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 2rcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXENIKLGFX GLGQXGSALA HGIANANIIK KENLFYYGPS KKNTTLNYXS DATA SEQUENCE SNEELARHCD IIVCAVKPDI AGSVLNNIKP YLSSKLLISI CGGLNIGKLE DATA SEQUENCE EXVGSENKIV WVXPNTPCLV GEGSFIYCSN KNVNSTDKKY VNDIFNSCGI DATA SEQUENCE IHEIKEKDXD IATAISGCGP AYVYLFIESL IDAGVKNGLS RELSKNLVLQ DATA SEQUENCE TIKGSVEXVK KSDQPVQQLK DNIVSPGGIT AVGLYSLEKN SFKYTVXNAV DATA SEQUENCE EAACEKSKAX GS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 4 N N 0.902 119.633 118.700 0.052 0.000 2.395 4 N HA 0.122 4.862 4.740 0.001 0.000 0.175 4 N C 0.748 176.288 175.510 0.049 0.000 1.029 4 N CA 0.413 53.492 53.050 0.048 0.000 0.897 4 N CB 0.398 38.910 38.487 0.041 0.000 0.991 4 N HN 0.340 nan 8.380 nan 0.000 0.441 5 I N -0.085 120.522 120.570 0.062 0.000 2.692 5 I HA 0.125 4.296 4.170 0.001 0.000 0.284 5 I C -0.245 175.899 176.117 0.044 0.000 1.159 5 I CA -0.239 61.075 61.300 0.023 0.000 1.423 5 I CB 0.497 38.493 38.000 -0.006 0.000 1.380 5 I HN -0.271 nan 8.210 nan 0.000 0.580 6 K N 6.639 127.063 120.400 0.039 0.000 2.234 6 K HA 0.535 4.855 4.320 0.001 0.000 0.277 6 K C -0.948 175.724 176.600 0.121 0.000 1.038 6 K CA -0.521 55.864 56.287 0.163 0.000 0.888 6 K CB 1.672 34.297 32.500 0.207 0.000 1.091 6 K HN 0.572 nan 8.250 nan 0.000 0.467 7 L N 2.289 123.602 121.223 0.149 0.000 2.295 7 L HA 0.495 4.836 4.340 0.001 0.000 0.285 7 L C -0.060 176.882 176.870 0.119 0.000 1.035 7 L CA -0.401 54.457 54.840 0.030 0.000 0.806 7 L CB 1.379 43.431 42.059 -0.012 0.000 1.214 7 L HN 0.788 nan 8.230 nan 0.000 0.426 8 G N 3.448 112.217 108.800 -0.051 0.000 2.530 8 G HA2 0.581 4.542 3.960 0.001 0.000 0.316 8 G HA3 0.581 4.542 3.960 0.001 0.000 0.316 8 G C -1.324 173.481 174.900 -0.158 0.000 1.298 8 G CA -0.293 44.837 45.100 0.051 0.000 0.948 8 G HN 0.375 nan 8.290 nan 0.000 0.486 12 L N 3.507 124.790 121.223 0.100 0.000 2.679 12 L HA 0.392 4.732 4.340 0.001 0.000 0.238 12 L C 1.300 178.156 176.870 -0.024 0.000 1.330 12 L CA -0.386 54.441 54.840 -0.021 0.000 0.935 12 L CB 0.627 42.579 42.059 -0.179 0.000 1.243 12 L HN 0.722 nan 8.230 nan 0.000 0.484 13 G N -0.027 108.779 108.800 0.011 0.000 2.735 13 G HA2 0.156 4.117 3.960 0.001 0.000 0.192 13 G HA3 0.156 4.117 3.960 0.001 0.000 0.192 13 G C 0.220 175.121 174.900 0.002 0.000 1.547 13 G CA -0.192 44.916 45.100 0.013 0.000 1.080 13 G HN 0.259 nan 8.290 nan 0.000 0.569 17 S N 1.589 117.158 115.700 -0.218 0.000 2.383 17 S HA 0.278 4.749 4.470 0.001 0.000 0.227 17 S C 2.552 176.997 174.600 -0.259 0.000 1.026 17 S CA 1.857 59.843 58.200 -0.357 0.000 0.981 17 S CB -0.354 62.768 63.200 -0.129 0.000 0.818 17 S HN 1.201 nan 8.310 nan 0.000 0.472 18 A N 1.619 124.398 122.820 -0.067 0.000 1.933 18 A HA 0.107 4.427 4.320 0.001 0.000 0.218 18 A C 2.231 179.818 177.584 0.005 0.000 1.175 18 A CA 1.523 53.572 52.037 0.019 0.000 0.628 18 A CB -0.804 18.225 19.000 0.048 0.000 0.814 18 A HN 0.502 nan 8.150 nan 0.000 0.444 19 L N -0.601 120.606 121.223 -0.026 0.000 2.072 19 L HA 0.080 4.420 4.340 0.001 0.000 0.205 19 L C 2.697 179.460 176.870 -0.179 0.000 1.079 19 L CA 1.873 56.744 54.840 0.052 0.000 0.752 19 L CB -0.692 41.505 42.059 0.231 0.000 0.906 19 L HN 0.328 nan 8.230 nan 0.000 0.436 20 A N -1.039 121.397 122.820 -0.640 0.000 1.877 20 A HA -0.260 4.061 4.320 0.001 0.000 0.216 20 A C 2.100 179.418 177.584 -0.445 0.000 1.186 20 A CA 2.018 53.485 52.037 -0.949 0.000 0.620 20 A CB -1.112 17.113 19.000 -1.293 0.000 0.822 20 A HN 0.692 nan 8.150 nan 0.000 0.443 21 H N -1.178 117.769 119.070 -0.205 0.000 2.495 21 H HA 0.076 4.632 4.556 0.001 0.000 0.287 21 H C 2.279 177.577 175.328 -0.051 0.000 1.033 21 H CA 0.391 56.372 56.048 -0.112 0.000 1.307 21 H CB -0.008 29.696 29.762 -0.098 0.000 1.401 21 H HN 0.523 nan 8.280 nan 0.000 0.555 22 G N 0.742 109.583 108.800 0.068 0.000 2.402 22 G HA2 -0.183 3.777 3.960 0.001 0.000 0.216 22 G HA3 -0.183 3.777 3.960 0.001 0.000 0.216 22 G C 1.532 176.473 174.900 0.068 0.000 1.162 22 G CA 0.787 45.942 45.100 0.091 0.000 0.777 22 G HN 0.312 nan 8.290 nan 0.000 0.539 23 I N 1.134 121.727 120.570 0.039 0.000 2.406 23 I HA 0.023 4.194 4.170 0.001 0.000 0.249 23 I C 3.186 179.311 176.117 0.015 0.000 1.122 23 I CA 0.696 62.006 61.300 0.016 0.000 1.431 23 I CB -0.104 37.910 38.000 0.024 0.000 1.087 23 I HN 0.198 nan 8.210 nan 0.000 0.424 24 A N 1.303 124.133 122.820 0.017 0.000 1.902 24 A HA -0.195 4.125 4.320 0.001 0.000 0.217 24 A C 1.999 179.596 177.584 0.022 0.000 1.181 24 A CA 1.902 53.953 52.037 0.022 0.000 0.623 24 A CB -0.585 18.440 19.000 0.041 0.000 0.818 24 A HN 0.393 nan 8.150 nan 0.000 0.443 25 N N 0.141 118.859 118.700 0.031 0.000 2.409 25 N HA 0.046 4.787 4.740 0.001 0.000 0.179 25 N C 1.585 177.105 175.510 0.018 0.000 1.032 25 N CA 1.141 54.205 53.050 0.022 0.000 0.898 25 N CB -0.402 38.102 38.487 0.027 0.000 0.971 25 N HN 0.470 nan 8.380 nan 0.000 0.441 26 A N 0.647 123.478 122.820 0.018 0.000 2.067 26 A HA -0.002 4.318 4.320 0.001 0.000 0.217 26 A C 0.177 177.761 177.584 -0.001 0.000 1.156 26 A CA 0.144 52.187 52.037 0.011 0.000 0.683 26 A CB -0.467 18.538 19.000 0.009 0.000 0.808 26 A HN 0.343 nan 8.150 nan 0.000 0.455 27 N N -1.196 117.503 118.700 -0.002 0.000 2.614 27 N HA -0.187 4.554 4.740 0.001 0.000 0.276 27 N C 0.381 175.883 175.510 -0.014 0.000 1.119 27 N CA 1.047 54.093 53.050 -0.006 0.000 0.742 27 N CB -1.169 37.315 38.487 -0.004 0.000 0.900 27 N HN 0.767 nan 8.380 nan 0.000 0.549 28 I N -3.680 116.878 120.570 -0.020 0.000 4.312 28 I HA 0.352 4.523 4.170 0.001 0.000 0.324 28 I C 0.221 176.326 176.117 -0.020 0.000 1.298 28 I CA 0.129 61.411 61.300 -0.030 0.000 1.231 28 I CB 0.379 38.347 38.000 -0.053 0.000 1.152 28 I HN 0.012 nan 8.210 nan 0.000 0.421 29 I N 1.562 122.126 120.570 -0.011 0.000 2.608 29 I HA 0.380 4.551 4.170 0.001 0.000 0.295 29 I C -0.392 175.723 176.117 -0.003 0.000 1.049 29 I CA -0.818 60.483 61.300 0.002 0.000 1.063 29 I CB 2.044 40.051 38.000 0.011 0.000 1.248 29 I HN -0.056 nan 8.210 nan 0.000 0.424 30 K N 3.137 123.536 120.400 -0.001 0.000 2.436 30 K HA 0.119 4.440 4.320 0.001 0.000 0.275 30 K C 1.291 177.872 176.600 -0.032 0.000 0.999 30 K CA 0.191 56.473 56.287 -0.009 0.000 0.980 30 K CB 0.587 33.088 32.500 0.002 0.000 0.919 30 K HN 0.722 nan 8.250 nan 0.000 0.484 31 K N 3.015 123.396 120.400 -0.033 0.000 2.103 31 K HA -0.178 4.143 4.320 0.001 0.000 0.207 31 K C 1.475 178.009 176.600 -0.110 0.000 1.048 31 K CA 2.072 58.328 56.287 -0.052 0.000 0.930 31 K CB -0.726 31.758 32.500 -0.027 0.000 0.716 31 K HN 0.840 nan 8.250 nan 0.000 0.444 32 E N 0.125 120.272 120.200 -0.089 0.000 2.511 32 E HA -0.061 4.289 4.350 0.001 0.000 0.196 32 E C 0.107 176.572 176.600 -0.225 0.000 1.066 32 E CA 0.452 56.783 56.400 -0.116 0.000 0.871 32 E CB 0.032 29.730 29.700 -0.004 0.000 0.863 32 E HN 0.532 nan 8.360 nan 0.000 0.520 33 N N 0.385 118.948 118.700 -0.229 0.000 2.187 33 N HA 0.159 4.900 4.740 0.001 0.000 0.212 33 N C -0.779 174.539 175.510 -0.319 0.000 1.152 33 N CA -0.116 52.829 53.050 -0.174 0.000 0.872 33 N CB 0.621 39.130 38.487 0.037 0.000 1.025 33 N HN 0.068 nan 8.380 nan 0.000 0.514 34 L N 0.942 121.872 121.223 -0.489 0.000 2.287 34 L HA 0.481 4.822 4.340 0.001 0.000 0.287 34 L C -0.703 175.910 176.870 -0.429 0.000 1.022 34 L CA -0.261 54.431 54.840 -0.247 0.000 0.814 34 L CB 0.526 42.560 42.059 -0.042 0.000 1.217 34 L HN -0.112 nan 8.230 nan 0.000 0.420 35 F N 3.174 123.270 119.950 0.244 0.000 2.611 35 F HA 0.708 5.236 4.527 0.001 0.000 0.324 35 F C -0.413 175.600 175.800 0.356 0.000 1.061 35 F CA -0.846 57.292 58.000 0.230 0.000 0.954 35 F CB 1.806 40.874 39.000 0.113 0.000 1.301 35 F HN 0.412 nan 8.300 nan 0.000 0.482 36 Y N 0.220 120.707 120.300 0.313 0.000 2.609 36 Y HA 0.690 5.241 4.550 0.001 0.000 0.336 36 Y C -2.361 173.615 175.900 0.125 0.000 1.129 36 Y CA -1.999 56.243 58.100 0.236 0.000 1.040 36 Y CB 1.245 39.820 38.460 0.192 0.000 1.310 36 Y HN 0.639 nan 8.280 nan 0.000 0.460 37 Y N 1.709 121.953 120.300 -0.094 0.000 2.492 37 Y HA 0.871 5.422 4.550 0.001 0.000 0.346 37 Y C -0.777 175.175 175.900 0.086 0.000 0.997 37 Y CA -0.756 57.168 