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 3kfh_1_A DATA FIRST_RESID 10 DATA SEQUENCE LNVEKINGEW FSILLASDKR EKIEEHGSMR VFVEHIHVLE NSLAFKFHTV DATA SEQUENCE IDGEcSEIFL VADKTEKAGE YSVMYDGFNT FTILKTDYDN YIMFHLINEK DATA SEQUENCE DGKTFQLMEL YGRKADLNSD IKEKFVKLCE EHGIIKENII DLTKTNRcLK DATA SEQUENCE AR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.982 176.870 0.186 0.000 1.165 10 L CA 0.000 54.955 54.840 0.192 0.000 0.813 10 L CB 0.000 42.155 42.059 0.160 0.000 0.961 11 N N 4.062 122.900 118.700 0.230 0.000 2.678 11 N HA 0.160 4.898 4.740 -0.003 0.000 0.231 11 N C 0.702 176.248 175.510 0.059 0.000 1.038 11 N CA 0.199 53.285 53.050 0.060 0.000 0.932 11 N CB 1.454 39.887 38.487 -0.091 0.000 1.176 11 N HN 0.629 nan 8.380 nan 0.000 0.511 12 V N 3.378 123.365 119.914 0.120 0.000 2.594 12 V HA -0.127 3.991 4.120 -0.003 0.000 0.253 12 V C 1.764 177.919 176.094 0.102 0.000 1.069 12 V CA 1.642 64.040 62.300 0.163 0.000 1.082 12 V CB -0.180 31.769 31.823 0.210 0.000 0.680 12 V HN 0.555 nan 8.190 nan 0.000 0.469 13 E N 0.236 120.457 120.200 0.034 0.000 2.160 13 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 13 E C 2.073 178.658 176.600 -0.026 0.000 0.991 13 E CA 1.288 57.691 56.400 0.005 0.000 0.810 13 E CB -0.229 29.457 29.700 -0.024 0.000 0.742 13 E HN 0.635 nan 8.360 nan 0.000 0.466 14 K N 0.687 121.007 120.400 -0.133 0.000 2.486 14 K HA 0.011 4.329 4.320 -0.003 0.000 0.194 14 K C 2.051 178.708 176.600 0.095 0.000 1.033 14 K CA 0.317 56.474 56.287 -0.217 0.000 1.004 14 K CB -0.124 31.869 32.500 -0.845 0.000 0.798 14 K HN 0.262 nan 8.250 nan 0.000 0.495 15 I N -0.731 119.994 120.570 0.257 0.000 3.684 15 I HA -0.015 4.153 4.170 -0.003 0.000 0.304 15 I C 0.135 176.528 176.117 0.460 0.000 1.278 15 I CA -0.559 61.028 61.300 0.478 0.000 1.272 15 I CB -0.587 37.646 38.000 0.388 0.000 1.029 15 I HN -0.032 nan 8.210 nan 0.000 0.458 16 N N 1.896 120.734 118.700 0.230 0.000 2.395 16 N HA 0.410 5.148 4.740 -0.003 0.000 0.246 16 N C 0.365 175.961 175.510 0.143 0.000 1.246 16 N CA 0.912 54.066 53.050 0.172 0.000 0.879 16 N CB 0.585 39.108 38.487 0.060 0.000 1.098 16 N HN 0.574 nan 8.380 nan 0.000 0.444 17 G N 0.412 109.306 108.800 0.156 0.000 2.378 17 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.198 17 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.198 17 G C -1.470 173.433 174.900 0.006 0.000 1.223 17 G CA -0.686 44.436 45.100 0.037 0.000 1.088 17 G HN 0.721 nan 8.290 nan 0.000 0.530 18 E N -0.278 119.829 120.200 -0.154 0.000 2.283 18 E HA 0.543 4.891 4.350 -0.003 0.000 0.278 18 E C -0.869 175.513 176.600 -0.363 0.000 1.027 18 E CA 0.146 56.443 56.400 -0.172 0.000 0.843 18 E CB 1.330 30.932 29.700 -0.163 0.000 1.062 18 E HN 0.429 nan 8.360 nan 0.000 0.401 19 W N 1.287 122.486 121.300 -0.169 0.000 3.062 19 W HA 0.458 5.117 4.660 -0.002 0.000 0.336 19 W C -0.899 175.426 176.519 -0.324 0.000 1.224 19 W CA -0.640 56.657 57.345 -0.081 0.000 1.159 19 W CB 1.159 30.603 29.460 -0.027 0.000 1.454 19 W HN 0.312 nan 8.180 nan 0.000 0.569 20 F N 0.869 120.953 119.950 0.223 0.000 2.551 20 F HA 0.488 5.013 4.527 -0.003 0.000 0.316 20 F C 0.341 176.183 175.800 0.070 0.000 1.089 20 F CA -1.050 57.003 58.000 0.088 0.000 0.915 20 F CB 1.886 40.936 39.000 0.083 0.000 1.186 20 F HN -0.045 nan 8.300 nan 0.000 0.456 21 S N 3.399 119.213 115.700 0.191 0.000 2.499 21 S HA 0.347 4.815 4.470 -0.003 0.000 0.275 21 S C 0.755 175.505 174.600 0.250 0.000 1.257 21 S CA -0.414 57.926 58.200 0.232 0.000 1.050 21 S CB 0.519 63.877 63.200 0.262 0.000 0.937 21 S HN 0.381 nan 8.310 nan 0.000 0.490 22 I N 2.017 122.722 120.570 0.226 0.000 3.393 22 I HA 0.321 4.489 4.170 -0.003 0.000 0.250 22 I C 0.329 176.479 176.117 0.056 0.000 1.122 22 I CA 0.791 62.158 61.300 0.113 0.000 1.484 22 I CB -0.697 37.352 38.000 0.082 0.000 1.468 22 I HN 0.413 nan 8.210 nan 0.000 0.461 23 L N 1.703 122.906 121.223 -0.034 0.000 2.346 23 L HA 0.560 4.898 4.340 -0.003 0.000 0.274 23 L C -1.176 175.710 176.870 0.027 0.000 1.007 23 L CA -0.699 54.122 54.840 -0.031 0.000 0.818 23 L CB 2.816 44.808 42.059 -0.111 0.000 1.284 23 L HN 0.005 nan 8.230 nan 0.000 0.424 24 L N 2.662 123.970 121.223 0.141 0.000 2.410 24 L HA 0.916 5.255 4.340 -0.003 0.000 0.270 24 L C -0.940 176.041 176.870 0.186 0.000 0.983 24 L CA -0.119 54.818 54.840 0.161 0.000 0.822 24 L CB 1.766 43.900 42.059 0.124 0.000 1.285 24 L HN 0.711 nan 8.230 nan 0.000 0.409 25 A N 2.978 125.914 122.820 0.194 0.000 2.515 25 A HA 0.923 5.241 4.320 -0.003 0.000 0.298 25 A C -1.179 176.455 177.584 0.083 0.000 1.059 25 A CA -0.315 51.807 52.037 0.142 0.000 0.698 25 A CB 1.949 21.046 19.000 0.162 0.000 1.289 25 A HN 0.767 nan 8.150 nan 0.000 0.404 26 S N -0.397 115.333 115.700 0.050 0.000 2.547 26 S HA 0.475 4.943 4.470 -0.003 0.000 0.270 26 S C -0.754 173.865 174.600 0.032 0.000 1.150 26 S CA 0.116 58.342 58.200 0.044 0.000 0.850 26 S CB 1.369 64.563 63.200 -0.009 0.000 1.118 26 S HN 0.913 nan 8.310 nan 0.000 0.461 27 D N 1.934 122.372 120.400 0.064 0.000 2.336 27 D HA 0.099 4.737 4.640 -0.003 0.000 0.229 27 D C 0.286 176.594 176.300 0.014 0.000 1.061 27 D CA 0.317 54.349 54.000 0.053 0.000 0.875 27 D CB 0.012 40.864 40.800 0.087 0.000 0.904 27 D HN 0.362 nan 8.370 nan 0.000 0.525 28 K N 0.714 121.072 120.400 -0.070 0.000 2.646 28 K HA 0.235 4.553 4.320 -0.003 0.000 0.210 28 K C 0.674 177.143 176.600 -0.219 0.000 1.020 28 K CA -0.634 55.544 56.287 -0.181 0.000 1.040 28 K CB 0.759 33.044 32.500 -0.358 0.000 1.253 28 K HN -0.198 nan 8.250 nan 0.000 0.532 29 R N 1.994 122.424 120.500 -0.116 0.000 2.120 29 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 29 R C 1.402 177.640 176.300 -0.104 0.000 1.123 29 R CA 2.212 58.260 56.100 -0.086 0.000 0.975 29 R CB 0.164 30.439 30.300 -0.041 0.000 0.866 29 R HN 0.721 nan 8.270 nan 0.000 0.446 30 E N 0.245 120.374 120.200 -0.119 0.000 2.209 30 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 30 E C 1.159 177.681 176.600 -0.131 0.000 0.993 30 E CA 0.948 57.287 56.400 -0.102 0.000 0.819 30 E CB -0.052 29.592 29.700 -0.094 0.000 0.745 30 E HN 0.120 nan 8.360 nan 0.000 0.477 31 K N 1.029 121.290 120.400 -0.233 0.000 2.283 31 K HA -0.047 4.271 4.320 -0.003 0.000 0.202 31 K C 2.128 178.645 176.600 -0.139 0.000 1.048 31 K CA 1.143 57.280 56.287 -0.250 0.000 0.948 31 K CB -0.148 32.020 32.500 -0.553 0.000 0.742 31 K HN 0.587 nan 8.250 nan 0.000 0.458 32 I N -2.655 117.853 120.570 -0.104 0.000 4.154 32 I HA 0.222 4.391 4.170 -0.003 0.000 0.334 32 I C 0.180 176.287 176.117 -0.016 0.000 1.371 32 I CA -0.519 60.750 61.300 -0.051 0.000 1.110 32 I CB 0.284 38.268 38.000 -0.026 0.000 1.085 32 I HN -0.191 nan 8.210 nan 0.000 0.398 33 E N 2.406 122.597 120.200 -0.015 0.000 2.421 33 E HA 0.157 4.506 4.350 -0.003 0.000 0.253 33 E C -0.268 176.350 176.600 0.029 0.000 1.277 33 E CA -0.453 55.956 56.400 0.016 0.000 0.968 33 E CB 0.492 30.201 29.700 0.016 0.000 1.040 33 E HN 0.326 nan 8.360 nan 0.000 0.512 34 E N 0.778 121.011 120.200 0.055 0.000 2.452 34 E HA -0.096 4.252 4.350 -0.003 0.000 0.261 34 E C -0.239 176.425 176.600 0.108 0.000 0.987 34 E CA 0.337 56.752 56.400 0.026 0.000 0.926 34 E CB 0.126 29.861 29.700 0.059 0.000 0.934 34 E HN 0.538 nan 8.360 nan 0.000 0.452 35 H N -0.779 118.292 119.070 0.002 0.000 3.631 35 H HA -0.158 4.396 4.556 -0.003 0.000 0.202 35 H C 0.712 176.020 175.328 -0.034 0.000 1.029 35 H CA 0.746 56.785 56.048 -0.014 0.000 1.208 35 H CB -1.581 28.174 29.762 -0.012 0.000 1.124 35 H HN 0.670 nan 8.280 nan 0.000 0.329 36 G N 0.552 109.374 108.800 0.036 0.000 2.527 36 G HA2 0.271 4.230 3.960 -0.003 0.000 0.248 36 G HA3 0.271 4.230 3.960 -0.003 0.000 0.248 36 G C 1.082 175.959 174.900 -0.037 0.000 1.231 36 G CA 0.301 45.392 45.100 -0.015 0.000 0.838 36 G HN 0.342 nan 8.290 nan 0.000 0.570 37 S N 1.329 117.009 115.700 -0.034 0.000 2.447 37 S HA -0.111 4.357 4.470 -0.003 0.000 0.233 37 S C 1.777 176.406 174.600 0.047 0.000 1.006 37 S CA 0.863 59.058 58.200 -0.009 0.000 0.957 37 S CB -0.078 63.083 63.200 -0.065 0.000 0.773 37 S HN 0.368 nan 8.310 nan 0.000 0.507 38 M N 0.693 120.285 119.600 -0.013 0.000 2.428 38 M HA 0.292 4.771 4.480 -0.003 0.000 0.239 38 M C 0.951 177.130 176.300 -0.201 0.000 1.121 38 M CA 0.167 55.425 55.300 -0.071 0.000 1.019 38 M CB -0.827 31.773 32.600 0.001 0.000 1.485 38 M HN 0.289 nan 8.290 nan 0.000 0.484 39 R N 2.503 122.879 120.500 -0.207 0.000 2.893 39 R HA 0.313 4.652 4.340 -0.003 0.000 0.243 39 R C -0.839 175.059 176.300 -0.670 0.000 1.481 39 R CA -0.031 55.890 56.100 -0.300 0.000 1.250 39 R CB -0.276 29.936 30.300 -0.146 0.000 1.213 39 R HN 0.130 nan 8.270 nan 0.000 0.609 40 V N 0.200 119.620 119.914 -0.823 0.000 3.040 40 V HA 0.693 4.811 4.120 -0.003 0.000 0.312 40 V C -1.032 174.533 176.094 -0.882 0.000 1.115 40 V CA -1.159 60.515 62.300 -1.044 0.000 0.998 40 V CB 2.096 33.367 31.823 -0.921 0.000 1.042 40 V HN 0.332 nan 8.190 nan 0.000 0.433 41 F N 1.790 121.765 119.950 0.040 0.000 2.496 41 F HA 0.628 5.153 4.527 -0.002 0.000 0.341 41 F C 0.116 175.961 175.800 0.075 0.000 1.134 41 F CA -1.026 57.011 58.000 0.063 0.000 0.968 41 F CB 1.850 40.878 39.000 0.047 0.000 1.205 41 F HN 0.553 nan 8.300 nan 0.000 0.436 42 V N 3.377 123.320 119.914 0.049 0.000 2.843 42 V HA 0.056 4.174 4.120 -0.003 0.000 0.305 42 V C 0.564 176.479 176.094 -0.297 0.000 1.065 42 V CA 0.807 62.909 62.300 -0.330 0.000 1.116 42 V CB 1.674 33.045 31.823 -0.753 0.000 0.968 42 V HN 1.027 nan 8.190 nan 0.000 0.487 43 E N 3.738 123.686 120.200 -0.420 0.000 2.354 43 E HA 0.195 4.543 4.350 -0.003 0.000 0.203 43 E C 0.189 176.631 176.600 -0.263 0.000 0.841 43 E CA 0.078 56.272 56.400 -0.343 0.000 1.046 43 E CB 0.320 29.857 29.700 -0.271 0.000 1.040 43 E HN 0.955 nan 8.360 nan 0.000 0.504 44 H N -1.508 117.360 119.070 -0.338 0.000 3.008 44 H HA 0.509 5.063 4.556 -0.003 0.000 0.354 44 H C -1.103 174.003 175.328 -0.370 0.000 1.252 44 H CA -1.088 54.803 56.048 -0.261 0.000 1.117 44 H CB 1.299 30.872 29.762 -0.314 0.000 1.857 44 H HN -0.058 nan 8.280 nan 0.000 0.547 45 I N 2.377 122.964 120.570 0.029 0.000 2.447 45 I HA 0.229 4.397 4.170 -0.003 0.000 0.287 45 I C -0.752 175.363 176.117 -0.004 0.000 1.023 45 I CA -0.457 60.697 61.300 -0.244 0.000 1.083 45 I CB 1.852 39.682 38.000 -0.283 0.000 1.245 45 I HN 0.543 nan 8.210 nan 0.000 0.434 46 H N 4.775 123.770 119.070 -0.124 0.000 2.459 46 H HA 0.460 5.014 4.556 -0.003 0.000 0.332 46 H C -0.715 174.561 175.328 -0.086 0.000 1.094 46 H CA -1.083 54.899 56.048 -0.109 0.000 1.224 46 H CB 2.351 32.035 29.762 -0.130 0.000 1.449 46 H HN 0.239 nan 8.280 nan 0.000 0.484 47 V N 6.075 126.035 119.914 0.075 0.000 2.406 47 V HA 0.170 4.288 4.120 -0.003 0.000 0.272 47 V C 0.192 176.319 176.094 0.055 0.000 1.043 47 V CA -0.262 62.072 62.300 0.056 0.000 0.915 47 V CB 0.515 32.374 31.823 0.060 