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 2zt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.060 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 L N 3.729 124.872 121.223 -0.133 0.000 2.417 2 L HA 0.585 4.866 4.340 -0.097 0.000 0.268 2 L C 1.060 177.837 176.870 -0.155 0.000 1.158 2 L CA 0.813 55.433 54.840 -0.366 0.000 0.819 2 L CB 1.537 42.897 42.059 -1.165 0.000 1.112 2 L HN 0.942 nan 8.230 nan 0.000 0.458 3 S N 1.005 116.622 115.700 -0.138 0.000 2.624 3 S HA 0.191 4.603 4.470 -0.097 0.000 0.263 3 S C 0.914 175.570 174.600 0.094 0.000 1.287 3 S CA -0.611 57.589 58.200 0.000 0.000 0.990 3 S CB 0.751 63.943 63.200 -0.013 0.000 0.950 3 S HN 0.595 nan 8.310 nan 0.000 0.561 4 E N 1.430 121.730 120.200 0.166 0.000 2.085 4 E HA -0.101 4.190 4.350 -0.097 0.000 0.194 4 E C 2.161 178.860 176.600 0.164 0.000 0.994 4 E CA 1.554 58.087 56.400 0.222 0.000 0.801 4 E CB -1.110 28.676 29.700 0.143 0.000 0.743 4 E HN 0.898 nan 8.360 nan 0.000 0.453 5 G N 1.233 110.081 108.800 0.080 0.000 2.418 5 G HA2 -0.285 3.617 3.960 -0.097 0.000 0.217 5 G HA3 -0.285 3.617 3.960 -0.097 0.000 0.217 5 G C 1.472 176.391 174.900 0.032 0.000 1.158 5 G CA 0.818 45.947 45.100 0.049 0.000 0.771 5 G HN 0.289 nan 8.290 nan 0.000 0.545 6 E N -0.308 119.873 120.200 -0.032 0.000 2.051 6 E HA -0.160 4.131 4.350 -0.097 0.000 0.192 6 E C 2.214 178.769 176.600 -0.075 0.000 0.991 6 E CA 1.009 57.337 56.400 -0.120 0.000 0.799 6 E CB -0.242 29.299 29.700 -0.266 0.000 0.748 6 E HN 0.724 nan 8.360 nan 0.000 0.449 7 W N 1.310 122.631 121.300 0.034 0.000 2.342 7 W HA -0.188 4.410 4.660 -0.102 0.000 0.297 7 W C 2.575 179.129 176.519 0.060 0.000 1.213 7 W CA 0.801 58.170 57.345 0.042 0.000 1.251 7 W CB -0.054 29.426 29.460 0.033 0.000 1.136 7 W HN 0.177 nan 8.180 nan 0.000 0.526 8 Q N 0.532 120.498 119.800 0.277 0.000 2.119 8 Q HA -0.196 4.086 4.340 -0.097 0.000 0.201 8 Q C 2.099 178.215 176.000 0.194 0.000 0.972 8 Q CA 1.424 57.349 55.803 0.203 0.000 0.847 8 Q CB -0.358 28.455 28.738 0.127 0.000 0.903 8 Q HN 0.366 nan 8.270 nan 0.000 0.433 9 L N -0.466 120.846 121.223 0.147 0.000 2.046 9 L HA -0.205 4.077 4.340 -0.097 0.000 0.208 9 L C 2.369 179.384 176.870 0.242 0.000 1.077 9 L CA 0.849 55.782 54.840 0.156 0.000 0.747 9 L CB -0.471 41.635 42.059 0.078 0.000 0.896 9 L HN 0.142 nan 8.230 nan 0.000 0.432 10 V N 0.133 120.185 119.914 0.230 0.000 2.261 10 V HA -0.291 3.770 4.120 -0.097 0.000 0.246 10 V C 2.270 178.557 176.094 0.322 0.000 1.047 10 V CA 1.779 64.246 62.300 0.279 0.000 1.015 10 V CB -0.342 31.631 31.823 0.250 0.000 0.642 10 V HN 0.362 nan 8.190 nan 0.000 0.446 11 L N -0.993 120.417 121.223 0.311 0.000 2.395 11 L HA -0.073 4.208 4.340 -0.097 0.000 0.218 11 L C 2.427 179.445 176.870 0.247 0.000 1.130 11 L CA 1.016 56.024 54.840 0.281 0.000 0.826 11 L CB -0.636 41.554 42.059 0.218 0.000 0.941 11 L HN 0.451 nan 8.230 nan 0.000 0.451 12 H N -0.446 118.714 119.070 0.150 0.000 2.357 12 H HA -0.143 4.354 4.556 -0.098 0.000 0.301 12 H C 2.149 177.510 175.328 0.055 0.000 1.082 12 H CA 1.818 57.922 56.048 0.093 0.000 1.342 12 H CB 0.105 29.919 29.762 0.086 0.000 1.389 12 H HN 0.022 nan 8.280 nan 0.000 0.511 13 V N 0.336 120.325 119.914 0.126 0.000 2.453 13 V HA -0.172 3.889 4.120 -0.097 0.000 0.247 13 V C 2.091 178.086 176.094 -0.165 0.000 1.048 13 V CA 1.699 63.974 62.300 -0.042 0.000 1.049 13 V CB -0.546 31.364 31.823 0.144 0.000 0.672 13 V HN 0.696 nan 8.190 nan 0.000 0.457 14 W N 0.447 121.668 121.300 -0.133 0.000 2.374 14 W HA -0.169 4.435 4.660 -0.093 0.000 0.288 14 W C 2.261 178.651 176.519 -0.215 0.000 1.218 14 W CA 1.603 58.849 57.345 -0.166 0.000 1.245 14 W CB -0.236 29.182 29.460 -0.069 0.000 1.126 14 W HN 0.414 nan 8.180 nan 0.000 0.545 15 A N 0.704 123.448 122.820 -0.127 0.000 2.019 15 A HA -0.200 4.061 4.320 -0.097 0.000 0.219 15 A C 1.953 179.327 177.584 -0.350 0.000 1.164 15 A CA 1.419 53.337 52.037 -0.198 0.000 0.644 15 A CB -0.519 18.400 19.000 -0.134 0.000 0.805 15 A HN 0.097 nan 8.150 nan 0.000 0.449 16 K N -0.270 119.840 120.400 -0.482 0.000 2.103 16 K HA -0.002 4.260 4.320 -0.097 0.000 0.204 16 K C 1.905 178.136 176.600 -0.615 0.000 1.052 16 K CA 1.123 57.076 56.287 -0.556 0.000 0.945 16 K CB -0.825 31.170 32.500 -0.842 0.000 0.722 16 K HN 0.354 nan 8.250 nan 0.000 0.443 17 V N 2.006 121.387 119.914 -0.888 0.000 2.427 17 V HA -0.185 3.876 4.120 -0.097 0.000 0.248 17 V C 1.865 177.428 176.094 -0.885 0.000 1.051 17 V CA 1.601 63.164 62.300 -1.229 0.000 1.048 17 V CB -0.446 30.329 31.823 -1.746 0.000 0.666 17 V HN 0.366 nan 8.190 nan 0.000 0.456 18 E N 0.086 119.872 120.200 -0.691 0.000 2.515 18 E HA -0.059 4.233 4.350 -0.097 0.000 0.201 18 E C 2.051 178.514 176.600 -0.228 0.000 1.071 18 E CA 0.719 56.881 56.400 -0.396 0.000 0.880 18 E CB -0.151 29.389 29.700 -0.266 0.000 0.828 18 E HN 0.620 nan 8.360 nan 0.000 0.540 19 A N 1.252 123.944 122.820 -0.213 0.000 2.167 19 A HA -0.094 4.168 4.320 -0.097 0.000 0.214 19 A C 0.903 178.460 177.584 -0.045 0.000 1.151 19 A CA 0.824 52.801 52.037 -0.099 0.000 0.735 19 A CB 0.364 19.323 19.000 -0.067 0.000 0.802 19 A HN 0.101 nan 8.150 nan 0.000 0.467 20 D N -1.459 118.919 120.400 -0.037 0.000 3.118 20 D HA 0.211 4.792 4.640 -0.097 0.000 0.259 20 D C 0.673 177.021 176.300 0.081 0.000 1.292 20 D CA -0.169 53.860 