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_G 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 0.000 177.324 177.300 0.041 0.000 1.155 2 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 2 P CB 0.000 31.564 31.700 -0.226 0.000 0.726 3 A N 0.183 123.023 122.820 0.034 0.000 2.532 3 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 3 A C -0.468 177.146 177.584 0.050 0.000 1.143 3 A CA -0.726 51.347 52.037 0.061 0.000 0.728 3 A CB 1.724 20.743 19.000 0.030 0.000 1.317 3 A HN 0.089 nan 8.150 nan 0.000 0.414 4 V N 2.251 122.192 119.914 0.046 0.000 2.054 4 V HA 0.337 4.457 4.120 -0.000 0.000 0.243 4 V C 0.487 176.587 176.094 0.009 0.000 1.480 4 V CA 1.236 63.556 62.300 0.034 0.000 1.440 4 V CB -1.556 30.291 31.823 0.040 0.000 1.489 4 V HN 1.096 nan 8.190 nan 0.000 0.502 5 T N -0.898 113.644 114.554 -0.019 0.000 4.881 5 T HA 0.002 4.352 4.350 -0.000 0.000 0.309 5 T C 0.180 174.819 174.700 -0.102 0.000 0.953 5 T CA -0.571 61.497 62.100 -0.053 0.000 0.552 5 T CB -0.283 68.569 68.868 -0.026 0.000 0.856 5 T HN 0.506 nan 8.240 nan 0.000 0.584 6 Q N 1.214 120.966 119.800 -0.080 0.000 2.199 6 Q HA 0.418 4.758 4.340 -0.000 0.000 0.232 6 Q C -0.376 175.531 176.000 -0.155 0.000 0.969 6 Q CA -0.715 55.037 55.803 -0.085 0.000 0.925 6 Q CB 0.974 29.704 28.738 -0.014 0.000 1.198 6 Q HN 0.486 nan 8.270 nan 0.000 0.494 7 H N -0.109 118.953 119.070 -0.013 0.000 2.732 7 H HA 0.207 4.763 4.556 -0.000 0.000 0.351 7 H C -0.223 175.092 175.328 -0.022 0.000 1.090 7 H CA -0.098 55.946 56.048 -0.007 0.000 1.431 7 H CB 0.720 30.482 29.762 -0.001 0.000 1.447 7 H HN 0.652 nan 8.280 nan 0.000 0.582 8 A N 5.199 128.082 122.820 0.105 0.000 2.488 8 A HA 0.207 4.527 4.320 -0.000 0.000 0.249 8 A C -1.958 175.636 177.584 0.016 0.000 1.083 8 A CA -1.192 50.870 52.037 0.041 0.000 0.768 8 A CB -0.373 18.744 19.000 0.195 0.000 1.017 8 A HN 0.455 nan 8.150 nan 0.000 0.496 9 P HA -0.049 nan 4.420 nan 0.000 0.266 9 P C -0.353 177.044 177.300 0.162 0.000 1.186 9 P CA 0.456 63.470 63.100 -0.143 0.000 0.767 9 P CB 0.136 31.549 31.700 -0.478 0.000 0.820 10 Y N 4.060 124.396 120.300 0.061 0.000 2.457 10 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 10 Y C 0.024 176.071 175.900 0.244 0.000 1.240 10 Y CA 0.271 58.420 58.100 0.082 0.000 1.437 10 Y CB 0.093 38.550 38.460 -0.004 0.000 1.328 10 Y HN 0.316 nan 8.280 nan 0.000 0.588 11 F N 3.046 122.624 119.950 -0.619 0.000 2.619 11 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 11 F C -1.610 173.804 175.800 -0.644 0.000 1.097 11 F CA -1.355 56.406 58.000 -0.400 0.000 0.953 11 F CB 1.520 40.447 39.000 -0.122 0.000 1.287 11 F HN 0.362 nan 8.300 nan 0.000 0.446 12 K N 1.572 121.858 120.400 -0.191 0.000 2.435 12 K HA 0.864 5.184 4.320 -0.000 0.000 0.251 12 K C -0.962 175.671 176.600 0.054 0.000 0.954 12 K CA -1.085 55.125 56.287 -0.129 0.000 0.820 12 K CB 2.489 34.983 32.500 -0.010 0.000 1.292 12 K HN 1.258 nan 8.250 nan 0.000 0.436 13 G N 0.549 109.373 108.800 0.041 0.000 2.355 13 G HA2 0.150 4.110 3.960 -0.000 0.000 0.296 13 G HA3 0.150 4.110 3.960 -0.000 0.000 0.296 13 G C -1.460 173.426 174.900 -0.024 0.000 1.507 13 G CA -0.719 44.397 45.100 0.025 0.000 0.823 13 G HN 0.366 nan 8.290 nan 0.000 0.569 14 T N 0.916 115.407 114.554 -0.104 0.000 2.794 14 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 14 T C 0.560 175.181 174.700 -0.131 0.000 0.949 14 T CA 0.756 62.723 62.100 -0.221 0.000 1.101 14 T CB 1.219 69.716 68.868 -0.618 0.000 0.905 14 T HN 1.233 nan 8.240 nan 0.000 0.516 15 A N 2.849 125.643 122.820 -0.042 0.000 2.354 15 A HA 0.726 5.046 4.320 -0.000 0.000 0.321 15 A C -0.297 177.364 177.584 0.129 0.000 1.125 15 A CA -0.755 51.317 52.037 0.058 0.000 0.799 15 A CB 1.186 20.231 19.000 0.075 0.000 1.293 15 A HN 0.638 nan 8.150 nan 0.000 0.452 16 V N 2.749 122.782 119.914 0.199 0.000 2.339 16 V HA 0.121 4.241 4.120 -0.000 0.000 0.261 16 V C 0.982 177.141 176.094 0.108 0.000 1.058 16 V CA 0.066 62.504 62.300 0.230 0.000 0.897 16 V CB 0.349 32.334 31.823 0.271 0.000 1.052 16 V HN 0.736 nan 8.190 nan 0.000 0.480 17 V N 3.647 123.612 119.914 0.085 0.000 2.341 17 V HA -0.050 4.070 4.120 -0.000 0.000 0.240 17 V C 1.747 177.857 176.094 0.027 0.000 1.035 17 V CA 1.918 64.248 62.300 0.050 0.000 1.033 17 V CB 0.712 32.562 31.823 0.046 0.000 0.678 17 V HN 0.841 nan 8.190 nan 0.000 0.464 18 S N -0.362 115.350 115.700 0.020 0.000 2.967 18 S HA 0.275 4.744 4.470 -0.000 0.000 0.167 18 S C 1.454 176.063 174.600 0.015 0.000 0.696 18 S CA 0.450 58.662 58.200 0.020 0.000 0.874 18 S CB -0.081 63.134 63.200 0.025 0.000 0.718 18 S HN 0.504 nan 8.310 nan 0.000 0.634 19 G N 0.908 109.708 108.800 0.000 0.000 3.233 19 G HA2 0.356 4.316 3.960 -0.000 0.000 0.234 19 G HA3 0.356 4.316 3.960 -0.000 0.000 0.234 19 G C -0.111 174.719 174.900 -0.116 0.000 1.137 19 G CA -0.095 44.990 45.100 -0.025 0.000 0.763 19 G HN 0.376 nan 8.290 nan 0.000 0.549 20 E N -0.348 119.788 120.200 -0.106 0.000 2.263 20 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 20 E C -1.104 175.452 176.600 -0.073 0.000 0.923 20 E CA -0.995 55.283 56.400 -0.203 0.000 0.802 20 E CB 1.695 31.324 29.700 -0.118 0.000 1.228 20 E HN -0.003 nan 8.360 nan 0.000 0.417 21 F N 1.710 121.628 119.950 -0.054 0.000 2.456 21 F HA 0.364 4.891 4.527 -0.000 0.000 0.358 21 F C 0.407 176.147 175.800 -0.101 0.000 1.095 21 F CA -0.375 57.553 58.000 -0.121 0.000 1.216 21 F CB 0.397 39.265 39.000 -0.220 0.000 1.125 21 F HN 0.182 nan 8.300 nan 0.000 0.549 22 K N 1.736 122.196 120.400 0.101 0.000 2.525 22 K HA 0.242 4.562 4.320 -0.000 0.000 0.254 22 K C -0.968 175.628 176.600 -0.008 0.000 0.934 22 K CA -0.686 55.620 56.287 0.032 0.000 0.802 22 K CB 1.500 34.016 32.500 0.028 0.000 