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 1b48_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAKPKLYYFN GRGRMESIRW LLAAAGVEFE EEFLETREQY EKMQKDGHLL DATA SEQUENCE FGQVPLVEID GMMLTQTRAI LSYLAAKYNL YGKDLKERVR IDMYADGTQD DATA SEQUENCE LMMMIAVAPF KTPKEKEESY DLILSRAKTR YFPVFEKILK DHGEAFLVGN DATA SEQUENCE QLSWADIQLL EAILMVEELS APVLSDFPLL QAFKTRISNI PTIKKFLQPG DATA SEQUENCE SQRKPPPDGP YVEVVRIVLK F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.061 52.037 0.039 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 A N 1.071 123.924 122.820 0.056 0.000 2.325 3 A HA 0.759 5.078 4.320 -0.001 0.000 0.333 3 A C -0.191 177.433 177.584 0.066 0.000 1.155 3 A CA -0.504 51.570 52.037 0.061 0.000 0.814 3 A CB 0.767 19.810 19.000 0.072 0.000 1.206 3 A HN 1.185 nan 8.150 nan 0.000 0.482 4 K N 2.333 122.770 120.400 0.062 0.000 2.423 4 K HA 0.363 4.682 4.320 -0.001 0.000 0.234 4 K C -3.055 173.591 176.600 0.078 0.000 1.051 4 K CA -1.720 54.606 56.287 0.065 0.000 1.021 4 K CB 0.394 32.922 32.500 0.047 0.000 1.474 4 K HN 0.198 nan 8.250 nan 0.000 0.474 5 P HA -0.097 nan 4.420 nan 0.000 0.247 5 P C -0.723 176.632 177.300 0.093 0.000 1.141 5 P CA 0.595 63.753 63.100 0.097 0.000 0.858 5 P CB 0.010 31.781 31.700 0.118 0.000 0.804 6 K N 4.245 124.669 120.400 0.039 0.000 2.206 6 K HA 0.517 4.836 4.320 -0.001 0.000 0.264 6 K C -0.779 175.758 176.600 -0.105 0.000 0.967 6 K CA -0.745 55.514 56.287 -0.046 0.000 0.844 6 K CB 0.553 32.997 32.500 -0.093 0.000 1.099 6 K HN 0.287 nan 8.250 nan 0.000 0.441 7 L N 2.752 123.853 121.223 -0.204 0.000 2.381 7 L HA 0.515 4.854 4.340 -0.001 0.000 0.274 7 L C -1.167 175.558 176.870 -0.242 0.000 0.988 7 L CA -1.249 53.500 54.840 -0.152 0.000 0.824 7 L CB 0.837 42.797 42.059 -0.165 0.000 1.263 7 L HN 0.463 nan 8.230 nan 0.000 0.410 8 Y N 2.537 122.821 120.300 -0.026 0.000 2.334 8 Y HA 0.739 5.288 4.550 -0.001 0.000 0.328 8 Y C -0.155 175.821 175.900 0.127 0.000 1.130 8 Y CA -0.497 57.614 58.100 0.018 0.000 1.163 8 Y CB 1.156 39.631 38.460 0.025 0.000 1.207 8 Y HN 0.590 nan 8.280 nan 0.000 0.471 9 Y N 0.811 121.191 120.300 0.134 0.000 3.005 9 Y HA 0.243 4.793 4.550 -0.001 0.000 0.408 9 Y C -1.578 174.554 175.900 0.386 0.000 1.148 9 Y CA -2.081 56.100 58.100 0.135 0.000 1.235 9 Y CB 0.297 38.758 38.460 0.001 0.000 1.602 9 Y HN 0.356 nan 8.280 nan 0.000 0.479 10 F N 1.756 121.470 119.950 -0.392 0.000 2.472 10 F HA 0.147 4.674 4.527 -0.001 0.000 0.312 10 F C 0.908 176.989 175.800 0.470 0.000 1.256 10 F CA -0.242 57.789 58.000 0.052 0.000 1.275 10 F CB 0.008 38.994 39.000 -0.023 0.000 1.228 10 F HN 0.493 nan 8.300 nan 0.000 0.567 11 N N -0.006 119.147 118.700 0.756 0.000 2.918 11 N HA 0.478 5.217 4.740 -0.001 0.000 0.247 11 N C -0.347 175.403 175.510 0.400 0.000 1.117 11 N CA 0.142 53.584 53.050 0.652 0.000 1.005 11 N CB -0.134 38.566 38.487 0.356 0.000 1.297 11 N HN 0.818 nan 8.380 nan 0.000 0.513 12 G N 0.764 109.748 108.800 0.307 0.000 2.340 12 G HA2 0.069 4.029 3.960 -0.001 0.000 0.299 12 G HA3 0.069 4.029 3.960 -0.001 0.000 0.299 12 G C 0.030 174.976 174.900 0.076 0.000 1.291 12 G CA -0.663 44.357 45.100 -0.134 0.000 0.841 12 G HN 0.144 nan 8.290 nan 0.000 0.500 13 R N 0.054 120.537 120.500 -0.029 0.000 2.234 13 R HA 0.194 4.533 4.340 -0.001 0.000 0.209 13 R C 1.916 178.303 176.300 0.145 0.000 1.077 13 R CA 1.601 57.758 56.100 0.095 0.000 0.866 13 R CB -1.567 28.783 30.300 0.083 0.000 0.764 13 R HN 2.127 nan 8.270 nan 0.000 0.459 14 G N 0.484 109.411 108.800 0.211 0.000 2.668 14 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.266 14 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.266 14 G C 0.347 175.169 174.900 -0.131 0.000 1.328 14 G CA 0.613 45.835 45.100 0.202 0.000 0.911 14 G HN 0.474 nan 8.290 nan 0.000 0.567 15 R N -0.709 119.607 120.500 -0.307 0.000 2.346 15 R HA 0.065 4.404 4.340 -0.001 0.000 0.199 15 R C 2.123 178.099 176.300 -0.540 0.000 1.015 15 R CA 1.164 57.058 56.100 -0.343 0.000 1.058 15 R CB -0.165 30.010 30.300 -0.207 0.000 0.921 15 R HN 0.417 nan 8.270 nan 0.000 0.475 16 M N -0.033 119.067 119.600 -0.833 0.000 2.514 16 M HA 0.072 4.551 4.480 -0.001 0.000 0.258 16 M C 1.634 177.796 176.300 -0.230 0.000 1.159 16 M CA 1.054 55.998 55.300 -0.593 0.000 1.116 16 M CB 0.360 32.508 32.600 -0.753 0.000 1.333 16 M HN -0.174 nan 8.290 nan 0.000 0.487 17 E N 0.006 120.139 120.200 -0.112 0.000 2.021 17 E HA -0.151 4.198 4.350 -0.001 0.000 0.200 17 E C 1.794 178.510 176.600 0.194 0.000 1.015 17 E CA 2.339 58.812 56.400 0.121 0.000 0.824 17 E CB -0.456 29.346 29.700 0.169 0.000 0.762 17 E HN 0.458 nan 8.360 nan 0.000 0.454 18 S N -0.385 115.354 115.700 0.064 0.000 2.420 18 S HA -0.144 4.325 4.470 -0.001 0.000 0.237 18 S C 1.874 176.474 174.600 -0.000 0.000 1.023 18 S CA 1.182 59.408 58.200 0.045 0.000 0.991 18 S CB -0.376 62.850 63.200 0.044 0.000 0.792 18 S HN 0.289 nan 8.310 nan 0.000 0.488 19 I N 0.829 121.345 120.570 -0.089 0.000 2.406 19 I HA -0.140 4.029 4.170 -0.001 0.000 0.249 19 I C 2.528 178.536 176.117 -0.181 0.000 1.122 19 I CA 0.892 62.083 61.300 -0.181 0.000 1.431 19 I CB -0.315 37.547 38.000 -0.230 0.000 1.087 19 I HN 0.187 nan 8.210 nan 0.000 0.424 20 R N 0.283 120.721 120.500 -0.103 0.000 2.070 20 R HA -0.189 4.150 4.340 -0.001 0.000 0.232 20 R C 2.114 178.349 176.300 -0.109 0.000 1.138 20 R CA 1.957 57.999 56.100 -0.097 0.000 0.936 20 R CB -0.705 29.736 30.300 0.235 0.000 0.839 20 R HN 0.254 nan 8.270 nan 0.000 0.429 21 W N 1.292 122.384 121.300 -0.345 0.000 2.285 21 W HA -0.251 4.408 4.660 -0.001 0.000 0.333 21 W C 2.267 178.570 176.519 -0.360 0.000 1.290 21 W CA 1.428 58.419 57.345 -0.590 0.000 1.234 21 W CB -1.025 28.270 29.460 -0.275 0.000 1.154 21 W HN 0.084 nan 8.180 nan 0.000 0.463 22 L N -0.227 121.050 121.223 0.090 0.000 2.089 22 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 22 L C 2.273 179.122 176.870 -0.035 0.000 1.079 22 L CA 1.578 56.436 54.840 0.030 0.000 0.758 22 L CB -0.578 41.432 42.059 -0.082 0.000 0.891 22 L HN 0.047 nan 8.230 nan 0.000 0.433 23 L N -1.247 119.925 121.223 -0.085 0.000 2.027 23 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 23 L C 2.756 179.615 176.870 -0.019 0.000 1.074 23 L CA 1.176 55.977 54.840 -0.064 0.000 0.745 23 L CB -0.864 41.103 42.059 -0.153 0.000 0.898 23 L HN 0.318 nan 8.230 nan 0.000 0.433 24 A N 0.256 123.065 122.820 -0.018 0.000 1.859 24 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 24 A C 2.515 180.060 177.584 -0.064 0.000 1.198 24 A CA 2.135 54.155 52.037 -0.028 0.000 0.629 24 A CB -1.089 17.738 19.000 -0.287 0.000 0.830 24 A HN 0.400 nan 8.150 nan 0.000 0.446 25 A N -0.478 122.289 122.820 -0.087 0.000 2.024 25 A HA 0.141 4.460 4.320 -0.001 0.000 0.220 25 A C 2.280 179.837 177.584 -0.045 0.000 1.164 25 A CA 1.988 54.011 52.037 -0.022 0.000 0.643 25 A CB -0.866 18.163 19.000 0.049 0.000 0.806 25 A HN 1.237 nan 8.150 nan 0.000 0.451 26 A N -1.309 121.447 122.820 -0.106 0.000 2.239 26 A HA 0.384 4.703 4.320 -0.001 0.000 0.209 26 A C 1.717 179.142 177.584 -0.266 0.000 1.171 26 A CA 1.133 53.019 52.037 -0.251 0.000 0.768 26 A CB -1.197 17.510 19.000 -0.489 0.000 0.790 26 A HN 1.955 nan 8.150 nan 0.000 0.478 27 G N -0.655 108.060 108.800 -0.141 0.000 2.314 27 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.292 27 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.292 27 G C 0.112 174.940 174.900 -0.120 0.000 1.059 27 G CA 0.585 45.623 45.100 -0.103 0.000 0.982 27 G HN 1.867 nan 8.290 nan 0.000 0.505 28 V N -3.211 116.646 119.914 -0.095 0.000 2.540 28 V HA 0.860 4.979 4.120 -0.001 0.000 0.302 28 V C -0.118 176.015 176.094 0.065 0.000 1.035 28 V CA -1.613 60.658 62.300 -0.047 0.000 0.873 28 V CB 2.040 33.802 31.823 -0.101 0.000 0.992 28 V HN 0.261 nan 8.190 nan 0.000 0.428 29 E N 4.948 125.166 