54.000 0.048 0.000 0.784 20 D CB -0.065 40.798 40.800 0.106 0.000 1.413 20 D HN -0.128 nan 8.370 nan 0.000 0.583 21 V N 1.168 121.052 119.914 -0.050 0.000 2.287 21 V HA -0.210 3.851 4.120 -0.097 0.000 0.248 21 V C 2.630 178.724 176.094 0.000 0.000 1.053 21 V CA 2.377 64.626 62.300 -0.085 0.000 1.027 21 V CB -0.732 31.043 31.823 -0.081 0.000 0.646 21 V HN 0.537 nan 8.190 nan 0.000 0.447 22 A N 0.369 123.193 122.820 0.006 0.000 1.930 22 A HA -0.034 4.228 4.320 -0.097 0.000 0.217 22 A C 2.399 179.980 177.584 -0.004 0.000 1.175 22 A CA 1.797 53.835 52.037 0.002 0.000 0.627 22 A CB -1.116 17.883 19.000 -0.000 0.000 0.815 22 A HN 0.537 nan 8.150 nan 0.000 0.443 23 G N -1.187 107.615 108.800 0.002 0.000 2.402 23 G HA2 -0.198 3.703 3.960 -0.097 0.000 0.216 23 G HA3 -0.198 3.703 3.960 -0.097 0.000 0.216 23 G C 1.368 176.214 174.900 -0.090 0.000 1.162 23 G CA 1.234 46.300 45.100 -0.057 0.000 0.777 23 G HN 0.676 nan 8.290 nan 0.000 0.539 24 H N 0.147 119.152 119.070 -0.107 0.000 2.353 24 H HA 0.030 4.528 4.556 -0.098 0.000 0.300 24 H C 2.827 178.093 175.328 -0.104 0.000 1.090 24 H CA 1.411 57.389 56.048 -0.117 0.000 1.327 24 H CB -0.295 29.371 29.762 -0.161 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N -0.015 108.806 108.800 0.035 0.000 2.422 25 G HA2 -0.258 3.644 3.960 -0.097 0.000 0.218 25 G HA3 -0.258 3.644 3.960 -0.097 0.000 0.218 25 G C 1.475 176.323 174.900 -0.087 0.000 1.146 25 G CA 0.607 45.692 45.100 -0.025 0.000 0.769 25 G HN 0.396 nan 8.290 nan 0.000 0.547 26 Q N 0.106 119.853 119.800 -0.089 0.000 2.050 26 Q HA -0.106 4.175 4.340 -0.097 0.000 0.202 26 Q C 2.278 178.191 176.000 -0.144 0.000 0.980 26 Q CA 1.481 57.208 55.803 -0.127 0.000 0.840 26 Q CB -0.095 28.584 28.738 -0.098 0.000 0.898 26 Q HN 0.326 nan 8.270 nan 0.000 0.424 27 D N 0.460 120.788 120.400 -0.120 0.000 2.117 27 D HA -0.138 4.444 4.640 -0.097 0.000 0.197 27 D C 1.829 178.059 176.300 -0.116 0.000 0.987 27 D CA 1.024 54.954 54.000 -0.115 0.000 0.829 27 D CB -0.152 40.577 40.800 -0.120 0.000 0.961 27 D HN 0.245 nan 8.370 nan 0.000 0.460 28 I N 0.360 120.869 120.570 -0.101 0.000 2.202 28 I HA -0.210 3.902 4.170 -0.097 0.000 0.242 28 I C 2.382 178.370 176.117 -0.215 0.000 1.091 28 I CA 0.658 61.901 61.300 -0.095 0.000 1.368 28 I CB -0.100 37.880 38.000 -0.033 0.000 1.058 28 I HN -0.036 nan 8.210 nan 0.000 0.410 29 L N 0.242 121.269 121.223 -0.327 0.000 2.093 29 L HA -0.200 4.082 4.340 -0.097 0.000 0.208 29 L C 2.496 178.845 176.870 -0.869 0.000 1.085 29 L CA 1.373 55.794 54.840 -0.700 0.000 0.755 29 L CB -0.421 41.191 42.059 -0.745 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.432 119.873 120.570 -0.442 0.000 2.179 30 I HA -0.287 3.824 4.170 -0.097 0.000 0.242 30 I C 2.808 178.819 176.117 -0.177 0.000 1.088 30 I CA 0.937 62.093 61.300 -0.240 0.000 1.357 30 I CB -0.256 37.664 38.000 -0.134 0.000 1.051 30 I HN 0.220 nan 8.210 nan 0.000 0.409 31 R N 1.437 121.832 120.500 -0.174 0.000 2.091 31 R HA -0.204 4.078 4.340 -0.097 0.000 0.238 31 R C 2.127 178.361 176.300 -0.110 0.000 1.136 31 R CA 1.660 57.677 56.100 -0.139 0.000 0.959 31 R CB -0.925 29.297 30.300 -0.130 0.000 0.856 31 R HN 0.264 nan 8.270 nan 0.000 0.437 32 L N -0.322 120.817 121.223 -0.140 0.000 2.012 32 L HA -0.087 4.195 4.340 -0.097 0.000 0.210 32 L C 1.854 178.783 176.870 0.098 0.000 1.073 32 L CA 1.836 56.662 54.840 -0.023 0.000 0.748 32 L CB -0.702 41.277 42.059 -0.133 0.000 0.891 32 L HN 0.144 nan 8.230 nan 0.000 0.431 33 F N 0.147 120.085 119.950 -0.020 0.000 2.186 33 F HA -0.101 4.366 4.527 -0.100 0.000 0.299 33 F C 2.407 178.164 175.800 -0.072 0.000 1.090 33 F CA 1.062 59.041 58.000 -0.035 0.000 1.307 33 F CB -1.015 37.939 39.000 -0.076 0.000 1.019 33 F HN 0.130 nan 8.300 nan 0.000 0.489 34 K N -0.335 120.116 120.400 0.086 0.000 2.062 34 K HA -0.053 4.208 4.320 -0.097 0.000 0.205 34 K C 2.181 178.704 176.600 -0.128 0.000 1.051 34 K CA 1.442 57.713 56.287 -0.027 0.000 0.941 34 K CB -0.321 32.146 32.500 -0.056 0.000 0.719 34 K HN 0.054 nan 8.250 nan 0.000 0.440 35 S N -0.115 115.462 115.700 -0.204 0.000 2.428 35 S HA -0.040 4.371 4.470 -0.097 0.000 0.230 35 S C 0.334 174.440 174.600 -0.822 0.000 1.014 35 S CA 0.710 58.616 58.200 -0.490 0.000 0.957 35 S CB -0.011 62.884 63.200 -0.508 0.000 0.784 35 S HN 0.310 nan 8.310 nan 0.000 0.499 36 H N -0.517 118.435 119.070 -0.197 0.000 2.651 36 H HA 0.233 4.736 4.556 -0.089 0.000 0.252 36 H C -2.511 172.750 175.328 -0.111 0.000 1.365 36 H CA -1.518 54.360 56.048 -0.284 0.000 1.539 36 H CB 0.999 30.420 29.762 -0.568 0.000 1.621 36 H HN 0.113 nan 8.280 nan 0.000 0.526 37 P HA -0.182 nan 4.420 nan 0.000 0.221 37 P C 1.758 179.080 177.300 0.037 0.000 1.145 37 P CA 1.015 64.125 63.100 0.018 0.000 0.795 37 P CB 0.417 32.109 31.700 -0.014 0.000 0.775 38 E N -0.013 120.205 120.200 0.031 0.000 2.265 38 E HA -0.185 4.107 4.350 -0.097 0.000 0.196 38 E C 1.430 178.076 176.600 0.076 0.000 0.996 38 E CA 2.037 58.476 56.400 0.066 0.000 0.832 38 E CB -1.619 28.139 29.700 0.096 0.000 0.756 38 E HN 0.331 nan 8.360 nan 0.000 0.491 39 T N -0.357 114.217 114.554 0.032 0.000 2.857 39 T HA -0.098 4.194 4.350 -0.097 0.000 0.266 39 T C 2.002 176.940 174.700 0.398 0.000 1.048 39 T CA 0.939 63.165 62.100 0.210 0.000 1.139 39 T CB -0.405 68.643 68.868 0.300 0.000 0.874 39 T HN 0.138 nan 