0.000 0.988 47 V HN 0.530 nan 8.190 nan 0.000 0.466 48 L N 2.482 123.752 121.223 0.078 0.000 2.298 48 L HA 0.556 4.894 4.340 -0.003 0.000 0.268 48 L C 1.440 178.362 176.870 0.087 0.000 1.010 48 L CA -0.699 54.184 54.840 0.072 0.000 0.812 48 L CB 1.195 43.303 42.059 0.082 0.000 1.331 48 L HN 0.491 nan 8.230 nan 0.000 0.450 49 E N 0.882 121.122 120.200 0.067 0.000 2.110 49 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 49 E C 1.086 177.736 176.600 0.084 0.000 0.988 49 E CA 1.677 58.115 56.400 0.063 0.000 0.804 49 E CB 0.047 29.773 29.700 0.042 0.000 0.745 49 E HN 0.577 nan 8.360 nan 0.000 0.458 50 N N -0.809 117.950 118.700 0.098 0.000 2.197 50 N HA 0.111 4.849 4.740 -0.003 0.000 0.228 50 N C -1.468 174.148 175.510 0.177 0.000 1.212 50 N CA 0.456 53.567 53.050 0.102 0.000 0.883 50 N CB 0.702 39.231 38.487 0.069 0.000 1.107 50 N HN 0.100 nan 8.380 nan 0.000 0.519 51 S N -1.242 114.602 115.700 0.240 0.000 2.636 51 S HA 0.536 5.004 4.470 -0.003 0.000 0.268 51 S C -1.573 173.172 174.600 0.240 0.000 1.159 51 S CA -0.962 57.421 58.200 0.306 0.000 0.815 51 S CB 1.053 64.376 63.200 0.204 0.000 1.130 51 S HN -0.013 nan 8.310 nan 0.000 0.471 52 L N 1.060 122.377 121.223 0.158 0.000 2.356 52 L HA 0.812 5.150 4.340 -0.003 0.000 0.277 52 L C -0.274 176.628 176.870 0.054 0.000 0.996 52 L CA -0.904 53.921 54.840 -0.025 0.000 0.822 52 L CB 1.907 43.839 42.059 -0.213 0.000 1.256 52 L HN 0.989 nan 8.230 nan 0.000 0.413 53 A N 3.654 126.457 122.820 -0.029 0.000 2.271 53 A HA 0.796 5.114 4.320 -0.003 0.000 0.317 53 A C -1.112 176.408 177.584 -0.108 0.000 1.245 53 A CA -0.239 51.842 52.037 0.075 0.000 0.857 53 A CB 0.226 19.311 19.000 0.141 0.000 1.175 53 A HN 0.474 nan 8.150 nan 0.000 0.512 54 F N 1.329 121.204 119.950 -0.124 0.000 2.480 54 F HA 0.558 5.083 4.527 -0.003 0.000 0.329 54 F C 0.529 175.947 175.800 -0.637 0.000 1.091 54 F CA -0.431 57.292 58.000 -0.461 0.000 0.972 54 F CB 2.161 40.758 39.000 -0.671 0.000 1.150 54 F HN 0.536 nan 8.300 nan 0.000 0.467 55 K N 3.202 123.029 120.400 -0.956 0.000 2.292 55 K HA 0.665 4.984 4.320 -0.003 0.000 0.257 55 K C -1.858 174.044 176.600 -1.163 0.000 0.940 55 K CA -0.321 55.255 56.287 -1.184 0.000 0.811 55 K CB 0.955 32.572 32.500 -1.472 0.000 1.120 55 K HN 0.518 nan 8.250 nan 0.000 0.428 56 F N 1.137 120.660 119.950 -0.711 0.000 2.593 56 F HA 0.393 4.918 4.527 -0.003 0.000 0.320 56 F C 0.010 175.428 175.800 -0.636 0.000 1.060 56 F CA -0.852 56.829 58.000 -0.532 0.000 0.940 56 F CB 1.588 40.311 39.000 -0.463 0.000 1.268 56 F HN 0.557 nan 8.300 nan 0.000 0.475 57 H N -1.039 118.029 119.070 -0.002 0.000 2.595 57 H HA 0.724 5.278 4.556 -0.003 0.000 0.346 57 H C -0.521 174.802 175.328 -0.009 0.000 1.181 57 H CA -0.534 55.531 56.048 0.027 0.000 1.242 57 H CB 2.120 31.954 29.762 0.120 0.000 1.652 57 H HN 0.580 nan 8.280 nan 0.000 0.548 58 T N 0.354 114.992 114.554 0.141 0.000 2.853 58 T HA 0.393 4.741 4.350 -0.003 0.000 0.311 58 T C -1.520 173.258 174.700 0.130 0.000 1.307 58 T CA -0.718 61.371 62.100 -0.019 0.000 1.019 58 T CB 0.870 69.631 68.868 -0.177 0.000 1.264 58 T HN 0.276 nan 8.240 nan 0.000 0.497 59 V N 4.075 124.063 119.914 0.124 0.000 2.394 59 V HA 0.584 4.702 4.120 -0.003 0.000 0.282 59 V C -0.246 175.840 176.094 -0.014 0.000 1.031 59 V CA -0.523 61.822 62.300 0.074 0.000 0.881 59 V CB 1.104 32.973 31.823 0.076 0.000 0.982 59 V HN 0.680 nan 8.190 nan 0.000 0.451 60 I N 3.911 124.483 120.570 0.003 0.000 2.439 60 I HA 0.418 4.586 4.170 -0.003 0.000 0.283 60 I C -0.307 175.823 176.117 0.023 0.000 1.023 60 I CA -0.508 60.794 61.300 0.004 0.000 1.100 60 I CB 1.580 39.595 38.000 0.026 0.000 1.238 60 I HN 0.578 nan 8.210 nan 0.000 0.445 61 D N 5.356 125.780 120.400 0.040 0.000 2.708 61 D HA -0.200 4.438 4.640 -0.003 0.000 0.236 61 D C 1.137 177.465 176.300 0.046 0.000 1.146 61 D CA 1.770 55.820 54.000 0.083 0.000 0.662 61 D CB -0.977 39.870 40.800 0.079 0.000 1.059 61 D HN 1.140 nan 8.370 nan 0.000 0.428 62 G N -1.352 107.457 108.800 0.014 0.000 2.195 62 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.246 62 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.246 62 G C -0.022 174.887 174.900 0.015 0.000 0.984 62 G CA 0.336 45.443 45.100 0.013 0.000 0.633 62 G HN 0.375 nan 8.290 nan 0.000 0.525 63 E N -0.041 120.173 120.200 0.023 0.000 2.183 63 E HA 0.550 4.898 4.350 -0.003 0.000 0.271 63 E C 0.232 176.859 176.600 0.045 0.000 0.919 63 E CA -0.552 55.865 56.400 0.029 0.000 0.781 63 E CB 1.462 31.181 29.700 0.033 0.000 1.140 63 E HN 0.242 nan 8.360 nan 0.000 0.402 64 c N 2.190 120.820 118.600 0.050 0.000 2.605 64 c HA 0.546 5.114 4.570 -0.003 0.000 0.404 64 c C 0.854 175.013 174.090 0.115 0.000 1.284 64 c CA -0.265 56.117 56.329 0.089 0.000 2.199 64 c CB -0.378 42.164 42.510 0.052 0.000 2.647 64 c HN 0.772 nan 8.230 nan 0.000 0.604 65 S N 1.432 117.224 115.700 0.153 0.000 2.607 65 S HA 0.604 5.073 4.470 -0.003 0.000 0.273 65 S C -1.636 173.011 174.600 0.077 0.000 1.148 65 S CA -0.912 57.356 58.200 0.114 0.000 0.833 65 S CB 1.175 64.414 63.200 0.064 0.000 1.130 65 S HN 0.759 nan 8.310 nan 0.000 0.470 66 E N 0.307 120.495 120.200 -0.020 0.000 2.202 66 E HA 0.654 5.002 4.350 -0.003 0.000 0.272 66 E C -1.023 175.470 176.600 -0.178 0.000 0.951 66 E CA -0.731 55.519 56.400 -0.250 0.000 0.813 66 E CB 1.746 31.305 29.700 -0.235 0.000 1.151 66 E HN 0.543 nan 8.360 nan 0.000 0.398 67 I N 2.483 122.857 