58.100 -0.295 0.000 1.025 37 Y CB 2.295 40.583 38.460 -0.288 0.000 1.263 37 Y HN 1.126 nan 8.280 nan 0.000 0.454 38 G N 4.377 112.679 108.800 -0.830 0.000 2.690 38 G HA2 0.420 4.380 3.960 0.001 0.000 0.291 38 G HA3 0.420 4.380 3.960 0.001 0.000 0.291 38 G C -2.697 171.736 174.900 -0.779 0.000 1.403 38 G CA -1.598 43.126 45.100 -0.627 0.000 0.864 38 G HN 0.355 nan 8.290 nan 0.000 0.480 39 P HA 0.044 nan 4.420 nan 0.000 0.225 39 P C 0.407 177.684 177.300 -0.039 0.000 1.148 39 P CA 0.659 63.680 63.100 -0.132 0.000 0.779 39 P CB 0.427 32.112 31.700 -0.026 0.000 0.780 40 S N -0.686 114.995 115.700 -0.032 0.000 2.547 40 S HA 0.310 4.781 4.470 0.001 0.000 0.281 40 S C -0.353 174.277 174.600 0.050 0.000 1.118 40 S CA -0.802 57.399 58.200 0.002 0.000 0.947 40 S CB 2.060 65.261 63.200 0.003 0.000 1.053 40 S HN -0.101 nan 8.310 nan 0.000 0.482 41 K N 1.588 121.976 120.400 -0.019 0.000 2.382 41 K HA 0.241 4.561 4.320 0.001 0.000 0.275 41 K C -0.324 176.336 176.600 0.100 0.000 1.009 41 K CA -0.046 56.251 56.287 0.017 0.000 0.970 41 K CB 0.391 32.761 32.500 -0.217 0.000 0.934 41 K HN 0.236 nan 8.250 nan 0.000 0.479 42 K N 0.737 121.255 120.400 0.197 0.000 2.208 42 K HA 0.190 4.511 4.320 0.001 0.000 0.247 42 K C -0.227 176.379 176.600 0.009 0.000 0.953 42 K CA -0.220 56.090 56.287 0.039 0.000 0.837 42 K CB 1.205 33.655 32.500 -0.083 0.000 1.131 42 K HN 0.662 nan 8.250 nan 0.000 0.431 43 N N 1.124 119.817 118.700 -0.012 0.000 2.498 43 N HA 0.185 4.926 4.740 0.001 0.000 0.277 43 N C -0.448 175.051 175.510 -0.018 0.000 1.208 43 N CA 0.366 53.407 53.050 -0.014 0.000 1.029 43 N CB 0.088 38.560 38.487 -0.025 0.000 1.403 43 N HN 0.457 nan 8.380 nan 0.000 0.500 44 T N -1.489 113.063 114.554 -0.002 0.000 2.868 44 T HA 0.423 4.774 4.350 0.001 0.000 0.306 44 T C 1.359 176.096 174.700 0.062 0.000 1.224 44 T CA 0.484 62.621 62.100 0.061 0.000 1.012 44 T CB 1.111 69.942 68.868 -0.062 0.000 1.221 44 T HN 0.552 nan 8.240 nan 0.000 0.499 45 T N 1.359 115.968 114.554 0.092 0.000 3.067 45 T HA 0.251 4.601 4.350 0.001 0.000 0.261 45 T C 0.893 175.634 174.700 0.069 0.000 1.110 45 T CA 0.183 62.320 62.100 0.061 0.000 1.113 45 T CB -0.346 68.547 68.868 0.043 0.000 0.917 45 T HN 0.309 nan 8.240 nan 0.000 0.499 46 L N 2.790 124.054 121.223 0.067 0.000 2.439 46 L HA 0.266 4.606 4.340 0.001 0.000 0.269 46 L C 0.486 177.528 176.870 0.287 0.000 1.179 46 L CA -0.145 54.760 54.840 0.108 0.000 0.828 46 L CB 0.229 42.332 42.059 0.074 0.000 1.106 46 L HN 0.192 nan 8.230 nan 0.000 0.467 47 N N 1.713 120.533 118.700 0.200 0.000 2.442 47 N HA 0.037 4.778 4.740 0.001 0.000 0.265 47 N C -0.375 175.342 175.510 0.345 0.000 1.138 47 N CA -0.223 52.976 53.050 0.249 0.000 0.956 47 N CB 0.594 39.145 38.487 0.107 0.000 1.067 47 N HN 0.448 nan 8.380 nan 0.000 0.474 51 S N 0.326 115.635 115.700 -0.651 0.000 2.656 51 S HA 0.527 4.997 4.470 0.001 0.000 0.273 51 S C -0.018 174.080 174.600 -0.836 0.000 1.168 51 S CA -0.414 57.142 58.200 -1.074 0.000 0.817 51 S CB 0.774 63.606 63.200 -0.613 0.000 1.146 51 S HN 0.275 nan 8.310 nan 0.000 0.475 52 N N 0.466 118.718 118.700 -0.746 0.000 2.244 52 N HA -0.060 4.680 4.740 0.001 0.000 0.183 52 N C 1.164 176.508 175.510 -0.277 0.000 1.016 52 N CA 1.353 54.218 53.050 -0.308 0.000 0.866 52 N CB -0.145 38.270 38.487 -0.120 0.000 0.980 52 N HN 0.654 nan 8.380 nan 0.000 0.430 53 E N 1.020 121.006 120.200 -0.356 0.000 2.072 53 E HA -0.128 4.222 4.350 0.001 0.000 0.191 53 E C 1.485 177.730 176.600 -0.591 0.000 0.985 53 E CA 0.935 57.026 56.400 -0.515 0.000 0.801 53 E CB 0.021 29.385 29.700 -0.559 0.000 0.750 53 E HN 0.374 nan 8.360 nan 0.000 0.452 54 E N 0.183 120.108 120.200 -0.458 0.000 2.208 54 E HA -0.084 4.267 4.350 0.001 0.000 0.193 54 E C 1.981 178.396 176.600 -0.309 0.000 0.988 54 E CA 0.256 56.432 56.400 -0.373 0.000 0.828 54 E CB 0.024 29.525 29.700 -0.332 0.000 0.763 54 E HN 0.195 nan 8.360 nan 0.000 0.478 55 L N 0.322 121.370 121.223 -0.292 0.000 2.072 55 L HA -0.080 4.261 4.340 0.001 0.000 0.205 55 L C 2.263 179.047 176.870 -0.144 0.000 1.079 55 L CA 1.307 56.023 54.840 -0.205 0.000 0.752 55 L CB -0.131 41.847 42.059 -0.135 0.000 0.906 55 L HN 0.081 nan 8.230 nan 0.000 0.436 56 A N 0.040 122.768 122.820 -0.153 0.000 1.968 56 A HA -0.129 4.192 4.320 0.001 0.000 0.217 56 A C 2.531 180.069 177.584 -0.076 0.000 1.169 56 A CA 1.560 53.545 52.037 -0.087 0.000 0.638 56 A CB -0.767 18.212 19.000 -0.036 0.000 0.812 56 A HN 0.488 nan 8.150 nan 0.000 0.446 57 R N -0.987 119.424 120.500 -0.149 0.000 2.153 57 R HA -0.033 4.308 4.340 0.001 0.000 0.218 57 R C 1.991 178.251 176.300 -0.067 0.000 1.072 57 R CA 1.891 57.935 56.100 -0.094 0.000 0.990 57 R CB -1.194 28.999 30.300 -0.178 0.000 0.889 57 R HN 0.861 nan 8.270 nan 0.000 0.452 58 H N -1.119 117.825 119.070 -0.210 0.000 2.388 58 H HA 0.268 4.824 4.556 0.001 0.000 0.304 58 H C 0.423 175.633 175.328 -0.198 0.000 1.049 58 H CA 0.770 56.674 56.048 -0.241 0.000 1.371 58 H CB -0.052 29.471 29.762 -0.399 0.000 1.436 58 H HN 0.471 nan 8.280 nan 0.000 0.544 59 C N 1.649 120.867 119.300 -0.137 0.000 2.595 59 C HA 0.088 4.548 4.460 0.001 0.000 0.384 59 C C 1.378 176.301 174.990 -0.112 0.000 1.289 59 C CA -0.370 58.588 59.018 -0.100 0.000 2.372 59 C CB 0.915 28.651 27.740 -0.006 0.000 2.593 59 C HN 0.647 nan 8.230 nan 0.000 0.639 60 D N 0.320 120.656 120.400 -0.107 0.000 2.262 60 D HA 0.147 4.787 4.640 0.001 0.000 0.212 60 D C 0.165 176.382 176.300 -0.137 0.000 0.964 60 D CA 1.209 55.129 54.000 -0.133 0.000 0.875 60 D CB 0.341 41.044 40.800 -0.162 0.000 0.996 60 D HN 0.490 nan 8.370 nan 0.000 0.497 61 I N 1.555 122.048 120.570 -0.129 0.000 2.389 61 I HA 0.254 4.425 4.170 0.001 0.000 0.288 61 I C -0.885 175.152 176.117 -0.132 0.000 0.999 61 I CA -0.712 60.507 61.300 -0.135 0.000 1.129 61 I CB 2.053 39.956 38.000 -0.161 0.000 1.288 61 I HN -0.309 nan 8.210 nan 0.000 0.444 62 I N 7.100 127.605 120.570 -0.108 0.000 2.378 62 I HA 0.337 4.507 4.170 0.001 0.000 0.291 62 I C -0.297 175.754 176.117 -0.110 0.000 0.992 62 I CA -0.591 60.647 61.300 -0.104 0.000 1.154 62 I CB 1.780 39.751 38.000 -0.048 0.000 1.315 62 I HN 0.120 nan 8.210 nan 0.000 0.448 63 V N 5.154 124.959 119.914 -0.181 0.000 2.370 63 V HA 0.209 4.329 4.120 0.001 0.000 0.283 63 V C -0.219 175.894 176.094 0.032 0.000 1.023 63 V CA -0.686 61.546 62.300 -0.114 0.000 0.857 63 V CB 1.492 33.112 31.823 -0.338 0.000 0.985 63 V HN 0.895 nan 8.190 nan 0.000 0.443 64 C N 5.818 125.168 119.300 0.083 0.000 2.289 64 C HA 0.650 5.110 4.460 0.001 0.000 0.340 64 C C 1.219 176.301 174.990 0.152 0.000 1.152 64 C CA -0.022 59.062 59.018 0.109 0.000 1.650 64 C CB -0.862 26.928 27.740 0.082 0.000 2.203 64 C HN 1.006 nan 8.230 nan 0.000 0.511 65 A N 5.400 128.328 122.820 0.181 0.000 2.630 65 A HA 0.456 4.777 4.320 0.001 0.000 0.290 65 A C 0.468 178.140 177.584 0.146 0.000 1.267 65 A CA 0.078 52.232 52.037 0.195 0.000 0.950 65 A CB -0.303 18.858 19.000 0.268 0.000 1.144 65 A HN 1.105 nan 8.150 nan 0.000 0.527 66 V N -3.102 116.886 119.914 0.124 0.000 3.134 66 V HA 0.464 4.585 4.120 0.001 0.000 0.313 66 V C 0.138 176.282 176.094 0.083 0.000 1.069 66 V CA -1.314 61.044 62.300 0.098 0.000 1.048 66 V CB 0.601 32.480 31.823 0.092 0.000 1.119 66 V HN 0.306 nan 8.190 nan 0.000 0.461 67 K N 2.325 122.766 120.400 0.068 0.000 2.436 67 K HA 0.199 4.520 4.320 0.001 0.000 0.275 67 K C -1.784 174.845 176.600 0.049 0.000 0.999 67 K CA -0.736 55.586 56.287 0.058 0.000 0.980 67 K CB 0.585 33.113 32.500 0.048 0.000 0.919 67 K HN 0.532 nan 8.250 nan 0.000 0.484 68 P HA -0.186 nan 4.420 nan 0.000 0.220 68 P C 0.096 177.405 177.300 0.015 0.000 1.148 68 P CA 1.275 64.390 63.100 0.024 0.000 0.803 68 P CB 0.101 31.814 31.700 0.022 0.000 0.782 69 D N 0.083 120.496 120.400 0.022 0.000 2.224 69 D HA -0.133 4.508 4.640 0.001 0.000 0.205 69 D C 1.554 177.866 176.300 0.020 0.000 0.965 69 D CA 0.764 54.775 54.000 0.018 0.000 0.852 69 D CB -1.013 39.799 40.800 0.020 0.000 0.947 69 D HN 0.301 nan 8.370 nan 0.000 0.494 70 I N -3.711 116.877 120.570 0.029 0.000 4.018 70 I HA 0.503 4.674 4.170 0.001 0.000 0.337 70 I C 1.893 178.032 176.117 0.037 0.000 1.327 70 I CA -0.330 60.991 61.300 