8.240 nan 0.000 0.455 40 L N 1.796 123.121 121.223 0.169 0.000 2.131 40 L HA 0.113 4.395 4.340 -0.097 0.000 0.210 40 L C 2.460 179.361 176.870 0.052 0.000 1.092 40 L CA 1.929 56.644 54.840 -0.208 0.000 0.759 40 L CB -1.019 40.737 42.059 -0.504 0.000 0.903 40 L HN 0.312 nan 8.230 nan 0.000 0.435 41 E N -0.505 119.750 120.200 0.091 0.000 2.265 41 E HA -0.194 4.098 4.350 -0.097 0.000 0.196 41 E C 1.779 178.453 176.600 0.124 0.000 0.996 41 E CA 0.918 57.376 56.400 0.097 0.000 0.832 41 E CB -0.032 29.726 29.700 0.097 0.000 0.756 41 E HN 0.290 nan 8.360 nan 0.000 0.491 42 K N -0.302 120.202 120.400 0.173 0.000 2.504 42 K HA -0.027 4.235 4.320 -0.097 0.000 0.195 42 K C -0.356 176.171 176.600 -0.120 0.000 1.036 42 K CA 0.345 56.655 56.287 0.037 0.000 0.984 42 K CB -0.003 32.512 32.500 0.025 0.000 0.788 42 K HN 0.152 nan 8.250 nan 0.000 0.488 43 F N 1.338 121.308 119.950 0.033 0.000 2.293 43 F HA 0.142 4.611 4.527 -0.097 0.000 0.370 43 F C 1.004 176.751 175.800 -0.088 0.000 1.090 43 F CA -0.746 57.239 58.000 -0.026 0.000 1.133 43 F CB 1.172 40.231 39.000 0.099 0.000 1.360 43 F HN -0.165 nan 8.300 nan 0.000 0.489 44 D N 1.146 121.562 120.400 0.027 0.000 2.182 44 D HA -0.181 4.400 4.640 -0.097 0.000 0.201 44 D C 2.275 178.546 176.300 -0.048 0.000 0.986 44 D CA 1.135 55.132 54.000 -0.004 0.000 0.847 44 D CB -0.015 40.767 40.800 -0.030 0.000 0.942 44 D HN 0.464 nan 8.370 nan 0.000 0.467 45 R N -0.890 119.496 120.500 -0.191 0.000 2.148 45 R HA -0.092 4.190 4.340 -0.097 0.000 0.227 45 R C 0.902 176.909 176.300 -0.489 0.000 1.103 45 R CA 1.018 56.836 56.100 -0.471 0.000 0.983 45 R CB 0.046 29.833 30.300 -0.854 0.000 0.874 45 R HN 0.132 nan 8.270 nan 0.000 0.451 46 F N -0.572 119.425 119.950 0.078 0.000 2.831 46 F HA 0.184 4.651 4.527 -0.100 0.000 0.334 46 F C 1.344 176.988 175.800 -0.259 0.000 1.071 46 F CA -0.305 57.615 58.000 -0.133 0.000 1.172 46 F CB 0.233 39.057 39.000 -0.292 0.000 1.054 46 F HN -0.068 nan 8.300 nan 0.000 0.572 47 K N 1.079 121.502 120.400 0.039 0.000 2.515 47 K HA -0.160 4.102 4.320 -0.097 0.000 0.196 47 K C 1.532 178.122 176.600 -0.017 0.000 1.038 47 K CA 1.619 57.891 56.287 -0.026 0.000 0.967 47 K CB -0.821 31.692 32.500 0.021 0.000 0.780 47 K HN 0.432 nan 8.250 nan 0.000 0.483 48 H N 0.939 120.013 119.070 0.007 0.000 2.546 48 H HA 0.072 4.569 4.556 -0.097 0.000 0.277 48 H C 0.302 175.636 175.328 0.008 0.000 1.004 48 H CA 0.003 56.056 56.048 0.007 0.000 1.231 48 H CB -0.460 29.310 29.762 0.013 0.000 1.382 48 H HN 0.137 nan 8.280 nan 0.000 0.580 49 L N 2.110 123.033 121.223 -0.500 0.000 2.361 49 L HA 0.102 4.384 4.340 -0.097 0.000 0.278 49 L C 0.832 177.612 176.870 -0.151 0.000 1.113 49 L CA -0.149 54.498 54.840 -0.322 0.000 0.849 49 L CB 0.884 42.737 42.059 -0.343 0.000 1.155 49 L HN 0.021 nan 8.230 nan 0.000 0.452 50 K N 0.986 121.339 120.400 -0.079 0.000 2.412 50 K HA 0.185 4.447 4.320 -0.097 0.000 0.202 50 K C 0.453 177.032 176.600 -0.035 0.000 1.102 50 K CA 0.226 56.486 56.287 -0.047 0.000 1.027 50 K CB 1.017 33.506 32.500 -0.018 0.000 0.931 50 K HN 0.738 nan 8.250 nan 0.000 0.557 51 T N -2.878 111.655 114.554 -0.034 0.000 2.906 51 T HA 0.303 4.594 4.350 -0.097 0.000 0.295 51 T C 0.959 175.645 174.700 -0.025 0.000 1.075 51 T CA -0.737 61.348 62.100 -0.024 0.000 1.005 51 T CB 2.683 71.542 68.868 -0.016 0.000 1.136 51 T HN 0.011 nan 8.240 nan 0.000 0.498 52 E N 0.730 120.917 120.200 -0.022 0.000 2.110 52 E HA -0.102 4.189 4.350 -0.097 0.000 0.193 52 E C 2.213 178.798 176.600 -0.025 0.000 0.988 52 E CA 1.351 57.737 56.400 -0.023 0.000 0.804 52 E CB -0.501 29.182 29.700 -0.028 0.000 0.745 52 E HN 0.781 nan 8.360 nan 0.000 0.458 53 A N 0.971 123.778 122.820 -0.021 0.000 1.933 53 A HA -0.230 4.032 4.320 -0.097 0.000 0.218 53 A C 1.919 179.495 177.584 -0.013 0.000 1.175 53 A CA 1.691 53.718 52.037 -0.017 0.000 0.628 53 A CB -0.488 18.505 19.000 -0.012 0.000 0.814 53 A HN 0.341 nan 8.150 nan 0.000 0.444 54 E N -0.691 119.502 120.200 -0.012 0.000 2.106 54 E HA -0.163 4.128 4.350 -0.097 0.000 0.192 54 E C 2.086 178.674 176.600 -0.019 0.000 0.984 54 E CA 1.378 57.775 56.400 -0.006 0.000 0.806 54 E CB -0.264 29.431 29.700 -0.009 0.000 0.750 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 M N 0.572 120.150 119.600 -0.036 0.000 2.086 55 M HA -0.193 4.229 4.480 -0.097 0.000 0.261 55 M C 2.131 178.402 176.300 -0.049 0.000 1.067 55 M CA 1.535 56.806 55.300 -0.049 0.000 1.116 55 M CB -0.180 32.405 32.600 -0.025 0.000 1.348 55 M HN -0.071 nan 8.290 nan 0.000 0.407 56 K N 0.142 120.518 120.400 -0.040 0.000 2.209 56 K HA -0.058 4.203 4.320 -0.097 0.000 0.204 56 K C 1.855 178.440 176.600 -0.024 0.000 1.048 56 K CA 1.278 57.541 56.287 -0.040 0.000 0.940 56 K CB -0.162 32.315 32.500 -0.038 0.000 0.729 56 K HN 0.305 nan 8.250 nan 0.000 0.451 57 A N 0.818 123.632 122.820 -0.009 0.000 2.169 57 A HA -0.000 4.262 4.320 -0.097 0.000 0.212 57 A C 1.038 178.637 177.584 0.026 0.000 1.153 57 A CA 0.150 52.192 52.037 0.008 0.000 0.756 57 A CB 0.103 19.112 19.000 0.015 0.000 0.813 57 A HN 0.131 nan 8.150 nan 0.000 0.471 58 S N 0.050 115.765 115.700 0.026 0.000 2.422 58 S HA 0.214 4.626 4.470 -0.097 0.000 0.283 58 S C 0.944 175.580 174.600 0.059 0.000 1.163 58 S CA -0.162 58.077 58.200 0.065 0.000 1.054 58 S CB 0.738 63.984 63.200 0.076 0.000 0.967 58 S