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 3g34_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.724 174.700 0.041 0.000 1.109 26 T CA 0.000 62.127 62.100 0.046 0.000 1.349 26 T CB 0.000 68.900 68.868 0.053 0.000 0.612 27 S N 1.589 117.317 115.700 0.047 0.000 2.713 27 S HA 0.808 5.278 4.470 0.001 0.000 0.283 27 S C 1.807 176.426 174.600 0.032 0.000 1.161 27 S CA -0.264 57.957 58.200 0.035 0.000 0.999 27 S CB 1.307 64.527 63.200 0.033 0.000 1.039 27 S HN 1.005 nan 8.310 nan 0.000 0.548 28 A N 0.819 123.651 122.820 0.020 0.000 1.902 28 A HA 0.010 4.330 4.320 0.001 0.000 0.217 28 A C 2.134 179.721 177.584 0.004 0.000 1.181 28 A CA 1.702 53.746 52.037 0.011 0.000 0.623 28 A CB -1.397 17.607 19.000 0.006 0.000 0.818 28 A HN 0.779 nan 8.150 nan 0.000 0.443 29 V N -0.134 119.784 119.914 0.006 0.000 2.295 29 V HA -0.332 3.788 4.120 0.001 0.000 0.246 29 V C 2.654 178.741 176.094 -0.011 0.000 1.049 29 V CA 2.340 64.636 62.300 -0.006 0.000 1.024 29 V CB -0.892 30.932 31.823 0.002 0.000 0.648 29 V HN 0.654 nan 8.190 nan 0.000 0.447 30 Q N -0.722 119.100 119.800 0.037 0.000 2.124 30 Q HA -0.275 4.065 4.340 0.001 0.000 0.202 30 Q C 2.356 178.387 176.000 0.051 0.000 0.977 30 Q CA 1.743 57.605 55.803 0.099 0.000 0.850 30 Q CB -0.168 28.679 28.738 0.181 0.000 0.901 30 Q HN 0.681 nan 8.270 nan 0.000 0.429 31 Q N 0.376 120.197 119.800 0.035 0.000 2.119 31 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 31 Q C 1.842 177.824 176.000 -0.032 0.000 0.972 31 Q CA 1.093 56.909 55.803 0.021 0.000 0.847 31 Q CB 0.128 28.881 28.738 0.024 0.000 0.903 31 Q HN 0.219 nan 8.270 nan 0.000 0.433 32 K N 0.328 120.697 120.400 -0.052 0.000 2.057 32 K HA -0.114 4.207 4.320 0.001 0.000 0.207 32 K C 2.016 178.529 176.600 -0.146 0.000 1.049 32 K CA 0.993 57.234 56.287 -0.078 0.000 0.931 32 K CB -0.094 32.367 32.500 -0.065 0.000 0.714 32 K HN 0.173 nan 8.250 nan 0.000 0.440 33 L N 0.495 121.578 121.223 -0.234 0.000 2.083 33 L HA -0.175 4.165 4.340 0.001 0.000 0.209 33 L C 2.578 179.105 176.870 -0.572 0.000 1.083 33 L CA 1.036 55.608 54.840 -0.447 0.000 0.752 33 L CB -0.581 41.092 42.059 -0.644 0.000 0.899 33 L HN 0.210 nan 8.230 nan 0.000 0.433 34 A N 0.069 122.631 122.820 -0.431 0.000 1.933 34 A HA -0.153 4.167 4.320 0.001 0.000 0.218 34 A C 2.534 180.093 177.584 -0.041 0.000 1.175 34 A CA 1.710 53.677 52.037 -0.118 0.000 0.628 34 A CB -0.620 18.456 19.000 0.127 0.000 0.814 34 A HN 0.398 nan 8.150 nan 0.000 0.444 35 A N -0.428 122.358 122.820 -0.057 0.000 1.898 35 A HA 0.021 4.342 4.320 0.001 0.000 0.216 35 A C 2.121 179.681 177.584 -0.040 0.000 1.181 35 A CA 1.638 53.657 52.037 -0.030 0.000 0.620 35 A CB -0.628 18.354 19.000 -0.031 0.000 0.819 35 A HN 0.752 nan 8.150 nan 0.000 0.442 36 L N 0.331 121.504 121.223 -0.083 0.000 2.012 36 L HA -0.191 4.149 4.340 0.001 0.000 0.210 36 L C 2.266 179.110 176.870 -0.043 0.000 1.073 36 L CA 2.860 57.649 54.840 -0.085 0.000 0.748 36 L CB -0.761 41.219 42.059 -0.133 0.000 0.891 36 L HN 0.613 nan 8.230 nan 0.000 0.431 37 E N -0.359 119.825 120.200 -0.027 0.000 2.058 37 E HA -0.329 4.021 4.350 0.001 0.000 0.194 37 E C 2.303 178.980 176.600 0.129 0.000 0.997 37 E CA 1.664 58.128 56.400 0.107 0.000 0.801 37 E CB -0.210 29.595 29.700 0.174 0.000 0.746 37 E HN 0.573 nan 8.360 nan 0.000 0.450 38 K N 0.036 120.487 120.400 0.085 0.000 2.063 38 K HA -0.117 4.203 4.320 0.001 0.000 0.208 38 K C 2.041 178.682 176.600 0.068 0.000 1.048 38 K CA 1.770 58.105 56.287 0.079 0.000 0.928 38 K CB -0.043 32.491 32.500 0.057 0.000 0.713 38 K HN 0.014 nan 8.250 nan 0.000 0.442 39 S N 0.178 115.904 115.700 0.044 0.000 2.522 39 S HA -0.072 4.399 4.470 0.001 0.000 0.227 39 S C 1.744 176.374 174.600 0.050 0.000 0.986 39 S CA 0.979 59.198 58.200 0.033 0.000 0.929 39 S CB 0.086 63.288 63.200 0.004 0.000 0.769 39 S HN 0.528 nan 8.310 nan 0.000 0.529 40 S N 0.663 116.414 115.700 0.085 0.000 2.478 40 S HA 0.307 4.777 4.470 0.001 0.000 0.222 40 S C 1.786 176.532 174.600 0.242 0.000 1.008 40 S CA 0.844 59.126 58.200 0.135 0.000 0.928 40 S CB -0.278 63.004 63.200 0.137 0.000 0.781 40 S HN 0.692 nan 8.310 nan 0.000 0.518 41 G N 0.362 109.277 108.800 0.193 0.000 2.234 41 G HA2 -0.137 3.823 3.960 0.001 0.000 0.260 41 G HA3 -0.137 3.823 3.960 0.001 0.000 0.260 41 G C 0.503 175.492 174.900 0.148 0.000 0.987 41 G CA 0.211 45.403 45.100 0.154 0.000 0.625 41 G HN 1.151 nan 8.290 nan 0.000 0.532 42 G N -0.885 108.060 108.800 0.241 0.000 2.971 42 G HA2 0.680 4.640 3.960 0.001 0.000 0.235 42 G HA3 0.680 4.640 3.960 0.001 0.000 0.235 42 G C -0.385 174.558 174.900 0.072 0.000 1.351 42 G CA -0.161 44.921 45.100 -0.031 0.000 1.039 42 G HN 0.590 nan 8.290 nan 0.000 0.563 43 R N -0.714 119.731 120.500 -0.091 0.000 2.437 43 R HA 0.579 4.920 4.340 0.001 0.000 0.310 43 R C -1.684 174.874 176.300 0.431 0.000 0.955 43 R CA -0.627 55.578 56.100 0.176 0.000 0.851 43 R CB 1.380 31.722 30.300 0.071 0.000 1.161 43 R HN 0.358 nan 8.270 nan 0.000 0.446 44 L N 3.326 124.898 121.223 0.582 0.000 2.329 44 L HA 0.751 5.091 4.340 0.001 0.000 0.279 44 L C -0.790 176.375 176.870 0.492 0.000 1.014 44 L CA -0.077 55.099 54.840 0.561 0.000 0.814 44 L CB 2.110 44.423 42.059 0.423 0.000 1.257 44 L HN 0.736 nan 8.230 nan 0.000 0.424 45 G N 4.221 113.034 108.800 0.021 0.000 2.590 45 G HA2 0.646 4.607 3.960 0.001 0.000 0.310 45 G HA3 0.646 4.607 3.960 0.001 0.000 0.310 45 G C -1.871 172.950 174.900 -0.132 0.000 1.347 45 G CA -0.452 44.569 45.100 -0.130 0.000 0.963 45 G HN 0.542 nan 8.290 nan 0.000 0.494 46 V N 0.674 120.601 119.914 0.021 0.000 2.709 46 V HA 0.853 4.973 4.120 0.001 0.000 0.308 46 V C -0.094 175.983 176.094 -0.028 0.000 1.062 46 V CA -0.784 61.497 62.300 -0.031 0.000 0.901 46 V CB 1.729 33.569 31.823 0.029 0.000 1.003 46 V HN 1.250 nan 8.190 nan 0.000 0.425 47 A N 4.364 127.131 122.820 -0.089 0.000 2.381 47 A HA 0.874 5.194 4.320 0.001 0.000 0.299 47 A C -1.475 176.069 177.584 -0.067 0.000 1.049 47 A CA -0.457 51.544 52.037 -0.060 0.000 0.715 47 A CB 1.503 20.460 19.000 -0.071 0.000 1.222 47 A HN 0.965 nan 8.150 nan 0.000 0.428 48 L N 3.278 124.476 121.223 -0.041 0.000 2.322 48 L HA 0.805 5.146 4.340 0.001 0.000 0.281 48 L C -1.143 175.699 176.870 -0.046 0.000 1.014 48 L CA -0.328 54.485 54.840 -0.045 0.000 0.815 48 L CB 1.125 43.169 42.059 -0.027 0.000 1.247 48 L HN 0.580 nan 8.230 nan 0.000 0.421 49 I N 4.239 124.771 120.570 -0.063 0.000 2.389 49 I HA 0.316 4.486 4.170 0.001 0.000 0.288 49 I C -0.904 175.165 176.117 -0.079 0.000 0.999 49 I CA -0.555 60.706 61.300 -0.065 0.000 1.129 49 I CB 1.638 39.595 38.000 -0.071 0.000 1.288 49 I HN 0.548 nan 8.210 nan 0.000 0.444 50 D N 4.686 125.046 120.400 -0.067 0.000 2.396 50 D HA 0.086 4.726 4.640 0.001 0.000 0.225 50 D C 1.230 177.481 176.300 -0.081 0.000 1.121 50 D CA -0.294 53.659 54.000 -0.078 0.000 0.853 50 D CB 1.372 42.138 40.800 -0.056 0.000 1.043 50 D HN 0.663 nan 8.370 nan 0.000 0.500 51 T N 0.912 115.403 114.554 -0.104 0.000 3.163 51 T HA 0.051 4.402 4.350 0.001 0.000 0.260 51 T C 1.706 176.362 174.700 -0.074 0.000 1.156 51 T CA 0.591 62.636 62.100 -0.092 0.000 1.072 51 T CB 0.032 68.835 68.868 -0.108 0.000 0.937 51 T HN 0.271 nan 8.240 nan 0.000 0.528 52 A N 2.721 125.496 122.820 -0.074 0.000 1.933 52 A HA -0.037 4.283 4.320 0.001 0.000 0.218 52 A C 1.898 179.456 177.584 -0.043 0.000 1.175 52 A CA 1.673 53.675 52.037 -0.058 0.000 0.628 52 A CB -0.332 18.632 19.000 -0.059 0.000 0.814 52 A HN 0.775 nan 8.150 nan 0.000 0.444 53 D N -4.887 115.489 120.400 -0.041 0.000 2.497 53 D HA 0.058 4.698 4.640 0.001 0.000 0.256 53 D C 0.125 176.406 176.300 -0.031 0.000 1.273 53 D CA 0.202 54.183 54.000 -0.031 0.000 0.812 53 D CB -0.620 40.165 40.800 -0.025 0.000 1.190 53 D HN 0.191 nan 8.370 nan 0.000 0.524 54 N N 0.404 119.080 118.700 -0.040 0.000 2.800 54 N HA -0.149 4.592 4.740 0.001 0.000 0.250 54 N C -0.157 175.334 175.510 -0.032 0.000 1.078 54 N CA 1.495 54.522 53.050 -0.040 0.000 0.804 54 N CB -2.230 36.236 38.487 -0.035 0.000 1.135 54 N HN 0.683 nan 8.380 nan 0.000 0.565 55 T N -1.948 112.589 114.554 -0.029 0.000 2.828 55 T HA 0.509 4.859 4.350 0.001 0.000 0.290 55 T C 0.241 174.927 174.700 -0.023 0.000 1.019 55 T CA -0.299 61.788 62.100 -0.021 0.000 1.031 55 T CB 2.045 70.904 68.868 -0.016 0.000 1.001 55 T HN 0.145 nan 8.240 nan 0.000 0.531 56 Q N 0.247 120.038 119.800 -0.015 0.000 2.397 56 Q HA 0.683 5.023 4.340 0.001 0.000 0.275 56 Q C -1.154 174.846 176.000 -0.001 0.000 1.090 56 Q CA -1.034 54.761 55.803 -0.013 0.000 0.809 56 Q CB 2.770 31.500 28.738 -0.013 0.000 1.362 56 Q HN 0.569 nan 8.270 nan 0.000 0.431 60 Y N 2.998 123.309 120.300 0.018 0.000 2.331 60 Y HA 0.477 5.027 4.550 0.001 0.000 0.326 60 Y C 0.353 176.305 175.900 0.086 0.000 1.020 60 Y CA -0.646 57.480 58.100 0.044 0.000 1.136 60 Y CB 1.320 39.802 38.460 0.036 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.956 123.249 120.500 -0.346 