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 1zye_1_C DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 62.991 63.100 -0.181 0.000 0.800 2 P CB 0.000 31.535 31.700 -0.275 0.000 0.726 3 A N 0.071 122.889 122.820 -0.003 0.000 2.486 3 A HA 0.749 5.068 4.320 -0.000 0.000 0.289 3 A C -0.598 177.006 177.584 0.034 0.000 1.176 3 A CA -0.709 51.353 52.037 0.042 0.000 0.757 3 A CB 1.562 20.576 19.000 0.024 0.000 1.337 3 A HN 0.060 nan 8.150 nan 0.000 0.423 4 V N 2.141 122.079 119.914 0.041 0.000 2.229 4 V HA 0.406 4.526 4.120 -0.000 0.000 0.245 4 V C 0.597 176.695 176.094 0.007 0.000 1.243 4 V CA 1.167 63.487 62.300 0.034 0.000 1.176 4 V CB -1.323 30.532 31.823 0.052 0.000 1.323 4 V HN 1.309 nan 8.190 nan 0.000 0.499 5 T N -0.029 114.509 114.554 -0.027 0.000 5.324 5 T HA -0.068 4.282 4.350 -0.000 0.000 0.278 5 T C 0.076 174.709 174.700 -0.112 0.000 1.985 5 T CA -0.546 61.519 62.100 -0.059 0.000 1.414 5 T CB -0.746 68.106 68.868 -0.026 0.000 0.505 5 T HN 0.535 nan 8.240 nan 0.000 0.303 6 Q N 0.961 120.703 119.800 -0.097 0.000 2.169 6 Q HA 0.489 4.829 4.340 -0.000 0.000 0.234 6 Q C -0.496 175.403 176.000 -0.167 0.000 0.980 6 Q CA -0.891 54.846 55.803 -0.111 0.000 0.941 6 Q CB 1.047 29.767 28.738 -0.029 0.000 1.199 6 Q HN 0.480 nan 8.270 nan 0.000 0.496 7 H N -0.113 118.941 119.070 -0.026 0.000 2.652 7 H HA 0.242 4.798 4.556 -0.000 0.000 0.349 7 H C -0.244 175.058 175.328 -0.044 0.000 1.099 7 H CA -0.118 55.917 56.048 -0.021 0.000 1.417 7 H CB 0.904 30.660 29.762 -0.011 0.000 1.457 7 H HN 0.676 nan 8.280 nan 0.000 0.568 8 A N 5.350 128.214 122.820 0.075 0.000 2.488 8 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 8 A C -1.968 175.621 177.584 0.007 0.000 1.083 8 A CA -1.124 50.919 52.037 0.010 0.000 0.768 8 A CB -0.426 18.677 19.000 0.171 0.000 1.017 8 A HN 0.452 nan 8.150 nan 0.000 0.496 9 P HA -0.048 nan 4.420 nan 0.000 0.264 9 P C -0.301 177.114 177.300 0.193 0.000 1.179 9 P CA 0.420 63.459 63.100 -0.102 0.000 0.763 9 P CB 0.112 31.582 31.700 -0.383 0.000 0.806 10 Y N 4.494 124.835 120.300 0.067 0.000 2.683 10 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 10 Y C 0.030 176.058 175.900 0.213 0.000 1.245 10 Y CA 0.401 58.534 58.100 0.055 0.000 1.485 10 Y CB -0.082 38.373 38.460 -0.007 0.000 1.328 10 Y HN 0.297 nan 8.280 nan 0.000 0.603 11 F N 3.891 123.507 119.950 -0.557 0.000 2.608 11 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 11 F C -1.528 173.927 175.800 -0.574 0.000 1.103 11 F CA -1.420 56.362 58.000 -0.362 0.000 0.954 11 F CB 1.487 40.417 39.000 -0.116 0.000 1.267 11 F HN 0.360 nan 8.300 nan 0.000 0.444 12 K N 1.697 122.042 120.400 -0.091 0.000 2.443 12 K HA 0.869 5.189 4.320 -0.000 0.000 0.251 12 K C -0.847 175.813 176.600 0.099 0.000 0.972 12 K CA -1.005 55.258 56.287 -0.040 0.000 0.833 12 K CB 2.444 34.966 32.500 0.036 0.000 1.317 12 K HN 1.308 nan 8.250 nan 0.000 0.441 13 G N 0.460 109.304 108.800 0.073 0.000 2.340 13 G HA2 0.062 4.021 3.960 -0.000 0.000 0.300 13 G HA3 0.062 4.021 3.960 -0.000 0.000 0.300 13 G C -1.431 173.465 174.900 -0.006 0.000 1.488 13 G CA -0.856 44.267 45.100 0.037 0.000 0.878 13 G HN 0.368 nan 8.290 nan 0.000 0.618 14 T N 1.041 115.540 114.554 -0.091 0.000 2.814 14 T HA 0.603 4.953 4.350 -0.000 0.000 0.297 14 T C 0.678 175.324 174.700 -0.091 0.000 0.956 14 T CA 0.934 62.913 62.100 -0.202 0.000 1.123 14 T CB 1.066 69.559 68.868 -0.625 0.000 0.902 14 T HN 1.326 nan 8.240 nan 0.000 0.528 15 A N 3.059 125.875 122.820 -0.007 0.000 2.322 15 A HA 0.746 5.066 4.320 -0.000 0.000 0.327 15 A C -0.350 177.321 177.584 0.145 0.000 1.134 15 A CA -0.737 51.346 52.037 0.077 0.000 0.831 15 A CB 1.195 20.236 19.000 0.070 0.000 1.288 15 A HN 0.626 nan 8.150 nan 0.000 0.472 16 V N 2.398 122.420 119.914 0.179 0.000 2.320 16 V HA 0.153 4.273 4.120 -0.000 0.000 0.265 16 V C 0.903 177.047 176.094 0.082 0.000 1.048 16 V CA -0.029 62.390 62.300 0.199 0.000 0.865 16 V CB 0.517 32.479 31.823 0.232 0.000 1.043 16 V HN 0.735 nan 8.190 nan 0.000 0.474 17 V N 3.625 123.579 119.914 0.067 0.000 2.300 17 V HA -0.056 4.063 4.120 -0.000 0.000 0.241 17 V C 1.747 177.851 176.094 0.016 0.000 1.034 17 V CA 1.965 64.289 62.300 0.041 0.000 1.021 17 V CB 0.602 32.452 31.823 0.045 0.000 0.662 17 V HN 0.834 nan 8.190 nan 0.000 0.458 18 S N -0.519 115.184 115.700 0.005 0.000 2.967 18 S HA 0.298 4.767 4.470 -0.000 0.000 0.167 18 S C 1.427 176.024 174.600 -0.005 0.000 0.696 18 S CA 0.457 58.661 58.200 0.007 0.000 0.874 18 S CB 0.119 63.328 63.200 0.015 0.000 0.718 18 S HN 0.502 nan 8.310 nan 0.000 0.634 19 G N 1.046 109.833 108.800 -0.023 0.000 3.393 19 G HA2 0.378 4.338 3.960 -0.000 0.000 0.255 19 G HA3 0.378 4.338 3.960 -0.000 0.000 0.255 19 G C -0.207 174.597 174.900 -0.161 0.000 1.097 19 G CA -0.114 44.954 45.100 -0.053 0.000 0.780 19 G HN 0.352 nan 8.290 nan 0.000 0.540 20 E N -0.110 120.004 120.200 -0.143 0.000 2.277 20 E HA 0.477 4.827 4.350 -0.000 0.000 0.266 20 E C -1.049 175.473 176.600 -0.130 0.000 0.901 20 E CA -0.975 55.283 56.400 -0.237 0.000 0.782 20 E CB 1.788 31.413 29.700 -0.126 0.000 1.228 20 E HN 0.017 nan 8.360 nan 0.000 0.424 21 F N 1.921 121.850 119.950 -0.035 0.000 2.495 21 F HA 0.305 4.832 4.527 0.000 0.000 0.365 21 F C 0.477 176.232 175.800 -0.075 0.000 1.090 21 F CA -0.247 57.703 58.000 -0.084 0.000 1.235 21 F CB 0.302 39.214 39.000 -0.147 0.000 1.119 21 F HN 0.172 nan 8.300 nan 0.000 0.562 22 K N 1.954 122.428 120.400 0.122 0.000 2.513 22 K HA 0.224 4.544 4.320 -0.000 0.000 0.251 22 K C -0.908 175.701 176.600 0.014 0.000 0.939 22 K CA -0.670 55.647 56.287 0.050 0.000 0.793 22 K CB 1.350 33.874 32.500 0.040 0.000 1.241 22 K HN 0.417 nan 8.250 nan 0.000 0.431 23 E N 4.170 124.367 120.200 -0.004 0.000 2.351 23 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 23 E C -0.199 176.404 176.600 0.005 0.000 1.031 23 E CA 0.203 56.598 56.400 -0.009 0.000 0.911 23 E CB 0.233 29.927 29.700 -0.010 0.000 0.986 23 E HN 0.519 nan 8.360 nan 0.000 0.446 24 I N -0.280 120.309 120.570 0.032 0.000 2.608 24 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 24 I C -0.224 175.910 176.117 0.028 0.000 1.049 24 I CA -0.739 60.593 61.300 0.054 0.000 1.063 24 I CB 2.289 40.392 38.000 0.172 0.000 1.248 24 I HN 0.286 nan 8.210 nan 0.000 0.424 25 S N 4.784 120.421 115.700 -0.104 0.000 2.667 25 S HA 0.454 4.924 4.470 -0.000 0.000 0.292 25 S C 0.453 174.691 174.600 -0.604 0.000 1.126 25 S CA -0.791 57.139 58.200 -0.449 0.000 0.881 25 S CB 1.854 64.843 63.200 -0.352 0.000 1.132 25 S HN 0.919 nan 8.310 nan 0.000 0.492 26 L N 1.103 121.570 121.223 -1.260 0.000 2.129 26 L HA -0.078 4.261 4.340 -0.000 0.000 0.212 26 L C 1.625 178.427 176.870 -0.114 0.000 1.087 26 L CA 2.194 56.589 54.840 -0.740 0.000 0.757 26 L CB -0.950 40.731 42.059 -0.629 0.000 0.896 26 L HN 0.789 nan 8.230 nan 0.000 0.434 27 D N -0.219 120.113 120.400 -0.113 0.000 2.178 27 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 27 D C 1.549 177.800 176.300 -0.082 0.000 0.980 27 D CA 1.405 55.394 54.000 -0.020 0.000 0.842 27 D CB -0.304 40.512 40.800 0.027 0.000 0.948 27 D HN 0.453 nan 8.370 nan 0.000 0.472 28 D N -0.379 119.895 120.400 -0.209 0.000 2.354 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 28 D C 1.025 176.945 176.300 -0.633 0.000 0.970 28 D CA 0.542 54.273 54.000 -0.449 0.000 0.905 28 D CB -0.313 40.096 40.800 -0.652 0.000 0.903 28 D HN 0.339 nan 8.370 nan 0.000 0.508 29 F N -0.111 119.821 119.950 -0.030 0.000 2.661 29 F HA 0.211 4.738 4.527 -0.000 0.000 0.306 29 F C 0.909 176.712 175.800 0.004 0.000 1.094 29 F CA -0.857 57.146 58.000 0.006 0.000 1.254 29 F CB 0.095 39.111 39.000 0.027 0.000 1.040 29 F HN -0.364 nan 8.300 nan 0.000 0.562 30 K N 1.132 121.584 120.400 0.087 0.000 2.530 30 K HA 0.208 4.527 4.320 -0.000 0.000 0.280 30 K C 1.297 177.927 176.600 0.051 0.000 1.004 30 K CA 1.119 57.438 56.287 0.054 0.000 1.071 30 K CB -0.096 32.415 32.500 0.019 0.000 0.876 30 K HN 0.418 nan 8.250 nan 0.000 0.487 31 G N 3.136 111.964 108.800 0.046 0.000 2.258 31 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.274 31 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.274 31 G C -0.539 174.413 174.900 0.087 0.000 1.021 31 G CA 1.116 46.247 45.100 0.051 0.000 0.798 31 G HN 0.578 nan 8.290 nan 0.000 0.507 32 K N -1.481 118.985 120.400 0.109 0.000 2.480 32 K HA 0.551 4.871 4.320 -0.000 0.000 0.258 32 K C -0.903 175.797 176.600 0.166 0.000 0.990 32 K CA -1.134 55.265 56.287 0.187 0.000 0.857 32 K CB 1.521 34.157 32.500 0.228 0.000 1.384 32 K HN 0.018 nan 8.250 nan 0.000 0.446 33 Y N 1.075 121.456 120.300 0.135 0.000 2.309 33 Y HA 0.309 4.858 4.550 -0.000 0.000 0.327 33 Y C 0.095 176.054 175.900 0.099 0.000 1.172 33 Y CA -0.248 57.924 58.100 0.119 0.000 1.280 33 Y CB 0.770 39.309 38.460 0.132 0.000 1.234 33 Y HN 0.226 nan 8.280 nan 0.000 0.512 34 L N 3.573 124.891 121.223 0.158 0.000 2.409 34 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 34 L C -1.615 175.258 176.870 0.006 0.000 0.980 34 L CA -0.941 53.894 54.840 -0.008 0.000 0.826 34 L CB 1.490 43.443 42.059 -0.177 0.000 1.268 34 L HN 0.343 nan 8.230 nan 0.000 0.407 35 V N 5.896 125.764 119.914 -0.076 0.000 2.304 35 V HA 0.244 4.364 4.120 -0.000 0.000 0.269 35 V C -0.078 175.918 176.094 -0.164 0.000 1.036 35 V CA -0.417 61.837 62.300 -0.076 0.000 0.840 35 V CB 1.354 33.075 31.823 -0.170 0.000 1.036 35 V HN 0.480 nan 8.190 nan 0.000 0.466 36 L N 7.857 129.006 121.223 -0.122 0.000 2.265 36 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 36 L C -0.602 176.196 176.870 -0.121 0.000 1.058 36 L CA 0.085 54.748 54.840 -0.295 0.000 0.809 36 L CB 0.647 42.447 42.059 -0.432 0.000 1.179 36 L HN 0.572 nan 8.230 nan 0.000 0.429 37 F N 3.615 123.263 119.950 -0.504 0.000 2.576 37 F HA 0.736 5.263 4.527 -0.000 0.000 0.313 37 F C -1.688 173.892 175.800 -0.367 0.000 1.078 37 F CA -1.385 56.421 58.000 -0.323 0.000 0.921 37 F CB 0.967 39.767 39.000 -0.334 0.000 1.232 37 F HN 0.215 nan 8.300 nan 0.000 0.459 38 F N 3.223 123.107 119.950 -0.111 0.000 2.450 38 F HA 0.638 5.165 4.527 0.000 0.000 0.332 38 F C -0.599 175.202 175.800 0.002 0.000 1.093 38 F CA -0.903 56.988 58.000 -0.182 0.000 1.003 38 F CB 1.734 40.675 39.000 -0.097 0.000 1.151 38 F HN 0.621 nan 8.300 nan 0.000 0.474 39 Y N 1.029 121.329 120.300 -0.001 0.000 2.553 39 Y HA 0.646 5.196 4.550 -0.000 0.000 0.347 39 Y C -2.724 173.209 175.900 0.055 0.000 1.019 39 Y CA -3.109 55.025 58.100 0.057 0.000 1.032 39 Y CB 0.662 39.151 38.460 0.049 0.000 1.284 39 Y HN 0.228 nan 8.280 nan 0.000 0.466 40 P HA -0.066 nan 4.420 nan 0.000 0.205 40 P C -0.643 176.606 177.300 -0.084 0.000 1.193 40 P CA 1.543 64.649 63.100 0.010 0.000 0.929 40 P CB 0.358 32.094 31.700 0.060 0.000 0.772 41 L N -2.104 119.117 121.223 -0.003 0.000 2.434 41 L HA 0.369 4.709 4.340 -0.000 0.000 0.260 41 L C -0.459 176.359 176.870 -0.087 0.000 0.983 41 L CA -1.196 53.598 54.840 -0.077 0.000 0.820 41 L CB 1.940 43.938 42.059 -0.101 0.000 1.361 41 L HN -0.175 nan 8.230 nan 0.000 0.410 42 D N 0.887 121.151 120.400 -0.227 0.000 2.368 42 D HA 0.223 4.863 4.640 -0.000 0.000 0.240 42 D C 0.306 175.990 176.300 -1.027 0.000 1.169 42 D CA 0.369 53.810 54.000 -0.932 0.000 0.906 42 D CB 0.367 40.706 40.800 -0.769 0.000 1.187 42 D HN 0.408 nan 8.370 nan 0.000 0.435 43 F N -2.059 116.831 119.950 -1.766 0.000 3.069 43 F HA -0.253 4.274 4.527 -0.000 0.000 0.285 43 F C 0.938 176.408 175.800 -0.551 0.000 0.827 