1.295 22 K HN 0.418 nan 8.250 nan 0.000 0.433 23 E N 3.980 124.166 120.200 -0.022 0.000 2.366 23 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 23 E C -0.223 176.365 176.600 -0.019 0.000 1.015 23 E CA 0.088 56.471 56.400 -0.029 0.000 0.906 23 E CB 0.373 30.057 29.700 -0.027 0.000 0.979 23 E HN 0.516 nan 8.360 nan 0.000 0.443 24 I N -0.485 120.085 120.570 0.000 0.000 2.647 24 I HA 0.567 4.736 4.170 -0.000 0.000 0.295 24 I C -0.157 175.931 176.117 -0.048 0.000 1.078 24 I CA -0.771 60.536 61.300 0.011 0.000 1.048 24 I CB 2.279 40.356 38.000 0.128 0.000 1.239 24 I HN 0.308 nan 8.210 nan 0.000 0.421 25 S N 4.516 120.113 115.700 -0.172 0.000 2.704 25 S HA 0.471 4.941 4.470 -0.000 0.000 0.296 25 S C 0.446 174.627 174.600 -0.700 0.000 1.138 25 S CA -0.784 57.088 58.200 -0.547 0.000 0.875 25 S CB 1.793 64.779 63.200 -0.356 0.000 1.151 25 S HN 0.878 nan 8.310 nan 0.000 0.500 26 L N 1.088 121.528 121.223 -1.305 0.000 2.079 26 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 26 L C 1.615 178.441 176.870 -0.073 0.000 1.081 26 L CA 2.166 56.581 54.840 -0.709 0.000 0.752 26 L CB -1.081 40.661 42.059 -0.528 0.000 0.896 26 L HN 0.775 nan 8.230 nan 0.000 0.433 27 D N -0.267 120.096 120.400 -0.061 0.000 2.178 27 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 27 D C 1.501 177.780 176.300 -0.035 0.000 0.980 27 D CA 1.324 55.337 54.000 0.023 0.000 0.842 27 D CB -0.307 40.527 40.800 0.055 0.000 0.948 27 D HN 0.442 nan 8.370 nan 0.000 0.472 28 D N -0.355 119.960 120.400 -0.141 0.000 2.354 28 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 28 D C 0.947 176.940 176.300 -0.512 0.000 0.970 28 D CA 0.528 54.311 54.000 -0.362 0.000 0.905 28 D CB -0.292 40.173 40.800 -0.559 0.000 0.903 28 D HN 0.344 nan 8.370 nan 0.000 0.508 29 F N -0.145 119.790 119.950 -0.024 0.000 2.688 29 F HA 0.205 4.732 4.527 -0.000 0.000 0.310 29 F C 0.918 176.721 175.800 0.005 0.000 1.098 29 F CA -0.879 57.127 58.000 0.009 0.000 1.228 29 F CB 0.231 39.250 39.000 0.032 0.000 1.042 29 F HN -0.365 nan 8.300 nan 0.000 0.557 30 K N 0.844 121.309 120.400 0.108 0.000 2.524 30 K HA 0.285 4.605 4.320 -0.000 0.000 0.279 30 K C 1.370 178.002 176.600 0.053 0.000 0.993 30 K CA 1.237 57.563 56.287 0.067 0.000 1.030 30 K CB 0.142 32.662 32.500 0.034 0.000 0.891 30 K HN 0.378 nan 8.250 nan 0.000 0.488 31 G N 2.707 111.530 108.800 0.039 0.000 2.186 31 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 31 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 31 G C -0.406 174.534 174.900 0.068 0.000 0.982 31 G CA 1.096 46.218 45.100 0.038 0.000 0.670 31 G HN 0.572 nan 8.290 nan 0.000 0.533 32 K N -1.164 119.289 120.400 0.089 0.000 2.350 32 K HA 0.598 4.918 4.320 -0.000 0.000 0.241 32 K C -0.929 175.747 176.600 0.127 0.000 0.994 32 K CA -1.080 55.305 56.287 0.164 0.000 0.839 32 K CB 1.517 34.146 32.500 0.215 0.000 1.244 32 K HN 0.032 nan 8.250 nan 0.000 0.443 33 Y N 1.030 121.411 120.300 0.135 0.000 2.299 33 Y HA 0.302 4.852 4.550 -0.000 0.000 0.326 33 Y C 0.044 176.007 175.900 0.104 0.000 1.164 33 Y CA -0.330 57.841 58.100 0.118 0.000 1.234 33 Y CB 0.905 39.443 38.460 0.130 0.000 1.219 33 Y HN 0.219 nan 8.280 nan 0.000 0.497 34 L N 4.057 125.377 121.223 0.161 0.000 2.381 34 L HA 0.578 4.918 4.340 -0.000 0.000 0.274 34 L C -1.522 175.342 176.870 -0.010 0.000 0.988 34 L CA -0.951 53.880 54.840 -0.014 0.000 0.824 34 L CB 1.376 43.312 42.059 -0.205 0.000 1.263 34 L HN 0.354 nan 8.230 nan 0.000 0.410 35 V N 6.011 125.870 119.914 -0.092 0.000 2.304 35 V HA 0.244 4.364 4.120 -0.000 0.000 0.269 35 V C -0.118 175.858 176.094 -0.195 0.000 1.036 35 V CA -0.421 61.819 62.300 -0.101 0.000 0.840 35 V CB 1.341 33.050 31.823 -0.189 0.000 1.036 35 V HN 0.473 nan 8.190 nan 0.000 0.466 36 L N 7.837 128.964 121.223 -0.159 0.000 2.264 36 L HA 0.733 5.073 4.340 -0.000 0.000 0.289 36 L C -0.674 176.092 176.870 -0.175 0.000 1.044 36 L CA 0.003 54.633 54.840 -0.350 0.000 0.807 36 L CB 0.785 42.542 42.059 -0.505 0.000 1.192 36 L HN 0.569 nan 8.230 nan 0.000 0.425 37 F N 3.582 123.213 119.950 -0.532 0.000 2.591 37 F HA 0.732 5.259 4.527 -0.000 0.000 0.309 37 F C -1.839 173.721 175.800 -0.400 0.000 1.098 37 F CA -1.190 56.611 58.000 -0.331 0.000 0.937 37 F CB 1.067 39.876 39.000 -0.318 0.000 1.250 37 F HN 0.232 nan 8.300 nan 0.000 0.447 38 F N 3.557 123.531 119.950 0.040 0.000 2.480 38 F HA 0.629 5.156 4.527 -0.000 0.000 0.329 38 F C -0.654 175.245 175.800 0.166 0.000 1.091 38 F CA -0.993 56.969 58.000 -0.064 0.000 0.972 38 F CB 1.785 40.758 39.000 -0.045 0.000 1.150 38 F HN 0.620 nan 8.300 nan 0.000 0.467 39 Y N 1.390 121.761 120.300 0.119 0.000 2.545 39 Y HA 0.651 5.201 4.550 -0.000 0.000 0.348 39 Y C -2.730 173.233 175.900 0.106 0.000 1.002 39 Y CA -3.093 55.097 58.100 0.150 0.000 1.039 39 Y CB 0.850 39.411 38.460 0.168 0.000 1.271 39 Y HN 0.236 nan 8.280 nan 0.000 0.467 40 P HA -0.098 nan 4.420 nan 0.000 0.205 40 P C -0.588 176.665 177.300 -0.078 0.000 1.181 40 P CA 1.598 64.713 63.100 0.026 0.000 0.933 40 P CB 0.339 32.085 31.700 0.077 0.000 0.775 41 L N -2.210 119.020 121.223 0.013 0.000 2.393 41 L HA 0.378 4.718 4.340 -0.000 0.000 0.260 41 L C -0.427 176.404 176.870 -0.066 0.000 1.002 41 L CA -1.218 53.585 54.840 -0.062 0.000 0.818 41 L CB 1.845 43.848 42.059 -0.093 0.000 1.369 41 L HN -0.163 nan 8.230 nan 0.000 0.412 42 D N 0.812 121.069 120.400 -0.239 0.000 2.382 42 D HA 0.242 4.882 4.640 -0.000 0.000 0.240 42 D C 0.233 175.869 176.300 -1.107 0.000 1.146 42 D CA 0.355 53.775 54.000 -0.968 0.000 0.897 42 D CB 0.465 40.803 40.800 -0.769 0.000 1.197 42 D HN 0.402 nan 8.370 nan 0.000 0.432 43 F N -1.912 116.973 119.950 -1.774 0.000 3.034 43 F HA -0.248 4.278 4.527 -0.000 0.000 0.286 43 F