120.570 -0.326 0.000 2.533 67 I HA 0.343 4.511 4.170 -0.003 0.000 0.290 67 I C -1.198 174.742 176.117 -0.296 0.000 1.056 67 I CA -0.665 60.541 61.300 -0.157 0.000 1.057 67 I CB 1.139 39.057 38.000 -0.135 0.000 1.240 67 I HN 0.375 nan 8.210 nan 0.000 0.423 68 F N 6.373 126.322 119.950 -0.002 0.000 2.482 68 F HA 0.671 5.196 4.527 -0.003 0.000 0.331 68 F C -0.336 175.493 175.800 0.049 0.000 1.115 68 F CA -0.548 57.451 58.000 -0.001 0.000 0.955 68 F CB 1.605 40.596 39.000 -0.014 0.000 1.136 68 F HN 0.084 nan 8.300 nan 0.000 0.452 69 L N 3.487 124.857 121.223 0.244 0.000 2.388 69 L HA 0.758 5.096 4.340 -0.003 0.000 0.264 69 L C -1.231 175.796 176.870 0.262 0.000 0.998 69 L CA -1.135 53.822 54.840 0.196 0.000 0.817 69 L CB 2.514 44.624 42.059 0.084 0.000 1.338 69 L HN 0.230 nan 8.230 nan 0.000 0.414 70 V N 1.575 121.620 119.914 0.219 0.000 2.487 70 V HA 0.702 4.820 4.120 -0.003 0.000 0.298 70 V C -0.088 176.144 176.094 0.232 0.000 1.028 70 V CA -0.544 61.900 62.300 0.239 0.000 0.860 70 V CB 1.682 33.610 31.823 0.175 0.000 0.991 70 V HN 0.816 nan 8.190 nan 0.000 0.427 71 A N 3.744 126.753 122.820 0.315 0.000 2.288 71 A HA 0.708 5.026 4.320 -0.003 0.000 0.320 71 A C -0.480 177.293 177.584 0.315 0.000 1.217 71 A CA -0.659 51.557 52.037 0.300 0.000 0.840 71 A CB 0.456 19.736 19.000 0.466 0.000 1.179 71 A HN 0.772 nan 8.150 nan 0.000 0.504 72 D N 2.084 122.614 120.400 0.218 0.000 2.225 72 D HA 0.212 4.850 4.640 -0.003 0.000 0.249 72 D C -0.264 176.102 176.300 0.111 0.000 1.052 72 D CA -0.172 53.938 54.000 0.184 0.000 0.909 72 D CB 1.207 42.068 40.800 0.102 0.000 1.186 72 D HN 0.448 nan 8.370 nan 0.000 0.431 73 K N 0.793 121.184 120.400 -0.015 0.000 2.489 73 K HA 0.078 4.396 4.320 -0.003 0.000 0.278 73 K C 0.914 177.411 176.600 -0.170 0.000 1.000 73 K CA 0.209 56.304 56.287 -0.319 0.000 1.012 73 K CB 0.448 32.792 32.500 -0.259 0.000 0.903 73 K HN 0.499 nan 8.250 nan 0.000 0.485 74 T N -1.014 113.419 114.554 -0.201 0.000 2.888 74 T HA 0.131 4.479 4.350 -0.003 0.000 0.283 74 T C 0.963 175.613 174.700 -0.083 0.000 1.013 74 T CA -0.677 61.371 62.100 -0.087 0.000 0.938 74 T CB 0.705 69.542 68.868 -0.051 0.000 1.298 74 T HN 0.557 nan 8.240 nan 0.000 0.580 75 E N -0.064 120.110 120.200 -0.043 0.000 2.482 75 E HA 0.057 4.406 4.350 -0.003 0.000 0.196 75 E C 0.073 176.648 176.600 -0.042 0.000 1.047 75 E CA 0.415 56.793 56.400 -0.037 0.000 0.869 75 E CB 0.091 29.780 29.700 -0.019 0.000 0.836 75 E HN 0.408 nan 8.360 nan 0.000 0.520 76 K N 1.279 121.648 120.400 -0.051 0.000 2.234 76 K HA 0.397 4.716 4.320 -0.003 0.000 0.277 76 K C -0.495 176.062 176.600 -0.072 0.000 1.038 76 K CA -0.543 55.718 56.287 -0.044 0.000 0.888 76 K CB 1.644 34.130 32.500 -0.024 0.000 1.091 76 K HN -0.047 nan 8.250 nan 0.000 0.467 77 A N 1.988 124.776 122.820 -0.052 0.000 2.567 77 A HA 0.312 4.630 4.320 -0.003 0.000 0.240 77 A C 1.342 178.895 177.584 -0.051 0.000 1.053 77 A CA 1.101 53.103 52.037 -0.057 0.000 0.755 77 A CB -0.588 18.398 19.000 -0.023 0.000 0.978 77 A HN 1.011 nan 8.150 nan 0.000 0.507 78 G N 1.145 109.899 108.800 -0.078 0.000 2.225 78 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.254 78 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.254 78 G C 0.200 175.086 174.900 -0.023 0.000 0.988 78 G CA 0.689 45.785 45.100 -0.006 0.000 0.625 78 G HN 1.085 nan 8.290 nan 0.000 0.527 79 E N -0.221 119.884 120.200 -0.159 0.000 2.204 79 E HA 0.672 5.021 4.350 -0.003 0.000 0.276 79 E C -0.801 175.544 176.600 -0.425 0.000 0.974 79 E CA -0.910 55.398 56.400 -0.154 0.000 0.815 79 E CB 0.713 30.368 29.700 -0.076 0.000 1.119 79 E HN 0.275 nan 8.360 nan 0.000 0.393 80 Y N 0.709 120.748 120.300 -0.436 0.000 2.562 80 Y HA 0.401 4.949 4.550 -0.003 0.000 0.343 80 Y C -0.019 175.553 175.900 -0.548 0.000 1.025 80 Y CA -0.685 57.084 58.100 -0.552 0.000 1.082 80 Y CB 2.282 40.206 38.460 -0.895 0.000 1.264 80 Y HN 0.506 nan 8.280 nan 0.000 0.478 81 S N 0.858 116.460 115.700 -0.163 0.000 2.548 81 S HA 0.877 5.345 4.470 -0.003 0.000 0.286 81 S C -1.621 172.871 174.600 -0.181 0.000 1.098 81 S CA -0.743 57.325 58.200 -0.220 0.000 0.930 81 S CB 1.851 64.958 63.200 -0.155 0.000 1.070 81 S HN 0.736 nan 8.310 nan 0.000 0.480 82 V N 3.169 122.894 119.914 -0.315 0.000 2.969 82 V HA 0.518 4.636 4.120 -0.003 0.000 0.304 82 V C -1.546 174.371 176.094 -0.295 0.000 1.192 82 V CA -0.957 61.236 62.300 -0.178 0.000 0.962 82 V CB 2.268 34.097 31.823 0.009 0.000 1.045 82 V HN 1.092 nan 8.190 nan 0.000 0.428 83 M N 6.480 125.994 119.600 -0.143 0.000 2.120 83 M HA 0.490 4.968 4.480 -0.003 0.000 0.354 83 M C -1.406 174.940 176.300 0.076 0.000 1.287 83 M CA -0.086 55.185 55.300 -0.049 0.000 1.103 83 M CB 0.790 33.416 32.600 0.042 0.000 1.623 83 M HN 0.705 nan 8.290 nan 0.000 0.471 84 Y N 2.834 123.081 120.300 -0.090 0.000 2.262 84 Y HA 0.117 4.665 4.550 -0.003 0.000 0.317 84 Y C -0.534 175.327 175.900 -0.065 0.000 1.230 84 Y CA -0.937 57.112 58.100 -0.084 0.000 1.166 84 Y CB 0.755 39.133 38.460 -0.136 0.000 1.254 84 Y HN 0.811 nan 8.280 nan 0.000 0.405 85 D N 4.052 124.164 120.400 -0.480 0.000 2.689 85 D HA 0.019 4.657 4.640 -0.003 0.000 0.237 85 D C 0.340 176.584 176.300 -0.093 0.000 1.148 85 D CA 2.876 56.692 54.000 -0.308 0.000 0.656 85 D CB -0.940 39.634 40.800 -0.377 0.000 1.050 85 D HN 1.663 nan 8.370 nan 0.000 0.426 86 G N -0.804 107.971 108.800 -0.042 0.000 2.500 86 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.209 