43 F CA 0.744 58.218 58.000 -0.875 0.000 1.108 43 F CB -2.669 36.008 39.000 -0.538 0.000 1.252 43 F HN 0.200 nan 8.300 nan 0.000 0.483 44 T N -2.844 111.481 114.554 -0.382 0.000 2.907 44 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 44 T C 0.962 175.553 174.700 -0.182 0.000 1.004 44 T CA -0.625 61.202 62.100 -0.454 0.000 1.063 44 T CB 1.059 69.789 68.868 -0.230 0.000 0.992 44 T HN -0.001 nan 8.240 nan 0.000 0.483 45 F N 1.247 121.288 119.950 0.152 0.000 2.293 45 F HA 0.048 4.574 4.527 -0.001 0.000 0.300 45 F C 2.305 178.195 175.800 0.150 0.000 1.086 45 F CA 0.081 58.174 58.000 0.156 0.000 1.375 45 F CB -1.244 37.823 39.000 0.112 0.000 1.045 45 F HN 0.397 nan 8.300 nan 0.000 0.516 46 V N -2.104 117.949 119.914 0.231 0.000 2.719 46 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 46 V C 2.213 178.412 176.094 0.175 0.000 1.065 46 V CA 1.155 63.565 62.300 0.183 0.000 1.086 46 V CB -0.865 31.044 31.823 0.143 0.000 0.700 46 V HN 0.485 nan 8.190 nan 0.000 0.467 47 C N 0.444 119.871 119.300 0.210 0.000 2.485 47 C HA 0.077 4.536 4.460 -0.000 0.000 0.277 47 C C 0.740 175.821 174.990 0.152 0.000 1.376 47 C CA 0.888 60.040 59.018 0.224 0.000 1.759 47 C CB -1.135 26.803 27.740 0.330 0.000 1.970 47 C HN 0.521 nan 8.230 nan 0.000 0.509 48 P HA -0.090 nan 4.420 nan 0.000 0.218 48 P C 1.609 178.852 177.300 -0.096 0.000 1.152 48 P CA 2.298 65.348 63.100 -0.082 0.000 0.826 48 P CB -0.457 31.216 31.700 -0.044 0.000 0.790 49 T N -1.380 113.170 114.554 -0.006 0.000 2.720 49 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 49 T C 1.948 176.644 174.700 -0.007 0.000 1.037 49 T CA 1.469 63.565 62.100 -0.007 0.000 1.144 49 T CB -0.981 67.902 68.868 0.023 0.000 0.864 49 T HN 0.151 nan 8.240 nan 0.000 0.444 50 E N 0.406 120.623 120.200 0.028 0.000 2.107 50 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 50 E C 2.238 178.915 176.600 0.127 0.000 0.982 50 E CA 0.996 57.435 56.400 0.064 0.000 0.809 50 E CB -0.217 29.551 29.700 0.113 0.000 0.756 50 E HN 0.717 nan 8.360 nan 0.000 0.459 51 I N 0.752 121.363 120.570 0.068 0.000 2.202 51 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 51 I C 2.481 178.614 176.117 0.027 0.000 1.091 51 I CA 0.754 62.099 61.300 0.073 0.000 1.368 51 I CB -0.242 37.631 38.000 -0.211 0.000 1.058 51 I HN 0.120 nan 8.210 nan 0.000 0.410 52 I N 1.092 121.615 120.570 -0.078 0.000 2.113 52 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 52 I C 2.848 178.955 176.117 -0.017 0.000 1.064 52 I CA 1.702 62.958 61.300 -0.074 0.000 1.320 52 I CB -0.479 37.462 38.000 -0.099 0.000 1.028 52 I HN 0.244 nan 8.210 nan 0.000 0.406 53 A N 0.404 123.209 122.820 -0.024 0.000 1.927 53 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 53 A C 2.128 179.657 177.584 -0.091 0.000 1.185 53 A CA 1.972 53.964 52.037 -0.076 0.000 0.639 53 A CB -1.145 17.774 19.000 -0.135 0.000 0.820 53 A HN 0.386 nan 8.150 nan 0.000 0.451 54 F N -0.260 119.636 119.950 -0.089 0.000 2.146 54 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 54 F C 3.001 178.790 175.800 -0.017 0.000 1.096 54 F CA 1.610 59.556 58.000 -0.090 0.000 1.275 54 F CB -0.461 38.394 39.000 -0.241 0.000 1.008 54 F HN 0.261 nan 8.300 nan 0.000 0.480 55 S N -0.173 115.621 115.700 0.155 0.000 2.383 55 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 55 S C 1.771 176.423 174.600 0.087 0.000 1.030 55 S CA 1.798 60.047 58.200 0.081 0.000 1.002 55 S CB -0.455 62.737 63.200 -0.012 0.000 0.829 55 S HN 0.282 nan 8.310 nan 0.000 0.467 56 D N 1.564 122.002 120.400 0.064 0.000 2.081 56 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 56 D C 1.708 178.062 176.300 0.091 0.000 0.986 56 D CA 1.121 55.154 54.000 0.056 0.000 0.837 56 D CB -0.334 40.474 40.800 0.015 0.000 0.985 56 D HN 0.417 nan 8.370 nan 0.000 0.448 57 K N 1.213 121.673 120.400 0.099 0.000 2.589 57 K HA 0.161 4.481 4.320 -0.000 0.000 0.192 57 K C 1.686 178.476 176.600 0.317 0.000 1.029 57 K CA 0.224 56.594 56.287 0.139 0.000 1.031 57 K CB 0.025 32.574 32.500 0.081 0.000 0.821 57 K HN 0.049 nan 8.250 nan 0.000 0.502 58 A N 2.413 125.427 122.820 0.325 0.000 1.884 58 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 58 A C 2.488 180.443 177.584 0.618 0.000 1.197 58 A CA 2.669 54.973 52.037 0.445 0.000 0.637 58 A CB -0.864 18.348 19.000 0.353 0.000 0.827 58 A HN 0.489 nan 8.150 nan 0.000 0.450 59 S N -0.103 115.850 115.700 0.423 0.000 2.368 59 S HA -0.331 4.139 4.470 -0.000 0.000 0.226 59 S C 1.723 176.490 174.600 0.278 0.000 1.044 59 S CA 1.764 60.166 58.200 0.337 0.000 1.062 59 S CB -0.814 62.463 63.200 0.127 0.000 0.931 59 S HN 0.656 nan 8.310 nan 0.000 0.440 60 E N 0.717 121.000 120.200 0.138 0.000 2.108 60 E HA -0.189 4.161 4.350 -0.000 0.000 0.203 60 E C 1.717 178.267 176.600 -0.084 0.000 1.022 60 E CA 2.019 58.395 56.400 -0.041 0.000 0.823 60 E CB -0.386 29.195 29.700 -0.197 0.000 0.744 60 E HN 0.686 nan 8.360 nan 0.000 0.456 61 F N -0.517 119.462 119.950 0.048 0.000 2.134 61 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 61 F C 2.322 178.101 175.800 -0.034 0.000 1.097 61 F CA 1.656 59.647 58.000 -0.016 0.000 1.264 61 F CB -0.513 38.456 39.000 -0.051 0.000 1.001 61 F HN 0.125 nan 8.300 nan 0.000 0.479 62 H N -0.221 118.995 119.070 0.244 0.000 2.352 62 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 62 H C 1.853 177.246 175.328 0.108 0.000 1.097 62 H CA 1.737 57.885 56.048 0.166 0.000 1.311 62 H CB -0.534 29.309 29.762 0.134 0.000 1.377 62 H HN 0.112 nan 8.280 nan 0.000 0.504 63 D N 0.173 120.688 120.400 0.192 0.000 2.127 63 D HA -0.149 4.491 4.640 -0.000 0.000 0.190 63 D C 1.893 178.227 176.300 0.058 0.000 1.000 63 D CA 1.840 55.896 54.000 0.092 0.000 0.839 63 D CB -0.713 40.112 40.800 