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 1ev2_1_D DATA FIRST_RESID 16 DATA SEQUENCE HFKDPKRLYC KNGGFFLRIH PDGRVDGVRE KSDPHIKLQL QAEERGVVSI DATA SEQUENCE KGVSANRYLA MKEDGRLLAS KSVTDECFFF ERLESNNYNT YRSRKYTSWY DATA SEQUENCE VALKRTGQYK LGSKTGPGQK AILFLPMSAK 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.330 175.328 0.004 0.000 0.993 16 H CA 0.000 56.052 56.048 0.006 0.000 1.023 16 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 17 F N 1.222 121.192 119.950 0.033 0.000 2.269 17 F HA -0.000 4.527 4.527 0.000 0.000 0.301 17 F C 1.769 177.593 175.800 0.040 0.000 1.082 17 F CA 1.616 59.641 58.000 0.042 0.000 1.360 17 F CB -0.035 38.994 39.000 0.048 0.000 1.041 17 F HN 0.488 nan 8.300 nan 0.000 0.512 18 K N 0.274 120.295 120.400 -0.632 0.000 2.365 18 K HA -0.040 4.280 4.320 0.000 0.000 0.199 18 K C -0.086 176.417 176.600 -0.162 0.000 1.045 18 K CA 0.569 56.620 56.287 -0.393 0.000 0.962 18 K CB -0.381 31.808 32.500 -0.518 0.000 0.759 18 K HN 0.286 nan 8.250 nan 0.000 0.469 19 D N 1.945 122.269 120.400 -0.127 0.000 2.341 19 D HA 0.095 4.735 4.640 0.000 0.000 0.245 19 D C -2.183 174.100 176.300 -0.027 0.000 1.106 19 D CA -1.765 52.195 54.000 -0.067 0.000 0.905 19 D CB 0.637 41.405 40.800 -0.054 0.000 1.202 19 D HN 0.006 nan 8.370 nan 0.000 0.426 20 P HA 0.157 nan 4.420 nan 0.000 0.271 20 P C -0.646 176.647 177.300 -0.012 0.000 1.233 20 P CA -0.220 62.867 63.100 -0.022 0.000 0.789 20 P CB 1.127 32.804 31.700 -0.038 0.000 0.951 21 K N 0.262 120.658 120.400 -0.007 0.000 2.522 21 K HA 0.476 4.796 4.320 0.000 0.000 0.275 21 K C -0.304 176.299 176.600 0.004 0.000 1.006 21 K CA -0.800 55.493 56.287 0.011 0.000 0.890 21 K CB 2.294 34.825 32.500 0.051 0.000 1.475 21 K HN 0.307 nan 8.250 nan 0.000 0.441 22 R N 1.046 121.562 120.500 0.026 0.000 2.532 22 R HA 0.485 4.825 4.340 0.000 0.000 0.295 22 R C -0.749 175.685 176.300 0.223 0.000 0.968 22 R CA -0.808 55.321 56.100 0.047 0.000 0.916 22 R CB 0.909 31.126 30.300 -0.139 0.000 1.124 22 R HN 0.333 nan 8.270 nan 0.000 0.463 23 L N 3.703 125.104 121.223 0.296 0.000 2.277 23 L HA 0.315 4.655 4.340 0.000 0.000 0.284 23 L C -0.835 176.432 176.870 0.662 0.000 1.028 23 L CA -0.844 54.234 54.840 0.396 0.000 0.835 23 L CB 0.603 42.736 42.059 0.123 0.000 1.215 23 L HN 0.542 nan 8.230 nan 0.000 0.425 24 Y N 3.944 124.560 120.300 0.527 0.000 2.336 24 Y HA 0.263 4.813 4.550 0.000 0.000 0.335 24 Y C -0.088 175.936 175.900 0.206 0.000 1.046 24 Y CA -0.530 57.761 58.100 0.317 0.000 1.198 24 Y CB 1.146 39.726 38.460 0.199 0.000 1.182 24 Y HN 0.588 nan 8.280 nan 0.000 0.502 25 C N 8.702 127.700 119.300 -0.503 0.000 2.285 25 C HA 0.248 4.708 4.460 0.000 0.000 0.335 25 C C 1.678 176.161 174.990 -0.845 0.000 1.267 25 C CA -0.681 57.881 59.018 -0.760 0.000 1.762 25 C CB -0.554 26.801 27.740 -0.641 0.000 2.365 25 C HN 1.169 nan 8.230 nan 0.000 0.527 26 K N 4.016 124.111 120.400 -0.509 0.000 2.152 26 K HA -0.156 4.164 4.320 0.000 0.000 0.206 26 K C 0.926 177.325 176.600 -0.337 0.000 1.048 26 K CA 1.144 57.244 56.287 -0.310 0.000 0.933 26 K CB -0.175 32.066 32.500 -0.431 0.000 0.721 26 K HN 0.820 nan 8.250 nan 0.000 0.447 27 N N -0.330 118.162 118.700 -0.348 0.000 2.400 27 N HA -0.015 4.725 4.740 0.000 0.000 0.267 27 N C 0.229 175.639 175.510 -0.167 0.000 1.208 27 N CA 0.450 53.372 53.050 -0.213 0.000 0.951 27 N CB 0.369 38.759 38.487 -0.162 0.000 1.227 27 N HN 0.457 nan 8.380 nan 0.000 0.488 28 G N 2.631 111.295 108.800 -0.227 0.000 2.284 28 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 28 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 28 G C 0.694 175.132 174.900 -0.770 0.000 0.997 28 G CA 0.148 44.998 45.100 -0.417 0.000 0.621 28 G HN 1.240 nan 8.290 nan 0.000 0.534 29 G N -1.074 107.301 108.800 -0.708 0.000 2.248 29 G HA2 -0.056 3.904 3.960 0.000 0.000 0.263 29 G HA3 -0.056 3.904 3.960 0.000 0.000 0.263 29 G C 0.095 174.451 174.900 -0.907 0.000 1.082 29 G CA 0.389 44.969 45.100 -0.866 0.000 0.863 29 G HN 1.288 nan 8.290 nan 0.000 0.495 30 F N -0.871 118.735 119.950 -0.575 0.000 2.425 30 F HA 0.757 5.284 4.527 0.000 0.000 0.331 30 F C 0.579 176.175 175.800 -0.341 0.000 1.085 30 F CA -1.243 56.541 58.000 -0.360 0.000 1.028 30 F CB 0.986 39.889 39.000 -0.161 0.000 1.177 30 F HN -0.010 nan 8.300 nan 0.000 0.487 31 F N 2.617 122.706 119.950 0.231 0.000 2.404 31 F HA 0.340 4.867 4.527 0.000 0.000 0.345 31 F C 0.039 175.957 175.800 0.196 0.000 1.110 31 F CA -0.900 57.228 58.000 0.213 0.000 1.130 31 F CB 0.900 40.012 39.000 0.186 0.000 