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 3i2b_1_F DATA FIRST_RESID 8 DATA SEQUENCE RRCQAQVSRR ISFSASHRLY SKFLSDEENL KLFGKCNNPN GHGHNYKVVV DATA SEQUENCE TVHGEIDPAT GMVMNLADLK KYMEEAIMQP LDHKNLDMDV PYFADVVSTT DATA SEQUENCE ENVAVYIWDN LQKVLPVGVL YKVKVYETDN NIVVYKGE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.293 176.300 -0.012 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 9 R N 0.832 121.322 120.500 -0.016 0.000 2.670 9 R HA 0.797 5.138 4.340 0.000 0.000 0.289 9 R C -1.060 175.225 176.300 -0.025 0.000 0.965 9 R CA -0.822 55.266 56.100 -0.019 0.000 0.899 9 R CB 2.358 32.645 30.300 -0.021 0.000 1.173 9 R HN 0.644 nan 8.270 nan 0.000 0.456 10 C N 2.182 121.466 119.300 -0.027 0.000 2.441 10 C HA 0.357 4.817 4.460 0.000 0.000 0.318 10 C C -0.198 174.767 174.990 -0.041 0.000 1.222 10 C CA -0.873 58.127 59.018 -0.030 0.000 1.474 10 C CB 1.817 29.544 27.740 -0.022 0.000 2.125 10 C HN 0.597 nan 8.230 nan 0.000 0.479 11 Q N 1.583 121.350 119.800 -0.055 0.000 2.230 11 Q HA 0.772 5.112 4.340 0.000 0.000 0.253 11 Q C -0.234 175.727 176.000 -0.064 0.000 0.919 11 Q CA 0.012 55.768 55.803 -0.078 0.000 0.908 11 Q CB 2.206 30.874 28.738 -0.118 0.000 1.245 11 Q HN 0.908 nan 8.270 nan 0.000 0.437 12 A N 1.993 124.779 122.820 -0.056 0.000 2.594 12 A HA 0.576 4.896 4.320 0.000 0.000 0.291 12 A C -1.303 176.269 177.584 -0.020 0.000 1.105 12 A CA -0.713 51.302 52.037 -0.035 0.000 0.694 12 A CB 1.673 20.665 19.000 -0.014 0.000 1.291 12 A HN 0.669 nan 8.150 nan 0.000 0.410 13 Q N 0.078 119.869 119.800 -0.015 0.000 2.312 13 Q HA 0.639 4.979 4.340 0.000 0.000 0.263 13 Q C -1.256 174.766 176.000 0.037 0.000 0.995 13 Q CA -0.711 55.098 55.803 0.010 0.000 0.853 13 Q CB 2.489 31.212 28.738 -0.024 0.000 1.300 13 Q HN 0.470 nan 8.270 nan 0.000 0.448 14 V N 1.575 121.523 119.914 0.056 0.000 2.588 14 V HA 0.534 4.654 4.120 0.000 0.000 0.304 14 V C -0.674 175.462 176.094 0.070 0.000 1.042 14 V CA -0.582 61.751 62.300 0.055 0.000 0.877 14 V CB 2.136 33.988 31.823 0.048 0.000 0.996 14 V HN 0.750 nan 8.190 nan 0.000 0.425 15 S N 3.800 119.542 115.700 0.070 0.000 2.542 15 S HA 0.748 5.219 4.470 0.000 0.000 0.293 15 S C -0.660 173.982 174.600 0.071 0.000 1.089 15 S CA -0.775 57.474 58.200 0.081 0.000 0.961 15 S CB 2.183 65.440 63.200 0.095 0.000 1.062 15 S HN 0.726 nan 8.310 nan 0.000 0.483 16 R N 1.251 121.796 120.500 0.076 0.000 2.628 16 R HA 0.522 4.862 4.340 0.000 0.000 0.288 16 R C -1.061 175.289 176.300 0.084 0.000 0.980 16 R CA -0.707 55.435 56.100 0.071 0.000 0.891 16 R CB 1.449 31.788 30.300 0.064 0.000 1.188 16 R HN 0.650 nan 8.270 nan 0.000 0.450 17 R N 5.472 126.017 120.500 0.075 0.000 2.445 17 R HA 0.525 4.865 4.340 0.000 0.000 0.308 17 R C -0.565 175.781 176.300 0.076 0.000 0.961 17 R CA -0.497 55.651 56.100 0.080 0.000 0.862 17 R CB 0.864 31.195 30.300 0.053 0.000 1.144 17 R HN 0.671 nan 8.270 nan 0.000 0.447 18 I N -0.537 120.095 120.570 0.102 0.000 3.174 18 I HA 0.645 4.815 4.170 0.000 0.000 0.313 18 I C -0.975 175.219 176.117 0.128 0.000 1.155 18 I CA -1.046 60.319 61.300 0.110 0.000 0.977 18 I CB 2.540 40.620 38.000 0.134 0.000 1.248 18 I HN 0.632 nan 8.210 nan 0.000 0.453 19 S N 1.316 117.093 115.700 0.128 0.000 2.599 19 S HA 0.878 5.348 4.470 0.000 0.000 0.294 19 S C -0.841 173.895 174.600 0.227 0.000 1.094 19 S CA -0.655 57.614 58.200 0.115 0.000 0.931 19 S CB 1.912 65.120 63.200 0.014 0.000 1.093 19 S HN 0.832 nan 8.310 nan 0.000 0.488 20 F N -1.556 118.452 119.950 0.096 0.000 2.626 20 F HA 0.859 5.386 4.527 0.000 0.000 0.311 20 F C -0.901 174.939 175.800 0.066 0.000 1.088 20 F CA -0.968 57.073 58.000 0.069 0.000 0.949 20 F CB 1.276 40.310 39.000 0.057 0.000 1.322 20 F HN 0.481 nan 8.300 nan 0.000 0.461 21 S N 1.523 117.264 115.700 0.067 0.000 2.462 21 S HA 0.903 5.373 4.470 0.000 0.000 0.294 21 S C -0.568 174.066 174.600 0.055 0.000 1.144 21 S CA -0.318 57.828 58.200 -0.089 0.000 1.088 21 S CB 1.178 64.149 63.200 -0.381 0.000 1.009 21 S HN 1.064 nan 8.310 nan 0.000 0.484 22 A N 2.244 125.140 122.820 0.126 0.000 2.606 22 A HA 0.826 5.146 4.320 0.000 0.000 0.293 22 A C -0.447 177.176 177.584 0.065 0.000 1.082 22 A CA -0.867 51.261 52.037 0.152 0.000 0.685 22 A CB 1.287 20.462 19.000 0.292 0.000 1.284 22 A HN 0.827 nan 8.150 nan 0.000 0.408 23 S N 0.185 115.894 115.700 0.014 0.000 2.638 23 S HA 0.924 5.394 4.470 0.000 0.000 0.298 23 S C -0.384 174.224 174.600 0.014 0.000 1.111 23 S CA -0.041 58.135 58.200 -0.041 0.000 1.027 23 S CB 1.008 64.177 63.200 -0.053 0.000 1.064 23 S HN 1.737 nan 8.310 nan 0.000 0.525 24 H N -0.673 118.229 119.070 -0.279 0.000 2.948 24 H HA 0.725 5.282 4.556 0.000 0.000 0.315 24 H C -1.175 173.990 175.328 -0.272 0.000 1.360 24 H CA -1.339 54.560 56.048 -0.247 0.000 1.125 24 H CB 1.381 31.020 29.762 -0.206 0.000 1.844 