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 1do1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA 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 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 L N 3.571 124.745 121.223 -0.082 0.000 2.395 2 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 2 L C 1.024 177.822 176.870 -0.121 0.000 1.133 2 L CA 0.730 55.388 54.840 -0.303 0.000 0.812 2 L CB 1.579 43.030 42.059 -1.013 0.000 1.125 2 L HN 0.947 nan 8.230 nan 0.000 0.452 3 S N 0.329 115.949 115.700 -0.132 0.000 2.632 3 S HA 0.199 4.669 4.470 -0.000 0.000 0.267 3 S C 0.920 175.575 174.600 0.092 0.000 1.276 3 S CA -0.345 57.857 58.200 0.004 0.000 0.998 3 S CB 1.049 64.238 63.200 -0.019 0.000 0.953 3 S HN 0.622 nan 8.310 nan 0.000 0.547 4 E N 1.627 121.929 120.200 0.169 0.000 2.110 4 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 4 E C 1.971 178.668 176.600 0.161 0.000 0.988 4 E CA 1.883 58.422 56.400 0.230 0.000 0.804 4 E CB -1.144 28.641 29.700 0.142 0.000 0.745 4 E HN 0.850 nan 8.360 nan 0.000 0.458 5 G N 0.229 109.074 108.800 0.075 0.000 2.418 5 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 5 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 5 G C 1.428 176.342 174.900 0.023 0.000 1.158 5 G CA 0.861 45.987 45.100 0.044 0.000 0.771 5 G HN 0.378 nan 8.290 nan 0.000 0.545 6 E N -0.402 119.769 120.200 -0.048 0.000 2.072 6 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 6 E C 2.210 178.740 176.600 -0.117 0.000 0.985 6 E CA 0.735 57.047 56.400 -0.146 0.000 0.801 6 E CB -0.218 29.306 29.700 -0.293 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.322 122.632 121.300 0.017 0.000 2.342 7 W HA -0.185 4.475 4.660 0.000 0.000 0.297 7 W C 2.535 179.076 176.519 0.036 0.000 1.213 7 W CA 0.284 57.641 57.345 0.020 0.000 1.251 7 W CB 0.067 29.534 29.460 0.012 0.000 1.136 7 W HN 0.066 nan 8.180 nan 0.000 0.526 8 Q N 0.178 120.130 119.800 0.254 0.000 2.167 8 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 8 Q C 2.200 178.309 176.000 0.181 0.000 0.970 8 Q CA 1.230 57.140 55.803 0.178 0.000 0.855 8 Q CB -0.888 27.916 28.738 0.109 0.000 0.911 8 Q HN 0.459 nan 8.270 nan 0.000 0.438 9 L N -0.399 120.910 121.223 0.144 0.000 2.093 9 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 9 L C 2.354 179.337 176.870 0.189 0.000 1.085 9 L CA 0.583 55.510 54.840 0.145 0.000 0.755 9 L CB -0.409 41.684 42.059 0.058 0.000 0.904 9 L HN 0.018 nan 8.230 nan 0.000 0.435 10 V N 0.159 120.183 119.914 0.184 0.000 2.307 10 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 10 V C 2.324 178.587 176.094 0.282 0.000 1.045 10 V CA 1.579 64.016 62.300 0.229 0.000 1.024 10 V CB -0.305 31.649 31.823 0.219 0.000 0.651 10 V HN 0.342 nan 8.190 nan 0.000 0.449 11 L N -0.701 120.686 121.223 0.273 0.000 2.201 11 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 11 L C 2.586 179.627 176.870 0.285 0.000 1.105 11 L CA 1.337 56.334 54.840 0.261 0.000 0.775 11 L CB -0.777 41.397 42.059 0.193 0.000 0.913 11 L HN 0.423 nan 8.230 nan 0.000 0.440 12 H N -0.383 118.767 119.070 0.133 0.000 2.395 12 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 12 