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 2p0t_1_A DATA FIRST_RESID 22 DATA SEQUENCE LHALVDLGER LTTLKADVLA KLPLTDALRK ALAEAPKHTA NIARKRHILF DATA SEQUENCE IGKLXRDQDQ EAILVLLDQL DASTRQYNER FHNLERWRDR LIAGDDADLE DATA SEQUENCE KFVIEYPDAD RQQLRSLIRQ AQHEVARNKP PATSRKIFKY IRELDELQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.904 176.870 0.056 0.000 1.165 22 L CA 0.000 54.860 54.840 0.033 0.000 0.813 22 L CB 0.000 42.087 42.059 0.047 0.000 0.961 23 H N 1.101 120.165 119.070 -0.010 0.000 2.290 23 H HA 0.018 4.575 4.556 0.002 0.000 0.298 23 H C 2.023 177.343 175.328 -0.013 0.000 1.087 23 H CA 3.072 59.114 56.048 -0.010 0.000 1.291 23 H CB -0.251 29.507 29.762 -0.006 0.000 1.369 23 H HN 0.619 nan 8.280 nan 0.000 0.492 24 A N 0.623 123.419 122.820 -0.040 0.000 1.923 24 A HA -0.290 4.031 4.320 0.002 0.000 0.222 24 A C 2.621 180.150 177.584 -0.092 0.000 1.258 24 A CA 2.423 54.418 52.037 -0.070 0.000 0.670 24 A CB -1.362 17.629 19.000 -0.015 0.000 0.834 24 A HN 0.514 nan 8.150 nan 0.000 0.470 25 L N -0.630 120.551 121.223 -0.071 0.000 2.201 25 L HA -0.111 4.230 4.340 0.002 0.000 0.212 25 L C 2.608 179.417 176.870 -0.101 0.000 1.105 25 L CA 1.227 56.021 54.840 -0.076 0.000 0.775 25 L CB -0.356 41.666 42.059 -0.062 0.000 0.913 25 L HN 0.528 nan 8.230 nan 0.000 0.440 26 V N -3.049 116.791 119.914 -0.123 0.000 2.649 26 V HA -0.104 4.017 4.120 0.002 0.000 0.248 26 V C 1.909 177.905 176.094 -0.164 0.000 1.054 26 V CA 1.303 63.524 62.300 -0.130 0.000 1.073 26 V CB -0.257 31.500 31.823 -0.110 0.000 0.699 26 V HN 0.261 nan 8.190 nan 0.000 0.463 27 D N 0.703 120.959 120.400 -0.241 0.000 2.104 27 D HA -0.166 4.475 4.640 0.002 0.000 0.194 27 D C 2.186 178.413 176.300 -0.120 0.000 0.994 27 D CA 2.002 55.873 54.000 -0.214 0.000 0.830 27 D CB -0.316 40.334 40.800 -0.250 0.000 0.959 27 D HN 0.492 nan 8.370 nan 0.000 0.452 28 L N 0.702 121.863 121.223 -0.103 0.000 2.013 28 L HA -0.169 4.172 4.340 0.002 0.000 0.212 28 L C 2.306 179.133 176.870 -0.072 0.000 1.073 28 L CA 1.955 56.751 54.840 -0.074 0.000 0.753 28 L CB -0.688 41.330 42.059 -0.069 0.000 0.890 28 L HN 0.082 nan 8.230 nan 0.000 0.432 29 G N -0.009 108.739 108.800 -0.087 0.000 2.459 29 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 29 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 29 G C 1.282 176.143 174.900 -0.066 0.000 1.183 29 G CA 0.891 45.938 45.100 -0.089 0.000 0.776 29 G HN 0.704 nan 8.290 nan 0.000 0.552 30 E N 0.169 120.333 120.200 -0.060 0.000 2.152 30 E HA -0.059 4.292 4.350 0.002 0.000 0.192 30 E C 2.369 178.955 176.600 -0.023 0.000 0.983 30 E CA 0.777 57.158 56.400 -0.031 0.000 0.818 30 E CB -0.204 29.482 29.700 -0.023 0.000 0.758 30 E HN 0.295 nan 8.360 nan 0.000 0.467 31 R N 1.156 121.635 120.500 -0.035 0.000 2.094 31 R HA -0.158 4.183 4.340 0.002 0.000 0.239 31 R C 2.094 178.381 176.300 -0.021 0.000 1.137 31 R CA 1.358 57.442 56.100 -0.027 0.000 0.943 31 R CB -0.905 29.375 30.300 -0.033 0.000 0.850 31 R HN 0.237 nan 8.270 nan 0.000 0.433 32 L N 0.307 121.515 121.223 -0.026 0.000 2.103 32 L HA -0.224 4.117 4.340 0.002 0.000 0.215 32 L C 2.203 179.070 176.870 -0.006 0.000 1.080 32 L CA 2.288 57.116 54.840 -0.020 0.000 0.764 32 L CB -1.344 40.696 42.059 -0.032 0.000 0.890 32 L HN 0.292 nan 8.230 nan 0.000 0.435 33 T N -2.259 112.296 114.554 0.002 0.000 3.113 33 T HA -0.093 4.258 4.350 0.002 0.000 0.263 33 T C 1.642 176.352 174.700 0.018 0.000 1.143 33 T CA 1.272 63.387 62.100 0.024 0.000 1.090 33 T CB -0.080 68.810 68.868 0.037 0.000 0.922 33 T HN 0.323 nan 8.240 nan 0.000 0.521 34 T N 1.136 115.693 114.554 0.005 0.000 3.023 34 T HA 0.311 4.663 4.350 0.002 0.000 0.253 34 T C -0.068 174.629 174.700 -0.005 0.000 1.038 34 T CA -0.242 61.858 62.100 0.000 0.000 0.962 34 T CB 0.108 68.973 68.868 -0.005 0.000 1.018 34 T HN 0.005 nan 8.240 nan 0.000 0.521 35 L N 2.299 123.519 121.223 -0.005 0.000 2.357 35 L HA 0.461 4.803 4.340 0.002 0.000 0.273 35 L C 0.530 177.397 176.870 -0.006 0.000 1.080 35 L CA -0.609 54.225 54.840 -0.009 0.000 0.803 35 L CB 0.801 42.854 42.059 -0.011 0.000 1.174 35 L HN -0.006 nan 8.230 nan 0.000 0.443 36 K N 1.279 121.674 120.400 -0.010 0.000 2.485 36 K HA 0.094 4.416 4.320 0.002 0.000 0.277 36 K C 0.959 177.557 176.600 -0.005 0.000 0.990 36 K CA 0.322 56.605 56.287 -0.007 0.000 0.994 36 K CB 0.670 33.163 32.500 -0.011 0.000 0.906 36 K HN 0.757 nan 8.250 nan 0.000 0.488 37 A N 2.881 125.700 122.820 -0.002 0.000 1.972 37 A HA -0.211 4.111 4.320 0.002 0.000 0.219 37 A C 1.729 179.313 177.584 -0.001 0.000 1.169 37 A CA 1.751 53.788 52.037 0.001 0.000 0.635 37 A CB -0.387 18.615 19.000 0.003 0.000 0.810 37 A HN 0.946 nan 8.150 nan 0.000 0.446 38 D N -0.200 120.199 120.400 -0.002 0.000 2.248 38 D HA -0.189 4.452 4.640 0.002 0.000 0.189 38 D C 1.839 178.137 176.300 -0.004 0.000 1.011 38 D CA 2.016 56.014 54.000 -0.003 0.000 0.868 38 D CB -0.210 40.587 40.800 -0.005 0.000 0.931 38 D HN 0.196 nan 8.370 nan 0.000 0.449 39 V N 0.060 119.970 119.914 -0.006 0.000 2.302 39 V HA -0.157 3.965 4.120 0.002 0.000 0.243 39 V