0.042 0.000 0.955 63 D HN 0.392 nan 8.370 nan 0.000 0.446 64 V N -0.615 119.313 119.914 0.023 0.000 3.570 64 V HA 0.074 4.194 4.120 -0.000 0.000 0.293 64 V C 0.331 176.439 176.094 0.024 0.000 1.237 64 V CA 0.484 62.775 62.300 -0.014 0.000 1.226 64 V CB -1.519 30.251 31.823 -0.087 0.000 1.028 64 V HN 0.261 nan 8.190 nan 0.000 0.430 65 N N -1.116 117.639 118.700 0.091 0.000 2.740 65 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 65 N C -0.676 174.952 175.510 0.197 0.000 1.062 65 N CA 1.016 54.152 53.050 0.144 0.000 0.704 65 N CB -1.785 36.793 38.487 0.151 0.000 0.968 65 N HN 0.846 nan 8.380 nan 0.000 0.547 66 C N 1.089 120.487 119.300 0.163 0.000 2.397 66 C HA 0.521 4.981 4.460 -0.000 0.000 0.325 66 C C -0.269 174.745 174.990 0.039 0.000 1.201 66 C CA -0.844 58.296 59.018 0.202 0.000 1.377 66 C CB 0.742 28.659 27.740 0.296 0.000 2.038 66 C HN 0.369 nan 8.230 nan 0.000 0.457 67 E N 2.855 123.095 120.200 0.067 0.000 2.319 67 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 67 E C -0.748 175.765 176.600 -0.145 0.000 1.050 67 E CA -0.207 56.184 56.400 -0.015 0.000 0.878 67 E CB 1.720 31.581 29.700 0.268 0.000 1.066 67 E HN 0.530 nan 8.360 nan 0.000 0.406 68 V N 1.984 121.791 119.914 -0.180 0.000 2.482 68 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 68 V C -0.526 175.467 176.094 -0.168 0.000 1.026 68 V CA -0.861 61.288 62.300 -0.251 0.000 0.856 68 V CB 1.873 33.492 31.823 -0.340 0.000 1.001 68 V HN 0.427 nan 8.190 nan 0.000 0.424 69 V N 4.637 124.401 119.914 -0.249 0.000 2.487 69 V HA 0.960 5.080 4.120 -0.000 0.000 0.298 69 V C 0.177 176.000 176.094 -0.452 0.000 1.028 69 V CA -0.180 61.950 62.300 -0.284 0.000 0.860 69 V CB 1.564 33.210 31.823 -0.294 0.000 0.991 69 V HN 1.087 nan 8.190 nan 0.000 0.427 70 A N 5.489 127.999 122.820 -0.516 0.000 2.310 70 A HA 0.862 5.182 4.320 -0.000 0.000 0.299 70 A C -0.407 176.788 177.584 -0.648 0.000 1.147 70 A CA -0.148 51.301 52.037 -0.981 0.000 0.818 70 A CB 1.553 20.071 19.000 -0.804 0.000 1.096 70 A HN 2.010 nan 8.150 nan 0.000 0.495 71 V N 1.984 121.457 119.914 -0.736 0.000 2.888 71 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 71 V C -0.401 175.311 176.094 -0.636 0.000 1.114 71 V CA 0.472 62.408 62.300 -0.606 0.000 0.940 71 V CB 2.201 33.520 31.823 -0.840 0.000 1.021 71 V HN 1.875 nan 8.190 nan 0.000 0.426 72 S N 3.711 119.116 115.700 -0.493 0.000 2.638 72 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 72 S C 0.434 174.902 174.600 -0.220 0.000 1.157 72 S CA -0.000 57.879 58.200 -0.534 0.000 0.826 72 S CB 1.246 63.776 63.200 -1.116 0.000 1.139 72 S HN 2.064 nan 8.310 nan 0.000 0.474 73 V N -1.216 118.587 119.914 -0.185 0.000 3.592 73 V HA 0.222 4.341 4.120 -0.000 0.000 0.272 73 V C 0.010 176.018 176.094 -0.145 0.000 1.228 73 V CA 0.518 62.746 62.300 -0.121 0.000 1.173 73 V CB -1.971 29.799 31.823 -0.089 0.000 0.873 73 V HN 0.718 nan 8.190 nan 0.000 0.476 74 D N 1.775 122.049 120.400 -0.209 0.000 2.371 74 D HA 0.387 5.027 4.640 -0.000 0.000 0.242 74 D C 0.751 176.856 176.300 -0.326 0.000 1.218 74 D CA 0.692 54.541 54.000 -0.252 0.000 0.945 74 D CB 0.681 41.314 40.800 -0.277 0.000 1.137 74 D HN 0.580 nan 8.370 nan 0.000 0.464 75 S N 0.098 115.653 115.700 -0.243 0.000 2.579 75 S HA -0.025 4.445 4.470 -0.000 0.000 0.275 75 S C 1.267 175.657 174.600 -0.351 0.000 1.345 75 S CA -0.496 57.575 58.200 -0.216 0.000 1.031 75 S CB 0.576 63.708 63.200 -0.114 0.000 0.892 75 S HN 0.661 nan 8.310 nan 0.000 0.529 76 H N 0.938 119.837 119.070 -0.286 0.000 2.521 76 H HA -0.042 4.514 4.556 -0.000 0.000 0.286 76 H C 1.050 176.244 175.328 -0.224 0.000 1.034 76 H CA 0.991 56.853 56.048 -0.310 0.000 1.278 76 H CB -0.578 28.901 29.762 -0.472 0.000 1.386 76 H HN 0.655 nan 8.280 nan 0.000 0.567 77 F N 1.813 121.515 119.950 -0.414 0.000 2.163 77 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 77 F C 2.878 178.727 175.800 0.082 0.000 1.094 77 F CA 1.037 58.980 58.000 -0.096 0.000 1.290 77 F CB -0.291 38.599 39.000 -0.184 0.000 1.017 77 F HN 0.090 nan 8.300 nan 0.000 0.483 78 S N -0.931 114.882 115.700 0.189 0.000 2.359 78 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 78 S C 1.864 176.637 174.600 0.289 0.000 1.035 78 S CA 1.358 59.708 58.200 0.250 0.000 1.018 78 S CB -0.466 62.801 63.200 0.113 0.000 0.876 78 S HN 0.348 nan 8.310 nan 0.000 0.448 79 H N 0.860 120.027 119.070 0.161 0.000 2.265 79 H HA -0.114 4.442 4.556 -0.000 0.000 0.293 79 H C 2.131 177.594 175.328 0.226 0.000 1.089 79 H CA 1.576 57.736 56.048 0.186 0.000 1.244 79 H CB -1.072 28.788 29.762 0.162 0.000 1.355 79 H HN 0.208 nan 8.280 nan 0.000 0.485 80 L N 0.681 122.137 121.223 0.389 0.000 2.012 80 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 80 L C 2.511 179.564 176.870 0.304 0.000 1.073 80 L CA 2.035 57.064 54.840 0.315 0.000 0.748 80 L CB -1.292 40.975 42.059 0.348 0.000 0.891 80 L HN 0.274 nan 8.230 nan 0.000 0.431 81 A N -1.720 121.323 122.820 0.372 0.000 1.986 81 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 81 A C 2.135 180.031 177.584 0.521 0.000 1.171 81 A CA 1.844 54.139 52.037 0.430 0.000 0.640 81 A CB -1.278 18.020 19.000 0.497 0.000 0.811 81 A HN 0.706 nan 8.150 nan 0.000 0.451 82 W N 0.296 121.677 121.300 0.135 0.000 2.409 82 W HA -0.012 4.648 4.660 0.000 0.000 0.299 82 W C 1.928 178.437 176.519 -0.017 0.000 1.203 82 W CA 0.821 58.085 57.345 -0.136 0.000 1.298 82 W CB -0.633 28.512 29.460 -0.525 0.000 1.127 82 W HN 0.317 nan 8.180 nan 0.000 0.528 83 I N 1.085 121.744 120.570 0.148 0.000 2.264 83 I HA -0.376 3.794 4.170 -0.000 0.000 0.248 83 I C 1.552 177.713 176.117 0.072 0.000 1.111 83 I CA 1.452 62.767 61.300 0.025 0.000 1.382 83 I CB -0.601 37.420 38.000 0.034 0.000 1.060 83 