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 2z5f_1_B DATA FIRST_RESID 4 DATA SEQUENCE PKDILRKDLK LVHGYPMTCA FASNWEKIEQ FHSRPDDIVI ATYPKSGTTW DATA SEQUENCE VSEIIDMILN DGDIEKCKRG FITEKVPMLE MTLPGLRTSG IEQLEKNPSP DATA SEQUENCE RIVKTHLPTD LLPKSFWENN CKMIYLARNA KDVSVSYYHF DLMNNLQPFP DATA SEQUENCE GTWEEYLEKF LTGKVAYGSW FTHVKNWWKR KEEHPILFLY YEDMKENPKE DATA SEQUENCE EIKKIIRFLE KNLNDEILDR IIHHTSFEVM KDNPLVNYTH LPTTVMDHSK DATA SEQUENCE SPFMRKGTAG DWKNYFTVAQ NEKFDAIYET EMSKTALQFR TEI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.295 177.300 -0.008 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 5 K N 0.511 120.908 120.400 -0.005 0.000 2.362 5 K HA -0.133 4.621 4.320 0.724 0.000 0.202 5 K C 0.771 177.366 176.600 -0.008 0.000 1.045 5 K CA 1.394 57.677 56.287 -0.007 0.000 0.936 5 K CB -0.145 32.355 32.500 0.001 0.000 0.747 5 K HN 0.331 nan 8.250 nan 0.000 0.467 6 D N 0.403 120.801 120.400 -0.005 0.000 2.234 6 D HA -0.071 5.003 4.640 0.724 0.000 0.205 6 D C 1.600 177.892 176.300 -0.013 0.000 0.962 6 D CA 0.894 54.892 54.000 -0.003 0.000 0.855 6 D CB 0.165 40.969 40.800 0.006 0.000 0.951 6 D HN 0.427 nan 8.370 nan 0.000 0.500 7 I N -2.889 117.668 120.570 -0.022 0.000 4.082 7 I HA 0.214 4.818 4.170 0.724 0.000 0.337 7 I C -0.109 175.960 176.117 -0.080 0.000 1.352 7 I CA -0.192 61.083 61.300 -0.042 0.000 1.097 7 I CB 0.262 38.246 38.000 -0.027 0.000 1.048 7 I HN -0.273 nan 8.210 nan 0.000 0.393 8 L N 3.406 124.582 121.223 -0.077 0.000 2.276 8 L HA 0.483 5.257 4.340 0.724 0.000 0.286 8 L C 0.369 177.149 176.870 -0.150 0.000 1.061 8 L CA -0.716 54.055 54.840 -0.115 0.000 0.807 8 L CB 0.768 42.775 42.059 -0.087 0.000 1.177 8 L HN 0.279 nan 8.230 nan 0.000 0.429 9 R N 0.856 121.207 120.500 -0.249 0.000 3.641 9 R HA -0.138 4.636 4.340 0.724 0.000 0.286 9 R C -0.403 175.779 176.300 -0.198 0.000 1.153 9 R CA 0.522 56.403 56.100 -0.365 0.000 0.775 9 R CB -1.702 28.262 30.300 -0.560 0.000 1.215 9 R HN 0.538 nan 8.270 nan 0.000 0.474 10 K N 1.181 121.497 120.400 -0.140 0.000 2.087 10 K HA 0.254 5.009 4.320 0.724 0.000 0.255 10 K C 0.514 177.073 176.600 -0.067 0.000 0.988 10 K CA -0.667 55.575 56.287 -0.075 0.000 0.915 10 K CB 0.712 33.175 32.500 -0.062 0.000 1.043 10 K HN -0.047 nan 8.250 nan 0.000 0.457 11 D N 1.105 121.486 120.400 -0.032 0.000 2.368 11 D HA 0.059 5.133 4.640 0.724 0.000 0.240 11 D C 0.548 176.826 176.300 -0.037 0.000 1.169 11 D CA -0.049 53.937 54.000 -0.023 0.000 0.906 11 D CB 0.591 41.386 40.800 -0.007 0.000 1.187 11 D HN 0.198 nan 8.370 nan 0.000 0.435 12 L N 1.169 122.374 121.223 -0.031 0.000 2.461 12 L HA 0.090 4.864 4.340 0.724 0.000 0.272 12 L C 1.033 177.885 176.870 -0.030 0.000 1.197 12 L CA 0.366 55.186 54.840 -0.034 0.000 0.836 12 L CB 0.196 42.244 42.059 -0.017 0.000 1.105 12 L HN 0.049 nan 8.230 nan 0.000 0.477 13 K N 3.159 123.538 120.400 -0.036 0.000 2.259 13 K HA 0.535 5.289 4.320 0.724 0.000 0.252 13 K C -1.013 175.557 176.600 -0.050 0.000 0.936 13 K CA -0.820 55.444 56.287 -0.037 0.000 0.810 13 K CB 2.138 34.619 32.500 -0.031 0.000 1.143 13 K HN 0.411 nan 8.250 nan 0.000 0.427 14 L N 2.830 124.020 121.223 -0.055 0.000 2.319 14 L HA 0.264 5.038 4.340 0.724 0.000 0.280 14 L C -0.492 176.308 176.870 -0.117 0.000 1.099 14 L CA -0.707 54.094 54.840 -0.066 0.000 0.828 14 L CB 0.847 42.869 42.059 -0.062 0.000 1.150 14 L HN 0.230 nan 8.230 nan 0.000 0.442 15 V N 3.282 123.111 119.914 -0.141 0.000 2.443 15 V HA 0.280 4.834 4.120 0.724 0.000 0.293 15 V C 0.159 176.196 176.094 -0.095 0.000 1.021 15 V CA -0.598 61.535 62.300 -0.277 0.000 0.848 15 V CB 0.998 32.453 31.823 -0.613 0.000 0.998 15 V HN 0.821 nan 8.190 nan 0.000 0.424 16 H N 3.464 122.462 119.070 -0.120 0.000 2.820 16 H HA -0.224 4.766 4.556 0.723 0.000 0.295 16 H C 1.547 176.818 175.328 -0.095 0.000 1.187 16 H CA 1.285 57.313 56.048 -0.034 0.000 1.144 16 H CB -0.957 28.846 29.762 0.068 0.000 1.354 16 H HN 1.445 nan 8.280 nan 0.000 0.395 17 G N -1.040 107.714 108.800 -0.077 0.000 2.162 17 G HA2 -0.341 4.053 3.960 0.724 0.000 0.260 17 G HA3 -0.341 4.053 3.960 0.724 0.000 0.260 17 G C -0.226 174.498 174.900 -0.293 0.000 0.976 17 G CA 0.551 45.538 45.100 -0.188 0.000 0.655 17 G HN 0.497 nan 8.290 nan 0.000 0.533 18 Y N 0.556 120.861 120.300 0.008 0.000 2.328 18 Y HA 0.513 5.496 4.550 0.722 0.000 0.337 18 Y C -1.987 173.895 175.900 -0.031 0.000 1.008 18 Y CA -2.676 55.438 58.100 0.024 0.000 1.129 18 Y CB 1.689 40.182 38.460 0.055 0.000 1.185 18 Y HN -0.061 nan 8.280 nan 0.000 0.476 19 P HA 0.101 nan 4.420 nan 0.000 0.267 19 P C -0.629 176.685 177.300 0.023 0.000 1.205 19 P CA 0.357 63.494 63.100 0.061 0.000 0.765 19 P CB 0.465 32.209 31.700 0.072 0.000 0.828 20 M N 1.420 120.993 119.600 -0.045 0.000 2.386 20 M HA 0.204 5.118 4.480 0.724 0.000 0.293 20 M C -0.236 176.015 176.300 -0.080 0.000 1.120 20 M CA -0.459 54.771 55.300 -0.116 0.000 0.909 20 M CB 1.562 34.083 32.600 -0.133 0.000 1.661 20 M HN 0.131 nan 8.290 nan 0.000 0.452 21 T N 1.162 115.653 114.554 -0.105 0.000 2.830 21 T HA -0.091 4.693 4.350 0.724 0.000 0.282 21 T C 1.469 176.068 174.700 -0.168 0.000 1.024 21 T CA 0.175 62.156 62.100 -0.197 0.000 1.144 21 T CB 0.204 68.779 68.868 -0.488 0.000 1.035 21 T HN 0.955 nan 8.240 nan 0.000 0.507 22 C N 3.404 122.618 119.300 -0.144 0.000 2.401 22 C HA -0.130 4.764 4.460 0.724 0.000 0.276 22 C C 2.901 177.863 174.990 -0.046 0.000 1.233 22 C CA 1.211 60.184 59.018 -0.075 0.000 1.753 22 C CB -1.579 26.118 27.740 -0.072 0.000 2.029 22 C HN 1.015 nan 8.230 nan 0.000 0.478 23 A N -0.090 122.643 122.820 -0.144 0.000 1.908 23 A HA -0.066 4.688 4.320 0.724 0.000 0.218 23 A C 1.810 179.533 177.584 0.230 0.000 1.181 23 A CA 1.959 53.971 52.037 -0.042 0.000 0.627 23 A CB -0.857 18.042 19.000 -0.168 0.000 0.818 23 A HN 0.640 nan 8.150 nan 0.000 0.445 24 F N -0.515 119.515 119.950 0.133 0.000 2.743 24 F HA 0.301 5.262 4.527 0.724 0.000 0.297 24 F C 2.430 178.423 175.800 0.322 0.000 1.131 24 F CA -0.391 57.735 58.000 0.211 0.000 1.426 24 F CB -1.063 38.081 39.000 0.241 0.000 1.116 24 F HN 0.244 nan 8.300 nan 0.000 0.583 25 A N -0.752 122.276 122.820 0.346 0.000 2.209 25 A HA 0.039 4.793 4.320 0.724 0.000 0.212 25 A C 1.469 179.226 177.584 0.287 0.000 1.158 25 A CA 0.517 52.702 52.037 0.246 0.000 0.742 25 A CB -0.582 18.461 19.000 0.072 0.000 0.790 25 A HN 0.185 nan 8.150 nan 0.000 0.472 26 S N 0.312 116.193 115.700 0.302 0.000 2.672 26 S HA 0.369 5.273 4.470 0.724 0.000 0.276 26 S C 0.423 175.192 174.600 0.283 0.000 1.207 26 S CA -0.559 57.791 58.200 0.250 0.000 1.002 26 S CB 0.467 63.769 63.200 0.169 0.000 0.998 26 S HN 0.554 nan 8.310 nan 0.000 0.542 27 N N 0.598 119.427 118.700 0.216 0.000 2.710 27 N HA -0.184 4.991 4.740 0.724 0.000 0.249 27 N C 0.201 175.827 175.510 0.193 0.000 1.059 27 N CA 0.536 53.689 53.050 0.172 0.000 0.720 27 N CB -1.066 37.485 38.487 0.107 0.000 0.983 27 N HN 0.775 nan 8.380 nan 0.000 0.544 28 W N 1.383 122.743 121.300 0.099 0.000 2.364 28 W HA -0.196 4.898 4.660 0.723 0.000 0.281 28 W C 1.717 178.311 176.519 0.125 0.000 1.219 28 W CA 1.763 59.181 57.345 0.122 0.000 1.220 28 W CB 0.230 29.776 29.460 0.143 0.000 1.127 28 W HN 0.390 nan 8.180 nan 0.000 0.556 29 E N 0.536 120.880 120.200 0.240 0.000 2.097 29 E HA -0.264 4.520 4.350 0.724 0.000 0.196 29 E C 1.717 178.360 176.600 0.073 0.000 1.000 29 E CA 1.361 57.856 56.400 0.159 0.000 0.804 29 E CB -1.011 28.771 29.700 0.136 0.000 0.740 29 E HN 0.300 nan 8.360 nan 0.000 0.454 30 K N 0.459 120.878 120.400 0.033 0.000 2.063 30 K HA -0.074 4.680 4.320 0.724 0.000 0.208 30 K C 2.398 178.982 176.600 -0.028 0.000 1.048 30 K CA 1.526 57.817 56.287 0.006 0.000 0.928 30 K CB -0.181 32.317 32.500 -0.003 0.000 0.713 30 K HN 0.176 nan 8.250 nan 0.000 0.442 31 I N 0.546 121.000 120.570 -0.193 0.000 2.233 31 I HA -0.209 4.395 4.170 0.724 0.000 0.243 31 I C 2.427 178.471 176.117 -0.122 0.000 1.093 31 I CA 1.035 62.153 61.300 -0.304 0.000 1.380 31 I CB -0.160 37.322 38.000 -0.864 0.000 1.067 31 I HN 0.193 nan 8.210 nan 0.000 0.413 32 E N 0.913 121.059 120.200 -0.090 0.000 2.097 32 E HA -0.293 4.491 4.350 0.724 0.000 0.196 32 E C 1.916 178.575 176.600 0.098 0.000 1.000 32 E CA 1.475 57.924 56.400 0.081 0.000 0.804 32 E CB 0.029 29.841 29.700 0.187 0.000 0.740 32 E HN 0.571 nan 8.360 nan 0.000 0.454 33 Q N -0.205 119.654 119.800 0.097 0.000 2.320 33 Q HA 0.014 4.788 4.340 0.724 0.000 0.201 33 Q C 0.065 176.167 176.000 0.170 0.000 0.910 33 Q CA -0.408 55.463 55.803 0.113 0.000 0.946 33 Q CB -0.209 28.594 28.738 0.107 0.000 1.062 33 Q HN 0.134 nan 8.270 nan 0.000 0.503 34 F N 3.275 123.222 119.950 -0.006 0.000 2.608 34 F HA -0.030 4.932 4.527 0.725 0.000 0.380 34 F C 0.052 175.843 175.800 -0.015 0.000 1.083 34 F CA 0.211 58.196 58.000 -0.024 0.000 1.266 34 F CB 0.459 39.407 39.000 -0.087 0.000 1.076 34 F HN 0.132 nan 8.300 nan 0.000 0.574 35 H N 5.012 123.496 119.070 -0.977 0.000 2.782 35 H HA 0.220 5.210 4.556 0.723 0.000 0.285 35 H C 0.376 175.084 175.328 -1.035 0.000 1.093 35 H CA -0.637 54.931 56.048 -0.799 0.000 1.410 35 H CB 0.603 30.046 29.762 -0.532 0.000 1.439 35 H HN 0.677 nan 8.280 nan 0.000 0.469 36 S N 4.517 119.855 115.700 -0.603 0.000 2.614 36 S HA 0.367 5.271 4.470 0.724 0.000 0.265 36 S C 0.270 174.751 174.600 -0.199 0.000 1.303 36 S CA -0.858 57.088 58.200 -0.424 0.000 1.000 36 S CB 1.623 64.456 63.200 -0.613 0.000 0.935 36 S HN 0.616 nan 8.310 nan 0.000 0.551 37 R N 0.781 121.251 120.500 -0.049 0.000 2.711 37 R HA 0.408 5.182 4.340 0.724 0.000 0.284 37 R C -1.866 174.453 176.300 0.031 0.000 0.968 37 R CA -2.473 53.618 56.100 -0.016 0.000 0.924 37 R CB 1.280 31.584 30.300 0.005 0.000 1.162 37 R HN 0.467 nan 8.270 nan 0.000 0.465 38 P HA -0.208 nan 4.420 nan 0.000 0.217 38 P C 0.220 177.547 177.300 0.045 0.000 1.148 38 P CA 1.545 64.665 63.100 0.035 0.000 0.828 38 P CB 0.152 31.859 31.700 0.012 0.000 0.783 39 D N -1.538 118.884 120.400 0.036 0.000 2.342 39 D HA 0.015 5.089 4.640 0.724 0.000 0.221 39 D C -0.065 176.270 176.300 0.057 0.000 1.101 39 D CA -0.289 53.729 54.000 0.029 0.000 0.837 39 D CB -0.852 39.953 40.800 0.007 0.000 0.938 39 D HN 0.017 nan 8.370 nan 0.000 0.508 40 D N 0.797 121.263 120.400 