120.200 0.031 0.000 2.229 29 E HA 0.618 4.967 4.350 -0.001 0.000 0.283 29 E C -0.885 175.758 176.600 0.073 0.000 1.030 29 E CA -0.118 56.273 56.400 -0.016 0.000 0.836 29 E CB 1.342 31.014 29.700 -0.048 0.000 1.068 29 E HN 0.782 nan 8.360 nan 0.000 0.401 30 F N 0.889 120.829 119.950 -0.016 0.000 2.565 30 F HA 0.502 5.028 4.527 -0.001 0.000 0.313 30 F C -0.229 175.552 175.800 -0.032 0.000 1.091 30 F CA -1.171 56.816 58.000 -0.021 0.000 0.915 30 F CB 1.125 40.113 39.000 -0.019 0.000 1.208 30 F HN 0.225 nan 8.300 nan 0.000 0.453 31 E N 1.798 122.070 120.200 0.120 0.000 2.302 31 E HA 0.616 4.965 4.350 -0.001 0.000 0.255 31 E C -1.427 175.221 176.600 0.081 0.000 1.099 31 E CA -0.769 55.645 56.400 0.024 0.000 0.929 31 E CB 2.148 31.847 29.700 -0.002 0.000 1.203 31 E HN 0.906 nan 8.360 nan 0.000 0.459 32 E N -0.479 119.700 120.200 -0.035 0.000 2.400 32 E HA 0.293 4.643 4.350 -0.001 0.000 0.285 32 E C -0.641 175.808 176.600 -0.252 0.000 1.005 32 E CA -0.816 55.478 56.400 -0.177 0.000 0.816 32 E CB 1.403 31.010 29.700 -0.155 0.000 1.220 32 E HN 0.360 nan 8.360 nan 0.000 0.426 33 E N 1.057 120.996 120.200 -0.435 0.000 4.495 33 E HA 0.513 4.863 4.350 -0.001 0.000 0.377 33 E C -0.773 175.706 176.600 -0.201 0.000 1.395 33 E CA -0.107 56.141 56.400 -0.254 0.000 2.229 33 E CB 0.472 29.917 29.700 -0.425 0.000 1.608 33 E HN 0.416 nan 8.360 nan 0.000 0.797 34 F N -1.518 118.460 119.950 0.046 0.000 2.817 34 F HA 0.329 4.855 4.527 -0.001 0.000 0.317 34 F C -1.285 174.610 175.800 0.158 0.000 1.168 34 F CA -0.649 57.420 58.000 0.115 0.000 0.911 34 F CB 0.829 39.882 39.000 0.088 0.000 1.337 34 F HN 0.111 nan 8.300 nan 0.000 0.464 35 L N 1.323 122.814 121.223 0.446 0.000 2.439 35 L HA 0.500 4.839 4.340 -0.001 0.000 0.270 35 L C -0.307 176.620 176.870 0.094 0.000 0.972 35 L CA 0.075 55.068 54.840 0.254 0.000 0.836 35 L CB 1.925 44.154 42.059 0.283 0.000 1.255 35 L HN 0.641 nan 8.230 nan 0.000 0.404 36 E N -0.317 119.903 120.200 0.033 0.000 2.713 36 E HA 0.168 4.517 4.350 -0.001 0.000 0.201 36 E C 0.050 176.609 176.600 -0.069 0.000 0.935 36 E CA 0.055 56.423 56.400 -0.052 0.000 1.273 36 E CB 0.553 30.238 29.700 -0.024 0.000 1.221 36 E HN 0.448 nan 8.360 nan 0.000 0.547 37 T N 0.232 114.783 114.554 -0.006 0.000 2.907 37 T HA 0.182 4.531 4.350 -0.001 0.000 0.284 37 T C 0.806 175.532 174.700 0.045 0.000 1.004 37 T CA -0.428 61.676 62.100 0.006 0.000 1.063 37 T CB 1.085 69.966 68.868 0.021 0.000 0.992 37 T HN 0.090 nan 8.240 nan 0.000 0.483 38 R N 1.856 122.380 120.500 0.041 0.000 2.200 38 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 38 R C 1.184 177.541 176.300 0.096 0.000 1.127 38 R CA 1.831 57.983 56.100 0.086 0.000 0.989 38 R CB 0.066 30.395 30.300 0.049 0.000 0.869 38 R HN 0.602 nan 8.270 nan 0.000 0.459 39 E N 0.079 120.319 120.200 0.067 0.000 2.170 39 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 39 E C 1.817 178.474 176.600 0.095 0.000 0.981 39 E CA 0.709 57.143 56.400 0.057 0.000 0.830 39 E CB 0.032 29.754 29.700 0.037 0.000 0.775 39 E HN 0.378 nan 8.360 nan 0.000 0.470 40 Q N -0.667 119.204 119.800 0.119 0.000 2.096 40 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 40 Q C 1.723 177.854 176.000 0.218 0.000 0.982 40 Q CA 1.379 57.270 55.803 0.147 0.000 0.850 40 Q CB -0.260 28.562 28.738 0.140 0.000 0.901 40 Q HN 0.319 nan 8.270 nan 0.000 0.422 41 Y N 2.004 122.349 120.300 0.075 0.000 2.049 41 Y HA -0.277 4.273 4.550 -0.001 0.000 0.277 41 Y C 1.730 177.671 175.900 0.068 0.000 1.143 41 Y CA 2.071 60.223 58.100 0.087 0.000 1.115 41 Y CB -0.645 37.868 38.460 0.089 0.000 0.975 41 Y HN 0.147 nan 8.280 nan 0.000 0.487 42 E N -0.013 120.255 120.200 0.113 0.000 2.169 42 E HA -0.264 4.086 4.350 -0.001 0.000 0.202 42 E C 2.076 178.702 176.600 0.043 0.000 1.016 42 E CA 1.734 58.113 56.400 -0.035 0.000 0.817 42 E CB -0.040 29.622 29.700 -0.063 0.000 0.736 42 E HN 0.345 nan 8.360 nan 0.000 0.462 43 K N 0.719 121.171 120.400 0.087 0.000 1.963 43 K HA -0.144 4.175 4.320 -0.001 0.000 0.216 43 K C 2.325 178.984 176.600 0.099 0.000 1.045 43 K CA 1.921 58.257 56.287 0.081 0.000 0.954 43 K CB -0.812 31.742 32.500 0.090 0.000 0.732 43 K HN 0.346 nan 8.250 nan 0.000 0.442 44 M N 0.982 120.669 119.600 0.144 0.000 2.346 44 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 44 M C 2.217 178.623 176.300 0.176 0.000 1.064 44 M CA 1.717 57.128 55.300 0.185 0.000 1.083 44 M CB -0.499 32.180 32.600 0.131 0.000 1.399 44 M HN -0.020 nan 8.290 nan 0.000 0.435 45 Q N 2.079 121.985 119.800 0.176 0.000 1.942 45 Q HA -0.103 4.236 4.340 -0.001 0.000 0.203 45 Q C 1.711 177.738 176.000 0.044 0.000 0.987 45 Q CA 2.077 57.973 55.803 0.155 0.000 0.844 45 Q CB -0.271 28.535 28.738 0.113 0.000 0.911 45 Q HN 0.591 nan 8.270 nan 0.000 0.423 46 K N 0.187 120.595 120.400 0.013 0.000 2.519 46 K HA -0.118 4.202 4.320 -0.001 0.000 0.196 46 K C 1.258 177.826 176.600 -0.052 0.000 1.041 46 K CA 1.014 57.289 56.287 -0.021 0.000 0.954 46 K CB -0.031 32.458 32.500 -0.018 0.000 0.774 46 K HN 0.363 nan 8.250 nan 0.000 0.480 47 D N 0.062 120.422 120.400 -0.066 0.000 2.224 47 D HA -0.025 4.614 4.640 -0.001 0.000 0.205 47 D C 0.436 176.499 176.300 -0.395 0.000 0.965 47 D CA 1.098 54.997 54.000 -0.169 0.000 0.852 47 D CB 0.262 41.021 40.800 -0.067 0.000 0.947 47 D HN 0.333 nan 8.370 nan 0.000 0.494 48 G N -0.306 108.287 108.800 -0.345 0.000 2.851 48 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.272 48 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.272 48 G C -0.062 174.553 174.900 -0.476 0.000 1.100 48 G CA 0.097 45.012 45.100 -0.310 0.000 1.197 48 G HN 0.492 nan 8.290 nan 0.000 0.561 49 H N -0.497 118.564 119.070 -0.015 0.000 1.855 49 H HA 0.250 4.805 4.556 -0.001 0.000 0.178 49 H C 0.933 176.234 175.328 -0.046 0.000 0.923 49 H CA -0.576 55.443 56.048 -0.048 0.000 0.993 49 H CB 0.131 29.836 29.762 -0.095 0.000 1.078 49 H HN 0.282 nan 8.280 nan 0.000 0.349 50 L N 3.644 124.933 121.223 0.111 0.000 2.617 50 L HA -0.040 4.299 4.340 -0.001 0.000 0.282 50 L C 1.098 178.007 176.870 0.065 0.000 1.174 50 L CA 0.604 55.481 54.840 0.061 0.000 1.016 50 L CB -0.787 41.336 42.059 0.108 0.000 1.337 50 L HN 0.370 nan 8.230 nan 0.000 0.460 51 L N 2.387 123.606 121.223 -0.007 0.000 1.991 51 L HA -0.259 4.080 4.340 -0.001 0.000 0.221 51 L C 1.258 178.357 176.870 0.381 0.000 1.079 51 L CA 1.674 56.549 54.840 0.060 0.000 0.778 51 L CB -0.397 41.524 42.059 -0.229 0.000 0.893 51 L HN 0.507 nan 8.230 nan 0.000 0.437 52 F N -0.185 119.780 119.950 0.025 0.000 2.645 52 F HA 0.323 4.849 4.527 -0.002 0.000 0.300 52 F C 1.558 177.392 175.800 0.056 0.000 1.115 52 F CA -0.221 57.797 58.000 0.031 0.000 1.355 52 F CB -1.010 38.004 39.000 0.022 0.000 1.026 52 F HN 0.206 nan 8.300 nan 0.000 0.536 53 G N 1.733 110.675 108.800 0.236 0.000 2.246 53 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.273 53 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.273 53 G C -0.076 174.963 174.900 0.232 0.000 1.055 53 G CA 0.354 45.590 45.100 0.228 0.000 0.851 53 G HN 0.534 nan 8.290 nan 0.000 0.500 54 Q N -1.818 118.059 119.800 0.129 0.000 2.377 54 Q HA 0.732 5.071 4.340 -0.001 0.000 0.279 54 Q C -0.286 175.706 176.000 -0.012 0.000 1.049 54 Q CA -0.857 54.977 55.803 0.051 0.000 0.825 54 Q CB 2.436 31.224 28.738 0.082 0.000 1.401 54 Q HN 0.978 nan 8.270 nan 0.000 0.404 55 V N -2.091 117.792 119.914 -0.052 0.000 3.096 55 V HA 0.677 4.796 4.120 -0.001 0.000 0.319 55 V C -2.166 173.964 176.094 0.061 0.000 1.082 55 V CA -2.092 60.208 62.300 -0.000 0.000 1.022 55 V CB 0.495 32.322 31.823 0.006 0.000 1.103 55 V HN 0.834 nan 8.190 nan 0.000 0.455 56 P HA 0.240 nan 4.420 nan 0.000 0.270 56 P C -1.001 176.311 177.300 0.019 0.000 1.221 56 P CA 0.081 63.227 63.100 0.077 0.000 0.788 56 P CB 0.725 32.357 31.700 -0.113 0.000 