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 1cfy_1_A DATA FIRST_RESID 6 DATA SEQUENCE VAVADESLTA FNDLKLGKKY KFILFGLNDA KTEIVVKETS TDPSYDAFLE DATA SEQUENCE KLPENDCLYA IYDFEYEING NEGKRSKIVF FTWSPDTAPV RSKMVYASSK DATA SEQUENCE DALRRALNGV STDVQGTDFS EVSYDSVLER VSR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.080 176.094 -0.023 0.000 1.182 6 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 6 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 7 A N -0.203 122.610 122.820 -0.011 0.000 2.303 7 A HA 0.837 5.158 4.320 0.001 0.000 0.317 7 A C -0.409 177.171 177.584 -0.005 0.000 1.149 7 A CA -0.588 51.444 52.037 -0.009 0.000 0.822 7 A CB 1.272 20.274 19.000 0.003 0.000 1.131 7 A HN 1.575 nan 8.150 nan 0.000 0.493 8 V N 2.403 122.309 119.914 -0.013 0.000 2.364 8 V HA 0.461 4.582 4.120 0.001 0.000 0.272 8 V C 0.980 177.093 176.094 0.031 0.000 1.036 8 V CA -0.206 62.089 62.300 -0.009 0.000 0.880 8 V CB 0.588 32.383 31.823 -0.048 0.000 0.991 8 V HN 1.131 nan 8.190 nan 0.000 0.460 9 A N 3.360 126.221 122.820 0.067 0.000 2.520 9 A HA 0.085 4.406 4.320 0.001 0.000 0.235 9 A C 1.299 178.937 177.584 0.090 0.000 1.065 9 A CA 0.100 52.185 52.037 0.081 0.000 0.764 9 A CB -0.014 19.049 19.000 0.105 0.000 1.002 9 A HN 0.920 nan 8.150 nan 0.000 0.502 10 D N 0.309 120.756 120.400 0.077 0.000 2.117 10 D HA -0.193 4.448 4.640 0.001 0.000 0.197 10 D C 1.962 178.327 176.300 0.109 0.000 0.987 10 D CA 1.891 55.939 54.000 0.080 0.000 0.829 10 D CB -0.031 40.806 40.800 0.062 0.000 0.961 10 D HN 0.838 nan 8.370 nan 0.000 0.460 11 E N -0.472 119.795 120.200 0.111 0.000 2.160 11 E HA -0.157 4.194 4.350 0.001 0.000 0.195 11 E C 1.897 178.609 176.600 0.185 0.000 0.991 11 E CA 1.331 57.806 56.400 0.126 0.000 0.810 11 E CB -0.265 29.496 29.700 0.102 0.000 0.742 11 E HN 0.045 nan 8.360 nan 0.000 0.466 12 S N 0.671 116.513 115.700 0.238 0.000 2.387 12 S HA -0.034 4.436 4.470 0.001 0.000 0.226 12 S C 1.779 176.620 174.600 0.401 0.000 1.026 12 S CA 0.551 59.004 58.200 0.422 0.000 0.972 12 S CB -0.103 63.362 63.200 0.441 0.000 0.814 12 S HN 0.202 nan 8.310 nan 0.000 0.477 13 L N 1.740 123.113 121.223 0.251 0.000 2.027 13 L HA -0.053 4.288 4.340 0.001 0.000 0.206 13 L C 2.440 179.479 176.870 0.283 0.000 1.074 13 L CA 1.768 56.756 54.840 0.247 0.000 0.745 13 L CB -2.015 40.136 42.059 0.153 0.000 0.898 13 L HN 0.299 nan 8.230 nan 0.000 0.433 14 T N 0.228 114.908 114.554 0.211 0.000 2.759 14 T HA -0.186 4.165 4.350 0.001 0.000 0.269 14 T C 1.909 176.732 174.700 0.206 0.000 1.042 14 T CA 1.403 63.607 62.100 0.173 0.000 1.140 14 T CB -0.195 68.751 68.868 0.130 0.000 0.864 14 T HN 0.443 nan 8.240 nan 0.000 0.455 15 A N 0.928 123.910 122.820 0.269 0.000 1.898 15 A HA 0.021 4.342 4.320 0.001 0.000 0.216 15 A C 2.000 179.804 177.584 0.368 0.000 1.181 15 A CA 1.189 53.422 52.037 0.327 0.000 0.620 15 A CB -0.899 18.243 19.000 0.236 0.000 0.819 15 A HN 0.477 nan 8.150 nan 0.000 0.442 16 F N 1.719 121.842 119.950 0.288 0.000 2.102 16 F HA -0.192 4.335 4.527 0.001 0.000 0.298 16 F C 1.940 177.850 175.800 0.183 0.000 1.105 16 F CA 2.004 60.170 58.000 0.277 0.000 1.239 16 F CB -0.326 38.834 39.000 0.267 0.000 0.991 16 F HN 0.204 nan 8.300 nan 0.000 0.474 17 N N 0.750 119.497 118.700 0.078 0.000 2.166 17 N HA -0.171 4.570 4.740 0.001 0.000 0.186 17 N C 1.447 176.899 175.510 -0.097 0.000 1.019 17 N CA 1.555 54.564 53.050 -0.069 0.000 0.856 17 N CB -0.674 37.845 38.487 0.053 0.000 0.993 17 N HN 0.362 nan 8.380 nan 0.000 0.426 18 D N 0.772 121.155 120.400 -0.028 0.000 2.144 18 D HA -0.096 4.545 4.640 0.001 0.000 0.200 18 D C 2.074 178.291 176.300 -0.139 0.000 0.978 18 D CA 0.289 54.235 54.000 -0.090 0.000 0.833 18 D CB -0.146 40.594 40.800 -0.099 0.000 0.961 18 D HN 0.252 nan 8.370 nan 0.000 0.470 19 L N 0.478 121.653 121.223 -0.082 0.000 2.072 19 L HA -0.107 4.233 4.340 0.001 0.000 0.205 19 L C 2.248 179.028 176.870 -0.150 0.000 1.079 19 L CA 1.321 56.119 54.840 -0.071 0.000 0.752 19 L CB -0.057 42.043 42.059 0.068 0.000 0.906 19 L HN -0.139 nan 8.230 nan 0.000 0.436 20 K N 0.002 120.226 120.400 -0.293 0.000 1.984 20 K HA -0.157 4.164 4.320 0.001 0.000 0.209 20 K C 2.006 178.505 176.600 -0.168 0.000 1.046 20 K CA 1.941 58.043 56.287 -0.308 0.000 0.934 20 K CB -0.163 31.984 32.500 -0.588 0.000 0.717 20 K HN 0.387 nan 8.250 nan 0.000 0.438 21 L N -0.869 120.265 121.223 -0.148 0.000 2.307 21 L HA 0.112 4.453 4.340 0.001 0.000 0.211 21 L C 2.125 178.944 176.870 -0.085 0.000 1.099 21 L CA 0.781 55.566 54.840 -0.091 0.000 0.816 21 L CB 0.143 42.161 42.059 -0.069 0.000 0.952 21 L HN 0.372 nan 8.230 nan 0.000 0.455 