0.111 0.000 2.443 40 D HA 0.168 5.243 4.640 0.724 0.000 0.239 40 D C 0.286 176.662 176.300 0.127 0.000 1.136 40 D CA 0.125 54.221 54.000 0.159 0.000 0.879 40 D CB 1.230 42.219 40.800 0.316 0.000 1.195 40 D HN 0.207 nan 8.370 nan 0.000 0.443 41 I N 1.790 122.410 120.570 0.084 0.000 2.355 41 I HA 0.124 4.728 4.170 0.724 0.000 0.288 41 I C -0.311 175.809 176.117 0.004 0.000 0.999 41 I CA -0.811 60.520 61.300 0.053 0.000 1.163 41 I CB 1.636 39.658 38.000 0.036 0.000 1.316 41 I HN -0.068 nan 8.210 nan 0.000 0.454 42 V N 7.194 127.088 119.914 -0.033 0.000 2.406 42 V HA 0.273 4.827 4.120 0.724 0.000 0.272 42 V C -0.036 175.983 176.094 -0.125 0.000 1.043 42 V CA -0.491 61.704 62.300 -0.175 0.000 0.915 42 V CB 1.482 33.098 31.823 -0.345 0.000 0.988 42 V HN 0.486 nan 8.190 nan 0.000 0.466 43 I N 5.397 125.868 120.570 -0.164 0.000 2.328 43 I HA 0.732 5.336 4.170 0.724 0.000 0.287 43 I C 0.250 176.203 176.117 -0.274 0.000 1.012 43 I CA -0.211 60.980 61.300 -0.180 0.000 1.195 43 I CB 0.779 38.701 38.000 -0.130 0.000 1.350 43 I HN 0.681 nan 8.210 nan 0.000 0.464 44 A N 5.168 127.776 122.820 -0.353 0.000 2.342 44 A HA 0.920 5.675 4.320 0.724 0.000 0.323 44 A C -0.344 176.920 177.584 -0.534 0.000 1.125 44 A CA -0.032 51.738 52.037 -0.445 0.000 0.785 44 A CB 0.967 19.508 19.000 -0.766 0.000 1.221 44 A HN 0.781 nan 8.150 nan 0.000 0.463 45 T N -1.075 113.259 114.554 -0.366 0.000 2.853 45 T HA 0.513 5.297 4.350 0.724 0.000 0.311 45 T C -0.846 173.737 174.700 -0.195 0.000 1.307 45 T CA -0.541 61.295 62.100 -0.439 0.000 1.019 45 T CB 0.610 69.311 68.868 -0.278 0.000 1.264 45 T HN 0.679 nan 8.240 nan 0.000 0.497 46 Y N 2.645 122.669 120.300 -0.459 0.000 2.497 46 Y HA 0.400 5.382 4.550 0.721 0.000 0.334 46 Y C -2.305 173.253 175.900 -0.569 0.000 1.199 46 Y CA -1.318 56.380 58.100 -0.671 0.000 1.425 46 Y CB 0.564 38.763 38.460 -0.436 0.000 1.291 46 Y HN 0.468 nan 8.280 nan 0.000 0.562 47 P HA -0.096 nan 4.420 nan 0.000 0.264 47 P C -0.778 176.045 177.300 -0.796 0.000 1.179 47 P CA 0.774 63.029 63.100 -1.408 0.000 0.763 47 P CB 0.340 30.989 31.700 -1.752 0.000 0.806 48 K N -0.259 119.756 120.400 -0.641 0.000 3.379 48 K HA -0.109 4.645 4.320 0.724 0.000 0.300 48 K C 0.431 176.889 176.600 -0.237 0.000 1.302 48 K CA 0.828 56.858 56.287 -0.430 0.000 0.877 48 K CB -2.903 29.344 32.500 -0.422 0.000 1.343 48 K HN 0.422 nan 8.250 nan 0.000 0.488 49 S N -0.501 115.112 115.700 -0.145 0.000 2.557 49 S HA 0.362 5.266 4.470 0.724 0.000 0.223 49 S C 1.169 175.854 174.600 0.140 0.000 0.969 49 S CA 0.371 58.544 58.200 -0.044 0.000 0.927 49 S CB 0.982 64.165 63.200 -0.028 0.000 0.806 49 S HN 0.747 nan 8.310 nan 0.000 0.489 50 G N 1.439 110.366 108.800 0.212 0.000 2.135 50 G HA2 -0.245 4.149 3.960 0.724 0.000 0.183 50 G HA3 -0.245 4.149 3.960 0.724 0.000 0.183 50 G C 0.644 175.730 174.900 0.311 0.000 1.004 50 G CA 0.242 45.633 45.100 0.484 0.000 0.677 50 G HN 0.404 nan 8.290 nan 0.000 0.512 51 T N 0.556 115.217 114.554 0.179 0.000 2.624 51 T HA -0.197 4.587 4.350 0.724 0.000 0.268 51 T C 2.485 177.301 174.700 0.192 0.000 1.041 51 T CA 2.448 64.621 62.100 0.123 0.000 1.159 51 T CB -0.522 68.411 68.868 0.108 0.000 0.863 51 T HN 0.454 nan 8.240 nan 0.000 0.434 52 T N 0.439 115.179 114.554 0.309 0.000 2.821 52 T HA -0.092 4.692 4.350 0.724 0.000 0.267 52 T C 1.461 176.366 174.700 0.342 0.000 1.046 52 T CA 0.961 63.261 62.100 0.334 0.000 1.139 52 T CB -0.375 68.785 68.868 0.486 0.000 0.871 52 T HN 0.442 nan 8.240 nan 0.000 0.454 53 W N 1.874 123.270 121.300 0.159 0.000 2.311 53 W HA -0.149 4.945 4.660 0.723 0.000 0.326 53 W C 2.378 178.934 176.519 0.061 0.000 1.239 53 W CA 0.431 57.841 57.345 0.109 0.000 1.258 53 W CB -1.199 28.330 29.460 0.116 0.000 1.165 53 W HN 0.070 nan 8.180 nan 0.000 0.466 54 V N 0.737 120.739 119.914 0.148 0.000 2.626 54 V HA -0.246 4.308 4.120 0.724 0.000 0.252 54 V C 2.424 178.520 176.094 0.003 0.000 1.067 54 V CA 2.570 64.827 62.300 -0.071 0.000 1.081 54 V CB -0.791 30.939 31.823 -0.155 0.000 0.686 54 V HN 0.182 nan 8.190 nan 0.000 0.468 55 S N -0.079 115.658 115.700 0.062 0.000 2.359 55 S HA -0.241 4.663 4.470 0.724 0.000 0.224 55 S C 1.894 176.534 174.600 0.066 0.000 1.035 55 S CA 1.879 60.110 58.200 0.051 0.000 1.018 55 S CB -0.329 62.910 63.200 0.066 0.000 0.876 55 S HN 0.742 nan 8.310 nan 0.000 0.448 56 E N 1.272 121.539 120.200 0.113 0.000 2.106 56 E HA 0.003 4.787 4.350 0.724 0.000 0.192 56 E C 1.797 178.474 176.600 0.129 0.000 0.984 56 E CA 0.836 57.314 56.400 0.130 0.000 0.806 56 E CB -0.371 29.422 29.700 0.155 0.000 0.750 56 E HN 0.519 nan 8.360 nan 0.000 0.458 57 I N 0.058 120.689 120.570 0.101 0.000 2.163 57 I HA -0.284 4.321 4.170 0.724 0.000 0.243 57 I C 2.178 178.313 176.117 0.029 0.000 1.085 57 I CA 1.154 62.486 61.300 0.052 0.000 1.347 57 I CB -0.231 37.740 38.000 -0.048 0.000 1.044 57 I HN 0.158 nan 8.210 nan 0.000 0.408 58 I N 0.341 120.920 120.570 0.016 0.000 2.252 58 I HA -0.298 4.307 4.170 0.724 0.000 0.245 58 I C 2.188 178.314 176.117 0.016 0.000 1.102 58 I CA 1.461 62.770 61.300 0.015 0.000 1.385 58 I CB -0.407 37.600 38.000 0.012 0.000 1.064 58 I HN 0.229 nan 8.210 nan 0.000 0.414 59 D N 0.672 121.086 120.400 0.023 0.000 2.116 59 D HA -0.224 4.850 4.640 0.724 0.000 0.193 59 D C 2.293 178.595 176.300 0.002 0.000 0.998 59 D CA 1.537 55.546 54.000 0.015 0.000 0.836 59 D CB 0.073 40.886 40.800 0.021 0.000 0.951 59 D HN 0.069 nan 8.370 nan 0.000 0.449 60 M N -0.191 119.415 119.600 0.011 0.000 2.117 60 M HA -0.111 4.803 4.480 0.724 0.000 0.262 60 M C 2.392 178.681 176.300 -0.018 0.000 1.065 60 M CA 0.958 56.245 55.300 -0.021 0.000 1.114 60 M CB -0.647 31.948 32.600 -0.007 0.000 1.361 60 M HN 0.213 nan 8.290 nan 0.000 0.408 61 I N 0.224 120.794 120.570 -0.000 0.000 2.163 61 I HA -0.334 4.270 4.170 0.724 0.000 0.243 61 I C 2.282 178.395 176.117 -0.007 0.000 1.085 61 I CA 1.198 62.498 61.300 -0.000 0.000 1.347 61 I CB -0.377 37.629 38.000 0.010 0.000 1.044 61 I HN 0.247 nan 8.210 nan 0.000 0.408 62 L N 0.219 121.439 121.223 -0.006 0.000 2.201 62 L HA -0.146 4.628 4.340 0.724 0.000 0.212 62 L C 1.397 178.257 176.870 -0.016 0.000 1.105 62 L CA 0.970 55.804 54.840 -0.010 0.000 0.775 62 L CB -0.523 41.532 42.059 -0.006 0.000 0.913 62 L HN 0.350 nan 8.230 nan 0.000 0.440 63 N N -0.238 118.449 118.700 -0.022 0.000 2.276 63 N HA -0.026 5.149 4.740 0.724 0.000 0.212 63 N C -0.388 175.102 175.510 -0.033 0.000 1.127 63 N CA 0.208 53.240 53.050 -0.030 0.000 0.834 63 N CB 0.280 38.743 38.487 -0.040 0.000 1.014 63 N HN 0.149 nan 8.380 nan 0.000 0.491 64 D N 0.015 120.400 120.400 -0.026 0.000 2.837 64 D HA -0.181 4.893 4.640 0.724 0.000 0.230 64 D C 0.958 177.239 176.300 -0.032 0.000 1.152 64 D CA 1.208 55.193 54.000 -0.024 0.000 0.736 64 D CB -1.425 39.362 40.800 -0.021 0.000 1.084 64 D HN 0.521 nan 8.370 nan 0.000 0.429 65 G N 0.363 109.137 108.800 -0.043 0.000 2.148 65 G HA2 -0.316 4.079 3.960 0.724 0.000 0.254 65 G HA3 -0.316 4.079 3.960 0.724 0.000 0.254 65 G C -0.120 174.727 174.900 -0.088 0.000 0.981 65 G CA 0.286 45.349 45.100 -0.060 0.000 0.670 65 G HN 0.526 nan 8.290 nan 0.000 0.528 66 D N 0.331 120.681 120.400 -0.084 0.000 2.374 66 D HA 0.379 5.454 4.640 0.724 0.000 0.240 66 D C 1.758 177.983 176.300 -0.126 0.000 1.229 66 D CA -0.473 53.476 54.000 -0.086 0.000 0.895 66 D CB 0.106 40.870 40.800 -0.059 0.000 1.046 66 D HN 0.258 nan 8.370 nan 0.000 0.498 67 I N 2.840 123.315 120.570 -0.157 0.000 2.315 67 I HA -0.205 4.399 4.170 0.724 0.000 0.248 67 I C 2.147 178.193 176.117 -0.118 0.000 1.117 67 I CA 0.599 61.767 61.300 -0.219 0.000 1.404 67 I CB 0.142 38.027 38.000 -0.192 0.000 1.071 67 I HN 0.343 nan 8.210 nan 0.000 0.419 68 E N 1.209 121.361 120.200 -0.080 0.000 2.085 68 E HA -0.222 4.562 4.350 0.724 0.000 0.194 68 E C 2.112 178.673 176.600 -0.065 0.000 0.994 68 E CA 1.252 57.615 56.400 -0.062 0.000 0.801 68 E CB -0.201 29.470 29.700 -0.048 0.000 0.743 68 E HN 0.490 nan 8.360 nan 0.000 0.453 69 K N -0.094 120.267 120.400 -0.066 0.000 2.148 69 K HA -0.057 4.697 4.320 0.724 0.000 0.204 69 K C 2.175 178.737 176.600 -0.064 0.000 1.050 69 K CA 1.104 57.356 56.287 -0.059 0.000 0.942 69 K CB -0.146 32.324 32.500 -0.051 0.000 0.724 69 K HN 0.118 nan 8.250 nan 0.000 0.446 70 C N 1.168 120.422 119.300 -0.076 0.000 2.466 70 C HA -0.002 4.892 4.460 0.724 0.000 0.283 70 C C 1.521 176.476 174.990 -0.058 0.000 1.472 70 C CA 0.551 59.534 59.018 -0.059 0.000 1.765 70 C CB -0.796 26.897 27.740 -0.079 0.000 1.724 70 C HN 0.342 nan 8.230 nan 0.000 0.560 71 K N 0.604 120.957 120.400 -0.079 0.000 2.397 71 K HA 0.057 4.811 4.320 0.724 0.000 0.202 71 K C 1.886 178.398 176.600 -0.146 0.000 1.022 71 K CA -0.199 56.016 56.287 -0.119 0.000 1.141 71 K CB 0.047 32.488 32.500 -0.098 0.000 0.857 71 K HN 0.575 nan 8.250 nan 0.000 0.514 72 R N 0.047 120.480 120.500 -0.113 0.000 2.193 72 R HA 0.005 4.779 4.340 0.724 0.000 0.229 72 R C 0.635 176.859 176.300 -0.127 0.000 1.110 72 R CA 1.004 57.045 56.100 -0.099 0.000 0.988 72 R CB 0.013 30.275 30.300 -0.064 0.000 0.871 72 R HN 0.086 nan 8.270 nan 0.000 0.458 73 G N -0.462 108.227 108.800 -0.185 0.000 2.495 73 G HA2 0.407 4.801 3.960 0.724 0.000 0.294 73 G HA3 0.407 4.801 3.960 0.724 0.000 0.294 73 G C -1.425 173.270 174.900 -0.340 0.000 1.397 73 G CA -1.081 43.892 45.100 -0.211 0.000 0.790 73 G HN 0.025 nan 8.290 nan 0.000 0.486 74 F N -0.105 119.717 119.950 -0.214 0.000 2.444 74 F HA 0.310 5.271 4.527 0.723 0.000 0.331 74 F C 1.894 177.508 175.800 -0.311 0.000 1.167 74 F CA -0.208 57.551 58.000 -0.401 0.000 1.262 74 F CB 1.003 39.557 39.000 -0.744 0.000 1.196 74 F HN 0.328 nan 8.300 nan 0.000 0.583 75 I N 1.400 121.856 120.570 -0.191 0.000 2.315 75 I HA -0.283 4.321 4.170 0.724 0.000 0.251 75 I C 2.381 178.466 176.117 -0.053 0.000 1.125 75 I CA 2.166 63.382 61.300 -0.140 0.000 1.392 75 I CB -0.739 37.134 38.000 -0.212 0.000 1.065 75 I HN 0.783 nan 8.210 nan 0.000 0.424 76 T N -3.029 111.520 114.554 -0.007 0.000 2.962 76 T HA -0.072 4.712 4.350 0.724 0.000 0.270 76 T C 1.656 176.397 174.700 0.068 0.000 1.088 76 T CA 1.326 63.482 62.100 0.094 0.000 1.127 76 T CB -0.268 68.734 68.868 0.223 0.000 0.883 76 T HN 0.327 nan 8.240 nan 0.000 