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 2re9_1_C DATA FIRST_RESID 17 DATA SEQUENCE LRADGDKPRA HLTVVRQTPT QHFKNQFPAL HWEHELGLAF TKNRMNYTNK DATA SEQUENCE FLLIPESGDY FIYSQVTFRG MTSEcSEIRQ AGRPNKPDSI TVVITKVTDS DATA SEQUENCE YPEPTQLLMG TKSVcEVGSN WFQPIYLGAM FSLQEGDKLM VNVSDISLVD DATA SEQUENCE YTKEDKTFFG AFLL 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.863 176.870 -0.012 0.000 1.165 17 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 17 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 18 R N -0.772 119.721 120.500 -0.011 0.000 2.817 18 R HA 0.866 5.210 4.340 0.007 0.000 0.268 18 R C 0.174 176.472 176.300 -0.005 0.000 1.027 18 R CA -0.064 56.031 56.100 -0.008 0.000 0.928 18 R CB 1.683 31.976 30.300 -0.011 0.000 1.228 18 R HN -0.138 nan 8.270 nan 0.000 0.469 19 A N 0.208 123.027 122.820 -0.001 0.000 2.469 19 A HA 0.038 4.363 4.320 0.007 0.000 0.245 19 A C 0.579 178.167 177.584 0.007 0.000 1.221 19 A CA 0.205 52.244 52.037 0.004 0.000 0.946 19 A CB -0.075 18.928 19.000 0.005 0.000 1.049 19 A HN 0.815 nan 8.150 nan 0.000 0.529 20 D N -0.916 119.487 120.400 0.005 0.000 2.352 20 D HA 0.114 4.758 4.640 0.007 0.000 0.232 20 D C 1.232 177.540 176.300 0.013 0.000 1.055 20 D CA 0.826 54.832 54.000 0.009 0.000 0.891 20 D CB -0.288 40.515 40.800 0.006 0.000 0.897 20 D HN 0.185 nan 8.370 nan 0.000 0.529 21 G N 0.845 109.651 108.800 0.010 0.000 2.920 21 G HA2 -0.106 3.858 3.960 0.007 0.000 0.208 21 G HA3 -0.106 3.858 3.960 0.007 0.000 0.208 21 G C 0.716 175.635 174.900 0.030 0.000 1.159 21 G CA 0.304 45.411 45.100 0.013 0.000 0.784 21 G HN 0.386 nan 8.290 nan 0.000 0.535 22 D N 0.065 120.485 120.400 0.033 0.000 2.325 22 D HA 0.058 4.702 4.640 0.007 0.000 0.225 22 D C 0.576 176.910 176.300 0.056 0.000 1.096 22 D CA -0.152 53.874 54.000 0.043 0.000 0.844 22 D CB 0.048 40.868 40.800 0.034 0.000 0.925 22 D HN 0.101 nan 8.370 nan 0.000 0.513 23 K N 1.326 121.761 120.400 0.059 0.000 2.298 23 K HA 0.292 4.616 4.320 0.007 0.000 0.280 23 K C -2.522 174.144 176.600 0.110 0.000 1.032 23 K CA -1.780 54.547 56.287 0.066 0.000 0.958 23 K CB 0.646 33.177 32.500 0.052 0.000 0.978 23 K HN -0.037 nan 8.250 nan 0.000 0.472 24 P HA 0.013 nan 4.420 nan 0.000 0.262 24 P C -0.969 176.467 177.300 0.227 0.000 1.182 24 P CA 0.421 63.632 63.100 0.184 0.000 0.761 24 P CB 0.590 32.438 31.700 0.248 0.000 0.795 25 R N 1.916 122.540 120.500 0.206 0.000 2.680 25 R HA 0.874 5.218 4.340 0.007 0.000 0.269 25 R C -1.539 174.762 176.300 0.001 0.000 1.026 25 R CA -0.908 55.316 56.100 0.207 0.000 0.889 25 R CB 2.373 32.848 30.300 0.291 0.000 1.241 25 R HN 0.445 nan 8.270 nan 0.000 0.463 26 A N 1.058 123.765 122.820 -0.189 0.000 2.555 26 A HA 0.492 4.816 4.320 0.007 0.000 0.297 26 A C -2.096 175.154 177.584 -0.556 0.000 1.060 26 A CA -0.552 51.159 52.037 -0.543 0.000 0.710 26 A CB 1.491 20.284 19.000 -0.345 0.000 1.282 26 A HN 0.805 nan 8.150 nan 0.000 0.399 27 H N 1.760 120.304 119.070 -0.878 0.000 2.906 27 H HA 0.707 5.267 4.556 0.006 0.000 0.324 27 H C -1.432 173.705 175.328 -0.318 0.000 0.973 27 H CA -0.370 55.418 56.048 -0.432 0.000 1.321 27 H CB 0.744 30.417 29.762 -0.148 0.000 1.535 27 H HN 0.605 nan 8.280 nan 0.000 0.518 28 L N 4.102 124.921 121.223 -0.672 0.000 2.331 28 L HA 0.605 4.950 4.340 0.007 0.000 0.275 28 L C 0.098 176.819 176.870 -0.249 0.000 1.022 28 L CA -0.970 53.605 54.840 -0.440 0.000 0.812 28 L CB 2.049 43.755 42.059 -0.588 0.000 1.257 28 L HN 0.709 nan 8.230 nan 0.000 0.435 29 T N -1.420 113.209 114.554 0.125 0.000 2.908 29 T HA 0.494 4.848 4.350 0.007 0.000 0.290 29 T C -0.249 174.757 174.700 0.511 0.000 1.034 29 T CA -0.711 61.596 62.100 0.344 0.000 1.010 29 T CB 2.168 71.171 68.868 0.226 0.000 1.068 29 T HN 0.295 nan 8.240 nan 0.000 0.481 30 V N 2.158 122.321 119.914 0.415 0.000 2.999 30 V HA 0.534 4.658 4.120 0.007 0.000 0.307 30 V C 0.203 176.323 176.094 0.044 0.000 1.084 30 V CA 0.527 62.857 62.300 0.050 0.000 1.155 30 V CB 0.755 32.565 31.823 -0.022 0.000 0.975 30 V HN 1.091 nan 8.190 nan 0.000 0.490 31 V N 3.618 123.496 119.914 -0.060 0.000 3.181 31 V HA 0.697 4.821 4.120 0.007 0.000 0.308 31 V C -0.347 175.696 176.094 -0.084 0.000 1.214 31 V CA -1.530 60.761 62.300 -0.015 0.000 1.053 31 V CB 1.647 33.459 31.823 -0.019 0.000 1.069 31 V HN 0.998 nan 8.190 nan 0.000 0.441 32 R N 2.436 122.851 120.500 -0.142 0.000 2.502 32 R HA 0.217 4.561 4.340 0.007 0.000 0.292 32 R C -0.040 176.052 176.300 -0.348 0.000 0.998 32 R CA 0.668 56.501 56.100 -0.445 0.000 1.056 32 R CB -0.079 29.971 30.300 -0.416 0.000 0.939 32 R HN 0.809 nan 8.270 nan 0.000 0.411 33 Q N 2.304 121.873 119.800 -0.386 0.000 2.260 33 Q HA 0.164 4.508 4.340 0.007 0.000 0.242 33 Q C -0.373 175.498 176.000 -0.215 0.000 0.932 33 Q CA -0.202 55.461 55.803 -0.234 0.000 0.891 33 Q CB 1.600 30.219 28.738 -0.199 0.000 1.222 33 Q HN 0.721 nan 8.270 nan 0.000 0.453 34 T N 3.216 117.690 114.554 -0.133 0.000 2.729 34 T HA 0.292 4.646 4.350 0.007 0.000 0.296 34 T C -2.147 172.503 174.700 -0.082 0.000 0.928 34 T CA -1.545 60.486 62.100 -0.115 0.000 1.045 34 T CB 0.244 69.055 68.868 -0.095 0.000 0.902 34 T HN 0.272 nan 8.240 nan 0.000 0.500 35 P HA 0.124 nan 4.420 nan 0.000 0.258 35 P C -0.349 176.934 177.300 -0.028 0.000 1.187 35 P CA 0.072 63.142 63.100 -0.051 0.000 0.767 35 P CB 0.455 32.124 31.700 -0.051 0.000 0.770 36 T N 2.091 116.644 114.554 -0.001 0.000 2.932 36 T HA 0.343 4.697 4.350 0.007 0.000 0.289 36 T C -0.565 174.181 174.700 0.077 0.000 1.039 36 T CA -0.730 61.381 62.100 0.018 0.000 1.024 36 T CB 1.143 70.012 68.868 0.001 0.000 1.090 36 T HN 0.485 nan 8.240 nan 0.000 0.496 37 Q N 3.938 123.753 119.800 0.025 0.000 2.278 37 Q HA 0.530 