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 3gas_1_E DATA FIRST_RESID 3 DATA SEQUENCE NRIIEHXNAH HVEDXKGLLK KFGQVHHAEN VAFKSVDSQG IVIGYNNNQT DATA SEQUENCE LRIEFNHEVK DPKDYKNATI ELCQSVEKTH DLKGVEEEVK AFKEGFDSVC DATA SEQUENCE LATLHPNGHV VCSYAPLXSD GKQYYIYVSE VAEHFAGLKN NPHNVEVXFL DATA SEQUENCE EDESKAKSAI LRKRLRYKTN TRFIERGAEF DKAFDSFIEK TGGAGGIKTI DATA SEQUENCE RAXQDFHLIA LDFKEGRFVK GFGQAYDILG DKIAYVGDKG NPHNFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.564 175.510 0.091 0.000 1.280 3 N CA 0.000 53.106 53.050 0.093 0.000 0.885 3 N CB 0.000 38.528 38.487 0.069 0.000 1.341 4 R N 0.971 121.517 120.500 0.077 0.000 2.115 4 R HA 0.239 4.580 4.340 0.001 0.000 0.230 4 R C 1.789 178.140 176.300 0.085 0.000 1.111 4 R CA 0.958 57.103 56.100 0.076 0.000 0.976 4 R CB -0.631 29.700 30.300 0.051 0.000 0.870 4 R HN 0.479 nan 8.270 nan 0.000 0.445 5 I N 0.353 120.962 120.570 0.065 0.000 2.202 5 I HA -0.242 3.928 4.170 0.001 0.000 0.242 5 I C 2.295 178.397 176.117 -0.025 0.000 1.091 5 I CA 1.126 62.427 61.300 0.002 0.000 1.368 5 I CB -0.294 37.709 38.000 0.005 0.000 1.058 5 I HN 0.021 nan 8.210 nan 0.000 0.410 6 I N 0.841 121.470 120.570 0.100 0.000 2.163 6 I HA -0.308 3.862 4.170 0.001 0.000 0.243 6 I C 2.503 178.696 176.117 0.126 0.000 1.085 6 I CA 1.666 63.081 61.300 0.191 0.000 1.347 6 I CB -0.516 37.634 38.000 0.250 0.000 1.044 6 I HN 0.283 nan 8.210 nan 0.000 0.408 7 E N -0.372 119.897 120.200 0.114 0.000 2.070 7 E HA -0.248 4.102 4.350 0.001 0.000 0.197 7 E C 1.123 177.786 176.600 0.106 0.000 1.004 7 E CA 1.051 57.508 56.400 0.095 0.000 0.805 7 E CB -0.374 29.381 29.700 0.092 0.000 0.744 7 E HN 0.516 nan 8.360 nan 0.000 0.451 11 A N 0.028 122.749 122.820 -0.164 0.000 1.924 11 A HA 0.147 4.467 4.320 0.001 0.000 0.211 11 A C 0.990 178.209 177.584 -0.607 0.000 1.198 11 A CA 1.214 52.995 52.037 -0.427 0.000 0.657 11 A CB -0.326 18.295 19.000 -0.631 0.000 0.852 11 A HN 0.335 nan 8.150 nan 0.000 0.454 12 H N -2.283 116.628 119.070 -0.265 0.000 2.893 12 H HA 0.308 4.864 4.556 0.001 0.000 0.270 12 H C 0.078 175.046 175.328 -0.599 0.000 1.095 12 H CA 0.118 55.912 56.048 -0.423 0.000 1.186 12 H CB 0.391 29.794 29.762 -0.599 0.000 1.562 12 H HN 0.514 nan 8.280 nan 0.000 0.536 13 H N -0.122 118.973 119.070 0.043 0.000 2.665 13 H HA 0.181 4.737 4.556 0.001 0.000 0.248 13 H C 1.093 176.459 175.328 0.063 0.000 1.175 13 H CA 0.063 56.150 56.048 0.065 0.000 0.952 13 H CB 0.735 30.547 29.762 0.084 0.000 1.883 13 H HN 0.127 nan 8.280 nan 0.000 0.623 14 V N 0.664 120.631 119.914 0.088 0.000 2.287 14 V HA -0.222 3.899 4.120 0.001 0.000 0.248 14 V C 2.268 178.409 176.094 0.079 0.000 1.053 14 V CA 1.798 64.146 62.300 0.080 0.000 1.027 14 V CB 0.079 31.923 31.823 0.034 0.000 0.646 14 V HN 0.361 nan 8.190 nan 0.000 0.447 15 E N -0.136 120.100 120.200 0.060 0.000 2.106 15 E HA -0.086 4.264 4.350 0.001 0.000 0.192 15 E C 0.874 177.526 176.600 0.085 0.000 0.984 15 E CA 0.500 56.934 56.400 0.057 0.000 0.806 15 E CB -0.383 29.340 29.700 0.039 0.000 0.750 15 E HN 0.614 nan 8.360 nan 0.000 0.458 19 G N 2.000 110.815 108.800 0.026 0.000 2.422 19 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 19 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 19 G C 1.372 176.287 174.900 0.026 0.000 1.146 19 G CA 0.827 45.942 45.100 0.025 0.000 0.769 19 G HN 0.024 nan 8.290 nan 0.000 0.547 20 L N -0.236 121.040 121.223 0.087 0.000 2.056 20 L HA 0.026 4.366 4.340 0.001 0.000 0.207 20 L C 2.907 179.838 176.870 0.101 0.000 1.078 20 L CA 0.445 55.399 54.840 0.190 0.000 0.749 20 L CB -0.356 41.829 42.059 0.209 0.000 0.901 20 L HN 0.191 nan 8.230 nan 0.000 0.433 21 L N 0.022 121.232 121.223 -0.022 0.000 2.042 21 L HA -0.266 4.074 4.340 0.001 0.000 0.210 21 L C 2.708 179.443 176.870 -0.224 0.000 1.076 21 L CA 1.569 56.321 54.840 -0.147 0.000 0.749 21 L CB -0.417 41.487 42.059 -0.258 0.000 0.893 21 L HN 0.268 nan 8.230 nan 0.000 0.432 22 K N 0.581 120.838 120.400 -0.239 0.000 2.031 22 K HA -0.226 4.094 4.320 0.001 0.000 0.205 22 K C 2.243 178.682 176.600 -0.268 0.000 1.049 22 K CA 1.462 57.526 56.287 -0.373 0.000 0.939 22 K CB -0.044 32.313 32.500 -0.239 0.000 0.717 22 K HN 0.036 nan 8.250 nan 0.000 0.438 23 K N -0.555 119.722 120.400 -0.205 0.000 2.002 23 K HA -0.138 4.182 4.320 0.001 0.000 0.209 23 K C 1.713 178.046 176.600 -0.446 0.000 1.048 23 K CA 1.818 57.899 56.287 -0.343 0.000 0.930 23 K CB -0.134 32.066 32.500 -0.500 0.000 0.714 23 K HN 0.141 nan 8.250 nan 0.000 0.438 24 F N -0.855 119.061 119.950 -0.057 0.000 2.530 24 F HA 0.204 4.732 4.527 0.001 0.000 0.292 24 F C 2.116 177.866 175.800 -0.083 0.000 1.109 24 F CA 0.827 58.793 58.000 -0.056 0.000 1.450 24 F CB 0.228 39.196 39.000 -0.054 0.000 1.114 24 F HN 0.180 nan 8.300 nan 0.000 0.560 25 G N -1.896 106.911 108.800 0.011 0.000 3.044 25 G HA2 0.056 4.017 3.960 0.001 0.000 0.223 25 G HA3 0.056 4.017 3.960 0.001 0.000 0.223 25 G C 0.462 175.291 174.900 -0.118 0.000 1.123 25 G CA -0.009 45.062 45.100 -0.048 0.000 0.765 25 G HN 0.045 nan 8.290 nan 0.000 0.546 26 Q N -0.683 118.995 119.800 -0.204 0.000 2.481 26 Q HA -0.146 4.194 4.340 0.001 0.000 0.272 26 Q C -0.111 175.620 176.000 -0.448 0.000 1.157 26 Q CA 0.489 56.124 55.803 -0.280 0.000 0.935 26 Q CB -2.300 26.428 28.738 -0.016 0.000 1.338 26 Q HN 0.357 nan 8.270 nan 0.000 0.494 27 V N 1.716 121.317 119.914 -0.522 0.000 2.348 27 V HA 0.161 4.282 4.120 0.001 0.000 0.270 27 V C 1.279 177.010 176.094 -0.605 0.000 1.037 27 V CA -0.256 61.775 62.300 -0.449 0.000 0.872 27 V CB 1.136 32.647 31.823 -0.521 0.000 1.002 27 V HN 0.320 nan 8.190 nan 0.000 0.464 28 H N 3.254 122.171 119.070 -0.255 0.000 2.885 28 H HA 0.243 4.800 4.556 0.001 0.000 0.260 28 H C 0.186 175.106 175.328 -0.680 0.000 0.985 28 H CA 0.256 56.029 56.048 -0.458 0.000 1.210 28 H CB 0.911 30.336 29.762 -0.562 0.000 1.466 28 H HN 0.680 nan 8.280 nan 0.000 0.493 29 H N 0.110 119.215 119.070 0.058 0.000 2.676 29 H HA 0.456 5.012 4.556 0.001 0.000 0.238 29 H C 0.131 175.479 175.328 0.033 0.000 1.276 29 H CA -0.272 55.804 56.048 0.047 0.000 0.983 29 H CB 0.328 30.126 29.762 0.060 0.000 2.000 29 H HN 0.145 nan 8.280 nan 0.000 0.584 30 A N 0.989 123.824 122.820 0.026 0.000 2.371 30 A HA 0.375 4.695 4.320 0.001 0.000 0.257 30 A C 0.435 178.077 177.584 0.097 0.000 1.089 30 A CA -0.144 51.930 52.037 0.061 0.000 0.794 30 A CB 1.118 20.034 19.000 -0.140 0.000 1.029 30 A HN 0.440 nan 8.150 nan 0.000 0.488 31 E N -0.129 120.157 120.200 0.143 0.000 2.339 31 E HA 0.321 4.671 4.350 0.001 0.000 0.262 31 E C -0.502 176.167 176.600 0.115 0.000 0.934 31 E CA -1.012 55.452 56.400 0.106 0.000 0.802 31 E CB 1.074 30.828 29.700 0.089 0.000 1.275 31 E HN 0.731 nan 8.360 nan 0.000 0.427 32 N N 0.142 118.891 118.700 0.082 0.000 2.727 32 N HA -0.165 4.575 4.740 0.001 0.000 0.249 32 N C -1.341 174.228 175.510 0.097 0.000 1.048 32 N CA 0.248 53.343 53.050 0.075 0.000 0.714 32 N CB -1.020 37.503 38.487 0.060 0.000 0.959 32 N HN 0.185 nan 8.380 nan 0.000 0.544 33 V N 0.200 120.174 119.914 0.100 0.000 2.521 33 V HA 0.609 4.730 4.120 0.001 0.000 0.286 33 V C 0.993 177.148 176.094 0.102 0.000 1.034 33 V CA 0.561 62.928 62.300 0.111 0.000 1.045 33 V CB 0.699 32.571 31.823 0.082 0.000 0.974 33 V HN 0.522 nan 8.190 nan 0.000 0.480 34 A N 4.912 127.799 122.820 0.111 0.000 2.594 34 A HA 0.716 5.036 4.320 0.001 0.000 0.295 34 A C -1.134 176.537 177.584 0.145 0.000 1.071 34 A CA -0.616 51.496 52.037 0.125 0.000 0.685 34 A CB 1.130 20.186 19.000 0.093 0.000 1.285 34 A HN 0.628 nan 8.150 nan 0.000 0.405 35 F N 1.677 121.660 119.950 0.055 0.000 2.467 35 F HA 0.408 4.935 4.527 0.001 0.000 0.362 35 F C 1.182 177.004 175.800 0.037 0.000 1.090 35 F CA 0.545 58.575 58.000 0.050 0.000 1.202 35 F CB 1.120 40.161 39.000 0.069 0.000 1.113 35 F HN 0.775 nan 8.300 nan 0.000 0.541 36 K N 2.534 122.666 120.400 -0.447 0.000 2.240 36 K HA 0.191 4.511 4.320 0.001 0.000 0.202 36 K C -0.381 176.061 176.600 -0.264 0.000 1.053 36 K CA 0.818 56.951 56.287 -0.257 0.000 0.973 36 K CB 0.277 32.642 32.500 -0.225 0.000 0.924 36 K HN 0.709 nan 8.250 nan 0.000 0.477 37 S N -1.109 114.250 