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_F DATA FIRST_RESID 2 DATA SEQUENCE LNRIIEHXNA HHVEDXKGLL KKFGQVHHAE NVAFKSVDSQ GIVIGYNNNQ DATA SEQUENCE TLRIEFNHEV KDPKDYKNAT IELCQSVEKT HDLKGVEEEV KAFKEGFDSV DATA SEQUENCE CLATLHPNGH VVCSYAPLXS DGKQYYIYVS EVAEHFAGLK NNPHNVEVXF DATA SEQUENCE LEDESKAKSA ILRKRLRYKT NTRFIERGAE FDKAFDSFIE KTGGAGGIKT DATA SEQUENCE IRAXQDFHLI ALDFKEGRFV KGFGQAYDIL GDKIAYVGDK GNPHNFAH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.941 176.870 0.118 0.000 1.165 2 L CA 0.000 54.920 54.840 0.134 0.000 0.813 2 L CB 0.000 42.144 42.059 0.142 0.000 0.961 3 N N 0.141 118.894 118.700 0.088 0.000 2.094 3 N HA -0.288 4.453 4.740 0.001 0.000 0.191 3 N C 1.952 177.502 175.510 0.067 0.000 1.023 3 N CA 1.778 54.874 53.050 0.076 0.000 0.857 3 N CB 0.008 38.528 38.487 0.056 0.000 1.013 3 N HN 0.331 nan 8.380 nan 0.000 0.426 4 R N 0.693 121.226 120.500 0.056 0.000 2.091 4 R HA -0.111 4.230 4.340 0.001 0.000 0.238 4 R C 2.191 178.520 176.300 0.048 0.000 1.136 4 R CA 1.339 57.469 56.100 0.049 0.000 0.959 4 R CB -0.200 30.119 30.300 0.033 0.000 0.856 4 R HN 0.320 nan 8.270 nan 0.000 0.437 5 I N 0.465 121.055 120.570 0.033 0.000 2.252 5 I HA -0.274 3.896 4.170 0.001 0.000 0.245 5 I C 2.262 178.316 176.117 -0.106 0.000 1.102 5 I CA 1.150 62.428 61.300 -0.038 0.000 1.385 5 I CB -0.198 37.789 38.000 -0.021 0.000 1.064 5 I HN 0.221 nan 8.210 nan 0.000 0.414 6 I N 0.540 121.119 120.570 0.015 0.000 2.208 6 I HA -0.269 3.902 4.170 0.001 0.000 0.245 6 I C 2.557 178.703 176.117 0.048 0.000 1.097 6 I CA 1.314 62.671 61.300 0.096 0.000 1.363 6 I CB -0.479 37.640 38.000 0.199 0.000 1.051 6 I HN 0.280 nan 8.210 nan 0.000 0.413 7 E N -0.104 120.123 120.200 0.044 0.000 2.047 7 E HA -0.185 4.166 4.350 0.001 0.000 0.191 7 E C 1.069 177.656 176.600 -0.021 0.000 0.987 7 E CA 0.828 57.237 56.400 0.016 0.000 0.799 7 E CB -0.591 29.126 29.700 0.030 0.000 0.752 7 E HN 0.551 nan 8.360 nan 0.000 0.449 11 A N 0.003 122.648 122.820 -0.292 0.000 1.997 11 A HA 0.101 4.422 4.320 0.001 0.000 0.212 11 A C 0.948 178.141 177.584 -0.653 0.000 1.178 11 A CA 1.064 52.784 52.037 -0.528 0.000 0.698 11 A CB -0.210 18.312 19.000 -0.795 0.000 0.842 11 A HN 0.277 nan 8.150 nan 0.000 0.458 12 H N -2.306 116.606 119.070 -0.263 0.000 3.058 12 H HA 0.243 4.800 4.556 0.001 0.000 0.266 12 H C -0.176 174.782 175.328 -0.617 0.000 1.135 12 H CA 0.079 55.864 56.048 -0.438 0.000 1.174 12 H CB 0.358 29.747 29.762 -0.622 0.000 1.581 12 H HN 0.564 nan 8.280 nan 0.000 0.553 13 H N 0.292 119.382 119.070 0.033 0.000 2.777 13 H HA 0.188 4.745 4.556 0.002 0.000 0.244 13 H C 1.478 176.846 175.328 0.068 0.000 1.185 13 H CA 0.038 56.126 56.048 0.066 0.000 0.945 13 H CB 0.843 30.658 29.762 0.087 0.000 1.994 13 H HN 0.008 nan 8.280 nan 0.000 0.638 14 V N 0.449 120.425 119.914 0.103 0.000 2.358 14 V HA -0.178 3.942 4.120 0.001 0.000 0.246 14 V C 2.296 178.441 176.094 0.086 0.000 1.047 14 V CA 1.617 63.972 62.300 0.092 0.000 1.035 14 V CB 0.111 31.963 31.823 0.048 0.000 0.658 14 V HN 0.319 nan 8.190 nan 0.000 0.452 15 E N 0.021 120.263 120.200 0.071 0.000 2.072 15 E HA -0.091 4.260 4.350 0.001 0.000 0.191 15 E C 0.847 177.499 176.600 0.087 0.000 0.985 15 E CA 0.564 57.001 56.400 0.063 0.000 0.801 15 E CB -0.347 29.382 29.700 0.047 0.000 0.750 15 E HN 0.603 nan 8.360 nan 0.000 0.452 19 G N 1.988 110.802 108.800 0.023 0.000 2.422 19 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 19 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 19 G C 1.373 176.286 174.900 0.022 0.000 1.146 19 G CA 0.879 45.992 45.100 0.022 0.000 0.769 19 G HN 0.022 nan 8.290 nan 0.000 0.547 20 L N -0.239 121.033 121.223 0.081 0.000 2.056 20 L HA 0.048 4.389 4.340 0.001 0.000 0.207 20 L C 2.905 179.832 176.870 0.095 0.000 1.078 20 L CA 0.406 55.356 54.840 0.183 0.000 0.749 20 L CB -0.391 41.787 42.059 0.199 0.000 0.901 20 L HN 0.173 nan 8.230 nan 0.000 0.433 21 L N -0.020 121.186 121.223 -0.028 0.000 2.012 21 L HA -0.273 4.067 4.340 0.001 0.000 0.210 21 L C 2.741 179.478 176.870 -0.221 0.000 1.073 21 L CA 1.557 56.304 54.840 -0.155 0.000 0.748 21 L CB -0.432 41.467 42.059 -0.267 0.000 0.891 21 L HN 0.272 nan 8.230 nan 0.000 0.431 22 K N 0.402 120.665 120.400 -0.229 0.000 2.025 22 K HA -0.229 4.092 4.320 0.001 0.000 0.207 22 K C 2.249 178.690 176.600 -0.265 0.000 1.049 22 K CA 1.433 57.511 56.287 -0.349 0.000 0.933 22 K CB 0.046 32.408 32.500 -0.230 0.000 0.714 22 K HN 0.076 nan 8.250 nan 0.000 0.438 23 K N -0.437 119.836 120.400 -0.211 0.000 2.001 23 K HA -0.119 4.201 4.320 0.001 0.000 0.208 23 K C 1.738 178.072 176.600 -0.444 0.000 1.048 23 K CA 1.667 57.745 56.287 -0.348 0.000 0.932 23 K CB -0.095 32.088 32.500 -0.528 0.000 0.715 23 K HN 0.076 nan 8.250 nan 0.000 0.437 24 F N -0.791 119.129 119.950 -0.051 0.000 2.569 24 F HA 0.205 4.732 4.527 0.001 0.000 0.295 24 F C 2.042 177.790 175.800 -0.087 0.000 1.115 24 F CA 0.757 58.723 58.000 -0.057 0.000 1.450 24 F CB 0.332 39.295 39.000 -0.061 0.000 1.107 24 F HN 0.187 nan 8.300 nan 0.000 0.563 25 G N -1.927 106.876 108.800 0.006 0.000 3.062 25 G HA2 0.059 4.020 3.960 0.001 0.000 0.228 25 G HA3 0.059 4.020 3.960 0.001 0.000 0.228 25 G C 0.469 175.299 174.900 -0.115 0.000 1.094 25 G CA -0.024 45.045 45.100 -0.053 0.000 0.782 25 G HN 0.033 nan 8.290 nan 0.000 0.541 26 Q N -0.672 119.012 119.800 -0.194 0.000 2.481 26 Q HA -0.145 4.195 4.340 0.001 0.000 0.272 26 Q C -0.113 175.647 176.000 -0.401 0.000 1.157 26 Q CA 0.506 56.154 55.803 -0.259 0.000 0.935 26 Q CB -2.302 26.440 28.738 0.005 0.000 1.338 26 Q HN 0.358 nan 8.270 nan 0.000 0.494 27 V N 1.920 121.544 119.914 -0.483 0.000 2.304 27 V HA 0.146 4.267 4.120 0.001 0.000 0.269 27 V C 1.358 177.142 176.094 -0.517 0.000 1.036 27 V CA -0.335 61.724 62.300 -0.401 0.000 0.840 27 V CB 0.952 32.469 31.823 -0.510 0.000 1.036 27 V HN 0.326 nan 8.190 nan 0.000 0.466 28 H N 2.804 121.760 119.070 -0.189 0.000 2.582 28 H HA 0.151 4.708 4.556 0.001 0.000 0.269 28 H C 0.250 175.255 175.328 -0.538 0.000 0.962 28 H CA 0.603 56.430 56.048 -0.368 0.000 1.230 28 H CB 0.692 30.173 29.762 -0.468 0.000 1.445 28 H HN 0.745 nan 8.280 nan 0.000 0.528 29 H N 0.188 119.305 119.070 0.079 0.000 2.429 29 H HA 0.483 5.040 4.556 0.001 0.000 0.237 29 H C -0.122 175.239 175.328 0.054 0.000 1.378 29 H CA -0.240 55.846 56.048 0.063 0.000 1.170 29 H CB 0.497 30.302 29.762 0.072 0.000 1.671 29 H HN 0.213 nan 8.280 nan 0.000 0.541 30 A N 1.127 123.980 122.820 0.055 0.000 2.327 30 A HA 0.449 4.770 4.320 0.001 0.000 0.283 30 A C 0.135 177.787 177.584 0.113 0.000 1.127 30 A CA -0.456 51.633 52.037 0.087 0.000 0.810 30 A CB 0.745 19.677 19.000 -0.114 0.000 1.066 30 A HN 0.559 nan 8.150 nan 0.000 0.492 31 E N 0.283 120.578 120.200 0.158 0.000 2.393 31 E HA 0.322 4.673 4.350 0.001 0.000 0.265 31 E C -0.619 176.051 176.600 0.118 0.000 0.941 31 E CA -1.133 55.335 56.400 0.113 0.000 0.801 31 E CB 1.062 30.818 29.700 0.093 0.000 1.313 31 E HN 0.708 nan 8.360 nan 0.000 0.435 32 N N 0.132 118.881 118.700 0.082 0.000 2.725 32 N HA -0.165 4.575 4.740 0.001 0.000 0.251 32 N C -1.410 174.156 175.510 0.093 0.000 1.031 32 N CA 0.264 53.357 53.050 0.071 0.000 0.720 32 N CB -1.091 37.428 38.487 0.054 0.000 0.930 32 N HN 0.225 nan 8.380 nan 0.000 0.543 33 V N 0.273 120.245 119.914 0.097 0.000 2.508 33 V HA 0.691 4.812 4.120 0.001 0.000 0.281 33 V C 0.975 177.127 176.094 0.096 0.000 1.041 33 V CA 0.397 62.761 62.300 0.108 0.000 1.016 33 V CB 0.735 32.609 31.823 0.085 0.000 0.984 33 V HN 0.553 nan 8.190 nan 0.000 0.478 34 A N 4.755 127.637 122.820 0.103 0.000 2.594 34 A HA 0.724 5.045 4.320 0.001 0.000 0.295 34 A C -1.125 176.540 177.584 0.135 0.000 1.071 34 A CA -0.622 51.486 52.037 0.117 0.000 0.685 34 A CB 1.127 20.181 19.000 0.090 0.000 1.285 34 A HN 0.626 nan 8.150 nan 0.000 0.405 35 F N 1.652 121.628 119.950 0.043 0.000 2.504 35 F HA 0.378 4.905 4.527 0.001 0.000 0.369 35 F C 1.223 177.040 175.800 0.028 0.000 1.082 35 F CA 0.671 58.695 58.000 0.039 0.000 1.216 35 F CB 1.022 40.055 39.000 0.054 0.000 1.108 35 F HN 0.771 nan 8.300 nan 0.000 0.554 36 K N 2.532 122.696 120.400 -0.394 0.000 2.240 36 K HA 0.186 4.507 4.320 0.001 0.000 0.202 36 K C -0.328 176.160 176.600 -0.188 0.000 1.053 36 K CA 0.803 56.970 56.287 -0.200 0.000 0.973 36 K CB 0.290 32.679 32.500 -0.186 0.000 0.924 36 K HN 0.705 nan 8.250 nan 0.000 0.477 37 S N -1.017 114.407 115.700 -0.460 0.000 2.595 37 S HA 0.430 4.901 4.470 0.001 0.000 0.270 37 S C -1.587 172.888 174.600 -0.209 0.000 1.145 37 S CA -0.911 57.193 58.200 -0.159 0.000 0.825 37 S CB 1.893 65.035 63.200 -0.096 0.000 1.107 37 S HN -0.048 nan 8.310 nan 0.000 0.461 38 V N 1.399 121.341 119.914 0.047 0.000 2.888 38 V HA 0.841 4.962 4.120 0.001 0.000 0.309 38 V C -2.020 173.964 176.094 -0.184 0.000 1.114 38 V CA -0.099 62.193 62.300 -0.013 0.000 0.940 38 V CB 1.778 33.746 31.823 0.243 0.000 1.021 38 V HN 1.322 nan 8.190 nan 0.000 0.426 39 D N 2.424 122.621 120.400 -0.338 0.000 2.732 39 D HA 0.394 5.035 4.640 0.001 0.000 0.292 39 D C 0.949 176.972 176.300 -0.461 0.000 1.135 39 D CA 0.164 53.957 54.000 -0.346 0.000 1.071 39 D CB 1.434 42.157 40.800 -0.129 0.000 1.457 39 D HN 0.541 nan 8.370 nan 0.000 0.547 40 S N -1.180 114.428 115.700 -0.153 0.000 2.440 40 S HA -0.244 4.227 4.470 0.001 0.000 0.238 40 S C 1.151 175.791 174.600 0.065 0.000 1.010 40 S CA 1.152 59.368 58.200 0.027 0.000 0.972 40 S CB -0.568 62.715 63.200 0.139 0.000 0.774 40 S HN 0.552 nan 8.310 nan 0.000 0.501 41 Q N 0.268 120.075 119.800 0.011 0.000 2.246 41 Q HA 0.476 4.817 4.340 0.001 0.000 0.222 41 Q C 0.717 176.631 176.000 -0.142 0.000 0.851 41 Q CA 0.183 55.996 55.803 0.017 0.000 0.945 41 Q CB 1.340 30.056 28.738 -0.036 0.000 1.122 41 Q HN 0.674 nan 8.270 nan 0.000 0.508 42 G N 0.977 109.535 108.800 -0.404 0.000 2.321 42 G HA2 0.369 4.330 3.960 0.001 0.000 0.296 42 G HA3 0.369 4.330 3.960 0.001 0.000 0.296 42 G C -1.737 172.662 174.900 -0.834 0.000 1.287 42 G CA -0.833 43.683 45.100 -0.974 0.000 0.846 42 G HN 0.138 nan 8.290 nan 0.000 0.508 43 I N -2.421 117.699 120.570 -0.751 0.000 2.957 43 I HA 0.920 5.091 4.170 0.001 0.000 0.310 43 I C -0.915 174.940 176.117 -0.437 0.000 1.063 43 I CA -1.472 59.530 61.300 -0.496 0.000 1.033 43 I CB 2.292 40.091 38.000 -0.336 0.000 1.230 43 I HN 0.377 nan 8.210 nan 0.000 0.447 44 V N 4.323 123.937 119.914 -0.501 0.000 2.577 44 V HA 0.489 4.610 4.120 0.001 0.000 0.303 44 V C -0.266 175.563 176.094 -0.441 0.000 1.042 44 V CA -0.337 61.740 62.300 -0.371 0.000 0.872 44 V CB 1.745 33.400 31.823 -0.280 0.000 0.998 44 V HN 0.541 nan 8.190 nan 0.000 0.423 45 I N 3.578 124.001 120.570 -0.246 0.000 2.378 45 I HA 0.639 4.810 4.170 0.001 0.000 0.291 45 I C 0.837 176.953 176.117 -0.001 0.000 0.992 45 I CA -0.287 60.926 61.300 -0.145 0.000 1.154 45 I CB 1.876 39.847 38.000 -0.048 0.000 1.315 45 I HN 0.727 nan 8.210 nan 0.000 0.448 46 G N 5.263 114.066 108.800 0.005 0.000 2.389 46 G HA2 0.608 4.569 3.960 0.001 0.000 0.317 46 G HA3 0.608 4.569 3.960 0.001 0.000 0.317 46 G C -1.367 173.630 174.900 0.161 0.000 1.137 46 G CA -0.214 44.908 45.100 0.036 0.000 0.870 46 G HN 0.667 nan 8.290 nan 0.000 0.496 47 Y N -0.295 119.990 120.300 -0.025 0.000 2.656 47 Y HA 0.586 5.137 4.550 0.001 0.000 0.334 47 Y C 0.028 175.926 175.900 -0.003 0.000 1.179 47 Y CA -1.402 56.694 58.100 -0.008 0.000 1.050 47 Y CB 0.667 39.123 38.460 -0.007 0.000 1.308 47 Y HN 0.663 nan 8.280 nan 0.000 0.456 48 N N 0.357 119.122 118.700 0.108 0.000 1.673 48 N HA -0.284 4.457 4.740 0.001 0.000 0.120 48 N C 0.227 175.703 175.510 -0.056 0.000 0.843 48 N CA 1.421 54.479 53.050 0.014 0.000 0.859 48 N CB -0.879 37.591 38.487 -0.029 0.000 0.883 48 N HN 0.922 nan 8.380 nan 0.000 0.676 49 N N 0.778 119.435 118.700 -0.072 0.000 2.135 49 N HA 0.033 4.774 4.740 0.001 0.000 0.186 49 N C 0.325 175.781 175.510 -0.089 0.000 1.027 49 N CA 1.204 54.216 53.050 -0.063 0.000 0.849 49 N CB -0.193 38.265 38.487 -0.048 0.000 1.002 49 N HN 0.427 nan 8.380 nan 0.000 0.425 50 N N -0.145 118.472 118.700 -0.139 0.000 2.381 50 N HA 0.115 4.856 4.740 0.001 0.000 0.257 50 N C -0.967 174.415 175.510 -0.213 0.000 1.409 50 N CA 0.024 52.989 53.050 -0.141 0.000 0.836 50 N CB 1.263 39.692 38.487 -0.097 0.000 1.384 50 N HN 0.262 nan 8.380 nan 0.000 0.490 51 Q N 0.254 119.830 119.800 -0.375 0.000 2.204 51 Q HA 0.602 4.943 4.340 0.001 0.000 0.254 51 Q C 0.043 175.747 176.000 -0.494 0.000 0.981 51 Q CA -0.464 55.016 55.803 -0.537 0.000 0.897 51 Q CB 1.922 30.079 28.738 -0.967 0.000 1.273 51 Q HN 0.204 nan 8.270 nan 0.000 0.464 52 T N -1.604 112.792 114.554 -0.262 0.000 2.868 52 T HA 0.669 5.020 4.350 0.001 0.000 0.306 52 T C -1.727 173.054 174.700 0.135 0.000 1.224 52 T CA -0.864 61.220 62.100 -0.027 0.000 1.012 52 T CB 1.192 70.019 68.868 -0.069 0.000 1.221 52 T HN 0.382 nan 8.240 nan 0.000 0.499 53 L N 1.110 122.416 121.223 0.139 0.000 2.409 53 L HA 0.727 5.068 4.340 0.001 0.000 0.272 53 L C -0.292 176.542 176.870 -0.059 0.000 0.980 53 L CA -0.733 54.145 54.840 0.062 0.000 0.826 53 L CB 1.935 44.024 42.059 0.050 0.000 1.268 53 L HN 0.947 nan 8.230 nan 0.000 0.407 54 R N 5.366 125.808 120.500 -0.097 0.000 2.368 54 R HA 0.717 5.057 4.340 0.001 0.000 0.302 54 R C -1.424 174.753 176.300 -0.205 0.000 1.002 54 R CA -0.478 55.519 56.100 -0.171 0.000 0.929 54 R CB 0.852 31.053 30.300 -0.165 0.000 1.073 54 R HN 0.790 nan 8.270 nan 0.000 0.464 55 I N 3.672 124.067 120.570 -0.290 0.000 2.447 55 I HA 0.226 4.397 4.170 0.001 0.000 0.287 55 I C -0.255 175.589 176.117 -0.455 0.000 1.023 55 I CA -0.718 60.362 61.300 -0.365 0.000 1.083 55 I CB 2.122 39.886 38.000 -0.393 0.000 1.245 55 I HN 0.588 nan 8.210 nan 0.000 0.434 56 E N 4.798 124.759 120.200 -0.397 0.000 2.343 56 E HA 0.324 4.674 4.350 0.001 0.000 0.269 56 E C -0.892 175.550 176.600 -0.263 0.000 1.047 56 E CA -0.527 55.662 56.400 -0.353 0.000 0.874 56 E CB 1.151 30.715 29.700 -0.226 0.000 1.033 56 E HN 0.222 nan 8.360 nan 0.000 0.409 57 F N 2.010 121.884 119.950 -0.125 0.000 2.440 57 F HA -0.017 4.510 4.527 0.001 0.000 0.323 57 F C 1.728 177.547 175.800 0.032 0.000 1.192 57 F CA -0.485 57.462 58.000 -0.089 0.000 1.252 57 F CB 0.213 39.088 39.000 -0.209 0.000 1.214 57 F HN 0.450 nan 8.300 nan 0.000 0.578 58 N N 0.273 119.192 118.700 0.365 0.000 2.449 58 N HA -0.049 4.692 4.740 0.001 0.000 0.191 58 N C -0.486 175.221 175.510 0.329 0.000 1.161 58 N CA 0.431 53.698 53.050 0.361 0.000 0.863 58 N CB -0.571 38.005 38.487 0.149 0.000 0.980 58 N HN 0.662 nan 8.380 nan 0.000 0.458 59 H N -2.970 116.184 119.070 0.140 0.000 3.037 59 H HA 0.344 4.901 4.556 0.001 0.000 0.336 59 H C -1.602 173.785 175.328 0.097 0.000 1.323 59 H CA -0.884 55.214 56.048 0.084 0.000 1.159 59 H CB 0.466 30.244 29.762 0.027 0.000 1.882 59 H HN 0.087 nan 8.280 nan 0.000 0.535 60 E N 1.336 121.539 120.200 0.005 0.000 2.316 60 E HA 0.349 4.700 4.350 0.001 0.000 0.275 60 E C -0.680 175.872 176.600 -0.080 0.000 1.029 60 E CA -0.695 55.687 56.400 -0.031 0.000 0.871 60 E CB 0.987 30.715 29.700 0.046 0.000 1.022 60 E HN 0.373 nan 8.360 nan 0.000 0.418 61 V N 7.151 127.002 119.914 -0.105 0.000 2.339 61 V HA 0.046 4.167 4.120 0.001 0.000 0.261 61 V C 1.003 177.179 176.094 0.137 0.000 1.058 61 V CA -0.479 61.805 62.300 -0.026 0.000 0.897 61 V CB 0.788 32.561 31.823 -0.084 0.000 1.052 61 V HN 0.685 nan 8.190 nan 0.000 0.480 62 K N 1.760 122.214 120.400 0.090 0.000 2.209 62 K HA -0.027 4.294 4.320 0.001 0.000 0.204 62 K C 0.616 177.238 176.600 0.036 0.000 1.048 62 K CA 0.765 57.095 56.287 0.071 0.000 0.940 62 K CB 0.070 32.600 32.500 0.049 0.000 0.729 62 K HN 0.647 nan 8.250 nan 0.000 0.451 63 D N -0.377 120.019 120.400 -0.006 0.000 2.492 63 D HA 0.187 4.828 4.640 0.001 0.000 0.248 63 D C -2.195 173.913 176.300 -0.319 0.000 1.101 63 D CA -2.444 51.491 54.000 -0.108 0.000 0.840 63 D CB 2.060 42.810 40.800 -0.083 0.000 1.209 63 D HN -0.276 nan 8.370 nan 0.000 0.524 64 P HA -0.164 nan 4.420 nan 0.000 0.218 64 P C 1.084 177.957 177.300 -0.711 0.000 1.146 64 P CA 1.401 63.776 63.100 -1.207 0.000 0.813 64 P CB 0.115 31.396 31.700 -0.700 0.000 0.778 65 K N -0.990 119.202 120.400 -0.347 0.000 2.442 65 K HA -0.112 4.209 4.320 0.001 0.000 0.198 65 K C 0.710 177.222 176.600 -0.146 0.000 1.044 65 K CA 1.377 57.546 56.287 -0.197 0.000 0.948 65 K CB -0.437 31.988 32.500 -0.125 0.000 0.762 65 K HN 0.114 nan 8.250 nan 0.000 0.472 66 D