0.493 77 E N 1.069 121.304 120.200 0.059 0.000 2.127 77 E HA 0.195 4.979 4.350 0.724 0.000 0.191 77 E C 2.320 178.932 176.600 0.020 0.000 0.964 77 E CA 0.550 56.978 56.400 0.046 0.000 0.832 77 E CB -0.011 29.727 29.700 0.062 0.000 0.790 77 E HN 0.456 nan 8.360 nan 0.000 0.465 78 K N -0.051 120.349 120.400 0.001 0.000 2.057 78 K HA 0.010 4.765 4.320 0.724 0.000 0.207 78 K C -0.033 176.567 176.600 0.000 0.000 1.049 78 K CA 1.029 57.311 56.287 -0.008 0.000 0.931 78 K CB 0.365 32.849 32.500 -0.027 0.000 0.714 78 K HN -0.059 nan 8.250 nan 0.000 0.440 79 V N 2.740 122.655 119.914 0.001 0.000 2.467 79 V HA 0.185 4.739 4.120 0.724 0.000 0.260 79 V C -2.689 173.402 176.094 -0.006 0.000 0.963 79 V CA -1.687 60.612 62.300 -0.002 0.000 0.856 79 V CB 0.892 32.715 31.823 0.001 0.000 1.087 79 V HN 0.028 nan 8.190 nan 0.000 0.467 80 P HA 0.251 nan 4.420 nan 0.000 0.275 80 P C -0.186 177.063 177.300 -0.084 0.000 1.228 80 P CA -0.385 62.697 63.100 -0.029 0.000 0.786 80 P CB 0.706 32.387 31.700 -0.031 0.000 0.927 81 M N 4.528 124.070 119.600 -0.096 0.000 2.156 81 M HA 0.063 4.978 4.480 0.724 0.000 0.345 81 M C 0.962 177.126 176.300 -0.227 0.000 1.398 81 M CA -0.548 54.649 55.300 -0.172 0.000 1.148 81 M CB 0.066 32.575 32.600 -0.152 0.000 1.663 81 M HN 0.241 nan 8.290 nan 0.000 0.464 82 L N 4.833 125.899 121.223 -0.262 0.000 2.030 82 L HA -0.246 4.529 4.340 0.724 0.000 0.222 82 L C 2.157 178.830 176.870 -0.328 0.000 1.082 82 L CA 2.488 57.132 54.840 -0.326 0.000 0.785 82 L CB -0.380 41.478 42.059 -0.335 0.000 0.895 82 L HN 0.833 nan 8.230 nan 0.000 0.439 83 E N -1.062 118.956 120.200 -0.304 0.000 2.474 83 E HA -0.038 4.746 4.350 0.724 0.000 0.195 83 E C 0.956 177.252 176.600 -0.507 0.000 1.039 83 E CA -0.241 55.957 56.400 -0.336 0.000 0.881 83 E CB -0.338 29.282 29.700 -0.132 0.000 0.970 83 E HN 0.475 nan 8.360 nan 0.000 0.486 84 M N 2.244 121.464 119.600 -0.633 0.000 2.239 84 M HA 0.113 5.027 4.480 0.724 0.000 0.348 84 M C -1.020 175.042 176.300 -0.398 0.000 1.239 84 M CA 0.910 55.637 55.300 -0.955 0.000 1.114 84 M CB 0.568 32.824 32.600 -0.574 0.000 1.641 84 M HN -0.138 nan 8.290 nan 0.000 0.453 85 T N 6.546 121.009 114.554 -0.150 0.000 3.143 85 T HA 0.455 5.239 4.350 0.724 0.000 0.312 85 T C -0.878 173.991 174.700 0.281 0.000 0.986 85 T CA -0.533 61.640 62.100 0.121 0.000 1.024 85 T CB 1.201 70.162 68.868 0.155 0.000 1.030 85 T HN 0.630 nan 8.240 nan 0.000 0.448 86 L N 5.769 127.099 121.223 0.178 0.000 2.556 86 L HA 0.393 5.167 4.340 0.724 0.000 0.243 86 L C -2.373 174.551 176.870 0.091 0.000 1.331 86 L CA -1.883 53.049 54.840 0.154 0.000 0.927 86 L CB 0.886 43.032 42.059 0.145 0.000 1.219 86 L HN 0.295 nan 8.230 nan 0.000 0.490 87 P HA 0.235 nan 4.420 nan 0.000 0.267 87 P C 0.866 178.192 177.300 0.044 0.000 1.205 87 P CA 0.943 64.078 63.100 0.059 0.000 0.765 87 P CB 1.279 33.016 31.700 0.062 0.000 0.828 88 G N 2.327 111.148 108.800 0.035 0.000 2.299 88 G HA2 -0.285 4.109 3.960 0.724 0.000 0.237 88 G HA3 -0.285 4.109 3.960 0.724 0.000 0.237 88 G C 0.487 175.400 174.900 0.022 0.000 1.027 88 G CA 0.257 45.373 45.100 0.026 0.000 0.619 88 G HN 0.514 nan 8.290 nan 0.000 0.513 89 L N -0.282 120.957 121.223 0.027 0.000 2.445 89 L HA 0.575 5.350 4.340 0.724 0.000 0.207 89 L C 1.080 177.962 176.870 0.020 0.000 1.053 89 L CA 1.080 55.931 54.840 0.020 0.000 0.841 89 L CB -0.057 42.015 42.059 0.022 0.000 1.074 89 L HN 0.239 nan 8.230 nan 0.000 0.479 90 R N -0.331 120.189 120.500 0.034 0.000 2.621 90 R HA 0.338 5.113 4.340 0.724 0.000 0.284 90 R C -0.672 175.650 176.300 0.036 0.000 0.998 90 R CA -0.465 55.656 56.100 0.034 0.000 0.895 90 R CB 1.355 31.684 30.300 0.048 0.000 1.195 90 R HN -0.078 nan 8.270 nan 0.000 0.450 91 T N 2.362 116.934 114.554 0.030 0.000 2.819 91 T HA -0.070 4.714 4.350 0.724 0.000 0.282 91 T C 0.961 175.674 174.700 0.022 0.000 1.013 91 T CA 0.666 62.782 62.100 0.026 0.000 1.159 91 T CB 0.047 68.931 68.868 0.028 0.000 1.007 91 T HN 0.644 nan 8.240 nan 0.000 0.514 92 S N 3.140 118.849 115.700 0.015 0.000 2.573 92 S HA 0.239 5.144 4.470 0.724 0.000 0.277 92 S C 1.889 176.471 174.600 -0.031 0.000 1.346 92 S CA -0.406 57.789 58.200 -0.007 0.000 1.034 92 S CB 0.921 64.116 63.200 -0.008 0.000 0.879 92 S HN 0.814 nan 8.310 nan 0.000 0.528 93 G N 1.349 110.100 108.800 -0.082 0.000 2.469 93 G HA2 -0.186 4.208 3.960 0.724 0.000 0.219 93 G HA3 -0.186 4.208 3.960 0.724 0.000 0.219 93 G C 1.202 176.050 174.900 -0.087 0.000 1.150 93 G CA 1.074 46.112 45.100 -0.103 0.000 0.763 93 G HN 0.761 nan 8.290 nan 0.000 0.561 94 I N 0.119 120.636 120.570 -0.088 0.000 2.353 94 I HA -0.078 4.527 4.170 0.724 0.000 0.248 94 I C 2.765 178.925 176.117 0.073 0.000 1.119 94 I CA 0.967 62.257 61.300 -0.017 0.000 1.417 94 I CB -0.153 37.856 38.000 0.015 0.000 1.078 94 I HN 0.242 nan 8.210 nan 0.000 0.421 95 E N 0.158 120.379 120.200 0.034 0.000 2.058 95 E HA -0.321 4.463 4.350 0.724 0.000 0.194 95 E C 2.084 178.708 176.600 0.040 0.000 0.997 95 E CA 1.335 57.757 56.400 0.036 0.000 0.801 95 E CB -0.055 29.658 29.700 0.022 0.000 0.746 95 E HN 0.290 nan 8.360 nan 0.000 0.450 96 Q N 0.856 120.674 119.800 0.030 0.000 2.061 96 Q HA -0.148 4.626 4.340 0.724 0.000 0.204 96 Q C 2.009 178.039 176.000 0.050 0.000 0.984 96 Q CA 1.429 57.252 55.803 0.033 0.000 0.846 96 Q CB -0.265 28.487 28.738 0.023 0.000 0.902 96 Q HN 0.289 nan 8.270 nan 0.000 0.421 97 L N 0.486 121.751 121.223 0.069 0.000 2.083 97 L HA -0.169 4.605 4.340 0.724 0.000 0.209 97 L C 2.110 179.073 176.870 0.155 0.000 1.083 97 L CA 1.403 56.321 54.840 0.130 0.000 0.752 97 L CB -0.462 41.708 42.059 0.185 0.000 0.899 97 L HN 0.292 nan 8.230 nan 0.000 0.433 98 E N 0.168 120.450 120.200 0.137 0.000 2.418 98 E HA -0.157 4.627 4.350 0.724 0.000 0.197 98 E C 1.536 178.155 176.600 0.032 0.000 1.026 98 E CA 0.644 57.084 56.400 0.066 0.000 0.862 98 E CB 0.007 29.726 29.700 0.032 0.000 0.799 98 E HN 0.526 nan 8.360 nan 0.000 0.518 99 K N 0.545 120.969 120.400 0.039 0.000 2.404 99 K HA 0.085 4.839 4.320 0.724 0.000 0.194 99 K C 0.183 176.799 176.600 0.027 0.000 1.023 99 K CA -0.100 56.202 56.287 0.026 0.000 1.094 99 K CB 0.304 32.820 32.500 0.025 0.000 0.841 99 K HN -0.068 nan 8.250 nan 0.000 0.523 100 N N 1.864 120.587 118.700 0.039 0.000 2.430 100 N HA 0.237 5.411 4.740 0.724 0.000 0.292 100 N C -2.655 172.874 175.510 0.031 0.000 1.051 100 N CA -1.927 51.145 53.050 0.036 0.000 0.917 100 N CB 1.201 39.716 38.487 0.047 0.000 1.164 100 N HN -0.077 nan 8.380 nan 0.000 0.484 101 P HA 0.257 nan 4.420 nan 0.000 0.282 101 P C -0.490 176.821 177.300 0.020 0.000 1.249 101 P CA -0.358 62.751 63.100 0.015 0.000 0.806 101 P CB 0.769 32.473 31.700 0.007 0.000 0.984 102 S N 2.408 118.118 115.700 0.017 0.000 2.580 102 S HA 0.367 5.271 4.470 0.724 0.000 0.274 102 S C -1.884 172.723 174.600 0.011 0.000 1.329 102 S CA -0.653 57.559 58.200 0.020 0.000 1.036 102 S CB -0.456 62.753 63.200 0.015 0.000 0.919 102 S HN 0.466 nan 8.310 nan 0.000 0.515 103 P HA 0.263 nan 4.420 nan 0.000 0.276 103 P C -0.956 176.363 177.300 0.032 0.000 1.235 103 P CA -0.354 62.759 63.100 0.021 0.000 0.772 103 P CB 0.492 32.197 31.700 0.009 0.000 0.871 104 R N 2.706 123.240 120.500 0.056 0.000 2.357 104 R HA 0.482 5.256 4.340 0.724 0.000 0.296 104 R C 0.236 176.573 176.300 0.063 0.000 1.052 104 R CA -0.728 55.413 56.100 0.068 0.000 0.988 104 R CB 0.737 31.105 30.300 0.113 0.000 1.025 104 R HN 0.484 nan 8.270 nan 0.000 0.469 105 I N 2.758 123.350 120.570 0.037 0.000 2.365 105 I HA 0.218 4.823 4.170 0.724 0.000 0.291 105 I C -0.230 175.886 176.117 -0.001 0.000 1.004 105 I CA -0.812 60.497 61.300 0.015 0.000 1.311 105 I CB 1.512 39.514 38.000 0.002 0.000 1.401 105 I HN 0.189 nan 8.210 nan 0.000 0.491 106 V N 6.539 126.431 119.914 -0.037 0.000 2.407 106 V HA 0.293 4.847 4.120 0.724 0.000 0.291 106 V C 0.038 176.029 176.094 -0.172 0.000 1.018 106 V CA -0.818 61.425 62.300 -0.096 0.000 0.842 106 V CB 1.537 33.294 31.823 -0.109 0.000 0.996 106 V HN 0.711 nan 8.190 nan 0.000 0.426 107 K N 3.119 123.414 120.400 -0.175 0.000 2.143 107 K HA 0.719 5.473 4.320 0.724 0.000 0.272 107 K C -0.628 175.787 176.600 -0.308 0.000 1.001 107 K CA -0.111 56.041 56.287 -0.225 0.000 0.915 107 K CB 1.750 34.143 32.500 -0.178 0.000 1.047 107 K HN 0.702 nan 8.250 nan 0.000 0.458 108 T N 1.738 116.066 114.554 -0.376 0.000 2.942 108 T HA 0.270 5.055 4.350 0.724 0.000 0.327 108 T C -0.829 173.614 174.700 -0.428 0.000 1.360 108 T CA -0.688 61.197 62.100 -0.359 0.000 1.055 108 T CB 0.882 69.618 68.868 -0.220 0.000 1.261 108 T HN 0.750 nan 8.240 nan 0.000 0.485 109 H N 3.080 122.038 119.070 -0.188 0.000 2.592 109 H HA 0.377 5.370 4.556 0.727 0.000 0.279 109 H C 0.415 175.731 175.328 -0.021 0.000 1.089 109 H CA -0.133 55.662 56.048 -0.422 0.000 1.150 109 H CB 0.250 29.239 29.762 -1.289 0.000 1.575 109 H HN 0.327 nan 8.280 nan 0.000 0.547 110 L N 2.915 124.339 121.223 0.335 0.000 2.456 110 L HA 0.120 4.895 4.340 0.724 0.000 0.272 110 L C -1.931 175.249 176.870 0.516 0.000 1.189 110 L CA -1.598 53.540 54.840 0.495 0.000 0.846 110 L CB 0.416 42.705 42.059 0.384 0.000 1.111 110 L HN -0.077 nan 8.230 nan 0.000 0.475 111 P HA 0.038 nan 4.420 nan 0.000 0.272 111 P C 0.722 178.020 177.300 -0.003 0.000 1.223 111 P CA -0.381 62.710 63.100 -0.015 0.000 0.784 111 P CB 0.544 32.084 31.700 -0.267 0.000 0.923 112 T N -1.530 112.794 114.554 -0.384 0.000 2.721 112 T HA -0.267 4.517 4.350 0.724 0.000 0.268 112 T C 1.156 175.823 174.700 -0.055 0.000 1.038 112 T CA 1.874 63.678 62.100 -0.493 0.000 1.145 112 T CB -1.079 67.297 68.868 -0.820 0.000 0.858 112 T HN 0.525 nan 8.240 nan 0.000 0.459 113 D N 1.333 121.714 120.400 -0.032 0.000 2.348 113 D HA -0.040 5.034 4.640 0.724 0.000 0.216 113 D C 1.855 178.216 176.300 0.101 0.000 0.970 113 D CA 0.456 54.481 54.000 0.043 0.000 0.889 113 D CB -0.297 40.533 40.800 0.050 0.000 0.912 113 D HN 0.477 nan 8.370 nan 0.000 0.524 114 L N -0.483 120.829 121.223 0.149 0.000 2.556 114 L HA 0.216 4.990 4.340 0.724 0.000 0.226 114 L C 0.821 177.863 176.870 0.287 0.000 1.089 114 L CA -0.549 54.437 54.840 0.244 0.000 0.864 114 L CB 0.037 42.304 42.059 0.347 0.000 1.067 114 L HN -0.035 nan 8.230 nan 0.000 0.477 115 L