24 H HN 0.799 nan 8.280 nan 0.000 0.529 25 R N 1.593 121.900 120.500 -0.322 0.000 2.621 25 R HA 0.387 4.727 4.340 0.000 0.000 0.284 25 R C -1.594 174.497 176.300 -0.349 0.000 0.998 25 R CA -0.857 55.056 56.100 -0.312 0.000 0.895 25 R CB 1.898 32.118 30.300 -0.134 0.000 1.195 25 R HN 0.658 nan 8.270 nan 0.000 0.450 26 L N 5.236 126.215 121.223 -0.406 0.000 2.265 26 L HA 0.422 4.762 4.340 0.000 0.000 0.288 26 L C -0.938 175.614 176.870 -0.530 0.000 1.058 26 L CA -0.450 54.003 54.840 -0.645 0.000 0.809 26 L CB 0.736 42.183 42.059 -1.020 0.000 1.179 26 L HN 0.655 nan 8.230 nan 0.000 0.429 27 Y N 3.011 123.014 120.300 -0.495 0.000 2.474 27 Y HA 0.353 4.903 4.550 0.000 0.000 0.326 27 Y C -1.066 174.838 175.900 0.006 0.000 1.160 27 Y CA -0.651 57.379 58.100 -0.116 0.000 1.056 27 Y CB 1.943 40.368 38.460 -0.059 0.000 1.330 27 Y HN 0.447 nan 8.280 nan 0.000 0.447 28 S N 4.195 119.639 115.700 -0.425 0.000 2.478 28 S HA 0.531 5.001 4.470 0.000 0.000 0.312 28 S C 0.658 174.950 174.600 -0.513 0.000 1.094 28 S CA 0.065 58.109 58.200 -0.259 0.000 1.081 28 S CB 1.407 64.616 63.200 0.016 0.000 1.007 28 S HN 1.105 nan 8.310 nan 0.000 0.475 29 K N 2.487 122.776 120.400 -0.185 0.000 2.286 29 K HA -0.013 4.307 4.320 0.000 0.000 0.203 29 K C 1.719 178.270 176.600 -0.083 0.000 1.045 29 K CA 2.174 58.427 56.287 -0.056 0.000 0.935 29 K CB -1.136 31.398 32.500 0.057 0.000 0.737 29 K HN 0.732 nan 8.250 nan 0.000 0.460 30 F N -0.852 119.042 119.950 -0.094 0.000 2.473 30 F HA 0.321 4.848 4.527 0.000 0.000 0.294 30 F C 1.002 176.756 175.800 -0.076 0.000 1.103 30 F CA -0.586 57.377 58.000 -0.061 0.000 1.442 30 F CB -0.021 38.957 39.000 -0.037 0.000 1.097 30 F HN 0.134 nan 8.300 nan 0.000 0.547 31 L N -0.552 120.599 121.223 -0.120 0.000 2.416 31 L HA 0.413 4.753 4.340 0.000 0.000 0.263 31 L C 0.697 177.508 176.870 -0.098 0.000 1.065 31 L CA -0.432 54.345 54.840 -0.104 0.000 0.798 31 L CB 1.005 42.997 42.059 -0.112 0.000 1.267 31 L HN 0.104 nan 8.230 nan 0.000 0.467 32 S N -1.456 114.211 115.700 -0.055 0.000 2.601 32 S HA 0.349 4.819 4.470 0.000 0.000 0.271 32 S C 0.988 175.592 174.600 0.005 0.000 1.305 32 S CA -0.057 58.133 58.200 -0.017 0.000 1.022 32 S CB 0.805 64.001 63.200 -0.007 0.000 0.940 32 S HN 0.710 nan 8.310 nan 0.000 0.525 33 D N 1.164 121.600 120.400 0.059 0.000 2.239 33 D HA -0.093 4.547 4.640 0.000 0.000 0.202 33 D C 1.962 178.303 176.300 0.067 0.000 0.993 33 D CA 2.283 56.346 54.000 0.104 0.000 0.874 33 D CB -1.346 39.521 40.800 0.112 0.000 0.922 33 D HN 0.947 nan 8.370 nan 0.000 0.464 34 E N -0.037 120.184 120.200 0.035 0.000 2.076 34 E HA -0.026 4.324 4.350 0.000 0.000 0.190 34 E C 1.955 178.557 176.600 0.003 0.000 0.979 34 E CA 1.203 57.614 56.400 0.019 0.000 0.807 34 E CB -0.546 29.160 29.700 0.009 0.000 0.761 34 E HN 0.777 nan 8.360 nan 0.000 0.454 35 E N 0.275 120.467 120.200 -0.014 0.000 2.299 35 E HA 0.013 4.363 4.350 0.000 0.000 0.193 35 E C 2.053 178.612 176.600 -0.068 0.000 0.998 35 E CA 0.403 56.775 56.400 -0.046 0.000 0.851 35 E CB 0.186 29.850 29.700 -0.060 0.000 0.795 35 E HN 0.345 nan 8.360 nan 0.000 0.492 36 N N 0.635 119.322 118.700 -0.022 0.000 2.166 36 N HA -0.165 4.575 4.740 0.000 0.000 0.186 36 N C 2.185 177.761 175.510 0.109 0.000 1.019 36 N CA 1.369 54.454 53.050 0.059 0.000 0.856 36 N CB -0.227 38.343 38.487 0.138 0.000 0.993 36 N HN 0.175 nan 8.380 nan 0.000 0.426 37 L N 1.376 122.645 121.223 0.076 0.000 2.017 37 L HA -0.123 4.217 4.340 0.000 0.000 0.208 37 L C 2.843 179.723 176.870 0.017 0.000 1.073 37 L CA 2.789 57.668 54.840 0.065 0.000 0.745 37 L CB -2.090 39.996 42.059 0.046 0.000 0.894 37 L HN 0.409 nan 8.230 nan 0.000 0.432 38 K N -0.440 119.945 120.400 -0.025 0.000 2.057 38 K HA -0.014 4.306 4.320 0.000 0.000 0.207 38 K C 2.219 178.757 176.600 -0.103 0.000 1.049 38 K CA 1.664 57.919 56.287 -0.054 0.000 0.931 38 K CB -0.887 31.578 32.500 -0.059 0.000 0.714 38 K HN 0.635 nan 8.250 nan 0.000 0.440 39 L N -1.058 120.045 121.223 -0.199 0.000 2.095 39 L HA 0.280 4.621 4.340 0.000 0.000 0.204 39 L C 1.876 178.522 176.870 -0.374 0.000 1.080 39 L CA 1.649 56.258 54.840 -0.385 0.000 0.759 39 L CB -0.328 41.309 42.059 -0.704 0.000 0.914 39 L HN 0.323 nan 8.230 nan 0.000 0.439 40 F N -0.358 119.586 119.950 -0.010 0.000 2.746 40 F HA 0.464 4.991 4.527 0.000 0.000 0.297 40 F C 1.892 177.682 175.800 -0.017 0.000 1.113 40 F CA 0.158 58.154 58.000 -0.006 0.000 1.367 40 F CB -0.896 38.106 39.000 0.004 0.000 1.111 40 F HN 0.214 nan 8.300 nan 0.000 0.590 41 G N 1.139 110.012 108.800 0.122 0.000 2.651 41 G HA2 -0.449 3.511 3.960 0.000 0.000 0.315 41 G HA3 -0.449 3.511 3.960 0.000 0.000 0.315 41 G C 1.363 176.290 174.900 0.045 0.000 1.258 41 G CA 0.815 45.951 45.100 0.060 0.000 1.002 41 G HN 0.287 nan 8.290 nan 0.000 0.551 42 K N -0.639 119.760 120.400 -0.002 0.000 2.209 42 K HA -0.006 4.314 4.320 0.000 0.000 0.204 42 K C 2.590 179.118 176.600 -0.119 0.000 1.048 42 K CA 1.377 57.633 56.287 -0.052 0.000 0.940 42 K CB -0.377 32.078 32.500 -0.075 0.000 0.729 42 K HN 0.464 nan 8.250 nan 0.000 0.451 43 C N 1.094 120.327 119.300 -0.112 0.000 2.449 43 C HA -0.037 4.423 4.460 0.000 0.000 0.283 43 C C 1.895 176.857 174.990 -0.046 0.000 1.453 43 C CA 0.369 59.280 59.018 -0.178 0.000 1.779 43 C CB -1.294 26.423 27.740 -0.039 0.000 1.779 43 C HN 0.507 nan 8.230 nan 0.000 0.546 44 N N 1.596 120.316 118.700 0.033 0.000 2.336 44 N HA -0.033 4.707 4.740 0.000 0.000 0.189 44 N C 0.135 175.675 175.510 0.050 0.000 1.113 44 N CA -0.051 53.042 53.050 0.072 0.000 0.858 44 N CB -0.283 38.309 38.487 0.177 0.000 0.970 44 N HN 0.482 nan 8.380 nan 0.000 0.471 45 N N 2.017 120.729 118.700 0.021 0.000 2.223 45 N HA -0.066 4.674 4.740 0.000 0.000 0.271 45 N C -1.699 173.822 175.510 0.017 0.000 1.315 45 N CA -0.806 52.255 53.050 0.017 0.000 0.835 45 N CB 1.015 39.507 38.487 0.008 0.000 1.066 45 N HN 0.085 nan 8.380 nan 0.000 0.486 46 P HA -0.141 nan 4.420 nan 0.000 0.216 46 P C 0.114 177.398 177.300 -0.026 0.000 1.150 46 P CA 1.294 64.388 63.100 -0.011 0.000 0.843 46 P CB 0.194 31.889 31.700 -0.009 0.000 0.787 47 N N -1.050 117.642 118.700 -0.014 0.000 2.322 47 N HA 0.167 4.907 4.740 0.000 0.000 0.194 47 N C 1.011 176.512 175.510 -0.015 0.000 1.126 47 N CA 0.949 53.988 53.050 -0.018 0.000 0.845 47 N CB 0.245 38.725 38.487 -0.011 0.000 0.976 47 N HN 0.121 nan 8.380 nan 0.000 0.475 48 G N 0.783 109.582 108.800 -0.002 0.000 2.710 48 G HA2 -0.156 3.804 3.960 0.000 0.000 0.668 48 G HA3 -0.156 3.804 3.960 0.000 0.000 0.668 48 G C -0.825 174.118 174.900 0.071 0.000 1.320 48 G CA -0.261 44.838 45.100 -0.002 0.000 0.860 48 G HN 0.508 nan 8.290 nan 0.000 0.538 49 H N -1.416 117.603 119.070 -0.084 0.000 2.984 49 H HA 0.864 5.420 4.556 0.000 0.000 0.277 49 H C 0.208 175.456 175.328 -0.133 0.000 1.502 49 H CA -0.142 55.838 56.048 -0.112 0.000 1.195 49 H CB 1.377 31.060 29.762 -0.133 0.000 1.866 49 H HN 2.140 nan 8.280 nan 0.000 0.594 50 G N -0.733 107.863 108.800 -0.340 0.000 2.682 50 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 50 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 50 G C -1.971 172.461 174.900 -0.779 0.000 1.425 50 G CA -0.653 44.157 45.100 -0.485 0.000 0.807 50 G HN 0.760 nan 8.290 nan 0.000 0.482 51 H N -0.134 118.798 119.070 -0.230 0.000 3.012 51 H HA 0.334 4.890 4.556 0.000 0.000 0.367 51 H C -0.816 174.290 175.328 -0.370 0.000 1.211 51 H CA -0.848 54.956 56.048 -0.407 0.000 1.139 51 H CB 2.073 31.276 29.762 -0.931 0.000 1.838 51 H HN 0.357 nan 8.280 nan 0.000 0.550 52 N N 2.392 120.983 118.700 -0.181 0.000 2.555 52 N HA 0.077 4.818 4.740 0.000 0.000 0.244 52 N C -0.539 174.796 175.510 -0.292 0.000 1.114 52 N CA -0.023 52.911 53.050 -0.194 0.000 0.963 52 N CB -0.012 38.403 38.487 -0.120 0.000 1.276 52 N HN 0.332 nan 8.380 nan 0.000 0.510 53 Y N 1.040 121.037 120.300 -0.504 0.000 2.411 53 Y HA 0.077 4.627 4.550 0.000 0.000 0.333 53 Y C 1.177 176.844 175.900 -0.388 0.000 1.186 53 Y CA 0.306 58.056 58.100 -0.584 0.000 1.381 53 Y CB 0.955 38.699 38.460 -1.194 0.000 1.273 53 Y HN 0.051 nan 8.280 nan 0.000 0.546 54 K N 2.254 122.657 120.400 0.005 0.000 2.221 54 K HA 0.689 5.009 4.320 0.000 0.000 0.258 54 K C -1.495 175.244 176.600 0.231 0.000 0.944 54 K CA -0.890 55.434 56.287 0.061 0.000 0.823 54 K CB 2.177 34.624 32.500 -0.088 0.000 1.113 54 K HN 0.309 nan 8.250 nan 0.000 0.431 55 V N 2.528 122.582 119.914 0.233 0.000 2.588 55 V HA 0.328 4.448 4.120 0.000 0.000 0.304 55 V C -0.600 175.625 176.094 0.219 0.000 1.042 55 V CA -1.017 61.444 62.300 0.269 0.000 0.877 55 V CB 1.901 33.900 31.823 0.294 0.000 0.996 55 V HN 0.449 nan 8.190 nan 0.000 0.425 56 V N 5.206 125.257 119.914 0.228 0.000 2.357 56 V HA 0.454 4.574 4.120 0.000 0.000 0.284 56 V C -0.143 176.044 176.094 0.155 0.000 1.018 56 V CA -0.575 61.834 62.300 0.183 0.000 0.841 56 V CB 1.771 33.717 31.823 0.205 0.000 0.991 56 V HN 0.623 nan 8.190 nan 0.000 0.437 57 V N 4.295 124.285 119.914 0.126 0.000 2.394 57 V HA 0.490 4.610 4.120 0.000 0.000 0.282 57 V C 0.314 176.464 176.094 0.094 0.000 1.031 57 V CA -0.141 62.219 62.300 0.100 0.000 0.881 57 V CB 1.967 33.832 31.823 0.069 0.000 0.982 57 V HN 0.940 nan 8.190 nan 0.000 0.451 58 T N 4.708 119.323 114.554 0.101 0.000 2.792 58 T HA 0.588 4.939 4.350 0.000 0.000 0.280 58 T C -0.268 174.488 174.700 0.093 0.000 0.990 58 T CA -0.416 61.760 62.100 0.126 0.000 0.960 58 T CB 1.536 70.536 68.868 0.219 0.000 0.939 58 T HN 0.659 nan 8.240 nan 0.000 0.439 59 V N 1.330 121.284 119.914 0.067 0.000 2.975 59 V HA 0.835 4.955 4.120 0.000 0.000 0.318 59 V C -0.527 175.623 176.094 0.093 0.000 1.077 59 V CA -0.984 61.337 62.300 