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 2gec_1_B DATA FIRST_RESID 22 DATA SEQUENCE PRPPKVGSSG NASWFQAIKA KKLNSPQPKF EGSGVPDNEN LKTSQQHGYW DATA SEQUENCE RRQARFKPGK GRRKPVPDAW YFYYTGTGPA ADLNWGDSQD GIVWVAAKGA DATA SEQUENCE DVKSRSNQGT RDPDKFDQYP LRFSDGGPDG NFRWDFIPL 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.300 177.300 0.001 0.000 1.155 22 P CA 0.000 63.100 63.100 0.001 0.000 0.800 22 P CB 0.000 31.701 31.700 0.001 0.000 0.726 23 R N 1.615 122.116 120.500 0.001 0.000 2.738 23 R HA 0.454 4.784 4.340 -0.016 0.000 0.268 23 R C -1.925 174.376 176.300 0.001 0.000 1.062 23 R CA -0.923 55.177 56.100 0.001 0.000 1.158 23 R CB -0.360 29.941 30.300 0.001 0.000 1.046 23 R HN 0.261 nan 8.270 nan 0.000 0.493 24 P HA 0.247 nan 4.420 nan 0.000 0.277 24 P C -2.444 174.857 177.300 0.001 0.000 1.271 24 P CA -1.253 61.847 63.100 0.000 0.000 0.795 24 P CB -0.452 31.247 31.700 -0.001 0.000 1.101 25 P HA 0.245 nan 4.420 nan 0.000 0.268 25 P C -0.600 176.701 177.300 0.002 0.000 1.208 25 P CA 0.182 63.283 63.100 0.003 0.000 0.777 25 P CB 0.214 31.916 31.700 0.003 0.000 0.875 26 K N 1.406 121.808 120.400 0.003 0.000 2.559 26 K HA 0.329 4.640 4.320 -0.016 0.000 0.249 26 K C -0.084 176.518 176.600 0.003 0.000 0.958 26 K CA -0.340 55.949 56.287 0.002 0.000 0.901 26 K CB 0.530 33.032 32.500 0.003 0.000 1.124 26 K HN 0.086 nan 8.250 nan 0.000 0.437 27 V N 2.115 122.029 119.914 0.001 0.000 2.672 27 V HA 0.244 4.354 4.120 -0.016 0.000 0.242 27 V C 1.278 177.372 176.094 -0.001 0.000 1.059 27 V CA 0.866 63.168 62.300 0.002 0.000 1.081 27 V CB 0.018 31.841 31.823 0.001 0.000 0.752 27 V HN 0.808 nan 8.190 nan 0.000 0.472 28 G N 0.088 108.884 108.800 -0.007 0.000 2.651 28 G HA2 0.192 4.142 3.960 -0.016 0.000 0.260 28 G HA3 0.192 4.142 3.960 -0.016 0.000 0.260 28 G C 0.969 175.859 174.900 -0.017 0.000 1.216 28 G CA 0.494 45.585 45.100 -0.014 0.000 0.913 28 G HN 0.471 nan 8.290 nan 0.000 0.535 29 S N -0.480 115.203 115.700 -0.029 0.000 2.894 29 S HA 0.066 4.526 4.470 -0.016 0.000 0.231 29 S C 1.441 176.013 174.600 -0.046 0.000 0.971 29 S CA 0.802 58.978 58.200 -0.040 0.000 1.005 29 S CB -0.959 62.201 63.200 -0.066 0.000 0.799 29 S HN 1.555 nan 8.310 nan 0.000 0.527 30 S N 0.877 116.556 115.700 -0.035 0.000 2.822 30 S HA -0.226 4.234 4.470 -0.016 0.000 0.596 30 S C 0.925 175.499 174.600 -0.044 0.000 3.135 30 S CA 1.293 59.472 58.200 -0.034 0.000 3.946 30 S CB -1.610 61.573 63.200 -0.028 0.000 0.897 30 S HN 1.446 nan 8.310 nan 0.000 1.485 31 G N 1.465 110.239 108.800 -0.042 0.000 3.882 31 G HA2 0.371 4.321 3.960 -0.016 0.000 0.283 31 G HA3 0.371 4.321 3.960 -0.016 0.000 0.283 31 G C -0.016 174.847 174.900 -0.062 0.000 1.283 31 G CA -0.228 44.841 45.100 -0.051 0.000 1.402 31 G HN 0.588 nan 8.290 nan 0.000 0.618 32 N N 0.686 119.342 118.700 -0.072 0.000 2.340 32 N HA 0.454 5.185 4.740 -0.016 0.000 0.236 32 N C 0.536 175.980 175.510 -0.110 0.000 1.296 32 N CA 0.461 53.447 53.050 -0.107 0.000 0.896 32 N CB 1.022 39.434 38.487 -0.124 0.000 1.127 32 N HN 0.381 nan 8.380 nan 0.000 0.442 33 A N -0.353 122.363 122.820 -0.173 0.000 2.347 33 A HA 0.589 4.900 4.320 -0.016 0.000 0.301 33 A C 0.048 177.496 177.584 -0.226 0.000 1.163 33 A CA -0.608 51.328 52.037 -0.167 0.000 0.860 33 A CB 0.544 19.430 19.000 -0.189 0.000 1.367 33 A HN 0.523 nan 8.150 nan 0.000 0.461 34 S N -1.554 113.942 115.700 -0.340 0.000 2.568 34 S HA 0.044 4.504 4.470 -0.016 0.000 0.282 34 S C 0.605 174.974 174.600 -0.386 0.000 1.338 34 S CA 0.125 57.960 58.200 -0.607 0.000 1.045 34 S CB -0.115 62.758 63.200 -0.545 0.000 0.873 34 S HN 0.526 nan 8.310 nan 0.000 0.516 35 W N 2.918 124.009 121.300 -0.348 0.000 2.374 35 W HA 0.094 4.743 4.660 -0.017 0.000 0.288 35 W C 0.310 176.552 176.519 -0.461 0.000 1.218 35 W CA -0.036 57.008 57.345 -0.501 0.000 1.245 35 W CB -0.061 28.874 29.460 -0.874 0.000 1.126 35 W HN 0.503 nan 8.180 nan 0.000 0.545 36 F N 0.353 120.394 119.950 0.153 0.000 2.523 36 F HA 0.227 4.745 4.527 -0.014 0.000 0.329 36 F C 0.798 176.673 175.800 0.125 0.000 1.061 36 F CA -1.642 56.432 58.000 0.122 0.000 0.967 36 F CB 0.441 39.426 39.000 -0.025 0.000 1.218 36 F HN -0.261 nan 8.300 nan 0.000 0.480 37 Q N 1.574 121.557 119.800 0.305 0.000 2.479 37 Q HA 0.433 4.763 4.340 -0.016 0.000 0.267 37 Q C -0.305 175.792 176.000 0.161 0.000 1.071 37 Q CA -0.551 55.387 55.803 0.225 0.000 0.935 37 Q CB 0.514 29.356 28.738 0.172 0.000 1.295 37 Q HN 0.737 nan 8.270 nan 0.000 0.476 38 A N 2.462 125.285 122.820 0.006 0.000 2.346 38 A HA 0.449 4.759 4.320 -0.016 0.000 0.252 38 A C 0.319 177.925 177.584 0.036 0.000 1.089 38 A CA -0.670 51.215 52.037 -0.254 0.000 0.797 38 A CB 0.002 18.618 19.000 -0.639 0.000 1.047 38 A HN 0.774 nan 8.150 nan 0.000 0.494 39 I N -1.847 118.776 120.570 