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 2haw_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHHRIA DATA SEQUENCE NFETAEPLYY RAEPVGCTAT ILNKMYKENN VKIEKEIAGL MLSAIISDSL DATA SEQUENCE LFKSPTCTDQ DVAAAKELAE IAGVDAEEYG LNMLKAGADL SKKTVEELIS DATA SEQUENCE LDAKEFTLGS KKVEIAQVNT VDIEDVKKRQ AELEAVISKV VAEKNLDLFL DATA SEQUENCE LVITDILEND SLALAIGNEA AKVEKAFNVT LENNTALLKG VVSRKKQVVP DATA SEQUENCE VLTDAMA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.034 0.000 1.382 2 E CA 0.000 56.423 56.400 0.038 0.000 0.976 2 E CB 0.000 29.723 29.700 0.038 0.000 0.812 3 K N 3.286 123.702 120.400 0.026 0.000 2.416 3 K HA 0.230 4.550 4.320 0.000 0.000 0.283 3 K C 0.100 176.711 176.600 0.018 0.000 1.037 3 K CA 0.057 56.358 56.287 0.024 0.000 0.995 3 K CB -0.042 32.473 32.500 0.024 0.000 0.938 3 K HN 0.267 nan 8.250 nan 0.000 0.475 4 I N 1.841 122.417 120.570 0.009 0.000 2.785 4 I HA 0.475 4.645 4.170 0.000 0.000 0.302 4 I C -1.005 175.128 176.117 0.026 0.000 1.069 4 I CA -1.244 60.059 61.300 0.005 0.000 1.045 4 I CB 1.658 39.632 38.000 -0.044 0.000 1.236 4 I HN 0.323 nan 8.210 nan 0.000 0.429 5 L N 5.161 126.427 121.223 0.073 0.000 2.322 5 L HA 0.600 4.940 4.340 0.000 0.000 0.279 5 L C -0.512 176.419 176.870 0.101 0.000 1.036 5 L CA -0.743 54.183 54.840 0.143 0.000 0.807 5 L CB 1.973 44.195 42.059 0.272 0.000 1.226 5 L HN 0.517 nan 8.230 nan 0.000 0.433 6 I N 3.378 124.007 120.570 0.098 0.000 2.436 6 I HA 0.501 4.671 4.170 0.000 0.000 0.289 6 I C -0.925 175.254 176.117 0.103 0.000 1.010 6 I CA -0.526 60.757 61.300 -0.028 0.000 1.098 6 I CB 1.617 39.606 38.000 -0.019 0.000 1.266 6 I HN 0.442 nan 8.210 nan 0.000 0.434 7 F N 2.969 122.971 119.950 0.087 0.000 2.668 7 F HA 0.879 5.406 4.527 0.000 0.000 0.309 7 F C 0.036 175.910 175.800 0.122 0.000 1.117 7 F CA -0.813 57.230 58.000 0.073 0.000 0.951 7 F CB 0.815 39.844 39.000 0.049 0.000 1.323 7 F HN 0.436 nan 8.300 nan 0.000 0.451 8 G N -0.510 108.421 108.800 0.218 0.000 2.782 8 G HA2 0.502 4.462 3.960 0.000 0.000 0.201 8 G HA3 0.502 4.462 3.960 0.000 0.000 0.201 8 G C -1.064 173.664 174.900 -0.287 0.000 1.374 8 G CA -0.551 44.577 45.100 0.046 0.000 1.039 8 G HN 1.047 nan 8.290 nan 0.000 0.576 9 H N -1.092 117.760 119.070 -0.363 0.000 2.597 9 H HA 0.473 5.029 4.556 0.000 0.000 0.370 9 H C 0.342 175.539 175.328 -0.219 0.000 1.281 9 H CA -0.545 55.192 56.048 -0.518 0.000 1.422 9 H CB 0.127 29.677 29.762 -0.353 0.000 1.524 9 H HN 0.404 nan 8.280 nan 0.000 0.607 10 Q N 0.539 120.334 119.800 -0.007 0.000 2.479 10 Q HA -0.003 4.337 4.340 0.000 0.000 0.267 10 Q C -0.136 175.935 176.000 0.119 0.000 1.071 10 Q CA -0.059 55.752 55.803 0.014 0.000 0.935 10 Q CB 0.212 28.937 28.738 -0.020 0.000 1.295 10 Q HN 0.671 nan 8.270 nan 0.000 0.476 11 N N 0.405 119.147 118.700 0.069 0.000 2.641 11 N HA -0.117 4.623 4.740 0.000 0.000 0.267 11 N C -2.595 173.014 175.510 0.164 0.000 1.087 11 N CA 0.327 53.433 53.050 0.092 0.000 0.731 11 N CB -1.168 37.359 38.487 0.067 0.000 0.886 11 N HN 0.391 nan 8.380 nan 0.000 0.547 12 P HA 0.051 nan 4.420 nan 0.000 0.268 12 P C 0.050 177.388 177.300 0.064 0.000 1.205 12 P CA 0.335 63.427 63.100 -0.013 0.000 0.771 12 P CB 0.679 32.357 31.700 -0.038 0.000 0.858 13 D N 0.543 120.986 120.400 0.071 0.000 2.569 13 D HA 0.213 4.853 4.640 0.000 0.000 0.266 13 D C 1.050 177.388 176.300 0.063 0.000 1.164 13 D CA -0.596 53.469 54.000 0.108 0.000 1.071 13 D CB -0.647 40.269 40.800 0.192 0.000 1.183 13 D HN 0.124 nan 8.370 nan 0.000 0.613 14 T N -0.874 113.728 114.554 0.080 0.000 2.746 14 T HA -0.163 4.187 4.350 0.000 0.000 0.267 14 T C 1.146 175.886 174.700 0.066 0.000 1.039 14 T CA 1.792 63.938 62.100 0.076 0.000 1.142 14 T CB -0.387 68.531 68.868 0.082 0.000 0.866 14 T HN 0.538 nan 8.240 nan 0.000 0.444 15 D N 0.587 121.034 120.400 0.078 0.000 2.097 15 D HA -0.087 4.553 4.640 0.000 0.000 0.195 15 D C 2.285 178.612 176.300 0.045 0.000 0.989 15 D CA 1.217 55.259 54.000 0.071 0.000 0.827 15 D CB -0.441 40.430 40.800 0.118 0.000 0.966 15 D HN 0.203 nan 8.370 nan 0.000 0.456 16 T N 0.043 114.596 114.554 -0.002 0.000 2.788 16 T HA -0.073 4.277 4.350 0.000 0.000 0.268 16 T C 1.777 176.458 174.700 -0.031 0.000 1.044 16 T CA 0.612 62.652 62.100 -0.099 0.000 1.139 16 T CB 0.000 68.590 68.868 -0.463 0.000 0.867 16 T HN 0.138 nan 8.240 nan 0.000 0.454 17 I N 0.420 120.989 120.570 -0.002 0.000 2.235 17 I HA -0.054 4.116 4.170 0.000 0.000 0.241 17 I C 2.641 178.788 176.117 0.051 0.000 1.085 17 I CA 0.893 62.211 61.300 0.031 0.000 1.378 17 I CB -1.290 36.735 38.000 0.042 0.000 1.076 17 I HN 0.323 nan 8.210 nan 0.000 0.415 18 C N 0.404 119.735 119.300 0.052 0.000 2.457 18 C HA -0.049 4.411 4.460 0.000 0.000 0.278 18 C C 3.128 178.152 174.990 0.056 0.000 1.309 18 C CA 0.709 59.760 59.018 0.054 0.000 1.735 18 C CB -0.838 26.930 27.740 0.047 0.000 1.992 18 C HN 0.475 nan 8.230 nan 0.000 0.493 19 S N 1.029 116.759 115.700 0.049 0.000 2.402 19 S HA -0.046 4.424 4.470 0.000 0.000 0.229 19 S C 2.177 176.832 174.600 0.092 0.000 1.021 19 S CA 1.156 59.388 58.200 0.054 0.000 0.974 19 S CB -0.350 62.861 63.200 0.018 0.000 0.800 19 S HN 0.704 nan 8.310 nan 0.000 0.484 20 A N 1.783 124.655 122.820 0.086 0.000 1.858 20 A HA -0.061 4.259 4.320 0.000 0.000 0.216 20 A C 2.040 179.688 177.584 0.106 0.000 1.190 20 A CA 1.244 53.342 52.037 0.103 0.000 0.617 20 A CB -0.763 18.297 19.000 0.100 0.000 0.827 20 A HN 0.468 nan 8.150 nan 0.000 0.443 21 I N -0.216 120.409 120.570 0.092 0.000 2.163 21 I HA -0.321 3.849 4.170 0.000 0.000 0.243 21 I C 2.980 179.166 176.117 0.115 0.000 1.085 21 I CA 1.266 62.619 61.300 0.089 0.000 1.347 21 I CB -0.363 37.682 38.000 0.075 0.000 1.044 21 I HN 0.373 nan 8.210 nan 0.000 0.408 22 A N -0.221 122.682 122.820 0.139 0.000 1.898 22 A HA -0.256 4.064 4.320 0.000 0.000 0.216 22 A C 2.308 180.047 177.584 0.259 0.000 1.181 22 A CA 1.408 53.577 52.037 0.219 0.000 0.620 22 A CB -0.900 18.232 19.000 0.221 0.000 0.819 22 A HN 0.476 nan 8.150 nan 0.000 0.442 23 Y N 0.560 120.875 120.300 0.025 0.000 2.314 23 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 23 Y C 2.668 178.537 175.900 -0.051 0.000 1.129 23 Y CA 0.392 58.459 58.100 -0.055 0.000 1.201 23 Y CB -0.784 37.638 38.460 -0.065 0.000 0.999 23 Y HN 0.319 nan 8.280 nan 0.000 0.541 24 A N -0.209 122.626 122.820 0.025 0.000 1.902 24 A HA -0.226 4.094 4.320 0.000 0.000 0.217 24 A C 2.032 179.606 177.584 -0.017 0.000 1.181 24 A CA 1.928 53.934 52.037 -0.051 0.000 0.623 24 A CB -0.995 18.007 19.000 0.003 0.000 0.818 24 A HN 0.508 nan 8.150 nan 0.000 0.443 25 D N -0.579 119.855 120.400 0.057 0.000 2.104 25 D HA -0.175 4.465 4.640 0.000 0.000 0.194 25 D C 1.766 178.097 176.300 0.051 0.000 0.994 25 D CA 1.513 55.567 54.000 0.089 0.000 0.830 25 D CB -0.201 40.706 40.800 0.178 0.000 0.959 25 D HN 0.241 nan 8.370 nan 0.000 0.452 26 L N 0.604 121.808 121.223 -0.031 0.000 1.994 26 L HA -0.123 4.217 4.340 0.000 0.000 0.208 26 L C 1.966 178.773 176.870 -0.104 0.000 1.071 26 L CA 1.784 56.503 54.840 -0.201 0.000 0.745 26 L CB -0.700 41.065 42.059 -0.489 0.000 0.892 26 L HN -0.102 nan 8.230 nan 0.000 0.431 27 K N 0.225 120.530 120.400 -0.158 0.000 2.044 27 K HA -0.198 4.122 4.320 0.000 0.000 0.210 27 K C 1.976 178.611 176.600 0.058 0.000 1.049 27 K CA 2.215 58.455 56.287 -0.077 0.000 0.927 27 K CB -1.010 31.341 32.500 -0.248 0.000 0.713 27 K HN 0.587 nan 8.250 nan 0.000 0.443 28 N N 0.414 119.116 118.700 0.003 0.000 2.188 28 N HA -0.100 4.640 4.740 0.000 0.000 0.184 28 N C 1.572 177.077 175.510 -0.009 0.000 1.018 28 N CA 0.625 53.679 53.050 0.007 0.000 0.858 28 N CB 0.077 38.569 38.487 0.007 0.000 0.989 28 N HN 0.074 nan 8.380 nan 0.000 0.426 29 K N 0.804 121.208 120.400 0.006 0.000 2.288 29 K HA 0.020 4.340 4.320 0.000 0.000 0.201 29 K C 1.399 177.986 176.600 -0.022 0.000 1.048 29 K CA 0.545 56.836 56.287 0.007 0.000 0.956 29 K CB 0.013 32.544 32.500 0.051 0.000 0.746 29 K HN 0.317 nan 8.250 nan 0.000 0.461 30 L N -0.270 120.940 121.223 -0.022 0.000 2.592 30 L HA 0.094 4.434 4.340 0.000 0.000 0.227 30 L C 0.946 177.644 176.870 -0.287 0.000 1.127 30 L CA 0.351 55.157 54.840 -0.057 0.000 0.884 30 L CB 0.044 42.157 42.059 0.090 0.000 1.065 30 L HN 0.337 nan 8.230 nan 0.000 0.457 31 G N -0.859 107.771 108.800 -0.284 0.000 2.148 31 G HA2 -0.253 3.707 3.960 0.000 0.000 0.203 31 G HA3 -0.253 3.707 3.960 0.000 0.000 0.203 31 G C 0.094 174.653 174.900 -0.568 0.000 0.993 31 G CA -0.459 44.387 45.100 -0.423 0.000 0.661 31 G HN 0.171 nan 8.290 nan 0.000 0.518 32 F N -0.114 119.794 119.950 -0.070 0.000 2.362 32 F HA 0.718 5.245 4.527 0.000 0.000 0.340 32 F C 0.889 176.647 175.800 -0.070 0.000 1.088 32 F CA -0.838 57.115 58.000 -0.078 0.000 1.096 32 F CB 0.740 39.673 39.000 -0.111 0.000 1.486 32 F HN -0.010 nan 8.300 nan 0.000 0.500 33 N N 0.478 119.274 118.700 0.159 0.000 2.762 33 N HA 0.491 5.231 4.740 0.000 0.000 0.252 33 N C -1.721 173.806 175.510 0.029 0.000 1.269 33 N CA -0.084 53.002 53.050 0.061 0.000 0.799 33 N CB 0.710 39.228 38.487 0.051 0.000 1.173 33 N HN 0.686 nan 8.380 nan 0.000 0.516 34 A N 1.342 124.166 122.820 0.007 0.000 2.355 34 A HA 0.691 5.011 4.320 0.000 0.000 0.324 34 A C -0.665 176.919 177.584 -0.001 0.000 1.117 34 A CA -0.679 51.344 52.037 -0.023 0.000 0.785 34 A CB 1.282 20.228 19.000 -0.090 0.000 1.254 34 A HN 0.513 nan 8.150 nan 0.000 0.453 35 E N 2.482 122.692 120.200 0.016 0.000 2.234 35 E HA 0.531 4.881 4.350 0.000 0.000 0.266 35 E C -2.832 173.801 176.600 0.056 0.000 0.877 35 E CA -2.261 54.160 56.400 0.035 0.000 0.758 35 E CB 2.448 32.173 29.700 0.041 0.000 1.170 35 E HN 0.441 nan 8.360 nan 0.000 0.415 36 P HA 0.121 nan 4.420 nan 0.000 0.285 36 P C -0.628 176.730 177.300 0.096 0.000 1.259 36 P CA -0.316 62.836 63.100 0.086 0.000 0.794 36 P CB 1.281 33.026 31.700 0.076 0.000 0.940 37 V N 1.264 121.261 119.914 0.138 0.000 3.158 37 V HA 0.836 4.956 4.120 0.000 0.000 0.311 37 V C -0.419 175.736 176.094 0.101 0.000 1.181 37 V CA -1.267 61.094 62.300 0.102 0.000 1.054 37 V CB 2.240 34.112 31.823 0.082 0.000 1.085 37 V HN 0.701 nan 8.190 nan 0.000 0.446 38 R N 0.772 121.293 120.500 0.034 0.000 2.837 38 R HA 0.717 5.057 4.340 0.000 0.000 0.271 38 R C -0.688 175.580 176.300 -0.053 0.000 0.993 38 R CA -0.930 55.176 56.100 0.010 0.000 0.931 38 R CB 2.128 32.434 30.300 0.011 0.000 1.206 38 R HN 0.655 nan 8.270 nan 0.000 0.474 39 L N 0.045 121.228 121.223 -0.066 0.000 2.693 39 L HA 0.420 4.760 4.340 0.000 0.000 0.235 39 L C 0.543 177.379 176.870 -0.057 0.000 1.127 39 L CA 0.210 54.989 54.840 -0.102 0.000 0.914 39 L CB 0.852 42.835 42.059 -0.128 0.000 1.193 39 L HN 0.974 nan 8.230 nan 0.000 0.502 40 G N -0.284 108.499 108.800 -0.030 0.000 2.548 40 G HA2 0.311 4.271 3.960 0.000 0.000 0.301 40 G HA3 0.311 4.271 3.960 0.000 0.000 0.301 40 G C -1.516 173.386 