N -0.208 120.100 120.400 -0.152 0.000 2.369 66 D HA 0.005 4.645 4.640 0.001 0.000 0.211 66 D C 1.057 177.387 176.300 0.051 0.000 1.077 66 D CA 0.041 54.011 54.000 -0.048 0.000 0.842 66 D CB 0.107 40.889 40.800 -0.030 0.000 0.947 66 D HN 0.148 nan 8.370 nan 0.000 0.509 67 Y N 1.899 122.160 120.300 -0.065 0.000 2.165 67 Y HA -0.162 4.388 4.550 0.001 0.000 0.286 67 Y C 2.443 178.325 175.900 -0.030 0.000 1.155 67 Y CA 0.497 58.578 58.100 -0.032 0.000 1.164 67 Y CB -0.588 37.909 38.460 0.061 0.000 0.978 67 Y HN -0.001 nan 8.280 nan 0.000 0.513 68 K N 0.281 120.747 120.400 0.110 0.000 2.009 68 K HA -0.200 4.121 4.320 0.001 0.000 0.210 68 K C 1.767 178.350 176.600 -0.028 0.000 1.049 68 K CA 1.712 57.997 56.287 -0.003 0.000 0.929 68 K CB -0.127 32.324 32.500 -0.082 0.000 0.714 68 K HN 0.215 nan 8.250 nan 0.000 0.440 69 N N 0.539 119.218 118.700 -0.035 0.000 2.223 69 N HA -0.133 4.608 4.740 0.001 0.000 0.185 69 N C 1.648 177.129 175.510 -0.048 0.000 1.016 69 N CA 1.273 54.300 53.050 -0.039 0.000 0.863 69 N CB -0.255 38.209 38.487 -0.037 0.000 0.983 69 N HN 0.332 nan 8.380 nan 0.000 0.429 70 A N 0.336 123.092 122.820 -0.106 0.000 1.929 70 A HA -0.060 4.261 4.320 0.001 0.000 0.216 70 A C 2.372 179.934 177.584 -0.036 0.000 1.176 70 A CA 1.611 53.486 52.037 -0.270 0.000 0.628 70 A CB -0.828 17.676 19.000 -0.826 0.000 0.816 70 A HN 0.240 nan 8.150 nan 0.000 0.444 71 T N 0.352 114.979 114.554 0.121 0.000 2.777 71 T HA -0.054 4.297 4.350 0.001 0.000 0.266 71 T C 1.787 176.528 174.700 0.069 0.000 1.040 71 T CA 1.453 63.717 62.100 0.274 0.000 1.141 71 T CB -0.379 68.607 68.868 0.196 0.000 0.868 71 T HN 0.415 nan 8.240 nan 0.000 0.444 72 I N 0.943 121.490 120.570 -0.039 0.000 2.226 72 I HA -0.160 4.010 4.170 0.001 0.000 0.245 72 I C 2.743 178.835 176.117 -0.040 0.000 1.100 72 I CA 1.311 62.530 61.300 -0.135 0.000 1.374 72 I CB -0.349 37.619 38.000 -0.053 0.000 1.057 72 I HN 0.344 nan 8.210 nan 0.000 0.413 73 E N 1.084 121.294 120.200 0.016 0.000 2.058 73 E HA -0.281 4.070 4.350 0.001 0.000 0.194 73 E C 2.244 178.894 176.600 0.084 0.000 0.997 73 E CA 1.361 57.788 56.400 0.046 0.000 0.801 73 E CB -0.034 29.690 29.700 0.040 0.000 0.746 73 E HN 0.293 nan 8.360 nan 0.000 0.450 74 L N 0.870 122.172 121.223 0.132 0.000 2.042 74 L HA -0.188 4.152 4.340 0.001 0.000 0.210 74 L C 2.337 179.283 176.870 0.125 0.000 1.076 74 L CA 1.709 56.643 54.840 0.157 0.000 0.749 74 L CB -0.814 41.375 42.059 0.217 0.000 0.893 74 L HN 0.311 nan 8.230 nan 0.000 0.432 75 C N -0.519 118.824 119.300 0.071 0.000 2.432 75 C HA -0.173 4.288 4.460 0.001 0.000 0.277 75 C C 2.659 177.712 174.990 0.106 0.000 1.249 75 C CA 1.012 60.068 59.018 0.064 0.000 1.725 75 C CB -0.990 26.688 27.740 -0.103 0.000 2.028 75 C HN 0.612 nan 8.230 nan 0.000 0.477 76 Q N 0.966 120.817 119.800 0.086 0.000 2.369 76 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 76 Q C 2.271 178.327 176.000 0.094 0.000 0.963 76 Q CA 1.460 57.326 55.803 0.106 0.000 0.894 76 Q CB -0.264 28.532 28.738 0.097 0.000 0.965 76 Q HN 0.873 nan 8.270 nan 0.000 0.475 77 S N -0.017 115.744 115.700 0.102 0.000 2.419 77 S HA -0.125 4.346 4.470 0.001 0.000 0.233 77 S C 2.018 176.665 174.600 0.078 0.000 1.016 77 S CA 1.061 59.319 58.200 0.098 0.000 0.974 77 S CB -0.522 62.764 63.200 0.143 0.000 0.786 77 S HN 0.156 nan 8.310 nan 0.000 0.492 78 V N 2.043 122.020 119.914 0.106 0.000 2.255 78 V HA -0.160 3.961 4.120 0.001 0.000 0.247 78 V C 2.938 179.066 176.094 0.057 0.000 1.051 78 V CA 2.356 64.700 62.300 0.073 0.000 1.018 78 V CB -0.998 30.886 31.823 0.101 0.000 0.641 78 V HN 0.564 nan 8.190 nan 0.000 0.445 79 E N 0.435 120.688 120.200 0.089 0.000 2.112 79 E HA -0.132 4.218 4.350 0.001 0.000 0.190 79 E C 2.126 178.768 176.600 0.070 0.000 0.979 79 E CA 1.177 57.645 56.400 0.113 0.000 0.814 79 E CB -0.260 29.497 29.700 0.094 0.000 0.762 79 E HN 0.493 nan 8.360 nan 0.000 0.460 80 K N -0.403 120.020 120.400 0.037 0.000 2.280 80 K HA -0.072 4.249 4.320 0.001 0.000 0.202 80 K C 1.905 178.486 176.600 -0.031 0.000 1.047 80 K CA 1.382 57.680 56.287 0.018 0.000 0.942 80 K CB -0.114 32.403 32.500 0.028 0.000 0.739 80 K HN 0.146 nan 8.250 nan 0.000 0.457 81 T N 0.376 114.849 114.554 -0.136 0.000 2.803 81 T HA -0.127 4.224 4.350 0.001 0.000 0.269 81 T C 1.202 175.661 174.700 -0.403 0.000 1.052 81 T CA 1.089 62.998 62.100 -0.319 0.000 1.136 81 T CB -0.157 68.281 68.868 -0.716 0.000 0.864 81 T HN 0.306 nan 8.240 nan 0.000 0.467 82 H N 0.386 119.398 119.070 -0.096 0.000 2.526 82 H HA 0.165 4.722 4.556 0.002 0.000 0.274 82 H C 0.390 175.726 175.328 0.013 0.000 0.999 82 H CA 0.022 56.045 56.048 -0.042 0.000 1.157 82 H CB 0.001 29.727 29.762 -0.060 0.000 1.407 82 H HN 0.280 nan 8.280 nan 0.000 0.568 83 D N 1.408 121.849 120.400 0.067 0.000 2.517 83 D HA 0.020 4.661 4.640 0.001 0.000 0.220 83 D C 1.260 177.566 176.300 0.009 0.000 1.158 83 D CA -0.181 53.844 54.000 0.042 0.000 0.992 83 D CB -0.167 40.645 40.800 0.020 0.000 1.058 83 D HN 0.194 nan 8.370 nan 0.000 0.516 84 L N 2.207 123.452 121.223 0.036 0.000 2.131 84 L HA -0.126 4.215 4.340 0.001 0.000 0.210 84 L C 2.409 179.255 176.870 -0.039 0.000 1.092 84 L CA 0.802 55.642 54.840 0.001 0.000 0.759 84 L CB -0.282 41.815 42.059 0.063 0.000 0.903 84 L HN 0.326 nan 8.230 nan 0.000 0.435 85 K N 0.628 121.018 120.400 -0.016 0.000 2.026 85 K HA -0.134 4.187 4.320 0.001 0.000 0.208 85 K C 2.103 178.677 176.600 -0.044 0.000 1.048 85 K CA 1.415 57.688 56.287 -0.024 0.000 0.929 85 K CB -0.272 32.223 32.500 -0.008 0.000 0.713 85 K HN 0.293 nan 8.250 nan 0.000 0.439 86 G N 0.388 109.163 108.800 -0.041 0.000 2.422 86 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 86 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 86 G C 1.463 176.312 174.900 -0.086 0.000 1.146 86 G CA 0.829 45.901 45.100 -0.048 0.000 0.769 86 G HN 0.201 nan 8.290 nan 0.000 0.547 87 V N 0.715 120.545 119.914 -0.140 0.000 2.407 87 V HA -0.172 3.949 4.120 0.001 0.000 0.248 87 V C 2.564 178.508 176.094 -0.251 0.000 1.055 87 V CA 2.199 64.354 62.300 -0.240 0.000 1.049 87 V CB -0.334 31.175 31.823 -0.525 0.000 0.662 87 V HN 0.598 nan 8.190 nan 0.000 0.455 88 E N 0.255 120.344 120.200 -0.185 0.000 2.110 88 E HA -0.273 4.078 4.350 0.001 0.000 0.193 88 E C 2.132 178.648 176.600 -0.141 0.000 0.988 88 E CA 1.666 57.971 56.400 -0.158 0.000 0.804 88 E CB -0.051 29.596 29.700 -0.087 0.000 0.745 88 E HN 0.732 nan 8.360 nan 0.000 0.458 89 E N 0.328 120.467 120.200 -0.102 0.000 2.072 89 E HA -0.179 4.171 4.350 0.001 0.000 0.191 89 E C 2.091 178.641 176.600 -0.082 0.000 0.985 89 E CA 1.170 57.527 56.400 -0.071 0.000 0.801 89 E CB 0.001 29.675 29.700 -0.044 0.000 0.750 89 E HN 0.342 nan 8.360 nan 0.000 0.452 90 E N 0.385 120.521 120.200 -0.106 0.000 2.077 90 E HA -0.169 4.182 4.350 0.001 0.000 0.193 90 E C 2.245 178.722 176.600 -0.204 0.000 0.989 90 E CA 1.097 57.447 56.400 -0.084 0.000 0.800 90 E CB 0.013 29.703 29.700 -0.017 0.000 0.746 90 E HN 0.068 nan 8.360 nan 0.000 0.452 91 V N 1.666 121.301 119.914 -0.465 0.000 2.287 91 V HA -0.315 3.806 4.120 0.001 0.000 0.248 91 V C 2.411 178.365 176.094 -0.233 0.000 1.053 91 V CA 2.103 64.035 62.300 -0.614 0.000 1.027 91 V CB -0.446 30.994 31.823 -0.639 0.000 0.646 91 V HN 0.222 nan 8.190 nan 0.000 0.447 92 K N 0.157 120.475 120.400 -0.138 0.000 2.026 92 K HA -0.181 4.139 4.320 0.001 0.000 0.208 92 K C 2.155 178.758 176.600 0.005 0.000 1.048 92 K CA 1.685 57.948 56.287 -0.041 0.000 0.929 92 K CB -0.382 32.107 32.500 -0.019 0.000 0.713 92 K HN 0.426 nan 8.250 nan 0.000 0.439 93 A N 0.290 123.116 122.820 0.010 0.000 1.969 93 A HA -0.121 4.200 4.320 0.001 0.000 0.218 93 A C 1.963 179.597 177.584 0.083 0.000 1.169 93 A CA 1.057 53.118 52.037 0.039 0.000 0.635 93 A CB -0.718 18.303 19.000 0.034 0.000 0.810 93 A HN 0.497 nan 8.150 nan 0.000 0.445 94 F N 0.867 120.777 119.950 -0.067 0.000 2.102 94 F HA -0.123 4.405 4.527 0.002 0.000 0.298 94 F C 2.127 177.977 175.800 0.084 0.000 1.105 94 F CA 2.028 60.036 58.000 0.013 0.000 1.239 94 F CB -0.199 38.819 39.000 0.030 0.000 0.991 94 F HN 0.120 nan 8.300 nan 0.000 0.474 95 K N 0.044 120.412 120.400 -0.052 0.000 2.147 95 K HA -0.177 4.144 4.320 0.001 