I HN -0.090 nan 8.210 nan 0.000 0.418 84 N N 0.201 118.992 118.700 0.152 0.000 2.521 84 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 84 N C 0.113 175.722 175.510 0.164 0.000 1.146 84 N CA 0.452 53.590 53.050 0.146 0.000 0.893 84 N CB -0.106 38.475 38.487 0.157 0.000 0.975 84 N HN 0.228 nan 8.380 nan 0.000 0.451 85 T N 2.650 117.324 114.554 0.200 0.000 2.771 85 T HA 0.298 4.647 4.350 -0.000 0.000 0.291 85 T C -2.522 172.241 174.700 0.105 0.000 0.954 85 T CA -1.333 60.892 62.100 0.208 0.000 1.045 85 T CB 1.856 70.950 68.868 0.376 0.000 0.917 85 T HN -0.064 nan 8.240 nan 0.000 0.484 86 P HA 0.223 nan 4.420 nan 0.000 0.267 86 P C 0.786 178.110 177.300 0.040 0.000 1.205 86 P CA -0.327 62.804 63.100 0.053 0.000 0.765 86 P CB 0.635 32.370 31.700 0.057 0.000 0.828 87 R N 2.810 123.311 120.500 0.001 0.000 2.140 87 R HA -0.269 4.071 4.340 -0.000 0.000 0.250 87 R C 2.038 178.354 176.300 0.026 0.000 1.150 87 R CA 1.754 57.845 56.100 -0.014 0.000 0.966 87 R CB -0.412 29.870 30.300 -0.029 0.000 0.869 87 R HN 0.510 nan 8.270 nan 0.000 0.445 88 K N 0.759 121.180 120.400 0.034 0.000 2.097 88 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 88 K C 0.297 176.936 176.600 0.066 0.000 1.052 88 K CA 1.854 58.167 56.287 0.044 0.000 0.932 88 K CB -0.114 32.410 32.500 0.040 0.000 0.716 88 K HN 0.357 nan 8.250 nan 0.000 0.455 89 N N -0.681 118.073 118.700 0.090 0.000 2.538 89 N HA 0.110 4.850 4.740 -0.000 0.000 0.291 89 N C 0.548 176.168 175.510 0.182 0.000 1.323 89 N CA 0.625 53.748 53.050 0.121 0.000 0.934 89 N CB 1.309 39.868 38.487 0.121 0.000 1.255 89 N HN 0.419 nan 8.380 nan 0.000 0.509 90 G N -0.152 108.751 108.800 0.172 0.000 2.225 90 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 90 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 90 G C 0.601 175.650 174.900 0.247 0.000 0.988 90 G CA -0.031 45.218 45.100 0.249 0.000 0.625 90 G HN 0.636 nan 8.290 nan 0.000 0.527 91 G N -0.687 108.209 108.800 0.160 0.000 2.529 91 G HA2 0.485 4.445 3.960 -0.000 0.000 0.277 91 G HA3 0.485 4.445 3.960 -0.000 0.000 0.277 91 G C 1.160 175.802 174.900 -0.429 0.000 1.383 91 G CA 0.175 45.257 45.100 -0.030 0.000 1.050 91 G HN 0.584 nan 8.290 nan 0.000 0.526 92 L N -0.263 120.589 121.223 -0.619 0.000 2.537 92 L HA 0.294 4.634 4.340 -0.000 0.000 0.224 92 L C 1.776 178.480 176.870 -0.276 0.000 1.065 92 L CA 0.671 55.152 54.840 -0.599 0.000 0.860 92 L CB -0.552 41.026 42.059 -0.801 0.000 1.086 92 L HN 0.990 nan 8.230 nan 0.000 0.482 93 G N 0.164 108.869 108.800 -0.159 0.000 2.692 93 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.248 93 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.248 93 G C -0.217 174.667 174.900 -0.027 0.000 1.340 93 G CA 0.247 45.319 45.100 -0.046 0.000 0.896 93 G HN 0.509 nan 8.290 nan 0.000 0.570 94 H N -0.841 118.199 119.070 -0.050 0.000 3.092 94 H HA 0.380 4.936 4.556 -0.000 0.000 0.332 94 H C 0.518 175.816 175.328 -0.051 0.000 1.029 94 H CA 1.399 57.424 56.048 -0.039 0.000 1.376 94 H CB 0.313 30.060 29.762 -0.026 0.000 1.329 94 H HN 0.736 nan 8.280 nan 0.000 0.598 95 M N 4.117 123.250 119.600 -0.779 0.000 2.263 95 M HA 0.274 4.754 4.480 -0.000 0.000 0.295 95 M C -0.262 175.700 176.300 -0.562 0.000 1.028 95 M CA -0.309 54.691 55.300 -0.501 0.000 0.921 95 M CB 1.637 34.069 32.600 -0.280 0.000 1.601 95 M HN 0.692 nan 8.290 nan 0.000 0.440 96 N N 3.531 122.068 118.700 -0.272 0.000 2.353 96 N HA 0.228 4.967 4.740 -0.000 0.000 0.185 96 N C -0.216 175.311 175.510 0.029 0.000 1.098 96 N CA 0.427 53.428 53.050 -0.082 0.000 0.872 96 N CB 0.087 38.599 38.487 0.042 0.000 0.970 96 N HN 0.695 nan 8.380 nan 0.000 0.467 97 I N -2.137 118.430 120.570 -0.005 0.000 2.648 97 I HA 0.649 4.819 4.170 -0.000 0.000 0.304 97 I C -0.002 176.101 176.117 -0.024 0.000 1.009 97 I CA -1.363 59.951 61.300 0.023 0.000 1.114 97 I CB 1.605 39.609 38.000 0.007 0.000 1.293 97 I HN -0.282 nan 8.210 nan 0.000 0.449 98 A N 4.951 127.773 122.820 0.003 0.000 2.477 98 A HA 0.491 4.811 4.320 -0.000 0.000 0.246 98 A C -0.529 176.999 177.584 -0.093 0.000 1.078 98 A CA -0.164 51.868 52.037 -0.008 0.000 0.770 98 A CB 0.149 19.186 19.000 0.062 0.000 1.011 98 A HN 0.594 nan 8.150 nan 0.000 0.494 99 L N 3.224 124.387 121.223 -0.101 0.000 2.277 99 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 99 L C -0.343 176.463 176.870 -0.107 0.000 1.028 99 L CA -0.235 54.474 54.840 -0.219 0.000 0.835 99 L CB 1.067 42.921 42.059 -0.341 0.000 1.215 99 L HN 0.698 nan 8.230 nan 0.000 0.425 100 L N 3.041 124.185 121.223 -0.131 0.000 2.326 100 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 100 L C 0.352 177.305 176.870 0.138 0.000 1.092 100 L CA 0.401 55.223 54.840 -0.029 0.000 0.810 100 L CB 1.545 43.486 42.059 -0.196 0.000 1.153 100 L HN 0.588 nan 8.230 nan 0.000 0.439 101 S N 2.795 118.582 115.700 0.146 0.000 2.452 101 S HA 0.260 4.730 4.470 -0.000 0.000 0.284 101 S C -0.254 174.340 174.600 -0.009 0.000 1.171 101 S CA -0.564 57.666 58.200 0.049 0.000 1.064 101 S CB 0.261 63.472 63.200 0.019 0.000 0.967 101 S HN 0.687 nan 8.310 nan 0.000 0.484 102 D N 5.164 125.540 120.400 -0.040 0.000 2.930 102 D HA 0.190 4.830 4.640 -0.000 0.000 0.304 102 D C 1.191 177.473 176.300 -0.030 0.000 1.298 102 D CA -0.272 53.713 54.000 -0.025 0.000 0.949 102 D CB -0.328 40.465 40.800 -0.011 0.000 1.013 102 D HN 0.571 nan 8.370 nan 0.000 0.510 103 L N 0.457 121.665 121.223 -0.025 0.000 2.079 103 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 103 L C 1.952 178.812 176.870 -0.017 0.000 1.081 103 L CA 1.770 56.592 54.840 -0.029 0.000 0.752 103 L CB -0.273 41.782 42.059 -0.006 0.000 0.896 103 L HN 0.378 nan 8.230 nan 0.000 0.433 104 T N -4.488 110.067 114.554 0.001 0.000 3.160 