115.700 -0.567 0.000 2.595 37 S HA 0.406 4.876 4.470 0.001 0.000 0.270 37 S C -1.614 172.837 174.600 -0.248 0.000 1.145 37 S CA -0.967 57.095 58.200 -0.231 0.000 0.825 37 S CB 1.815 64.939 63.200 -0.126 0.000 1.107 37 S HN -0.052 nan 8.310 nan 0.000 0.461 38 V N 1.416 121.355 119.914 0.041 0.000 2.841 38 V HA 0.859 4.979 4.120 0.001 0.000 0.310 38 V C -1.950 174.029 176.094 -0.192 0.000 1.090 38 V CA -0.076 62.226 62.300 0.004 0.000 0.930 38 V CB 1.783 33.767 31.823 0.269 0.000 1.014 38 V HN 1.322 nan 8.190 nan 0.000 0.425 39 D N 2.299 122.491 120.400 -0.346 0.000 2.732 39 D HA 0.390 5.031 4.640 0.001 0.000 0.292 39 D C 0.969 176.980 176.300 -0.480 0.000 1.135 39 D CA 0.162 53.928 54.000 -0.391 0.000 1.071 39 D CB 1.429 42.136 40.800 -0.156 0.000 1.457 39 D HN 0.537 nan 8.370 nan 0.000 0.547 40 S N -1.031 114.559 115.700 -0.183 0.000 2.419 40 S HA -0.271 4.199 4.470 0.001 0.000 0.235 40 S C 1.248 175.898 174.600 0.084 0.000 1.019 40 S CA 1.257 59.477 58.200 0.032 0.000 0.982 40 S CB -0.583 62.705 63.200 0.147 0.000 0.789 40 S HN 0.559 nan 8.310 nan 0.000 0.490 41 Q N 0.399 120.206 119.800 0.012 0.000 2.281 41 Q HA 0.473 4.814 4.340 0.001 0.000 0.215 41 Q C 0.742 176.631 176.000 -0.185 0.000 0.867 41 Q CA 0.201 56.009 55.803 0.009 0.000 0.940 41 Q CB 1.217 29.930 28.738 -0.041 0.000 1.111 41 Q HN 0.695 nan 8.270 nan 0.000 0.513 42 G N 0.856 109.374 108.800 -0.469 0.000 2.321 42 G HA2 0.382 4.343 3.960 0.001 0.000 0.296 42 G HA3 0.382 4.343 3.960 0.001 0.000 0.296 42 G C -1.770 172.632 174.900 -0.830 0.000 1.287 42 G CA -0.823 43.665 45.100 -1.019 0.000 0.846 42 G HN 0.146 nan 8.290 nan 0.000 0.508 43 I N -2.454 117.693 120.570 -0.704 0.000 2.957 43 I HA 0.913 5.083 4.170 0.001 0.000 0.310 43 I C -0.965 174.912 176.117 -0.400 0.000 1.063 43 I CA -1.468 59.574 61.300 -0.430 0.000 1.033 43 I CB 2.344 40.221 38.000 -0.206 0.000 1.230 43 I HN 0.373 nan 8.210 nan 0.000 0.447 44 V N 4.700 124.323 119.914 -0.484 0.000 2.577 44 V HA 0.481 4.601 4.120 0.001 0.000 0.303 44 V C -0.206 175.624 176.094 -0.440 0.000 1.042 44 V CA -0.345 61.733 62.300 -0.370 0.000 0.872 44 V CB 1.722 33.371 31.823 -0.290 0.000 0.998 44 V HN 0.540 nan 8.190 nan 0.000 0.423 45 I N 3.760 124.192 120.570 -0.230 0.000 2.354 45 I HA 0.613 4.784 4.170 0.001 0.000 0.292 45 I C 0.863 176.985 176.117 0.007 0.000 0.989 45 I CA -0.221 61.008 61.300 -0.119 0.000 1.188 45 I CB 1.798 39.791 38.000 -0.011 0.000 1.342 45 I HN 0.722 nan 8.210 nan 0.000 0.457 46 G N 5.380 114.185 108.800 0.007 0.000 2.389 46 G HA2 0.616 4.576 3.960 0.001 0.000 0.317 46 G HA3 0.616 4.576 3.960 0.001 0.000 0.317 46 G C -1.360 173.636 174.900 0.160 0.000 1.137 46 G CA -0.218 44.898 45.100 0.026 0.000 0.870 46 G HN 0.661 nan 8.290 nan 0.000 0.496 47 Y N -0.384 119.900 120.300 -0.026 0.000 2.689 47 Y HA 0.589 5.139 4.550 0.001 0.000 0.333 47 Y C 0.073 175.970 175.900 -0.005 0.000 1.208 47 Y CA -1.415 56.680 58.100 -0.009 0.000 1.055 47 Y CB 0.565 39.020 38.460 -0.009 0.000 1.304 47 Y HN 0.650 nan 8.280 nan 0.000 0.455 48 N N 0.284 119.073 118.700 0.149 0.000 1.527 48 N HA -0.309 4.432 4.740 0.001 0.000 0.109 48 N C 0.511 175.996 175.510 -0.041 0.000 0.829 48 N CA 1.302 54.380 53.050 0.046 0.000 0.846 48 N CB -0.887 37.616 38.487 0.026 0.000 0.864 48 N HN 0.938 nan 8.380 nan 0.000 0.691 49 N N 1.098 119.762 118.700 -0.060 0.000 2.135 49 N HA 0.008 4.748 4.740 0.001 0.000 0.186 49 N C -0.043 175.414 175.510 -0.088 0.000 1.027 49 N CA 1.340 54.356 53.050 -0.058 0.000 0.849 49 N CB -0.164 38.297 38.487 -0.043 0.000 1.002 49 N HN 0.451 nan 8.380 nan 0.000 0.425 50 N N 0.037 118.653 118.700 -0.140 0.000 2.453 50 N HA 0.112 4.853 4.740 0.001 0.000 0.267 50 N C -1.174 174.205 175.510 -0.219 0.000 1.482 50 N CA -0.025 52.938 53.050 -0.144 0.000 0.841 50 N CB 1.147 39.575 38.487 -0.099 0.000 1.408 50 N HN 0.276 nan 8.380 nan 0.000 0.490 51 Q N 0.105 119.676 119.800 -0.382 0.000 2.241 51 Q HA 0.650 4.990 4.340 0.001 0.000 0.262 51 Q C -0.018 175.638 176.000 -0.574 0.000 1.014 51 Q CA -0.559 54.904 55.803 -0.568 0.000 0.885 51 Q CB 2.093 30.247 28.738 -0.972 0.000 1.311 51 Q HN 0.235 nan 8.270 nan 0.000 0.461 52 T N -1.753 112.597 114.554 -0.340 0.000 2.843 52 T HA 0.672 5.023 4.350 0.001 0.000 0.302 52 T C -1.787 172.991 174.700 0.131 0.000 1.232 52 T CA -0.851 61.206 62.100 -0.072 0.000 1.009 52 T CB 1.188 70.001 68.868 -0.092 0.000 1.254 52 T HN 0.368 nan 8.240 nan 0.000 0.504 53 L N 1.008 122.317 121.223 0.145 0.000 2.406 53 L HA 0.717 5.058 4.340 0.001 0.000 0.272 53 L C -0.288 176.553 176.870 -0.048 0.000 0.980 53 L CA -0.721 54.164 54.840 0.076 0.000 0.831 53 L CB 1.858 43.957 42.059 0.068 0.000 1.253 53 L HN 0.946 nan 8.230 nan 0.000 0.406 54 R N 5.316 125.762 120.500 -0.090 0.000 2.368 54 R HA 0.732 5.073 4.340 0.001 0.000 0.302 54 R C -1.395 174.786 176.300 -0.198 0.000 1.002 54 R CA -0.496 55.505 56.100 -0.165 0.000 0.929 54 R CB 0.884 31.087 30.300 -0.163 0.000 1.073 54 R HN 0.789 nan 8.270 nan 0.000 0.464 55 I N 3.677 124.078 120.570 -0.282 0.000 2.439 55 I HA 0.220 4.390 4.170 0.001 0.000 0.285 55 I C -0.286 175.558 176.117 -0.454 0.000 1.021 55 I CA -0.667 60.415 61.300 -0.364 0.000 1.091 55 I CB 2.071 39.833 38.000 -0.395 0.000 1.242 55 I HN 0.586 nan 8.210 nan 0.000 0.439 56 E N 4.691 124.655 120.200 -0.393 0.000 2.366 56 E HA 0.325 4.675 4.350 0.001 0.000 0.266 56 E C -0.891 175.550 176.600 -0.265 0.000 1.051 56 E CA -0.491 55.694 56.400 -0.357 0.000 0.884 56 E CB 1.138 30.706 29.700 -0.221 0.000 1.006 56 E HN 0.220 nan 8.360 nan 0.000 0.417 57 F N 1.872 121.747 119.950 -0.124 0.000 2.406 57 F HA -0.001 4.526 4.527 0.001 0.000 0.327 57 F C 1.675 177.485 175.800 0.017 0.000 1.153 57 F CA -0.584 57.353 58.000 -0.105 0.000 1.218 57 F CB 0.220 39.067 39.000 -0.256 0.000 1.215 57 F HN 0.436 nan 8.300 nan 0.000 0.570 58 N N 0.171 119.073 118.700 0.336 0.000 2.461 58 N HA -0.053 4.687 4.740 0.001 0.000 0.188 58 N C -0.466 175.226 175.510 0.304 0.000 1.134 58 N CA 0.455 53.704 53.050 0.332 0.000 0.878 58 N CB -0.584 37.955 38.487 0.087 0.000 0.972 58 N HN 0.652 nan 8.380 nan 0.000 0.456 59 H N -2.951 116.204 119.070 0.141 0.000 3.042 59 H HA 0.357 4.914 4.556 0.001 0.000 0.346 59 H C -1.562 173.828 175.328 0.103 0.000 1.294 59 H CA -0.915 55.184 56.048 0.084 0.000 1.141 59 H CB 0.531 30.308 29.762 0.025 0.000 1.872 59 H HN 0.081 nan 8.280 nan 0.000 0.541 60 E N 1.285 121.506 120.200 0.035 0.000 2.316 60 E HA 0.334 4.684 4.350 0.001 0.000 0.275 60 E C -0.687 175.898 176.600 -0.025 0.000 1.029 60 E CA -0.654 55.747 56.400 0.002 0.000 0.871 60 E CB 0.947 30.683 29.700 0.060 0.000 1.022 60 E HN 0.380 nan 8.360 nan 0.000 0.418 61 V N 7.417 127.301 119.914 -0.049 0.000 2.322 61 V HA 0.042 4.162 4.120 0.001 0.000 0.258 61 V C 1.045 177.232 176.094 0.155 0.000 1.074 61 V CA -0.492 61.814 62.300 0.011 0.000 0.909 61 V CB 0.688 32.476 31.823 -0.057 0.000 1.090 61 V HN 0.709 nan 8.190 nan 0.000 0.486 62 K N 1.699 122.158 120.400 0.099 0.000 2.032 62 K HA -0.078 4.243 4.320 0.001 0.000 0.209 62 K C 0.798 177.417 176.600 0.031 0.000 1.048 62 K CA 1.061 57.391 56.287 0.073 0.000 0.927 62 K CB 0.053 32.581 32.500 0.047 0.000 0.712 62 K HN 0.615 nan 8.250 nan 0.000 0.441 63 D N 0.359 120.747 120.400 -0.021 0.000 2.280 63 D HA 0.137 4.778 4.640 0.001 0.000 0.236 63 D C -2.063 174.042 176.300 -0.326 0.000 1.082 63 D CA -2.378 51.549 54.000 -0.121 0.000 0.834 63 D CB 1.785 42.529 40.800 -0.094 0.000 1.100 63 D HN -0.229 nan 8.370 nan 0.000 0.486 64 P HA -0.180 nan 4.420 nan 0.000 0.219 64 P C 1.109 177.967 177.300 -0.737 0.000 1.144 64 P CA 1.344 63.694 63.100 -1.251 0.000 0.806 64 P CB 0.108 31.375 31.700 -0.723 0.000 0.771 65 K N -1.024 119.160 120.400 -0.360 0.000 2.439 65 K HA -0.078 4.242 4.320 0.001 0.000 0.197 65 K C 0.723 177.235 176.600 -0.146 0.000 1.041 65 K CA 1.257 57.424 56.287 -0.201 0.000 0.970 65 K CB -0.340 32.081 32.500 -0.131 0.000 0.773 65 K HN 0.095 nan 8.250 nan 0.000 0.479 66 D N -0.050 120.262 120.400 -0.148 0.000 2.349 66 D HA -0.002 4.638 4.640 0.001 0.000 0.214 66 D C 0.976 177.306 176.300 0.050 0.000 