H C 2.065 177.424 175.328 0.052 0.000 1.070 12 H CA 1.565 57.662 56.048 0.082 0.000 1.356 12 H CB 0.004 29.807 29.762 0.069 0.000 1.401 12 H HN 0.065 nan 8.280 nan 0.000 0.524 13 V N 0.023 119.974 119.914 0.061 0.000 2.591 13 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 13 V C 2.165 178.183 176.094 -0.127 0.000 1.053 13 V CA 1.258 63.502 62.300 -0.095 0.000 1.068 13 V CB -0.511 31.377 31.823 0.107 0.000 0.689 13 V HN 0.608 nan 8.190 nan 0.000 0.462 14 W N 0.403 121.639 121.300 -0.107 0.000 2.374 14 W HA -0.152 4.508 4.660 0.000 0.000 0.288 14 W C 2.267 178.691 176.519 -0.159 0.000 1.218 14 W CA 1.401 58.665 57.345 -0.135 0.000 1.245 14 W CB -0.170 29.257 29.460 -0.056 0.000 1.126 14 W HN 0.424 nan 8.180 nan 0.000 0.545 15 A N 0.658 123.478 122.820 -0.001 0.000 1.972 15 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 15 A C 1.958 179.418 177.584 -0.206 0.000 1.169 15 A CA 1.530 53.540 52.037 -0.045 0.000 0.635 15 A CB -0.502 18.548 19.000 0.083 0.000 0.810 15 A HN 0.055 nan 8.150 nan 0.000 0.446 16 K N -0.316 119.873 120.400 -0.351 0.000 2.076 16 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 16 K C 1.950 178.219 176.600 -0.552 0.000 1.051 16 K CA 1.134 57.151 56.287 -0.450 0.000 0.949 16 K CB -1.087 30.932 32.500 -0.801 0.000 0.726 16 K HN 0.334 nan 8.250 nan 0.000 0.443 17 V N 2.207 121.599 119.914 -0.870 0.000 2.332 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 17 V C 1.896 177.443 176.094 -0.912 0.000 1.055 17 V CA 1.751 63.227 62.300 -1.373 0.000 1.038 17 V CB -0.519 30.306 31.823 -1.664 0.000 0.651 17 V HN 0.392 nan 8.190 nan 0.000 0.450 18 E N 0.045 119.869 120.200 -0.626 0.000 2.472 18 E HA -0.076 4.274 4.350 -0.000 0.000 0.200 18 E C 2.136 178.623 176.600 -0.187 0.000 1.046 18 E CA 0.759 56.958 56.400 -0.336 0.000 0.871 18 E CB -0.199 29.381 29.700 -0.201 0.000 0.806 18 E HN 0.644 nan 8.360 nan 0.000 0.533 19 A N 1.409 124.127 122.820 -0.171 0.000 2.014 19 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 19 A C 0.999 178.568 177.584 -0.026 0.000 1.163 19 A CA 1.099 53.098 52.037 -0.064 0.000 0.652 19 A CB 0.329 19.316 19.000 -0.021 0.000 0.808 19 A HN 0.143 nan 8.150 nan 0.000 0.449 20 D N -1.843 118.545 120.400 -0.019 0.000 2.826 20 D HA 0.134 4.774 4.640 -0.000 0.000 0.239 20 D C 0.378 176.720 176.300 0.070 0.000 1.329 20 D CA 0.040 54.066 54.000 0.043 0.000 0.854 20 D CB 0.221 41.072 40.800 0.085 0.000 1.494 20 D HN -0.097 nan 8.370 nan 0.000 0.540 21 V N 2.554 122.430 119.914 -0.063 0.000 2.407 21 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 21 V C 2.161 178.237 176.094 -0.031 0.000 1.055 21 V CA 2.750 64.981 62.300 -0.114 0.000 1.049 21 V CB -0.347 31.401 31.823 -0.125 0.000 0.662 21 V HN 0.558 nan 8.190 nan 0.000 0.455 22 A N 0.043 122.861 122.820 -0.002 0.000 1.883 22 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 22 A C 2.393 179.976 177.584 -0.001 0.000 1.186 22 A CA 2.088 54.130 52.037 0.008 0.000 0.624 22 A CB -1.505 17.507 19.000 0.020 0.000 0.822 22 A HN 0.659 nan 8.150 nan 0.000 0.444 23 G N -1.427 107.373 108.800 -0.000 0.000 2.418 23 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 