0.904 57 L N 0.781 122.038 121.223 0.057 0.000 2.445 57 L HA 0.533 4.872 4.340 -0.001 0.000 0.262 57 L C -1.493 175.435 176.870 0.096 0.000 0.974 57 L CA -0.762 54.095 54.840 0.029 0.000 0.822 57 L CB 2.301 44.344 42.059 -0.026 0.000 1.339 57 L HN 0.103 nan 8.230 nan 0.000 0.409 58 V N 3.784 123.723 119.914 0.040 0.000 2.501 58 V HA 0.336 4.455 4.120 -0.001 0.000 0.277 58 V C -0.263 175.861 176.094 0.050 0.000 1.004 58 V CA -0.543 61.786 62.300 0.049 0.000 0.862 58 V CB 1.295 33.101 31.823 -0.028 0.000 1.035 58 V HN 0.847 nan 8.190 nan 0.000 0.448 59 E N 4.927 125.203 120.200 0.127 0.000 2.238 59 E HA 0.440 4.789 4.350 -0.001 0.000 0.264 59 E C -0.753 175.883 176.600 0.061 0.000 1.136 59 E CA 0.212 56.664 56.400 0.087 0.000 0.929 59 E CB 0.535 30.334 29.700 0.165 0.000 1.010 59 E HN 0.674 nan 8.360 nan 0.000 0.440 60 I N 3.304 123.897 120.570 0.038 0.000 2.787 60 I HA 0.106 4.275 4.170 -0.001 0.000 0.294 60 I C -0.987 175.163 176.117 0.055 0.000 1.365 60 I CA -0.387 60.950 61.300 0.061 0.000 1.029 60 I CB 1.612 39.666 38.000 0.089 0.000 1.313 60 I HN 0.593 nan 8.210 nan 0.000 0.431 61 D N 4.708 125.151 120.400 0.072 0.000 3.059 61 D HA -0.184 4.456 4.640 -0.001 0.000 0.220 61 D C 0.911 177.228 176.300 0.029 0.000 1.169 61 D CA 1.978 56.016 54.000 0.064 0.000 0.902 61 D CB -0.893 39.967 40.800 0.100 0.000 1.116 61 D HN 1.284 nan 8.370 nan 0.000 0.417 62 G N -1.875 106.938 108.800 0.023 0.000 2.268 62 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.240 62 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.240 62 G C 0.449 175.345 174.900 -0.007 0.000 1.010 62 G CA 0.363 45.470 45.100 0.012 0.000 0.618 62 G HN 0.410 nan 8.290 nan 0.000 0.516 63 M N 0.167 119.747 119.600 -0.033 0.000 2.227 63 M HA 0.707 5.187 4.480 -0.001 0.000 0.316 63 M C 0.104 176.366 176.300 -0.064 0.000 1.144 63 M CA 0.176 55.434 55.300 -0.070 0.000 1.121 63 M CB 0.814 33.324 32.600 -0.150 0.000 1.440 63 M HN 0.067 nan 8.290 nan 0.000 0.473 64 M N 2.614 122.170 119.600 -0.074 0.000 1.998 64 M HA 0.405 4.884 4.480 -0.001 0.000 0.289 64 M C -1.128 175.112 176.300 -0.099 0.000 0.886 64 M CA 0.097 55.353 55.300 -0.072 0.000 0.853 64 M CB 0.427 32.995 32.600 -0.052 0.000 1.462 64 M HN 0.429 nan 8.290 nan 0.000 0.375 65 L N 1.135 122.288 121.223 -0.116 0.000 2.456 65 L HA 0.341 4.680 4.340 -0.001 0.000 0.272 65 L C 1.250 178.046 176.870 -0.123 0.000 1.189 65 L CA 0.013 54.768 54.840 -0.142 0.000 0.846 65 L CB 0.469 42.443 42.059 -0.142 0.000 1.111 65 L HN 0.837 nan 8.230 nan 0.000 0.475 66 T N -2.130 112.329 114.554 -0.158 0.000 2.969 66 T HA 0.122 4.472 4.350 -0.001 0.000 0.258 66 T C 0.484 175.087 174.700 -0.162 0.000 0.962 66 T CA -0.301 61.707 62.100 -0.154 0.000 0.903 66 T CB 0.564 69.319 68.868 -0.188 0.000 1.177 66 T HN 0.474 nan 8.240 nan 0.000 0.511 67 Q N 1.889 121.582 119.800 -0.179 0.000 2.348 67 Q HA 0.426 4.765 4.340 -0.001 0.000 0.265 67 Q C 0.766 176.701 176.000 -0.107 0.000 0.998 67 Q CA -0.288 55.429 55.803 -0.143 0.000 0.831 67 Q CB 1.669 30.305 28.738 -0.170 0.000 1.251 67 Q HN 0.214 nan 8.270 nan 0.000 0.456 68 T N 2.307 116.807 114.554 -0.091 0.000 2.270 68 T HA -0.320 4.030 4.350 -0.001 0.000 0.212 68 T C 1.531 176.169 174.700 -0.103 0.000 1.575 68 T CA 2.321 64.362 62.100 -0.099 0.000 1.106 68 T CB -0.084 68.738 68.868 -0.075 0.000 0.844 68 T HN 0.598 nan 8.240 nan 0.000 0.414 69 R N 1.088 121.550 120.500 -0.064 0.000 2.159 69 R HA 0.051 4.390 4.340 -0.001 0.000 0.237 69 R C 2.750 179.017 176.300 -0.056 0.000 1.131 69 R CA 1.021 57.090 56.100 -0.052 0.000 0.982 69 R CB -0.477 29.831 30.300 0.013 0.000 0.868 69 R HN 0.476 nan 8.270 nan 0.000 0.453 70 A N 1.242 124.029 122.820 -0.055 0.000 1.933 70 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 70 A C 2.086 179.636 177.584 -0.058 0.000 1.175 70 A CA 1.169 53.176 52.037 -0.050 0.000 0.628 70 A CB -0.351 18.601 19.000 -0.081 0.000 0.814 70 A HN 0.168 nan 8.150 nan 0.000 0.444 71 I N -0.353 120.161 120.570 -0.093 0.000 2.133 71 I HA -0.233 3.936 4.170 -0.001 0.000 0.238 71 I C 2.402 178.437 176.117 -0.137 0.000 1.074 71 I CA 1.055 62.301 61.300 -0.089 0.000 1.342 71 I CB -0.540 37.388 38.000 -0.121 0.000 1.053 71 I HN 0.267 nan 8.210 nan 0.000 0.404 72 L N 0.245 121.312 121.223 -0.259 0.000 1.997 72 L HA -0.288 4.051 4.340 -0.001 0.000 0.216 72 L C 2.765 179.322 176.870 -0.522 0.000 1.074 72 L CA 1.681 56.223 54.840 -0.496 0.000 0.763 72 L CB -0.862 40.800 42.059 -0.661 0.000 0.890 72 L HN 0.237 nan 8.230 nan 0.000 0.434 73 S N -1.282 114.220 115.700 -0.331 0.000 2.370 73 S HA -0.257 4.212 4.470 -0.001 0.000 0.226 73 S C 1.828 176.376 174.600 -0.087 0.000 1.033 73 S CA 1.576 59.656 58.200 -0.200 0.000 1.011 73 S CB -0.507 62.779 63.200 0.143 0.000 0.852 73 S HN 0.408 nan 8.310 nan 0.000 0.457 74 Y N 2.146 122.351 120.300 -0.159 0.000 2.097 74 Y HA -0.168 4.381 4.550 -0.002 0.000 0.282 74 Y C 1.891 177.655 175.900 -0.226 0.000 1.152 74 Y CA 1.148 59.162 58.100 -0.143 0.000 1.136 74 Y CB -0.794 37.581 38.460 -0.142 0.000 0.975 74 Y HN 0.071 nan 8.280 nan 0.000 0.498 75 L N 0.579 121.582 121.223 -0.365 0.000 1.924 75 L HA -0.235 4.104 4.340 -0.001 0.000 0.222 75 L C 2.829 179.423 176.870 -0.460 0.000 1.081 75 L CA 2.323 56.880 54.840 -0.473 0.000 0.780 75 L CB -1.975 39.919 42.059 -0.276 0.000 0.891 75 L HN 0.350 nan 8.230 nan 0.000 0.434 76 A N -0.777 121.774 122.820 -0.448 0.000 1.944 76 A HA -0.347 3.972 4.320 -0.001 0.000 0.222 76 A C 2.410 179.859 177.584 -0.225 0.000 1.237 76 A CA 3.132 54.928 52.037 -0.402 0.000 0.668 76 A CB -1.247 17.260 19.000 -0.822 0.000 0.830 76 A HN 0.568 nan 8.150 nan 0.000 0.471 77 A N -0.867 121.846 122.820 -0.178 0.000 1.873 77 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 77 A C 2.139 179.638 177.584 -0.142 0.000 1.186 77 A CA 2.085 54.155 52.037 0.056 0.000 0.616 77 A CB -0.525 18.590 19.000 0.192 0.000 0.823 77 A HN 0.598 nan 8.150 nan 0.000 0.442 78 K N -1.448 118.704 120.400 -0.414 0.000 2.044 78 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 78 K C -0.065 176.281 176.600 -0.422 0.000 1.049 78 K CA 1.554 57.491 56.287 -0.582 0.000 0.927 78 K CB -0.275 31.563 32.500 -1.103 0.000 0.713 78 K HN 0.497 nan 8.250 nan 0.000 0.443 79 Y N 1.908 122.122 120.300 -0.142 0.000 2.880 79 Y HA 0.177 4.727 4.550 -0.001 0.000 0.386 79 Y C -0.346 175.528 175.900 -0.042 0.000 1.172 79 Y CA -1.071 56.978 58.100 -0.085 0.000 1.770 79 Y CB -0.886 37.520 38.460 -0.090 0.000 1.809 79 Y HN 0.163 nan 8.280 nan 0.000 0.472 80 N N 0.223 118.973 118.700 0.083 0.000 2.596 80 N HA -0.237 4.503 4.740 -0.001 0.000 0.251 80 N C 0.006 175.573 175.510 0.095 0.000 1.038 80 N CA 0.793 53.888 53.050 0.076 0.000 0.800 80 N CB -0.822 37.699 38.487 0.056 0.000 0.998 80 N HN 0.387 nan 8.380 nan 0.000 0.554 81 L N -1.011 120.282 121.223 0.117 0.000 2.872 81 L HA 0.193 4.532 4.340 -0.001 0.000 0.245 81 L C 0.116 177.122 176.870 0.227 0.000 1.211 81 L CA 0.151 55.079 54.840 0.146 0.000 1.013 81 L CB 0.014 42.166 42.059 0.155 0.000 1.326 81 L HN 0.215 nan 8.230 nan 0.000 0.525 82 Y N 0.288 120.641 120.300 0.089 0.000 2.722 82 Y HA 0.553 5.102 4.550 -0.001 0.000 0.314 82 Y C 1.218 177.151 175.900 0.056 0.000 1.008 82 Y CA -0.794 57.363 58.100 0.095 0.000 1.294 82 Y CB -0.202 38.284 38.460 0.045 0.000 1.231 82 Y HN 0.238 nan 8.280 nan 0.000 0.558 83 G N 1.506 110.433 108.800 0.212 0.000 2.641 83 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.254 83 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.254 83 G C 0.690 175.624 174.900 0.057 0.000 1.315 83 G CA 0.597 45.756 45.100 0.098 0.000 0.907 83 G HN 0.413 nan 8.290 nan 0.000 0.572 84 K N -0.144 120.267 120.400 0.019 0.000 2.431 84 K HA 0.295 4.615 4.320 -0.001 0.000 0.213 84 K C 0.492 177.081 176.600 -0.018 0.000 1.258 