1.063 66 D CA 0.037 54.005 54.000 -0.052 0.000 0.847 66 D CB 0.128 40.906 40.800 -0.037 0.000 0.933 66 D HN 0.155 nan 8.370 nan 0.000 0.513 67 Y N 1.860 122.122 120.300 -0.063 0.000 2.181 67 Y HA -0.154 4.397 4.550 0.001 0.000 0.288 67 Y C 2.467 178.348 175.900 -0.031 0.000 1.146 67 Y CA 0.500 58.585 58.100 -0.026 0.000 1.164 67 Y CB -0.568 37.926 38.460 0.057 0.000 0.982 67 Y HN -0.013 nan 8.280 nan 0.000 0.515 68 K N 0.232 120.694 120.400 0.103 0.000 2.009 68 K HA -0.196 4.124 4.320 0.001 0.000 0.210 68 K C 1.766 178.329 176.600 -0.062 0.000 1.049 68 K CA 1.697 57.969 56.287 -0.026 0.000 0.929 68 K CB -0.100 32.338 32.500 -0.103 0.000 0.714 68 K HN 0.202 nan 8.250 nan 0.000 0.440 69 N N 0.598 119.262 118.700 -0.061 0.000 2.188 69 N HA -0.126 4.614 4.740 0.001 0.000 0.184 69 N C 1.674 177.141 175.510 -0.070 0.000 1.018 69 N CA 1.266 54.276 53.050 -0.067 0.000 0.858 69 N CB -0.322 38.129 38.487 -0.059 0.000 0.989 69 N HN 0.323 nan 8.380 nan 0.000 0.426 70 A N 0.480 123.230 122.820 -0.118 0.000 1.902 70 A HA -0.107 4.214 4.320 0.001 0.000 0.217 70 A C 2.390 179.940 177.584 -0.058 0.000 1.181 70 A CA 1.877 53.750 52.037 -0.273 0.000 0.623 70 A CB -1.017 17.510 19.000 -0.788 0.000 0.818 70 A HN 0.268 nan 8.150 nan 0.000 0.443 71 T N 0.277 114.883 114.554 0.086 0.000 2.708 71 T HA -0.087 4.263 4.350 0.001 0.000 0.266 71 T C 1.784 176.490 174.700 0.010 0.000 1.037 71 T CA 1.559 63.780 62.100 0.201 0.000 1.146 71 T CB -0.391 68.542 68.868 0.108 0.000 0.865 71 T HN 0.417 nan 8.240 nan 0.000 0.435 72 I N 0.836 121.350 120.570 -0.093 0.000 2.315 72 I HA -0.141 4.029 4.170 0.001 0.000 0.248 72 I C 2.716 178.781 176.117 -0.087 0.000 1.117 72 I CA 1.238 62.419 61.300 -0.198 0.000 1.404 72 I CB -0.316 37.617 38.000 -0.113 0.000 1.071 72 I HN 0.349 nan 8.210 nan 0.000 0.419 73 E N 1.136 121.325 120.200 -0.019 0.000 2.077 73 E HA -0.283 4.067 4.350 0.001 0.000 0.193 73 E C 2.236 178.872 176.600 0.059 0.000 0.989 73 E CA 1.364 57.776 56.400 0.020 0.000 0.800 73 E CB -0.038 29.671 29.700 0.016 0.000 0.746 73 E HN 0.319 nan 8.360 nan 0.000 0.452 74 L N 0.782 122.067 121.223 0.103 0.000 2.046 74 L HA -0.151 4.190 4.340 0.001 0.000 0.208 74 L C 2.323 179.257 176.870 0.106 0.000 1.077 74 L CA 1.670 56.592 54.840 0.136 0.000 0.747 74 L CB -0.780 41.399 42.059 0.200 0.000 0.896 74 L HN 0.320 nan 8.230 nan 0.000 0.432 75 C N -0.409 118.921 119.300 0.049 0.000 2.429 75 C HA -0.176 4.285 4.460 0.001 0.000 0.277 75 C C 2.679 177.725 174.990 0.095 0.000 1.262 75 C CA 1.013 60.060 59.018 0.048 0.000 1.733 75 C CB -0.977 26.685 27.740 -0.130 0.000 2.010 75 C HN 0.609 nan 8.230 nan 0.000 0.483 76 Q N 0.831 120.672 119.800 0.069 0.000 2.369 76 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 76 Q C 2.282 178.330 176.000 0.080 0.000 0.963 76 Q CA 1.481 57.343 55.803 0.098 0.000 0.894 76 Q CB -0.246 28.544 28.738 0.087 0.000 0.965 76 Q HN 0.877 nan 8.270 nan 0.000 0.475 77 S N -0.184 115.567 115.700 0.085 0.000 2.419 77 S HA -0.110 4.360 4.470 0.001 0.000 0.233 77 S C 2.007 176.632 174.600 0.042 0.000 1.016 77 S CA 0.953 59.198 58.200 0.074 0.000 0.974 77 S CB -0.455 62.818 63.200 0.121 0.000 0.786 77 S HN 0.144 nan 8.310 nan 0.000 0.492 78 V N 2.209 122.168 119.914 0.074 0.000 2.255 78 V HA -0.140 3.980 4.120 0.001 0.000 0.247 78 V C 2.977 179.056 176.094 -0.026 0.000 1.051 78 V CA 2.160 64.478 62.300 0.028 0.000 1.018 78 V CB -0.702 31.173 31.823 0.086 0.000 0.641 78 V HN 0.475 nan 8.190 nan 0.000 0.445 79 E N -0.014 120.217 120.200 0.051 0.000 2.158 79 E HA -0.099 4.251 4.350 0.001 0.000 0.191 79 E C 2.198 178.812 176.600 0.023 0.000 0.982 79 E CA 0.649 57.108 56.400 0.097 0.000 0.823 79 E CB -0.215 29.546 29.700 0.102 0.000 0.766 79 E HN 0.577 nan 8.360 nan 0.000 0.468 80 K N 0.312 120.709 120.400 -0.006 0.000 2.283 80 K HA -0.034 4.287 4.320 0.001 0.000 0.202 80 K C 1.991 178.545 176.600 -0.077 0.000 1.048 80 K CA 1.037 57.315 56.287 -0.015 0.000 0.948 80 K CB -0.066 32.437 32.500 0.006 0.000 0.742 80 K HN 0.004 nan 8.250 nan 0.000 0.458 81 T N 0.406 114.829 114.554 -0.218 0.000 2.803 81 T HA -0.122 4.228 4.350 0.001 0.000 0.269 81 T C 1.228 175.687 174.700 -0.401 0.000 1.052 81 T CA 1.091 62.970 62.100 -0.369 0.000 1.136 81 T CB -0.163 68.253 68.868 -0.752 0.000 0.864 81 T HN 0.299 nan 8.240 nan 0.000 0.467 82 H N 0.353 119.355 119.070 -0.114 0.000 2.539 82 H HA 0.145 4.701 4.556 0.001 0.000 0.267 82 H C 0.631 175.960 175.328 0.002 0.000 0.982 82 H CA 0.108 56.117 56.048 -0.064 0.000 1.146 82 H CB -0.082 29.637 29.762 -0.070 0.000 1.382 82 H HN 0.272 nan 8.280 nan 0.000 0.577 83 D N 1.542 121.982 120.400 0.065 0.000 2.498 83 D HA -0.003 4.637 4.640 0.001 0.000 0.229 83 D C 1.283 177.586 176.300 0.005 0.000 1.188 83 D CA -0.107 53.916 54.000 0.038 0.000 1.028 83 D CB -0.205 40.605 40.800 0.017 0.000 1.087 83 D HN 0.216 nan 8.370 nan 0.000 0.510 84 L N 2.175 123.415 121.223 0.028 0.000 2.131 84 L HA -0.127 4.213 4.340 0.001 0.000 0.210 84 L C 2.391 179.235 176.870 -0.043 0.000 1.092 84 L CA 0.642 55.475 54.840 -0.011 0.000 0.759 84 L CB -0.288 41.802 42.059 0.051 0.000 0.903 84 L HN 0.198 nan 8.230 nan 0.000 0.435 85 K N 0.551 120.939 120.400 -0.019 0.000 2.097 85 K HA -0.072 4.248 4.320 0.001 0.000 0.205 85 K C 2.115 178.689 176.600 -0.043 0.000 1.050 85 K CA 1.369 57.641 56.287 -0.025 0.000 0.938 85 K CB -0.582 31.913 32.500 -0.009 0.000 0.718 85 K HN 0.374 nan 8.250 nan 0.000 0.442 86 G N 0.672 109.448 108.800 -0.040 0.000 2.408 86 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 86 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 86 G C 1.646 176.498 174.900 -0.080 0.000 1.150 86 G CA 0.624 45.697 45.100 -0.044 0.000 0.776 86 G HN 0.125 nan 8.290 nan 0.000 0.542 87 V N 0.745 120.580 119.914 -0.131 0.000 2.427 87 V HA -0.133 3.988 4.120 0.001 0.000 0.248 87 V C 2.538 178.494 176.094 -0.230 0.000 1.051 87 V CA 2.072 64.240 62.300 -0.219 0.000 1.048 87 V CB -0.232 31.300 31.823 -0.484 0.000 0.666 87 V HN 0.614 nan 8.190 nan 0.000 0.456 88 E N 0.539 120.638 120.200 -0.167 0.000 2.085 88 E HA -0.278 4.072 4.350 0.001 0.000 0.194 88 E C 2.101 178.626 176.600 -0.126 0.000 0.994 88 E CA 1.757 58.073 56.400 -0.139 0.000 0.801 88 E CB -0.084 29.571 29.700 -0.076 0.000 0.743 88 E HN 0.733 nan 8.360 nan 0.000 0.453 89 E N 0.332 120.476 120.200 -0.093 0.000 2.072 89 E HA -0.181 4.170 4.350 0.001 0.000 0.191 89 E C 2.118 178.672 176.600 -0.077 0.000 0.985 89 E CA 1.135 57.495 56.400 -0.065 0.000 0.801 89 E CB -0.023 29.653 29.700 -0.041 0.000 0.750 89 E HN 0.367 nan 8.360 nan 0.000 0.452 90 E N 0.407 120.546 120.200 -0.102 0.000 2.077 90 E HA -0.159 4.192 4.350 0.001 0.000 0.193 90 E C 2.217 178.698 176.600 -0.198 0.000 0.989 90 E CA 0.965 57.313 56.400 -0.087 0.000 0.800 90 E CB 0.080 29.763 29.700 -0.028 0.000 0.746 90 E HN 0.068 nan 8.360 nan 0.000 0.452 91 V N 1.617 121.278 119.914 -0.420 0.000 2.295 91 V HA -0.290 3.830 4.120 0.001 0.000 0.246 91 V C 2.399 178.372 176.094 -0.202 0.000 1.049 91 V CA 1.982 63.953 62.300 -0.549 0.000 1.024 91 V CB -0.418 31.061 31.823 -0.575 0.000 0.648 91 V HN 0.218 nan 8.190 nan 0.000 0.447 92 K N 0.325 120.653 120.400 -0.119 0.000 2.032 92 K HA -0.194 4.127 4.320 0.001 0.000 0.209 92 K C 2.158 178.763 176.600 0.008 0.000 1.048 92 K CA 1.763 58.033 56.287 -0.030 0.000 0.927 92 K CB -0.382 32.108 32.500 -0.016 0.000 0.712 92 K HN 0.411 nan 8.250 nan 0.000 0.441 93 A N 0.433 123.260 122.820 0.011 0.000 1.930 93 A HA -0.124 4.196 4.320 0.001 0.000 0.217 93 A C 1.986 179.617 177.584 0.079 0.000 1.175 93 A CA 1.130 53.188 52.037 0.037 0.000 0.627 93 A CB -0.763 18.256 19.000 0.033 0.000 0.815 93 A HN 0.508 nan 8.150 nan 0.000 0.443 94 F N 0.893 120.805 119.950 -0.063 0.000 2.102 94 F HA -0.147 4.381 4.527 0.001 0.000 0.298 94 F C 2.149 178.002 175.800 0.087 0.000 1.105 94 F CA 2.079 60.087 58.000 0.014 0.000 1.239 94 F CB -0.238 38.775 39.000 0.023 0.000 0.991 94 F HN 0.124 nan 8.300 nan 0.000 0.474 95 K N 0.056 120.432 120.400 -0.040 0.000 2.097 95 K HA -0.188 4.132 4.320 0.001 0.000 0.206 95 K C 1.869 178.549 176.600 0.133 0.000 