0.000 3.405 61 R HA -0.228 4.113 4.340 0.001 0.000 0.258 61 R C 1.121 177.480 176.300 0.099 0.000 1.030 61 R CA 0.755 56.800 56.100 -0.091 0.000 0.691 61 R CB -1.647 28.689 30.300 0.060 0.000 1.093 61 R HN 0.996 nan 8.270 nan 0.000 0.448 62 G N 0.173 108.999 108.800 0.044 0.000 2.471 62 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 62 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 62 G C 0.771 175.723 174.900 0.087 0.000 1.125 62 G CA 0.783 45.922 45.100 0.066 0.000 0.775 62 G HN 0.367 nan 8.290 nan 0.000 0.548 63 D N 0.092 120.534 120.400 0.070 0.000 2.440 63 D HA 0.122 4.762 4.640 0.001 0.000 0.216 63 D C 0.333 176.668 176.300 0.060 0.000 1.150 63 D CA -0.009 54.027 54.000 0.060 0.000 0.832 63 D CB 0.671 41.485 40.800 0.024 0.000 0.992 63 D HN 0.412 nan 8.370 nan 0.000 0.502 64 E N 0.959 121.219 120.200 0.100 0.000 2.277 64 E HA 0.339 4.689 4.350 0.001 0.000 0.274 64 E C 0.220 176.854 176.600 0.057 0.000 1.022 64 E CA -0.507 55.901 56.400 0.014 0.000 0.853 64 E CB 1.925 31.579 29.700 -0.076 0.000 1.086 64 E HN -0.144 nan 8.360 nan 0.000 0.397 65 R N 1.628 122.064 120.500 -0.107 0.000 2.441 65 R HA 0.394 4.734 4.340 0.001 0.000 0.284 65 R C -0.800 175.326 176.300 -0.290 0.000 1.070 65 R CA -0.037 56.028 56.100 -0.059 0.000 1.047 65 R CB 0.527 30.777 30.300 -0.083 0.000 1.016 65 R HN 0.336 nan 8.270 nan 0.000 0.477 66 F N 2.159 122.097 119.950 -0.020 0.000 2.588 66 F HA 0.363 4.891 4.527 0.001 0.000 0.310 66 F C -2.022 173.642 175.800 -0.227 0.000 1.082 66 F CA -2.827 55.109 58.000 -0.107 0.000 0.929 66 F CB 1.898 40.858 39.000 -0.066 0.000 1.254 66 F HN 0.336 nan 8.300 nan 0.000 0.455 67 P HA 0.214 nan 4.420 nan 0.000 0.271 67 P C 0.299 177.440 177.300 -0.265 0.000 1.220 67 P CA -0.002 63.013 63.100 -0.142 0.000 0.768 67 P CB 0.684 32.322 31.700 -0.103 0.000 0.848 68 M N 1.170 120.625 119.600 -0.242 0.000 2.254 68 M HA -0.090 4.390 4.480 0.001 0.000 0.265 68 M C 1.004 177.220 176.300 -0.141 0.000 1.066 68 M CA 0.923 56.069 55.300 -0.257 0.000 1.123 68 M CB -0.613 31.932 32.600 -0.092 0.000 1.388 68 M HN 0.423 nan 8.290 nan 0.000 0.425 69 C N -0.925 118.324 119.300 -0.085 0.000 0.168 69 C HA -0.283 4.177 4.460 0.001 0.000 0.017 69 C C 2.133 177.133 174.990 0.017 0.000 0.171 69 C CA 0.711 59.713 59.018 -0.026 0.000 0.499 69 C CB -1.795 25.932 27.740 -0.022 0.000 3.212 69 C HN 0.547 nan 8.230 nan 0.000 1.118 70 S N 0.925 116.648 115.700 0.038 0.000 2.547 70 S HA -0.085 4.386 4.470 0.001 0.000 0.235 70 S C 1.701 176.359 174.600 0.097 0.000 0.980 70 S CA 1.539 59.779 58.200 0.067 0.000 0.941 70 S CB -0.470 62.770 63.200 0.066 0.000 0.763 70 S HN 0.972 nan 8.310 nan 0.000 0.532 71 T N 0.496 115.118 114.554 0.114 0.000 2.929 71 T HA -0.103 4.247 4.350 0.001 0.000 0.271 71 T C 1.866 176.690 174.700 0.207 0.000 1.085 71 T CA 1.346 63.551 62.100 0.175 0.000 1.125 71 T CB -0.590 68.440 68.868 0.269 0.000 0.874 71 T HN 0.465 nan 8.240 nan 0.000 0.494 72 S N 1.435 117.253 115.700 0.197 0.000 2.469 72 S HA -0.026 4.445 4.470 0.001 0.000 0.238 72 S C 1.864 176.604 174.600 0.233 0.000 0.998 72 S CA 0.526 58.900 58.200 0.290 0.000 0.957 72 S CB -0.496 62.837 63.200 0.222 0.000 0.764 72 S HN 0.615 nan 8.310 nan 0.000 0.514 73 K N 0.851 121.341 120.400 0.151 0.000 2.209 73 K HA 0.016 4.337 4.320 0.001 0.000 0.204 73 K C 1.894 178.551 176.600 0.096 0.000 1.048 73 K CA 1.152 57.501 56.287 0.102 0.000 0.940 73 K CB -0.440 32.102 32.500 0.070 0.000 0.729 73 K HN 0.283 nan 8.250 nan 0.000 0.451 74 V N 1.158 121.147 119.914 0.125 0.000 2.295 74 V HA -0.274 3.846 4.120 0.001 0.000 0.246 74 V C 2.255 178.414 176.094 0.109 0.000 1.049 74 V CA 1.700 64.074 62.300 0.122 0.000 1.024 74 V CB -0.320 31.584 31.823 0.135 0.000 0.648 74 V HN 0.334 nan 8.190 nan 0.000 0.447 75 M N 0.510 120.176 119.600 0.109 0.000 2.117 75 M HA -0.058 4.423 4.480 0.001 0.000 0.262 75 M C 2.043 178.359 176.300 0.026 0.000 1.065 75 M CA 2.111 57.437 55.300 0.043 0.000 1.114 75 M CB -0.653 31.810 32.600 -0.229 0.000 1.361 75 M HN 0.272 nan 8.290 nan 0.000 0.408 76 A N -0.436 122.415 122.820 0.052 0.000 1.873 76 A HA 0.055 4.375 4.320 0.001 0.000 0.215 76 A C 2.343 179.890 177.584 -0.061 0.000 1.186 76 A CA 1.917 53.954 52.037 0.001 0.000 0.616 76 A CB -1.410 17.616 19.000 0.044 0.000 0.823 76 A HN 0.598 nan 8.150 nan 0.000 0.442 77 A N -0.139 122.668 122.820 -0.022 0.000 1.902 77 A HA 0.160 4.480 4.320 0.001 0.000 0.217 77 A C 2.484 180.068 177.584 -0.001 0.000 1.181 77 A CA 2.075 54.106 52.037 -0.010 0.000 0.623 77 A CB -0.970 18.038 19.000 0.013 0.000 0.818 77 A HN 1.055 nan 8.150 nan 0.000 0.443 78 A N -0.222 122.583 122.820 -0.025 0.000 1.933 78 A HA 0.192 4.512 4.320 0.001 0.000 0.218 78 A C 2.465 179.731 177.584 -0.530 0.000 1.175 78 A CA 1.931 53.921 52.037 -0.079 0.000 0.628 78 A CB -0.892 18.180 19.000 0.121 0.000 0.814 78 A HN 1.019 nan 8.150 nan 0.000 0.444 79 A N -0.574 121.726 122.820 -0.867 0.000 1.930 79 A HA 0.027 4.348 4.320 0.001 0.000 0.217 79 A C 2.199 179.454 177.584 -0.548 0.000 1.175 79 A CA 1.717 52.972 52.037 -1.305 0.000 0.627 79 A CB -0.799 17.707 19.000 -0.823 0.000 0.815 79 A HN 0.368 nan 8.150 nan 0.000 0.443 80 V N 0.065 119.810 119.914 -0.281 0.000 2.358 80 V HA -0.227 3.893 4.120 0.001 0.000 0.246 80 V C 2.534 178.585 176.094 -0.073 0.000 1.047 80 V CA 1.747 63.971 62.300 -0.125 0.000 1.035 80 V CB -0.763 31.026 31.823 -0.057 0.000 0.658 80 V HN 0.562 nan 8.190 nan 0.000 0.452 81 L N 0.037 121.233 121.223 -0.045 0.000 2.042 81 L HA -0.241 4.100 4.340 0.001 0.000 0.210 81 L C 2.640 179.491 176.870 -0.032 0.000 1.076 81 L CA 1.860 56.703 54.840 0.005 0.000 0.749 81 L CB -0.579 41.510 42.059 0.050 0.000 0.893 81 L HN 0.306 nan 8.230 nan 0.000 0.432 82 K N 0.404 120.742 120.400 -0.104 0.000 2.026 82 K HA -0.210 4.110 4.320 0.001 0.000 0.208 82 K C 2.057 178.646 176.600 -0.018 0.000 1.048 82 K CA 1.619 57.888 56.287 -0.030 0.000 0.929 82 K CB -0.255 32.243 32.500 -0.003 0.000 0.713 82 K HN 0.290 nan 8.250 nan 0.000 0.439 83 Q N -0.101 119.665 119.800 -0.057 0.000 2.135 83 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 83 Q C 1.956 177.953 176.000 -0.005 0.000 0.981 83 Q CA 1.867 57.656 55.803 -0.023 0.000 0.856 83 Q CB -0.236 28.481 28.738 -0.035 0.000 0.902 83 Q HN 0.563 nan 8.270 nan 0.000 0.425 84 S N 0.203 115.901 115.700 -0.005 0.000 2.507 84 S HA -0.129 4.341 4.470 0.001 0.000 0.235 84 S C 1.418 176.022 174.600 0.007 0.000 0.988 84 S CA 0.801 59.005 58.200 0.007 0.000 0.944 84 S CB -0.074 63.137 63.200 0.017 0.000 0.762 84 S HN 0.332 nan 8.310 nan 0.000 0.526 85 E N 1.133 121.338 120.200 0.009 0.000 2.204 85 E HA -0.082 4.268 4.350 0.001 0.000 0.194 85 E C 1.748 178.354 176.600 0.011 0.000 0.989 85 E CA 1.534 57.941 56.400 0.012 0.000 0.824 85 E CB -0.183 29.531 29.700 0.022 0.000 0.756 85 E HN 0.923 nan 8.360 nan 0.000 0.477 86 T N -2.572 111.989 114.554 0.012 0.000 3.054 86 T HA 0.139 4.489 4.350 0.001 0.000 0.255 86 T C 0.582 175.287 174.700 0.008 0.000 1.035 86 T CA -0.298 61.809 62.100 0.011 0.000 0.941 86 T CB 0.355 69.232 68.868 0.014 0.000 1.026 86 T HN -0.095 nan 8.240 nan 0.000 0.533 87 Q N 0.805 120.609 119.800 0.008 0.000 2.616 87 Q HA 0.372 4.712 4.340 0.001 0.000 0.250 87 Q C 0.510 176.514 176.000 0.007 0.000 0.991 87 Q CA -0.562 55.246 55.803 0.007 0.000 0.707 87 Q CB 1.734 30.476 28.738 0.007 0.000 1.247 87 Q HN -0.024 nan 8.270 nan 0.000 0.491 88 K N 0.894 121.298 120.400 0.006 0.000 2.280 88 K HA -0.126 4.194 4.320 0.001 0.000 0.202 88 K C 0.808 177.412 176.600 0.007 0.000 1.047 88 K CA 1.290 57.580 56.287 0.005 0.000 0.942 88 K CB 0.566 33.067 32.500 0.002 0.000 0.739 88 K HN 0.495 nan 8.250 nan 0.000 0.457 89 Q N 0.156 119.961 119.800 0.009 0.000 2.319 89 Q HA 0.015 4.356 4.340 0.001 0.000 0.202 89 Q C 1.614 177.622 176.000 0.014 0.000 0.896 89 Q CA -0.058 55.752 55.803 0.011 0.000 0.942 89 Q CB 0.258 29.001 28.738 0.009 0.000 1.083 89 Q HN 0.162 nan 8.270 nan 0.000 0.510 90 L N 0.330 121.562 121.223 0.015 0.000 2.042 90 L HA -0.136 4.204 4.340 0.001 0.000 0.210 90 L C 1.777 178.662 176.870 0.025 0.000 1.076 90 L CA 1.650 56.500 54.840 0.016 0.000 0.749 90 L CB -0.436 41.631 42.059 0.013 0.000 0.893 90 L HN 0.194 nan 8.230 nan 0.000 0.432 91 L N -0.354 120.893 121.223 0.040 0.000 2.362 91 L HA -0.136 4.205 4.340 0.001 0.000 0.219 91 L C 1.395 178.296 176.870 0.051 0.000 1.134 91 L CA 0.535 55.414 54.840 0.066 0.000 0.807 91 L CB -0.634 41.488 42.059 0.105 0.000 0.927 91 L HN 0.390 nan 8.230 nan 0.000 0.447 92 N N -0.321 118.399 118.700 0.033 0.000 2.336 92 N HA -0.033 4.708 4.740 0.001 0.000 0.189 92 N C 0.587 176.105 175.510 0.012 0.000 1.113 92 N CA 0.159 53.223 53.050 0.023 0.000 0.858 92 N CB 0.145 38.644 38.487 0.020 0.000 0.970 92 N HN 0.387 nan 8.380 nan 0.000 0.471 93 Q N 2.576 122.382 119.800 0.010 0.000 2.289 93 Q HA 0.115 4.455 4.340 0.001 0.000 0.273 93 Q C -2.359 173.638 