4.874 4.340 0.007 0.000 0.257 37 Q C -0.701 175.276 176.000 -0.039 0.000 0.928 37 Q CA -0.799 54.978 55.803 -0.044 0.000 0.932 37 Q CB 0.932 29.604 28.738 -0.110 0.000 1.221 37 Q HN 0.838 nan 8.270 nan 0.000 0.434 38 H N 1.073 120.007 119.070 -0.226 0.000 3.017 38 H HA 0.436 4.995 4.556 0.005 0.000 0.346 38 H C -1.586 173.569 175.328 -0.288 0.000 1.286 38 H CA -1.084 54.812 56.048 -0.254 0.000 1.120 38 H CB 0.501 30.226 29.762 -0.061 0.000 1.860 38 H HN 0.487 nan 8.280 nan 0.000 0.542 39 F N 1.489 121.483 119.950 0.074 0.000 2.382 39 F HA 0.205 4.738 4.527 0.009 0.000 0.331 39 F C 2.248 178.097 175.800 0.081 0.000 1.121 39 F CA -0.386 57.628 58.000 0.023 0.000 1.183 39 F CB 1.061 40.094 39.000 0.056 0.000 1.207 39 F HN 0.692 nan 8.300 nan 0.000 0.555 40 K N 1.684 122.222 120.400 0.230 0.000 2.077 40 K HA -0.325 3.999 4.320 0.007 0.000 0.213 40 K C 1.304 178.098 176.600 0.323 0.000 1.051 40 K CA 2.512 58.920 56.287 0.203 0.000 0.929 40 K CB -0.305 32.282 32.500 0.145 0.000 0.715 40 K HN 0.817 nan 8.250 nan 0.000 0.451 41 N N 0.363 119.229 118.700 0.277 0.000 2.571 41 N HA -0.089 4.656 4.740 0.007 0.000 0.189 41 N C -0.361 175.303 175.510 0.257 0.000 1.154 41 N CA 0.402 53.583 53.050 0.219 0.000 0.907 41 N CB 0.093 38.633 38.487 0.088 0.000 0.977 41 N HN 0.301 nan 8.380 nan 0.000 0.449 42 Q N -0.120 119.938 119.800 0.430 0.000 2.257 42 Q HA 0.302 4.646 4.340 0.007 0.000 0.255 42 Q C -1.179 175.188 176.000 0.612 0.000 0.920 42 Q CA -0.518 55.534 55.803 0.416 0.000 0.927 42 Q CB 1.058 30.032 28.738 0.393 0.000 1.229 42 Q HN 0.139 nan 8.270 nan 0.000 0.433 43 F N 3.368 123.323 119.950 0.008 0.000 2.366 43 F HA 0.368 4.900 4.527 0.009 0.000 0.366 43 F C -2.066 173.641 175.800 -0.154 0.000 1.096 43 F CA -3.081 54.878 58.000 -0.068 0.000 1.060 43 F CB 0.920 39.906 39.000 -0.024 0.000 1.282 43 F HN 0.293 nan 8.300 nan 0.000 0.450 44 P HA 0.218 nan 4.420 nan 0.000 0.269 44 P C -0.546 176.652 177.300 -0.170 0.000 1.209 44 P CA -0.157 62.809 63.100 -0.223 0.000 0.776 44 P CB 0.769 32.247 31.700 -0.371 0.000 0.876 45 A N 3.310 126.011 122.820 -0.199 0.000 2.302 45 A HA 0.474 4.798 4.320 0.007 0.000 0.285 45 A C -0.164 177.233 177.584 -0.312 0.000 1.105 45 A CA -0.546 51.350 52.037 -0.235 0.000 0.816 45 A CB -0.056 18.749 19.000 -0.324 0.000 1.067 45 A HN 0.512 nan 8.150 nan 0.000 0.489 46 L N 1.792 122.835 121.223 -0.300 0.000 2.379 46 L HA 0.324 4.668 4.340 0.007 0.000 0.269 46 L C 0.195 176.691 176.870 -0.622 0.000 1.084 46 L CA -0.610 53.928 54.840 -0.503 0.000 0.802 46 L CB 0.777 42.404 42.059 -0.720 0.000 1.175 46 L HN 0.685 nan 8.230 nan 0.000 0.448 47 H N 0.488 119.224 119.070 -0.557 0.000 2.467 47 H HA 0.296 4.856 4.556 0.007 0.000 0.331 47 H C -1.191 173.794 175.328 -0.572 0.000 1.120 47 H CA -0.257 55.607 56.048 -0.307 0.000 1.270 47 H CB 1.378 31.040 29.762 -0.166 0.000 1.466 47 H HN 0.446 nan 8.280 nan 0.000 0.504 48 W N 0.480 121.859 121.300 0.132 0.000 2.975 48 W HA 0.244 4.911 4.660 0.011 0.000 0.342 48 W C -0.048 176.370 176.519 -0.167 0.000 1.168 48 W CA -0.738 56.529 57.345 -0.130 0.000 1.141 48 W CB 0.909 30.159 29.460 -0.351 0.000 1.445 48 W HN 0.454 nan 8.180 nan 0.000 0.560 49 E N 1.206 121.507 120.200 0.169 0.000 2.197 49 E HA 0.178 4.532 4.350 0.007 0.000 0.281 49 E C 0.392 177.042 176.600 0.083 0.000 0.995 49 E CA -0.164 56.322 56.400 0.142 0.000 0.808 49 E CB 0.552 30.324 29.700 0.120 0.000 1.093 49 E HN 0.509 nan 8.360 nan 0.000 0.394 50 H N 3.339 122.387 119.070 -0.037 0.000 3.058 50 H HA 0.299 4.859 4.556 0.006 0.000 0.266 50 H C -0.037 175.330 175.328 0.065 0.000 1.135 50 H CA 0.555 56.578 56.048 -0.041 0.000 1.174 50 H CB 0.354 30.128 29.762 0.019 0.000 1.581 50 H HN 0.683 nan 8.280 nan 0.000 0.553 51 E N 0.779 120.807 120.200 -0.286 0.000 2.608 51 E HA 0.207 4.562 4.350 0.007 0.000 0.204 51 E C -0.085 176.487 176.600 -0.046 0.000 0.884 51 E CA -0.277 56.014 56.400 -0.182 0.000 1.533 51 E CB 0.437 29.930 29.700 -0.345 0.000 1.559 51 E HN 0.074 nan 8.360 nan 0.000 0.864 52 L N 1.793 122.996 121.223 -0.033 0.000 2.375 52 L HA 0.480 4.824 4.340 0.007 0.000 0.271 52 L C 1.257 178.161 176.870 0.057 0.000 1.107 52 L CA 0.479 55.328 54.840 0.015 0.000 0.806 52 L CB 1.042 43.110 42.059 0.015 0.000 1.146 52 L HN 0.483 nan 8.230 nan 0.000 0.447 53 G N 2.071 110.904 108.800 0.055 0.000 2.565 53 G HA2 -0.340 3.624 3.960 0.007 0.000 0.295 53 G HA3 -0.340 3.624 3.960 0.007 0.000 0.295 53 G C 0.509 175.469 174.900 0.100 0.000 1.165 53 G CA 0.415 45.558 45.100 0.071 0.000 0.977 53 G HN 0.547 nan 8.290 nan 0.000 0.546 54 L N 2.103 123.412 121.223 0.144 0.000 2.558 54 L HA 0.507 4.851 4.340 0.007 0.000 0.225 54 L C 2.007 179.096 176.870 0.366 0.000 1.128 54 L CA 0.541 55.505 54.840 0.207 0.000 0.868 54 L CB -0.392 41.786 42.059 0.200 0.000 1.006 54 L HN 0.757 nan 8.230 nan 0.000 0.454 55 A N 0.986 123.972 122.820 0.275 0.000 2.351 55 A HA 0.525 4.849 4.320 0.007 0.000 0.257 55 A C -0.466 177.314 177.584 0.326 0.000 1.087 55 A CA 0.002 52.181 52.037 0.237 0.000 0.798 55 A CB 0.134 19.192 19.000 0.096 0.000 1.033 55 A HN 0.272 nan 8.150 nan 0.000 0.488 56 F N -1.177 118.819 119.950 0.077 0.000 2.769 56 F HA 0.655 5.185 4.527 0.005 0.000 0.313 56 F C -0.704 175.147 175.800 0.084 0.000 1.146 56 F CA -0.199 57.841 58.000 0.066 0.000 0.934 56 F CB 1.059 40.095 39.000 0.060 0.000 1.283 56 F HN 0.847 nan 8.300 nan 0.000 0.443 57 T N 0.142 114.799 114.554 0.170 0.000 2.952 57 T HA 0.749 5.103 4.350 0.007 0.000 0.305 57 T C -1.529 173.318 174.700 0.246 0.000 1.064 57 T CA -0.693 61.456 62.100 0.081 0.000 1.008 57 T CB 2.131 71.066 68.868 0.113 0.000 1.078 57 T HN 1.238 nan 8.240 nan 0.000 0.459 58 K N 