C 2.682 178.772 176.094 -0.007 0.000 1.036 39 V CA 1.145 63.441 62.300 -0.007 0.000 1.020 39 V CB -0.479 31.338 31.823 -0.010 0.000 0.657 39 V HN 0.258 nan 8.190 nan 0.000 0.453 40 L N 0.576 121.796 121.223 -0.006 0.000 2.081 40 L HA -0.225 4.117 4.340 0.002 0.000 0.212 40 L C 2.680 179.547 176.870 -0.004 0.000 1.080 40 L CA 1.712 56.548 54.840 -0.006 0.000 0.754 40 L CB -0.880 41.178 42.059 -0.003 0.000 0.893 40 L HN 0.382 nan 8.230 nan 0.000 0.433 41 A N -0.281 122.537 122.820 -0.002 0.000 2.070 41 A HA -0.159 4.162 4.320 0.002 0.000 0.220 41 A C 2.157 179.740 177.584 -0.003 0.000 1.159 41 A CA 1.367 53.403 52.037 -0.001 0.000 0.656 41 A CB -0.214 18.786 19.000 -0.000 0.000 0.800 41 A HN 0.264 nan 8.150 nan 0.000 0.453 42 K N -0.887 119.511 120.400 -0.004 0.000 2.361 42 K HA 0.191 4.512 4.320 0.002 0.000 0.196 42 K C -0.031 176.565 176.600 -0.006 0.000 1.039 42 K CA -0.006 56.279 56.287 -0.004 0.000 1.001 42 K CB -0.412 32.086 32.500 -0.004 0.000 0.795 42 K HN 0.321 nan 8.250 nan 0.000 0.495 43 L N 3.116 124.335 121.223 -0.008 0.000 2.395 43 L HA 0.165 4.507 4.340 0.002 0.000 0.269 43 L C -1.946 174.917 176.870 -0.011 0.000 1.133 43 L CA -2.128 52.706 54.840 -0.011 0.000 0.812 43 L CB 0.188 42.239 42.059 -0.014 0.000 1.125 43 L HN -0.028 nan 8.230 nan 0.000 0.452 44 P HA 0.203 nan 4.420 nan 0.000 0.219 44 P C -0.958 176.332 177.300 -0.017 0.000 1.832 44 P CA -0.175 62.917 63.100 -0.013 0.000 1.014 44 P CB -0.203 31.490 31.700 -0.012 0.000 1.939 45 L N 1.649 122.862 121.223 -0.018 0.000 2.292 45 L HA 0.332 4.673 4.340 0.002 0.000 0.284 45 L C 1.378 178.237 176.870 -0.018 0.000 1.065 45 L CA -0.753 54.073 54.840 -0.023 0.000 0.806 45 L CB 0.606 42.651 42.059 -0.023 0.000 1.175 45 L HN 0.152 nan 8.230 nan 0.000 0.431 46 T N -2.240 112.300 114.554 -0.023 0.000 2.906 46 T HA -0.076 4.276 4.350 0.002 0.000 0.329 46 T C 0.843 175.538 174.700 -0.007 0.000 1.091 46 T CA -0.499 61.591 62.100 -0.016 0.000 1.127 46 T CB 0.661 69.516 68.868 -0.022 0.000 1.035 46 T HN 0.558 nan 8.240 nan 0.000 0.547 47 D N 2.027 122.429 120.400 0.004 0.000 2.133 47 D HA -0.151 4.490 4.640 0.002 0.000 0.195 47 D C 2.348 178.663 176.300 0.026 0.000 0.997 47 D CA 1.871 55.880 54.000 0.016 0.000 0.840 47 D CB -0.788 40.025 40.800 0.021 0.000 0.947 47 D HN 0.814 nan 8.370 nan 0.000 0.452 48 A N 0.460 123.295 122.820 0.025 0.000 1.933 48 A HA -0.151 4.171 4.320 0.002 0.000 0.218 48 A C 2.135 179.728 177.584 0.015 0.000 1.175 48 A CA 0.920 52.984 52.037 0.046 0.000 0.628 48 A CB -0.553 18.478 19.000 0.052 0.000 0.814 48 A HN 0.207 nan 8.150 nan 0.000 0.444 49 L N -0.049 121.154 121.223 -0.033 0.000 2.027 49 L HA -0.081 4.260 4.340 0.002 0.000 0.206 49 L C 2.493 179.357 176.870 -0.010 0.000 1.074 49 L CA 1.720 56.523 54.840 -0.061 0.000 0.745 49 L CB -0.735 41.276 42.059 -0.081 0.000 0.898 49 L HN 0.338 nan 8.230 nan 0.000 0.433 50 R N -0.335 120.168 120.500 0.004 0.000 2.119 50 R HA -0.258 4.083 4.340 0.002 0.000 0.246 50 R C 2.304 178.634 176.300 0.050 0.000 1.146 50 R CA 1.959 58.072 56.100 0.021 0.000 0.962 50 R CB -0.493 29.818 30.300 0.017 0.000 0.863 50 R HN 0.389 nan 8.270 nan 0.000 0.442 51 K N 0.639 121.080 120.400 0.068 0.000 1.984 51 K HA -0.100 4.221 4.320 0.002 0.000 0.209 51 K C 2.180 178.881 176.600 0.168 0.000 1.046 51 K CA 1.363 57.712 56.287 0.104 0.000 0.934 51 K CB -0.198 32.367 32.500 0.109 0.000 0.717 51 K HN 0.142 nan 8.250 nan 0.000 0.438 52 A N 0.948 123.890 122.820 0.203 0.000 1.958 52 A HA -0.188 4.133 4.320 0.002 0.000 0.221 52 A C 1.989 179.761 177.584 0.313 0.000 1.178 52 A CA 1.511 53.733 52.037 0.308 0.000 0.642 52 A CB -0.606 18.432 19.000 0.063 0.000 0.816 52 A HN 0.327 nan 8.150 nan 0.000 0.453 53 L N -1.177 120.137 121.223 0.151 0.000 2.240 53 L HA 0.067 4.409 4.340 0.002 0.000 0.211 53 L C 2.782 179.728 176.870 0.127 0.000 1.106 53 L CA 1.582 56.498 54.840 0.127 0.000 0.793 53 L CB -0.976 41.113 42.059 0.050 0.000 0.927 53 L HN 0.403 nan 8.230 nan 0.000 0.446 54 A N -1.245 121.639 122.820 0.108 0.000 2.021 54 A HA -0.131 4.191 4.320 0.002 0.000 0.216 54 A C 2.250 179.870 177.584 0.060 0.000 1.163 54 A CA 0.999 53.077 52.037 0.068 0.000 0.676 54 A CB -0.325 18.703 19.000 0.048 0.000 0.818 54 A HN 0.469 nan 8.150 nan 0.000 0.453 55 E N 0.189 120.454 120.200 0.109 0.000 2.285 55 E HA 0.034 4.386 4.350 0.002 0.000 0.194 55 E C 1.933 178.504 176.600 -0.050 0.000 0.997 55 E CA 0.709 57.129 56.400 0.033 0.000 0.845 55 E CB -0.196 29.580 29.700 0.125 0.000 0.782 55 E HN 0.488 nan 8.360 nan 0.000 0.491 56 A N 2.298 125.198 122.820 0.133 0.000 1.892 56 A HA -0.131 4.191 4.320 0.002 0.000 0.218 56 A C -0.174 177.421 177.584 0.019 0.000 1.188 56 A CA 1.526 53.656 52.037 0.154 0.000 0.631 56 A CB -1.581 17.595 19.000 0.294 0.000 0.822 56 A HN 0.386 nan 8.150 nan 0.000 0.447 57 P HA -0.102 nan 4.420 nan 0.000 0.225 57 P C 0.621 177.862 177.300 -0.097 0.000 1.148 57 P CA 1.118 64.202 63.100 -0.027 0.000 0.779 57 P CB -0.151 31.538 31.700 -0.019 0.000 0.780 58 K N -1.150 119.122 120.400 -0.212 0.000 2.362 58 K HA -0.072 4.250 4.320 0.002 0.000 0.200 58 K C 0.718 177.064 176.600 -0.423 0.000 1.046 58 K CA 0.605 56.698 56.287 -0.323 0.000 0.952 58 K CB -0.357 31.912 32.500 -0.385 0.000 0.753 58 K HN 0.402 nan 8.250 nan 0.000 0.466 59 H N 0.517 119.514 119.070 -0.122 0.000 2.820 59 H HA 0.084 4.641 4.556 0.002 0.000 0.278 59 H C 0.526 175.834 175.328 -0.034 0.000 1.142 59 H CA 0.049 56.044 56.048 -0.089 0.000 1.346 59 H CB 1.174 30.862 29.762 -0.124 0.000 1.438 59 H HN -0.029 nan 8.280 nan 0.000 0.473 60 T N 1.998 116.585 114.554 0.054 0.000 2.925 60 T HA 0.102 4.453 4.350 0.002 0.000 0.245 60 T C 1.290 176.018 174.700 0.047 0.000 1.025 60 T CA 0.483 62.604 62.100 0.035 0.000 1.149 60 T CB 0.214 69.087 68.868 0.008 0.000 0.866 60 T HN 0.690 nan 8.240 nan 0.000 0.437 61 A N 1.977 124.828 122.820 0.053 0.000 2.466 61 A HA 0.157 4.479 4.320 0.002 0.000 0.238 61 A C 1.309 178.919 177.584 0.044 0.000 1.074 61 A CA -0.313 51.749 52.037 0.042 0.000 0.774 61 A CB 0.026 19.049 19.000 0.039 0.000 1.015 61 A HN 0.301 nan 8.150 nan 0.000 0.498 62 N N 0.422 119.142 118.700 0.032 0.000 2.120 62 N HA -0.149 4.592 4.740 0.002 0.000 0.188 62 N C 1.370 176.897 175.510 0.029 0.000 1.024 62 N CA 1.883 54.951 53.050 0.031 0.000 0.852 62 N CB -0.552 37.949 38.487 0.023 0.000 1.003 62 N HN 0.660 nan 8.380 nan 0.000 0.424 63 I N 0.764 121.348 120.570 0.022 0.000 2.353 63 I HA -0.087 4.085 4.170 0.002 0.000 0.248 63 I C 2.238 178.356 176.117 0.002 0.000 1.119 63 I CA 0.726 62.034 61.300 0.013 0.000 1.417 63 I CB -0.631 37.374 38.000 0.009 0.000 1.078 63 I HN 0.014 nan 8.210 nan 0.000 0.421 64 A N 0.603 123.429 122.820 0.011 0.000 1.873 64 A HA -0.193 4.128 4.320 0.002 0.000 0.215 64 A C 2.518 180.067 177.584 -0.059 0.000 1.186 64 A CA 1.743 53.765 52.037 -0.025 0.000 0.616 64 A CB -0.618 18.454 19.000 0.121 0.000 0.823 64 A HN 0.338 nan 8.150 nan 0.000 0.442 65 R N -0.369 120.159 120.500 0.047 0.000 2.070 65 R HA -0.112 4.229 4.340 0.002 0.000 0.233 65 R C 2.255 178.599 176.300 0.074 0.000 1.137 65 R CA 1.689 57.842 56.100 0.088 0.000 0.945 65 R CB -0.222 30.134 30.300 0.094 0.000 0.845 65 R HN 0.338 nan 8.270 nan 0.000 0.430 66 K N 0.152 120.581 120.400 0.048 0.000 2.063 66 K HA -0.181 4.140 4.320 0.002 0.000 0.208 66 K C 2.203 178.828 176.600 0.043 0.000 1.048 66 K CA 1.058 57.371 56.287 0.044 0.000 0.928 66 K CB -0.193 32.327 32.500 0.034 0.000 0.713 66 K HN 0.082 nan 8.250 nan 0.000 0.442 67 R N 0.677 121.190 120.500 0.023 0.000 2.096 67 R HA -0.172 4.169 4.340 0.002 0.000 0.229 67 R C 2.190 178.539 176.300 0.081 0.000 1.134 67 R CA 1.871 57.984 56.100 0.021 0.000 0.917 67 R CB -1.227 29.051 30.300 -0.037 0.000 0.832 67 R HN 0.332 nan 8.270 nan 0.000 0.430 68 H N 0.613 119.628 119.070 -0.091 0.000 2.357 68 H HA -0.174 4.383 4.556 0.002 0.000 0.296 68 H C 1.944 177.340 175.328 0.113 0.000 1.108 68 H CA 2.593 58.655 56.048 0.024 0.000 1.273 68 H CB -0.359 29.331 29.762 -0.121 0.000 1.367 68 H HN 0.413 nan 8.280 nan 0.000 0.498 69 I N -2.030 118.590 120.570 0.083 0.000 2.546 69 I HA -0.065 4.107 4.170 0.002 0.000 0.255 69 I C 1.876 177.974 176.117 -0.032 0.000 1.163 69 I CA 1.110 62.407 61.300 -0.005 0.000 1.457 69 I CB -0.332 37.680 38.000 0.020 0.000 1.092 69 I HN 0.134 nan 8.210 nan 0.000 0.434 70 L N -0.231 121.002 121.223 0.017 0.000 2.027 70 L HA -0.092 4.249 4.340 0.002 0.000 0.206 70 L C 2.523 179.400 176.870 0.013 0.000 1.074 70 L CA 1.489 56.338 54.840 0.015 0.000 0.745 70 L CB -0.777 41.308 42.059 0.044 0.000 0.898 70 L HN 0.355 nan 8.230 nan 0.000 0.433 71 F N 0.873 120.766 119.950 -0.096 0.000 2.120 71 F HA -0.265 4.263 4.527 0.002 0.000 0.300 71 F C 2.202 177.913 175.800 -0.149 0.000 1.095 71 F CA 1.503 59.435 58.000 -0.113 0.000 1.249 71 F CB -0.296 38.634 39.000 -0.117 0.000 0.995 71 F HN -0.085 nan 8.300 nan 0.000 0.480 72 I N 0.439 120.715 120.570 -0.489 0.000 2.163 72 I HA -0.255 3.917 4.170 0.002 0.000 0.243 72 I C 2.859 178.779 176.117 -0.328 0.000 1.085 72 I CA 1.447 62.448 61.300 -0.499 0.000 1.347 72 I CB -1.433 36.367 38.000 -0.335 0.000 1.044 72 I HN 0.333 nan 8.210 nan 0.000 0.408 73 G N 1.534 110.211 108.800 -0.205 0.000 2.681 73 G HA2 -0.326 3.635 3.960 0.002 0.000 0.220 73 G HA3 -0.326 3.635 3.960 0.002 0.000 0.220 73 G C 1.643 176.455 174.900 -0.147 0.000 1.210 73 G CA 1.097 46.113 45.100 -0.140 0.000 0.783 73 G HN 0.234 nan 8.290 nan 0.000 0.609 74 K N -0.097 120.214 120.400 -0.149 0.000 2.152 74 K HA 0.037 4.358 4.320 0.002 0.000 0.206 74 K C 1.498 177.995 176.600 -0.172 0.000 1.048 74 K CA 0.105 56.322 56.287 -0.117 0.000 0.933 74 K CB -0.898 31.573 32.500 -0.048 0.000 0.721 74 K HN 0.366 nan 8.250 nan 0.000 0.447 78 D N 0.974 121.339 120.400 -0.058 0.000 2.360 78 D HA 0.041 4.682 4.640 0.002 0.000 0.210 78 D C 0.079 176.355 176.300 -0.040 0.000 1.047 78 D CA 0.718 54.691 54.000 -0.044 0.000 0.854 78 D CB 0.646 41.418 40.800 -0.046 0.000 0.936 78 D HN 0.146 nan 8.370 nan 0.000 0.514 79 Q N 0.591 120.362 119.800 -0.047 0.000 2.193 79 Q HA 0.174 4.515 4.340 0.002 0.000 0.246 79 Q C -0.246 175.735 176.000 -0.032 0.000 0.959 79 Q CA -0.426 55.353 55.803 -0.041 0.000 0.904 79 Q CB 1.010 29.719 28.738 -0.049 0.000 1.238 79 Q HN -0.135 nan 8.270 nan 0.000 0.469 80 D N 1.117 121.501 120.400 -0.027 0.000 2.435 80 D HA 0.047 4.688 4.640 0.002 0.000 0.230 80 D C 0.474 176.759 176.300 -0.024 0.000 1.215 80 D CA 0.258 54.245 54.000 -0.022 0.000 0.947 80 D CB 0.454 41.243 40.800 -0.018 0.000 1.048 80 D HN 0.353 nan 8.370 nan 0.000 0.512 81 Q N 1.731 121.516 119.800 -0.026 0.000 2.119 81 Q HA -0.133 4.208 4.340 0.002 0.000 0.201 81 Q C 1.610 177.597 176.000 -0.022 0.000 0.972 81 Q CA 1.017 56.803 55.803 -0.027 0.000 0.847 81 Q CB 0.209 28.930 28.738 -0.028 0.000 0.903 81 Q HN 0.573 nan 8.270 nan 0.000 0.433 82 E N 0.248 120.437 120.200 -0.017 0.000 2.058 82 E HA -0.236 4.115 4.350 0.002 0.000 0.194 82 E C 1.891 178.483 176.600 -0.013 0.000 0.997 82 E CA 1.047 57.439 56.400 -0.013 0.000 0.801 82 E CB -0.076 29.617 29.700 -0.011 0.000 0.746 82 E HN 0.385 nan 8.360 nan 0.000 0.450 83 A N 0.959 123.771 122.820 -0.013 0.000 1.877 83 A HA -0.177 4.144 4.320 0.002 0.000 0.216 83 A C 2.158 179.734 177.584 -0.014 0.000 1.186 83 A CA 1.256 53.286 52.037 -0.012 0.000 0.620 83 A CB -0.611 18.382 19.000 -0.012 0.000 0.822 83 A HN 0.296 nan 8.150 nan 0.000 0.443 84 I N -0.279 120.280 120.570 -0.018 0.000 2.142 84 I HA -0.274 3.897 4.170 0.002 0.000 0.240 84 I C 2.404 178.510 176.117 -0.018 0.000 1.078 84 I CA 1.291 62.579 61.300 -0.020 0.000 1.343 84 I CB -0.389 37.595 38.000 -0.027 0.000 1.046 84 I HN 0.305 nan 8.210 nan 0.000 0.405 85 L N -0.025 121.187 121.223 -0.018 0.000 2.079 85 L HA -0.229 4.112 4.340 0.002 0.000 0.210 85 L C 2.558 179.422 176.870 -0.010 0.000 1.081 85 L CA 1.089 55.919 54.840 -0.015 0.000 0.752 85 L CB -0.599 41.451 42.059 -0.015 0.000 0.896 85 L HN 0.136 nan 8.230 nan 0.000 0.433 86 V N -0.455 119.453 119.914 -0.009 0.000 2.307 86 V HA -0.252 3.869 4.120 0.002 0.000 0.245 86 V C 2.395 178.487 176.094 -0.005 0.000 1.045 86 V CA 1.188 63.485 62.300 -0.005 0.000 1.024 86 V CB -0.286 31.534 31.823 -0.005 0.000 0.651 86 V HN 0.274 nan 8.190 nan 0.000 0.449 87 L N -0.672 120.547 121.223 -0.007 0.000 2.046 87 L HA -0.119 4.222 4.340 0.002 0.000 0.208 87 L C 2.325 179.192 176.870 -0.006 0.000 1.077 87 L CA 1.832 56.669 54.840 -0.006 0.000 0.747 87 L CB -1.325 40.730 42.059 -0.007 0.000 0.896 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 L N -0.447 120.770 121.223 -0.009 0.000 2.083 88 L HA -0.249 4.092 4.340 0.002 0.000 0.209 88 L C 2.434 179.301 176.870 -0.005 0.000 1.083 88 L CA 1.391 56.225 54.840 -0.009 0.000 0.752 88 L CB -0.507 41.544 42.059 -0.014 0.000 0.899 88 L HN 0.369 nan 8.230 nan 0.000 0.433 89 D N -0.011 120.387 120.400 -0.003 0.000 2.117 89 D HA -0.225 4.416 4.640 0.002 0.000 0.197 89 D C 2.051 178.354 176.300 0.005 0.000 0.987 89 D CA 1.494 55.495 54.000 0.001 0.000 0.829 89 D CB 0.090 40.891 40.800 0.002 0.000 0.961 89 D HN 0.419 nan 8.370 nan 0.000 0.460 90 Q N -0.178 119.624 119.800 0.004 0.000 2.061 90 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 90 Q C 2.353 178.358 176.000 0.008 0.000 0.984 90 Q CA 1.118 56.925 55.803 0.007 0.000 0.846 90 Q CB -0.162 28.579 28.738 0.005 0.000 0.902 90 Q HN 0.249 nan 8.270 nan 0.000 0.421 91 L N 1.131 122.355 121.223 0.002 0.000 2.046 91 L HA -0.185 4.156 4.340 0.002 0.000 0.208 91 L C 1.410 178.280 176.870 0.001 0.000 1.077 91 L CA 1.887 56.726 54.840 -0.001 0.000 0.747 91 L CB -0.327 41.727 42.059 -0.009 0.000 0.896 91 L HN 0.125 nan 8.230 nan 0.000 0.432 92 D N -0.335 120.067 120.400 0.003 0.000 2.224 92 D HA -0.076 4.565 4.640 0.002 0.000 0.205 92 D C 2.156 178.469 176.300 0.022 0.000 0.965 92 D CA 1.243 55.248 54.000 0.008 0.000 0.852 92 D CB -0.044 40.759 40.800 0.005 0.000 0.947 92 D HN 0.503 nan 8.370 nan 0.000 0.494 93 A N 0.897 123.731 122.820 0.023 0.000 1.929 93 A HA -0.124 4.197 4.320 0.002 0.000 0.216 93 A C 2.307 179.919 177.584 0.046 0.000 1.176 93 A CA 1.874 53.930 52.037 0.033 0.000 0.628 93 A CB -0.401 18.614 19.000 0.026 0.000 0.816 93 A HN 0.284 nan 8.150 nan 0.000 0.444 94 S N -0.728 114.996 115.700 0.041 0.000 2.446 94 S HA -0.120 4.351 4.470 0.002 0.000 0.225 94 S C 2.006 176.655 174.600 0.081 0.000 1.016 94 S CA 1.803 60.037 58.200 0.058 0.000 0.943 94 S CB -0.851 62.374 63.200 0.041 0.000 0.786 94 S HN 0.698 nan 8.310 nan 0.000 0.508 95 T N 0.280 114.863 114.554 0.049 0.000 2.985 95 T HA 0.104 4.455 4.350 0.002 0.000 0.266 95 T C 1.887 176.653 174.700 0.110 0.000 1.076 95 T CA 0.537 62.669 62.100 0.053 0.000 1.135 95 T CB -0.373 68.480 68.868 -0.026 0.000 0.890 95 T HN 0.465 nan 8.240 nan 0.000 0.480 96 R N 0.381 120.933 120.500 0.087 0.000 2.081 96 R HA -0.030 4.311 4.340 0.002 0.000 0.235 96 R C 2.840 179.212 176.300 0.120 0.000 1.131 96 R CA 1.913 58.071 56.100 0.097 0.000 0.960 96 R CB -0.270 30.073 30.300 0.071 0.000 0.856 96 R HN 0.462 nan 8.270 nan 0.000 0.436 97 Q N -0.773 119.096 119.800 0.115 0.000 2.119 97 Q HA -0.176 4.165 4.340 0.002 0.000 0.201 97 Q C 1.664 177.746 176.000 0.135 0.000 0.972 97 Q