176.000 -0.005 0.000 1.029 93 Q CA -1.433 54.371 55.803 0.003 0.000 0.896 93 Q CB 0.918 29.657 28.738 0.003 0.000 1.182 93 Q HN 0.072 nan 8.270 nan 0.000 0.385 94 P HA 0.091 nan 4.420 nan 0.000 0.278 94 P C -1.158 176.133 177.300 -0.015 0.000 1.238 94 P CA -0.216 62.876 63.100 -0.013 0.000 0.794 94 P CB 1.185 32.882 31.700 -0.006 0.000 0.955 95 V N 2.473 122.372 119.914 -0.025 0.000 2.531 95 V HA 0.239 4.360 4.120 0.001 0.000 0.301 95 V C 0.408 176.489 176.094 -0.021 0.000 1.034 95 V CA -0.784 61.502 62.300 -0.023 0.000 0.865 95 V CB 1.609 33.413 31.823 -0.031 0.000 0.995 95 V HN 0.535 nan 8.190 nan 0.000 0.424 96 E N 4.027 124.221 120.200 -0.011 0.000 2.376 96 E HA 0.219 4.569 4.350 0.001 0.000 0.266 96 E C -0.950 175.647 176.600 -0.005 0.000 1.009 96 E CA -0.192 56.205 56.400 -0.004 0.000 0.902 96 E CB 0.639 30.338 29.700 -0.001 0.000 0.972 96 E HN 0.384 nan 8.360 nan 0.000 0.439 97 I N 5.012 125.583 120.570 0.003 0.000 2.355 97 I HA 0.281 4.451 4.170 0.001 0.000 0.288 97 I C -0.025 176.098 176.117 0.009 0.000 0.999 97 I CA -0.760 60.544 61.300 0.005 0.000 1.163 97 I CB 0.842 38.853 38.000 0.019 0.000 1.316 97 I HN 0.275 nan 8.210 nan 0.000 0.454 98 K N 7.261 127.663 120.400 0.004 0.000 2.166 98 K HA 0.490 4.810 4.320 0.001 0.000 0.245 98 K C -1.767 174.834 176.600 0.001 0.000 0.967 98 K CA -2.105 54.183 56.287 0.003 0.000 0.863 98 K CB 1.416 33.917 32.500 0.002 0.000 1.107 98 K HN 0.044 nan 8.250 nan 0.000 0.436 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 0.861 178.161 177.300 -0.001 0.000 1.154 99 P CA 1.649 64.748 63.100 -0.002 0.000 0.865 99 P CB 0.194 31.893 31.700 -0.003 0.000 0.789 100 A N -0.583 122.237 122.820 0.001 0.000 2.125 100 A HA -0.182 4.138 4.320 0.001 0.000 0.219 100 A C 1.817 179.403 177.584 0.003 0.000 1.156 100 A CA 1.656 53.695 52.037 0.002 0.000 0.671 100 A CB -1.111 17.891 19.000 0.003 0.000 0.794 100 A HN 0.107 nan 8.150 nan 0.000 0.459 101 D N -0.207 120.194 120.400 0.002 0.000 2.277 101 D HA 0.043 4.683 4.640 0.001 0.000 0.208 101 D C 0.611 176.912 176.300 0.002 0.000 0.962 101 D CA 0.277 54.278 54.000 0.002 0.000 0.865 101 D CB -0.177 40.622 40.800 -0.001 0.000 0.939 101 D HN 0.394 nan 8.370 nan 0.000 0.510 102 L N 1.689 122.912 121.223 0.000 0.000 2.499 102 L HA 0.043 4.383 4.340 0.001 0.000 0.273 102 L C 1.163 178.038 176.870 0.008 0.000 1.195 102 L CA -0.356 54.483 54.840 -0.001 0.000 0.882 102 L CB 0.751 42.806 42.059 -0.007 0.000 1.133 102 L HN -0.133 nan 8.230 nan 0.000 0.483 103 V N 0.782 120.705 119.914 0.015 0.000 6.597 103 V HA 0.344 4.464 4.120 0.001 0.000 0.271 103 V C 0.969 177.089 176.094 0.045 0.000 1.646 103 V CA 0.045 62.363 62.300 0.030 0.000 0.583 103 V CB 0.546 32.391 31.823 0.036 0.000 1.516 103 V HN 0.836 nan 8.190 nan 0.000 0.369 104 N N -1.127 117.617 118.700 0.074 0.000 2.299 104 N HA 0.112 4.852 4.740 0.001 0.000 0.187 104 N C -0.332 175.295 175.510 0.195 0.000 1.099 104 N CA 0.324 53.435 53.050 0.101 0.000 0.867 104 N CB 0.308 38.846 38.487 0.085 0.000 0.974 104 N HN 0.871 nan 8.380 nan 0.000 0.477 105 Y N 0.697 121.006 120.300 0.016 0.000 2.278 105 Y HA 0.316 4.867 4.550 0.000 0.000 0.328 105 Y C -1.495 174.418 175.900 0.021 0.000 1.166 105 Y CA -0.854 57.258 58.100 0.021 0.000 1.211 105 Y CB 0.659 39.136 38.460 0.028 0.000 1.167 105 Y HN -0.031 nan 8.280 nan 0.000 0.434 106 N N 7.353 125.823 118.700 -0.384 0.000 2.646 106 N HA 0.144 4.885 4.740 0.001 0.000 0.303 106 N C -2.591 172.728 175.510 -0.318 0.000 1.921 106 N CA -1.064 51.826 53.050 -0.268 0.000 0.872 106 N CB 1.080 39.498 38.487 -0.115 0.000 1.327 106 N HN 0.472 nan 8.380 nan 0.000 0.492 107 P HA -0.043 nan 4.420 nan 0.000 0.220 107 P C 1.213 178.363 177.300 -0.249 0.000 1.148 107 P CA 0.794 63.681 63.100 -0.355 0.000 0.803 107 P CB 0.655 32.134 31.700 -0.367 0.000 0.782 108 I N -0.390 120.044 120.570 -0.226 0.000 2.729 108 I HA 0.081 4.251 4.170 0.001 0.000 0.256 108 I C 2.542 178.665 176.117 0.010 0.000 1.115 108 I CA 0.746 61.955 61.300 -0.152 0.000 1.446 108 I CB -1.968 35.910 38.000 -0.205 0.000 1.176 108 I HN -0.124 nan 8.210 nan 0.000 0.446 109 A N 1.721 124.523 122.820 -0.030 0.000 1.978 109 A HA -0.220 4.100 4.320 0.001 0.000 0.220 109 A C 2.159 179.763 177.584 0.033 0.000 1.170 109 A CA 1.842 53.892 52.037 0.022 0.000 0.636 109 A CB -0.836 18.146 19.000 -0.030 0.000 0.810 109 A HN 0.665 nan 8.150 nan 0.000 0.448 110 E N 0.296 120.477 120.200 -0.032 0.000 2.204 110 E HA -0.216 4.135 4.350 0.001 0.000 0.195 110 E C 1.538 178.101 176.600 -0.062 0.000 0.990 110 E CA 1.351 57.724 56.400 -0.045 0.000 0.821 110 E CB -0.297 29.362 29.700 -0.068 0.000 0.750 110 E HN 0.616 nan 8.360 nan 0.000 0.477 111 K N -0.137 120.207 120.400 -0.093 0.000 2.365 111 K HA -0.021 4.299 4.320 0.001 0.000 0.199 111 K C 1.114 177.496 176.600 -0.364 0.000 1.045 111 K CA 0.780 56.924 56.287 -0.238 0.000 0.962 111 K CB 0.063 32.363 32.500 -0.333 0.000 0.759 111 K HN 0.403 nan 8.250 nan 0.000 0.469 112 H N 0.110 119.144 119.070 -0.059 0.000 2.672 112 H HA 0.079 4.635 4.556 0.001 0.000 0.277 112 H C 0.248 175.554 175.328 -0.038 0.000 1.074 112 H CA -0.229 55.791 56.048 -0.046 0.000 1.173 112 H CB 0.359 30.091 29.762 -0.049 0.000 1.558 112 H HN -0.066 nan 8.280 nan 0.000 0.539 113 V N 0.324 120.261 119.914 0.038 0.000 2.694 113 V HA -0.019 4.101 4.120 0.001 0.000 0.306 113 V C 0.855 176.955 176.094 0.010 0.000 1.054 113 V CA -0.389 61.921 62.300 0.018 0.000 1.161 113 V CB 0.508 32.329 31.823 -0.003 0.000 0.916 113 V HN 0.468 nan 8.190 nan 0.000 0.490 114 N N 1.903 120.609 118.700 0.011 0.000 2.828 114 N HA -0.144 4.596 4.740 0.001 0.000 0.248 114 N C 0.369 175.888 175.510 0.014 0.000 1.044 114 N CA 1.615 54.670 53.050 0.008 0.000 0.851 114 N CB -1.348 37.139 38.487 -0.001 0.000 1.136 114 N HN 1.296 nan 8.380 nan 0.000 0.572 115 G N -1.150 107.669 108.800 0.031 0.000 3.257 115 G HA2 0.749 4.709 3.960 0.001 0.000 0.205 115 G HA3 0.749 4.709 3.960 0.001 0.000 0.205 115 G C -0.424 174.502 174.900 0.044 0.000 1.234 115 G CA 0.492 45.618 45.100 0.043 0.000 0.918 115 G HN 0.349 nan 8.290 nan 0.000 0.602 116 T N -2.638 111.946 114.554 0.050 0.000 2.906 116 T HA 0.747 5.097 4.350 0.001 0.000 0.295 116 T C -0.623 174.053 174.700 -0.041 0.000 1.075 116 T CA -0.672 61.432 62.100 0.007 0.000 1.005 116 T CB 1.988 70.856 68.868 -0.000 0.000 1.136 116 T HN 0.408 nan 8.240 nan 0.000 0.498 117 M N 2.160 121.697 119.600 -0.104 0.000 2.457 117 M HA 0.458 4.938 4.480 0.001 0.000 0.300 117 M C 0.309 176.544 176.300 -0.108 0.000 1.141 117 M CA -0.845 54.338 55.300 -0.194 0.000 0.901 117 M CB 2.795 35.214 32.600 -0.303 0.000 1.687 117 M HN 1.008 nan 8.290 nan 0.000 0.449 118 T N -0.849 113.652 114.554 -0.088 0.000 2.828 118 T HA 0.346 4.697 4.350 0.001 0.000 0.290 118 T C 1.071 175.743 174.700 -0.047 0.000 1.019 118 T CA -0.661 61.413 62.100 -0.043 0.000 1.031 118 T CB 0.694 69.555 68.868 -0.012 0.000 1.001 118 T HN 0.659 nan 8.240 nan 0.000 0.531 119 L N 1.150 122.361 121.223 -0.020 0.000 2.131 119 L HA -0.049 4.291 4.340 0.001 0.000 0.210 119 L C 3.138 180.004 176.870 -0.006 0.000 1.092 119 L CA 1.527 56.355 54.840 -0.019 0.000 0.759 119 L CB -0.996 41.064 42.059 0.001 0.000 0.903 119 L HN 0.966 nan 8.230 nan 0.000 0.435 120 A N -0.043 122.812 122.820 0.059 0.000 1.877 120 A HA -0.230 4.090 4.320 0.001 0.000 0.216 120 A C 2.173 179.760 177.584 0.004 0.000 1.186 120 A CA 1.702 53.831 52.037 0.153 0.000 0.620 120 A CB -0.425 18.716 19.000 0.235 0.000 0.822 120 A HN 0.442 nan 8.150 nan 0.000 0.443 121 E N -0.309 119.871 120.200 -0.033 0.000 2.110 121 E HA -0.148 4.203 4.350 0.001 0.000 0.193 121 E C 1.948 178.446 176.600 -0.170 0.000 0.988 121 E CA 1.146 57.487 56.400 -0.098 0.000 0.804 121 E CB -0.282 29.334 29.700 -0.140 0.000 0.745 121 E HN 0.632 nan 8.360 nan 0.000 0.458 122 L N 0.534 121.658 121.223 -0.165 0.000 2.056 122 L HA -0.155 4.185 4.340 0.001 0.000 0.207 122 L C 2.526 179.256 176.870 -0.233 0.000 1.078 122 L CA 0.803 55.542 54.840 -0.168 0.000 0.749 122 L CB -0.225 41.761 42.059 -0.123 0.000 0.901 122 L HN 0.027 nan 8.230 nan 0.000 0.433 123 S N -0.016 115.480 115.700 -0.341 0.000 2.356 123 S HA -0.169 4.302 4.470 0.001 0.000 0.223 123 S C 2.219 176.304 174.600 -0.859 0.000 1.032 123 S CA 1.228 59.067 58.200 -0.601 0.000 1.005 123 S CB -0.345 62.347 63.200 -0.847 0.000 0.867 123 S HN 0.490 nan 8.310 nan 0.000 0.449 124 A N 1.582 123.848 122.820 -0.923 0.000 1.902 124 A HA 0.104 4.424 4.320 0.001 0.000 0.217 124 A C 2.348 179.791 177.584 -0.235 0.000 1.181 124 A CA 1.733 53.334 52.037 -0.727 0.000 0.623 124 A CB -1.076 17.730 19.000 -0.323 0.000 0.818 124 A HN 0.512 nan 8.150 nan 0.000 0.443 125 A N -0.146 122.590 122.820 -0.141 0.000 1.898 125 A HA 0.185 4.505 4.320 0.001 0.000 0.216 125 A C 2.522 180.124 177.584 0.030 0.000 1.181 125 A CA 2.064 54.108 52.037 0.013 0.000 0.620 125 A CB -1.060 17.895 19.000 -0.076 