22 G N -1.796 106.940 108.800 -0.106 0.000 3.159 22 G HA2 0.014 3.975 3.960 0.001 0.000 0.232 22 G HA3 0.014 3.975 3.960 0.001 0.000 0.232 22 G C 0.635 175.462 174.900 -0.122 0.000 1.116 22 G CA -0.256 44.779 45.100 -0.110 0.000 0.767 22 G HN 0.061 nan 8.290 nan 0.000 0.547 23 K N -0.247 120.083 120.400 -0.115 0.000 3.020 23 K HA -0.198 4.123 4.320 0.001 0.000 0.266 23 K C 1.503 178.010 176.600 -0.155 0.000 1.067 23 K CA 0.955 57.179 56.287 -0.105 0.000 0.780 23 K CB -1.404 31.049 32.500 -0.078 0.000 1.220 23 K HN 0.517 nan 8.250 nan 0.000 0.483 24 K N -0.762 119.487 120.400 -0.251 0.000 2.097 24 K HA -0.111 4.209 4.320 0.001 0.000 0.206 24 K C -0.024 176.263 176.600 -0.522 0.000 1.049 24 K CA 1.325 57.340 56.287 -0.452 0.000 0.933 24 K CB 0.131 32.216 32.500 -0.692 0.000 0.717 24 K HN 0.248 nan 8.250 nan 0.000 0.442 25 Y N -1.027 119.209 120.300 -0.106 0.000 2.576 25 Y HA 0.224 4.775 4.550 0.001 0.000 0.346 25 Y C 0.619 176.421 175.900 -0.164 0.000 1.018 25 Y CA -1.203 56.805 58.100 -0.154 0.000 1.050 25 Y CB 1.542 39.898 38.460 -0.173 0.000 1.280 25 Y HN -0.310 nan 8.280 nan 0.000 0.474 26 K N 1.201 121.573 120.400 -0.047 0.000 2.166 26 K HA 0.194 4.515 4.320 0.001 0.000 0.201 26 K C -0.734 175.747 176.600 -0.198 0.000 1.052 26 K CA 1.014 57.209 56.287 -0.152 0.000 0.969 26 K CB 0.201 32.623 32.500 -0.129 0.000 0.761 26 K HN 0.541 nan 8.250 nan 0.000 0.459 27 F N -1.773 118.055 119.950 -0.204 0.000 2.668 27 F HA 0.597 5.125 4.527 0.001 0.000 0.309 27 F C -1.301 174.442 175.800 -0.094 0.000 1.117 27 F CA -1.603 56.299 58.000 -0.164 0.000 0.951 27 F CB 1.113 40.002 39.000 -0.185 0.000 1.323 27 F HN -0.293 nan 8.300 nan 0.000 0.451 28 I N 2.860 123.527 120.570 0.163 0.000 2.569 28 I HA 0.433 4.604 4.170 0.001 0.000 0.290 28 I C -1.272 174.827 176.117 -0.031 0.000 1.088 28 I CA -0.738 60.480 61.300 -0.138 0.000 1.047 28 I CB 2.285 40.086 38.000 -0.332 0.000 1.237 28 I HN 0.551 nan 8.210 nan 0.000 0.421 29 L N 5.692 126.843 121.223 -0.121 0.000 2.296 29 L HA 0.583 4.924 4.340 0.001 0.000 0.286 29 L C -1.079 175.709 176.870 -0.137 0.000 1.023 29 L CA -0.390 54.454 54.840 0.006 0.000 0.812 29 L CB 0.954 43.046 42.059 0.054 0.000 1.223 29 L HN 0.385 nan 8.230 nan 0.000 0.421 30 F N 0.716 120.783 119.950 0.195 0.000 2.556 30 F HA 0.869 5.397 4.527 0.001 0.000 0.327 30 F C 0.728 176.709 175.800 0.302 0.000 1.059 30 F CA -0.594 57.553 58.000 0.245 0.000 0.953 30 F CB 2.264 41.456 39.000 0.320 0.000 1.227 30 F HN 0.438 nan 8.300 nan 0.000 0.478 31 G N 0.686 109.787 108.800 0.502 0.000 2.649 31 G HA2 0.598 4.559 3.960 0.001 0.000 0.290 31 G HA3 0.598 4.559 3.960 0.001 0.000 0.290 31 G C -2.072 173.018 174.900 0.317 0.000 1.426 31 G CA -0.928 44.434 45.100 0.438 0.000 0.794 31 G HN 0.529 nan 8.290 nan 0.000 0.483 32 L N 1.238 122.582 121.223 0.201 0.000 2.375 32 L HA 0.315 4.656 4.340 0.001 0.000 0.271 32 L C 0.703 177.630 176.870 0.095 0.000 1.107 32 L CA -1.004 53.876 54.840 0.067 0.000 0.806 32 L CB 1.062 43.054 42.059 -0.112 0.000 1.146 32 L HN 0.751 nan 8.230 nan 0.000 0.447 33 N N 0.271 119.014 118.700 0.071 0.000 2.347 33 N HA 0.008 4.749 4.740 0.001 0.000 0.253 33 N C 0.271 175.812 175.510 0.051 0.000 1.274 33 N CA -0.404 52.685 53.050 0.065 0.000 0.941 33 N CB 0.286 38.806 38.487 0.054 0.000 1.200 33 N HN 0.486 nan 8.380 nan 0.000 0.514 34 D N -0.335 120.092 120.400 0.045 0.000 2.123 34 D HA -0.167 4.474 4.640 0.001 0.000 0.196 34 D C 1.353 177.671 176.300 0.029 0.000 0.992 34 D CA 2.041 56.064 54.000 0.038 0.000 0.833 34 D CB -0.409 40.411 40.800 0.033 0.000 0.954 34 D HN 0.738 nan 8.370 nan 0.000 0.455 35 A N 0.788 123.624 122.820 0.026 0.000 2.248 35 A HA -0.113 4.208 4.320 0.001 0.000 0.210 35 A C 0.782 178.374 177.584 0.013 0.000 1.174 35 A CA 0.425 52.474 52.037 0.019 0.000 0.750 35 A CB -0.167 18.843 19.000 0.018 0.000 0.780 35 A HN 0.050 nan 8.150 nan 0.000 0.478 36 K N -1.060 119.348 120.400 0.013 0.000 3.020 36 K HA -0.207 4.113 4.320 0.001 0.000 0.266 36 K C 0.909 177.505 176.600 -0.006 0.000 1.067 36 K CA 1.533 57.817 56.287 -0.004 0.000 0.780 36 K CB -2.835 29.660 32.500 -0.009 0.000 1.220 36 K HN 0.883 nan 8.250 nan 0.000 0.483 37 T N -2.308 112.249 114.554 0.006 0.000 3.037 37 T HA 0.083 4.434 4.350 0.001 0.000 0.252 37 T C 0.541 175.246 174.700 0.009 0.000 1.073 37 T CA 0.487 62.590 62.100 0.006 0.000 1.091 37 T CB 0.199 69.073 68.868 0.011 0.000 0.935 37 T HN 0.523 nan 8.240 nan 0.000 0.488 38 E N 0.336 120.548 120.200 0.021 0.000 2.407 38 E HA 0.510 4.861 4.350 0.001 0.000 0.279 38 E C -1.629 175.009 176.600 0.063 0.000 1.012 38 E CA -1.192 55.228 56.400 