86 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.209 86 G C -0.794 174.152 174.900 0.076 0.000 1.283 86 G CA -0.428 44.693 45.100 0.035 0.000 0.960 86 G HN 0.611 nan 8.290 nan 0.000 0.528 87 F N 2.528 122.459 119.950 -0.033 0.000 2.427 87 F HA 0.651 5.179 4.527 0.001 0.000 0.346 87 F C 0.107 175.887 175.800 -0.034 0.000 1.120 87 F CA -0.950 57.040 58.000 -0.017 0.000 1.033 87 F CB 1.162 40.152 39.000 -0.017 0.000 1.126 87 F HN 0.469 nan 8.300 nan 0.000 0.462 88 N N 3.316 121.766 118.700 -0.417 0.000 2.321 88 N HA 0.369 5.107 4.740 -0.003 0.000 0.299 88 N C -1.056 174.323 175.510 -0.219 0.000 1.048 88 N CA -0.434 52.488 53.050 -0.213 0.000 0.836 88 N CB 2.133 40.546 38.487 -0.122 0.000 1.269 88 N HN 0.605 nan 8.380 nan 0.000 0.486 89 T N -1.165 113.376 114.554 -0.021 0.000 2.863 89 T HA 0.799 5.148 4.350 -0.003 0.000 0.285 89 T C -0.525 174.258 174.700 0.138 0.000 1.009 89 T CA -0.731 61.377 62.100 0.013 0.000 0.989 89 T CB 0.868 69.784 68.868 0.081 0.000 1.004 89 T HN 0.434 nan 8.240 nan 0.000 0.455 90 F N -0.730 119.283 119.950 0.106 0.000 2.662 90 F HA 0.867 5.392 4.527 -0.003 0.000 0.312 90 F C -0.601 175.366 175.800 0.279 0.000 1.113 90 F CA -1.008 57.087 58.000 0.158 0.000 0.951 90 F CB 1.495 40.547 39.000 0.086 0.000 1.344 90 F HN 0.884 nan 8.300 nan 0.000 0.462 91 T N -0.605 114.295 114.554 0.576 0.000 2.883 91 T HA 0.743 5.091 4.350 -0.003 0.000 0.296 91 T C -1.194 173.782 174.700 0.459 0.000 1.117 91 T CA -0.767 61.605 62.100 0.453 0.000 1.006 91 T CB 1.920 70.942 68.868 0.257 0.000 1.191 91 T HN 0.611 nan 8.240 nan 0.000 0.508 92 I N 2.254 122.972 120.570 0.247 0.000 2.304 92 I HA 0.306 4.475 4.170 -0.003 0.000 0.291 92 I C 1.186 177.292 176.117 -0.019 0.000 1.018 92 I CA -0.557 60.706 61.300 -0.061 0.000 1.260 92 I CB 0.850 38.770 38.000 -0.133 0.000 1.390 92 I HN 0.658 nan 8.210 nan 0.000 0.475 93 L N 4.992 126.189 121.223 -0.043 0.000 2.102 93 L HA 0.146 4.484 4.340 -0.003 0.000 0.202 93 L C 0.530 177.400 176.870 -0.000 0.000 1.076 93 L CA 0.940 55.786 54.840 0.010 0.000 0.761 93 L CB -0.226 41.857 42.059 0.040 0.000 0.921 93 L HN 0.506 nan 8.230 nan 0.000 0.444 94 K N -0.992 119.393 120.400 -0.026 0.000 2.542 94 K HA 0.493 4.811 4.320 -0.003 0.000 0.259 94 K C -1.114 175.474 176.600 -0.019 0.000 0.932 94 K CA -0.366 55.936 56.287 0.024 0.000 0.820 94 K CB 2.771 35.354 32.500 0.137 0.000 1.345 94 K HN -0.232 nan 8.250 nan 0.000 0.432 95 T N 0.069 114.547 114.554 -0.126 0.000 2.886 95 T HA 0.160 4.508 4.350 -0.003 0.000 0.330 95 T C -1.291 172.999 174.700 -0.684 0.000 1.488 95 T CA -0.565 61.289 62.100 -0.411 0.000 1.054 95 T CB 1.175 69.786 68.868 -0.428 0.000 1.348 95 T HN 0.759 nan 8.240 nan 0.000 0.489 96 D N 1.587 121.373 120.400 -1.022 0.000 2.395 96 D HA 0.127 4.766 4.640 -0.003 0.000 0.213 96 D C 0.711 176.754 176.300 -0.429 0.000 1.110 96 D CA -0.035 53.550 54.000 -0.692 0.000 0.835 96 D CB -0.269 40.217 40.800 -0.524 0.000 0.965 96 D HN 0.652 nan 8.370 nan 0.000 0.505 97 Y N 0.054 120.298 120.300 -0.093 0.000 2.802 97 Y HA -0.329 4.219 4.550 -0.003 0.000 0.485 97 Y C 0.882 176.795 175.900 0.022 0.000 1.190 97 Y CA 1.578 59.716 58.100 0.063 0.000 2.757 97 Y CB -1.754 36.723 38.460 0.028 0.000 0.919 97 Y HN 0.185 nan 8.280 nan 0.000 0.540 98 D N -0.808 119.637 120.400 0.076 0.000 2.363 98 D HA 0.176 4.814 4.640 -0.003 0.000 0.214 98 D C 1.403 177.679 176.300 -0.039 0.000 1.093 98 D CA 0.603 54.593 54.000 -0.015 0.000 0.837 98 D CB 0.147 40.953 40.800 0.009 0.000 0.948 98 D HN 0.414 nan 8.370 nan 0.000 0.507 99 N N -0.913 117.783 118.700 -0.007 0.000 2.575 99 N HA 0.050 4.788 4.740 -0.003 0.000 0.258 99 N C -1.005 174.691 175.510 0.310 0.000 1.019 99 N CA 0.219 53.333 53.050 0.107 0.000 0.909 99 N CB 0.753 39.340 38.487 0.167 0.000 1.728 99 N HN 0.126 nan 8.380 nan 0.000 0.604 100 Y N -0.318 120.169 120.300 0.312 0.000 2.576 100 Y HA 0.765 5.313 4.550 -0.003 0.000 0.346 100 Y C -1.048 174.967 175.900 0.191 0.000 1.018 100 Y CA -1.359 56.923 58.100 0.304 0.000 1.050 100 Y CB 1.320 39.851 38.460 0.119 0.000 1.280 100 Y HN -0.072 nan 8.280 nan 0.000 0.474 101 I N 2.899 123.526 120.570 0.096 0.000 2.752 101 I HA 0.538 4.706 4.170 -0.003 0.000 0.295 101 I C -1.794 174.177 176.117 -0.244 0.000 1.219 101 I CA -1.344 59.809 61.300 -0.245 0.000 1.030 101 I CB 2.084 39.644 38.000 -0.733 0.000 1.259 101 I HN 0.822 nan 8.210 nan 0.000 0.423 102 M N 6.928 126.378 119.600 -0.251 0.000 2.253 102 M HA 0.459 4.937 4.480 -0.003 0.000 0.314 102 M C -1.517 174.612 176.300 -0.286 0.000 1.019 102 M CA -0.359 54.860 55.300 -0.135 0.000 0.932 102 M CB 1.776 34.455 32.600 0.131 0.000 1.606 102 M HN 0.320 nan 8.290 nan 0.000 0.430 103 F N 1.411 121.278 119.950 -0.138 0.000 2.458 103 F HA 0.456 4.981 4.527 -0.004 0.000 0.330 103 F C 0.318 176.126 175.800 0.014 0.000 1.082 103 F CA -0.495 57.445 58.000 -0.100 0.000 0.995 103 F CB 1.182 39.997 39.000 -0.309 0.000 1.170 103 F HN 0.472 nan 8.300 nan 0.000 0.478 104 H N 4.353 123.527 119.070 0.173 0.000 2.547 104 H HA 0.559 5.112 4.556 -0.004 0.000 0.342 104 H C -1.848 173.566 175.328 0.143 0.000 1.048 104 H CA -0.637 55.446 56.048 0.059 0.000 1.204 104 H CB 1.840 31.561 29.762 -0.069 0.000 1.493 104 H HN 0.741 nan 8.280 nan 0.000 0.511 105 L N 6.302 127.312 121.223 -0.355 0.000 2.381 105 L HA 0.559 4.897 4.340 -0.003 0.000 0.268 105 L C -1.340 175.344 176.870 -0.310 0.000 0.997 105 L CA -0.799 53.948 54.840 -0.156 0.000 0.818 105 L CB 1.817 43.809 42.059 -0.112 0.000 1.310 105 L HN 0.585 nan 8.230 nan 0.000 0.416 106 I N 4.360 124.848 120.570 -0.138 0.000 2.389 106 I HA 0.362 4.530 4.170 -0.003 0.000 0.288 106 I C -0.586 175.403 176.117 -0.215 0.000 0.999 106 I CA -0.465 60.742 61.300 -0.155 0.000 1.129 106 I CB 1.606 39.602 38.000 -0.006 0.000 1.288 106 I HN 0.592 nan 8.210 nan 0.000 0.444 107 N N 6.182 124.590 118.700 -0.488 0.000 2.430 107 N HA 0.344 5.083 4.740 -0.003 0.000 0.292 107 N C -1.081 174.214 175.510 -0.358 0.000 1.051 107 N CA -0.287 52.443 53.050 -0.535 0.000 0.917 107 N CB 1.718 39.532 38.487 -1.123 0.000 1.164 107 N HN 0.616 nan 8.380 nan 0.000 0.484 108 E N 1.996 122.123 120.200 -0.121 0.000 2.210 108 E HA 0.347 4.695 4.350 -0.003 0.000 0.266 108 E C -1.089 175.519 176.600 0.014 0.000 0.883 108 E CA -0.639 55.743 56.400 -0.030 0.000 0.761 108 E CB 2.354 32.072 29.700 0.030 0.000 1.156 108 E HN 0.398 nan 8.360 nan 0.000 0.412 109 K N 2.306 122.719 120.400 0.022 0.000 2.550 109 K HA 0.133 4.451 4.320 -0.003 0.000 0.252 109 K C -1.273 175.349 176.600 0.037 0.000 0.943 109 K CA -0.415 55.896 56.287 0.039 0.000 0.806 109 K CB 1.232 33.762 32.500 0.051 0.000 1.289 109 K HN 0.488 nan 8.250 nan 0.000 0.435 110 D N 2.554 122.969 120.400 0.025 0.000 3.012 110 D HA -0.170 4.469 4.640 -0.003 0.000 0.222 110 D C 0.628 176.939 176.300 0.018 0.000 1.167 110 D CA 2.313 56.325 54.000 0.020 0.000 0.854 110 D CB -1.016 39.799 40.800 0.025 0.000 1.107 110 D HN 1.047 nan 8.370 nan 0.000 0.421 111 G N -1.132 107.677 108.800 0.014 0.000 2.196 111 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.268 111 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.268 111 G C 0.387 175.298 174.900 0.020 0.000 0.975 111 G CA 0.967 46.073 45.100 0.010 0.000 0.648 111 G HN 0.492 nan 8.290 nan 0.000 0.538 112 K N 0.194 120.614 120.400 0.034 0.000 2.098 112 K HA 0.681 4.999 4.320 -0.003 0.000 0.261 112 K C 0.007 176.638 176.600 0.051 0.000 0.987 112 K CA -0.096 56.222 56.287 0.052 0.000 0.916 112 K CB 1.692 34.236 32.500 0.074 0.000 1.039 112 K HN 0.175 nan 8.250 nan 0.000 0.455 113 T N 0.974 115.566 114.554 0.064 0.000 2.901 113 T HA 0.763 5.112 4.350 -0.003 0.000 0.293 113 T C -1.574 173.201 174.700 0.126 0.000 1.084 113 T CA -0.722 61.385 62.100 0.013 0.000 1.008 113 T CB 0.574 69.437 68.868 -0.007 0.000 1.170 113 T HN 0.445 nan 8.240 nan 0.000 0.509 114 F N 0.013 119.974 119.950 0.019 0.000 2.686 114 F HA 0.735 5.261 4.527 -0.003 0.000 0.311 114 F C -1.033 174.759 175.800 -0.013 0.000 1.128 114 F CA -1.216 56.788 58.000 0.007 0.000 0.946 114 F CB 1.206 40.205 39.000 -0.002 0.000 1.336 114 F HN 0.462 nan 8.300 nan 0.000 0.457 115 Q N 1.566 121.492 119.800 0.210 0.000 2.235 115 Q HA 0.696 5.034 4.340 -0.003 0.000 0.256 115 Q C -1.772 174.306 176.000 0.129 0.000 0.951 115 Q CA -1.193 54.625 55.803 0.025 0.000 0.890 115 Q CB 2.755 31.506 28.738 0.020 0.000 1.279 115 Q HN 0.693 nan 8.270 nan 0.000 0.444 116 L N 1.820 123.010 121.223 -0.055 0.000 2.381 116 L HA 0.578 4.917 4.340 -0.003 0.000 0.268 116 L C -1.448 175.366 176.870 -0.094 0.000 0.997 116 L CA -0.284 54.555 54.840 -0.003 0.000 0.818 116 L CB 1.984 44.051 42.059 0.014 0.000 1.310 116 L HN 0.640 nan 8.230 nan 0.000 0.416 117 M N 3.641 123.257 119.600 0.027 0.000 2.464 117 M HA 0.513 4.991 4.480 -0.003 0.000 0.308 117 M C -1.226 175.257 176.300 0.305 0.000 1.127 117 M CA -0.489 54.887 55.300 0.126 0.000 0.913 117 M CB 2.349 34.983 32.600 0.056 0.000 1.689 117 M HN 0.553 nan 8.290 nan 0.000 0.445 118 E N 2.317 122.669 120.200 0.253 0.000 2.292 118 E HA 0.532 4.881 4.350 -0.003 0.000 0.272 118 E C -1.690 174.753 176.600 -0.261 0.000 0.881 118 E CA -0.956 55.452 56.400 0.013 0.000 0.754 118 E CB 3.440 33.059 29.700 -0.136 0.000 1.201 118 E HN 0.399 nan 8.360 nan 0.000 0.425 119 L N 3.388 124.275 121.223 -0.562 0.000 2.298 119 L HA 0.414 4.752 4.340 -0.003 0.000 0.284 119 L C -1.762 175.091 176.870 -0.028 0.000 1.013 119 L CA -0.472 54.019 54.840 -0.581 0.000 0.824 119 L CB 0.302 41.687 42.059 -1.124 0.000 1.221 119 L HN 0.365 nan 8.230 nan 0.000 0.418 120 Y N 2.950 123.240 120.300 -0.017 0.000 2.487 120 Y HA 0.846 5.394 4.550 -0.003 0.000 0.337 120 Y C 0.716 176.823 175.900 0.345 0.000 1.076 120 Y CA -1.509 56.678 58.100 0.143 0.000 1.115 120 Y CB 2.007 40.501 38.460 0.057 0.000 1.235 120 Y HN 0.667 nan 8.280 nan 0.000 0.468 121 G N 1.208 110.416 108.800 0.681 0.000 2.481 121 G HA2 0.418 4.377 3.960 -0.003 0.000 0.315 121 G HA3 0.418 4.377 3.960 -0.003 0.000 0.315 121 G C 0.202 175.470 174.900 0.614 0.000 1.231 121 G CA -0.782 44.679 45.100 0.602 0.000 0.968 121 G HN 0.423 nan 8.290 nan 0.000 0.482 122 R N -0.155 120.497 120.500 0.253 0.000 2.235 122 R HA 0.087 4.425 4.340 -0.003 0.000 0.213 122 R C 0.702 177.103 176.300 0.168 0.000 1.059 122 R CA 0.737 56.826 56.100 -0.018 0.000 0.997 122 R CB -0.099 30.067 30.300 -0.224 0.000 0.884 122 R HN 0.480 nan 8.270 nan 0.000 0.462 123 K N -1.477 118.956 120.400 0.054 0.000 2.313 123 K HA 0.488 4.806 4.320 -0.003 0.000 0.235 123 K C 0.559 176.760 176.600 -0.665 0.000 1.035 123 K CA -0.204 55.916 56.287 -0.279 0.000 0.868 123 K CB 1.318 33.709 32.500 -0.181 0.000 1.232 123 K HN -0.204 nan 8.250 nan 0.000 0.459 124 A N 0.308 122.474 122.820 -1.090 0.000 2.168 124 A HA -0.053 4.265 4.320 -0.003 0.000 