N 2.973 124.344 121.223 0.246 0.000 2.601 115 L HA 0.087 4.861 4.340 0.724 0.000 0.277 115 L C -1.970 175.017 176.870 0.195 0.000 1.219 115 L CA -0.946 54.003 54.840 0.181 0.000 0.915 115 L CB -0.124 41.961 42.059 0.044 0.000 1.160 115 L HN -0.193 nan 8.230 nan 0.000 0.494 116 P HA -0.044 nan 4.420 nan 0.000 0.260 116 P C -0.074 177.287 177.300 0.103 0.000 1.172 116 P CA 0.059 63.271 63.100 0.187 0.000 0.760 116 P CB 0.403 32.220 31.700 0.194 0.000 0.773 117 K N 2.032 122.511 120.400 0.131 0.000 2.152 117 K HA -0.138 4.616 4.320 0.724 0.000 0.206 117 K C 2.014 178.657 176.600 0.071 0.000 1.048 117 K CA 1.406 57.813 56.287 0.201 0.000 0.933 117 K CB -1.007 31.605 32.500 0.186 0.000 0.721 117 K HN 0.416 nan 8.250 nan 0.000 0.447 118 S N 0.243 115.903 115.700 -0.066 0.000 2.402 118 S HA -0.157 4.747 4.470 0.724 0.000 0.233 118 S C 1.833 176.322 174.600 -0.186 0.000 1.030 118 S CA 1.044 59.138 58.200 -0.177 0.000 1.003 118 S CB -0.258 62.743 63.200 -0.330 0.000 0.813 118 S HN 0.237 nan 8.310 nan 0.000 0.477 119 F N 0.258 120.122 119.950 -0.143 0.000 2.186 119 F HA 0.053 5.015 4.527 0.725 0.000 0.299 119 F C 1.982 177.677 175.800 -0.175 0.000 1.090 119 F CA 0.982 58.849 58.000 -0.220 0.000 1.307 119 F CB -0.878 37.865 39.000 -0.429 0.000 1.019 119 F HN 0.330 nan 8.300 nan 0.000 0.489 120 W N 0.498 121.895 121.300 0.161 0.000 2.409 120 W HA -0.055 5.038 4.660 0.722 0.000 0.299 120 W C 2.253 178.884 176.519 0.187 0.000 1.203 120 W CA 0.759 58.154 57.345 0.084 0.000 1.298 120 W CB -0.878 28.567 29.460 -0.026 0.000 1.127 120 W HN -0.032 nan 8.180 nan 0.000 0.528 121 E N 0.486 120.865 120.200 0.299 0.000 2.118 121 E HA -0.196 4.589 4.350 0.724 0.000 0.195 121 E C 1.636 178.319 176.600 0.138 0.000 0.992 121 E CA 1.108 57.614 56.400 0.176 0.000 0.804 121 E CB -0.408 29.345 29.700 0.088 0.000 0.741 121 E HN 0.177 nan 8.360 nan 0.000 0.458 122 N N 0.785 119.559 118.700 0.123 0.000 2.461 122 N HA -0.060 5.114 4.740 0.724 0.000 0.188 122 N C -0.148 175.451 175.510 0.150 0.000 1.134 122 N CA 0.237 53.345 53.050 0.097 0.000 0.878 122 N CB -0.022 38.490 38.487 0.043 0.000 0.972 122 N HN 0.092 nan 8.380 nan 0.000 0.456 123 N N -0.414 118.444 118.700 0.262 0.000 2.735 123 N HA -0.190 4.984 4.740 0.724 0.000 0.248 123 N C -1.116 174.496 175.510 0.169 0.000 1.083 123 N CA 0.267 53.444 53.050 0.213 0.000 0.703 123 N CB -1.837 36.683 38.487 0.054 0.000 1.005 123 N HN 0.155 nan 8.380 nan 0.000 0.550 124 C N 1.226 120.742 119.300 0.361 0.000 2.648 124 C HA 0.114 5.008 4.460 0.724 0.000 0.419 124 C C 1.191 176.378 174.990 0.328 0.000 1.352 124 C CA -0.604 58.594 59.018 0.301 0.000 1.816 124 C CB -0.154 27.804 27.740 0.363 0.000 2.598 124 C HN 0.286 nan 8.230 nan 0.000 0.598 125 K N 3.498 123.990 120.400 0.154 0.000 2.484 125 K HA 0.233 4.987 4.320 0.724 0.000 0.280 125 K C -0.181 176.608 176.600 0.315 0.000 1.013 125 K CA 0.965 57.363 56.287 0.185 0.000 1.029 125 K CB 0.252 32.663 32.500 -0.148 0.000 0.902 125 K HN 0.633 nan 8.250 nan 0.000 0.481 126 M N 3.522 123.409 119.600 0.479 0.000 2.446 126 M HA 0.441 5.355 4.480 0.724 0.000 0.294 126 M C -0.691 175.765 176.300 0.260 0.000 1.158 126 M CA -0.722 54.761 55.300 0.306 0.000 0.899 126 M CB 1.919 34.684 32.600 0.276 0.000 1.687 126 M HN 0.342 nan 8.290 nan 0.000 0.455 127 I N 2.140 122.768 120.570 0.097 0.000 2.355 127 I HA 0.318 4.922 4.170 0.724 0.000 0.288 127 I C -1.417 174.631 176.117 -0.115 0.000 0.999 127 I CA -0.686 60.592 61.300 -0.037 0.000 1.163 127 I CB 1.073 39.049 38.000 -0.040 0.000 1.316 127 I HN 0.594 nan 8.210 nan 0.000 0.454 128 Y N 7.832 127.969 120.300 -0.272 0.000 2.353 128 Y HA 0.562 5.546 4.550 0.723 0.000 0.340 128 Y C -1.056 174.507 175.900 -0.561 0.000 0.972 128 Y CA -0.808 57.020 58.100 -0.454 0.000 1.157 128 Y CB 1.298 39.517 38.460 -0.403 0.000 1.157 128 Y HN 0.490 nan 8.280 nan 0.000 0.495 129 L N 6.375 127.032 121.223 -0.943 0.000 2.307 129 L HA 0.903 5.677 4.340 0.724 0.000 0.284 129 L C -1.026 175.353 176.870 -0.819 0.000 1.023 129 L CA -0.288 54.121 54.840 -0.718 0.000 0.810 129 L CB 1.110 42.948 42.059 -0.367 0.000 1.231 129 L HN 0.716 nan 8.230 nan 0.000 0.423 130 A N 5.548 128.062 122.820 -0.510 0.000 2.380 130 A HA 0.896 5.650 4.320 0.724 0.000 0.315 130 A C -0.862 176.955 177.584 0.389 0.000 1.101 130 A CA -0.770 51.246 52.037 -0.036 0.000 0.771 130 A CB 1.330 20.467 19.000 0.228 0.000 1.287 130 A HN 0.790 nan 8.150 nan 0.000 0.436 131 R N 1.019 121.827 120.500 0.513 0.000 2.795 131 R HA 0.308 5.083 4.340 0.724 0.000 0.275 131 R C -0.405 176.098 176.300 0.339 0.000 0.981 131 R CA -0.727 55.624 56.100 0.418 0.000 0.917 131 R CB 1.176 31.506 30.300 0.049 0.000 1.202 131 R HN 1.035 nan 8.270 nan 0.000 0.469 132 N N 2.079 120.901 118.700 0.203 0.000 2.395 132 N HA -0.073 5.101 4.740 0.724 0.000 0.246 132 N C 0.415 175.570 175.510 -0.591 0.000 1.246 132 N CA 0.587 53.523 53.050 -0.189 0.000 0.879 132 N CB 1.392 39.807 38.487 -0.120 0.000 1.098 132 N HN 0.670 nan 8.380 nan 0.000 0.444 133 A N 2.703 124.845 122.820 -1.131 0.000 2.019 133 A HA -0.173 4.581 4.320 0.724 0.000 0.219 133 A C 2.125 179.260 177.584 -0.749 0.000 1.164 133 A CA 1.136 52.351 52.037 -1.369 0.000 0.644 133 A CB -0.322 17.698 19.000 -1.633 0.000 0.805 133 A HN 0.851 nan 8.150 nan 0.000 0.449 134 K N -0.465 119.389 120.400 -0.909 0.000 2.031 134 K HA -0.086 4.668 4.320 0.724 0.000 0.205 134 K C 1.365 177.651 176.600 -0.524 0.000 1.049 134 K CA 1.241 56.874 56.287 -1.090 0.000 0.939 134 K CB -0.211 30.960 32.500 -2.216 0.000 0.717 134 K HN 0.307 nan 8.250 nan 0.000 0.438 135 D N 0.811 120.955 120.400 -0.426 0.000 2.144 135 D HA -0.110 4.964 4.640 0.724 0.000 0.200 135 D C 2.018 178.193 176.300 -0.208 0.000 0.978 135 D CA 0.799 54.687 54.000 -0.187 0.000 0.833 135 D CB -0.137 40.568 40.800 -0.159 0.000 0.961 135 D HN -0.105 nan 8.370 nan 0.000 0.470 136 V N 1.514 121.264 119.914 -0.273 0.000 2.287 136 V HA -0.284 4.271 4.120 0.724 0.000 0.248 136 V C 2.710 178.735 176.094 -0.115 0.000 1.053 136 V CA 2.165 64.365 62.300 -0.166 0.000 1.027 136 V CB -0.770 30.995 31.823 -0.096 0.000 0.646 136 V HN 0.288 nan 8.190 nan 0.000 0.447 137 S N -0.264 115.196 115.700 -0.399 0.000 2.370 137 S HA -0.192 4.712 4.470 0.724 0.000 0.226 137 S C 1.944 176.697 174.600 0.255 0.000 1.033 137 S CA 1.837 59.805 58.200 -0.386 0.000 1.011 137 S CB -0.743 62.017 63.200 -0.733 0.000 0.852 137 S HN 0.309 nan 8.310 nan 0.000 0.457 138 V N 1.615 121.639 119.914 0.184 0.000 2.358 138 V HA -0.108 4.446 4.120 0.724 0.000 0.246 138 V C 2.998 179.167 176.094 0.125 0.000 1.047 138 V CA 1.947 64.272 62.300 0.042 0.000 1.035 138 V CB -1.063 30.666 31.823 -0.157 0.000 0.658 138 V HN 0.680 nan 8.190 nan 0.000 0.452 139 S N -1.500 114.220 115.700 0.033 0.000 2.383 139 S HA -0.184 4.720 4.470 0.724 0.000 0.227 139 S C 2.010 176.689 174.600 0.132 0.000 1.026 139 S CA 1.305 59.501 58.200 -0.006 0.000 0.981 139 S CB -0.302 62.817 63.200 -0.136 0.000 0.818 139 S HN 0.629 nan 8.310 nan 0.000 0.472 140 Y N 0.754 121.083 120.300 0.048 0.000 2.243 140 Y HA 0.029 5.011 4.550 0.720 0.000 0.293 140 Y C 2.017 177.896 175.900 -0.034 0.000 1.124 140 Y CA 0.601 58.770 58.100 0.114 0.000 1.159 140 Y CB -1.406 37.243 38.460 0.314 0.000 1.008 140 Y HN 0.431 nan 8.280 nan 0.000 0.527 141 Y N 0.697 120.816 120.300 -0.303 0.000 2.030 141 Y HA -0.382 4.647 4.550 0.797 0.000 0.272 141 Y C 2.526 178.186 175.900 -0.400 0.000 1.185 141 Y CA 2.715 60.380 58.100 -0.725 0.000 1.120 141 Y CB -0.995 37.199 38.460 -0.443 0.000 0.955 141 Y HN 0.249 nan 8.280 nan 0.000 0.495 142 H N -1.809 117.087 119.070 -0.290 0.000 2.387 142 H HA -0.150 4.834 4.556 0.714 0.000 0.299 142 H C 1.913 177.126 175.328 -0.191 0.000 1.090 142 H CA 1.892 57.757 56.048 -0.305 0.000 1.332 142 H CB -0.786 28.864 29.762 -0.186 0.000 1.386 142 H HN 0.447 nan 8.280 nan 0.000 0.516 143 F N 1.760 121.640 119.950 -0.117 0.000 2.126 143 F HA -0.218 4.740 4.527 0.718 0.000 0.299 143 F C 1.520 177.241 175.800 -0.132 0.000 1.096 143 F CA 1.526 59.469 58.000 -0.096 0.000 1.255 143 F CB -0.165 38.842 39.000 0.013 0.000 0.997 143 F HN 0.095 nan 8.300 nan 0.000 0.479 144 D N 0.315 120.582 120.400 -0.222 0.000 2.178 144 D HA -0.135 4.939 4.640 0.724 0.000 0.202 144 D C 2.502 178.572 176.300 -0.382 0.000 0.974 144 D CA 1.044 54.835 54.000 -0.348 0.000 0.841 144 D CB -0.479 40.160 40.800 -0.268 0.000 0.953 144 D HN 0.329 nan 8.370 nan 0.000 0.478 145 L N 0.156 121.130 121.223 -0.416 0.000 2.013 145 L HA -0.226 4.548 4.340 0.724 0.000 0.212 145 L C 2.409 179.136 176.870 -0.240 0.000 1.073 145 L CA 1.514 56.165 54.840 -0.314 0.000 0.753 145 L CB -0.523 41.324 42.059 -0.352 0.000 0.890 145 L HN 0.167 nan 8.230 nan 0.000 0.432 146 M N -2.453 116.983 119.600 -0.274 0.000 2.435 146 M HA 0.094 5.009 4.480 0.724 0.000 0.265 146 M C 0.835 176.931 176.300 -0.341 0.000 1.104 146 M CA 1.107 56.255 55.300 -0.253 0.000 1.140 146 M CB -0.246 32.224 32.600 -0.217 0.000 1.372 146 M HN -0.036 nan 8.290 nan 0.000 0.456 147 N N 2.005 120.384 118.700 -0.535 0.000 2.437 147 N HA 0.168 5.342 4.740 0.724 0.000 0.243 147 N C -0.826 174.431 175.510 -0.420 0.000 1.041 147 N CA 0.040 52.744 53.050 -0.576 0.000 0.940 147 N CB 0.299 38.122 38.487 -1.108 0.000 1.133 147 N HN 0.476 nan 8.380 nan 0.000 0.506 148 N N 2.781 121.300 118.700 -0.301 0.000 2.521 148 N HA 0.053 5.227 4.740 0.724 0.000 0.188 148 N C 1.126 176.475 175.510 -0.268 0.000 1.146 148 N CA 0.173 53.053 53.050 -0.283 0.000 0.893 148 N CB 0.467 38.836 38.487 -0.197 0.000 0.975 148 N HN 0.503 nan 8.380 nan 0.000 0.451 149 L N -0.022 121.052 121.223 -0.249 0.000 2.418 149 L HA 0.055 4.830 4.340 0.724 0.000 0.218 149 L C 0.725 177.441 176.870 -0.256 0.000 1.125 149 L CA 0.544 55.241 54.840 -0.238 0.000 0.835 149 L CB -0.115 41.797 42.059 -0.246 0.000 0.953 149 L HN 0.234 nan 8.230 nan 0.000 0.454 150 Q N 0.536 120.171 119.800 -0.276 0.000 2.227 150 Q HA 0.340 5.114 4.340 0.724 0.000 0.245 150 Q C -2.191 173.644 176.000 -0.275 0.000 0.926 150 Q CA -2.082 53.584 55.803 -0.229 0.000 0.895 150 Q CB 0.980 29.582 28.738 -0.227 0.000 1.230 150 Q HN -0.085 nan 8.270 nan 0.000 0.450 151 P HA 0.026 nan 4.420 nan 