0.033 0.000 0.800 38 E CB 1.032 30.755 29.700 0.037 0.000 1.276 38 E HN 0.164 nan 8.360 nan 0.000 0.452 39 I N 2.348 122.965 120.570 0.079 0.000 2.322 39 I HA 0.239 4.410 4.170 0.001 0.000 0.292 39 I C 0.210 176.450 176.117 0.205 0.000 1.060 39 I CA -0.695 60.697 61.300 0.153 0.000 1.309 39 I CB 0.782 38.846 38.000 0.106 0.000 1.415 39 I HN 0.423 nan 8.210 nan 0.000 0.492 40 V N 4.958 125.016 119.914 0.239 0.000 3.177 40 V HA 0.605 4.726 4.120 0.001 0.000 0.319 40 V C -0.117 176.136 176.094 0.266 0.000 1.125 40 V CA -0.891 61.542 62.300 0.223 0.000 1.029 40 V CB 1.970 33.874 31.823 0.135 0.000 1.119 40 V HN 0.431 nan 8.190 nan 0.000 0.452 41 V N 1.795 121.791 119.914 0.136 0.000 2.465 41 V HA 0.529 4.650 4.120 0.001 0.000 0.279 41 V C 0.722 176.788 176.094 -0.046 0.000 1.045 41 V CA -0.178 62.088 62.300 -0.056 0.000 0.938 41 V CB 1.157 32.857 31.823 -0.205 0.000 0.986 41 V HN 0.961 nan 8.190 nan 0.000 0.467 42 K N 3.837 124.198 120.400 -0.064 0.000 2.308 42 K HA 0.354 4.675 4.320 0.001 0.000 0.197 42 K C 0.300 176.854 176.600 -0.075 0.000 1.049 42 K CA 0.503 56.773 56.287 -0.029 0.000 0.991 42 K CB 0.397 32.909 32.500 0.020 0.000 0.836 42 K HN 0.825 nan 8.250 nan 0.000 0.500 43 E N -0.207 119.910 120.200 -0.138 0.000 2.388 43 E HA 0.272 4.623 4.350 0.001 0.000 0.280 43 E C -1.590 174.826 176.600 -0.307 0.000 1.019 43 E CA -0.453 55.848 56.400 -0.165 0.000 0.806 43 E CB 1.549 31.207 29.700 -0.070 0.000 1.246 43 E HN 0.062 nan 8.360 nan 0.000 0.443 44 T N -0.646 113.656 114.554 -0.419 0.000 2.896 44 T HA 0.873 5.223 4.350 0.001 0.000 0.297 44 T C -0.812 173.505 174.700 -0.638 0.000 1.108 44 T CA -0.652 61.027 62.100 -0.702 0.000 1.004 44 T CB 1.618 69.783 68.868 -1.171 0.000 1.159 44 T HN 0.423 nan 8.240 nan 0.000 0.499 45 S N -0.496 114.753 115.700 -0.752 0.000 2.552 45 S HA 0.591 5.061 4.470 0.001 0.000 0.272 45 S C 0.203 174.584 174.600 -0.365 0.000 1.150 45 S CA -0.050 57.780 58.200 -0.617 0.000 0.849 45 S CB 1.403 63.937 63.200 -1.111 0.000 1.113 45 S HN 1.317 nan 8.310 nan 0.000 0.458 46 T N -0.861 113.596 114.554 -0.161 0.000 3.040 46 T HA 0.289 4.639 4.350 0.001 0.000 0.266 46 T C -0.017 174.664 174.700 -0.032 0.000 1.005 46 T CA -0.204 61.855 62.100 -0.067 0.000 0.906 46 T CB -0.111 68.740 68.868 -0.028 0.000 1.082 46 T HN 0.479 nan 8.240 nan 0.000 0.531 47 D N 3.993 124.384 120.400 -0.015 0.000 2.363 47 D HA 0.121 4.762 4.640 0.001 0.000 0.263 47 D C -1.089 175.314 176.300 0.172 0.000 1.258 47 D CA -1.801 52.252 54.000 0.088 0.000 0.907 47 D CB 1.722 42.607 40.800 0.142 0.000 1.107 47 D HN 0.130 nan 8.370 nan 0.000 0.495 48 P HA -0.045 nan 4.420 nan 0.000 0.231 48 P C 0.481 177.901 177.300 0.202 0.000 1.168 48 P CA -0.011 63.174 63.100 0.142 0.000 0.779 48 P CB 0.354 32.098 31.700 0.072 0.000 0.844 49 S N -0.543 115.266 115.700 0.182 0.000 2.533 49 S HA -0.006 4.464 4.470 0.001 0.000 0.282 49 S C 0.853 175.608 174.600 0.258 0.000 1.304 49 S CA -0.466 57.835 58.200 0.169 0.000 1.063 49 S CB -0.130 63.140 63.200 0.116 0.000 0.881 49 S HN 0.045 nan 8.310 nan 0.000 0.493 50 Y N 3.887 124.262 120.300 0.125 0.000 2.373 50 Y HA -0.034 4.517 4.550 0.001 0.000 0.293 50 Y C 1.798 177.771 175.900 0.122 0.000 1.129 50 Y CA 1.666 59.857 58.100 0.152 0.000 1.226 50 Y CB 0.039 38.603 38.460 0.173 0.000 1.000 50 Y HN 0.727 nan 8.280 nan 0.000 0.549 51 D N -0.264 120.216 120.400 0.135 0.000 2.219 51 D HA -0.109 4.532 4.640 0.001 0.000 0.205 51 D C 2.087 178.361 176.300 -0.042 0.000 0.970 51 D CA 1.149 55.164 54.000 0.024 0.000 0.851 51 D CB -0.150 40.669 40.800 0.032 0.000 0.943 51 D HN 0.459 nan 8.370 nan 0.000 0.488 52 A N 0.078 122.915 122.820 0.028 0.000 2.119 52 A HA -0.090 4.231 4.320 0.001 0.000 0.217 52 A C 1.829 179.412 177.584 -0.000 0.000 1.153 52 A CA 0.375 52.445 52.037 0.056 0.000 0.692 52 A CB -0.504 18.594 19.000 0.164 0.000 0.799 52 A HN 0.202 nan 8.150 nan 0.000 0.458 53 F N 0.593 120.316 119.950 -0.378 0.000 2.094 53 F HA 0.007 4.535 4.527 0.001 0.000 0.291 53 F C 1.793 177.187 175.800 -0.677 0.000 1.109 53 F CA 1.347 58.817 58.000 -0.883 0.000 1.221 53 F CB -0.564 37.740 39.000 -1.158 0.000 1.014 53 F HN 0.111 nan 8.300 nan 0.000 0.473 54 L N 0.854 121.592 121.223 -0.808 0.000 2.079 54 L HA -0.241 4.100 4.340 0.001 0.000 0.210 54 L C 2.557 179.148 176.870 -0.464 0.000 1.081 54 L CA 2.018 56.445 54.840 -0.687 0.000 0.752 54 L CB -1.155 40.709 42.059 -0.325 0.000 0.896 54 L HN 0.391 nan 8.230 nan 0.000 0.433 55 E N 0.844 120.844 120.200 -0.334 0.000 2.333 55 E HA -0.243 4.107 4.350 0.001 0.000 0.198 55 E C 1.568 178.026 176.600 -0.236 0.000 1.007 55 E CA 