CA 1.506 57.374 55.803 0.107 0.000 0.847 97 Q CB -0.242 28.547 28.738 0.086 0.000 0.903 97 Q HN 0.400 nan 8.270 nan 0.000 0.433 98 Y N 1.376 121.703 120.300 0.047 0.000 2.097 98 Y HA -0.310 4.241 4.550 0.002 0.000 0.282 98 Y C 1.547 177.488 175.900 0.069 0.000 1.152 98 Y CA 2.047 60.182 58.100 0.058 0.000 1.136 98 Y CB -0.192 38.288 38.460 0.033 0.000 0.975 98 Y HN 0.177 nan 8.280 nan 0.000 0.498 99 N N -0.197 118.653 118.700 0.250 0.000 2.120 99 N HA -0.195 4.546 4.740 0.002 0.000 0.188 99 N C 1.596 177.151 175.510 0.074 0.000 1.024 99 N CA 1.329 54.433 53.050 0.091 0.000 0.852 99 N CB -0.199 38.360 38.487 0.119 0.000 1.003 99 N HN 0.537 nan 8.380 nan 0.000 0.424 100 E N 0.973 121.252 120.200 0.132 0.000 2.070 100 E HA -0.204 4.147 4.350 0.002 0.000 0.197 100 E C 2.004 178.678 176.600 0.122 0.000 1.004 100 E CA 1.065 57.554 56.400 0.148 0.000 0.805 100 E CB -0.088 29.679 29.700 0.113 0.000 0.744 100 E HN 0.326 nan 8.360 nan 0.000 0.451 101 R N -0.295 120.236 120.500 0.051 0.000 2.090 101 R HA -0.043 4.298 4.340 0.002 0.000 0.228 101 R C 2.150 178.468 176.300 0.029 0.000 1.110 101 R CA 0.817 56.936 56.100 0.031 0.000 0.973 101 R CB -0.256 30.017 30.300 -0.046 0.000 0.869 101 R HN 0.151 nan 8.270 nan 0.000 0.440 102 F N 0.918 120.736 119.950 -0.221 0.000 2.075 102 F HA -0.274 4.254 4.527 0.001 0.000 0.297 102 F C 2.300 178.112 175.800 0.021 0.000 1.113 102 F CA 1.668 59.571 58.000 -0.162 0.000 1.218 102 F CB -0.005 38.810 39.000 -0.309 0.000 0.984 102 F HN 0.105 nan 8.300 nan 0.000 0.472 103 H N -0.304 119.011 119.070 0.408 0.000 2.423 103 H HA -0.162 4.395 4.556 0.002 0.000 0.297 103 H C 2.135 177.561 175.328 0.163 0.000 1.075 103 H CA 1.301 57.515 56.048 0.276 0.000 1.342 103 H CB -1.107 28.776 29.762 0.202 0.000 1.395 103 H HN 0.470 nan 8.280 nan 0.000 0.530 104 N N 0.907 119.755 118.700 0.248 0.000 2.043 104 N HA -0.149 4.593 4.740 0.002 0.000 0.193 104 N C 1.685 177.354 175.510 0.264 0.000 1.037 104 N CA 0.792 53.960 53.050 0.198 0.000 0.851 104 N CB 0.095 38.706 38.487 0.207 0.000 1.027 104 N HN 0.060 nan 8.380 nan 0.000 0.422 105 L N 2.152 123.537 121.223 0.270 0.000 2.079 105 L HA -0.178 4.163 4.340 0.002 0.000 0.210 105 L C 2.591 179.681 176.870 0.366 0.000 1.081 105 L CA 1.692 56.707 54.840 0.292 0.000 0.752 105 L CB -1.393 40.691 42.059 0.043 0.000 0.896 105 L HN 0.449 nan 8.230 nan 0.000 0.433 106 E N -0.649 119.713 120.200 0.270 0.000 2.106 106 E HA -0.224 4.128 4.350 0.002 0.000 0.192 106 E C 2.217 178.872 176.600 0.092 0.000 0.984 106 E CA 0.961 57.409 56.400 0.080 0.000 0.806 106 E CB -0.284 29.347 29.700 -0.115 0.000 0.750 106 E HN 0.430 nan 8.360 nan 0.000 0.458 107 R N 0.149 120.710 120.500 0.102 0.000 2.073 107 R HA -0.104 4.238 4.340 0.002 0.000 0.234 107 R C 2.100 178.427 176.300 0.045 0.000 1.134 107 R CA 2.013 58.123 56.100 0.017 0.000 0.952 107 R CB -0.515 29.742 30.300 -0.072 0.000 0.850 107 R HN 0.313 nan 8.270 nan 0.000 0.433 108 W N 1.170 122.540 121.300 0.117 0.000 2.318 108 W HA -0.236 4.424 4.660 0.001 0.000 0.313 108 W C 2.655 179.185 176.519 0.019 0.000 1.221 108 W CA 1.215 58.631 57.345 0.119 0.000 1.266 108 W CB -0.158 29.443 29.460 0.235 0.000 1.150 108 W HN 0.146 nan 8.180 nan 0.000 0.496 109 R N 0.806 121.464 120.500 0.263 0.000 2.082 109 R HA -0.205 4.136 4.340 0.002 0.000 0.234 109 R C 1.634 177.988 176.300 0.089 0.000 1.136 109 R CA 2.414 58.594 56.100 0.133 0.000 0.935 109 R CB -0.865 29.526 30.300 0.151 0.000 0.842 109 R HN 0.076 nan 8.270 nan 0.000 0.430 110 D N 0.109 120.550 120.400 0.069 0.000 2.104 110 D HA -0.193 4.448 4.640 0.002 0.000 0.194 110 D C 2.021 178.352 176.300 0.052 0.000 0.994 110 D CA 1.147 55.169 54.000 0.037 0.000 0.830 110 D CB -0.407 40.400 40.800 0.011 0.000 0.959 110 D HN 0.309 nan 8.370 nan 0.000 0.452 111 R N 0.449 120.992 120.500 0.071 0.000 2.083 111 R HA -0.118 4.223 4.340 0.002 0.000 0.237 111 R C 2.464 178.847 176.300 0.139 0.000 1.137 111 R CA 0.942 57.096 56.100 0.090 0.000 0.951 111 R CB -0.328 30.013 30.300 0.068 0.000 0.851 111 R HN 0.187 nan 8.270 nan 0.000 0.434 112 L N 0.230 121.558 121.223 0.175 0.000 2.046 112 L HA -0.189 4.152 4.340 0.002 0.000 0.208 112 L C 2.462 179.366 176.870 0.056 0.000 1.077 112 L CA 1.242 56.149 54.840 0.111 0.000 0.747 112 L CB -0.382 41.692 42.059 0.024 0.000 0.896 112 L HN 0.249 nan 8.230 nan 0.000 0.432 113 I N 0.143 120.738 120.570 0.042 0.000 2.142 113 I HA -0.258 3.914 4.170 0.002 0.000 0.240 113 I C 2.659 178.794 176.117 0.030 0.000 1.078 113 I CA 1.245 62.562 61.300 0.028 0.000 1.343 113 I CB -0.509 37.504 38.000 0.021 0.000 1.046 113 I HN 0.176 nan 8.210 nan 0.000 0.405 114 A N 0.442 123.281 122.820 0.031 0.000 2.225 114 A HA 0.103 4.424 4.320 0.002 0.000 0.215 114 A C 1.431 179.035 177.584 0.034 0.000 1.164 114 A CA 1.488 53.541 52.037 0.027 0.000 0.710 114 A CB -0.968 18.044 19.000 0.019 0.000 0.780 114 A HN 0.511 nan 8.150 nan 0.000 0.473 115 G N -1.066 107.763 108.800 0.048 0.000 3.286 115 G HA2 0.538 4.499 3.960 0.002 0.000 0.166 115 G HA3 0.538 4.499 3.960 0.002 0.000 0.166 115 