174.900 0.003 0.000 1.349 40 G CA -0.632 44.462 45.100 -0.010 0.000 0.792 40 G HN 0.062 nan 8.290 nan 0.000 0.481 41 Q N -0.212 119.595 119.800 0.011 0.000 2.373 41 Q HA 0.508 4.848 4.340 0.000 0.000 0.255 41 Q C -0.311 175.706 176.000 0.027 0.000 0.980 41 Q CA -0.518 55.296 55.803 0.019 0.000 0.882 41 Q CB 1.623 30.372 28.738 0.020 0.000 1.249 41 Q HN 0.211 nan 8.270 nan 0.000 0.438 42 V N 3.424 123.357 119.914 0.032 0.000 2.572 42 V HA -0.023 4.097 4.120 0.000 0.000 0.291 42 V C 0.398 176.521 176.094 0.048 0.000 1.039 42 V CA -0.259 62.067 62.300 0.042 0.000 1.055 42 V CB 0.153 32.005 31.823 0.048 0.000 0.969 42 V HN 0.984 nan 8.190 nan 0.000 0.482 43 N N 4.235 122.968 118.700 0.053 0.000 2.379 43 N HA 0.275 5.015 4.740 0.000 0.000 0.260 43 N C 1.228 176.775 175.510 0.061 0.000 1.254 43 N CA 0.044 53.126 53.050 0.053 0.000 0.958 43 N CB 0.661 39.179 38.487 0.052 0.000 1.208 43 N HN 0.481 nan 8.380 nan 0.000 0.532 44 G N -1.103 107.729 108.800 0.055 0.000 2.443 44 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 44 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 44 G C 1.087 176.039 174.900 0.086 0.000 1.131 44 G CA 0.506 45.646 45.100 0.066 0.000 0.775 44 G HN 0.793 nan 8.290 nan 0.000 0.547 45 E N 0.152 120.387 120.200 0.058 0.000 2.028 45 E HA -0.129 4.221 4.350 0.000 0.000 0.191 45 E C 2.508 179.183 176.600 0.125 0.000 0.988 45 E CA 1.536 57.968 56.400 0.053 0.000 0.799 45 E CB -0.098 29.609 29.700 0.012 0.000 0.755 45 E HN 0.363 nan 8.360 nan 0.000 0.447 46 T N 0.684 115.305 114.554 0.112 0.000 2.788 46 T HA -0.188 4.162 4.350 0.000 0.000 0.268 46 T C 1.802 176.594 174.700 0.154 0.000 1.044 46 T CA 1.416 63.594 62.100 0.131 0.000 1.139 46 T CB -0.248 68.678 68.868 0.096 0.000 0.867 46 T HN 0.121 nan 8.240 nan 0.000 0.454 47 Q N 0.317 120.199 119.800 0.136 0.000 2.084 47 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 47 Q C 1.883 177.981 176.000 0.163 0.000 0.978 47 Q CA 1.521 57.401 55.803 0.128 0.000 0.844 47 Q CB -0.693 28.106 28.738 0.100 0.000 0.898 47 Q HN 0.695 nan 8.270 nan 0.000 0.426 48 Y N -0.090 120.258 120.300 0.080 0.000 2.114 48 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 48 Y C 2.002 178.015 175.900 0.188 0.000 1.165 48 Y CA 2.124 60.282 58.100 0.095 0.000 1.148 48 Y CB -0.560 37.916 38.460 0.027 0.000 0.972 48 Y HN 0.211 nan 8.280 nan 0.000 0.504 49 A N 0.028 123.069 122.820 0.369 0.000 1.902 49 A HA -0.149 4.171 4.320 0.000 0.000 0.217 49 A C 2.228 180.037 177.584 0.376 0.000 1.181 49 A CA 1.825 54.139 52.037 0.461 0.000 0.623 49 A CB -1.100 18.165 19.000 0.441 0.000 0.818 49 A HN 0.553 nan 8.150 nan 0.000 0.443 50 L N -0.477 120.886 121.223 0.233 0.000 2.093 50 L HA -0.163 4.177 4.340 0.000 0.000 0.208 50 L C 1.998 178.935 176.870 0.112 0.000 1.085 50 L CA 1.254 56.200 54.840 0.176 0.000 0.755 50 L CB -0.644 41.488 42.059 0.121 0.000 0.904 50 L HN 0.289 nan 8.230 nan 0.000 0.435 51 D N -0.690 119.740 120.400 0.050 0.000 2.097 51 D HA -0.220 4.420 4.640 0.000 0.000 0.197 51 D C 1.992 178.229 176.300 -0.105 0.000 0.984 51 D CA 1.322 55.300 54.000 -0.037 0.000 0.826 51 D CB -0.268 40.483 40.800 -0.082 0.000 0.973 51 D HN 0.267 nan 8.370 nan 0.000 0.460 52 Y N 0.027 120.152 120.300 -0.291 0.000 2.165 52 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 52 Y C 1.488 177.027 175.900 -0.600 0.000 1.155 52 Y CA 1.458 59.255 58.100 -0.504 0.000 1.164 52 Y CB -0.195 37.907 38.460 -0.596 0.000 0.978 52 Y HN -0.127 nan 8.280 nan 0.000 0.513 53 F N 0.414 120.432 119.950 0.114 0.000 2.645 53 F HA 0.215 4.742 4.527 0.000 0.000 0.300 53 F C 0.517 176.316 175.800 -0.002 0.000 1.115 53 F CA -0.221 57.804 58.000 0.043 0.000 1.355 53 F CB -0.208 38.830 39.000 0.063 0.000 1.026 53 F HN -0.209 nan 8.300 nan 0.000 0.536 54 K N 0.619 121.050 120.400 0.051 0.000 3.077 54 K HA -0.283 4.037 4.320 0.000 0.000 0.264 54 K C -0.067 176.567 176.600 0.058 0.000 1.008 54 K CA 0.309 56.609 56.287 0.022 0.000 0.740 54 K CB -1.297 31.196 32.500 -0.012 0.000 1.273 54 K HN 0.367 nan 8.250 nan 0.000 0.477 55 Q N 1.286 121.138 119.800 0.086 0.000 2.342 55 Q HA 0.200 4.540 4.340 0.000 0.000 0.267 55 Q C -0.511 175.529 176.000 0.066 0.000 1.038 55 Q CA -0.828 55.025 55.803 0.083 0.000 0.832 55 Q CB 1.283 30.088 28.738 0.113 0.000 1.323 55 Q HN 0.282 nan 8.270 nan 0.000 0.448 56 E N 1.023 121.254 120.200 0.052 0.000 2.349 56 E HA 0.397 4.747 4.350 0.000 0.000 0.262 56 E C -0.721 175.909 176.600 0.051 0.000 1.088 56 E CA -0.632 55.795 56.400 0.045 0.000 0.899 56 E CB 0.939 30.660 29.700 0.035 0.000 1.044 56 E HN 0.403 nan 8.360 nan 0.000 0.420 57 S N 2.377 118.105 115.700 0.046 0.000 2.548 57 S HA 0.197 4.667 4.470 0.000 0.000 0.277 57 S C -2.094 172.530 174.600 0.041 0.000 1.315 57 S CA -0.948 57.280 58.200 0.047 0.000 1.050 57 S CB 0.376 63.600 63.200 0.041 0.000 0.918 57 S HN 0.433 nan 8.310 nan 0.000 0.497 58 P HA 0.068 nan 4.420 nan 0.000 0.266 58 P C -0.085 177.235 177.300 0.033 0.000 1.193 58 P CA -0.241 62.885 63.100 0.044 0.000 0.770 58 P CB 0.402 32.134 31.700 0.054 0.000 0.836 59 R N 2.214 122.731 120.500 0.030 0.000 2.570 59 R HA 0.104 4.444 4.340 0.000 0.000 0.277 59 R C -0.274 176.031 176.300 0.008 0.000 1.039 59 R CA -0.387 55.724 56.100 0.018 0.000 1.065 59 R CB -0.167 30.143 30.300 0.018 0.000 0.964 59 R HN 0.340 nan 8.270 nan 0.000 0.428 60 L N 6.543 127.765 121.223 -0.002 0.000 2.331 60 L HA 0.292 4.632 4.340 0.000 0.000 0.278 60 L C -0.825 176.025 176.870 -0.034 0.000 1.106 60 L CA -0.079 54.751 54.840 -0.018 0.000 0.824 60 L CB 1.351 43.402 42.059 -0.014 0.000 1.142 60 L HN 0.477 nan 8.230 nan 0.000 0.443 61 V N 1.744 121.618 119.914 -0.066 0.000 2.914 61 V HA 0.627 4.747 4.120 0.000 0.000 0.314 61 V C 0.280 176.308 176.094 -0.110 0.000 1.084 61 V CA -0.483 61.766 62.300 -0.085 0.000 0.963 61 V CB 1.708 33.466 31.823 -0.108 0.000 1.025 61 V HN 0.865 nan 8.190 nan 0.000 0.432 62 E N 1.235 121.381 120.200 -0.089 0.000 2.372 62 E HA 0.198 4.548 4.350 0.000 0.000 0.201 62 E C 0.373 176.913 176.600 -0.100 0.000 0.938 62 E CA 0.985 57.333 56.400 -0.087 0.000 0.944 62 E CB 0.906 30.575 29.700 -0.052 0.000 0.937 62 E HN 0.977 nan 8.360 nan 0.000 0.495 63 T N -3.015 111.484 114.554 -0.091 0.000 2.896 63 T HA 0.665 5.015 4.350 0.000 0.000 0.297 63 T C 0.231 174.888 174.700 -0.071 0.000 1.108 63 T CA -0.517 61.538 62.100 -0.074 0.000 1.004 63 T CB 1.973 70.819 68.868 -0.036 0.000 1.159 63 T HN -0.073 nan 8.240 nan 0.000 0.499 64 A N 0.305 123.101 122.820 -0.040 0.000 2.127 64 A HA 0.727 5.047 4.320 0.000 0.000 0.204 64 A C 2.193 179.795 177.584 0.031 0.000 1.243 64 A CA 0.686 52.727 52.037 0.007 0.000 0.887 64 A CB -0.713 18.331 19.000 0.073 0.000 0.933 64 A HN 1.186 nan 8.150 nan 0.000 0.479 65 A N 1.869 124.704 122.820 0.025 0.000 2.014 65 A HA -0.132 4.188 4.320 0.000 0.000 0.218 65 A C 1.750 179.345 177.584 0.019 0.000 1.163 65 A CA 1.493 53.547 52.037 0.028 0.000 0.652 65 A CB -0.658 18.356 19.000 0.024 0.000 0.808 65 A HN 0.697 nan 8.150 nan 0.000 0.449 66 N N -0.064 118.643 118.700 0.012 0.000 2.453 66 N HA -0.138 4.602 4.740 0.000 0.000 0.183 66 N C 1.096 176.613 175.510 0.012 0.000 1.041 66 N CA 1.396 54.451 53.050 0.009 0.000 0.900 66 N CB -0.213 38.276 38.487 0.003 0.000 0.961 66 N HN 0.696 nan 8.380 nan 0.000 0.443 67 E N 0.065 120.275 120.200 0.017 0.000 2.228 67 E HA 0.099 4.449 4.350 0.000 0.000 0.197 67 E C 0.534 177.150 176.600 0.027 0.000 0.909 67 E CA 0.299 56.711 56.400 0.021 0.000 0.911 67 E CB 0.889 30.602 29.700 0.023 0.000 0.887 67 E HN 0.261 nan 8.360 nan 0.000 0.481 68 V N -1.171 118.765 119.914 0.037 0.000 3.141 68 V HA 0.420 4.540 4.120 0.000 0.000 0.312 68 V C 0.019 176.137 176.094 0.040 0.000 1.157 68 V CA -0.950 61.374 62.300 0.040 0.000 1.041 68 V CB 1.904 33.759 31.823 0.054 0.000 1.071 68 V HN -0.070 nan 8.190 nan 0.000 0.441 69 N N 0.747 119.467 118.700 0.033 0.000 2.415 69 N HA 0.271 5.011 4.740 0.000 0.000 0.174 69 N C 0.550 176.081 175.510 0.035 0.000 1.048 69 N CA 1.212 54.280 53.050 0.030 0.000 0.895 69 N CB 0.817 39.316 38.487 0.020 0.000 1.036 69 N HN 1.039 nan 8.380 nan 0.000 0.449 70 G N 0.440 109.260 108.800 0.034 0.000 2.524 70 G HA2 0.573 4.533 3.960 0.000 0.000 0.310 70 G HA3 0.573 4.533 3.960 0.000 0.000 0.310 70 G C -0.738 174.185 174.900 0.038 0.000 1.279 70 G CA -0.426 44.691 45.100 0.029 0.000 0.974 70 G HN -0.012 nan 8.290 nan 0.000 0.484 71 V N -0.820 119.115 119.914 0.034 0.000 3.102 71 V HA 0.816 4.936 4.120 0.000 0.000 0.312 71 V C -0.661 175.379 176.094 -0.090 0.000 1.135 71 V CA -1.314 60.989 62.300 0.006 0.000 1.022 71 V CB 1.934 33.820 31.823 0.104 0.000 1.056 71 V HN 0.672 nan 8.190 nan 0.000 0.436 72 I N 2.455 122.909 120.570 -0.192 0.000 2.465 72 I HA 0.472 4.642 4.170 0.000 0.000 0.291 72 I C -0.744 175.159 176.117 -0.357 0.000 1.014 72 I CA -0.603 60.586 61.300 -0.186 0.000 1.093 72 I CB 1.969 39.907 38.000 -0.103 0.000 1.267 72 I HN 0.478 nan 8.210 nan 0.000 0.431 73 L N 6.817 127.851 121.223 -0.316 0.000 2.289 73 L HA 0.582 4.922 4.340 0.000 0.000 0.285 73 L C -0.207 176.534 176.870 -0.215 0.000 1.049 73 L CA -0.936 53.675 54.840 -0.382 0.000 0.804 73 L CB 1.457 43.203 42.059 -0.522 0.000 1.195 73 L HN 0.364 nan 8.230 nan 0.000 0.428 74 V N -1.280 118.597 119.914 -0.061 0.000 2.715 74 V HA 0.521 4.641 4.120 0.000 0.000 0.310 74 V C 0.117 176.315 176.094 0.173 0.000 1.054 74 V CA -0.528 61.781 62.300 0.014 0.000 0.928 74 V CB 1.530 33.373 31.823 0.033 0.000 1.007 74 V HN 0.893 nan 8.190 nan 0.000 0.437 75 D N 1.000 121.512 120.400 0.186 0.000 3.076 75 D HA -0.197 4.443 4.640 0.000 0.000 0.218 75 D C -0.041 176.558 176.300 0.498 0.000 1.156 75 D CA 2.104 56.344 54.000 0.400 0.000 0.921 75 D CB -1.277 39.712 40.800 0.316 0.000 1.113 75 D HN 1.593 nan 8.370 nan 0.000 0.418 76 H N -2.624 116.524 119.070 0.130 0.000 2.969 76 H HA 0.402 4.958 4.556 0.000 0.000 0.304 76 H C 0.158 175.466 175.328 -0.032 0.000 1.400 76 H CA -0.126 55.931 56.048 0.016 0.000 1.182 76 H CB -0.006 29.785 29.762 0.049 0.000 1.865 76 H HN 0.091 nan 8.280 nan 0.000 0.512 77 N N -0.597 118.001 118.700 -0.171 0.000 2.200 77 N HA 0.049 4.789 4.740 0.000 0.000 0.233 77 N C -0.908 174.642 175.510 0.067 0.000 1.236 77 N CA -0.374 52.516 53.050 -0.266 0.000 0.845 77 N CB 0.852 39.133 38.487 -0.344 0.000 1.257 77 N HN 0.495 nan 8.380 nan 0.000 0.472 78 E N 1.235 121.507 120.200 0.120 0.000 2.376 78 E HA 0.104 4.454 4.350 0.000 0.000 0.266 78 E C 0.226 176.938 176.600 0.186 0.000 1.009 78 E CA -0.244 56.248 56.400 0.153 0.000 0.902 78 E CB 1.357 31.087 29.700 0.050 0.000 0.972 78 E HN 0.262 nan 8.360 nan 0.000 0.439 79 R N 1.824 122.432 120.500 0.180 0.000 2.103 79 R HA -0.200 4.140 4.340 0.000 0.000 0.242 79 R C 2.220 178.586 176.300 0.109 0.000 1.142 79 R CA 1.636 57.830 56.100 0.156 0.000 