0.088 0.000 2.488 39 I HA 0.660 4.820 4.170 -0.016 0.000 0.299 39 I C -0.469 175.853 176.117 0.342 0.000 0.984 39 I CA -0.703 60.707 61.300 0.182 0.000 1.250 39 I CB 1.493 39.404 38.000 -0.148 0.000 1.389 39 I HN 0.488 nan 8.210 nan 0.000 0.488 40 K N 4.534 125.197 120.400 0.438 0.000 2.324 40 K HA 0.697 5.007 4.320 -0.016 0.000 0.253 40 K C -0.592 176.120 176.600 0.186 0.000 0.932 40 K CA -0.828 55.652 56.287 0.322 0.000 0.799 40 K CB 2.275 34.889 32.500 0.190 0.000 1.154 40 K HN 0.834 nan 8.250 nan 0.000 0.425 41 A N 2.053 124.888 122.820 0.025 0.000 2.445 41 A HA 0.084 4.394 4.320 -0.016 0.000 0.242 41 A C 0.484 177.882 177.584 -0.310 0.000 1.075 41 A CA 0.078 51.808 52.037 -0.511 0.000 0.777 41 A CB 0.262 19.132 19.000 -0.216 0.000 1.013 41 A HN 0.848 nan 8.150 nan 0.000 0.493 42 K N 0.174 120.346 120.400 -0.381 0.000 2.365 42 K HA 0.043 4.353 4.320 -0.016 0.000 0.197 42 K C 0.157 176.669 176.600 -0.146 0.000 1.042 42 K CA 0.806 56.971 56.287 -0.205 0.000 0.987 42 K CB 0.086 32.467 32.500 -0.199 0.000 0.779 42 K HN 0.463 nan 8.250 nan 0.000 0.484 43 K N 0.261 120.567 120.400 -0.157 0.000 2.444 43 K HA 0.273 4.583 4.320 -0.016 0.000 0.252 43 K C 0.809 177.369 176.600 -0.067 0.000 0.993 43 K CA -0.511 55.720 56.287 -0.094 0.000 0.847 43 K CB 1.352 33.800 32.500 -0.087 0.000 1.340 43 K HN -0.141 nan 8.250 nan 0.000 0.446 44 L N 1.000 122.200 121.223 -0.038 0.000 2.275 44 L HA -0.169 4.161 4.340 -0.016 0.000 0.215 44 L C 1.036 177.904 176.870 -0.005 0.000 1.119 44 L CA 1.212 56.041 54.840 -0.019 0.000 0.790 44 L CB -0.317 41.737 42.059 -0.008 0.000 0.919 44 L HN 0.570 nan 8.230 nan 0.000 0.443 45 N N -1.974 116.719 118.700 -0.012 0.000 2.282 45 N HA 0.023 4.753 4.740 -0.016 0.000 0.240 45 N C -0.025 175.481 175.510 -0.006 0.000 1.182 45 N CA -0.264 52.788 53.050 0.002 0.000 0.874 45 N CB 0.092 38.581 38.487 0.003 0.000 1.126 45 N HN -0.131 nan 8.380 nan 0.000 0.516 46 S N 2.260 117.938 115.700 -0.036 0.000 2.568 46 S HA 0.260 4.720 4.470 -0.016 0.000 0.282 46 S C -2.008 172.610 174.600 0.029 0.000 1.338 46 S CA -0.458 57.699 58.200 -0.072 0.000 1.045 46 S CB 0.392 63.443 63.200 -0.249 0.000 0.873 46 S HN 0.310 nan 8.310 nan 0.000 0.516 47 P HA 0.098 nan 4.420 nan 0.000 0.272 47 P C -0.417 176.980 177.300 0.162 0.000 1.254 47 P CA -0.598 62.550 63.100 0.080 0.000 0.795 47 P CB 0.213 31.930 31.700 0.028 0.000 1.022 48 Q N 1.076 120.932 119.800 0.094 0.000 2.432 48 Q HA 0.190 4.520 4.340 -0.016 0.000 0.264 48 Q C -2.093 173.642 176.000 -0.441 0.000 1.035 48 Q CA -1.557 54.154 55.803 -0.154 0.000 0.908 48 Q CB -0.750 27.902 28.738 -0.143 0.000 1.280 48 Q HN 0.313 nan 8.270 nan 0.000 0.455 49 P HA 0.012 nan 4.420 nan 0.000 0.268 49 P C -1.195 175.504 177.300 -1.000 0.000 1.205 49 P CA 0.249 62.505 63.100 -1.408 0.000 0.771 49 P CB 0.676 30.999 31.700 -2.295 0.000 0.858 50 K N 2.270 122.119 120.400 -0.918 0.000 2.259 50 K HA 0.552 4.862 4.320 -0.016 0.000 0.252 50 K C -0.830 175.268 176.600 -0.838 0.000 0.936 50 K CA -0.513 55.410 56.287 -0.607 0.000 0.810 50 K CB 1.411 33.730 32.500 -0.302 0.000 1.143 50 K HN 0.338 nan 8.250 nan 0.000 0.427 51 F N 1.630 121.472 119.950 -0.179 0.000 2.513 51 F HA 0.217 4.739 4.527 -0.010 0.000 0.358 51 F C 0.909 176.669 175.800 -0.067 0.000 1.118 51 F CA -0.654 57.249 58.000 -0.161 0.000 1.037 51 F CB 1.635 40.557 39.000 -0.131 0.000 1.276 51 F HN 0.592 nan 8.300 nan 0.000 0.446 52 E N 1.474 121.706 120.200 0.053 0.000 2.152 52 E HA 0.049 4.389 4.350 -0.016 0.000 0.192 52 E C 1.652 178.300 176.600 0.079 0.000 0.983 52 E CA 0.893 57.325 56.400 0.053 0.000 0.818 52 E CB 0.185 29.890 29.700 0.008 0.000 0.758 52 E HN 0.758 nan 8.360 nan 0.000 0.467 53 G N -0.473 108.381 108.800 0.089 0.000 2.945 53 G HA2 0.136 4.086 3.960 -0.016 0.000 0.156 53 G HA3 0.136 4.086 3.960 -0.016 0.000 0.156 53 G C 1.029 176.003 174.900 0.124 0.000 1.375 53 G CA 0.253 45.408 45.100 0.091 0.000 1.039 53 G HN 0.221 nan 8.290 nan 0.000 0.586 54 S N -1.360 114.404 115.700 0.108 0.000 2.357 54 S HA 0.203 4.663 4.470 -0.016 0.000 0.221 54 S C 2.100 176.740 174.600 0.065 0.000 1.031 54 S CA 1.641 59.905 58.200 0.106 0.000 0.982 54 S CB -0.620 62.637 63.200 0.095 0.000 0.853 54 S HN 2.342 nan 8.310 nan 0.000 0.458 55 G N 0.293 109.115 108.800 0.037 0.000 2.155 55 G HA2 -0.222 3.729 3.960 -0.016 0.000 0.257 55 G HA3 -0.222 3.729 3.960 -0.016 0.000 0.257 55 G C 0.043 174.947 174.900 0.007 0.000 0.983 55 G CA 0.287 45.253 45.100 -0.223 0.000 0.676 55 G HN 0.870 nan 8.290 nan 0.000 0.528 56 V N 1.657 121.589 119.914 0.030 0.000 2.394 56 V HA 0.477 4.587 4.120 -0.016 0.000 0.282 56 V C -1.508 174.392 176.094 -0.322 0.000 1.031 56 V CA -1.719 60.431 62.300 -0.250 0.000 0.881 56 V CB 1.754 33.520 31.823 -0.096 0.000 0.982 