1.049 95 K CA 1.811 57.996 56.287 -0.170 0.000 0.933 95 K CB -0.315 31.946 32.500 -0.398 0.000 0.717 95 K HN 0.421 nan 8.250 nan 0.000 0.442 96 E N -0.231 120.025 120.200 0.093 0.000 2.338 96 E HA -0.101 4.249 4.350 0.001 0.000 0.197 96 E C 1.750 178.348 176.600 -0.004 0.000 1.007 96 E CA 0.706 57.167 56.400 0.101 0.000 0.849 96 E CB -0.004 29.733 29.700 0.062 0.000 0.774 96 E HN 0.384 nan 8.360 nan 0.000 0.506 97 G N 0.211 108.910 108.800 -0.169 0.000 2.920 97 G HA2 0.029 3.989 3.960 0.001 0.000 0.208 97 G HA3 0.029 3.989 3.960 0.001 0.000 0.208 97 G C 0.024 174.536 174.900 -0.646 0.000 1.159 97 G CA -0.104 44.745 45.100 -0.418 0.000 0.784 97 G HN -0.014 nan 8.290 nan 0.000 0.535 98 F N -0.704 119.254 119.950 0.013 0.000 2.561 98 F HA 0.433 4.961 4.527 0.001 0.000 0.321 98 F C 0.128 176.002 175.800 0.124 0.000 1.065 98 F CA -1.155 56.878 58.000 0.055 0.000 0.934 98 F CB 2.316 41.367 39.000 0.085 0.000 1.215 98 F HN -0.148 nan 8.300 nan 0.000 0.471 99 D N 0.644 121.244 120.400 0.333 0.000 2.535 99 D HA 0.140 4.781 4.640 0.001 0.000 0.229 99 D C -0.548 175.979 176.300 0.378 0.000 1.238 99 D CA 0.379 54.580 54.000 0.335 0.000 0.824 99 D CB 0.784 41.698 40.800 0.190 0.000 1.045 99 D HN 0.456 nan 8.370 nan 0.000 0.500 100 S N -0.659 115.224 115.700 0.305 0.000 2.587 100 S HA 0.673 5.143 4.470 0.001 0.000 0.269 100 S C -0.770 173.846 174.600 0.027 0.000 1.154 100 S CA -0.796 57.551 58.200 0.245 0.000 0.824 100 S CB 2.124 65.569 63.200 0.408 0.000 1.118 100 S HN -0.037 nan 8.310 nan 0.000 0.462 101 V N -2.406 117.495 119.914 -0.023 0.000 3.159 101 V HA 0.849 4.970 4.120 0.001 0.000 0.308 101 V C -0.202 175.863 176.094 -0.047 0.000 1.190 101 V CA -0.992 61.150 62.300 -0.264 0.000 1.037 101 V CB 0.921 32.414 31.823 -0.550 0.000 1.060 101 V HN 1.222 nan 8.190 nan 0.000 0.437 102 C N 1.786 121.024 119.300 -0.102 0.000 2.364 102 C HA 0.855 5.315 4.460 0.001 0.000 0.356 102 C C -0.014 174.970 174.990 -0.010 0.000 1.201 102 C CA -0.371 58.657 59.018 0.016 0.000 2.227 102 C CB 0.320 28.063 27.740 0.004 0.000 2.387 102 C HN 0.821 nan 8.230 nan 0.000 0.546 103 L N 1.799 123.049 121.223 0.045 0.000 2.393 103 L HA 0.767 5.107 4.340 0.001 0.000 0.260 103 L C -0.212 176.695 176.870 0.062 0.000 1.002 103 L CA -0.442 54.418 54.840 0.033 0.000 0.818 103 L CB 1.592 43.662 42.059 0.017 0.000 1.369 103 L HN 0.733 nan 8.230 nan 0.000 0.412 104 A N 0.971 123.821 122.820 0.051 0.000 2.330 104 A HA 0.864 5.184 4.320 0.001 0.000 0.313 104 A C -0.378 177.241 177.584 0.059 0.000 1.124 104 A CA -0.408 51.667 52.037 0.063 0.000 0.774 104 A CB 1.348 20.380 19.000 0.053 0.000 1.198 104 A HN 0.699 nan 8.150 nan 0.000 0.465 105 T N -0.739 113.862 114.554 0.079 0.000 2.887 105 T HA 0.677 5.027 4.350 0.001 0.000 0.292 105 T C -1.018 173.735 174.700 0.089 0.000 1.087 105 T CA -0.690 61.451 62.100 0.068 0.000 1.009 105 T CB 1.318 70.228 68.868 0.071 0.000 1.203 105 T HN 0.926 nan 8.240 nan 0.000 0.518 106 L N 2.405 123.670 121.223 0.071 0.000 2.294 106 L HA 0.416 4.756 4.340 0.001 0.000 0.283 106 L C -0.085 176.846 176.870 0.101 0.000 1.015 106 L CA -0.548 54.344 54.840 0.087 0.000 0.831 106 L CB 0.565 42.655 42.059 0.051 0.000 1.217 106 L HN 0.902 nan 8.230 nan 0.000 0.420 107 H N 6.138 125.246 119.070 0.063 0.000 2.690 107 H HA 0.216 4.773 4.556 0.001 0.000 0.365 107 H C -1.899 173.458 175.328 0.048 0.000 1.142 107 H CA -1.219 54.864 56.048 0.059 0.000 1.417 107 H CB 1.690 31.497 29.762 0.074 0.000 1.446 107 H HN 0.482 nan 8.280 nan 0.000 0.599 108 P HA -0.159 nan 4.420 nan 0.000 0.220 108 P C 0.773 178.155 177.300 0.137 0.000 1.144 108 P CA 1.447 64.511 63.100 -0.060 0.000 0.800 108 P CB 0.130 31.729 31.700 -0.169 0.000 0.772 109 N N -1.292 117.650 118.700 0.405 0.000 2.521 109 N HA 0.032 4.772 4.740 0.001 0.000 0.188 109 N C 1.277 176.893 175.510 0.178 0.000 1.146 109 N CA 0.994 54.200 53.050 0.260 0.000 0.893 109 N CB -1.052 37.566 38.487 0.218 0.000 0.975 109 N HN 0.168 nan 8.380 nan 0.000 0.451 110 G N -1.257 107.646 108.800 0.171 0.000 2.217 110 G HA2 -0.297 3.663 3.960 0.001 0.000 0.246 110 G HA3 -0.297 3.663 3.960 0.001 0.000 0.246 110 G C -0.291 174.668 174.900 0.098 0.000 0.990 110 G CA 0.277 45.440 45.100 0.104 0.000 0.627 110 G HN 0.674 nan 8.290 nan 0.000 0.522 111 H N 1.118 120.232 119.070 0.074 0.000 2.487 111 H HA 0.545 5.102 4.556 0.001 0.000 0.333 111 H C 1.030 176.396 175.328 0.064 0.000 1.114 111 H CA 0.356 56.431 56.048 0.044 0.000 1.310 111 H CB 1.481 31.244 29.762 0.002 0.000 1.462 111 H HN 0.577 nan 8.280 nan 0.000 0.516 112 V N 2.904 122.904 119.914 0.144 0.000 3.051 112 V HA 0.367 4.487 4.120 0.001 0.000 0.306 112 V C 0.010 176.274 176.094 0.283 0.000 1.083 112 V CA -0.592 61.812 62.300 0.174 0.000 1.104 112 V CB 1.033 32.902 31.823 0.077 0.000 1.027 112 V HN 0.388 nan 8.190 nan 0.000 0.483 113 V N 3.021 123.043 119.914 0.180 0.000 2.588 113 V HA 0.415 4.535 4.120 0.001 0.000 0.304 113 V C -0.253 175.913 176.094 0.120 0.000 1.042 113 V CA -0.377 62.008 62.300 0.142 0.000 0.877 113 V CB 1.572 33.483 31.823 0.146 0.000 0.996 113 V HN 1.258 nan 8.190 nan 0.000 0.425 114 C N 5.664 125.025 119.300 0.101 0.000 2.298 114 C HA 0.895 5.355 4.460 0.001 0.000 0.323 114 C C 0.516 175.571 174.990 0.109 0.000 1.284 114 C CA 0.187 59.263 59.018 0.098 0.000 1.577 114 C CB -0.266 27.523 27.740 0.082 0.000 2.249 114 C HN 1.134 nan 8.230 nan 0.000 0.497 115 S N 4.572 120.361 115.700 0.149 0.000 2.819 115 S HA 0.820 5.290 4.470 0.001 0.000 0.299 115 S C -1.130 173.626 174.600 0.260 0.000 1.192 115 S CA -0.595 57.722 58.200 0.196 0.000 0.847 115 S CB 1.307 64.645 63.200 0.230 0.000 1.224 115 S HN 1.447 nan 8.310 nan 0.000 0.537 116 Y N -0.437 119.964 120.300 0.168 0.000 2.588 116 Y HA 0.890 5.440 4.550 0.001 0.000 0.343 116 Y C -1.128 174.878 175.900 0.176 0.000 1.065 116 Y CA -0.742 57.426 58.100 0.114 0.000 1.038 116 Y CB 1.128 39.628 38.460 0.067 0.000 1.297 116 Y HN 1.257 nan 8.280 nan 0.000 0.467 117 A N 3.054 125.688 122.820 -0.309 0.000 2.572 117 A HA 0.801 5.122 4.320 0.001 0.000 0.295 117 A C -3.301 174.236 177.584 -0.079 0.000 1.072 117 A CA -2.118 49.700 52.037 -0.365 0.000 0.691 117 A CB 1.448 20.314 19.000 -0.223 0.000 1.291 117 A HN 0.527 nan 8.150 nan 0.000 0.404 118 P HA 0.395 nan 4.420 nan 0.000 0.268 118 P C -0.528 176.782 177.300 0.017 0.000 1.205 118 P CA 0.022 63.185 63.100 0.106 0.000 0.771 118 P CB 0.598 32.306 31.700 0.013 0.000 0.858 122 D N 0.227 120.666 120.400 0.065 0.000 2.378 122 D HA 0.587 5.227 4.640 0.001 0.000 0.265 122 D C 1.122 177.382 176.300 -0.067 0.000 1.229 122 D CA 1.164 55.187 54.000 0.038 0.000 0.914 122 D CB 0.428 41.305 40.800 0.127 0.000 1.140 122 D HN 1.275 nan 8.370 nan 0.000 0.516 123 G N 4.022 112.763 108.800 -0.099 0.000 2.601 123 G HA2 -0.424 3.536 3.960 0.001 0.000 0.306 123 G HA3 -0.424 3.536 3.960 0.001 0.000 0.306 123 G C 1.044 175.811 174.900 -0.222 0.000 1.172 123 G CA 0.710 45.739 45.100 -0.119 0.000 0.966 123 G HN 0.521 nan 8.290 nan 0.000 0.542 124 K N 0.687 120.970 120.400 -0.196 0.000 2.361 124 K HA 0.277 4.597 4.320 0.001 0.000 0.196 124 K C 1.277 177.661 176.600 -0.361 0.000 1.039 124 K CA 1.196 57.349 56.287 -0.223 0.000 1.001 124 K CB 0.085 32.515 32.500 -0.117 0.000 0.795 124 K HN 0.506 nan 8.250 nan 0.000 0.495 125 Q N 0.245 119.813 119.800 -0.387 0.000 2.279 125 Q HA 0.203 4.543 4.340 0.001 0.000 0.256 125 Q C -1.402 174.163 176.000 -0.724 0.000 0.937 125 Q CA 0.003 55.497 55.803 -0.516 0.000 0.933 125 Q CB 0.422 28.893 28.738 -0.444 0.000 1.189 125 Q HN 0.136 nan 8.270 nan 0.000 0.417 126 Y N 2.958 122.914 120.300 -0.573 0.000 2.496 126 Y HA 0.574 5.124 4.550 0.001 0.000 0.331 126 Y C -0.772 174.770 175.900 -0.598 0.000 1.140 126 Y CA -0.338 57.531 58.100 -0.384 0.000 1.166 126 Y CB 1.407 39.746 38.460 -0.202 0.000 1.249 126 Y HN 0.584 nan 8.280 nan 0.000 0.479 127 Y N 1.286 121.628 120.300 0.071 0.000 2.625 127 Y HA 0.624 5.175 4.550 0.001 0.000 0.338 127 Y C -0.558 175.337 175.900 -0.008 0.000 1.123 127 Y CA -1.558 56.534 58.100 -0.015 0.000 1.046 127 Y CB 1.676 40.106 38.460 -0.050 0.000 1.299 127 Y