HN 0.449 nan 8.310 nan 0.000 0.499 59 E N 3.954 124.201 120.200 0.078 0.000 2.106 59 E HA -0.116 4.175 4.350 -0.097 0.000 0.192 59 E C 1.300 177.967 176.600 0.113 0.000 0.984 59 E CA 1.650 58.094 56.400 0.073 0.000 0.806 59 E CB -0.156 29.583 29.700 0.064 0.000 0.750 59 E HN 0.824 nan 8.360 nan 0.000 0.458 60 D N -0.898 119.606 120.400 0.174 0.000 2.144 60 D HA -0.149 4.433 4.640 -0.097 0.000 0.199 60 D C 1.794 178.302 176.300 0.347 0.000 0.984 60 D CA 0.783 54.947 54.000 0.273 0.000 0.834 60 D CB -0.121 40.874 40.800 0.325 0.000 0.955 60 D HN 0.247 nan 8.370 nan 0.000 0.465 61 L N 0.863 122.189 121.223 0.171 0.000 2.046 61 L HA -0.075 4.207 4.340 -0.097 0.000 0.208 61 L C 2.093 178.910 176.870 -0.089 0.000 1.077 61 L CA 1.788 56.463 54.840 -0.274 0.000 0.747 61 L CB -0.586 41.199 42.059 -0.456 0.000 0.896 61 L HN -0.076 nan 8.230 nan 0.000 0.432 62 K N -0.753 119.637 120.400 -0.017 0.000 2.097 62 K HA -0.192 4.070 4.320 -0.097 0.000 0.206 62 K C 2.197 178.823 176.600 0.044 0.000 1.049 62 K CA 1.280 57.563 56.287 -0.006 0.000 0.933 62 K CB -0.033 32.469 32.500 0.003 0.000 0.717 62 K HN 0.247 nan 8.250 nan 0.000 0.442 63 K N -0.426 120.035 120.400 0.102 0.000 2.026 63 K HA -0.206 4.056 4.320 -0.097 0.000 0.208 63 K C 2.178 178.881 176.600 0.171 0.000 1.048 63 K CA 1.724 58.089 56.287 0.131 0.000 0.929 63 K CB -0.298 32.299 32.500 0.162 0.000 0.713 63 K HN 0.304 nan 8.250 nan 0.000 0.439 64 H N -0.050 119.109 119.070 0.149 0.000 2.423 64 H HA -0.039 4.458 4.556 -0.099 0.000 0.297 64 H C 1.901 177.289 175.328 0.100 0.000 1.075 64 H CA 1.685 57.844 56.048 0.185 0.000 1.342 64 H CB -0.401 29.580 29.762 0.365 0.000 1.395 64 H HN 0.303 nan 8.280 nan 0.000 0.530 65 G N -0.360 108.438 108.800 -0.003 0.000 2.442 65 G HA2 -0.238 3.664 3.960 -0.097 0.000 0.219 65 G HA3 -0.238 3.664 3.960 -0.097 0.000 0.219 65 G C 1.823 176.693 174.900 -0.049 0.000 1.141 65 G CA 1.178 46.239 45.100 -0.065 0.000 0.763 65 G HN 0.374 nan 8.290 nan 0.000 0.554 66 V N 0.869 120.772 119.914 -0.018 0.000 2.307 66 V HA -0.179 3.883 4.120 -0.097 0.000 0.245 66 V C 3.146 179.234 176.094 -0.011 0.000 1.045 66 V CA 2.328 64.627 62.300 -0.002 0.000 1.024 66 V CB -0.959 30.875 31.823 0.018 0.000 0.651 66 V HN 0.389 nan 8.190 nan 0.000 0.449 67 T N 0.157 114.687 114.554 -0.041 0.000 2.665 67 T HA -0.208 4.084 4.350 -0.097 0.000 0.268 67 T C 1.931 176.589 174.700 -0.071 0.000 1.035 67 T CA 1.880 63.949 62.100 -0.052 0.000 1.151 67 T CB -0.315 68.506 68.868 -0.078 0.000 0.862 67 T HN 0.280 nan 8.240 nan 0.000 0.438 68 V N 1.352 121.174 119.914 -0.153 0.000 2.295 68 V HA -0.095 3.967 4.120 -0.097 0.000 0.246 68 V C 2.494 178.591 176.094 0.005 0.000 1.049 68 V CA 1.502 63.760 62.300 -0.069 0.000 1.024 68 V CB -0.625 31.157 31.823 -0.069 0.000 0.648 68 V HN 0.445 nan 8.190 nan 0.000 0.447 69 L N -0.487 120.761 121.223 0.041 0.000 2.217 69 L HA -0.124 4.158 4.340 -0.097 0.000 0.211 69 L C 2.571 179.559 176.870 0.196 0.000 1.107 69 L CA 1.528 56.468 54.840 0.166 0.000 0.783 69 L CB -0.928 41.222 42.059 0.152 0.000 0.919 69 L HN 0.374 nan 8.230 nan 0.000 0.442 70 T N 0.108 114.723 114.554 0.101 0.000 2.746 70 T HA -0.142 4.149 4.350 -0.097 0.000 0.267 70 T C 2.050 176.784 174.700 0.056 0.000 1.039 70 T CA 1.353 63.508 62.100 0.092 0.000 1.142 70 T CB -0.126 68.777 68.868 0.058 0.000 0.866 70 T HN 0.442 nan 8.240 nan 0.000 0.444 71 A N 1.186 124.024 122.820 0.030 0.000 1.898 71 A HA 0.015 4.277 4.320 -0.097 0.000 0.216 71 A C 2.229 179.776 177.584 -0.060 0.000 1.181 71 A CA 1.187 53.227 52.037 0.006 0.000 0.620 71 A CB -0.772 18.244 19.000 0.027 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.142 121.299 121.223 -0.109 0.000 2.056 72 L HA 0.006 4.288 4.340 -0.097 0.000 0.207 72 L C 2.380 179.000 176.870 -0.417 0.000 1.078 72 L CA 2.265 56.927 54.840 -0.298 0.000 0.749 72 L CB -1.048 40.809 42.059 -0.337 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.114 107.515 108.800 -0.286 0.000 2.422 73 G HA2 -0.245 3.656 3.960 -0.097 0.000 0.218 73 G HA3 -0.245 3.656 3.960 -0.097 0.000 0.218 73 G C 1.595 176.358 174.900 -0.228 0.000 1.146 73 G CA 0.759 45.621 45.100 -0.396 0.000 0.769 73 G HN 0.624 nan 8.290 nan 0.000 0.547 74 A N 0.593 123.355 122.820 -0.097 0.000 1.933 74 A HA 0.086 4.347 4.320 -0.097 0.000 0.218 74 A C 2.382 179.918 177.584 -0.079 0.000 1.175 74 A CA 1.167 53.169 52.037 -0.059 0.000 0.628 74 A CB -0.300 18.691 19.000 -0.014 0.000 0.814 74 A HN 0.380 nan 8.150 nan 0.000 0.444 75 I N -0.359 120.151 120.570 -0.100 0.000 2.202 75 I HA -0.248 3.863 4.170 -0.097 0.000 0.242 75 I C 2.337 178.411 176.117 -0.071 0.000 1.091 75 I CA 1.099 62.373 61.300 -0.044 0.000 1.368 75 I CB -0.303 37.660 38.000 -0.062 0.000 1.058 75 I HN 0.282 nan 8.210 nan 0.000 0.410 76 L N 0.382 121.477 121.223 -0.212 0.000 2.079 76 L HA -0.225 4.056 4.340 -0.097 0.000 0.210 76 L C 2.292 179.032 176.870 -0.218 0.000 1.081 76 L CA 1.490 56.222 54.840 -0.179 0.000 0.752 76 L CB -0.564 41.259 42.059 -0.394 0.000 0.896 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.313 119.965 120.400 -0.202 0.000 2.439 77 K HA -0.075 4.187 4.320 -0.097 0.000 0.197 77 K C 1.665 178.142 176.600 -0.205 0.000 1.041 77 K CA 0.419 56.605 56.287 -0.168 0.000 0.970 77 K CB 0.142 32.587 32.500 -0.092 0.000 0.773 77 K HN 0.107 nan 