0.000 0.269 151 P C -0.578 176.617 177.300 -0.176 0.000 1.209 151 P CA -0.021 62.975 63.100 -0.172 0.000 0.776 151 P CB 0.191 31.870 31.700 -0.034 0.000 0.876 152 F N 2.931 122.850 119.950 -0.051 0.000 2.612 152 F HA 0.001 4.959 4.527 0.719 0.000 0.389 152 F C -0.504 175.296 175.800 -0.001 0.000 1.055 152 F CA -0.473 57.498 58.000 -0.049 0.000 1.232 152 F CB -0.460 38.521 39.000 -0.032 0.000 1.044 152 F HN 0.394 nan 8.300 nan 0.000 0.560 153 P HA 0.135 nan 4.420 nan 0.000 0.236 153 P C 0.764 178.258 177.300 0.324 0.000 1.177 153 P CA 1.157 64.412 63.100 0.259 0.000 0.773 153 P CB 0.359 32.121 31.700 0.103 0.000 0.878 154 G N 0.401 109.352 108.800 0.252 0.000 2.615 154 G HA2 -0.167 4.227 3.960 0.724 0.000 0.218 154 G HA3 -0.167 4.227 3.960 0.724 0.000 0.218 154 G C -0.161 174.896 174.900 0.262 0.000 1.339 154 G CA -0.206 45.012 45.100 0.197 0.000 0.884 154 G HN 0.489 nan 8.290 nan 0.000 0.559 155 T N -1.210 113.446 114.554 0.170 0.000 2.856 155 T HA 0.258 5.042 4.350 0.724 0.000 0.306 155 T C 1.436 176.191 174.700 0.091 0.000 1.062 155 T CA 0.849 63.046 62.100 0.161 0.000 1.083 155 T CB 1.051 69.964 68.868 0.076 0.000 0.984 155 T HN 1.376 nan 8.240 nan 0.000 0.542 156 W N 2.149 123.259 121.300 -0.317 0.000 2.305 156 W HA -0.274 4.290 4.660 -0.160 0.000 0.308 156 W C 1.777 178.133 176.519 -0.272 0.000 1.226 156 W CA 2.031 58.954 57.345 -0.703 0.000 1.253 156 W CB -0.251 28.819 29.460 -0.650 0.000 1.146 156 W HN 1.039 nan 8.180 nan 0.000 0.507 157 E N 0.368 120.337 120.200 -0.385 0.000 2.085 157 E HA -0.275 4.509 4.350 0.724 0.000 0.194 157 E C 2.014 178.412 176.600 -0.336 0.000 0.994 157 E CA 2.230 58.381 56.400 -0.415 0.000 0.801 157 E CB -0.343 29.263 29.700 -0.157 0.000 0.743 157 E HN 0.419 nan 8.360 nan 0.000 0.453 158 E N -0.627 119.466 120.200 -0.178 0.000 2.072 158 E HA -0.204 4.580 4.350 0.724 0.000 0.191 158 E C 1.875 178.393 176.600 -0.137 0.000 0.985 158 E CA 1.084 57.416 56.400 -0.114 0.000 0.801 158 E CB -0.271 29.417 29.700 -0.019 0.000 0.750 158 E HN 0.365 nan 8.360 nan 0.000 0.452 159 Y N 1.414 121.585 120.300 -0.216 0.000 2.097 159 Y HA -0.266 4.702 4.550 0.697 0.000 0.282 159 Y C 2.218 177.943 175.900 -0.291 0.000 1.152 159 Y CA 1.360 59.362 58.100 -0.164 0.000 1.136 159 Y CB -0.276 38.203 38.460 0.031 0.000 0.975 159 Y HN 0.042 nan 8.280 nan 0.000 0.498 160 L N 0.906 121.729 121.223 -0.667 0.000 2.081 160 L HA -0.206 4.568 4.340 0.724 0.000 0.212 160 L C 2.238 178.914 176.870 -0.324 0.000 1.080 160 L CA 2.393 56.834 54.840 -0.664 0.000 0.754 160 L CB -1.017 40.399 42.059 -1.073 0.000 0.893 160 L HN 0.375 nan 8.230 nan 0.000 0.433 161 E N -0.045 119.970 120.200 -0.309 0.000 2.077 161 E HA -0.237 4.547 4.350 0.724 0.000 0.193 161 E C 2.127 178.628 176.600 -0.165 0.000 0.989 161 E CA 1.749 58.038 56.400 -0.184 0.000 0.800 161 E CB -0.124 29.481 29.700 -0.158 0.000 0.746 161 E HN 0.524 nan 8.360 nan 0.000 0.452 162 K N -0.668 119.587 120.400 -0.242 0.000 2.057 162 K HA -0.140 4.614 4.320 0.724 0.000 0.207 162 K C 2.154 178.630 176.600 -0.207 0.000 1.049 162 K CA 1.366 57.514 56.287 -0.231 0.000 0.931 162 K CB -0.403 31.933 32.500 -0.275 0.000 0.714 162 K HN 0.164 nan 8.250 nan 0.000 0.440 163 F N 1.791 121.473 119.950 -0.446 0.000 2.102 163 F HA -0.153 4.817 4.527 0.737 0.000 0.298 163 F C 1.853 177.635 175.800 -0.030 0.000 1.105 163 F CA 1.248 59.124 58.000 -0.206 0.000 1.239 163 F CB -0.134 38.786 39.000 -0.132 0.000 0.991 163 F HN -0.120 nan 8.300 nan 0.000 0.474 164 L N -0.123 121.178 121.223 0.130 0.000 2.131 164 L HA -0.210 4.565 4.340 0.724 0.000 0.210 164 L C 2.199 179.093 176.870 0.040 0.000 1.092 164 L CA 1.863 56.760 54.840 0.095 0.000 0.759 164 L CB -0.779 41.300 42.059 0.033 0.000 0.903 164 L HN 0.366 nan 8.230 nan 0.000 0.435 165 T N -4.312 110.228 114.554 -0.024 0.000 3.086 165 T HA 0.264 5.048 4.350 0.724 0.000 0.250 165 T C 1.312 176.003 174.700 -0.015 0.000 1.074 165 T CA 0.308 62.394 62.100 -0.024 0.000 0.988 165 T CB 0.516 69.359 68.868 -0.042 0.000 0.988 165 T HN 0.419 nan 8.240 nan 0.000 0.530 166 G N 2.019 110.792 108.800 -0.044 0.000 2.147 166 G HA2 -0.263 4.131 3.960 0.724 0.000 0.244 166 G HA3 -0.263 4.131 3.960 0.724 0.000 0.244 166 G C 0.177 175.097 174.900 0.033 0.000 1.005 166 G CA 0.093 45.195 45.100 0.004 0.000 0.713 166 G HN 0.583 nan 8.290 nan 0.000 0.515 167 K N 0.317 120.707 120.400 -0.016 0.000 3.165 167 K HA 0.452 5.206 4.320 0.724 0.000 0.259 167 K C 0.487 177.082 176.600 -0.009 0.000 1.282 167 K CA 0.318 56.599 56.287 -0.010 0.000 1.259 167 K CB 0.509 32.985 32.500 -0.039 0.000 1.546 167 K HN 0.641 nan 8.250 nan 0.000 0.384 168 V N -3.371 116.577 119.914 0.056 0.000 3.130 168 V HA 0.698 5.252 4.120 0.724 0.000 0.310 168 V C -0.223 175.980 176.094 0.182 0.000 1.158 168 V CA -1.666 60.682 62.300 0.081 0.000 1.029 168 V CB 1.535 33.420 31.823 0.104 0.000 1.057 168 V HN 0.180 nan 8.190 nan 0.000 0.436 169 A N 1.248 124.177 122.820 0.181 0.000 2.546 169 A HA 0.495 5.249 4.320 0.724 0.000 0.243 169 A C 0.210 178.038 177.584 0.407 0.000 1.063 169 A CA 0.883 53.050 52.037 0.216 0.000 0.757 169 A CB -1.257 17.875 19.000 0.220 0.000 0.991 169 A HN 1.809 nan 8.150 nan 0.000 0.503 170 Y N 0.122 120.568 120.300 0.244 0.000 4.936 170 Y HA -0.225 4.758 4.550 0.721 0.000 0.260 170 Y C 1.522 177.662 175.900 0.400 0.000 0.928 170 Y CA 1.500 59.738 58.100 0.229 0.000 1.869 170 Y CB -1.794 36.697 38.460 0.052 0.000 1.344 170 Y HN 2.492 nan 8.280 nan 0.000 0.521 171 G N -0.068 109.046 108.800 0.523 0.000 2.562 171 G HA2 -0.239 4.155 3.960 0.724 0.000 0.250 171 G HA3 -0.239 4.155 3.960 0.724 0.000 0.250 171 G C 0.007 175.197 174.900 0.482 0.000 1.269 171 G CA -0.031 45.367 45.100 0.496 0.000 0.919 171 G HN 1.185 nan 8.290 nan 0.000 0.574 172 S N -0.371 115.557 115.700 0.380 0.000 2.531 172 S HA 0.277 5.181 4.470 0.724 0.000 0.279 172 S C 0.965 175.660 174.600 0.158 0.000 1.305 172 S CA 0.940 59.273 58.200 0.221 0.000 1.058 172 S CB 0.427 63.775 63.200 0.248 0.000 0.899 172 S HN 1.183 nan 8.310 nan 0.000 0.493 173 W N 5.978 126.958 121.300 -0.533 0.000 2.388 173 W HA -0.064 5.042 4.660 0.744 0.000 0.294 173 W C 0.926 177.220 176.519 -0.376 0.000 1.212 173 W CA 1.041 57.834 57.345 -0.920 0.000 1.271 173 W CB -0.358 28.385 29.460 -1.195 0.000 1.126 173 W HN 0.852 nan 8.180 nan 0.000 0.535 174 F N 0.560 120.556 119.950 0.077 0.000 2.075 174 F HA -0.229 4.728 4.527 0.717 0.000 0.297 174 F C 2.577 178.323 175.800 -0.091 0.000 1.113 174 F CA 2.190 60.172 58.000 -0.030 0.000 1.218 174 F CB -1.457 37.572 39.000 0.048 0.000 0.984 174 F HN -0.292 nan 8.300 nan 0.000 0.472 175 T N -1.395 113.292 114.554 0.221 0.000 2.746 175 T HA -0.235 4.549 4.350 0.724 0.000 0.267 175 T C 1.918 176.736 174.700 0.197 0.000 1.039 175 T CA 1.639 63.853 62.100 0.189 0.000 1.142 175 T CB -0.546 68.467 68.868 0.242 0.000 0.866 175 T HN 0.336 nan 8.240 nan 0.000 0.444 176 H N 1.159 120.318 119.070 0.148 0.000 2.267 176 H HA -0.106 4.886 4.556 0.725 0.000 0.297 176 H C 2.520 177.987 175.328 0.231 0.000 1.080 176 H CA 2.261 58.467 56.048 0.264 0.000 1.278 176 H CB -0.461 29.530 29.762 0.382 0.000 1.365 176 H HN 0.324 nan 8.280 nan 0.000 0.489 177 V N -0.558 119.423 119.914 0.112 0.000 2.427 177 V HA -0.139 4.415 4.120 0.724 0.000 0.248 177 V C 2.298 178.530 176.094 0.230 0.000 1.051 177 V CA 1.751 64.158 62.300 0.179 0.000 1.048 177 V CB -0.435 31.295 31.823 -0.155 0.000 0.666 177 V HN 0.173 nan 8.190 nan 0.000 0.456 178 K N 0.998 121.460 120.400 0.104 0.000 2.025 178 K HA -0.081 4.673 4.320 0.724 0.000 0.207 178 K C 2.121 178.807 176.600 0.144 0.000 1.049 178 K CA 1.983 58.345 56.287 0.126 0.000 0.933 178 K CB -0.391 32.154 32.500 0.074 0.000 0.714 178 K HN 0.657 nan 8.250 nan 0.000 0.438 179 N N -0.347 118.396 118.700 0.072 0.000 2.188 179 N HA -0.158 5.016 4.740 0.724 0.000 0.184 179 N C 1.607 177.050 175.510 -0.113 0.000 1.018 179 N CA 0.933 53.956 53.050 -0.045 0.000 0.858 179 N CB -0.072 38.351 38.487 -0.106 0.000 0.989 179 N HN 0.257 nan 8.380 nan 0.000 0.426 180 W N 0.947 122.165 121.300 -0.136 0.000 2.418 180 W HA -0.042 5.052 4.660 0.723 0.000 0.292 180 W C 2.245 178.727 176.519 -0.062 0.000 1.213 180 W CA 0.197 57.376 57.345 -0.277 0.000 1.283 180 W CB -0.292 28.571 29.460 -0.995 0.000 1.119 180 W HN 0.237 nan 8.180 nan 0.000 0.542 181 W N 1.813 123.164 121.300 0.085 0.000 2.358 181 W HA -0.209 4.887 4.660 0.727 0.000 0.303 181 W C 1.558 178.001 176.519 -0.127 0.000 1.208 181 W CA 1.606 58.867 57.345 -0.141 0.000 1.274 181 W CB -0.527 28.741 29.460 -0.321 0.000 1.138 181 W HN -0.103 nan 8.180 nan 0.000 0.515 182 K N 0.065 120.473 120.400 0.013 0.000 2.074 182 K HA -0.224 4.530 4.320 0.724 0.000 0.209 182 K C 2.146 178.632 176.600 -0.190 0.000 1.048 182 K CA 1.506 57.726 56.287 -0.112 0.000 0.926 182 K CB -0.412 32.057 32.500 -0.051 0.000 0.713 182 K HN -0.116 nan 8.250 nan 0.000 0.444 183 R N 1.530 121.925 120.500 -0.175 0.000 2.159 183 R HA -0.153 4.621 4.340 0.724 0.000 0.237 183 R C 1.959 178.214 176.300 -0.075 0.000 1.131 183 R CA 1.374 57.359 56.100 -0.191 0.000 0.982 183 R CB -0.212 29.934 30.300 -0.256 0.000 0.868 183 R HN 0.389 nan 8.270 nan 0.000 0.453 184 K N 0.094 120.438 120.400 -0.095 0.000 2.439 184 K HA -0.089 4.665 4.320 0.724 0.000 0.197 184 K C 0.954 177.484 176.600 -0.117 0.000 1.041 184 K CA 1.208 57.454 56.287 -0.068 0.000 0.970 184 K CB 0.146 32.544 32.500 -0.171 0.000 0.773 184 K HN -0.094 nan 8.250 nan 0.000 0.479 185 E N 1.342 121.443 120.200 -0.165 0.000 2.371 185 E HA -0.077 4.707 4.350 0.724 0.000 0.194 185 E C 0.973 177.529 176.600 -0.073 0.000 1.012 185 E CA 0.907 57.226 56.400 -0.135 0.000 0.860 185 E CB 0.355 29.959 29.700 -0.160 0.000 0.811 185 E HN 0.625 nan 8.360 nan 0.000 0.502 186 E N -1.316 118.853 120.200 -0.052 0.000 2.526 186 E HA 0.106 4.890 4.350 0.724 0.000 0.208 186 E C -0.116 176.547 176.600 0.106 0.000 0.997 186 E CA -0.051 56.339 56.400 -0.016 0.000 0.961 186 E CB 0.315 29.962 29.700 -0.087 0.000 1.030 186 E HN 0.134 nan 8.360 nan 0.000 0.483 187 H N 0.841 119.937 119.070 0.044 0.000 3.012 187 H HA 0.264 5.255 4.556 0.724 0.000 0.367 187 H C -2.707 172.731 175.328 0.183 0.000 1.211 187 H