0.035 0.000 1.100 70 I CB 0.340 38.367 38.000 0.044 0.000 1.025 70 I HN -0.004 nan 8.210 nan 0.000 0.396 71 A N 1.968 124.806 122.820 0.030 0.000 2.015 71 A HA 0.086 4.406 4.320 0.001 0.000 0.219 71 A C 2.322 179.915 177.584 0.015 0.000 1.163 71 A CA 1.533 53.586 52.037 0.027 0.000 0.646 71 A CB -1.210 17.799 19.000 0.015 0.000 0.806 71 A HN 0.517 nan 8.150 nan 0.000 0.448 72 G N 0.144 108.948 108.800 0.007 0.000 2.418 72 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 72 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 72 G C 1.981 176.886 174.900 0.009 0.000 1.158 72 G CA 1.717 46.817 45.100 0.000 0.000 0.771 72 G HN 0.801 nan 8.290 nan 0.000 0.545 73 S N 0.082 115.793 115.700 0.018 0.000 2.377 73 S HA -0.018 4.453 4.470 0.001 0.000 0.223 73 S C 2.291 176.910 174.600 0.031 0.000 1.030 73 S CA 1.150 59.364 58.200 0.023 0.000 0.970 73 S CB -0.392 62.824 63.200 0.027 0.000 0.830 73 S HN 0.076 nan 8.310 nan 0.000 0.473 74 V N 2.354 122.292 119.914 0.041 0.000 2.287 74 V HA -0.109 4.011 4.120 0.001 0.000 0.248 74 V C 2.556 178.676 176.094 0.042 0.000 1.053 74 V CA 1.816 64.146 62.300 0.051 0.000 1.027 74 V CB -0.837 31.028 31.823 0.071 0.000 0.646 74 V HN 0.459 nan 8.190 nan 0.000 0.447 75 L N 0.094 121.337 121.223 0.033 0.000 2.217 75 L HA -0.107 4.234 4.340 0.001 0.000 0.211 75 L C 2.442 179.326 176.870 0.023 0.000 1.107 75 L CA 1.202 56.058 54.840 0.026 0.000 0.783 75 L CB -0.615 41.451 42.059 0.012 0.000 0.919 75 L HN 0.411 nan 8.230 nan 0.000 0.442 76 N N 0.339 119.050 118.700 0.018 0.000 2.270 76 N HA -0.151 4.590 4.740 0.001 0.000 0.181 76 N C 1.419 176.944 175.510 0.025 0.000 1.016 76 N CA 0.912 53.969 53.050 0.012 0.000 0.870 76 N CB 0.066 38.557 38.487 0.006 0.000 0.979 76 N HN 0.348 nan 8.380 nan 0.000 0.431 77 N N 1.051 119.777 118.700 0.044 0.000 2.270 77 N HA -0.064 4.677 4.740 0.001 0.000 0.181 77 N C 1.688 177.294 175.510 0.160 0.000 1.016 77 N CA 0.660 53.755 53.050 0.074 0.000 0.870 77 N CB -0.046 38.469 38.487 0.047 0.000 0.979 77 N HN 0.553 nan 8.380 nan 0.000 0.431 78 I N -2.106 118.548 120.570 0.139 0.000 3.883 78 I HA 0.196 4.367 4.170 0.001 0.000 0.326 78 I C 1.816 178.034 176.117 0.168 0.000 1.283 78 I CA 0.047 61.493 61.300 0.244 0.000 1.161 78 I CB 0.130 38.198 38.000 0.114 0.000 1.012 78 I HN -0.175 nan 8.210 nan 0.000 0.421 79 K N 2.599 123.029 120.400 0.050 0.000 2.059 79 K HA -0.113 4.207 4.320 0.001 0.000 0.212 79 K C -0.486 176.051 176.600 -0.106 0.000 1.050 79 K CA 2.163 58.434 56.287 -0.027 0.000 0.927 79 K CB -0.896 31.580 32.500 -0.040 0.000 0.714 79 K HN 0.368 nan 8.250 nan 0.000 0.447 80 P HA -0.077 nan 4.420 nan 0.000 0.245 80 P C 0.117 177.166 177.300 -0.417 0.000 1.206 80 P CA 0.947 63.813 63.100 -0.390 0.000 0.781 80 P CB 0.010 31.374 31.700 -0.559 0.000 0.994 81 Y N -0.862 119.414 120.300 -0.041 0.000 2.457 81 Y HA 0.263 4.814 4.550 0.001 0.000 0.263 81 Y C 1.925 177.795 175.900 -0.049 0.000 1.164 81 Y CA -0.081 57.990 58.100 -0.047 0.000 1.274 81 Y CB -0.236 38.191 38.460 -0.055 0.000 1.097 81 Y HN -0.192 nan 8.280 nan 0.000 0.523 82 L N -0.314 120.939 121.223 0.049 0.000 2.629 82 L HA 0.139 4.480 4.340 0.001 0.000 0.230 82 L C 0.410 177.275 176.870 -0.008 0.000 1.151 82 L CA -0.101 54.751 54.840 0.019 0.000 0.924 82 L CB -0.043 42.022 42.059 0.010 0.000 1.137 82 L HN -0.007 nan 8.230 nan 0.000 0.457 83 S N 0.712 116.403 115.700 -0.015 0.000 2.515 83 S HA 0.264 4.734 4.470 0.001 0.000 0.285 83 S C 1.408 175.993 174.600 -0.026 0.000 1.265 83 S CA 0.596 58.781 58.200 -0.026 0.000 1.079 83 S CB 0.610 63.791 63.200 -0.032 0.000 0.877 83 S HN 0.595 nan 8.310 nan 0.000 0.493 84 S N 1.413 117.096 115.700 -0.028 0.000 3.127 84 S HA -0.234 4.237 4.470 0.001 0.000 0.281 84 S C 0.270 174.842 174.600 -0.046 0.000 1.293 84 S CA 1.532 59.712 58.200 -0.034 0.000 1.156 84 S CB -1.567 61.613 63.200 -0.034 0.000 1.389 84 S HN 0.669 nan 8.310 nan 0.000 0.672 85 K N -0.454 119.920 120.400 -0.043 0.000 2.166 85 K HA 0.778 5.098 4.320 0.001 0.000 0.245 85 K C -0.455 176.114 176.600 -0.053 0.000 0.967 85 K CA -0.934 55.318 56.287 -0.059 0.000 0.863 85 K CB 1.460 33.929 32.500 -0.051 0.000 1.107 85 K HN 0.287 nan 8.250 nan 0.000 0.436 86 L N 2.850 124.029 121.223 -0.074 0.000 2.264 86 L HA 0.312 4.652 4.340 0.001 0.000 0.289 86 L C -1.272 175.575 176.870 -0.038 0.000 1.044 86 L CA -0.550 54.257 54.840 -0.054 0.000 0.807 86 L CB 0.791 42.801 42.059 -0.082 0.000 1.192 86 L HN 0.446 nan 8.230 nan 0.000 0.425 87 L N 7.118 128.337 121.223 -0.006 0.000 2.272 87 L HA 0.592 4.932 4.340 0.001 0.000 0.289 87 L C -0.613 176.282 176.870 0.042 0.000 1.032 87 L CA -0.305 54.541 54.840 0.009 0.000 0.810 87 L CB 1.199 43.267 42.059 0.015 0.000 1.205 87 L HN 0.651 nan 8.230 nan 0.000 0.422 88 I N 2.524 123.122 120.570 0.047 0.000 2.378 88 I HA 0.649 4.819 4.170 0.001 0.000 0.291 88 I C -0.496 175.701 176.117 0.133 0.000 0.992 88 I CA 0.103 61.468 61.300 0.109 0.000 1.154 88 I CB 1.892 39.974 38.000 0.137 0.000 1.315 88 I HN 0.571 nan 8.210 nan 0.000 0.448 89 S N 6.179 121.995 115.700 0.192 0.000 2.449 89 S HA 0.565 5.035 4.470 0.001 0.000 0.310 89 S C 0.544 175.350 174.600 0.343 0.000 1.096 89 S CA -0.826 57.499 58.200 0.210 0.000 1.095 89 S CB 0.925 64.198 63.200 0.123 0.000 1.007 89 S HN 0.761 nan 8.310 nan 0.000 0.474 90 I N 1.578 122.315 120.570 0.278 0.000 3.976 90 I HA 0.452 4.622 4.170 0.001 0.000 0.337 90 I C 0.087 176.385 176.117 0.302 0.000 1.359 90 I CA -0.443 61.030 61.300 0.289 0.000 1.098 90 I CB -0.261 37.878 38.000 0.232 0.000 1.027 90 I HN 0.344 nan 8.210 nan 0.000 0.394 91 C N 3.375 122.835 119.300 0.267 0.000 2.634 91 C HA 0.438 4.899 4.460 0.001 0.000 0.418 91 C C 1.508 176.677 174.990 0.298 0.000 1.373 91 C CA -0.244 58.889 59.018 0.191 0.000 1.756 91 C CB -0.629 27.150 27.740 0.065 0.000 2.589 91 C HN 0.646 nan 8.230 nan 0.000 0.602 92 G N 2.153 111.093 108.800 0.233 0.000 2.403 92 G HA2 0.462 4.422 3.960 0.001 0.000 0.259 92 G HA3 0.462 4.422 3.960 0.001 0.000 0.259 92 G C 0.964 175.984 174.900 0.200 0.000 1.244 92 G CA 0.546 45.808 45.100 0.271 0.000 0.849 92 G HN 1.693 nan 8.290 nan 0.000 0.532 93 G N 1.455 110.434 108.800 0.298 0.000 2.498 93 G HA2 -0.278 3.683 3.960 0.001 0.000 0.229 93 G HA3 -0.278 3.683 3.960 0.001 0.000 0.229 93 G C 0.690 175.515 174.900 -0.125 0.000 1.156 93 G CA 0.247 45.426 45.100 0.132 0.000 0.680 93 G HN 0.887 nan 8.290 nan 0.000 0.512 94 L N 3.768 124.822 121.223 -0.281 0.000 2.536 94 L HA 0.221 4.561 4.340 0.001 0.000 0.282 94 L C 1.245 177.442 176.870 -1.122 0.000 1.147 94 L CA -0.284 54.260 54.840 -0.493 0.000 0.936 94 L CB -0.392 41.470 42.059 -0.327 0.000 1.279 94 L HN 0.592 nan 8.230 nan 0.000 0.461 95 N N 3.450 121.611 118.700 -0.899 0.000 2.364 95 N HA 0.173 4.914 4.740 0.001 0.000 0.264 95 N C 1.155 176.388 175.510 -0.462 0.000 1.263 95 N CA -0.808 51.691 53.050 -0.918 0.000 0.959 95 N CB 1.414 39.727 38.487 -0.289 0.000 1.204 95 N HN 0.306 nan 8.380 nan 0.000 0.550 96 I N 0.150 120.618 120.570 -0.170 0.000 2.208 96 I HA -0.217 3.954 4.170 0.001 0.000 0.245 96 I C 2.557 178.634 176.117 -0.065 0.000 1.097 96 I CA 1.795 63.063 61.300 -0.052 0.000 1.363 96 I CB -0.855 37.185 38.000 0.066 0.000 1.051 96 I HN 0.816 nan 8.210 nan 0.000 0.413 97 G N 0.766 109.530 108.800 -0.058 0.000 2.446 97 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 97 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 97 G C 1.774 176.633 174.900 -0.069 0.000 1.168 97 G CA 0.595 45.666 45.100 -0.048 0.000 0.771 97 G HN 0.209 nan 8.290 nan 0.000 0.551 98 K N -0.076 120.259 120.400 -0.109 0.000 2.155 98 K HA 0.135 4.455 4.320 0.001 0.000 0.203 98 K C 2.570 179.105 176.600 -0.109 0.000 1.052 98 K CA 0.425 56.645 56.287 -0.110 0.000 0.948 98 K CB -0.256 32.158 32.500 -0.143 0.000 0.728 98 K HN 0.342 nan 8.250 nan 0.000 0.448 99 L N 0.653 121.795 121.223 -0.135 0.000 2.072 99 L HA -0.123 4.217 4.340 0.001 0.000 0.205 99 L C 2.112 178.948 176.870 -0.057 0.000 1.079 99 L CA 1.137 55.914 54.840 -0.104 0.000 0.752 99 L CB -0.282 41.703 42.059 -0.124 0.000 0.906 99 L HN 0.156 nan 8.230 nan 0.000 0.436 100 E N -0.239 119.933 120.200 -0.047 0.000 2.268 