0.000 0.819 125 A HN 1.036 nan 8.150 nan 0.000 0.442 126 A N -0.240 122.537 122.820 -0.071 0.000 1.865 126 A HA -0.073 4.247 4.320 0.001 0.000 0.217 126 A C 2.210 179.783 177.584 -0.019 0.000 1.191 126 A CA 1.642 53.658 52.037 -0.035 0.000 0.623 126 A CB -0.632 18.326 19.000 -0.071 0.000 0.826 126 A HN 0.468 nan 8.150 nan 0.000 0.444 127 L N -1.367 119.795 121.223 -0.101 0.000 2.072 127 L HA -0.164 4.177 4.340 0.001 0.000 0.205 127 L C 2.791 179.644 176.870 -0.029 0.000 1.079 127 L CA 1.407 56.214 54.840 -0.055 0.000 0.752 127 L CB -0.434 41.572 42.059 -0.088 0.000 0.906 127 L HN 0.472 nan 8.230 nan 0.000 0.436 128 Q N -1.747 118.017 119.800 -0.060 0.000 2.376 128 Q HA -0.025 4.315 4.340 0.001 0.000 0.206 128 Q C 0.962 176.730 176.000 -0.387 0.000 0.921 128 Q CA 0.817 56.513 55.803 -0.179 0.000 0.911 128 Q CB 0.448 29.072 28.738 -0.190 0.000 1.032 128 Q HN 0.502 nan 8.270 nan 0.000 0.510 129 Y N -1.334 118.984 120.300 0.029 0.000 2.527 129 Y HA 0.244 4.794 4.550 0.000 0.000 0.247 129 Y C 0.706 176.698 175.900 0.154 0.000 1.138 129 Y CA -0.246 57.899 58.100 0.075 0.000 1.228 129 Y CB 1.229 39.704 38.460 0.025 0.000 1.252 129 Y HN -0.182 nan 8.280 nan 0.000 0.531 130 S N 1.575 117.403 115.700 0.213 0.000 3.641 130 S HA -0.216 4.255 4.470 0.001 0.000 0.346 130 S C -0.199 174.571 174.600 0.284 0.000 1.074 130 S CA 0.585 58.914 58.200 0.215 0.000 1.026 130 S CB -1.259 62.060 63.200 0.198 0.000 0.908 130 S HN 0.568 nan 8.310 nan 0.000 0.479 131 D N 0.773 121.276 120.400 0.172 0.000 2.382 131 D HA 0.135 4.776 4.640 0.001 0.000 0.259 131 D C 1.194 177.539 176.300 0.075 0.000 1.224 131 D CA -0.145 53.897 54.000 0.069 0.000 0.894 131 D CB 0.401 41.190 40.800 -0.018 0.000 1.127 131 D HN 0.360 nan 8.370 nan 0.000 0.487 132 N N 2.074 120.836 118.700 0.103 0.000 2.300 132 N HA -0.088 4.653 4.740 0.001 0.000 0.179 132 N C 1.523 177.057 175.510 0.040 0.000 1.016 132 N CA 0.693 53.796 53.050 0.088 0.000 0.876 132 N CB 0.002 38.563 38.487 0.122 0.000 0.979 132 N HN 0.419 nan 8.380 nan 0.000 0.432 133 T N 0.871 115.433 114.554 0.014 0.000 2.746 133 T HA -0.056 4.295 4.350 0.001 0.000 0.267 133 T C 1.968 176.660 174.700 -0.014 0.000 1.039 133 T CA 1.337 63.436 62.100 -0.003 0.000 1.142 133 T CB -0.307 68.551 68.868 -0.017 0.000 0.866 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.596 124.400 122.820 -0.026 0.000 1.908 134 A HA -0.139 4.181 4.320 0.001 0.000 0.218 134 A C 2.256 179.821 177.584 -0.031 0.000 1.181 134 A CA 2.095 54.105 52.037 -0.045 0.000 0.627 134 A CB -0.738 18.224 19.000 -0.064 0.000 0.818 134 A HN 0.435 nan 8.150 nan 0.000 0.445 135 M N 0.622 120.218 119.600 -0.006 0.000 2.108 135 M HA -0.162 4.318 4.480 0.001 0.000 0.261 135 M C 1.386 177.692 176.300 0.010 0.000 1.066 135 M CA 2.096 57.401 55.300 0.008 0.000 1.107 135 M CB -0.879 31.742 32.600 0.034 0.000 1.356 135 M HN 0.393 nan 8.290 nan 0.000 0.406 136 N N 0.174 118.880 118.700 0.011 0.000 2.223 136 N HA -0.133 4.607 4.740 0.001 0.000 0.185 136 N C 1.499 177.010 175.510 0.002 0.000 1.016 136 N CA 1.092 54.149 53.050 0.012 0.000 0.863 136 N CB -0.315 38.179 38.487 0.012 0.000 0.983 136 N HN 0.354 nan 8.380 nan 0.000 0.429 137 K N 0.820 121.214 120.400 -0.010 0.000 2.103 137 K HA 0.068 4.388 4.320 0.001 0.000 0.204 137 K C 2.111 178.700 176.600 -0.019 0.000 1.052 137 K CA 0.358 56.635 56.287 -0.018 0.000 0.945 137 K CB -0.480 32.001 32.500 -0.031 0.000 0.722 137 K HN 0.268 nan 8.250 nan 0.000 0.443 138 L N 0.430 121.639 121.223 -0.023 0.000 2.046 138 L HA -0.126 4.215 4.340 0.001 0.000 0.208 138 L C 2.411 179.277 176.870 -0.007 0.000 1.077 138 L CA 1.067 55.892 54.840 -0.024 0.000 0.747 138 L CB -0.524 41.516 42.059 -0.032 0.000 0.896 138 L HN 0.043 nan 8.230 nan 0.000 0.432 139 I N 0.167 120.743 120.570 0.010 0.000 2.226 139 I HA -0.289 3.882 4.170 0.001 0.000 0.245 139 I C 2.833 178.962 176.117 0.019 0.000 1.100 139 I CA 1.228 62.543 61.300 0.026 0.000 1.374 139 I CB -0.480 37.543 38.000 0.038 0.000 1.057 139 I HN 0.206 nan 8.210 nan 0.000 0.413 140 A N 0.264 123.091 122.820 0.011 0.000 1.933 140 A HA -0.286 4.035 4.320 0.001 0.000 0.218 140 A C 2.241 179.828 177.584 0.005 0.000 1.175 140 A CA 1.917 53.959 52.037 0.009 0.000 0.628 140 A CB -0.619 18.383 19.000 0.004 0.000 0.814 140 A HN 0.448 nan 8.150 nan 0.000 0.444 141 Q N 0.062 119.861 119.800 -0.002 0.000 2.226 141 Q HA -0.035 4.306 4.340 0.001 0.000 0.204 141 Q C 1.398 177.396 176.000 -0.004 0.000 0.975 141 Q CA 1.583 57.382 55.803 -0.006 0.000 0.866 141 Q CB -0.539 28.189 28.738 -0.016 0.000 0.915 141 Q HN 0.640 nan 8.270 nan 0.000 0.440 142 L N -1.582 119.642 121.223 0.001 0.000 2.592 142 L HA 0.343 4.684 4.340 0.001 0.000 0.227 142 L C 1.228 178.113 176.870 0.025 0.000 1.127 142 L CA 0.383 55.228 54.840 0.009 0.000 0.884 142 L CB 0.086 42.151 42.059 0.009 0.000 1.065 142 L HN 0.457 nan 8.230 nan 0.000 0.457 143 G N -0.504 108.309 108.800 0.022 0.000 2.194 143 G HA2 -0.051 3.909 3.960 0.001 0.000 0.236 143 G HA3 -0.051 3.909 3.960 0.001 0.000 0.236 143 G C 0.509 175.426 174.900 0.029 0.000 0.987 143 G CA -0.212 44.903 45.100 0.025 0.000 0.635 143 G HN 0.854 nan 8.290 nan 0.000 0.520 144 G N -1.564 107.257 108.800 0.035 0.000 2.347 144 G HA2 0.437 4.397 3.960 0.001 0.000 0.477 144 G HA3 0.437 4.397 3.960 0.001 0.000 0.477 144 G C -1.478 173.456 174.900 0.057 0.000 1.349 144 G CA 0.245 45.369 45.100 0.039 0.000 1.000 144 G HN 0.333 nan 8.290 nan 0.000 0.605 145 P HA -0.053 nan 4.420 nan 0.000 0.216 145 P C 2.068 179.433 177.300 0.109 0.000 1.153 145 P CA 2.314 65.463 63.100 0.081 0.000 0.858 145 P CB -0.036 31.697 31.700 0.055 0.000 0.789 146 G N -0.666 108.185 108.800 0.085 0.000 2.470 146 G HA2 -0.192 3.768 3.960 0.001 0.000 0.220 146 G HA3 -0.192 3.768 3.960 0.001 0.000 0.220 146 G C 1.726 176.692 174.900 0.110 0.000 1.121 146 G CA 0.824 45.981 45.100 0.094 0.000 0.766 146 G HN 0.377 nan 8.290 nan 0.000 0.553 147 G N 0.407 109.266 108.800 0.098 0.000 2.422 147 G HA2 -0.093 3.867 3.960 0.001 0.000 0.218 147 G HA3 -0.093 3.867 3.960 0.001 0.000 0.218 147 G C 1.701 176.683 174.900 0.138 0.000 1.140 147 G CA 1.141 46.301 45.100 0.099 0.000 0.775 147 G HN 0.326 nan 8.290 nan 0.000 0.545 148 V N 0.962 120.974 119.914 0.164 0.000 2.379 148 V HA -0.144 3.977 4.120 0.001 0.000 0.245 148 V C 3.093 179.344 176.094 0.262 0.000 1.044 148 V CA 2.228 64.654 62.300 0.211 0.000 1.036 148 V CB -1.032 30.953 31.823 0.269 0.000 0.664 148 V HN 0.348 nan 8.190 nan 0.000 0.453 149 T N 0.830 115.586 114.554 0.337 0.000 2.720 149 T HA -0.185 4.166 4.350 0.001 0.000 0.268 149 T C 2.102 176.911 174.700 0.181 0.000 1.037 149 T CA 1.707 64.016 62.100 0.347 0.000 1.144 149 T CB -0.477 68.553 68.868 0.270 0.000 0.864 149 T HN 0.566 nan 8.240 nan 0.000 0.444 150 A N 1.090 124.000 122.820 0.150 0.000 1.940 150 A HA -0.054 4.267 4.320 0.001 0.000 0.219 150 A C 2.013 179.658 177.584 0.103 0.000 1.176 150 A CA 1.437 53.539 52.037 0.108 0.000 0.631 150 A CB -0.956 18.107 19.000 0.104 0.000 0.814 150 A HN 0.495 nan 8.150 nan 0.000 0.446 151 F N 1.074 121.018 119.950 -0.009 0.000 2.134 151 F HA -0.032 4.495 4.527 0.001 0.000 0.299 151 F C 2.485 178.236 175.800 -0.081 0.000 1.097 151 F CA 1.026 59.001 58.000 -0.042 0.000 1.264 151 F CB -0.588 38.379 39.000 -0.054 0.000 1.001 151 F HN 0.251 nan 8.300 nan 0.000 0.479 152 A N 1.171 123.843 122.820 -0.246 0.000 1.892 152 A HA -0.223 4.097 4.320 0.001 0.000 0.218 152 A C 2.342 179.775 177.584 -0.252 0.000 1.188 152 A CA 1.795 53.608 52.037 -0.373 0.000 0.631 152 A CB -0.690 18.111 19.000 -0.332 0.000 0.822 152 A HN 0.362 nan 8.150 nan 0.000 0.447 153 R N -0.455 119.977 120.500 -0.113 0.000 2.096 153 R HA -0.070 4.270 4.340 0.001 0.000 0.235 153 R C 2.344 178.573 176.300 -0.118 0.000 1.127 153 R CA 1.395 57.452 56.100 -0.071 0.000 0.968 153 R CB -1.264 29.031 30.300 -0.008 0.000 0.861 153 R HN 0.549 nan 8.270 nan 0.000 0.440 154 A N 1.619 124.341 122.820 -0.163 0.000 2.067 154 A HA -0.081 4.239 4.320 0.001 0.000 0.219 154 A C 1.976 179.429 177.584 -0.219 0.000 1.158 154 A CA 1.181 53.126 52.037 -0.153 0.000 0.661 154 A CB -0.491 18.448 19.000 -0.102 0.000 0.801 154 A HN 0.461 nan 8.150 nan 0.000 0.452 155 I N -5.371 114.982 120.570 -0.362 0.000 3.891 155 I HA 0.540 4.710 4.170 0.001 0.000 0.331 155 I C 0.982 176.985 176.117 -0.189 0.000 1.406 155 I CA 0.467 61.581 61.300 -0.310 0.000 1.139 155 I CB -0.015 37.697 38.000 -0.479 0.000 1.056 155 I HN 0.277 nan 8.210 nan 0.000 0.399 156 G N 1.417 110.130 108.800 -0.144 0.000 2.141 156 G HA2 -0.266 3.694 3.960 0.001 0.000 0.231 156 G HA3 -0.266 3.694 3.960 0.001 0.000 0.231 156 G C -0.224 174.638 174.900 -0.064 0.000 0.984 156 G CA 0.242 45.293 45.100 -0.083 0.000 0.660 156 G HN 0.572 nan 8.290 nan 0.000 0.525 157 D N 0.761 121.112 120.400 -0.082 0.000 2.380 157 D HA 0.416 5.056 4.640 0.001 0.000 0.230 157 D C 1.261 177.571 176.300 0.017 