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 1b93_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N 3.904 124.119 120.200 0.025 0.000 2.266 2 E HA 0.652 5.002 4.350 -0.000 0.000 0.277 2 E C -1.235 175.373 176.600 0.013 0.000 1.018 2 E CA -0.238 56.172 56.400 0.017 0.000 0.840 2 E CB 1.399 31.113 29.700 0.022 0.000 1.082 2 E HN 0.760 nan 8.360 nan 0.000 0.395 3 L N 1.356 122.584 121.223 0.009 0.000 2.342 3 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 3 L C 0.602 177.487 176.870 0.025 0.000 1.008 3 L CA -0.507 54.339 54.840 0.009 0.000 0.818 3 L CB 2.080 44.139 42.059 -0.001 0.000 1.296 3 L HN 0.441 nan 8.230 nan 0.000 0.427 4 T N -0.259 114.319 114.554 0.040 0.000 2.693 4 T HA 0.663 5.013 4.350 -0.000 0.000 0.278 4 T C -0.645 174.086 174.700 0.052 0.000 0.994 4 T CA -0.151 61.977 62.100 0.048 0.000 1.033 4 T CB 2.008 70.915 68.868 0.064 0.000 1.342 4 T HN 0.778 nan 8.240 nan 0.000 0.538 5 T N -0.450 114.135 114.554 0.051 0.000 2.916 5 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 5 T C -0.726 174.008 174.700 0.056 0.000 1.064 5 T CA -0.920 61.210 62.100 0.049 0.000 1.011 5 T CB 1.786 70.673 68.868 0.032 0.000 1.152 5 T HN 0.888 nan 8.240 nan 0.000 0.510 6 R N 0.161 120.693 120.500 0.054 0.000 2.740 6 R HA 0.641 4.981 4.340 -0.000 0.000 0.273 6 R C -1.586 174.734 176.300 0.033 0.000 0.998 6 R CA -0.614 55.513 56.100 0.045 0.000 0.900 6 R CB 1.999 32.335 30.300 0.060 0.000 1.223 6 R HN 0.714 nan 8.270 nan 0.000 0.466 7 T N 4.444 119.012 114.554 0.023 0.000 2.770 7 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 7 T C -0.084 174.629 174.700 0.022 0.000 0.988 7 T CA -0.645 61.467 62.100 0.019 0.000 0.957 7 T CB 0.700 69.578 68.868 0.016 0.000 0.930 7 T HN 0.332 nan 8.240 nan 0.000 0.443 8 L N 6.176 127.412 121.223 0.022 0.000 2.360 8 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 8 L C -1.715 175.169 176.870 0.023 0.000 1.121 8 L CA -1.996 52.860 54.840 0.027 0.000 0.845 8 L CB 0.138 42.206 42.059 0.016 0.000 1.143 8 L HN 0.315 nan 8.230 nan 0.000 0.452 9 P HA 0.018 nan 4.420 nan 0.000 0.272 9 P C 0.260 177.555 177.300 -0.008 0.000 1.240 9 P CA -0.248 62.867 63.100 0.025 0.000 0.791 9 P CB 0.943 32.676 31.700 0.054 0.000 0.978 10 A N 2.821 125.631 122.820 -0.016 0.000 1.883 10 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 10 A C 1.291 178.843 177.584 -0.054 0.000 1.186 10 A CA 1.319 53.340 52.037 -0.027 0.000 0.624 10 A CB -0.760 18.224 19.000 -0.027 0.000 0.822 10 A HN 0.519 nan 8.150 nan 0.000 0.444 11 R N 1.105 121.544 120.500 -0.101 0.000 2.210 11 R HA 0.235 4.575 4.340 -0.000 0.000 0.338 11 R C -0.628 175.626 176.300 -0.077 0.000 1.062 11 R CA -0.360 55.637 56.100 -0.171 0.000 0.902 11 R CB 0.744 30.896 30.300 -0.247 0.000 1.050 11 R HN 0.299 nan 8.270 nan 0.000 0.461 12 K N 2.382 122.872 120.400 0.150 0.000 2.202 12 K HA 0.126 4.446 4.320 -0.000 0.000 0.264 12 K C -0.270 176.292 176.600 -0.063 0.000 1.010 12 K CA -0.397 55.874 56.287 -0.026 0.000 0.940 12 K CB 0.830 33.213 32.500 -0.195 0.000 0.983 12 K HN 0.508 nan 8.250 nan 0.000 0.475 13 H N 1.334 120.467 119.070 0.105 0.000 2.690 13 H HA 0.301 4.857 4.556 -0.000 0.000 0.289 13 H C -0.245 175.176 175.328 0.156 0.000 1.089 13 H CA -0.185 55.986 56.048 0.204 0.000 1.299 13 H CB 0.012 29.835 29.762 0.100 0.000 1.405 13 H HN 0.269 nan 8.280 nan 0.000 0.463 14 I N 2.305 123.061 120.570 0.309 0.000 2.354 14 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 14 I C 0.147 176.420 176.117 0.260 0.000 0.989 14 I CA -0.890 60.549 61.300 0.233 0.000 1.188 14 I CB 1.511 39.639 38.000 0.214 0.000 1.342 14 I HN 0.555 nan 8.210 nan 0.000 0.457 15 A N 7.885 130.789 122.820 0.140 0.000 2.276 15 A HA 0.785 5.105 4.320 -0.000 0.000 0.316 15 A C -0.664 176.941 177.584 0.036 0.000 1.229 15 A CA -0.444 51.647 52.037 0.090 0.000 0.851 15 A CB 0.450 19.439 19.000 -0.019 0.000 1.165 15 A HN 0.709 nan 8.150 nan 0.000 0.513 16 L N 3.437 124.680 121.223 0.034 0.000 2.298 16 L HA 0.582 4.921 4.340 -0.000 0.000 0.284 16 L C -0.915 175.926 176.870 -0.049 0.000 1.013 16 L CA -0.620 54.206 54.840 -0.024 0.000 0.824 16 L CB 1.639 43.715 42.059 0.028 0.000 1.221 16 L HN 0.415 nan 8.230 nan 0.000 0.418 17 V N 2.271 122.134 119.914 -0.085 0.000 2.638 17 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 17 V C -0.308 175.876 176.094 0.151 0.000 1.052 17 V CA -0.524 61.747 62.300 -0.048 0.000 0.885 17 V CB 1.775 33.368 31.823 -0.384 0.000 0.999 17 V HN 0.811 nan 8.190 nan 0.000 0.424 18 A N 2.726 125.669 122.820 0.206 0.000 2.455 18 A HA 0.757 5.077 4.320 -0.000 0.000 0.300 18 A C -0.881 176.933 177.584 0.384 0.000 1.040 18 A CA -0.595 51.615 52.037 0.289 0.000 0.697 18 A CB 1.017 20.145 19.000 0.214 0.000 1.265 18 A HN 0.950 nan 8.150 nan 0.000 0.407 19 H N 0.750 120.020 119.070 0.333 0.000 2.547 19 H HA 0.086 4.641 4.556 -0.000 0.000 0.362 19 H C 0.247 175.682 175.328 0.179 0.000 1.181 19 H CA -0.698 55.517 56.048 0.278 0.000 1.376 19 H CB 1.086 31.022 29.762 0.289 0.000 1.488 19 H HN 0.778 nan 8.280 nan 0.000 0.583 20 D N 1.000 121.536 120.400 0.226 0.000 2.157 20 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 20 D C 1.414 177.699 176.300 -0.025 0.000 1.004 20 D CA 1.769 55.791 54.000 0.037 0.000 0.854 20 D CB -0.291 