CA -1.833 54.312 56.048 0.162 0.000 1.139 187 H CB 2.283 32.230 29.762 0.308 0.000 1.838 187 H HN -0.209 nan 8.280 nan 0.000 0.550 188 P HA 0.158 nan 4.420 nan 0.000 0.266 188 P C -0.831 176.714 177.300 0.409 0.000 1.419 188 P CA 0.601 63.802 63.100 0.169 0.000 1.112 188 P CB -0.361 31.390 31.700 0.086 0.000 1.438 189 I N 4.078 124.813 120.570 0.275 0.000 2.468 189 I HA 0.197 4.801 4.170 0.724 0.000 0.285 189 I C -0.015 176.055 176.117 -0.077 0.000 1.039 189 I CA -1.234 60.200 61.300 0.224 0.000 1.074 189 I CB 2.302 40.515 38.000 0.355 0.000 1.228 189 I HN 0.070 nan 8.210 nan 0.000 0.436 190 L N 7.543 128.488 121.223 -0.463 0.000 2.325 190 L HA 0.379 5.153 4.340 0.724 0.000 0.284 190 L C -1.105 175.696 176.870 -0.114 0.000 1.089 190 L CA 0.332 54.856 54.840 -0.526 0.000 0.836 190 L CB 0.263 41.700 42.059 -1.037 0.000 1.184 190 L HN 0.416 nan 8.230 nan 0.000 0.444 191 F N 6.244 126.122 119.950 -0.121 0.000 2.404 191 F HA 0.621 5.582 4.527 0.722 0.000 0.354 191 F C -1.019 174.737 175.800 -0.074 0.000 1.122 191 F CA -0.572 57.430 58.000 0.003 0.000 1.080 191 F CB 0.731 39.791 39.000 0.100 0.000 1.131 191 F HN 0.361 nan 8.300 nan 0.000 0.471 192 L N 5.797 126.847 121.223 -0.290 0.000 2.323 192 L HA 0.481 5.255 4.340 0.724 0.000 0.265 192 L C -1.464 175.209 176.870 -0.330 0.000 1.012 192 L CA -1.208 53.513 54.840 -0.198 0.000 0.820 192 L CB 2.204 44.159 42.059 -0.175 0.000 1.334 192 L HN 0.488 nan 8.230 nan 0.000 0.427 193 Y N -0.366 119.947 120.300 0.023 0.000 2.341 193 Y HA 0.159 5.142 4.550 0.722 0.000 0.338 193 Y C 0.506 176.479 175.900 0.122 0.000 0.965 193 Y CA -0.444 57.716 58.100 0.101 0.000 1.108 193 Y CB 1.382 39.912 38.460 0.118 0.000 1.180 193 Y HN 0.430 nan 8.280 nan 0.000 0.458 194 Y N 1.841 122.283 120.300 0.236 0.000 2.151 194 Y HA -0.301 4.686 4.550 0.729 0.000 0.284 194 Y C 1.576 177.634 175.900 0.263 0.000 1.166 194 Y CA 2.270 60.506 58.100 0.227 0.000 1.163 194 Y CB 0.304 38.922 38.460 0.263 0.000 0.974 194 Y HN 0.694 nan 8.280 nan 0.000 0.511 195 E N 0.294 120.785 120.200 0.485 0.000 2.150 195 E HA -0.173 4.611 4.350 0.724 0.000 0.193 195 E C 1.716 178.414 176.600 0.163 0.000 0.985 195 E CA 1.442 58.034 56.400 0.319 0.000 0.814 195 E CB -0.259 29.613 29.700 0.287 0.000 0.752 195 E HN 0.552 nan 8.360 nan 0.000 0.466 196 D N -0.042 120.450 120.400 0.153 0.000 2.117 196 D HA -0.155 4.919 4.640 0.724 0.000 0.197 196 D C 1.823 178.139 176.300 0.027 0.000 0.987 196 D CA 0.920 54.971 54.000 0.086 0.000 0.829 196 D CB -0.253 40.618 40.800 0.118 0.000 0.961 196 D HN 0.124 nan 8.370 nan 0.000 0.460 197 M N 0.706 120.275 119.600 -0.051 0.000 2.149 197 M HA -0.171 4.743 4.480 0.724 0.000 0.261 197 M C 1.779 178.085 176.300 0.009 0.000 1.064 197 M CA 1.535 56.715 55.300 -0.200 0.000 1.102 197 M CB -0.018 32.181 32.600 -0.668 0.000 1.369 197 M HN -0.226 nan 8.290 nan 0.000 0.408 198 K N -0.005 120.463 120.400 0.114 0.000 2.062 198 K HA -0.131 4.623 4.320 0.724 0.000 0.205 198 K C 1.999 178.663 176.600 0.106 0.000 1.051 198 K CA 1.851 58.246 56.287 0.180 0.000 0.941 198 K CB -0.329 32.214 32.500 0.072 0.000 0.719 198 K HN 0.592 nan 8.250 nan 0.000 0.440 199 E N -0.408 119.839 120.200 0.078 0.000 2.028 199 E HA -0.149 4.635 4.350 0.724 0.000 0.191 199 E C -0.037 176.595 176.600 0.052 0.000 0.988 199 E CA 0.959 57.394 56.400 0.058 0.000 0.799 199 E CB 0.108 29.838 29.700 0.051 0.000 0.755 199 E HN 0.079 nan 8.360 nan 0.000 0.447 200 N N -0.203 118.524 118.700 0.046 0.000 2.790 200 N HA 0.153 5.327 4.740 0.724 0.000 0.256 200 N C -2.316 173.209 175.510 0.024 0.000 1.409 200 N CA -1.733 51.339 53.050 0.037 0.000 0.799 200 N CB 1.414 39.919 38.487 0.030 0.000 1.170 200 N HN 0.019 nan 8.380 nan 0.000 0.507 201 P HA -0.146 nan 4.420 nan 0.000 0.217 201 P C 1.327 178.630 177.300 0.005 0.000 1.150 201 P CA 0.957 64.064 63.100 0.012 0.000 0.832 201 P CB 0.730 32.485 31.700 0.092 0.000 0.787 202 K N 0.328 120.745 120.400 0.029 0.000 2.020 202 K HA -0.213 4.541 4.320 0.724 0.000 0.212 202 K C 2.147 178.755 176.600 0.014 0.000 1.050 202 K CA 1.558 57.861 56.287 0.026 0.000 0.929 202 K CB -0.317 32.203 32.500 0.033 0.000 0.714 202 K HN -0.153 nan 8.250 nan 0.000 0.443 203 E N 0.555 120.764 120.200 0.014 0.000 2.110 203 E HA -0.160 4.624 4.350 0.724 0.000 0.193 203 E C 2.034 178.636 176.600 0.003 0.000 0.988 203 E CA 1.040 57.449 56.400 0.014 0.000 0.804 203 E CB -0.016 29.697 29.700 0.021 0.000 0.745 203 E HN 0.351 nan 8.360 nan 0.000 0.458 204 E N 0.291 120.481 120.200 -0.018 0.000 2.072 204 E HA -0.062 4.722 4.350 0.724 0.000 0.190 204 E C 2.387 178.953 176.600 -0.057 0.000 0.982 204 E CA 0.364 56.736 56.400 -0.045 0.000 0.803 204 E CB -0.259 29.383 29.700 -0.097 0.000 0.755 204 E HN 0.329 nan 8.360 nan 0.000 0.453 205 I N 1.162 121.697 120.570 -0.058 0.000 2.226 205 I HA -0.281 4.323 4.170 0.724 0.000 0.245 205 I C 2.255 178.368 176.117 -0.007 0.000 1.100 205 I CA 1.165 62.439 61.300 -0.043 0.000 1.374 205 I CB -0.176 37.806 38.000 -0.031 0.000 1.057 205 I HN 0.022 nan 8.210 nan 0.000 0.413 206 K N 0.866 121.269 120.400 0.005 0.000 2.152 206 K HA -0.215 4.539 4.320 0.724 0.000 0.206 206 K C 2.058 178.677 176.600 0.032 0.000 1.048 206 K CA 1.413 57.712 56.287 0.020 0.000 0.933 206 K CB -0.106 32.407 32.500 0.021 0.000 0.721 206 K HN 0.300 nan 8.250 nan 0.000 0.447 207 K N 0.549 120.964 120.400 0.024 0.000 2.057 207 K HA -0.075 4.679 4.320 0.724 0.000 0.206 207 K C 2.039 178.682 176.600 0.072 0.000 1.050 207 K CA 1.221 57.530 56.287 0.037 0.000 0.935 207 K CB -0.088 32.416 32.500 0.008 0.000 0.715 207 K HN 0.111 nan 8.250 nan 0.000 0.439 208 I N 0.904 121.503 120.570 0.049 0.000 2.252 208 I HA -0.256 4.348 4.170 0.724 0.000 0.245 208 I C 2.201 178.390 176.117 0.120 0.000 1.102 208 I CA 1.119 62.478 61.300 0.098 0.000 1.385 208 I CB -0.277 37.741 38.000 0.029 0.000 1.064 208 I HN 0.099 nan 8.210 nan 0.000 0.414 209 I N 0.577 121.188 120.570 0.068 0.000 2.163 209 I HA -0.309 4.296 4.170 0.724 0.000 0.243 209 I C 2.819 178.973 176.117 0.062 0.000 1.085 209 I CA 1.545 62.875 61.300 0.050 0.000 1.347 209 I CB -0.392 37.627 38.000 0.031 0.000 1.044 209 I HN 0.160 nan 8.210 nan 0.000 0.408 210 R N -0.114 120.434 120.500 0.081 0.000 2.073 210 R HA -0.202 4.572 4.340 0.724 0.000 0.234 210 R C 2.380 178.756 176.300 0.127 0.000 1.134 210 R CA 1.735 57.887 56.100 0.087 0.000 0.952 210 R CB -0.632 29.722 30.300 0.089 0.000 0.850 210 R HN 0.240 nan 8.270 nan 0.000 0.433 211 F N 1.471 121.425 119.950 0.006 0.000 2.216 211 F HA -0.098 4.864 4.527 0.724 0.000 0.300 211 F C 1.654 177.459 175.800 0.008 0.000 1.085 211 F CA 1.309 59.315 58.000 0.010 0.000 1.326 211 F CB -0.034 38.974 39.000 0.014 0.000 1.027 211 F HN -0.080 nan 8.300 nan 0.000 0.497 212 L N 0.091 121.304 121.223 -0.017 0.000 2.591 212 L HA 0.060 4.834 4.340 0.724 0.000 0.228 212 L C 0.195 177.010 176.870 -0.091 0.000 1.133 212 L CA 0.339 55.110 54.840 -0.114 0.000 0.880 212 L CB -0.753 41.291 42.059 -0.025 0.000 1.033 212 L HN 0.115 nan 8.230 nan 0.000 0.450 213 E N 0.268 120.432 120.200 -0.060 0.000 2.271 213 E HA -0.172 4.612 4.350 0.724 0.000 0.223 213 E C -0.372 176.213 176.600 -0.024 0.000 1.223 213 E CA 0.343 56.719 56.400 -0.040 0.000 0.704 213 E CB -0.874 28.789 29.700 -0.063 0.000 1.194 213 E HN 0.224 nan 8.360 nan 0.000 0.375 214 K N 0.566 120.961 120.400 -0.010 0.000 2.221 214 K HA 0.444 5.199 4.320 0.724 0.000 0.243 214 K C -0.224 176.376 176.600 -0.001 0.000 0.968 214 K CA -0.865 55.417 56.287 -0.007 0.000 0.846 214 K CB 1.142 33.640 32.500 -0.004 0.000 1.141 214 K HN 0.118 nan 8.250 nan 0.000 0.434 215 N N 1.787 120.486 118.700 -0.003 0.000 2.706 215 N HA 0.342 5.516 4.740 0.724 0.000 0.240 215 N C -1.057 174.453 175.510 -0.000 0.000 1.039 215 N CA -0.301 52.749 53.050 -0.000 0.000 0.888 215 N CB 0.694 39.179 38.487 -0.003 0.000 1.128 215 N HN 0.127 nan 8.380 nan 0.000 0.512 216 L N 1.593 122.818 121.223 0.003 0.000 2.385 216 L HA 0.512 5.286 4.340 0.724 0.000 0.273 216 L C -0.127 176.746 176.870 0.006 0.000 0.990 216 L CA -1.220 53.622 54.840 0.003 0.000 0.821 216 L CB 1.325 43.387 42.059 0.004 0.000 1.279 216 L HN 0.473 nan 8.230 nan 0.000 0.412 217 N N 0.117 118.819 118.700 0.004 0.000 2.418 217 N HA 0.134 5.308 4.740 0.724 0.000 0.283 217 N C 0.197 175.713 175.510 0.009 0.000 1.267 217 N CA -0.548 52.505 53.050 0.006 0.000 0.975 217 N CB 0.504 38.993 38.487 0.003 0.000 1.167 217 N HN 0.404 nan 8.380 nan 0.000 0.581 218 D N -0.837 119.568 120.400 0.009 0.000 2.178 218 D HA -0.153 4.921 4.640 0.724 0.000 0.202 218 D C 1.351 177.659 176.300 0.013 0.000 0.974 218 D CA 0.989 54.996 54.000 0.013 0.000 0.841 218 D CB -0.177 40.630 40.800 0.012 0.000 0.953 218 D HN 0.789 nan 8.370 nan 0.000 0.478 219 E N 0.372 120.576 120.200 0.008 0.000 2.058 219 E HA -0.176 4.609 4.350 0.724 0.000 0.194 219 E C 2.167 178.772 176.600 0.009 0.000 0.997 219 E CA 0.807 57.210 56.400 0.006 0.000 0.801 219 E CB -0.121 29.578 29.700 -0.001 0.000 0.746 219 E HN 0.236 nan 8.360 nan 0.000 0.450 220 I N 0.635 121.209 120.570 0.007 0.000 2.179 220 I HA -0.253 4.351 4.170 0.724 0.000 0.242 220 I C 2.534 178.662 176.117 0.018 0.000 1.088 220 I CA 0.427 61.730 61.300 0.006 0.000 1.357 220 I CB -0.207 37.792 38.000 -0.001 0.000 1.051 220 I HN 0.253 nan 8.210 nan 0.000 0.409 221 L N 0.932 122.167 121.223 0.021 0.000 1.990 221 L HA -0.299 4.475 4.340 0.724 0.000 0.213 221 L C 1.961 178.860 176.870 0.047 0.000 1.072 221 L CA 2.108 56.966 54.840 0.031 0.000 0.755 221 L CB -0.908 41.166 42.059 0.026 0.000 0.889 221 L HN 0.220 nan 8.230 nan 0.000 0.432 222 D N -0.917 119.510 120.400 0.045 0.000 2.144 222 D HA -0.195 4.879 4.640 0.724 0.000 0.199 222 D C 2.306 178.660 176.300 0.090 0.000 0.984 222 D CA 1.043 55.080 54.000 0.061 0.000 0.834 222 D CB -0.206 40.618 40.800 0.040 0.000 0.955 222 D HN 0.374 nan 8.370 nan 0.000 0.465 223 R N 0.367 120.908 120.500 0.069 0.000 2.096 223 R HA -0.068 4.706 4.340 0.724 0.000 0.235 223 R C 2.286 178.667 176.300 0.135 0.000 1.127 223 R CA 0.729 56.884 56.100 0.092 0.000 0.968 223 R CB -0.172 30.151 30.300 0.038 0.000 0.861 223 R HN 0.181 nan 8.270 nan 0.000 0.440 224 I N 0.379 121.009 120.570 0.100 