23 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 23 G C 1.372 176.196 174.900 -0.126 0.000 1.158 23 G CA 1.316 46.379 45.100 -0.062 0.000 0.771 23 G HN 0.691 nan 8.290 nan 0.000 0.545 24 H N 0.195 119.173 119.070 -0.152 0.000 2.353 24 H HA 0.037 4.592 4.556 -0.000 0.000 0.300 24 H C 2.821 178.005 175.328 -0.241 0.000 1.090 24 H CA 1.302 57.231 56.048 -0.199 0.000 1.327 24 H CB -0.402 29.205 29.762 -0.257 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N 0.170 108.890 108.800 -0.133 0.000 2.440 25 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 25 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 25 G C 1.465 176.152 174.900 -0.355 0.000 1.154 25 G CA 0.753 45.650 45.100 -0.338 0.000 0.767 25 G HN 0.412 nan 8.290 nan 0.000 0.552 26 Q N 0.064 119.804 119.800 -0.100 0.000 2.050 26 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 26 Q C 2.284 178.265 176.000 -0.031 0.000 0.980 26 Q CA 1.442 57.262 55.803 0.029 0.000 0.840 26 Q CB -0.137 28.615 28.738 0.023 0.000 0.898 26 Q HN 0.325 nan 8.270 nan 0.000 0.424 27 D N 0.585 120.923 120.400 -0.103 0.000 2.123 27 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 27 D C 1.804 178.035 176.300 -0.116 0.000 0.992 27 D CA 0.980 54.917 54.000 -0.104 0.000 0.833 27 D CB -0.162 40.550 40.800 -0.147 0.000 0.954 27 D HN 0.239 nan 8.370 nan 0.000 0.455 28 I N -0.545 119.904 120.570 -0.200 0.000 2.226 28 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 28 I C 2.221 178.175 176.117 -0.272 0.000 1.100 28 I CA 0.968 62.112 61.300 -0.258 0.000 1.374 28 I CB -0.260 37.515 38.000 -0.375 0.000 1.057 28 I HN 0.117 nan 8.210 nan 0.000 0.413 29 W N 0.924 122.039 121.300 -0.309 0.000 2.355 29 W HA -0.177 4.482 4.660 -0.001 0.000 0.309 29 W C 2.497 178.695 176.519 -0.534 0.000 1.206 29 W CA 0.367 57.350 57.345 -0.603 0.000 1.284 29 W CB -0.287 28.917 29.460 -0.427 0.000 1.145 29 W HN 0.022 nan 8.180 nan 0.000 0.502 30 I N 0.073 120.656 120.570 0.022 0.000 2.208 30 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 30 I C 2.599 178.698 176.117 -0.030 0.000 1.097 30 I CA 1.276 62.592 61.300 0.027 0.000 1.363 30 I CB -0.516 37.495 38.000 0.019 0.000 1.051 30 I HN -0.090 nan 8.210 nan 0.000 0.413 31 R N 1.211 121.666 120.500 -0.076 0.000 2.073 31 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 31 R C 2.113 178.348 176.300 -0.108 0.000 1.134 31 R CA 1.629 57.663 56.100 -0.109 0.000 0.952 31 R CB -0.833 29.405 30.300 -0.103 0.000 0.850 31 R HN 0.269 nan 8.270 nan 0.000 0.433 32 L N -0.384 120.767 121.223 -0.121 0.000 1.994 32 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 32 L C 1.813 178.705 176.870 0.037 0.000 1.071 32 L CA 1.819 56.623 54.840 -0.060 0.000 0.745 32 L CB -0.734 41.236 42.059 -0.148 0.000 0.892 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 F N -0.020 119.977 119.950 0.080 0.000 2.269 33 F HA -0.096 4.431 4.527 -0.001 0.000 0.301 33 F C 2.310 178.085 175.800 -0.042 0.000 1.082 33 F CA 0.769 58.781 58.000 0.021 0.000 1.360 33 F CB -0.961 38.035 39.000 -0.008 0.000 1.041 33 F HN 0.116 nan 8.300 nan 0.000 0.512 34 K N -0.389 120.063 120.400 0.087 0.000 2.137 34 