1.531 122.071 120.400 0.233 0.000 2.499 58 K HA 0.534 4.858 4.320 0.007 0.000 0.277 58 K C -0.563 176.133 176.600 0.161 0.000 1.025 58 K CA -1.153 55.265 56.287 0.219 0.000 0.900 58 K CB 0.978 33.640 32.500 0.271 0.000 1.494 58 K HN 0.696 nan 8.250 nan 0.000 0.442 59 N N 0.990 119.767 118.700 0.129 0.000 2.714 59 N HA -0.247 4.497 4.740 0.007 0.000 0.252 59 N C -0.781 174.791 175.510 0.104 0.000 1.014 59 N CA 0.853 53.967 53.050 0.106 0.000 0.735 59 N CB -0.779 37.773 38.487 0.108 0.000 0.924 59 N HN 0.786 nan 8.380 nan 0.000 0.540 60 R N -4.280 116.278 120.500 0.096 0.000 3.653 60 R HA -0.225 4.119 4.340 0.007 0.000 0.485 60 R C 0.021 176.372 176.300 0.086 0.000 0.840 60 R CA 1.433 57.584 56.100 0.085 0.000 1.409 60 R CB -1.089 29.258 30.300 0.078 0.000 2.089 60 R HN 0.396 nan 8.270 nan 0.000 0.482 61 M N 2.564 122.223 119.600 0.099 0.000 2.251 61 M HA 0.176 4.660 4.480 0.007 0.000 0.346 61 M C -0.458 175.886 176.300 0.072 0.000 1.499 61 M CA 0.920 56.268 55.300 0.080 0.000 1.128 61 M CB 0.381 33.029 32.600 0.081 0.000 1.809 61 M HN 0.117 nan 8.290 nan 0.000 0.464 62 N N 3.502 122.237 118.700 0.058 0.000 2.314 62 N HA 0.357 5.101 4.740 0.007 0.000 0.304 62 N C -1.974 173.584 175.510 0.081 0.000 1.073 62 N CA -0.804 52.289 53.050 0.071 0.000 0.822 62 N CB 1.458 39.971 38.487 0.044 0.000 1.280 62 N HN 0.608 nan 8.380 nan 0.000 0.489 63 Y N 1.133 121.407 120.300 -0.043 0.000 2.360 63 Y HA 0.482 5.036 4.550 0.007 0.000 0.337 63 Y C -1.044 174.796 175.900 -0.100 0.000 1.039 63 Y CA -0.173 57.884 58.100 -0.072 0.000 1.109 63 Y CB 1.397 39.790 38.460 -0.110 0.000 1.201 63 Y HN 0.399 nan 8.280 nan 0.000 0.458 64 T N 6.634 120.655 114.554 -0.888 0.000 3.548 64 T HA 0.180 4.534 4.350 0.007 0.000 0.329 64 T C -0.981 173.402 174.700 -0.530 0.000 0.960 64 T CA -0.910 60.807 62.100 -0.638 0.000 1.041 64 T CB 0.326 69.057 68.868 -0.228 0.000 1.065 64 T HN 0.853 nan 8.240 nan 0.000 0.459 65 N N 3.338 121.743 118.700 -0.491 0.000 2.642 65 N HA -0.259 4.485 4.740 0.007 0.000 0.269 65 N C 0.598 175.947 175.510 -0.268 0.000 1.073 65 N CA 1.047 53.990 53.050 -0.178 0.000 0.748 65 N CB -0.387 38.077 38.487 -0.038 0.000 0.894 65 N HN 0.875 nan 8.380 nan 0.000 0.548 66 K N -2.009 118.273 120.400 -0.196 0.000 3.612 66 K HA -0.245 4.079 4.320 0.007 0.000 0.274 66 K C -0.478 176.068 176.600 -0.091 0.000 1.123 66 K CA 1.741 57.947 56.287 -0.135 0.000 1.059 66 K CB -1.034 31.090 32.500 -0.626 0.000 1.330 66 K HN 0.318 nan 8.250 nan 0.000 0.477 67 F N 0.648 120.617 119.950 0.032 0.000 2.458 67 F HA 0.514 5.047 4.527 0.009 0.000 0.330 67 F C 0.216 176.074 175.800 0.098 0.000 1.082 67 F CA -1.162 56.881 58.000 0.071 0.000 0.995 67 F CB 1.090 40.071 39.000 -0.033 0.000 1.170 67 F HN -0.146 nan 8.300 nan 0.000 0.478 68 L N 3.742 125.184 121.223 0.365 0.000 2.296 68 L HA 0.551 4.895 4.340 0.007 0.000 0.286 68 L C -1.235 175.675 176.870 0.067 0.000 1.023 68 L CA -0.750 54.190 54.840 0.167 0.000 0.812 68 L CB 1.171 43.220 42.059 -0.016 0.000 1.223 68 L HN 0.509 nan 8.230 nan 0.000 0.421 69 L N 6.271 127.504 121.223 0.017 0.000 2.264 69 L HA 0.489 4.833 4.340 0.007 0.000 0.289 69 L C -0.581 176.254 176.870 -0.058 0.000 1.044 69 L CA -0.119 54.701 54.840 -0.033 0.000 0.807 69 L CB 0.771 42.815 42.059 -0.026 0.000 1.192 69 L HN 0.380 nan 8.230 nan 0.000 0.425 70 I N 8.408 128.911 120.570 -0.111 0.000 2.396 70 I HA 0.234 4.408 4.170 0.007 0.000 0.289 70 I C -1.503 174.594 176.117 -0.034 0.000 1.056 70 I CA -1.576 59.638 61.300 -0.143 0.000 1.365 70 I CB 1.025 38.855 38.000 -0.283 0.000 1.407 70 I HN 0.559 nan 8.210 nan 0.000 0.509 71 P HA 0.115 nan 4.420 nan 0.000 0.252 71 P C 0.174 177.530 177.300 0.094 0.000 1.211 71 P CA 0.437 63.575 63.100 0.063 0.000 0.824 71 P CB 1.426 33.172 31.700 0.076 0.000 1.077 72 E N -0.100 120.198 120.200 0.164 0.000 2.275 72 E HA 0.366 4.720 4.350 0.007 0.000 0.270 72 E C -0.865 175.877 176.600 0.237 0.000 0.882 72 E CA -0.583 55.919 56.400 0.171 0.000 0.758 72 E CB 1.800 31.595 29.700 0.159 0.000 1.195 72 E HN -0.223 nan 8.360 nan 0.000 0.419 73 S N 1.507 117.300 115.700 0.154 0.000 2.549 73 S HA 0.631 5.105 4.470 0.007 0.000 0.283 73 S C 0.100 174.810 174.600 0.184 0.000 1.320 73 S CA 0.499 58.796 58.200 0.162 0.000 1.058 73 S CB 1.147 64.403 63.200 0.092 0.000 0.882 73 S HN 0.726 nan 8.310 nan 0.000 0.498 74 G N 2.160 111.107 108.800 0.246 0.000 2.324 74 G HA2 0.257 4.221 3.960 0.007 0.000 0.293 74 G HA3 0.257 4.221 3.960 0.007 0.000 0.293 74 G C -2.392 172.630 174.900 0.204 0.000 1.297 74 G CA -0.951 44.234 45.100 0.140 0.000 0.853 74 G HN 0.509 nan 8.290 nan 0.000 0.535 75 D N 0.500 120.936 120.400 0.060 0.000 2.295 75 D HA 0.520 5.164 4.640 0.007 0.000 0.248 75 D C -0.858 175.447 176.300 0.009 0.000 1.154 75 D CA 0.562 54.621 54.000 0.098 0.000 0.857 75 D CB 1.159 41.985 40.800 0.042 0.000 1.117 75 D HN 0.213 nan 8.370 nan 0.000 0.468 76 Y N 0.828 121.147 120.300 0.031 0.000 2.468 76 Y HA 0.364 4.918 4.550 0.007 0.000 0.342 76 Y C -0.216 175.649 175.900 -0.058 0.000 1.021 76 Y CA -1.225 56.865 58.100 -0.018 0.000 1.079 76 Y CB 1.426 39.881 38.460 -0.009 0.000 1.226 76 Y HN 0.228 nan 8.280 nan 0.000 0.460 77 F N 4.242 124.017 119.950 -0.291 0.000 2.410 77 F HA 0.657 5.188 4.527 0.006 0.000 0.349 77 F C -0.861 174.815 175.800 -0.208 0.000 1.117 77 F CA -0.957 56.833 58.000 -0.349 0.000 1.104 77 F CB 0.280 38.848 39.000 -0.720 0.000 1.122 77 F HN 0.290 nan 8.300 nan 0.000 0.483 78 I N 7.249 127.536 120.570 -0.471 0.000 2.569 78 I HA 0.395 4.569 4.170 0.007 0.000 0.296 78 I C -1.270 174.700 176.117 -0.245 0.000 1.028 78 I CA -1.001 60.169 61.300 -0.216 0.000 1.082 78 I CB 1.848 39.850 38.000 0.003 0.000 