56 V HN 0.090 nan 8.190 nan 0.000 0.451 57 P HA 0.130 nan 4.420 nan 0.000 0.269 57 P C -0.674 176.282 177.300 -0.573 0.000 1.215 57 P CA -0.349 62.144 63.100 -1.011 0.000 0.780 57 P CB 0.421 31.005 31.700 -1.859 0.000 0.898 58 D N 1.412 121.573 120.400 -0.398 0.000 2.443 58 D HA 0.187 4.818 4.640 -0.016 0.000 0.239 58 D C 0.261 176.519 176.300 -0.070 0.000 1.136 58 D CA 1.116 55.016 54.000 -0.166 0.000 0.879 58 D CB -0.278 40.463 40.800 -0.099 0.000 1.195 58 D HN 0.252 nan 8.370 nan 0.000 0.443 59 N N 1.037 119.727 118.700 -0.018 0.000 2.976 59 N HA -0.019 4.711 4.740 -0.016 0.000 0.249 59 N C -0.485 174.999 175.510 -0.044 0.000 1.258 59 N CA -0.269 52.785 53.050 0.007 0.000 0.864 59 N CB 0.656 39.208 38.487 0.108 0.000 1.551 59 N HN 0.233 nan 8.380 nan 0.000 0.607 60 E N 1.202 121.367 120.200 -0.057 0.000 2.511 60 E HA 0.033 4.373 4.350 -0.016 0.000 0.196 60 E C 0.569 177.119 176.600 -0.083 0.000 1.066 60 E CA 0.316 56.682 56.400 -0.056 0.000 0.871 60 E CB 0.045 29.719 29.700 -0.044 0.000 0.863 60 E HN 0.615 nan 8.360 nan 0.000 0.520 61 N N 0.234 118.858 118.700 -0.126 0.000 2.364 61 N HA -0.066 4.665 4.740 -0.016 0.000 0.183 61 N C 0.049 175.480 175.510 -0.132 0.000 1.022 61 N CA 0.457 53.417 53.050 -0.150 0.000 0.883 61 N CB 0.180 38.531 38.487 -0.227 0.000 0.965 61 N HN 0.045 nan 8.380 nan 0.000 0.438 62 L N 0.757 121.910 121.223 -0.118 0.000 2.334 62 L HA 0.393 4.723 4.340 -0.016 0.000 0.276 62 L C -0.162 176.673 176.870 -0.059 0.000 1.014 62 L CA -0.916 53.859 54.840 -0.109 0.000 0.815 62 L CB 1.836 43.817 42.059 -0.130 0.000 1.268 62 L HN -0.131 nan 8.230 nan 0.000 0.428 63 K N -0.098 120.275 120.400 -0.045 0.000 2.107 63 K HA 0.162 4.472 4.320 -0.016 0.000 0.251 63 K C 1.060 177.658 176.600 -0.004 0.000 1.012 63 K CA -0.214 56.060 56.287 -0.022 0.000 0.920 63 K CB 0.997 33.485 32.500 -0.020 0.000 1.033 63 K HN 0.551 nan 8.250 nan 0.000 0.478 64 T N -0.275 114.283 114.554 0.005 0.000 2.721 64 T HA -0.195 4.146 4.350 -0.016 0.000 0.268 64 T C 1.620 176.341 174.700 0.035 0.000 1.038 64 T CA 2.286 64.397 62.100 0.019 0.000 1.145 64 T CB -0.380 68.495 68.868 0.012 0.000 0.858 64 T HN 0.673 nan 8.240 nan 0.000 0.459 65 S N 0.379 116.094 115.700 0.026 0.000 2.442 65 S HA -0.064 4.396 4.470 -0.016 0.000 0.236 65 S C 1.879 176.546 174.600 0.113 0.000 1.007 65 S CA 0.831 59.054 58.200 0.038 0.000 0.965 65 S CB -0.403 62.806 63.200 0.015 0.000 0.773 65 S HN 0.724 nan 8.310 nan 0.000 0.504 66 Q N 0.115 119.970 119.800 0.091 0.000 2.319 66 Q HA 0.224 4.554 4.340 -0.016 0.000 0.202 66 Q C -0.006 176.011 176.000 0.029 0.000 0.896 66 Q CA 0.052 55.897 55.803 0.070 0.000 0.942 66 Q CB 0.253 28.964 28.738 -0.045 0.000 1.083 66 Q HN 0.417 nan 8.270 nan 0.000 0.510 67 Q N 1.954 121.839 119.800 0.142 0.000 2.681 67 Q HA 0.093 4.423 4.340 -0.016 0.000 0.222 67 Q C -0.753 175.417 176.000 0.283 0.000 1.258 67 Q CA 0.235 56.137 55.803 0.164 0.000 1.014 67 Q CB -0.040 28.762 28.738 0.107 0.000 1.384 67 Q HN 0.389 nan 8.270 nan 0.000 0.570 68 H N -1.716 117.564 119.070 0.350 0.000 3.064 68 H HA 0.790 5.335 4.556 -0.017 0.000 0.352 68 H C -0.666 175.042 175.328 0.633 0.000 1.260 68 H CA -0.564 55.748 56.048 0.439 0.000 1.160 68 H CB 1.498 31.381 29.762 0.200 0.000 1.879 68 H HN 0.404 nan 8.280 nan 0.000 0.544 69 G N 0.556 109.847 108.800 0.818 0.000 2.392 69 G HA2 0.348 4.298 3.960 -0.016 0.000 0.260 69 G HA3 0.348 4.298 3.960 -0.016 0.000 0.260 69 G C -2.169 172.905 174.900 0.289 0.000 1.226 69 G CA -0.361 45.001 45.100 0.437 0.000 0.913 69 G HN 0.892 nan 8.290 nan 0.000 0.483 70 Y N -2.302 117.708 120.300 -0.482 0.000 2.553 70 Y HA 0.797 5.337 4.550 -0.017 0.000 0.347 70 Y C -1.621 173.964 175.900 -0.525 0.000 1.019 70 Y CA -2.332 55.425 58.100 -0.571 0.000 1.032 70 Y CB 1.303 39.064 38.460 -1.165 0.000 1.284 70 Y HN 0.572 nan 8.280 nan 0.000 0.466 71 W N 3.005 124.304 121.300 -0.001 0.000 2.433 71 W HA 0.673 5.327 4.660 -0.010 0.000 0.315 71 W C -0.028 176.767 176.519 0.461 0.000 1.087 71 W CA -0.569 56.905 57.345 0.215 0.000 1.205 71 W CB 1.603 31.224 29.460 0.269 0.000 1.288 71 W HN 0.553 nan 8.180 nan 0.000 0.504 72 R N 3.608 124.490 120.500 0.638 0.000 2.494 72 R HA 0.467 4.797 4.340 -0.016 0.000 0.305 72 R C -0.153 176.199 176.300 0.086 0.000 0.959 72 R CA -1.009 55.328 56.100 0.396 0.000 0.864 72 R CB 1.231 31.756 30.300 0.375 0.000 1.159 72 R HN 0.610 nan 8.270 nan 0.000 0.446 73 R N 2.840 122.976 120.500 -0.606 0.000 2.491 73 R HA 0.013 4.343 4.340 -0.016 0.000 0.283 73 R C -0.863 175.225 176.300 -0.353 0.000 1.072 73 R CA 0.063 55.504 56.100 -1.098 0.000 1.048 73 R CB 0.882 30.316 30.300 -1.443 0.000 0.983 73 R HN 0.616 nan 8.270 nan 0.000 0.450 74 Q N 2.926 122.610 119.800 -0.194 0.000 2.325 74 Q HA 0.399 4.729 4.340 -0.016 0.000 0.262 74 Q C -1.064 174.860 176.000 -0.125 0.000 0.968 74 Q CA -0.524 55.251 55.803 -0.046 0.000 0.877 74 Q CB 1.835 30.677 28.738 0.175 0.000 1.253 74 Q HN 0.783 nan 8.270 nan 0.000 0.448 75 A N 4.484 127.225 122.820 -0.132 0.000 2.483 75 A HA 0.389 4.699 4.320 -0.016 0.000 0.238 75 A C -0.432 176.962 177.584 -0.317 0.000 1.070 75 A CA 0.172 52.066 52.037 -0.238 0.000 0.770 75 A CB 0.404 19.297 19.000 -0.178 0.000 1.008 75 A HN 0.857 nan 8.150 nan 0.000 0.497 76 R N -0.048 120.114 120.500 -0.565 0.000 2.725 76 R HA 0.676 5.006 4.340 -0.016 0.000 0.277 76 R C -1.773 174.051 176.300 -0.794 0.000 0.987 76 R CA -0.363 55.464 56.100 -0.455 0.000 0.901 76 R CB 1.851 32.059 30.300 -0.154 0.000 1.207 76 R HN 0.662 nan 8.270 nan 0.000 0.463 77 F N 0.645 120.616 119.950 0.035 0.000 2.626 77 F HA 0.505 5.024 4.527 -0.015 0.000 0.311 77 F C -0.277 175.541 175.800 0.029 0.000 1.088 77 F CA -0.972 57.045 58.000 0.027 0.000 0.949 77 F CB 2.021 41.033 39.000 0.020 0.000 1.322 77 F HN 0.351 nan 8.300 nan 0.000 0.461 78 K N 0.717 121.249 120.400 0.219 0.000 2.512 78 K HA 0.711 5.021 4.320 -0.016 0.000 0.263 78 K C -3.437 173.224 176.600 0.102 0.000 0.966 78 K CA -1.984 54.380 56.287 0.128 0.000 0.851 78 K CB 2.657 35.209 32.500 0.086 0.000 1.395 78 K HN 0.197 nan 8.250 nan 0.000 0.440 79 P HA 0.413 nan 4.420 nan 0.000 0.279 79 P C -0.274 177.051 177.300 0.042 0.000 1.252 79 P CA 0.072 63.202 63.100 0.049 0.000 0.811 79 P CB 1.516 33.239 31.700 0.038 0.000 1.035 80 G N 0.627 109.446 108.800 0.033 0.000 2.564 80 G HA2 0.051 4.001 3.960 -0.016 0.000 0.139 80 G HA3 0.051 4.001 3.960 -0.016 0.000 0.139 80 G C -1.313 173.600 174.900 0.022 0.000 1.147 80 G CA -0.737 44.380 45.100 0.028 0.000 1.031 80 G HN 0.398 nan 8.290 nan 0.000 0.482 81 K N 1.259 121.671 120.400 0.021 0.000 2.436 81 K HA 0.369 4.679 4.320 -0.016 0.000 0.282 81 K C 1.291 177.900 176.600 0.016 0.000 1.044 81 K CA 1.282 57.579 56.287 0.016 0.000 1.028 81 K CB 0.623 33.133 32.500 0.016 0.000 0.919 81 K HN 1.694 nan 8.250 nan 0.000 0.474 82 G N 3.087 111.893 108.800 0.011 0.000 2.990 82 G HA2 -0.387 3.563 3.960 -0.016 0.000 0.225 82 G HA3 -0.387 3.563 3.960 -0.016 0.000 0.225 82 G C 0.706 175.609 174.900 0.005 0.000 1.304 82 G CA 0.571 45.676 45.100 0.007 0.000 0.816 82 G HN 0.710 nan 8.290 nan 0.000 0.528 83 R N -2.141 118.365 120.500 0.009 0.000 4.097 83 R HA -0.015 4.315 4.340 -0.016 0.000 0.030 83 R C 0.526 176.835 176.300 0.015 0.000 0.825 83 R CA 0.068 56.171 56.100 0.006 0.000 2.747 83 R CB -0.299 29.996 30.300 -0.009 0.000 0.839 83 R HN 0.409 nan 8.270 nan 0.000 0.521 84 R N 3.303 123.803 120.500 -0.000 0.000 2.288 84 R HA 0.187 4.517 4.340 -0.016 0.000 0.330 84 R C -1.043 175.301 176.300 0.073 0.000 1.069 84 R CA 0.504 56.609 56.100 0.009 0.000 0.941 84 R CB 0.454 30.703 30.300 -0.086 0.000 0.998 84 R HN 0.110 nan 8.270 nan 0.000 0.452 85 K N 6.065 126.543 120.400 0.131 0.000 2.182 85 K HA 0.394 4.704 4.320 -0.016 0.000 0.262 85 K C -2.445 174.288 176.600 0.221 0.000 0.957 85 K CA -2.113 54.257 56.287 0.138 0.000 0.842 85 K CB 1.971 34.526 32.500 0.093 0.000 1.099 85 K HN 0.422 nan 8.250 nan 0.000 0.438 86 P HA 0.116 nan 4.420 nan 0.000 0.287 86 P C -0.899 176.411 177.300 0.017 0.000 1.281 86 P CA -0.488 62.679 63.100 0.113 0.000 0.781 86 P CB 1.141 32.896 31.700 0.090 0.000 0.903 87 V N 5.546 125.405 119.914 -0.092 0.000 2.881 87 V HA 0.574 4.684 4.120 -0.016 0.000 0.316 87 V C -2.368 173.676 176.094 -0.085 0.000 1.070 87 V CA -2.945 59.319 62.300 -0.060 0.000 0.976 87 V CB 1.664 33.464 31.823 -0.037 0.000 1.038 87 V HN 0.401 nan 8.190 nan 0.000 0.446 88 P HA 0.122 nan 4.420 nan 0.000 0.268 88 P C -1.068 176.225 177.300 -0.012 0.000 1.208 88 P CA -0.042 63.040 63.100 -0.031 0.000 0.777 88 P CB 0.227 31.909 31.700 -0.030 0.000 0.875 89 D N 0.163 120.584 120.400 0.035 0.000 2.472 89 D HA 0.243 4.873 4.640 -0.016 0.000 0.237 89 D C 0.198 176.596 176.300 0.163 0.000 1.141 89 D CA 0.637 54.673 54.000 0.059 0.000 0.875 89 D CB 0.269 41.189 40.800 0.199 0.000 1.192 89 D HN 0.282 nan 8.370 nan 0.000 0.450 90 A N 2.094 124.961 122.820 0.077 0.000 2.324 90 A HA 0.621 4.932 4.320 -0.016 0.000 0.330 90 A C -1.331 176.288 177.584 0.059 0.000 1.165 90 A CA -0.735 51.378 52.037 0.128 0.000 0.813 90 A CB 0.730 19.771 19.000 0.067 0.000 1.197 90 A HN 0.507 nan 8.150 nan 0.000 0.484 91 W N 0.502 121.822 121.300 0.034 0.000 2.656 91 W HA 0.644 5.297 4.660 -0.011 0.000 0.327 91 W C -1.225 175.405 176.519 0.186 0.000 1.041 91 W CA -0.080 57.380 57.345 0.192 0.000 1.229 91 W CB 1.273 30.843 29.460 0.184 0.000 1.397 91 W HN 0.583 nan 8.180 nan 0.000 0.479 92 Y N 2.224 122.858 120.300 0.557 0.000 2.446 92 Y HA 0.472 5.013 4.550 -0.014 0.000 0.345 92 Y C -0.451 175.364 