HN 0.369 nan 8.280 nan 0.000 0.464 128 I N -1.044 119.618 120.570 0.153 0.000 3.002 128 I HA 0.662 4.832 4.170 0.001 0.000 0.310 128 I C -1.955 174.251 176.117 0.149 0.000 1.087 128 I CA -1.237 60.104 61.300 0.068 0.000 1.017 128 I CB 2.841 40.822 38.000 -0.030 0.000 1.226 128 I HN 0.589 nan 8.210 nan 0.000 0.443 129 Y N 4.371 124.648 120.300 -0.039 0.000 2.326 129 Y HA 0.704 5.254 4.550 0.001 0.000 0.329 129 Y C -0.999 175.023 175.900 0.203 0.000 0.973 129 Y CA -0.776 57.375 58.100 0.084 0.000 1.162 129 Y CB 1.523 39.951 38.460 -0.054 0.000 1.147 129 Y HN 0.575 nan 8.280 nan 0.000 0.456 130 V N 1.806 121.710 119.914 -0.018 0.000 3.078 130 V HA 0.758 4.878 4.120 0.001 0.000 0.311 130 V C -0.679 175.268 176.094 -0.244 0.000 1.138 130 V CA -0.908 61.380 62.300 -0.021 0.000 1.007 130 V CB 1.560 33.379 31.823 -0.007 0.000 1.045 130 V HN 0.668 nan 8.190 nan 0.000 0.432 131 S N 0.258 115.615 115.700 -0.571 0.000 2.565 131 S HA 0.399 4.870 4.470 0.001 0.000 0.290 131 S C 0.721 175.039 174.600 -0.471 0.000 1.150 131 S CA -0.290 57.360 58.200 -0.917 0.000 1.058 131 S CB 1.480 63.827 63.200 -1.422 0.000 1.032 131 S HN 0.891 nan 8.310 nan 0.000 0.510 132 E N 2.158 121.938 120.200 -0.700 0.000 2.333 132 E HA -0.087 4.263 4.350 0.001 0.000 0.198 132 E C 1.504 177.898 176.600 -0.343 0.000 1.007 132 E CA 0.769 56.641 56.400 -0.880 0.000 0.845 132 E CB -0.051 29.142 29.700 -0.845 0.000 0.766 132 E HN 0.516 nan 8.360 nan 0.000 0.507 133 V N 1.093 120.836 119.914 -0.285 0.000 2.809 133 V HA -0.063 4.057 4.120 0.001 0.000 0.256 133 V C 1.061 177.093 176.094 -0.104 0.000 1.080 133 V CA 0.856 63.060 62.300 -0.159 0.000 1.102 133 V CB -0.394 31.342 31.823 -0.145 0.000 0.705 133 V HN 0.186 nan 8.190 nan 0.000 0.475 134 A N -0.236 122.519 122.820 -0.109 0.000 2.316 134 A HA 0.282 4.603 4.320 0.001 0.000 0.284 134 A C 1.320 178.881 177.584 -0.037 0.000 1.115 134 A CA -0.170 51.786 52.037 -0.135 0.000 0.812 134 A CB 0.432 19.258 19.000 -0.289 0.000 1.064 134 A HN 0.382 nan 8.150 nan 0.000 0.489 135 E N 0.454 120.599 120.200 -0.090 0.000 2.209 135 E HA -0.245 4.105 4.350 0.001 0.000 0.196 135 E C 1.343 178.055 176.600 0.187 0.000 0.993 135 E CA 1.743 58.176 56.400 0.056 0.000 0.819 135 E CB -0.237 29.449 29.700 -0.023 0.000 0.745 135 E HN 0.965 nan 8.360 nan 0.000 0.477 136 H N -2.014 117.128 119.070 0.120 0.000 2.546 136 H HA -0.061 4.495 4.556 0.001 0.000 0.277 136 H C 1.937 177.304 175.328 0.064 0.000 1.004 136 H CA 0.249 56.350 56.048 0.089 0.000 1.231 136 H CB -0.337 29.448 29.762 0.038 0.000 1.382 136 H HN 0.190 nan 8.280 nan 0.000 0.580 137 F N 3.033 123.157 119.950 0.290 0.000 2.134 137 F HA -0.109 4.419 4.527 0.001 0.000 0.299 137 F C 2.674 178.512 175.800 0.064 0.000 1.097 137 F CA 1.383 59.470 58.000 0.145 0.000 1.264 137 F CB -0.408 38.643 39.000 0.084 0.000 1.001 137 F HN 0.241 nan 8.300 nan 0.000 0.479 138 A N 0.067 122.956 122.820 0.116 0.000 1.933 138 A HA -0.078 4.243 4.320 0.001 0.000 0.218 138 A C 2.451 179.914 177.584 -0.202 0.000 1.175 138 A CA 1.715 53.698 52.037 -0.090 0.000 0.628 138 A CB -1.762 17.078 19.000 -0.267 0.000 0.814 138 A HN 0.505 nan 8.150 nan 0.000 0.444 139 G N -0.493 108.228 108.800 -0.132 0.000 2.403 139 G HA2 -0.053 3.907 3.960 0.001 0.000 0.216 139 G HA3 -0.053 3.907 3.960 0.001 0.000 0.216 139 G C 1.514 176.339 174.900 -0.124 0.000 1.154 139 G CA 0.845 45.890 45.100 -0.092 0.000 0.784 139 G HN 0.425 nan 8.290 nan 0.000 0.538 140 L N -0.039 121.070 121.223 -0.191 0.000 2.141 140 L HA 0.022 4.363 4.340 0.001 0.000 0.209 140 L C 2.745 179.445 176.870 -0.283 0.000 1.094 140 L CA 1.305 55.979 54.840 -0.276 0.000 0.763 140 L CB -0.169 41.656 42.059 -0.391 0.000 0.908 140 L HN 0.209 nan 8.230 nan 0.000 0.437 141 K N 0.136 120.354 120.400 -0.302 0.000 2.044 141 K HA -0.088 4.233 4.320 0.001 0.000 0.204 141 K C 1.779 178.338 176.600 -0.067 0.000 1.049 141 K CA 1.240 57.457 56.287 -0.116 0.000 0.945 141 K CB 0.057 32.408 32.500 -0.248 0.000 0.724 141 K HN 0.343 nan 8.250 nan 0.000 0.440 142 N N 0.039 118.676 118.700 -0.105 0.000 2.333 142 N HA -0.045 4.695 4.740 0.001 0.000 0.178 142 N C -0.137 175.330 175.510 -0.071 0.000 1.018 142 N CA 0.669 53.671 53.050 -0.080 0.000 0.882 142 N CB 0.181 38.614 38.487 -0.091 0.000 0.984 142 N HN 0.196 nan 8.380 nan 0.000 0.434 143 N N 0.669 119.326 118.700 -0.071 0.000 2.696 143 N HA 0.135 4.876 4.740 0.001 0.000 0.308 143 N C -2.133 173.357 175.510 -0.034 0.000 1.915 143 N CA -0.994 52.029 53.050 -0.044 0.000 0.906 143 N CB 1.499 39.972 38.487 -0.022 0.000 1.284 143 N HN 0.157 nan 8.380 nan 0.000 0.488 144 P HA -0.191 nan 4.420 nan 0.000 0.221 144 P C 0.118 177.524 177.300 0.176 0.000 1.145 144 P CA 1.419 64.513 63.100 -0.010 0.000 0.795 144 P CB 0.171 31.841 31.700 -0.050 0.000 0.775 145 H N -1.788 117.255 119.070 -0.044 0.000 2.505 145 H HA 0.207 4.763 4.556 0.001 0.000 0.286 145 H C 0.265 175.588 175.328 -0.009 0.000 1.072 145 H CA -0.416 55.618 56.048 -0.024 0.000 1.141 145 H CB 0.261 30.015 29.762 -0.013 0.000 1.550 145 H HN 0.011 nan 8.280 nan 0.000 0.547 146 N N 1.488 120.246 118.700 0.097 0.000 2.841 146 N HA 0.164 4.904 4.740 0.001 0.000 0.257 146 N C -1.680 173.854 175.510 0.040 0.000 1.396 146 N CA -0.159 52.926 53.050 0.059 0.000 0.823 146 N CB 0.591 39.105 38.487 0.044 0.000 1.162 146 N HN -0.070 nan 8.380 nan 0.000 0.503 147 V N 0.923 120.861 119.914 0.041 0.000 2.932 147 V HA 0.466 4.587 4.120 0.001 0.000 0.307 147 V C -0.578 175.546 176.094 0.051 0.000 1.147 147 V CA -0.888 61.432 62.300 0.032 0.000 0.951 147 V CB 2.394 34.222 31.823 0.009 0.000 1.031 147 V HN 0.428 nan 8.190 nan 0.000 0.426 148 E N 2.127 122.356 120.200 0.049 0.000 2.234 148 E HA 0.766 5.117 4.350 0.001 0.000 0.266 148 E C -1.587 175.045 176.600 0.053 0.000 0.877 148 E CA -0.370 56.067 56.400 0.062 0.000 0.758 148 E CB 2.306 32.035 29.700 0.048 0.000 1.170 148 E HN 0.441 nan 8.360 nan 0.000 0.415 152 L N 3.740 124.785 121.223 -0.298 0.000 2.333 152 L HA 0.535 4.876 4.340 0.001 0.000 0.280 152 L C 0.041 177.001 176.870 0.150 0.000 1.004 152 L CA -0.319 54.537 54.840 0.026 0.000 0.820 152 L CB 1.550 43.614 42.059 0.007 0.000 1.247 152 L HN 0.620 nan 8.230 nan 0.000 0.416 153 E N 2.877 123.361 120.200 0.474 0.000 2.414 153 E HA -0.009 4.342 4.350 0.001 0.000 0.263 153 E C -0.715 176.062 176.600 0.295 0.000 1.000 153 E CA -0.424 56.297 56.400 0.535 0.000 0.914 153 E CB 0.556 30.552 29.700 0.492 0.000 0.948 153 E HN 0.565 nan 8.360 nan 0.000 0.444 154 D N 3.442 124.001 120.400 0.265 0.000 2.488 154 D HA -0.088 4.552 4.640 0.001 0.000 0.238 154 D C 0.822 177.187 176.300 0.108 0.000 1.138 154 D CA 0.430 54.520 54.000 0.150 0.000 0.873 154 D CB 0.911 41.776 40.800 0.108 0.000 1.183 154 D HN 0.597 nan 8.370 nan 0.000 0.458 155 E N 0.945 121.190 120.200 0.076 0.000 2.110 155 E HA -0.199 4.151 4.350 0.001 0.000 0.193 155 E C 1.426 178.056 176.600 0.049 0.000 0.988 155 E CA 1.099 57.534 56.400 0.059 0.000 0.804 155 E CB 0.192 29.919 29.700 0.045 0.000 0.745 155 E HN 0.453 nan 8.360 nan 0.000 0.458 156 S N -0.393 115.333 115.700 0.043 0.000 2.555 156 S HA -0.007 4.464 4.470 0.001 0.000 0.230 156 S C 1.511 176.128 174.600 0.029 0.000 0.978 156 S CA 0.436 58.654 58.200 0.031 0.000 0.934 156 S CB 0.106 63.320 63.200 0.023 0.000 0.766 156 S HN 0.158 nan 8.310 nan 0.000 0.533 157 K N 0.668 121.092 120.400 0.041 0.000 2.367 157 K HA 0.420 4.740 4.320 0.001 0.000 0.195 157 K C 0.841 177.461 176.600 0.033 0.000 1.060 157 K CA 0.326 56.633 56.287 0.033 0.000 1.022 157 K CB 0.367 32.893 32.500 0.044 0.000 0.894 157 K HN 0.423 nan 8.250 nan 0.000 0.540 158 A N 1.727 124.576 122.820 0.047 0.000 2.406 158 A HA 0.054 4.375 4.320 0.001 0.000 0.243 158 A C 0.952 178.540 177.584 0.007 0.000 1.082 158 A CA -0.076 51.981 52.037 0.034 0.000 0.786 158 A CB 0.415 19.443 19.000 0.047 0.000 1.029 158 A HN -0.016 nan 8.150 nan 0.000 0.495 159 K N 0.168 120.556 120.400 -0.019 0.000 2.057 159 K HA -0.066 4.254 4.320 0.001 0.000 0.207 159 K C 0.905 177.532 176.600 0.044 0.000 1.049 159 K CA 1.739 58.019 56.287 -0.011 0.000 0.931 159 K CB -0.521 31.953 