8.250 nan 0.000 0.479 78 K N 0.823 121.104 120.400 -0.197 0.000 2.418 78 K HA 0.011 4.273 4.320 -0.097 0.000 0.195 78 K C 0.009 176.393 176.600 -0.360 0.000 1.035 78 K CA 0.360 56.541 56.287 -0.178 0.000 1.003 78 K CB 0.131 32.603 32.500 -0.048 0.000 0.793 78 K HN 0.066 nan 8.250 nan 0.000 0.494 79 K N -0.028 119.891 120.400 -0.801 0.000 3.148 79 K HA -0.254 4.008 4.320 -0.097 0.000 0.267 79 K C 0.673 176.725 176.600 -0.913 0.000 0.996 79 K CA 0.286 55.514 56.287 -1.764 0.000 0.737 79 K CB -1.900 29.698 32.500 -1.504 0.000 1.308 79 K HN 0.499 nan 8.250 nan 0.000 0.470 80 G N -0.505 107.989 108.800 -0.509 0.000 2.234 80 G HA2 -0.311 3.591 3.960 -0.097 0.000 0.235 80 G HA3 -0.311 3.591 3.960 -0.097 0.000 0.235 80 G C -0.081 174.294 174.900 -0.874 0.000 0.997 80 G CA 0.331 45.124 45.100 -0.512 0.000 0.623 80 G HN 0.572 nan 8.290 nan 0.000 0.514 81 H N 1.202 120.028 119.070 -0.407 0.000 2.553 81 H HA 0.450 4.950 4.556 -0.093 0.000 0.222 81 H C 1.231 176.470 175.328 -0.149 0.000 1.779 81 H CA 0.359 56.252 56.048 -0.259 0.000 1.241 81 H CB -0.463 29.197 29.762 -0.172 0.000 1.647 81 H HN 0.769 nan 8.280 nan 0.000 0.523 82 H N -0.949 118.132 119.070 0.018 0.000 2.512 82 H HA 0.128 4.625 4.556 -0.098 0.000 0.276 82 H C 1.157 176.498 175.328 0.022 0.000 1.126 82 H CA -0.061 55.998 56.048 0.018 0.000 1.060 82 H CB 0.638 30.412 29.762 0.020 0.000 1.646 82 H HN 0.324 nan 8.280 nan 0.000 0.571 83 E N 2.659 122.989 120.200 0.217 0.000 2.085 83 E HA -0.180 4.112 4.350 -0.097 0.000 0.194 83 E C 2.312 178.971 176.600 0.098 0.000 0.994 83 E CA 2.000 58.492 56.400 0.154 0.000 0.801 83 E CB -0.239 29.515 29.700 0.090 0.000 0.743 83 E HN 0.538 nan 8.360 nan 0.000 0.453 84 A N 0.109 122.978 122.820 0.082 0.000 1.969 84 A HA -0.147 4.115 4.320 -0.097 0.000 0.218 84 A C 2.016 179.633 177.584 0.054 0.000 1.169 84 A CA 1.723 53.794 52.037 0.056 0.000 0.635 84 A CB -0.527 18.500 19.000 0.044 0.000 0.810 84 A HN 0.263 nan 8.150 nan 0.000 0.445 85 E N -0.518 119.723 120.200 0.069 0.000 2.107 85 E HA -0.039 4.253 4.350 -0.097 0.000 0.191 85 E C 1.654 178.276 176.600 0.038 0.000 0.982 85 E CA 0.562 56.994 56.400 0.054 0.000 0.809 85 E CB -0.184 29.552 29.700 0.060 0.000 0.756 85 E HN 0.404 nan 8.360 nan 0.000 0.459 86 L N 0.756 121.992 121.223 0.021 0.000 2.240 86 L HA 0.010 4.291 4.340 -0.097 0.000 0.211 86 L C 1.872 178.739 176.870 -0.005 0.000 1.106 86 L CA 1.329 56.152 54.840 -0.029 0.000 0.793 86 L CB -0.565 41.431 42.059 -0.104 0.000 0.927 86 L HN 0.028 nan 8.230 nan 0.000 0.446 87 K N 0.056 120.467 120.400 0.017 0.000 2.001 87 K HA -0.175 4.087 4.320 -0.097 0.000 0.214 87 K C -0.422 176.189 176.600 0.018 0.000 1.050 87 K CA 2.020 58.317 56.287 0.017 0.000 0.934 87 K CB -0.966 31.547 32.500 0.021 0.000 0.718 87 K HN 0.281 nan 8.250 nan 0.000 0.443 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.507 178.848 177.300 0.068 0.000 1.150 88 P CA 0.972 64.095 63.100 0.038 0.000 0.814 88 P CB 0.041 31.770 31.700 0.047 0.000 0.787 89 L N 0.391 121.662 121.223 0.080 0.000 2.027 89 L HA -0.034 4.248 4.340 -0.097 0.000 0.206 89 L C 2.568 179.515 176.870 0.130 0.000 1.074 89 L CA 2.068 56.982 54.840 0.122 0.000 0.745 89 L CB -1.500 40.585 42.059 0.043 0.000 0.898 89 L HN -0.106 nan 8.230 nan 0.000 0.433 90 A N -1.129 121.725 122.820 0.057 0.000 1.902 90 A HA -0.271 3.990 4.320 -0.097 0.000 0.217 90 A C 2.175 179.763 177.584 0.007 0.000 1.181 90 A CA 1.902 54.007 52.037 0.113 0.000 0.623 90 A CB -0.625 18.427 19.000 0.087 0.000 0.818 90 A HN 0.659 nan 8.150 nan 0.000 0.443 91 Q N 0.073 119.850 119.800 -0.038 0.000 2.061 91 Q HA -0.176 4.105 4.340 -0.097 0.000 0.204 91 Q C 2.532 178.416 176.000 -0.193 0.000 0.984 91 Q CA 2.166 57.889 55.803 -0.133 0.000 0.846 91 Q CB -0.327 28.363 28.738 -0.080 0.000 0.902 91 Q HN 0.869 nan 8.270 nan 0.000 0.421 92 S N -0.167 115.479 115.700 -0.090 0.000 2.368 92 S HA -0.173 4.238 4.470 -0.097 0.000 0.224 92 S C 1.588 175.964 174.600 -0.374 0.000 1.029 92 S CA 1.248 59.296 58.200 -0.253 0.000 0.988 92 S CB -0.422 62.684 63.200 -0.156 0.000 0.838 92 S HN 0.397 nan 8.310 nan 0.000 0.462 93 H N 1.871 120.869 119.070 -0.121 0.000 2.395 93 H HA 0.398 4.895 4.556 -0.098 0.000 0.299 93 H C 2.472 177.653 175.328 -0.245 0.000 1.070 93 H CA 1.163 57.217 56.048 0.009 0.000 1.356 93 H CB -0.597 29.296 29.762 0.217 0.000 1.401 93 H HN 0.573 nan 8.280 nan 0.000 0.524 94 A N -0.095 122.402 122.820 -0.537 0.000 1.872 94 A HA -0.139 4.123 4.320 -0.097 0.000 0.214 94 A C 2.408 179.312 177.584 -1.134 0.000 1.187 94 A CA 2.117 53.421 52.037 -1.221 0.000 0.614 94 A CB -0.745 17.216 19.000 -1.730 0.000 0.826 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 T N -3.786 110.257 114.554 -0.853 0.000 3.023 95 T HA 0.166 4.458 4.350 -0.097 0.000 0.249 95 T C 1.689 176.190 174.700 -0.332 0.000 1.050 95 T CA 1.161 62.884 62.100 -0.627 0.000 1.088 95 T CB 0.128 68.744 68.868 -0.421 0.000 0.946 95 T HN 0.422 nan 8.240 nan 0.000 0.480 96 K N -0.432 119.728 120.400 -0.400 0.000 2.273 96 K HA 0.096 4.358 4.320 -0.097 0.000 0.206 96 K C 2.048 178.470 176.600 -0.297 0.000 1.072 96 K CA 0.137 56.205 56.287 -0.365 0.000 0.953 96 K CB 0.196 32.378 32.500 -0.531 0.000 1.043 96 K HN 0.287 nan 8.250 nan 0.000 0.477 97 H N 1.602 120.533 119.070 -0.232 0.000 2.535 97 H HA 0.139 