0.000 0.205 95 K C 1.787 178.483 176.600 0.160 0.000 1.049 95 K CA 1.761 57.905 56.287 -0.239 0.000 0.936 95 K CB -0.293 31.886 32.500 -0.535 0.000 0.722 95 K HN 0.418 nan 8.250 nan 0.000 0.446 96 E N -0.209 120.066 120.200 0.126 0.000 2.418 96 E HA -0.072 4.279 4.350 0.001 0.000 0.197 96 E C 1.598 178.222 176.600 0.040 0.000 1.026 96 E CA 0.537 57.026 56.400 0.149 0.000 0.862 96 E CB 0.107 29.864 29.700 0.095 0.000 0.799 96 E HN 0.357 nan 8.360 nan 0.000 0.518 97 G N 0.228 108.953 108.800 -0.126 0.000 3.181 97 G HA2 0.102 4.063 3.960 0.001 0.000 0.219 97 G HA3 0.102 4.063 3.960 0.001 0.000 0.219 97 G C -0.083 174.478 174.900 -0.564 0.000 1.182 97 G CA -0.175 44.702 45.100 -0.372 0.000 0.791 97 G HN -0.019 nan 8.290 nan 0.000 0.537 98 F N -0.805 119.173 119.950 0.046 0.000 2.577 98 F HA 0.433 4.961 4.527 0.001 0.000 0.318 98 F C 0.073 175.969 175.800 0.160 0.000 1.065 98 F CA -1.144 56.908 58.000 0.087 0.000 0.929 98 F CB 2.369 41.443 39.000 0.124 0.000 1.237 98 F HN -0.147 nan 8.300 nan 0.000 0.468 99 D N 0.590 121.215 120.400 0.374 0.000 2.535 99 D HA 0.147 4.788 4.640 0.001 0.000 0.229 99 D C -0.587 175.947 176.300 0.390 0.000 1.238 99 D CA 0.382 54.601 54.000 0.365 0.000 0.824 99 D CB 0.789 41.735 40.800 0.242 0.000 1.045 99 D HN 0.451 nan 8.370 nan 0.000 0.500 100 S N -0.679 115.211 115.700 0.317 0.000 2.587 100 S HA 0.682 5.153 4.470 0.001 0.000 0.269 100 S C -0.776 173.848 174.600 0.040 0.000 1.154 100 S CA -0.798 57.557 58.200 0.257 0.000 0.824 100 S CB 2.130 65.576 63.200 0.411 0.000 1.118 100 S HN -0.029 nan 8.310 nan 0.000 0.462 101 V N -2.416 117.494 119.914 -0.008 0.000 3.159 101 V HA 0.846 4.967 4.120 0.001 0.000 0.308 101 V C -0.195 175.874 176.094 -0.042 0.000 1.190 101 V CA -0.990 61.156 62.300 -0.257 0.000 1.037 101 V CB 0.905 32.404 31.823 -0.540 0.000 1.060 101 V HN 1.226 nan 8.190 nan 0.000 0.437 102 C N 1.858 121.097 119.300 -0.101 0.000 2.398 102 C HA 0.852 5.312 4.460 0.001 0.000 0.364 102 C C -0.015 174.973 174.990 -0.003 0.000 1.219 102 C CA -0.381 58.649 59.018 0.020 0.000 2.312 102 C CB 0.353 28.096 27.740 0.005 0.000 2.428 102 C HN 0.827 nan 8.230 nan 0.000 0.564 103 L N 1.744 122.999 121.223 0.054 0.000 2.409 103 L HA 0.754 5.095 4.340 0.001 0.000 0.262 103 L C -0.226 176.680 176.870 0.061 0.000 0.992 103 L CA -0.427 54.436 54.840 0.038 0.000 0.817 103 L CB 1.597 43.676 42.059 0.034 0.000 1.350 103 L HN 0.739 nan 8.230 nan 0.000 0.411 104 A N 1.019 123.865 122.820 0.044 0.000 2.330 104 A HA 0.867 5.188 4.320 0.001 0.000 0.313 104 A C -0.372 177.234 177.584 0.038 0.000 1.124 104 A CA -0.418 51.649 52.037 0.050 0.000 0.774 104 A CB 1.399 20.424 19.000 0.041 0.000 1.198 104 A HN 0.696 nan 8.150 nan 0.000 0.465 105 T N -0.717 113.864 114.554 0.045 0.000 2.901 105 T HA 0.663 5.014 4.350 0.001 0.000 0.293 105 T C -1.012 173.695 174.700 0.011 0.000 1.084 105 T CA -0.682 61.429 62.100 0.019 0.000 1.008 105 T CB 1.331 70.212 68.868 0.021 0.000 1.170 105 T HN 0.953 nan 8.240 nan 0.000 0.509 106 L N 2.531 123.742 121.223 -0.021 0.000 2.294 106 L HA 0.410 4.751 4.340 0.001 0.000 0.283 106 L C -0.041 176.779 176.870 -0.083 0.000 1.015 106 L CA -0.547 54.270 54.840 -0.039 0.000 0.831 106 L CB 0.446 42.487 42.059 -0.029 0.000 1.217 106 L HN 0.900 nan 8.230 nan 0.000 0.420 107 H N 6.249 125.165 119.070 -0.256 0.000 2.707 107 H HA 0.190 4.747 4.556 0.001 0.000 0.359 107 H C -1.889 173.312 175.328 -0.212 0.000 1.113 107 H CA -1.111 54.756 56.048 -0.301 0.000 1.422 107 H CB 1.638 30.982 29.762 -0.696 0.000 1.443 107 H HN 0.490 nan 8.280 nan 0.000 0.591 108 P HA -0.096 nan 4.420 nan 0.000 0.219 108 P C 0.717 178.062 177.300 0.075 0.000 1.146 108 P CA 1.432 64.459 63.100 -0.121 0.000 0.808 108 P CB 0.168 31.761 31.700 -0.179 0.000 0.779 109 N N -1.623 117.281 118.700 0.341 0.000 2.453 109 N HA -0.032 4.709 4.740 0.001 0.000 0.183 109 N C 1.288 176.903 175.510 0.175 0.000 1.041 109 N CA 0.863 54.078 53.050 0.275 0.000 0.900 109 N CB -0.119 38.585 38.487 0.360 0.000 0.961 109 N HN 0.176 nan 8.380 nan 0.000 0.443 110 G N 0.823 109.672 108.800 0.080 0.000 2.231 110 G HA2 -0.201 3.760 3.960 0.001 0.000 0.206 110 G HA3 -0.201 3.760 3.960 0.001 0.000 0.206 110 G C -0.003 174.932 174.900 0.059 0.000 0.996 110 G CA -0.053 45.081 45.100 0.058 0.000 0.645 110 G HN 0.579 nan 8.290 nan 0.000 0.498 111 H N 0.435 119.549 119.070 0.074 0.000 2.482 111 H HA 0.717 5.274 4.556 0.001 0.000 0.344 111 H C 0.621 175.991 175.328 0.071 0.000 1.151 111 H CA -0.203 55.873 56.048 0.047 0.000 1.300 111 H CB 1.534 31.299 29.762 0.005 0.000 1.494 111 H HN 0.695 nan 8.280 nan 0.000 0.542 112 V N 0.584 120.574 119.914 0.128 0.000 2.953 112 V HA 0.457 4.578 4.120 0.001 0.000 0.304 112 V C 0.077 176.263 176.094 0.154 0.000 1.073 112 V CA -0.788 61.562 62.300 0.083 0.000 1.064 112 V CB 1.169 33.036 31.823 0.072 0.000 1.047 112 V HN 0.541 nan 8.190 nan 0.000 0.478 113 V N 2.751 122.735 119.914 0.118 0.000 2.588 113 V HA 0.411 4.532 4.120 0.001 0.000 0.304 113 V C -0.278 175.884 176.094 0.113 0.000 1.042 113 V CA -0.378 62.008 62.300 0.144 0.000 0.877 113 V CB 1.566 33.484 31.823 0.159 0.000 0.996 113 V HN 1.244 nan 8.190 nan 0.000 0.425 114 C N 5.683 125.045 119.300 0.103 0.000 2.281 114 C HA 0.882 5.342 4.460 0.001 0.000 0.323 114 C C 0.562 175.619 174.990 0.111 0.000 1.270 114 C CA 0.174 59.249 59.018 0.095 0.000 1.559 114 C CB -0.355 27.431 27.740 0.076 0.000 2.239 114 C HN 1.130 nan 8.230 nan 0.000 0.488 115 S N 4.598 120.386 115.700 0.147 0.000 2.819 115 S HA 0.825 5.296 4.470 0.001 0.000 0.299 115 S C -1.116 173.642 174.600 0.262 0.000 1.192 115 S CA -0.595 57.719 58.200 0.190 0.000 0.847 115 S CB 1.340 64.661 63.200 0.201 0.000 1.224 115 S HN 1.414 nan 8.310 nan 0.000 0.537 116 Y N -0.423 119.975 120.300 0.164 0.000 2.562 116 Y HA 0.874 5.425 4.550 0.001 0.000 0.345 116 Y C -1.132 174.885 175.900 0.196 0.000 1.045 116 Y CA -0.755 57.418 58.100 0.123 0.000 1.028 116 Y CB 1.115 39.617 38.460 0.070 0.000 1.297 116 Y HN 1.210 nan 8.280 nan 0.000 0.463 117 A N 3.550 126.193 122.820 -0.296 0.000 2.539 117 A HA 0.834 5.155 4.320 0.001 0.000 0.296 117 A C -3.263 174.263 177.584 -0.096 0.000 1.073 117 A CA -2.186 49.640 52.037 -0.350 0.000 0.700 117 A CB 1.500 20.394 19.000 -0.177 0.000 1.296 117 A HN 0.531 nan 8.150 nan 0.000 0.405 118 P HA 0.409 nan 4.420 nan 0.000 0.269 118 P C -0.572 176.730 177.300 0.003 0.000 1.209 118 P CA 0.028 63.185 63.100 0.096 0.000 0.776 118 P CB 0.611 32.315 31.700 0.006 0.000 0.876 122 D N 0.352 120.756 120.400 0.007 0.000 2.389 122 D HA 0.595 5.236 4.640 0.001 0.000 0.256 122 D C 1.036 177.292 176.300 -0.074 0.000 1.239 122 D CA 1.253 55.262 54.000 0.015 0.000 0.925 122 D CB 0.627 41.500 40.800 0.122 0.000 1.145 122 D HN 1.333 nan 8.370 nan 0.000 0.542 123 G N 4.323 113.064 108.800 -0.099 0.000 2.561 123 G HA2 -0.371 3.589 3.960 0.001 0.000 0.289 123 G HA3 -0.371 3.589 3.960 0.001 0.000 0.289 123 G C 0.868 175.660 174.900 -0.181 0.000 1.169 123 G CA 0.444 45.481 45.100 -0.104 0.000 0.980 123 G HN 0.534 nan 8.290 nan 0.000 0.550 124 K N 0.728 121.043 120.400 -0.141 0.000 2.459 124 K HA 0.127 4.447 4.320 0.001 0.000 0.193 124 K C 1.189 177.655 176.600 -0.223 0.000 1.030 124 K CA 0.712 56.915 56.287 -0.139 0.000 1.026 124 K CB 0.244 32.706 32.500 -0.063 0.000 0.809 124 K HN 0.411 nan 8.250 nan 0.000 0.504 125 Q N 0.729 120.352 119.800 -0.297 0.000 2.296 125 Q HA 0.133 4.473 4.340 0.001 0.000 0.257 125 Q C -1.394 174.242 176.000 -0.608 0.000 0.942 125 Q CA -0.124 55.426 55.803 -0.422 0.000 0.939 125 Q CB 0.368 28.864 28.738 -0.403 0.000 1.198 125 Q HN 0.022 nan 8.270 nan 0.000 0.429 126 Y N 3.090 123.079 120.300 -0.519 0.000 2.453 126 Y HA 0.558 5.109 4.550 0.001 0.000 0.326 126 Y C -0.711 174.846 175.900 -0.572 0.000 1.186 126 Y CA -0.157 57.728 58.100 -0.358 0.000 1.200 126 Y CB 1.273 39.623 38.460 -0.183 0.000 1.247 126 Y HN 0.573 nan 8.280 nan 0.000 0.482 127 Y N 1.020 121.356 120.300 0.060 0.000 2.625 127 Y HA 0.605 5.156 4.550 0.001 0.000 0.338 127 Y C -0.553 175.336 175.900 -0.018 0.000 1.123 127 Y CA -1.557 56.529 58.100 -0.024 0.000 1.046 127 Y CB 1.613 40.034 38.460 -0.065 0.000 1.299 127 Y HN 