C 0.908 176.385 175.800 -0.538 0.000 0.804 43 F CA 0.697 58.169 58.000 -0.879 0.000 1.161 43 F CB -2.729 35.956 39.000 -0.525 0.000 1.317 43 F HN 0.208 nan 8.300 nan 0.000 0.453 44 T N -2.675 111.648 114.554 -0.385 0.000 2.882 44 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 44 T C 1.045 175.672 174.700 -0.122 0.000 0.992 44 T CA -0.577 61.275 62.100 -0.414 0.000 1.076 44 T CB 1.012 69.744 68.868 -0.226 0.000 0.961 44 T HN -0.011 nan 8.240 nan 0.000 0.490 45 F N 1.339 121.375 119.950 0.143 0.000 2.269 45 F HA 0.006 4.532 4.527 -0.000 0.000 0.301 45 F C 2.301 178.189 175.800 0.146 0.000 1.082 45 F CA 0.175 58.265 58.000 0.149 0.000 1.360 45 F CB -1.383 37.681 39.000 0.106 0.000 1.041 45 F HN 0.408 nan 8.300 nan 0.000 0.512 46 V N -2.225 117.829 119.914 0.233 0.000 2.719 46 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 46 V C 2.234 178.432 176.094 0.174 0.000 1.065 46 V CA 1.138 63.547 62.300 0.183 0.000 1.086 46 V CB -0.942 30.966 31.823 0.142 0.000 0.700 46 V HN 0.478 nan 8.190 nan 0.000 0.467 47 C N 0.437 119.865 119.300 0.213 0.000 2.485 47 C HA 0.079 4.539 4.460 -0.000 0.000 0.278 47 C C 0.788 175.866 174.990 0.146 0.000 1.356 47 C CA 0.937 60.089 59.018 0.223 0.000 1.747 47 C CB -1.177 26.760 27.740 0.328 0.000 2.001 47 C HN 0.499 nan 8.230 nan 0.000 0.501 48 P HA -0.128 nan 4.420 nan 0.000 0.217 48 P C 1.600 178.841 177.300 -0.098 0.000 1.150 48 P CA 2.573 65.625 63.100 -0.081 0.000 0.832 48 P CB -0.473 31.207 31.700 -0.033 0.000 0.787 49 T N -1.209 113.338 114.554 -0.011 0.000 2.684 49 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 49 T C 1.967 176.648 174.700 -0.032 0.000 1.036 49 T CA 1.601 63.689 62.100 -0.020 0.000 1.148 49 T CB -1.033 67.841 68.868 0.010 0.000 0.863 49 T HN 0.155 nan 8.240 nan 0.000 0.436 50 E N 0.426 120.623 120.200 -0.005 0.000 2.110 50 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 50 E C 2.286 178.920 176.600 0.055 0.000 0.988 50 E CA 1.286 57.687 56.400 0.002 0.000 0.804 50 E CB -0.270 29.455 29.700 0.041 0.000 0.745 50 E HN 0.734 nan 8.360 nan 0.000 0.458 51 I N 0.655 121.243 120.570 0.029 0.000 2.202 51 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 51 I C 2.466 178.593 176.117 0.017 0.000 1.091 51 I CA 0.815 62.148 61.300 0.055 0.000 1.368 51 I CB -0.219 37.654 38.000 -0.211 0.000 1.058 51 I HN 0.138 nan 8.210 nan 0.000 0.410 52 I N 0.943 121.462 120.570 -0.084 0.000 2.163 52 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 52 I C 2.832 178.929 176.117 -0.032 0.000 1.085 52 I CA 1.452 62.702 61.300 -0.083 0.000 1.347 52 I CB -0.419 37.516 38.000 -0.107 0.000 1.044 52 I HN 0.208 nan 8.210 nan 0.000 0.408 53 A N 0.612 123.400 122.820 -0.052 0.000 1.903 53 A HA -0.270 4.049 4.320 -0.000 0.000 0.219 53 A C 2.120 179.630 177.584 -0.125 0.000 1.191 53 A CA 1.894 53.864 52.037 -0.113 0.000 0.638 53 A CB -1.118 17.766 19.000 -0.193 0.000 0.823 53 A HN 0.355 nan 8.150 nan 0.000 0.451 54 F N -0.145 119.761 119.950 -0.074 0.000 2.113 54 F HA -0.124 4.402 4.527 -0.000 0.000 0.297 54 F C 3.000 178.808 175.800 0.013 0.000 1.103 54 F CA 1.621 59.590 58.000 -0.052 0.000 1.248 54 F CB -0.651 38.259 39.000 -0.150 0.000 0.999 54 F HN 0.237 nan 8.300 nan 0.000 0.475 55 S N -0.191 115.614 115.700 0.175 0.000 2.374 55 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 55 S C 1.753 176.406 174.600 0.087 0.000 1.037 55 S CA 1.848 60.099 58.200 0.086 0.000 1.024 55 S CB -0.463 62.729 63.200 -0.014 0.000 0.861 55 S HN 0.304 nan 8.310 nan 0.000 0.456 56 D N 1.441 121.880 120.400 0.065 0.000 2.088 56 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 56 D C 1.797 178.154 176.300 0.095 0.000 0.983 56 D CA 1.062 55.096 54.000 0.056 0.000 0.846 56 D CB -0.412 40.396 40.800 0.013 0.000 0.992 56 D HN 0.404 nan 8.370 nan 0.000 0.448 57 K N 1.310 121.770 120.400 0.100 0.000 2.585 57 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 57 K C 1.793 178.586 176.600 0.321 0.000 1.037 57 K CA 0.405 56.776 56.287 0.140 0.000 0.964 57 K CB -0.163 32.386 32.500 0.082 0.000 0.787 57 K HN 0.069 nan 8.250 nan 0.000 0.488 58 A N 2.436 125.464 122.820 0.346 0.000 1.896 58 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 58 A C 2.477 180.429 177.584 0.612 0.000 1.206 58 A CA 2.732 55.050 52.037 0.469 0.000 0.647 58 A CB -0.863 18.351 19.000 0.357 0.000 0.828 58 A HN 0.501 nan 8.150 nan 0.000 0.455 59 S N -0.312 115.624 115.700 0.392 0.000 2.370 59 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 59 S C 1.714 176.468 174.600 0.256 0.000 1.033 59 S CA 1.548 59.936 58.200 0.314 0.000 1.011 59 S CB -0.586 62.685 63.200 0.118 0.000 0.852 59 S HN 0.674 nan 8.310 nan 0.000 0.457 60 E N 0.587 120.868 120.200 0.135 0.000 2.097 60 E HA -0.133 4.216 4.350 -0.000 0.000 0.196 60 E C 1.588 178.141 176.600 -0.079 0.000 1.000 60 E CA 1.677 58.055 56.400 -0.037 0.000 0.804 60 E CB -0.299 29.285 29.700 -0.194 0.000 0.740 60 E HN 0.680 nan 8.360 nan 0.000 0.454 61 F N -0.589 119.406 119.950 0.075 0.000 2.163 61 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 61 F C 2.224 178.009 175.800 -0.024 0.000 1.094 61 F CA 1.386 59.392 58.000 0.009 0.000 1.290 61 F CB -0.341 38.649 39.000 -0.016 0.000 1.017 61 F HN 0.099 nan 8.300 nan 0.000 0.483 62 H N -0.176 119.046 119.070 0.253 0.000 2.387 62 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 62 H C 1.767 177.165 175.328 0.117 0.000 1.099 62 H CA 1.744 57.895 56.048 0.172 0.000 1.315 62 H CB -0.511 29.334 29.762 0.138 0.000 1.380 62 H HN 0.122 nan 8.280 nan 0.000 0.513 63 D N 0.072 120.586 120.400 0.190 0.000 2.104 63 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 63 D C 1.867 178.208 176.300 0.069 0.000 0.994 63 D CA 1.671 55.731 54.000 