1.264 78 I HN 0.626 nan 8.210 nan 0.000 0.429 79 Y N 3.151 123.425 120.300 -0.043 0.000 2.638 79 Y HA 0.830 5.383 4.550 0.006 0.000 0.335 79 Y C -0.819 175.141 175.900 0.099 0.000 1.155 79 Y CA -1.232 56.853 58.100 -0.024 0.000 1.046 79 Y CB 1.713 40.304 38.460 0.219 0.000 1.303 79 Y HN 0.496 nan 8.280 nan 0.000 0.460 80 S N 1.107 116.844 115.700 0.060 0.000 2.580 80 S HA 0.404 4.878 4.470 0.007 0.000 0.281 80 S C -2.284 172.137 174.600 -0.298 0.000 1.129 80 S CA -0.660 57.515 58.200 -0.042 0.000 0.862 80 S CB 1.770 64.897 63.200 -0.122 0.000 1.090 80 S HN 1.087 nan 8.310 nan 0.000 0.451 81 Q N 2.700 122.196 119.800 -0.508 0.000 2.347 81 Q HA 0.767 5.111 4.340 0.007 0.000 0.271 81 Q C -2.036 173.793 176.000 -0.285 0.000 1.064 81 Q CA -0.722 54.848 55.803 -0.389 0.000 0.800 81 Q CB 2.102 30.560 28.738 -0.467 0.000 1.304 81 Q HN 0.573 nan 8.270 nan 0.000 0.438 82 V N 2.976 122.842 119.914 -0.080 0.000 2.482 82 V HA 0.371 4.495 4.120 0.007 0.000 0.295 82 V C -0.590 175.443 176.094 -0.102 0.000 1.026 82 V CA -0.612 61.601 62.300 -0.145 0.000 0.856 82 V CB 1.948 33.647 31.823 -0.207 0.000 1.001 82 V HN 0.873 nan 8.190 nan 0.000 0.424 83 T N 5.984 120.457 114.554 -0.136 0.000 2.771 83 T HA 0.638 4.992 4.350 0.007 0.000 0.291 83 T C -0.521 174.103 174.700 -0.126 0.000 0.954 83 T CA 0.140 62.250 62.100 0.017 0.000 1.045 83 T CB 0.306 69.200 68.868 0.043 0.000 0.917 83 T HN 0.283 nan 8.240 nan 0.000 0.484 84 F N 2.659 122.690 119.950 0.134 0.000 2.483 84 F HA 0.726 5.258 4.527 0.009 0.000 0.329 84 F C 0.789 176.600 175.800 0.018 0.000 1.064 84 F CA -1.095 56.976 58.000 0.119 0.000 0.986 84 F CB 1.517 40.688 39.000 0.284 0.000 1.218 84 F HN 0.458 nan 8.300 nan 0.000 0.484 85 R N 0.652 121.100 120.500 -0.087 0.000 2.629 85 R HA 0.875 5.219 4.340 0.007 0.000 0.266 85 R C -1.302 174.537 176.300 -0.770 0.000 1.051 85 R CA -1.217 54.588 56.100 -0.493 0.000 0.895 85 R CB 1.863 32.036 30.300 -0.212 0.000 1.246 85 R HN 0.931 nan 8.270 nan 0.000 0.459 86 G N 1.962 110.025 108.800 -1.230 0.000 2.466 86 G HA2 0.365 4.329 3.960 0.007 0.000 0.291 86 G HA3 0.365 4.329 3.960 0.007 0.000 0.291 86 G C -1.149 173.371 174.900 -0.633 0.000 1.460 86 G CA -1.131 43.526 45.100 -0.739 0.000 0.791 86 G HN 0.302 nan 8.290 nan 0.000 0.505 87 M N 1.280 120.779 119.600 -0.167 0.000 2.238 87 M HA 0.293 4.777 4.480 0.007 0.000 0.347 87 M C 0.754 177.185 176.300 0.218 0.000 1.173 87 M CA -0.106 55.192 55.300 -0.003 0.000 1.147 87 M CB 0.466 33.081 32.600 0.025 0.000 1.547 87 M HN 0.443 nan 8.290 nan 0.000 0.455 88 T N 2.716 117.436 114.554 0.277 0.000 2.829 88 T HA 0.163 4.517 4.350 0.007 0.000 0.293 88 T C 1.010 175.823 174.700 0.189 0.000 0.970 88 T CA -0.256 62.045 62.100 0.335 0.000 1.168 88 T CB 0.031 69.036 68.868 0.229 0.000 0.911 88 T HN 0.794 nan 8.240 nan 0.000 0.535 89 S N 3.115 118.915 115.700 0.167 0.000 2.618 89 S HA 0.090 4.565 4.470 0.007 0.000 0.254 89 S C 1.046 175.677 174.600 0.053 0.000 1.284 89 S CA -0.598 57.658 58.200 0.093 0.000 0.975 89 S CB 0.427 63.667 63.200 0.066 0.000 1.022 89 S HN 0.742 nan 8.310 nan 0.000 0.571 90 E N -0.831 119.389 120.200 0.032 0.000 2.437 90 E HA 0.096 4.450 4.350 0.007 0.000 0.195 90 E C 1.492 178.094 176.600 0.003 0.000 1.029 90 E CA -0.057 56.355 56.400 0.019 0.000 0.948 90 E CB -1.052 28.658 29.700 0.017 0.000 1.082 90 E HN 0.602 nan 8.360 nan 0.000 0.456 91 c N 1.845 120.440 118.600 -0.007 0.000 2.403 91 c HA -0.055 4.519 4.570 0.007 0.000 0.277 91 c C 1.322 175.398 174.090 -0.024 0.000 1.248 91 c CA 1.357 57.672 56.329 -0.025 0.000 1.762 91 c CB -0.908 41.571 42.510 -0.052 0.000 2.014 91 c HN 0.439 nan 8.230 nan 0.000 0.486 92 S N 0.854 116.542 115.700 -0.019 0.000 2.474 92 S HA 0.698 5.172 4.470 0.007 0.000 0.320 92 S C -0.572 174.025 174.600 -0.005 0.000 1.067 92 S CA -0.484 57.707 58.200 -0.016 0.000 1.127 92 S CB 0.857 64.045 63.200 -0.020 0.000 0.971 92 S HN 0.635 nan 8.310 nan 0.000 0.472 93 E N 1.797 121.994 120.200 -0.005 0.000 2.429 93 E HA 0.394 4.748 4.350 0.007 0.000 0.141 93 E C -0.854 175.745 176.600 -0.002 0.000 1.003 93 E CA -0.789 55.611 56.400 -0.000 0.000 0.817 93 E CB 0.653 30.354 29.700 0.002 0.000 2.152 93 E HN 0.610 nan 8.360 nan 0.000 0.442 94 I N 2.717 123.287 120.570 -0.000 0.000 2.310 94 I HA 0.207 4.381 4.170 0.007 0.000 0.287 94 I C 0.167 176.283 176.117 -0.002 0.000 1.073 94 I CA -0.317 60.983 61.300 -0.001 0.000 1.216 94 I CB -0.034 37.967 38.000 0.001 0.000 1.415 94 I HN 0.211 nan 8.210 nan 0.000 0.480 95 R N 4.659 125.157 120.500 -0.004 0.000 2.568 95 R HA 0.407 4.751 4.340 0.007 0.000 0.206 95 R C 0.183 176.481 176.300 -0.003 0.000 1.178 95 R CA -0.340 55.758 56.100 -0.004 0.000 1.040 95 R CB 0.008 30.305 30.300 -0.006 0.000 1.562 95 R HN 0.620 nan 8.270 nan 0.000 0.512 96 Q N -0.582 119.216 119.800 -0.004 0.000 2.394 96 Q HA 0.431 4.775 4.340 0.007 0.000 0.166 96 Q C 0.134 176.132 176.000 -0.004 0.000 1.037 96 Q CA -0.434 55.367 55.803 -0.003 0.000 1.023 96 Q CB 0.247 28.983 28.738 -0.003 0.000 2.067 96 Q HN 0.623 nan 8.270 nan 0.000 0.502 97 A N 0.136 122.955 122.820 -0.003 0.000 2.916 97 A HA 0.437 4.761 4.320 0.007 0.000 0.254 97 A C 0.650 178.232 177.584 -0.004 0.000 1.544 97 A CA 0.678 52.714 52.037 -0.003 0.000 1.224 97 A CB -1.399 17.599 19.000 -0.003 0.000 1.012 97 A HN 0.803 nan 8.150 nan 0.000 0.636 98 G N -0.467 108.330 108.800 -0.005 0.000 2.157 98 G HA2 -0.095 3.869 3.960 0.007 0.000 0.118 98 G HA3 -0.095 3.869 3.960 0.007 0.000 0.118 98 G C -0.208 174.688 174.900 -0.007 0.000 1.032 98 G CA -0.676 44.420 45.100 -0.006 0.000 0.697 98 G HN 0.429 nan 8.290 nan 0.000 0.495 99 R N 1.467 121.963 120.500 -0.007 0.000 2.402 99 R HA 0.462 