104 T HA -0.060 4.290 4.350 -0.000 0.000 0.257 104 T C 1.116 175.818 174.700 0.004 0.000 1.147 104 T CA 0.387 62.492 62.100 0.007 0.000 1.064 104 T CB -0.014 68.867 68.868 0.022 0.000 0.949 104 T HN 0.308 nan 8.240 nan 0.000 0.526 105 K N -0.628 119.771 120.400 -0.002 0.000 3.495 105 K HA -0.240 4.080 4.320 -0.000 0.000 0.315 105 K C 1.509 178.116 176.600 0.012 0.000 1.301 105 K CA 1.058 57.343 56.287 -0.005 0.000 0.985 105 K CB -1.085 31.405 32.500 -0.017 0.000 1.244 105 K HN 0.257 nan 8.250 nan 0.000 0.433 106 Q N 0.325 120.144 119.800 0.032 0.000 2.123 106 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 106 Q C 1.885 177.937 176.000 0.087 0.000 0.966 106 Q CA 1.485 57.319 55.803 0.052 0.000 0.845 106 Q CB 0.065 28.841 28.738 0.064 0.000 0.907 106 Q HN 0.552 nan 8.270 nan 0.000 0.439 107 I N 0.062 120.697 120.570 0.108 0.000 2.202 107 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 107 I C 2.143 178.368 176.117 0.180 0.000 1.091 107 I CA 0.932 62.341 61.300 0.182 0.000 1.368 107 I CB -0.242 37.833 38.000 0.124 0.000 1.058 107 I HN 0.029 nan 8.210 nan 0.000 0.410 108 S N 0.395 116.139 115.700 0.074 0.000 2.382 108 S HA -0.207 4.262 4.470 -0.000 0.000 0.228 108 S C 2.018 176.541 174.600 -0.129 0.000 1.027 108 S CA 1.219 59.326 58.200 -0.154 0.000 0.991 108 S CB -0.388 62.742 63.200 -0.116 0.000 0.823 108 S HN 0.361 nan 8.310 nan 0.000 0.469 109 R N 1.336 121.813 120.500 -0.038 0.000 2.070 109 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 109 R C 1.434 177.719 176.300 -0.025 0.000 1.137 109 R CA 1.862 57.944 56.100 -0.030 0.000 0.945 109 R CB -0.312 29.982 30.300 -0.010 0.000 0.845 109 R HN 0.211 nan 8.270 nan 0.000 0.430 110 D N -0.656 119.757 120.400 0.021 0.000 2.178 110 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 110 D C 1.134 177.326 176.300 -0.179 0.000 0.980 110 D CA 1.200 55.183 54.000 -0.029 0.000 0.842 110 D CB -0.095 40.736 40.800 0.051 0.000 0.948 110 D HN 0.349 nan 8.370 nan 0.000 0.472 111 Y N -0.192 119.993 120.300 -0.191 0.000 2.490 111 Y HA 0.258 4.808 4.550 -0.000 0.000 0.281 111 Y C 1.655 177.454 175.900 -0.168 0.000 1.174 111 Y CA 0.317 58.238 58.100 -0.299 0.000 1.295 111 Y CB 0.289 38.449 38.460 -0.502 0.000 1.062 111 Y HN -0.016 nan 8.280 nan 0.000 0.522 112 G N 0.677 109.441 108.800 -0.059 0.000 2.246 112 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 112 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 112 G C 0.606 175.481 174.900 -0.042 0.000 1.055 112 G CA 0.658 45.733 45.100 -0.041 0.000 0.851 112 G HN 0.608 nan 8.290 nan 0.000 0.500 113 V N -2.919 116.917 119.914 -0.130 0.000 3.380 113 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 113 V C 0.792 176.796 176.094 -0.149 0.000 1.434 113 V CA 0.342 62.546 62.300 -0.160 0.000 1.075 113 V CB 0.632 32.264 31.823 -0.317 0.000 0.954 113 V HN 0.723 nan 8.190 nan 0.000 0.444 114 L N 2.215 123.364 121.223 -0.122 0.000 2.283 114 L HA 0.539 4.879 4.340 -0.000 0.000 0.287 114 L C -0.178 176.657 176.870 -0.057 0.000 1.073 114 L CA -0.426 54.358 54.840 -0.092 0.000 0.822 114 L CB 0.763 42.776 42.059 -0.077 0.000 1.186 114 L HN 0.127 nan 8.230 nan 0.000 0.436 115 L N 5.957 127.151 121.223 -0.048 0.000 2.600 115 L HA 0.090 4.429 4.340 -0.000 0.000 0.278 115 L C 1.583 178.436 176.870 -0.029 0.000 1.139 115 L CA 0.688 55.509 54.840 -0.032 0.000 0.933 115 L CB -0.248 41.797 42.059 -0.024 0.000 1.266 115 L HN 0.687 nan 8.230 nan 0.000 0.471 116 E N 2.693 122.877 120.200 -0.026 0.000 2.110 116 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 116 E C 1.857 178.446 176.600 -0.019 0.000 0.988 116 E CA 1.113 57.499 56.400 -0.023 0.000 0.804 116 E CB 0.105 29.794 29.700 -0.019 0.000 0.745 116 E HN 0.858 nan 8.360 nan 0.000 0.458 117 G N 2.797 111.587 108.800 -0.016 0.000 2.777 117 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 117 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 117 G C -0.664 174.227 174.900 -0.016 0.000 1.295 117 G CA 1.329 46.421 45.100 -0.014 0.000 0.800 117 G HN 0.328 nan 8.290 nan 0.000 0.637 118 P HA 0.156 nan 4.420 nan 0.000 0.231 118 P C 0.965 178.250 177.300 -0.025 0.000 1.168 118 P CA 1.265 64.354 63.100 -0.019 0.000 0.779 118 P CB 0.009 31.699 31.700 -0.017 0.000 0.844 119 G N 0.597 109.380 108.800 -0.028 0.000 2.291 119 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.271 119 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.271 119 G C -0.309 174.565 174.900 -0.042 0.000 1.099 119 G CA 0.195 45.275 45.100 -0.033 0.000 0.919 119 G HN 0.595 nan 8.290 nan 0.000 0.496 120 L N -3.410 117.787 121.223 -0.044 0.000 2.479 120 L HA 0.973 5.313 4.340 -0.000 0.000 0.255 120 L C 0.075 176.913 176.870 -0.053 0.000 1.026 120 L CA -0.872 53.936 54.840 -0.054 0.000 0.842 120 L CB 1.360 43.388 42.059 -0.051 0.000 1.444 120 L HN 0.890 nan 8.230 nan 0.000 0.409 121 A N 1.628 124.412 122.820 -0.059 0.000 2.286 121 A HA 0.688 5.008 4.320 -0.000 0.000 0.286 121 A C -0.092 177.478 177.584 -0.023 0.000 1.097 121 A CA -0.609 51.389 52.037 -0.064 0.000 0.821 121 A CB 0.715 19.680 19.000 -0.058 0.000 1.076 121 A HN 0.730 nan 8.150 nan 0.000 0.490 122 L N 0.398 121.601 121.223 -0.033 0.000 2.468 122 L HA 0.336 4.676 4.340 -0.000 0.000 0.254 122 L C 0.881 177.790 176.870 0.065 0.000 1.171 122 L CA -0.476 54.370 54.840 0.010 0.000 0.809 122 L CB 0.520 42.573 42.059 -0.011 0.000 1.155 122 L HN 0.706 nan 8.230 nan 0.000 0.473 123 R N 0.956 121.512 120.500 0.093 0.000 3.268 123 R HA 0.183 4.523 4.340 -0.000 0.000 0.217 123 R C 0.009 176.384 176.300 0.126 0.000 1.568 123 R CA -0.270 55.925 56.100 0.158 0.000 1.322 123 R CB -0.172 30.223 30.300 0.157 0.000 1.280 123 R HN 0.690 nan 8.270 nan 0.000 0.667 