1.129 31 F HN 0.161 nan 8.300 nan 0.000 0.500 32 L N 4.972 126.431 121.223 0.394 0.000 2.559 32 L HA 0.143 4.483 4.340 0.000 0.000 0.274 32 L C 0.072 177.044 176.870 0.170 0.000 1.205 32 L CA 0.496 55.478 54.840 0.237 0.000 0.907 32 L CB -0.056 42.076 42.059 0.121 0.000 1.153 32 L HN 0.684 nan 8.230 nan 0.000 0.490 33 R N 5.399 125.976 120.500 0.127 0.000 2.599 33 R HA 0.628 4.968 4.340 0.000 0.000 0.295 33 R C -1.353 174.982 176.300 0.057 0.000 0.963 33 R CA -0.635 55.529 56.100 0.107 0.000 0.883 33 R CB 0.999 31.375 30.300 0.126 0.000 1.171 33 R HN 0.743 nan 8.270 nan 0.000 0.450 34 I N 3.961 124.560 120.570 0.049 0.000 2.390 34 I HA 0.291 4.461 4.170 0.000 0.000 0.283 34 I C 0.626 176.714 176.117 -0.048 0.000 1.016 34 I CA -0.567 60.733 61.300 0.000 0.000 1.151 34 I CB 1.195 39.184 38.000 -0.018 0.000 1.293 34 I HN 0.830 nan 8.210 nan 0.000 0.458 35 H N 6.311 125.310 119.070 -0.117 0.000 2.690 35 H HA 0.221 4.777 4.556 0.000 0.000 0.365 35 H C -2.125 173.053 175.328 -0.249 0.000 1.142 35 H CA -2.010 53.866 56.048 -0.287 0.000 1.417 35 H CB -0.151 29.499 29.762 -0.188 0.000 1.446 35 H HN 0.449 nan 8.280 nan 0.000 0.599 36 P HA -0.176 nan 4.420 nan 0.000 0.217 36 P C 0.978 178.226 177.300 -0.087 0.000 1.148 36 P CA 1.763 64.768 63.100 -0.158 0.000 0.828 36 P CB 0.259 31.878 31.700 -0.135 0.000 0.783 37 D N -2.367 117.979 120.400 -0.089 0.000 2.340 37 D HA 0.056 4.696 4.640 0.000 0.000 0.220 37 D C 1.274 177.554 176.300 -0.033 0.000 1.039 37 D CA 0.752 54.724 54.000 -0.048 0.000 0.866 37 D CB -0.475 40.300 40.800 -0.042 0.000 0.913 37 D HN 0.237 nan 8.370 nan 0.000 0.523 38 G N 0.997 109.772 108.800 -0.042 0.000 2.175 38 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 38 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 38 G C 0.292 175.186 174.900 -0.009 0.000 0.982 38 G CA -0.281 44.806 45.100 -0.020 0.000 0.641 38 G HN 0.378 nan 8.290 nan 0.000 0.527 39 R N -0.362 120.130 120.500 -0.013 0.000 2.490 39 R HA 0.568 4.908 4.340 0.000 0.000 0.278 39 R C -0.254 176.063 176.300 0.028 0.000 1.069 39 R CA -0.245 55.867 56.100 0.020 0.000 1.080 39 R CB 1.406 31.714 30.300 0.013 0.000 1.030 39 R HN 0.081 nan 8.270 nan 0.000 0.491 40 V N 3.614 123.582 119.914 0.089 0.000 2.487 40 V HA 0.300 4.420 4.120 0.000 0.000 0.298 40 V C -0.487 175.709 176.094 0.170 0.000 1.028 40 V CA -0.515 61.843 62.300 0.096 0.000 0.860 40 V CB 1.579 33.431 31.823 0.047 0.000 0.991 40 V HN 0.974 nan 8.190 nan 0.000 0.427 41 D N 3.074 123.526 120.400 0.087 0.000 2.946 41 D HA 0.638 5.278 4.640 0.000 0.000 0.337 41 D C -0.249 176.057 176.300 0.010 0.000 1.332 41 D CA -0.305 53.712 54.000 0.028 0.000 0.935 41 D CB 1.590 42.365 40.800 -0.042 0.000 1.440 41 D HN 0.702 nan 8.370 nan 0.000 0.540 42 G N -1.315 107.424 108.800 -0.101 0.000 2.519 42 G HA2 0.628 4.588 3.960 0.000 0.000 0.307 42 G HA3 0.628 4.588 3.960 0.000 0.000 0.307 42 G C -1.455 173.458 174.900 0.022 0.000 1.266 42 G CA -0.794 44.281 45.100 -0.042 0.000 0.970 42 G HN 0.648 nan 8.290 nan 0.000 0.481 43 V N 1.005 121.084 119.914 0.275 0.000 3.087 43 V HA 0.523 4.643 4.120 0.000 0.000 0.306 43 V C 0.426 176.760 176.094 0.398 0.000 1.187 43 V CA -0.843 61.660 62.300 0.338 0.000 0.999 43 V CB 2.225 34.185 31.823 0.228 0.000 1.049 43 V HN 0.838 nan 8.190 nan 0.000 0.431 44 R N 1.838 122.518 120.500 0.301 0.000 2.210 44 R HA 0.213 4.553 4.340 0.000 0.000 0.203 44 R C 0.732 177.205 176.300 0.288 0.000 1.010 44 R CA 0.824 57.023 56.100 0.163 0.000 1.008 44 R CB 0.039 30.353 30.300 0.023 0.000 0.923 44 R HN 0.880 nan 8.270 nan 0.000 0.469 45 E N 1.931 122.288 120.200 0.261 0.000 2.161 45 E HA 0.114 4.464 4.350 0.000 0.000 0.263 45 E C 0.946 177.687 176.600 0.235 0.000 1.185 45 E CA 0.601 57.129 56.400 0.214 0.000 0.938 45 E CB -0.014 29.768 29.700 0.137 0.000 1.023 45 E HN 0.446 nan 8.360 nan 0.000 0.433 46 K N 0.785 121.330 120.400 0.242 0.000 2.442 46 K HA -0.112 4.208 4.320 0.000 0.000 0.199 46 K C 2.176 178.734 176.600 -0.070 0.000 1.044 46 K CA 1.810 58.113 56.287 0.027 0.000 0.941 46 K CB -0.597 31.953 32.500 0.084 0.000 0.759 46 K HN 0.966 nan 8.250 nan 0.000 0.472 47 S N -0.478 115.223 115.700 0.001 0.000 2.528 47 S HA 0.174 4.644 4.470 0.000 0.000 0.219 47 S C 1.055 175.635 174.600 -0.033 0.000 0.985 47 S CA 0.465 58.651 58.200 -0.023 0.000 0.914 47 S CB -0.829 62.371 63.200 0.001 0.000 0.776 47 S HN 0.765 nan 8.310 nan 0.000 0.526 48 D N 3.842 124.240 120.400 -0.004 0.000 2.531 48 D HA 0.236 4.876 4.640 0.000 0.000 0.239 48 D C -0.942 