0.100 0.000 0.830 63 D CB -0.515 40.314 40.800 0.048 0.000 0.959 63 D HN 0.414 nan 8.370 nan 0.000 0.452 64 V N -1.084 118.855 119.914 0.042 0.000 3.563 64 V HA 0.157 4.277 4.120 -0.000 0.000 0.299 64 V C 0.250 176.376 176.094 0.055 0.000 1.290 64 V CA 0.172 62.480 62.300 0.013 0.000 1.201 64 V CB -1.366 30.423 31.823 -0.057 0.000 1.045 64 V HN 0.177 nan 8.190 nan 0.000 0.425 65 N N -0.900 117.867 118.700 0.112 0.000 2.746 65 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 65 N C -0.779 174.858 175.510 0.212 0.000 1.055 65 N CA 0.962 54.108 53.050 0.160 0.000 0.699 65 N CB -1.739 36.851 38.487 0.172 0.000 0.919 65 N HN 0.856 nan 8.380 nan 0.000 0.548 66 C N 1.169 120.569 119.300 0.167 0.000 2.535 66 C HA 0.587 5.047 4.460 -0.000 0.000 0.319 66 C C -0.340 174.667 174.990 0.029 0.000 1.171 66 C CA -0.781 58.358 59.018 0.202 0.000 1.394 66 C CB 1.047 28.965 27.740 0.297 0.000 1.990 66 C HN 0.406 nan 8.230 nan 0.000 0.466 67 E N 2.507 122.751 120.200 0.072 0.000 2.318 67 E HA 0.569 4.919 4.350 -0.000 0.000 0.265 67 E C -0.819 175.713 176.600 -0.113 0.000 1.069 67 E CA -0.306 56.099 56.400 0.008 0.000 0.893 67 E CB 1.770 31.675 29.700 0.343 0.000 1.076 67 E HN 0.534 nan 8.360 nan 0.000 0.414 68 V N 1.625 121.459 119.914 -0.134 0.000 2.482 68 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 68 V C -0.661 175.340 176.094 -0.156 0.000 1.026 68 V CA -0.849 61.316 62.300 -0.224 0.000 0.856 68 V CB 1.934 33.579 31.823 -0.297 0.000 1.001 68 V HN 0.409 nan 8.190 nan 0.000 0.424 69 V N 4.825 124.578 119.914 -0.269 0.000 2.487 69 V HA 0.958 5.077 4.120 -0.000 0.000 0.298 69 V C 0.201 175.933 176.094 -0.603 0.000 1.028 69 V CA -0.141 61.964 62.300 -0.324 0.000 0.860 69 V CB 1.586 33.249 31.823 -0.267 0.000 0.991 69 V HN 1.103 nan 8.190 nan 0.000 0.427 70 A N 5.415 127.816 122.820 -0.699 0.000 2.302 70 A HA 0.866 5.186 4.320 -0.000 0.000 0.285 70 A C -0.352 176.791 177.584 -0.735 0.000 1.105 70 A CA -0.074 51.233 52.037 -1.216 0.000 0.816 70 A CB 1.569 19.970 19.000 -1.000 0.000 1.067 70 A HN 1.993 nan 8.150 nan 0.000 0.489 71 V N 1.378 120.807 119.914 -0.808 0.000 2.971 71 V HA 0.846 4.966 4.120 -0.000 0.000 0.309 71 V C -0.438 175.276 176.094 -0.633 0.000 1.130 71 V CA 0.502 62.427 62.300 -0.625 0.000 0.964 71 V CB 2.278 33.576 31.823 -0.875 0.000 1.029 71 V HN 1.988 nan 8.190 nan 0.000 0.427 72 S N 3.335 118.750 115.700 -0.474 0.000 2.625 72 S HA 0.411 4.880 4.470 -0.000 0.000 0.271 72 S C 0.438 174.907 174.600 -0.219 0.000 1.161 72 S CA 0.026 57.920 58.200 -0.509 0.000 0.820 72 S CB 1.162 63.711 63.200 -1.085 0.000 1.137 72 S HN 2.130 nan 8.310 nan 0.000 0.470 73 V N -1.019 118.792 119.914 -0.173 0.000 3.383 73 V HA 0.179 4.299 4.120 -0.000 0.000 0.272 73 V C 0.043 176.059 176.094 -0.131 0.000 1.181 73 V CA 0.882 63.114 62.300 -0.114 0.000 1.171 73 V CB -1.999 29.775 31.823 -0.081 0.000 0.800 73 V HN 0.716 nan 8.190 nan 0.000 0.515 74 D N 1.596 121.896 120.400 -0.167 0.000 2.329 74 D HA 0.432 5.072 4.640 -0.000 0.000 0.246 74 D C 0.657 176.758 176.300 -0.330 0.000 1.111 74 D CA 0.593 54.477 54.000 -0.193 0.000 0.941 74 D CB 0.960 41.691 40.800 -0.116 0.000 1.169 74 D HN 0.577 nan 8.370 nan 0.000 0.441 75 S N 0.384 115.933 115.700 -0.252 0.000 2.579 75 S HA -0.032 4.438 4.470 -0.000 0.000 0.275 75 S C 1.269 175.580 174.600 -0.482 0.000 1.345 75 S CA -0.479 57.541 58.200 -0.300 0.000 1.031 75 S CB 0.565 63.665 63.200 -0.166 0.000 0.892 75 S HN 0.660 nan 8.310 nan 0.000 0.529 76 H N 0.983 119.782 119.070 -0.452 0.000 2.521 76 H HA -0.044 4.512 4.556 -0.000 0.000 0.286 76 H C 1.072 176.168 175.328 -0.386 0.000 1.034 76 H CA 0.947 56.667 56.048 -0.548 0.000 1.278 76 H CB -0.568 28.723 29.762 -0.784 0.000 1.386 76 H HN 0.641 nan 8.280 nan 0.000 0.567 77 F N 2.107 121.795 119.950 -0.436 0.000 2.113 77 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 77 F C 2.894 178.771 175.800 0.129 0.000 1.103 77 F CA 1.198 59.177 58.000 -0.036 0.000 1.248 77 F CB -0.479 38.450 39.000 -0.118 0.000 0.999 77 F HN 0.090 nan 8.300 nan 0.000 0.475 78 S N -1.111 114.730 115.700 0.234 0.000 2.383 78 S HA -0.231 4.238 4.470 -0.000 0.000 0.229 78 S C 1.824 176.621 174.600 0.328 0.000 1.030 78 S CA 1.325 59.707 58.200 0.303 0.000 1.002 78 S CB -0.480 62.837 63.200 0.196 0.000 0.829 78 S HN 0.359 nan 8.310 nan 0.000 0.467 79 H N 0.678 119.836 119.070 0.147 0.000 2.319 79 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 79 H C 2.022 177.488 175.328 0.229 0.000 1.092 79 H CA 1.105 57.260 56.048 0.178 0.000 1.302 79 H CB -0.786 29.062 29.762 0.143 0.000 1.373 79 H HN 0.183 nan 8.280 nan 0.000 0.497 80 L N 0.476 121.946 121.223 0.410 0.000 1.961 80 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 80 L C 2.542 179.612 176.870 0.334 0.000 1.072 80 L CA 1.957 57.004 54.840 0.345 0.000 0.749 80 L CB -1.434 40.856 42.059 0.386 0.000 0.889 80 L HN 0.267 nan 8.230 nan 0.000 0.432 81 A N -1.409 121.652 122.820 0.402 0.000 1.954 81 A HA -0.340 3.980 4.320 -0.000 0.000 0.222 81 A C 2.182 180.116 177.584 0.584 0.000 1.199 81 A CA 2.449 54.773 52.037 0.478 0.000 0.657 81 A CB -1.551 17.794 19.000 0.576 0.000 0.823 81 A HN 0.714 nan 8.150 nan 0.000 0.463 82 W N -0.125 121.288 121.300 0.188 0.000 2.453 82 W HA 0.045 4.705 4.660 -0.000 0.000 0.289 82 W C 1.998 178.529 176.519 0.020 0.000 1.215 82 W CA 0.755 58.068 57.345 -0.054 0.000 1.297 82 W CB -0.585 28.566 29.460 -0.515 0.000 1.113 82 W HN 0.331 nan 8.180 nan 0.000 0.551 83 I N 1.036 121.701 120.570 0.159 0.000 2.286 83 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 83 I C 1.569 177.734 176.117 0.080 0.000 1.115 83 I CA 1.296 62.614 61.300 0.031 0.000 1.392 83 I CB -0.468 37.556 38.000 0.040 0.000 