1.142 57.397 56.400 -0.241 0.000 0.845 55 E CB -0.081 29.529 29.700 -0.150 0.000 0.766 55 E HN 0.454 nan 8.360 nan 0.000 0.507 56 K N 0.480 120.684 120.400 -0.325 0.000 2.387 56 K HA 0.244 4.565 4.320 0.001 0.000 0.198 56 K C -0.075 176.298 176.600 -0.379 0.000 1.022 56 K CA -0.180 55.943 56.287 -0.273 0.000 1.128 56 K CB 0.374 32.775 32.500 -0.165 0.000 0.853 56 K HN 0.138 nan 8.250 nan 0.000 0.523 57 L N 3.860 124.766 121.223 -0.529 0.000 2.283 57 L HA 0.219 4.560 4.340 0.001 0.000 0.287 57 L C -2.111 174.616 176.870 -0.239 0.000 1.073 57 L CA -2.161 52.241 54.840 -0.731 0.000 0.822 57 L CB 0.319 41.517 42.059 -1.436 0.000 1.186 57 L HN -0.128 nan 8.230 nan 0.000 0.436 58 P HA -0.059 nan 4.420 nan 0.000 0.261 58 P C 0.426 177.925 177.300 0.332 0.000 1.203 58 P CA 0.191 63.363 63.100 0.120 0.000 0.767 58 P CB 0.801 32.550 31.700 0.082 0.000 0.785 59 E N 3.611 123.986 120.200 0.291 0.000 2.160 59 E HA -0.217 4.133 4.350 0.001 0.000 0.195 59 E C 0.266 176.983 176.600 0.194 0.000 0.991 59 E CA 1.307 57.919 56.400 0.354 0.000 0.810 59 E CB 0.029 29.873 29.700 0.241 0.000 0.742 59 E HN 0.528 nan 8.360 nan 0.000 0.466 60 N N 0.146 118.909 118.700 0.106 0.000 2.291 60 N HA 0.103 4.843 4.740 0.001 0.000 0.244 60 N C -1.199 174.298 175.510 -0.022 0.000 1.216 60 N CA -0.275 52.786 53.050 0.018 0.000 0.879 60 N CB 0.851 39.348 38.487 0.016 0.000 1.167 60 N HN -0.025 nan 8.380 nan 0.000 0.515 61 D N -0.576 119.820 120.400 -0.008 0.000 2.579 61 D HA 0.429 5.070 4.640 0.001 0.000 0.257 61 D C -0.924 175.287 176.300 -0.147 0.000 1.176 61 D CA -0.467 53.486 54.000 -0.078 0.000 0.914 61 D CB 1.656 42.434 40.800 -0.036 0.000 1.431 61 D HN -0.053 nan 8.370 nan 0.000 0.454 62 C N 0.721 119.802 119.300 -0.364 0.000 2.349 62 C HA 0.992 5.453 4.460 0.001 0.000 0.361 62 C C -0.524 174.030 174.990 -0.728 0.000 1.189 62 C CA -0.478 58.178 59.018 -0.603 0.000 2.155 62 C CB 0.187 27.300 27.740 -1.046 0.000 2.336 62 C HN 0.552 nan 8.230 nan 0.000 0.540 63 L N -0.808 120.086 121.223 -0.548 0.000 3.020 63 L HA 0.636 4.977 4.340 0.001 0.000 0.273 63 L C -1.857 174.902 176.870 -0.186 0.000 1.018 63 L CA -0.831 53.809 54.840 -0.333 0.000 0.950 63 L CB 0.352 42.378 42.059 -0.054 0.000 1.510 63 L HN 0.575 nan 8.230 nan 0.000 0.404 64 Y N 0.145 120.598 120.300 0.255 0.000 2.446 64 Y HA 0.950 5.500 4.550 0.001 0.000 0.338 64 Y C 0.348 176.370 175.900 0.204 0.000 1.055 64 Y CA -0.245 57.945 58.100 0.149 0.000 1.101 64 Y CB 2.189 40.719 38.460 0.116 0.000 1.221 64 Y HN 1.009 nan 8.280 nan 0.000 0.460 65 A N 2.858 125.828 122.820 0.251 0.000 2.515 65 A HA 0.822 5.143 4.320 0.001 0.000 0.298 65 A C -1.867 175.949 177.584 0.387 0.000 1.059 65 A CA -0.630 51.632 52.037 0.376 0.000 0.698 65 A CB 1.314 20.524 19.000 0.350 0.000 1.289 65 A HN 0.542 nan 8.150 nan 0.000 0.404 66 I N 1.631 122.501 120.570 0.500 0.000 2.436 66 I HA 0.391 4.562 4.170 0.001 0.000 0.289 66 I C -1.382 175.021 176.117 0.476 0.000 1.010 66 I CA -0.343 61.275 61.300 0.530 0.000 1.098 66 I CB 1.352 39.744 38.000 0.652 0.000 1.266 66 I HN 0.757 nan 8.210 nan 0.000 0.434 67 Y N 4.676 125.186 120.300 0.350 0.000 2.442 67 Y HA 0.365 4.915 4.550 0.001 0.000 0.344 67 Y C -0.397 175.681 175.900 0.297 0.000 0.976 67 Y CA -0.752 57.483 58.100 0.225 0.000 1.040 67 Y CB 1.592 40.087 38.460 0.058 0.000 1.228 67 Y HN 0.474 nan 8.280 nan 0.000 0.451 68 D N 5.359 125.739 120.400 -0.033 0.000 2.479 68 D HA 0.120 4.761 4.640 0.001 0.000 0.218 68 D C -1.303 175.176 176.300 0.298 0.000 1.131 68 D CA 0.086 54.173 54.000 0.144 0.000 0.916 68 D CB -0.338 40.473 40.800 0.019 0.000 1.022 68 D HN 0.357 nan 8.370 nan 0.000 0.515 69 F N 2.524 122.727 119.950 0.422 0.000 2.421 69 F HA 0.214 4.742 4.527 0.001 0.000 0.358 69 F C 0.572 176.589 175.800 0.360 0.000 1.115 69 F CA -0.432 57.840 58.000 0.453 0.000 1.160 69 F CB 0.670 39.868 39.000 0.331 0.000 1.123 69 F HN 0.206 nan 8.300 nan 0.000 0.508 70 E N 6.319 126.596 120.200 0.129 0.000 2.166 70 E HA 0.331 4.681 4.350 0.001 0.000 0.275 70 E C -1.612 175.110 176.600 0.203 0.000 0.941 70 E CA -0.634 55.860 56.400 0.156 0.000 0.784 70 E CB 1.148 30.874 29.700 0.043 0.000 1.115 70 E HN 0.593 nan 8.360 nan 0.000 0.399 71 Y N 0.158 120.529 120.300 0.118 0.000 2.615 71 Y HA 0.465 5.016 4.550 0.001 0.000 0.341 71 Y C -1.179 174.781 175.900 0.100 0.000 1.089 71 Y CA -1.527 56.656 58.100 0.139 0.000 1.049 71 Y CB 0.626 39.234 38.460 0.246 0.000 1.296 71 Y HN 0.291 nan 8.280 nan 0.000 0.470 72 E N 2.053 122.332 120.200 0.131 0.000 2.152 72 E HA 0.334 4.685 4.350 0.001 0.000 0.285 72 E C -1.171 175.446 176.600 0.029 0.000 1.043 72 