175.900 -0.141 0.000 0.984 92 Y CA -1.451 56.791 58.100 0.236 0.000 1.058 92 Y CB 1.522 40.003 38.460 0.035 0.000 1.220 92 Y HN 0.275 nan 8.280 nan 0.000 0.455 93 F N 3.419 122.934 119.950 -0.725 0.000 2.394 93 F HA 0.550 5.067 4.527 -0.017 0.000 0.340 93 F C -1.530 173.588 175.800 -1.137 0.000 1.105 93 F CA -0.963 56.236 58.000 -1.336 0.000 1.124 93 F CB 0.322 38.218 39.000 -1.840 0.000 1.145 93 F HN 0.360 nan 8.300 nan 0.000 0.505 94 Y N 4.535 123.630 120.300 -2.008 0.000 2.442 94 Y HA 0.367 4.907 4.550 -0.017 0.000 0.344 94 Y C -0.959 173.913 175.900 -1.714 0.000 0.976 94 Y CA -1.092 56.079 58.100 -1.548 0.000 1.040 94 Y CB 1.071 38.782 38.460 -1.247 0.000 1.228 94 Y HN 0.460 nan 8.280 nan 0.000 0.451 95 Y N 0.978 120.959 120.300 -0.531 0.000 2.597 95 Y HA 0.062 4.603 4.550 -0.016 0.000 0.336 95 Y C 1.104 177.016 175.900 0.019 0.000 1.216 95 Y CA 0.056 58.039 58.100 -0.195 0.000 1.463 95 Y CB 0.406 38.874 38.460 0.013 0.000 1.303 95 Y HN 0.520 nan 8.280 nan 0.000 0.576 96 T N 2.384 117.179 114.554 0.401 0.000 2.933 96 T HA 0.235 4.575 4.350 -0.016 0.000 0.306 96 T C 1.147 176.094 174.700 0.412 0.000 1.045 96 T CA 1.153 63.617 62.100 0.606 0.000 1.143 96 T CB 0.020 69.367 68.868 0.798 0.000 1.003 96 T HN 1.078 nan 8.240 nan 0.000 0.540 97 G N 2.169 111.200 108.800 0.384 0.000 2.157 97 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.248 97 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.248 97 G C 0.296 175.313 174.900 0.196 0.000 0.979 97 G CA 0.363 45.608 45.100 0.243 0.000 0.650 97 G HN 1.262 nan 8.290 nan 0.000 0.529 98 T N -2.598 112.098 114.554 0.236 0.000 2.907 98 T HA 0.927 5.267 4.350 -0.016 0.000 0.290 98 T C 0.884 175.637 174.700 0.089 0.000 1.066 98 T CA 0.596 62.793 62.100 0.162 0.000 1.012 98 T CB 2.289 71.282 68.868 0.207 0.000 1.184 98 T HN 2.303 nan 8.240 nan 0.000 0.522 99 G N 1.711 110.471 108.800 -0.066 0.000 2.741 99 G HA2 -0.090 3.860 3.960 -0.016 0.000 0.222 99 G HA3 -0.090 3.860 3.960 -0.016 0.000 0.222 99 G C -2.127 172.564 174.900 -0.349 0.000 1.364 99 G CA -0.259 44.558 45.100 -0.473 0.000 0.866 99 G HN 0.735 nan 8.290 nan 0.000 0.555 100 P HA 0.119 nan 4.420 nan 0.000 0.218 100 P C 1.396 178.583 177.300 -0.189 0.000 1.148 100 P CA 2.613 65.556 63.100 -0.262 0.000 0.822 100 P CB 0.085 31.629 31.700 -0.260 0.000 0.784 101 A N -1.080 121.612 122.820 -0.213 0.000 2.684 101 A HA 0.555 4.865 4.320 -0.016 0.000 0.288 101 A C 1.761 179.245 177.584 -0.166 0.000 1.337 101 A CA 0.323 52.174 52.037 -0.311 0.000 0.946 101 A CB -0.865 17.685 19.000 -0.749 0.000 1.093 101 A HN 0.093 nan 8.150 nan 0.000 0.543 102 A N 0.236 123.038 122.820 -0.030 0.000 1.978 102 A HA -0.177 4.133 4.320 -0.016 0.000 0.220 102 A C 1.460 179.081 177.584 0.061 0.000 1.170 102 A CA 1.991 54.068 52.037 0.066 0.000 0.636 102 A CB -0.329 18.695 19.000 0.040 0.000 0.810 102 A HN 0.448 nan 8.150 nan 0.000 0.448 103 D N -0.402 120.006 120.400 0.014 0.000 2.348 103 D HA 0.085 4.715 4.640 -0.016 0.000 0.216 103 D C 0.566 176.888 176.300 0.037 0.000 0.970 103 D CA 0.272 54.285 54.000 0.022 0.000 0.889 103 D CB -0.172 40.629 40.800 0.000 0.000 0.912 103 D HN 0.434 nan 8.370 nan 0.000 0.524 104 L N 0.855 122.110 121.223 0.053 0.000 2.417 104 L HA 0.202 4.532 4.340 -0.016 0.000 0.268 104 L C 0.495 177.423 176.870 0.098 0.000 1.158 104 L CA -0.340 54.556 54.840 0.093 0.000 0.819 104 L CB 0.478 42.657 42.059 0.201 0.000 1.112 104 L HN -0.159 nan 8.230 nan 0.000 0.458 105 N N 0.391 119.090 118.700 -0.002 0.000 2.515 105 N HA 0.138 4.869 4.740 -0.016 0.000 0.279 105 N C -0.846 174.402 175.510 -0.436 0.000 1.164 105 N CA -0.578 52.420 53.050 -0.088 0.000 0.982 105 N CB 0.674 39.119 38.487 -0.070 0.000 1.170 105 N HN 0.451 nan 8.380 nan 0.000 0.474 106 W N 1.402 122.282 121.300 -0.700 0.000 2.385 106 W HA 0.167 4.816 4.660 -0.018 0.000 0.336 106 W C 1.259 177.050 176.519 -1.214 0.000 1.351 106 W CA 1.486 58.031 57.345 -1.333 0.000 1.295 106 W CB -0.014 29.092 29.460 -0.589 0.000 1.239 106 W HN 0.786 nan 8.180 nan 0.000 0.565 107 G N 3.102 110.533 108.800 -2.281 0.000 2.213 107 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.236 107 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.236 107 G C -0.052 174.492 174.900 -0.593 0.000 0.991 107 G CA -0.060 44.317 45.100 -1.205 0.000 0.629 107 G HN 0.525 nan 8.290 nan 0.000 0.517 108 D N 1.499 121.626 120.400 -0.454 0.000 2.434 108 D HA 0.408 5.038 4.640 -0.016 0.000 0.252 108 D C 0.840 177.262 176.300 0.204 0.000 1.185 108 D CA 0.717 54.699 54.000 -0.031 0.000 0.886 108 D CB 1.242 42.058 40.800 0.027 0.000 1.148 108 D HN 0.229 nan 8.370 nan 0.000 0.483 109 S N 2.299 118.066 115.700 0.112 0.000 2.561 109 S HA 0.008 4.468 4.470 -0.016 0.000 0.294 109 S C -0.183 174.481 174.600 