0.960 79 R CB -0.106 30.255 30.300 0.102 0.000 0.858 79 R HN 0.593 nan 8.270 nan 0.000 0.439 80 Q N 0.674 120.505 119.800 0.052 0.000 2.436 80 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 80 Q C 0.907 176.890 176.000 -0.028 0.000 0.965 80 Q CA 1.344 57.149 55.803 0.004 0.000 0.910 80 Q CB 0.125 28.846 28.738 -0.028 0.000 0.980 80 Q HN 0.487 nan 8.270 nan 0.000 0.491 81 Q N 0.125 119.920 119.800 -0.008 0.000 2.319 81 Q HA 0.205 4.545 4.340 0.000 0.000 0.202 81 Q C 0.515 176.529 176.000 0.023 0.000 0.896 81 Q CA -0.053 55.725 55.803 -0.040 0.000 0.942 81 Q CB 0.846 29.530 28.738 -0.091 0.000 1.083 81 Q HN 0.210 nan 8.270 nan 0.000 0.510 82 S N -0.148 115.643 115.700 0.153 0.000 2.677 82 S HA 0.412 4.882 4.470 0.000 0.000 0.290 82 S C -0.092 174.586 174.600 0.131 0.000 1.124 82 S CA -0.774 57.588 58.200 0.270 0.000 1.017 82 S CB 0.504 64.012 63.200 0.515 0.000 1.215 82 S HN 0.260 nan 8.310 nan 0.000 0.524 83 I N 1.675 122.333 120.570 0.146 0.000 2.696 83 I HA 0.149 4.319 4.170 0.000 0.000 0.284 83 I C 1.598 177.716 176.117 0.001 0.000 1.129 83 I CA -0.009 61.249 61.300 -0.070 0.000 1.410 83 I CB 0.811 38.614 38.000 -0.327 0.000 1.399 83 I HN 0.864 nan 8.210 nan 0.000 0.579 84 K N 3.742 124.123 120.400 -0.033 0.000 2.209 84 K HA -0.156 4.164 4.320 0.000 0.000 0.204 84 K C 0.559 177.165 176.600 0.009 0.000 1.048 84 K CA 1.634 57.917 56.287 -0.007 0.000 0.940 84 K CB -0.164 32.325 32.500 -0.019 0.000 0.729 84 K HN 0.735 nan 8.250 nan 0.000 0.451 85 D N 0.613 121.017 120.400 0.007 0.000 2.525 85 D HA -0.020 4.620 4.640 0.000 0.000 0.229 85 D C 1.239 177.570 176.300 0.051 0.000 1.202 85 D CA -0.437 53.575 54.000 0.021 0.000 0.828 85 D CB 0.154 40.959 40.800 0.009 0.000 1.008 85 D HN 0.216 nan 8.370 nan 0.000 0.493 86 I N 1.216 121.834 120.570 0.081 0.000 2.399 86 I HA -0.242 3.928 4.170 0.000 0.000 0.254 86 I C 1.680 177.847 176.117 0.082 0.000 1.146 86 I CA 1.518 62.896 61.300 0.130 0.000 1.412 86 I CB -0.082 38.029 38.000 0.185 0.000 1.076 86 I HN 0.009 nan 8.210 nan 0.000 0.432 87 E N -0.014 120.216 120.200 0.049 0.000 2.347 87 E HA -0.150 4.200 4.350 0.000 0.000 0.196 87 E C 1.417 178.029 176.600 0.020 0.000 1.008 87 E CA 0.678 57.091 56.400 0.022 0.000 0.852 87 E CB -0.025 29.682 29.700 0.012 0.000 0.783 87 E HN 0.567 nan 8.360 nan 0.000 0.505 88 E N 0.241 120.459 120.200 0.030 0.000 2.474 88 E HA 0.013 4.363 4.350 0.000 0.000 0.194 88 E C 0.827 177.447 176.600 0.033 0.000 1.041 88 E CA 0.230 56.646 56.400 0.025 0.000 0.874 88 E CB 0.523 30.236 29.700 0.023 0.000 0.914 88 E HN 0.123 nan 8.360 nan 0.000 0.498 89 V N -1.454 118.489 119.914 0.049 0.000 3.019 89 V HA 0.418 4.538 4.120 0.000 0.000 0.317 89 V C -0.137 175.986 176.094 0.049 0.000 1.094 89 V CA -1.243 61.092 62.300 0.057 0.000 1.000 89 V CB 2.086 33.965 31.823 0.093 0.000 1.060 89 V HN -0.119 nan 8.190 nan 0.000 0.443 90 Q N 1.119 120.944 119.800 0.041 0.000 2.279 90 Q HA 0.509 4.849 4.340 0.000 0.000 0.256 90 Q C -1.089 174.940 176.000 0.048 0.000 0.937 90 Q CA -0.573 55.249 55.803 0.032 0.000 0.933 90 Q CB 1.769 30.519 28.738 0.021 0.000 1.189 90 Q HN 0.785 nan 8.270 nan 0.000 0.417 91 V N 7.214 127.163 119.914 0.059 0.000 2.387 91 V HA -0.003 4.117 4.120 0.000 0.000 0.260 91 V C 1.158 177.306 176.094 0.089 0.000 1.054 91 V CA 0.252 62.607 62.300 0.092 0.000 0.967 91 V CB 0.469 32.407 31.823 0.192 0.000 1.036 91 V HN 0.902 nan 8.190 nan 0.000 0.481 92 L N 3.537 124.787 121.223 0.046 0.000 2.162 92 L HA 0.206 4.546 4.340 0.000 0.000 0.205 92 L C 0.810 177.723 176.870 0.071 0.000 1.086 92 L CA 1.104 55.965 54.840 0.035 0.000 0.778 92 L CB 0.054 42.098 42.059 -0.025 0.000 0.928 92 L HN 0.656 nan 8.230 nan 0.000 0.446 93 E N -1.332 118.903 120.200 0.059 0.000 2.412 93 E HA 0.529 4.879 4.350 0.000 0.000 0.279 93 E C -1.536 175.041 176.600 -0.039 0.000 0.984 93 E CA -0.600 55.854 56.400 0.090 0.000 0.788 93 E CB 3.091 32.879 29.700 0.146 0.000 1.277 93 E HN -0.302 nan 8.360 nan 0.000 0.455 94 V N 2.383 122.180 119.914 -0.196 0.000 2.623 94 V HA 0.390 4.510 4.120 0.000 0.000 0.304 94 V C -0.987 174.819 176.094 -0.480 0.000 1.054 94 V CA -0.799 61.205 62.300 -0.494 0.000 0.882 94 V CB 1.654 32.828 31.823 -1.081 0.000 1.002 94 V HN 0.517 nan 8.190 nan 0.000 0.424 95 I N 3.869 124.245 120.570 -0.322 0.000 2.382 95 I HA 0.702 4.872 4.170 0.000 0.000 0.286 95 I C -0.508 175.488 176.117 -0.201 0.000 1.002 95 I CA -0.071 61.067 61.300 -0.270 0.000 1.135 95 I CB 1.394 39.224 38.000 -0.283 0.000 1.288 95 I HN 0.704 nan 8.210 nan 0.000 0.448 96 D N 3.684 123.993 120.400 -0.152 0.000 2.665 96 D HA 0.410 5.050 4.640 0.000 0.000 0.287 96 D C -0.488 175.896 176.300 0.139 0.000 1.266 96 D CA -0.308 53.710 54.000 0.031 0.000 0.830 96 D CB 1.286 42.068 40.800 -0.031 0.000 1.356 96 D HN 0.696 nan 8.370 nan 0.000 0.437 97 H N -1.738 117.319 119.070 -0.021 0.000 3.038 97 H HA 0.449 5.005 4.556 0.000 0.000 0.238 97 H C -0.636 174.557 175.328 -0.224 0.000 1.246 97 H CA -0.561 55.419 56.048 -0.114 0.000 0.966 97 H CB -0.251 29.427 29.762 -0.141 0.000 2.394 97 H HN 0.095 nan 8.280 nan 0.000 0.633 98 H N 0.613 119.677 119.070 -0.009 0.000 2.693 98 H HA 0.398 4.954 4.556 0.000 0.000 0.348 98 H C 0.072 175.412 175.328 0.022 0.000 1.222 98 H CA -1.202 54.823 56.048 -0.038 0.000 1.270 98 H CB 1.068 30.833 29.762 0.005 0.000 1.798 98 H HN 0.405 nan 8.280 nan 0.000 0.592 99 R N 0.502 121.102 120.500 0.167 0.000 2.734 99 R HA 0.171 4.511 4.340 0.000 0.000 0.266 99 R C -0.955 175.422 176.300 0.128 0.000 1.044 99 R CA 0.197 56.364 56.100 0.111 0.000 1.128 99 R CB -0.173 30.177 30.300 0.085 0.000 1.010 99 R HN 0.472 nan 8.270 nan 0.000 0.461 100 I N 1.327 121.943 120.570 0.077 0.000 2.359 100 I HA 0.605 4.775 4.170 0.000 0.000 0.294 100 I C -0.141 176.025 176.117 0.081 0.000 0.987 100 I CA -0.499 60.838 61.300 0.062 0.000 1.225 100 I CB 1.547 39.528 38.000 -0.033 0.000 1.366 100 I HN 0.916 nan 8.210 nan 0.000 0.466 101 A N 4.255 127.147 122.820 0.120 0.000 2.608 101 A HA 0.505 4.825 4.320 0.000 0.000 0.292 101 A C -0.078 177.602 177.584 0.160 0.000 1.066 101 A CA -0.628 51.483 52.037 0.124 0.000 0.676 101 A CB 1.122 20.194 19.000 0.121 0.000 1.277 101 A HN 0.678 nan 8.150 nan 0.000 0.413 102 N N -1.429 117.349 118.700 0.130 0.000 2.714 102 N HA -0.191 4.549 4.740 0.000 0.000 0.252 102 N C -0.925 174.700 175.510 0.192 0.000 1.014 102 N CA 1.829 54.953 53.050 0.122 0.000 0.735 102 N CB -1.272 37.274 38.487 0.098 0.000 0.924 102 N HN 1.167 nan 8.380 nan 0.000 0.540 103 F N 0.248 120.214 119.950 0.028 0.000 2.585 103 F HA 0.466 4.993 4.527 0.000 0.000 0.319 103 F C -0.587 175.223 175.800 0.017 0.000 1.165 103 F CA -0.659 57.363 58.000 0.037 0.000 0.949 103 F CB 1.351 40.390 39.000 0.064 0.000 1.218 103 F HN 0.150 nan 8.300 nan 0.000 0.453 104 E N 4.122 123.926 120.200 -0.660 0.000 2.331 104 E HA 0.601 4.951 4.350 0.000 0.000 0.275 104 E C -1.752 174.505 176.600 -0.572 0.000 0.895 104 E CA -0.776 55.348 56.400 -0.459 0.000 0.753 104 E CB 2.342 31.922 29.700 -0.200 0.000 1.216 104 E HN 0.617 nan 8.360 nan 0.000 0.434 105 T N -0.025 114.313 114.554 -0.359 0.000 2.908 105 T HA 0.659 5.009 4.350 0.000 0.000 0.290 105 T C 0.719 175.354 174.700 -0.109 0.000 1.034 105 T CA -0.174 61.793 62.100 -0.221 0.000 1.010 105 T CB 1.678 70.477 68.868 -0.115 0.000 1.068 105 T HN 0.497 nan 8.240 nan 0.000 0.481 106 A N 1.093 123.869 122.820 -0.073 0.000 2.016 106 A HA 0.244 4.565 4.320 0.000 0.000 0.217 106 A C 0.825 178.396 177.584 -0.021 0.000 1.162 106 A CA 0.599 52.611 52.037 -0.041 0.000 0.662 106 A CB -0.374 18.607 19.000 -0.031 0.000 0.812 106 A HN 0.873 nan 8.150 nan 0.000 0.450 107 E N -0.650 119.544 120.200 -0.009 0.000 2.359 107 E HA 0.438 4.788 4.350 0.000 0.000 0.266 107 E C -2.794 173.823 176.600 0.027 0.000 0.920 107 E CA -2.529 53.876 56.400 0.009 0.000 0.788 107 E CB 0.953 30.661 29.700 0.014 0.000 1.279 107 E HN -0.004 nan 8.360 nan 0.000 0.438 108 P HA 0.044 nan 4.420 nan 0.000 0.268 108 P C -0.807 176.542 177.300 0.082 0.000 1.208 108 P CA 0.297 63.429 63.100 0.054 0.000 0.777 108 P CB 0.323 32.050 31.700 0.045 0.000 0.875 109 L N -0.743 120.552 121.223 0.119 0.000 2.502 109 L HA 0.580 4.920 4.340 0.000 0.000 0.253 109 L C -1.333 175.656 176.870 0.199 0.000 1.070 109 L CA -1.300 53.636 54.840 0.160 0.000 0.871 109 L CB 1.498 43.678 42.059 0.201 0.000 1.487 109 L HN 0.113 nan 8.230 nan 0.000 0.408 110 Y N 1.301 121.645 120.300 0.073 0.000 2.477 110 Y HA 0.440 4.990 4.550 0.000 0.000 0.349 110 Y C -1.406 174.539 175.900 0.074 0.000 0.977 110 Y CA -0.111 58.024 58.100 0.058 0.000 1.214 110 Y CB 0.406 38.875 38.460 0.015 0.000 1.124 110 Y HN 0.497 nan 8.280 nan 0.000 0.521 111 Y N 6.967 127.122 120.300 -0.241 0.000 2.328 111 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 111 Y C -0.817 174.875 175.900 -0.348 0.000 0.960 111 Y CA -1.148 56.828 58.100 -0.207 0.000 1.134 111 Y CB 0.782 39.172 38.460 -0.116 0.000 1.166 111 Y HN 0.629 nan 8.280 nan 0.000 0.464 112 R N 4.778 125.070 120.500 -0.346 0.000 2.407 112 R HA 0.790 5.130 4.340 0.000 0.000 0.298 112 R C -1.776 174.427 176.300 -0.162 0.000 1.166 112 R CA -0.443 55.507 56.100 -0.251 0.000 1.006 112 R CB 0.385 30.507 30.300 -0.296 0.000 1.145 112 R HN 0.721 nan 8.270 nan 0.000 0.538 113 A N 3.830 126.656 122.820 0.009 0.000 2.342 113 A HA 0.545 4.865 4.320 0.000 0.000 0.323 113 A C -0.925 176.676 177.584 0.029 0.000 1.125 113 A CA -0.644 51.419 52.037 0.043 0.000 0.785 113 A CB 1.154 20.268 19.000 0.190 0.000 1.221 113 A HN 0.759 nan 8.150 nan 0.000 0.463 114 E N 2.824 123.037 120.200 0.022 0.000 2.272 114 E HA 0.368 4.718 4.350 0.000 0.000 0.269 114 E C -2.601 174.024 176.600 0.042 0.000 0.877 114 E CA -1.971 54.439 56.400 0.017 0.000 0.755 114 E CB 2.596 32.293 29.700 -0.006 0.000 1.192 114 E HN 0.428 nan 8.360 nan 0.000 0.422 115 P HA 0.029 nan 4.420 nan 0.000 0.218 115 P C -0.067 177.258 177.300 0.041 0.000 1.793 115 P CA 0.046 63.165 63.100 0.031 0.000 0.941 115 P CB -0.277 31.431 31.700 0.012 0.000 1.919 116 V N -2.200 117.754 119.914 0.067 0.000 3.267 116 V HA 0.773 4.893 4.120 0.000 0.000 0.317 116 V C 1.671 177.844 176.094 0.132 0.000 1.131 116 V CA -0.110 62.225 62.300 0.059 0.000 1.031 116 V CB 0.422 32.251 31.823 0.010 0.000 1.159 116 V HN 0.090 nan 8.190 nan 0.000 0.454 117 G N -1.506 107.347 108.800 0.089 0.000 2.572 117 G HA2 0.111 4.071 3.960 0.000 0.000 0.216 117 G HA3 0.111 4.071 3.960 0.000 0.000 0.216 117 G C 0.331 175.300 174.900 0.114 0.000 1.133 117 G CA 1.061 46.237 45.100 0.126 0.000 0.791 117 G HN 1.077 nan 8.290 nan 0.000 0.538 118 C N -1.225 117.975 119.300 -0.166 0.000 3.006 118 C HA 0.496 4.956 4.460 0.000 0.000 0.359 118 C C 1.809 176.412 174.990 -0.645 0.000 1.103 118 C CA 0.041 58.797 59.018 -0.436 0.000 1.286 118 C CB 0.829 