175.312 176.300 -0.077 0.000 1.144 48 D CA -0.885 53.114 54.000 -0.001 0.000 0.869 48 D CB -0.317 40.527 40.800 0.073 0.000 1.160 48 D HN 0.340 nan 8.370 nan 0.000 0.484 49 P HA -0.103 nan 4.420 nan 0.000 0.233 49 P C 0.308 177.369 177.300 -0.398 0.000 1.167 49 P CA 0.775 63.696 63.100 -0.298 0.000 0.770 49 P CB 0.254 31.725 31.700 -0.381 0.000 0.837 50 H N -0.109 118.951 119.070 -0.015 0.000 2.505 50 H HA 0.239 4.795 4.556 0.000 0.000 0.289 50 H C 1.594 176.915 175.328 -0.011 0.000 1.052 50 H CA 0.147 56.187 56.048 -0.015 0.000 1.156 50 H CB 0.094 29.854 29.762 -0.003 0.000 1.507 50 H HN 0.346 nan 8.280 nan 0.000 0.548 51 I N -2.173 118.417 120.570 0.032 0.000 4.018 51 I HA 0.227 4.397 4.170 0.000 0.000 0.337 51 I C 0.674 176.770 176.117 -0.036 0.000 1.327 51 I CA -0.301 61.013 61.300 0.023 0.000 1.100 51 I CB 0.317 38.318 38.000 0.003 0.000 1.025 51 I HN -0.188 nan 8.210 nan 0.000 0.396 52 K N 3.441 123.805 120.400 -0.060 0.000 2.338 52 K HA 0.469 4.789 4.320 0.000 0.000 0.290 52 K C -0.887 175.680 176.600 -0.054 0.000 1.069 52 K CA -0.231 56.014 56.287 -0.070 0.000 0.941 52 K CB 0.537 32.987 32.500 -0.085 0.000 1.023 52 K HN 0.381 nan 8.250 nan 0.000 0.477 53 L N 2.810 124.004 121.223 -0.049 0.000 2.319 53 L HA 0.437 4.777 4.340 0.000 0.000 0.267 53 L C -0.607 176.233 176.870 -0.049 0.000 1.011 53 L CA -1.278 53.527 54.840 -0.058 0.000 0.818 53 L CB 1.804 43.822 42.059 -0.069 0.000 1.316 53 L HN 0.547 nan 8.230 nan 0.000 0.432 54 Q N 1.928 121.695 119.800 -0.056 0.000 2.320 54 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 54 Q C -1.579 174.423 176.000 0.003 0.000 1.023 54 Q CA -0.264 55.524 55.803 -0.026 0.000 0.744 54 Q CB 1.335 30.052 28.738 -0.034 0.000 1.246 54 Q HN 0.417 nan 8.270 nan 0.000 0.462 55 L N 2.990 124.236 121.223 0.038 0.000 2.375 55 L HA 0.588 4.928 4.340 0.000 0.000 0.271 55 L C -0.380 176.568 176.870 0.129 0.000 1.107 55 L CA -0.365 54.523 54.840 0.080 0.000 0.806 55 L CB 1.455 43.576 42.059 0.103 0.000 1.146 55 L HN 0.768 nan 8.230 nan 0.000 0.447 56 Q N 1.878 121.776 119.800 0.162 0.000 2.281 56 Q HA 0.560 4.900 4.340 0.000 0.000 0.263 56 Q C -1.197 174.920 176.000 0.195 0.000 0.989 56 Q CA -0.387 55.525 55.803 0.181 0.000 0.852 56 Q CB 1.966 30.810 28.738 0.177 0.000 1.337 56 Q HN 0.724 nan 8.270 nan 0.000 0.418 57 A N 2.764 125.688 122.820 0.173 0.000 2.401 57 A HA 0.428 4.748 4.320 0.000 0.000 0.259 57 A C 0.414 178.067 177.584 0.115 0.000 1.103 57 A CA -0.053 52.070 52.037 0.143 0.000 0.789 57 A CB 0.702 19.763 19.000 0.100 0.000 1.035 57 A HN 0.882 nan 8.150 nan 0.000 0.491 58 E N 0.786 121.037 120.200 0.085 0.000 2.290 58 E HA 0.105 4.455 4.350 0.000 0.000 0.197 58 E C 0.464 177.019 176.600 -0.074 0.000 0.948 58 E CA 1.252 57.642 56.400 -0.017 0.000 0.895 58 E CB 0.239 29.830 29.700 -0.182 0.000 0.865 58 E HN 0.861 nan 8.360 nan 0.000 0.486 59 E N -1.588 118.582 120.200 -0.049 0.000 2.439 59 E HA 0.238 4.588 4.350 0.000 0.000 0.279 59 E C -0.954 175.650 176.600 0.007 0.000 1.077 59 E CA -1.025 55.351 56.400 -0.041 0.000 0.849 59 E CB 0.448 30.098 29.700 -0.082 0.000 1.408 59 E HN -0.058 nan 8.360 nan 0.000 0.457 60 R N 0.207 120.717 120.500 0.015 0.000 2.485 60 R HA 0.123 4.463 4.340 0.000 0.000 0.304 60 R C 0.927 177.278 176.300 0.086 0.000 0.934 60 R CA 1.986 58.109 56.100 0.038 0.000 1.102 60 R CB -0.641 29.675 30.300 0.028 0.000 0.906 60 R HN 0.916 nan 8.270 nan 0.000 0.407 61 G N 2.462 111.321 108.800 0.098 0.000 2.168 61 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 61 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 61 G C -0.225 174.805 174.900 0.217 0.000 0.977 61 G CA 0.302 45.498 45.100 0.160 0.000 0.659 61 G HN 0.526 nan 8.290 nan 0.000 0.533 62 V N 0.757 120.753 119.914 0.136 0.000 2.487 62 V HA 0.757 4.877 4.120 0.000 0.000 0.298 62 V C 0.493 176.681 176.094 0.157 0.000 1.028 62 V CA -0.260 62.087 62.300 0.079 0.000 0.860 62 V CB 1.754 33.516 31.823 -0.101 0.000 0.991 62 V HN 1.113 nan 8.190 nan 0.000 0.427 63 V N 2.008 122.075 119.914 0.256 0.000 3.074 63 V HA 0.978 5.099 4.120 0.000 0.000 0.314 63 V C -0.210 176.094 176.094 0.349 0.000 1.117 63 V CA -0.637 61.842 62.300 0.299 0.000 1.014 63 V CB 2.316 34.313 31.823 0.289 0.000 1.057 63 V HN 0.919 nan 8.190 nan 0.000 0.438 64 S N 1.954 117.818 115.700 0.274 0.000 2.501 64 S HA 0.826 5.296 4.470 0.000 0.000 0.301 64 S C -0.715 173.979 174.600 0.158 0.000 1.096 64 S CA -0.719 57.574 58.200 0.155 0.000 1.063 64 S CB 1.344 64.585 63.200 0.068 0.000 1.042 64 S HN 