0.000 2.233 224 I HA -0.269 4.335 4.170 0.724 0.000 0.243 224 I C 2.174 178.392 176.117 0.168 0.000 1.093 224 I CA 1.074 62.447 61.300 0.123 0.000 1.380 224 I CB -0.200 37.845 38.000 0.074 0.000 1.067 224 I HN 0.136 nan 8.210 nan 0.000 0.413 225 I N 0.318 120.974 120.570 0.143 0.000 2.118 225 I HA -0.402 4.203 4.170 0.724 0.000 0.241 225 I C 2.710 178.938 176.117 0.185 0.000 1.070 225 I CA 2.005 63.399 61.300 0.158 0.000 1.327 225 I CB -0.673 37.404 38.000 0.128 0.000 1.034 225 I HN 0.296 nan 8.210 nan 0.000 0.405 226 H N 0.029 119.165 119.070 0.110 0.000 2.293 226 H HA -0.282 4.709 4.556 0.724 0.000 0.300 226 H C 2.330 177.732 175.328 0.122 0.000 1.082 226 H CA 2.383 58.491 56.048 0.100 0.000 1.308 226 H CB -0.268 29.541 29.762 0.079 0.000 1.375 226 H HN 0.471 nan 8.280 nan 0.000 0.495 227 H N -0.928 118.159 119.070 0.028 0.000 2.491 227 H HA -0.027 4.964 4.556 0.724 0.000 0.290 227 H C 1.457 176.774 175.328 -0.018 0.000 1.050 227 H CA 1.668 57.700 56.048 -0.026 0.000 1.309 227 H CB 0.064 29.857 29.762 0.050 0.000 1.392 227 H HN 0.477 nan 8.280 nan 0.000 0.554 228 T N -1.581 113.018 114.554 0.075 0.000 3.134 228 T HA 0.170 4.955 4.350 0.724 0.000 0.260 228 T C 0.560 175.357 174.700 0.162 0.000 1.027 228 T CA -0.078 62.105 62.100 0.138 0.000 0.913 228 T CB -0.349 68.711 68.868 0.320 0.000 1.046 228 T HN 0.353 nan 8.240 nan 0.000 0.553 229 S N 0.568 116.281 115.700 0.020 0.000 2.579 229 S HA 0.308 5.212 4.470 0.724 0.000 0.275 229 S C 0.807 175.343 174.600 -0.107 0.000 1.345 229 S CA -0.814 57.382 58.200 -0.007 0.000 1.031 229 S CB 0.303 63.478 63.200 -0.042 0.000 0.892 229 S HN 0.219 nan 8.310 nan 0.000 0.529 230 F N 1.927 121.715 119.950 -0.269 0.000 2.065 230 F HA -0.127 4.836 4.527 0.727 0.000 0.298 230 F C 2.368 178.065 175.800 -0.173 0.000 1.112 230 F CA 2.217 60.050 58.000 -0.279 0.000 1.212 230 F CB -0.457 38.374 39.000 -0.281 0.000 0.975 230 F HN 0.658 nan 8.300 nan 0.000 0.476 231 E N 0.129 120.283 120.200 -0.077 0.000 2.130 231 E HA -0.176 4.608 4.350 0.724 0.000 0.196 231 E C 2.479 178.941 176.600 -0.230 0.000 0.998 231 E CA 1.527 57.840 56.400 -0.146 0.000 0.806 231 E CB -0.837 28.851 29.700 -0.020 0.000 0.738 231 E HN 0.388 nan 8.360 nan 0.000 0.459 232 V N 0.952 120.717 119.914 -0.248 0.000 2.407 232 V HA -0.172 4.382 4.120 0.724 0.000 0.245 232 V C 2.405 178.329 176.094 -0.284 0.000 1.041 232 V CA 1.351 63.491 62.300 -0.267 0.000 1.040 232 V CB -0.429 31.184 31.823 -0.350 0.000 0.671 232 V HN 0.225 nan 8.190 nan 0.000 0.455 233 M N 0.628 120.038 119.600 -0.318 0.000 2.213 233 M HA -0.192 4.722 4.480 0.724 0.000 0.263 233 M C 2.234 178.365 176.300 -0.282 0.000 1.062 233 M CA 1.886 57.016 55.300 -0.285 0.000 1.105 233 M CB -0.493 31.971 32.600 -0.228 0.000 1.385 233 M HN 0.466 nan 8.290 nan 0.000 0.417 234 K N -0.498 119.640 120.400 -0.436 0.000 2.283 234 K HA -0.098 4.656 4.320 0.724 0.000 0.202 234 K C 0.652 177.130 176.600 -0.204 0.000 1.048 234 K CA 1.412 57.462 56.287 -0.395 0.000 0.948 234 K CB -0.053 32.032 32.500 -0.692 0.000 0.742 234 K HN 0.190 nan 8.250 nan 0.000 0.458 235 D N 0.454 120.738 120.400 -0.193 0.000 2.349 235 D HA -0.022 5.052 4.640 0.724 0.000 0.214 235 D C -0.403 175.834 176.300 -0.106 0.000 1.063 235 D CA 0.151 54.077 54.000 -0.123 0.000 0.847 235 D CB -0.015 40.720 40.800 -0.108 0.000 0.933 235 D HN 0.172 nan 8.370 nan 0.000 0.513 236 N N 2.355 120.977 118.700 -0.130 0.000 2.415 236 N HA 0.047 5.221 4.740 0.724 0.000 0.246 236 N C -1.676 173.784 175.510 -0.084 0.000 1.078 236 N CA -1.686 51.292 53.050 -0.119 0.000 0.942 236 N CB 1.514 39.898 38.487 -0.171 0.000 1.140 236 N HN -0.095 nan 8.380 nan 0.000 0.501 237 P HA -0.081 nan 4.420 nan 0.000 0.230 237 P C 1.031 178.352 177.300 0.035 0.000 1.158 237 P CA 0.780 63.884 63.100 0.006 0.000 0.769 237 P CB 0.440 32.159 31.700 0.031 0.000 0.807 238 L N -0.468 120.684 121.223 -0.117 0.000 2.492 238 L HA 0.020 4.794 4.340 0.724 0.000 0.223 238 L C 2.050 178.801 176.870 -0.198 0.000 1.132 238 L CA 0.710 55.398 54.840 -0.253 0.000 0.850 238 L CB -0.165 41.657 42.059 -0.394 0.000 0.966 238 L HN -0.056 nan 8.230 nan 0.000 0.454 239 V N -4.760 115.064 119.914 -0.150 0.000 3.411 239 V HA 0.170 4.724 4.120 0.724 0.000 0.287 239 V C 1.254 177.289 176.094 -0.099 0.000 1.543 239 V CA 0.252 62.452 62.300 -0.167 0.000 1.028 239 V CB -0.106 31.666 31.823 -0.085 0.000 0.840 239 V HN 0.393 nan 8.190 nan 0.000 0.435 240 N N -0.427 118.261 118.700 -0.021 0.000 2.398 240 N HA 0.017 5.191 4.740 0.724 0.000 0.188 240 N C 0.631 176.300 175.510 0.265 0.000 1.122 240 N CA 0.287 53.413 53.050 0.126 0.000 0.866 240 N CB -0.593 37.930 38.487 0.059 0.000 0.970 240 N HN 0.576 nan 8.380 nan 0.000 0.462 241 Y N -1.219 119.135 120.300 0.089 0.000 4.841 241 Y HA -0.304 4.682 4.550 0.726 0.000 0.242 241 Y C 1.330 177.351 175.900 0.203 0.000 1.002 241 Y CA 1.116 59.296 58.100 0.134 0.000 2.011 241 Y CB -2.536 35.811 38.460 -0.188 0.000 1.554 241 Y HN 0.433 nan 8.280 nan 0.000 0.618 242 T N -2.935 111.681 114.554 0.103 0.000 3.160 242 T HA -0.106 4.679 4.350 0.724 0.000 0.257 242 T C 1.410 176.104 174.700 -0.010 0.000 1.147 242 T CA 1.145 63.163 62.100 -0.138 0.000 1.064 242 T CB -0.357 68.364 68.868 -0.246 0.000 0.949 242 T HN 0.711 nan 8.240 nan 0.000 0.526 243 H N 0.639 119.638 119.070 -0.118 0.000 2.548 243 H HA 0.293 5.283 4.556 0.723 0.000 0.268 243 H C 0.627 175.839 175.328 -0.194 0.000 0.975 243 H CA -0.357 55.521 56.048 -0.283 0.000 1.195 243 H CB -0.579 28.727 29.762 -0.760 0.000 1.397 243 H HN 0.344 nan 8.280 nan 0.000 0.572 244 L N 2.334 123.262 121.223 -0.493 0.000 2.452 244 L HA 0.224 4.998 4.340 0.724 0.000 0.267 244 L C -1.837 174.964 176.870 -0.116 0.000 1.188 244 L CA -1.848 52.805 54.840 -0.312 0.000 0.821 244 L CB 0.385 42.358 42.059 -0.143 0.000 1.102 244 L HN 0.050 nan 8.230 nan 0.000 0.470 245 P HA -0.030 nan 4.420 nan 0.000 0.267 245 P C 0.747 178.039 177.300 -0.013 0.000 1.200 245 P CA -0.053 63.021 63.100 -0.043 0.000 0.772 245 P CB 0.516 32.195 31.700 -0.035 0.000 0.855 246 T N -2.098 112.456 114.554 -0.000 0.000 2.929 246 T HA -0.164 4.620 4.350 0.724 0.000 0.271 246 T C 1.739 176.434 174.700 -0.009 0.000 1.085 246 T CA 1.809 63.917 62.100 0.014 0.000 1.125 246 T CB -1.096 67.783 68.868 0.018 0.000 0.874 246 T HN 0.301 nan 8.240 nan 0.000 0.494 247 T N 0.552 115.095 114.554 -0.017 0.000 2.962 247 T HA 0.031 4.815 4.350 0.724 0.000 0.270 247 T C 1.728 176.399 174.700 -0.048 0.000 1.088 247 T CA 0.972 63.054 62.100 -0.030 0.000 1.127 247 T CB -0.381 68.474 68.868 -0.022 0.000 0.883 247 T HN 0.353 nan 8.240 nan 0.000 0.493 248 V N 0.144 120.034 119.914 -0.040 0.000 2.436 248 V HA 0.342 4.896 4.120 0.724 0.000 0.240 248 V C 0.938 176.981 176.094 -0.084 0.000 1.040 248 V CA 0.851 63.122 62.300 -0.049 0.000 1.052 248 V CB -0.021 31.796 31.823 -0.009 0.000 0.707 248 V HN 0.359 nan 8.190 nan 0.000 0.469 249 M N 0.960 120.530 119.600 -0.051 0.000 2.151 249 M HA 0.375 5.289 4.480 0.724 0.000 0.290 249 M C -1.573 174.720 176.300 -0.012 0.000 0.965 249 M CA -0.305 54.944 55.300 -0.086 0.000 0.930 249 M CB 2.191 34.748 32.600 -0.072 0.000 1.560 249 M HN 0.009 nan 8.290 nan 0.000 0.438 250 D N 2.203 122.565 120.400 -0.064 0.000 2.485 250 D HA 0.193 5.267 4.640 0.724 0.000 0.229 250 D C 0.918 177.222 176.300 0.008 0.000 1.101 250 D CA -0.034 53.974 54.000 0.013 0.000 0.906 250 D CB 0.473 41.266 40.800 -0.012 0.000 1.019 250 D HN 0.575 nan 8.370 nan 0.000 0.516 251 H N 1.304 120.397 119.070 0.039 0.000 2.543 251 H HA -0.102 4.889 4.556 0.725 0.000 0.286 251 H C 1.845 177.203 175.328 0.049 0.000 1.037 251 H CA 1.123 57.211 56.048 0.066 0.000 1.250 251 H CB 0.376 30.191 29.762 0.089 0.000 1.373 251 H HN 0.404 nan 8.280 nan 0.000 0.580 252 S N 0.739 116.520 115.700 0.135 0.000 2.428 252 S HA -0.078 4.826 4.470 0.724 0.000 0.230 252 S C 1.859 176.493 174.600 0.057 0.000 1.014 252 S CA 0.449 58.700 58.200 0.085 0.000 0.957 252 S CB 0.162 63.399 63.200 0.063 0.000 0.784 252 S HN 0.184 nan 8.310 nan 0.000 0.499 253 K N 1.176 121.595 120.400 0.031 0.000 2.155 253 K HA 0.236 4.990 4.320 0.724 0.000 0.203 253 K C 0.661 177.271 176.600 0.016 0.000 1.052 253 K CA 0.560 56.850 56.287 0.006 0.000 0.948 253 K CB -0.363 32.114 32.500 -0.038 0.000 0.728 253 K HN 0.433 nan 8.250 nan 0.000 0.448 254 S N 0.300 116.016 115.700 0.026 0.000 2.639 254 S HA 0.226 5.130 4.470 0.724 0.000 0.319 254 S C -3.047 171.591 174.600 0.063 0.000 0.991 254 S CA -1.141 57.089 58.200 0.049 0.000 0.858 254 S CB 1.289 64.514 63.200 0.042 0.000 1.068 254 S HN -0.216 nan 8.310 nan 0.000 0.458 255 P HA 0.304 nan 4.420 nan 0.000 0.279 255 P C 0.674 178.112 177.300 0.229 0.000 1.239 255 P CA -0.513 62.743 63.100 0.261 0.000 0.789 255 P CB 0.229 32.076 31.700 0.245 0.000 0.933 256 F N 2.242 122.305 119.950 0.188 0.000 2.091 256 F HA -0.118 4.847 4.527 0.730 0.000 0.299 256 F C 1.156 177.076 175.800 0.200 0.000 1.103 256 F CA 1.538 59.645 58.000 0.179 0.000 1.228 256 F CB 0.017 39.181 39.000 0.274 0.000 0.984 256 F HN 0.132 nan 8.300 nan 0.000 0.477 257 M N 1.805 121.656 119.600 0.418 0.000 2.974 257 M HA 0.112 5.026 4.480 0.724 0.000 0.301 257 M C 1.159 177.663 176.300 0.339 0.000 1.409 257 M CA 0.417 55.904 55.300 0.311 0.000 1.515 257 M CB 0.100 32.746 32.600 0.078 0.000 1.163 257 M HN 0.300 nan 8.290 nan 0.000 0.520 258 R N 2.006 122.658 120.500 0.253 0.000 2.033 258 R HA 0.051 4.825 4.340 0.724 0.000 0.219 258 R C 1.332 177.692 176.300 0.100 0.000 1.223 258 R CA 0.995 57.160 56.100 0.109 0.000 0.971 258 R CB 0.589 30.850 30.300 -0.065 0.000 0.855 258 R HN 0.419 nan 8.270 nan 0.000 0.452 259 K N -2.269 118.058 120.400 -0.121 0.000 2.485 259 K HA 0.185 4.939 4.320 0.724 0.000 0.200 259 K C 0.585 176.611 176.600 -0.957 0.000 1.352 259 K CA 0.771 56.849 56.287 -0.348 0.000 0.953 259 K CB 1.121 33.472 32.500 -0.249 0.000 1.387 259 K HN 0.486 nan 8.250 nan 0.000 0.512 260 G N 3.254 111.560 108.800 -0.824 0.000 2.182 260 G HA2 -0.244 4.150 3.960 0.724 0.000 0.248 260 G HA3 -0.244 4.150 3.960 0.724 0.000 0.248 260 G C 0.082 174.694 174.900 -0.480 0.000 1.042 260 G CA 0.932 45.472 45.100 -0.933 0.000 0.775 260 G HN 0.451 nan 8.290 