0.107 0.000 1.294 109 S CA 0.331 58.602 58.200 0.118 0.000 1.055 109 S CB 0.246 63.487 63.200 0.068 0.000 0.819 109 S HN 0.487 nan 8.310 nan 0.000 0.503 110 Q N 2.883 122.733 119.800 0.083 0.000 2.518 110 Q HA 0.084 4.414 4.340 -0.016 0.000 0.254 110 Q C -1.871 174.147 176.000 0.030 0.000 0.962 110 Q CA -0.669 55.153 55.803 0.032 0.000 0.982 110 Q CB 0.999 29.730 28.738 -0.011 0.000 1.516 110 Q HN 0.675 nan 8.270 nan 0.000 0.426 111 D N 1.633 122.053 120.400 0.032 0.000 2.493 111 D HA 0.174 4.804 4.640 -0.016 0.000 0.240 111 D C 0.875 177.196 176.300 0.036 0.000 1.142 111 D CA 2.643 56.672 54.000 0.049 0.000 0.872 111 D CB 0.652 41.474 40.800 0.036 0.000 1.173 111 D HN 0.896 nan 8.370 nan 0.000 0.467 112 G N 3.285 112.147 108.800 0.103 0.000 2.137 112 G HA2 -0.192 3.758 3.960 -0.016 0.000 0.237 112 G HA3 -0.192 3.758 3.960 -0.016 0.000 0.237 112 G C 0.167 175.130 174.900 0.104 0.000 1.002 112 G CA -0.252 44.865 45.100 0.029 0.000 0.702 112 G HN 0.475 nan 8.290 nan 0.000 0.515 113 I N 0.537 121.201 120.570 0.158 0.000 2.447 113 I HA 0.490 4.650 4.170 -0.016 0.000 0.287 113 I C -0.082 176.039 176.117 0.007 0.000 1.023 113 I CA -1.063 60.246 61.300 0.015 0.000 1.083 113 I CB 1.802 39.600 38.000 -0.336 0.000 1.245 113 I HN -0.126 nan 8.210 nan 0.000 0.434 114 V N 5.833 125.796 119.914 0.081 0.000 2.409 114 V HA 0.352 4.462 4.120 -0.016 0.000 0.291 114 V C -0.706 175.338 176.094 -0.084 0.000 1.020 114 V CA -0.659 61.661 62.300 0.033 0.000 0.848 114 V CB 1.628 33.533 31.823 0.136 0.000 0.990 114 V HN 0.599 nan 8.190 nan 0.000 0.430 115 W N 4.704 125.965 121.300 -0.065 0.000 2.272 115 W HA 0.597 5.247 4.660 -0.018 0.000 0.318 115 W C 0.041 176.575 176.519 0.026 0.000 1.255 115 W CA -0.462 56.704 57.345 -0.299 0.000 1.200 115 W CB 1.390 30.126 29.460 -1.205 0.000 1.170 115 W HN 0.516 nan 8.180 nan 0.000 0.549 116 V N 0.524 120.782 119.914 0.574 0.000 2.876 116 V HA 0.998 5.108 4.120 -0.016 0.000 0.312 116 V C -0.565 176.020 176.094 0.818 0.000 1.085 116 V CA -1.441 61.186 62.300 0.545 0.000 0.945 116 V CB 1.378 33.284 31.823 0.137 0.000 1.017 116 V HN 0.801 nan 8.190 nan 0.000 0.428 117 A N 2.028 125.164 122.820 0.527 0.000 2.566 117 A HA 0.960 5.271 4.320 -0.016 0.000 0.297 117 A C -0.179 177.500 177.584 0.159 0.000 1.059 117 A CA -0.257 51.961 52.037 0.303 0.000 0.691 117 A CB 1.278 20.265 19.000 -0.021 0.000 1.282 117 A HN 2.439 nan 8.150 nan 0.000 0.401 118 A N 1.355 124.246 122.820 0.119 0.000 2.406 118 A HA 0.515 4.825 4.320 -0.016 0.000 0.243 118 A C 0.617 178.222 177.584 0.035 0.000 1.082 118 A CA 0.179 52.261 52.037 0.075 0.000 0.786 118 A CB 0.049 19.088 19.000 0.065 0.000 1.029 118 A HN 1.036 nan 8.150 nan 0.000 0.495 119 K N 0.508 120.927 120.400 0.033 0.000 2.472 119 K HA 0.281 4.591 4.320 -0.016 0.000 0.280 119 K C 1.089 177.686 176.600 -0.005 0.000 1.028 119 K CA 1.129 57.423 56.287 0.010 0.000 1.045 119 K CB -0.294 32.217 32.500 0.019 0.000 0.902 119 K HN 1.686 nan 8.250 nan 0.000 0.478 120 G N 1.954 110.737 108.800 -0.029 0.000 2.175 120 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.244 120 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.244 120 G C 0.160 175.034 174.900 -0.044 0.000 0.982 120 G CA 0.007 45.087 45.100 -0.033 0.000 0.641 120 G HN 0.966 nan 8.290 nan 0.000 0.527 121 A N 0.182 122.968 122.820 -0.057 0.000 2.483 121 A HA 0.475 4.785 4.320 -0.016 0.000 0.238 121 A C 0.298 177.782 177.584 -0.167 0.000 1.070 121 A CA 0.900 52.898 52.037 -0.065 0.000 0.770 121 A CB 0.382 19.355 19.000 -0.046 0.000 1.008 121 A HN 0.559 nan 8.150 nan 0.000 0.497 122 D N 2.052 122.366 120.400 -0.142 0.000 2.443 122 D HA 0.249 4.879 4.640 -0.016 0.000 0.221 122 D C 0.978 177.021 176.300 -0.427 0.000 1.097 122 D CA -0.124 53.747 54.000 -0.214 0.000 0.865 122 D CB 0.864 41.602 40.800 -0.102 0.000 1.034 122 D HN 0.389 nan 8.370 nan 0.000 0.511 123 V N 1.935 121.448 119.914 -0.669 0.000 3.383 123 V HA 0.021 4.131 4.120 -0.016 0.000 0.272 123 V C 1.274 177.030 176.094 -0.563 0.000 1.181 123 V CA 0.880 62.523 62.300 -1.094 0.000 1.171 123 V CB -0.707 30.395 31.823 -1.203 0.000 0.800 123 V HN 0.345 nan 8.190 nan 0.000 0.515 124 K N 1.583 121.811 120.400 -0.288 0.000 2.361 124 K HA 0.186 4.497 4.320 -0.016 0.000 0.194 124 K C 1.009 177.624 176.600 0.024 0.000 1.032 124 K CA 0.644 56.881 56.287 -0.082 0.000 1.048 124 K CB 0.256 32.717 32.500 -0.065 0.000 0.842 124 K HN 0.692 nan 8.250 nan 0.000 0.526 125 S N 1.856 117.594 115.700 0.064 0.000 2.498 125 S HA 0.180 4.640 4.470 -0.016 0.000 0.281 125 S C 0.077 174.811 174.600 0.222 0.000 1.265 125 S CA -0.622 57.662 58.200 0.140 0.000 1.071 125 S CB 0.715 64.001 63.200 0.144 0.000 0.894 125 S HN 0.020 nan 8.310 nan 0.000 0.491 126 R N 2.986 123.562 120.500 0.128 