32.500 -0.043 0.000 0.714 159 K HN 0.977 nan 8.250 nan 0.000 0.440 160 S N -3.317 112.406 115.700 0.037 0.000 2.661 160 S HA 0.532 5.003 4.470 0.001 0.000 0.268 160 S C 0.523 175.156 174.600 0.056 0.000 1.162 160 S CA -0.215 58.023 58.200 0.064 0.000 0.817 160 S CB 1.120 64.382 63.200 0.103 0.000 1.141 160 S HN 0.004 nan 8.310 nan 0.000 0.477 161 A N 0.742 123.598 122.820 0.060 0.000 2.019 161 A HA 0.114 4.434 4.320 0.001 0.000 0.219 161 A C 1.897 179.518 177.584 0.061 0.000 1.164 161 A CA 1.467 53.536 52.037 0.053 0.000 0.644 161 A CB -1.184 17.844 19.000 0.046 0.000 0.805 161 A HN 1.334 nan 8.150 nan 0.000 0.449 162 I N -4.002 116.620 120.570 0.087 0.000 3.793 162 I HA 0.349 4.519 4.170 0.001 0.000 0.315 162 I C 0.416 176.609 176.117 0.127 0.000 1.275 162 I CA 0.146 61.515 61.300 0.115 0.000 1.214 162 I CB 0.415 38.505 38.000 0.149 0.000 1.018 162 I HN 0.103 nan 8.210 nan 0.000 0.439 163 L N 2.543 123.795 121.223 0.050 0.000 2.594 163 L HA 0.500 4.841 4.340 0.001 0.000 0.245 163 L C -0.518 176.312 176.870 -0.066 0.000 1.460 163 L CA -0.409 54.382 54.840 -0.082 0.000 0.865 163 L CB 0.343 42.194 42.059 -0.346 0.000 1.131 163 L HN 0.089 nan 8.230 nan 0.000 0.506 164 R N 2.208 122.701 120.500 -0.012 0.000 2.254 164 R HA 0.395 4.735 4.340 0.001 0.000 0.318 164 R C -0.145 176.160 176.300 0.008 0.000 1.031 164 R CA -0.615 55.504 56.100 0.031 0.000 0.905 164 R CB 1.202 31.544 30.300 0.070 0.000 1.050 164 R HN 0.338 nan 8.270 nan 0.000 0.456 165 K N 3.839 124.244 120.400 0.008 0.000 2.436 165 K HA 0.048 4.369 4.320 0.001 0.000 0.275 165 K C 0.303 176.937 176.600 0.057 0.000 0.999 165 K CA 0.379 56.592 56.287 -0.123 0.000 0.980 165 K CB 0.567 32.913 32.500 -0.257 0.000 0.919 165 K HN 0.620 nan 8.250 nan 0.000 0.484 166 R N 1.606 122.070 120.500 -0.059 0.000 2.668 166 R HA 0.481 4.821 4.340 0.001 0.000 0.272 166 R C -1.990 174.431 176.300 0.201 0.000 1.019 166 R CA -1.007 55.197 56.100 0.174 0.000 0.894 166 R CB 0.888 31.242 30.300 0.089 0.000 1.228 166 R HN 0.414 nan 8.270 nan 0.000 0.460 167 L N 2.060 123.503 121.223 0.367 0.000 2.404 167 L HA 0.570 4.911 4.340 0.001 0.000 0.272 167 L C -1.226 175.667 176.870 0.038 0.000 0.980 167 L CA -0.407 54.556 54.840 0.206 0.000 0.836 167 L CB 1.773 43.971 42.059 0.231 0.000 1.238 167 L HN 0.722 nan 8.230 nan 0.000 0.408 168 R N 4.388 124.771 120.500 -0.195 0.000 2.599 168 R HA 0.654 4.995 4.340 0.001 0.000 0.295 168 R C -1.713 174.356 176.300 -0.386 0.000 0.963 168 R CA -0.594 55.404 56.100 -0.170 0.000 0.883 168 R CB 2.035 32.295 30.300 -0.066 0.000 1.171 168 R HN 0.499 nan 8.270 nan 0.000 0.450 169 Y N 1.077 121.307 120.300 -0.116 0.000 2.406 169 Y HA 0.305 4.855 4.550 0.001 0.000 0.340 169 Y C -0.139 175.748 175.900 -0.021 0.000 0.975 169 Y CA -1.254 56.764 58.100 -0.136 0.000 1.056 169 Y CB 1.562 39.771 38.460 -0.419 0.000 1.210 169 Y HN 0.106 nan 8.280 nan 0.000 0.448 170 K N 2.553 123.059 120.400 0.177 0.000 2.368 170 K HA 0.376 4.696 4.320 0.001 0.000 0.282 170 K C -0.497 176.206 176.600 0.171 0.000 1.035 170 K CA 0.025 56.389 56.287 0.128 0.000 0.973 170 K CB 0.735 33.287 32.500 0.087 0.000 0.957 170 K HN 0.676 nan 8.250 nan 0.000 0.474 171 T N 2.533 117.167 114.554 0.133 0.000 2.893 171 T HA 0.332 4.682 4.350 0.001 0.000 0.293 171 T C -0.428 174.268 174.700 -0.006 0.000 1.027 171 T CA -0.892 61.284 62.100 0.127 0.000 0.988 171 T CB 1.300 70.293 68.868 0.209 0.000 1.043 171 T HN 0.274 nan 8.240 nan 0.000 0.461 172 N N 2.275 120.909 118.700 -0.109 0.000 2.430 172 N HA 0.598 5.338 4.740 0.001 0.000 0.292 172 N C -0.141 175.275 175.510 -0.156 0.000 1.051 172 N CA -0.433 52.451 53.050 -0.278 0.000 0.917 172 N CB 1.694 39.807 38.487 -0.623 0.000 1.164 172 N HN 0.801 nan 8.380 nan 0.000 0.484 173 T N -1.190 113.329 114.554 -0.059 0.000 2.932 173 T HA 0.859 5.209 4.350 0.001 0.000 0.289 173 T C -0.285 174.355 174.700 -0.099 0.000 1.039 173 T CA -1.001 61.029 62.100 -0.115 0.000 1.024 173 T CB 1.861 70.616 68.868 -0.187 0.000 1.090 173 T HN 0.646 nan 8.240 nan 0.000 0.496 174 R N 0.476 120.873 120.500 -0.172 0.000 2.629 174 R HA 0.559 4.899 4.340 0.001 0.000 0.266 174 R C -1.761 174.447 176.300 -0.153 0.000 1.051 174 R CA -0.995 55.035 56.100 -0.117 0.000 0.895 174 R CB 0.763 31.076 30.300 0.021 0.000 1.246 174 R HN 0.482 nan 8.270 nan 0.000 0.459 175 F N 1.949 121.944 119.950 0.076 0.000 2.429 175 F HA 0.348 4.876 4.527 0.001 0.000 0.348 175 F C 0.596 176.500 175.800 0.173 0.000 1.109 175 F CA -0.492 57.587 58.000 0.132 0.000 1.232 175 F CB 0.827 39.895 39.000 0.113 0.000 1.157 175 F HN 0.245 nan 8.300 nan 0.000 0.564 176 I N 3.171 123.993 120.570 0.419 0.000 2.354 176 I HA 0.238 4.408 4.170 0.001 0.000 0.292 176 I C 0.210 176.543 176.117 0.361 0.000 0.989 176 I CA -0.950 60.558 61.300 0.347 0.000 1.188 176 I CB 1.038 39.236 38.000 0.329 0.000 1.342 176 I HN 0.498 nan 8.210 nan 0.000 0.457 177 E N 5.173 125.521 120.200 0.247 0.000 2.374 177 E HA 0.281 4.631 4.350 0.001 0.000 0.260 177 E C 0.076 176.732 176.600 0.093 0.000 1.101 177 E CA -0.558 55.935 56.400 0.155 0.000 0.907 177 E CB 0.918 30.673 29.700 0.092 0.000 1.014 177 E HN 0.348 nan 8.360 nan 0.000 0.427 178 R N -0.199 120.231 120.500 -0.116 0.000 2.694 178 R HA 0.423 4.763 4.340 0.001 0.000 0.268 178 R C 0.670 176.894 176.300 -0.126 0.000 1.061 178 R CA 0.826 56.694 56.100 -0.386 0.000 1.133 178 R CB 0.427 30.356 30.300 -0.618 0.000 1.020 178 R HN 0.724 nan 8.270 nan 0.000 0.475 179 G N -0.489 108.275 108.800 -0.060 0.000 2.334 179 G HA2 0.161 4.121 3.960 0.001 0.000 0.249 179 G HA3 0.161 4.121 3.960 0.001 0.000 0.249 179 G C -0.016 174.937 174.900 0.090 0.000 1.327 179 G CA -0.221 44.889 45.100 0.016 0.000 0.979 179 G HN 0.556 nan 8.290 nan 0.000 0.471 180 A N -0.414 122.449 122.820 0.071 0.000 1.877 180 A HA 0.047 4.368 4.320 0.001 0.000 0.216 180 A C 2.021 179.656 177.584 0.086 0.000 1.186 180 A CA 2.589 54.669 52.037 0.071 0.000 0.620 180 A CB -0.692 18.337 19.000 0.049 0.000 0.822 180 A HN 0.837 nan 8.150 nan 0.000 0.443 181 E N -1.402 118.855 120.200 0.095 0.000 2.077 181 E HA -0.195 4.156 4.350 0.001 0.000 0.193 181 E C 1.798 178.419 176.600 0.034 0.000 0.989 181 E CA 1.211 57.656 56.400 0.075 0.000 0.800 181 E CB -0.251 29.513 29.700 0.107 0.000 0.746 181 E HN 0.626 nan 8.360 nan 0.000 0.452 182 F N 1.829 121.745 119.950 -0.058 0.000 2.102 182 F HA -0.225 4.303 4.527 0.001 0.000 0.298 182 F C 1.823 177.595 175.800 -0.046 0.000 1.105 182 F CA 1.913 59.867 58.000 -0.076 0.000 1.239 182 F CB -0.022 38.970 39.000 -0.014 0.000 0.991 182 F HN 0.019 nan 8.300 nan 0.000 0.474 183 D N 0.292 120.867 120.400 0.291 0.000 2.178 183 D HA -0.178 4.462 4.640 0.001 0.000 0.202 183 D C 2.106 178.444 176.300 0.064 0.000 0.974 183 D CA 1.089 55.202 54.000 0.188 0.000 0.841 183 D CB -0.366 40.522 40.800 0.146 0.000 0.953 183 D HN 0.330 nan 8.370 nan 0.000 0.478 184 K N 0.703 121.117 120.400 0.024 0.000 2.026 184 K HA -0.109 4.211 4.320 0.001 0.000 0.208 184 K C 1.998 178.571 176.600 -0.045 0.000 1.048 184 K CA 1.367 57.654 56.287 0.000 0.000 0.929 184 K CB -0.013 32.491 32.500 0.006 0.000 0.713 184 K HN 0.021 nan 8.250 nan 0.000 0.439 185 A N 0.133 122.860 122.820 -0.156 0.000 1.898 185 A HA -0.115 4.205 4.320 0.001 0.000 0.216 185 A C 2.039 179.486 177.584 -0.227 0.000 1.181 185 A CA 1.157 53.045 52.037 -0.250 0.000 0.620 185 A CB -0.771 17.840 19.000 -0.649 0.000 0.819 185 A HN 0.436 nan 8.150 nan 0.000 0.442 186 F N 0.667 120.381 119.950 -0.393 0.000 2.146 186 F HA -0.158 4.369 4.527 0.001 0.000 0.298 186 F C 1.963 177.708 175.800 -0.092 0.000 1.096 186 F CA 1.756 59.553 58.000 -0.339 0.000 1.275 186 F CB 0.049 38.754 39.000 -0.491 0.000 1.008 186 F HN 0.217 nan 8.300 nan 0.000 0.480 187 D N -0.814 119.679 120.400 0.155 0.000 2.117 187 D HA -0.191 4.449 4.640 0.001 0.000 0.197 187 D C 2.402 178.743 176.300 0.068 0.000 0.987 187 D CA 1.465 55.535 54.000 0.118 0.000 0.829 187 D CB -0.626 40.218 40.800 0.074 0.000 0.961 187 D HN 0.209 nan 8.370 nan 0.000 0.460 188 S N -0.632 115.090 115.700 0.038 0.000 2.382 188 S HA -0.171 4.300 4.470 0.001 0.000 0.228 188 S