E CA -0.406 56.006 56.400 0.021 0.000 0.839 72 E CB 1.234 30.978 29.700 0.072 0.000 1.069 72 E HN 0.568 nan 8.360 nan 0.000 0.399 73 I N 3.969 124.474 120.570 -0.109 0.000 2.337 73 I HA 0.067 4.238 4.170 0.001 0.000 0.291 73 I C -0.113 176.011 176.117 0.012 0.000 1.046 73 I CA 0.099 61.383 61.300 -0.028 0.000 1.324 73 I CB -0.024 37.922 38.000 -0.090 0.000 1.409 73 I HN 0.447 nan 8.210 nan 0.000 0.494 74 N N 4.705 123.434 118.700 0.049 0.000 2.448 74 N HA 0.591 5.332 4.740 0.001 0.000 0.274 74 N C 0.186 175.711 175.510 0.024 0.000 1.239 74 N CA 0.385 53.455 53.050 0.034 0.000 0.982 74 N CB 1.469 39.981 38.487 0.043 0.000 1.199 74 N HN 0.786 nan 8.380 nan 0.000 0.576 75 G N 0.542 109.354 108.800 0.020 0.000 2.462 75 G HA2 -0.183 3.778 3.960 0.001 0.000 0.124 75 G HA3 -0.183 3.778 3.960 0.001 0.000 0.124 75 G C 0.057 174.963 174.900 0.010 0.000 1.062 75 G CA 0.233 45.342 45.100 0.015 0.000 0.764 75 G HN 0.963 nan 8.290 nan 0.000 0.485 76 N N -1.833 116.873 118.700 0.010 0.000 2.650 76 N HA -0.266 4.475 4.740 0.001 0.000 0.249 76 N C 0.114 175.625 175.510 0.001 0.000 1.155 76 N CA 1.803 54.857 53.050 0.007 0.000 0.747 76 N CB -0.836 37.654 38.487 0.006 0.000 1.132 76 N HN 0.754 nan 8.380 nan 0.000 0.564 77 E N 0.067 120.266 120.200 -0.001 0.000 2.313 77 E HA 0.587 4.937 4.350 0.001 0.000 0.272 77 E C 1.335 177.924 176.600 -0.019 0.000 1.038 77 E CA 0.122 56.516 56.400 -0.010 0.000 0.863 77 E CB 0.857 30.551 29.700 -0.010 0.000 1.060 77 E HN 0.359 nan 8.360 nan 0.000 0.402 78 G N 2.978 111.762 108.800 -0.026 0.000 2.313 78 G HA2 -0.063 3.898 3.960 0.001 0.000 0.283 78 G HA3 -0.063 3.898 3.960 0.001 0.000 0.283 78 G C -0.245 174.618 174.900 -0.063 0.000 1.476 78 G CA -0.102 44.977 45.100 -0.035 0.000 1.054 78 G HN 0.491 nan 8.290 nan 0.000 0.550 79 K N -0.804 119.549 120.400 -0.079 0.000 2.177 79 K HA 0.580 4.901 4.320 0.001 0.000 0.238 79 K C -0.157 176.326 176.600 -0.195 0.000 1.015 79 K CA -0.623 55.580 56.287 -0.140 0.000 0.922 79 K CB 1.058 33.503 32.500 -0.092 0.000 1.127 79 K HN 0.151 nan 8.250 nan 0.000 0.469 80 R N 0.260 120.551 120.500 -0.349 0.000 2.808 80 R HA 0.379 4.719 4.340 0.001 0.000 0.272 80 R C -1.133 175.037 176.300 -0.216 0.000 0.995 80 R CA -0.631 55.267 56.100 -0.337 0.000 0.917 80 R CB 2.199 32.157 30.300 -0.570 0.000 1.217 80 R HN 0.922 nan 8.270 nan 0.000 0.471 81 S N 0.792 116.488 115.700 -0.006 0.000 2.547 81 S HA 0.653 5.124 4.470 0.001 0.000 0.281 81 S C -0.930 173.808 174.600 0.230 0.000 1.118 81 S CA -0.929 57.361 58.200 0.150 0.000 0.947 81 S CB 2.489 65.749 63.200 0.099 0.000 1.053 81 S HN 0.430 nan 8.310 nan 0.000 0.482 82 K N 2.123 122.731 120.400 0.346 0.000 2.422 82 K HA 0.506 4.827 4.320 0.001 0.000 0.251 82 K C -1.104 175.671 176.600 0.292 0.000 0.933 82 K CA -0.683 55.775 56.287 0.285 0.000 0.798 82 K CB 2.180 34.846 32.500 0.278 0.000 1.238 82 K HN 0.657 nan 8.250 nan 0.000 0.428 83 I N 3.074 123.795 120.570 0.252 0.000 2.337 83 I HA 0.115 4.285 4.170 0.001 0.000 0.291 83 I C -0.266 176.024 176.117 0.288 0.000 1.046 83 I CA -0.759 60.722 61.300 0.302 0.000 1.324 83 I CB 0.962 39.161 38.000 0.332 0.000 1.409 83 I HN 0.131 nan 8.210 nan 0.000 0.494 84 V N 7.313 127.413 119.914 0.311 0.000 2.427 84 V HA 0.264 4.385 4.120 0.001 0.000 0.286 84 V C -0.330 175.917 176.094 0.254 0.000 1.034 84 V CA -0.629 61.767 62.300 0.161 0.000 0.893 84 V CB 1.529 33.334 31.823 -0.030 0.000 0.982 84 V HN 0.419 nan 8.190 nan 0.000 0.452 85 F N 5.480 125.449 119.950 0.032 0.000 2.404 85 F HA 0.679 5.207 4.527 0.001 0.000 0.354 85 F C -0.667 175.171 175.800 0.064 0.000 1.122 85 F CA -0.626 57.457 58.000 0.138 0.000 1.080 85 F CB 0.655 39.696 39.000 0.068 0.000 1.131 85 F HN 0.337 nan 8.300 nan 0.000 0.471 86 F N 3.095 123.010 119.950 -0.058 0.000 2.443 86 F HA 0.440 4.968 4.527 0.001 0.000 0.335 86 F C 0.248 176.082 175.800 0.057 0.000 1.104 86 F CA -0.704 57.352 58.000 0.093 0.000 1.013 86 F CB 1.979 41.089 39.000 0.185 0.000 1.136 86 F HN 0.233 nan 8.300 nan 0.000 0.470 87 T N 3.531 118.323 114.554 0.396 0.000 2.772 87 T HA 0.111 4.462 4.350 0.001 0.000 0.288 87 T C -1.187 173.702 174.700 0.315 0.000 0.994 87 T CA -0.450 61.869 62.100 0.365 0.000 0.951 87 T CB 0.484 69.564 68.868 0.353 0.000 0.933 87 T HN 0.569 nan 8.240 nan 0.000 0.447 88 W N 4.170 125.463 121.300 -0.012 0.000 2.318 88 W HA 0.475 5.136 4.660 0.001 0.000 0.315 88 W C -1.107 175.289 176.519 -0.206 0.000 1.033 88 W CA -0.847 56.424 57.345 -0.123 0.000 1.275 88 W CB 0.984 30.329 29.460 -0.191 0.000 1.250 88 W HN 0.529 nan 8.180 nan 0.000 0.421 89 S N 7.757 123.038 115.700 -0.699 0.000 