0.829 nan 8.310 nan 0.000 0.494 65 I N 2.062 122.704 120.570 0.120 0.000 2.382 65 I HA 0.448 4.618 4.170 0.000 0.000 0.286 65 I C -0.241 175.856 176.117 -0.032 0.000 1.002 65 I CA -0.504 60.790 61.300 -0.011 0.000 1.135 65 I CB 1.735 39.628 38.000 -0.178 0.000 1.288 65 I HN 0.669 nan 8.210 nan 0.000 0.448 66 K N 5.045 125.378 120.400 -0.111 0.000 2.323 66 K HA 0.575 4.896 4.320 0.000 0.000 0.259 66 K C -0.009 176.461 176.600 -0.215 0.000 0.947 66 K CA -0.539 55.566 56.287 -0.303 0.000 0.819 66 K CB 1.794 33.955 32.500 -0.564 0.000 1.109 66 K HN 0.754 nan 8.250 nan 0.000 0.429 67 G N 2.864 111.547 108.800 -0.195 0.000 2.360 67 G HA2 0.138 4.098 3.960 0.000 0.000 0.279 67 G HA3 0.138 4.098 3.960 0.000 0.000 0.279 67 G C 0.927 175.763 174.900 -0.108 0.000 1.189 67 G CA -0.622 44.415 45.100 -0.105 0.000 0.941 67 G HN 0.502 nan 8.290 nan 0.000 0.445 68 V N 3.333 123.199 119.914 -0.081 0.000 2.255 68 V HA -0.224 3.896 4.120 0.000 0.000 0.247 68 V C 3.339 179.406 176.094 -0.044 0.000 1.051 68 V CA 2.896 65.151 62.300 -0.075 0.000 1.018 68 V CB -1.072 30.711 31.823 -0.066 0.000 0.641 68 V HN 0.845 nan 8.190 nan 0.000 0.445 69 S N 0.377 116.071 115.700 -0.009 0.000 2.343 69 S HA -0.112 4.358 4.470 0.000 0.000 0.219 69 S C 2.130 176.786 174.600 0.093 0.000 1.033 69 S CA 1.998 60.220 58.200 0.036 0.000 1.014 69 S CB -0.704 62.492 63.200 -0.006 0.000 0.915 69 S HN 0.574 nan 8.310 nan 0.000 0.435 70 A N 0.774 123.668 122.820 0.123 0.000 2.070 70 A HA 0.060 4.380 4.320 0.000 0.000 0.220 70 A C 1.189 178.760 177.584 -0.021 0.000 1.159 70 A CA 1.524 53.581 52.037 0.034 0.000 0.656 70 A CB -0.743 18.249 19.000 -0.014 0.000 0.800 70 A HN 0.918 nan 8.150 nan 0.000 0.453 71 N N -1.686 116.981 118.700 -0.056 0.000 2.735 71 N HA -0.173 4.567 4.740 0.000 0.000 0.248 71 N C -0.285 175.145 175.510 -0.134 0.000 1.083 71 N CA 1.209 54.200 53.050 -0.100 0.000 0.703 71 N CB -1.085 37.377 38.487 -0.042 0.000 1.005 71 N HN 0.715 nan 8.380 nan 0.000 0.550 72 R N -0.410 119.981 120.500 -0.182 0.000 2.888 72 R HA 0.488 4.828 4.340 0.000 0.000 0.266 72 R C -1.054 175.077 176.300 -0.282 0.000 1.020 72 R CA -0.683 55.334 56.100 -0.138 0.000 0.963 72 R CB 0.987 31.263 30.300 -0.039 0.000 1.197 72 R HN 0.087 nan 8.270 nan 0.000 0.481 73 Y N 0.937 121.214 120.300 -0.038 0.000 2.341 73 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 73 Y C 0.090 175.966 175.900 -0.040 0.000 1.014 73 Y CA -0.905 57.162 58.100 -0.055 0.000 1.111 73 Y CB 1.141 39.542 38.460 -0.099 0.000 1.194 73 Y HN 0.337 nan 8.280 nan 0.000 0.462 74 L N 3.328 124.612 121.223 0.102 0.000 2.485 74 L HA 0.490 4.830 4.340 0.000 0.000 0.275 74 L C -0.159 176.836 176.870 0.209 0.000 1.207 74 L CA 0.454 55.347 54.840 0.089 0.000 0.855 74 L CB -0.138 41.915 42.059 -0.010 0.000 1.114 74 L HN 0.766 nan 8.230 nan 0.000 0.485 75 A N 6.234 129.167 122.820 0.188 0.000 2.594 75 A HA 0.670 4.990 4.320 0.000 0.000 0.295 75 A C -1.187 176.527 177.584 0.217 0.000 1.071 75 A CA -0.663 51.493 52.037 0.199 0.000 0.685 75 A CB 1.318 20.355 19.000 0.062 0.000 1.285 75 A HN 0.761 nan 8.150 nan 0.000 0.405 76 M N 2.338 122.090 119.600 0.253 0.000 2.181 76 M HA 0.400 4.880 4.480 0.000 0.000 0.323 76 M C -0.662 175.778 176.300 0.234 0.000 1.004 76 M CA -0.618 54.831 55.300 0.247 0.000 0.941 76 M CB 1.157 34.012 32.600 0.425 0.000 1.579 76 M HN 0.666 nan 8.290 nan 0.000 0.427 77 K N 2.350 122.808 120.400 0.097 0.000 2.117 77 K HA 0.244 4.564 4.320 0.000 0.000 0.240 77 K C 1.157 177.666 176.600 -0.152 0.000 1.031 77 K CA 0.576 56.893 56.287 0.051 0.000 0.909 77 K CB 0.565 33.069 32.500 0.007 0.000 1.097 77 K HN 0.847 nan 8.250 nan 0.000 0.492 78 E N 1.211 121.296 120.200 -0.191 0.000 2.160 78 E HA -0.197 4.153 4.350 0.000 0.000 0.195 78 E C 1.022 177.549 176.600 -0.122 0.000 0.991 78 E CA 2.041 58.203 56.400 -0.397 0.000 0.810 78 E CB -0.719 28.945 29.700 -0.060 0.000 0.742 78 E HN 0.674 nan 8.360 nan 0.000 0.466 79 D N -2.132 118.221 120.400 -0.079 0.000 2.340 79 D HA 0.256 4.896 4.640 0.000 0.000 0.220 79 D C 1.381 177.526 176.300 -0.259 0.000 1.039 79 D CA 0.797 54.739 54.000 -0.096 0.000 0.866 79 D CB -0.045 40.717 40.800 -0.062 0.000 0.913 79 D HN 0.840 nan 8.370 nan 0.000 0.523 80 G N -0.956 107.694 108.800 -0.251 0.000 2.141 80 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 80 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 80 G C 0.567 175.342 174.900 -0.209 0.000 0.982 80 G CA 0.235 45.108 45.100 -0.379 0.000 0.662 80 G HN 0.798 nan 8.290 nan 0.000 