G C -0.679 174.252 174.900 0.053 0.000 1.155 115 G CA 0.346 45.479 45.100 0.055 0.000 0.871 115 G HN 0.446 nan 8.290 nan 0.000 0.637 116 D N -2.478 117.960 120.400 0.063 0.000 3.057 116 D HA 0.239 4.880 4.640 0.002 0.000 0.328 116 D C 0.241 176.578 176.300 0.062 0.000 1.317 116 D CA -0.407 53.624 54.000 0.052 0.000 0.973 116 D CB 0.142 40.968 40.800 0.043 0.000 1.424 116 D HN 0.211 nan 8.370 nan 0.000 0.569 117 D N -1.068 119.364 120.400 0.052 0.000 2.218 117 D HA -0.007 4.634 4.640 0.002 0.000 0.204 117 D C 1.908 178.251 176.300 0.073 0.000 0.976 117 D CA 1.841 55.874 54.000 0.055 0.000 0.853 117 D CB -0.169 40.656 40.800 0.041 0.000 0.939 117 D HN 0.448 nan 8.370 nan 0.000 0.481 118 A N 0.297 123.164 122.820 0.077 0.000 1.933 118 A HA -0.178 4.143 4.320 0.002 0.000 0.218 118 A C 1.840 179.506 177.584 0.136 0.000 1.175 118 A CA 1.572 53.664 52.037 0.091 0.000 0.628 118 A CB -0.312 18.735 19.000 0.077 0.000 0.814 118 A HN 0.207 nan 8.150 nan 0.000 0.444 119 D N -0.204 120.292 120.400 0.160 0.000 2.137 119 D HA -0.084 4.558 4.640 0.002 0.000 0.202 119 D C 1.991 178.449 176.300 0.263 0.000 0.970 119 D CA 0.699 54.858 54.000 0.265 0.000 0.837 119 D CB -0.284 40.671 40.800 0.259 0.000 0.981 119 D HN 0.383 nan 8.370 nan 0.000 0.475 120 L N 1.528 122.845 121.223 0.156 0.000 2.021 120 L HA -0.233 4.109 4.340 0.002 0.000 0.215 120 L C 2.324 179.271 176.870 0.128 0.000 1.074 120 L CA 1.620 56.527 54.840 0.113 0.000 0.760 120 L CB -0.123 41.976 42.059 0.068 0.000 0.889 120 L HN -0.046 nan 8.230 nan 0.000 0.433 121 E N 0.045 120.312 120.200 0.111 0.000 2.077 121 E HA -0.204 4.148 4.350 0.002 0.000 0.193 121 E C 2.105 178.757 176.600 0.086 0.000 0.989 121 E CA 0.967 57.420 56.400 0.087 0.000 0.800 121 E CB -0.210 29.534 29.700 0.073 0.000 0.746 121 E HN 0.459 nan 8.360 nan 0.000 0.452 122 K N 0.286 120.777 120.400 0.152 0.000 2.057 122 K HA -0.121 4.200 4.320 0.002 0.000 0.207 122 K C 2.151 178.773 176.600 0.037 0.000 1.049 122 K CA 0.665 57.076 56.287 0.207 0.000 0.931 122 K CB -0.683 32.080 32.500 0.439 0.000 0.714 122 K HN 0.166 nan 8.250 nan 0.000 0.440 123 F N 1.775 121.530 119.950 -0.325 0.000 2.134 123 F HA -0.204 4.325 4.527 0.003 0.000 0.299 123 F C 1.956 177.545 175.800 -0.352 0.000 1.097 123 F CA 1.088 58.592 58.000 -0.827 0.000 1.264 123 F CB -0.022 38.463 39.000 -0.859 0.000 1.001 123 F HN -0.279 nan 8.300 nan 0.000 0.479 124 V N 1.000 120.844 119.914 -0.116 0.000 2.871 124 V HA -0.190 3.931 4.120 0.002 0.000 0.256 124 V C 2.274 178.279 176.094 -0.148 0.000 1.082 124 V CA 1.394 63.642 62.300 -0.087 0.000 1.105 124 V CB -0.677 31.174 31.823 0.048 0.000 0.713 124 V HN 0.574 nan 8.190 nan 0.000 0.473 125 I N -0.618 119.876 120.570 -0.127 0.000 2.315 125 I HA -0.115 4.057 4.170 0.002 0.000 0.248 125 I C 2.214 178.207 176.117 -0.207 0.000 1.117 125 I CA 1.808 63.039 61.300 -0.115 0.000 1.404 125 I CB -0.301 37.672 38.000 -0.044 0.000 1.071 125 I HN 0.111 nan 8.210 nan 0.000 0.419 126 E N 0.489 120.497 120.200 -0.320 0.000 2.158 126 E HA -0.051 4.300 4.350 0.002 0.000 0.191 126 E C -0.005 176.105 176.600 -0.816 0.000 0.982 126 E CA 1.071 57.178 56.400 -0.488 0.000 0.823 126 E CB -0.140 29.288 29.700 -0.453 0.000 0.766 126 E HN 0.693 nan 8.360 nan 0.000 0.468 127 Y N 0.404 120.345 120.300 -0.598 0.000 2.658 127 Y HA 0.223 4.775 4.550 0.003 0.000 0.362 127 Y C -1.679 174.049 175.900 -0.287 0.000 1.017 127 Y CA -1.930 55.870 58.100 -0.500 0.000 1.134 127 Y CB 1.332 39.333 38.460 -0.764 0.000 1.144 127 Y HN -0.018 nan 8.280 nan 0.000 0.655 128 P HA -0.077 nan 4.420 nan 0.000 0.234 128 P C 0.335 177.624 177.300 -0.019 0.000 1.167 128 P CA 1.184 64.246 63.100 -0.063 0.000 0.763 128 P CB 0.549 32.205 31.700 -0.073 0.000 0.835 129 D N -0.192 120.203 120.400 -0.009 0.000 2.339 129 D HA 0.115 4.757 4.640 0.002 0.000 0.217 129 D C 0.911 177.246 176.300 0.058 0.000 1.050 129 D CA 0.069 54.080 54.000 0.019 0.000 0.856 129 D CB -0.058 40.748 40.800 0.009 0.000 0.922 129 D HN 0.088 nan 8.370 nan 0.000 0.518 130 A N 1.312 124.180 122.820 0.080 0.000 2.565 130 A HA -0.056 4.265 4.320 0.002 0.000 0.237 130 A C 0.376 178.064 177.584 0.174 0.000 1.053 130 A CA 0.076 52.214 52.037 0.167 0.000 0.755 130 A CB 0.220 19.370 19.000 0.250 0.000 0.980 130 A HN -0.088 nan 8.150 nan 0.000 0.506 131 D N 1.430 121.977 120.400 0.245 0.000 2.338 131 D HA 0.095 4.736 4.640 0.002 0.000 0.255 131 D C 1.190 177.548 176.300 0.097 0.000 1.237 131 D CA 0.020 54.097 54.000 0.129 0.000 0.883 131 D CB 0.422 41.265 40.800 0.073 0.000 1.087 131 D HN 0.597 nan 8.370 nan 0.000 0.485 132 R N 2.662 123.202 120.500 0.066 0.000 2.119 132 R HA -0.051 4.291 4.340 0.002 0.000 0.222 132 R C 1.648 177.956 176.300 0.013 0.000 1.088 132 R CA 0.844 56.976 56.100 0.054 0.000 0.984 132 R CB 0.279 30.606 30.300 0.044 0.000 0.884 132 R HN 0.479 nan 8.270 nan 0.000 0.447 133 Q N 0.076 119.873 119.800 -0.006 0.000 2.137 133 Q HA -0.178 4.163 4.340 0.002 0.000 0.198 133 Q C 1.872 177.836 176.000 -0.061 0.000 0.960 133 Q CA 1.383 57.170 55.803 -0.027 0.000 0.847 133 Q