28.494 27.740 -0.126 0.000 1.694 118 C HN 0.219 nan 8.230 nan 0.000 0.511 119 T N 2.542 116.632 114.554 -0.773 0.000 2.759 119 T HA -0.148 4.202 4.350 0.000 0.000 0.269 119 T C 1.883 176.461 174.700 -0.203 0.000 1.042 119 T CA 2.060 63.927 62.100 -0.388 0.000 1.140 119 T CB -0.188 68.574 68.868 -0.177 0.000 0.864 119 T HN 0.997 nan 8.240 nan 0.000 0.455 120 A N 1.235 123.970 122.820 -0.142 0.000 2.019 120 A HA -0.108 4.212 4.320 0.000 0.000 0.219 120 A C 2.518 180.069 177.584 -0.056 0.000 1.164 120 A CA 1.831 53.828 52.037 -0.067 0.000 0.644 120 A CB -1.142 17.837 19.000 -0.035 0.000 0.805 120 A HN 0.472 nan 8.150 nan 0.000 0.449 121 T N 0.457 114.963 114.554 -0.080 0.000 2.788 121 T HA -0.115 4.235 4.350 0.000 0.000 0.268 121 T C 1.731 176.402 174.700 -0.048 0.000 1.044 121 T CA 1.591 63.662 62.100 -0.049 0.000 1.139 121 T CB -0.406 68.434 68.868 -0.046 0.000 0.867 121 T HN 0.503 nan 8.240 nan 0.000 0.454 122 I N 0.616 121.135 120.570 -0.084 0.000 2.202 122 I HA -0.088 4.082 4.170 0.000 0.000 0.242 122 I C 2.225 178.298 176.117 -0.075 0.000 1.091 122 I CA 1.098 62.349 61.300 -0.081 0.000 1.368 122 I CB -0.455 37.475 38.000 -0.117 0.000 1.058 122 I HN 0.181 nan 8.210 nan 0.000 0.410 123 L N 0.646 121.817 121.223 -0.088 0.000 2.083 123 L HA -0.232 4.108 4.340 0.000 0.000 0.209 123 L C 2.328 179.275 176.870 0.127 0.000 1.083 123 L CA 1.459 56.268 54.840 -0.052 0.000 0.752 123 L CB -0.833 41.212 42.059 -0.023 0.000 0.899 123 L HN 0.348 nan 8.230 nan 0.000 0.433 124 N N 0.550 119.311 118.700 0.101 0.000 2.104 124 N HA -0.212 4.528 4.740 0.000 0.000 0.190 124 N C 1.767 177.342 175.510 0.110 0.000 1.024 124 N CA 1.470 54.588 53.050 0.113 0.000 0.853 124 N CB 0.044 38.546 38.487 0.025 0.000 1.008 124 N HN 0.181 nan 8.380 nan 0.000 0.424 125 K N -0.321 120.111 120.400 0.054 0.000 2.063 125 K HA -0.116 4.204 4.320 0.000 0.000 0.208 125 K C 2.075 178.709 176.600 0.056 0.000 1.048 125 K CA 1.473 57.786 56.287 0.043 0.000 0.928 125 K CB -0.176 32.333 32.500 0.016 0.000 0.713 125 K HN 0.352 nan 8.250 nan 0.000 0.442 126 M N -0.616 119.006 119.600 0.037 0.000 2.175 126 M HA -0.157 4.323 4.480 0.000 0.000 0.264 126 M C 1.818 178.129 176.300 0.018 0.000 1.063 126 M CA 1.580 56.880 55.300 -0.001 0.000 1.119 126 M CB -0.358 32.183 32.600 -0.098 0.000 1.377 126 M HN 0.114 nan 8.290 nan 0.000 0.415 127 Y N 0.797 121.104 120.300 0.013 0.000 2.181 127 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 127 Y C 2.392 178.303 175.900 0.017 0.000 1.146 127 Y CA 1.569 59.683 58.100 0.023 0.000 1.164 127 Y CB -0.207 38.261 38.460 0.013 0.000 0.982 127 Y HN 0.135 nan 8.280 nan 0.000 0.515 128 K N 0.009 120.516 120.400 0.178 0.000 2.057 128 K HA -0.178 4.142 4.320 0.000 0.000 0.206 128 K C 1.843 178.485 176.600 0.069 0.000 1.050 128 K CA 1.655 58.002 56.287 0.100 0.000 0.935 128 K CB -0.175 32.366 32.500 0.068 0.000 0.715 128 K HN 0.368 nan 8.250 nan 0.000 0.439 129 E N 0.593 120.828 120.200 0.059 0.000 2.160 129 E HA -0.130 4.220 4.350 0.000 0.000 0.195 129 E C 1.245 177.867 176.600 0.038 0.000 0.991 129 E CA 0.824 57.250 56.400 0.043 0.000 0.810 129 E CB 0.042 29.766 29.700 0.039 0.000 0.742 129 E HN 0.278 nan 8.360 nan 0.000 0.466 130 N N 0.556 119.280 118.700 0.040 0.000 2.236 130 N HA -0.028 4.712 4.740 0.000 0.000 0.196 130 N C -0.162 175.376 175.510 0.046 0.000 1.114 130 N CA 0.076 53.146 53.050 0.033 0.000 0.859 130 N CB 0.508 39.002 38.487 0.011 0.000 0.982 130 N HN 0.046 nan 8.380 nan 0.000 0.493 131 N N 0.602 119.338 118.700 0.061 0.000 2.738 131 N HA -0.161 4.579 4.740 0.000 0.000 0.249 131 N C -1.537 174.021 175.510 0.080 0.000 1.047 131 N CA 0.258 53.345 53.050 0.062 0.000 0.707 131 N CB -1.322 37.189 38.487 0.040 0.000 0.937 131 N HN -0.098 nan 8.380 nan 0.000 0.545 132 V N 1.243 121.238 119.914 0.135 0.000 2.417 132 V HA 0.358 4.478 4.120 0.000 0.000 0.291 132 V C 0.322 176.550 176.094 0.223 0.000 1.024 132 V CA -0.891 61.520 62.300 0.184 0.000 0.861 132 V CB 1.764 33.713 31.823 0.210 0.000 0.985 132 V HN 0.201 nan 8.190 nan 0.000 0.436 133 K N 5.101 125.572 120.400 0.117 0.000 2.448 133 K HA 0.369 4.689 4.320 0.000 0.000 0.278 133 K C -0.483 176.100 176.600 -0.029 0.000 1.009 133 K CA 0.283 56.590 56.287 0.034 0.000 0.995 133 K CB 0.260 32.770 32.500 0.017 0.000 0.917 133 K HN 0.517 nan 8.250 nan 0.000 0.481 134 I N 2.944 123.397 120.570 -0.195 0.000 2.325 134 I HA 0.059 4.229 4.170 0.000 0.000 0.291 134 I C 0.424 176.428 176.117 -0.189 0.000 1.019 134 I CA -0.479 60.593 61.300 -0.380 0.000 1.302 134 I CB 0.811 38.479 38.000 -0.553 0.000 1.401 134 I HN 0.558 nan 8.210 nan 0.000 0.485 135 E N 5.240 125.363 120.200 -0.128 0.000 2.390 135 E HA 0.015 4.365 4.350 0.000 0.000 0.261 135 E C 0.893 177.440 176.600 -0.089 0.000 1.076 135 E CA -0.259 56.099 56.400 -0.070 0.000 0.905 135 E CB 1.151 30.836 29.700 -0.026 0.000 0.984 135 E HN 0.451 nan 8.360 nan 0.000 0.427 136 K N 1.866 122.234 120.400 -0.052 0.000 2.059 136 K HA -0.301 4.019 4.320 0.000 0.000 0.212 136 K C 1.399 177.960 176.600 -0.064 0.000 1.050 136 K CA 2.014 58.276 56.287 -0.042 0.000 0.927 136 K CB 0.102 32.608 32.500 0.011 0.000 0.714 136 K HN 0.370 nan 8.250 nan 0.000 0.447 137 E N 0.426 120.615 120.200 -0.018 0.000 2.106 137 E HA -0.133 4.217 4.350 0.000 0.000 0.192 137 E C 1.907 178.413 176.600 -0.156 0.000 0.984 137 E CA 1.038 57.438 56.400 -0.001 0.000 0.806 137 E CB -0.034 29.710 29.700 0.073 0.000 0.750 137 E HN 0.306 nan 8.360 nan 0.000 0.458 138 I N 0.716 121.212 120.570 -0.123 0.000 2.252 138 I HA -0.163 4.007 4.170 0.000 0.000 0.245 138 I C 2.225 178.204 176.117 -0.230 0.000 1.102 138 I CA 1.163 62.383 61.300 -0.134 0.000 1.385 138 I CB -1.266 36.689 38.000 -0.076 0.000 1.064 138 I HN 0.062 nan 8.210 nan 0.000 0.414 139 A N 1.170 123.831 122.820 -0.264 0.000 1.940 139 A HA -0.119 4.201 4.320 0.000 0.000 0.219 139 A C 2.490 179.834 177.584 -0.400 0.000 1.176 139 A CA 1.886 53.755 52.037 -0.280 0.000 0.631 139 A CB -1.281 17.586 19.000 -0.221 0.000 0.814 139 A HN 0.435 nan 8.150 nan 0.000 0.446 140 G N -0.309 108.056 108.800 -0.724 0.000 2.408 140 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 140 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 140 G C 1.523 175.810 174.900 -1.021 0.000 1.150 140 G CA 0.966 45.163 45.100 -1.506 0.000 0.776 140 G HN 0.441 nan 8.290 nan 0.000 0.542 141 L N -0.374 120.485 121.223 -0.607 0.000 2.056 141 L HA -0.001 4.339 4.340 0.000 0.000 0.207 141 L C 3.062 179.867 176.870 -0.108 0.000 1.078 141 L CA 0.902 55.621 54.840 -0.202 0.000 0.749 141 L CB -0.395 41.614 42.059 -0.082 0.000 0.901 141 L HN 0.231 nan 8.230 nan 0.000 0.433 142 M N -0.524 118.995 119.600 -0.134 0.000 2.117 142 M HA -0.234 4.246 4.480 0.000 0.000 0.262 142 M C 2.330 178.600 176.300 -0.050 0.000 1.065 142 M CA 1.621 56.879 55.300 -0.071 0.000 1.114 142 M CB -0.399 32.152 32.600 -0.081 0.000 1.361 142 M HN 0.195 nan 8.290 nan 0.000 0.408 143 L N 0.062 121.233 121.223 -0.087 0.000 2.012 143 L HA -0.181 4.159 4.340 0.000 0.000 0.210 143 L C 2.402 179.311 176.870 0.066 0.000 1.073 143 L CA 1.939 56.774 54.840 -0.009 0.000 0.748 143 L CB -0.707 41.325 42.059 -0.045 0.000 0.891 143 L HN 0.162 nan 8.230 nan 0.000 0.431 144 S N -0.058 115.699 115.700 0.095 0.000 2.374 144 S HA -0.233 4.237 4.470 0.000 0.000 0.227 144 S C 2.103 176.759 174.600 0.094 0.000 1.037 144 S CA 1.260 59.581 58.200 0.201 0.000 1.024 144 S CB -0.789 62.577 63.200 0.277 0.000 0.861 144 S HN 0.708 nan 8.310 nan 0.000 0.456 145 A N 1.378 124.231 122.820 0.055 0.000 1.877 145 A HA -0.075 4.245 4.320 0.000 0.000 0.216 145 A C 2.096 179.690 177.584 0.017 0.000 1.186 145 A CA 1.387 53.447 52.037 0.037 0.000 0.620 145 A CB -0.731 18.281 19.000 0.020 0.000 0.822 145 A HN 0.499 nan 8.150 nan 0.000 0.443 146 I N -0.418 120.160 120.570 0.013 0.000 2.252 146 I HA -0.236 3.934 4.170 0.000 0.000 0.245 146 I C 2.268 178.343 176.117 -0.070 0.000 1.102 146 I CA 1.238 62.544 61.300 0.010 0.000 1.385 146 I CB -0.333 37.711 38.000 0.073 0.000 1.064 146 I HN 0.284 nan 8.210 nan 0.000 0.414 147 I N -0.075 120.430 120.570 -0.109 0.000 2.286 147 I HA -0.307 3.863 4.170 0.000 0.000 0.248 147 I C 2.782 178.789 176.117 -0.184 0.000 1.115 147 I CA 1.373 62.510 61.300 -0.271 0.000 1.392 147 I CB -0.342 37.555 38.000 -0.173 0.000 1.065 147 I HN 0.238 nan 8.210 nan 0.000 0.418 148 S N 0.782 116.436 115.700 -0.076 0.000 2.348 148 S HA -0.230 4.240 4.470 0.000 0.000 0.221 148 S C 1.693 176.281 174.600 -0.020 0.000 1.033 148 S CA 1.975 60.151 58.200 -0.040 0.000 1.010 148 S CB -0.235 62.973 63.200 0.013 0.000 0.891 148 S HN 0.360 nan 8.310 nan 0.000 0.442 149 D N 0.536 120.942 120.400 0.011 0.000 2.219 149 D HA -0.003 4.637 4.640 0.000 0.000 0.205 149 D C 2.065 178.377 176.300 0.021 0.000 0.970 149 D CA 1.315 55.349 54.000 0.056 0.000 0.851 149 D CB -0.188 40.680 40.800 0.114 0.000 0.943 149 D HN 0.566 nan 8.370 nan 0.000 0.488 150 S N -0.390 115.286 115.700 -0.041 0.000 2.556 150 S HA 0.090 4.560 4.470 0.000 0.000 0.216 150 S C 0.953 175.494 174.600 -0.099 0.000 0.970 150 S CA -0.322 57.847 58.200 -0.052 0.000 0.912 150 S CB -0.339 62.829 63.200 -0.053 0.000 0.790 150 S HN 0.276 nan 8.310 nan 0.000 0.504 151 L N 1.573 122.726 121.223 -0.117 0.000 3.762 151 L HA -0.163 4.177 4.340 0.000 0.000 0.460 151 L C 0.282 177.041 176.870 -0.185 0.000 1.255 151 L CA 0.167 54.933 54.840 -0.124 0.000 0.783 151 L CB -1.788 40.231 42.059 -0.065 0.000 1.600 151 L HN 0.540 nan 8.230 nan 0.000 0.862 152 L N 0.386 121.392 121.223 -0.362 0.000 3.597 152 L HA -0.299 4.041 4.340 0.000 0.000 0.440 152 L C 0.833 177.458 176.870 -0.407 0.000 1.277 152 L CA 1.026 55.541 54.840 -0.542 0.000 0.852 152 L CB -1.209 40.710 42.059 -0.234 0.000 1.708 152 L HN 0.644 nan 8.230 nan 0.000 0.885 153 F N -2.886 117.069 119.950 0.010 0.000 3.018 153 F HA -0.341 4.186 4.527 0.000 0.000 0.287 153 F C 1.363 177.167 175.800 0.007 0.000 0.813 153 F CA 0.982 58.988 58.000 0.010 0.000 1.209 153 F CB -1.237 37.769 39.000 0.010 0.000 1.321 153 F HN 0.246 nan 8.300 nan 0.000 0.477 154 K N -0.228 120.217 120.400 0.076 0.000 2.370 154 K HA 0.219 4.539 4.320 0.000 0.000 0.194 154 K C 1.066 177.689 176.600 0.040 0.000 1.070 154 K CA 0.704 57.024 56.287 0.055 0.000 0.998 154 K CB 0.428 32.940 32.500 0.021 0.000 0.911 154 K HN 0.238 nan 8.250 nan 0.000 0.533 155 S N 2.816 118.535 115.700 0.031 0.000 2.564 155 S HA 0.117 4.587 4.470 0.000 0.000 0.278 155 S C -1.641 172.983 174.600 0.039 0.000 1.333 155 S CA -1.191 57.025 58.200 0.027 0.000 1.048 155 S CB 0.807 64.020 63.200 0.021 0.000 0.900 155 S HN -0.036 nan 8.310 nan 0.000 0.505 156 P HA -0.008 nan 4.420 nan 0.000 0.234 156 P C 1.151 178.469 177.300 0.031 0.000 1.167 156 P CA 0.812 63.930 63.100 0.030 0.000 0.763 156 P CB -0.508 31.206 