124 G N 1.349 110.241 108.800 0.154 0.000 2.434 124 G HA2 0.581 4.541 3.960 -0.000 0.000 0.330 124 G HA3 0.581 4.541 3.960 -0.000 0.000 0.330 124 G C -1.226 173.755 174.900 0.134 0.000 1.155 124 G CA -0.529 44.593 45.100 0.037 0.000 0.917 124 G HN 0.374 nan 8.290 nan 0.000 0.493 125 L N 0.196 121.298 121.223 -0.201 0.000 2.482 125 L HA 0.739 5.079 4.340 -0.000 0.000 0.263 125 L C -1.692 174.940 176.870 -0.396 0.000 0.957 125 L CA -0.874 53.930 54.840 -0.060 0.000 0.836 125 L CB 1.837 43.924 42.059 0.047 0.000 1.324 125 L HN 0.469 nan 8.230 nan 0.000 0.406 126 F N 4.670 124.699 119.950 0.132 0.000 2.540 126 F HA 0.555 5.081 4.527 -0.001 0.000 0.317 126 F C -0.177 175.698 175.800 0.124 0.000 1.104 126 F CA -0.561 57.513 58.000 0.124 0.000 0.913 126 F CB 2.012 41.116 39.000 0.173 0.000 1.170 126 F HN 0.147 nan 8.300 nan 0.000 0.450 127 I N 4.742 125.505 120.570 0.321 0.000 2.328 127 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 127 I C -0.756 175.443 176.117 0.138 0.000 1.012 127 I CA -0.300 61.147 61.300 0.244 0.000 1.195 127 I CB 0.832 39.001 38.000 0.281 0.000 1.350 127 I HN 0.410 nan 8.210 nan 0.000 0.464 128 I N 5.710 126.344 120.570 0.106 0.000 2.378 128 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 128 I C -0.121 175.912 176.117 -0.140 0.000 0.992 128 I CA -0.756 60.552 61.300 0.013 0.000 1.154 128 I CB 1.386 39.424 38.000 0.063 0.000 1.315 128 I HN 0.543 nan 8.210 nan 0.000 0.448 129 D N 7.407 127.636 120.400 -0.285 0.000 2.354 129 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 129 D C -1.862 174.209 176.300 -0.382 0.000 1.138 129 D CA -2.121 51.497 54.000 -0.637 0.000 0.958 129 D CB 0.333 40.801 40.800 -0.554 0.000 1.144 129 D HN 0.172 nan 8.370 nan 0.000 0.458 130 P HA -0.214 nan 4.420 nan 0.000 0.219 130 P C 0.133 177.406 177.300 -0.045 0.000 1.145 130 P CA 1.420 64.438 63.100 -0.138 0.000 0.813 130 P CB -0.085 31.563 31.700 -0.087 0.000 0.771 131 N N -1.676 116.993 118.700 -0.053 0.000 2.336 131 N HA 0.219 4.959 4.740 -0.000 0.000 0.189 131 N C 0.993 176.564 175.510 0.101 0.000 1.113 131 N CA 0.679 53.748 53.050 0.031 0.000 0.858 131 N CB -0.133 38.376 38.487 0.037 0.000 0.970 131 N HN 0.086 nan 8.380 nan 0.000 0.471 132 G N 0.076 108.908 108.800 0.054 0.000 2.160 132 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 132 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 132 G C -0.332 174.607 174.900 0.066 0.000 1.022 132 G CA -0.014 45.154 45.100 0.112 0.000 0.741 132 G HN 0.147 nan 8.290 nan 0.000 0.508 133 V N 1.097 120.965 119.914 -0.077 0.000 2.427 133 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 133 V C 0.753 176.780 176.094 -0.113 0.000 1.034 133 V CA -0.568 61.620 62.300 -0.186 0.000 0.893 133 V CB 1.658 33.329 31.823 -0.254 0.000 0.982 133 V HN 0.708 nan 8.190 nan 0.000 0.452 134 I N 4.190 124.717 120.570 -0.071 0.000 2.396 134 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 134 I C 0.835 176.911 176.117 -0.068 0.000 1.056 134 I CA 0.565 61.864 61.300 -0.002 0.000 1.365 134 I CB 0.641 38.709 38.000 0.113 0.000 1.407 134 I HN 0.483 nan 8.210 nan 0.000 0.509 135 K N 4.775 125.081 120.400 -0.156 0.000 2.348 135 K HA 0.153 4.472 4.320 -0.000 0.000 0.194 135 K C -0.136 176.361 176.600 -0.172 0.000 1.052 135 K CA 0.327 56.390 56.287 -0.374 0.000 1.004 135 K CB -0.112 31.744 32.500 -1.073 0.000 0.873 135 K HN 0.855 nan 8.250 nan 0.000 0.523 136 H N 0.029 119.042 119.070 -0.095 0.000 3.038 136 H HA 0.458 5.014 4.556 -0.000 0.000 0.362 136 H C -1.802 173.582 175.328 0.093 0.000 1.167 136 H CA -1.178 54.919 56.048 0.082 0.000 1.197 136 H CB 1.084 30.972 29.762 0.211 0.000 1.840 136 H HN -0.059 nan 8.280 nan 0.000 0.540 137 L N 1.657 122.493 121.223 -0.646 0.000 2.401 137 L HA 0.832 5.172 4.340 -0.000 0.000 0.266 137 L C -1.104 175.297 176.870 -0.781 0.000 0.991 137 L CA -0.637 53.778 54.840 -0.708 0.000 0.818 137 L CB 2.186 44.009 42.059 -0.394 0.000 1.321 137 L HN 0.491 nan 8.230 nan 0.000 0.413 138 S N 1.380 116.738 115.700 -0.570 0.000 2.503 138 S HA 0.915 5.385 4.470 -0.000 0.000 0.301 138 S C -0.715 173.746 174.600 -0.232 0.000 1.087 138 S CA -0.667 57.382 58.200 -0.252 0.000 1.042 138 S CB 2.063 65.246 63.200 -0.028 0.000 1.043 138 S HN 0.542 nan 8.310 nan 0.000 0.489 139 V N 3.447 123.286 119.914 -0.125 0.000 2.524 139 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 139 V C -0.946 175.137 176.094 -0.019 0.000 1.035 139 V CA -0.975 61.278 62.300 -0.078 0.000 0.867 139 V CB 1.709 33.484 31.823 -0.079 0.000 1.004 139 V HN 0.760 nan 8.190 nan 0.000 0.426 140 N N 2.190 120.898 118.700 0.014 0.000 2.443 140 N HA 0.344 5.084 4.740 -0.000 0.000 0.295 140 N C -0.458 175.073 175.510 0.035 0.000 1.076 140 N CA -0.570 52.499 53.050 0.032 0.000 0.919 140 N CB 1.758 40.278 38.487 0.055 0.000 1.176 140 N HN 0.748 nan 8.380 nan 0.000 0.487 141 D N 0.683 121.102 120.400 0.031 0.000 2.406 141 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 141 D C 1.519 177.848 176.300 0.049 0.000 1.196 141 D CA 0.011 54.031 54.000 0.033 0.000 0.881 141 D CB 0.833 41.650 40.800 0.028 0.000 1.205 141 D HN 0.367 nan 8.370 nan 0.000 0.453 142 L N 2.246 123.498 121.223 0.048 0.000 2.021 142 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 142 L C -0.586 176.330 176.870 0.077 0.000 1.074 142 L CA 1.158 56.035 54.840 0.062 0.000 0.760 142 L CB -1.384 40.704 42.059 0.049 0.000 0.889 142 L HN 0.547 nan 8.230 nan 0.000 0.433 143 P HA 0.115 nan 4.420 nan 0.000 0.258 143 P C -0.447 176.900 177.300 0.079 0.000 1.416 143 P CA 0.544 63.690 63.100 0.077 0.000 0.927 143 P CB 0.410 32.150 31.700 0.068 0.000 1.444 144 V N 0.162 120.124 119.914 0.079 0.000 2.482 144 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 