2.312 89 S HA 0.238 4.708 4.470 0.001 0.000 0.173 89 S C -2.552 171.582 174.600 -0.777 0.000 1.488 89 S CA -0.983 56.845 58.200 -0.620 0.000 1.239 89 S CB 1.184 64.203 63.200 -0.301 0.000 1.215 89 S HN 0.286 nan 8.310 nan 0.000 0.438 90 P HA 0.154 nan 4.420 nan 0.000 0.269 90 P C 0.145 177.178 177.300 -0.445 0.000 1.209 90 P CA -0.038 62.528 63.100 -0.890 0.000 0.776 90 P CB 0.756 31.970 31.700 -0.810 0.000 0.876 91 D N 1.199 121.407 120.400 -0.321 0.000 2.158 91 D HA -0.130 4.511 4.640 0.001 0.000 0.197 91 D C 1.578 177.792 176.300 -0.145 0.000 0.995 91 D CA 2.026 55.914 54.000 -0.188 0.000 0.846 91 D CB -0.681 40.043 40.800 -0.126 0.000 0.941 91 D HN 0.509 nan 8.370 nan 0.000 0.456 92 T N -1.940 112.532 114.554 -0.136 0.000 3.194 92 T HA 0.387 4.738 4.350 0.001 0.000 0.251 92 T C 0.694 175.338 174.700 -0.093 0.000 1.132 92 T CA -0.114 61.935 62.100 -0.085 0.000 1.028 92 T CB 0.014 68.858 68.868 -0.040 0.000 0.976 92 T HN 0.095 nan 8.240 nan 0.000 0.535 93 A N 2.787 125.522 122.820 -0.143 0.000 2.340 93 A HA 0.636 4.956 4.320 0.001 0.000 0.268 93 A C -2.276 175.257 177.584 -0.085 0.000 1.100 93 A CA -1.971 49.991 52.037 -0.126 0.000 0.803 93 A CB 0.115 18.997 19.000 -0.196 0.000 1.043 93 A HN 0.266 nan 8.150 nan 0.000 0.488 94 P HA 0.046 nan 4.420 nan 0.000 0.266 94 P C 1.026 178.310 177.300 -0.027 0.000 1.195 94 P CA -0.079 63.003 63.100 -0.030 0.000 0.768 94 P CB 0.412 32.105 31.700 -0.011 0.000 0.838 95 V N 3.272 123.173 119.914 -0.021 0.000 2.568 95 V HA -0.249 3.872 4.120 0.001 0.000 0.253 95 V C 2.414 178.509 176.094 0.003 0.000 1.072 95 V CA 1.720 64.012 62.300 -0.015 0.000 1.084 95 V CB -0.913 30.903 31.823 -0.012 0.000 0.676 95 V HN 0.529 nan 8.190 nan 0.000 0.469 96 R N -0.137 120.369 120.500 0.010 0.000 2.115 96 R HA -0.027 4.314 4.340 0.001 0.000 0.230 96 R C 2.437 178.768 176.300 0.051 0.000 1.111 96 R CA 1.374 57.489 56.100 0.025 0.000 0.976 96 R CB -1.101 29.213 30.300 0.023 0.000 0.870 96 R HN 0.500 nan 8.270 nan 0.000 0.445 97 S N 1.241 116.973 115.700 0.053 0.000 2.345 97 S HA -0.034 4.437 4.470 0.001 0.000 0.219 97 S C 1.772 176.461 174.600 0.148 0.000 1.031 97 S CA 0.995 59.263 58.200 0.114 0.000 0.984 97 S CB 0.010 63.227 63.200 0.030 0.000 0.874 97 S HN 0.313 nan 8.310 nan 0.000 0.451 98 K N 0.881 121.305 120.400 0.039 0.000 2.103 98 K HA -0.111 4.210 4.320 0.001 0.000 0.207 98 K C 2.224 178.868 176.600 0.073 0.000 1.048 98 K CA 1.219 57.520 56.287 0.024 0.000 0.930 98 K CB -0.263 32.217 32.500 -0.033 0.000 0.716 98 K HN 0.355 nan 8.250 nan 0.000 0.444 99 M N 0.611 120.248 119.600 0.061 0.000 2.059 99 M HA -0.167 4.314 4.480 0.001 0.000 0.259 99 M C 2.261 178.602 176.300 0.068 0.000 1.072 99 M CA 1.523 56.855 55.300 0.052 0.000 1.117 99 M CB -0.129 32.492 32.600 0.034 0.000 1.320 99 M HN 0.069 nan 8.290 nan 0.000 0.408 100 V N -0.341 119.617 119.914 0.074 0.000 2.427 100 V HA -0.290 3.831 4.120 0.001 0.000 0.248 100 V C 1.853 177.954 176.094 0.013 0.000 1.051 100 V CA 1.854 64.170 62.300 0.026 0.000 1.048 100 V CB -0.661 31.156 31.823 -0.011 0.000 0.666 100 V HN 0.558 nan 8.190 nan 0.000 0.456 101 Y N 0.573 120.896 120.300 0.038 0.000 2.263 101 Y HA 0.010 4.561 4.550 0.001 0.000 0.292 101 Y C 2.531 178.528 175.900 0.161 0.000 1.130 101 Y CA 1.506 59.646 58.100 0.065 0.000 1.179 101 Y CB -0.685 37.711 38.460 -0.108 0.000 0.998 101 Y HN 0.330 nan 8.280 nan 0.000 0.532 102 A N -0.461 122.492 122.820 0.222 0.000 1.933 102 A HA -0.211 4.110 4.320 0.001 0.000 0.218 102 A C 2.379 180.039 177.584 0.125 0.000 1.175 102 A CA 2.148 54.282 52.037 0.162 0.000 0.628 102 A CB -0.972 18.085 19.000 0.094 0.000 0.814 102 A HN 0.472 nan 8.150 nan 0.000 0.444 103 S N -1.175 114.579 115.700 0.090 0.000 2.458 103 S HA -0.007 4.463 4.470 0.001 0.000 0.223 103 S C 1.804 176.430 174.600 0.043 0.000 1.019 103 S CA 1.133 59.363 58.200 0.050 0.000 0.937 103 S CB -0.326 62.890 63.200 0.026 0.000 0.788 103 S HN 0.396 nan 8.310 nan 0.000 0.511 104 S N 1.811 117.551 115.700 0.067 0.000 2.470 104 S HA 0.122 4.593 4.470 0.001 0.000 0.225 104 S C 1.620 176.234 174.600 0.024 0.000 1.006 104 S CA 0.525 58.748 58.200 0.039 0.000 0.934 104 S CB -0.254 62.964 63.200 0.029 0.000 0.778 104 S HN 0.634 nan 8.310 nan 0.000 0.517 105 K N 2.043 122.526 120.400 0.139 0.000 2.030 105 K HA -0.279 4.042 4.320 0.001 0.000 0.222 105 K C 1.157 177.667 176.600 -0.150 0.000 1.056 105 K CA 2.240 58.546 56.287 0.032 0.000 0.957 105 K CB -0.447 32.191 32.500 0.231 0.000 0.727 105 K HN 0.173 nan 8.250 nan 0.000 0.452 106 D N 0.187 120.526 120.400 -0.102 0.000 2.190 106 D HA -0.189 4.452 4.640 0.001 0.000 