100 E HA -0.150 4.201 4.350 0.001 0.000 0.195 100 E C 0.957 177.540 176.600 -0.029 0.000 0.995 100 E CA 0.310 56.693 56.400 -0.028 0.000 0.836 100 E CB 0.148 29.837 29.700 -0.018 0.000 0.763 100 E HN 0.427 nan 8.360 nan 0.000 0.491 104 G N -0.024 108.763 108.800 -0.021 0.000 2.640 104 G HA2 0.464 4.424 3.960 0.001 0.000 0.686 104 G HA3 0.464 4.424 3.960 0.001 0.000 0.686 104 G C 0.433 175.324 174.900 -0.015 0.000 1.229 104 G CA 0.190 45.278 45.100 -0.020 0.000 0.796 104 G HN 1.572 nan 8.290 nan 0.000 0.654 105 S N 0.147 115.840 115.700 -0.013 0.000 2.481 105 S HA 0.078 4.549 4.470 0.001 0.000 0.231 105 S C 1.892 176.490 174.600 -0.004 0.000 0.996 105 S CA 1.874 60.070 58.200 -0.007 0.000 0.942 105 S CB -0.194 63.003 63.200 -0.006 0.000 0.768 105 S HN 1.176 nan 8.310 nan 0.000 0.520 106 E N 1.242 121.436 120.200 -0.009 0.000 2.274 106 E HA -0.049 4.301 4.350 0.001 0.000 0.194 106 E C -0.173 176.422 176.600 -0.008 0.000 0.996 106 E CA 0.096 56.491 56.400 -0.010 0.000 0.840 106 E CB -0.403 29.288 29.700 -0.016 0.000 0.772 106 E HN 0.441 nan 8.360 nan 0.000 0.491 107 N N 1.638 120.334 118.700 -0.007 0.000 2.424 107 N HA 0.103 4.844 4.740 0.001 0.000 0.257 107 N C -0.406 175.107 175.510 0.006 0.000 1.250 107 N CA -0.158 52.889 53.050 -0.005 0.000 0.946 107 N CB 0.757 39.241 38.487 -0.006 0.000 1.175 107 N HN 0.041 nan 8.380 nan 0.000 0.477 108 K N 1.518 121.922 120.400 0.006 0.000 2.273 108 K HA 0.390 4.710 4.320 0.001 0.000 0.287 108 K C -0.466 176.153 176.600 0.031 0.000 1.089 108 K CA 0.006 56.304 56.287 0.018 0.000 0.909 108 K CB 0.334 32.839 32.500 0.008 0.000 1.123 108 K HN 0.382 nan 8.250 nan 0.000 0.473 109 I N 3.023 123.624 120.570 0.051 0.000 2.418 109 I HA 0.260 4.430 4.170 0.001 0.000 0.287 109 I C -0.824 175.365 176.117 0.120 0.000 1.008 109 I CA -1.080 60.262 61.300 0.070 0.000 1.104 109 I CB 1.916 39.947 38.000 0.050 0.000 1.264 109 I HN 0.205 nan 8.210 nan 0.000 0.438 110 V N 6.928 126.932 119.914 0.151 0.000 2.531 110 V HA 0.484 4.605 4.120 0.001 0.000 0.301 110 V C -1.789 174.486 176.094 0.302 0.000 1.034 110 V CA -0.343 62.094 62.300 0.228 0.000 0.865 110 V CB 2.034 33.976 31.823 0.200 0.000 0.995 110 V HN 0.763 nan 8.190 nan 0.000 0.424 111 W N 7.784 129.156 121.300 0.120 0.000 2.283 111 W HA 0.699 5.360 4.660 0.001 0.000 0.317 111 W C -0.846 175.737 176.519 0.107 0.000 1.042 111 W CA -0.770 56.629 57.345 0.091 0.000 1.348 111 W CB 0.927 30.427 29.460 0.068 0.000 1.216 111 W HN 0.496 nan 8.180 nan 0.000 0.404 115 N N -2.496 116.049 118.700 -0.257 0.000 2.455 115 N HA 0.416 5.156 4.740 0.001 0.000 0.278 115 N C 0.729 176.181 175.510 -0.096 0.000 1.291 115 N CA -0.050 52.901 53.050 -0.165 0.000 0.780 115 N CB 0.579 38.939 38.487 -0.211 0.000 1.520 115 N HN 0.484 nan 8.380 nan 0.000 0.486 116 T N -3.847 110.688 114.554 -0.031 0.000 2.803 116 T HA -0.018 4.333 4.350 0.001 0.000 0.269 116 T C -1.097 173.622 174.700 0.032 0.000 1.052 116 T CA 1.160 63.277 62.100 0.029 0.000 1.136 116 T CB -1.401 67.511 68.868 0.074 0.000 0.864 116 T HN 0.398 nan 8.240 nan 0.000 0.467 117 P HA -0.058 nan 4.420 nan 0.000 0.223 117 P C 1.880 179.190 177.300 0.016 0.000 1.140 117 P CA 0.972 64.071 63.100 -0.000 0.000 0.783 117 P CB -0.764 30.899 31.700 -0.062 0.000 0.759 118 C N -2.969 116.346 119.300 0.025 0.000 2.432 118 C HA -0.006 4.454 4.460 0.001 0.000 0.282 118 C C 2.367 177.439 174.990 0.137 0.000 1.388 118 C CA -0.229 58.873 59.018 0.139 0.000 1.777 118 C CB -2.204 25.720 27.740 0.307 0.000 1.882 118 C HN 0.129 nan 8.230 nan 0.000 0.520 119 L N 2.716 123.998 121.223 0.098 0.000 2.079 119 L HA -0.029 4.311 4.340 0.001 0.000 0.210 119 L C 2.286 179.198 176.870 0.070 0.000 1.081 119 L CA 2.442 57.334 54.840 0.086 0.000 0.752 119 L CB -0.362 41.741 42.059 0.072 0.000 0.896 119 L HN 0.483 nan 8.230 nan 0.000 0.433 120 V N -2.813 117.139 119.914 0.063 0.000 3.331 120 V HA 0.541 4.661 4.120 0.001 0.000 0.332 120 V C 1.273 177.402 176.094 0.058 0.000 1.341 120 V CA 0.082 62.413 62.300 0.051 0.000 1.218 120 V CB -0.923 30.925 31.823 0.043 0.000 1.152 120 V HN 0.551 nan 8.190 nan 0.000 0.445 121 G N 1.081 109.930 108.800 0.081 0.000 2.179 121 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 121 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 121 G C 0.192 175.150 174.900 0.097 0.000 1.010 121 G CA 0.652 45.810 45.100 0.097 0.000 0.736 121 G HN 0.717 nan 8.290 nan 0.000 0.513 122 E N -0.134 120.112 120.200 0.077 0.000 2.995 122 E HA 0.457 4.807 4.350 0.001 0.000 0.203 122 E C 1.232 177.825 176.600 -0.011 0.000 0.980 122 E CA 0.386 56.812 56.400 0.044 0.000 1.172 122 E CB -0.111 29.604 29.700 0.026 0.000 1.088 122 E HN 0.637 nan 8.360 nan 0.000 0.463 123 G N -0.186 108.604 108.800 -0.016 0.000 2.527 123 G HA2 0.295 4.255 3.960 0.001 0.000 0.248 123 G HA3 0.295 4.255 3.960 0.001 0.000 0.248 123 G C -0.441 174.151 174.900 -0.512 0.000 1.231 123 G CA -0.345 44.558 45.100 -0.328 0.000 0.838 123 G HN 0.164 nan 8.290 nan 0.000 0.570 124 S N -0.118 115.172 115.700 -0.684 0.000 2.454 124 S HA 0.751 5.221 4.470 0.001 0.000 0.306 124 S C -1.076 173.109 174.600 -0.692 0.000 1.100 124 S CA -0.709 57.211 58.200 -0.467 0.000 1.087 124 S CB 0.223 63.292 63.200 -0.220 0.000 1.019 124 S HN 0.334 nan 8.310 nan 0.000 0.480 125 F N 4.922 124.877 119.950 0.009 0.000 2.551 125 F HA 0.638 5.166 4.527 0.001 0.000 0.316 125 F C 0.105 175.903 175.800 -0.004 0.000 1.089 125 F CA -1.140 56.818 58.000 -0.070 0.000 0.915 125 F CB 1.702 40.599 39.000 -0.172 0.000 1.186 125 F HN 0.390 nan 8.300 nan 0.000 0.456 126 I N 1.410 122.039 120.570 0.099 0.000 2.647 126 I HA 0.704 4.875 4.170 0.001 0.000 0.295 126 I C -1.710 174.417 176.117 0.017 0.000 1.078 126 I CA -1.129 60.202 61.300 0.052 0.000 1.048 126 I CB 1.775 39.729 38.000 -0.077 0.000 1.239 126 I HN 0.797 nan 8.210 nan 0.000 0.421 127 Y N 4.022 124.250 120.300 -0.121 0.000 2.597 127 Y HA 0.794 5.344 4.550 0.001 0.000 0.340 127 Y C -0.944 174.916 175.900 -0.066 0.000 1.097 127 Y CA -1.063 56.957 58.100 -0.135 0.000 1.037 127 Y CB 1.435 39.841 38.460 -0.090 0.000 1.305 127 Y HN 1.021 nan 8.280 nan 0.000 0.463 128 C N 0.853 120.141 119.300 -0.019 0.000 3.090 128 C HA 0.982 5.443 4.460 0.001 0.000 0.305 128 C C -0.690 174.421 174.990 0.202 0.000 1.292 128 C CA -0.289 58.710 59.018 -0.032 0.000 1.482 128 C CB 1.233 28.980 27.740 0.012 0.000 1.897 128 C HN 1.335 nan 8.230 nan 0.000 0.469 129 S N 0.813 116.606 115.700 0.155 0.000 2.588 129 S HA 0.722 5.192 4.470 0.001 0.000 0.275 129 S C -0.656 174.018 174.600 0.123 0.000 1.130 129 S CA -0.550 57.763 58.200 0.188 0.000 0.855 129 S CB 1.363 64.699 63.200 0.227 0.000 1.116 129 S HN 1.298 nan 8.310 nan 0.000 0.472 130 N N 1.119 119.884 118.700 0.109 0.000 2.332 130 N HA 0.214 4.954 4.740 0.001 0.000 0.282 130 N C 0.698 176.244 175.510 0.060 0.000 1.288 130 N CA -0.581 52.513 53.050 0.074 0.000 0.949 130 N CB 0.038 38.560 38.487 0.058 0.000 1.108 130 N HN 0.783 nan 8.380 nan 0.000 0.542 131 K N -1.005 119.420 120.400 0.043 0.000 2.148 131 K HA 0.038 4.359 4.320 0.001 0.000 0.204 131 K C 0.644 177.265 176.600 0.035 0.000 1.050 131 K CA 0.855 57.163 56.287 0.035 0.000 0.942 131 K CB -0.031 32.484 32.500 0.024 0.000 0.724 131 K HN 0.408 nan 8.250 nan 0.000 0.446 132 N N 0.259 118.979 118.700 0.034 0.000 2.412 132 N HA -0.019 4.722 4.740 0.001 0.000 0.184 132 N C -0.433 175.100 175.510 0.037 0.000 1.101 132 N CA 0.255 53.323 53.050 0.029 0.000 0.881 132 N CB 0.478 38.977 38.487 0.020 0.000 0.969 132 N HN -0.092 nan 8.380 nan 0.000 0.459 133 V N 3.430 123.377 119.914 0.054 0.000 2.427 133 V HA 0.071 4.192 4.120 0.001 0.000 0.268 133 V C 0.297 176.433 176.094 0.071 0.000 1.046 133 V CA -0.719 61.622 62.300 0.069 0.000 0.970 133 V CB 0.326 32.211 31.823 0.103 0.000 1.001 133 V HN 0.329 nan 8.190 nan 0.000 0.476 134 N N 3.381 122.118 118.700 0.062 0.000 2.538 134 N HA 0.233 4.974 4.740 0.001 0.000 0.292 134 N C 1.270 176.826 175.510 0.076 0.000 1.262 134 N CA -0.191 52.895 53.050 0.060 0.000 0.976 134 N CB 0.328 38.843 38.487 0.045 0.000 1.161 134 N HN 0.402 nan 8.380 nan 0.000 0.598 135 S N -1.978 113.762 115.700 0.066 0.000 2.399 135 S