4.806 4.340 0.007 0.000 0.290 99 R C -1.928 174.366 176.300 -0.009 0.000 1.321 99 R CA -1.461 54.635 56.100 -0.007 0.000 1.283 99 R CB 1.570 31.867 30.300 -0.006 0.000 1.111 99 R HN 0.318 nan 8.270 nan 0.000 0.578 100 P HA 0.170 nan 4.420 nan 0.000 0.289 100 P C -0.949 176.343 177.300 -0.014 0.000 1.299 100 P CA -0.525 62.567 63.100 -0.014 0.000 0.766 100 P CB 0.779 32.469 31.700 -0.017 0.000 1.226 101 N N -2.018 116.672 118.700 -0.017 0.000 2.328 101 N HA 0.260 5.004 4.740 0.007 0.000 0.299 101 N C -0.596 174.900 175.510 -0.023 0.000 1.179 101 N CA -0.997 52.043 53.050 -0.017 0.000 0.793 101 N CB 0.745 39.223 38.487 -0.014 0.000 1.366 101 N HN 0.033 nan 8.380 nan 0.000 0.493 102 K N 0.870 121.258 120.400 -0.021 0.000 2.485 102 K HA 0.172 4.496 4.320 0.007 0.000 0.277 102 K C -2.058 174.521 176.600 -0.036 0.000 0.990 102 K CA -0.751 55.520 56.287 -0.025 0.000 0.994 102 K CB -0.140 32.349 32.500 -0.018 0.000 0.906 102 K HN 0.660 nan 8.250 nan 0.000 0.488 103 P HA 0.231 nan 4.420 nan 0.000 0.282 103 P C -0.674 176.580 177.300 -0.077 0.000 1.259 103 P CA -0.521 62.535 63.100 -0.073 0.000 0.826 103 P CB 0.924 32.570 31.700 -0.090 0.000 1.064 104 D N -0.126 120.212 120.400 -0.102 0.000 2.398 104 D HA 0.439 5.083 4.640 0.007 0.000 0.264 104 D C 0.401 176.619 176.300 -0.137 0.000 1.263 104 D CA 0.249 54.191 54.000 -0.097 0.000 1.037 104 D CB 0.189 40.931 40.800 -0.097 0.000 1.101 104 D HN 0.538 nan 8.370 nan 0.000 0.551 105 S N -1.557 114.058 115.700 -0.141 0.000 2.595 105 S HA 0.614 5.089 4.470 0.007 0.000 0.270 105 S C -1.192 173.282 174.600 -0.209 0.000 1.145 105 S CA -1.019 57.075 58.200 -0.178 0.000 0.825 105 S CB 0.376 63.510 63.200 -0.111 0.000 1.107 105 S HN 0.499 nan 8.310 nan 0.000 0.461 106 I N -1.153 119.235 120.570 -0.303 0.000 2.730 106 I HA 0.907 5.082 4.170 0.007 0.000 0.298 106 I C -1.109 174.775 176.117 -0.389 0.000 1.089 106 I CA -0.706 60.295 61.300 -0.499 0.000 1.041 106 I CB 2.291 39.708 38.000 -0.972 0.000 1.235 106 I HN 0.671 nan 8.210 nan 0.000 0.423 107 T N 3.487 117.844 114.554 -0.329 0.000 2.956 107 T HA 0.588 4.943 4.350 0.007 0.000 0.312 107 T C -0.944 173.795 174.700 0.065 0.000 1.151 107 T CA -0.535 61.522 62.100 -0.072 0.000 1.024 107 T CB 2.401 71.339 68.868 0.116 0.000 1.140 107 T HN 0.482 nan 8.240 nan 0.000 0.473 108 V N 2.798 122.793 119.914 0.135 0.000 2.588 108 V HA 0.819 4.943 4.120 0.007 0.000 0.304 108 V C -0.530 175.634 176.094 0.117 0.000 1.042 108 V CA -0.850 61.547 62.300 0.161 0.000 0.877 108 V CB 1.788 33.710 31.823 0.166 0.000 0.996 108 V HN 0.849 nan 8.190 nan 0.000 0.425 109 V N 2.997 122.973 119.914 0.103 0.000 2.686 109 V HA 0.669 4.793 4.120 0.007 0.000 0.306 109 V C -0.727 175.342 176.094 -0.042 0.000 1.065 109 V CA -0.634 61.693 62.300 0.045 0.000 0.894 109 V CB 1.837 33.706 31.823 0.076 0.000 1.004 109 V HN 0.680 nan 8.190 nan 0.000 0.424 110 I N 4.073 124.583 120.570 -0.100 0.000 2.315 110 I HA 0.488 4.663 4.170 0.007 0.000 0.291 110 I C 0.334 176.353 176.117 -0.163 0.000 1.006 110 I CA 0.122 61.316 61.300 -0.178 0.000 1.265 110 I CB 1.705 39.593 38.000 -0.186 0.000 1.387 110 I HN 0.757 nan 8.210 nan 0.000 0.475 111 T N 5.990 120.467 114.554 -0.127 0.000 2.888 111 T HA 0.343 4.697 4.350 0.007 0.000 0.284 111 T C -0.367 174.287 174.700 -0.078 0.000 1.017 111 T CA -0.805 61.236 62.100 -0.097 0.000 1.022 111 T CB 2.063 70.911 68.868 -0.033 0.000 1.013 111 T HN 0.465 nan 8.240 nan 0.000 0.465 112 K N 2.035 122.366 120.400 -0.116 0.000 2.323 112 K HA 0.648 4.972 4.320 0.007 0.000 0.259 112 K C -1.572 174.972 176.600 -0.093 0.000 0.947 112 K CA -0.620 55.596 56.287 -0.118 0.000 0.819 112 K CB 1.116 33.503 32.500 -0.189 0.000 1.109 112 K HN 0.347 nan 8.250 nan 0.000 0.429 113 V N 3.426 123.275 119.914 -0.108 0.000 2.448 113 V HA 0.346 4.470 4.120 0.007 0.000 0.295 113 V C -0.581 175.429 176.094 -0.139 0.000 1.025 113 V CA -0.643 61.580 62.300 -0.129 0.000 0.859 113 V CB 1.899 33.590 31.823 -0.220 0.000 0.988 113 V HN 0.865 nan 8.190 nan 0.000 0.431 114 T N 2.802 117.319 114.554 -0.062 0.000 2.829 114 T HA 0.214 4.568 4.350 0.007 0.000 0.280 114 T C 0.838 175.541 174.700 0.005 0.000 0.999 114 T CA -0.338 61.756 62.100 -0.011 0.000 0.983 114 T CB 1.784 70.705 68.868 0.087 0.000 0.968 114 T HN 0.789 nan 8.240 nan 0.000 0.446 115 D N 1.891 122.273 120.400 -0.030 0.000 2.144 115 D HA -0.121 4.523 4.640 0.007 0.000 0.199 115 D C 2.009 178.283 176.300 -0.043 0.000 0.984 115 D CA 1.472 55.444 54.000 -0.047 0.000 0.834 115 D CB 0.241 41.006 40.800 -0.059 0.000 0.955 115 D HN 0.591 nan 8.370 nan 0.000 0.465 116 S N -1.290 114.396 115.700 -0.023 0.000 2.522 116 S HA -0.096 4.378 4.470 0.007 0.000 0.227 116 S C 0.348 174.724 174.600 -0.375 0.000 0.986 116 S CA 0.123 58.224 58.200 -0.165 0.000 0.929 116 S CB -0.250 62.863 63.200 -0.145 0.000 0.769 116 S HN 0.178 nan 8.310 nan 0.000 0.529 117 Y N 2.279 122.549 120.300 -0.050 0.000 2.426 117 Y HA 0.414 4.968 4.550 0.007 0.000 0.325 117 Y C -1.711 174.158 175.900 -0.053 0.000 0.989 117 Y CA -2.490 55.582 58.100 -0.046 0.000 1.284 117 Y CB 1.487 39.919 38.460 -0.046 0.000 1.104 117 Y HN -0.019 nan 8.280 nan 0.000 0.481 118 P HA -0.182 nan 4.420 nan 0.000 0.210 118 P C -0.266 177.049 177.300 0.025 0.000 1.185 118 P CA 1.301 64.408 63.100 0.012 0.000 0.924 118 P CB 0.372 32.068 31.700 -0.008 0.000 0.786 119 E N 2.126 122.345 120.200 0.033 0.000 2.606 119 E HA 0.039 4.393 4.350 0.007 0.000 0.248 119 E C -1.580 175.026 176.600 0.010 0.000 1.005 119 E CA -0.937 55.474 56.400 0.018 0.000 0.946 119 E CB -0.956 28.755 29.700 0.018 0.000 0.928 119 E HN 0.426 nan 8.360 nan 0.000 0.494 120 P HA 0.031 nan 4.420 nan 0.000 0.269 