40.448 40.800 -0.101 0.000 0.936 20 D HN 0.625 nan 8.370 nan 0.000 0.446 21 H N -1.758 117.391 119.070 0.132 0.000 2.556 21 H HA 0.159 4.714 4.556 -0.000 0.000 0.268 21 H C 1.221 176.600 175.328 0.085 0.000 0.996 21 H CA 0.254 56.355 56.048 0.089 0.000 1.157 21 H CB 0.210 30.009 29.762 0.061 0.000 1.355 21 H HN 0.147 nan 8.280 nan 0.000 0.597 22 C N -0.718 118.708 119.300 0.211 0.000 3.336 22 C HA 0.140 4.600 4.460 -0.000 0.000 0.291 22 C C 2.006 177.129 174.990 0.221 0.000 1.363 22 C CA -0.536 58.593 59.018 0.185 0.000 1.737 22 C CB 0.052 27.902 27.740 0.184 0.000 2.274 22 C HN 0.506 nan 8.230 nan 0.000 0.663 23 K N 1.350 121.859 120.400 0.182 0.000 2.057 23 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 23 K C 2.578 179.271 176.600 0.155 0.000 1.049 23 K CA 2.034 58.419 56.287 0.163 0.000 0.931 23 K CB -0.164 32.405 32.500 0.115 0.000 0.714 23 K HN 0.610 nan 8.250 nan 0.000 0.440 24 Q N 1.193 121.070 119.800 0.130 0.000 2.119 24 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 24 Q C 1.785 177.877 176.000 0.154 0.000 0.972 24 Q CA 1.890 57.764 55.803 0.118 0.000 0.847 24 Q CB -0.710 28.081 28.738 0.089 0.000 0.903 24 Q HN 0.518 nan 8.270 nan 0.000 0.433 25 M N -0.576 119.126 119.600 0.169 0.000 2.159 25 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 25 M C 2.179 178.701 176.300 0.369 0.000 1.063 25 M CA 1.991 57.407 55.300 0.194 0.000 1.110 25 M CB -0.024 32.629 32.600 0.088 0.000 1.374 25 M HN 0.441 nan 8.290 nan 0.000 0.411 26 L N 0.676 122.152 121.223 0.421 0.000 2.095 26 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 26 L C 2.211 179.279 176.870 0.330 0.000 1.080 26 L CA 1.490 56.572 54.840 0.403 0.000 0.759 26 L CB -0.444 41.715 42.059 0.167 0.000 0.914 26 L HN 0.322 nan 8.230 nan 0.000 0.439 27 M N -0.891 118.848 119.600 0.233 0.000 2.108 27 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 27 M C 2.388 178.796 176.300 0.181 0.000 1.066 27 M CA 1.703 57.108 55.300 0.176 0.000 1.107 27 M CB -1.306 31.368 32.600 0.122 0.000 1.356 27 M HN 0.297 nan 8.290 nan 0.000 0.406 28 S N -0.434 115.383 115.700 0.195 0.000 2.368 28 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 28 S C 1.458 176.180 174.600 0.203 0.000 1.030 28 S CA 1.240 59.535 58.200 0.159 0.000 0.999 28 S CB -0.492 62.797 63.200 0.149 0.000 0.844 28 S HN 0.633 nan 8.310 nan 0.000 0.459 29 W N 2.144 123.528 121.300 0.141 0.000 2.358 29 W HA -0.116 4.543 4.660 -0.000 0.000 0.303 29 W C 1.988 178.622 176.519 0.192 0.000 1.208 29 W CA 0.893 58.357 57.345 0.200 0.000 1.274 29 W CB -0.532 29.112 29.460 0.306 0.000 1.138 29 W HN -0.013 nan 8.180 nan 0.000 0.515 30 V N 0.812 120.898 119.914 0.286 0.000 2.261 30 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 30 V C 2.136 178.198 176.094 -0.053 0.000 1.047 30 V CA 2.470 64.816 62.300 0.076 0.000 1.015 30 V CB -0.957 30.968 31.823 0.168 0.000 0.642 30 V HN 0.157 nan 8.190 nan 0.000 0.446 31 E N -0.330 119.863 120.200 -0.012 0.000 2.097 31 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 31 E C 2.389 178.906 176.600 -0.138 0.000 1.000 31 E CA 1.634 58.004 56.400 -0.050 0.000 0.804 31 E CB -0.208 29.481 29.700 -0.018 0.000 0.740 31 E HN 0.427 nan 8.360 nan 0.000 0.454 32 R N -0.160 120.204 120.500 -0.225 0.000 2.152 32 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 32 R C 1.009 176.921 176.300 -0.646 0.000 1.117 32 R CA 1.250 57.094 56.100 -0.427 0.000 0.981 32 R CB 0.150 30.140 30.300 -0.518 0.000 0.870 32 R HN 0.277 nan 8.270 nan 0.000 0.451 33 H N -1.019 117.829 119.070 -0.370 0.000 2.662 33 H HA 0.041 4.597 4.556 -0.000 0.000 0.268 33 H C 0.881 176.060 175.328 -0.248 0.000 1.152 33 H CA -0.035 55.781 56.048 -0.387 0.000 1.072 33 H CB 0.718 30.058 29.762 -0.703 0.000 1.660 33 H HN 0.369 nan 8.280 nan 0.000 0.584 34 Q N 1.995 121.736 119.800 -0.099 0.000 2.096 34 Q HA -0.114 4.226 4.340 -0.000 0.000 0.208 34 Q C -0.925 175.065 176.000 -0.017 0.000 0.993 34 Q CA 1.982 57.757 55.803 -0.047 0.000 0.862 34 Q CB -0.372 28.340 28.738 -0.043 0.000 0.915 34 Q HN 0.249 nan 8.270 nan 0.000 0.416 35 P HA -0.171 nan 4.420 nan 0.000 0.216 35 P C 1.228 178.545 177.300 0.028 0.000 1.150 35 P CA 0.975 64.073 63.100 -0.004 0.000 0.843 35 P CB -0.114 31.576 31.700 -0.016 0.000 0.787 36 L N -1.132 120.118 121.223 0.044 0.000 2.095 36 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 36 L C 2.141 179.140 176.870 0.215 0.000 1.080 36 L CA 1.602 56.512 54.840 0.118 0.000 0.759 36 L CB -1.386 40.729 42.059 0.093 0.000 0.914 36 L HN -0.142 nan 8.230 nan 0.000 0.439 37 L N 0.037 121.340 121.223 0.133 0.000 2.131 37 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 37 L C 2.884 179.853 176.870 0.165 0.000 1.092 37 L CA 1.396 56.341 54.840 0.174 0.000 0.759 37 L CB -1.230 40.867 42.059 0.064 0.000 0.903 37 L HN 0.483 nan 8.230 nan 0.000 0.435 38 E N -0.131 120.121 120.200 0.086 0.000 2.265 38 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 38 E C 1.990 178.599 176.600 0.014 0.000 0.996 38 E CA 1.110 57.532 56.400 0.038 0.000 0.832 38 E CB -0.479 29.227 29.700 0.011 0.000 0.756 38 E HN 0.506 nan 8.360 nan 0.000 0.491 39 Q N -0.349 119.461 119.800 0.016 0.000 2.311 39 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 39 Q C 0.195 176.015 176.000 -0.301 0.000 