C 1.825 176.450 174.600 0.042 0.000 1.027 188 S CA 0.592 58.809 58.200 0.027 0.000 0.991 188 S CB -0.398 62.814 63.200 0.019 0.000 0.823 188 S HN 0.218 nan 8.310 nan 0.000 0.469 189 F N 1.793 121.652 119.950 -0.152 0.000 2.146 189 F HA 0.070 4.597 4.527 0.001 0.000 0.298 189 F C 1.827 177.544 175.800 -0.137 0.000 1.096 189 F CA 1.366 59.248 58.000 -0.196 0.000 1.275 189 F CB -0.340 38.401 39.000 -0.432 0.000 1.008 189 F HN 0.213 nan 8.300 nan 0.000 0.480 190 I N 0.051 120.635 120.570 0.024 0.000 2.226 190 I HA -0.258 3.912 4.170 0.001 0.000 0.245 190 I C 2.376 178.447 176.117 -0.077 0.000 1.100 190 I CA 1.634 62.923 61.300 -0.019 0.000 1.374 190 I CB -0.472 37.595 38.000 0.111 0.000 1.057 190 I HN 0.140 nan 8.210 nan 0.000 0.413 191 E N 1.555 121.730 120.200 -0.041 0.000 2.051 191 E HA -0.271 4.079 4.350 0.001 0.000 0.192 191 E C 2.111 178.661 176.600 -0.083 0.000 0.991 191 E CA 1.666 58.039 56.400 -0.045 0.000 0.799 191 E CB -0.133 29.556 29.700 -0.019 0.000 0.748 191 E HN 0.253 nan 8.360 nan 0.000 0.449 192 K N -0.753 119.578 120.400 -0.115 0.000 2.057 192 K HA -0.094 4.226 4.320 0.001 0.000 0.206 192 K C 2.012 178.495 176.600 -0.195 0.000 1.050 192 K CA 1.794 58.001 56.287 -0.133 0.000 0.935 192 K CB -0.248 32.185 32.500 -0.113 0.000 0.715 192 K HN 0.360 nan 8.250 nan 0.000 0.439 193 T N -3.670 110.683 114.554 -0.335 0.000 3.043 193 T HA 0.165 4.515 4.350 0.001 0.000 0.263 193 T C 1.420 175.997 174.700 -0.205 0.000 1.094 193 T CA 0.893 62.786 62.100 -0.345 0.000 1.127 193 T CB 0.334 68.827 68.868 -0.624 0.000 0.905 193 T HN 0.435 nan 8.240 nan 0.000 0.490 194 G N 0.675 109.380 108.800 -0.159 0.000 2.232 194 G HA2 0.069 4.030 3.960 0.001 0.000 0.226 194 G HA3 0.069 4.030 3.960 0.001 0.000 0.226 194 G C 1.231 176.089 174.900 -0.070 0.000 0.996 194 G CA 0.368 45.413 45.100 -0.091 0.000 0.626 194 G HN 1.702 nan 8.290 nan 0.000 0.509 195 G N -0.317 108.424 108.800 -0.099 0.000 2.168 195 G HA2 0.182 4.143 3.960 0.001 0.000 0.263 195 G HA3 0.182 4.143 3.960 0.001 0.000 0.263 195 G C 0.869 175.776 174.900 0.012 0.000 0.977 195 G CA 1.373 46.458 45.100 -0.026 0.000 0.659 195 G HN 2.320 nan 8.290 nan 0.000 0.533 196 A N -1.179 121.638 122.820 -0.006 0.000 2.242 196 A HA 0.906 5.226 4.320 0.001 0.000 0.304 196 A C 1.871 179.477 177.584 0.035 0.000 1.100 196 A CA 0.959 53.005 52.037 0.016 0.000 0.860 196 A CB 0.610 19.612 19.000 0.004 0.000 1.168 196 A HN 2.213 nan 8.150 nan 0.000 0.503 197 G N -1.975 106.851 108.800 0.043 0.000 2.141 197 G HA2 0.242 4.202 3.960 0.001 0.000 0.242 197 G HA3 0.242 4.202 3.960 0.001 0.000 0.242 197 G C 1.461 176.407 174.900 0.077 0.000 0.982 197 G CA 1.048 46.182 45.100 0.057 0.000 0.662 197 G HN 2.719 nan 8.290 nan 0.000 0.527 198 G N -0.939 107.907 108.800 0.076 0.000 2.231 198 G HA2 -0.198 3.762 3.960 0.001 0.000 0.206 198 G HA3 -0.198 3.762 3.960 0.001 0.000 0.206 198 G C 1.302 176.261 174.900 0.099 0.000 0.996 198 G CA 0.466 45.614 45.100 0.079 0.000 0.645 198 G HN 1.044 nan 8.290 nan 0.000 0.498 199 I N 0.892 121.546 120.570 0.140 0.000 2.194 199 I HA -0.204 3.967 4.170 0.001 0.000 0.246 199 I C 2.788 179.044 176.117 0.232 0.000 1.093 199 I CA 2.082 63.515 61.300 0.223 0.000 1.355 199 I CB -0.269 37.889 38.000 0.264 0.000 1.046 199 I HN 0.200 nan 8.210 nan 0.000 0.413 200 K N -0.079 120.407 120.400 0.144 0.000 2.097 200 K HA -0.095 4.225 4.320 0.001 0.000 0.205 200 K C 2.104 178.714 176.600 0.016 0.000 1.050 200 K CA 1.610 57.946 56.287 0.083 0.000 0.938 200 K CB -0.237 32.295 32.500 0.054 0.000 0.718 200 K HN 0.285 nan 8.250 nan 0.000 0.442 201 T N 2.174 116.741 114.554 0.021 0.000 2.737 201 T HA -0.091 4.259 4.350 0.001 0.000 0.265 201 T C 1.896 176.564 174.700 -0.053 0.000 1.038 201 T CA 1.431 63.526 62.100 -0.008 0.000 1.144 201 T CB -0.230 68.644 68.868 0.010 0.000 0.866 201 T HN 0.380 nan 8.240 nan 0.000 0.434 202 I N 0.023 120.544 120.570 -0.082 0.000 2.756 202 I HA 0.042 4.212 4.170 0.001 0.000 0.262 202 I C 2.470 178.518 176.117 -0.115 0.000 1.225 202 I CA 1.108 62.236 61.300 -0.287 0.000 1.472 202 I CB -0.385 37.255 38.000 -0.601 0.000 1.094 202 I HN 0.041 nan 8.210 nan 0.000 0.454 203 R N 2.050 122.488 120.500 -0.103 0.000 2.096 203 R HA 0.002 4.342 4.340 0.001 0.000 0.235 203 R C 1.349 177.540 176.300 -0.181 0.000 1.127 203 R CA 1.110 56.960 56.100 -0.417 0.000 0.968 203 R CB -0.088 29.694 30.300 -0.864 0.000 0.861 203 R HN 0.570 nan 8.270 nan 0.000 0.440 207 D N -0.230 120.156 120.400 -0.022 0.000 2.355 207 D HA -0.005 4.636 4.640 0.001 0.000 0.218 207 D C 0.340 176.511 176.300 -0.214 0.000 1.004 207 D CA 0.128 54.052 54.000 -0.127 0.000 0.880 207 D CB -0.063 40.659 40.800 -0.129 0.000 0.911 207 D HN 0.035 nan 8.370 nan 0.000 0.528 208 F N 1.164 120.955 119.950 -0.265 0.000 2.385 208 F HA 0.327 4.855 4.527 0.000 0.000 0.336 208 F C 0.985 176.521 175.800 -0.441 0.000 1.100 208 F CA -0.464 57.313 58.000 -0.371 0.000 1.116 208 F CB 1.182 39.835 39.000 -0.578 0.000 1.166 208 F HN -0.148 nan 8.300 nan 0.000 0.511 209 H N 3.153 122.231 119.070 0.013 0.000 2.717 209 H HA 0.315 4.871 4.556 0.001 0.000 0.366 209 H C -1.246 174.316 175.328 0.390 0.000 1.132 209 H CA -1.006 55.241 56.048 0.331 0.000 1.180 209 H CB 2.632 32.727 29.762 0.555 0.000 1.678 209 H HN 0.404 nan 8.280 nan 0.000 0.537 210 L N 3.732 125.388 121.223 0.722 0.000 2.305 210 L HA 0.358 4.699 4.340 0.001 0.000 0.281 210 L C -0.727 176.386 176.870 0.405 0.000 1.085 210 L CA -0.023 55.143 54.840 0.543 0.000 0.813 210 L CB 0.075 42.329 42.059 0.324 0.000 1.157 210 L HN 0.458 nan 8.230 nan 0.000 0.436 211 I N 5.367 126.094 120.570 0.262 0.000 2.447 211 I HA 0.489 4.659 4.170 0.001 0.000 0.287 211 I C 0.015 176.214 176.117 0.136 0.000 1.023 211 I CA -0.796 60.549 61.300 0.075 0.000 1.083 211 I CB 1.796 39.685 38.000 -0.185 0.000 1.245 211 I HN 0.763 nan 8.210 nan 0.000 0.434 212 A N 7.621 130.510 122.820 0.116 0.000 2.388 212 A HA 0.664 4.985 4.320 0.001 0.000 0.257 212 A C -0.443 177.018 177.584 -0.206 0.000 1.095 212 A CA -0.202 51.793 52.037 -0.071 0.000 0.791 212 A CB 0.330 19.272 19.000 -0.097 0.000 1.029 212 A HN 0.707 nan 8.150 nan 0.000 0.489 213 L N 2.501 123.520 121.223 -0.339 0.000 2.287 213 L HA 0.363 4.704 4.340 0.001 0.000 0.287 213 L C -0.938 175.612 176.870 -0.532 0.000 1.022 213 L CA -0.633 53.990 54.840 -0.362 0.000 0.814 213 L CB 1.452 43.284 42.059 -0.379 0.000 1.217 213 L HN 0.556 nan 8.230 nan 0.000 0.420 214 D N 3.831 124.017 120.400 -0.356 0.000 2.460 214 D HA 0.306 4.947 4.640 0.001 0.000 0.232 214 D C -0.345 175.855 176.300 -0.166 0.000 1.079 214 D CA -0.252 53.561 54.000 -0.312 0.000 0.864 214 D CB 0.998 41.675 40.800 -0.205 0.000 1.048 214 D HN 0.031 nan 8.370 nan 0.000 0.523 215 F N 1.713 121.558 119.950 -0.174 0.000 2.484 215 F HA 0.197 4.724 4.527 0.001 0.000 0.360 215 F C 1.545 177.298 175.800 -0.079 0.000 1.101 215 F CA -0.144 57.736 58.000 -0.199 0.000 1.251 215 F CB 0.666 39.319 39.000 -0.579 0.000 1.132 215 F HN 0.043 nan 8.300 nan 0.000 0.570 216 K N 0.829 121.366 120.400 0.228 0.000 3.705 216 K HA 0.295 4.615 4.320 0.001 0.000 0.259 216 K C -0.409 176.319 176.600 0.214 0.000 0.995 216 K CA -0.722 55.657 56.287 0.153 0.000 1.722 216 K CB 0.025 32.579 32.500 0.089 0.000 3.149 216 K HN 0.334 nan 8.250 nan 0.000 0.897 217 E N 0.353 120.646 120.200 0.156 0.000 2.414 217 E HA 0.269 4.619 4.350 0.001 0.000 0.263 217 E C -0.185 176.506 176.600 0.152 0.000 1.000 217 E CA 0.246 56.726 56.400 0.134 0.000 0.914 217 E CB 0.846 30.590 29.700 0.075 0.000 0.948 217 E HN 0.531 nan 8.360 nan 0.000 0.444 218 G N 1.126 109.971 108.800 0.075 0.000 2.605 218 G HA2 0.644 4.604 3.960 0.001 0.000 0.296 218 G HA3 0.644 4.604 3.960 0.001 0.000 0.296 218 G C -1.235 173.571 174.900 -0.157 0.000 1.304 218 G CA -0.874 44.107 45.100 -0.198 0.000 0.941 218 G HN 0.304 nan 8.290 nan 0.000 0.475 219 R N -0.264 120.105 120.500 -0.218 0.000 2.538 219 R HA 0.625 4.966 4.340 0.001 0.000 0.292 219 R C -2.352 173.941 176.300 -0.012 0.000 1.008 219 R CA -1.060 55.000 56.100 -0.066 0.000 0.896 219 R CB 1.057 31.324 30.300 -0.054 0.000 1.187 219 R HN 0.359 