0.036 0.000 1.000 59 V CB 1.557 33.396 31.823 0.027 0.000 1.066 59 V HN 1.113 nan 8.190 nan 0.000 0.452 60 H N 0.053 119.130 119.070 0.010 0.000 2.985 60 H HA 0.967 5.523 4.556 0.000 0.000 0.360 60 H C -0.268 175.037 175.328 -0.039 0.000 1.221 60 H CA -0.661 55.355 56.048 -0.053 0.000 1.121 60 H CB 2.299 31.957 29.762 -0.173 0.000 1.854 60 H HN 1.366 nan 8.280 nan 0.000 0.551 61 G N 0.456 109.261 108.800 0.008 0.000 2.327 61 G HA2 0.068 4.028 3.960 0.000 0.000 0.291 61 G HA3 0.068 4.028 3.960 0.000 0.000 0.291 61 G C -1.636 173.225 174.900 -0.065 0.000 1.290 61 G CA -1.004 44.056 45.100 -0.067 0.000 0.857 61 G HN 0.804 nan 8.290 nan 0.000 0.520 62 E N -0.401 119.766 120.200 -0.054 0.000 2.373 62 E HA 0.366 4.716 4.350 0.000 0.000 0.267 62 E C 0.270 176.857 176.600 -0.022 0.000 1.032 62 E CA -0.455 55.920 56.400 -0.042 0.000 0.889 62 E CB 0.530 30.209 29.700 -0.036 0.000 0.984 62 E HN 0.321 nan 8.360 nan 0.000 0.425 63 I N 4.241 124.799 120.570 -0.020 0.000 2.494 63 I HA -0.059 4.111 4.170 0.000 0.000 0.289 63 I C 0.596 176.708 176.117 -0.008 0.000 1.106 63 I CA 0.030 61.325 61.300 -0.010 0.000 1.369 63 I CB 0.186 38.180 38.000 -0.009 0.000 1.410 63 I HN 0.487 nan 8.210 nan 0.000 0.523 64 D N 10.492 130.890 120.400 -0.003 0.000 2.412 64 D HA 0.009 4.649 4.640 0.000 0.000 0.257 64 D C -1.293 175.006 176.300 -0.003 0.000 1.217 64 D CA -1.392 52.606 54.000 -0.003 0.000 0.897 64 D CB 1.413 42.213 40.800 0.001 0.000 1.132 64 D HN 0.308 nan 8.370 nan 0.000 0.493 65 P HA -0.105 nan 4.420 nan 0.000 0.220 65 P C 0.750 178.048 177.300 -0.003 0.000 1.148 65 P CA 0.772 63.870 63.100 -0.004 0.000 0.803 65 P CB 0.278 31.975 31.700 -0.005 0.000 0.782 66 A N -0.124 122.695 122.820 -0.002 0.000 1.984 66 A HA -0.006 4.314 4.320 0.000 0.000 0.214 66 A C 2.113 179.696 177.584 -0.001 0.000 1.173 66 A CA 1.863 53.899 52.037 -0.001 0.000 0.673 66 A CB -1.200 17.799 19.000 -0.001 0.000 0.830 66 A HN 0.351 nan 8.150 nan 0.000 0.453 67 T N -5.729 108.825 114.554 0.000 0.000 2.990 67 T HA 0.413 4.763 4.350 0.000 0.000 0.249 67 T C 1.393 176.094 174.700 0.002 0.000 1.039 67 T CA 1.183 63.283 62.100 0.001 0.000 1.036 67 T CB 0.268 69.138 68.868 0.002 0.000 0.994 67 T HN 1.649 nan 8.240 nan 0.000 0.489 68 G N 1.546 110.347 108.800 0.001 0.000 2.136 68 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 68 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 68 G C -0.138 174.764 174.900 0.004 0.000 0.989 68 G CA 0.370 45.471 45.100 0.002 0.000 0.682 68 G HN 0.596 nan 8.290 nan 0.000 0.522 69 M N -0.738 118.865 119.600 0.005 0.000 2.457 69 M HA 0.450 4.931 4.480 0.000 0.000 0.300 69 M C 1.212 177.519 176.300 0.011 0.000 1.141 69 M CA -0.806 54.500 55.300 0.010 0.000 0.901 69 M CB 2.344 34.951 32.600 0.011 0.000 1.687 69 M HN -0.111 nan 8.290 nan 0.000 0.449 70 V N 1.596 121.520 119.914 0.017 0.000 2.426 70 V HA 0.185 4.305 4.120 0.000 0.000 0.242 70 V C 0.426 176.538 176.094 0.031 0.000 1.036 70 V CA 1.171 63.483 62.300 0.020 0.000 1.044 70 V CB 0.390 32.229 31.823 0.026 0.000 0.688 70 V HN 0.821 nan 8.190 nan 0.000 0.462 71 M N -0.203 119.419 119.600 0.037 0.000 2.470 71 M HA 0.422 4.902 4.480 0.000 0.000 0.285 71 M C -1.347 174.976 176.300 0.039 0.000 1.213 71 M CA -0.616 54.713 55.300 0.048 0.000 0.901 71 M CB 1.931 34.574 32.600 0.071 0.000 1.718 71 M HN 0.141 nan 8.290 nan 0.000 0.469 72 N N 3.304 122.023 118.700 0.032 0.000 2.452 72 N HA 0.163 4.903 4.740 0.000 0.000 0.266 72 N C 0.401 175.917 175.510 0.010 0.000 1.209 72 N CA 0.214 53.271 53.050 0.013 0.000 0.929 72 N CB 0.548 39.034 38.487 -0.002 0.000 1.063 72 N HN 0.799 nan 8.380 nan 0.000 0.472 73 L N 2.745 123.973 121.223 0.008 0.000 2.456 73 L HA -0.053 4.287 4.340 0.000 0.000 0.224 73 L C 2.110 178.971 176.870 -0.014 0.000 1.148 73 L CA 0.528 55.373 54.840 0.009 0.000 0.825 73 L CB -0.325 41.742 42.059 0.014 0.000 0.937 73 L HN 0.581 nan 8.230 nan 0.000 0.450 74 A N 0.310 123.113 122.820 -0.029 0.000 1.873 74 A HA -0.197 4.123 4.320 0.000 0.000 0.215 74 A C 1.895 179.415 177.584 -0.105 0.000 1.186 74 A CA 1.819 53.823 52.037 -0.055 0.000 0.616 74 A CB -0.374 18.595 19.000 -0.052 0.000 0.823 74 A HN 0.298 nan 8.150 nan 0.000 0.442 75 D N -0.382 119.945 120.400 -0.122 0.000 2.084 75 D HA -0.131 4.509 4.640 0.000 0.000 0.194 75 D C 1.795 177.948 176.300 -0.245 0.000 0.990 75 D CA 1.118 54.961 54.000 -0.262 0.000 0.826 75 D CB -0.464 40.249 40.800 -0.145 0.000 0.971 75 D HN 0.259 nan 8.370 nan 0.000 0.453 76 L N 1.140 122.357 121.223 -0.009 0.000 2.079 76 L HA -0.151 4.189 4.340 0.000 0.000 0.210 76 L C 2.011 178.907 176.870 0.043 0.000 1.081 76 L CA 1.726 56.626 54.840 0.100 0.000 0.752 76 L CB -0.531 41.582 42.059 0.090 0.000 0.896 76 L HN -0.064 nan 8.230 nan 0.000 0.433 77 K N -0.532 119.861 120.400 -0.011 0.000 