0.954 39 Q CA 0.743 56.462 55.803 -0.140 0.000 0.885 39 Q CB -0.044 28.575 28.738 -0.198 0.000 0.963 39 Q HN 0.778 nan 8.270 nan 0.000 0.471 40 H N -1.273 117.793 119.070 -0.007 0.000 2.530 40 H HA 0.383 4.939 4.556 -0.000 0.000 0.342 40 H C -0.426 174.862 175.328 -0.067 0.000 1.312 40 H CA -0.827 55.196 56.048 -0.042 0.000 1.376 40 H CB 0.997 30.766 29.762 0.010 0.000 1.692 40 H HN -0.251 nan 8.280 nan 0.000 0.622 41 V N 2.608 122.537 119.914 0.026 0.000 2.364 41 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 41 V C -0.247 175.854 176.094 0.012 0.000 1.036 41 V CA -0.476 61.793 62.300 -0.051 0.000 0.880 41 V CB 0.098 31.863 31.823 -0.096 0.000 0.991 41 V HN 0.343 nan 8.190 nan 0.000 0.460 42 L N 5.844 126.991 121.223 -0.126 0.000 2.309 42 L HA 0.648 4.987 4.340 -0.000 0.000 0.282 42 L C -0.965 175.723 176.870 -0.304 0.000 1.036 42 L CA -0.555 54.243 54.840 -0.069 0.000 0.806 42 L CB 1.163 43.217 42.059 -0.008 0.000 1.220 42 L HN 0.501 nan 8.230 nan 0.000 0.429 43 Y N 1.153 121.480 120.300 0.045 0.000 2.545 43 Y HA 0.816 5.366 4.550 -0.000 0.000 0.348 43 Y C 0.015 175.919 175.900 0.007 0.000 1.002 43 Y CA -0.825 57.289 58.100 0.023 0.000 1.039 43 Y CB 2.349 40.820 38.460 0.018 0.000 1.271 43 Y HN 0.648 nan 8.280 nan 0.000 0.467 44 A N 0.324 123.228 122.820 0.140 0.000 2.612 44 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 44 A C -0.751 176.859 177.584 0.044 0.000 1.075 44 A CA -0.845 51.233 52.037 0.068 0.000 0.680 44 A CB 0.677 19.707 19.000 0.050 0.000 1.279 44 A HN 0.700 nan 8.150 nan 0.000 0.411 45 T N 0.065 114.629 114.554 0.017 0.000 2.899 45 T HA 0.479 4.829 4.350 -0.000 0.000 0.295 45 T C 1.626 176.339 174.700 0.022 0.000 1.033 45 T CA 0.230 62.336 62.100 0.010 0.000 1.084 45 T CB 0.975 69.843 68.868 -0.000 0.000 0.979 45 T HN 2.107 nan 8.240 nan 0.000 0.532 46 G N 2.592 111.400 108.800 0.014 0.000 3.676 46 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.271 46 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.271 46 G C 1.426 176.337 174.900 0.019 0.000 0.946 46 G CA 2.142 47.250 45.100 0.013 0.000 0.788 46 G HN 0.889 nan 8.290 nan 0.000 1.315 47 T N 0.076 114.645 114.554 0.024 0.000 2.708 47 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 47 T C 2.497 177.221 174.700 0.040 0.000 1.037 47 T CA 2.269 64.387 62.100 0.030 0.000 1.146 47 T CB -0.948 67.939 68.868 0.033 0.000 0.865 47 T HN 0.430 nan 8.240 nan 0.000 0.435 48 T N 1.589 116.175 114.554 0.053 0.000 2.635 48 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 48 T C 2.325 177.053 174.700 0.047 0.000 1.040 48 T CA 1.586 63.722 62.100 0.060 0.000 1.156 48 T CB -1.146 67.762 68.868 0.066 0.000 0.863 48 T HN 0.555 nan 8.240 nan 0.000 0.430 49 G N 1.953 110.776 108.800 0.038 0.000 2.476 49 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 49 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 49 G C 1.616 176.530 174.900 0.024 0.000 1.164 49 G CA 0.793 45.911 45.100 0.031 0.000 0.768 49 G HN 0.466 nan 8.290 nan 0.000 0.560 50 N N 0.255 118.968 118.700 0.022 0.000 2.188 50 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 50 N C 2.325 177.847 175.510 0.020 0.000 1.018 50 N CA 0.828 53.888 53.050 0.017 0.000 0.858 50 N CB -0.124 38.372 38.487 0.014 0.000 0.989 50 N HN 0.294 nan 8.380 nan 0.000 0.426 51 L N 0.839 122.079 121.223 0.028 0.000 2.056 51 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 51 L C 2.283 179.173 176.870 0.034 0.000 1.078 51 L CA 0.722 55.581 54.840 0.032 0.000 0.749 51 L CB -0.302 41.782 42.059 0.041 0.000 0.901 51 L HN 0.079 nan 8.230 nan 0.000 0.433 52 I N -1.056 119.538 120.570 0.039 0.000 2.142 52 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 52 I C 2.834 178.967 176.117 0.027 0.000 1.078 52 I CA 1.320 62.645 61.300 0.041 0.000 1.343 52 I CB -0.308 37.721 38.000 0.049 0.000 1.046 52 I HN 0.169 nan 8.210 nan 0.000 0.405 53 S N 0.245 115.956 115.700 0.019 0.000 2.365 53 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 53 S C 2.540 177.145 174.600 0.008 0.000 1.039 53 S CA 2.182 60.386 58.200 0.008 0.000 1.033 53 S CB -0.338 62.863 63.200 0.002 0.000 0.887 53 S HN 0.479 nan 8.310 nan 0.000 0.447 54 R N 0.570 121.076 120.500 0.011 0.000 2.081 54 R HA 0.187 4.527 4.340 -0.000 0.000 0.235 54 R C 2.440 178.746 176.300 0.011 0.000 1.131 54 R CA 2.031 58.137 56.100 0.010 0.000 0.960 54 R CB -1.647 28.660 30.300 0.012 0.000 0.856 54 R HN 0.609 nan 8.270 nan 0.000 0.436 55 A N 0.242 123.071 122.820 0.015 0.000 1.930 55 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 55 A C 2.429 180.019 177.584 0.011 0.000 1.176 55 A CA 2.078 54.124 52.037 0.015 0.000 0.632 55 A CB -0.254 18.760 19.000 0.024 0.000 0.819 55 A HN 0.703 nan 8.150 nan 0.000 0.445 56 T N -5.654 108.906 114.554 0.011 0.000 3.023 56 T HA 0.414 4.764 4.350 -0.000 0.000 0.253 56 T C 1.386 176.086 174.700 0.000 0.000 1.038 56 T CA 1.122 63.225 62.100 0.005 0.000 0.962 56 T CB 0.278 69.150 68.868 0.008 0.000 1.018 56 T HN 1.637 nan 8.240 nan 0.000 0.521 57 G N 1.744 110.545 108.800 0.001 0.000 2.168 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 57 G C 0.078 174.974 174.900 -0.006 0.000 0.977 57 G CA 0.544 45.642 45.100 -0.004 0.000 0.659 57 G HN 0.591 nan 8.290 nan 0.000 0.533 58 M N 0.490 120.088 