0.372 nan 8.280 nan 0.000 0.464 128 I N -1.048 119.613 120.570 0.151 0.000 3.002 128 I HA 0.678 4.849 4.170 0.001 0.000 0.310 128 I C -1.942 174.261 176.117 0.142 0.000 1.087 128 I CA -1.253 60.087 61.300 0.065 0.000 1.017 128 I CB 2.851 40.839 38.000 -0.020 0.000 1.226 128 I HN 0.583 nan 8.210 nan 0.000 0.443 129 Y N 4.020 124.293 120.300 -0.044 0.000 2.329 129 Y HA 0.702 5.253 4.550 0.001 0.000 0.328 129 Y C -0.975 175.048 175.900 0.205 0.000 0.992 129 Y CA -0.778 57.369 58.100 0.078 0.000 1.151 129 Y CB 1.541 39.968 38.460 -0.054 0.000 1.150 129 Y HN 0.584 nan 8.280 nan 0.000 0.450 130 V N 1.685 121.611 119.914 0.020 0.000 3.130 130 V HA 0.794 4.915 4.120 0.001 0.000 0.310 130 V C -0.787 175.205 176.094 -0.170 0.000 1.158 130 V CA -0.877 61.443 62.300 0.033 0.000 1.029 130 V CB 1.585 33.400 31.823 -0.013 0.000 1.057 130 V HN 0.669 nan 8.190 nan 0.000 0.436 131 S N -0.181 115.260 115.700 -0.432 0.000 2.549 131 S HA 0.426 4.897 4.470 0.001 0.000 0.297 131 S C 0.655 175.009 174.600 -0.410 0.000 1.115 131 S CA -0.333 57.379 58.200 -0.812 0.000 1.059 131 S CB 1.647 64.011 63.200 -1.394 0.000 1.046 131 S HN 0.886 nan 8.310 nan 0.000 0.506 132 E N 2.025 121.830 120.200 -0.658 0.000 2.333 132 E HA -0.087 4.264 4.350 0.001 0.000 0.198 132 E C 1.506 177.909 176.600 -0.327 0.000 1.007 132 E CA 0.798 56.687 56.400 -0.852 0.000 0.845 132 E CB -0.043 29.152 29.700 -0.841 0.000 0.766 132 E HN 0.512 nan 8.360 nan 0.000 0.507 133 V N 1.072 120.821 119.914 -0.275 0.000 2.809 133 V HA -0.070 4.051 4.120 0.001 0.000 0.256 133 V C 1.029 177.073 176.094 -0.083 0.000 1.080 133 V CA 0.894 63.102 62.300 -0.153 0.000 1.102 133 V CB -0.363 31.367 31.823 -0.155 0.000 0.705 133 V HN 0.177 nan 8.190 nan 0.000 0.475 134 A N -0.350 122.426 122.820 -0.074 0.000 2.304 134 A HA 0.328 4.649 4.320 0.001 0.000 0.301 134 A C 1.279 178.887 177.584 0.040 0.000 1.132 134 A CA -0.231 51.759 52.037 -0.078 0.000 0.819 134 A CB 0.561 19.426 19.000 -0.226 0.000 1.094 134 A HN 0.352 nan 8.150 nan 0.000 0.492 135 E N 0.447 120.641 120.200 -0.011 0.000 2.160 135 E HA -0.247 4.103 4.350 0.001 0.000 0.195 135 E C 1.355 178.097 176.600 0.237 0.000 0.991 135 E CA 1.756 58.237 56.400 0.135 0.000 0.810 135 E CB -0.251 29.510 29.700 0.102 0.000 0.742 135 E HN 0.970 nan 8.360 nan 0.000 0.466 136 H N -1.973 117.175 119.070 0.129 0.000 2.524 136 H HA -0.080 4.477 4.556 0.001 0.000 0.282 136 H C 1.981 177.336 175.328 0.044 0.000 1.016 136 H CA 0.311 56.406 56.048 0.078 0.000 1.270 136 H CB -0.367 29.418 29.762 0.039 0.000 1.394 136 H HN 0.185 nan 8.280 nan 0.000 0.568 137 F N 2.996 123.116 119.950 0.283 0.000 2.134 137 F HA -0.131 4.397 4.527 0.001 0.000 0.299 137 F C 2.666 178.492 175.800 0.043 0.000 1.097 137 F CA 1.350 59.426 58.000 0.126 0.000 1.264 137 F CB -0.452 38.600 39.000 0.087 0.000 1.001 137 F HN 0.250 nan 8.300 nan 0.000 0.479 138 A N 0.073 122.927 122.820 0.057 0.000 1.940 138 A HA -0.082 4.239 4.320 0.001 0.000 0.219 138 A C 2.463 179.883 177.584 -0.272 0.000 1.176 138 A CA 1.745 53.693 52.037 -0.148 0.000 0.631 138 A CB -1.764 17.047 19.000 -0.316 0.000 0.814 138 A HN 0.504 nan 8.150 nan 0.000 0.446 139 G N -0.503 108.172 108.800 -0.208 0.000 2.403 139 G HA2 -0.047 3.914 3.960 0.001 0.000 0.216 139 G HA3 -0.047 3.914 3.960 0.001 0.000 0.216 139 G C 1.522 176.312 174.900 -0.183 0.000 1.154 139 G CA 0.857 45.853 45.100 -0.173 0.000 0.784 139 G HN 0.424 nan 8.290 nan 0.000 0.538 140 L N 0.068 121.147 121.223 -0.240 0.000 2.141 140 L HA 0.025 4.365 4.340 0.001 0.000 0.209 140 L C 2.742 179.423 176.870 -0.316 0.000 1.094 140 L CA 1.372 56.027 54.840 -0.307 0.000 0.763 140 L CB -0.189 41.629 42.059 -0.403 0.000 0.908 140 L HN 0.214 nan 8.230 nan 0.000 0.437 141 K N -0.021 120.169 120.400 -0.349 0.000 2.044 141 K HA -0.090 4.231 4.320 0.001 0.000 0.204 141 K C 1.721 178.264 176.600 -0.095 0.000 1.049 141 K CA 1.183 57.379 56.287 -0.152 0.000 0.945 141 K CB 0.130 32.434 32.500 -0.327 0.000 0.724 141 K HN 0.288 nan 8.250 nan 0.000 0.440 142 N N 0.465 119.080 118.700 -0.141 0.000 2.392 142 N HA -0.020 4.720 4.740 0.001 0.000 0.177 142 N C -0.106 175.344 175.510 -0.099 0.000 1.066 142 N CA 0.471 53.455 53.050 -0.110 0.000 0.895 142 N CB 0.385 38.796 38.487 -0.125 0.000 0.988 142 N HN 0.165 nan 8.380 nan 0.000 0.457 143 N N 0.858 119.496 118.700 -0.104 0.000 2.679 143 N HA 0.152 4.893 4.740 0.001 0.000 0.302 143 N C -1.993 173.485 175.510 -0.054 0.000 1.941 143 N CA -0.916 52.091 53.050 -0.071 0.000 0.875 143 N CB 1.536 39.984 38.487 -0.064 0.000 1.278 143 N HN 0.122 nan 8.380 nan 0.000 0.490 144 P HA -0.130 nan 4.420 nan 0.000 0.221 144 P C 0.335 177.738 177.300 0.173 0.000 1.145 144 P CA 1.308 64.399 63.100 -0.015 0.000 0.795 144 P CB 0.212 31.884 31.700 -0.046 0.000 0.775 145 H N -1.715 117.315 119.070 -0.067 0.000 2.486 145 H HA 0.223 4.780 4.556 0.001 0.000 0.284 145 H C 0.180 175.492 175.328 -0.027 0.000 1.103 145 H CA -0.390 55.632 56.048 -0.043 0.000 1.089 145 H CB 0.291 30.035 29.762 -0.030 0.000 1.603 145 H HN 0.010 nan 8.280 nan 0.000 0.557 146 N N 1.426 120.168 118.700 0.070 0.000 2.790 146 N HA 0.153 4.894 4.740 0.001 0.000 0.256 146 N C -1.704 173.814 175.510 0.014 0.000 1.409 146 N CA -0.134 52.937 53.050 0.035 0.000 0.799 146 N CB 0.648 39.149 38.487 0.023 0.000 1.170 146 N HN -0.074 nan 8.380 nan 0.000 0.507 147 V N 0.870 120.793 119.914 0.015 0.000 2.888 147 V HA 0.495 4.616 4.120 0.001 0.000 0.309 147 V C -0.529 175.585 176.094 0.034 0.000 1.114 147 V CA -0.852 61.454 62.300 0.009 0.000 0.940 147 V CB 2.404 34.218 31.823 -0.015 0.000 1.021 147 V HN 0.409 nan 8.190 nan 0.000 0.426 148 E N 2.037 122.258 120.200 0.036 0.000 2.234 148 E HA 0.744 5.095 4.350 0.001 0.000 0.266 148 E C -1.531 175.095 176.600 0.044 0.000 0.877 148 E CA -0.348 56.083 56.400 0.053 0.000 0.758 148 E CB 2.252 31.976 29.700 0.040 0.000 1.170 148 E HN 0.450 nan 8.360 nan 0.000 0.415 152 L N 3.710 124.767 121.223 -0.276 0.000 2.356 152 L HA 0.530 4.871 4.340 0.001 0.000 0.277 152 L C -0.026 176.943 176.870 0.164 0.000 0.996 152 L CA -0.289 54.578 54.840 0.045 0.000 0.822 152 L CB 1.593 43.660 42.059 0.012 0.000 1.256 152 L HN 0.624 nan 8.230 nan 0.000 0.413 153 E N 2.941 123.433 120.200 0.487 0.000 2.414 153 E HA -0.012 4.338 4.350 0.001 0.000 0.263 153 E C -0.725 176.045 176.600 0.283 0.000 1.000 153 E CA -0.400 56.311 56.400 0.517 0.000 0.914 153 E CB 0.554 30.544 29.700 0.482 0.000 0.948 153 E HN 0.557 nan 8.360 nan 0.000 0.444 154 D N 3.648 124.198 120.400 0.249 0.000 2.488 154 D HA -0.084 4.557 4.640 0.001 0.000 0.238 154 D C 0.826 177.186 176.300 0.100 0.000 1.138 154 D CA 0.413 54.498 54.000 0.142 0.000 0.873 154 D CB 0.917 41.779 40.800 0.104 0.000 1.183 154 D HN 0.599 nan 8.370 nan 0.000 0.458 155 E N 0.926 121.169 120.200 0.071 0.000 2.118 155 E HA -0.211 4.140 4.350 0.001 0.000 0.195 155 E C 1.502 178.129 176.600 0.045 0.000 0.992 155 E CA 1.213 57.646 56.400 0.055 0.000 0.804 155 E CB 0.179 29.904 29.700 0.041 0.000 0.741 155 E HN 0.464 nan 8.360 nan 0.000 0.458 156 S N -0.380 115.344 115.700 0.040 0.000 2.555 156 S HA -0.031 4.440 4.470 0.001 0.000 0.230 156 S C 1.494 176.109 174.600 0.025 0.000 0.978 156 S CA 0.552 58.769 58.200 0.029 0.000 0.934 156 S CB 0.090 63.303 63.200 0.023 0.000 0.766 156 S HN 0.159 nan 8.310 nan 0.000 0.533 157 K N 0.537 120.959 120.400 0.036 0.000 2.367 157 K HA 0.427 4.748 4.320 0.001 0.000 0.195 157 K C 0.833 177.450 176.600 0.028 0.000 1.060 157 K CA 0.326 56.630 56.287 0.029 0.000 1.022 157 K CB 0.452 32.975 32.500 0.038 0.000 0.894 157 K HN 0.418 nan 8.250 nan 0.000 0.540 158 A N 1.622 124.467 122.820 0.041 0.000 2.346 158 A HA 0.084 4.404 4.320 0.001 0.000 0.252 158 A C 0.935 178.518 177.584 -0.002 0.000 1.089 158 A CA -0.113 51.940 52.037 0.027 0.000 0.797 158 A CB 0.423 19.447 19.000 0.041 0.000 1.047 158 A HN -0.038 nan 8.150 nan 0.000 0.494 159 K N 0.073 120.454 120.400 -0.030 0.000 2.097 159 K HA -0.054 4.267 4.320 0.001 0.000 0.206 159 K C 0.854 177.476 176.600 0.037 0.000 1.049 159 K CA 1.686 57.958 56.287 -0.025 0.000 0.933 159 K CB -0.533 31.931 32.500 -0.059 0.000 0.717 159 K HN 0.971 nan 8.250 nan 0.000 0.442 160 S