31.700 0.023 0.000 0.835 157 T N -4.000 110.573 114.554 0.033 0.000 3.055 157 T HA -0.022 4.328 4.350 0.000 0.000 0.265 157 T C 1.015 175.750 174.700 0.057 0.000 1.111 157 T CA -0.156 61.966 62.100 0.037 0.000 1.118 157 T CB -1.354 67.534 68.868 0.034 0.000 0.909 157 T HN 0.067 nan 8.240 nan 0.000 0.501 158 C N 4.520 123.862 119.300 0.069 0.000 2.648 158 C HA 0.565 5.025 4.460 0.000 0.000 0.415 158 C C 1.207 176.242 174.990 0.075 0.000 1.366 158 C CA -0.123 58.953 59.018 0.096 0.000 1.756 158 C CB -1.093 26.733 27.740 0.144 0.000 2.549 158 C HN 0.754 nan 8.230 nan 0.000 0.597 159 T N 2.092 116.685 114.554 0.065 0.000 2.938 159 T HA 0.366 4.716 4.350 0.000 0.000 0.285 159 T C 0.797 175.513 174.700 0.027 0.000 1.028 159 T CA -0.482 61.641 62.100 0.038 0.000 1.005 159 T CB 1.058 69.942 68.868 0.028 0.000 1.157 159 T HN 0.573 nan 8.240 nan 0.000 0.550 160 D N 0.117 120.522 120.400 0.007 0.000 2.182 160 D HA -0.100 4.540 4.640 0.000 0.000 0.201 160 D C 2.120 178.413 176.300 -0.012 0.000 0.986 160 D CA 1.371 55.364 54.000 -0.011 0.000 0.847 160 D CB -0.084 40.708 40.800 -0.013 0.000 0.942 160 D HN 0.636 nan 8.370 nan 0.000 0.467 161 Q N 0.291 120.091 119.800 -0.000 0.000 2.124 161 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 161 Q C 1.559 177.564 176.000 0.009 0.000 0.977 161 Q CA 0.912 56.715 55.803 0.000 0.000 0.850 161 Q CB 0.053 28.792 28.738 0.001 0.000 0.901 161 Q HN 0.388 nan 8.270 nan 0.000 0.429 162 D N 0.204 120.622 120.400 0.030 0.000 2.117 162 D HA -0.117 4.523 4.640 0.000 0.000 0.198 162 D C 2.057 178.405 176.300 0.080 0.000 0.982 162 D CA 1.074 55.115 54.000 0.069 0.000 0.828 162 D CB 0.053 40.919 40.800 0.110 0.000 0.967 162 D HN 0.075 nan 8.370 nan 0.000 0.464 163 V N 1.871 121.791 119.914 0.010 0.000 2.343 163 V HA -0.228 3.892 4.120 0.000 0.000 0.247 163 V C 2.638 178.658 176.094 -0.123 0.000 1.051 163 V CA 1.796 64.003 62.300 -0.154 0.000 1.036 163 V CB -0.757 30.928 31.823 -0.229 0.000 0.654 163 V HN 0.160 nan 8.190 nan 0.000 0.451 164 A N 0.051 122.831 122.820 -0.066 0.000 1.877 164 A HA -0.129 4.191 4.320 0.000 0.000 0.216 164 A C 2.454 180.022 177.584 -0.028 0.000 1.186 164 A CA 2.151 54.159 52.037 -0.049 0.000 0.620 164 A CB -0.873 18.107 19.000 -0.033 0.000 0.822 164 A HN 0.569 nan 8.150 nan 0.000 0.443 165 A N -0.014 122.802 122.820 -0.007 0.000 1.883 165 A HA 0.068 4.388 4.320 0.000 0.000 0.217 165 A C 2.542 180.134 177.584 0.014 0.000 1.186 165 A CA 2.482 54.520 52.037 0.003 0.000 0.624 165 A CB -1.174 17.832 19.000 0.011 0.000 0.822 165 A HN 1.168 nan 8.150 nan 0.000 0.444 166 A N -0.379 122.473 122.820 0.054 0.000 1.940 166 A HA -0.198 4.122 4.320 0.000 0.000 0.219 166 A C 2.151 179.766 177.584 0.052 0.000 1.176 166 A CA 2.107 54.210 52.037 0.110 0.000 0.631 166 A CB -0.468 18.715 19.000 0.304 0.000 0.814 166 A HN 0.604 nan 8.150 nan 0.000 0.446 167 K N -0.108 120.286 120.400 -0.010 0.000 2.057 167 K HA -0.182 4.138 4.320 0.000 0.000 0.206 167 K C 1.848 178.440 176.600 -0.014 0.000 1.050 167 K CA 1.652 57.924 56.287 -0.025 0.000 0.935 167 K CB -0.191 32.272 32.500 -0.062 0.000 0.715 167 K HN 0.641 nan 8.250 nan 0.000 0.439 168 E N 0.661 120.849 120.200 -0.019 0.000 2.047 168 E HA -0.172 4.178 4.350 0.000 0.000 0.191 168 E C 2.135 178.716 176.600 -0.033 0.000 0.987 168 E CA 1.278 57.663 56.400 -0.025 0.000 0.799 168 E CB -0.098 29.585 29.700 -0.029 0.000 0.752 168 E HN 0.267 nan 8.360 nan 0.000 0.449 169 L N 0.678 121.879 121.223 -0.035 0.000 2.093 169 L HA -0.122 4.218 4.340 0.000 0.000 0.208 169 L C 2.534 179.374 176.870 -0.051 0.000 1.085 169 L CA 0.922 55.724 54.840 -0.063 0.000 0.755 169 L CB -0.385 41.630 42.059 -0.073 0.000 0.904 169 L HN 0.130 nan 8.230 nan 0.000 0.435 170 A N -0.331 122.485 122.820 -0.006 0.000 1.969 170 A HA -0.232 4.088 4.320 0.000 0.000 0.218 170 A C 2.278 179.873 177.584 0.018 0.000 1.169 170 A CA 1.700 53.749 52.037 0.021 0.000 0.635 170 A CB -0.391 18.648 19.000 0.065 0.000 0.810 170 A HN 0.463 nan 8.150 nan 0.000 0.445 171 E N -0.122 120.081 120.200 0.005 0.000 2.072 171 E HA -0.127 4.223 4.350 0.000 0.000 0.191 171 E C 1.817 178.414 176.600 -0.005 0.000 0.985 171 E CA 1.130 57.532 56.400 0.003 0.000 0.801 171 E CB -0.202 29.496 29.700 -0.004 0.000 0.750 171 E HN 0.666 nan 8.360 nan 0.000 0.452 172 I N 0.869 121.423 120.570 -0.027 0.000 2.226 172 I HA -0.242 3.928 4.170 0.000 0.000 0.245 172 I C 2.484 178.584 176.117 -0.028 0.000 1.100 172 I CA 1.082 62.358 61.300 -0.041 0.000 1.374 172 I CB -0.294 37.659 38.000 -0.078 0.000 1.057 172 I HN 0.162 nan 8.210 nan 0.000 0.413 173 A N 0.367 123.167 122.820 -0.033 0.000 2.067 173 A HA 0.099 4.419 4.320 0.000 0.000 0.219 173 A C 1.953 179.605 177.584 0.113 0.000 1.158 173 A CA 1.110 53.156 52.037 0.015 0.000 0.661 173 A CB -0.859 18.104 19.000 -0.063 0.000 0.801 173 A HN 0.629 nan 8.150 nan 0.000 0.452 174 G N -1.276 107.568 108.800 0.072 0.000 2.160 174 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 174 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 174 G C 0.254 175.217 174.900 0.105 0.000 1.022 174 G CA 0.759 45.906 45.100 0.077 0.000 0.741 174 G HN 1.863 nan 8.290 nan 0.000 0.508 175 V N -2.960 117.022 119.914 0.114 0.000 2.960 175 V HA 0.845 4.965 4.120 0.000 0.000 0.315 175 V C -0.053 176.109 176.094 0.114 0.000 1.087 175 V CA -0.971 61.406 62.300 0.128 0.000 0.982 175 V CB 2.220 34.112 31.823 0.115 0.000 1.039 175 V HN 0.247 nan 8.190 nan 0.000 0.437 176 D N 2.212 122.691 120.400 0.131 0.000 2.325 176 D HA 0.601 5.241 4.640 0.000 0.000 0.251 176 D C 1.084 177.487 176.300 0.172 0.000 1.196 176 D CA 0.512 54.588 54.000 0.127 0.000 0.866 176 D CB 1.802 42.670 40.800 0.113 0.000 1.101 176 D HN 0.917 nan 8.370 nan 0.000 0.476 177 A N 3.809 126.735 122.820 0.176 0.000 1.933 177 A HA -0.190 4.130 4.320 0.000 0.000 0.218 177 A C 1.954 179.673 177.584 0.224 0.000 1.175 177 A CA 1.410 53.592 52.037 0.241 0.000 0.628 177 A CB -0.487 18.683 19.000 0.284 0.000 0.814 177 A HN 0.672 nan 8.150 nan 0.000 0.444 178 E N -0.200 120.108 120.200 0.180 0.000 2.106 178 E HA -0.155 4.195 4.350 0.000 0.000 0.192 178 E C 1.983 178.630 176.600 0.079 0.000 0.984 178 E CA 1.520 57.999 56.400 0.132 0.000 0.806 178 E CB -0.146 29.622 29.700 0.114 0.000 0.750 178 E HN 0.742 nan 8.360 nan 0.000 0.458 179 E N -1.259 119.000 120.200 0.098 0.000 2.033 179 E HA -0.185 4.165 4.350 0.000 0.000 0.189 179 E C 1.991 178.629 176.600 0.063 0.000 0.979 179 E CA 0.708 57.154 56.400 0.076 0.000 0.802 179 E CB -0.334 29.425 29.700 0.098 0.000 0.763 179 E HN 0.385 nan 8.360 nan 0.000 0.449 180 Y N 0.870 121.166 120.300 -0.007 0.000 2.165 180 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 180 Y C 2.051 177.903 175.900 -0.081 0.000 1.155 180 Y CA 2.221 60.274 58.100 -0.078 0.000 1.164 180 Y CB -0.764 37.614 38.460 -0.138 0.000 0.978 180 Y HN 0.105 nan 8.280 nan 0.000 0.513 181 G N 0.312 109.027 108.800 -0.143 0.000 2.422 181 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 181 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 181 G C 1.555 176.285 174.900 -0.283 0.000 1.146 181 G CA 0.981 45.934 45.100 -0.245 0.000 0.769 181 G HN 0.451 nan 8.290 nan 0.000 0.547 182 L N 1.017 122.126 121.223 -0.190 0.000 2.083 182 L HA 0.046 4.386 4.340 0.000 0.000 0.209 182 L C 2.275 178.992 176.870 -0.255 0.000 1.083 182 L CA 1.866 56.601 54.840 -0.175 0.000 0.752 182 L CB -0.873 41.129 42.059 -0.095 0.000 0.899 182 L HN 0.282 nan 8.230 nan 0.000 0.433 183 N N -1.224 117.283 118.700 -0.321 0.000 2.106 183 N HA -0.217 4.523 4.740 0.000 0.000 0.188 183 N C 1.913 176.923 175.510 -0.833 0.000 1.029 183 N CA 1.509 54.286 53.050 -0.454 0.000 0.848 183 N CB -0.229 38.061 38.487 -0.329 0.000 1.007 183 N HN 0.386 nan 8.380 nan 0.000 0.423 184 M N 0.939 119.956 119.600 -0.971 0.000 2.086 184 M HA -0.159 4.321 4.480 0.000 0.000 0.261 184 M C 1.791 177.789 176.300 -0.503 0.000 1.067 184 M CA 1.526 56.270 55.300 -0.928 0.000 1.116 184 M CB -0.097 32.085 32.600 -0.696 0.000 1.348 184 M HN 0.182 nan 8.290 nan 0.000 0.407 185 L N -0.019 120.982 121.223 -0.369 0.000 2.046 185 L HA -0.248 4.092 4.340 0.000 0.000 0.208 185 L C 2.437 179.184 176.870 -0.205 0.000 1.077 185 L CA 1.404 56.106 54.840 -0.229 0.000 0.747 185 L CB -0.632 41.314 42.059 -0.187 0.000 0.896 185 L HN 0.311 nan 8.230 nan 0.000 0.432 186 K N -0.025 120.229 120.400 -0.244 0.000 2.057 186 K HA -0.161 4.159 4.320 0.000 0.000 0.207 186 K C 2.237 178.732 176.600 -0.176 0.000 1.049 186 K CA 1.303 57.478 56.287 -0.187 0.000 0.931 186 K CB -0.254 32.137 32.500 -0.181 0.000 0.714 186 K HN 0.289 nan 8.250 nan 0.000 0.440 187 A N 0.962 123.624 122.820 -0.263 0.000 1.948 187 A HA -0.145 4.175 4.320 0.000 0.000 0.220 187 A C 2.296 179.832 177.584 -0.081 0.000 1.177 187 A CA 2.063 53.997 52.037 -0.172 0.000 0.636 187 A CB -1.026 17.836 19.000 -0.230 0.000 0.815 187 A HN 0.459 nan 8.150 nan 0.000 0.449 188 G N -1.530 107.216 108.800 -0.090 0.000 2.650 188 G HA2 0.237 4.197 3.960 0.000 0.000 0.214 188 G HA3 0.237 4.197 3.960 0.000 0.000 0.214 188 G C 1.219 176.097 174.900 -0.036 0.000 1.136 188 G CA 0.883 45.959 45.100 -0.041 0.000 0.789 188 G HN 0.814 nan 8.290 nan 0.000 0.536 189 A N -0.100 122.687 122.820 -0.054 0.000 2.275 189 A HA 0.246 4.566 4.320 0.000 0.000 0.212 189 A C 0.643 178.208 177.584 -0.032 0.000 1.201 189 A CA -0.059 51.952 52.037 -0.042 0.000 0.843 189 A CB 0.090 19.056 19.000 -0.055 0.000 0.873 189 A HN 0.170 nan 8.150 nan 0.000 0.492 190 D N 0.719 121.102 120.400 -0.029 0.000 2.393 190 D HA 0.335 4.975 4.640 0.000 0.000 0.232 190 D C 0.505 176.801 176.300 -0.007 0.000 1.192 190 D CA -0.001 53.988 54.000 -0.018 0.000 0.882 190 D CB 0.452 41.243 40.800 -0.015 0.000 1.038 190 D HN 0.313 nan 8.370 nan 0.000 0.499 191 L N 2.437 123.656 121.223 -0.006 0.000 2.640 191 L HA 0.028 4.368 4.340 0.000 0.000 0.230 191 L C 2.272 179.142 176.870 0.000 0.000 1.123 191 L CA -0.109 54.731 54.840 -0.001 0.000 0.900 191 L CB 0.003 42.061 42.059 -0.002 0.000 1.146 191 L HN 0.258 nan 8.230 nan 0.000 0.484 192 S N 0.403 116.103 115.700 -0.000 0.000 2.383 192 S HA -0.184 4.286 4.470 0.000 0.000 0.229 192 S C 1.649 176.250 174.600 0.003 0.000 1.030 192 S CA 0.975 59.175 58.200 0.000 0.000 1.002 192 S CB -0.224 62.976 63.200 0.000 0.000 0.829 192 S HN 0.462 nan 8.310 nan 0.000 0.467 193 K N 0.960 121.363 120.400 0.005 0.000 2.387 193 K HA 0.252 4.572 4.320 0.000 0.000 0.198 193 K C -0.295 176.309 176.600 0.007 0.000 1.022 193 K CA -0.010 56.281 56.287 0.007 0.000 1.128 193 K CB 0.293 32.799 32.500 0.009 0.000 0.853 193 K HN 0.329 nan 8.250 nan 0.000 0.523 194 K N 2.143 122.547 120.400 0.007 0.000 2.201 194 K HA 0.086 4.406 4.320 0.000 0.000 0.278 194 K C 0.290 176.893 176.600 0.005 0.000 1.027 194 K CA -0.315 55.977 56.287 0.008 0.000 