2.032 77 K HA -0.249 4.072 4.320 0.000 0.000 0.209 77 K C 2.132 178.711 176.600 -0.035 0.000 1.048 77 K CA 1.928 58.208 56.287 -0.012 0.000 0.927 77 K CB -0.034 32.453 32.500 -0.021 0.000 0.712 77 K HN 0.301 nan 8.250 nan 0.000 0.441 78 K N -0.605 119.725 120.400 -0.117 0.000 2.025 78 K HA -0.150 4.170 4.320 0.000 0.000 0.207 78 K C 2.186 178.739 176.600 -0.078 0.000 1.049 78 K CA 1.689 57.891 56.287 -0.143 0.000 0.933 78 K CB -0.283 32.061 32.500 -0.261 0.000 0.714 78 K HN 0.139 nan 8.250 nan 0.000 0.438 79 Y N 0.865 121.148 120.300 -0.029 0.000 2.165 79 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 79 Y C 2.235 178.106 175.900 -0.047 0.000 1.155 79 Y CA 1.190 59.263 58.100 -0.045 0.000 1.164 79 Y CB -0.451 37.976 38.460 -0.055 0.000 0.978 79 Y HN 0.045 nan 8.280 nan 0.000 0.513 80 M N -0.832 118.845 119.600 0.129 0.000 2.254 80 M HA -0.158 4.322 4.480 0.000 0.000 0.265 80 M C 2.116 178.438 176.300 0.038 0.000 1.066 80 M CA 1.621 56.962 55.300 0.068 0.000 1.123 80 M CB -0.218 32.424 32.600 0.070 0.000 1.388 80 M HN 0.108 nan 8.290 nan 0.000 0.425 81 E N 0.799 121.016 120.200 0.029 0.000 2.077 81 E HA -0.191 4.159 4.350 0.000 0.000 0.193 81 E C 1.937 178.541 176.600 0.007 0.000 0.989 81 E CA 1.886 58.295 56.400 0.015 0.000 0.800 81 E CB -0.010 29.692 29.700 0.004 0.000 0.746 81 E HN 0.328 nan 8.360 nan 0.000 0.452 82 E N -1.135 119.073 120.200 0.014 0.000 2.076 82 E HA 0.046 4.396 4.350 0.000 0.000 0.190 82 E C 1.866 178.457 176.600 -0.016 0.000 0.979 82 E CA 1.042 57.446 56.400 0.007 0.000 0.807 82 E CB -0.306 29.411 29.700 0.028 0.000 0.761 82 E HN 0.495 nan 8.360 nan 0.000 0.454 83 A N -0.975 121.831 122.820 -0.023 0.000 2.132 83 A HA 0.323 4.643 4.320 0.000 0.000 0.213 83 A C 1.942 179.471 177.584 -0.091 0.000 1.154 83 A CA 0.867 52.855 52.037 -0.082 0.000 0.753 83 A CB -0.059 18.882 19.000 -0.099 0.000 0.826 83 A HN 0.492 nan 8.150 nan 0.000 0.469 84 I N -2.439 118.090 120.570 -0.068 0.000 3.669 84 I HA 0.042 4.212 4.170 0.000 0.000 0.255 84 I C 2.115 178.121 176.117 -0.186 0.000 1.144 84 I CA 0.075 61.297 61.300 -0.129 0.000 1.447 84 I CB -0.245 37.713 38.000 -0.070 0.000 1.622 84 I HN 0.033 nan 8.210 nan 0.000 0.435 85 M N 0.900 120.453 119.600 -0.078 0.000 2.067 85 M HA -0.186 4.294 4.480 0.000 0.000 0.260 85 M C 2.284 178.564 176.300 -0.034 0.000 1.069 85 M CA 1.979 57.257 55.300 -0.038 0.000 1.117 85 M CB -1.315 31.304 32.600 0.033 0.000 1.334 85 M HN 0.263 nan 8.290 nan 0.000 0.407 86 Q N -0.185 119.604 119.800 -0.018 0.000 2.030 86 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 86 Q C -0.430 175.566 176.000 -0.007 0.000 0.986 86 Q CA 1.871 57.671 55.803 -0.003 0.000 0.843 86 Q CB -1.187 27.551 28.738 0.000 0.000 0.904 86 Q HN 0.437 nan 8.270 nan 0.000 0.420 87 P HA -0.067 nan 4.420 nan 0.000 0.224 87 P C 0.909 178.182 177.300 -0.045 0.000 1.157 87 P CA 1.173 64.278 63.100 0.009 0.000 0.799 87 P CB 0.193 31.946 31.700 0.088 0.000 0.809 88 L N -1.386 119.738 121.223 -0.165 0.000 2.609 88 L HA 0.259 4.599 4.340 0.000 0.000 0.230 88 L C 0.812 177.583 176.870 -0.165 0.000 1.064 88 L CA -0.151 54.501 54.840 -0.314 0.000 0.873 88 L CB -0.288 41.252 42.059 -0.866 0.000 1.139 88 L HN -0.120 nan 8.230 nan 0.000 0.490 89 D N -0.221 120.142 120.400 -0.062 0.000 2.351 89 D HA 0.091 4.731 4.640 0.000 0.000 0.251 89 D C -0.005 176.434 176.300 0.232 0.000 1.137 89 D CA 0.038 54.136 54.000 0.164 0.000 0.879 89 D CB 0.261 41.194 40.800 0.222 0.000 1.181 89 D HN 0.139 nan 8.370 nan 0.000 0.448 90 H N 1.310 120.465 119.070 0.141 0.000 2.756 90 H HA -0.150 4.406 4.556 0.000 0.000 0.315 90 H C -0.621 174.745 175.328 0.063 0.000 1.210 90 H CA 0.924 57.026 56.048 0.090 0.000 1.150 90 H CB -0.683 29.117 29.762 0.064 0.000 1.463 90 H HN 0.228 nan 8.280 nan 0.000 0.427 91 K N 0.598 121.063 120.400 0.107 0.000 2.395 91 K HA 0.388 4.708 4.320 0.000 0.000 0.247 91 K C 0.051 176.675 176.600 0.041 0.000 0.973 91 K CA -1.077 55.250 56.287 0.067 0.000 0.828 91 K CB 1.635 34.159 32.500 0.039 0.000 1.272 91 K HN 0.133 nan 8.250 nan 0.000 0.439 92 N N 2.628 121.343 118.700 0.025 0.000 2.439 92 N HA 0.142 4.882 4.740 0.000 0.000 0.249 92 N C 0.968 176.476 175.510 -0.005 0.000 1.003 92 N CA -0.048 53.006 53.050 0.007 0.000 0.942 92 N CB 0.573 39.062 38.487 0.004 0.000 1.115 92 N HN 0.517 nan 8.380 nan 0.000 0.505 93 L N 2.106 123.304 121.223 -0.041 0.000 2.012 93 L HA -0.176 4.164 4.340 0.000 0.000 0.210 93 L C 1.306 178.166 176.870 -0.016 0.000 1.073 93 L CA 1.233 56.007 54.840 -0.111 0.000 0.748 93 L CB -0.162 41.678 42.059 -0.367 0.000 0.891 93 L HN 0.517 nan 8.230 nan 0.000 0.431 94 D N -0.539 119.851 120.400 -0.016 0.000 2.269 94 D HA -0.099 4.541 4.640 0.000 0.000 0.208 94 D C 2.157 178.481 176.300 0.041 0.000 0.963 94 D CA 1.225 55.246 54.000 0.035 0.000 