0.000 2.215 126 R HA 0.288 4.618 4.340 -0.016 0.000 0.336 126 R C 0.527 176.858 176.300 0.051 0.000 0.996 126 R CA -0.210 55.968 56.100 0.130 0.000 0.847 126 R CB 1.290 31.654 30.300 0.106 0.000 1.127 126 R HN 0.980 nan 8.270 nan 0.000 0.465 127 S N 2.408 118.105 115.700 -0.005 0.000 2.569 127 S HA 0.049 4.509 4.470 -0.016 0.000 0.274 127 S C 0.442 174.994 174.600 -0.079 0.000 1.353 127 S CA -0.132 58.003 58.200 -0.108 0.000 1.023 127 S CB 0.546 63.564 63.200 -0.304 0.000 0.876 127 S HN 0.502 nan 8.310 nan 0.000 0.540 128 N N 1.536 120.159 118.700 -0.128 0.000 2.538 128 N HA 0.169 4.899 4.740 -0.016 0.000 0.291 128 N C 0.259 175.689 175.510 -0.133 0.000 1.323 128 N CA -0.283 52.709 53.050 -0.098 0.000 0.934 128 N CB 0.827 39.267 38.487 -0.078 0.000 1.255 128 N HN 0.562 nan 8.380 nan 0.000 0.509 129 Q N -0.238 119.459 119.800 -0.173 0.000 2.396 129 Q HA 0.192 4.522 4.340 -0.016 0.000 0.209 129 Q C 1.264 177.373 176.000 0.183 0.000 0.906 129 Q CA 0.147 55.857 55.803 -0.154 0.000 0.927 129 Q CB 0.401 28.923 28.738 -0.361 0.000 1.069 129 Q HN 0.439 nan 8.270 nan 0.000 0.523 130 G N 1.610 110.531 108.800 0.203 0.000 2.601 130 G HA2 -0.303 3.647 3.960 -0.016 0.000 0.261 130 G HA3 -0.303 3.647 3.960 -0.016 0.000 0.261 130 G C 0.072 175.194 174.900 0.372 0.000 1.289 130 G CA 0.459 45.709 45.100 0.251 0.000 0.920 130 G HN 0.464 nan 8.290 nan 0.000 0.571 131 T N -2.797 111.804 114.554 0.079 0.000 2.910 131 T HA 0.716 5.056 4.350 -0.016 0.000 0.287 131 T C 0.026 174.198 174.700 -0.880 0.000 1.050 131 T CA -0.100 61.775 62.100 -0.375 0.000 1.011 131 T CB 2.209 70.986 68.868 -0.152 0.000 1.195 131 T HN 0.941 nan 8.240 nan 0.000 0.540 132 R N 0.886 120.629 120.500 -1.262 0.000 2.229 132 R HA 0.272 4.603 4.340 -0.016 0.000 0.328 132 R C -0.917 175.103 176.300 -0.468 0.000 1.009 132 R CA -0.510 54.791 56.100 -1.332 0.000 0.864 132 R CB 0.467 29.977 30.300 -1.317 0.000 1.085 132 R HN 0.715 nan 8.270 nan 0.000 0.453 133 D N 6.487 126.778 120.400 -0.182 0.000 2.336 133 D HA 0.083 4.713 4.640 -0.016 0.000 0.249 133 D C -1.555 174.776 176.300 0.053 0.000 1.213 133 D CA -2.270 51.724 54.000 -0.010 0.000 0.870 133 D CB 1.669 42.529 40.800 0.099 0.000 1.076 133 D HN 0.376 nan 8.370 nan 0.000 0.483 134 P HA -0.035 nan 4.420 nan 0.000 0.233 134 P C 0.323 177.633 177.300 0.017 0.000 1.167 134 P CA 0.417 63.524 63.100 0.012 0.000 0.770 134 P CB 0.584 32.272 31.700 -0.020 0.000 0.837 135 D N -0.094 120.308 120.400 0.004 0.000 2.347 135 D HA -0.006 4.624 4.640 -0.016 0.000 0.213 135 D C 1.677 177.951 176.300 -0.044 0.000 0.985 135 D CA 0.877 54.868 54.000 -0.015 0.000 0.879 135 D CB 0.149 40.938 40.800 -0.018 0.000 0.919 135 D HN 0.307 nan 8.370 nan 0.000 0.526 136 K N -1.155 119.211 120.400 -0.056 0.000 2.367 136 K HA 0.162 4.473 4.320 -0.016 0.000 0.198 136 K C 0.016 176.399 176.600 -0.361 0.000 1.132 136 K CA 0.244 56.382 56.287 -0.249 0.000 0.941 136 K CB 1.026 33.314 32.500 -0.354 0.000 1.052 136 K HN -0.039 nan 8.250 nan 0.000 0.507 137 F N 1.668 121.663 119.950 0.075 0.000 2.551 137 F HA 0.268 4.785 4.527 -0.016 0.000 0.316 137 F C 0.060 175.906 175.800 0.077 0.000 1.089 137 F CA -1.300 56.793 58.000 0.156 0.000 0.915 137 F CB 1.475 40.696 39.000 0.368 0.000 1.186 137 F HN -0.182 nan 8.300 nan 0.000 0.456 138 D N 1.336 121.858 120.400 0.204 0.000 2.358 138 D HA 0.073 4.703 4.640 -0.016 0.000 0.244 138 D C -0.161 176.161 176.300 0.036 0.000 1.163 138 D CA -0.275 53.752 54.000 0.046 0.000 0.945 138 D CB 0.837 41.592 40.800 -0.075 0.000 1.152 138 D HN 0.608 nan 8.370 nan 0.000 0.451 139 Q N 0.366 120.181 119.800 0.025 0.000 2.361 139 Q HA 0.039 4.369 4.340 -0.016 0.000 0.276 139 Q C -1.126 174.839 176.000 -0.059 0.000 1.022 139 Q CA 0.205 56.051 55.803 0.071 0.000 0.898 139 Q CB 0.256 29.059 28.738 0.107 0.000 1.246 139 Q HN 0.332 nan 8.270 nan 0.000 0.410 140 Y N 1.870 122.202 120.300 0.052 0.000 2.352 140 Y HA 0.359 4.899 4.550 -0.017 0.000 0.326 140 Y C -2.014 173.970 175.900 0.139 0.000 1.166 140 Y CA -2.553 55.575 58.100 0.046 0.000 1.182 140 Y CB 1.129 39.526 38.460 -0.105 0.000 1.216 140 Y HN 0.636 nan 8.280 nan 0.000 0.474 141 P HA 0.075 nan 4.420 nan 0.000 0.269 141 P C -0.804 176.568 177.300 0.119 0.000 1.209 141 P CA -0.015 63.144 63.100 0.099 0.000 0.776 141 P CB 0.577 32.260 31.700 -0.029 0.000 0.876 142 L N 3.923 125.113 121.223 -0.056 0.000 2.305 142 L HA 0.363 4.693 4.340 -0.016 0.000 0.281 142 L C 0.927 177.594 176.870 -0.338 0.000 1.085 142 L CA -0.180 54.409 54.840 -0.418 0.000 0.813 142 L CB 0.382 42.009 42.059 -0.719 0.000 1.157 142 L HN 0.238 nan 8.230 nan 0.000 0.436 143 R N 3.839 124.038 120.500 -0.503 0.000 2.575 143 R HA 0.415 4.745 4.340 -0.016 0.000 0.293 143 R C -1.409 174.621 176.300 -0.451 0.000 0.983 