119.600 -0.004 0.000 2.228 58 M HA 0.210 4.690 4.480 -0.000 0.000 0.326 58 M C 0.416 176.706 176.300 -0.016 0.000 1.122 58 M CA -0.272 55.023 55.300 -0.007 0.000 1.161 58 M CB 0.324 32.925 32.600 0.002 0.000 1.437 58 M HN 0.078 nan 8.290 nan 0.000 0.465 59 N N 1.614 120.298 118.700 -0.027 0.000 2.422 59 N HA 0.288 5.028 4.740 -0.000 0.000 0.264 59 N C -1.436 174.036 175.510 -0.063 0.000 1.063 59 N CA -0.028 52.995 53.050 -0.045 0.000 0.959 59 N CB 1.261 39.714 38.487 -0.056 0.000 1.087 59 N HN 0.266 nan 8.380 nan 0.000 0.483 60 V N 3.076 122.952 119.914 -0.064 0.000 2.482 60 V HA 0.177 4.297 4.120 -0.000 0.000 0.295 60 V C -0.156 175.880 176.094 -0.097 0.000 1.026 60 V CA -1.094 61.158 62.300 -0.079 0.000 0.856 60 V CB 1.581 33.389 31.823 -0.025 0.000 1.001 60 V HN 0.534 nan 8.190 nan 0.000 0.424 61 N N 3.985 122.569 118.700 -0.193 0.000 2.406 61 N HA 0.341 5.081 4.740 -0.000 0.000 0.265 61 N C 0.202 175.704 175.510 -0.014 0.000 1.203 61 N CA 0.116 53.080 53.050 -0.143 0.000 0.945 61 N CB 1.733 40.033 38.487 -0.312 0.000 1.165 61 N HN 0.857 nan 8.380 nan 0.000 0.485 62 A N 3.664 126.489 122.820 0.008 0.000 2.327 62 A HA 0.597 4.917 4.320 -0.000 0.000 0.283 62 A C 0.529 178.139 177.584 0.044 0.000 1.127 62 A CA -0.421 51.635 52.037 0.030 0.000 0.810 62 A CB 0.683 19.692 19.000 0.015 0.000 1.066 62 A HN 0.573 nan 8.150 nan 0.000 0.492 63 M N 1.433 121.059 119.600 0.044 0.000 2.872 63 M HA 0.465 4.945 4.480 -0.000 0.000 0.290 63 M C -0.196 176.111 176.300 0.011 0.000 1.180 63 M CA -0.595 54.723 55.300 0.030 0.000 0.839 63 M CB 0.413 33.028 32.600 0.024 0.000 1.667 63 M HN 0.509 nan 8.290 nan 0.000 0.512 64 L N 0.701 121.924 121.223 -0.000 0.000 2.476 64 L HA 0.105 4.445 4.340 -0.000 0.000 0.264 64 L C 0.972 177.834 176.870 -0.013 0.000 1.224 64 L CA -0.025 54.810 54.840 -0.008 0.000 0.821 64 L CB 0.604 42.654 42.059 -0.015 0.000 1.101 64 L HN 0.738 nan 8.230 nan 0.000 0.488 65 S N 0.609 116.297 115.700 -0.020 0.000 2.568 65 S HA 0.075 4.545 4.470 -0.000 0.000 0.282 65 S C 1.273 175.840 174.600 -0.054 0.000 1.338 65 S CA 0.071 58.254 58.200 -0.028 0.000 1.045 65 S CB 1.211 64.388 63.200 -0.038 0.000 0.873 65 S HN 0.754 nan 8.310 nan 0.000 0.516 66 G N 4.728 113.496 108.800 -0.052 0.000 2.553 66 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 66 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 66 G C -1.080 173.687 174.900 -0.222 0.000 1.195 66 G CA 1.086 46.145 45.100 -0.069 0.000 0.779 66 G HN 0.671 nan 8.290 nan 0.000 0.577 67 P HA -0.022 nan 4.420 nan 0.000 0.222 67 P C 1.753 178.967 177.300 -0.143 0.000 1.147 67 P CA 1.010 63.869 63.100 -0.401 0.000 0.790 67 P CB 0.053 31.530 31.700 -0.370 0.000 0.780 68 M N -2.555 116.982 119.600 -0.104 0.000 2.495 68 M HA 0.332 4.812 4.480 -0.000 0.000 0.237 68 M C 1.283 177.563 176.300 -0.033 0.000 1.131 68 M CA 0.672 55.941 55.300 -0.053 0.000 1.032 68 M CB -0.742 31.833 32.600 -0.042 0.000 1.513 68 M HN 0.158 nan 8.290 nan 0.000 0.488 69 G N -0.972 107.809 108.800 -0.032 0.000 2.318 69 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.172 69 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.172 69 G C 1.035 175.924 174.900 -0.018 0.000 1.002 69 G CA 0.020 45.111 45.100 -0.015 0.000 0.697 69 G HN 0.455 nan 8.290 nan 0.000 0.483 70 G N 0.815 109.600 108.800 -0.024 0.000 2.442 70 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 70 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 70 G C 1.193 176.067 174.900 -0.043 0.000 1.141 70 G CA 1.890 46.972 45.100 -0.029 0.000 0.763 70 G HN 0.420 nan 8.290 nan 0.000 0.554 71 D N 0.183 120.569 120.400 -0.023 0.000 2.144 71 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 71 D C 2.696 178.969 176.300 -0.044 0.000 0.978 71 D CA 0.748 54.720 54.000 -0.047 0.000 0.833 71 D CB -0.180 40.650 40.800 0.049 0.000 0.961 71 D HN 0.391 nan 8.370 nan 0.000 0.470 72 Q N -0.061 119.728 119.800 -0.019 0.000 2.172 72 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 72 Q C 2.111 178.081 176.000 -0.049 0.000 0.964 72 Q CA 0.659 56.447 55.803 -0.024 0.000 0.855 72 Q CB 0.021 28.754 28.738 -0.009 0.000 0.918 72 Q HN 0.420 nan 8.270 nan 0.000 0.444 73 Q N -0.160 119.608 119.800 -0.052 0.000 2.079 73 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 73 Q C 2.179 178.120 176.000 -0.098 0.000 0.974 73 Q CA 1.266 57.030 55.803 -0.066 0.000 0.840 73 Q CB 0.143 28.852 28.738 -0.048 0.000 0.898 73 Q HN 0.197 nan 8.270 nan 0.000 0.430 74 V N 0.105 119.956 119.914 -0.104 0.000 2.358 74 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 74 V C 2.191 178.203 176.094 -0.137 0.000 1.047 74 V CA 1.894 64.111 62.300 -0.139 0.000 1.035 74 V CB -1.058 30.673 31.823 -0.153 0.000 0.658 74 V HN 0.518 nan 8.190 nan 0.000 0.452 75 G N -0.229 108.510 108.800 -0.102 0.000 2.418 75 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 75 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 75 G C 1.777 176.610 174.900 -0.111 0.000 1.158 75 G CA 1.082 46.135 45.100 -0.078 0.000 0.771 75 G HN 0.597 nan 8.290 nan 0.000 0.545 76 A N 0.598 123.348 122.820 -0.117 0.000 1.902 76 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 76 A C 2.442 179.897 177.584 -0.216 0.000 1.181 76 A CA 1.300 53.249 52.037 -0.147 0.000 0.623 76 A CB -0.418 18.513 19.000 -0.116 0.000 0.818 76 A HN 0.357 nan 8.150 nan 0.000 0.443 77 L N -0.779 120.313 121.223 -0.219 0.000 2.083 77 L HA -0.175 4.164 4.340 -0.000 0.000 0.209 77 L C 2.490 179.165 176.870 -0.324 0.000 1.083 77 L CA 1.178 55.851 54.840 -0.278 0.000 0.752 77 L CB -0.524 41.350 42.059 -0.308 0.000 0.899 77 L HN 0.382 nan 8.230 nan 0.000 0.433 78 I N -0.196 120.203 120.570 -0.286 0.000 2.179 78 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 78 I C 2.799 178.568 176.117 -0.579 0.000 1.088 78 I CA 1.681 62.801 61.300 -0.300 0.000 1.357 78 I CB -0.231 37.679 38.000 -0.149 0.000 1.051 78 I HN 0.343 nan 8.210 nan 0.000 0.409 79 S N 0.148 115.466 115.700 -0.636 0.000 2.419 79 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 79 S C 1.561 175.540 174.600 -1.034 0.000 1.016 79 S CA 1.062 58.598 58.200 -1.107 0.000 0.974 79 S CB -0.435 62.490 63.200 -0.457 0.000 0.786 79 S HN 0.523 nan 8.310 nan 0.000 0.492 80 E N 0.663 120.488 120.200 -0.625 0.000 2.479 80 E HA 0.306 4.656 4.350 -0.000 0.000 0.193 80 E C 1.056 177.392 176.600 -0.439 0.000 1.049 80 E CA 0.117 56.229 56.400 -0.479 0.000 0.870 80 E CB -0.083 29.421 29.700 -0.326 0.000 0.944 80 E HN 0.690 nan 8.360 nan 0.000 0.492 81 G N 2.206 110.704 108.800 -0.503 0.000 2.160 81 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.251 81 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.251 81 G C 0.711 175.428 174.900 -0.305 0.000 1.008 81 G CA 0.608 45.495 45.100 -0.356 0.000 0.724 81 G HN 0.272 nan 8.290 nan 0.000 0.514 82 K N -0.922 119.267 120.400 -0.352 0.000 2.367 82 K HA 0.344 4.664 4.320 -0.000 0.000 0.194 82 K C 0.525 176.847 176.600 -0.462 0.000 1.027 82 K CA 0.091 56.117 56.287 -0.434 0.000 1.075 82 K CB 0.824 33.085 32.500 -0.398 0.000 0.845 82 K HN 0.336 nan 8.250 nan 0.000 0.529 83 I N 1.440 121.826 120.570 -0.308 0.000 2.465 83 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 83 I C -0.037 176.037 176.117 -0.071 0.000 1.014 83 I CA -0.241 60.944 61.300 -0.192 0.000 1.093 83 I CB 1.884 39.754 38.000 -0.217 0.000 1.267 83 I HN -0.010 nan 8.210 nan 0.000 0.431 84 D N 4.220 124.641 120.400 0.035 0.000 2.423 84 D HA 0.147 4.787 4.640 -0.000 0.000 0.212 84 D C 0.159 176.494 176.300 0.058 0.000 1.060 84 D CA 0.766 54.795 54.000 0.048 0.000 0.872 84 D CB 1.726 42.573 40.800 0.077 0.000 1.012 84 D HN 0.155 nan 8.370 nan 0.000 0.503 85 V N 1.605 121.564 119.914 0.075 0.000 2.808 85 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 85 V C -1.285 174.863 176.094 0.090 0.000 1.099 85 V CA -0.958 61.407 62.300 0.108 0.000 0.920 85 V CB 3.013 34.940 31.823 0.173 0.000 1.014 85 V HN -0.071 nan 8.190 nan 0.000 0.425 86 L N 5.968 127.240 121.223 0.083 0.000 2.349 86 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 86 L C -0.959 175.944 176.870 0.055 0.000 0.996 86 L CA -0.081 54.793 54.840 0.057 0.000 0.825 86 L CB 1.422 43.516 42.059 0.059 0.000 1.243 86 L HN 0.479 nan 8.230 nan 0.000 0.412 87 I N 6.519 127.080 120.570 -0.014 0.000 2.371 87 I HA 0.257 4.427 4.170 -0.000 0.000 0.282 87 I C -0.908 175.159 176.117 -0.083 0.000 1.031 87 I CA -0.211 60.995 61.300 -0.157 0.000 1.180 87 I CB 0.712 38.478 38.000 -0.390 0.000 1.336 87 I HN 0.477 nan 8.210 nan 0.000 0.467 88 F N 7.738 127.639 119.950 -0.081 0.000 2.359 88 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 88 F C -0.838 175.121 175.800 0.265 0.000 1.084 88 F CA -1.678 56.345 58.000 0.039 0.000 1.096 88 F CB 0.786 39.844 39.000 0.096 0.000 1.335 88 F HN 0.117 nan 8.300 nan 0.000 0.457 89 F N 6.427 126.497 119.950 0.200 0.000 2.567 89 F HA 0.145 4.672 4.527 -0.000 0.000 0.352 89 F C 0.383 176.066 175.800 -0.194 0.000 1.229 89 F CA -1.402 56.551 58.000 -0.077 0.000 1.228 89 F CB -0.692 38.274 39.000 -0.057 0.000 1.568 89 F HN 0.388 nan 8.300 nan 0.000 0.634 90 W N 0.909 121.911 121.300 -0.497 0.000 2.215 90 W HA 0.341 5.001 4.660 -0.000 0.000 0.342 90 W C -0.270 176.111 176.519 -0.231 0.000 1.237 90 W CA -0.893 55.947 57.345 -0.841 0.000 1.283 90 W CB 0.491 29.224 29.460 -1.211 0.000 1.131 90 W HN 0.216 nan 8.180 nan 0.000 0.606 91 D N 3.412 123.981 120.400 0.281 0.000 2.365 91 D HA 0.171 4.811 4.640 -0.000 0.000 0.237 91 D C -1.264 175.032 176.300 -0.006 0.000 1.190 91 D CA -2.342 51.728 54.000 0.117 0.000 0.867 91 D CB 1.387 42.378 40.800 0.317 0.000 1.050 91 D HN 0.085 nan 8.370 nan 0.000 0.491 92 P HA 0.056 nan 4.420 nan 0.000 0.249 92 P C 0.793 178.033 177.300 -0.100 0.000 1.229 92 P CA 0.265 63.157 63.100 -0.346 0.000 0.788 92 P CB 0.434 31.757 31.700 -0.627 0.000 1.072 93 L N -1.240 119.932 121.223 -0.085 0.000 3.014 93 L HA 0.340 4.680 4.340 -0.000 0.000 0.263 93 L C 0.116 176.956 176.870 -0.049 0.000 1.207 93 L CA 0.028 54.826 54.840 -0.071 0.000 1.017 93 L CB -0.027 41.964 42.059 -0.113 0.000 1.360 93 L HN -0.119 nan 8.230 nan 0.000 0.560 94 N N 0.677 119.385 118.700 0.013 0.000 2.324 94 N HA 0.430 5.170 4.740 -0.000 0.000 0.285 94 N C -0.863 174.689 175.510 0.069 0.000 1.076 94 N CA -0.270 52.797 53.050 0.029 0.000 0.864 94 N CB 2.651 41.165 38.487 0.045 0.000 1.632 94 N HN -0.065 nan 8.380 nan 0.000 0.478 95 A N 1.401 124.250 122.820 0.048 0.000 2.362 95 A HA 0.488 4.808 4.320 -0.000 0.000 0.276 95 A C 0.413 178.017 177.584 0.034 0.000 1.153 95 A CA -0.407 