N -3.383 112.336 115.700 0.030 0.000 2.655 160 S HA 0.526 4.997 4.470 0.001 0.000 0.266 160 S C 0.503 175.132 174.600 0.049 0.000 1.149 160 S CA -0.222 58.014 58.200 0.060 0.000 0.818 160 S CB 1.065 64.325 63.200 0.100 0.000 1.130 160 S HN -0.006 nan 8.310 nan 0.000 0.476 161 A N 0.754 123.607 122.820 0.055 0.000 2.015 161 A HA 0.120 4.441 4.320 0.001 0.000 0.219 161 A C 1.884 179.501 177.584 0.055 0.000 1.163 161 A CA 1.432 53.498 52.037 0.048 0.000 0.646 161 A CB -1.177 17.849 19.000 0.043 0.000 0.806 161 A HN 1.343 nan 8.150 nan 0.000 0.448 162 I N -3.969 116.650 120.570 0.081 0.000 3.793 162 I HA 0.361 4.532 4.170 0.001 0.000 0.315 162 I C 0.401 176.583 176.117 0.109 0.000 1.275 162 I CA 0.192 61.558 61.300 0.110 0.000 1.214 162 I CB 0.390 38.481 38.000 0.153 0.000 1.018 162 I HN 0.102 nan 8.210 nan 0.000 0.439 163 L N 2.414 123.650 121.223 0.022 0.000 2.551 163 L HA 0.491 4.831 4.340 0.001 0.000 0.248 163 L C -0.520 176.297 176.870 -0.088 0.000 1.509 163 L CA -0.315 54.451 54.840 -0.123 0.000 0.842 163 L CB 0.390 42.197 42.059 -0.419 0.000 1.087 163 L HN 0.081 nan 8.230 nan 0.000 0.512 164 R N 2.078 122.562 120.500 -0.026 0.000 2.254 164 R HA 0.388 4.729 4.340 0.001 0.000 0.318 164 R C -0.131 176.169 176.300 -0.000 0.000 1.031 164 R CA -0.607 55.506 56.100 0.021 0.000 0.905 164 R CB 1.162 31.500 30.300 0.064 0.000 1.050 164 R HN 0.326 nan 8.270 nan 0.000 0.456 165 K N 3.808 124.211 120.400 0.005 0.000 2.414 165 K HA 0.063 4.384 4.320 0.001 0.000 0.272 165 K C 0.303 176.936 176.600 0.055 0.000 0.993 165 K CA 0.284 56.497 56.287 -0.124 0.000 0.964 165 K CB 0.510 32.860 32.500 -0.250 0.000 0.925 165 K HN 0.583 nan 8.250 nan 0.000 0.487 166 R N 1.717 122.164 120.500 -0.089 0.000 2.680 166 R HA 0.442 4.783 4.340 0.001 0.000 0.269 166 R C -2.064 174.334 176.300 0.164 0.000 1.026 166 R CA -0.987 55.211 56.100 0.163 0.000 0.889 166 R CB 0.633 30.995 30.300 0.103 0.000 1.241 166 R HN 0.448 nan 8.270 nan 0.000 0.463 167 L N 1.543 122.966 121.223 0.333 0.000 2.404 167 L HA 0.581 4.922 4.340 0.001 0.000 0.272 167 L C -1.118 175.755 176.870 0.004 0.000 0.980 167 L CA -0.357 54.581 54.840 0.162 0.000 0.836 167 L CB 1.657 43.826 42.059 0.185 0.000 1.238 167 L HN 0.708 nan 8.230 nan 0.000 0.408 168 R N 4.308 124.683 120.500 -0.208 0.000 2.599 168 R HA 0.654 4.994 4.340 0.001 0.000 0.295 168 R C -1.717 174.366 176.300 -0.361 0.000 0.963 168 R CA -0.595 55.401 56.100 -0.174 0.000 0.883 168 R CB 2.025 32.283 30.300 -0.069 0.000 1.171 168 R HN 0.488 nan 8.270 nan 0.000 0.450 169 Y N 0.939 121.177 120.300 -0.103 0.000 2.406 169 Y HA 0.308 4.859 4.550 0.001 0.000 0.340 169 Y C -0.056 175.836 175.900 -0.014 0.000 0.975 169 Y CA -1.013 57.017 58.100 -0.116 0.000 1.056 169 Y CB 1.842 40.094 38.460 -0.347 0.000 1.210 169 Y HN 0.211 nan 8.280 nan 0.000 0.448 170 K N 2.249 122.756 120.400 0.179 0.000 2.401 170 K HA 0.395 4.716 4.320 0.001 0.000 0.278 170 K C -0.618 176.078 176.600 0.160 0.000 1.018 170 K CA 0.149 56.508 56.287 0.121 0.000 0.981 170 K CB 0.524 33.073 32.500 0.082 0.000 0.933 170 K HN 0.602 nan 8.250 nan 0.000 0.477 171 T N 2.443 117.065 114.554 0.114 0.000 2.893 171 T HA 0.277 4.628 4.350 0.001 0.000 0.293 171 T C -0.747 173.925 174.700 -0.047 0.000 1.027 171 T CA -0.998 61.164 62.100 0.104 0.000 0.988 171 T CB 1.138 70.125 68.868 0.199 0.000 1.043 171 T HN 0.402 nan 8.240 nan 0.000 0.461 172 N N 2.325 120.930 118.700 -0.158 0.000 2.430 172 N HA 0.589 5.330 4.740 0.001 0.000 0.292 172 N C -0.119 175.268 175.510 -0.206 0.000 1.051 172 N CA -0.450 52.390 53.050 -0.351 0.000 0.917 172 N CB 1.704 39.777 38.487 -0.690 0.000 1.164 172 N HN 0.792 nan 8.380 nan 0.000 0.484 173 T N -1.275 113.212 114.554 -0.111 0.000 2.932 173 T HA 0.844 5.195 4.350 0.001 0.000 0.289 173 T C -0.259 174.370 174.700 -0.119 0.000 1.039 173 T CA -1.020 60.994 62.100 -0.144 0.000 1.024 173 T CB 1.895 70.636 68.868 -0.211 0.000 1.090 173 T HN 0.650 nan 8.240 nan 0.000 0.496 174 R N 0.640 121.028 120.500 -0.186 0.000 2.643 174 R HA 0.539 4.880 4.340 0.001 0.000 0.269 174 R C -1.778 174.426 176.300 -0.160 0.000 1.037 174 R CA -0.973 55.047 56.100 -0.133 0.000 0.894 174 R CB 0.760 31.066 30.300 0.010 0.000 1.238 174 R HN 0.480 nan 8.270 nan 0.000 0.459 175 F N 2.068 122.059 119.950 0.069 0.000 2.443 175 F HA 0.324 4.852 4.527 0.002 0.000 0.353 175 F C 0.609 176.509 175.800 0.166 0.000 1.101 175 F CA -0.427 57.647 58.000 0.123 0.000 1.226 175 F CB 0.788 39.848 39.000 0.101 0.000 1.140 175 F HN 0.261 nan 8.300 nan 0.000 0.557 176 I N 3.063 123.888 120.570 0.424 0.000 2.339 176 I HA 0.207 4.378 4.170 0.001 0.000 0.290 176 I C 0.227 176.565 176.117 0.367 0.000 0.994 176 I CA -0.871 60.638 61.300 0.348 0.000 1.191 176 I CB 0.945 39.142 38.000 0.328 0.000 1.343 176 I HN 0.638 nan 8.210 nan 0.000 0.458 177 E N 5.230 125.583 120.200 0.256 0.000 2.392 177 E HA 0.210 4.561 4.350 0.001 0.000 0.256 177 E C 0.027 176.686 176.600 0.098 0.000 1.145 177 E CA -0.761 55.739 56.400 0.166 0.000 0.929 177 E CB 0.916 30.675 29.700 0.097 0.000 0.998 177 E HN 0.252 nan 8.360 nan 0.000 0.442 178 R N 0.587 121.025 120.500 -0.104 0.000 2.756 178 R HA 0.328 4.668 4.340 0.001 0.000 0.264 178 R C 0.491 176.720 176.300 -0.118 0.000 1.026 178 R CA 0.499 56.378 56.100 -0.369 0.000 1.121 178 R CB 0.133 30.155 30.300 -0.463 0.000 0.999 178 R HN 0.844 nan 8.270 nan 0.000 0.449 179 G N -0.833 107.926 108.800 -0.067 0.000 2.339 179 G HA2 0.156 4.117 3.960 0.001 0.000 0.275 179 G HA3 0.156 4.117 3.960 0.001 0.000 0.275 179 G C 0.221 175.178 174.900 0.094 0.000 1.323 179 G CA -0.005 45.107 45.100 0.021 0.000 0.927 179 G HN 0.482 nan 8.290 nan 0.000 0.486 180 A N -0.392 122.473 122.820 0.075 0.000 1.865 180 A HA -0.006 4.315 4.320 0.001 0.000 0.217 180 A C 2.064 179.704 177.584 0.094 0.000 1.191 180 A CA 2.691 54.773 52.037 0.076 0.000 0.623 180 A CB -0.779 18.253 19.000 0.054 0.000 0.826 180 A HN 0.950 nan 8.150 nan 0.000 0.444 181 E N -1.387 118.875 120.200 0.104 0.000 2.051 181 E HA -0.214 4.137 4.350 0.001 0.000 0.192 181 E C 1.831 178.460 176.600 0.048 0.000 0.991 181 E CA 1.324 57.776 56.400 0.087 0.000 0.799 181 E CB -0.294 29.478 29.700 0.119 0.000 0.748 181 E HN 0.607 nan 8.360 nan 0.000 0.449 182 F N 1.878 121.802 119.950 -0.044 0.000 2.069 182 F HA -0.259 4.269 4.527 0.001 0.000 0.298 182 F C 1.858 177.638 175.800 -0.035 0.000 1.113 182 F CA 2.091 60.053 58.000 -0.063 0.000 1.214 182 F CB -0.088 38.908 39.000 -0.006 0.000 0.978 182 F HN 0.049 nan 8.300 nan 0.000 0.474 183 D N 0.224 120.813 120.400 0.315 0.000 2.144 183 D HA -0.187 4.454 4.640 0.001 0.000 0.199 183 D C 2.120 178.468 176.300 0.080 0.000 0.984 183 D CA 1.184 55.309 54.000 0.209 0.000 0.834 183 D CB -0.375 40.514 40.800 0.148 0.000 0.955 183 D HN 0.343 nan 8.370 nan 0.000 0.465 184 K N 0.500 120.922 120.400 0.035 0.000 2.057 184 K HA -0.049 4.272 4.320 0.001 0.000 0.206 184 K C 1.993 178.566 176.600 -0.044 0.000 1.050 184 K CA 1.142 57.433 56.287 0.007 0.000 0.935 184 K CB 0.025 32.534 32.500 0.015 0.000 0.715 184 K HN 0.014 nan 8.250 nan 0.000 0.439 185 A N 0.259 122.987 122.820 -0.154 0.000 1.898 185 A HA -0.122 4.199 4.320 0.001 0.000 0.216 185 A C 1.991 179.424 177.584 -0.250 0.000 1.181 185 A CA 1.081 52.960 52.037 -0.263 0.000 0.620 185 A CB -0.739 17.850 19.000 -0.685 0.000 0.819 185 A HN 0.426 nan 8.150 nan 0.000 0.442 186 F N 0.675 120.389 119.950 -0.394 0.000 2.146 186 F HA -0.160 4.368 4.527 0.001 0.000 0.298 186 F C 1.907 177.652 175.800 -0.091 0.000 1.096 186 F CA 1.785 59.589 58.000 -0.327 0.000 1.275 186 F CB 0.049 38.775 39.000 -0.457 0.000 1.008 186 F HN 0.215 nan 8.300 nan 0.000 0.480 187 D N -0.871 119.611 120.400 0.138 0.000 2.144 187 D HA -0.179 4.462 4.640 0.001 0.000 0.199 187 D C 2.410 178.735 176.300 0.042 0.000 0.984 187 D CA 1.340 55.401 54.000 0.102 0.000 0.834 187 D CB -0.511 40.328 40.800 0.066 0.000 0.955 187 D HN 0.207 nan 8.370 nan 0.000 0.465 188 S N -0.611 115.098 115.700 0.014 0.000 2.368 188 S HA -0.170 4.301 4.470 0.001 0.000 0.225 188 S C 1.835 176.441 174.600 0.009 0.000 1.030 188 S CA 0.597 58.799 58.200 0.002 0.000 0.999 188 S CB -0.412 62.786 63.200 -0.004 0.000 0.844 188 