1.065 83 I HN -0.104 nan 8.210 nan 0.000 0.418 84 N N -0.013 118.785 118.700 0.162 0.000 2.467 84 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 84 N C 0.236 175.850 175.510 0.174 0.000 1.106 84 N CA 0.434 53.577 53.050 0.155 0.000 0.892 84 N CB -0.131 38.454 38.487 0.163 0.000 0.969 84 N HN 0.201 nan 8.380 nan 0.000 0.454 85 T N 3.204 117.895 114.554 0.229 0.000 2.794 85 T HA 0.247 4.597 4.350 -0.000 0.000 0.296 85 T C -2.491 172.284 174.700 0.125 0.000 0.949 85 T CA -1.165 61.074 62.100 0.231 0.000 1.101 85 T CB 1.549 70.663 68.868 0.411 0.000 0.905 85 T HN -0.010 nan 8.240 nan 0.000 0.516 86 P HA 0.235 nan 4.420 nan 0.000 0.271 86 P C 0.773 178.105 177.300 0.053 0.000 1.216 86 P CA -0.389 62.749 63.100 0.063 0.000 0.771 86 P CB 0.691 32.428 31.700 0.062 0.000 0.864 87 R N 2.540 123.050 120.500 0.017 0.000 2.119 87 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 87 R C 2.049 178.369 176.300 0.035 0.000 1.146 87 R CA 1.574 57.675 56.100 0.001 0.000 0.962 87 R CB -0.394 29.894 30.300 -0.020 0.000 0.863 87 R HN 0.515 nan 8.270 nan 0.000 0.442 88 K N 0.970 121.393 120.400 0.039 0.000 2.097 88 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 88 K C 0.160 176.801 176.600 0.068 0.000 1.052 88 K CA 1.869 58.184 56.287 0.046 0.000 0.932 88 K CB -0.134 32.391 32.500 0.041 0.000 0.716 88 K HN 0.341 nan 8.250 nan 0.000 0.455 89 N N -0.530 118.225 118.700 0.092 0.000 2.761 89 N HA 0.126 4.866 4.740 -0.000 0.000 0.317 89 N C 0.509 176.133 175.510 0.190 0.000 1.546 89 N CA 0.584 53.708 53.050 0.124 0.000 1.015 89 N CB 1.182 39.741 38.487 0.120 0.000 1.343 89 N HN 0.405 nan 8.380 nan 0.000 0.504 90 G N -0.331 108.582 108.800 0.188 0.000 2.205 90 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 90 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 90 G C 0.563 175.668 174.900 0.341 0.000 0.980 90 G CA 0.130 45.399 45.100 0.283 0.000 0.632 90 G HN 0.686 nan 8.290 nan 0.000 0.533 91 G N -0.900 108.038 108.800 0.230 0.000 2.553 91 G HA2 0.535 4.495 3.960 -0.000 0.000 0.278 91 G HA3 0.535 4.495 3.960 -0.000 0.000 0.278 91 G C 1.159 175.830 174.900 -0.382 0.000 1.349 91 G CA -0.010 45.122 45.100 0.052 0.000 1.037 91 G HN 0.481 nan 8.290 nan 0.000 0.508 92 L N -0.143 120.706 121.223 -0.622 0.000 2.357 92 L HA 0.271 4.611 4.340 -0.000 0.000 0.211 92 L C 1.828 178.539 176.870 -0.265 0.000 1.075 92 L CA 0.788 55.276 54.840 -0.588 0.000 0.830 92 L CB -0.676 40.923 42.059 -0.767 0.000 0.996 92 L HN 0.978 nan 8.230 nan 0.000 0.467 93 G N -0.022 108.692 108.800 -0.144 0.000 2.645 93 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.246 93 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.246 93 G C -0.249 174.642 174.900 -0.014 0.000 1.322 93 G CA 0.215 45.293 45.100 -0.036 0.000 0.898 93 G HN 0.507 nan 8.290 nan 0.000 0.573 94 H N -0.542 118.502 119.070 -0.043 0.000 3.064 94 H HA 0.419 4.975 4.556 -0.000 0.000 0.329 94 H C 0.562 175.863 175.328 -0.045 0.000 1.020 94 H CA 1.261 57.289 56.048 -0.033 0.000 1.402 94 H CB 0.334 30.084 29.762 -0.020 0.000 1.379 94 H HN 0.697 nan 8.280 nan 0.000 0.594 95 M N 4.200 123.434 119.600 -0.610 0.000 2.383 95 M HA 0.277 4.757 4.480 -0.000 0.000 0.325 95 M C -0.053 175.927 176.300 -0.534 0.000 1.092 95 M CA -0.250 54.784 55.300 -0.443 0.000 0.961 95 M CB 1.576 34.027 32.600 -0.248 0.000 1.672 95 M HN 0.693 nan 8.290 nan 0.000 0.438 96 N N 3.523 122.066 118.700 -0.262 0.000 2.236 96 N HA 0.266 5.006 4.740 -0.000 0.000 0.196 96 N C -0.546 174.977 175.510 0.022 0.000 1.114 96 N CA 0.325 53.311 53.050 -0.106 0.000 0.859 96 N CB 0.156 38.650 38.487 0.011 0.000 0.982 96 N HN 0.690 nan 8.380 nan 0.000 0.493 97 I N -2.488 118.079 120.570 -0.004 0.000 2.693 97 I HA 0.693 4.863 4.170 -0.000 0.000 0.303 97 I C -0.124 175.984 176.117 -0.015 0.000 1.025 97 I CA -1.437 59.883 61.300 0.032 0.000 1.086 97 I CB 1.760 39.772 38.000 0.021 0.000 1.268 97 I HN -0.287 nan 8.210 nan 0.000 0.440 98 A N 4.679 127.506 122.820 0.012 0.000 2.477 98 A HA 0.486 4.806 4.320 -0.000 0.000 0.246 98 A C -0.530 177.010 177.584 -0.072 0.000 1.078 98 A CA -0.127 51.913 52.037 0.005 0.000 0.770 98 A CB 0.115 19.159 19.000 0.072 0.000 1.011 98 A HN 0.588 nan 8.150 nan 0.000 0.494 99 L N 3.276 124.469 121.223 -0.049 0.000 2.272 99 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 99 L C -0.339 176.580 176.870 0.082 0.000 1.045 99 L CA -0.187 54.591 54.840 -0.104 0.000 0.842 99 L CB 0.995 42.922 42.059 -0.221 0.000 1.224 99 L HN 0.694 nan 8.230 nan 0.000 0.430 100 L N 3.026 124.250 121.223 0.002 0.000 2.305 100 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 100 L C 0.415 177.363 176.870 0.131 0.000 1.085 100 L CA 0.458 55.316 54.840 0.029 0.000 0.813 100 L CB 1.460 43.432 42.059 -0.145 0.000 1.157 100 L HN 0.574 nan 8.230 nan 0.000 0.436 101 S N 2.924 118.642 115.700 0.030 0.000 2.537 101 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 101 S C -0.270 174.278 174.600 -0.086 0.000 1.272 101 S CA -0.471 57.644 58.200 -0.143 0.000 1.050 101 S CB 0.365 63.460 63.200 -0.176 0.000 0.961 101 S HN 0.710 nan 8.310 nan 0.000 0.496 102 D N 4.905 125.245 120.400 -0.101 0.000 2.795 102 D HA 0.195 4.835 4.640 -0.000 0.000 0.335 102 D C 1.088 177.354 176.300 -0.058 0.000 1.262 102 D CA -0.311 53.658 54.000 -0.053 0.000 0.885 102 D CB -0.217 40.569 40.800 -0.024 0.000 1.047 102 D HN 0.540 nan 8.370 nan 0.000 0.500 103 L N 0.447 121.635 121.223 -0.059 0.000 2.046 103 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 103 L C 1.990 178.842 176.870 -0.030 0.000 1.077 103 L CA 1.366 56.173 54.840 -0.055 0.000 0.747 103 L CB -0.173 41.861 42.059 -0.041 0.000 0.896 103 L HN 0.287 nan 8.230 nan 0.000 0.432 104 T N -0.980 113.567 