0.527 81 R N -0.188 120.217 120.500 -0.157 0.000 2.459 81 R HA 0.864 5.204 4.340 0.000 0.000 0.281 81 R C 0.227 176.314 176.300 -0.355 0.000 1.050 81 R CA 0.019 55.974 56.100 -0.241 0.000 1.055 81 R CB 0.525 30.781 30.300 -0.074 0.000 1.045 81 R HN 0.655 nan 8.270 nan 0.000 0.495 82 L N 2.378 123.119 121.223 -0.803 0.000 2.322 82 L HA 0.796 5.136 4.340 0.000 0.000 0.279 82 L C -0.594 176.097 176.870 -0.298 0.000 1.036 82 L CA -0.972 53.565 54.840 -0.505 0.000 0.807 82 L CB 1.391 43.100 42.059 -0.583 0.000 1.226 82 L HN 0.847 nan 8.230 nan 0.000 0.433 83 L N 1.504 122.662 121.223 -0.108 0.000 2.765 83 L HA 0.964 5.304 4.340 0.000 0.000 0.263 83 L C -1.211 175.658 176.870 -0.001 0.000 1.068 83 L CA -0.793 54.026 54.840 -0.035 0.000 0.903 83 L CB 1.777 43.828 42.059 -0.012 0.000 1.512 83 L HN 0.480 nan 8.230 nan 0.000 0.404 84 A N 0.716 123.541 122.820 0.007 0.000 2.319 84 A HA 0.825 5.145 4.320 0.000 0.000 0.310 84 A C -0.233 177.372 177.584 0.035 0.000 1.152 84 A CA 0.084 52.133 52.037 0.020 0.000 0.783 84 A CB 0.720 19.716 19.000 -0.006 0.000 1.184 84 A HN 1.173 nan 8.150 nan 0.000 0.474 85 S N 1.839 117.580 115.700 0.069 0.000 2.578 85 S HA 0.619 5.090 4.470 0.000 0.000 0.283 85 S C 1.142 175.816 174.600 0.125 0.000 1.195 85 S CA 0.077 58.321 58.200 0.073 0.000 1.050 85 S CB 1.570 64.800 63.200 0.051 0.000 1.012 85 S HN 1.166 nan 8.310 nan 0.000 0.511 86 K N 1.208 121.661 120.400 0.088 0.000 2.057 86 K HA 0.317 4.637 4.320 0.000 0.000 0.206 86 K C 1.277 177.971 176.600 0.157 0.000 1.050 86 K CA 1.535 57.884 56.287 0.103 0.000 0.935 86 K CB -1.467 31.067 32.500 0.057 0.000 0.715 86 K HN 1.260 nan 8.250 nan 0.000 0.439 87 S N -0.012 115.740 115.700 0.087 0.000 2.532 87 S HA 0.612 5.082 4.470 0.000 0.000 0.301 87 S C -0.055 174.485 174.600 -0.100 0.000 1.083 87 S CA -0.565 57.645 58.200 0.016 0.000 1.025 87 S CB 1.589 64.787 63.200 -0.003 0.000 1.056 87 S HN 0.298 nan 8.310 nan 0.000 0.494 88 V N 3.417 123.153 119.914 -0.296 0.000 2.529 88 V HA 0.481 4.601 4.120 0.000 0.000 0.292 88 V C 0.999 176.972 176.094 -0.201 0.000 1.028 88 V CA 0.381 62.423 62.300 -0.431 0.000 1.074 88 V CB 0.249 31.727 31.823 -0.577 0.000 0.958 88 V HN 1.047 nan 8.190 nan 0.000 0.481 89 T N 0.086 114.526 114.554 -0.190 0.000 2.831 89 T HA 0.362 4.712 4.350 0.000 0.000 0.287 89 T C 0.604 175.277 174.700 -0.044 0.000 1.070 89 T CA -0.159 61.895 62.100 -0.077 0.000 1.010 89 T CB 1.676 70.509 68.868 -0.057 0.000 1.264 89 T HN 0.598 nan 8.240 nan 0.000 0.532 90 D N -0.512 119.895 120.400 0.011 0.000 2.378 90 D HA -0.062 4.578 4.640 0.000 0.000 0.222 90 D C 0.937 177.193 176.300 -0.074 0.000 0.980 90 D CA 0.650 54.677 54.000 0.044 0.000 0.907 90 D CB -0.312 40.465 40.800 -0.039 0.000 0.899 90 D HN 0.831 nan 8.370 nan 0.000 0.527 91 E N -0.804 119.319 120.200 -0.128 0.000 2.444 91 E HA 0.135 4.485 4.350 0.000 0.000 0.191 91 E C 0.366 176.774 176.600 -0.320 0.000 1.041 91 E CA -0.176 56.127 56.400 -0.162 0.000 0.883 91 E CB 0.240 29.951 29.700 0.017 0.000 1.024 91 E HN 0.287 nan 8.360 nan 0.000 0.470 92 C N 0.658 119.668 119.300 -0.483 0.000 2.884 92 C HA 0.314 4.774 4.460 0.000 0.000 0.287 92 C C -0.069 174.339 174.990 -0.971 0.000 1.310 92 C CA -0.557 58.090 59.018 -0.620 0.000 1.725 92 C CB -1.288 26.087 27.740 -0.609 0.000 2.060 92 C HN 0.155 nan 8.230 nan 0.000 0.618 93 F N 0.477 120.054 119.950 -0.621 0.000 2.495 93 F HA 0.672 5.198 4.527 -0.000 0.000 0.327 93 F C -0.257 175.054 175.800 -0.815 0.000 1.103 93 F CA -1.046 56.650 58.000 -0.507 0.000 0.949 93 F CB 0.810 39.586 39.000 -0.373 0.000 1.142 93 F HN -0.036 nan 8.300 nan 0.000 0.457 94 F N 1.951 121.932 119.950 0.052 0.000 2.569 94 F HA 0.477 5.004 4.527 0.000 0.000 0.312 94 F C -0.702 175.125 175.800 0.044 0.000 1.109 94 F CA -1.207 56.818 58.000 0.041 0.000 0.919 94 F CB 1.373 40.489 39.000 0.193 0.000 1.211 94 F HN 0.194 nan 8.300 nan 0.000 0.446 95 F N 1.751 121.880 119.950 0.298 0.000 2.506 95 F HA 0.164 4.691 4.527 -0.000 0.000 0.371 95 F C 0.636 176.537 175.800 0.168 0.000 1.078 95 F CA -0.042 58.066 58.000 0.181 0.000 1.195 95 F CB 0.511 39.568 39.000 0.096 0.000 1.099 95 F HN 0.443 nan 8.300 nan 0.000 0.548 96 E N 5.214 125.590 120.200 0.294 0.000 2.197 96 E HA 0.382 4.732 4.350 0.000 0.000 0.281 96 E C -0.784 175.837 176.600 0.036 0.000 0.995 96 E CA -0.826 55.604 56.400 0.050 0.000 0.808 96 E CB 1.062 30.853 29.700 0.152 0.000 1.093 96 E HN 0.648 nan 8.360 nan 0.000 0.394 97 R N 4.550 125.011 120.500 -0.064 0.000 2.621 97 R HA 0.285 4.625 