0.864 94 D CB 0.178 40.974 40.800 -0.007 0.000 0.936 94 D HN 0.468 nan 8.370 nan 0.000 0.505 95 M N -0.192 119.421 119.600 0.021 0.000 2.571 95 M HA 0.045 4.525 4.480 0.000 0.000 0.259 95 M C 0.819 177.137 176.300 0.029 0.000 1.205 95 M CA 0.467 55.777 55.300 0.017 0.000 1.138 95 M CB 0.640 33.240 32.600 0.000 0.000 1.329 95 M HN -0.246 nan 8.290 nan 0.000 0.503 96 D N 0.270 120.691 120.400 0.036 0.000 2.388 96 D HA 0.124 4.764 4.640 0.000 0.000 0.208 96 D C 0.221 176.552 176.300 0.052 0.000 1.035 96 D CA 0.634 54.656 54.000 0.037 0.000 0.875 96 D CB 1.129 41.948 40.800 0.032 0.000 0.984 96 D HN 0.091 nan 8.370 nan 0.000 0.508 97 V N 2.906 122.867 119.914 0.079 0.000 2.311 97 V HA 0.146 4.266 4.120 0.000 0.000 0.275 97 V C -1.561 174.603 176.094 0.117 0.000 1.022 97 V CA -1.276 61.084 62.300 0.100 0.000 0.830 97 V CB 1.753 33.655 31.823 0.131 0.000 1.012 97 V HN -0.168 nan 8.190 nan 0.000 0.452 98 P HA -0.222 nan 4.420 nan 0.000 0.216 98 P C 1.529 178.860 177.300 0.050 0.000 1.150 98 P CA 1.387 64.527 63.100 0.067 0.000 0.843 98 P CB 0.092 31.831 31.700 0.064 0.000 0.787 99 Y N -0.680 119.546 120.300 -0.123 0.000 2.181 99 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 99 Y C 1.483 177.153 175.900 -0.383 0.000 1.179 99 Y CA 1.533 59.465 58.100 -0.280 0.000 1.179 99 Y CB -0.726 37.474 38.460 -0.432 0.000 0.973 99 Y HN -0.150 nan 8.280 nan 0.000 0.519 100 F N -0.523 119.423 119.950 -0.006 0.000 2.731 100 F HA 0.245 4.772 4.527 0.000 0.000 0.304 100 F C 2.025 177.787 175.800 -0.063 0.000 1.133 100 F CA 0.299 58.256 58.000 -0.072 0.000 1.380 100 F CB -0.714 38.269 39.000 -0.029 0.000 1.079 100 F HN 0.126 nan 8.300 nan 0.000 0.550 101 A N 0.478 123.326 122.820 0.046 0.000 1.933 101 A HA -0.177 4.143 4.320 0.000 0.000 0.218 101 A C 1.299 178.896 177.584 0.021 0.000 1.175 101 A CA 2.055 54.112 52.037 0.033 0.000 0.628 101 A CB -0.474 18.531 19.000 0.009 0.000 0.814 101 A HN 0.387 nan 8.150 nan 0.000 0.444 102 D N -2.010 118.365 120.400 -0.040 0.000 2.740 102 D HA 0.362 5.002 4.640 0.000 0.000 0.301 102 D C -0.600 175.656 176.300 -0.074 0.000 1.408 102 D CA -0.279 53.703 54.000 -0.031 0.000 0.808 102 D CB -0.285 40.490 40.800 -0.042 0.000 1.128 102 D HN 0.041 nan 8.370 nan 0.000 0.465 103 V N 0.488 120.362 119.914 -0.067 0.000 2.638 103 V HA 0.354 4.474 4.120 0.000 0.000 0.306 103 V C 0.262 176.467 176.094 0.185 0.000 1.052 103 V CA -1.137 61.144 62.300 -0.032 0.000 0.885 103 V CB 2.283 33.925 31.823 -0.301 0.000 0.999 103 V HN 0.038 nan 8.190 nan 0.000 0.424 104 V N 3.769 123.772 119.914 0.149 0.000 2.585 104 V HA 0.080 4.200 4.120 0.000 0.000 0.296 104 V C 1.185 177.385 176.094 0.177 0.000 1.035 104 V CA 0.343 62.719 62.300 0.126 0.000 1.084 104 V CB 1.343 33.220 31.823 0.089 0.000 0.953 104 V HN 1.083 nan 8.190 nan 0.000 0.483 105 S N 2.100 117.833 115.700 0.056 0.000 2.994 105 S HA 0.100 4.570 4.470 0.000 0.000 0.247 105 S C 0.640 175.279 174.600 0.065 0.000 1.323 105 S CA -0.282 57.846 58.200 -0.119 0.000 1.246 105 S CB -0.974 62.015 63.200 -0.351 0.000 0.994 105 S HN 0.960 nan 8.310 nan 0.000 0.484 106 T N -1.376 113.243 114.554 0.109 0.000 2.856 106 T HA 0.155 4.505 4.350 0.000 0.000 0.306 106 T C 1.390 176.169 174.700 0.132 0.000 1.062 106 T CA -0.123 62.066 62.100 0.147 0.000 1.083 106 T CB 0.375 69.333 68.868 0.149 0.000 0.984 106 T HN 0.267 nan 8.240 nan 0.000 0.542 107 T N 1.329 115.967 114.554 0.139 0.000 2.759 107 T HA -0.103 4.247 4.350 0.000 0.000 0.269 107 T C 1.795 176.557 174.700 0.103 0.000 1.042 107 T CA 1.724 63.899 62.100 0.125 0.000 1.140 107 T CB -0.403 68.530 68.868 0.110 0.000 0.864 107 T HN 0.757 nan 8.240 nan 0.000 0.455 108 E N 1.440 121.693 120.200 0.088 0.000 2.070 108 E HA -0.118 4.232 4.350 0.000 0.000 0.197 108 E C 2.267 178.896 176.600 0.049 0.000 1.004 108 E CA 1.101 57.532 56.400 0.051 0.000 0.805 108 E CB -0.198 29.529 29.700 0.044 0.000 0.744 108 E HN 0.319 nan 8.360 nan 0.000 0.451 109 N N -0.237 118.542 118.700 0.132 0.000 2.331 109 N HA -0.070 4.670 4.740 0.000 0.000 0.180 109 N C 1.668 177.398 175.510 0.366 0.000 1.019 109 N CA 0.534 53.726 53.050 0.238 0.000 0.881 109 N CB 0.000 38.698 38.487 0.352 0.000 0.972 109 N HN 0.022 nan 8.380 nan 0.000 0.435 110 V N 1.344 121.429 119.914 0.284 0.000 2.427 110 V HA -0.155 3.965 4.120 0.000 0.000 0.248 110 V C 2.367 178.606 176.094 0.240 0.000 1.051 110 V CA 1.719 64.185 62.300 0.278 0.000 1.048 110 V CB -0.835 31.007 31.823 0.031 0.000 0.666 110 V HN 0.262 nan 8.190 nan 0.000 0.456 111 A N -0.287 122.622 122.820 0.149 0.000 1.930 111 A HA -0.134 4.186 4.320 0.000 0.000 0.217 111 A C 2.374 180.011 177.584 0.088 0.000 1.175 111 A CA 1.936 54.055 52.037 0.136 0.000 0.627 111 A CB -0.569 18.498 19.000 0.111 0.000 0.815 111 A HN 0.337 nan 8.150 nan 0.000 0.443 112 V N -1.314 118.533 119.914 -0.111 0.000 2.358 112 V HA -0.265 3.855 4.120 0.000 0.000 0.246 112 V C 2.350 178.445 176.094 0.002 0.000 1.047 112 V CA 2.002 64.130 62.300 -0.286 0.000 1.035 112 V CB -1.066 30.503 31.823 -0.424 0.000 0.658 112 V HN 0.735 nan 8.190 nan 0.000 0.452 113 Y N 0.717 120.959 120.300 -0.097 0.000 2.128 113 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 113 Y C 2.248 178.059 175.900 -0.149 0.000 1.154 113 Y CA 1.897 59.815 58.100 -0.303 0.000 1.149 113 Y CB -0.264 37.983 38.460 -0.356 0.000 0.976 113 Y HN 0.182 nan 8.280 nan 0.000 0.505 114 I N -0.651 119.924 120.570 0.009 0.000 2.179 114 I HA -0.334 3.836 4.170 0.000 0.000 0.242 114 I C 2.522 178.620 176.117 -0.032 0.000 1.088 114 I CA 1.465 62.736 61.300 -0.049 0.000 1.357 114 I CB -0.705 37.366 38.000 0.118 0.000 1.051 114 I HN 0.536 nan 8.210 nan 0.000 0.409 115 W N 2.623 123.892 121.300 -0.053 0.000 2.317 115 W HA -0.266 4.394 4.660 0.000 0.000 0.318 115 W C 2.015 178.483 176.519 -0.085 0.000 1.227 115 W CA 1.999 59.347 57.345 0.006 0.000 1.269 115 W CB -0.467 29.132 29.460 0.233 0.000 1.155 115 W HN 0.219 nan 8.180 nan 0.000 0.484 116 D N 0.094 120.576 120.400 0.137 0.000 2.117 116 D HA -0.191 4.449 4.640 0.000 0.000 0.197 116 D C 1.726 177.888 176.300 -0.230 0.000 0.987 116 D CA 1.426 55.415 54.000 -0.018 0.000 0.829 116 D CB -0.792 39.962 40.800 -0.075 0.000 0.961 116 D HN 0.123 nan 8.370 nan 0.000 0.460 117 N N 0.267 118.736 118.700 -0.385 0.000 2.084 117 N HA -0.070 4.670 4.740 0.000 0.000 0.190 117 N C 1.988 177.330 175.510 -0.280 0.000 1.030 117 N CA 0.442 53.258 53.050 -0.389 0.000 0.849 117 N CB -0.411 37.757 38.487 -0.532 0.000 1.012 117 N HN 0.191 nan 8.380 nan 0.000 0.423 118 L N 0.793 121.845 121.223 -0.284 0.000 2.046 118 L HA -0.151 4.189 4.340 0.000 0.000 0.208 118 L C 2.188 178.844 176.870 -0.357 0.000 1.077 118 L CA 1.012 55.675 54.840 -0.295 0.000 0.747 118 L CB -0.308 41.567 42.059 -0.307 0.000 0.896 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 Q N 0.207 119.772 119.800 -0.392 0.000 2.291 119 Q HA -0.179 4.162 4.340 0.000 0.000 0.205 119 Q C 1.799 177.660 176.000 -0.230 0.000 0.970 119 Q CA 1.080 56.677 55.803 -0.344 0.000 0.876 119 Q CB -0.107 28.439 28.738 -0.319 0.000 0.935 119 Q HN 0.514 nan 8.270 nan 0.000 0.455 120 K N 0.427 120.706 120.400 -0.202 0.000 2.525 120 K HA -0.019 4.301 4.320 0.000 0.000 0.192 120 K C 1.726 178.236 176.600 -0.149 0.000 1.029 120 K CA 0.627 56.825 56.287 -0.149 0.000 1.029 120 K CB 0.396 32.818 32.500 -0.130 0.000 0.814 120 K HN 0.121 nan 8.250 nan 0.000 0.503 121 V N -3.718 116.066 119.914 -0.217 0.000 3.368 121 V HA 0.212 4.333 4.120 0.000 0.000 0.255 121 V C 0.488 176.297 176.094 -0.474 0.000 1.466 121 V CA -0.460 61.697 62.300 -0.237 0.000 1.095 121 V CB -0.086 31.647 31.823 -0.150 0.000 0.899 121 V HN -0.048 nan 8.190 nan 0.000 0.440 122 L N 2.298 123.188 121.223 -0.555 0.000 2.436 122 L HA 0.455 4.795 4.340 0.000 0.000 0.265 122 L C -2.034 174.632 176.870 -0.340 0.000 1.168 122 L CA -1.603 52.859 54.840 -0.631 0.000 0.815 122 L CB 0.172 41.926 42.059 -0.508 0.000 1.109 122 L HN 0.089 nan 8.230 nan 0.000 0.462 123 P HA -0.028 nan 4.420 nan 0.000 0.265 123 P C -0.342 176.887 177.300 -0.119 0.000 1.187 123 P CA -0.199 62.827 63.100 -0.123 0.000 0.766 123 P CB 0.318 31.979 31.700 -0.066 0.000 0.820 124 V N 2.828 122.694 119.914 -0.080 0.000 2.901 124 V HA 0.177 4.297 4.120 0.000 0.000 0.307 124 V C 1.721 177.798 176.094 -0.029 0.000 1.084 124 V CA 1.927 64.191 62.300 -0.059 0.000 1.184 124 V CB -0.128 31.676 31.823 -0.032 0.000 0.941 124 V HN 1.043 nan 8.190 nan 0.000 0.493 125 G N 3.291 112.086 108.800 -0.008 0.000 2.168 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.263 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.263 125 G C 0.517 175.478 174.900 0.102 0.000 0.977 125 G CA 0.462 45.598 45.100 0.060 0.000 0.659 125 G HN 0.671 nan 8.290 nan 0.000 0.533 126 V N -0.339 119.578 119.914 0.005 0.000 2.672 126 V HA 0.321 4.441 4.120 0.000 0.000 0.242 126 V C 1.498 177.550 176.094 -0.070 0.000 1.059 126 V CA 0.909 63.223 62.300 0.023 0.000 1.081 126 V CB -0.018 31.782 31.823 -0.039 0.000 0.752 126 V HN 0.390 nan 8.190 nan 0.000 0.472 127 L N -0.240 120.852 121.223 -0.219 0.000 2.513 127 L HA 0.030 4.370 4.340 0.000 0.000 0.272 127 L C 0.554 177.261 176.870 -0.272 0.000 1.187 127 L CA 0.833 55.458 54.840 -0.358 0.000 0.895 127 L CB 0.319 41.926 42.059 -0.753 0.000 1.147 127 L HN 0.353 nan 8.230 nan 0.000 0.483 128 Y N 4.929 125.030 120.300 -0.331 0.000 2.609 128 Y HA 0.356 4.906 4.550 0.000 0.000 0.281 128 Y C 0.452 176.419 175.900 0.112 0.000 1.132 128 Y CA 0.275 58.216 58.100 -0.264 0.000 1.264 128 Y CB 0.431 38.627 38.460 -0.439 0.000 1.325 128 Y HN 0.602 nan 8.280 nan 0.000 0.514 129 K N 0.578 