51.656 52.037 0.043 0.000 0.813 95 A CB -0.059 18.960 19.000 0.031 0.000 1.081 95 A HN 0.405 nan 8.150 nan 0.000 0.507 96 V N 1.464 121.380 119.914 0.003 0.000 2.581 96 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 96 V C -1.649 174.451 176.094 0.009 0.000 1.041 96 V CA -1.670 60.616 62.300 -0.023 0.000 0.907 96 V CB 1.330 33.022 31.823 -0.219 0.000 0.994 96 V HN 0.687 nan 8.190 nan 0.000 0.442 97 P HA -0.149 nan 4.420 nan 0.000 0.218 97 P C 0.814 178.197 177.300 0.139 0.000 1.149 97 P CA 1.585 64.751 63.100 0.110 0.000 0.817 97 P CB -0.224 31.544 31.700 0.114 0.000 0.785 98 H N -1.208 117.870 119.070 0.013 0.000 2.660 98 H HA 0.229 4.785 4.556 -0.000 0.000 0.310 98 H C 0.755 176.112 175.328 0.049 0.000 1.080 98 H CA -0.261 55.806 56.048 0.032 0.000 1.145 98 H CB -0.878 28.911 29.762 0.045 0.000 1.432 98 H HN 0.038 nan 8.280 nan 0.000 0.542 99 D N 2.041 122.361 120.400 -0.133 0.000 2.158 99 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 99 D C -0.660 175.591 176.300 -0.081 0.000 0.995 99 D CA 0.872 54.788 54.000 -0.140 0.000 0.846 99 D CB -0.365 40.385 40.800 -0.085 0.000 0.941 99 D HN 0.312 nan 8.370 nan 0.000 0.456 100 P HA -0.073 nan 4.420 nan 0.000 0.215 100 P C 0.659 177.963 177.300 0.007 0.000 1.153 100 P CA 1.399 64.493 63.100 -0.011 0.000 0.853 100 P CB -0.030 31.677 31.700 0.011 0.000 0.788 101 D N -0.847 119.583 120.400 0.050 0.000 2.117 101 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 101 D C 1.944 178.302 176.300 0.095 0.000 0.987 101 D CA 0.889 54.943 54.000 0.090 0.000 0.829 101 D CB -1.014 39.895 40.800 0.182 0.000 0.961 101 D HN -0.035 nan 8.370 nan 0.000 0.460 102 V N 0.357 120.317 119.914 0.077 0.000 2.295 102 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 102 V C 2.169 178.247 176.094 -0.027 0.000 1.049 102 V CA 1.616 63.985 62.300 0.115 0.000 1.024 102 V CB -0.359 31.444 31.823 -0.034 0.000 0.648 102 V HN 0.061 nan 8.190 nan 0.000 0.447 103 K N 0.382 120.711 120.400 -0.119 0.000 2.097 103 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 103 K C 2.180 178.745 176.600 -0.057 0.000 1.050 103 K CA 1.379 57.580 56.287 -0.142 0.000 0.938 103 K CB -0.674 31.745 32.500 -0.136 0.000 0.718 103 K HN 0.468 nan 8.250 nan 0.000 0.442 104 A N 0.512 123.323 122.820 -0.016 0.000 1.898 104 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 104 A C 2.021 179.619 177.584 0.024 0.000 1.181 104 A CA 1.234 53.275 52.037 0.006 0.000 0.620 104 A CB -0.570 18.439 19.000 0.015 0.000 0.819 104 A HN 0.256 nan 8.150 nan 0.000 0.442 105 L N -0.158 121.091 121.223 0.044 0.000 2.017 105 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 105 L C 2.213 179.128 176.870 0.075 0.000 1.073 105 L CA 1.708 56.579 54.840 0.052 0.000 0.745 105 L CB -0.619 41.470 42.059 0.049 0.000 0.894 105 L HN 0.388 nan 8.230 nan 0.000 0.432 106 L N -0.821 120.449 121.223 0.078 0.000 2.141 106 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 106 L C 2.781 179.666 176.870 0.025 0.000 1.094 106 L CA 1.190 56.062 54.840 0.053 0.000 0.763 106 L CB -0.526 41.502 42.059 -0.051 0.000 0.908 106 L HN 0.313 nan 8.230 nan 0.000 0.437 107 R N 0.456 120.959 120.500 0.006 0.000 2.075 107 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 107 R C 2.325 178.639 176.300 0.024 0.000 1.126 107 R CA 1.276 57.376 56.100 -0.000 0.000 0.963 107 R CB -0.121 30.173 30.300 -0.010 0.000 0.858 107 R HN 0.322 nan 8.270 nan 0.000 0.435 108 L N 0.097 121.356 121.223 0.061 0.000 2.093 108 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 108 L C 2.569 179.551 176.870 0.187 0.000 1.085 108 L CA 1.239 56.163 54.840 0.140 0.000 0.755 108 L CB -0.496 41.653 42.059 0.150 0.000 0.904 108 L HN 0.333 nan 8.230 nan 0.000 0.435 109 A N -0.785 122.110 122.820 0.124 0.000 1.969 109 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 109 A C 2.283 179.930 177.584 0.105 0.000 1.169 109 A CA 2.103 54.215 52.037 0.125 0.000 0.635 109 A CB -0.636 18.425 19.000 0.102 0.000 0.810 109 A HN 0.368 nan 8.150 nan 0.000 0.445 110 T N -0.579 114.011 114.554 0.061 0.000 2.770 110 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 110 T C 1.905 176.593 174.700 -0.020 0.000 1.039 110 T CA 1.444 63.557 62.100 0.022 0.000 1.142 110 T CB -0.377 68.492 68.868 0.001 0.000 0.868 110 T HN 0.134 nan 8.240 nan 0.000 0.435 111 V N -0.109 119.763 119.914 -0.070 0.000 2.287 111 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 111 V C 1.794 177.671 176.094 -0.362 0.000 1.053 111 V CA 1.476 63.626 62.300 -0.250 0.000 1.027 111 V CB -0.590 31.017 31.823 -0.360 0.000 0.646 111 V HN 0.642 nan 8.190 nan 0.000 0.447 112 W N -0.623 120.656 121.300 -0.036 0.000 3.345 112 W HA 0.244 4.904 4.660 -0.000 0.000 0.282 112 W C 1.211 177.718 176.519 -0.020 0.000 1.302 112 W CA 0.223 57.546 57.345 -0.037 0.000 1.724 112 W CB -0.427 29.001 29.460 -0.053 0.000 1.104 112 W HN 0.366 nan 8.180 nan 0.000 0.694 113 N N 1.450 120.222 118.700 0.119 0.000 2.725 113 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 113 N C -0.522 175.052 175.510 0.107 0.000 1.031 113 N CA 1.159 54.261 53.050 0.087 0.000 0.720 113 N CB -1.450 37.071 38.487 0.057 0.000 0.930 113 N HN 0.406 nan 8.380 nan 0.000 0.543 114 I N -2.975 117.665 120.570 0.117 0.000 2.607 114 I HA 0.725 4.895 4.170 -0.000 0.000 0.305 114 I C -2.027 174.148 176.117 0.096 0.000 0.995 114 I CA -2.436 58.924 61.300 0.100 0.000 1.148 114 I CB 1.525 39.579 38.000 0.090 0.000 1.323 114 I HN -0.156 nan 8.210 nan 0.000 0.461 115 P HA 0.164 nan 4.420 nan 0.000 0.263 115 P C -0.968 176.401 177.300 0.115 0.000 1.195 115 P CA 0.032 63.203 63.100 0.118 0.000 0.762 115 P CB 0.737 32.530 31.700 0.156 0.000 0.799 116 V N 2.876 122.854 119.914 0.107 0.000 2.638 116 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 116 V C -0.146 176.013 176.094 0.107 0.000 1.052 116 V CA -0.816 61.551 62.300 0.112 0.000 0.885 116 V CB 1.987 33.880 31.823 0.116 0.000 0.999 116 V HN 0.608 nan 8.190 nan 0.000 0.424 117 A N 2.234 125.121 122.820 0.111 0.000 2.343 117 A HA 0.727 5.047 4.320 -0.000 0.000 0.308 117 A C 0.441 178.139 177.584 0.190 0.000 1.092 117 A CA 0.117 52.219 52.037 0.108 0.000 0.751 117 A CB 1.651 20.683 19.000 0.053 0.000 1.203 117 A HN 1.015 nan 8.150 nan 0.000 0.452 118 T N -1.462 113.187 114.554 0.158 0.000 3.044 118 T HA 0.265 4.615 4.350 -0.000 0.000 0.260 118 T C 0.195 174.844 174.700 -0.085 0.000 1.019 118 T CA 0.284 62.484 62.100 0.167 0.000 0.921 118 T CB -0.632 68.359 68.868 0.205 0.000 1.053 118 T HN 0.833 nan 8.240 nan 0.000 0.533 119 N N -0.851 117.746 118.700 -0.172 0.000 2.732 119 N HA 0.407 5.147 4.740 -0.000 0.000 0.259 119 N C 0.498 175.722 175.510 -0.475 0.000 1.402 119 N CA -0.938 51.785 53.050 -0.545 0.000 0.829 119 N CB 1.149 39.415 38.487 -0.368 0.000 1.495 119 N HN -0.186 nan 8.380 nan 0.000 0.511 120 V N 0.123 119.680 119.914 -0.596 0.000 2.332 120 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 120 V C 2.445 178.535 176.094 -0.008 0.000 1.055 120 V CA 2.685 64.834 62.300 -0.253 0.000 1.038 120 V CB -1.381 30.363 31.823 -0.132 0.000 0.651 120 V HN 0.873 nan 8.190 nan 0.000 0.450 121 A N -0.221 122.597 122.820 -0.004 0.000 1.883 121 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 121 A C 2.401 180.112 177.584 0.211 0.000 1.186 121 A CA 2.739 54.856 52.037 0.134 0.000 0.624 121 A CB -1.040 17.994 19.000 0.056 0.000 0.822 121 A HN 0.518 nan 8.150 nan 0.000 0.444 122 T N 0.086 114.677 114.554 0.062 0.000 2.777 122 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 122 T C 2.231 177.013 174.700 0.136 0.000 1.040 122 T CA 1.410 63.554 62.100 0.073 0.000 1.141 122 T CB -0.437 68.437 68.868 0.009 0.000 0.868 122 T HN 0.606 nan 8.240 nan 0.000 0.444 123 A N 1.987 124.845 122.820 0.063 0.000 1.902 123 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 123 A C 2.130 179.854 177.584 0.234 0.000 1.181 123 A CA 1.801 53.832 52.037 -0.011 0.000 0.623 123 A CB -0.687 18.004 19.000 -0.515 0.000 0.818 123 A HN 0.319 nan 8.150 nan 0.000 0.443 124 D N -1.091 119.513 120.400 0.340 0.000 2.117 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 124 D C 1.579 177.953 176.300 0.123 0.000 0.987 124 D CA 0.995 55.178 54.000 0.306 0.000 0.829 124 D CB -0.398 40.584 40.800 0.305 0.000 0.961 124 D HN 0.440 nan 8.370 nan 0.000 0.460 125 F N 0.642 120.629 119.950 0.062 0.000 2.171 125 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 125 F C 2.354 178.167 175.800 0.021 0.000 1.090 125 F CA 0.701 58.723 58.000 0.037 0.000 1.293 125 F CB -0.237 38.785 39.000 0.037 0.000 1.013 125 F HN -0.048 nan 8.300 nan 0.000 0.486 126 I N -0.591 120.098 120.570 0.199 0.000 2.202 126 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 126 I C 2.412 178.483 176.117 -0.076 0.000 1.091 126 I CA 1.266 62.638 61.300 0.119 0.000 1.368 126 I CB -0.335 37.745 38.000 0.133 0.000 1.058 126 I HN 0.043 nan 8.210 nan 0.000 0.410 127 I N 0.236 120.634 120.570 -0.288 0.000 2.614 127 I HA -0.283 3.887 4.170 -0.000 0.000 0.258 127 I C 2.053 177.901 176.117 -0.450 0.000 1.189 127 I CA 1.388 62.219 61.300 -0.782 0.000 1.462 127 I CB 0.015 37.571 38.000 -0.739 0.000 1.092 127 I HN 0.312 nan 8.210 nan 0.000 0.442 128 Q N -0.499 119.173 119.800 -0.212 0.000 2.425 128 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 128 Q C 0.860 176.827 176.000 -0.055 0.000 0.933 128 Q CA -0.153 55.573 55.803 -0.129 0.000 0.939 128 Q CB 0.404 29.057 28.738 -0.142 0.000 1.044 128 Q HN 0.271 nan 8.270 nan 0.000 0.513 129 S N 1.491 117.192 115.700 0.002 0.000 2.560 129 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 129 S C -1.359 173.282 174.600 0.068 0.000 1.327 129 S CA -1.327 56.917 58.200 0.074 0.000 1.055 129 S CB 0.679 63.979 63.200 0.167 0.000 0.868 129 S HN 0.133 nan 8.310 nan 0.000 0.506 130 P HA -0.170 nan 4.420 nan 0.000 0.215 130 P C 0.576 177.784 177.300 -0.153 0.000 1.157 130 P CA 1.564 64.570 63.100 -0.157 0.000 0.874 130 P CB -0.216 31.279 31.700 -0.343 0.000 0.790 131 H N -2.406 116.739 119.070 0.125 0.000 2.547 131 H HA 0.086 4.642 4.556 -0.000 0.000 0.274 131 H C 1.558 176.970 175.328 0.140 0.000 1.024 131 H CA -0.085 56.030 56.048 0.112 0.000 1.155 131 H CB -0.780 29.032 29.762 0.085 0.000 1.344 131 H HN 0.145 nan 8.280 nan 0.000 0.598 132 F N 2.158 122.175 119.950 0.111 0.000 2.269 132 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 132 F C 1.347 177.228 175.800 0.134 0.000 1.082 132 F CA 0.988 59.042 58.000 0.090 0.000 1.360 132 F CB 0.246 39.266 39.000 0.033 0.000 1.041 132 F HN 0.037 nan 8.300 nan 0.000 0.512 133 N N 0.068 