120 P C -0.474 176.795 177.300 -0.051 0.000 1.209 120 P CA -0.154 62.931 63.100 -0.025 0.000 0.776 120 P CB 0.651 32.346 31.700 -0.009 0.000 0.876 121 T N 2.760 117.266 114.554 -0.080 0.000 2.771 121 T HA 0.219 4.573 4.350 0.007 0.000 0.281 121 T C 0.085 174.706 174.700 -0.132 0.000 0.982 121 T CA -0.478 61.558 62.100 -0.106 0.000 0.978 121 T CB 0.639 69.425 68.868 -0.136 0.000 0.930 121 T HN 0.319 nan 8.240 nan 0.000 0.447 122 Q N 3.223 122.952 119.800 -0.117 0.000 2.307 122 Q HA 0.292 4.636 4.340 0.007 0.000 0.259 122 Q C 0.677 176.578 176.000 -0.165 0.000 0.998 122 Q CA -0.246 55.482 55.803 -0.125 0.000 0.923 122 Q CB 1.028 29.713 28.738 -0.088 0.000 1.196 122 Q HN 0.656 nan 8.270 nan 0.000 0.416 123 L N 1.742 122.799 121.223 -0.278 0.000 2.145 123 L HA 0.099 4.443 4.340 0.007 0.000 0.201 123 L C 0.174 176.959 176.870 -0.140 0.000 1.075 123 L CA 0.660 55.212 54.840 -0.479 0.000 0.773 123 L CB 0.174 41.526 42.059 -1.177 0.000 0.936 123 L HN 0.433 nan 8.230 nan 0.000 0.451 124 L N -0.099 121.070 121.223 -0.090 0.000 2.401 124 L HA 0.541 4.885 4.340 0.007 0.000 0.266 124 L C -0.706 176.170 176.870 0.010 0.000 0.991 124 L CA -0.184 54.677 54.840 0.034 0.000 0.818 124 L CB 1.837 43.931 42.059 0.059 0.000 1.321 124 L HN 0.010 nan 8.230 nan 0.000 0.413 125 M N 1.446 121.068 119.600 0.037 0.000 2.271 125 M HA 0.707 5.191 4.480 0.007 0.000 0.285 125 M C -0.900 175.431 176.300 0.052 0.000 1.059 125 M CA -0.365 54.960 55.300 0.042 0.000 0.940 125 M CB 2.174 34.795 32.600 0.036 0.000 1.636 125 M HN 0.671 nan 8.290 nan 0.000 0.460 126 G N 2.067 110.903 108.800 0.059 0.000 2.502 126 G HA2 0.572 4.536 3.960 0.007 0.000 0.311 126 G HA3 0.572 4.536 3.960 0.007 0.000 0.311 126 G C -1.330 173.595 174.900 0.041 0.000 1.270 126 G CA -0.279 44.856 45.100 0.059 0.000 0.948 126 G HN 0.597 nan 8.290 nan 0.000 0.487 127 T N 1.709 116.276 114.554 0.021 0.000 2.881 127 T HA 0.632 4.986 4.350 0.007 0.000 0.290 127 T C -0.646 174.031 174.700 -0.039 0.000 1.000 127 T CA -0.593 61.500 62.100 -0.012 0.000 0.978 127 T CB 0.969 69.846 68.868 0.016 0.000 0.997 127 T HN 0.421 nan 8.240 nan 0.000 0.443 128 K N 2.538 122.882 120.400 -0.094 0.000 2.427 128 K HA 0.540 4.864 4.320 0.007 0.000 0.252 128 K C -0.375 176.134 176.600 -0.152 0.000 0.931 128 K CA -0.919 55.303 56.287 -0.108 0.000 0.793 128 K CB 1.985 34.416 32.500 -0.115 0.000 1.211 128 K HN 0.718 nan 8.250 nan 0.000 0.426 129 S N 0.458 116.078 115.700 -0.132 0.000 2.565 129 S HA 0.407 4.881 4.470 0.007 0.000 0.276 129 S C 0.028 174.491 174.600 -0.229 0.000 1.326 129 S CA -0.726 57.383 58.200 -0.152 0.000 1.045 129 S CB 0.921 64.055 63.200 -0.110 0.000 0.918 129 S HN 0.257 nan 8.310 nan 0.000 0.505 130 V N 1.997 121.739 119.914 -0.288 0.000 2.483 130 V HA 0.601 4.725 4.120 0.007 0.000 0.297 130 V C -0.337 175.545 176.094 -0.354 0.000 1.027 130 V CA -0.706 61.327 62.300 -0.445 0.000 0.855 130 V CB 1.207 32.592 31.823 -0.730 0.000 0.995 130 V HN 1.186 nan 8.190 nan 0.000 0.424 131 c N 4.720 123.126 118.600 -0.322 0.000 2.996 131 c HA 0.310 4.884 4.570 0.007 0.000 0.221 131 c C 0.129 174.114 174.090 -0.175 0.000 1.122 131 c CA -0.458 55.745 56.329 -0.210 0.000 1.040 131 c CB -0.921 41.507 42.510 -0.138 0.000 1.804 131 c HN 0.968 nan 8.230 nan 0.000 0.659 132 E N 0.577 120.647 120.200 -0.216 0.000 2.374 132 E HA 0.254 4.608 4.350 0.007 0.000 0.260 132 E C 0.823 177.399 176.600 -0.039 0.000 1.101 132 E CA -0.010 56.321 56.400 -0.116 0.000 0.907 132 E CB 1.503 31.148 29.700 -0.092 0.000 1.014 132 E HN 0.527 nan 8.360 nan 0.000 0.427 133 V N -1.091 118.813 119.914 -0.017 0.000 3.271 133 V HA 0.391 4.515 4.120 0.007 0.000 0.327 133 V C 0.379 176.487 176.094 0.023 0.000 1.389 133 V CA 0.034 62.335 62.300 0.003 0.000 1.156 133 V CB 0.103 31.923 31.823 -0.006 0.000 1.103 133 V HN 0.530 nan 8.190 nan 0.000 0.453 134 G N -0.239 108.588 108.800 0.043 0.000 2.705 134 G HA2 0.393 4.357 3.960 0.007 0.000 0.299 134 G HA3 0.393 4.357 3.960 0.007 0.000 0.299 134 G C 0.697 175.645 174.900 0.079 0.000 1.315 134 G CA 0.314 45.446 45.100 0.053 0.000 1.045 134 G HN 0.207 nan 8.290 nan 0.000 0.517 135 S N -0.131 115.610 115.700 0.069 0.000 2.359 135 S HA -0.118 4.356 4.470 0.007 0.000 0.222 135 S C 1.036 175.692 174.600 0.092 0.000 1.038 135 S CA 1.921 60.162 58.200 0.069 0.000 1.051 135 S CB -0.563 62.670 63.200 0.056 0.000 0.944 135 S HN 0.854 nan 8.310 nan 0.000 0.433 136 N N -0.807 117.955 118.700 0.103 0.000 3.157 136 N HA 0.389 5.133 4.740 0.007 0.000 0.291 136 N C -1.049 174.554 175.510 0.155 0.000 1.515 136 N CA -0.618 52.486 53.050 0.090 0.000 0.807 136 N CB 0.501 38.996 38.487 0.013 0.000 1.672 136 N HN 0.649 nan 8.380 nan 0.000 0.592 137 W N -1.347 119.974 121.300 0.035 0.000 3.074 137 W HA 0.726 5.397 4.660 0.018 0.000 0.332 137 W C -2.256 174.295 176.519 0.053 0.000 1.253 137 W CA -1.152 56.127 57.345 -0.111 0.000 1.180 137 W CB 0.375 29.775 29.460 -0.100 0.000 1.445 137 W HN 0.506 nan 8.180 nan 0.000 0.573 138 F N 0.393 120.551 119.950 0.347 0.000 2.688 138 F HA 0.635 5.170 4.527 0.013 0.000 0.308 138 F C -1.176 174.825 175.800 0.336 0.000 1.117 138 F CA -1.135 57.000 58.000 0.225 0.000 0.976 138 F CB 1.394 40.402 39.000 0.013 0.000 1.291 138 F HN 0.558 nan 8.300 nan 0.000 0.439 139 Q N 1.015 121.147 119.800 0.554 0.000 2.666 139 Q HA 0.628 4.972 4.340 0.007 0.000 0.276 139 Q C -3.586 172.657 176.000 0.405 0.000 0.952 139 Q CA -1.917 54.127 55.803 0.402 0.000 0.850 139 Q CB 3.262 32.163 28.738 0.273 0.000 1.512 139 Q HN 0.450 nan 8.270 nan 0.000 0.395 140 P HA 0.555 nan 4.420 nan 0.000 0.287 140 P C -0.915 176.558 177.300 0.288 0.000 1.279 140 P CA -0.658 62.623 63.100 0.303 0.000 0.867 