CB 0.138 28.862 28.738 -0.024 0.000 0.915 133 Q HN 0.509 nan 8.270 nan 0.000 0.448 134 Q N -0.011 119.731 119.800 -0.097 0.000 2.137 134 Q HA -0.127 4.214 4.340 0.002 0.000 0.198 134 Q C 1.983 177.865 176.000 -0.197 0.000 0.960 134 Q CA 0.601 56.295 55.803 -0.181 0.000 0.847 134 Q CB 0.004 28.564 28.738 -0.297 0.000 0.915 134 Q HN 0.178 nan 8.270 nan 0.000 0.448 135 L N 1.386 122.525 121.223 -0.141 0.000 2.012 135 L HA -0.140 4.202 4.340 0.002 0.000 0.210 135 L C 2.485 179.314 176.870 -0.068 0.000 1.073 135 L CA 1.784 56.575 54.840 -0.082 0.000 0.748 135 L CB -0.664 41.401 42.059 0.011 0.000 0.891 135 L HN 0.208 nan 8.230 nan 0.000 0.431 136 R N -1.395 119.079 120.500 -0.044 0.000 2.083 136 R HA -0.200 4.141 4.340 0.002 0.000 0.237 136 R C 2.514 178.792 176.300 -0.038 0.000 1.137 136 R CA 1.726 57.808 56.100 -0.030 0.000 0.951 136 R CB -0.622 29.667 30.300 -0.018 0.000 0.851 136 R HN 0.431 nan 8.270 nan 0.000 0.434 137 S N 0.638 116.306 115.700 -0.053 0.000 2.359 137 S HA -0.124 4.347 4.470 0.002 0.000 0.224 137 S C 2.005 176.568 174.600 -0.061 0.000 1.035 137 S CA 1.113 59.278 58.200 -0.059 0.000 1.018 137 S CB -0.198 62.957 63.200 -0.075 0.000 0.876 137 S HN 0.250 nan 8.310 nan 0.000 0.448 138 L N 0.691 121.867 121.223 -0.078 0.000 1.989 138 L HA -0.136 4.205 4.340 0.002 0.000 0.211 138 L C 2.446 179.294 176.870 -0.037 0.000 1.071 138 L CA 1.631 56.431 54.840 -0.067 0.000 0.749 138 L CB -0.607 41.398 42.059 -0.090 0.000 0.890 138 L HN 0.390 nan 8.230 nan 0.000 0.431 139 I N -0.674 119.874 120.570 -0.036 0.000 2.127 139 I HA -0.357 3.814 4.170 0.002 0.000 0.241 139 I C 2.845 178.963 176.117 0.002 0.000 1.075 139 I CA 1.310 62.600 61.300 -0.017 0.000 1.334 139 I CB -0.415 37.574 38.000 -0.019 0.000 1.040 139 I HN 0.248 nan 8.210 nan 0.000 0.405 140 R N 0.816 121.315 120.500 -0.001 0.000 2.112 140 R HA -0.282 4.059 4.340 0.002 0.000 0.242 140 R C 2.323 178.641 176.300 0.030 0.000 1.137 140 R CA 2.198 58.305 56.100 0.011 0.000 0.944 140 R CB -0.242 30.053 30.300 -0.009 0.000 0.857 140 R HN 0.461 nan 8.270 nan 0.000 0.435 141 Q N -0.799 119.004 119.800 0.007 0.000 2.079 141 Q HA -0.084 4.258 4.340 0.002 0.000 0.200 141 Q C 2.114 178.157 176.000 0.073 0.000 0.974 141 Q CA 1.573 57.386 55.803 0.016 0.000 0.840 141 Q CB -0.056 28.670 28.738 -0.020 0.000 0.898 141 Q HN 0.456 nan 8.270 nan 0.000 0.430 142 A N 0.883 123.729 122.820 0.044 0.000 1.929 142 A HA -0.214 4.107 4.320 0.002 0.000 0.216 142 A C 1.971 179.583 177.584 0.047 0.000 1.176 142 A CA 1.174 53.236 52.037 0.043 0.000 0.628 142 A CB -0.345 18.668 19.000 0.023 0.000 0.816 142 A HN 0.320 nan 8.150 nan 0.000 0.444 143 Q N -1.166 118.664 119.800 0.050 0.000 2.061 143 Q HA -0.229 4.113 4.340 0.002 0.000 0.204 143 Q C 2.171 178.207 176.000 0.061 0.000 0.984 143 Q CA 1.557 57.387 55.803 0.045 0.000 0.846 143 Q CB -0.478 28.285 28.738 0.043 0.000 0.902 143 Q HN 0.894 nan 8.270 nan 0.000 0.421 144 H N 1.206 120.274 119.070 -0.004 0.000 2.319 144 H HA -0.150 4.407 4.556 0.001 0.000 0.299 144 H C 1.516 176.842 175.328 -0.003 0.000 1.092 144 H CA 1.882 57.928 56.048 -0.004 0.000 1.302 144 H CB 0.323 30.081 29.762 -0.006 0.000 1.373 144 H HN 0.354 nan 8.280 nan 0.000 0.497 145 E N -0.067 120.166 120.200 0.055 0.000 2.106 145 E HA -0.096 4.255 4.350 0.002 0.000 0.192 145 E C 2.580 179.146 176.600 -0.057 0.000 0.984 145 E CA 0.938 57.334 56.400 -0.008 0.000 0.806 145 E CB 0.111 29.845 29.700 0.057 0.000 0.750 145 E HN 0.196 nan 8.360 nan 0.000 0.458 146 V N 1.521 121.417 119.914 -0.031 0.000 2.282 146 V HA -0.344 3.777 4.120 0.002 0.000 0.249 146 V C 2.293 178.349 176.094 -0.063 0.000 1.057 146 V CA 2.183 64.462 62.300 -0.036 0.000 1.032 146 V CB -0.645 31.169 31.823 -0.015 0.000 0.645 146 V HN 0.382 nan 8.190 nan 0.000 0.447 147 A N -1.038 121.725 122.820 -0.094 0.000 1.970 147 A HA -0.067 4.255 4.320 0.002 0.000 0.216 147 A C 2.198 179.702 177.584 -0.133 0.000 1.170 147 A CA 0.924 52.904 52.037 -0.095 0.000 0.645 147 A CB -0.231 18.719 19.000 -0.084 0.000 0.816 147 A HN 0.434 nan 8.150 nan 0.000 0.447 148 R N -0.607 119.757 120.500 -0.226 0.000 2.334 148 R HA 0.097 4.438 4.340 0.002 0.000 0.216 148 R C -0.152 176.066 176.300 -0.136 0.000 0.905 148 R CA 0.370 56.334 56.100 -0.228 0.000 1.064 148 R CB -0.604 29.446 30.300 -0.416 0.000 1.046 148 R HN 0.749 nan 8.270 nan 0.000 0.508 149 N N 1.708 120.346 118.700 -0.102 0.000 2.708 149 N HA -0.181 4.561 4.740 0.002 0.000 0.255 149 N C -1.047 174.437 175.510 -0.044 0.000 1.046 149 N CA 0.436 53.452 53.050 -0.057 0.000 0.715 149 N CB -0.242 38.220 38.487 -0.043 0.000 0.895 149 N HN 0.209 nan 8.380 nan 0.000 0.545 150 K N 0.639 121.013 120.400 -0.043 0.000 2.090 150 K HA 0.412 4.734 4.320 0.002 0.000 0.249 150 K C -2.244 174.355 176.600 -0.002 0.000 0.995 150 K CA -1.556 54.723 56.287 -0.013 0.000 0.914 150 K CB 0.543 33.047 32.500 0.006 0.000 1.057 150 K HN 0.082 nan 8.250 nan 0.000 0.462 151 P HA -0.068 nan 4.420 nan 0.000 0.257 151 P C -2.368 174.940 177.300 0.013 0.000 1.162 151 P CA -0.560 62.545 63.100 0.010 