nan 8.270 nan 0.000 0.440 220 F N 5.244 125.143 119.950 -0.085 0.000 2.467 220 F HA 0.663 5.190 4.527 0.001 0.000 0.336 220 F C -1.390 174.426 175.800 0.026 0.000 1.123 220 F CA -1.071 56.885 58.000 -0.073 0.000 0.964 220 F CB 1.754 40.709 39.000 -0.075 0.000 1.136 220 F HN 0.266 nan 8.300 nan 0.000 0.447 221 V N 7.473 127.064 119.914 -0.539 0.000 2.444 221 V HA 0.313 4.433 4.120 0.001 0.000 0.294 221 V C -0.068 175.530 176.094 -0.827 0.000 1.022 221 V CA -0.704 61.291 62.300 -0.508 0.000 0.850 221 V CB 1.557 33.236 31.823 -0.239 0.000 0.992 221 V HN 0.805 nan 8.190 nan 0.000 0.426 222 K N 2.782 122.747 120.400 -0.726 0.000 2.402 222 K HA 0.666 4.986 4.320 0.001 0.000 0.204 222 K C 0.520 176.922 176.600 -0.330 0.000 1.056 222 K CA 0.193 56.112 56.287 -0.613 0.000 1.069 222 K CB 1.543 33.694 32.500 -0.582 0.000 0.888 222 K HN 0.808 nan 8.250 nan 0.000 0.546 223 G N 0.615 109.254 108.800 -0.269 0.000 2.451 223 G HA2 0.362 4.323 3.960 0.001 0.000 0.292 223 G HA3 0.362 4.323 3.960 0.001 0.000 0.292 223 G C -1.735 173.082 174.900 -0.138 0.000 1.427 223 G CA -1.087 43.849 45.100 -0.274 0.000 0.792 223 G HN 0.002 nan 8.290 nan 0.000 0.498 224 F N 1.308 121.306 119.950 0.080 0.000 2.543 224 F HA 0.440 4.968 4.527 0.001 0.000 0.375 224 F C 1.606 177.533 175.800 0.213 0.000 1.075 224 F CA 0.866 58.957 58.000 0.152 0.000 1.225 224 F CB 0.950 40.062 39.000 0.186 0.000 1.099 224 F HN 1.353 nan 8.300 nan 0.000 0.561 225 G N 2.919 111.913 108.800 0.322 0.000 2.179 225 G HA2 -0.312 3.648 3.960 0.001 0.000 0.257 225 G HA3 -0.312 3.648 3.960 0.001 0.000 0.257 225 G C 0.162 175.140 174.900 0.131 0.000 1.010 225 G CA -0.094 45.094 45.100 0.148 0.000 0.736 225 G HN 0.665 nan 8.290 nan 0.000 0.513 226 Q N -0.470 119.365 119.800 0.058 0.000 3.075 226 Q HA 0.599 4.940 4.340 0.001 0.000 0.318 226 Q C 0.114 175.991 176.000 -0.205 0.000 0.907 226 Q CA 0.219 55.996 55.803 -0.043 0.000 0.882 226 Q CB 1.350 30.109 28.738 0.035 0.000 1.386 226 Q HN 0.722 nan 8.270 nan 0.000 0.408 227 A N 1.085 123.701 122.820 -0.341 0.000 2.337 227 A HA 0.832 5.152 4.320 0.001 0.000 0.329 227 A C -1.402 175.865 177.584 -0.529 0.000 1.146 227 A CA -0.300 51.551 52.037 -0.309 0.000 0.800 227 A CB 0.759 19.637 19.000 -0.203 0.000 1.220 227 A HN 0.428 nan 8.150 nan 0.000 0.472 228 Y N 0.377 120.706 120.300 0.048 0.000 2.492 228 Y HA 0.416 4.967 4.550 0.001 0.000 0.346 228 Y C -0.526 175.403 175.900 0.048 0.000 0.997 228 Y CA -0.936 57.222 58.100 0.097 0.000 1.025 228 Y CB 2.094 40.665 38.460 0.184 0.000 1.263 228 Y HN 0.586 nan 8.280 nan 0.000 0.454 229 D N 2.693 123.196 120.400 0.172 0.000 2.193 229 D HA 0.592 5.232 4.640 0.001 0.000 0.249 229 D C -0.613 175.757 176.300 0.117 0.000 1.034 229 D CA -0.025 54.032 54.000 0.096 0.000 0.902 229 D CB 1.845 42.674 40.800 0.049 0.000 1.182 229 D HN 0.398 nan 8.370 nan 0.000 0.436 230 I N 1.450 122.067 120.570 0.079 0.000 2.582 230 I HA 0.390 4.560 4.170 0.001 0.000 0.292 230 I C -1.172 175.014 176.117 0.115 0.000 1.066 230 I CA -1.008 60.348 61.300 0.093 0.000 1.053 230 I CB 2.353 40.401 38.000 0.080 0.000 1.241 230 I HN 0.006 nan 8.210 nan 0.000 0.421 231 L N 5.487 126.777 121.223 0.112 0.000 2.528 231 L HA 0.758 5.099 4.340 0.001 0.000 0.267 231 L C 0.243 177.172 176.870 0.097 0.000 0.961 231 L CA 0.553 55.459 54.840 0.110 0.000 0.866 231 L CB 1.276 43.383 42.059 0.079 0.000 1.248 231 L HN 0.900 nan 8.230 nan 0.000 0.404 232 G N 4.359 113.223 108.800 0.107 0.000 2.622 232 G HA2 -0.380 3.580 3.960 0.001 0.000 0.307 232 G HA3 -0.380 3.580 3.960 0.001 0.000 0.307 232 G C 0.280 175.227 174.900 0.077 0.000 1.226 232 G CA 0.717 45.864 45.100 0.078 0.000 0.997 232 G HN 1.081 nan 8.290 nan 0.000 0.551 233 D N 0.844 121.276 120.400 0.053 0.000 2.340 233 D HA 0.206 4.847 4.640 0.001 0.000 0.217 233 D C 0.828 177.153 176.300 0.042 0.000 1.081 233 D CA 0.669 54.695 54.000 0.044 0.000 0.842 233 D CB 0.192 41.010 40.800 0.029 0.000 0.934 233 D HN 0.652 nan 8.370 nan 0.000 0.511 234 K N 0.767 121.198 120.400 0.052 0.000 2.183 234 K HA 0.503 4.823 4.320 0.001 0.000 0.274 234 K C -0.836 175.804 176.600 0.067 0.000 1.009 234 K CA -0.602 55.717 56.287 0.054 0.000 0.888 234 K CB 0.935 33.467 32.500 0.053 0.000 1.078 234 K HN -0.036 nan 8.250 nan 0.000 0.459 235 I N 2.641 123.254 120.570 0.071 0.000 2.608 235 I HA 0.524 4.694 4.170 0.001 0.000 0.295 235 I C -0.853 175.356 176.117 0.153 0.000 1.049 235 I CA -1.018 60.343 61.300 0.102 0.000 1.063 235 I CB 2.203 40.235 38.000 0.053 0.000 1.248 235 I HN 0.699 nan 8.210 nan 0.000 0.424 236 A N 4.334 127.283 122.820 0.215 0.000 2.455 236 A HA 0.559 4.879 4.320 0.001 0.000 0.300 236 A C -1.451 176.332 177.584 0.333 0.000 1.040 236 A CA -0.458 51.719 52.037 0.235 0.000 0.697 236 A CB 1.191 20.270 19.000 0.133 0.000 1.265 236 A HN 0.603 nan 8.150 nan 0.000 0.407 237 Y N 2.621 123.042 120.300 0.202 0.000 2.425 237 Y HA 0.323 4.873 4.550 0.001 0.000 0.331 237 Y C 0.810 176.668 175.900 -0.070 0.000 1.157 237 Y CA 0.211 58.316 58.100 0.008 0.000 1.372 237 Y CB 1.081 39.579 38.460 0.063 0.000 1.253 237 Y HN 0.326 nan 8.280 nan 0.000 0.536 238 V N 4.469 123.948 119.914 -0.724 0.000 3.052 238 V HA 0.048 4.169 4.120 0.001 0.000 0.254 238 V C 1.583 177.182 176.094 -0.825 0.000 1.100 238 V CA 1.453 63.387 62.300 -0.610 0.000 1.112 238 V CB -0.253 31.334 31.823 -0.394 0.000 0.738 238 V HN 1.008 nan 8.190 nan 0.000 0.469 239 G N -0.547 107.286 108.800 -1.611 0.000 3.949 239 G HA2 0.060 4.021 3.960 0.001 0.000 0.295 239 G HA3 0.060 4.021 3.960 0.001 0.000 0.295 239 G C 0.513 175.194 174.900 -0.365 0.000 1.286 239 G CA -0.200 44.368 45.100 -0.886 0.000 1.171 239 G HN 0.293 nan 8.290 nan 0.000 0.586 240 D N 0.916 121.188 120.400 -0.214 0.000 2.221 240 D HA -0.081 4.559 4.640 0.001 0.000 0.204 240 D C 1.887 178.202 176.300 0.025 0.000 0.982 240 D CA 0.921 54.969 54.000 0.081 0.000 0.857 240 D CB 0.320 41.157 40.800 0.061 0.000 0.934 240 D HN 0.395 nan 8.370 nan 0.000 0.475 241 K N 0.360 120.728 120.400 -0.053 0.000 2.458 241 K HA 0.283 4.603 4.320 0.001 0.000 0.194 241 K C 1.033 177.613 176.600 -0.033 0.000 1.024 241 K CA 0.115 56.378 56.287 -0.040 0.000 1.108 241 K CB 0.686 33.148 32.500 -0.063 0.000 0.846 241 K HN 0.078 nan 8.250 nan 0.000 0.518 242 G N 2.314 111.084 108.800 -0.050 0.000 2.796 242 G HA2 -0.293 3.668 3.960 0.001 0.000 0.226 242 G HA3 -0.293 3.668 3.960 0.001 0.000 0.226 242 G C -0.523 174.302 174.900 -0.126 0.000 1.381 242 G CA -0.749 44.299 45.100 -0.086 0.000 0.867 242 G HN 0.398 nan 8.290 nan 0.000 0.552 243 N N 1.493 120.108 118.700 -0.140 0.000 2.160 243 N HA 0.001 4.742 4.740 0.001 0.000 0.283 243 N C -0.293 175.136 175.510 -0.135 0.000 1.363 243 N CA -0.031 52.952 53.050 -0.111 0.000 0.848 243 N CB 0.769 39.235 38.487 -0.035 0.000 1.127 243 N HN 0.390 nan 8.380 nan 0.000 0.493 244 P HA 0.016 nan 4.420 nan 0.000 0.257 244 P C -0.121 176.998 177.300 -0.302 0.000 1.241 244 P CA 0.368 63.304 63.100 -0.273 0.000 0.816 244 P CB 0.274 31.775 31.700 -0.333 0.000 1.150 245 H N 1.151 120.143 119.070 -0.129 0.000 2.660 245 H HA 0.117 4.673 4.556 0.001 0.000 0.374 245 H C 1.092 176.285 175.328 -0.226 0.000 1.291 245 H CA 0.312 56.239 56.048 -0.201 0.000 1.437 245 H CB 0.023 29.686 29.762 -0.164 0.000 1.509 245 H HN 0.046 nan 8.280 nan 0.000 0.614 246 N N 0.384 118.943 118.700 -0.235 0.000 2.725 246 N HA -0.228 4.512 4.740 0.001 0.000 0.249 246 N C -0.528 174.930 175.510 -0.086 0.000 1.103 246 N CA 0.965 53.874 53.050 -0.235 0.000 0.707 246 N CB -1.282 37.183 38.487 -0.036 0.000 1.043 246 N HN 0.605 nan 8.380 nan 0.000 0.553 247 F N -3.214 116.750 119.950 0.022 0.000 3.090 247 F HA -0.295 4.233 4.527 0.001 0.000 0.282 247 F C 1.364 177.162 175.800 -0.004 0.000 0.923 247 F CA 0.549 58.550 58.000 0.002 0.000 0.977 247 F CB -2.231 36.772 39.000 0.005 0.000 0.954 247 F HN 0.311 nan 8.300 nan 0.000 0.695 248 A N 0.000 122.868 122.820 0.079 0.000 2.254 248 A HA 0.000 4.320 4.320 0.001 0.000 0.244 248 A CA 0.000 52.070 52.037 0.056 0.000 0.836 248 A CB 0.000 19.006 19.000 0.010 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486