121.008 120.400 0.050 0.000 2.557 129 K HA 0.542 4.862 4.320 0.000 0.000 0.261 129 K C -2.326 174.387 176.600 0.187 0.000 0.932 129 K CA -0.673 55.643 56.287 0.049 0.000 0.829 129 K CB 2.228 34.654 32.500 -0.124 0.000 1.358 129 K HN -0.181 nan 8.250 nan 0.000 0.430 130 V N 3.773 123.844 119.914 0.261 0.000 2.444 130 V HA 0.413 4.533 4.120 0.000 0.000 0.294 130 V C -0.687 175.515 176.094 0.180 0.000 1.022 130 V CA -0.737 61.713 62.300 0.249 0.000 0.850 130 V CB 1.648 33.693 31.823 0.369 0.000 0.992 130 V HN 0.664 nan 8.190 nan 0.000 0.426 131 K N 4.096 124.586 120.400 0.149 0.000 2.323 131 K HA 0.760 5.080 4.320 0.000 0.000 0.259 131 K C -1.654 175.024 176.600 0.131 0.000 0.947 131 K CA -0.474 55.869 56.287 0.093 0.000 0.819 131 K CB 2.024 34.563 32.500 0.065 0.000 1.109 131 K HN 0.472 nan 8.250 nan 0.000 0.429 132 V N 5.216 125.180 119.914 0.084 0.000 2.409 132 V HA 0.303 4.423 4.120 0.000 0.000 0.291 132 V C -1.209 174.928 176.094 0.071 0.000 1.020 132 V CA -0.846 61.549 62.300 0.159 0.000 0.848 132 V CB 0.954 32.888 31.823 0.185 0.000 0.990 132 V HN 0.635 nan 8.190 nan 0.000 0.430 133 Y N 2.530 122.868 120.300 0.063 0.000 2.404 133 Y HA 0.267 4.817 4.550 0.000 0.000 0.344 133 Y C 1.323 177.172 175.900 -0.084 0.000 0.970 133 Y CA -0.390 57.705 58.100 -0.008 0.000 1.180 133 Y CB 1.056 39.501 38.460 -0.026 0.000 1.138 133 Y HN 0.750 nan 8.280 nan 0.000 0.510 134 E N 1.680 121.850 120.200 -0.051 0.000 2.107 134 E HA -0.086 4.264 4.350 0.000 0.000 0.191 134 E C 0.401 176.702 176.600 -0.498 0.000 0.982 134 E CA 1.259 57.384 56.400 -0.458 0.000 0.809 134 E CB 0.452 29.887 29.700 -0.442 0.000 0.756 134 E HN 0.743 nan 8.360 nan 0.000 0.459 135 T N -3.214 111.224 114.554 -0.194 0.000 2.778 135 T HA 0.155 4.505 4.350 0.000 0.000 0.293 135 T C 0.232 174.955 174.700 0.038 0.000 1.144 135 T CA -0.599 61.445 62.100 -0.092 0.000 1.010 135 T CB 1.058 69.889 68.868 -0.061 0.000 1.325 135 T HN -0.240 nan 8.240 nan 0.000 0.515 136 D N 0.573 120.991 120.400 0.030 0.000 2.221 136 D HA -0.064 4.576 4.640 0.000 0.000 0.204 136 D C 1.137 177.520 176.300 0.138 0.000 0.982 136 D CA 1.193 55.238 54.000 0.074 0.000 0.857 136 D CB -0.055 40.755 40.800 0.017 0.000 0.934 136 D HN 0.487 nan 8.370 nan 0.000 0.475 137 N N 0.247 118.991 118.700 0.074 0.000 2.184 137 N HA 0.024 4.764 4.740 0.000 0.000 0.206 137 N C -0.615 174.908 175.510 0.022 0.000 1.151 137 N CA -0.038 53.042 53.050 0.050 0.000 0.878 137 N CB 0.615 39.118 38.487 0.026 0.000 1.014 137 N HN 0.036 nan 8.380 nan 0.000 0.512 138 N N 0.917 119.623 118.700 0.009 0.000 2.491 138 N HA 0.436 5.176 4.740 0.000 0.000 0.274 138 N C -0.858 174.612 175.510 -0.067 0.000 1.023 138 N CA -0.174 52.859 53.050 -0.029 0.000 0.902 138 N CB 1.912 40.374 38.487 -0.042 0.000 1.267 138 N HN -0.007 nan 8.380 nan 0.000 0.503 139 I N 0.925 121.427 120.570 -0.113 0.000 2.608 139 I HA 0.537 4.708 4.170 0.000 0.000 0.295 139 I C -0.530 175.510 176.117 -0.128 0.000 1.049 139 I CA -1.144 60.019 61.300 -0.227 0.000 1.063 139 I CB 2.401 40.166 38.000 -0.392 0.000 1.248 139 I HN -0.055 nan 8.210 nan 0.000 0.424 140 V N 5.715 125.568 119.914 -0.103 0.000 2.604 140 V HA 0.505 4.625 4.120 0.000 0.000 0.305 140 V C -0.435 175.645 176.094 -0.023 0.000 1.043 140 V CA -0.704 61.576 62.300 -0.033 0.000 0.888 140 V CB 2.534 34.370 31.823 0.020 0.000 0.995 140 V HN 0.406 nan 8.190 nan 0.000 0.429 141 V N 4.448 124.360 119.914 -0.003 0.000 2.540 141 V HA 0.499 4.619 4.120 0.000 0.000 0.302 141 V C -1.337 174.795 176.094 0.064 0.000 1.035 141 V CA -0.697 61.611 62.300 0.014 0.000 0.873 141 V CB 1.794 33.598 31.823 -0.031 0.000 0.992 141 V HN 0.770 nan 8.190 nan 0.000 0.428 142 Y N 3.963 124.210 120.300 -0.088 0.000 2.425 142 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 142 Y C 0.546 176.258 175.900 -0.314 0.000 0.969 142 Y CA -1.013 56.968 58.100 -0.199 0.000 1.052 142 Y CB 2.191 40.547 38.460 -0.173 0.000 1.215 142 Y HN 0.605 nan 8.280 nan 0.000 0.451 143 K N 3.403 123.145 120.400 -1.096 0.000 2.501 143 K HA 0.311 4.631 4.320 0.000 0.000 0.204 143 K C 0.677 176.309 176.600 -1.614 0.000 1.067 143 K CA 0.378 56.033 56.287 -1.054 0.000 1.060 143 K CB 1.002 33.130 32.500 -0.621 0.000 0.873 143 K HN 1.001 nan 8.250 nan 0.000 0.540 144 G N 1.941 109.106 108.800 -2.725 0.000 2.143 144 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 144 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 144 G C -0.169 174.233 174.900 -0.829 0.000 0.981 144 G CA 0.271 44.184 45.100 -1.978 0.000 0.665 144 G HN 0.393 nan 8.290 nan 0.000 0.528 145 E N 0.000 119.768 120.200 -0.721 0.000 2.725 145 E HA 0.000 4.350 4.350 0.000 0.000 0.291 145 E CA 0.000 56.218 56.400 -0.304 0.000 0.976 145 E CB 0.000 29.553 29.700 -0.244 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440