84 K CA 0.611 56.900 56.287 0.004 0.000 0.845 84 K CB 0.099 32.601 32.500 0.004 0.000 1.498 84 K HN 0.814 nan 8.250 nan 0.000 0.451 85 D N 0.430 120.817 120.400 -0.021 0.000 2.294 85 D HA 0.122 4.762 4.640 -0.001 0.000 0.250 85 D C 0.712 176.979 176.300 -0.054 0.000 1.058 85 D CA -0.618 53.362 54.000 -0.033 0.000 0.950 85 D CB 0.827 41.613 40.800 -0.022 0.000 1.158 85 D HN -0.219 nan 8.370 nan 0.000 0.453 86 L N 0.577 121.763 121.223 -0.062 0.000 2.129 86 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 86 L C 2.156 178.982 176.870 -0.074 0.000 1.087 86 L CA 1.622 56.414 54.840 -0.080 0.000 0.757 86 L CB -0.880 41.139 42.059 -0.067 0.000 0.896 86 L HN 0.518 nan 8.230 nan 0.000 0.434 87 K N -0.305 120.062 120.400 -0.054 0.000 2.063 87 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 87 K C 2.017 178.581 176.600 -0.061 0.000 1.048 87 K CA 1.442 57.698 56.287 -0.051 0.000 0.928 87 K CB -0.074 32.406 32.500 -0.034 0.000 0.713 87 K HN 0.521 nan 8.250 nan 0.000 0.442 88 E N -0.168 120.001 120.200 -0.051 0.000 2.102 88 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 88 E C 2.147 178.711 176.600 -0.060 0.000 0.971 88 E CA 0.096 56.469 56.400 -0.045 0.000 0.821 88 E CB 0.000 29.697 29.700 -0.005 0.000 0.777 88 E HN 0.162 nan 8.360 nan 0.000 0.460 89 R N 0.963 121.420 120.500 -0.072 0.000 2.139 89 R HA -0.165 4.174 4.340 -0.001 0.000 0.243 89 R C 2.099 178.336 176.300 -0.105 0.000 1.145 89 R CA 1.123 57.155 56.100 -0.113 0.000 0.976 89 R CB -0.066 30.072 30.300 -0.270 0.000 0.866 89 R HN 0.036 nan 8.270 nan 0.000 0.449 90 V N 0.338 120.182 119.914 -0.117 0.000 2.548 90 V HA -0.163 3.956 4.120 -0.001 0.000 0.249 90 V C 2.251 178.238 176.094 -0.179 0.000 1.055 90 V CA 1.639 63.870 62.300 -0.115 0.000 1.065 90 V CB -0.474 31.287 31.823 -0.104 0.000 0.681 90 V HN 0.356 nan 8.190 nan 0.000 0.462 91 R N -0.132 120.215 120.500 -0.255 0.000 2.075 91 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 91 R C 2.264 178.111 176.300 -0.756 0.000 1.126 91 R CA 1.494 57.258 56.100 -0.560 0.000 0.963 91 R CB -0.395 29.628 30.300 -0.461 0.000 0.858 91 R HN 0.421 nan 8.270 nan 0.000 0.435 92 I N 1.249 121.652 120.570 -0.278 0.000 2.058 92 I HA -0.329 3.841 4.170 -0.001 0.000 0.235 92 I C 1.832 177.956 176.117 0.010 0.000 1.053 92 I CA 1.466 62.742 61.300 -0.040 0.000 1.313 92 I CB -0.499 37.635 38.000 0.222 0.000 1.039 92 I HN 0.144 nan 8.210 nan 0.000 0.396 93 D N 0.599 121.071 120.400 0.119 0.000 2.149 93 D HA -0.234 4.405 4.640 -0.001 0.000 0.194 93 D C 2.258 178.604 176.300 0.076 0.000 1.001 93 D CA 1.620 55.724 54.000 0.173 0.000 0.849 93 D CB -0.257 40.636 40.800 0.155 0.000 0.939 93 D HN 0.355 nan 8.370 nan 0.000 0.449 94 M N -0.436 119.134 119.600 -0.051 0.000 2.202 94 M HA -0.205 4.274 4.480 -0.001 0.000 0.262 94 M C 1.968 178.331 176.300 0.106 0.000 1.063 94 M CA 1.146 56.423 55.300 -0.038 0.000 1.097 94 M CB -0.113 32.394 32.600 -0.155 0.000 1.382 94 M HN 0.078 nan 8.290 nan 0.000 0.413 95 Y N -0.216 120.101 120.300 0.028 0.000 2.153 95 Y HA 0.024 4.573 4.550 -0.001 0.000 0.289 95 Y C 2.702 178.650 175.900 0.080 0.000 1.119 95 Y CA 0.754 58.906 58.100 0.087 0.000 1.116 95 Y CB -1.555 36.978 38.460 0.122 0.000 1.004 95 Y HN 0.180 nan 8.280 nan 0.000 0.501 96 A N 0.123 123.016 122.820 0.123 0.000 1.958 96 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 96 A C 2.176 179.826 177.584 0.111 0.000 1.178 96 A CA 2.161 54.177 52.037 -0.034 0.000 0.642 96 A CB -0.947 18.068 19.000 0.024 0.000 0.816 96 A HN 0.548 nan 8.150 nan 0.000 0.453 97 D N -0.825 119.670 120.400 0.158 0.000 2.144 97 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 97 D C 2.056 178.455 176.300 0.165 0.000 0.978 97 D CA 1.386 55.475 54.000 0.148 0.000 0.833 97 D CB -0.213 40.663 40.800 0.126 0.000 0.961 97 D HN 0.391 nan 8.370 nan 0.000 0.470 98 G N 0.284 109.219 108.800 0.224 0.000 2.414 98 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.215 98 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.215 98 G C 1.753 176.828 174.900 0.291 0.000 1.188 98 G CA 2.173 47.502 45.100 0.383 0.000 0.783 98 G HN 0.421 nan 8.290 nan 0.000 0.537 99 T N -0.933 113.719 114.554 0.163 0.000 2.708 99 T HA -0.195 4.154 4.350 -0.001 0.000 0.266 99 T C 2.259 176.894 174.700 -0.107 0.000 1.037 99 T CA 1.803 63.866 62.100 -0.061 0.000 1.146 99 T CB -0.500 68.275 68.868 -0.154 0.000 0.865 99 T HN 0.328 nan 8.240 nan 0.000 0.435 100 Q N 1.410 121.196 119.800 -0.023 0.000 2.062 100 Q HA -0.217 4.122 4.340 -0.001 0.000 0.209 100 Q C 1.984 177.966 176.000 -0.030 0.000 0.996 100 Q CA 2.466 58.271 55.803 0.004 0.000 0.859 100 Q CB -0.618 28.169 28.738 0.082 0.000 0.920 100 Q HN 0.606 nan 8.270 nan 0.000 0.415 101 D N -0.655 119.736 120.400 -0.016 0.000 2.123 101 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 101 D C 1.607 177.807 176.300 -0.167 0.000 0.992 101 D CA 1.070 55.048 54.000 -0.038 0.000 0.833 101 D CB -0.156 40.678 40.800 0.057 0.000 0.954 101 D HN 0.222 nan 8.370 nan 0.000 0.455 102 L N -0.127 120.884 121.223 -0.353 0.000 2.005 102 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 102 L C 2.104 178.835 176.870 -0.231 0.000 1.072 102 L CA 1.599 56.159 54.840 -0.468 0.000 0.744 102 L CB -0.382 41.244 42.059 -0.722 0.000 0.895 102 L HN 0.068 nan 8.230 nan 0.000 0.433 103 M N -1.907 117.591 119.600 -0.171 0.000 2.159 103 M HA -0.249 4.230 4.480 -0.001 0.000 0.263 103 M C 2.229 178.508 176.300 -0.035 0.000 1.063 103 M CA 1.718 56.965 55.300 -0.088 0.000 1.110 103 M CB -0.342 32.210 32.600 -0.080 0.000 1.374 103 M HN 0.368 nan 8.290 nan 0.000 0.411 104 M N 0.559 120.135 119.600 -0.039 0.000 2.117 104 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 104 M C 1.963 178.264 176.300 0.003 0.000 1.065 104 M CA 1.959 57.254 55.300 -0.008 0.000 1.114 104 M CB -0.381 32.213 32.600 -0.009 0.000 1.361 104 M HN 0.187 nan 8.290 nan 0.000 0.408 105 M N -1.075 118.513 119.600 -0.021 0.000 2.202 105 M HA -0.213 4.266 4.480 -0.001 0.000 0.262 105 M C 1.946 178.265 176.300 0.031 0.000 1.063 105 M CA 1.456 56.751 55.300 -0.008 0.000 1.097 105 M CB -0.608 31.972 32.600 -0.034 0.000 1.382 105 M HN 0.271 nan 8.290 nan 0.000 0.413 106 I N -0.009 120.597 120.570 0.059 0.000 2.193 106 I HA -0.186 3.983 4.170 -0.001 0.000 0.240 106 I C 2.676 178.898 176.117 0.175 0.000 1.084 106 I CA 1.137 62.529 61.300 0.153 0.000 1.365 106 I CB -0.658 37.417 38.000 0.124 0.000 1.064 106 I HN 0.226 nan 8.210 nan 0.000 0.410 107 A N -0.077 122.826 122.820 0.139 0.000 2.131 107 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 107 A C 2.392 180.114 177.584 0.230 0.000 1.158 107 A CA 1.645 53.795 52.037 0.188 0.000 0.665 107 A CB -0.683 18.408 19.000 0.152 0.000 0.795 107 A HN 0.333 nan 8.150 nan 0.000 0.460 108 V N -1.163 118.834 119.914 0.139 0.000 2.825 108 V HA 0.104 4.223 4.120 -0.001 0.000 0.246 108 V C 2.672 178.864 176.094 0.163 0.000 1.068 108 V CA 1.407 63.770 62.300 0.104 0.000 1.088 108 V CB -0.267 31.561 31.823 0.007 0.000 0.733 108 V HN 0.560 nan 8.190 nan 0.000 0.468 109 A N 1.721 124.570 122.820 0.048 0.000 1.997 109 A HA -0.135 4.184 4.320 -0.001 0.000 0.221 109 A C 0.537 178.101 177.584 -0.034 0.000 1.172 109 A CA 2.155 54.125 52.037 -0.112 0.000 0.645 109 A CB -1.933 16.757 19.000 -0.517 0.000 0.813 109 A HN 0.633 nan 8.150 nan 0.000 0.454 110 P HA -0.158 nan 4.420 nan 0.000 0.216 110 P C 1.002 178.301 177.300 -0.003 0.000 1.150 110 P CA 1.028 64.168 63.100 0.067 0.000 0.837 110 P CB -0.300 31.450 31.700 0.084 0.000 0.786 111 F N -0.128 119.793 119.950 -0.049 0.000 2.325 111 F HA 0.000 4.527 4.527 -0.001 0.000 0.299 111 F C 1.503 177.286 175.800 -0.029 0.000 1.090 111 F CA 0.631 58.577 58.000 -0.090 0.000 1.392 111 F CB -1.170 37.709 39.000 -0.201 0.000 1.053 111 F HN -0.198 