0.200 106 D C 1.801 177.994 176.300 -0.178 0.000 0.992 106 D CA 1.337 55.245 54.000 -0.154 0.000 0.854 106 D CB -0.332 40.409 40.800 -0.099 0.000 0.936 106 D HN 0.467 nan 8.370 nan 0.000 0.462 107 A N 1.055 123.787 122.820 -0.147 0.000 1.892 107 A HA -0.173 4.148 4.320 0.001 0.000 0.218 107 A C 2.262 179.727 177.584 -0.200 0.000 1.188 107 A CA 1.043 52.996 52.037 -0.141 0.000 0.631 107 A CB -0.756 18.179 19.000 -0.108 0.000 0.822 107 A HN 0.272 nan 8.150 nan 0.000 0.447 108 L N -1.508 119.548 121.223 -0.278 0.000 2.049 108 L HA -0.104 4.237 4.340 0.001 0.000 0.203 108 L C 2.734 179.360 176.870 -0.407 0.000 1.074 108 L CA 1.907 56.537 54.840 -0.350 0.000 0.749 108 L CB -0.417 41.353 42.059 -0.482 0.000 0.907 108 L HN 0.419 nan 8.230 nan 0.000 0.439 109 R N 0.607 120.793 120.500 -0.524 0.000 2.117 109 R HA -0.229 4.112 4.340 0.001 0.000 0.243 109 R C 2.366 178.384 176.300 -0.471 0.000 1.143 109 R CA 1.762 57.413 56.100 -0.749 0.000 0.968 109 R CB -0.638 29.180 30.300 -0.804 0.000 0.863 109 R HN 0.299 nan 8.270 nan 0.000 0.444 110 R N -0.482 119.826 120.500 -0.321 0.000 2.148 110 R HA 0.027 4.368 4.340 0.001 0.000 0.223 110 R C 1.429 177.611 176.300 -0.197 0.000 1.088 110 R CA 1.322 57.289 56.100 -0.222 0.000 0.985 110 R CB -0.175 30.027 30.300 -0.163 0.000 0.880 110 R HN 0.271 nan 8.270 nan 0.000 0.451 111 A N 0.882 123.569 122.820 -0.222 0.000 2.169 111 A HA 0.189 4.509 4.320 0.001 0.000 0.212 111 A C 0.821 178.264 177.584 -0.236 0.000 1.153 111 A CA 0.041 51.968 52.037 -0.182 0.000 0.756 111 A CB 0.136 19.037 19.000 -0.166 0.000 0.813 111 A HN 0.222 nan 8.150 nan 0.000 0.471 112 L N 1.548 122.541 121.223 -0.384 0.000 2.287 112 L HA 0.261 4.601 4.340 0.001 0.000 0.280 112 L C -0.154 176.513 176.870 -0.338 0.000 1.055 112 L CA -0.413 54.030 54.840 -0.662 0.000 0.863 112 L CB 0.335 41.734 42.059 -1.100 0.000 1.245 112 L HN 0.244 nan 8.230 nan 0.000 0.432 113 N N 2.428 121.108 118.700 -0.033 0.000 2.470 113 N HA 0.228 4.968 4.740 0.001 0.000 0.268 113 N C 0.859 176.552 175.510 0.305 0.000 1.136 113 N CA 1.016 54.133 53.050 0.110 0.000 0.961 113 N CB 1.389 39.950 38.487 0.125 0.000 1.067 113 N HN 0.881 nan 8.380 nan 0.000 0.468 114 G N 1.767 110.700 108.800 0.222 0.000 2.205 114 G HA2 -0.213 3.748 3.960 0.001 0.000 0.180 114 G HA3 -0.213 3.748 3.960 0.001 0.000 0.180 114 G C -0.116 174.946 174.900 0.270 0.000 1.004 114 G CA -0.437 44.821 45.100 0.263 0.000 0.670 114 G HN 0.496 nan 8.290 nan 0.000 0.496 115 V N 1.774 121.816 119.914 0.213 0.000 2.555 115 V HA 0.458 4.579 4.120 0.001 0.000 0.286 115 V C 1.477 177.642 176.094 0.118 0.000 1.044 115 V CA 0.975 63.389 62.300 0.189 0.000 1.026 115 V CB 1.452 33.337 31.823 0.103 0.000 0.981 115 V HN 0.299 nan 8.190 nan 0.000 0.480 116 S N 2.376 118.152 115.700 0.127 0.000 2.339 116 S HA 0.024 4.495 4.470 0.001 0.000 0.213 116 S C 0.912 175.533 174.600 0.036 0.000 1.033 116 S CA 0.900 59.148 58.200 0.080 0.000 0.950 116 S CB 0.201 63.458 63.200 0.095 0.000 0.893 116 S HN 0.894 nan 8.310 nan 0.000 0.492 117 T N 0.898 115.467 114.554 0.026 0.000 2.940 117 T HA 0.572 4.923 4.350 0.001 0.000 0.288 117 T C -2.010 172.676 174.700 -0.024 0.000 1.033 117 T CA -0.782 61.298 62.100 -0.034 0.000 1.033 117 T CB 1.597 70.402 68.868 -0.104 0.000 1.079 117 T HN -0.042 nan 8.240 nan 0.000 0.496 118 D N 1.125 121.497 120.400 -0.046 0.000 2.502 118 D HA 0.590 5.231 4.640 0.001 0.000 0.249 118 D C -1.136 175.122 176.300 -0.070 0.000 1.092 118 D CA -0.220 53.781 54.000 0.000 0.000 0.839 118 D CB 1.951 42.764 40.800 0.021 0.000 1.264 118 D HN 0.435 nan 8.370 nan 0.000 0.511 119 V N 2.588 122.434 119.914 -0.115 0.000 2.487 119 V HA 0.396 4.517 4.120 0.001 0.000 0.298 119 V C -0.568 175.556 176.094 0.051 0.000 1.028 119 V CA -0.840 61.382 62.300 -0.130 0.000 0.860 119 V CB 1.717 33.300 31.823 -0.401 0.000 0.991 119 V HN 0.409 nan 8.190 nan 0.000 0.427 120 Q N 3.327 123.171 119.800 0.073 0.000 2.331 120 Q HA 0.637 4.977 4.340 0.001 0.000 0.257 120 Q C -0.108 175.963 176.000 0.117 0.000 0.957 120 Q CA 0.019 55.888 55.803 0.110 0.000 0.923 120 Q CB 1.466 30.241 28.738 0.062 0.000 1.212 120 Q HN 0.890 nan 8.270 nan 0.000 0.443 121 G N 1.791 110.697 108.800 0.177 0.000 2.417 121 G HA2 0.451 4.412 3.960 0.001 0.000 0.320 121 G HA3 0.451 4.412 3.960 0.001 0.000 0.320 121 G C 0.240 175.038 174.900 -0.170 0.000 1.204 121 G CA -0.202 45.000 45.100 0.170 0.000 0.923 121 G HN 0.751 nan 8.290 nan 0.000 0.466 122 T N -1.333 113.083 114.554 -0.231 0.000 2.975 122 T HA 0.276 4.627 4.350 0.001 0.000 0.257 122 T C 0.244 174.679 174.700 -0.442 0.000 1.003 122 T CA 0.498 