0.000 1.154 157 D CA -0.348 53.636 54.000 -0.027 0.000 0.859 157 D CB 0.513 41.285 40.800 -0.045 0.000 1.045 157 D HN 0.510 nan 8.370 nan 0.000 0.495 158 E N 1.352 121.572 120.200 0.033 0.000 2.478 158 E HA 0.016 4.366 4.350 0.001 0.000 0.194 158 E C 0.906 177.550 176.600 0.073 0.000 1.045 158 E CA 0.360 56.786 56.400 0.044 0.000 0.868 158 E CB 0.630 30.346 29.700 0.026 0.000 0.885 158 E HN 0.375 nan 8.360 nan 0.000 0.505 159 T N 0.472 115.089 114.554 0.105 0.000 3.045 159 T HA 0.038 4.388 4.350 0.001 0.000 0.239 159 T C 0.343 175.136 174.700 0.155 0.000 1.008 159 T CA -0.356 61.811 62.100 0.111 0.000 1.143 159 T CB -0.141 68.791 68.868 0.107 0.000 0.894 159 T HN 0.097 nan 8.240 nan 0.000 0.451 160 F N 5.242 125.220 119.950 0.045 0.000 2.635 160 F HA 0.141 4.668 4.527 0.000 0.000 0.379 160 F C 0.579 176.406 175.800 0.046 0.000 1.094 160 F CA -0.394 57.640 58.000 0.058 0.000 1.300 160 F CB 0.368 39.406 39.000 0.063 0.000 1.035 160 F HN 0.064 nan 8.300 nan 0.000 0.581 161 R N 6.184 126.426 120.500 -0.429 0.000 2.533 161 R HA 0.660 5.000 4.340 0.001 0.000 0.288 161 R C -2.350 173.634 176.300 -0.527 0.000 1.039 161 R CA -1.208 54.726 56.100 -0.276 0.000 0.909 161 R CB 1.417 31.656 30.300 -0.102 0.000 1.195 161 R HN 0.645 nan 8.270 nan 0.000 0.438 162 L N 2.674 123.746 121.223 -0.251 0.000 2.313 162 L HA 0.401 4.742 4.340 0.001 0.000 0.283 162 L C -0.248 176.608 176.870 -0.024 0.000 1.013 162 L CA 0.143 54.903 54.840 -0.133 0.000 0.816 162 L CB 1.642 43.747 42.059 0.077 0.000 1.236 162 L HN 0.811 nan 8.230 nan 0.000 0.419 163 D N 3.449 123.824 120.400 -0.042 0.000 2.473 163 D HA 0.186 4.827 4.640 0.001 0.000 0.230 163 D C 0.246 176.543 176.300 -0.004 0.000 1.097 163 D CA 0.230 54.219 54.000 -0.018 0.000 0.861 163 D CB 1.085 41.864 40.800 -0.036 0.000 1.114 163 D HN 0.433 nan 8.370 nan 0.000 0.500 164 R N 0.332 120.828 120.500 -0.006 0.000 2.855 164 R HA 0.395 4.735 4.340 0.001 0.000 0.266 164 R C -0.059 176.250 176.300 0.014 0.000 1.034 164 R CA -0.547 55.555 56.100 0.003 0.000 0.944 164 R CB 1.882 32.180 30.300 -0.004 0.000 1.219 164 R HN -0.067 nan 8.270 nan 0.000 0.474 165 T N -1.696 112.869 114.554 0.018 0.000 2.849 165 T HA 0.294 4.644 4.350 0.001 0.000 0.276 165 T C 0.116 174.830 174.700 0.024 0.000 0.971 165 T CA -0.950 61.164 62.100 0.024 0.000 0.949 165 T CB 0.751 69.633 68.868 0.022 0.000 1.093 165 T HN 0.239 nan 8.240 nan 0.000 0.545 166 E N 2.102 122.320 120.200 0.029 0.000 2.354 166 E HA 0.195 4.545 4.350 0.001 0.000 0.269 166 E C -1.561 175.057 176.600 0.030 0.000 1.036 166 E CA -2.054 54.366 56.400 0.034 0.000 0.876 166 E CB 1.124 30.851 29.700 0.044 0.000 1.009 166 E HN 0.517 nan 8.360 nan 0.000 0.416 167 P HA -0.003 nan 4.420 nan 0.000 0.261 167 P C 0.994 178.308 177.300 0.024 0.000 1.268 167 P CA 0.498 63.618 63.100 0.033 0.000 0.833 167 P CB 0.176 31.898 31.700 0.037 0.000 1.231 168 T N -1.080 113.485 114.554 0.018 0.000 3.007 168 T HA -0.120 4.231 4.350 0.001 0.000 0.270 168 T C 1.692 176.396 174.700 0.006 0.000 1.107 168 T CA 0.817 62.924 62.100 0.013 0.000 1.118 168 T CB -1.302 67.572 68.868 0.010 0.000 0.889 168 T HN 0.074 nan 8.240 nan 0.000 0.506 169 L N -0.137 121.089 121.223 0.005 0.000 2.549 169 L HA 0.257 4.597 4.340 0.001 0.000 0.230 169 L C 1.382 178.245 176.870 -0.012 0.000 1.162 169 L CA 1.153 55.987 54.840 -0.009 0.000 0.834 169 L CB -1.053 41.001 42.059 -0.008 0.000 0.947 169 L HN 0.099 nan 8.230 nan 0.000 0.452 170 N N -0.019 118.684 118.700 0.004 0.000 2.268 170 N HA 0.000 4.740 4.740 0.001 0.000 0.204 170 N C 1.431 176.958 175.510 0.028 0.000 1.124 170 N CA 0.921 53.976 53.050 0.009 0.000 0.838 170 N CB 0.082 38.577 38.487 0.014 0.000 0.994 170 N HN 0.655 nan 8.380 nan 0.000 0.489 171 T N -1.265 113.307 114.554 0.029 0.000 2.833 171 T HA -0.056 4.294 4.350 0.001 0.000 0.269 171 T C 1.322 176.091 174.700 0.115 0.000 1.054 171 T CA 0.995 63.136 62.100 0.068 0.000 1.135 171 T CB -0.230 68.667 68.868 0.048 0.000 0.869 171 T HN 0.227 nan 8.240 nan 0.000 0.466 172 A N 0.753 123.589 122.820 0.025 0.000 2.822 172 A HA -0.134 4.187 4.320 0.001 0.000 0.287 172 A C 0.360 177.819 177.584 -0.208 0.000 1.479 172 A CA 0.679 52.700 52.037 -0.025 0.000 0.779 172 A CB -2.753 16.283 19.000 0.060 0.000 1.022 172 A HN 0.750 nan 8.150 nan 0.000 0.532 173 I N 0.572 120.995 120.570 -0.245 0.000 2.533 173 I HA 0.184 4.354 4.170 0.001 0.000 0.284 173 I C -1.703 174.122 176.117 -0.487 0.000 1.109 173 I CA -1.717 59.288 61.300 -0.491 0.000 1.412 173 I CB 0.477 38.355 38.000 -0.203 0.000 1.396 173 I HN 0.114 nan 8.210 nan 0.000 0.543 174 P HA 0.020 nan 4.420 nan 0.000 0.262 174 P C 0.852 177.991 177.300 -0.268 0.000 1.182 174 P CA 0.687 63.545 63.100 -0.404 0.000 0.761 174 P CB 0.616 32.093 31.700 -0.372 0.000 0.795 175 G N 2.000 110.664 108.800 -0.225 0.000 2.225 175 G HA2 -0.237 3.723 3.960 0.001 0.000 0.254 175 G HA3 -0.237 3.723 3.960 0.001 0.000 0.254 175 G C 0.203 175.017 174.900 -0.144 0.000 0.988 175 G CA 0.065 45.064 45.100 -0.168 0.000 0.625 175 G HN 0.642 nan 8.290 nan 0.000 0.527 176 D N 1.481 121.787 120.400 -0.156 0.000 2.343 176 D HA 0.413 5.053 4.640 0.001 0.000 0.255 176 D C -0.175 176.055 176.300 -0.117 0.000 1.187 176 D CA -1.571 52.355 54.000 -0.122 0.000 0.875 176 D CB 1.432 42.158 40.800 -0.122 0.000 1.136 176 D HN 0.205 nan 8.370 nan 0.000 0.469 177 P HA -0.001 nan 4.420 nan 0.000 0.236 177 P C 0.085 177.331 177.300 -0.091 0.000 1.177 177 P CA 0.091 63.138 63.100 -0.089 0.000 0.773 177 P CB 0.400 32.059 31.700 -0.069 0.000 0.878 178 R N 1.842 122.291 120.500 -0.086 0.000 2.522 178 R HA 0.026 4.366 4.340 0.001 0.000 0.284 178 R C 0.223 176.456 176.300 -0.111 0.000 1.032 178 R CA 0.229 56.278 56.100 -0.086 0.000 1.049 178 R CB -0.380 29.881 30.300 -0.065 0.000 0.956 178 R HN 0.128 nan 8.270 nan 0.000 0.422 179 D N 0.426 120.739 120.400 -0.145 0.000 2.746 179 D HA -0.150 4.491 4.640 0.001 0.000 0.236 179 D C -0.232 175.946 176.300 -0.205 0.000 1.129 179 D CA 1.695 55.581 54.000 -0.189 0.000 0.691 179 D CB -1.081 39.647 40.800 -0.121 0.000 1.077 179 D HN 0.739 nan 8.370 nan 0.000 0.432 180 T N -3.791 110.637 114.554 -0.209 0.000 2.930 180 T HA 0.753 5.104 4.350 0.001 0.000 0.290 180 T C 0.040 174.664 174.700 -0.126 0.000 1.052 180 T CA -0.442 61.572 62.100 -0.144 0.000 1.017 180 T CB 3.551 72.363 68.868 -0.093 0.000 1.137 180 T HN 0.046 nan 8.240 nan 0.000 0.511 181 T N -0.053 114.518 114.554 0.028 0.000 2.671 181 T HA 0.718 5.068 4.350 0.001 0.000 0.300 181 T C -0.949 173.911 174.700 0.267 0.000 1.238 181 T CA -0.222 61.963 62.100 0.142 0.000 1.020 181 T CB 1.357 70.364 68.868 0.232 0.000 1.503 181 T HN 1.221 nan 8.240 nan 0.000 0.497 182 T N 0.200 114.907 114.554 0.256 0.000 2.925 182 T HA 0.580 4.930 4.350 0.001 0.000 0.285 182 T C -2.129 172.705 174.700 0.223 0.000 1.021 182 T CA -1.739 60.532 62.100 0.284 0.000 1.042 182 T CB 1.312 70.284 68.868 0.174 0.000 1.037 182 T HN 0.270 nan 8.240 nan 0.000 0.481 183 P HA -0.100 nan 4.420 nan 0.000 0.215 183 P C 1.708 178.984 177.300 -0.039 0.000 1.153 183 P CA 0.850 63.899 63.100 -0.085 0.000 0.853 183 P CB 0.073 31.704 31.700 -0.115 0.000 0.788 184 R N -0.098 120.413 120.500 0.018 0.000 2.083 184 R HA -0.158 4.182 4.340 0.001 0.000 0.237 184 R C 2.069 178.379 176.300 0.017 0.000 1.137 184 R CA 1.992 58.098 56.100 0.011 0.000 0.951 184 R CB -0.943 29.372 30.300 0.024 0.000 0.851 184 R HN 0.082 nan 8.270 nan 0.000 0.434 185 A N 0.614 123.465 122.820 0.052 0.000 1.898 185 A HA -0.189 4.131 4.320 0.001 0.000 0.216 185 A C 2.069 179.692 177.584 0.065 0.000 1.181 185 A CA 1.516 53.591 52.037 0.064 0.000 0.620 185 A CB -0.433 18.629 19.000 0.103 0.000 0.819 185 A HN 0.414 nan 8.150 nan 0.000 0.442 186 M N 0.033 119.681 119.600 0.079 0.000 2.175 186 M HA 0.068 4.549 4.480 0.001 0.000 0.264 186 M C 2.114 178.415 176.300 0.002 0.000 1.063 186 M CA 1.442 56.787 55.300 0.076 0.000 1.119 186 M CB -0.581 32.081 32.600 0.103 0.000 1.377 186 M HN 0.373 nan 8.290 nan 0.000 0.415 187 A N -0.665 122.130 122.820 -0.042 0.000 1.877 187 A HA -0.221 4.099 4.320 0.001 0.000 0.216 187 A C 2.074 179.633 177.584 -0.042 0.000 1.186 187 A CA 1.961 53.963 52.037 -0.058 0.000 0.620 187 A CB -0.915 18.042 19.000 -0.073 0.000 0.822 187 A HN 0.580 nan 8.150 nan 0.000 0.443 188 Q N -0.302 119.481 119.800 -0.029 0.000 2.050 188 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 188 Q C 2.019 177.999 176.000 -0.032 0.000 0.980 188 Q CA 2.694 58.478 55.803 -0.031 0.000 0.840 188 Q CB -1.018 27.707 28.738 -0.021 0.000 0.898 188 Q HN 0.537 nan 8.270 nan 0.000 0.424 189 T N 0.813 115.355 114.554 -0.019 0.000 2.708 189 T HA -0.126 4.224 4.350 0.001 0.000 0.266 189 T C 1.571 176.263 174.700 -0.013 0.000 1.037 189 T CA 1.237 63.321 62.100 -0.026 0.000 1.146 189 T CB -0.403 68.453 68.868 -0.020 0.000 0.865 189 T HN 0.253 nan 8.240 nan 0.000 0.435 190 L N 1.431 122.652 121.223 -0.003 0.000 2.083 190 L HA 0.008 4.348 4.340 0.001 0.000 0.209 190 L C 2.523 179.380 176.870 -0.022 0.000 1.083 190 L CA 1.649 56.490 54.840 0.001 0.000 0.752 190 L CB -0.541 41.515 42.059 -0.004 0.000 0.899 190 L HN 0.043 nan 8.230 nan 0.000 0.433 191 R N -0.736 119.736 120.500 -0.047 0.000 2.080 191 R HA -0.172 4.169 4.340 0.001 0.000 0.236 191 R C 2.114 178.381 176.300 -0.055 0.000 1.137 191 R CA 1.739 57.799 56.100 -0.066 0.000 0.943 191 R CB -0.336 29.918 30.300 -0.077 0.000 0.846 191 R HN 0.499 nan 8.270 nan 0.000 0.431 192 Q N 0.465 120.237 119.800 -0.048 0.000 2.124 192 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 192 Q C 2.314 178.308 176.000 -0.011 0.000 0.977 192 Q CA 1.180 56.955 55.803 -0.046 0.000 0.850 192 Q CB -0.221 28.487 28.738 -0.050 0.000 0.901 192 Q HN 0.416 nan 8.270 nan 0.000 0.429 193 L N 0.186 121.419 121.223 0.016 0.000 2.109 193 L HA -0.123 4.217 4.340 0.001 0.000 0.207 193 L C 2.421 179.330 176.870 0.065 0.000 1.086 193 L CA 1.729 56.608 54.840 0.064 0.000 0.760 193 L CB -0.472 41.643 42.059 0.093 0.000 0.910 193 L HN 0.324 nan 8.230 nan 0.000 0.437 194 T N -4.196 110.384 114.554 0.044 0.000 3.023 194 T HA 0.159 4.509 4.350 0.001 0.000 0.249 194 T C 1.539 176.275 174.700 0.061 0.000 1.050 194 T CA 0.117 62.257 62.100 0.067 0.000 1.088 194 T CB 0.163 69.071 68.868 0.067 0.000 0.946 194 T HN 0.166 nan 8.240 nan 0.000 0.480 195 L N 0.000 121.225 121.223 0.003 0.000 2.717 195 L HA 0.506 4.846 4.340 0.001 0.000 0.239 195 L C 1.726 178.549 176.870 -0.078 0.000 1.086 195 L CA -0.051 54.780 54.840 -0.016 0.000 0.897 195 L CB 0.112 42.134 42.059 -0.061 0.000 1.214 195 L HN 0.393 nan 8.230 nan 0.000 0.508 196 G N -1.363 107.371 108.800 -0.110 0.000 2.695 196 G HA2 0.198 4.159 3.960 0.001 0.000 0.213 196 G HA3 0.198 4.159 3.960 0.001 0.000 0.213 196 G C -0.301 174.500 174.900 -0.164 0.000 1.406 196 G CA -0.316 44.631 45.100 -0.255 0.000 1.049 196 G HN 0.291 nan 8.290 nan 0.000 0.573 197 H N -0.429 118.647 119.070 0.009 0.000 2.486 197 H HA 0.378 4.935 4.556 0.000 0.000 0.284 197 H C 1.872 177.210 175.328 0.017 0.000 1.103 197 H CA 0.037 56.092 56.048 0.013 0.000 1.089 197 H CB 0.921 30.687 29.762 0.006 0.000 1.603 197 H HN 0.411 nan 8.280 nan 0.000 0.557 198 A N 0.714 123.595 122.820 0.102 0.000 1.969 198 A HA 0.013 4.333 4.320 0.001 0.000 0.218 198 A C 0.784 178.444 177.584 0.128 0.000 1.169 198 A CA 0.861 52.944 52.037 0.077 0.000 0.635 198 A CB 0.020 19.041 19.000 0.035 0.000 0.810 198 A HN 0.267 nan 8.150 nan 0.000 0.445 199 L N -1.833 119.469 121.223 0.132 0.000 2.319 199 L HA 0.590 4.930 4.340 0.001 0.000 0.267 199 L C 0.938 177.864 176.870 0.092 0.000 1.011 199 L CA -0.982 53.931 54.840 0.122 0.000 0.818 199 L CB 1.482 43.608 42.059 0.112 0.000 1.316 199 L HN 0.234 nan 8.230 nan 0.000 0.432 200 G N -0.083 108.755 108.800 0.063 0.000 2.614 200 G HA2 0.018 3.978 3.960 0.001 0.000 0.239 200 G HA3 0.018 3.978 3.960 0.001 0.000 0.239 200 G C 0.647 175.567 174.900 0.034 0.000 1.240 200 G CA -0.058 45.064 45.100 0.037 0.000 0.842 200 G HN 0.800 nan 8.290 nan 0.000 0.584 201 E N 0.087 120.300 120.200 0.023 0.000 2.058 201 E HA -0.145 4.205 4.350 0.001 0.000 0.194 201 E C 2.542 179.139 176.600 -0.004 0.000 0.997 201 E CA 2.231 58.644 56.400 0.021 0.000 0.801 201 E CB -0.630 29.078 29.700 0.013 0.000 0.746 201 E HN 0.435 nan 8.360 nan 0.000 0.450 202 T N 0.473 115.015 114.554 -0.020 0.000 2.746 202 T HA -0.167 4.183 4.350 0.001 0.000 0.267 202 T C 1.715 176.373 174.700 -0.071 0.000 1.039 202 T CA 1.637 63.709 62.100 -0.047 0.000 1.142 202 T CB -0.251 68.591 68.868 -0.044 0.000 0.866 202 T HN 0.193 nan 8.240 nan 0.000 0.444 203 Q N 0.511 120.285 119.800 -0.044 0.000 2.083 203 Q HA 0.094 4.434 4.340 0.001 0.000 0.198 203 Q C 2.354 178.328 176.000 -0.042 0.000 0.969 203 Q CA 1.008 56.780 55.803 -0.050 0.000 0.838 203 Q CB -0.262 28.474 28.738 -0.003 0.000 0.900 203 Q HN 0.368 nan 8.270 nan 0.000 0.436 204 R N 0.195 120.695 120.500 0.000 0.000 2.083 204 R HA -0.147 4.193 4.340 0.001 0.000 0.237 204 R C 1.999 178.294 176.300 -0.008 0.000 1.137 204 R CA 1.502 57.617 56.100 0.025 0.000 0.951 204 R CB -0.349 29.983 30.300 0.054 0.000 0.851 204 R HN 0.299 nan 8.270 nan 0.000 0.434 205 A N 0.619 123.414 122.820 -0.040 0.000 1.902 205 A HA -0.245 4.075 4.320 0.001 0.000 0.217 205 A C 2.068 179.556 177.584 -0.161 0.000 1.181 205 A CA 1.665 53.658 52.037 -0.074 0.000 0.623 205 A CB -0.584 18.370 19.000 -0.077 0.000 0.818 205 A HN 0.473 nan 8.150 nan 0.000 0.443 206 Q N -0.570 119.077 119.800 -0.254 0.000 2.084 206 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 206 Q C 1.851 177.515 176.000 -0.560 0.000 0.978 206 Q CA 1.814 57.294 55.803 -0.538 0.000 0.844 206 Q CB -0.525 27.809 28.738 -0.674 0.000 0.898 206 Q HN 0.517 nan 8.270 nan 0.000 0.426 207 L N -0.634 120.460 121.223 -0.215 0.000 2.046 207 L HA -0.105 4.235 4.340 0.001 0.000 0.208 207 L C 2.099 179.039 176.870 0.117 0.000 1.077 207 L CA 1.569 56.452 54.840 0.071 0.000 0.747 207 L CB -0.736 41.404 42.059 0.134 0.000 0.896 207 L HN 0.166 nan 8.230 nan 0.000 0.432 208 V N -0.705 119.248 119.914 0.065 0.000 2.343 208 V HA -0.296 3.825 4.120 0.001 0.000 0.247 208 V C 2.482 178.623 176.094 0.079 0.000 1.051 208 V CA 2.184 64.560 62.300 0.127 0.000 1.036 208 V CB -1.025 30.885 31.823 0.145 0.000 0.654 208 V HN 0.551 nan 8.190 nan 0.000 0.451 209 T N -1.197 113.335 114.554 -0.037 0.000 2.684 209 T HA -0.227 4.124 4.350 0.001 0.000 0.267 209 T C 1.585 176.336 174.700 0.084 0.000 1.036 209 T CA 1.742 63.811 62.100 -0.052 0.000 1.148 209 T CB -0.326 68.436 68.868 -0.178 0.000 0.863 209 T HN 0.502 nan 8.240 nan 0.000 0.436 210 W N 1.353 122.676 121.300 0.038 0.000 2.355 210 W HA 0.078 4.738 4.660 0.000 0.000 0.309 210 W C 2.156 178.700 176.519 0.042 0.000 1.206 210 W CA 0.286 57.654 57.345 0.039 0.000 1.284 210 W CB -1.364 28.121 29.460 0.042 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.187 121.590 121.223 0.299 0.000 2.046 211 L HA -0.220 4.120 4.340 0.001 0.000 0.208 211 L C 2.330 179.301 176.870 0.168 0.000 1.077 211 L CA 1.461 56.425 54.840 0.207 0.000 0.747 211 L CB -0.854 41.326 42.059 0.202 0.000 0.896 211 L HN -0.090 nan 8.230 nan 0.000 0.432 212 K N -0.146 120.352 120.400 0.164 0.000 2.283 212 K HA -0.056 4.264 4.320 0.001 0.000 0.202 212 K C 1.729 178.382 176.600 0.088 0.000 1.048 212 K CA 0.983 57.344 56.287 0.124 0.000 0.948 212 K CB -0.205 32.334 32.500 0.065 0.000 0.742 212 K HN 0.368 nan 8.250 nan 0.000 0.458 213 G N 1.004 109.864 108.800 0.100 0.000 3.233 213 G HA2 -0.091 3.869 3.960 0.001 0.000 0.227 213 G HA3 -0.091 3.869 3.960 0.001 0.000 0.227 213 G C 0.065 174.974 174.900 0.015 0.000 1.175 213 G CA -0.436 44.706 45.100 0.070 0.000 0.781 213 G HN 0.149 nan 8.290 nan 0.000 0.542 214 N N 0.969 119.682 118.700 0.021 0.000 2.412 214 N HA 0.020 4.760 4.740 0.001 0.000 0.254 214 N C 1.736 177.190 175.510 -0.094 0.000 1.232 214 N CA 1.015 54.039 53.050 -0.043 0.000 0.880 214 N CB 1.093 39.586 38.487 0.009 0.000 1.076 214 N HN 0.058 nan 8.380 nan 0.000 0.458 215 T N -1.893 112.538 114.554 -0.204 0.000 3.044 215 T HA -0.013 4.337 4.350 0.001 0.000 0.250 215 T C 1.286 175.938 174.700 -0.079 0.000 1.081 215 T CA 0.860 62.854 62.100 -0.177 0.000 1.040 215 T CB -0.454 68.213 68.868 -0.335 0.000 0.962 215 T HN 0.567 nan 8.240 nan 0.000 0.506 216 T N -2.210 112.310 114.554 -0.056 0.000 3.069 216 T HA 0.398 4.749 4.350 0.001 0.000 0.252 216 T C 1.784 176.487 174.700 0.004 0.000 1.053 216 T CA 0.308 62.402 62.100 -0.010 0.000 0.964 216 T CB 0.054 68.927 68.868 0.008 0.000 1.005 216 T HN 0.363 nan 8.240 nan 0.000 0.532 217 G N 0.295 109.099 108.800 0.006 0.000 3.126 217 G HA2 0.466 4.427 3.960 0.001 0.000 0.224 217 G HA3 0.466 4.427 3.960 0.001 0.000 0.224 217 G C 1.459 176.368 174.900 0.015 0.000 1.142 217 G CA 0.251 45.362 45.100 0.017 0.000 0.759 217 G HN 0.575 nan 8.290 nan 0.000 0.550 218 A N 0.734 123.560 122.820 0.010 0.000 2.121 218 A HA 0.403 4.723 4.320 0.001 0.000 0.218 218 A C 2.374 179.958 177.584 -0.001 0.000 1.154 218 A CA 1.759 53.800 52.037 0.008 0.000 0.679 218 A CB -0.147 18.857 19.000 0.007 0.000 0.795 218 A HN 0.615 nan 8.150 nan 0.000 0.458 219 A N -1.301 121.518 122.820 -0.002 0.000 2.308 219 A HA 0.458 4.778 4.320 0.001 0.000 0.217 219 A C 1.597 179.171 177.584 -0.016 0.000 1.216 219 A CA 0.841 52.871 52.037 -0.011 0.000 0.864 219 A CB -0.036 18.959 19.000 -0.008 0.000 0.902 219 A HN 0.384 nan 8.150 nan 0.000 0.499 220 S N -0.751 114.944 115.700 -0.008 0.000 4.213 220 S HA 0.343 4.813 4.470 0.001 0.000 0.205 220 S C 1.466 176.056 174.600 -0.017 0.000 1.008 220 S CA -0.094 58.101 58.200 -0.009 0.000 1.742 220 S CB -0.422 62.784 63.200 0.010 0.000 0.754 220 S HN 0.284 nan 8.310 nan 0.000 0.715 221 I N 1.679 122.244 120.570 -0.007 0.000 2.145 221 I HA -0.266 3.905 4.170 0.001 0.000 0.244 221 I C 2.548 178.659 