nan 8.300 nan 0.000 0.521 112 K N 0.093 120.593 120.400 0.167 0.000 2.234 112 K HA 0.076 4.395 4.320 -0.001 0.000 0.251 112 K C 0.589 177.221 176.600 0.053 0.000 1.011 112 K CA 0.095 56.438 56.287 0.093 0.000 0.889 112 K CB -0.081 32.438 32.500 0.031 0.000 1.011 112 K HN -0.161 nan 8.250 nan 0.000 0.505 113 T N 2.397 116.979 114.554 0.047 0.000 2.898 113 T HA 0.072 4.421 4.350 -0.001 0.000 0.301 113 T C -1.430 173.281 174.700 0.018 0.000 1.049 113 T CA -1.835 60.286 62.100 0.035 0.000 1.095 113 T CB 0.505 69.396 68.868 0.038 0.000 0.976 113 T HN 0.380 nan 8.240 nan 0.000 0.539 114 P HA -0.207 nan 4.420 nan 0.000 0.217 114 P C 1.020 178.332 177.300 0.021 0.000 1.158 114 P CA 1.820 64.933 63.100 0.022 0.000 0.887 114 P CB 0.157 31.872 31.700 0.026 0.000 0.792 115 K N -0.512 119.901 120.400 0.021 0.000 2.097 115 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 115 K C 2.256 178.863 176.600 0.011 0.000 1.050 115 K CA 1.235 57.535 56.287 0.020 0.000 0.938 115 K CB -0.268 32.245 32.500 0.021 0.000 0.718 115 K HN 0.113 nan 8.250 nan 0.000 0.442 116 E N 1.473 121.676 120.200 0.004 0.000 2.006 116 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 116 E C 1.891 178.459 176.600 -0.053 0.000 0.993 116 E CA 1.508 57.902 56.400 -0.009 0.000 0.808 116 E CB -0.010 29.693 29.700 0.005 0.000 0.764 116 E HN 0.231 nan 8.360 nan 0.000 0.449 117 K N 1.000 121.349 120.400 -0.086 0.000 2.211 117 K HA -0.212 4.107 4.320 -0.001 0.000 0.204 117 K C 1.931 178.400 176.600 -0.217 0.000 1.047 117 K CA 1.468 57.613 56.287 -0.237 0.000 0.935 117 K CB -0.107 32.262 32.500 -0.219 0.000 0.728 117 K HN 0.081 nan 8.250 nan 0.000 0.452 118 E N 1.658 121.840 120.200 -0.030 0.000 2.015 118 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 118 E C 1.835 178.473 176.600 0.062 0.000 0.991 118 E CA 1.201 57.643 56.400 0.070 0.000 0.802 118 E CB 0.020 29.759 29.700 0.065 0.000 0.759 118 E HN 0.293 nan 8.360 nan 0.000 0.447 119 E N 0.424 120.639 120.200 0.025 0.000 2.153 119 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 119 E C 2.207 178.820 176.600 0.022 0.000 0.988 119 E CA 0.713 57.131 56.400 0.029 0.000 0.811 119 E CB -0.164 29.547 29.700 0.020 0.000 0.746 119 E HN 0.144 nan 8.360 nan 0.000 0.466 120 S N 0.077 115.759 115.700 -0.030 0.000 2.387 120 S HA -0.098 4.371 4.470 -0.001 0.000 0.226 120 S C 1.716 176.330 174.600 0.022 0.000 1.026 120 S CA 0.486 58.661 58.200 -0.043 0.000 0.972 120 S CB -0.207 62.922 63.200 -0.118 0.000 0.814 120 S HN 0.264 nan 8.310 nan 0.000 0.477 121 Y N 2.504 122.823 120.300 0.030 0.000 2.114 121 Y HA -0.135 4.414 4.550 -0.001 0.000 0.284 121 Y C 2.198 178.112 175.900 0.024 0.000 1.143 121 Y CA 0.733 58.848 58.100 0.026 0.000 1.135 121 Y CB -1.130 37.349 38.460 0.031 0.000 0.980 121 Y HN 0.212 nan 8.280 nan 0.000 0.499 122 D N -0.302 120.219 120.400 0.201 0.000 2.116 122 D HA -0.206 4.433 4.640 -0.001 0.000 0.193 122 D C 2.240 178.597 176.300 0.096 0.000 0.998 122 D CA 1.299 55.372 54.000 0.122 0.000 0.836 122 D CB -0.790 40.065 40.800 0.092 0.000 0.951 122 D HN 0.232 nan 8.370 nan 0.000 0.449 123 L N 0.552 121.825 121.223 0.084 0.000 2.042 123 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 123 L C 2.034 178.938 176.870 0.056 0.000 1.076 123 L CA 1.338 56.215 54.840 0.062 0.000 0.749 123 L CB -0.338 41.749 42.059 0.046 0.000 0.893 123 L HN 0.068 nan 8.230 nan 0.000 0.432 124 I N -1.396 119.216 120.570 0.070 0.000 2.208 124 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 124 I C 2.255 178.378 176.117 0.009 0.000 1.097 124 I CA 0.945 62.267 61.300 0.036 0.000 1.363 124 I CB -0.388 37.669 38.000 0.095 0.000 1.051 124 I HN 0.273 nan 8.210 nan 0.000 0.413 125 L N 0.233 121.486 121.223 0.049 0.000 2.017 125 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 125 L C 2.696 179.596 176.870 0.051 0.000 1.073 125 L CA 1.787 56.658 54.840 0.051 0.000 0.745 125 L CB -0.844 41.258 42.059 0.072 0.000 0.894 125 L HN 0.098 nan 8.230 nan 0.000 0.432 126 S N -1.152 114.583 115.700 0.059 0.000 2.382 126 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 126 S C 2.113 176.749 174.600 0.059 0.000 1.027 126 S CA 1.110 59.348 58.200 0.065 0.000 0.991 126 S CB -0.266 62.971 63.200 0.062 0.000 0.823 126 S HN 0.323 nan 8.310 nan 0.000 0.469 127 R N 0.525 121.056 120.500 0.051 0.000 2.193 127 R HA 0.123 4.462 4.340 -0.001 0.000 0.213 127 R C 2.134 178.501 176.300 0.111 0.000 1.055 127 R CA 0.839 57.000 56.100 0.103 0.000 0.995 127 R CB -0.167 30.207 30.300 0.123 0.000 0.893 127 R HN 0.389 nan 8.270 nan 0.000 0.459 128 A N 0.642 123.412 122.820 -0.083 0.000 1.903 128 A HA -0.025 4.294 4.320 -0.001 0.000 0.213 128 A C 1.766 179.170 177.584 -0.300 0.000 1.185 128 A CA 0.815 52.616 52.037 -0.392 0.000 0.628 128 A CB -0.032 18.648 19.000 -0.533 0.000 0.830 128 A HN 0.174 nan 8.150 nan 0.000 0.446 129 K N -0.467 119.924 120.400 -0.014 0.000 2.062 129 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 129 K C 0.347 177.051 176.600 0.174 0.000 1.051 129 K CA 1.549 57.927 56.287 0.152 0.000 0.941 129 K CB -0.057 32.582 32.500 0.231 0.000 0.719 129 K HN 0.412 nan 8.250 nan 0.000 0.440 130 T N 0.429 115.050 114.554 0.111 0.000 3.275 130 T HA 0.257 4.606 4.350 -0.001 0.000 0.265 130 T C 0.529 175.253 174.700 0.041 0.000 0.978 130 T CA -0.351 61.809 62.100 0.100 0.000 0.923 130 T CB 0.433 69.353 68.868 0.086 0.000 1.126 130 T HN 0.218 nan 8.240 nan 0.000 0.538 131 R N -0.922 119.583 120.500 0.009 0.000 3.218 131 R HA 0.068 4.407 4.340 -0.001 0.000 0.043 131 R C 0.230 176.403 176.300 -0.211 0.000 0.800 131 R CA 0.044 56.078 56.100 -0.111 0.000 2.748 131 R CB -0.118 30.099 30.300 -0.137 0.000 1.285 131 R HN 0.237 nan 8.270 nan 0.000 0.496 132 Y N -0.169 120.032 120.300 -0.166 0.000 2.397 132 Y HA 0.207 4.756 4.550 -0.001 0.000 0.292 132 Y C 1.690 177.572 175.900 -0.029 0.000 1.115 132 Y CA 0.843 58.855 58.100 -0.148 0.000 1.208 132 Y CB 0.105 38.411 38.460 -0.257 0.000 1.046 132 Y HN 0.039 nan 8.280 nan 0.000 0.552 133 F N 0.036 119.993 119.950 0.011 0.000 2.118 133 F HA 0.060 4.586 4.527 -0.001 0.000 0.293 133 F C -0.472 175.223 175.800 -0.175 0.000 1.102 133 F CA -0.103 57.752 58.000 -0.242 0.000 1.247 133 F CB -2.207 36.299 39.000 -0.824 0.000 1.017 133 F HN -0.068 nan 8.300 nan 0.000 0.475 134 P HA -0.162 nan 4.420 nan 0.000 0.217 134 P C 2.073 179.440 177.300 0.112 0.000 1.148 134 P CA 1.422 64.688 63.100 0.276 0.000 0.834 134 P CB 0.003 31.861 31.700 0.264 0.000 0.783 135 V N -1.758 118.150 119.914 -0.011 0.000 2.307 135 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 135 V C 2.064 178.009 176.094 -0.247 0.000 1.045 135 V CA 1.779 63.967 62.300 -0.187 0.000 1.024 135 V CB -1.268 30.326 31.823 -0.381 0.000 0.651 135 V HN 0.001 nan 8.190 nan 0.000 0.449 136 F N 0.459 120.331 119.950 -0.130 0.000 2.234 136 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 136 F C 2.427 178.138 175.800 -0.147 0.000 1.087 136 F CA 1.671 59.540 58.000 -0.218 0.000 1.340 136 F CB -0.418 38.442 39.000 -0.234 0.000 1.031 136 F HN 0.179 nan 8.300 nan 0.000 0.500 137 E N 0.821 121.108 120.200 0.144 0.000 2.085 137 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 137 E C 2.055 178.705 176.600 0.083 0.000 0.994 137 E CA 1.465 57.954 56.400 0.147 0.000 0.801 137 E CB -0.081 29.804 29.700 0.309 0.000 0.743 137 E HN 0.032 nan 8.360 nan 0.000 0.453 138 K N -0.039 120.387 120.400 0.044 0.000 2.097 138 K HA 0.044 4.363 4.320 -0.001 0.000 0.205 138 K C 1.957 178.537 176.600 -0.033 0.000 1.050 138 K CA 1.165 57.456 56.287 0.008 0.000 0.938 138 K CB -0.252 32.239 32.500 -0.015 0.000 0.718 138 K HN 0.221 nan 8.250 nan 0.000 0.442 139 I N 0.304 120.806 120.570 -0.112 0.000 2.208 139 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 139 I C 1.592 177.613 176.117 -0.159 0.000 1.097 139 I CA 0.717 61.885 61.300 -0.220 0.000 1.363 139 I CB -0.285 37.514 38.000 -0.335 0.000 1.051 139 I HN 0.098 nan 8.210 nan 0.000 0.413 140 L N 0.716 121.963 121.223 0.039 0.000 2.044 140 L HA -0.158 4.182 4.340 -0.001 0.000 0.205 140 L C 2.471 179.492 176.870 0.252 0.000 1.075 140 L CA 1.743 56.738 54.840 0.258 0.000 0.747 140 L CB -1.359 40.781 42.059 0.136 0.000 0.903 140 L HN 0.247 nan 8.230 nan 0.000 0.435 141 K N -0.197 120.284 120.400 0.134 0.000 2.026 141 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 141 K C 1.681 178.349 176.600 0.113 0.000 1.048 141 K CA 1.661 58.008 56.287 0.100 0.000 0.929 141 K CB 0.056 32.594 32.500 0.064 0.000 0.713 141 K HN 0.240 nan 8.250 nan 0.000 0.439 142 D N -0.182 120.284 120.400 0.110 0.000 2.144 142 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 142 D C 1.735 178.136 176.300 0.169 0.000 0.984 142 D CA 1.235 55.294 54.000 0.098 0.000 0.834 142 D CB -0.138 40.689 40.800 0.044 0.000 0.955 142 D HN 0.571 nan 8.370 nan 0.000 0.465 143 H N -1.049 118.037 119.070 0.027 0.000 2.705 143 H HA 0.291 4.846 4.556 -0.001 0.000 0.269 143 H C 0.819 176.172 175.328 0.041 0.000 0.998 143 H CA 0.480 56.550 56.048 0.038 0.000 1.193 143 H CB -0.493 29.299 29.762 0.051 0.000 1.485 143 H HN -0.033 nan 8.280 nan 0.000 0.521 144 G N 1.435 110.262 108.800 0.046 0.000 2.172 144 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 144 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 144 G C -0.619 174.104 174.900 -0.294 0.000 0.743 144 G CA 0.917 45.963 45.100 -0.089 0.000 1.146 144 G HN 0.696 nan 8.290 nan 0.000 0.327 145 E N -0.260 119.684 120.200 -0.426 0.000 2.449 145 E HA 0.649 4.998 4.350 -0.001 0.000 0.278 145 E C 1.118 177.646 176.600 -0.120 0.000 0.992 145 E CA -0.534 55.670 56.400 -0.327 0.000 0.807 145 E CB 1.210 30.607 29.700 -0.505 0.000 1.350 145 E HN 0.546 nan 8.360 nan 0.000 0.462 146 A N 1.029 123.786 122.820 -0.105 0.000 1.832 146 A HA 0.025 4.344 4.320 -0.001 0.000 0.214 146 A C 0.616 178.087 177.584 -0.188 0.000 1.200 146 A CA 1.172 53.063 52.037 -0.245 0.000 0.610 146 A CB -0.456 18.224 19.000 -0.533 0.000 0.842 146 A HN 0.403 nan 8.150 nan 0.000 0.444 147 F N -2.100 117.960 119.950 0.183 0.000 2.112 147 F HA 0.401 4.928 4.527 -0.001 0.000 0.268 147 F C 1.360 177.341 175.800 0.302 0.000 1.100 147 F CA -0.359 57.798 58.000 0.262 0.000 1.170 147 F CB -0.087 39.029 39.000 0.193 0.000 1.714 147 F HN 0.048 nan 8.300 nan 0.000 0.525 148 L N -1.053 120.478 121.223 0.513 0.000 2.609 148 L HA 0.300 4.639 4.340 -0.001 0.000 0.230 148 L C 0.796 177.889 176.870 0.372 0.000 1.064 148 L CA 0.707 55.764 54.840 0.363 0.000 0.873 148 L CB 0.635 42.836 42.059 0.237 0.000 1.139 148 L HN 0.482 nan 8.230 nan 0.000 0.490 149 V N -1.744 118.373 119.914 0.338 0.000 4.213 149 V HA 0.419 4.538 4.120 -0.001 0.000 0.179 149 V C 1.424 177.635 176.094 0.196 0.000 1.148 149 V CA 0.580 63.027 62.300 0.245 0.000 1.346 149 V CB 0.565 32.493 31.823 0.175 0.000 1.703 149 V HN 0.187 nan 8.190 nan 0.000 0.525 150 G N 0.777 109.654 108.800 0.129 0.000 3.379 150 G HA2 0.073 4.032 3.960 -0.001 0.000 0.253 150 G HA3 0.073 4.032 3.960 -0.001 0.000 0.253 150 G C 0.573 175.515 174.900 0.070 0.000 1.262 150 G CA 0.490 45.639 45.100 0.082 0.000 0.959 150 G HN 0.762 nan 8.290 nan 0.000 0.524 151 N N -0.721 118.073 118.700 0.157 0.000 2.738 151 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 151 N C -0.168 175.306 175.510 -0.060 0.000 1.047 151 N CA 0.912 54.102 53.050 0.234 0.000 0.707 151 N CB -0.556 38.040 38.487 0.181 0.000 0.937 151 N HN 0.611 nan 8.380 nan 0.000 0.545 152 Q N 0.157 119.654 119.800 -0.506 0.000 2.482 152 Q HA 0.388 4.727 4.340 -0.001 0.000 0.286 152 Q C -1.337 173.959 176.000 -1.175 0.000 1.007 152 Q CA -0.774 54.420 55.803 -1.014 0.000 0.801 152 Q CB 1.328 29.846 28.738 -0.368 0.000 1.455 152 Q HN 0.241 nan 8.270 nan 0.000 0.398 153 L N 1.780 122.388 121.223 -1.025 0.000 2.455 153 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 153 L C -1.112 175.744 176.870 -0.023 0.000 1.174 153 L CA 1.179 55.872 54.840 -0.245 0.000 0.869 153 L CB 0.822 42.895 42.059 0.024 0.000 1.130 153 L HN 0.605 nan 8.230 nan 0.000 0.474 154 S N 4.243 120.023 115.700 0.134 0.000 2.632 154 S HA 0.221 4.690 4.470 -0.001 0.000 0.289 154 S C 0.270 175.003 174.600 0.222 0.000 1.115 154 S CA -0.537 57.767 58.200 0.173 0.000 0.889 154 S CB 1.138 64.446 63.200 0.179 0.000 1.116 154 S HN 0.872 nan 8.310 nan 0.000 0.486 155 W N 1.460 122.799 121.300 0.066 0.000 2.611 155 W HA -0.000 4.659 4.660 -0.002 0.000 0.251 155 W C 1.047 177.604 176.519 0.063 0.000 1.265 155 W CA 0.925 58.282 57.345 0.019 0.000 1.295 155 W CB -0.284 29.117 29.460 -0.099 0.000 1.129 155 W HN 0.744 nan 8.180 nan 0.000 0.630 156 A N 0.897 123.567 122.820 -0.249 0.000 1.970 156 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 156 A C 1.758 179.250 177.584 -0.154 0.000 1.170 156 A CA 1.530 53.371 52.037 -0.326 0.000 0.645 156 A CB -0.731 18.310 19.000 0.069 0.000 0.816 156 A HN 0.171 nan 8.150 nan 0.000 0.447 157 D N 0.444 120.887 120.400 0.071 0.000 2.084 157 D HA -0.134 4.505 4.640 -0.001 0.000 0.194 157 D C 1.929 178.345 176.300 0.193 0.000 0.990 157 D CA 1.361 55.530 54.000 0.280 0.000 0.826 157 D CB -0.300 40.744 40.800 0.407 0.000 0.971 157 D HN 0.492 nan 8.370 nan 0.000 0.453 158 I N 0.741 121.372 120.570 0.102 0.000 2.045 158 I HA -0.352 3.817 4.170 -0.001 0.000 0.233 158 I C 2.670 178.685 176.117 -0.171 0.000 1.048 158 I CA 1.246 62.583 61.300 0.060 0.000 1.313 158 I CB -0.494 37.622 38.000 0.194 0.000 1.043 158 I HN -0.030 nan 8.210 nan 0.000 0.393 159 Q N 0.904 120.498 119.800 -0.342 0.000 2.182 159 Q HA -0.289 4.050 4.340 -0.001 0.000 0.213 159 Q C 1.983 177.719 176.000 -0.441 0.000 1.000 159 Q CA 2.309 57.777 55.803 -0.558 0.000 0.889 159 Q CB -0.574 27.427 28.738 -1.229 0.000 0.932 159 Q HN 0.481 nan 8.270 nan 0.000 0.415 160 L N -0.549 120.450 121.223 -0.374 0.000 2.027 160 L HA -0.071 4.268 4.340 -0.001 0.000 0.206 160 L C 2.152 178.904 176.870 -0.195 0.000 1.074 160 L CA 1.718 56.320 54.840 -0.398 0.000 0.745 160 L CB -0.900 40.815 42.059 -0.574 0.000 0.898 160 L HN 0.510 nan 8.230 nan 0.000 0.433 161 L N -0.231 120.974 121.223 -0.030 0.000 1.971 161 L HA -0.310 4.029 4.340 -0.001 0.000 0.215 161 L C 2.610 179.371 176.870 -0.181 0.000 1.072 161 L CA 2.355 57.193 54.840 -0.003 0.000 0.758 161 L CB -0.487 41.587 42.059 0.025 0.000 0.889 161 L HN 0.590 nan 8.230 nan 0.000 0.433 162 E N -0.231 119.629 120.200 -0.566 0.000 2.086 162 E HA -0.306 4.043 4.350 -0.001 0.000 0.200 162 E C 1.983 178.392 176.600 -0.318 0.000 1.012 162 E CA 1.700 57.619 56.400 -0.802 0.000 0.812 162 E CB -0.165 28.682 29.700 -1.422 0.000 0.743 162 E HN 0.598 nan 8.360 nan 0.000 0.453 163 A N 0.906 123.559 122.820 -0.278 0.000 1.908 163 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 163 A C 2.209 179.787 177.584 -0.010 0.000 1.181 163 A CA 1.733 53.676 52.037 -0.157 0.000 0.627 163 A CB -0.681 18.196 19.000 -0.205 0.000 0.818 163 A HN 0.412 nan 8.150 nan 0.000 0.445 164 I N -0.475 120.105 120.570 0.017 0.000 2.252 164 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 164 I C 2.387 178.536 176.117 0.053 0.000 1.102 164 I CA 0.927 62.269 61.300 0.070 0.000 1.385 164 I CB -0.474 37.501 38.000 -0.042 0.000 1.064 164 I HN 0.274 nan 8.210 nan 0.000 0.414 165 L N -0.006 121.245 121.223 0.047 0.000 1.970 165 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 165 L C 2.745 179.662 176.870 0.079 0.000 1.071 165 L CA 1.687 56.580 54.840 0.089 0.000 0.751 165 L CB -0.503 41.668 42.059 0.186 0.000 0.889 165 L HN 0.291 nan 8.230 nan 0.000 0.432 166 M N -0.527 119.112 119.600 0.064 0.000 2.195 166 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 