4.635 4.556 -0.100 0.000 0.273 97 H C -0.117 175.103 175.328 -0.180 0.000 0.983 97 H CA 0.598 56.498 56.048 -0.248 0.000 1.238 97 H CB 0.392 29.912 29.762 -0.402 0.000 1.412 97 H HN 0.110 nan 8.280 nan 0.000 0.562 98 K N 0.491 120.841 120.400 -0.084 0.000 3.239 98 K HA -0.130 4.132 4.320 -0.097 0.000 0.270 98 K C -0.680 175.899 176.600 -0.035 0.000 1.049 98 K CA 0.248 56.499 56.287 -0.061 0.000 0.769 98 K CB -2.100 30.389 32.500 -0.019 0.000 1.305 98 K HN 0.236 nan 8.250 nan 0.000 0.469 99 I N 1.539 122.118 120.570 0.016 0.000 2.307 99 I HA 0.218 4.330 4.170 -0.097 0.000 0.289 99 I C -1.789 174.347 176.117 0.032 0.000 1.021 99 I CA -2.797 58.526 61.300 0.039 0.000 1.224 99 I CB 0.596 38.742 38.000 0.243 0.000 1.376 99 I HN -0.094 nan 8.210 nan 0.000 0.470 100 P HA 0.126 nan 4.420 nan 0.000 0.267 100 P C 1.398 178.606 177.300 -0.153 0.000 1.200 100 P CA -0.300 62.679 63.100 -0.201 0.000 0.772 100 P CB 1.018 32.431 31.700 -0.478 0.000 0.855 101 I N 1.485 121.949 120.570 -0.177 0.000 2.248 101 I HA -0.253 3.859 4.170 -0.097 0.000 0.248 101 I C 2.030 178.016 176.117 -0.218 0.000 1.107 101 I CA 1.870 63.001 61.300 -0.280 0.000 1.373 101 I CB -1.182 36.627 38.000 -0.318 0.000 1.055 101 I HN 0.463 nan 8.210 nan 0.000 0.418 102 K N 0.885 121.151 120.400 -0.223 0.000 2.152 102 K HA -0.187 4.075 4.320 -0.097 0.000 0.206 102 K C 2.121 178.379 176.600 -0.570 0.000 1.048 102 K CA 1.577 57.648 56.287 -0.361 0.000 0.933 102 K CB -0.544 31.781 32.500 -0.291 0.000 0.721 102 K HN 0.424 nan 8.250 nan 0.000 0.447 103 Y N -0.202 119.814 120.300 -0.474 0.000 2.439 103 Y HA -0.084 4.409 4.550 -0.095 0.000 0.292 103 Y C 1.702 177.536 175.900 -0.110 0.000 1.130 103 Y CA 0.098 58.020 58.100 -0.297 0.000 1.254 103 Y CB 0.086 38.581 38.460 0.059 0.000 1.000 103 Y HN -0.028 nan 8.280 nan 0.000 0.554 104 L N -0.001 121.250 121.223 0.048 0.000 2.156 104 L HA -0.178 4.103 4.340 -0.097 0.000 0.208 104 L C 2.410 179.310 176.870 0.050 0.000 1.095 104 L CA 1.144 56.038 54.840 0.090 0.000 0.770 104 L CB -0.409 41.673 42.059 0.039 0.000 0.914 104 L HN 0.290 nan 8.230 nan 0.000 0.439 105 E N 0.835 120.984 120.200 -0.085 0.000 2.077 105 E HA -0.216 4.076 4.350 -0.097 0.000 0.193 105 E C 2.248 178.888 176.600 0.067 0.000 0.989 105 E CA 1.331 57.702 56.400 -0.048 0.000 0.800 105 E CB -0.132 29.490 29.700 -0.129 0.000 0.746 105 E HN 0.466 nan 8.360 nan 0.000 0.452 106 F N 0.614 120.537 119.950 -0.045 0.000 2.126 106 F HA -0.184 4.303 4.527 -0.066 0.000 0.299 106 F C 2.574 178.368 175.800 -0.009 0.000 1.096 106 F CA 0.429 58.331 58.000 -0.164 0.000 1.255 106 F CB -0.140 38.569 39.000 -0.484 0.000 0.997 106 F HN 0.121 nan 8.300 nan 0.000 0.479 107 I N -0.527 120.180 120.570 0.228 0.000 2.439 107 I HA -0.252 3.859 4.170 -0.097 0.000 0.251 107 I C 2.239 178.438 176.117 0.137 0.000 1.139 107 I CA 0.947 62.350 61.300 0.171 0.000 1.438 107 I CB -0.117 37.986 38.000 0.172 0.000 1.085 107 I HN 0.027 nan 8.210 nan 0.000 0.427 108 S N 0.681 116.463 115.700 0.136 0.000 2.382 108 S HA -0.163 4.249 4.470 -0.097 0.000 0.228 108 S C 1.786 176.473 174.600 0.146 0.000 1.027 108 S CA 1.093 59.366 58.200 0.120 0.000 0.991 108 S CB -0.221 63.050 63.200 0.118 0.000 0.823 108 S HN 0.464 nan 8.310 nan 0.000 0.469 109 E N 1.642 121.942 120.200 0.167 0.000 2.077 109 E HA -0.055 4.237 4.350 -0.097 0.000 0.193 109 E C 2.334 179.040 176.600 0.178 0.000 0.989 109 E CA 1.125 57.633 56.400 0.180 0.000 0.800 109 E CB -0.544 29.277 29.700 0.203 0.000 0.746 109 E HN 0.501 nan 8.360 nan 0.000 0.452 110 A N 1.037 123.947 122.820 0.151 0.000 1.930 110 A HA -0.126 4.136 4.320 -0.097 0.000 0.217 110 A C 2.351 180.014 177.584 0.132 0.000 1.175 110 A CA 1.008 53.112 52.037 0.111 0.000 0.627 110 A CB -0.613 18.423 19.000 0.060 0.000 0.815 110 A HN 0.168 nan 8.150 nan 0.000 0.443 111 I N -0.317 120.330 120.570 0.127 0.000 2.179 111 I HA -0.277 3.835 4.170 -0.097 0.000 0.242 111 I C 2.300 178.506 176.117 0.148 0.000 1.088 111 I CA 1.450 62.829 61.300 0.131 0.000 1.357 111 I CB -0.317 37.763 38.000 0.133 0.000 1.051 111 I HN 0.300 nan 8.210 nan 0.000 0.409 112 I N -0.299 120.394 120.570 0.204 0.000 2.226 112 I HA -0.349 3.763 4.170 -0.097 0.000 0.245 112 I C 2.711 179.006 176.117 0.297 0.000 1.100 112 I CA 1.363 62.843 61.300 0.299 0.000 1.374 112 I CB -0.673 37.525 38.000 0.330 0.000 1.057 112 I HN 0.371 nan 8.210 nan 0.000 0.413 113 H N 0.811 119.971 119.070 0.150 0.000 2.321 113 H HA -0.131 4.366 4.556 -0.098 0.000 0.300 113 H C 2.315 177.704 175.328 0.102 0.000 1.087 113 H CA 2.000 58.123 56.048 0.126 0.000 1.319 113 H CB 0.124 29.928 29.762 0.070 0.000 1.379 113 H HN 0.120 nan 8.280 nan 0.000 0.501 114 V N 1.328 121.358 119.914 0.192 0.000 2.427 114 V HA -0.233 3.829 4.120 -0.097 0.000 0.248 114 V C 3.010 179.073 176.094 -0.051 0.000 1.051 114 V CA 1.279 63.615 62.300 0.060 0.000 1.048 114 V CB -0.550 31.299 31.823 0.044 0.000 0.666 114 V HN 0.320 nan 8.190 nan 0.000 0.456 115 L N -0.556 120.616 121.223 -0.085 0.000 2.083 115 L HA -0.212 4.069 4.340 -0.097 0.000 0.209 115 L C 2.547 179.246 176.870 -0.284 0.000 1.083 115 L CA 1.981 56.652 54.840 -0.283 0.000 0.752 115 L CB -0.651 40.921 42.059 -0.812 0.000 0.899 115 L HN 0.484 nan 8.230 nan 0.000 0.433 116 H N -0.735 118.252 119.070 -0.138 0.000 2.357 116 H HA -0.118 