0.000 0.762 151 P CB -0.315 31.393 31.700 0.014 0.000 0.753 152 P HA 0.060 nan 4.420 nan 0.000 0.231 152 P C 0.632 177.944 177.300 0.019 0.000 1.756 152 P CA 0.076 63.184 63.100 0.013 0.000 0.990 152 P CB -0.176 31.527 31.700 0.005 0.000 1.973 153 A N 1.758 124.593 122.820 0.024 0.000 1.930 153 A HA -0.108 4.213 4.320 0.002 0.000 0.217 153 A C 2.078 179.679 177.584 0.029 0.000 1.175 153 A CA 1.775 53.828 52.037 0.027 0.000 0.627 153 A CB -1.370 17.645 19.000 0.024 0.000 0.815 153 A HN 0.287 nan 8.150 nan 0.000 0.443 154 T N 0.442 115.012 114.554 0.026 0.000 2.995 154 T HA -0.096 4.256 4.350 0.002 0.000 0.269 154 T C 2.277 176.993 174.700 0.027 0.000 1.091 154 T CA 1.512 63.625 62.100 0.021 0.000 1.128 154 T CB -0.318 68.559 68.868 0.015 0.000 0.891 154 T HN 0.790 nan 8.240 nan 0.000 0.492 155 S N 2.297 118.015 115.700 0.030 0.000 2.355 155 S HA -0.110 4.361 4.470 0.002 0.000 0.222 155 S C 2.063 176.702 174.600 0.065 0.000 1.031 155 S CA 0.521 58.742 58.200 0.035 0.000 0.993 155 S CB -0.412 62.798 63.200 0.017 0.000 0.859 155 S HN 0.403 nan 8.310 nan 0.000 0.453 156 R N 1.696 122.233 120.500 0.062 0.000 2.119 156 R HA -0.127 4.214 4.340 0.002 0.000 0.246 156 R C 2.523 178.898 176.300 0.125 0.000 1.146 156 R CA 1.979 58.142 56.100 0.106 0.000 0.962 156 R CB -0.414 29.933 30.300 0.078 0.000 0.863 156 R HN 0.557 nan 8.270 nan 0.000 0.442 157 K N 0.227 120.672 120.400 0.075 0.000 2.057 157 K HA -0.101 4.221 4.320 0.002 0.000 0.206 157 K C 2.155 178.796 176.600 0.069 0.000 1.050 157 K CA 1.272 57.593 56.287 0.056 0.000 0.935 157 K CB -0.175 32.335 32.500 0.017 0.000 0.715 157 K HN 0.167 nan 8.250 nan 0.000 0.439 158 I N 0.437 121.046 120.570 0.065 0.000 2.142 158 I HA -0.289 3.883 4.170 0.002 0.000 0.240 158 I C 2.283 178.443 176.117 0.073 0.000 1.078 158 I CA 1.140 62.475 61.300 0.059 0.000 1.343 158 I CB -0.282 37.731 38.000 0.021 0.000 1.046 158 I HN 0.039 nan 8.210 nan 0.000 0.405 159 F N 1.890 121.804 119.950 -0.060 0.000 2.120 159 F HA -0.294 4.234 4.527 0.002 0.000 0.300 159 F C 2.500 178.242 175.800 -0.096 0.000 1.095 159 F CA 1.881 59.819 58.000 -0.102 0.000 1.249 159 F CB -0.412 38.522 39.000 -0.109 0.000 0.995 159 F HN -0.119 nan 8.300 nan 0.000 0.480 160 K N -1.297 119.073 120.400 -0.050 0.000 2.032 160 K HA -0.281 4.041 4.320 0.002 0.000 0.209 160 K C 2.239 178.766 176.600 -0.122 0.000 1.048 160 K CA 1.916 58.134 56.287 -0.114 0.000 0.927 160 K CB -0.695 31.813 32.500 0.013 0.000 0.712 160 K HN 0.393 nan 8.250 nan 0.000 0.441 161 Y N 1.808 122.012 120.300 -0.161 0.000 2.200 161 Y HA -0.145 4.406 4.550 0.002 0.000 0.290 161 Y C 1.751 177.530 175.900 -0.201 0.000 1.137 161 Y CA 1.551 59.562 58.100 -0.149 0.000 1.163 161 Y CB -0.280 38.107 38.460 -0.121 0.000 0.988 161 Y HN 0.178 nan 8.280 nan 0.000 0.518 162 I N -1.491 118.852 120.570 -0.377 0.000 2.394 162 I HA -0.195 3.976 4.170 0.002 0.000 0.251 162 I C 2.313 178.121 176.117 -0.514 0.000 1.136 162 I CA 1.369 62.369 61.300 -0.500 0.000 1.425 162 I CB -0.568 37.204 38.000 -0.381 0.000 1.079 162 I HN 0.056 nan 8.210 nan 0.000 0.425 163 R N 1.097 121.281 120.500 -0.527 0.000 2.081 163 R HA -0.144 4.198 4.340 0.002 0.000 0.235 163 R C 2.266 178.373 176.300 -0.322 0.000 1.131 163 R CA 1.986 57.793 56.100 -0.488 0.000 0.960 163 R CB -0.250 29.707 30.300 -0.570 0.000 0.856 163 R HN 0.542 nan 8.270 nan 0.000 0.436 164 E N 0.467 120.489 120.200 -0.297 0.000 2.051 164 E HA -0.194 4.157 4.350 0.002 0.000 0.192 164 E C 2.033 178.489 176.600 -0.240 0.000 0.991 164 E CA 1.228 57.501 56.400 -0.213 0.000 0.799 164 E CB -0.096 29.513 29.700 -0.152 0.000 0.748 164 E HN 0.249 nan 8.360 nan 0.000 0.449 165 L N 0.631 121.618 121.223 -0.393 0.000 2.042 165 L HA -0.231 4.111 4.340 0.002 0.000 0.210 165 L C 2.189 178.979 176.870 -0.133 0.000 1.076 165 L CA 1.358 56.005 54.840 -0.321 0.000 0.749 165 L CB -0.340 41.421 42.059 -0.498 0.000 0.893 165 L HN 0.110 nan 8.230 nan 0.000 0.432 166 D N -0.152 120.138 120.400 -0.183 0.000 2.347 166 D HA -0.135 4.506 4.640 0.002 0.000 0.215 166 D C 0.469 176.764 176.300 -0.007 0.000 0.976 166 D CA 0.255 54.277 54.000 0.037 0.000 0.884 166 D CB 0.196 40.964 40.800 -0.053 0.000 0.915 166 D HN 0.266 nan 8.370 nan 0.000 0.526 167 E N -1.115 119.046 120.200 -0.063 0.000 2.513 167 E HA -0.258 4.093 4.350 0.002 0.000 0.257 167 E C -0.308 176.269 176.600 -0.038 0.000 1.098 167 E CA 0.068 56.441 56.400 -0.044 0.000 0.752 167 E CB -2.175 27.518 29.700 -0.012 0.000 1.324 167 E HN 0.286 nan 8.360 nan 0.000 0.403 168 L N 2.576 123.746 121.223 -0.088 0.000 2.515 168 L HA 0.001 4.342 4.340 0.002 0.000 0.281 168 L C 1.399 178.272 176.870 0.005 0.000 1.131 168 L CA 0.386 55.177 54.840 -0.083 0.000 0.905 168 L CB 0.477 42.409 42.059 -0.213 0.000 1.246 168 L HN 0.119 nan 8.230 nan 0.000 0.463 169 Q N 0.000 119.859 119.800 0.098 0.000 2.315 169 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 169 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 169 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 169 Q HN 0.000 nan 8.270 nan 0.000 0.481