HA -0.209 4.261 4.470 0.001 0.000 0.231 135 S C 1.688 176.334 174.600 0.077 0.000 1.022 135 S CA 1.518 59.759 58.200 0.069 0.000 0.983 135 S CB -1.575 61.655 63.200 0.051 0.000 0.803 135 S HN 0.837 nan 8.310 nan 0.000 0.480 136 T N -0.427 114.177 114.554 0.083 0.000 2.951 136 T HA -0.030 4.320 4.350 0.001 0.000 0.268 136 T C 1.375 176.194 174.700 0.199 0.000 1.073 136 T CA 1.105 63.277 62.100 0.120 0.000 1.134 136 T CB -0.469 68.469 68.868 0.117 0.000 0.884 136 T HN 0.258 nan 8.240 nan 0.000 0.479 137 D N 1.659 122.142 120.400 0.139 0.000 2.123 137 D HA 0.009 4.650 4.640 0.001 0.000 0.200 137 D C 2.157 178.535 176.300 0.129 0.000 0.976 137 D CA 0.943 55.018 54.000 0.126 0.000 0.831 137 D CB -0.082 40.757 40.800 0.064 0.000 0.974 137 D HN 0.467 nan 8.370 nan 0.000 0.469 138 K N 0.862 121.332 120.400 0.116 0.000 2.211 138 K HA -0.095 4.225 4.320 0.001 0.000 0.203 138 K C 2.357 178.994 176.600 0.062 0.000 1.050 138 K CA 1.274 57.626 56.287 0.108 0.000 0.945 138 K CB 0.013 32.623 32.500 0.184 0.000 0.732 138 K HN 0.066 nan 8.250 nan 0.000 0.451 139 K N 0.640 121.077 120.400 0.061 0.000 2.057 139 K HA -0.152 4.168 4.320 0.001 0.000 0.206 139 K C 1.842 178.398 176.600 -0.074 0.000 1.050 139 K CA 1.416 57.695 56.287 -0.014 0.000 0.935 139 K CB -1.077 31.397 32.500 -0.043 0.000 0.715 139 K HN 0.171 nan 8.250 nan 0.000 0.439 140 Y N 0.609 120.872 120.300 -0.061 0.000 2.200 140 Y HA -0.142 4.408 4.550 0.001 0.000 0.290 140 Y C 2.569 178.382 175.900 -0.145 0.000 1.137 140 Y CA 1.347 59.390 58.100 -0.094 0.000 1.163 140 Y CB -0.213 38.198 38.460 -0.081 0.000 0.988 140 Y HN 0.016 nan 8.280 nan 0.000 0.518 141 V N 0.156 120.080 119.914 0.015 0.000 2.295 141 V HA -0.322 3.799 4.120 0.001 0.000 0.246 141 V C 1.828 177.867 176.094 -0.093 0.000 1.049 141 V CA 2.202 64.453 62.300 -0.082 0.000 1.024 141 V CB -0.731 30.945 31.823 -0.245 0.000 0.648 141 V HN 0.389 nan 8.190 nan 0.000 0.447 142 N N 0.414 119.049 118.700 -0.108 0.000 2.069 142 N HA -0.172 4.568 4.740 0.001 0.000 0.191 142 N C 1.488 176.952 175.510 -0.078 0.000 1.031 142 N CA 1.711 54.726 53.050 -0.058 0.000 0.852 142 N CB -0.325 38.156 38.487 -0.012 0.000 1.018 142 N HN 0.478 nan 8.380 nan 0.000 0.423 143 D N -0.063 120.264 120.400 -0.120 0.000 2.183 143 D HA -0.018 4.622 4.640 0.001 0.000 0.203 143 D C 1.914 178.101 176.300 -0.188 0.000 0.969 143 D CA 0.484 54.399 54.000 -0.142 0.000 0.842 143 D CB -0.141 40.553 40.800 -0.176 0.000 0.957 143 D HN 0.328 nan 8.370 nan 0.000 0.484 144 I N -0.210 120.185 120.570 -0.292 0.000 2.252 144 I HA -0.241 3.929 4.170 0.001 0.000 0.245 144 I C 1.653 177.407 176.117 -0.606 0.000 1.102 144 I CA 0.991 61.997 61.300 -0.491 0.000 1.385 144 I CB -0.060 37.497 38.000 -0.740 0.000 1.064 144 I HN -0.097 nan 8.210 nan 0.000 0.414 145 F N -0.180 119.562 119.950 -0.347 0.000 2.530 145 F HA 0.054 4.582 4.527 0.001 0.000 0.292 145 F C 2.096 177.690 175.800 -0.344 0.000 1.109 145 F CA 0.342 57.943 58.000 -0.665 0.000 1.450 145 F CB -0.605 37.671 39.000 -1.208 0.000 1.114 145 F HN 0.009 nan 8.300 nan 0.000 0.560 146 N N 0.075 118.755 118.700 -0.033 0.000 2.512 146 N HA -0.108 4.632 4.740 0.001 0.000 0.183 146 N C 1.998 177.525 175.510 0.029 0.000 1.073 146 N CA 1.207 54.276 53.050 0.032 0.000 0.911 146 N CB -0.255 38.234 38.487 0.004 0.000 0.964 146 N HN 0.294 nan 8.380 nan 0.000 0.447 147 S N -0.424 115.266 115.700 -0.016 0.000 2.436 147 S HA -0.061 4.409 4.470 0.001 0.000 0.228 147 S C 1.815 176.444 174.600 0.049 0.000 1.014 147 S CA 0.674 58.871 58.200 -0.004 0.000 0.950 147 S CB -0.415 62.756 63.200 -0.047 0.000 0.784 147 S HN 0.441 nan 8.310 nan 0.000 0.504 148 C N -0.779 118.585 119.300 0.108 0.000 2.969 148 C HA 0.865 5.325 4.460 0.001 0.000 0.260 148 C C 0.965 176.165 174.990 0.350 0.000 1.618 148 C CA -0.460 58.675 59.018 0.195 0.000 1.774 148 C CB -0.534 27.328 27.740 0.203 0.000 3.063 148 C HN 0.795 nan 8.230 nan 0.000 0.506 149 G N 0.790 109.798 108.800 0.347 0.000 2.404 149 G HA2 0.392 4.352 3.960 0.001 0.000 0.253 149 G HA3 0.392 4.352 3.960 0.001 0.000 0.253 149 G C -1.999 173.098 174.900 0.328 0.000 1.253 149 G CA -0.589 44.746 45.100 0.391 0.000 0.917 149 G HN 0.311 nan 8.290 nan 0.000 0.480 150 I N 1.012 121.781 120.570 0.331 0.000 2.418 150 I HA 0.556 4.726 4.170 0.001 0.000 0.287 150 I C -0.605 175.692 176.117 0.300 0.000 1.008 150 I CA -0.634 60.791 61.300 0.208 0.000 1.104 150 I CB 1.961 40.023 38.000 0.103 0.000 1.264 150 I HN 0.518 nan 8.210 nan 0.000 0.438 151 I N 5.819 126.490 120.570 0.169 0.000 2.441 151 I HA 0.431 4.601 4.170 0.001 0.000 0.295 151 I C -0.792 175.305 176.117 -0.033 0.000 0.994 151 I CA -0.253 61.165 61.300 0.198 0.000 1.144 151 I CB 0.989 39.090 38.000 0.169 0.000 1.314 151 I HN 0.545 nan 8.210 nan 0.000 0.445 152 H N 5.649 124.829 119.070 0.183 0.000 2.524 152 H HA 0.316 4.873 4.556 0.001 0.000 0.353 152 H C -1.183 174.165 175.328 0.033 0.000 1.136 152 H CA -0.721 55.385 56.048 0.097 0.000 1.193 152 H CB 2.119 31.896 29.762 0.024 0.000 1.558 152 H HN 0.559 nan 8.280 nan 0.000 0.515 153 E N 3.518 123.712 120.200 -0.011 0.000 2.146 153 E HA 0.356 4.706 4.350 0.001 0.000 0.282 153 E C -0.582 175.876 176.600 -0.237 0.000 0.989 153 E CA -0.510 55.622 56.400 -0.448 0.000 0.799 153 E CB 0.609 29.985 29.700 -0.539 0.000 1.088 153 E HN 0.510 nan 8.360 nan 0.000 0.397 154 I N 0.267 120.677 120.570 -0.266 0.000 3.108 154 I HA 0.521 4.691 4.170 0.001 0.000 0.312 154 I C -0.584 175.444 176.117 -0.148 0.000 1.095 154 I CA -1.357 59.848 61.300 -0.159 0.000 1.000 154 I CB 1.675 39.597 38.000 -0.130 0.000 1.229 154 I HN 0.206 nan 8.210 nan 0.000 0.454 155 K N 1.466 121.810 120.400 -0.092 0.000 2.380 155 K HA 0.026 4.346 4.320 0.001 0.000 0.267 155 K C 0.738 177.315 176.600 -0.039 0.000 0.990 155 K CA 0.063 56.317 56.287 -0.055 0.000 0.946 155 K CB 0.737 33.217 32.500 -0.033 0.000 0.937 155 K HN 0.692 nan 8.250 nan 0.000 0.491 156 E N 2.401 122.609 120.200 0.013 0.000 2.110 156 E HA -0.226 4.124 4.350 0.001 0.000 0.193 156 E C 1.419 178.074 176.600 0.091 0.000 0.988 156 E CA 1.421 57.872 56.400 0.086 0.000 0.804 156 E CB 0.189 29.972 29.700 0.138 0.000 0.745 156 E HN 0.519 nan 8.360 nan 0.000 0.458 157 K N 0.113 120.544 120.400 0.052 0.000 2.362 157 K HA -0.050 4.270 4.320 0.001 0.000 0.200 157 K C 0.207 176.818 176.600 0.019 0.000 1.046 157 K CA 0.817 57.132 56.287 0.045 0.000 0.952 157 K CB 0.136 32.652 32.500 0.027 0.000 0.753 157 K HN -0.051 nan 8.250 nan 0.000 0.466 161 I N 2.652 123.211 120.570 -0.019 0.000 2.315 161 I HA 0.008 4.178 4.170 0.001 0.000 0.248 161 I C 2.231 178.319 176.117 -0.049 0.000 1.117 161 I CA 1.879 63.162 61.300 -0.030 0.000 1.404 161 I CB -0.211 37.768 38.000 -0.035 0.000 1.071 161 I HN 0.071 nan 8.210 nan 0.000 0.419 162 A N -0.653 122.119 122.820 -0.080 0.000 1.930 162 A HA -0.176 4.144 4.320 0.001 0.000 0.217 162 A C 2.307 179.831 177.584 -0.101 0.000 1.175 162 A CA 2.283 54.257 52.037 -0.104 0.000 0.627 162 A CB -1.380 17.536 19.000 -0.141 0.000 0.815 162 A HN 0.470 nan 8.150 nan 0.000 0.443 163 T N 0.458 114.953 114.554 -0.099 0.000 2.746 163 T HA -0.054 4.296 4.350 0.001 0.000 0.267 163 T C 2.200 176.882 174.700 -0.030 0.000 1.039 163 T CA 1.598 63.655 62.100 -0.071 0.000 1.142 163 T CB -0.456 68.395 68.868 -0.028 0.000 0.866 163 T HN 0.597 nan 8.240 nan 0.000 0.444 164 A N 0.512 123.334 122.820 0.004 0.000 1.972 164 A HA 0.021 4.342 4.320 0.001 0.000 0.219 164 A C 2.221 179.873 177.584 0.114 0.000 1.169 164 A CA 1.159 53.235 52.037 0.065 0.000 0.635 164 A CB -0.574 18.457 19.000 0.052 0.000 0.810 164 A HN 0.538 nan 8.150 nan 0.000 0.446 165 I N -2.168 118.422 120.570 0.033 0.000 2.499 165 I HA -0.062 4.108 4.170 0.001 0.000 0.243 165 I C 2.748 178.838 176.117 -0.046 0.000 1.085 165 I CA 1.190 62.507 61.300 0.029 0.000 1.422 165 I CB -0.138 37.847 38.000 -0.025 0.000 1.165 165 I HN 0.368 nan 8.210 nan 0.000 0.440 166 S N 0.490 116.138 115.700 -0.087 0.000 2.371 166 S HA -0.009 4.461 4.470 0.001 0.000 0.221 166 S C 2.022 176.527 174.600 -0.159 0.000 1.036 166 S CA 1.284 59.407 58.200 -0.129 0.000 0.965 166 S CB -0.469 62.653 63.200 -0.130 0.000 0.845 166 S HN 0.461 