176.117 -0.010 0.000 1.075 221 I CA 1.536 62.828 61.300 -0.012 0.000 1.332 221 I CB -0.313 37.687 38.000 0.000 0.000 1.033 221 I HN 0.344 nan 8.210 nan 0.000 0.410 222 R N 0.398 120.902 120.500 0.007 0.000 2.189 222 R HA -0.064 4.277 4.340 0.001 0.000 0.223 222 R C 2.311 178.598 176.300 -0.021 0.000 1.092 222 R CA 1.072 57.180 56.100 0.013 0.000 0.989 222 R CB -0.365 29.959 30.300 0.041 0.000 0.876 222 R HN 0.374 nan 8.270 nan 0.000 0.457 223 A N 0.473 123.275 122.820 -0.030 0.000 2.067 223 A HA -0.042 4.278 4.320 0.001 0.000 0.219 223 A C 2.070 179.609 177.584 -0.075 0.000 1.158 223 A CA 1.521 53.529 52.037 -0.047 0.000 0.661 223 A CB -0.464 18.512 19.000 -0.041 0.000 0.801 223 A HN 0.436 nan 8.150 nan 0.000 0.452 224 G N -1.159 107.591 108.800 -0.083 0.000 3.042 224 G HA2 0.406 4.366 3.960 0.001 0.000 0.212 224 G HA3 0.406 4.366 3.960 0.001 0.000 0.212 224 G C 0.383 175.179 174.900 -0.175 0.000 1.166 224 G CA -0.234 44.798 45.100 -0.113 0.000 0.767 224 G HN 0.361 nan 8.290 nan 0.000 0.546 225 L N 0.662 121.769 121.223 -0.194 0.000 2.344 225 L HA 0.392 4.732 4.340 0.001 0.000 0.272 225 L C -2.182 174.403 176.870 -0.475 0.000 1.035 225 L CA -2.199 52.419 54.840 -0.371 0.000 0.807 225 L CB 1.597 43.545 42.059 -0.186 0.000 1.237 225 L HN -0.172 nan 8.230 nan 0.000 0.442 226 P HA -0.013 nan 4.420 nan 0.000 0.264 226 P C 0.700 177.772 177.300 -0.381 0.000 1.183 226 P CA -0.034 62.661 63.100 -0.676 0.000 0.763 226 P CB 0.530 31.605 31.700 -1.042 0.000 0.807 227 T N -1.442 113.011 114.554 -0.169 0.000 2.881 227 T HA -0.170 4.181 4.350 0.001 0.000 0.270 227 T C 1.659 176.387 174.700 0.047 0.000 1.068 227 T CA 1.426 63.499 62.100 -0.045 0.000 1.131 227 T CB -0.917 67.933 68.868 -0.029 0.000 0.871 227 T HN 0.445 nan 8.240 nan 0.000 0.479 228 S N -0.654 115.097 115.700 0.086 0.000 2.447 228 S HA -0.006 4.464 4.470 0.001 0.000 0.233 228 S C 0.431 175.241 174.600 0.350 0.000 1.006 228 S CA -0.384 57.934 58.200 0.197 0.000 0.957 228 S CB -0.773 62.556 63.200 0.215 0.000 0.773 228 S HN 0.573 nan 8.310 nan 0.000 0.507 229 W N 3.339 124.666 121.300 0.045 0.000 2.150 229 W HA 0.512 5.172 4.660 0.001 0.000 0.341 229 W C 0.866 177.441 176.519 0.094 0.000 1.276 229 W CA -0.894 56.495 57.345 0.074 0.000 1.238 229 W CB -0.149 29.348 29.460 0.062 0.000 1.128 229 W HN 0.193 nan 8.180 nan 0.000 0.581 230 T N -0.674 114.095 114.554 0.359 0.000 2.932 230 T HA 0.938 5.288 4.350 0.001 0.000 0.289 230 T C -0.649 174.313 174.700 0.437 0.000 1.039 230 T CA -0.785 61.495 62.100 0.300 0.000 1.024 230 T CB 2.250 71.220 68.868 0.171 0.000 1.090 230 T HN 0.768 nan 8.240 nan 0.000 0.496 231 A N 0.298 123.346 122.820 0.380 0.000 2.612 231 A HA 0.907 5.228 4.320 0.001 0.000 0.293 231 A C -0.341 177.448 177.584 0.342 0.000 1.075 231 A CA -0.589 51.686 52.037 0.397 0.000 0.680 231 A CB 1.265 20.403 19.000 0.231 0.000 1.279 231 A HN 1.464 nan 8.150 nan 0.000 0.411 232 G N 0.212 109.217 108.800 0.341 0.000 2.481 232 G HA2 0.723 4.684 3.960 0.001 0.000 0.315 232 G HA3 0.723 4.684 3.960 0.001 0.000 0.315 232 G C -1.444 173.544 174.900 0.145 0.000 1.231 232 G CA 0.084 45.324 45.100 0.234 0.000 0.968 232 G HN 1.109 nan 8.290 nan 0.000 0.482 233 D N -0.493 119.975 120.400 0.114 0.000 2.622 233 D HA 0.505 5.145 4.640 0.001 0.000 0.255 233 D C -1.453 174.896 176.300 0.082 0.000 1.246 233 D CA -0.821 53.229 54.000 0.084 0.000 0.795 233 D CB 2.579 43.419 40.800 0.066 0.000 1.369 233 D HN 0.337 nan 8.370 nan 0.000 0.425 234 K N 0.656 121.105 120.400 0.081 0.000 2.507 234 K HA 0.413 4.733 4.320 0.001 0.000 0.252 234 K C -0.671 175.983 176.600 0.089 0.000 0.943 234 K CA -0.326 56.011 56.287 0.084 0.000 0.808 234 K CB 1.479 34.038 32.500 0.099 0.000 1.142 234 K HN 0.580 nan 8.250 nan 0.000 0.426 235 T N 0.014 114.612 114.554 0.074 0.000 2.847 235 T HA 0.800 5.151 4.350 0.001 0.000 0.279 235 T C 0.394 175.142 174.700 0.080 0.000 0.984 235 T CA -0.595 61.549 62.100 0.075 0.000 0.988 235 T CB 1.492 70.389 68.868 0.048 0.000 1.040 235 T HN 0.576 nan 8.240 nan 0.000 0.528 236 G N -0.366 108.481 108.800 0.078 0.000 2.706 236 G HA2 0.579 4.539 3.960 0.001 0.000 0.297 236 G HA3 0.579 4.539 3.960 0.001 0.000 0.297 236 G C -1.400 173.523 174.900 0.037 0.000 1.403 236 G CA -0.810 44.322 45.100 0.053 0.000 0.954 236 G HN 0.814 nan 8.290 nan 0.000 0.500 237 S N -1.244 114.463 115.700 0.012 0.000 2.546 237 S HA 0.934 5.404 4.470 0.001 0.000 0.274 237 S C 0.001 174.601 174.600 -0.001 0.000 1.121 237 S CA -0.104 58.099 58.200 0.007 0.000 0.887 237 S CB 2.097 65.284 63.200 -0.022 0.000 1.094 237 S HN 1.551 nan 8.310 nan 0.000 0.474 241 Y N 0.591 120.871 120.300 -0.034 0.000 3.825 241 Y HA -0.115 4.435 4.550 0.001 0.000 0.221 241 Y C 1.290 177.160 175.900 -0.050 0.000 1.195 241 Y CA 1.333 59.404 58.100 -0.048 0.000 1.699 241 Y CB -1.709 36.711 38.460 -0.066 0.000 1.531 241 Y HN 0.826 nan 8.280 nan 0.000 0.640 242 G N 0.036 108.855 108.800 0.033 0.000 2.321 242 G HA2 -0.331 3.629 3.960 0.001 0.000 0.287 242 G HA3 -0.331 3.629 3.960 0.001 0.000 0.287 242 G C 0.207 175.159 174.900 0.087 0.000 1.018 242 G CA 0.545 45.678 45.100 0.055 0.000 0.855 242 G HN 0.555 nan 8.290 nan 0.000 0.507 243 T N 1.242 115.842 114.554 0.076 0.000 2.834 243 T HA 0.482 4.833 4.350 0.001 0.000 0.298 243 T C 0.441 175.206 174.700 0.108 0.000 0.966 243 T CA 0.981 63.127 62.100 0.076 0.000 1.141 243 T CB 0.964 69.861 68.868 0.047 0.000 0.905 243 T HN 0.334 nan 8.240 nan 0.000 0.535 244 T N 5.353 120.016 114.554 0.183 0.000 3.050 244 T HA 0.452 4.803 4.350 0.001 0.000 0.310 244 T C -0.542 174.279 174.700 0.202 0.000 0.978 244 T CA -0.973 61.239 62.100 0.186 0.000 1.013 244 T CB 0.804 69.812 68.868 0.233 0.000 1.000 244 T HN 0.427 nan 8.240 nan 0.000 0.447 245 N N 1.928 120.722 118.700 0.157 0.000 2.321 245 N HA 0.757 5.497 4.740 0.001 0.000 0.290 245 N C -1.543 174.078 175.510 0.185 0.000 1.212 245 N CA -0.673 52.520 53.050 0.237 0.000 0.767 245 N CB 2.371 40.992 38.487 0.223 0.000 1.494 245 N HN 0.601 nan 8.380 nan 0.000 0.479 246 D N 0.216 120.731 120.400 0.192 0.000 2.769 246 D HA 0.446 5.087 4.640 0.001 0.000 0.219 246 D C -1.288 175.046 176.300 0.055 0.000 1.245 246 D CA -0.479 53.585 54.000 0.107 0.000 0.801 246 D CB 1.438 42.271 40.800 0.056 0.000 1.598 246 D HN 0.488 nan 8.370 nan 0.000 0.485 247 I N -0.186 120.418 120.570 0.056 0.000 2.498 247 I HA 0.974 5.145 4.170 0.001 0.000 0.290 247 I C -1.239 174.887 176.117 0.015 0.000 1.032 247 I CA -0.821 60.481 61.300 0.004 0.000 1.073 247 I CB 1.964 39.980 38.000 0.026 0.000 1.251 247 I HN 0.411 nan 8.210 nan 0.000 0.426 248 A N 5.345 128.155 122.820 -0.017 0.000 2.515 248 A HA 0.821 5.142 4.320 0.001 0.000 0.298 248 A C -1.238 176.303 177.584 -0.072 0.000 1.059 248 A CA -0.644 51.386 52.037 -0.012 0.000 0.698 248 A CB 2.070 21.072 19.000 0.004 0.000 1.289 248 A HN 0.574 nan 8.150 nan 0.000 0.404 249 V N 2.323 122.176 119.914 -0.101 0.000 2.459 249 V HA 0.550 4.670 4.120 0.001 0.000 0.295 249 V C -0.474 175.356 176.094 -0.440 0.000 1.029 249 V CA -0.167 61.941 62.300 -0.321 0.000 0.874 249 V CB 1.165 32.766 31.823 -0.371 0.000 0.985 249 V HN 0.692 nan 8.190 nan 0.000 0.438 250 I N 3.552 123.783 120.570 -0.564 0.000 2.498 250 I HA 0.408 4.579 4.170 0.001 0.000 0.290 250 I C -0.878 174.917 176.117 -0.537 0.000 1.032 250 I CA -0.331 60.786 61.300 -0.305 0.000 1.073 250 I CB 2.227 40.191 38.000 -0.059 0.000 1.251 250 I HN 0.543 nan 8.210 nan 0.000 0.426 251 W N 7.172 128.431 121.300 -0.067 0.000 2.309 251 W HA 0.339 4.999 4.660 0.001 0.000 0.332 251 W C -2.563 173.764 176.519 -0.320 0.000 0.962 251 W CA -1.591 55.660 57.345 -0.157 0.000 1.497 251 W CB 1.067 30.473 29.460 -0.090 0.000 1.308 251 W HN 0.161 nan 8.180 nan 0.000 0.384 255 G N 2.821 111.566 108.800 -0.091 0.000 2.155 255 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 255 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 255 G C -0.305 174.541 174.900 -0.089 0.000 0.983 255 G CA 0.697 45.760 45.100 -0.061 0.000 0.676 255 G HN 0.469 nan 8.290 nan 0.000 0.528 256 R N -0.411 119.996 120.500 -0.155 0.000 2.807 256 R HA 0.750 5.090 4.340 0.001 0.000 0.276 256 R C 0.435 176.649 176.300 -0.143 0.000 0.979 256 R CA -0.401 55.600 56.100 -0.165 0.000 0.928 256 R CB 1.519 31.664 30.300 -0.259 0.000 1.191 256 R HN 0.544 nan 8.270 nan 0.000 0.471 257 A N 2.854 125.606 122.820 -0.114 0.000 2.448 257 A HA 0.304 4.624 4.320 0.001 0.000 0.239 257 A C -2.087 175.390 177.584 -0.178 0.000 1.080 257 A CA -0.920 51.058 52.037 -0.100 0.000 0.779 257 A CB -0.429 18.522 19.000 -0.081 0.000 1.026 257 A HN 0.364 nan 8.150 nan 0.000 0.499 258 P HA 0.299 nan 4.420 nan 0.000 0.269 258 P C -0.840 176.256 177.300 -0.341 0.000 1.215 258 P CA 0.263 63.105 63.100 -0.429 0.000 0.780 258 P CB 0.316 31.652 31.700 -0.607 0.000 0.898 259 L N 0.878 121.876 121.223 -0.374 0.000 2.333 259 L HA 0.629 4.969 4.340 0.001 0.000 0.269 259 L