140 P CB 1.574 33.422 31.700 0.247 0.000 1.127 141 I N 1.923 122.672 120.570 0.299 0.000 2.439 141 I HA 0.303 4.477 4.170 0.007 0.000 0.285 141 I C -0.780 175.472 176.117 0.225 0.000 1.021 141 I CA -0.891 60.558 61.300 0.248 0.000 1.091 141 I CB 1.607 39.759 38.000 0.253 0.000 1.242 141 I HN 0.357 nan 8.210 nan 0.000 0.439 142 Y N 7.530 127.907 120.300 0.130 0.000 2.409 142 Y HA 0.771 5.324 4.550 0.006 0.000 0.339 142 Y C -1.391 174.595 175.900 0.143 0.000 1.033 142 Y CA -0.582 57.599 58.100 0.134 0.000 1.094 142 Y CB 1.322 39.882 38.460 0.166 0.000 1.210 142 Y HN 0.372 nan 8.280 nan 0.000 0.456 143 L N 5.058 125.938 121.223 -0.573 0.000 2.455 143 L HA 0.825 5.169 4.340 0.007 0.000 0.264 143 L C -0.596 176.060 176.870 -0.356 0.000 0.968 143 L CA -0.914 53.772 54.840 -0.256 0.000 0.827 143 L CB 2.592 44.586 42.059 -0.109 0.000 1.317 143 L HN 0.858 nan 8.230 nan 0.000 0.407 144 G N 1.593 110.361 108.800 -0.053 0.000 2.761 144 G HA2 0.804 4.768 3.960 0.007 0.000 0.296 144 G HA3 0.804 4.768 3.960 0.007 0.000 0.296 144 G C -1.788 173.014 174.900 -0.163 0.000 1.416 144 G CA 0.122 45.169 45.100 -0.089 0.000 1.105 144 G HN 0.867 nan 8.290 nan 0.000 0.565 145 A N 1.971 124.437 122.820 -0.590 0.000 2.566 145 A HA 0.832 5.156 4.320 0.007 0.000 0.290 145 A C -1.049 176.130 177.584 -0.676 0.000 1.071 145 A CA -0.593 51.178 52.037 -0.444 0.000 0.658 145 A CB 1.483 20.273 19.000 -0.349 0.000 1.285 145 A HN 1.558 nan 8.150 nan 0.000 0.427 146 M N 0.937 120.215 119.600 -0.536 0.000 2.238 146 M HA 0.796 5.280 4.480 0.007 0.000 0.350 146 M C -2.066 173.787 176.300 -0.746 0.000 1.138 146 M CA -0.219 54.862 55.300 -0.365 0.000 1.040 146 M CB 0.441 33.015 32.600 -0.044 0.000 1.639 146 M HN 0.556 nan 8.290 nan 0.000 0.451 147 F N 1.010 120.974 119.950 0.023 0.000 2.599 147 F HA 0.445 4.976 4.527 0.007 0.000 0.311 147 F C -0.197 175.640 175.800 0.062 0.000 1.076 147 F CA -0.811 57.201 58.000 0.019 0.000 0.937 147 F CB 2.408 41.396 39.000 -0.020 0.000 1.282 147 F HN 0.437 nan 8.300 nan 0.000 0.460 148 S N 3.071 118.911 115.700 0.233 0.000 2.465 148 S HA 0.685 5.159 4.470 0.007 0.000 0.279 148 S C -0.481 174.206 174.600 0.144 0.000 1.201 148 S CA -0.526 57.775 58.200 0.168 0.000 1.053 148 S CB 0.148 63.410 63.200 0.103 0.000 0.953 148 S HN 0.357 nan 8.310 nan 0.000 0.488 149 L N 2.780 124.099 121.223 0.159 0.000 2.323 149 L HA 0.567 4.911 4.340 0.007 0.000 0.265 149 L C -0.187 176.713 176.870 0.051 0.000 1.012 149 L CA -1.054 53.810 54.840 0.040 0.000 0.820 149 L CB 1.325 43.312 42.059 -0.121 0.000 1.334 149 L HN 0.373 nan 8.230 nan 0.000 0.427 150 Q N 0.938 120.734 119.800 -0.007 0.000 2.306 150 Q HA 0.272 4.616 4.340 0.007 0.000 0.265 150 Q C -0.779 175.217 176.000 -0.007 0.000 1.022 150 Q CA -0.668 55.143 55.803 0.014 0.000 0.853 150 Q CB 2.431 31.174 28.738 0.008 0.000 1.327 150 Q HN 0.519 nan 8.270 nan 0.000 0.449 151 E N -0.128 120.085 120.200 0.022 0.000 2.529 151 E HA 0.128 4.482 4.350 0.007 0.000 0.259 151 E C 0.534 177.125 176.600 -0.014 0.000 0.966 151 E CA 1.196 57.604 56.400 0.012 0.000 0.937 151 E CB 0.008 29.726 29.700 0.031 0.000 0.923 151 E HN 0.812 nan 8.360 nan 0.000 0.468 152 G N 3.943 112.721 108.800 -0.036 0.000 2.254 152 G HA2 -0.227 3.737 3.960 0.007 0.000 0.225 152 G HA3 -0.227 3.737 3.960 0.007 0.000 0.225 152 G C -0.102 174.745 174.900 -0.087 0.000 1.003 152 G CA 0.036 45.104 45.100 -0.052 0.000 0.622 152 G HN 0.658 nan 8.290 nan 0.000 0.507 153 D N 1.510 121.853 120.400 -0.095 0.000 2.419 153 D HA 0.502 5.147 4.640 0.007 0.000 0.236 153 D C 0.639 176.846 176.300 -0.156 0.000 1.165 153 D CA 0.661 54.585 54.000 -0.127 0.000 0.882 153 D CB 0.557 41.274 40.800 -0.137 0.000 1.201 153 D HN 0.489 nan 8.370 nan 0.000 0.443 154 K N 1.082 121.373 120.400 -0.182 0.000 2.443 154 K HA 0.491 4.815 4.320 0.007 0.000 0.252 154 K C -1.130 175.447 176.600 -0.038 0.000 0.933 154 K CA -0.898 55.281 56.287 -0.180 0.000 0.792 154 K CB 1.834 34.034 32.500 -0.499 0.000 1.185 154 K HN 0.069 nan 8.250 nan 0.000 0.425 155 L N 3.809 125.112 121.223 0.133 0.000 2.334 155 L HA 0.625 4.969 4.340 0.007 0.000 0.276 155 L C -0.393 176.731 176.870 0.423 0.000 1.014 155 L CA -0.370 54.607 54.840 0.229 0.000 0.815 155 L CB 1.515 43.711 42.059 0.228 0.000 1.268 155 L HN 0.785 nan 8.230 nan 0.000 0.428 156 M N 1.593 121.319 119.600 0.210 0.000 2.569 156 M HA 0.783 5.267 4.480 0.007 0.000 0.279 156 M C -1.797 174.347 176.300 -0.260 0.000 1.253 156 M CA -0.845 54.463 55.300 0.013 0.000 0.867 156 M CB 2.289 34.865 32.600 -0.040 0.000 1.727 156 M HN 0.064 nan 8.290 nan 0.000 0.467 157 V N 2.912 122.627 119.914 -0.331 0.000 2.384 157 V HA 0.492 4.616 4.120 0.007 0.000 0.287 157 V C -0.622 175.405 176.094 -0.112 0.000 1.020 157 V CA -0.610 61.508 62.300 -0.304 0.000 0.850 157 V CB 1.423 33.030 31.823 -0.359 0.000 0.987 157 V HN 0.886 nan 8.190 nan 0.000 0.436 158 N N 3.159 121.830 118.700 -0.049 0.000 2.405 158 N HA 0.716 5.460 4.740 0.007 0.000 0.299 158 N C -0.670 174.880 175.510 0.067 0.000 1.075 158 N CA -0.317 52.751 53.050 0.029 0.000 0.884 158 N CB 2.867 41.437 38.487 0.138 0.000 1.194 158 N HN 0.570 nan 8.380 nan 0.000 0.491 159 V N -1.533 118.364 119.914 -0.029 0.000 3.001 159 V HA 0.453 4.577 4.120 0.007 0.000 0.314 159 V C 1.269 177.070 176.094 -0.489 0.000 1.099 159 V CA -0.755 61.495 62.300 -0.082 0.000 0.989 159 V CB 1.510 33.339 31.823 0.010 0.000 1.040 159 V HN 0.752 nan 8.190 nan 0.000 0.434 160 S N -0.020 115.294 115.700 -0.644 0.000 2.383 160 S HA -0.028 4.446 4.470 0.007 0.000 0.227 160 S C 0.558 174.950 174.600 -0.347 0.000 1.026 160 S CA 1.401 58.995 58.200 -1.010 0.000 0.981 160 S CB -0.259 62.565 63.200 -0.628 