0.909 194 K CB 1.246 33.752 32.500 0.010 0.000 1.062 194 K HN 0.061 nan 8.250 nan 0.000 0.465 195 T N -1.646 112.911 114.554 0.005 0.000 2.828 195 T HA 0.040 4.390 4.350 0.000 0.000 0.290 195 T C 1.586 176.286 174.700 -0.000 0.000 1.019 195 T CA -0.729 61.371 62.100 0.001 0.000 1.031 195 T CB 0.901 69.769 68.868 0.000 0.000 1.001 195 T HN 0.347 nan 8.240 nan 0.000 0.531 196 V N -0.926 118.984 119.914 -0.007 0.000 2.594 196 V HA -0.057 4.063 4.120 0.000 0.000 0.253 196 V C 2.278 178.365 176.094 -0.012 0.000 1.069 196 V CA 1.545 63.837 62.300 -0.012 0.000 1.082 196 V CB -1.363 30.444 31.823 -0.025 0.000 0.680 196 V HN 0.854 nan 8.190 nan 0.000 0.469 197 E N 1.026 121.220 120.200 -0.010 0.000 2.077 197 E HA -0.175 4.175 4.350 0.000 0.000 0.193 197 E C 2.234 178.842 176.600 0.014 0.000 0.989 197 E CA 1.905 58.302 56.400 -0.005 0.000 0.800 197 E CB -0.330 29.368 29.700 -0.003 0.000 0.746 197 E HN 0.787 nan 8.360 nan 0.000 0.452 198 E N 0.108 120.318 120.200 0.015 0.000 2.072 198 E HA -0.140 4.210 4.350 0.000 0.000 0.191 198 E C 2.081 178.701 176.600 0.034 0.000 0.985 198 E CA 0.734 57.149 56.400 0.025 0.000 0.801 198 E CB -0.090 29.622 29.700 0.020 0.000 0.750 198 E HN 0.217 nan 8.360 nan 0.000 0.452 199 L N 0.832 122.072 121.223 0.028 0.000 2.046 199 L HA -0.155 4.185 4.340 0.000 0.000 0.208 199 L C 2.532 179.441 176.870 0.065 0.000 1.077 199 L CA 1.026 55.888 54.840 0.036 0.000 0.747 199 L CB -0.525 41.548 42.059 0.023 0.000 0.896 199 L HN 0.289 nan 8.230 nan 0.000 0.432 200 I N -3.718 116.894 120.570 0.069 0.000 3.684 200 I HA 0.002 4.172 4.170 0.000 0.000 0.304 200 I C 1.943 178.178 176.117 0.196 0.000 1.278 200 I CA 0.800 62.192 61.300 0.153 0.000 1.272 200 I CB -0.019 38.022 38.000 0.069 0.000 1.029 200 I HN 0.155 nan 8.210 nan 0.000 0.458 201 S N 0.155 115.923 115.700 0.113 0.000 2.575 201 S HA 0.268 4.738 4.470 0.000 0.000 0.230 201 S C 1.631 176.274 174.600 0.071 0.000 1.062 201 S CA -0.277 57.982 58.200 0.099 0.000 0.913 201 S CB -0.498 62.745 63.200 0.073 0.000 0.837 201 S HN 0.439 nan 8.310 nan 0.000 0.487 202 L N 1.260 122.521 121.223 0.063 0.000 2.265 202 L HA 0.061 4.401 4.340 0.000 0.000 0.215 202 L C 0.851 177.757 176.870 0.061 0.000 1.117 202 L CA 1.487 56.360 54.840 0.055 0.000 0.782 202 L CB -0.171 41.917 42.059 0.048 0.000 0.914 202 L HN 0.355 nan 8.230 nan 0.000 0.441 203 D N -0.231 120.203 120.400 0.057 0.000 2.997 203 D HA 0.268 4.908 4.640 0.000 0.000 0.362 203 D C -0.394 175.917 176.300 0.018 0.000 1.298 203 D CA -0.098 53.929 54.000 0.046 0.000 0.756 203 D CB 0.493 41.323 40.800 0.050 0.000 1.216 203 D HN 0.037 nan 8.370 nan 0.000 0.496 204 A N 1.151 123.976 122.820 0.008 0.000 2.301 204 A HA 0.745 5.065 4.320 0.000 0.000 0.312 204 A C -0.071 177.447 177.584 -0.110 0.000 1.182 204 A CA -0.410 51.607 52.037 -0.034 0.000 0.826 204 A CB 0.891 19.903 19.000 0.021 0.000 1.134 204 A HN 0.166 nan 8.150 nan 0.000 0.501 205 K N 1.711 122.017 120.400 -0.157 0.000 2.422 205 K HA 0.407 4.727 4.320 0.000 0.000 0.251 205 K C -0.970 175.401 176.600 -0.382 0.000 0.933 205 K CA -0.516 55.581 56.287 -0.317 0.000 0.798 205 K CB 2.590 34.837 32.500 -0.423 0.000 1.238 205 K HN 0.817 nan 8.250 nan 0.000 0.428 206 E N 1.767 121.687 120.200 -0.467 0.000 2.277 206 E HA 0.433 4.783 4.350 0.000 0.000 0.274 206 E C -0.993 175.212 176.600 -0.658 0.000 1.022 206 E CA -0.421 55.765 56.400 -0.357 0.000 0.853 206 E CB 0.942 30.531 29.700 -0.185 0.000 1.086 206 E HN 0.242 nan 8.360 nan 0.000 0.397 207 F N -0.391 119.528 119.950 -0.052 0.000 2.626 207 F HA 0.309 4.836 4.527 0.000 0.000 0.311 207 F C -0.052 175.738 175.800 -0.017 0.000 1.088 207 F CA -0.824 57.157 58.000 -0.032 0.000 0.949 207 F CB 2.227 41.203 39.000 -0.039 0.000 1.322 207 F HN 0.130 nan 8.300 nan 0.000 0.461 208 T N 3.487 118.158 114.554 0.195 0.000 2.770 208 T HA 0.592 4.942 4.350 0.000 0.000 0.283 208 T C -0.670 174.094 174.700 0.107 0.000 0.988 208 T CA -0.492 61.680 62.100 0.119 0.000 0.957 208 T CB 0.480 69.394 68.868 0.076 0.000 0.930 208 T HN 0.305 nan 8.240 nan 0.000 0.443 209 L N 3.815 125.079 121.223 0.069 0.000 2.295 209 L HA 0.528 4.868 4.340 0.000 0.000 0.281 209 L C 1.335 178.214 176.870 0.016 0.000 1.018 209 L CA -0.603 54.253 54.840 0.026 0.000 0.841 209 L CB 0.560 42.614 42.059 -0.008 0.000 1.218 209 L HN 0.968 nan 8.230 nan 0.000 0.424 210 G N 3.224 112.031 108.800 0.013 0.000 2.602 210 G HA2 -0.411 3.549 3.960 0.000 0.000 0.310 210 G HA3 -0.411 3.549 3.960 0.000 0.000 0.310 210 G C 0.726 175.637 174.900 0.018 0.000 1.183 210 G CA 0.719 45.825 45.100 0.010 0.000 0.979 210 G HN 0.774 nan 8.290 nan 0.000 0.545 211 S N 0.630 116.339 115.700 0.015 0.000 2.568 211 S HA 0.445 4.915 4.470 0.000 0.000 0.232 211 S C 0.512 175.126 174.600 0.023 0.000 0.975 211 S CA 0.567 58.778 58.200 0.018 0.000 0.949 211 S CB 0.371 63.579 63.200 0.014 0.000 0.829 211 S HN 0.578 nan 8.310 nan 0.000 0.479 212 K N 2.008 122.423 120.400 0.025 0.000 2.138 212 K HA 0.395 4.715 4.320 0.000 0.000 0.263 212 K C -0.694 175.932 176.600 0.043 0.000 0.965 212 K CA -0.345 55.960 56.287 0.030 0.000 0.868 212 K CB 1.692 34.207 32.500 0.024 0.000 1.083 212 K HN 0.206 nan 8.250 nan 0.000 0.443 213 K N 2.133 122.561 120.400 0.046 0.000 2.234 213 K HA 0.354 4.674 4.320 0.000 0.000 0.277 213 K C -0.990 175.646 176.600 0.061 0.000 1.038 213 K CA -0.515 55.804 56.287 0.054 0.000 0.888 213 K CB 0.887 33.415 32.500 0.046 0.000 1.091 213 K HN 0.244 nan 8.250 nan 0.000 0.467 214 V N 3.206 123.166 119.914 0.077 0.000 2.789 214 V HA 0.340 4.460 4.120 0.000 0.000 0.311 214 V C -0.944 175.178 176.094 0.047 0.000 1.073 214 V CA -0.911 61.431 62.300 0.068 0.000 0.921 214 V CB 1.924 33.790 31.823 0.073 0.000 1.009 214 V HN 0.831 nan 8.190 nan 0.000 0.426 215 E N 3.013 123.160 120.200 -0.088 0.000 2.210 215 E HA 0.680 5.030 4.350 0.000 0.000 0.266 215 E C -1.598 174.713 176.600 -0.481 0.000 0.883 215 E CA -0.578 55.653 56.400 -0.282 0.000 0.761 215 E CB 1.746 31.185 29.700 -0.436 0.000 1.156 215 E HN 0.644 nan 8.360 nan 0.000 0.412 216 I N 3.501 123.927 120.570 -0.239 0.000 2.410 216 I HA 0.528 4.698 4.170 0.000 0.000 0.286 216 I C -0.400 175.609 176.117 -0.181 0.000 1.009 216 I CA -0.719 60.465 61.300 -0.194 0.000 1.111 216 I CB 1.730 39.737 38.000 0.012 0.000 1.262 216 I HN 0.498 nan 8.210 nan 0.000 0.443 217 A N 5.968 128.666 122.820 -0.204 0.000 2.340 217 A HA 0.739 5.059 4.320 0.000 0.000 0.331 217 A C -0.797 176.806 177.584 0.031 0.000 1.140 217 A CA -0.502 51.516 52.037 -0.031 0.000 0.801 217 A CB 1.768 20.851 19.000 0.138 0.000 1.234 217 A HN 0.721 nan 8.150 nan 0.000 0.469 218 Q N 0.460 120.282 119.800 0.037 0.000 2.377 218 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 218 Q C -1.285 174.738 176.000 0.039 0.000 1.077 218 Q CA -0.752 55.071 55.803 0.033 0.000 0.820 218 Q CB 2.201 30.953 28.738 0.023 0.000 1.347 218 Q HN 1.009 nan 8.270 nan 0.000 0.444 219 V N 0.497 120.429 119.914 0.029 0.000 2.823 219 V HA 0.673 4.793 4.120 0.000 0.000 0.312 219 V C -1.099 174.999 176.094 0.006 0.000 1.072 219 V CA -1.015 61.298 62.300 0.022 0.000 0.937 219 V CB 2.043 33.881 31.823 0.024 0.000 1.013 219 V HN 0.733 nan 8.190 nan 0.000 0.430 220 N N 1.724 120.424 118.700 0.001 0.000 2.438 220 N HA 0.751 5.491 4.740 0.000 0.000 0.282 220 N C -0.363 175.137 175.510 -0.017 0.000 1.037 220 N CA -0.035 53.007 53.050 -0.013 0.000 0.942 220 N CB 1.750 40.226 38.487 -0.019 0.000 1.136 220 N HN 1.038 nan 8.380 nan 0.000 0.481 221 T N -0.700 113.841 114.554 -0.022 0.000 2.864 221 T HA 0.425 4.775 4.350 0.000 0.000 0.299 221 T C 0.378 175.061 174.700 -0.028 0.000 1.166 221 T CA -0.666 61.421 62.100 -0.022 0.000 1.007 221 T CB 0.792 69.650 68.868 -0.017 0.000 1.219 221 T HN 0.165 nan 8.240 nan 0.000 0.506 222 V N -0.466 119.431 119.914 -0.028 0.000 3.528 222 V HA 0.552 4.672 4.120 0.000 0.000 0.294 222 V C -0.014 176.067 176.094 -0.022 0.000 1.404 222 V CA 0.101 62.385 62.300 -0.028 0.000 1.065 222 V CB 0.281 32.084 31.823 -0.032 0.000 0.904 222 V HN 0.703 nan 8.190 nan 0.000 0.435 223 D N -0.237 120.152 120.400 -0.019 0.000 2.319 223 D HA 0.391 5.031 4.640 0.000 0.000 0.237 223 D C 0.778 177.069 176.300 -0.015 0.000 1.353 223 D CA -0.385 53.605 54.000 -0.016 0.000 0.992 223 D CB 1.135 41.926 40.800 -0.015 0.000 1.368 223 D HN 0.098 nan 8.370 nan 0.000 0.564 224 I N 1.452 122.012 120.570 -0.016 0.000 2.194 224 I HA -0.223 3.947 4.170 0.000 0.000 0.246 224 I C 2.110 178.219 176.117 -0.013 0.000 1.093 224 I CA 0.907 62.197 61.300 -0.016 0.000 1.355 224 I CB 0.182 38.170 38.000 -0.019 0.000 1.046 224 I HN 0.407 nan 8.210 nan 0.000 0.413 225 E N 0.342 120.535 120.200 -0.013 0.000 2.265 225 E HA -0.250 4.100 4.350 0.000 0.000 0.196 225 E C 1.516 178.110 176.600 -0.010 0.000 0.996 225 E CA 1.134 57.528 56.400 -0.011 0.000 0.832 225 E CB -0.206 29.488 29.700 -0.010 0.000 0.756 225 E HN 0.472 nan 8.360 nan 0.000 0.491 226 D N -0.372 120.022 120.400 -0.010 0.000 2.144 226 D HA -0.126 4.514 4.640 0.000 0.000 0.200 226 D C 1.916 178.211 176.300 -0.008 0.000 0.978 226 D CA 0.928 54.923 54.000 -0.009 0.000 0.833 226 D CB 0.273 41.068 40.800 -0.009 0.000 0.961 226 D HN 0.106 nan 8.370 nan 0.000 0.470 227 V N -0.442 119.467 119.914 -0.008 0.000 2.725 227 V HA 0.012 4.132 4.120 0.000 0.000 0.247 227 V C 1.978 178.067 176.094 -0.007 0.000 1.058 227 V CA 1.193 63.489 62.300 -0.006 0.000 1.080 227 V CB -0.308 31.513 31.823 -0.003 0.000 0.713 227 V HN 0.043 nan 8.190 nan 0.000 0.465 228 K N 1.230 121.625 120.400 -0.008 0.000 2.152 228 K HA -0.225 4.095 4.320 0.000 0.000 0.206 228 K C 2.081 178.675 176.600 -0.009 0.000 1.048 228 K CA 2.003 58.285 56.287 -0.009 0.000 0.933 228 K CB -0.180 32.314 32.500 -0.010 0.000 0.721 228 K HN 0.782 nan 8.250 nan 0.000 0.447 229 K N -0.128 120.266 120.400 -0.009 0.000 2.504 229 K HA -0.073 4.247 4.320 0.000 0.000 0.195 229 K C 1.028 177.623 176.600 -0.010 0.000 1.036 229 K CA 0.756 57.038 56.287 -0.009 0.000 0.984 229 K CB 0.131 32.627 32.500 -0.008 0.000 0.788 229 K HN 0.027 nan 8.250 nan 0.000 0.488 230 R N 0.995 121.489 120.500 -0.010 0.000 2.427 230 R HA 0.051 4.391 4.340 0.000 0.000 0.262 230 R C 1.520 177.811 176.300 -0.016 0.000 0.943 230 R CA -0.013 56.080 56.100 -0.012 0.000 1.081 230 R CB 0.139 30.432 30.300 -0.012 0.000 1.166 230 R HN 0.418 nan 8.270 nan 0.000 0.534 231 Q N 1.360 121.151 119.800 -0.015 0.000 2.077 231 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 231 Q C 1.916 177.902 176.000 -0.023 0.000 0.989 231 Q CA 2.234 58.027 55.803 -0.017 0.000 0.853 231 Q CB -0.034 28.696 28.738 -0.013 0.000 0.907 231 Q HN 0.385 nan 8.270 nan 0.000 0.418 232 A N 0.418 123.226 122.820 -0.020 0.000 1.908 232 A HA -0.245 4.075 4.320 0.000 0.000 0.218 232 A C 1.795 179.362 177.584 -0.029 0.000 1.181 232 A CA 