114.554 -0.011 0.000 2.946 104 T HA -0.235 4.114 4.350 -0.000 0.000 0.271 104 T C 1.327 176.026 174.700 -0.001 0.000 1.104 104 T CA 1.530 63.630 62.100 0.001 0.000 1.114 104 T CB -0.099 68.779 68.868 0.018 0.000 0.867 104 T HN 0.380 nan 8.240 nan 0.000 0.513 105 K N -0.968 119.427 120.400 -0.008 0.000 3.548 105 K HA -0.265 4.055 4.320 -0.000 0.000 0.310 105 K C 1.306 177.910 176.600 0.007 0.000 1.282 105 K CA 1.146 57.428 56.287 -0.009 0.000 1.008 105 K CB -1.109 31.380 32.500 -0.018 0.000 1.265 105 K HN 0.295 nan 8.250 nan 0.000 0.430 106 Q N 0.982 120.797 119.800 0.024 0.000 2.124 106 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 106 Q C 1.564 177.608 176.000 0.075 0.000 0.977 106 Q CA 1.982 57.811 55.803 0.043 0.000 0.850 106 Q CB 0.032 28.802 28.738 0.054 0.000 0.901 106 Q HN 0.608 nan 8.270 nan 0.000 0.429 107 I N -0.595 120.037 120.570 0.102 0.000 2.193 107 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 107 I C 2.084 178.303 176.117 0.170 0.000 1.084 107 I CA 1.122 62.532 61.300 0.183 0.000 1.365 107 I CB -0.372 37.707 38.000 0.131 0.000 1.064 107 I HN 0.045 nan 8.210 nan 0.000 0.410 108 S N 0.533 116.272 115.700 0.066 0.000 2.383 108 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 108 S C 2.034 176.551 174.600 -0.138 0.000 1.030 108 S CA 1.421 59.515 58.200 -0.176 0.000 1.002 108 S CB -0.446 62.683 63.200 -0.117 0.000 0.829 108 S HN 0.364 nan 8.310 nan 0.000 0.467 109 R N 1.230 121.703 120.500 -0.046 0.000 2.062 109 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 109 R C 1.382 177.653 176.300 -0.048 0.000 1.136 109 R CA 1.786 57.861 56.100 -0.043 0.000 0.948 109 R CB -0.291 29.997 30.300 -0.021 0.000 0.845 109 R HN 0.238 nan 8.270 nan 0.000 0.430 110 D N -0.589 119.799 120.400 -0.020 0.000 2.218 110 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 110 D C 1.067 177.207 176.300 -0.266 0.000 0.976 110 D CA 1.171 55.112 54.000 -0.098 0.000 0.853 110 D CB -0.088 40.676 40.800 -0.060 0.000 0.939 110 D HN 0.360 nan 8.370 nan 0.000 0.481 111 Y N -0.089 120.070 120.300 -0.234 0.000 2.466 111 Y HA 0.267 4.817 4.550 -0.000 0.000 0.272 111 Y C 1.622 177.401 175.900 -0.202 0.000 1.169 111 Y CA 0.243 58.123 58.100 -0.368 0.000 1.285 111 Y CB 0.328 38.408 38.460 -0.632 0.000 1.078 111 Y HN -0.021 nan 8.280 nan 0.000 0.523 112 G N 0.787 109.540 108.800 -0.078 0.000 2.272 112 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 112 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 112 G C 0.486 175.365 174.900 -0.035 0.000 1.067 112 G CA 0.646 45.721 45.100 -0.042 0.000 0.902 112 G HN 0.671 nan 8.290 nan 0.000 0.500 113 V N -3.031 116.809 119.914 -0.123 0.000 3.330 113 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 113 V C 0.612 176.619 176.094 -0.145 0.000 1.481 113 V CA 0.383 62.593 62.300 -0.149 0.000 1.068 113 V CB 0.595 32.246 31.823 -0.286 0.000 0.935 113 V HN 0.866 nan 8.190 nan 0.000 0.453 114 L N 2.238 123.389 121.223 -0.121 0.000 2.295 114 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 114 L C -0.254 176.584 176.870 -0.053 0.000 1.079 114 L CA -0.386 54.401 54.840 -0.088 0.000 0.830 114 L CB 0.804 42.817 42.059 -0.077 0.000 1.200 114 L HN 0.165 nan 8.230 nan 0.000 0.438 115 L N 5.712 126.910 121.223 -0.041 0.000 2.530 115 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 115 L C 1.505 178.359 176.870 -0.025 0.000 1.141 115 L CA 0.729 55.553 54.840 -0.027 0.000 0.905 115 L CB 0.085 42.133 42.059 -0.018 0.000 1.202 115 L HN 0.678 nan 8.230 nan 0.000 0.473 116 E N 2.652 122.839 120.200 -0.022 0.000 2.285 116 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 116 E C 1.788 178.378 176.600 -0.016 0.000 0.997 116 E CA 0.878 57.266 56.400 -0.020 0.000 0.845 116 E CB 0.254 29.943 29.700 -0.018 0.000 0.782 116 E HN 0.902 nan 8.360 nan 0.000 0.491 117 G N 2.946 111.738 108.800 -0.013 0.000 2.552 117 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 117 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 117 G C -0.415 174.478 174.900 -0.011 0.000 1.240 117 G CA 0.743 45.837 45.100 -0.010 0.000 0.796 117 G HN 0.313 nan 8.290 nan 0.000 0.568 118 P HA 0.174 nan 4.420 nan 0.000 0.235 118 P C 0.948 178.236 177.300 -0.020 0.000 1.177 118 P CA 1.182 64.274 63.100 -0.014 0.000 0.785 118 P CB 0.134 31.827 31.700 -0.011 0.000 0.885 119 G N 0.796 109.583 108.800 -0.022 0.000 2.248 119 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.252 119 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.252 119 G C -0.302 174.577 174.900 -0.035 0.000 1.085 119 G CA 0.207 45.291 45.100 -0.028 0.000 0.845 119 G HN 0.622 nan 8.290 nan 0.000 0.494 120 L N -3.430 117.771 121.223 -0.036 0.000 2.479 120 L HA 0.985 5.325 4.340 -0.000 0.000 0.255 120 L C 0.091 176.936 176.870 -0.041 0.000 1.026 120 L CA -0.925 53.888 54.840 -0.044 0.000 0.842 120 L CB 1.420 43.455 42.059 -0.041 0.000 1.444 120 L HN 0.859 nan 8.230 nan 0.000 0.409 121 A N 1.493 124.288 122.820 -0.042 0.000 2.302 121 A HA 0.638 4.958 4.320 -0.000 0.000 0.285 121 A C 0.058 177.644 177.584 0.003 0.000 1.105 121 A CA -0.618 51.396 52.037 -0.039 0.000 0.816 121 A CB 0.620 19.610 19.000 -0.016 0.000 1.067 121 A HN 0.729 nan 8.150 nan 0.000 0.489 122 L N 0.670 121.889 121.223 -0.007 0.000 2.475 122 L HA 0.222 4.561 4.340 -0.000 0.000 0.250 122 L C 0.963 177.896 176.870 0.105 0.000 1.224 122 L CA -0.204 54.657 54.840 0.036 0.000 0.821 122 L CB 0.310 42.376 42.059 0.011 0.000 1.141 122 L HN 0.717 nan 8.230 nan 0.000 0.494 123 R N 0.850 121.425 120.500 0.126 0.000 3.710 123 R HA 0.173 4.512 4.340 -0.000 0.000 0.201 123 R C 0.061 176.462 176.300 0.169 0.000 1.641 123 R CA -0.290 55.927 56.100 0.195 0.000 1.390 123 R CB -0.205 30.198 