62.359 62.100 -0.398 0.000 0.932 122 T CB 0.182 68.919 68.868 -0.217 0.000 1.087 122 T HN 0.620 nan 8.240 nan 0.000 0.512 123 D N -0.951 119.297 120.400 -0.254 0.000 2.615 123 D HA 0.416 5.056 4.640 0.001 0.000 0.267 123 D C -0.065 176.290 176.300 0.091 0.000 1.236 123 D CA -1.075 52.858 54.000 -0.112 0.000 0.839 123 D CB 0.116 40.918 40.800 0.003 0.000 1.380 123 D HN -0.131 nan 8.370 nan 0.000 0.433 124 F N 0.197 120.315 119.950 0.280 0.000 2.293 124 F HA -0.064 4.464 4.527 0.001 0.000 0.300 124 F C 2.622 178.523 175.800 0.168 0.000 1.086 124 F CA 1.466 59.609 58.000 0.239 0.000 1.375 124 F CB -0.193 38.889 39.000 0.137 0.000 1.045 124 F HN 0.481 nan 8.300 nan 0.000 0.516 125 S N -0.419 115.449 115.700 0.281 0.000 2.428 125 S HA -0.136 4.334 4.470 0.001 0.000 0.230 125 S C 1.581 176.280 174.600 0.166 0.000 1.014 125 S CA 0.876 59.192 58.200 0.193 0.000 0.957 125 S CB -0.542 62.738 63.200 0.133 0.000 0.784 125 S HN 0.493 nan 8.310 nan 0.000 0.499 126 E N 0.995 121.293 120.200 0.162 0.000 2.478 126 E HA -0.000 4.350 4.350 0.001 0.000 0.198 126 E C 1.135 177.859 176.600 0.207 0.000 1.046 126 E CA 0.974 57.459 56.400 0.142 0.000 0.870 126 E CB 0.062 29.830 29.700 0.114 0.000 0.818 126 E HN 0.706 nan 8.360 nan 0.000 0.527 127 V N -1.834 118.246 119.914 0.276 0.000 3.166 127 V HA 0.180 4.301 4.120 0.001 0.000 0.332 127 V C 0.447 176.786 176.094 0.409 0.000 1.434 127 V CA -0.531 61.997 62.300 0.379 0.000 1.121 127 V CB 0.071 32.104 31.823 0.349 0.000 1.062 127 V HN 0.041 nan 8.190 nan 0.000 0.489 128 S N -0.628 115.245 115.700 0.289 0.000 2.589 128 S HA 0.249 4.720 4.470 0.001 0.000 0.265 128 S C 0.819 175.487 174.600 0.113 0.000 1.342 128 S CA 0.391 58.762 58.200 0.286 0.000 1.005 128 S CB 0.555 63.869 63.200 0.190 0.000 0.909 128 S HN 0.518 nan 8.310 nan 0.000 0.555 129 Y N 1.200 121.428 120.300 -0.119 0.000 2.128 129 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 129 Y C 1.916 177.704 175.900 -0.188 0.000 1.154 129 Y CA 2.423 60.239 58.100 -0.473 0.000 1.149 129 Y CB -0.520 37.768 38.460 -0.286 0.000 0.976 129 Y HN 0.748 nan 8.280 nan 0.000 0.505 130 D N -0.801 119.590 120.400 -0.016 0.000 2.117 130 D HA -0.148 4.493 4.640 0.001 0.000 0.198 130 D C 2.262 178.473 176.300 -0.148 0.000 0.982 130 D CA 1.681 55.645 54.000 -0.060 0.000 0.828 130 D CB -0.109 40.727 40.800 0.061 0.000 0.967 130 D HN 0.393 nan 8.370 nan 0.000 0.464 131 S N 0.337 115.976 115.700 -0.102 0.000 2.368 131 S HA -0.085 4.386 4.470 0.001 0.000 0.224 131 S C 2.390 176.859 174.600 -0.218 0.000 1.029 131 S CA 0.514 58.651 58.200 -0.105 0.000 0.988 131 S CB -0.231 62.956 63.200 -0.021 0.000 0.838 131 S HN 0.085 nan 8.310 nan 0.000 0.462 132 V N 2.050 121.780 119.914 -0.307 0.000 2.427 132 V HA -0.088 4.033 4.120 0.001 0.000 0.248 132 V C 2.250 177.864 176.094 -0.801 0.000 1.051 132 V CA 1.258 63.246 62.300 -0.519 0.000 1.048 132 V CB -0.760 30.752 31.823 -0.518 0.000 0.666 132 V HN 0.341 nan 8.190 nan 0.000 0.456 133 L N 0.649 121.388 121.223 -0.807 0.000 1.989 133 L HA -0.188 4.153 4.340 0.001 0.000 0.211 133 L C 2.516 179.112 176.870 -0.457 0.000 1.071 133 L CA 2.297 56.735 54.840 -0.671 0.000 0.749 133 L CB -0.932 40.842 42.059 -0.476 0.000 0.890 133 L HN 0.408 nan 8.230 nan 0.000 0.431 134 E N -0.042 119.970 120.200 -0.314 0.000 2.097 134 E HA -0.326 4.025 4.350 0.001 0.000 0.196 134 E C 2.426 178.882 176.600 -0.241 0.000 1.000 134 E CA 1.707 57.977 56.400 -0.216 0.000 0.804 134 E CB -0.186 29.428 29.700 -0.144 0.000 0.740 134 E HN 0.553 nan 8.360 nan 0.000 0.454 135 R N 0.235 120.563 120.500 -0.286 0.000 2.148 135 R HA -0.091 4.250 4.340 0.001 0.000 0.223 135 R C 2.491 178.610 176.300 -0.302 0.000 1.088 135 R CA 1.261 57.206 56.100 -0.259 0.000 0.985 135 R CB 0.017 30.165 30.300 -0.253 0.000 0.880 135 R HN 0.238 nan 8.270 nan 0.000 0.451 136 V N -3.422 116.223 119.914 -0.449 0.000 2.992 136 V HA 0.088 4.209 4.120 0.001 0.000 0.250 136 V C 1.721 177.502 176.094 -0.521 0.000 1.090 136 V CA 1.116 63.134 62.300 -0.469 0.000 1.101 136 V CB 0.461 31.933 31.823 -0.586 0.000 0.743 136 V HN 0.097 nan 8.190 nan 0.000 0.468 137 S N 0.603 115.978 115.700 -0.541 0.000 2.329 137 S HA 0.102 4.573 4.470 0.001 0.000 0.215 137 S C 1.230 175.749 174.600 -0.134 0.000 1.031 137 S CA 1.104 59.093 58.200 -0.352 0.000 0.985 137 S CB -0.179 62.889 63.200 -0.219 0.000 0.917 137 S HN 0.593 nan 8.310 nan 0.000 0.441 138 R N 0.000 120.423 120.500 -0.128 0.000 2.786 138 R HA 0.000 4.341 4.340 0.001 0.000 0.208 138 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 138 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535