4.340 0.000 0.000 0.284 97 R C -1.678 174.617 176.300 -0.008 0.000 0.998 97 R CA -0.861 55.242 56.100 0.004 0.000 0.895 97 R CB 1.072 31.402 30.300 0.050 0.000 1.195 97 R HN 0.465 nan 8.270 nan 0.000 0.450 98 L N 4.395 125.632 121.223 0.022 0.000 2.268 98 L HA 0.320 4.660 4.340 0.000 0.000 0.289 98 L C -0.332 176.565 176.870 0.046 0.000 1.064 98 L CA 0.129 54.992 54.840 0.038 0.000 0.824 98 L CB 0.804 42.885 42.059 0.036 0.000 1.202 98 L HN 0.593 nan 8.230 nan 0.000 0.433 99 E N 2.199 122.439 120.200 0.067 0.000 2.392 99 E HA 0.093 4.443 4.350 0.000 0.000 0.256 99 E C 1.156 177.794 176.600 0.064 0.000 1.145 99 E CA 0.571 57.012 56.400 0.068 0.000 0.929 99 E CB 0.783 30.534 29.700 0.084 0.000 0.998 99 E HN 0.748 nan 8.360 nan 0.000 0.442 100 S N 1.020 116.751 115.700 0.053 0.000 2.440 100 S HA -0.218 4.253 4.470 0.000 0.000 0.238 100 S C 1.070 175.704 174.600 0.057 0.000 1.010 100 S CA 1.380 59.607 58.200 0.044 0.000 0.972 100 S CB -0.384 62.837 63.200 0.035 0.000 0.774 100 S HN 0.540 nan 8.310 nan 0.000 0.501 101 N N 1.515 120.271 118.700 0.092 0.000 2.461 101 N HA 0.045 4.785 4.740 0.000 0.000 0.188 101 N C 0.050 175.638 175.510 0.130 0.000 1.134 101 N CA 0.379 53.513 53.050 0.139 0.000 0.878 101 N CB -0.787 37.824 38.487 0.207 0.000 0.972 101 N HN 0.287 nan 8.380 nan 0.000 0.456 102 N N -1.650 117.090 118.700 0.068 0.000 2.829 102 N HA -0.196 4.544 4.740 0.000 0.000 0.250 102 N C -1.407 174.035 175.510 -0.114 0.000 1.090 102 N CA 0.646 53.678 53.050 -0.030 0.000 0.781 102 N CB -1.628 36.803 38.487 -0.094 0.000 1.124 102 N HN 0.455 nan 8.380 nan 0.000 0.559 103 Y N 0.235 120.568 120.300 0.054 0.000 2.567 103 Y HA 0.525 5.075 4.550 0.000 0.000 0.333 103 Y C 0.942 176.894 175.900 0.085 0.000 1.106 103 Y CA -0.719 57.432 58.100 0.086 0.000 1.157 103 Y CB 1.042 39.546 38.460 0.074 0.000 1.277 103 Y HN -0.117 nan 8.280 nan 0.000 0.490 104 N N -0.123 118.763 118.700 0.310 0.000 2.466 104 N HA 0.528 5.268 4.740 0.000 0.000 0.294 104 N C -0.973 174.612 175.510 0.124 0.000 1.129 104 N CA -0.542 52.594 53.050 0.144 0.000 0.931 104 N CB 1.546 40.119 38.487 0.143 0.000 1.193 104 N HN 0.623 nan 8.380 nan 0.000 0.500 105 T N -1.888 112.595 114.554 -0.120 0.000 2.900 105 T HA 0.595 4.945 4.350 0.000 0.000 0.295 105 T C -1.395 173.102 174.700 -0.338 0.000 1.044 105 T CA -0.616 61.485 62.100 0.001 0.000 0.995 105 T CB 0.749 69.698 68.868 0.135 0.000 1.072 105 T HN 0.272 nan 8.240 nan 0.000 0.473 106 Y N 0.593 121.099 120.300 0.344 0.000 2.363 106 Y HA 0.581 5.131 4.550 -0.000 0.000 0.325 106 Y C 0.414 176.535 175.900 0.369 0.000 0.984 106 Y CA -0.965 57.283 58.100 0.246 0.000 1.248 106 Y CB 1.701 40.105 38.460 -0.092 0.000 1.116 106 Y HN 0.668 nan 8.280 nan 0.000 0.470 107 R N 1.915 122.693 120.500 0.463 0.000 2.338 107 R HA 0.477 4.817 4.340 0.000 0.000 0.317 107 R C -0.104 176.459 176.300 0.439 0.000 0.968 107 R CA -0.542 55.723 56.100 0.276 0.000 0.849 107 R CB 1.190 31.507 30.300 0.028 0.000 1.128 107 R HN 0.653 nan 8.270 nan 0.000 0.448 108 S N 2.632 118.566 115.700 0.389 0.000 2.575 108 S HA -0.044 4.426 4.470 0.000 0.000 0.295 108 S C 1.193 175.782 174.600 -0.019 0.000 1.267 108 S CA 0.091 58.385 58.200 0.157 0.000 1.074 108 S CB 0.611 63.946 63.200 0.224 0.000 0.829 108 S HN 0.784 nan 8.310 nan 0.000 0.497 109 R N 3.637 123.956 120.500 -0.300 0.000 2.193 109 R HA 0.040 4.380 4.340 0.000 0.000 0.213 109 R C 2.130 178.281 176.300 -0.249 0.000 1.055 109 R CA 1.173 57.044 56.100 -0.382 0.000 0.995 109 R CB -0.075 29.838 30.300 -0.646 0.000 0.893 109 R HN 0.732 nan 8.270 nan 0.000 0.459 110 K N -0.517 119.655 120.400 -0.380 0.000 2.029 110 K HA -0.050 4.270 4.320 0.000 0.000 0.205 110 K C -0.228 175.958 176.600 -0.690 0.000 1.042 110 K CA 0.777 56.706 56.287 -0.596 0.000 0.949 110 K CB 0.186 32.147 32.500 -0.897 0.000 0.740 110 K HN 0.060 nan 8.250 nan 0.000 0.442 111 Y N 1.724 121.898 120.300 -0.211 0.000 2.821 111 Y HA 0.095 4.645 4.550 0.000 0.000 0.331 111 Y C 0.831 176.516 175.900 -0.359 0.000 1.251 111 Y CA -0.467 57.374 58.100 -0.433 0.000 1.494 111 Y CB 0.245 38.330 38.460 -0.626 0.000 1.493 111 Y HN 0.157 nan 8.280 nan 0.000 0.496 112 T N -3.781 110.663 114.554 -0.183 0.000 3.093 112 T HA -0.141 4.209 4.350 0.000 0.000 0.270 112 T C 1.245 175.865 174.700 -0.132 0.000 1.170 112 T CA 1.465 63.516 62.100 -0.081 0.000 1.072 112 T CB -0.146 68.700 68.868 -0.037 0.000 0.863 112 T HN 0.429 nan 8.240 nan 0.000 0.562 113 S N -0.898 114.663 115.700 -0.232 0.000 2.578 113 S HA 0.270 4.740 