nan 8.310 nan 0.000 0.475 167 G N 0.107 108.826 108.800 -0.135 0.000 2.394 167 G HA2 -0.151 3.809 3.960 0.001 0.000 0.214 167 G HA3 -0.151 3.809 3.960 0.001 0.000 0.214 167 G C 1.572 176.378 174.900 -0.157 0.000 1.176 167 G CA 1.145 46.169 45.100 -0.126 0.000 0.786 167 G HN 0.624 nan 8.290 nan 0.000 0.533 168 C N 0.882 120.070 119.300 -0.185 0.000 2.533 168 C HA 0.276 4.737 4.460 0.001 0.000 0.272 168 C C 3.106 177.658 174.990 -0.731 0.000 1.371 168 C CA -0.236 58.576 59.018 -0.343 0.000 1.758 168 C CB -0.743 26.866 27.740 -0.218 0.000 1.972 168 C HN 0.501 nan 8.230 nan 0.000 0.522 169 G N 2.718 111.208 108.800 -0.518 0.000 2.556 169 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 169 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 169 G C -0.428 174.173 174.900 -0.498 0.000 1.156 169 G CA 1.374 46.196 45.100 -0.464 0.000 0.766 169 G HN 0.380 nan 8.290 nan 0.000 0.583 170 P HA -0.137 nan 4.420 nan 0.000 0.216 170 P C 2.194 179.129 177.300 -0.610 0.000 1.154 170 P CA 2.152 64.891 63.100 -0.602 0.000 0.865 170 P CB -0.232 31.185 31.700 -0.471 0.000 0.789 171 A N -1.415 121.188 122.820 -0.362 0.000 1.933 171 A HA -0.225 4.095 4.320 0.001 0.000 0.218 171 A C 2.089 179.662 177.584 -0.018 0.000 1.175 171 A CA 1.531 53.508 52.037 -0.101 0.000 0.628 171 A CB -1.891 17.017 19.000 -0.152 0.000 0.814 171 A HN 0.263 nan 8.150 nan 0.000 0.444 172 Y N -0.528 119.758 120.300 -0.023 0.000 2.242 172 Y HA -0.121 4.429 4.550 0.001 0.000 0.291 172 Y C 2.465 178.383 175.900 0.030 0.000 1.137 172 Y CA 0.631 58.724 58.100 -0.012 0.000 1.181 172 Y CB -0.448 37.964 38.460 -0.080 0.000 0.989 172 Y HN 0.109 nan 8.280 nan 0.000 0.527 173 V N -0.867 119.082 119.914 0.057 0.000 2.358 173 V HA -0.293 3.827 4.120 0.001 0.000 0.246 173 V C 1.857 178.043 176.094 0.153 0.000 1.047 173 V CA 1.541 63.876 62.300 0.058 0.000 1.035 173 V CB -0.943 30.807 31.823 -0.121 0.000 0.658 173 V HN 0.313 nan 8.190 nan 0.000 0.452 174 Y N -0.210 120.150 120.300 0.101 0.000 2.165 174 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 174 Y C 2.247 178.209 175.900 0.104 0.000 1.155 174 Y CA 1.313 59.460 58.100 0.078 0.000 1.164 174 Y CB -0.881 37.597 38.460 0.031 0.000 0.978 174 Y HN 0.192 nan 8.280 nan 0.000 0.513 175 L N -1.243 120.157 121.223 0.295 0.000 2.109 175 L HA -0.142 4.198 4.340 0.001 0.000 0.207 175 L C 2.187 179.208 176.870 0.251 0.000 1.086 175 L CA 1.281 56.259 54.840 0.231 0.000 0.760 175 L CB -1.007 41.181 42.059 0.215 0.000 0.910 175 L HN 0.141 nan 8.230 nan 0.000 0.437 176 F N 0.290 120.320 119.950 0.135 0.000 2.069 176 F HA -0.253 4.274 4.527 0.001 0.000 0.298 176 F C 2.245 178.106 175.800 0.102 0.000 1.113 176 F CA 2.013 60.091 58.000 0.129 0.000 1.214 176 F CB -0.399 38.682 39.000 0.135 0.000 0.978 176 F HN 0.060 nan 8.300 nan 0.000 0.474 177 I N 0.135 120.790 120.570 0.141 0.000 2.208 177 I HA -0.316 3.855 4.170 0.001 0.000 0.245 177 I C 2.523 178.639 176.117 -0.002 0.000 1.097 177 I CA 1.901 63.220 61.300 0.032 0.000 1.363 177 I CB -0.691 37.393 38.000 0.140 0.000 1.051 177 I HN 0.270 nan 8.210 nan 0.000 0.413 178 E N 0.881 121.115 120.200 0.058 0.000 2.058 178 E HA -0.219 4.132 4.350 0.001 0.000 0.194 178 E C 2.231 178.829 176.600 -0.003 0.000 0.997 178 E CA 1.853 58.274 56.400 0.034 0.000 0.801 178 E CB 0.095 29.834 29.700 0.065 0.000 0.746 178 E HN 0.435 nan 8.360 nan 0.000 0.450 179 S N 0.628 116.322 115.700 -0.011 0.000 2.383 179 S HA -0.087 4.384 4.470 0.001 0.000 0.227 179 S C 1.999 176.540 174.600 -0.099 0.000 1.026 179 S CA 0.716 58.896 58.200 -0.033 0.000 0.981 179 S CB -0.166 63.038 63.200 0.006 0.000 0.818 179 S HN 0.242 nan 8.310 nan 0.000 0.472 180 L N 0.967 122.075 121.223 -0.192 0.000 2.056 180 L HA -0.054 4.287 4.340 0.001 0.000 0.207 180 L C 2.202 179.002 176.870 -0.117 0.000 1.078 180 L CA 1.082 55.794 54.840 -0.213 0.000 0.749 180 L CB -0.539 41.318 42.059 -0.336 0.000 0.901 180 L HN 0.279 nan 8.230 nan 0.000 0.433 181 I N -0.332 120.188 120.570 -0.085 0.000 2.179 181 I HA -0.303 3.867 4.170 0.001 0.000 0.242 181 I C 2.103 178.197 176.117 -0.038 0.000 1.088 181 I CA 1.219 62.489 61.300 -0.049 0.000 1.357 181 I CB -0.415 37.567 38.000 -0.030 0.000 1.051 181 I HN 0.254 nan 8.210 nan 0.000 0.409 182 D N 1.024 121.404 120.400 -0.034 0.000 2.149 182 D HA -0.160 4.480 4.640 0.001 0.000 0.198 182 D C 2.253 178.538 176.300 -0.026 0.000 0.990 182 D CA 1.573 55.559 54.000 -0.023 0.000 0.839 182 D CB -0.146 40.646 40.800 -0.013 0.000 0.948 182 D HN 0.361 nan 8.370 nan 0.000 0.460 183 A N 0.579 123.376 122.820 -0.038 0.000 1.933 183 A HA -0.033 4.287 4.320 0.001 0.000 0.218 183 A C 2.354 179.918 177.584 -0.034 0.000 1.175 183 A CA 2.079 54.093 52.037 -0.037 0.000 0.628 183 A CB -0.936 18.032 19.000 -0.054 0.000 0.814 183 A HN 0.313 nan 8.150 nan 0.000 0.444 184 G N -0.652 108.125 108.800 -0.038 0.000 2.394 184 G HA2 -0.047 3.913 3.960 0.001 0.000 0.214 184 G HA3 -0.047 3.913 3.960 0.001 0.000 0.214 184 G C 1.487 176.373 174.900 -0.022 0.000 1.176 184 G CA 1.141 46.223 45.100 -0.031 0.000 0.786 184 G HN 0.309 nan 8.290 nan 0.000 0.533 185 V N 1.010 120.911 119.914 -0.021 0.000 2.343 185 V HA -0.165 3.955 4.120 0.001 0.000 0.247 185 V C 2.647 178.734 176.094 -0.012 0.000 1.051 185 V CA 2.204 64.495 62.300 -0.015 0.000 1.036 185 V CB -0.435 31.380 31.823 -0.014 0.000 0.654 185 V HN 0.422 nan 8.190 nan 0.000 0.451 186 K N 0.571 120.963 120.400 -0.013 0.000 2.097 186 K HA -0.180 4.140 4.320 0.001 0.000 0.206 186 K C 1.263 177.857 176.600 -0.009 0.000 1.049 186 K CA 2.042 58.323 56.287 -0.010 0.000 0.933 186 K CB -0.157 32.337 32.500 -0.009 0.000 0.717 186 K HN 0.542 nan 8.250 nan 0.000 0.442 187 N N -1.209 117.484 118.700 -0.012 0.000 2.279 187 N HA 0.134 4.874 4.740 0.001 0.000 0.226 187 N C 0.146 175.650 175.510 -0.010 0.000 1.126 187 N CA 0.356 53.399 53.050 -0.011 0.000 0.846 187 N CB 1.440 39.920 38.487 -0.012 0.000 1.050 187 N HN 0.410 nan 8.380 nan 0.000 0.502 188 G N -0.272 108.522 108.800 -0.010 0.000 2.352 188 G HA2 -0.198 3.763 3.960 0.001 0.000 0.204 188 G HA3 -0.198 3.763 3.960 0.001 0.000 0.204 188 G C -0.009 174.886 174.900 -0.009 0.000 1.004 188 G CA -0.611 44.484 45.100 -0.009 0.000 0.648 188 G HN 0.126 nan 8.290 nan 0.000 0.491 189 L N 2.543 123.759 121.223 -0.011 0.000 2.436 189 L HA 0.524 4.865 4.340 0.001 0.000 0.265 189 L C 1.582 178.445 176.870 -0.011 0.000 1.168 189 L CA 0.064 54.898 54.840 -0.012 0.000 0.815 189 L CB 1.126 43.177 42.059 -0.014 0.000 1.109 189 L HN 0.490 nan 8.230 nan 0.000 0.462 190 S N 1.520 117.214 115.700 -0.010 0.000 2.593 190 S HA 0.111 4.582 4.470 0.001 0.000 0.269 190 S C 0.949 175.542 174.600 -0.011 0.000 1.334 190 S CA -0.463 57.731 58.200 -0.009 0.000 1.015 190 S CB 1.162 64.357 63.200 -0.008 0.000 0.912 190 S HN 0.721 nan 8.310 nan 0.000 0.541 191 R N 0.681 121.175 120.500 -0.011 0.000 2.092 191 R HA -0.100 4.241 4.340 0.001 0.000 0.231 191 R C 2.250 178.544 176.300 -0.010 0.000 1.119 191 R CA 1.743 57.836 56.100 -0.011 0.000 0.970 191 R CB -0.409 29.884 30.300 -0.011 0.000 0.864 191 R HN 0.929 nan 8.270 nan 0.000 0.440 192 E N 0.067 120.262 120.200 -0.009 0.000 2.031 192 E HA -0.216 4.134 4.350 0.001 0.000 0.193 192 E C 1.919 178.515 176.600 -0.007 0.000 0.994 192 E CA 1.284 57.680 56.400 -0.007 0.000 0.800 192 E CB -0.075 29.621 29.700 -0.007 0.000 0.752 192 E HN 0.292 nan 8.360 nan 0.000 0.447 193 L N 0.700 121.918 121.223 -0.008 0.000 2.046 193 L HA -0.143 4.197 4.340 0.001 0.000 0.208 193 L C 2.294 179.158 176.870 -0.010 0.000 1.077 193 L CA 1.804 56.639 54.840 -0.008 0.000 0.747 193 L CB -0.539 41.515 42.059 -0.008 0.000 0.896 193 L HN 0.001 nan 8.230 nan 0.000 0.432 194 S N -0.324 115.367 115.700 -0.014 0.000 2.365 194 S HA -0.288 4.183 4.470 0.001 0.000 0.225 194 S C 1.976 176.565 174.600 -0.019 0.000 1.039 194 S CA 1.851 60.039 58.200 -0.020 0.000 1.033 194 S CB -0.403 62.783 63.200 -0.023 0.000 0.887 194 S HN 0.476 nan 8.310 nan 0.000 0.447 195 K N 1.250 121.643 120.400 -0.012 0.000 2.032 195 K HA -0.136 4.184 4.320 0.001 0.000 0.209 195 K C 1.806 178.406 176.600 0.000 0.000 1.048 195 K CA 1.490 57.774 56.287 -0.005 0.000 0.927 195 K CB -0.159 32.340 32.500 -0.001 0.000 0.712 195 K HN 0.192 nan 8.250 nan 0.000 0.441 196 N N 0.850 119.550 118.700 -0.001 0.000 2.069 196 N HA -0.174 4.567 4.740 0.001 0.000 0.191 196 N C 1.758 177.269 175.510 0.002 0.000 1.031 196 N CA 1.094 54.145 53.050 0.003 0.000 0.852 196 N CB -0.359 38.128 38.487 0.001 0.000 1.018 196 N HN 0.099 nan 8.380 nan 0.000 0.423 197 L N 0.683 121.904 121.223 -0.004 0.000 2.083 197 L HA -0.062 4.279 4.340 0.001 0.000 0.209 197 L C 2.262 179.127 176.870 -0.008 0.000 1.083 197 L CA 0.830 55.666 54.840 -0.006 0.000 0.752 197 L CB -0.572 41.480 42.059 -0.012 0.000 0.899 197 L HN -0.046 nan 8.230 nan 0.000 0.433 198 V N -0.833 119.073 119.914 -0.014 0.000 2.283 198 V HA -0.261 3.860 4.120 0.001 0.000 0.243 198 V C 2.366 178.467 176.094 0.012 0.000 1.039 198 V CA 1.542 63.830 62.300 -0.019 0.000 1.016 198 V CB -0.386 31.411 31.823 -0.043 0.000 0.650 198 V HN 0.316 nan 8.190 nan 0.000 0.449 199 L N -0.298 120.938 121.223 0.021 0.000 2.083 199 L HA -0.220 4.121 4.340 0.001 0.000 0.209 199 L C 2.598 179.490 176.870 0.035 0.000 1.083 199 L CA 1.590 56.453 54.840 0.038 0.000 0.752 199 L CB -0.550 41.531 42.059 0.036 0.000 0.899 199 L HN 0.366 nan 8.230 nan 0.000 0.433 200 Q N -0.261 119.554 119.800 0.024 0.000 2.172 200 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 200 Q C 2.036 178.052 176.000 0.026 0.000 0.964 200 Q CA 1.822 57.638 55.803 0.023 0.000 0.855 200 Q CB -0.197 28.550 28.738 0.015 0.000 0.918 200 Q HN 0.332 nan 8.270 nan 0.000 0.444 201 T N 0.383 114.953 114.554 0.026 0.000 2.821 201 T HA -0.011 4.340 4.350 0.001 0.000 0.267 201 T C 1.679 176.411 174.700 0.054 0.000 1.046 201 T CA 1.295 63.415 62.100 0.032 0.000 1.139 201 T CB -0.115 68.766 68.868 0.022 0.000 0.871 201 T HN 0.254 nan 8.240 nan 0.000 0.454 202 I N 0.772 121.383 120.570 0.070 0.000 2.286 202 I HA -0.093 4.078 4.170 0.001 0.000 0.245 202 I C 2.585 178.741 176.117 0.065 0.000 1.104 202 I CA 1.081 62.439 61.300 0.096 0.000 1.397 202 I CB -0.299 37.780 38.000 0.131 0.000 1.072 202 I HN 0.149 nan 8.210 nan 0.000 0.417 203 K N 1.346 121.776 120.400 0.051 0.000 2.063 203 K HA -0.178 4.142 4.320 0.001 0.000 0.208 203 K C 2.109 178.728 176.600 0.032 0.000 1.048 203 K CA 1.799 58.109 56.287 0.038 0.000 0.928 203 K CB -0.393 32.127 32.500 0.032 0.000 0.713 203 K HN 0.376 nan 8.250 nan 0.000 0.442 204 G N -0.290 108.529 108.800 0.032 0.000 2.408 204 G HA2 -0.182 3.778 3.960 0.001 0.000 0.217 204 G HA3 -0.182 3.778 3.960 0.001 0.000 0.217 204 G C 1.436 176.353 174.900 0.029 0.000 1.150 204 G CA 0.853 45.969 45.100 0.027 0.000 0.776 204 G HN 0.320 nan 8.290 nan 0.000 0.542 205 S N 0.106 115.829 115.700 0.037 0.000 2.368 205 S HA -0.096 4.375 4.470 0.001 0.000 0.224 205 S C 2.506 177.124 174.600 0.031 0.000 1.029 205 S CA 1.091 59.314 58.200 0.038 0.000 0.988 205 S CB -0.265 62.968 63.200 0.056 0.000 0.838 205 S HN 0.174 nan 8.310 nan 0.000 0.462 206 V N 1.431 121.363 119.914 0.031 0.000 2.343 206 V HA -0.116 4.005 4.120 0.001 0.000 0.247 206 V C 1.476 177.581 176.094 0.019 0.000 1.051 206 V CA 1.351 63.664 62.300 0.022 0.000 1.036 206 V CB -0.551 31.285 31.823 0.021 0.000 0.654 206 V HN 0.369 nan 8.190 nan 0.000 0.451 210 K N 1.057 121.464 120.400 0.012 0.000 2.057 210 K HA -0.072 4.249 4.320 0.001 0.000 0.206 210 K C 1.866 178.474 176.600 0.013 0.000 1.050 210 K CA 1.708 58.003 56.287 0.013 0.000 0.935 210 K CB -0.073 32.436 32.500 0.016 0.000 0.715 210 K HN 0.414 nan 8.250 nan 0.000 0.439 211 K N 0.339 120.746 120.400 0.013 0.000 2.262 211 K HA 0.054 4.374 4.320 0.001 0.000 0.200 211 K C 1.013 177.620 176.600 0.010 0.000 1.049 211 K CA -0.023 56.271 56.287 0.012 0.000 0.979 211 K CB 0.453 32.960 32.500 0.012 0.000 0.773 211 K HN -0.069 nan 8.250 nan 0.000 0.474 212 S N 1.070 116.776 115.700 0.010 0.000 2.580 212 S HA 0.013 4.484 4.470 0.001 0.000 0.274 212 S C 0.405 175.010 174.600 0.008 0.000 1.329 212 S CA -0.585 57.621 58.200 0.009 0.000 1.036 212 S CB 0.746 63.952 63.200 0.010 0.000 0.919 212 S HN 0.078 nan 8.310 nan 0.000 0.515 213 D N 2.285 122.689 120.400 0.007 0.000 2.347 213 D HA 0.039 4.679 4.640 0.001 0.000 0.213 213 D C 0.285 176.589 176.300 0.006 0.000 0.985 213 D CA 0.590 54.593 54.000 0.007 0.000 0.879 213 D CB 0.182 40.986 40.800 0.006 0.000 0.919 213 D HN 0.635 nan 8.370 nan 0.000 0.526 214 Q N 1.859 121.663 119.800 0.007 0.000 2.327 214 Q HA 0.202 4.542 4.340 0.001 0.000 0.254 214 Q C -2.117 173.887 176.000 0.006 0.000 0.952 214 Q CA -1.463 54.344 55.803 0.007 0.000 0.884 214 Q CB 0.735 29.477 28.738 0.007 0.000 1.224 214 Q HN 0.077 nan 8.270 nan 0.000 0.422 215 P HA -0.071 nan 4.420 nan 0.000 0.272 215 P C 0.844 178.148 177.300 0.007 0.000 1.240 215 P CA -0.122 62.981 63.100 0.005 0.000 0.791 215 P CB 0.583 32.285 31.700 0.004 0.000 0.978 216 V N -0.430 119.487 119.914 0.006 0.000 2.380 216 V HA -0.311 3.810 4.120 0.001 0.000 0.251 216 V C 2.134 178.236 176.094 0.014 0.000 1.063 216 V CA 1.957 64.262 62.300 0.009 0.000 1.055 216 V CB -2.050 29.777 31.823 0.006 0.000 0.657 216 V HN 0.375 nan 8.190 nan 0.000 0.455 217 Q N 0.223 120.031 119.800 0.013 0.000 2.172 217 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 217 Q C 2.382 178.392 176.000 0.016 0.000 0.964 217 Q CA 1.756 57.569 55.803 0.017 0.000 0.855 217 Q CB -0.421 28.327 28.738 0.016 0.000 0.918 217 Q HN 0.799 nan 8.270 nan 0.000 0.444 218 Q N 0.282 120.090 119.800 0.013 0.000 2.123 218 Q HA -0.086 4.255 4.340 0.001 0.000 0.199 218 Q C 1.847 177.855 176.000 0.013 0.000 0.966 218 Q CA 0.794 56.604 55.803 0.012 0.000 0.845 218 Q CB 0.060 28.804 28.738 0.009 0.000 0.907 218 Q HN 0.406 nan 8.270 nan 0.000 0.439 219 L N 0.680 121.911 121.223 0.013 0.000 2.083 219 L HA -0.188 4.153 4.340 0.001 0.000 0.209 219 L C 2.677 179.558 176.870 0.017 0.000 1.083 219 L CA 1.120 55.968 54.840 0.014 0.000 0.752 219 L CB -0.451 41.617 42.059 0.015 0.000 0.899 219 L HN 0.169 nan 8.230 nan 0.000 0.433 220 K N 0.223 120.635 120.400 0.019 0.000 2.057 220 K HA -0.187 4.134 4.320 0.001 0.000 0.206 220 K C 1.544 178.156 176.600 0.019 0.000 1.050 220 K CA 1.638 57.938 56.287 0.022 0.000 0.935 220 K CB -0.001 32.516 32.500 0.027 0.000 0.715 220 K HN 0.222 nan 8.250 nan 0.000 0.439 221 D N 0.786 121.197 120.400 0.018 0.000 2.117 221 D HA -0.126 4.514 4.640 0.001 0.000 0.197 221 D C 1.519 177.826 176.300 0.012 0.000 0.987 221 D CA 1.161 55.170 54.000 0.015 0.000 0.829 221 D CB -0.457 40.351 40.800 0.014 0.000 0.961 221 D HN 0.373 nan 8.370 nan 0.000 0.460 222 N N -0.023 118.683 118.700 0.011 0.000 2.272 222 N HA -0.086 4.655 4.740 0.001 0.000 0.185 222 N C 1.718 177.233 175.510 0.008 0.000 1.014 222 N CA 0.417 53.473 53.050 0.009 0.000 0.870 222 N CB 0.040 38.533 38.487 0.009 0.000 0.975 222 N HN 0.202 nan 8.380 nan 0.000 0.433 223 I N 0.671 121.247 120.570 0.010 0.000 2.617 223 I HA -0.072 4.099 4.170 0.001 0.000 0.256 223 I C 0.131 176.253 176.117 0.007 0.000 1.167 223 I CA 0.362 61.667 61.300 0.009 0.000 1.469 223 I CB 0.189 38.196 38.000 0.012 0.000 1.098 223 I HN -0.094 nan 8.210 nan 0.000 0.436 224 V N 2.454 122.372 119.914 0.008 0.000 2.341 224 V HA 0.046 4.167 4.120 0.001 0.000 0.248 224 V C 0.449 176.544 176.094 0.001 0.000 1.107 224 V CA -0.100 62.203 62.300 0.006 0.000 1.069 224 V CB -0.384 31.445 31.823 0.009 0.000 1.177 224 V HN 0.186 nan 8.190 nan 0.000 0.492 225 S N 7.300 122.999 115.700 -0.001 0.000 2.510 225 S HA 0.241 4.711 4.470 0.001 0.000 0.279 225 S C -2.108 172.487 174.600 -0.009 0.000 1.284 225 S CA -0.720 57.477 58.200 -0.004 0.000 1.059 225 S CB 0.431 63.628 63.200 -0.005 0.000 0.901 225 S HN 0.546 nan 8.310 nan 0.000 0.491 226 P HA 0.127 nan 4.420 nan 0.000 0.258 226 P C 0.872 178.161 177.300 -0.019 0.000 1.187 226 P CA 0.956 64.047 63.100 -0.014 0.000 0.767 226 P CB -0.133 31.560 31.700 -0.011 0.000 0.770 227 G N 2.411 111.195 108.800 -0.027 0.000 2.160 227 G HA2 -0.127 3.834 3.960 0.001 0.000 0.251 227 G HA3 -0.127 3.834 3.960 0.001 0.000 0.251 227 G C 0.557 175.440 174.900 -0.029 0.000 1.008 227 G CA -0.153 44.927 45.100 -0.033 0.000 0.724 227 G HN 0.859 nan 8.290 nan 0.000 0.514 228 G N -1.160 107.625 108.800 -0.024 0.000 