30.300 0.171 0.000 1.341 123 R HN 0.673 nan 8.270 nan 0.000 0.728 124 G N 1.213 110.144 108.800 0.219 0.000 2.412 124 G HA2 0.516 4.476 3.960 -0.000 0.000 0.318 124 G HA3 0.516 4.476 3.960 -0.000 0.000 0.318 124 G C -1.124 173.923 174.900 0.246 0.000 1.146 124 G CA -0.507 44.672 45.100 0.132 0.000 0.882 124 G HN 0.353 nan 8.290 nan 0.000 0.501 125 L N 0.510 121.700 121.223 -0.055 0.000 2.431 125 L HA 0.778 5.118 4.340 -0.000 0.000 0.266 125 L C -1.621 175.085 176.870 -0.273 0.000 0.978 125 L CA -0.918 53.947 54.840 0.041 0.000 0.822 125 L CB 1.864 43.980 42.059 0.096 0.000 1.310 125 L HN 0.470 nan 8.230 nan 0.000 0.409 126 F N 4.748 124.789 119.950 0.151 0.000 2.556 126 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 126 F C -0.274 175.602 175.800 0.127 0.000 1.106 126 F CA -0.531 57.556 58.000 0.144 0.000 0.911 126 F CB 2.002 41.097 39.000 0.160 0.000 1.190 126 F HN 0.146 nan 8.300 nan 0.000 0.448 127 I N 4.865 125.629 120.570 0.323 0.000 2.328 127 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 127 I C -0.774 175.439 176.117 0.159 0.000 1.012 127 I CA -0.332 61.113 61.300 0.242 0.000 1.195 127 I CB 0.995 39.157 38.000 0.271 0.000 1.350 127 I HN 0.429 nan 8.210 nan 0.000 0.464 128 I N 5.766 126.411 120.570 0.124 0.000 2.378 128 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 128 I C -0.139 175.920 176.117 -0.097 0.000 0.992 128 I CA -0.762 60.560 61.300 0.036 0.000 1.154 128 I CB 1.443 39.483 38.000 0.067 0.000 1.315 128 I HN 0.544 nan 8.210 nan 0.000 0.448 129 D N 7.548 127.801 120.400 -0.245 0.000 2.358 129 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 129 D C -1.834 174.212 176.300 -0.422 0.000 1.163 129 D CA -2.030 51.593 54.000 -0.628 0.000 0.945 129 D CB 0.299 40.782 40.800 -0.528 0.000 1.152 129 D HN 0.172 nan 8.370 nan 0.000 0.451 130 P HA -0.225 nan 4.420 nan 0.000 0.218 130 P C 0.317 177.573 177.300 -0.074 0.000 1.150 130 P CA 1.528 64.513 63.100 -0.191 0.000 0.841 130 P CB -0.108 31.505 31.700 -0.146 0.000 0.784 131 N N -1.434 117.218 118.700 -0.081 0.000 2.521 131 N HA 0.146 4.886 4.740 -0.000 0.000 0.188 131 N C 1.093 176.653 175.510 0.083 0.000 1.146 131 N CA 0.793 53.849 53.050 0.010 0.000 0.893 131 N CB -0.328 38.167 38.487 0.013 0.000 0.975 131 N HN 0.152 nan 8.380 nan 0.000 0.451 132 G N -0.200 108.624 108.800 0.039 0.000 2.137 132 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 132 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 132 G C -0.264 174.670 174.900 0.057 0.000 1.002 132 G CA -0.047 45.118 45.100 0.108 0.000 0.702 132 G HN 0.147 nan 8.290 nan 0.000 0.515 133 V N 1.424 121.283 119.914 -0.092 0.000 2.439 133 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 133 V C 0.839 176.869 176.094 -0.107 0.000 1.039 133 V CA -0.483 61.697 62.300 -0.201 0.000 0.913 133 V CB 1.498 33.159 31.823 -0.269 0.000 0.983 133 V HN 0.698 nan 8.190 nan 0.000 0.460 134 I N 4.363 124.902 120.570 -0.053 0.000 2.452 134 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 134 I C 0.842 176.927 176.117 -0.052 0.000 1.079 134 I CA 0.580 61.896 61.300 0.026 0.000 1.387 134 I CB 0.576 38.683 38.000 0.177 0.000 1.404 134 I HN 0.473 nan 8.210 nan 0.000 0.522 135 K N 4.938 125.253 120.400 -0.142 0.000 2.367 135 K HA 0.167 4.487 4.320 -0.000 0.000 0.195 135 K C -0.199 176.302 176.600 -0.165 0.000 1.060 135 K CA 0.219 56.285 56.287 -0.368 0.000 1.022 135 K CB -0.111 31.757 32.500 -1.053 0.000 0.894 135 K HN 0.886 nan 8.250 nan 0.000 0.540 136 H N -0.127 118.896 119.070 -0.078 0.000 3.085 136 H HA 0.437 4.992 4.556 -0.000 0.000 0.356 136 H C -1.895 173.459 175.328 0.043 0.000 1.178 136 H CA -1.062 55.033 56.048 0.078 0.000 1.214 136 H CB 1.086 30.989 29.762 0.235 0.000 1.881 136 H HN -0.061 nan 8.280 nan 0.000 0.538 137 L N 1.642 122.416 121.223 -0.748 0.000 2.431 137 L HA 0.798 5.138 4.340 -0.000 0.000 0.266 137 L C -1.087 175.324 176.870 -0.766 0.000 0.978 137 L CA -0.657 53.725 54.840 -0.764 0.000 0.822 137 L CB 2.161 43.865 42.059 -0.593 0.000 1.310 137 L HN 0.481 nan 8.230 nan 0.000 0.409 138 S N 1.443 116.836 115.700 -0.511 0.000 2.503 138 S HA 0.908 5.378 4.470 -0.000 0.000 0.301 138 S C -0.652 173.818 174.600 -0.217 0.000 1.087 138 S CA -0.641 57.425 58.200 -0.223 0.000 1.042 138 S CB 2.028 65.229 63.200 0.002 0.000 1.043 138 S HN 0.519 nan 8.310 nan 0.000 0.489 139 V N 3.844 123.685 119.914 -0.122 0.000 2.569 139 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 139 V C -0.908 175.179 176.094 -0.012 0.000 1.044 139 V CA -0.994 61.269 62.300 -0.063 0.000 0.874 139 V CB 1.887 33.672 31.823 -0.063 0.000 1.002 139 V HN 0.767 nan 8.190 nan 0.000 0.424 140 N N 2.269 120.982 118.700 0.021 0.000 2.405 140 N HA 0.334 5.074 4.740 -0.000 0.000 0.299 140 N C -0.454 175.081 175.510 0.041 0.000 1.075 140 N CA -0.619 52.452 53.050 0.035 0.000 0.884 140 N CB 1.715 40.234 38.487 0.053 0.000 1.194 140 N HN 0.725 nan 8.380 nan 0.000 0.491 141 D N 0.804 121.225 120.400 0.034 0.000 2.383 141 D HA -0.050 4.590 4.640 -0.000 0.000 0.233 141 D C 1.587 177.918 176.300 0.052 0.000 1.233 141 D CA 0.054 54.076 54.000 0.036 0.000 0.881 141 D CB 0.881 41.699 40.800 0.030 0.000 1.212 141 D HN 0.372 nan 8.370 nan 0.000 0.467 142 L N 1.715 122.969 121.223 0.052 0.000 2.010 142 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 142 L C -0.576 176.341 176.870 0.079 0.000 1.077 142 L CA 1.280 56.160 54.840 0.067 0.000 0.773 142 L CB -1.505 40.586 42.059 0.053 0.000 0.892 142 L HN 0.531 nan 8.230 nan 0.000 0.436 143 P HA 0.118 nan 4.420 nan 0.000 0.249 143 P C -0.639 176.704 177.300 0.072 0.000 1.544 143 P CA 0.570 63.714 63.100 0.074 0.000 0.932 143 P CB 0.286 32.025 31.700 0.065 0.000 1.524 144 V N -0.027 119.931 