0.000 0.818 160 S HN 1.001 nan 8.310 nan 0.000 0.472 161 D N -0.176 120.186 120.400 -0.063 0.000 2.478 161 D HA 0.308 4.952 4.640 0.007 0.000 0.240 161 D C 0.684 177.032 176.300 0.079 0.000 1.364 161 D CA -0.561 53.485 54.000 0.076 0.000 0.987 161 D CB 1.090 41.964 40.800 0.123 0.000 1.328 161 D HN -0.020 nan 8.370 nan 0.000 0.584 162 I N 2.029 122.604 120.570 0.008 0.000 2.264 162 I HA -0.227 3.947 4.170 0.007 0.000 0.248 162 I C 2.230 178.344 176.117 -0.004 0.000 1.111 162 I CA 1.165 62.438 61.300 -0.045 0.000 1.382 162 I CB -1.088 36.863 38.000 -0.083 0.000 1.060 162 I HN 0.388 nan 8.210 nan 0.000 0.418 163 S N 0.204 115.930 115.700 0.044 0.000 2.555 163 S HA 0.005 4.480 4.470 0.007 0.000 0.230 163 S C 1.693 176.327 174.600 0.057 0.000 0.978 163 S CA 0.452 58.679 58.200 0.046 0.000 0.934 163 S CB -0.476 62.752 63.200 0.046 0.000 0.766 163 S HN 0.478 nan 8.310 nan 0.000 0.533 164 L N 1.095 122.375 121.223 0.094 0.000 2.616 164 L HA 0.324 4.668 4.340 0.007 0.000 0.229 164 L C 0.011 176.900 176.870 0.032 0.000 1.110 164 L CA -0.198 54.722 54.840 0.133 0.000 0.884 164 L CB 0.276 42.553 42.059 0.363 0.000 1.115 164 L HN 0.158 nan 8.230 nan 0.000 0.481 165 V N 1.080 120.935 119.914 -0.097 0.000 2.508 165 V HA 0.010 4.134 4.120 0.007 0.000 0.281 165 V C 0.156 176.156 176.094 -0.157 0.000 1.041 165 V CA -0.286 61.837 62.300 -0.295 0.000 1.016 165 V CB 1.155 32.790 31.823 -0.313 0.000 0.984 165 V HN 0.083 nan 8.190 nan 0.000 0.478 166 D N 4.616 124.882 120.400 -0.224 0.000 2.338 166 D HA 0.067 4.711 4.640 0.007 0.000 0.255 166 D C 0.281 176.445 176.300 -0.227 0.000 1.237 166 D CA -0.208 53.635 54.000 -0.261 0.000 0.883 166 D CB 0.821 41.491 40.800 -0.217 0.000 1.087 166 D HN 0.648 nan 8.370 nan 0.000 0.485 167 Y N 1.179 121.402 120.300 -0.128 0.000 2.507 167 Y HA 0.280 4.818 4.550 -0.020 0.000 0.254 167 Y C 1.570 177.430 175.900 -0.067 0.000 1.171 167 Y CA -0.473 57.557 58.100 -0.116 0.000 1.238 167 Y CB -0.107 38.272 38.460 -0.135 0.000 1.148 167 Y HN 0.089 nan 8.280 nan 0.000 0.525 168 T N -0.024 114.262 114.554 -0.446 0.000 2.857 168 T HA 0.020 4.374 4.350 0.007 0.000 0.266 168 T C 0.508 175.166 174.700 -0.071 0.000 1.048 168 T CA 1.167 63.109 62.100 -0.265 0.000 1.139 168 T CB -0.022 68.647 68.868 -0.330 0.000 0.874 168 T HN 0.070 nan 8.240 nan 0.000 0.455 169 K N 1.558 121.935 120.400 -0.038 0.000 2.324 169 K HA 0.251 4.576 4.320 0.007 0.000 0.253 169 K C 0.807 177.474 176.600 0.113 0.000 0.932 169 K CA -0.372 55.936 56.287 0.034 0.000 0.799 169 K CB 1.994 34.508 32.500 0.023 0.000 1.154 169 K HN 0.378 nan 8.250 nan 0.000 0.425 170 E N 0.637 120.920 120.200 0.138 0.000 2.338 170 E HA -0.192 4.163 4.350 0.007 0.000 0.197 170 E C 0.266 177.039 176.600 0.288 0.000 1.007 170 E CA 1.420 57.944 56.400 0.208 0.000 0.849 170 E CB 0.059 29.863 29.700 0.173 0.000 0.774 170 E HN 0.519 nan 8.360 nan 0.000 0.506 171 D N 0.870 121.410 120.400 0.233 0.000 2.350 171 D HA -0.024 4.620 4.640 0.007 0.000 0.213 171 D C 1.411 177.953 176.300 0.404 0.000 1.031 171 D CA 0.231 54.390 54.000 0.265 0.000 0.861 171 D CB 0.095 40.981 40.800 0.143 0.000 0.926 171 D HN 0.160 nan 8.370 nan 0.000 0.520 172 K N -0.661 119.939 120.400 0.334 0.000 2.335 172 K HA 0.136 4.461 4.320 0.007 0.000 0.195 172 K C -0.106 176.622 176.600 0.213 0.000 1.058 172 K CA 0.513 56.961 56.287 0.268 0.000 0.988 172 K CB 0.858 33.423 32.500 0.108 0.000 0.880 172 K HN -0.039 nan 8.250 nan 0.000 0.513 173 T N 1.786 116.494 114.554 0.257 0.000 2.949 173 T HA 0.464 4.818 4.350 0.007 0.000 0.300 173 T C -1.017 173.938 174.700 0.426 0.000 0.988 173 T CA -0.701 61.480 62.100 0.134 0.000 0.993 173 T CB 0.598 69.496 68.868 0.049 0.000 0.984 173 T HN 0.063 nan 8.240 nan 0.000 0.442 174 F N 1.241 121.434 119.950 0.405 0.000 2.789 174 F HA 0.929 5.458 4.527 0.004 0.000 0.319 174 F C -1.925 173.825 175.800 -0.083 0.000 1.168 174 F CA -1.847 56.281 58.000 0.213 0.000 0.934 174 F CB 1.390 40.467 39.000 0.127 0.000 1.375 174 F HN 0.436 nan 8.300 nan 0.000 0.480 175 F N 0.530 120.173 119.950 -0.512 0.000 2.639 175 F HA 0.778 5.308 4.527 0.005 0.000 0.326 175 F C -0.909 174.428 175.800 -0.773 0.000 1.150 175 F CA -0.906 56.621 58.000 -0.788 0.000 1.057 175 F CB 1.616 39.717 39.000 -1.499 0.000 1.300 175 F HN 1.027 nan 8.300 nan 0.000 0.486 176 G N 2.330 110.406 108.800 -1.207 0.000 2.708 176 G HA2 0.979 4.943 3.960 0.007 0.000 0.289 176 G HA3 0.979 4.943 3.960 0.007 0.000 0.289 176 G C -2.229 172.082 174.900 -0.982 0.000 1.416 176 G CA -0.475 43.916 45.100 -1.182 0.000 0.829 176 G HN 1.518 nan 8.290 nan 0.000 0.480 177 A N -0.799 121.811 122.820 -0.351 0.000 2.594 177 A HA 0.828 5.152 4.320 0.007 0.000 0.296 177 A C -1.519 176.266 177.584 0.335 0.000 1.056 177 A CA -0.637 51.379 52.037 -0.035 0.000 0.693 177 A CB 0.930 19.824 19.000 -0.176 0.000 1.278 177 A HN 2.076 nan 8.150 nan 0.000 0.408 178 F N -0.107 120.019 119.950 0.294 0.000 2.619 178 F HA 0.747 5.278 4.527 0.006 0.000 0.308 178 F C -1.120 174.729 175.800 0.082 0.000 1.097 178 F CA -1.353 56.784 58.000 0.228 0.000 0.953 178 F CB 1.130 40.248 39.000 0.196 0.000 1.287 178 F HN 0.529 nan 8.300 nan 0.000 0.446 179 L N 3.821 125.006 121.223 -0.062 0.000 2.367 179 L HA 0.458 4.802 4.340 0.007 0.000 0.275 179 L C -0.521 176.282 176.870 -0.113 0.000 1.129 179 L CA -0.011 54.479 54.840 -0.584 0.000 0.839 179 L CB 0.426 42.151 42.059 -0.557 0.000 1.133 179 L HN 0.768 nan 8.230 nan 0.000 0.453 180 L N 0.000 121.140 121.223 -0.138 0.000 2.949 180 L HA 0.000 4.344 4.340 0.007 0.000 0.249 180 L CA 0.000 54.853 54.840 0.021 0.000 0.813 180 L CB 0.000 42.065 42.059 0.010 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502