144 V C 0.780 176.923 176.094 0.082 0.000 1.026 144 V CA -0.847 61.496 62.300 0.072 0.000 0.856 144 V CB 1.663 33.519 31.823 0.056 0.000 1.001 144 V HN 0.113 nan 8.190 nan 0.000 0.424 145 G N 3.876 112.724 108.800 0.080 0.000 2.491 145 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 145 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 145 G C -0.051 174.890 174.900 0.068 0.000 1.266 145 G CA -0.250 44.901 45.100 0.085 0.000 0.844 145 G HN 0.660 nan 8.290 nan 0.000 0.571 146 R N -0.048 120.501 120.500 0.082 0.000 2.615 146 R HA 0.358 4.698 4.340 -0.000 0.000 0.270 146 R C 0.785 177.085 176.300 -0.001 0.000 1.081 146 R CA -0.086 56.051 56.100 0.063 0.000 1.154 146 R CB 0.834 31.200 30.300 0.110 0.000 1.063 146 R HN 0.512 nan 8.270 nan 0.000 0.519 147 S N 1.059 116.745 115.700 -0.023 0.000 2.439 147 S HA 0.089 4.558 4.470 -0.000 0.000 0.282 147 S C 1.168 175.665 174.600 -0.171 0.000 1.170 147 S CA -0.846 57.302 58.200 -0.086 0.000 1.054 147 S CB 0.777 63.943 63.200 -0.056 0.000 0.956 147 S HN 0.417 nan 8.310 nan 0.000 0.490 148 V N 5.155 124.859 119.914 -0.349 0.000 2.490 148 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 148 V C 2.613 178.565 176.094 -0.236 0.000 1.061 148 V CA 1.535 63.473 62.300 -0.603 0.000 1.064 148 V CB -0.732 30.609 31.823 -0.803 0.000 0.670 148 V HN 0.737 nan 8.190 nan 0.000 0.461 149 E N 0.243 120.335 120.200 -0.180 0.000 2.051 149 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 149 E C 2.267 178.808 176.600 -0.098 0.000 0.991 149 E CA 1.509 57.827 56.400 -0.135 0.000 0.799 149 E CB -0.234 29.396 29.700 -0.116 0.000 0.748 149 E HN 0.659 nan 8.360 nan 0.000 0.449 150 E N 0.357 120.512 120.200 -0.075 0.000 2.058 150 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 150 E C 1.972 178.557 176.600 -0.025 0.000 0.997 150 E CA 2.031 58.400 56.400 -0.053 0.000 0.801 150 E CB -0.504 29.174 29.700 -0.037 0.000 0.746 150 E HN 0.141 nan 8.360 nan 0.000 0.450 151 T N 1.310 115.884 114.554 0.033 0.000 2.720 151 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 151 T C 1.751 176.585 174.700 0.222 0.000 1.037 151 T CA 1.331 63.520 62.100 0.148 0.000 1.144 151 T CB -0.463 68.570 68.868 0.274 0.000 0.864 151 T HN 0.159 nan 8.240 nan 0.000 0.444 152 L N 1.562 122.879 121.223 0.157 0.000 1.970 152 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 152 L C 2.557 179.353 176.870 -0.123 0.000 1.071 152 L CA 1.859 56.600 54.840 -0.164 0.000 0.751 152 L CB -0.671 41.028 42.059 -0.600 0.000 0.889 152 L HN 0.072 nan 8.230 nan 0.000 0.432 153 R N -0.654 119.777 120.500 -0.114 0.000 2.134 153 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 153 R C 2.348 178.596 176.300 -0.087 0.000 1.143 153 R CA 2.436 58.474 56.100 -0.102 0.000 0.957 153 R CB -0.555 29.685 30.300 -0.099 0.000 0.867 153 R HN 0.491 nan 8.270 nan 0.000 0.441 154 L N -0.084 121.103 121.223 -0.060 0.000 2.093 154 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 154 L C 2.449 179.381 176.870 0.104 0.000 1.085 154 L CA 0.895 55.698 54.840 -0.061 0.000 0.755 154 L CB -0.231 41.776 42.059 -0.088 0.000 0.904 154 L HN 0.084 nan 8.230 nan 0.000 0.435 155 V N -0.197 119.810 119.914 0.156 0.000 2.261 155 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 155 V C 2.453 178.545 176.094 -0.003 0.000 1.047 155 V CA 1.842 64.240 62.300 0.164 0.000 1.015 155 V CB -0.596 31.325 31.823 0.162 0.000 0.642 155 V HN 0.396 nan 8.190 nan 0.000 0.446 156 K N 0.361 120.728 120.400 -0.054 0.000 2.020 156 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 156 K C 2.353 178.961 176.600 0.015 0.000 1.050 156 K CA 1.778 58.032 56.287 -0.055 0.000 0.929 156 K CB -0.642 31.825 32.500 -0.055 0.000 0.714 156 K HN 0.464 nan 8.250 nan 0.000 0.443 157 A N 0.854 123.650 122.820 -0.040 0.000 1.927 157 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 157 A C 1.983 179.497 177.584 -0.118 0.000 1.185 157 A CA 1.694 53.652 52.037 -0.132 0.000 0.639 157 A CB -0.853 17.952 19.000 -0.324 0.000 0.820 157 A HN 0.257 nan 8.150 nan 0.000 0.451 158 F N -0.229 119.759 119.950 0.063 0.000 2.325 158 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 158 F C 2.659 178.560 175.800 0.169 0.000 1.090 158 F CA 1.535 59.617 58.000 0.136 0.000 1.392 158 F CB -0.392 38.746 39.000 0.231 0.000 1.053 158 F HN 0.314 nan 8.300 nan 0.000 0.521 159 Q N -0.985 118.948 119.800 0.223 0.000 2.049 159 Q HA -0.155 4.184 4.340 -0.000 0.000 0.198 159 Q C 2.094 178.208 176.000 0.189 0.000 0.971 159 Q CA 1.304 57.198 55.803 0.152 0.000 0.833 159 Q CB -0.470 28.237 28.738 -0.051 0.000 0.896 159 Q HN 0.300 nan 8.270 nan 0.000 0.434 160 F N 1.061 121.016 119.950 0.008 0.000 2.024 160 F HA -0.314 4.212 4.527 -0.000 0.000 0.296 160 F C 2.175 177.990 175.800 0.024 0.000 1.137 160 F CA 1.637 59.636 58.000 -0.003 0.000 1.200 160 F CB -0.945 38.030 39.000 -0.041 0.000 0.954 160 F HN -0.065 nan 8.300 nan 0.000 0.497 161 V N 0.113 120.256 119.914 0.382 0.000 2.982 161 V HA -0.220 3.900 4.120 -0.000 0.000 0.265 161 V C 1.813 178.037 176.094 0.218 0.000 1.122 161 V CA 2.165 64.607 62.300 0.237 0.000 1.143 161 V CB -0.659 31.227 31.823 0.106 0.000 0.726 161 V HN 0.508 nan 8.190 nan 0.000 0.507 162 E N -0.717 119.622 120.200 0.231 0.000 2.465 162 E HA 0.470 4.819 4.350 -0.000 0.000 0.195 162 E C 0.217 176.903 176.600 0.143 0.000 1.028 162 E CA 0.475 56.991 56.400 0.193 0.000 0.899 162 E CB 0.581 30.425 29.700 0.240 0.000 1.032 162 E HN 0.674 nan 8.360 nan 0.000 0.468 163 A N 0.000 122.897 122.820 0.128 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.077 52.037 0.067 0.000 0.836 163 A CB 0.000 19.020 19.000 0.033 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486