4.380 4.556 -0.097 0.000 0.301 116 H C 2.393 177.694 175.328 -0.046 0.000 1.082 116 H CA 1.782 57.925 56.048 0.158 0.000 1.342 116 H CB 0.226 30.122 29.762 0.224 0.000 1.389 116 H HN 0.123 nan 8.280 nan 0.000 0.511 117 S N -0.019 115.612 115.700 -0.116 0.000 2.368 117 S HA -0.085 4.327 4.470 -0.097 0.000 0.225 117 S C 1.997 176.437 174.600 -0.266 0.000 1.030 117 S CA 1.382 59.471 58.200 -0.185 0.000 0.999 117 S CB -0.055 63.059 63.200 -0.143 0.000 0.844 117 S HN 0.470 nan 8.310 nan 0.000 0.459 118 R N -0.150 120.122 120.500 -0.380 0.000 2.210 118 R HA 0.127 4.409 4.340 -0.097 0.000 0.203 118 R C 0.059 175.880 176.300 -0.798 0.000 1.010 118 R CA 0.661 56.379 56.100 -0.636 0.000 1.008 118 R CB 0.176 29.950 30.300 -0.877 0.000 0.923 118 R HN 0.399 nan 8.270 nan 0.000 0.469 119 H N -0.387 118.622 119.070 -0.102 0.000 2.716 119 H HA 0.177 4.674 4.556 -0.098 0.000 0.230 119 H C -2.013 173.310 175.328 -0.008 0.000 1.401 119 H CA -1.859 54.158 56.048 -0.052 0.000 1.168 119 H CB 0.934 30.661 29.762 -0.057 0.000 1.935 119 H HN 0.055 nan 8.280 nan 0.000 0.538 120 P HA -0.113 nan 4.420 nan 0.000 0.216 120 P C 1.790 179.118 177.300 0.047 0.000 1.150 120 P CA 1.275 64.336 63.100 -0.065 0.000 0.837 120 P CB 0.010 31.611 31.700 -0.166 0.000 0.786 121 G N -0.091 108.746 108.800 0.062 0.000 2.471 121 G HA2 -0.160 3.742 3.960 -0.097 0.000 0.219 121 G HA3 -0.160 3.742 3.960 -0.097 0.000 0.219 121 G C 1.017 175.996 174.900 0.131 0.000 1.125 121 G CA 0.595 45.743 45.100 0.079 0.000 0.775 121 G HN 0.242 nan 8.290 nan 0.000 0.548 122 D N -1.113 119.405 120.400 0.197 0.000 2.440 122 D HA 0.160 4.741 4.640 -0.097 0.000 0.216 122 D C -0.534 175.992 176.300 0.376 0.000 1.150 122 D CA -0.299 53.865 54.000 0.274 0.000 0.832 122 D CB 0.588 41.549 40.800 0.268 0.000 0.992 122 D HN 0.239 nan 8.370 nan 0.000 0.502 123 F N 1.153 121.161 119.950 0.097 0.000 2.556 123 F HA 0.325 4.792 4.527 -0.101 0.000 0.384 123 F C 0.811 176.671 175.800 0.099 0.000 1.493 123 F CA -0.745 57.319 58.000 0.106 0.000 1.119 123 F CB 0.516 39.593 39.000 0.128 0.000 1.280 123 F HN -0.212 nan 8.300 nan 0.000 0.525 124 G N 0.410 109.227 108.800 0.028 0.000 2.683 124 G HA2 0.323 4.225 3.960 -0.097 0.000 0.260 124 G HA3 0.323 4.225 3.960 -0.097 0.000 0.260 124 G C 1.113 175.926 174.900 -0.145 0.000 1.238 124 G CA 0.062 45.144 45.100 -0.029 0.000 0.934 124 G HN 0.473 nan 8.290 nan 0.000 0.534 125 A N -0.228 122.535 122.820 -0.096 0.000 1.933 125 A HA -0.086 4.176 4.320 -0.097 0.000 0.218 125 A C 2.069 179.564 177.584 -0.149 0.000 1.175 125 A CA 2.284 54.244 52.037 -0.127 0.000 0.628 125 A CB -0.536 18.422 19.000 -0.070 0.000 0.814 125 A HN 0.715 nan 8.150 nan 0.000 0.444 126 D N 0.656 120.990 120.400 -0.110 0.000 2.097 126 D HA -0.069 4.513 4.640 -0.097 0.000 0.195 126 D C 1.812 178.037 176.300 -0.125 0.000 0.989 126 D CA 1.669 55.612 54.000 -0.095 0.000 0.827 126 D CB -0.875 39.890 40.800 -0.059 0.000 0.966 126 D HN 0.379 nan 8.370 nan 0.000 0.456 127 A N 0.310 123.038 122.820 -0.153 0.000 1.968 127 A HA -0.168 4.094 4.320 -0.097 0.000 0.217 127 A C 2.289 179.631 177.584 -0.404 0.000 1.169 127 A CA 1.423 53.368 52.037 -0.154 0.000 0.638 127 A CB -0.673 18.322 19.000 -0.008 0.000 0.812 127 A HN 0.267 nan 8.150 nan 0.000 0.446 128 Q N -0.609 118.738 119.800 -0.756 0.000 2.084 128 Q HA -0.117 4.165 4.340 -0.097 0.000 0.202 128 Q C 2.197 178.042 176.000 -0.258 0.000 0.978 128 Q CA 1.355 56.711 55.803 -0.745 0.000 0.844 128 Q CB -0.450 27.951 28.738 -0.561 0.000 0.898 128 Q HN 0.677 nan 8.270 nan 0.000 0.426 129 G N 0.527 109.213 108.800 -0.190 0.000 2.418 129 G HA2 -0.228 3.674 3.960 -0.097 0.000 0.217 129 G HA3 -0.228 3.674 3.960 -0.097 0.000 0.217 129 G C 1.472 176.314 174.900 -0.096 0.000 1.158 129 G CA 0.830 45.863 45.100 -0.111 0.000 0.771 129 G HN 0.421 nan 8.290 nan 0.000 0.545 130 A N 0.240 122.998 122.820 -0.104 0.000 1.898 130 A HA 0.041 4.303 4.320 -0.097 0.000 0.216 130 A C 2.309 179.846 177.584 -0.079 0.000 1.181 130 A CA 2.182 54.150 52.037 -0.115 0.000 0.620 130 A CB -0.349 18.595 19.000 -0.094 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.718 120.340 119.600 0.036 0.000 2.175 131 M HA -0.112 4.310 4.480 -0.097 0.000 0.264 131 M C 1.757 178.106 176.300 0.081 0.000 1.063 131 M CA 1.879 57.260 55.300 0.134 0.000 1.119 131 M CB -0.863 31.985 32.600 0.413 0.000 1.377 131 M HN 0.601 nan 8.290 nan 0.000 0.415 132 N N -0.095 118.638 118.700 0.055 0.000 2.104 132 N HA -0.215 4.467 4.740 -0.097 0.000 0.190 132 N C 1.600 177.110 175.510 -0.001 0.000 1.024 132 N CA 1.434 54.507 53.050 0.039 0.000 0.853 132 N CB -0.015 38.482 38.487 0.016 0.000 1.008 132 N HN 0.464 nan 8.380 nan 0.000 0.424 133 K N 0.390 120.756 120.400 -0.055 0.000 2.057 133 K HA -0.068 4.193 4.320 -0.097 0.000 0.207 133 K C 2.151 178.692 176.600 -0.099 0.000 1.049 133 K CA 1.185 57.416 56.287 -0.094 0.000 0.931 133 K CB -0.142 32.260 32.500 -0.163 0.000 0.714 133 K HN 0.215 nan 8.250 nan 0.000 0.440 134 A N 1.378 124.117 122.820 -0.136 0.000 1.902 134 A HA -0.124 4.138 4.320 -0.097 0.000 0.217 134 A C 2.086 179.711 177.584 0.068 0.000 1.181 134 A CA 1.245 53.231 52.037 -0.084 0.000 0.623 134 A CB -0.559 18.394 19.000 -0.078 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 L N -0.881 120.376 121.223 0.057 0.000 2.156 135 L