118.875 118.700 0.178 0.000 2.230 133 N HA 0.037 4.776 4.740 -0.000 0.000 0.202 133 N C -0.685 174.870 175.510 0.075 0.000 1.119 133 N CA 0.192 53.327 53.050 0.142 0.000 0.851 133 N CB 0.080 38.674 38.487 0.178 0.000 0.990 133 N HN 0.244 nan 8.380 nan 0.000 0.497 134 D N 0.392 120.847 120.400 0.090 0.000 2.326 134 D HA 0.398 5.038 4.640 -0.000 0.000 0.248 134 D C -0.042 176.293 176.300 0.058 0.000 1.001 134 D CA -0.516 53.542 54.000 0.096 0.000 0.961 134 D CB 1.565 42.482 40.800 0.195 0.000 1.183 134 D HN -0.021 nan 8.370 nan 0.000 0.502 135 A N 0.476 123.322 122.820 0.043 0.000 2.409 135 A HA 0.486 4.805 4.320 -0.000 0.000 0.262 135 A C -0.230 177.364 177.584 0.017 0.000 1.113 135 A CA -0.358 51.692 52.037 0.021 0.000 0.790 135 A CB 0.441 19.452 19.000 0.017 0.000 1.046 135 A HN 0.334 nan 8.150 nan 0.000 0.496 136 V N 2.679 122.595 119.914 0.004 0.000 2.760 136 V HA 0.524 4.643 4.120 -0.000 0.000 0.309 136 V C -1.483 174.605 176.094 -0.011 0.000 1.077 136 V CA -0.928 61.358 62.300 -0.023 0.000 0.910 136 V CB 2.056 33.861 31.823 -0.030 0.000 1.008 136 V HN 0.846 nan 8.190 nan 0.000 0.424 137 D N 5.796 126.184 120.400 -0.020 0.000 2.304 137 D HA 0.566 5.206 4.640 -0.000 0.000 0.250 137 D C 0.067 176.370 176.300 0.005 0.000 1.107 137 D CA 0.472 54.471 54.000 -0.002 0.000 0.885 137 D CB 1.493 42.291 40.800 -0.004 0.000 1.192 137 D HN 0.840 nan 8.370 nan 0.000 0.436 138 I N -1.828 118.756 120.570 0.024 0.000 2.892 138 I HA 0.491 4.661 4.170 -0.000 0.000 0.306 138 I C -0.861 175.281 176.117 0.043 0.000 1.078 138 I CA -1.200 60.121 61.300 0.035 0.000 1.032 138 I CB 1.635 39.666 38.000 0.051 0.000 1.229 138 I HN -0.004 nan 8.210 nan 0.000 0.435 139 L N 4.932 126.177 121.223 0.038 0.000 2.326 139 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 139 L C -0.248 176.650 176.870 0.047 0.000 1.092 139 L CA -0.567 54.294 54.840 0.035 0.000 0.810 139 L CB 1.323 43.392 42.059 0.017 0.000 1.153 139 L HN 0.612 nan 8.230 nan 0.000 0.439 140 I N 0.686 121.293 120.570 0.061 0.000 2.934 140 I HA 0.634 4.804 4.170 -0.000 0.000 0.306 140 I C -2.707 173.410 176.117 0.001 0.000 1.110 140 I CA -2.916 58.429 61.300 0.075 0.000 1.019 140 I CB 2.030 40.185 38.000 0.259 0.000 1.227 140 I HN 0.238 nan 8.210 nan 0.000 0.434 141 P HA 0.024 nan 4.420 nan 0.000 0.268 141 P C -1.032 176.271 177.300 0.004 0.000 1.205 141 P CA 0.165 63.157 63.100 -0.179 0.000 0.771 141 P CB 0.361 31.777 31.700 -0.473 0.000 0.858 142 D N 2.307 122.738 120.400 0.052 0.000 2.422 142 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 142 D C 0.704 177.104 176.300 0.165 0.000 1.190 142 D CA -0.300 53.771 54.000 0.117 0.000 0.905 142 D CB -0.182 40.664 40.800 0.076 0.000 1.034 142 D HN 0.305 nan 8.370 nan 0.000 0.507 143 Y N 3.762 124.138 120.300 0.127 0.000 2.165 143 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 143 Y C 2.448 178.460 175.900 0.187 0.000 1.155 143 Y CA 2.967 61.162 58.100 0.158 0.000 1.164 143 Y CB -0.433 38.151 38.460 0.207 0.000 0.978 143 Y HN 0.520 nan 8.280 nan 0.000 0.513 144 Q N 0.249 120.101 119.800 0.086 0.000 2.077 144 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 144 Q C 2.405 178.367 176.000 -0.063 0.000 0.989 144 Q CA 3.237 59.036 55.803 -0.007 0.000 0.853 144 Q CB -1.564 27.211 28.738 0.060 0.000 0.907 144 Q HN 0.650 nan 8.270 nan 0.000 0.418 145 R N -0.638 119.856 120.500 -0.010 0.000 2.075 145 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 145 R C 2.178 178.449 176.300 -0.048 0.000 1.126 145 R CA 1.863 57.951 56.100 -0.020 0.000 0.963 145 R CB -1.600 28.706 30.300 0.010 0.000 0.858 145 R HN 0.911 nan 8.270 nan 0.000 0.435 146 Y N 0.593 120.790 120.300 -0.171 0.000 2.165 146 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 146 Y C 2.096 177.841 175.900 -0.260 0.000 1.155 146 Y CA 1.921 59.906 58.100 -0.192 0.000 1.164 146 Y CB -0.300 38.058 38.460 -0.171 0.000 0.978 146 Y HN 0.220 nan 8.280 nan 0.000 0.513 147 L N 0.693 121.744 121.223 -0.287 0.000 2.023 147 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 147 L C 2.560 179.294 176.870 -0.227 0.000 1.073 147 L CA 2.080 56.730 54.840 -0.317 0.000 0.745 147 L CB -1.466 40.356 42.059 -0.394 0.000 0.900 147 L HN 0.255 nan 8.230 nan 0.000 0.435 148 A N -0.635 122.084 122.820 -0.169 0.000 1.927 148 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 148 A C 1.986 179.493 177.584 -0.128 0.000 1.185 148 A CA 2.201 54.169 52.037 -0.115 0.000 0.639 148 A CB -0.980 17.972 19.000 -0.079 0.000 0.820 148 A HN 0.579 nan 8.150 nan 0.000 0.451 149 D N -1.106 119.194 120.400 -0.167 0.000 2.264 149 D HA -0.054 4.585 4.640 -0.000 0.000 0.208 149 D C 2.014 178.198 176.300 -0.192 0.000 0.966 149 D CA 0.693 54.594 54.000 -0.165 0.000 0.864 149 D CB -0.232 40.462 40.800 -0.176 0.000 0.933 149 D HN 0.463 nan 8.370 nan 0.000 0.499 150 R N -0.463 119.887 120.500 -0.250 0.000 2.246 150 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 150 R C 0.747 176.970 176.300 -0.127 0.000 0.984 150 R CA 0.197 56.163 56.100 -0.223 0.000 1.015 150 R CB 0.439 30.561 30.300 -0.298 0.000 0.930 150 R HN 0.139 nan 8.270 nan 0.000 0.475 151 L N 0.000 121.159 121.223 -0.107 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 151 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502