1.909 53.932 52.037 -0.022 0.000 0.627 232 A CB -0.561 18.429 19.000 -0.017 0.000 0.818 232 A HN 0.473 nan 8.150 nan 0.000 0.445 233 E N 0.007 120.190 120.200 -0.028 0.000 2.106 233 E HA -0.054 4.296 4.350 0.000 0.000 0.192 233 E C 1.896 178.469 176.600 -0.046 0.000 0.984 233 E CA 0.809 57.190 56.400 -0.032 0.000 0.806 233 E CB -0.347 29.338 29.700 -0.025 0.000 0.750 233 E HN 0.630 nan 8.360 nan 0.000 0.458 234 L N 0.700 121.895 121.223 -0.047 0.000 2.046 234 L HA -0.182 4.158 4.340 0.000 0.000 0.208 234 L C 2.228 179.039 176.870 -0.099 0.000 1.077 234 L CA 1.303 56.103 54.840 -0.067 0.000 0.747 234 L CB -0.306 41.724 42.059 -0.048 0.000 0.896 234 L HN 0.159 nan 8.230 nan 0.000 0.432 235 E N -0.026 120.130 120.200 -0.074 0.000 2.106 235 E HA -0.207 4.143 4.350 0.000 0.000 0.192 235 E C 2.295 178.843 176.600 -0.087 0.000 0.984 235 E CA 1.007 57.359 56.400 -0.080 0.000 0.806 235 E CB -0.119 29.553 29.700 -0.048 0.000 0.750 235 E HN 0.507 nan 8.360 nan 0.000 0.458 236 A N 1.081 123.859 122.820 -0.070 0.000 1.865 236 A HA -0.173 4.147 4.320 0.000 0.000 0.217 236 A C 2.446 179.979 177.584 -0.085 0.000 1.191 236 A CA 1.520 53.519 52.037 -0.063 0.000 0.623 236 A CB -0.922 18.050 19.000 -0.046 0.000 0.826 236 A HN 0.217 nan 8.150 nan 0.000 0.444 237 V N -0.025 119.827 119.914 -0.102 0.000 2.427 237 V HA -0.184 3.936 4.120 0.000 0.000 0.248 237 V C 2.289 178.258 176.094 -0.208 0.000 1.051 237 V CA 1.995 64.222 62.300 -0.122 0.000 1.048 237 V CB -0.405 31.358 31.823 -0.099 0.000 0.666 237 V HN 0.561 nan 8.190 nan 0.000 0.456 238 I N -0.206 120.180 120.570 -0.307 0.000 2.202 238 I HA -0.188 3.982 4.170 0.000 0.000 0.242 238 I C 2.533 178.469 176.117 -0.303 0.000 1.091 238 I CA 1.813 62.791 61.300 -0.537 0.000 1.368 238 I CB -0.449 37.177 38.000 -0.623 0.000 1.058 238 I HN 0.263 nan 8.210 nan 0.000 0.410 239 S N 0.345 115.943 115.700 -0.169 0.000 2.419 239 S HA -0.213 4.257 4.470 0.000 0.000 0.233 239 S C 1.946 176.511 174.600 -0.058 0.000 1.016 239 S CA 1.195 59.344 58.200 -0.084 0.000 0.974 239 S CB -0.236 62.931 63.200 -0.056 0.000 0.786 239 S HN 0.367 nan 8.310 nan 0.000 0.492 240 K N 1.246 121.604 120.400 -0.071 0.000 2.025 240 K HA -0.048 4.272 4.320 0.000 0.000 0.207 240 K C 1.944 178.529 176.600 -0.026 0.000 1.049 240 K CA 1.147 57.408 56.287 -0.042 0.000 0.933 240 K CB -0.218 32.255 32.500 -0.044 0.000 0.714 240 K HN 0.173 nan 8.250 nan 0.000 0.438 241 V N 1.025 120.913 119.914 -0.044 0.000 2.287 241 V HA -0.247 3.873 4.120 0.000 0.000 0.248 241 V C 2.375 178.508 176.094 0.066 0.000 1.053 241 V CA 1.595 63.906 62.300 0.018 0.000 1.027 241 V CB -0.277 31.567 31.823 0.037 0.000 0.646 241 V HN 0.161 nan 8.190 nan 0.000 0.447 242 V N 0.292 120.239 119.914 0.054 0.000 2.282 242 V HA -0.316 3.804 4.120 0.000 0.000 0.249 242 V C 2.687 178.813 176.094 0.054 0.000 1.057 242 V CA 2.264 64.615 62.300 0.084 0.000 1.032 242 V CB -1.165 30.699 31.823 0.069 0.000 0.645 242 V HN 0.581 nan 8.190 nan 0.000 0.447 243 A N -0.582 122.255 122.820 0.028 0.000 1.873 243 A HA -0.232 4.088 4.320 0.000 0.000 0.215 243 A C 2.187 179.786 177.584 0.025 0.000 1.186 243 A CA 1.860 53.910 52.037 0.022 0.000 0.616 243 A CB -0.498 18.508 19.000 0.009 0.000 0.823 243 A HN 0.611 nan 8.150 nan 0.000 0.442 244 E N -0.283 119.931 120.200 0.025 0.000 2.077 244 E HA -0.138 4.213 4.350 0.000 0.000 0.193 244 E C 1.510 178.129 176.600 0.031 0.000 0.989 244 E CA 1.241 57.656 56.400 0.024 0.000 0.800 244 E CB -0.088 29.625 29.700 0.022 0.000 0.746 244 E HN 0.529 nan 8.360 nan 0.000 0.452 245 K N 0.497 120.924 120.400 0.045 0.000 2.404 245 K HA 0.079 4.399 4.320 0.000 0.000 0.194 245 K C -0.226 176.402 176.600 0.047 0.000 1.023 245 K CA -0.056 56.260 56.287 0.048 0.000 1.094 245 K CB 0.317 32.857 32.500 0.067 0.000 0.841 245 K HN 0.046 nan 8.250 nan 0.000 0.523 246 N N 1.626 120.352 118.700 0.044 0.000 2.714 246 N HA -0.198 4.542 4.740 0.000 0.000 0.252 246 N C -0.622 174.919 175.510 0.050 0.000 1.014 246 N CA 0.835 53.910 53.050 0.041 0.000 0.735 246 N CB -1.679 36.826 38.487 0.031 0.000 0.924 246 N HN 0.283 nan 8.380 nan 0.000 0.540 247 L N 0.178 121.442 121.223 0.069 0.000 2.417 247 L HA 0.142 4.482 4.340 0.000 0.000 0.268 247 L C 1.630 178.543 176.870 0.071 0.000 1.158 247 L CA -0.255 54.633 54.840 0.081 0.000 0.819 247 L CB 0.526 42.661 42.059 0.127 0.000 1.112 247 L HN 0.020 nan 8.230 nan 0.000 0.458 248 D N 1.539 121.977 120.400 0.063 0.000 2.289 248 D HA 0.093 4.733 4.640 0.000 0.000 0.207 248 D C -0.052 176.289 176.300 0.068 0.000 0.966 248 D CA 1.036 55.070 54.000 0.055 0.000 0.868 248 D CB 0.724 41.550 40.800 0.042 0.000 0.943 248 D HN 0.136 nan 8.370 nan 0.000 0.514 249 L N -0.177 121.098 121.223 0.086 0.000 2.565 249 L HA 0.366 4.706 4.340 0.000 0.000 0.261 249 L C -2.163 174.796 176.870 0.148 0.000 0.932 249 L CA -0.799 54.104 54.840 0.105 0.000 0.878 249 L CB 2.143 44.244 42.059 0.070 0.000 1.333 249 L HN -0.279 nan 8.230 nan 0.000 0.409 250 F N 5.882 125.856 119.950 0.040 0.000 2.449 250 F HA 0.729 5.256 4.527 0.000 0.000 0.342 250 F C -1.475 174.349 175.800 0.040 0.000 1.127 250 F CA -0.787 57.239 58.000 0.043 0.000 0.975 250 F CB 1.640 40.659 39.000 0.032 0.000 1.146 250 F HN 0.481 nan 8.300 nan 0.000 0.444 251 L N 7.868 129.127 121.223 0.060 0.000 2.319 251 L HA 0.567 4.907 4.340 0.000 0.000 0.281 251 L C -1.812 175.126 176.870 0.114 0.000 1.005 251 L CA -0.740 54.171 54.840 0.119 0.000 0.828 251 L CB 1.264 43.346 42.059 0.039 0.000 1.227 251 L HN 0.623 nan 8.230 nan 0.000 0.415 252 L N 6.502 127.876 121.223 0.251 0.000 2.264 252 L HA 0.580 4.920 4.340 0.000 0.000 0.289 252 L C -0.968 175.947 176.870 0.075 0.000 1.044 252 L CA -0.042 54.925 54.840 0.211 0.000 0.807 252 L CB 1.468 43.673 42.059 0.245 0.000 1.192 252 L HN 0.417 nan 8.230 nan 0.000 0.425 253 V N 7.360 127.296 119.914 0.037 0.000 2.328 253 V HA 0.391 4.511 4.120 0.000 0.000 0.278 253 V C 0.132 176.222 176.094 -0.006 0.000 1.021 253 V CA -0.321 61.971 62.300 -0.014 0.000 0.838 253 V CB 1.134 32.937 31.823 -0.034 0.000 0.999 253 V HN 0.588 nan 8.190 nan 0.000 0.447 254 I N 4.460 125.020 120.570 -0.017 0.000 2.337 254 I HA 0.310 4.480 4.170 0.000 0.000 0.285 254 I C 0.299 176.401 176.117 -0.026 0.000 1.041 254 I CA 0.088 61.381 61.300 -0.011 0.000 1.199 254 I CB 1.200 39.195 38.000 -0.008 0.000 1.370 254 I HN 0.480 nan 8.210 nan 0.000 0.470 255 T N 4.025 118.566 114.554 -0.022 0.000 2.767 255 T HA 0.121 4.471 4.350 0.000 0.000 0.284 255 T C -0.161 174.524 174.700 -0.026 0.000 0.973 255 T CA -0.411 61.672 62.100 -0.028 0.000 0.996 255 T CB 1.067 69.921 68.868 -0.024 0.000 0.927 255 T HN 0.396 nan 8.240 nan 0.000 0.456 256 D N 3.367 123.751 120.400 -0.028 0.000 2.352 256 D HA 0.084 4.724 4.640 0.000 0.000 0.245 256 D C 1.420 177.703 176.300 -0.027 0.000 1.224 256 D CA -0.620 53.364 54.000 -0.026 0.000 0.879 256 D CB 0.512 41.297 40.800 -0.025 0.000 1.057 256 D HN 0.631 nan 8.370 nan 0.000 0.491 257 I N 0.936 121.488 120.570 -0.030 0.000 3.111 257 I HA -0.077 4.093 4.170 0.000 0.000 0.272 257 I C 1.238 177.334 176.117 -0.034 0.000 1.268 257 I CA 0.329 61.608 61.300 -0.035 0.000 1.467 257 I CB -0.013 37.960 38.000 -0.045 0.000 1.087 257 I HN 0.235 nan 8.210 nan 0.000 0.467 258 L N 0.392 121.597 121.223 -0.030 0.000 2.298 258 L HA 0.184 4.524 4.340 0.000 0.000 0.209 258 L C 2.080 178.940 176.870 -0.017 0.000 1.084 258 L CA 0.450 55.275 54.840 -0.024 0.000 0.816 258 L CB -0.378 41.666 42.059 -0.024 0.000 0.967 258 L HN 0.150 nan 8.230 nan 0.000 0.460 259 E N -0.254 119.935 120.200 -0.017 0.000 2.481 259 E HA 0.032 4.382 4.350 0.000 0.000 0.198 259 E C -0.229 176.363 176.600 -0.013 0.000 1.027 259 E CA -0.108 56.284 56.400 -0.013 0.000 0.900 259 E CB 0.214 29.905 29.700 -0.015 0.000 0.993 259 E HN 0.255 nan 8.360 nan 0.000 0.482 260 N N 2.241 120.932 118.700 -0.015 0.000 2.721 260 N HA -0.139 4.601 4.740 0.000 0.000 0.249 260 N C -1.382 174.117 175.510 -0.018 0.000 1.072 260 N CA 1.015 54.057 53.050 -0.013 0.000 0.710 260 N CB -0.539 37.945 38.487 -0.005 0.000 0.993 260 N HN 0.148 nan 8.380 nan 0.000 0.547 261 D N -1.081 119.304 120.400 -0.026 0.000 2.527 261 D HA 0.588 5.228 4.640 0.000 0.000 0.233 261 D C -0.334 175.938 176.300 -0.048 0.000 1.063 261 D CA -0.204 53.774 54.000 -0.036 0.000 0.880 261 D CB 1.574 42.355 40.800 -0.032 0.000 1.457 261 D HN -0.043 nan 8.370 nan 0.000 0.475 262 S N 0.311 115.968 115.700 -0.072 0.000 2.542 262 S HA 0.491 4.961 4.470 0.000 0.000 0.293 262 S C -0.607 173.936 174.600 -0.095 0.000 1.089 262 S CA -0.755 57.396 58.200 -0.082 0.000 0.961 262 S CB 1.589 64.726 63.200 -0.104 0.000 1.062 262 S HN 0.288 nan 8.310 nan 0.000 0.483 263 L N 2.754 123.934 121.223 -0.073 0.000 2.275 263 L HA 0.644 4.984 4.340 0.000 0.000 0.288 263 L C 0.010 176.835 176.870 -0.074 0.000 1.046 263 L CA -0.556 54.243 54.840 -0.068 0.000 0.805 263 L CB 0.974 43.009 42.059 -0.040 0.000 1.193 263 L HN 0.842 nan 8.230 nan 0.000 0.426 264 A N 5.397 128.159 122.820 -0.097 0.000 2.331 264 A HA 0.518 4.838 4.320 0.000 0.000 0.283 264 A C -0.898 176.673 177.584 -0.022 0.000 1.142 264 A CA -0.479 51.511 52.037 -0.079 0.000 0.812 264 A CB 1.022 19.942 19.000 -0.132 0.000 1.074 264 A HN 0.597 nan 8.150 nan 0.000 0.497 265 L N 2.693 123.927 121.223 0.018 0.000 2.343 265 L HA 0.752 5.092 4.340 0.000 0.000 0.278 265 L C -0.122 176.796 176.870 0.081 0.000 0.996 265 L CA -0.124 54.739 54.840 0.038 0.000 0.831 265 L CB 1.293 43.373 42.059 0.034 0.000 1.232 265 L HN 0.803 nan 8.230 nan 0.000 0.413 266 A N 6.416 129.278 122.820 0.070 0.000 2.318 266 A HA 0.870 5.190 4.320 0.000 0.000 0.317 266 A C -1.100 176.535 177.584 0.086 0.000 1.159 266 A CA -0.496 51.600 52.037 0.098 0.000 0.799 266 A CB 0.781 19.829 19.000 0.081 0.000 1.194 266 A HN 0.553 nan 8.150 nan 0.000 0.479 267 I N 1.470 122.109 120.570 0.115 0.000 2.582 267 I HA 0.803 4.973 4.170 0.000 0.000 0.292 267 I C 0.439 176.614 176.117 0.096 0.000 1.066 267 I CA 0.224 61.570 61.300 0.077 0.000 1.053 267 I CB 1.221 39.244 38.000 0.038 0.000 1.241 267 I HN 1.221 nan 8.210 nan 0.000 0.421 268 G N 4.631 113.471 108.800 0.066 0.000 2.357 268 G HA2 -0.112 3.848 3.960 0.000 0.000 0.643 268 G HA3 -0.112 3.848 3.960 0.000 0.000 0.643 268 G C 0.027 174.957 174.900 0.051 0.000 1.358 268 G CA -0.551 44.589 45.100 0.066 0.000 0.986 268 G HN 0.627 nan 8.290 nan 0.000 0.620 269 N N -0.249 118.477 118.700 0.044 0.000 2.272 269 N HA -0.080 4.660 4.740 0.000 0.000 0.185 269 N C 1.023 176.553 175.510 0.033 0.000 1.014 269 N CA 1.220 54.290 53.050 0.034 0.000 0.870 269 N CB 0.109 38.614 38.487 0.029 0.000 0.975 269 N HN 0.454 nan 8.380 nan 0.000 0.433 270 E N 0.179 120.402 120.200 0.040 0.000 2.437 270 E HA 0.166 4.516 4.350 0.000 0.000 0.195 270 E C 1.069 177.694 176.600 0.042 0.000 1.029 