143 R CA -0.504 55.446 56.100 -0.250 0.000 0.887 143 R CB 1.820 32.080 30.300 -0.067 0.000 1.184 143 R HN 0.381 nan 8.270 nan 0.000 0.445 144 F N 1.277 121.260 119.950 0.055 0.000 2.363 144 F HA 0.108 4.628 4.527 -0.011 0.000 0.366 144 F C 1.638 177.462 175.800 0.041 0.000 1.083 144 F CA -0.375 57.636 58.000 0.019 0.000 1.176 144 F CB 1.406 40.443 39.000 0.060 0.000 1.432 144 F HN 0.542 nan 8.300 nan 0.000 0.482 145 S N -0.890 114.900 115.700 0.150 0.000 2.447 145 S HA -0.107 4.353 4.470 -0.016 0.000 0.233 145 S C 0.772 175.441 174.600 0.115 0.000 1.006 145 S CA 1.043 59.310 58.200 0.113 0.000 0.957 145 S CB 0.002 63.240 63.200 0.063 0.000 0.773 145 S HN 0.459 nan 8.310 nan 0.000 0.507 146 D N 1.107 121.587 120.400 0.133 0.000 2.535 146 D HA 0.420 5.050 4.640 -0.016 0.000 0.229 146 D C 0.627 176.992 176.300 0.109 0.000 1.238 146 D CA 0.572 54.635 54.000 0.104 0.000 0.824 146 D CB 0.570 41.420 40.800 0.084 0.000 1.045 146 D HN 0.590 nan 8.370 nan 0.000 0.500 147 G N -0.253 108.626 108.800 0.132 0.000 2.770 147 G HA2 0.270 4.220 3.960 -0.016 0.000 0.686 147 G HA3 0.270 4.220 3.960 -0.016 0.000 0.686 147 G C 0.020 174.875 174.900 -0.075 0.000 1.180 147 G CA -0.621 44.515 45.100 0.059 0.000 0.767 147 G HN 0.344 nan 8.290 nan 0.000 0.646 148 G N 1.340 109.937 108.800 -0.338 0.000 3.119 148 G HA2 0.932 4.882 3.960 -0.016 0.000 0.206 148 G HA3 0.932 4.882 3.960 -0.016 0.000 0.206 148 G C -2.472 172.123 174.900 -0.508 0.000 1.313 148 G CA -0.586 43.890 45.100 -1.040 0.000 1.010 148 G HN 0.766 nan 8.290 nan 0.000 0.578 149 P HA 0.167 nan 4.420 nan 0.000 0.274 149 P C -0.463 176.564 177.300 -0.456 0.000 1.246 149 P CA -0.324 62.184 63.100 -0.988 0.000 0.795 149 P CB 0.878 31.953 31.700 -1.042 0.000 1.006 150 D N -0.519 119.612 120.400 -0.449 0.000 2.369 150 D HA -0.025 4.605 4.640 -0.016 0.000 0.241 150 D C 1.373 177.639 176.300 -0.056 0.000 1.271 150 D CA -0.300 53.577 54.000 -0.204 0.000 0.942 150 D CB 0.004 40.688 40.800 -0.195 0.000 1.129 150 D HN 0.463 nan 8.370 nan 0.000 0.476 151 G N -0.198 108.567 108.800 -0.057 0.000 2.708 151 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.210 151 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.210 151 G C 1.051 175.904 174.900 -0.078 0.000 1.141 151 G CA -0.070 44.998 45.100 -0.054 0.000 0.788 151 G HN 0.467 nan 8.290 nan 0.000 0.531 152 N N -0.107 118.547 118.700 -0.077 0.000 2.521 152 N HA 0.066 4.796 4.740 -0.016 0.000 0.188 152 N C -0.541 174.597 175.510 -0.620 0.000 1.146 152 N CA 0.436 53.322 53.050 -0.273 0.000 0.893 152 N CB 0.070 38.389 38.487 -0.281 0.000 0.975 152 N HN 0.254 nan 8.380 nan 0.000 0.451 153 F N 0.032 119.921 119.950 -0.101 0.000 2.561 153 F HA 0.490 5.004 4.527 -0.021 0.000 0.321 153 F C 0.497 176.329 175.800 0.055 0.000 1.065 153 F CA -1.073 56.913 58.000 -0.023 0.000 0.934 153 F CB 1.633 40.576 39.000 -0.096 0.000 1.215 153 F HN -0.152 nan 8.300 nan 0.000 0.471 154 R N 0.454 121.118 120.500 0.272 0.000 2.752 154 R HA 0.825 5.155 4.340 -0.016 0.000 0.271 154 R C -2.388 174.150 176.300 0.396 0.000 1.026 154 R CA -1.135 55.015 56.100 0.083 0.000 0.901 154 R CB 1.925 32.163 30.300 -0.104 0.000 1.243 154 R HN 0.744 nan 8.270 nan 0.000 0.463 155 W N -0.408 120.952 121.300 0.101 0.000 3.275 155 W HA 0.437 5.085 4.660 -0.019 0.000 0.306 155 W C -1.691 174.901 176.519 0.121 0.000 1.259 155 W CA -0.951 56.462 57.345 0.113 0.000 1.194 155 W CB 0.622 30.168 29.460 0.145 0.000 1.375 155 W HN 0.550 nan 8.180 nan 0.000 0.564 156 D N 1.726 122.266 120.400 0.233 0.000 2.382 156 D HA 0.109 4.739 4.640 -0.016 0.000 0.245 156 D C -0.603 175.850 176.300 0.254 0.000 1.120 156 D CA -0.104 53.992 54.000 0.159 0.000 0.890 156 D CB 1.131 42.020 40.800 0.148 0.000 1.201 156 D HN 0.320 nan 8.370 nan 0.000 0.433 157 F N 1.479 121.464 119.950 0.057 0.000 2.495 157 F HA 0.223 4.740 4.527 -0.017 0.000 0.365 157 F C -0.022 175.851 175.800 0.122 0.000 1.090 157 F CA -0.297 57.769 58.000 0.110 0.000 1.235 157 F CB 0.290 39.313 39.000 0.039 0.000 1.119 157 F HN 0.198 nan 8.300 nan 0.000 0.562 158 I N 8.404 128.635 120.570 -0.565 0.000 2.382 158 I HA 0.280 4.440 4.170 -0.016 0.000 0.285 158 I C -2.286 173.351 176.117 -0.800 0.000 1.007 158 I CA -2.100 58.940 61.300 -0.434 0.000 1.142 158 I CB 1.377 39.267 38.000 -0.182 0.000 1.289 158 I HN 0.444 nan 8.210 nan 0.000 0.453 159 P HA 0.423 nan 4.420 nan 0.000 0.272 159 P C -0.637 176.571 177.300 -0.153 0.000 1.223 159 P CA -0.050 62.874 63.100 -0.294 0.000 0.784 159 P CB 0.701 32.436 31.700 0.058 0.000 0.923 160 L N 0.000 121.187 121.223 -0.060 0.000 2.949 160 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 160 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 160 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502