166 M C 1.985 178.309 176.300 0.040 0.000 1.066 166 M CA 1.442 56.773 55.300 0.052 0.000 1.089 166 M CB 0.035 32.649 32.600 0.023 0.000 1.377 166 M HN 0.074 nan 8.290 nan 0.000 0.411 167 V N -0.418 119.535 119.914 0.064 0.000 2.488 167 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 167 V C 1.847 177.982 176.094 0.068 0.000 1.046 167 V CA 1.679 64.029 62.300 0.084 0.000 1.053 167 V CB -0.701 31.249 31.823 0.211 0.000 0.679 167 V HN 0.473 nan 8.190 nan 0.000 0.458 168 E N 0.203 120.440 120.200 0.061 0.000 2.204 168 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 168 E C 2.079 178.688 176.600 0.015 0.000 0.989 168 E CA 0.982 57.404 56.400 0.036 0.000 0.824 168 E CB -0.110 29.605 29.700 0.026 0.000 0.756 168 E HN 0.667 nan 8.360 nan 0.000 0.477 169 E N -0.002 120.205 120.200 0.012 0.000 2.396 169 E HA -0.183 4.166 4.350 -0.001 0.000 0.200 169 E C 1.335 177.903 176.600 -0.053 0.000 1.023 169 E CA 0.544 56.939 56.400 -0.010 0.000 0.857 169 E CB 0.161 29.863 29.700 0.003 0.000 0.775 169 E HN 0.161 nan 8.360 nan 0.000 0.525 170 L N -1.163 120.022 121.223 -0.064 0.000 2.433 170 L HA 0.122 4.461 4.340 -0.001 0.000 0.200 170 L C 0.867 177.701 176.870 -0.059 0.000 1.059 170 L CA 0.471 55.239 54.840 -0.121 0.000 0.835 170 L CB 0.574 42.532 42.059 -0.169 0.000 1.076 170 L HN -0.227 nan 8.230 nan 0.000 0.481 171 S N -0.945 114.747 115.700 -0.013 0.000 2.756 171 S HA 0.628 5.097 4.470 -0.001 0.000 0.303 171 S C 0.661 175.278 174.600 0.027 0.000 1.135 171 S CA -0.181 58.028 58.200 0.015 0.000 1.066 171 S CB 1.413 64.637 63.200 0.040 0.000 1.008 171 S HN 0.208 nan 8.310 nan 0.000 0.482 172 A N 6.380 129.211 122.820 0.018 0.000 1.898 172 A HA 0.183 4.502 4.320 -0.001 0.000 0.216 172 A C -0.496 177.103 177.584 0.025 0.000 1.181 172 A CA 0.895 52.942 52.037 0.018 0.000 0.620 172 A CB -1.087 17.919 19.000 0.010 0.000 0.819 172 A HN 0.716 nan 8.150 nan 0.000 0.442 173 P HA 0.052 nan 4.420 nan 0.000 0.253 173 P C 1.219 178.558 177.300 0.066 0.000 1.281 173 P CA 0.394 63.518 63.100 0.039 0.000 0.792 173 P CB 0.064 31.785 31.700 0.034 0.000 1.193 174 V N 0.916 120.877 119.914 0.078 0.000 2.287 174 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 174 V C 2.072 178.268 176.094 0.169 0.000 1.053 174 V CA 1.662 64.041 62.300 0.131 0.000 1.027 174 V CB -0.836 31.069 31.823 0.137 0.000 0.646 174 V HN 0.058 nan 8.190 nan 0.000 0.447 175 L N 0.684 121.949 121.223 0.071 0.000 2.700 175 L HA -0.042 4.297 4.340 -0.001 0.000 0.240 175 L C 2.515 179.473 176.870 0.147 0.000 1.162 175 L CA 1.069 55.974 54.840 0.108 0.000 0.874 175 L CB -0.741 41.300 42.059 -0.030 0.000 1.001 175 L HN 0.501 nan 8.230 nan 0.000 0.447 176 S N 0.874 116.640 115.700 0.111 0.000 2.407 176 S HA -0.225 4.244 4.470 -0.001 0.000 0.235 176 S C 1.056 175.624 174.600 -0.053 0.000 1.036 176 S CA 2.083 60.302 58.200 0.032 0.000 1.013 176 S CB -0.064 63.155 63.200 0.032 0.000 0.820 176 S HN 0.547 nan 8.310 nan 0.000 0.476 177 D N -0.689 119.611 120.400 -0.167 0.000 2.440 177 D HA 0.254 4.893 4.640 -0.001 0.000 0.216 177 D C -0.810 174.979 176.300 -0.852 0.000 1.150 177 D CA -0.007 53.679 54.000 -0.523 0.000 0.832 177 D CB 0.283 40.665 40.800 -0.698 0.000 0.992 177 D HN 0.384 nan 8.370 nan 0.000 0.502 178 F N -0.139 119.793 119.950 -0.029 0.000 2.449 178 F HA 0.348 4.874 4.527 -0.001 0.000 0.329 178 F C -1.748 174.026 175.800 -0.042 0.000 1.245 178 F CA -2.232 55.745 58.000 -0.039 0.000 1.193 178 F CB 1.385 40.337 39.000 -0.079 0.000 1.425 178 F HN -0.194 nan 8.300 nan 0.000 0.544 179 P HA -0.260 nan 4.420 nan 0.000 0.214 179 P C 1.991 179.325 177.300 0.057 0.000 1.172 179 P CA 1.472 64.591 63.100 0.031 0.000 0.925 179 P CB 0.279 31.982 31.700 0.004 0.000 0.793 180 L N -1.846 119.421 121.223 0.072 0.000 2.189 180 L HA -0.172 4.167 4.340 -0.001 0.000 0.214 180 L C 2.362 179.296 176.870 0.107 0.000 1.097 180 L CA 1.752 56.641 54.840 0.082 0.000 0.764 180 L CB -1.637 40.473 42.059 0.084 0.000 0.900 180 L HN 0.104 nan 8.230 nan 0.000 0.436 181 L N -1.240 120.042 121.223 0.098 0.000 2.049 181 L HA -0.183 4.156 4.340 -0.001 0.000 0.203 181 L C 2.673 179.611 176.870 0.114 0.000 1.074 181 L CA 0.808 55.699 54.840 0.085 0.000 0.749 181 L CB -0.406 41.629 42.059 -0.041 0.000 0.907 181 L HN 0.266 nan 8.230 nan 0.000 0.439 182 Q N 0.018 119.851 119.800 0.055 0.000 2.096 182 Q HA -0.285 4.054 4.340 -0.001 0.000 0.208 182 Q C 2.362 178.380 176.000 0.030 0.000 0.993 182 Q CA 1.961 57.780 55.803 0.027 0.000 0.862 182 Q CB -0.417 28.331 28.738 0.016 0.000 0.915 182 Q HN 0.574 nan 8.270 nan 0.000 0.416 183 A N 0.699 123.545 122.820 0.044 0.000 1.908 183 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 183 A C 1.890 179.485 177.584 0.019 0.000 1.181 183 A CA 1.427 53.478 52.037 0.024 0.000 0.627 183 A CB -0.875 18.145 19.000 0.033 0.000 0.818 183 A HN 0.469 nan 8.150 nan 0.000 0.445 184 F N 0.800 120.718 119.950 -0.054 0.000 2.126 184 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 184 F C 2.184 177.947 175.800 -0.062 0.000 1.096 184 F CA 2.299 60.260 58.000 -0.066 0.000 1.255 184 F CB -0.219 38.745 39.000 -0.060 0.000 0.997 184 F HN 0.249 nan 8.300 nan 0.000 0.479 185 K N -0.194 120.154 120.400 -0.086 0.000 1.991 185 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 185 K C 2.244 178.743 176.600 -0.169 0.000 1.049 185 K CA 2.480 58.687 56.287 -0.133 0.000 0.932 185 K CB -0.750 31.739 32.500 -0.018 0.000 0.717 185 K HN 0.469 nan 8.250 nan 0.000 0.441 186 T N -0.936 113.554 114.554 -0.108 0.000 2.746 186 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 186 T C 2.066 176.688 174.700 -0.130 0.000 1.039 186 T CA 1.381 63.427 62.100 -0.091 0.000 1.142 186 T CB -0.349 68.486 68.868 -0.056 0.000 0.866 186 T HN 0.392 nan 8.240 nan 0.000 0.444 187 R N 0.551 120.945 120.500 -0.177 0.000 2.080 187 R HA -0.070 4.269 4.340 -0.001 0.000 0.236 187 R C 2.305 178.458 176.300 -0.245 0.000 1.137 187 R CA 1.911 57.888 56.100 -0.205 0.000 0.943 187 R CB -0.389 29.770 30.300 -0.235 0.000 0.846 187 R HN 0.391 nan 8.270 nan 0.000 0.431 188 I N 0.798 121.139 120.570 -0.380 0.000 2.353 188 I HA -0.117 4.052 4.170 -0.001 0.000 0.248 188 I C 2.203 178.234 176.117 -0.145 0.000 1.119 188 I CA 1.035 62.140 61.300 -0.326 0.000 1.417 188 I CB -1.103 36.547 38.000 -0.584 0.000 1.078 188 I HN 0.195 nan 8.210 nan 0.000 0.421 189 S N 1.257 116.883 115.700 -0.123 0.000 2.359 189 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 189 S C 1.535 176.119 174.600 -0.027 0.000 1.035 189 S CA 1.190 59.369 58.200 -0.035 0.000 1.018 189 S CB -0.429 62.754 63.200 -0.029 0.000 0.876 189 S HN 0.500 nan 8.310 nan 0.000 0.448 190 N N 1.067 119.738 118.700 -0.048 0.000 2.567 190 N HA 0.111 4.850 4.740 -0.001 0.000 0.195 190 N C -0.198 175.297 175.510 -0.024 0.000 1.242 190 N CA 0.245 53.275 53.050 -0.034 0.000 0.884 190 N CB -0.092 38.371 38.487 -0.040 0.000 1.007 190 N HN 0.431 nan 8.380 nan 0.000 0.450 191 I N 1.641 122.200 120.570 -0.018 0.000 2.556 191 I HA 0.032 4.201 4.170 -0.001 0.000 0.284 191 I C -1.189 174.935 176.117 0.012 0.000 1.114 191 I CA -1.697 59.607 61.300 0.006 0.000 1.418 191 I CB 0.945 38.961 38.000 0.027 0.000 1.394 191 I HN -0.196 nan 8.210 nan 0.000 0.552 192 P HA -0.293 nan 4.420 nan 0.000 0.212 192 P C 1.610 178.915 177.300 0.009 0.000 1.128 192 P CA 2.487 65.591 63.100 0.007 0.000 0.961 192 P CB -0.195 31.510 31.700 0.008 0.000 0.782 193 T N -2.659 111.903 114.554 0.012 0.000 2.759 193 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 193 T C 1.762 176.479 174.700 0.029 0.000 1.042 193 T CA 1.443 63.551 62.100 0.013 0.000 1.140 193 T CB -1.239 67.629 68.868 0.000 0.000 0.864 193 T HN -0.088 nan 8.240 nan 0.000 0.455 194 I N 1.601 122.191 120.570 0.034 0.000 2.315 194 I HA -0.034 4.135 4.170 -0.001 0.000 0.248 194 I C 2.584 178.729 176.117 0.047 0.000 1.117 194 I CA 1.330 62.659 61.300 0.049 0.000 1.404 194 I CB -1.002 37.042 38.000 0.072 0.000 1.071 194 I HN 0.355 nan 8.210 nan 0.000 0.419 195 K N 1.464 121.878 120.400 0.024 0.000 2.025 195 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 195 K C 2.226 178.822 176.600 -0.007 0.000 1.049 195 K CA 1.345 57.634 56.287 0.004 0.000 0.933 195 K CB 0.028 32.524 32.500 -0.007 0.000 0.714 195 K HN 0.051 nan 8.250 nan 0.000 0.438 196 K N -0.109 120.293 120.400 0.002 0.000 2.020 196 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 196 K C 1.940 178.523 176.600 -0.028 0.000 1.050 196 K CA 1.948 58.227 56.287 -0.014 0.000 0.929 196 K CB -0.328 32.171 32.500 -0.002 0.000 0.714 196 K HN 0.158 nan 8.250 nan 0.000 0.443 197 F N 1.029 120.886 119.950 -0.154 0.000 2.269 197 F HA -0.093 4.433 4.527 -0.001 0.000 0.301 197 F C 1.467 177.110 175.800 -0.262 0.000 1.082 197 F CA 1.114 58.977 58.000 -0.228 0.000 1.360 197 F CB 0.150 38.967 39.000 -0.306 0.000 1.041 197 F HN 0.016 nan 8.300 nan 0.000 0.512 198 L N -0.448 120.702 121.223 -0.121 0.000 2.509 198 L HA 0.032 4.371 4.340 -0.001 0.000 0.222 198 L C 0.749 177.529 176.870 -0.150 0.000 1.123 198 L CA 0.090 54.839 54.840 -0.152 0.000 0.856 198 L CB -0.351 41.680 42.059 -0.045 0.000 0.985 198 L HN 0.030 nan 8.230 nan 0.000 0.456 199 Q N 0.093 119.809 119.800 -0.141 0.000 2.340 199 Q HA 0.063 4.403 4.340 -0.001 0.000 0.249 199 Q C -1.460 174.452 176.000 -0.148 0.000 0.957 199 Q CA -1.597 54.136 55.803 -0.116 0.000 0.882 199 Q CB 0.678 29.361 28.738 -0.091 0.000 1.235 199 Q HN -0.122 nan 8.270 nan 0.000 0.439 200 P HA -0.191 nan 4.420 nan 0.000 0.219 200 P C -0.011 177.214 177.300 -0.125 0.000 1.145 200 P CA 1.216 64.250 63.100 -0.110 0.000 0.813 200 P CB 0.117 31.771 31.700 -0.078 0.000 0.771 201 G N -0.642 108.081 108.800 -0.129 0.000 2.504 201 G HA2 0.493 4.452 3.960 -0.001 0.000 0.326 201 G HA3 0.493 4.452 3.960 -0.001 0.000 0.326 201 G C -0.515 174.275 174.900 -0.183 0.000 1.073 201 G CA -0.003 45.019 45.100 -0.131 0.000 1.030 201 G HN 0.199 nan 8.290 nan 0.000 0.448 202 S N 1.234 116.799 115.700 -0.225 0.000 2.636 202 S HA 0.265 4.734 4.470 -0.001 0.000 0.266 202 S C 0.224 174.650 174.600 -0.291 0.000 1.147 202 S CA -0.833 57.172 58.200 -0.325 0.000 0.815 202 S CB 1.310 64.161 63.200 -0.581 0.000 1.119 202 S HN 0.405 nan 8.310 nan 0.000 0.470 203 Q N -0.209 119.411 119.800 -0.299 0.000 2.425 203 Q HA 0.166 4.505 4.340 -0.001 0.000 0.204 203 Q C 0.750 176.695 176.000 -0.091 0.000 0.933 203 Q CA -0.071 55.656 55.803 -0.126 0.000 0.939 203 Q CB 0.124 28.810 28.738 -0.087 0.000 1.044 203 Q HN 0.576 nan 8.270 nan 0.000 0.513 204 R N 1.793 122.036 120.500 -0.428 0.000 2.638 204 R HA -0.017 4.322 4.340 -0.001 0.000 0.268 204 R C -0.738 175.499 176.300 -0.105 0.000 1.006 204 R CA 0.529 56.409 56.100 -0.367 0.000 1.088 204 R CB 0.478 30.246 30.300 -0.887 0.000 0.950 204 R HN -0.263 nan 8.270 nan 0.000 0.419 205 K N 4.733 125.155 120.400 0.037 0.000 2.156 205 K HA 0.455 4.774 4.320 -0.001 0.000 0.250 205 K C -2.244 174.376 176.600 0.033 0.000 0.955 205 K CA -1.903 54.414 56.287 0.051 0.000 0.855 205 K CB 1.363 33.923 32.500 0.100 0.000 1.101 205 K HN 0.455 nan 8.250 nan 0.000 0.434 206 P HA 0.229 nan 4.420 nan 0.000 0.277 206 P C -2.490 174.806 177.300 -0.006 0.000 1.271 206 P CA -1.253 61.847 63.100 -0.000 0.000 0.795 206 P CB -0.041 31.651 31.700 -0.013 0.000 1.101 207 P HA 0.128 nan 4.420 nan 0.000 0.272 207 P C -2.232 175.057 177.300 -0.018 0.000 1.254 207 P CA -1.201 61.907 63.100 0.014 0.000 0.795 207 P CB -1.416 30.300 31.700 0.027 0.000 1.022 208 P HA 0.087 nan 4.420 nan 0.000 0.270 208 P C -0.572 176.776 177.300 0.081 0.000 1.242 208 P CA 0.457 63.592 63.100 0.058 0.000 0.768 208 P CB 0.320 32.126 31.700 0.177 0.000 0.820 209 D N 1.863 122.313 120.400 0.082 0.000 2.269 209 D HA 0.179 4.818 4.640 -0.001 0.000 0.244 209 D C 1.355 177.701 176.300 0.075 0.000 0.992 209 D CA -0.815 53.227 54.000 0.070 0.000 0.894 209 D CB 1.364 42.194 40.800 0.050 0.000 1.248 209 D HN 0.284 nan 8.370 nan 0.000 0.468 210 G N 1.243 110.060 108.800 0.029 0.000 2.599 210 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 210 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 210 G C -0.763 174.125 174.900 -0.019 0.000 1.193 210 G CA 1.042 46.136 45.100 -0.010 0.000 0.778 210 G HN 0.471 nan 8.290 nan 0.000 0.589 211 P HA -0.183 nan 4.420 nan 0.000 0.217 211 P C 1.459 178.767 177.300 0.012 0.000 1.151 211 P CA 1.277 64.378 63.100 0.002 0.000 0.849 211 P CB -0.141 31.571 31.700 0.020 0.000 0.787 212 Y N -0.001 120.262 120.300 -0.060 0.000 2.200 212 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 212 Y C 2.038 177.875 175.900 -0.105 0.000 1.137 212 Y CA 1.130 59.204 58.100 -0.043 0.000 1.163 212 Y CB -0.963 37.511 38.460 0.024 0.000 0.988 212 Y HN -0.294 nan 8.280 nan 0.000 0.518 213 V N 0.645 120.427 119.914 -0.221 0.000 2.231 213 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 213 V C 2.263 178.066 176.094 -0.485 0.000 1.054 213 V CA 2.459 64.412 62.300 -0.579 0.000 1.015 213 V CB -0.728 30.754 31.823 -0.570 0.000 0.638 213 V HN 0.314 nan 8.190 nan 0.000 0.444 214 E N -0.449 119.575 120.200 -0.292 0.000 2.110 214 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 214 E C 2.044 178.523 176.600 -0.201 0.000 0.988 214 E CA 1.119 57.399 56.400 -0.199 0.000 0.804 214 E CB -0.511 29.114 29.700 -0.124 0.000 0.745 214 E HN 0.345 nan 8.360 nan 0.000 0.458 215 V N -0.285 119.484 119.914 -0.241 0.000 3.026 215 V HA -0.164 3.956 4.120 -0.001 0.000 0.265 215 V C 1.650 177.490 176.094 -0.424 0.000 1.121 215 V CA 0.949 63.087 62.300 -0.271 0.000 1.142 215 V CB -0.002 31.684 31.823 -0.227 0.000 0.730 215 V HN 0.109 nan 8.190 nan 0.000 0.503 216 V N 0.053 119.703 119.914 -0.440 0.000 2.300 216 V HA -0.091 4.028 4.120 -0.001 0.000 0.241 216 V C 2.330 178.373 176.094 -0.085 0.000 1.034 216 V CA 1.731 63.821 62.300 -0.351 0.000 1.021 216 V CB -0.666 31.108 31.823 -0.082 0.000 0.662 216 V HN 0.433 nan 8.190 nan 0.000 0.458 217 R N -0.403 120.077 120.500 -0.033 0.000 2.371 217 R HA -0.126 4.214 4.340 -0.001 0.000 0.226 217 R C 1.672 178.023 176.300 0.084 0.000 1.132 217 R CA 1.060 57.216 56.100 0.093 0.000 1.027 217 R CB -0.308 30.023 30.300 0.051 0.000 0.848 217 R HN 0.412 nan 8.270 nan 0.000 0.479 218 I N -1.316 119.247 120.570 -0.011 0.000 2.947 218 I HA -0.110 4.059 4.170 -0.001 0.000 0.263 218 I C 1.937 178.060 176.117 0.011 0.000 1.130 218 I CA 0.633 61.929 61.300 -0.007 0.000 1.448 218 I CB 0.027 37.994 38.000 -0.054 0.000 1.222 218 I HN -0.193 nan 8.210 nan 0.000 0.453 219 V N 1.363 121.242 119.914 -0.057 0.000 2.407 219 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 219 V C 2.110 178.347 176.094 0.237 0.000 1.055 219 V CA 1.992 64.298 62.300 0.010 0.000 1.049 219 V CB -0.892 30.800 31.823 -0.219 0.000 0.662 219 V HN 0.491 nan 8.190 nan 0.000 0.455 220 L N -2.851 118.526 121.223 0.256 0.000 2.638 220 L HA 0.461 4.800 4.340 -0.001 0.000 0.232 220 L C 0.630 177.663 176.870 0.272 0.000 1.099 220 L CA -0.045 55.021 54.840 0.377 0.000 0.883 220 L CB -0.741 41.561 42.059 0.404 0.000 1.136 220 L HN 0.177 nan 8.230 nan 0.000 0.492 221 K N 0.092 120.620 120.400 0.214 0.000 3.851 221 K HA -0.215 4.105 4.320 -0.001 0.000 0.284 221 K C -0.148 176.578 176.600 0.209 0.000 1.048 221 K CA 0.369 56.757 56.287 0.168 0.000 0.862 221 K CB -2.235 30.326 32.500 0.101 0.000 1.439 221 K HN 0.274 nan 8.250 nan 0.000 0.446 222 F N 0.000 120.005 119.950 0.092 0.000 2.286 222 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 222 F CA 0.000 58.058 58.000 0.096 0.000 1.383 222 F CB 0.000 39.088 39.000 0.147 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574