2.702 228 G HA2 0.683 4.643 3.960 0.001 0.000 0.254 228 G HA3 0.683 4.643 3.960 0.001 0.000 0.254 228 G C 1.172 176.062 174.900 -0.017 0.000 1.380 228 G CA -0.276 44.813 45.100 -0.018 0.000 1.042 228 G HN 0.308 nan 8.290 nan 0.000 0.557 229 I N -0.559 120.004 120.570 -0.011 0.000 2.400 229 I HA -0.066 4.104 4.170 0.001 0.000 0.248 229 I C 2.901 179.016 176.117 -0.003 0.000 1.109 229 I CA 1.099 62.394 61.300 -0.008 0.000 1.425 229 I CB -0.306 37.690 38.000 -0.007 0.000 1.094 229 I HN 0.367 nan 8.210 nan 0.000 0.425 230 T N 1.112 115.665 114.554 -0.002 0.000 2.788 230 T HA -0.138 4.213 4.350 0.001 0.000 0.268 230 T C 2.087 176.794 174.700 0.011 0.000 1.044 230 T CA 1.398 63.499 62.100 0.002 0.000 1.139 230 T CB -0.273 68.597 68.868 0.003 0.000 0.867 230 T HN 0.455 nan 8.240 nan 0.000 0.454 231 A N 0.897 123.721 122.820 0.006 0.000 1.940 231 A HA -0.069 4.251 4.320 0.001 0.000 0.219 231 A C 2.553 180.157 177.584 0.033 0.000 1.176 231 A CA 1.387 53.431 52.037 0.011 0.000 0.631 231 A CB -0.922 18.067 19.000 -0.019 0.000 0.814 231 A HN 0.382 nan 8.150 nan 0.000 0.446 232 V N -0.374 119.552 119.914 0.019 0.000 2.379 232 V HA -0.116 4.004 4.120 0.001 0.000 0.245 232 V C 2.782 178.934 176.094 0.096 0.000 1.044 232 V CA 1.801 64.132 62.300 0.052 0.000 1.036 232 V CB -1.268 30.565 31.823 0.017 0.000 0.664 232 V HN 0.607 nan 8.190 nan 0.000 0.453 233 G N -0.382 108.445 108.800 0.046 0.000 2.408 233 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 233 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 233 G C 1.483 176.393 174.900 0.017 0.000 1.150 233 G CA 0.650 45.763 45.100 0.021 0.000 0.776 233 G HN 0.376 nan 8.290 nan 0.000 0.542 234 L N -0.727 120.519 121.223 0.039 0.000 2.109 234 L HA 0.126 4.466 4.340 0.001 0.000 0.207 234 L C 2.397 179.322 176.870 0.090 0.000 1.086 234 L CA 0.827 55.690 54.840 0.039 0.000 0.760 234 L CB -1.002 41.085 42.059 0.046 0.000 0.910 234 L HN 0.349 nan 8.230 nan 0.000 0.437 235 Y N -0.672 119.623 120.300 -0.008 0.000 2.207 235 Y HA -0.287 4.263 4.550 0.001 0.000 0.287 235 Y C 2.916 178.819 175.900 0.006 0.000 1.156 235 Y CA 1.743 59.844 58.100 0.002 0.000 1.182 235 Y CB -0.319 38.141 38.460 0.000 0.000 0.979 235 Y HN 0.212 nan 8.280 nan 0.000 0.521 236 S N -0.418 115.307 115.700 0.041 0.000 2.368 236 S HA -0.150 4.321 4.470 0.001 0.000 0.224 236 S C 2.060 176.631 174.600 -0.048 0.000 1.029 236 S CA 1.413 59.593 58.200 -0.034 0.000 0.988 236 S CB -0.526 62.683 63.200 0.015 0.000 0.838 236 S HN 0.533 nan 8.310 nan 0.000 0.462 237 L N 1.099 122.301 121.223 -0.035 0.000 2.093 237 L HA -0.043 4.298 4.340 0.001 0.000 0.208 237 L C 2.775 179.681 176.870 0.060 0.000 1.085 237 L CA 1.086 55.920 54.840 -0.011 0.000 0.755 237 L CB -0.451 41.529 42.059 -0.131 0.000 0.904 237 L HN 0.295 nan 8.230 nan 0.000 0.435 238 E N 0.168 120.368 120.200 0.001 0.000 2.072 238 E HA -0.219 4.131 4.350 0.001 0.000 0.190 238 E C 2.021 178.580 176.600 -0.069 0.000 0.982 238 E CA 0.852 57.245 56.400 -0.012 0.000 0.803 238 E CB -0.094 29.586 29.700 -0.033 0.000 0.755 238 E HN 0.383 nan 8.360 nan 0.000 0.453 239 K N 0.814 121.116 120.400 -0.165 0.000 2.063 239 K HA -0.113 4.208 4.320 0.001 0.000 0.208 239 K C 1.072 177.634 176.600 -0.062 0.000 1.048 239 K CA 1.229 57.413 56.287 -0.172 0.000 0.928 239 K CB 0.097 32.453 32.500 -0.241 0.000 0.713 239 K HN -0.037 nan 8.250 nan 0.000 0.442 240 N N 0.706 119.400 118.700 -0.009 0.000 2.276 240 N HA 0.031 4.771 4.740 0.001 0.000 0.212 240 N C -0.838 174.730 175.510 0.097 0.000 1.127 240 N CA 0.279 53.355 53.050 0.043 0.000 0.834 240 N CB 0.862 39.385 38.487 0.060 0.000 1.014 240 N HN 0.024 nan 8.380 nan 0.000 0.491 241 S N 0.417 116.172 115.700 0.091 0.000 3.628 241 S HA -0.215 4.255 4.470 0.001 0.000 0.373 241 S C 0.823 175.530 174.600 0.179 0.000 0.968 241 S CA 0.108 58.387 58.200 0.132 0.000 1.215 241 S CB -1.993 61.288 63.200 0.134 0.000 0.912 241 S HN 0.526 nan 8.310 nan 0.000 0.495 242 F N 1.711 121.685 119.950 0.041 0.000 2.095 242 F HA -0.140 4.387 4.527 0.001 0.000 0.298 242 F C 2.138 177.942 175.800 0.007 0.000 1.104 242 F CA 2.274 60.292 58.000 0.029 0.000 1.232 242 F CB -0.245 38.776 39.000 0.035 0.000 0.987 242 F HN 0.378 nan 8.300 nan 0.000 0.475 243 K N -0.932 119.487 120.400 0.033 0.000 2.009 243 K HA -0.297 4.023 4.320 0.001 0.000 0.210 243 K C 2.286 178.817 176.600 -0.115 0.000 1.049 243 K CA 1.983 58.224 56.287 -0.078 0.000 0.929 243 K CB -0.848 31.683 32.500 0.051 0.000 0.714 243 K HN 0.432 nan 8.250 nan 0.000 0.440 244 Y N 1.671 121.902 120.300 -0.116 0.000 2.181 244 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 244 Y C 2.096 177.904 175.900 -0.153 0.000 1.146 244 Y CA 2.199 60.232 58.100 -0.112 0.000 1.164 244 Y CB -0.646 37.774 38.460 -0.067 0.000 0.982 244 Y HN 0.082 nan 8.280 nan 0.000 0.515 245 T N 0.472 114.861 114.554 -0.276 0.000 2.684 245 T HA -0.137 4.213 4.350 0.001 0.000 0.267 245 T C 1.092 175.512 174.700 -0.466 0.000 1.036 245 T CA 1.263 63.145 62.100 -0.363 0.000 1.148 245 T CB -0.786 67.969 68.868 -0.187 0.000 0.863 245 T HN 0.042 nan 8.240 nan 0.000 0.436 249 A N 1.562 124.151 122.820 -0.385 0.000 1.877 249 A HA 0.039 4.359 4.320 0.001 0.000 0.216 249 A C 2.128 179.522 177.584 -0.316 0.000 1.186 249 A CA 1.847 53.672 52.037 -0.352 0.000 0.620 249 A CB -0.741 17.960 19.000 -0.499 0.000 0.822 249 A HN 0.123 nan 8.150 nan 0.000 0.443 250 V N -0.042 119.648 119.914 -0.373 0.000 2.295 250 V HA -0.280 3.841 4.120 0.001 0.000 0.246 250 V C 2.530 178.559 176.094 -0.109 0.000 1.049 250 V CA 2.403 64.574 62.300 -0.215 0.000 1.024 250 V CB -0.750 30.949 31.823 -0.207 0.000 0.648 250 V HN 0.772 nan 8.190 nan 0.000 0.447 251 E N 0.046 120.167 120.200 -0.131 0.000 2.106 251 E HA -0.185 4.166 4.350 0.001 0.000 0.192 251 E C 2.225 178.791 176.600 -0.056 0.000 0.984 251 E CA 1.176 57.526 56.400 -0.082 0.000 0.806 251 E CB -0.238 29.409 29.700 -0.088 0.000 0.750 251 E HN 0.568 nan 8.360 nan 0.000 0.458 252 A N 1.060 123.836 122.820 -0.074 0.000 1.902 252 A HA -0.115 4.205 4.320 0.001 0.000 0.217 252 A C 2.373 179.953 177.584 -0.007 0.000 1.181 252 A CA 1.749 53.761 52.037 -0.041 0.000 0.623 252 A CB -0.749 18.217 19.000 -0.056 0.000 0.818 252 A HN 0.406 nan 8.150 nan 0.000 0.443 253 A N -1.208 121.615 122.820 0.006 0.000 1.898 253 A HA -0.188 4.132 4.320 0.001 0.000 0.216 253 A C 2.382 179.990 177.584 0.039 0.000 1.181 253 A CA 1.602 53.668 52.037 0.047 0.000 0.620 253 A CB -1.392 17.674 19.000 0.109 0.000 0.819 253 A HN 0.802 nan 8.150 nan 0.000 0.442 254 C N -0.339 118.973 119.300 0.020 0.000 2.425 254 C HA -0.081 4.380 4.460 0.001 0.000 0.277 254 C C 2.552 177.558 174.990 0.026 0.000 1.280 254 C CA 1.518 60.548 59.018 0.020 0.000 1.744 254 C CB -1.119 26.621 27.740 -0.000 0.000 1.989 254 C HN 0.608 nan 8.230 nan 0.000 0.491 255 E N 0.718 120.928 120.200 0.016 0.000 2.152 255 E HA -0.146 4.204 4.350 0.001 0.000 0.192 255 E C 2.057 178.674 176.600 0.028 0.000 0.983 255 E CA 1.006 57.418 56.400 0.019 0.000 0.818 255 E CB -0.424 29.282 29.700 0.009 0.000 0.758 255 E HN 0.639 nan 8.360 nan 0.000 0.467 256 K N 0.987 121.406 120.400 0.031 0.000 2.097 256 K HA -0.034 4.286 4.320 0.001 0.000 0.205 256 K C 2.203 178.833 176.600 0.051 0.000 1.050 256 K CA 1.304 57.613 56.287 0.037 0.000 0.938 256 K CB -0.469 32.054 32.500 0.038 0.000 0.718 256 K HN -0.035 nan 8.250 nan 0.000 0.442 257 S N 0.052 115.791 115.700 0.066 0.000 2.368 257 S HA -0.103 4.367 4.470 0.001 0.000 0.225 257 S C 1.705 176.362 174.600 0.095 0.000 1.030 257 S CA 1.394 59.653 58.200 0.099 0.000 0.999 257 S CB -0.153 63.118 63.200 0.119 0.000 0.844 257 S HN 0.378 nan 8.310 nan 0.000 0.459 258 K N 0.790 121.232 120.400 0.071 0.000 2.167 258 K HA 0.191 4.511 4.320 0.001 0.000 0.203 258 K C 1.159 177.781 176.600 0.037 0.000 1.052 258 K CA 0.559 56.881 56.287 0.058 0.000 0.956 258 K CB -0.206 32.322 32.500 0.046 0.000 0.735 258 K HN 0.440 nan 8.250 nan 0.000 0.451 262 S N 0.000 115.694 115.700 -0.010 0.000 2.498 262 S HA 0.000 4.470 4.470 0.001 0.000 0.327 262 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 262 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517