S HN 0.214 nan 8.310 nan 0.000 0.459 189 F N 1.973 121.805 119.950 -0.197 0.000 2.134 189 F HA 0.024 4.552 4.527 0.001 0.000 0.299 189 F C 1.865 177.557 175.800 -0.180 0.000 1.097 189 F CA 1.405 59.257 58.000 -0.247 0.000 1.264 189 F CB -0.411 38.282 39.000 -0.513 0.000 1.001 189 F HN 0.220 nan 8.300 nan 0.000 0.479 190 I N 0.117 120.635 120.570 -0.087 0.000 2.226 190 I HA -0.287 3.884 4.170 0.001 0.000 0.245 190 I C 2.488 178.529 176.117 -0.125 0.000 1.100 190 I CA 1.834 63.074 61.300 -0.100 0.000 1.374 190 I CB -0.560 37.478 38.000 0.063 0.000 1.057 190 I HN 0.275 nan 8.210 nan 0.000 0.413 191 E N 1.416 121.569 120.200 -0.079 0.000 2.047 191 E HA -0.291 4.060 4.350 0.001 0.000 0.191 191 E C 2.234 178.773 176.600 -0.103 0.000 0.987 191 E CA 1.363 57.722 56.400 -0.069 0.000 0.799 191 E CB 0.043 29.721 29.700 -0.037 0.000 0.752 191 E HN 0.302 nan 8.360 nan 0.000 0.449 192 K N -0.227 120.093 120.400 -0.132 0.000 2.025 192 K HA -0.115 4.206 4.320 0.001 0.000 0.207 192 K C 2.184 178.666 176.600 -0.196 0.000 1.049 192 K CA 1.896 58.102 56.287 -0.136 0.000 0.933 192 K CB -0.136 32.302 32.500 -0.102 0.000 0.714 192 K HN 0.257 nan 8.250 nan 0.000 0.438 193 T N -3.787 110.558 114.554 -0.347 0.000 3.043 193 T HA 0.175 4.525 4.350 0.001 0.000 0.263 193 T C 1.445 176.014 174.700 -0.220 0.000 1.094 193 T CA 0.845 62.733 62.100 -0.354 0.000 1.127 193 T CB 0.321 68.797 68.868 -0.652 0.000 0.905 193 T HN 0.439 nan 8.240 nan 0.000 0.490 194 G N 0.628 109.319 108.800 -0.181 0.000 2.232 194 G HA2 0.078 4.039 3.960 0.001 0.000 0.226 194 G HA3 0.078 4.039 3.960 0.001 0.000 0.226 194 G C 1.246 176.091 174.900 -0.093 0.000 0.996 194 G CA 0.386 45.421 45.100 -0.109 0.000 0.626 194 G HN 1.707 nan 8.290 nan 0.000 0.509 195 G N -0.404 108.316 108.800 -0.132 0.000 2.162 195 G HA2 0.181 4.142 3.960 0.001 0.000 0.260 195 G HA3 0.181 4.142 3.960 0.001 0.000 0.260 195 G C 0.918 175.810 174.900 -0.014 0.000 0.976 195 G CA 1.386 46.448 45.100 -0.064 0.000 0.655 195 G HN 2.313 nan 8.290 nan 0.000 0.533 196 A N -1.139 121.667 122.820 -0.023 0.000 2.298 196 A HA 0.909 5.230 4.320 0.001 0.000 0.302 196 A C 1.965 179.562 177.584 0.022 0.000 1.177 196 A CA 0.960 53.000 52.037 0.004 0.000 0.912 196 A CB 0.370 19.368 19.000 -0.003 0.000 1.331 196 A HN 2.200 nan 8.150 nan 0.000 0.504 197 G N -2.378 106.442 108.800 0.033 0.000 2.143 197 G HA2 0.226 4.187 3.960 0.001 0.000 0.248 197 G HA3 0.226 4.187 3.960 0.001 0.000 0.248 197 G C 1.510 176.454 174.900 0.073 0.000 0.991 197 G CA 1.148 46.279 45.100 0.051 0.000 0.689 197 G HN 2.710 nan 8.290 nan 0.000 0.522 198 G N -1.120 107.722 108.800 0.070 0.000 2.201 198 G HA2 -0.217 3.744 3.960 0.001 0.000 0.212 198 G HA3 -0.217 3.744 3.960 0.001 0.000 0.212 198 G C 1.271 176.230 174.900 0.098 0.000 0.994 198 G CA 0.521 45.667 45.100 0.078 0.000 0.644 198 G HN 1.046 nan 8.290 nan 0.000 0.508 199 I N 0.732 121.382 120.570 0.133 0.000 2.208 199 I HA -0.157 4.014 4.170 0.001 0.000 0.245 199 I C 2.784 179.040 176.117 0.232 0.000 1.097 199 I CA 1.973 63.406 61.300 0.223 0.000 1.363 199 I CB -0.277 37.862 38.000 0.232 0.000 1.051 199 I HN 0.181 nan 8.210 nan 0.000 0.413 200 K N 0.015 120.498 120.400 0.138 0.000 2.148 200 K HA -0.101 4.220 4.320 0.001 0.000 0.204 200 K C 2.086 178.692 176.600 0.009 0.000 1.050 200 K CA 1.624 57.956 56.287 0.076 0.000 0.942 200 K CB -0.231 32.298 32.500 0.048 0.000 0.724 200 K HN 0.293 nan 8.250 nan 0.000 0.446 201 T N 2.138 116.703 114.554 0.019 0.000 2.737 201 T HA -0.091 4.260 4.350 0.001 0.000 0.265 201 T C 1.916 176.584 174.700 -0.052 0.000 1.038 201 T CA 1.443 63.538 62.100 -0.008 0.000 1.144 201 T CB -0.240 68.636 68.868 0.015 0.000 0.866 201 T HN 0.379 nan 8.240 nan 0.000 0.434 202 I N 0.203 120.724 120.570 -0.082 0.000 2.614 202 I HA 0.006 4.176 4.170 0.001 0.000 0.258 202 I C 2.505 178.534 176.117 -0.145 0.000 1.189 202 I CA 1.190 62.317 61.300 -0.290 0.000 1.462 202 I CB -0.423 37.219 38.000 -0.597 0.000 1.092 202 I HN 0.045 nan 8.210 nan 0.000 0.442 203 R N 2.061 122.467 120.500 -0.156 0.000 2.127 203 R HA -0.033 4.308 4.340 0.001 0.000 0.238 203 R C 1.292 177.465 176.300 -0.212 0.000 1.134 203 R CA 1.151 56.945 56.100 -0.509 0.000 0.975 203 R CB -0.105 29.629 30.300 -0.943 0.000 0.865 203 R HN 0.583 nan 8.270 nan 0.000 0.447 207 D N -0.161 120.209 120.400 -0.050 0.000 2.355 207 D HA -0.005 4.636 4.640 0.001 0.000 0.218 207 D C 0.326 176.463 176.300 -0.272 0.000 1.004 207 D CA 0.105 54.001 54.000 -0.173 0.000 0.880 207 D CB -0.089 40.601 40.800 -0.183 0.000 0.911 207 D HN 0.035 nan 8.370 nan 0.000 0.528 208 F N 1.249 121.021 119.950 -0.296 0.000 2.385 208 F HA 0.306 4.833 4.527 0.001 0.000 0.336 208 F C 1.050 176.564 175.800 -0.475 0.000 1.100 208 F CA -0.373 57.384 58.000 -0.406 0.000 1.116 208 F CB 1.081 39.717 39.000 -0.608 0.000 1.166 208 F HN -0.147 nan 8.300 nan 0.000 0.511 209 H N 3.215 122.282 119.070 -0.006 0.000 2.637 209 H HA 0.331 4.888 4.556 0.001 0.000 0.363 209 H C -1.208 174.350 175.328 0.383 0.000 1.131 209 H CA -0.995 55.236 56.048 0.305 0.000 1.183 209 H CB 2.608 32.681 29.762 0.519 0.000 1.637 209 H HN 0.399 nan 8.280 nan 0.000 0.531 210 L N 3.701 125.340 121.223 0.694 0.000 2.305 210 L HA 0.365 4.706 4.340 0.001 0.000 0.281 210 L C -0.703 176.407 176.870 0.400 0.000 1.085 210 L CA -0.074 55.075 54.840 0.514 0.000 0.813 210 L CB 0.158 42.381 42.059 0.274 0.000 1.157 210 L HN 0.463 nan 8.230 nan 0.000 0.436 211 I N 5.334 126.062 120.570 0.264 0.000 2.447 211 I HA 0.483 4.654 4.170 0.001 0.000 0.287 211 I C -0.021 176.182 176.117 0.144 0.000 1.023 211 I CA -0.769 60.582 61.300 0.085 0.000 1.083 211 I CB 1.778 39.689 38.000 -0.149 0.000 1.245 211 I HN 0.757 nan 8.210 nan 0.000 0.434 212 A N 7.685 130.576 122.820 0.118 0.000 2.388 212 A HA 0.714 5.035 4.320 0.001 0.000 0.257 212 A C -0.463 177.000 177.584 -0.203 0.000 1.095 212 A CA -0.235 51.764 52.037 -0.064 0.000 0.791 212 A CB 0.413 19.353 19.000 -0.100 0.000 1.029 212 A HN 0.707 nan 8.150 nan 0.000 0.489 213 L N 1.908 122.928 121.223 -0.339 0.000 2.296 213 L HA 0.407 4.748 4.340 0.001 0.000 0.286 213 L C -0.660 175.889 176.870 -0.535 0.000 1.023 213 L CA -0.694 53.913 54.840 -0.387 0.000 0.812 213 L CB 1.665 43.452 42.059 -0.453 0.000 1.223 213 L HN 0.672 nan 8.230 nan 0.000 0.421 214 D N 3.140 123.312 120.400 -0.381 0.000 2.461 214 D HA 0.304 4.944 4.640 0.001 0.000 0.240 214 D C -0.719 175.457 176.300 -0.207 0.000 1.094 214 D CA -0.416 53.386 54.000 -0.331 0.000 0.868 214 D CB 0.658 41.330 40.800 -0.214 0.000 1.062 214 D HN -0.015 nan 8.370 nan 0.000 0.530 215 F N 3.170 122.990 119.950 -0.217 0.000 2.484 215 F HA 0.247 4.775 4.527 0.001 0.000 0.360 215 F C 1.468 177.185 175.800 -0.139 0.000 1.101 215 F CA -0.284 57.551 58.000 -0.276 0.000 1.251 215 F CB 0.618 39.164 39.000 -0.755 0.000 1.132 215 F HN 0.150 nan 8.300 nan 0.000 0.570 216 K N 1.475 121.986 120.400 0.185 0.000 4.267 216 K HA 0.246 4.567 4.320 0.001 0.000 0.252 216 K C -0.283 176.438 176.600 0.201 0.000 1.021 216 K CA -0.522 55.843 56.287 0.130 0.000 1.869 216 K CB -0.414 32.127 32.500 0.069 0.000 3.055 216 K HN 0.344 nan 8.250 nan 0.000 0.788 217 E N 0.514 120.805 120.200 0.152 0.000 2.414 217 E HA 0.316 4.667 4.350 0.001 0.000 0.263 217 E C 0.094 176.796 176.600 0.170 0.000 1.000 217 E CA 0.321 56.804 56.400 0.138 0.000 0.914 217 E CB 0.442 30.188 29.700 0.077 0.000 0.948 217 E HN 0.532 nan 8.360 nan 0.000 0.444 218 G N 1.563 110.427 108.800 0.106 0.000 2.533 218 G HA2 0.619 4.580 3.960 0.001 0.000 0.304 218 G HA3 0.619 4.580 3.960 0.001 0.000 0.304 218 G C -1.215 173.602 174.900 -0.138 0.000 1.263 218 G CA -0.860 44.147 45.100 -0.156 0.000 0.964 218 G HN 0.304 nan 8.290 nan 0.000 0.479 219 R N 0.093 120.473 120.500 -0.200 0.000 2.502 219 R HA 0.628 4.969 4.340 0.001 0.000 0.300 219 R C -2.266 174.030 176.300 -0.007 0.000 0.984 219 R CA -1.060 55.005 56.100 -0.059 0.000 0.882 219 R CB 0.997 31.269 30.300 -0.047 0.000 1.180 219 R HN 0.339 nan 8.270 nan 0.000 0.444 220 F N 5.204 125.100 119.950 -0.091 0.000 2.467 220 F HA 0.654 5.182 4.527 0.001 0.000 0.336 220 F C -1.360 174.449 175.800 0.015 0.000 1.123 220 F CA -1.048 56.898 58.000 -0.089 0.000 0.964 220 F CB 1.749 40.689 39.000 -0.099 0.000 1.136 220 F HN 0.265 nan 8.300 nan 0.000 0.447 221 V N 7.429 127.043 119.914 -0.499 0.000 2.407 221 V HA 0.306 4.427 4.120 0.001 0.000 0.291 221 V C -0.101 175.510 176.094 -0.805 0.000 1.018 221 V CA -0.698 61.318 62.300 -0.474 0.000 0.842 221 V CB 1.506 33.191 31.823 -0.230 0.000 0.996 221 V HN 0.813 nan 8.190 nan 0.000 0.426 222 K N 2.773 122.742 120.400 -0.718 0.000 2.402 222 K HA 0.660 4.981 4.320 0.001 0.000 0.204 222 K C 0.525 176.928 176.600 -0.330 0.000 1.056 222 K CA 0.155 56.062 56.287 -0.632 0.000 1.069 222 K CB 1.552 33.671 32.500 -0.634 0.000 0.888 222 K HN 0.784 nan 8.250 nan 0.000 0.546 223 G N 0.606 109.252 108.800 -0.256 0.000 2.506 223 G HA2 0.389 4.350 3.960 0.001 0.000 0.292 223 G HA3 0.389 4.350 3.960 0.001 0.000 0.292 223 G C -1.733 173.097 174.900 -0.117 0.000 1.425 223 G CA -1.062 43.895 45.100 -0.237 0.000 0.788 223 G HN 0.005 nan 8.290 nan 0.000 0.490 224 F N 1.292 121.292 119.950 0.082 0.000 2.543 224 F HA 0.440 4.967 4.527 0.001 0.000 0.375 224 F C 1.586 177.524 175.800 0.231 0.000 1.075 224 F CA 0.915 59.007 58.000 0.153 0.000 1.225 224 F CB 1.015 40.117 39.000 0.169 0.000 1.099 224 F HN 1.288 nan 8.300 nan 0.000 0.561 225 G N 2.968 111.979 108.800 0.351 0.000 2.179 225 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 225 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 225 G C 0.115 175.114 174.900 0.165 0.000 1.010 225 G CA -0.118 45.096 45.100 0.190 0.000 0.736 225 G HN 0.668 nan 8.290 nan 0.000 0.513 226 Q N -0.470 119.383 119.800 0.088 0.000 3.075 226 Q HA 0.611 4.952 4.340 0.001 0.000 0.318 226 Q C 0.102 176.016 176.000 -0.142 0.000 0.907 226 Q CA 0.205 56.006 55.803 -0.004 0.000 0.882 226 Q CB 1.410 30.193 28.738 0.075 0.000 1.386 226 Q HN 0.726 nan 8.270 nan 0.000 0.408 227 A N 1.176 123.819 122.820 -0.294 0.000 2.337 227 A HA 0.839 5.159 4.320 0.001 0.000 0.329 227 A C -1.412 175.860 177.584 -0.520 0.000 1.146 227 A CA -0.319 51.556 52.037 -0.269 0.000 0.800 227 A CB 0.800 19.689 19.000 -0.184 0.000 1.220 227 A HN 0.437 nan 8.150 nan 0.000 0.472 228 Y N 0.242 120.573 120.300 0.052 0.000 2.524 228 Y HA 0.439 4.989 4.550 0.001 0.000 0.347 228 Y C -0.605 175.323 175.900 0.047 0.000 1.005 228 Y CA -0.898 57.258 58.100 0.094 0.000 1.025 228 Y CB 2.173 40.739 38.460 0.176 0.000 1.275 228 Y HN 0.578 nan 8.280 nan 0.000 0.460 229 D N 2.536 123.037 120.400 0.169 0.000 2.163 229 D HA 0.586 5.227 4.640 0.001 0.000 0.248 229 D C -0.685 175.685 176.300 0.117 0.000 1.035 229 D CA -0.046 54.011 54.000 0.096 0.000 0.872 229 D CB 1.857 42.686 40.800 0.049 0.000 1.183 229 D HN 0.394 nan 8.370 nan 0.000 0.445 230 I N 1.638 122.259 120.570 0.085 0.000 2.608 230 I HA 0.438 4.609 4.170 0.001 0.000 0.295 230 I C -1.144 175.041 176.117 0.112 0.000 1.049 230 I CA -1.028 60.330 61.300 0.097 0.000 1.063 230 I CB 2.368 40.424 38.000 0.093 0.000 1.248 230 I HN 0.016 nan 8.210 nan 0.000 0.424 231 L N 5.244 126.530 121.223 0.106 0.000 2.661 231 L HA 0.683 5.023 4.340 0.001 0.000 0.263 231 L C 0.135 177.054 176.870 0.081 0.000 0.956 231 L CA 0.565 55.465 54.840 0.099 0.000 0.918 231 L CB 1.111 43.213 42.059 0.073 0.000 1.280 231 L HN 0.897 nan 8.230 nan 0.000 0.416 232 G N 4.298 113.149 108.800 0.084 0.000 2.591 232 G HA2 -0.358 3.603 3.960 0.001 0.000 0.298 232 G HA3 -0.358 3.603 3.960 0.001 0.000 0.298 232 G C 0.333 175.267 174.900 0.056 0.000 1.195 232 G CA 0.645 45.780 45.100 0.058 0.000 0.989 232 G HN 1.140 nan 8.290 nan 0.000 0.551 233 D N 1.028 121.452 120.400 0.040 0.000 2.342 233 D HA 0.197 4.838 4.640 0.001 0.000 0.221 233 D C 0.393 176.713 176.300 0.034 0.000 1.101 233 D CA 0.327 54.347 54.000 0.033 0.000 0.837 233 D CB 0.167 40.980 40.800 0.022 0.000 0.938 233 D HN 0.273 nan 8.370 nan 0.000 0.508 234 K N 0.858 121.285 120.400 0.045 0.000 2.138 234 K HA 0.544 4.865 4.320 0.001 0.000 0.263 234 K C -0.396 176.242 176.600 0.064 0.000 0.965 234 K CA -0.834 55.483 56.287 0.050 0.000 0.868 234 K CB 2.536 35.066 32.500 0.051 0.000 1.083 234 K HN 0.197 nan 8.250 nan 0.000 0.443 235 I N 0.364 120.977 120.570 0.073 0.000 2.619 235 I HA 0.586 4.757 4.170 0.001 0.000 0.292 235 I C -1.541 174.670 176.117 0.158 0.000 1.100 235 I CA -0.600 60.763 61.300 0.105 0.000 1.043 235 I CB 1.909 39.945 38.000 0.060 0.000 1.239 235 I HN 0.671 nan 8.210 nan 0.000 0.420 236 A N 5.488 128.436 122.820 0.213 0.000 2.449 236 A HA 0.500 4.821 4.320 0.001 0.000 0.302 236 A C -1.731 176.036 177.584 0.305 0.000 1.048 236 A CA -0.437 51.741 52.037 0.235 0.000 0.708 236 A CB 1.071 20.151 19.000 0.134 0.000 1.274 236 A HN 0.682 nan 8.150 nan 0.000 0.410 237 Y N 2.521 122.917 120.300 0.160 0.000 2.511 237 Y HA 0.291 4.842 4.550 0.001 0.000 0.332 237 Y C 0.881 176.714 175.900 -0.113 0.000 1.177 237 Y CA 0.250 58.298 58.100 -0.088 0.000 1.422 237 Y CB 1.004 39.435 38.460 -0.049 0.000 1.271 237 Y HN 0.321 nan 8.280 nan 0.000 0.550 238 V N 4.566 124.034 119.914 -0.742 0.000 2.878 238 V HA 0.036 4.157 4.120 0.001 0.000 0.250 238 V C 1.499 177.136 176.094 -0.763 0.000 1.075 238 V CA 1.544 63.487 62.300 -0.595 0.000 1.096 238 V CB -0.297 31.297 31.823 -0.381 0.000 0.724 238 V HN 0.999 nan 8.190 nan 0.000 0.467 239 G N -0.585 107.342 108.800 -1.456 0.000 4.420 239 G HA2 0.103 4.064 3.960 0.001 0.000 0.299 239 G HA3 0.103 4.064 3.960 0.001 0.000 0.299 239 G C 0.375 175.062 174.900 -0.356 0.000 1.343 239 G CA -0.230 44.403 45.100 -0.778 0.000 1.272 239 G HN 0.255 nan 8.290 nan 0.000 0.610 240 D N 0.711 120.986 120.400 -0.207 0.000 2.309 240 D HA -0.066 4.575 4.640 0.001 0.000 0.212 240 D C 1.839 178.149 176.300 0.017 0.000 0.968 240 D CA 0.864 54.909 54.000 0.074 0.000 0.882 240 D CB 0.405 41.239 40.800 0.057 0.000 0.918 240 D HN 0.413 nan 8.370 nan 0.000 0.503 241 K N 0.367 120.728 120.400 -0.064 0.000 2.417 241 K HA 0.286 4.606 4.320 0.001 0.000 0.196 241 K C 1.014 177.665 176.600 0.084 0.000 1.023 241 K CA 0.078 56.310 56.287 -0.091 0.000 1.122 241 K CB 0.852 33.120 32.500 -0.386 0.000 0.850 241 K HN 0.053 nan 8.250 nan 0.000 0.521 242 G N 2.425 111.267 108.800 0.070 0.000 2.855 242 G HA2 -0.279 3.681 3.960 0.001 0.000 0.352 242 G HA3 -0.279 3.681 3.960 0.001 0.000 0.352 242 G C -0.494 174.430 174.900 0.040 0.000 1.415 242 G CA -0.791 44.338 45.100 0.048 0.000 0.871 242 G HN 0.390 nan 8.290 nan 0.000 0.543 243 N N 1.247 119.911 118.700 -0.059 0.000 2.034 243 N HA -0.011 4.730 4.740 0.001 0.000 0.293 243 N C -0.416 174.952 175.510 -0.237 0.000 1.336 243 N CA 0.059 53.050 53.050 -0.100 0.000 0.819 243 N CB 0.837 39.299 38.487 -0.042 0.000 1.071 243 N HN 0.382 nan 8.380 nan 0.000 0.495 244 P HA 0.036 nan 4.420 nan 0.000 0.264 244 P C -0.066 176.910 177.300 -0.541 0.000 1.259 244 P CA 0.316 63.038 63.100 -0.629 0.000 0.841 244 P CB 0.309 31.753 31.700 -0.427 0.000 1.232 245 H N 1.433 120.345 119.070 -0.264 0.000 2.703 245 H HA 0.118 4.675 4.556 0.001 0.000 0.377 245 H C 1.146 176.292 175.328 -0.302 0.000 1.392 245 H CA 0.469 56.349 56.048 -0.280 0.000 1.458 245 H CB 0.007 29.645 29.762 -0.206 0.000 1.529 245 H HN 0.069 nan 8.280 nan 0.000 0.619 246 N N 0.044 118.602 118.700 -0.236 0.000 2.708 246 N HA -0.237 4.504 4.740 0.001 0.000 0.251 246 N C -0.327 175.137 175.510 -0.077 0.000 1.123 246 N CA 1.065 54.001 53.050 -0.190 0.000 0.739 246 N CB -1.402 37.060 38.487 -0.042 0.000 1.113 246 N HN 0.619 nan 8.380 nan 0.000 0.561 247 F N -3.018 116.898 119.950 -0.057 0.000 3.093 247 F HA -0.287 4.241 4.527 0.001 0.000 0.287 247 F C 1.278 177.018 175.800 -0.100 0.000 0.882 247 F CA 0.526 58.483 58.000 -0.071 0.000 1.063 247 F CB -2.194 36.788 39.000 -0.030 0.000 1.097 247 F HN 0.328 nan 8.300 nan 0.000 0.604 248 A N -0.646 122.113 122.820 -0.101 0.000 2.475 248 A HA 0.460 4.781 4.320 0.001 0.000 0.239 248 A C 0.684 178.197 177.584 -0.118 0.000 1.087 248 A CA 1.045 52.997 52.037 -0.141 0.000 0.779 248 A CB 0.051 18.869 19.000 -0.303 0.000 1.036 248 A HN 0.788 nan 8.150 nan 0.000 0.506 249 H N 0.000 119.093 119.070 0.038 0.000 2.539 249 H HA 0.000 4.557 4.556 0.001 0.000 0.296 249 H CA 0.000 56.060 56.048 0.020 0.000 1.023 249 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496