0.215 124 A C 0.157 177.546 177.584 -0.324 0.000 1.152 124 A CA 1.361 52.823 52.037 -0.958 0.000 0.716 124 A CB -0.226 18.314 19.000 -0.767 0.000 0.794 124 A HN 0.625 nan 8.150 nan 0.000 0.465 125 D N -2.174 118.101 120.400 -0.209 0.000 2.579 125 D HA 0.688 5.326 4.640 -0.003 0.000 0.257 125 D C -1.267 175.017 176.300 -0.028 0.000 1.176 125 D CA -0.294 53.657 54.000 -0.082 0.000 0.914 125 D CB 1.384 42.140 40.800 -0.074 0.000 1.431 125 D HN 0.032 nan 8.370 nan 0.000 0.454 126 L N 1.502 122.729 121.223 0.006 0.000 2.371 126 L HA 0.440 4.778 4.340 -0.003 0.000 0.262 126 L C -0.056 176.823 176.870 0.015 0.000 1.006 126 L CA -1.131 53.729 54.840 0.033 0.000 0.818 126 L CB 1.947 44.041 42.059 0.059 0.000 1.354 126 L HN 0.464 nan 8.230 nan 0.000 0.415 127 N N -0.506 118.205 118.700 0.019 0.000 2.354 127 N HA 0.055 4.793 4.740 -0.003 0.000 0.246 127 N C 0.440 175.954 175.510 0.006 0.000 1.285 127 N CA -0.219 52.837 53.050 0.010 0.000 0.925 127 N CB 0.569 39.064 38.487 0.013 0.000 1.174 127 N HN 0.498 nan 8.380 nan 0.000 0.478 128 S N -1.049 114.655 115.700 0.006 0.000 2.402 128 S HA -0.170 4.298 4.470 -0.003 0.000 0.229 128 S C 1.151 175.755 174.600 0.006 0.000 1.021 128 S CA 0.943 59.148 58.200 0.009 0.000 0.974 128 S CB -0.494 62.711 63.200 0.009 0.000 0.800 128 S HN 0.783 nan 8.310 nan 0.000 0.484 129 D N 1.969 122.368 120.400 -0.001 0.000 2.097 129 D HA -0.096 4.543 4.640 -0.003 0.000 0.195 129 D C 1.772 178.055 176.300 -0.029 0.000 0.989 129 D CA 1.092 55.086 54.000 -0.011 0.000 0.827 129 D CB -0.278 40.515 40.800 -0.011 0.000 0.966 129 D HN 0.380 nan 8.370 nan 0.000 0.456 130 I N 0.391 120.931 120.570 -0.051 0.000 2.179 130 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 130 I C 2.620 178.717 176.117 -0.034 0.000 1.088 130 I CA 1.025 62.258 61.300 -0.111 0.000 1.357 130 I CB -0.159 37.753 38.000 -0.147 0.000 1.051 130 I HN -0.041 nan 8.210 nan 0.000 0.409 131 K N 0.261 120.665 120.400 0.007 0.000 2.063 131 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 131 K C 2.122 178.789 176.600 0.112 0.000 1.048 131 K CA 1.544 57.871 56.287 0.067 0.000 0.928 131 K CB -0.166 32.364 32.500 0.051 0.000 0.713 131 K HN 0.102 nan 8.250 nan 0.000 0.442 132 E N 1.594 121.829 120.200 0.058 0.000 2.106 132 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 132 E C 1.487 178.113 176.600 0.043 0.000 0.984 132 E CA 1.527 57.956 56.400 0.049 0.000 0.806 132 E CB 0.096 29.811 29.700 0.024 0.000 0.750 132 E HN 0.145 nan 8.360 nan 0.000 0.458 133 K N -0.786 119.631 120.400 0.027 0.000 2.057 133 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 133 K C 2.061 178.693 176.600 0.053 0.000 1.049 133 K CA 1.309 57.602 56.287 0.011 0.000 0.931 133 K CB -0.377 32.099 32.500 -0.040 0.000 0.714 133 K HN 0.148 nan 8.250 nan 0.000 0.440 134 F N 1.379 121.297 119.950 -0.054 0.000 2.102 134 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 134 F C 1.895 177.700 175.800 0.007 0.000 1.105 134 F CA 1.166 59.151 58.000 -0.024 0.000 1.239 134 F CB -0.280 38.708 39.000 -0.021 0.000 0.991 134 F HN -0.274 nan 8.300 nan 0.000 0.474 135 V N 0.698 120.644 119.914 0.053 0.000 2.332 135 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 135 V C 2.521 178.557 176.094 -0.096 0.000 1.055 135 V CA 1.949 64.223 62.300 -0.043 0.000 1.038 135 V CB -0.673 31.181 31.823 0.051 0.000 0.651 135 V HN 0.213 nan 8.190 nan 0.000 0.450 136 K N -0.127 120.241 120.400 -0.055 0.000 2.057 136 K HA -0.030 4.288 4.320 -0.003 0.000 0.207 136 K C 2.056 178.616 176.600 -0.066 0.000 1.049 136 K CA 1.240 57.499 56.287 -0.047 0.000 0.931 136 K CB -0.716 31.769 32.500 -0.026 0.000 0.714 136 K HN 0.384 nan 8.250 nan 0.000 0.440 137 L N 0.267 121.433 121.223 -0.095 0.000 2.083 137 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 137 L C 2.563 179.410 176.870 -0.037 0.000 1.083 137 L CA 0.939 55.743 54.840 -0.059 0.000 0.752 137 L CB -0.442 41.574 42.059 -0.072 0.000 0.899 137 L HN 0.150 nan 8.230 nan 0.000 0.433 138 C N -0.307 118.838 119.300 -0.259 0.000 2.413 138 C HA -0.214 4.245 4.460 -0.003 0.000 0.276 138 C C 2.759 177.735 174.990 -0.024 0.000 1.236 138 C CA 1.213 60.116 59.018 -0.191 0.000 1.735 138 C CB -0.767 26.778 27.740 -0.324 0.000 2.031 138 C HN 0.573 nan 8.230 nan 0.000 0.474 139 E N 0.904 121.077 120.200 -0.045 0.000 2.118 139 E HA -0.253 4.096 4.350 -0.003 0.000 0.195 139 E C 1.826 178.416 176.600 -0.017 0.000 0.992 139 E CA 1.354 57.743 56.400 -0.019 0.000 0.804 139 E CB -0.189 29.495 29.700 -0.026 0.000 0.741 139 E HN 0.658 nan 8.360 nan 0.000 0.458 140 E N -0.880 119.300 120.200 -0.033 0.000 2.265 140 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 140 E C 0.927 177.393 176.600 -0.224 0.000 0.996 140 E CA 0.863 57.195 56.400 -0.113 0.000 0.832 140 E CB -0.011 29.608 29.700 -0.134 0.000 0.756 140 E HN 0.457 nan 8.360 nan 0.000 0.491 141 H N -1.405 117.646 119.070 -0.032 0.000 2.505 141 H HA 0.242 4.796 4.556 -0.004 0.000 0.289 141 H C 0.933 176.275 175.328 0.023 0.000 1.052 141 H CA 0.416 56.467 56.048 0.005 0.000 1.156 141 H CB 0.975 30.768 29.762 0.051 0.000 1.507 141 H HN 0.226 nan 8.280 nan 0.000 0.548 142 G N 0.952 109.796 108.800 0.073 0.000 2.148 142 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.254 142 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.254 142 G C 0.109 175.045 174.900 0.060 0.000 0.981 142 G CA 0.123 45.257 45.100 0.056 0.000 