119.914 0.073 0.000 2.488 144 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 144 V C 0.760 176.895 176.094 0.068 0.000 1.027 144 V CA -0.852 61.486 62.300 0.063 0.000 0.862 144 V CB 1.729 33.581 31.823 0.048 0.000 1.008 144 V HN 0.154 nan 8.190 nan 0.000 0.428 145 G N 3.711 112.547 108.800 0.060 0.000 2.491 145 G HA2 0.409 4.369 3.960 -0.000 0.000 0.242 145 G HA3 0.409 4.369 3.960 -0.000 0.000 0.242 145 G C -0.083 174.839 174.900 0.036 0.000 1.266 145 G CA -0.218 44.914 45.100 0.054 0.000 0.844 145 G HN 0.651 nan 8.290 nan 0.000 0.571 146 R N -0.102 120.419 120.500 0.035 0.000 2.577 146 R HA 0.385 4.725 4.340 -0.000 0.000 0.269 146 R C 0.628 176.904 176.300 -0.041 0.000 1.084 146 R CA -0.166 55.946 56.100 0.021 0.000 1.163 146 R CB 0.923 31.259 30.300 0.060 0.000 1.100 146 R HN 0.493 nan 8.270 nan 0.000 0.547 147 S N 1.083 116.755 115.700 -0.048 0.000 2.411 147 S HA 0.097 4.566 4.470 -0.000 0.000 0.294 147 S C 1.234 175.727 174.600 -0.177 0.000 1.115 147 S CA -0.816 57.321 58.200 -0.104 0.000 1.071 147 S CB 0.669 63.828 63.200 -0.069 0.000 0.967 147 S HN 0.436 nan 8.310 nan 0.000 0.488 148 V N 5.277 124.973 119.914 -0.363 0.000 2.332 148 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 148 V C 2.639 178.601 176.094 -0.219 0.000 1.055 148 V CA 1.653 63.603 62.300 -0.583 0.000 1.038 148 V CB -0.714 30.601 31.823 -0.846 0.000 0.651 148 V HN 0.723 nan 8.190 nan 0.000 0.450 149 E N 0.135 120.227 120.200 -0.179 0.000 2.058 149 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 149 E C 2.254 178.795 176.600 -0.098 0.000 0.997 149 E CA 1.646 57.965 56.400 -0.135 0.000 0.801 149 E CB -0.281 29.346 29.700 -0.122 0.000 0.746 149 E HN 0.687 nan 8.360 nan 0.000 0.450 150 E N 0.326 120.480 120.200 -0.077 0.000 2.058 150 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 150 E C 1.982 178.565 176.600 -0.029 0.000 0.997 150 E CA 2.078 58.445 56.400 -0.054 0.000 0.801 150 E CB -0.498 29.179 29.700 -0.039 0.000 0.746 150 E HN 0.153 nan 8.360 nan 0.000 0.450 151 T N 1.159 115.732 114.554 0.032 0.000 2.684 151 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 151 T C 1.748 176.574 174.700 0.210 0.000 1.036 151 T CA 1.430 63.615 62.100 0.143 0.000 1.148 151 T CB -0.473 68.575 68.868 0.300 0.000 0.863 151 T HN 0.184 nan 8.240 nan 0.000 0.436 152 L N 1.361 122.674 121.223 0.152 0.000 2.046 152 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 152 L C 2.508 179.302 176.870 -0.126 0.000 1.077 152 L CA 1.716 56.475 54.840 -0.135 0.000 0.747 152 L CB -0.595 41.123 42.059 -0.567 0.000 0.896 152 L HN 0.067 nan 8.230 nan 0.000 0.432 153 R N -0.613 119.821 120.500 -0.110 0.000 2.091 153 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 153 R C 2.320 178.557 176.300 -0.105 0.000 1.136 153 R CA 2.069 58.100 56.100 -0.115 0.000 0.959 153 R CB -0.424 29.811 30.300 -0.109 0.000 0.856 153 R HN 0.465 nan 8.270 nan 0.000 0.437 154 L N 0.096 121.271 121.223 -0.079 0.000 2.017 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 154 L C 2.477 179.373 176.870 0.043 0.000 1.073 154 L CA 1.074 55.856 54.840 -0.096 0.000 0.745 154 L CB -0.322 41.667 42.059 -0.118 0.000 0.894 154 L HN 0.078 nan 8.230 nan 0.000 0.432 155 V N -0.201 119.788 119.914 0.124 0.000 2.287 155 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 155 V C 2.472 178.543 176.094 -0.038 0.000 1.053 155 V CA 1.856 64.233 62.300 0.128 0.000 1.027 155 V CB -0.582 31.333 31.823 0.153 0.000 0.646 155 V HN 0.408 nan 8.190 nan 0.000 0.447 156 K N 0.181 120.537 120.400 -0.074 0.000 2.032 156 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 156 K C 2.337 178.911 176.600 -0.043 0.000 1.048 156 K CA 1.623 57.856 56.287 -0.089 0.000 0.927 156 K CB -0.525 31.912 32.500 -0.105 0.000 0.712 156 K HN 0.478 nan 8.250 nan 0.000 0.441 157 A N 0.721 123.489 122.820 -0.086 0.000 1.940 157 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 157 A C 1.913 179.439 177.584 -0.096 0.000 1.176 157 A CA 1.486 53.447 52.037 -0.127 0.000 0.631 157 A CB -0.715 18.107 19.000 -0.295 0.000 0.814 157 A HN 0.224 nan 8.150 nan 0.000 0.446 158 F N -0.182 119.798 119.950 0.049 0.000 2.325 158 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 158 F C 2.643 178.500 175.800 0.094 0.000 1.090 158 F CA 1.460 59.520 58.000 0.099 0.000 1.392 158 F CB -0.409 38.699 39.000 0.179 0.000 1.053 158 F HN 0.296 nan 8.300 nan 0.000 0.521 159 Q N -0.817 119.075 119.800 0.154 0.000 2.083 159 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 159 Q C 2.167 178.243 176.000 0.128 0.000 0.969 159 Q CA 1.587 57.449 55.803 0.098 0.000 0.838 159 Q CB -0.460 28.243 28.738 -0.059 0.000 0.900 159 Q HN 0.457 nan 8.270 nan 0.000 0.436 160 F N 0.431 120.384 119.950 0.005 0.000 2.046 160 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 160 F C 2.062 177.880 175.800 0.030 0.000 1.123 160 F CA 1.301 59.302 58.000 0.002 0.000 1.199 160 F CB -0.256 38.725 39.000 -0.032 0.000 0.972 160 F HN -0.087 nan 8.300 nan 0.000 0.474 161 V N 0.389 120.244 119.914 -0.099 0.000 3.241 161 V HA -0.204 3.915 4.120 -0.000 0.000 0.269 161 V C 1.594 177.632 176.094 -0.093 0.000 1.151 161 V CA 1.941 64.144 62.300 -0.163 0.000 1.158 161 V CB -0.756 31.079 31.823 0.021 0.000 0.764 161 V HN 0.527 nan 8.190 nan 0.000 0.508 162 E N -0.528 119.656 120.200 -0.027 0.000 2.465 162 E HA 0.486 4.835 4.350 -0.000 0.000 0.195 162 E C 0.232 176.814 176.600 -0.031 0.000 1.028 162 E CA 0.480 56.892 56.400 0.021 0.000 0.899 162 E CB 0.541 30.322 29.700 0.136 0.000 1.032 162 E HN 0.671 nan 8.360 nan 0.000 0.468 163 A N 0.000 122.735 122.820 -0.142 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 163 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486