4.470 0.000 0.000 0.228 113 S C -0.291 174.374 174.600 0.109 0.000 1.022 113 S CA -0.815 57.322 58.200 -0.106 0.000 0.967 113 S CB 0.212 63.376 63.200 -0.061 0.000 0.914 113 S HN 0.556 nan 8.310 nan 0.000 0.515 114 W N 1.387 122.680 121.300 -0.010 0.000 2.512 114 W HA 0.590 5.250 4.660 -0.000 0.000 0.335 114 W C -0.590 175.917 176.519 -0.020 0.000 1.088 114 W CA -1.831 55.544 57.345 0.051 0.000 1.236 114 W CB -0.241 29.294 29.460 0.125 0.000 1.307 114 W HN 0.037 nan 8.180 nan 0.000 0.567 115 Y N -0.061 120.487 120.300 0.413 0.000 2.487 115 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 115 Y C 0.385 176.447 175.900 0.269 0.000 1.076 115 Y CA -1.248 57.050 58.100 0.330 0.000 1.115 115 Y CB 1.080 39.700 38.460 0.267 0.000 1.235 115 Y HN -0.076 nan 8.280 nan 0.000 0.468 116 V N 2.681 122.828 119.914 0.388 0.000 2.572 116 V HA 0.600 4.720 4.120 0.000 0.000 0.291 116 V C 0.083 176.409 176.094 0.386 0.000 1.039 116 V CA 0.053 62.466 62.300 0.188 0.000 1.055 116 V CB 0.212 31.939 31.823 -0.161 0.000 0.969 116 V HN 0.849 nan 8.190 nan 0.000 0.482 117 A N 5.617 128.637 122.820 0.333 0.000 2.612 117 A HA 0.862 5.182 4.320 0.000 0.000 0.293 117 A C -1.455 176.279 177.584 0.250 0.000 1.075 117 A CA -0.615 51.626 52.037 0.341 0.000 0.680 117 A CB 1.398 20.527 19.000 0.214 0.000 1.279 117 A HN 0.652 nan 8.150 nan 0.000 0.411 118 L N 0.641 121.948 121.223 0.140 0.000 2.354 118 L HA 0.774 5.114 4.340 0.000 0.000 0.269 118 L C 0.600 177.458 176.870 -0.019 0.000 1.005 118 L CA -0.884 53.987 54.840 0.053 0.000 0.819 118 L CB 1.872 43.947 42.059 0.026 0.000 1.311 118 L HN 0.996 nan 8.230 nan 0.000 0.423 119 K N 0.179 120.536 120.400 -0.071 0.000 2.090 119 K HA 0.637 4.957 4.320 0.000 0.000 0.249 119 K C 0.948 177.534 176.600 -0.024 0.000 0.995 119 K CA 0.249 56.499 56.287 -0.062 0.000 0.914 119 K CB 0.454 32.900 32.500 -0.091 0.000 1.057 119 K HN 0.738 nan 8.250 nan 0.000 0.462 120 R N 0.360 120.882 120.500 0.036 0.000 2.249 120 R HA -0.127 4.213 4.340 0.000 0.000 0.230 120 R C 2.405 178.834 176.300 0.215 0.000 1.121 120 R CA 2.684 58.872 56.100 0.147 0.000 0.997 120 R CB -1.517 28.816 30.300 0.054 0.000 0.867 120 R HN 1.077 nan 8.270 nan 0.000 0.465 121 T N -4.973 109.591 114.554 0.018 0.000 3.014 121 T HA 0.325 4.675 4.350 0.000 0.000 0.263 121 T C 1.832 176.369 174.700 -0.272 0.000 1.078 121 T CA 1.322 63.400 62.100 -0.036 0.000 1.135 121 T CB 0.327 69.140 68.868 -0.092 0.000 0.895 121 T HN 1.410 nan 8.240 nan 0.000 0.480 122 G N 0.272 108.619 108.800 -0.755 0.000 2.192 122 G HA2 -0.136 3.824 3.960 0.000 0.000 0.193 122 G HA3 -0.136 3.824 3.960 0.000 0.000 0.193 122 G C -0.133 174.367 174.900 -0.667 0.000 0.999 122 G CA -0.334 43.901 45.100 -1.441 0.000 0.659 122 G HN 0.590 nan 8.290 nan 0.000 0.503 123 Q N 0.254 119.800 119.800 -0.423 0.000 2.214 123 Q HA 0.540 4.880 4.340 0.000 0.000 0.251 123 Q C 0.547 176.395 176.000 -0.253 0.000 0.936 123 Q CA -0.823 54.780 55.803 -0.334 0.000 0.894 123 Q CB 0.990 29.521 28.738 -0.345 0.000 1.252 123 Q HN 0.652 nan 8.270 nan 0.000 0.448 124 Y N -0.557 119.678 120.300 -0.108 0.000 2.394 124 Y HA 0.266 4.816 4.550 0.000 0.000 0.351 124 Y C -0.053 175.815 175.900 -0.053 0.000 1.272 124 Y CA -0.540 57.526 58.100 -0.058 0.000 1.508 124 Y CB 0.357 38.801 38.460 -0.027 0.000 1.369 124 Y HN 0.455 nan 8.280 nan 0.000 0.639 125 K N 2.593 123.191 120.400 0.330 0.000 2.292 125 K HA 0.422 4.742 4.320 0.000 0.000 0.257 125 K C -1.101 175.635 176.600 0.228 0.000 0.940 125 K CA -0.714 55.688 56.287 0.191 0.000 0.811 125 K CB 0.871 33.424 32.500 0.088 0.000 1.120 125 K HN 0.903 nan 8.250 nan 0.000 0.428 126 L N 4.002 125.310 121.223 0.142 0.000 2.601 126 L HA -0.070 4.270 4.340 0.000 0.000 0.277 126 L C 1.702 178.486 176.870 -0.144 0.000 1.219 126 L CA 0.401 55.237 54.840 -0.007 0.000 0.915 126 L CB 0.480 42.482 42.059 -0.095 0.000 1.160 126 L HN 1.093 nan 8.230 nan 0.000 0.494 127 G N 1.612 110.277 108.800 -0.226 0.000 2.475 127 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 127 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 127 G C 1.556 176.018 174.900 -0.730 0.000 1.125 127 G CA 0.975 45.943 45.100 -0.219 0.000 0.755 127 G HN 0.768 nan 8.290 nan 0.000 0.565 128 S N -0.292 114.654 115.700 -1.256 0.000 2.474 128 S HA 0.136 4.606 4.470 0.000 0.000 0.235 128 S C 1.918 176.295 174.600 -0.371 0.000 0.997 128 S CA 1.676 59.166 58.200 -1.182 0.000 0.949 128 S CB -0.127 62.528 63.200 -0.909 0.000 0.766 128 S HN 0.611 nan 8.310 nan 0.000 0.517 129 K N 