0.670 142 G HN 0.391 nan 8.290 nan 0.000 0.528 143 I N 2.300 122.907 120.570 0.062 0.000 2.297 143 I HA 0.380 4.549 4.170 -0.003 0.000 0.291 143 I C 1.337 177.462 176.117 0.013 0.000 1.033 143 I CA -1.006 60.317 61.300 0.039 0.000 1.253 143 I CB 0.623 38.640 38.000 0.030 0.000 1.396 143 I HN 0.311 nan 8.210 nan 0.000 0.476 144 I N 3.822 124.402 120.570 0.016 0.000 2.945 144 I HA 0.187 4.355 4.170 -0.003 0.000 0.292 144 I C 1.552 177.676 176.117 0.011 0.000 1.093 144 I CA -0.629 60.678 61.300 0.010 0.000 1.336 144 I CB 0.804 38.811 38.000 0.011 0.000 1.435 144 I HN 0.674 nan 8.210 nan 0.000 0.593 145 K N 1.926 122.333 120.400 0.011 0.000 2.147 145 K HA -0.149 4.169 4.320 -0.003 0.000 0.205 145 K C 1.144 177.760 176.600 0.026 0.000 1.049 145 K CA 1.823 58.122 56.287 0.019 0.000 0.936 145 K CB -0.241 32.269 32.500 0.017 0.000 0.722 145 K HN 0.727 nan 8.250 nan 0.000 0.446 146 E N 1.035 121.247 120.200 0.020 0.000 2.418 146 E HA -0.024 4.324 4.350 -0.003 0.000 0.197 146 E C 0.427 177.041 176.600 0.024 0.000 1.026 146 E CA 0.701 57.114 56.400 0.021 0.000 0.862 146 E CB -0.045 29.664 29.700 0.014 0.000 0.799 146 E HN 0.463 nan 8.360 nan 0.000 0.518 147 N N 0.101 118.816 118.700 0.026 0.000 2.273 147 N HA 0.196 4.934 4.740 -0.003 0.000 0.231 147 N C -0.638 174.901 175.510 0.048 0.000 1.134 147 N CA -0.047 53.019 53.050 0.027 0.000 0.856 147 N CB 0.689 39.187 38.487 0.018 0.000 1.068 147 N HN 0.065 nan 8.380 nan 0.000 0.510 148 I N 1.773 122.381 120.570 0.064 0.000 2.389 148 I HA 0.383 4.552 4.170 -0.003 0.000 0.288 148 I C -0.516 175.662 176.117 0.101 0.000 0.999 148 I CA -0.571 60.795 61.300 0.110 0.000 1.129 148 I CB 1.750 39.828 38.000 0.129 0.000 1.288 148 I HN -0.171 nan 8.210 nan 0.000 0.444 149 I N 4.896 125.531 120.570 0.109 0.000 2.354 149 I HA 0.211 4.379 4.170 -0.003 0.000 0.292 149 I C -0.220 175.954 176.117 0.095 0.000 0.989 149 I CA -0.511 60.842 61.300 0.088 0.000 1.188 149 I CB 1.579 39.626 38.000 0.079 0.000 1.342 149 I HN 0.502 nan 8.210 nan 0.000 0.457 150 D N 7.054 127.497 120.400 0.073 0.000 2.393 150 D HA 0.172 4.810 4.640 -0.003 0.000 0.232 150 D C 0.860 177.189 176.300 0.049 0.000 1.192 150 D CA -0.025 54.010 54.000 0.059 0.000 0.882 150 D CB 1.000 41.826 40.800 0.044 0.000 1.038 150 D HN 0.460 nan 8.370 nan 0.000 0.499 151 L N 2.722 123.983 121.223 0.063 0.000 2.465 151 L HA -0.098 4.241 4.340 -0.003 0.000 0.224 151 L C 2.409 179.274 176.870 -0.007 0.000 1.145 151 L CA 0.986 55.859 54.840 0.054 0.000 0.834 151 L CB -0.464 41.668 42.059 0.121 0.000 0.944 151 L HN 0.450 nan 8.230 nan 0.000 0.451 152 T N -3.182 111.372 114.554 -0.001 0.000 3.007 152 T HA -0.148 4.200 4.350 -0.003 0.000 0.270 152 T C 1.312 175.990 174.700 -0.036 0.000 1.107 152 T CA 0.806 62.890 62.100 -0.027 0.000 1.118 152 T CB -0.151 68.704 68.868 -0.022 0.000 0.889 152 T HN 0.173 nan 8.240 nan 0.000 0.506 153 K N 2.127 122.513 120.400 -0.022 0.000 2.681 153 K HA 0.298 4.616 4.320 -0.003 0.000 0.211 153 K C 0.339 176.923 176.600 -0.027 0.000 1.075 153 K CA -0.209 56.065 56.287 -0.023 0.000 1.141 153 K CB 0.846 33.342 32.500 -0.008 0.000 0.896 153 K HN 0.638 nan 8.250 nan 0.000 0.470 154 T N -3.476 111.047 114.554 -0.052 0.000 2.804 154 T HA 0.291 4.639 4.350 -0.003 0.000 0.290 154 T C -0.831 173.785 174.700 -0.141 0.000 1.099 154 T CA -1.076 60.985 62.100 -0.065 0.000 1.011 154 T CB 1.114 69.963 68.868 -0.032 0.000 1.291 154 T HN -0.078 nan 8.240 nan 0.000 0.523 155 N N 0.341 118.950 118.700 -0.152 0.000 2.399 155 N HA 0.232 4.971 4.740 -0.003 0.000 0.259 155 N C 0.437 175.611 175.510 -0.560 0.000 1.160 155 N CA -0.340 52.572 53.050 -0.231 0.000 0.946 155 N CB 0.185 38.598 38.487 -0.125 0.000 1.156 155 N HN 0.554 nan 8.380 nan 0.000 0.489 156 R N 2.251 122.348 120.500 -0.671 0.000 2.427 156 R HA 0.178 4.517 4.340 -0.003 0.000 0.262 156 R C 0.080 175.989 176.300 -0.653 0.000 0.943 156 R CA -0.128 55.244 56.100 -1.215 0.000 1.081 156 R CB -0.345 29.588 30.300 -0.611 0.000 1.166 156 R HN 0.645 nan 8.270 nan 0.000 0.534 157 c N 0.655 119.035 118.600 -0.367 0.000 4.356 157 c HA -0.152 4.416 4.570 -0.003 0.000 0.296 157 c C 1.748 175.687 174.090 -0.250 0.000 1.424 157 c CA -0.074 56.122 56.329 -0.222 0.000 2.000 157 c CB -2.692 39.744 42.510 -0.123 0.000 1.262 157 c HN 0.593 nan 8.230 nan 0.000 0.789 158 L N 0.644 121.762 121.223 -0.176 0.000 2.131 158 L HA -0.200 4.139 4.340 -0.003 0.000 0.210 158 L C 2.607 179.413 176.870 -0.106 0.000 1.092 158 L CA 2.403 57.187 54.840 -0.094 0.000 0.759 158 L CB -0.479 41.570 42.059 -0.016 0.000 0.903 158 L HN 0.710 nan 8.230 nan 0.000 0.435 159 K N 0.610 120.944 120.400 -0.110 0.000 2.360 159 K HA -0.103 4.216 4.320 -0.003 0.000 0.201 159 K C 1.794 178.326 176.600 -0.112 0.000 1.046 159 K CA 1.321 57.556 56.287 -0.086 0.000 0.945 159 K CB -0.227 32.233 32.500 -0.067 0.000 0.750 159 K HN 0.219 nan 8.250 nan 0.000 0.464 160 A N 1.370 124.063 122.820 -0.213 0.000 2.178 160 A HA 0.097 4.415 4.320 -0.003 0.000 0.211 160 A C 0.820 178.263 177.584 -0.235 0.000 1.157 160 A CA -0.192 51.691 52.037 -0.256 0.000 0.780 160 A CB -0.162 18.586 19.000 -0.419 0.000 0.828 160 A HN 0.207 nan 8.150 nan 0.000 0.476 161 R N 0.000 120.369 120.500 -0.219 0.000 2.786 161 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 161 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 161 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535