nan 0.000 0.501 261 T N -3.028 111.382 114.554 -0.240 0.000 2.906 261 T HA 0.870 5.654 4.350 0.724 0.000 0.295 261 T C 0.017 174.750 174.700 0.056 0.000 1.061 261 T CA 0.241 62.286 62.100 -0.093 0.000 1.000 261 T CB 2.266 71.039 68.868 -0.159 0.000 1.103 261 T HN 1.762 nan 8.240 nan 0.000 0.486 262 A N 0.417 123.316 122.820 0.132 0.000 2.328 262 A HA 0.713 5.467 4.320 0.724 0.000 0.284 262 A C 1.433 179.044 177.584 0.046 0.000 1.160 262 A CA 0.167 52.290 52.037 0.145 0.000 0.818 262 A CB -0.704 18.416 19.000 0.200 0.000 1.087 262 A HN 2.408 nan 8.150 nan 0.000 0.504 263 G N 2.122 110.962 108.800 0.066 0.000 2.176 263 G HA2 -0.259 4.135 3.960 0.724 0.000 0.232 263 G HA3 -0.259 4.135 3.960 0.724 0.000 0.232 263 G C 0.672 175.360 174.900 -0.354 0.000 0.986 263 G CA 0.912 45.935 45.100 -0.128 0.000 0.643 263 G HN 0.862 nan 8.290 nan 0.000 0.522 264 D N 0.394 120.694 120.400 -0.167 0.000 2.182 264 D HA -0.126 4.949 4.640 0.724 0.000 0.201 264 D C 2.318 178.551 176.300 -0.110 0.000 0.986 264 D CA 1.936 55.845 54.000 -0.152 0.000 0.847 264 D CB -0.377 40.375 40.800 -0.079 0.000 0.942 264 D HN 0.727 nan 8.370 nan 0.000 0.467 265 W N 1.339 122.566 121.300 -0.122 0.000 2.308 265 W HA -0.246 4.812 4.660 0.662 0.000 0.301 265 W C 1.311 177.774 176.519 -0.093 0.000 1.220 265 W CA 0.819 58.085 57.345 -0.133 0.000 1.240 265 W CB -0.934 28.234 29.460 -0.486 0.000 1.142 265 W HN 0.006 nan 8.180 nan 0.000 0.521 266 K N 0.699 120.412 120.400 -1.145 0.000 2.281 266 K HA -0.158 4.596 4.320 0.724 0.000 0.203 266 K C 1.578 177.890 176.600 -0.479 0.000 1.046 266 K CA 1.520 57.172 56.287 -1.059 0.000 0.938 266 K CB -0.342 31.481 32.500 -1.129 0.000 0.737 266 K HN 0.163 nan 8.250 nan 0.000 0.458 267 N N -0.284 118.146 118.700 -0.451 0.000 2.512 267 N HA -0.086 5.088 4.740 0.724 0.000 0.183 267 N C 0.855 175.878 175.510 -0.812 0.000 1.073 267 N CA 1.144 53.821 53.050 -0.622 0.000 0.911 267 N CB 0.164 38.194 38.487 -0.762 0.000 0.964 267 N HN 0.344 nan 8.380 nan 0.000 0.447 268 Y N -1.199 118.994 120.300 -0.180 0.000 2.701 268 Y HA 0.281 5.229 4.550 0.664 0.000 0.275 268 Y C 0.262 176.118 175.900 -0.073 0.000 1.133 268 Y CA -0.676 57.213 58.100 -0.352 0.000 1.241 268 Y CB -0.190 37.759 38.460 -0.852 0.000 1.389 268 Y HN -0.218 nan 8.280 nan 0.000 0.486 269 F N 2.818 122.842 119.950 0.124 0.000 2.543 269 F HA 0.156 5.245 4.527 0.937 0.000 0.375 269 F C 1.231 177.161 175.800 0.215 0.000 1.075 269 F CA -0.774 57.435 58.000 0.349 0.000 1.225 269 F CB 0.135 39.421 39.000 0.478 0.000 1.099 269 F HN -0.067 nan 8.300 nan 0.000 0.561 270 T N 0.087 114.838 114.554 0.329 0.000 2.828 270 T HA 0.218 5.002 4.350 0.724 0.000 0.290 270 T C 1.242 176.082 174.700 0.233 0.000 1.019 270 T CA -0.899 61.327 62.100 0.208 0.000 1.031 270 T CB 1.054 70.009 68.868 0.144 0.000 1.001 270 T HN 0.303 nan 8.240 nan 0.000 0.531 271 V N 1.714 121.723 119.914 0.158 0.000 2.407 271 V HA -0.102 4.452 4.120 0.724 0.000 0.248 271 V C 3.040 179.226 176.094 0.154 0.000 1.055 271 V CA 2.209 64.600 62.300 0.153 0.000 1.049 271 V CB -1.627 30.253 31.823 0.096 0.000 0.662 271 V HN 1.080 nan 8.190 nan 0.000 0.455 272 A N -0.683 122.211 122.820 0.123 0.000 1.877 272 A HA -0.297 4.458 4.320 0.724 0.000 0.216 272 A C 2.167 179.827 177.584 0.127 0.000 1.186 272 A CA 2.000 54.099 52.037 0.103 0.000 0.620 272 A CB -0.527 18.516 19.000 0.070 0.000 0.822 272 A HN 0.608 nan 8.150 nan 0.000 0.443 273 Q N -0.801 119.081 119.800 0.137 0.000 2.077 273 Q HA -0.261 4.513 4.340 0.724 0.000 0.206 273 Q C 2.179 178.360 176.000 0.302 0.000 0.989 273 Q CA 1.747 57.634 55.803 0.140 0.000 0.853 273 Q CB -0.326 28.433 28.738 0.035 0.000 0.907 273 Q HN 0.717 nan 8.270 nan 0.000 0.418 274 N N 0.570 119.514 118.700 0.406 0.000 2.069 274 N HA -0.188 4.986 4.740 0.724 0.000 0.191 274 N C 1.378 177.063 175.510 0.291 0.000 1.031 274 N CA 1.571 54.878 53.050 0.430 0.000 0.852 274 N CB 0.044 38.768 38.487 0.395 0.000 1.018 274 N HN 0.267 nan 8.380 nan 0.000 0.423 275 E N 0.073 120.401 120.200 0.214 0.000 2.077 275 E HA -0.207 4.577 4.350 0.724 0.000 0.193 275 E C 1.802 178.503 176.600 0.168 0.000 0.989 275 E CA 0.878 57.375 56.400 0.163 0.000 0.800 275 E CB -0.104 29.666 29.700 0.117 0.000 0.746 275 E HN 0.380 nan 8.360 nan 0.000 0.452 276 K N 0.570 121.073 120.400 0.172 0.000 2.103 276 K HA -0.134 4.620 4.320 0.724 0.000 0.204 276 K C 1.996 178.705 176.600 0.182 0.000 1.052 276 K CA 0.707 57.075 56.287 0.135 0.000 0.945 276 K CB -0.128 32.426 32.500 0.091 0.000 0.722 276 K HN 0.059 nan 8.250 nan 0.000 0.443 277 F N 2.366 122.397 119.950 0.135 0.000 2.069 277 F HA -0.258 4.699 4.527 0.715 0.000 0.298 277 F C 1.797 177.704 175.800 0.179 0.000 1.113 277 F CA 1.853 59.968 58.000 0.191 0.000 1.214 277 F CB -0.070 39.105 39.000 0.292 0.000 0.978 277 F HN 0.117 nan 8.300 nan 0.000 0.474 278 D N 0.317 120.966 120.400 0.415 0.000 2.149 278 D HA -0.177 4.897 4.640 0.724 0.000 0.198 278 D C 2.253 178.684 176.300 0.218 0.000 0.990 278 D CA 1.364 55.539 54.000 0.290 0.000 0.839 278 D CB -0.550 40.354 40.800 0.173 0.000 0.948 278 D HN 0.398 nan 8.370 nan 0.000 0.460 279 A N 0.371 123.278 122.820 0.145 0.000 1.897 279 A HA -0.079 4.676 4.320 0.724 0.000 0.215 279 A C 2.360 179.959 177.584 0.024 0.000 1.181 279 A CA 0.665 52.750 52.037 0.079 0.000 0.620 279 A CB -0.609 18.424 19.000 0.054 0.000 0.821 279 A HN 0.163 nan 8.150 nan 0.000 0.443 280 I N -2.017 118.544 120.570 -0.014 0.000 2.179 280 I HA -0.282 4.322 4.170 0.724 0.000 0.242 280 I C 2.413 178.406 176.117 -0.206 0.000 1.088 280 I CA 1.754 62.967 61.300 -0.145 0.000 1.357 280 I CB -0.406 37.481 38.000 -0.189 0.000 1.051 280 I HN 0.513 nan 8.210 nan 0.000 0.409 281 Y N 1.825 122.035 120.300 -0.149 0.000 2.081 281 Y HA -0.345 4.640 4.550 0.725 0.000 0.280 281 Y C 2.639 178.549 175.900 0.016 0.000 1.163 281 Y CA 1.904 60.018 58.100 0.025 0.000 1.135 281 Y CB -0.089 38.501 38.460 0.217 0.000 0.970 281 Y HN 0.119 nan 8.280 nan 0.000 0.498 282 E N -0.589 119.721 120.200 0.183 0.000 2.058 282 E HA -0.192 4.593 4.350 0.724 0.000 0.194 282 E C 2.205 178.787 176.600 -0.031 0.000 0.997 282 E CA 1.887 58.346 56.400 0.100 0.000 0.801 282 E CB -0.743 29.023 29.700 0.111 0.000 0.746 282 E HN 0.499 nan 8.360 nan 0.000 0.450 283 T N 1.705 116.211 114.554 -0.079 0.000 2.699 283 T HA -0.150 4.634 4.350 0.724 0.000 0.268 283 T C 1.629 176.214 174.700 -0.192 0.000 1.036 283 T CA 1.273 63.297 62.100 -0.126 0.000 1.147 283 T CB -0.028 68.754 68.868 -0.144 0.000 0.862 283 T HN 0.133 nan 8.240 nan 0.000 0.446 284 E N 0.070 120.072 120.200 -0.330 0.000 2.170 284 E HA 0.089 4.873 4.350 0.724 0.000 0.191 284 E C 1.709 178.176 176.600 -0.223 0.000 0.981 284 E CA 0.773 56.932 56.400 -0.403 0.000 0.830 284 E CB 0.060 29.179 29.700 -0.967 0.000 0.775 284 E HN 0.421 nan 8.360 nan 0.000 0.470 285 M N -0.434 119.034 119.600 -0.221 0.000 2.292 285 M HA 0.071 4.985 4.480 0.724 0.000 0.286 285 M C 1.896 178.172 176.300 -0.039 0.000 1.002 285 M CA 0.341 55.553 55.300 -0.147 0.000 1.029 285 M CB 0.041 32.415 32.600 -0.377 0.000 1.537 285 M HN -0.053 nan 8.290 nan 0.000 0.543 286 S N -0.158 115.529 115.700 -0.023 0.000 2.481 286 S HA -0.008 4.896 4.470 0.724 0.000 0.231 286 S C 1.750 176.360 174.600 0.018 0.000 0.996 286 S CA 0.638 58.853 58.200 0.026 0.000 0.942 286 S CB 0.006 63.226 63.200 0.032 0.000 0.768 286 S HN 0.171 nan 8.310 nan 0.000 0.520 287 K N 1.791 122.191 120.400 0.001 0.000 2.167 287 K HA 0.162 4.916 4.320 0.724 0.000 0.203 287 K C 0.750 177.361 176.600 0.017 0.000 1.052 287 K CA 0.615 56.907 56.287 0.009 0.000 0.956 287 K CB -1.082 31.419 32.500 0.002 0.000 0.735 287 K HN 0.475 nan 8.250 nan 0.000 0.451 288 T N 0.786 115.342 114.554 0.004 0.000 2.856 288 T HA 0.205 4.989 4.350 0.724 0.000 0.306 288 T C 1.093 175.771 174.700 -0.037 0.000 1.062 288 T CA 0.192 62.282 62.100 -0.015 0.000 1.083 288 T CB 1.313 70.140 68.868 -0.067 0.000 0.984 288 T HN 0.165 nan 8.240 nan 0.000 0.542 289 A N 1.655 124.440 122.820 -0.058 0.000 2.275 289 A HA 0.332 5.087 4.320 0.724 0.000 0.212 289 A C 0.736 178.141 177.584 -0.299 0.000 1.201 289 A CA -0.111 51.900 52.037 -0.044 0.000 0.843 289 A CB -0.522 18.593 19.000 0.193 0.000 0.873 289 A HN 0.726 nan 8.150 nan 0.000 0.492 290 L N 0.317 121.203 121.223 -0.562 0.000 2.461 290 L HA 0.141 4.916 4.340 0.724 0.000 0.272 290 L C 0.406 177.154 176.870 -0.204 0.000 1.197 290 L CA 0.379 54.846 54.840 -0.623 0.000 0.836 290 L CB 0.570 42.349 42.059 -0.467 0.000 1.105 290 L HN 0.337 nan 8.230 nan 0.000 0.477 291 Q N 3.186 122.829 119.800 -0.262 0.000 2.616 291 Q HA 0.362 5.136 4.340 0.724 0.000 0.250 291 Q C -1.456 174.348 176.000 -0.327 0.000 0.991 291 Q CA -0.319 55.380 55.803 -0.174 0.000 0.707 291 Q CB 1.353 29.978 28.738 -0.187 0.000 1.247 291 Q HN 0.362 nan 8.270 nan 0.000 0.491 292 F N 1.178 121.184 119.950 0.094 0.000 2.394 292 F HA 0.414 5.380 4.527 0.731 0.000 0.340 292 F C 0.781 176.580 175.800 -0.002 0.000 1.105 292 F CA -0.454 57.604 58.000 0.097 0.000 1.124 292 F CB 0.957 40.139 39.000 0.304 0.000 1.145 292 F HN 0.128 nan 8.300 nan 0.000 0.505 293 R N 0.559 121.149 120.500 0.151 0.000 2.346 293 R HA 0.278 5.052 4.340 0.724 0.000 0.311 293 R C 0.690 177.055 176.300 0.109 0.000 0.983 293 R CA -0.169 55.986 56.100 0.091 0.000 0.880 293 R CB 1.272 31.603 30.300 0.051 0.000 1.100 293 R HN 0.776 nan 8.270 nan 0.000 0.453 294 T N -1.340 113.247 114.554 0.055 0.000 3.086 294 T HA 0.064 4.848 4.350 0.724 0.000 0.250 294 T C 0.125 174.979 174.700 0.256 0.000 1.074 294 T CA -0.081 62.059 62.100 0.066 0.000 0.988 294 T CB -0.166 68.612 68.868 -0.150 0.000 0.988 294 T HN 0.762 nan 8.240 nan 0.000 0.530 295 E N 0.646 120.936 120.200 0.150 0.000 2.396 295 E HA 0.586 5.370 4.350 0.724 0.000 0.280 295 E C -1.041 175.602 176.600 0.071 0.000 1.065 295 E CA -1.370 55.092 56.400 0.103 0.000 0.831 295 E CB 1.259 30.994 29.700 0.058 0.000 1.272 295 E HN 0.377 nan 8.360 nan 0.000 0.443 296 I N 0.000 120.601 120.570 0.052 0.000 2.984 296 I HA 0.000 4.604 4.170 0.724 0.000 0.288 296 I CA 0.000 61.325 61.300 0.041 0.000 1.566 296 I CB 0.000 38.034 38.000 0.056 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494