270 E CA -0.190 56.231 56.400 0.035 0.000 0.948 270 E CB 0.338 30.056 29.700 0.031 0.000 1.082 270 E HN 0.301 nan 8.360 nan 0.000 0.456 271 A N 1.463 124.312 122.820 0.049 0.000 1.917 271 A HA -0.196 4.124 4.320 0.000 0.000 0.219 271 A C 2.370 179.985 177.584 0.052 0.000 1.182 271 A CA 1.900 53.971 52.037 0.056 0.000 0.633 271 A CB -0.398 18.633 19.000 0.052 0.000 0.819 271 A HN 0.312 nan 8.150 nan 0.000 0.448 272 A N -0.655 122.189 122.820 0.039 0.000 2.076 272 A HA -0.151 4.169 4.320 0.000 0.000 0.220 272 A C 1.924 179.527 177.584 0.032 0.000 1.160 272 A CA 1.751 53.808 52.037 0.034 0.000 0.653 272 A CB -0.317 18.697 19.000 0.023 0.000 0.801 272 A HN 0.375 nan 8.150 nan 0.000 0.455 273 K N -0.247 120.169 120.400 0.028 0.000 2.283 273 K HA 0.003 4.323 4.320 0.000 0.000 0.202 273 K C 1.798 178.413 176.600 0.025 0.000 1.048 273 K CA 0.961 57.256 56.287 0.012 0.000 0.948 273 K CB -0.640 31.860 32.500 0.001 0.000 0.742 273 K HN 0.407 nan 8.250 nan 0.000 0.458 274 V N 1.611 121.573 119.914 0.080 0.000 2.427 274 V HA -0.208 3.912 4.120 0.000 0.000 0.248 274 V C 2.084 178.301 176.094 0.206 0.000 1.051 274 V CA 1.597 64.009 62.300 0.186 0.000 1.048 274 V CB -0.412 31.528 31.823 0.194 0.000 0.666 274 V HN 0.363 nan 8.190 nan 0.000 0.456 275 E N 0.090 120.359 120.200 0.115 0.000 2.077 275 E HA -0.270 4.080 4.350 0.000 0.000 0.193 275 E C 2.278 178.913 176.600 0.059 0.000 0.989 275 E CA 1.338 57.793 56.400 0.092 0.000 0.800 275 E CB -0.152 29.581 29.700 0.055 0.000 0.746 275 E HN 0.511 nan 8.360 nan 0.000 0.452 276 K N 0.612 121.022 120.400 0.017 0.000 2.062 276 K HA -0.070 4.250 4.320 0.000 0.000 0.205 276 K C 2.140 178.685 176.600 -0.091 0.000 1.051 276 K CA 0.955 57.226 56.287 -0.027 0.000 0.941 276 K CB -0.040 32.440 32.500 -0.034 0.000 0.719 276 K HN 0.059 nan 8.250 nan 0.000 0.440 277 A N -0.031 122.689 122.820 -0.167 0.000 1.969 277 A HA -0.078 4.242 4.320 0.000 0.000 0.218 277 A C 1.395 178.594 177.584 -0.642 0.000 1.169 277 A CA 1.149 52.914 52.037 -0.454 0.000 0.635 277 A CB -0.304 18.309 19.000 -0.644 0.000 0.810 277 A HN 0.361 nan 8.150 nan 0.000 0.445 278 F N -1.959 117.981 119.950 -0.017 0.000 2.706 278 F HA 0.252 4.779 4.527 0.000 0.000 0.313 278 F C 0.748 176.541 175.800 -0.011 0.000 1.096 278 F CA -0.037 57.954 58.000 -0.015 0.000 1.219 278 F CB 0.219 39.211 39.000 -0.014 0.000 1.051 278 F HN 0.224 nan 8.300 nan 0.000 0.568 279 N N 1.591 120.350 118.700 0.099 0.000 2.714 279 N HA -0.172 4.568 4.740 0.000 0.000 0.253 279 N C -0.935 174.624 175.510 0.080 0.000 1.024 279 N CA 0.845 53.934 53.050 0.065 0.000 0.726 279 N CB -1.039 37.472 38.487 0.040 0.000 0.908 279 N HN 0.239 nan 8.380 nan 0.000 0.542 280 V N -3.273 116.698 119.914 0.095 0.000 3.141 280 V HA 0.863 4.983 4.120 0.000 0.000 0.312 280 V C 0.371 176.497 176.094 0.054 0.000 1.157 280 V CA -0.616 61.726 62.300 0.071 0.000 1.041 280 V CB 2.197 34.065 31.823 0.075 0.000 1.071 280 V HN 0.104 nan 8.190 nan 0.000 0.441 281 T N 2.881 117.457 114.554 0.036 0.000 2.786 281 T HA 0.597 4.947 4.350 0.000 0.000 0.283 281 T C -0.252 174.462 174.700 0.024 0.000 0.992 281 T CA -0.303 61.814 62.100 0.029 0.000 0.954 281 T CB 0.952 69.832 68.868 0.020 0.000 0.934 281 T HN 0.657 nan 8.240 nan 0.000 0.440 282 L N 3.722 124.961 121.223 0.027 0.000 2.462 282 L HA 0.252 4.592 4.340 0.000 0.000 0.272 282 L C 0.642 177.521 176.870 0.014 0.000 1.166 282 L CA 0.292 55.144 54.840 0.021 0.000 0.880 282 L CB 0.142 42.217 42.059 0.027 0.000 1.142 282 L HN 0.598 nan 8.230 nan 0.000 0.473 283 E N 3.197 123.402 120.200 0.009 0.000 2.191 283 E HA 0.150 4.500 4.350 0.000 0.000 0.263 283 E C -0.256 176.346 176.600 0.004 0.000 0.881 283 E CA -0.669 55.735 56.400 0.006 0.000 0.757 283 E CB 1.191 30.893 29.700 0.004 0.000 1.147 283 E HN 0.513 nan 8.360 nan 0.000 0.414 284 N N 3.938 122.641 118.700 0.004 0.000 2.725 284 N HA -0.258 4.482 4.740 0.000 0.000 0.251 284 N C -0.632 174.880 175.510 0.004 0.000 1.031 284 N CA 1.171 54.223 53.050 0.003 0.000 0.720 284 N CB -1.088 37.399 38.487 -0.000 0.000 0.930 284 N HN 0.786 nan 8.380 nan 0.000 0.543 285 N N -3.352 115.353 118.700 0.009 0.000 2.936 285 N HA -0.197 4.543 4.740 0.000 0.000 0.236 285 N C -0.245 175.273 175.510 0.013 0.000 0.930 285 N CA 1.778 54.837 53.050 0.014 0.000 0.966 285 N CB -1.783 36.712 38.487 0.012 0.000 1.090 285 N HN 0.890 nan 8.380 nan 0.000 0.592 286 T N -2.746 111.812 114.554 0.006 0.000 2.924 286 T HA 0.885 5.235 4.350 0.000 0.000 0.291 286 T C -0.494 174.202 174.700 -0.008 0.000 1.045 286 T CA -0.113 61.985 62.100 -0.003 0.000 1.015 286 T CB 3.129 71.992 68.868 -0.008 0.000 1.103 286 T HN 0.466 nan 8.240 nan 0.000 0.496 287 A N 1.703 124.509 122.820 -0.024 0.000 2.547 287 A HA 0.661 4.981 4.320 0.000 0.000 0.297 287 A C -1.150 176.397 177.584 -0.060 0.000 1.056 287 A CA -0.875 51.144 52.037 -0.030 0.000 0.688 287 A CB 1.423 20.413 19.000 -0.016 0.000 1.282 287 A HN 1.013 nan 8.150 nan 0.000 0.400 288 L N 2.092 123.286 121.223 -0.050 0.000 2.410 288 L HA 0.472 4.812 4.340 0.000 0.000 0.273 288 L C -0.650 176.166 176.870 -0.089 0.000 1.152 288 L CA 0.336 55.138 54.840 -0.063 0.000 0.855 288 L CB 0.234 42.270 42.059 -0.039 0.000 1.129 288 L HN 0.531 nan 8.230 nan 0.000 0.463 289 L N 6.270 127.410 121.223 -0.138 0.000 2.335 289 L HA 0.399 4.739 4.340 0.000 0.000 0.268 289 L C 0.054 176.864 176.870 -0.099 0.000 1.037 289 L CA -0.629 54.103 54.840 -0.180 0.000 0.895 289 L CB 0.258 42.069 42.059 -0.414 0.000 1.266 289 L HN 0.557 nan 8.230 nan 0.000 0.439 290 K N 1.811 122.185 120.400 -0.044 0.000 2.412 290 K HA 0.329 4.649 4.320 0.000 0.000 0.281 290 K C 1.166 177.760 176.600 -0.009 0.000 1.027 290 K CA 0.635 56.908 56.287 -0.022 0.000 0.989 290 K CB 0.879 33.375 32.500 -0.007 0.000 0.935 290 K HN 0.783 nan 8.250 nan 0.000 0.475 291 G N 1.242 110.036 108.800 -0.010 0.000 2.225 291 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 291 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 291 G C 0.086 174.987 174.900 0.003 0.000 0.988 291 G CA -0.084 45.017 45.100 0.002 0.000 0.625 291 G HN 0.437 nan 8.290 nan 0.000 0.527 292 V N 1.861 121.764 119.914 -0.017 0.000 2.385 292 V HA 0.489 4.609 4.120 0.000 0.000 0.269 292 V C 1.372 177.448 176.094 -0.031 0.000 1.043 292 V CA 0.438 62.728 62.300 -0.017 0.000 0.906 292 V CB 1.359 33.135 31.823 -0.078 0.000 0.995 292 V HN 1.042 nan 8.190 nan 0.000 0.467 293 V N 1.606 121.515 119.914 -0.008 0.000 3.426 293 V HA 0.381 4.501 4.120 0.000 0.000 0.271 293 V C 0.618 176.713 176.094 0.001 0.000 1.530 293 V CA 0.310 62.603 62.300 -0.010 0.000 1.021 293 V CB 0.780 32.599 31.823 -0.007 0.000 0.824 293 V HN 0.621 nan 8.190 nan 0.000 0.432 294 S N 1.144 116.851 115.700 0.012 0.000 2.438 294 S HA 0.477 4.948 4.470 0.000 0.000 0.316 294 S C 0.872 175.482 174.600 0.017 0.000 1.084 294 S CA -0.267 57.942 58.200 0.014 0.000 1.107 294 S CB 1.462 64.668 63.200 0.011 0.000 0.981 294 S HN 0.528 nan 8.310 nan 0.000 0.466 295 R N 4.467 124.978 120.500 0.018 0.000 2.070 295 R HA -0.096 4.244 4.340 0.000 0.000 0.233 295 R C 2.177 178.467 176.300 -0.016 0.000 1.137 295 R CA 2.173 58.278 56.100 0.009 0.000 0.945 295 R CB -0.311 30.010 30.300 0.036 0.000 0.845 295 R HN 0.793 nan 8.270 nan 0.000 0.430 296 K N 0.117 120.521 120.400 0.007 0.000 2.147 296 K HA -0.183 4.137 4.320 0.000 0.000 0.205 296 K C 1.966 178.542 176.600 -0.040 0.000 1.049 296 K CA 1.807 58.090 56.287 -0.006 0.000 0.936 296 K CB -0.066 32.409 32.500 -0.043 0.000 0.722 296 K HN 0.138 nan 8.250 nan 0.000 0.446 297 K N 0.100 120.482 120.400 -0.030 0.000 2.287 297 K HA 0.051 4.371 4.320 0.000 0.000 0.199 297 K C 1.620 178.215 176.600 -0.009 0.000 1.061 297 K CA 0.350 56.623 56.287 -0.023 0.000 0.976 297 K CB 0.508 33.000 32.500 -0.015 0.000 0.898 297 K HN 0.175 nan 8.250 nan 0.000 0.492 298 Q N -0.472 119.338 119.800 0.017 0.000 2.246 298 Q HA 0.122 4.462 4.340 0.000 0.000 0.222 298 Q C 1.108 177.188 176.000 0.133 0.000 0.851 298 Q CA -0.110 55.733 55.803 0.066 0.000 0.945 298 Q CB 1.598 30.393 28.738 0.095 0.000 1.122 298 Q HN 0.055 nan 8.270 nan 0.000 0.508 299 V N -1.320 118.641 119.914 0.078 0.000 2.950 299 V HA -0.037 4.083 4.120 0.000 0.000 0.231 299 V C 1.857 177.913 176.094 -0.064 0.000 1.205 299 V CA 0.420 62.797 62.300 0.129 0.000 1.239 299 V CB 0.026 31.917 31.823 0.113 0.000 1.050 299 V HN 0.003 nan 8.190 nan 0.000 0.498 300 V N 1.323 121.139 119.914 -0.164 0.000 2.287 300 V HA -0.163 3.957 4.120 0.000 0.000 0.248 300 V C -0.091 175.885 176.094 -0.197 0.000 1.053 300 V CA 2.870 64.995 62.300 -0.291 0.000 1.027 300 V CB -1.793 29.766 31.823 -0.441 0.000 0.646 300 V HN 0.476 nan 8.190 nan 0.000 0.447 301 P HA -0.112 nan 4.420 nan 0.000 0.215 301 P C 1.970 179.186 177.300 -0.140 0.000 1.157 301 P CA 2.023 65.053 63.100 -0.117 0.000 0.863 301 P CB -0.274 31.375 31.700 -0.084 0.000 0.787 302 V N -3.004 116.801 119.914 -0.182 0.000 2.515 302 V HA -0.176 3.944 4.120 0.000 0.000 0.250 302 V C 2.241 178.172 176.094 -0.271 0.000 1.058 302 V CA 1.510 63.656 62.300 -0.255 0.000 1.064 302 V CB -1.817 29.768 31.823 -0.398 0.000 0.675 302 V HN 0.014 nan 8.190 nan 0.000 0.461 303 L N 0.356 121.427 121.223 -0.253 0.000 2.046 303 L HA -0.140 4.200 4.340 0.000 0.000 0.208 303 L C 2.862 179.652 176.870 -0.133 0.000 1.077 303 L CA 2.320 57.050 54.840 -0.184 0.000 0.747 303 L CB -0.777 41.204 42.059 -0.130 0.000 0.896 303 L HN 0.411 nan 8.230 nan 0.000 0.432 304 T N -0.720 113.755 114.554 -0.131 0.000 2.635 304 T HA -0.227 4.123 4.350 0.000 0.000 0.267 304 T C 1.399 176.051 174.700 -0.080 0.000 1.040 304 T CA 1.743 63.787 62.100 -0.094 0.000 1.156 304 T CB -0.312 68.504 68.868 -0.088 0.000 0.863 304 T HN 0.325 nan 8.240 nan 0.000 0.430 305 D N 1.200 121.544 120.400 -0.094 0.000 2.116 305 D HA -0.061 4.579 4.640 0.000 0.000 0.193 305 D C 2.300 178.553 176.300 -0.078 0.000 0.998 305 D CA 1.406 55.356 54.000 -0.082 0.000 0.836 305 D CB -0.518 40.224 40.800 -0.096 0.000 0.951 305 D HN 0.437 nan 8.370 nan 0.000 0.449 306 A N 0.087 122.848 122.820 -0.099 0.000 1.968 306 A HA -0.065 4.255 4.320 0.000 0.000 0.217 306 A C 2.154 179.705 177.584 -0.055 0.000 1.169 306 A CA 0.993 52.979 52.037 -0.085 0.000 0.638 306 A CB -0.372 18.561 19.000 -0.113 0.000 0.812 306 A HN 0.172 nan 8.150 nan 0.000 0.446 307 M N -0.443 119.126 119.600 -0.051 0.000 2.541 307 M HA 0.170 4.650 4.480 0.000 0.000 0.252 307 M C 1.277 177.562 176.300 -0.024 0.000 1.125 307 M CA 0.267 55.549 55.300 -0.030 0.000 1.091 307 M CB -0.273 32.312 32.600 -0.025 0.000 1.420 307 M HN 0.416 nan 8.290 nan 0.000 0.486 308 A N 0.000 122.802 122.820 -0.030 0.000 2.254 308 A HA 0.000 4.320 4.320 0.000 0.000 0.244 308 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 308 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486