C -0.401 176.312 176.870 -0.260 0.000 1.010 259 L CA -1.233 53.459 54.840 -0.247 0.000 0.818 259 L CB 1.904 43.864 42.059 -0.166 0.000 1.306 259 L HN 0.020 nan 8.230 nan 0.000 0.430 260 V N 2.861 122.668 119.914 -0.179 0.000 2.448 260 V HA 0.518 4.639 4.120 0.001 0.000 0.295 260 V C -0.726 175.303 176.094 -0.109 0.000 1.025 260 V CA -0.500 61.708 62.300 -0.153 0.000 0.859 260 V CB 2.091 33.835 31.823 -0.132 0.000 0.988 260 V HN 0.445 nan 8.190 nan 0.000 0.431 261 L N 6.081 127.245 121.223 -0.097 0.000 2.409 261 L HA 0.779 5.120 4.340 0.001 0.000 0.272 261 L C -0.895 175.908 176.870 -0.111 0.000 0.980 261 L CA -0.151 54.637 54.840 -0.086 0.000 0.826 261 L CB 2.130 44.157 42.059 -0.053 0.000 1.268 261 L HN 0.428 nan 8.230 nan 0.000 0.407 262 V N 3.060 122.877 119.914 -0.163 0.000 2.495 262 V HA 0.740 4.860 4.120 0.001 0.000 0.298 262 V C -0.308 175.606 176.094 -0.299 0.000 1.031 262 V CA -0.268 61.862 62.300 -0.283 0.000 0.871 262 V CB 2.097 33.667 31.823 -0.421 0.000 0.988 262 V HN 0.863 nan 8.190 nan 0.000 0.432 263 T N 1.594 115.983 114.554 -0.275 0.000 2.890 263 T HA 0.682 5.032 4.350 0.001 0.000 0.295 263 T C -1.271 173.400 174.700 -0.049 0.000 0.993 263 T CA -0.597 61.401 62.100 -0.169 0.000 0.979 263 T CB 0.850 69.677 68.868 -0.068 0.000 0.967 263 T HN 0.279 nan 8.240 nan 0.000 0.441 264 Y N 2.379 122.540 120.300 -0.232 0.000 2.429 264 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 264 Y C -0.730 175.092 175.900 -0.130 0.000 1.004 264 Y CA -2.408 55.515 58.100 -0.294 0.000 1.075 264 Y CB 1.988 40.003 38.460 -0.741 0.000 1.214 264 Y HN 0.829 nan 8.280 nan 0.000 0.455 265 F N 1.362 121.363 119.950 0.085 0.000 2.588 265 F HA 0.587 5.115 4.527 0.001 0.000 0.314 265 F C -0.934 174.984 175.800 0.197 0.000 1.134 265 F CA -0.389 57.703 58.000 0.153 0.000 0.961 265 F CB 2.007 41.064 39.000 0.094 0.000 1.239 265 F HN 0.396 nan 8.300 nan 0.000 0.448 266 T N 4.658 118.939 114.554 -0.454 0.000 2.894 266 T HA 0.563 4.914 4.350 0.001 0.000 0.309 266 T C -1.537 172.864 174.700 -0.499 0.000 1.208 266 T CA -0.354 61.548 62.100 -0.330 0.000 1.016 266 T CB 1.792 70.630 68.868 -0.050 0.000 1.192 266 T HN 0.750 nan 8.240 nan 0.000 0.491 267 Q N 2.040 121.694 119.800 -0.242 0.000 2.458 267 Q HA 0.412 4.753 4.340 0.001 0.000 0.282 267 Q C -1.869 174.153 176.000 0.038 0.000 1.106 267 Q CA -2.226 53.486 55.803 -0.151 0.000 0.814 267 Q CB 2.150 30.834 28.738 -0.089 0.000 1.425 267 Q HN 0.334 nan 8.270 nan 0.000 0.437 268 P HA -0.094 nan 4.420 nan 0.000 0.225 268 P C -0.530 176.909 177.300 0.232 0.000 1.156 268 P CA 1.048 64.208 63.100 0.100 0.000 0.787 268 P CB 0.475 32.201 31.700 0.044 0.000 0.802 269 Q N -0.865 119.022 119.800 0.145 0.000 2.309 269 Q HA 0.229 4.569 4.340 0.001 0.000 0.264 269 Q C 0.891 176.682 176.000 -0.347 0.000 1.008 269 Q CA -0.512 55.291 55.803 -0.000 0.000 0.853 269 Q CB 1.721 30.442 28.738 -0.029 0.000 1.314 269 Q HN -0.022 nan 8.270 nan 0.000 0.448 270 Q N 1.632 120.977 119.800 -0.757 0.000 2.135 270 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 270 Q C 0.297 175.951 176.000 -0.577 0.000 0.981 270 Q CA 1.456 56.491 55.803 -1.279 0.000 0.856 270 Q CB 0.292 28.536 28.738 -0.824 0.000 0.902 270 Q HN 0.518 nan 8.270 nan 0.000 0.425 271 N N 0.043 118.556 118.700 -0.311 0.000 2.295 271 N HA 0.191 4.931 4.740 0.001 0.000 0.221 271 N C -0.827 174.619 175.510 -0.106 0.000 1.129 271 N CA 0.405 53.352 53.050 -0.171 0.000 0.836 271 N CB 0.501 38.917 38.487 -0.118 0.000 1.040 271 N HN 0.213 nan 8.380 nan 0.000 0.494 272 A N 1.224 123.981 122.820 -0.104 0.000 2.520 272 A HA 0.078 4.399 4.320 0.001 0.000 0.235 272 A C 0.766 178.348 177.584 -0.003 0.000 1.065 272 A CA -0.296 51.722 52.037 -0.030 0.000 0.764 272 A CB 0.117 19.116 19.000 -0.002 0.000 1.002 272 A HN 0.459 nan 8.150 nan 0.000 0.502 273 E N 1.600 121.814 120.200 0.025 0.000 2.373 273 E HA 0.348 4.699 4.350 0.001 0.000 0.263 273 E C 0.073 176.714 176.600 0.067 0.000 1.073 273 E CA -0.193 56.227 56.400 0.033 0.000 0.894 273 E CB 0.580 30.299 29.700 0.032 0.000 1.008 273 E HN 0.443 nan 8.360 nan 0.000 0.420 274 S N 1.069 116.801 115.700 0.053 0.000 2.560 274 S HA 0.038 4.508 4.470 0.001 0.000 0.284 274 S C -0.110 174.541 174.600 0.084 0.000 1.327 274 S CA -0.430 57.813 58.200 0.072 0.000 1.055 274 S CB 0.153 63.374 63.200 0.035 0.000 0.868 274 S HN 0.457 nan 8.310 nan 0.000 0.506 275 R N 3.920 124.489 120.500 0.115 0.000 2.738 275 R HA 0.227 4.567 4.340 0.001 0.000 0.280 275 R C 0.887 177.165 176.300 -0.036 0.000 1.456 275 R CA -0.244 55.879 56.100 0.038 0.000 1.612 275 R CB 0.046 30.374 30.300 0.047 0.000 1.286 275 R HN 0.704 nan 8.270 nan 0.000 0.660 276 R N 0.654 121.146 120.500 -0.014 0.000 2.152 276 R HA -0.133 4.208 4.340 0.001 0.000 0.232 276 R C 1.406 177.665 176.300 -0.069 0.000 1.117 276 R CA 1.784 57.867 56.100 -0.028 0.000 0.981 276 R CB 0.111 30.405 30.300 -0.009 0.000 0.870 276 R HN 0.436 nan 8.270 nan 0.000 0.451 277 D N 0.564 120.917 120.400 -0.078 0.000 2.182 277 D HA -0.140 4.500 4.640 0.001 0.000 0.201 277 D C 1.703 177.915 176.300 -0.146 0.000 0.986 277 D CA 1.104 55.048 54.000 -0.094 0.000 0.847 277 D CB -0.277 40.476 40.800 -0.079 0.000 0.942 277 D HN 0.089 nan 8.370 nan 0.000 0.467 278 V N 1.241 121.016 119.914 -0.233 0.000 2.427 278 V HA -0.208 3.912 4.120 0.001 0.000 0.248 278 V C 2.807 178.745 176.094 -0.259 0.000 1.051 278 V CA 1.083 63.174 62.300 -0.348 0.000 1.048 278 V CB -0.489 30.875 31.823 -0.766 0.000 0.666 278 V HN 0.229 nan 8.190 nan 0.000 0.456 279 L N 0.135 121.244 121.223 -0.190 0.000 2.056 279 L HA -0.100 4.241 4.340 0.001 0.000 0.207 279 L C 2.784 179.599 176.870 -0.092 0.000 1.078 279 L CA 1.479 56.254 54.840 -0.109 0.000 0.749 279 L CB -0.988 41.043 42.059 -0.048 0.000 0.901 279 L HN 0.345 nan 8.230 nan 0.000 0.433 280 A N -0.124 122.643 122.820 -0.088 0.000 1.908 280 A HA -0.203 4.117 4.320 0.001 0.000 0.218 280 A C 2.544 180.073 177.584 -0.093 0.000 1.181 280 A CA 2.206 54.196 52.037 -0.080 0.000 0.627 280 A CB -0.646 18.311 19.000 -0.072 0.000 0.818 280 A HN 0.370 nan 8.150 nan 0.000 0.445 281 S N -0.293 115.342 115.700 -0.109 0.000 2.368 281 S HA -0.027 4.443 4.470 0.001 0.000 0.225 281 S C 2.301 176.836 174.600 -0.109 0.000 1.030 281 S CA 1.157 59.291 58.200 -0.109 0.000 0.999 281 S CB -0.452 62.675 63.200 -0.122 0.000 0.844 281 S HN 0.803 nan 8.310 nan 0.000 0.459 282 A N 1.568 124.318 122.820 -0.117 0.000 1.902 282 A HA 0.101 4.421 4.320 0.001 0.000 0.217 282 A C 2.354 179.889 177.584 -0.082 0.000 1.181 282 A CA 1.706 53.678 52.037 -0.108 0.000 0.623 282 A CB -1.077 17.859 19.000 -0.107 0.000 0.818 282 A HN 0.514 nan 8.150 nan 0.000 0.443 283 A N -0.275 122.501 122.820 -0.073 0.000 1.933 283 A HA -0.157 4.163 4.320 0.001 0.000 0.218 283 A C 2.223 179.766 177.584 -0.067 0.000 1.175 283 A CA 1.809 53.813 52.037 -0.055 0.000 0.628 283 A CB -0.476 18.495 19.000 -0.048 0.000 0.814 283 A HN 0.578 nan 8.150 nan 0.000 0.444 284 R N -0.213 120.233 120.500 -0.089 0.000 2.073 284 R HA -0.079 4.262 4.340 0.001 0.000 0.234 284 R C 1.906 178.158 176.300 -0.080 0.000 1.134 284 R CA 1.768 57.806 56.100 -0.103 0.000 0.952 284 R CB -0.452 29.786 30.300 -0.102 0.000 0.850 284 R HN 0.517 nan 8.270 nan 0.000 0.433 285 I N 0.720 121.247 120.570 -0.072 0.000 2.163 285 I HA -0.323 3.847 4.170 0.001 0.000 0.243 285 I C 2.111 178.206 176.117 -0.038 0.000 1.085 285 I CA 1.036 62.300 61.300 -0.060 0.000 1.347 285 I CB -0.252 37.703 38.000 -0.077 0.000 1.044 285 I HN 0.250 nan 8.210 nan 0.000 0.408 286 I N 0.911 121.463 120.570 -0.031 0.000 2.163 286 I HA -0.290 3.881 4.170 0.001 0.000 0.243 286 I C 2.836 178.974 176.117 0.034 0.000 1.085 286 I CA 1.846 63.146 61.300 -0.000 0.000 1.347 286 I CB -1.485 36.517 38.000 0.002 0.000 1.044 286 I HN 0.211 nan 8.210 nan 0.000 0.408 287 A N 0.365 123.201 122.820 0.027 0.000 1.902 287 A HA -0.197 4.123 4.320 0.001 0.000 0.217 287 A C 2.184 179.801 177.584 0.055 0.000 1.181 287 A CA 1.453 53.532 52.037 0.070 0.000 0.623 287 A CB -0.618 18.303 19.000 -0.132 0.000 0.818 287 A HN 0.490 nan 8.150 nan 0.000 0.443 288 E N -0.833 119.363 120.200 -0.006 0.000 2.347 288 E HA -0.051 4.299 4.350 0.001 0.000 0.196 288 E C 1.778 178.388 176.600 0.016 0.000 1.008 288 E CA 0.479 56.877 56.400 -0.004 0.000 0.852 288 E CB -0.184 29.498 29.700 -0.030 0.000 0.783 288 E HN 0.621 nan 8.360 nan 0.000 0.505 289 G N 0.564 109.377 108.800 0.021 0.000 2.880 289 G HA2 0.066 4.027 3.960 0.001 0.000 0.209 289 G HA3 0.066 4.027 3.960 0.001 0.000 0.209 289 G C 0.756 175.676 174.900 0.034 0.000 1.157 289 G CA -0.159 44.953 45.100 0.020 0.000 0.779 289 G HN -0.024 nan 8.290 nan 0.000 0.539 290 L N 0.000 121.259 121.223 0.060 0.000 2.949 290 L HA 0.000 4.340 4.340 0.001 0.000 0.249 290 L CA 0.000 54.878 54.840 0.064 0.000 0.813 290 L CB 0.000 42.125 42.059 0.110 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502