HA -0.127 4.154 4.340 -0.097 0.000 0.208 135 L C 2.523 179.487 176.870 0.156 0.000 1.095 135 L CA 1.074 55.977 54.840 0.106 0.000 0.770 135 L CB -0.558 41.543 42.059 0.070 0.000 0.914 135 L HN 0.453 nan 8.230 nan 0.000 0.439 136 E N 0.244 120.495 120.200 0.085 0.000 2.077 136 E HA -0.252 4.039 4.350 -0.097 0.000 0.193 136 E C 2.141 178.780 176.600 0.064 0.000 0.989 136 E CA 1.134 57.568 56.400 0.056 0.000 0.800 136 E CB -0.131 29.580 29.700 0.018 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.452 137 L N 0.768 122.045 121.223 0.090 0.000 2.046 137 L HA -0.167 4.114 4.340 -0.097 0.000 0.208 137 L C 2.129 179.098 176.870 0.165 0.000 1.077 137 L CA 1.518 56.437 54.840 0.132 0.000 0.747 137 L CB -0.636 41.533 42.059 0.184 0.000 0.896 137 L HN 0.092 nan 8.230 nan 0.000 0.432 138 F N 0.329 120.293 119.950 0.024 0.000 2.069 138 F HA -0.265 4.220 4.527 -0.069 0.000 0.298 138 F C 2.551 178.285 175.800 -0.110 0.000 1.113 138 F CA 1.880 59.826 58.000 -0.091 0.000 1.214 138 F CB -0.236 38.708 39.000 -0.094 0.000 0.978 138 F HN -0.009 nan 8.300 nan 0.000 0.474 139 R N 0.389 120.813 120.500 -0.128 0.000 2.092 139 R HA -0.168 4.114 4.340 -0.097 0.000 0.231 139 R C 2.380 178.533 176.300 -0.245 0.000 1.119 139 R CA 1.550 57.486 56.100 -0.273 0.000 0.970 139 R CB -0.500 29.747 30.300 -0.088 0.000 0.864 139 R HN 0.347 nan 8.270 nan 0.000 0.440 140 K N 0.937 121.263 120.400 -0.125 0.000 2.032 140 K HA -0.185 4.076 4.320 -0.097 0.000 0.209 140 K C 1.164 177.699 176.600 -0.109 0.000 1.048 140 K CA 2.031 58.263 56.287 -0.092 0.000 0.927 140 K CB 0.040 32.523 32.500 -0.028 0.000 0.712 140 K HN 0.005 nan 8.250 nan 0.000 0.441 141 D N 0.614 120.948 120.400 -0.110 0.000 2.149 141 D HA -0.081 4.500 4.640 -0.097 0.000 0.201 141 D C 1.934 178.128 176.300 -0.177 0.000 0.972 141 D CA 0.664 54.614 54.000 -0.084 0.000 0.835 141 D CB 0.026 40.847 40.800 0.034 0.000 0.966 141 D HN 0.203 nan 8.370 nan 0.000 0.476 142 I N 1.157 121.514 120.570 -0.354 0.000 2.252 142 I HA -0.175 3.937 4.170 -0.097 0.000 0.245 142 I C 2.361 178.297 176.117 -0.302 0.000 1.102 142 I CA 0.671 61.743 61.300 -0.380 0.000 1.385 142 I CB -0.999 36.590 38.000 -0.685 0.000 1.064 142 I HN -0.105 nan 8.210 nan 0.000 0.414 143 A N 0.918 123.539 122.820 -0.331 0.000 1.933 143 A HA -0.108 4.154 4.320 -0.097 0.000 0.218 143 A C 2.559 180.106 177.584 -0.061 0.000 1.175 143 A CA 1.802 53.689 52.037 -0.251 0.000 0.628 143 A CB -0.611 18.267 19.000 -0.203 0.000 0.814 143 A HN 0.421 nan 8.150 nan 0.000 0.444 144 A N -0.205 122.584 122.820 -0.051 0.000 1.930 144 A HA -0.127 4.135 4.320 -0.097 0.000 0.217 144 A C 2.104 179.712 177.584 0.040 0.000 1.175 144 A CA 1.687 53.724 52.037 -0.000 0.000 0.627 144 A CB -0.345 18.651 19.000 -0.007 0.000 0.815 144 A HN 0.548 nan 8.150 nan 0.000 0.443 145 K N -1.493 118.936 120.400 0.049 0.000 2.062 145 K HA -0.090 4.171 4.320 -0.097 0.000 0.205 145 K C 1.832 178.532 176.600 0.166 0.000 1.051 145 K CA 1.460 57.798 56.287 0.085 0.000 0.941 145 K CB -0.363 32.175 32.500 0.063 0.000 0.719 145 K HN 0.663 nan 8.250 nan 0.000 0.440 146 Y N 1.525 121.808 120.300 -0.028 0.000 2.114 146 Y HA -0.307 4.218 4.550 -0.042 0.000 0.282 146 Y C 2.649 178.597 175.900 0.081 0.000 1.165 146 Y CA 1.230 59.345 58.100 0.026 0.000 1.148 146 Y CB 0.005 38.469 38.460 0.008 0.000 0.972 146 Y HN 0.048 nan 8.280 nan 0.000 0.504 147 K N 0.771 121.289 120.400 0.198 0.000 2.057 147 K HA -0.270 3.992 4.320 -0.097 0.000 0.207 147 K C 2.065 178.716 176.600 0.084 0.000 1.049 147 K CA 1.723 58.078 56.287 0.113 0.000 0.931 147 K CB -0.213 32.325 32.500 0.064 0.000 0.714 147 K HN 0.362 nan 8.250 nan 0.000 0.440 148 E N 0.677 120.924 120.200 0.078 0.000 2.070 148 E HA -0.220 4.071 4.350 -0.097 0.000 0.197 148 E C 1.675 178.313 176.600 0.065 0.000 1.004 148 E CA 1.450 57.884 56.400 0.056 0.000 0.805 148 E CB -0.094 29.634 29.700 0.047 0.000 0.744 148 E HN 0.380 nan 8.360 nan 0.000 0.451 149 L N -0.407 120.882 121.223 0.110 0.000 2.599 149 L HA 0.164 4.446 4.340 -0.097 0.000 0.230 149 L C 1.270 178.243 176.870 0.171 0.000 1.141 149 L CA 0.385 55.325 54.840 0.168 0.000 0.877 149 L CB 0.144 42.321 42.059 0.197 0.000 1.009 149 L HN 0.473 nan 8.230 nan 0.000 0.447 150 G N -0.618 108.222 108.800 0.068 0.000 2.149 150 G HA2 -0.324 3.578 3.960 -0.097 0.000 0.235 150 G HA3 -0.324 3.578 3.960 -0.097 0.000 0.235 150 G C 0.092 174.821 174.900 -0.285 0.000 1.018 150 G CA -0.005 45.026 45.100 -0.115 0.000 0.728 150 G HN 0.454 nan 8.290 nan 0.000 0.508 151 Y N -1.100 119.172 120.300 -0.047 0.000 2.588 151 Y HA 0.305 4.788 4.550 -0.113 0.000 0.247 151 Y C 2.182 178.135 175.900 0.087 0.000 1.157 151 Y CA 0.526 58.595 58.100 -0.052 0.000 1.215 151 Y CB 0.530 38.836 38.460 -0.257 0.000 1.245 151 Y HN 0.398 nan 8.280 nan 0.000 0.534 152 Q N 0.911 120.840 119.800 0.216 0.000 2.172 152 Q HA 0.217 4.498 4.340 -0.097 0.000 0.200 152 Q C 0.945 177.001 176.000 0.093 0.000 0.964 152 Q CA 1.203 57.112 55.803 0.178 0.000 0.855 152 Q CB 0.153 28.953 28.738 0.104 0.000 0.918 152 Q HN 0.554 nan 8.270 nan 0.000 0.444 153 G N 0.000 108.830 108.800 0.050 0.000 5.446 153 G HA2 0.000 3.902 3.960 -0.097 0.000 0.244 153 G HA3 0.000 3.902 3.960 -0.097 0.000 0.244 153 G CA 0.000 45.111 45.100 0.018 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925