1.370 121.630 120.400 -0.233 0.000 2.397 129 K HA 0.338 4.658 4.320 0.000 0.000 0.202 129 K C 0.731 177.337 176.600 0.011 0.000 1.022 129 K CA 0.412 56.655 56.287 -0.073 0.000 1.141 129 K CB -0.602 31.860 32.500 -0.064 0.000 0.857 129 K HN 0.697 nan 8.250 nan 0.000 0.514 130 T N -3.035 111.560 114.554 0.068 0.000 2.934 130 T HA 0.719 5.069 4.350 0.000 0.000 0.283 130 T C 0.478 175.329 174.700 0.252 0.000 1.005 130 T CA -0.148 62.059 62.100 0.179 0.000 1.041 130 T CB 1.851 70.909 68.868 0.317 0.000 1.042 130 T HN 0.467 nan 8.240 nan 0.000 0.505 131 G N 0.764 109.677 108.800 0.188 0.000 2.704 131 G HA2 0.590 4.550 3.960 0.000 0.000 0.293 131 G HA3 0.590 4.550 3.960 0.000 0.000 0.293 131 G C -2.276 172.624 174.900 -0.001 0.000 1.421 131 G CA -1.473 43.733 45.100 0.178 0.000 0.870 131 G HN 0.453 nan 8.290 nan 0.000 0.492 132 P HA -0.062 nan 4.420 nan 0.000 0.219 132 P C 1.423 178.652 177.300 -0.118 0.000 1.146 132 P CA 1.635 64.678 63.100 -0.095 0.000 0.808 132 P CB 0.274 32.024 31.700 0.083 0.000 0.779 133 G N -1.023 107.740 108.800 -0.062 0.000 3.088 133 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 133 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 133 G C 0.618 175.470 174.900 -0.081 0.000 1.159 133 G CA -0.181 44.882 45.100 -0.060 0.000 0.760 133 G HN 0.328 nan 8.290 nan 0.000 0.550 134 Q N -0.111 119.629 119.800 -0.100 0.000 2.394 134 Q HA 0.249 4.589 4.340 0.000 0.000 0.248 134 Q C 0.949 176.865 176.000 -0.139 0.000 0.992 134 Q CA -0.207 55.537 55.803 -0.098 0.000 0.888 134 Q CB 1.530 30.224 28.738 -0.072 0.000 1.257 134 Q HN 0.166 nan 8.270 nan 0.000 0.462 135 K N 0.984 121.303 120.400 -0.136 0.000 2.305 135 K HA -0.023 4.297 4.320 0.000 0.000 0.199 135 K C 1.560 178.031 176.600 -0.216 0.000 1.047 135 K CA 0.884 57.058 56.287 -0.187 0.000 0.976 135 K CB 0.024 32.428 32.500 -0.160 0.000 0.765 135 K HN 0.701 nan 8.250 nan 0.000 0.474 136 A N 1.408 124.136 122.820 -0.154 0.000 2.121 136 A HA -0.045 4.275 4.320 0.000 0.000 0.218 136 A C 1.841 179.338 177.584 -0.146 0.000 1.154 136 A CA 1.012 52.965 52.037 -0.139 0.000 0.679 136 A CB -0.586 18.383 19.000 -0.053 0.000 0.795 136 A HN 0.554 nan 8.150 nan 0.000 0.458 137 I N -3.494 117.001 120.570 -0.125 0.000 3.883 137 I HA 0.336 4.506 4.170 0.000 0.000 0.326 137 I C -0.321 175.802 176.117 0.010 0.000 1.283 137 I CA -0.222 61.082 61.300 0.007 0.000 1.161 137 I CB 0.040 37.954 38.000 -0.143 0.000 1.012 137 I HN -0.044 nan 8.210 nan 0.000 0.421 138 L N 2.126 123.207 121.223 -0.236 0.000 2.260 138 L HA 0.464 4.804 4.340 0.000 0.000 0.289 138 L C -0.970 175.751 176.870 -0.249 0.000 1.057 138 L CA -0.175 54.558 54.840 -0.179 0.000 0.811 138 L CB 0.554 42.366 42.059 -0.412 0.000 1.184 138 L HN 0.023 nan 8.230 nan 0.000 0.429 139 F N 3.544 123.652 119.950 0.264 0.000 2.561 139 F HA 0.562 5.089 4.527 -0.000 0.000 0.321 139 F C -0.333 175.752 175.800 0.476 0.000 1.065 139 F CA -0.798 57.423 58.000 0.368 0.000 0.934 139 F CB 2.017 41.243 39.000 0.376 0.000 1.215 139 F HN 0.169 nan 8.300 nan 0.000 0.471 140 L N 5.788 127.410 121.223 0.666 0.000 2.342 140 L HA 0.580 4.920 4.340 0.000 0.000 0.276 140 L C -2.514 174.584 176.870 0.378 0.000 0.997 140 L CA -2.356 52.739 54.840 0.426 0.000 0.838 140 L CB 1.371 43.606 42.059 0.294 0.000 1.224 140 L HN 0.206 nan 8.230 nan 0.000 0.416 141 P HA 0.208 nan 4.420 nan 0.000 0.271 141 P C -1.079 176.327 177.300 0.177 0.000 1.220 141 P CA -0.036 63.209 63.100 0.243 0.000 0.768 141 P CB 0.885 32.712 31.700 0.211 0.000 0.848 142 M N 1.104 120.809 119.600 0.175 0.000 2.619 142 M HA 0.270 4.750 4.480 0.000 0.000 0.297 142 M C 0.565 176.903 176.300 0.064 0.000 1.229 142 M CA -0.932 54.439 55.300 0.118 0.000 0.860 142 M CB 2.412 35.112 32.600 0.165 0.000 1.741 142 M HN 0.226 nan 8.290 nan 0.000 0.462 143 S N 0.863 116.582 115.700 0.032 0.000 2.558 143 S HA 0.272 4.742 4.470 0.000 0.000 0.288 143 S C 0.711 175.293 174.600 -0.030 0.000 1.318 143 S CA 0.020 58.222 58.200 0.003 0.000 1.056 143 S CB 0.709 63.908 63.200 -0.002 0.000 0.853 143 S HN 0.737 nan 8.310 nan 0.000 0.505 144 A N 3.493 126.288 122.820 -0.040 0.000 2.412 144 A HA 0.552 4.872 4.320 0.000 0.000 0.253 144 A C 0.948 178.491 177.584 -0.068 0.000 1.334 144 A CA 0.820 52.814 52.037 -0.071 0.000 0.929 144 A CB -1.892 17.070 19.000 -0.063 0.000 0.983 144 A HN 1.905 nan 8.150 nan 0.000 0.508 145 K N 0.000 120.368 120.400 -0.053 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 145 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543