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 34 K C 2.217 178.736 176.600 -0.133 0.000 1.052 34 K CA 0.786 57.061 56.287 -0.019 0.000 0.961 34 K CB -0.637 31.839 32.500 -0.041 0.000 0.741 34 K HN 0.106 nan 8.250 nan 0.000 0.452 35 S N 0.199 115.762 115.700 -0.228 0.000 2.387 35 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 35 S C 0.406 174.482 174.600 -0.873 0.000 1.026 35 S CA 0.737 58.622 58.200 -0.524 0.000 0.972 35 S CB -0.027 62.830 63.200 -0.572 0.000 0.814 35 S HN 0.311 nan 8.310 nan 0.000 0.477 36 H N -0.528 118.420 119.070 -0.203 0.000 2.488 36 H HA 0.250 4.806 4.556 -0.000 0.000 0.237 36 H C -2.440 172.842 175.328 -0.077 0.000 1.395 36 H CA -1.596 54.281 56.048 -0.286 0.000 1.491 36 H CB 0.889 30.255 29.762 -0.660 0.000 1.567 36 H HN 0.121 nan 8.280 nan 0.000 0.508 37 P HA -0.225 nan 4.420 nan 0.000 0.217 37 P C 1.822 179.161 177.300 0.066 0.000 1.148 37 P CA 1.296 64.431 63.100 0.058 0.000 0.828 37 P CB 0.417 32.123 31.700 0.011 0.000 0.783 38 E N -0.133 120.104 120.200 0.063 0.000 2.209 38 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 38 E C 1.472 178.111 176.600 0.065 0.000 0.993 38 E CA 2.137 58.590 56.400 0.089 0.000 0.819 38 E CB -1.668 28.125 29.700 0.155 0.000 0.745 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.219 114.329 114.554 -0.009 0.000 2.867 39 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 39 T C 1.975 176.909 174.700 0.389 0.000 1.057 39 T CA 1.008 63.152 62.100 0.074 0.000 1.136 39 T CB -0.375 68.617 68.868 0.207 0.000 0.874 39 T HN 0.135 nan 8.240 nan 0.000 0.466 40 L N 1.435 122.785 121.223 0.213 0.000 2.131 40 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 40 L C 2.309 179.224 176.870 0.076 0.000 1.092 40 L CA 1.665 56.416 54.840 -0.148 0.000 0.759 40 L CB -0.790 40.896 42.059 -0.621 0.000 0.903 40 L HN 0.105 nan 8.230 nan 0.000 0.435 41 E N -0.109 120.147 120.200 0.093 0.000 2.265 41 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 41 E C 1.894 178.555 176.600 0.102 0.000 0.996 41 E CA 0.573 57.027 56.400 0.089 0.000 0.832 41 E CB -0.208 29.550 29.700 0.097 0.000 0.756 41 E HN 0.467 nan 8.360 nan 0.000 0.491 42 K N -0.032 120.445 120.400 0.127 0.000 2.365 42 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 42 K C 0.219 176.686 176.600 -0.221 0.000 1.045 42 K CA 0.174 56.443 56.287 -0.030 0.000 0.962 42 K CB -0.095 32.382 32.500 -0.038 0.000 0.759 42 K HN 0.095 nan 8.250 nan 0.000 0.469 43 F N 1.782 121.740 119.950 0.013 0.000 2.334 43 F HA 0.127 4.654 4.527 0.000 0.000 0.365 43 F C 1.067 176.796 175.800 -0.119 0.000 1.124 43 F CA -0.633 57.335 58.000 -0.053 0.000 1.166 43 F CB 0.894 39.921 39.000 0.045 0.000 1.355 43 F HN -0.139 nan 8.300 nan 0.000 0.532 44 D N 1.220 121.605 120.400 -0.024 0.000 2.218 44 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 44 D C 2.221 178.451 176.300 -0.117 0.000 0.976 44 D CA 1.096 55.062 54.000 -0.056 0.000 0.853 44 D CB 0.004 40.760 40.800 -0.073 0.000 0.939 44 D HN 0.466 nan 8.370 nan 0.000 0.481 45 R N -0.862 119.466 120.500 -0.285 0.000 2.193 45 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 45 R C 0.838 176.816 176.300 -0.537 0.000 1.055 45 R CA 0.703 56.476 56.100 -0.545 0.000 0.995 45 R CB 0.143 29.880 30.300 -0.937 0.000 0.893 45 R HN 0.092 nan 8.270 nan 0.000 0.459 46 F N -0.410 119.566 119.950 0.043 0.000 2.767 46 F HA 0.189 4.716 4.527 -0.001 0.000 0.323 46 F C 1.255 176.910 175.800 -0.241 0.000 1.091 46 F CA -0.408 57.517 58.000 -0.125 0.000 1.192 46 F CB 0.274 39.040 39.000 -0.391 0.000 1.056 46 F HN -0.092 nan 8.300 nan 0.000 0.571 47 K N 1.037 121.470 120.400 0.054 0.000 2.519 47 K HA -0.175 4.145 4.320 -0.000 0.000 0.196 47 K C 1.454 178.027 176.600 -0.045 0.000 1.041 47 K CA 1.739 58.004 56.287 -0.036 0.000 0.954 47 K CB -0.776 31.733 32.500 0.015 0.000 0.774 47 K HN 0.436 nan 8.250 nan 0.000 0.480 48 H N 0.868 119.908 119.070 -0.052 0.000 2.535 48 H HA 0.131 4.687 4.556 -0.000 0.000 0.273 48 H C 0.463 175.765 175.328 -0.044 0.000 0.983 48 H CA -0.287 55.736 56.048 -0.042 0.000 1.238 48 H CB -0.519 29.224 29.762 -0.032 0.000 1.412 48 H HN 0.089 nan 8.280 nan 0.000 0.562 49 L N 2.344 123.158 121.223 -0.682 0.000 2.534 49 L HA 0.001 4.341 4.340 -0.000 0.000 0.271 49 L C 1.201 177.936 176.870 -0.224 0.000 1.178 49 L CA 0.229 54.800 54.840 -0.449 0.000 0.907 49 L CB 0.701 42.502 42.059 -0.429 0.000 1.164 49 L HN 0.168 nan 8.230 nan 0.000 0.482 50 K N 1.063 121.384 120.400 -0.132 0.000 2.284 50 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 50 K C 0.650 177.215 176.600 -0.059 0.000 1.048 50 K CA 0.603 56.844 56.287 -0.077 0.000 0.987 50 K CB 0.405 32.880 32.500 -0.041 0.000 0.800 50 K HN 0.801 nan 8.250 nan 0.000 0.486 51 T N -2.873 111.648 114.554 -0.056 0.000 2.838 51 T HA 0.187 4.537 4.350 -0.000 0.000 0.292 51 T C 0.748 175.432 174.700 -0.026 0.000 1.113 51 T CA -0.922 61.158 62.100 -0.033 0.000 1.008 51 T CB 2.205 71.059 68.868 -0.024 0.000 1.259 51 T HN 0.047 nan 8.240 nan 0.000 0.520 52 E N 0.238 120.432 120.200 -0.011 0.000 2.110 52 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 52 E C 2.212 178.808 176.600 -0.007 0.000 0.988 52 E CA 1.262 57.662 56.400 0.001 0.000 0.804 52 E CB -0.498 29.202 29.700 0.000 0.000 0.745 52 E HN 0.739 nan 8.360 nan 0.000 0.458 53 A N 1.262 124.075 122.820 -0.012 0.000 1.908 53 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 53 A C 1.944 179.519 177.584 -0.015 0.000 1.181 53 A CA 1.749 53.779 52.037 -0.012 0.000 0.627 53 A CB -0.522 18.472 19.000 -0.010 0.000 0.818 53 A HN 0.348 nan 8.150 nan 0.000 0.445 54 E N -0.740 119.445 120.200 -0.025 0.000 2.072 54 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 54 E C 2.112 178.683 176.600 -0.049 0.000 0.985 54 E CA 1.364 57.743 56.400 -0.034 0.000 0.801 54 E CB -0.282 29.385 29.700 -0.055 0.000 0.750 54 E HN 0.674 nan 8.360 nan 0.000 0.452 55 M N 0.659 120.226 119.600 -0.055 0.000 2.086 55 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 55 M C 2.354 178.634 176.300 -0.033 0.000 1.067 55 M CA 1.317 56.580 55.300 -0.061 0.000 1.116 55 M CB -0.143 32.458 32.600 0.002 0.000 1.348 55 M HN -0.130 nan 8.290 nan 0.000 0.407 56 K N 0.838 121.233 120.400 -0.009 0.000 2.097 56 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 56 K C 1.673 178.273 176.600 -0.001 0.000 1.049 56 K CA 1.695 57.982 56.287 -0.000 0.000 0.933 56 K CB -0.345 32.153 32.500 -0.003 0.000 0.717 56 K HN 0.283 nan 8.250 nan 0.000 0.442 57 A N -0.247 122.571 122.820 -0.004 0.000 2.167 57 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 57 A C 0.957 178.549 177.584 0.014 0.000 1.151 57 A CA 0.543 52.584 52.037 0.006 0.000 0.735 57 A CB -0.321 18.683 19.000 0.008 0.000 0.802 57 A HN 0.253 nan 8.150 nan 0.000 0.467 58 S N 0.169 115.869 115.700 0.001 0.000 2.430 58 S HA 0.177 4.646 4.470 -0.000 0.000 0.282 58 S C 1.029 175.644 174.600 0.026 0.000 1.186 58 S CA -0.097 58.112 58.200 0.016 0.000 1.060 58 S CB 0.549 63.730 63.200 -0.030 0.000 0.966 58 S HN 0.461 nan 8.310 nan 0.000 0.501 59 E N 4.046 124.281 120.200 0.057 0.000 2.106 59 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 59 E C 1.038 177.696 176.600 0.097 0.000 0.984 59 E CA 1.679 58.120 56.400 0.067 0.000 0.806 59 E CB -0.052 29.688 29.700 0.065 0.000 0.750 59 E HN 0.729 nan 8.360 nan 0.000 0.458 60 D N -0.319 120.165 120.400 0.141 0.000 2.117 60 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 60 D C 1.849 178.263 176.300 0.190 0.000 0.982 60 D CA 0.670 54.812 54.000 0.236 0.000 0.828 60 D CB -0.259 40.752 40.800 0.351 0.000 0.967 60 D HN 0.206 nan 8.370 nan 0.000 0.464 61 L N 1.245 122.405 121.223 -0.104 0.000 2.093 61 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 61 L C 2.024 178.844 176.870 -0.083 0.000 1.085 61 L CA 1.712 56.176 54.840 -0.626 0.000 0.755 61 L CB -0.407 41.157 42.059 -0.826 0.000 0.904 61 L HN -0.131 nan 8.230 nan 0.000 0.435 62 K N -0.307 120.118 120.400 0.042 0.000 2.026 62 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 62 K C 2.135 178.837 176.600 0.169 0.000 1.048 62 K CA 1.727 58.093 56.287 0.132 0.000 0.929 62 K CB -0.077 32.471 32.500 0.080 0.000 0.713 62 K HN 0.323 nan 8.250 nan 0.000 0.439 63 K N -0.609 119.889 120.400 0.165 0.000 2.097 63 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 63 K C 2.224 178.980 176.600 0.259 0.000 1.049 63 K CA 1.670 58.068 56.287 0.186 0.000 0.933 63 K CB -0.297 32.313 32.500 0.183 0.000 0.717 63 K HN 0.275 nan 8.250 nan 0.000 0.442 64 H N 0.098 119.311 119.070 0.237 0.000 2.423 64 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 64 H C 1.953 177.549 175.328 0.446 0.000 1.075 64 H CA 1.584 57.836 56.048 0.339 0.000 1.342 64 H CB -0.384 29.590 29.762 0.354 0.000 1.395 64 H HN 0.261 nan 8.280 nan 0.000 0.530 65 G N -0.431 108.646 108.800 0.462 0.000 2.422 65 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 65 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 65 G C 1.824 176.716 174.900 -0.013 0.000 1.146 65 G CA 1.040 46.239 45.100 0.165 0.000 0.769 65 G HN 0.368 nan 8.290 nan 0.000 0.547 66 V N 0.943 120.890 119.914 0.056 0.000 2.343 66 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 66 V C 3.146 179.259 176.094 0.032 0.000 1.051 66 V CA 2.327 64.646 62.300 0.032 0.000 1.036 66 V CB -0.892 30.966 31.823 0.059 0.000 0.654 66 V HN 0.377 nan 8.190 nan 0.000 0.451 67 T N 0.060 114.639 114.554 0.042 0.000 2.708 67 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 67 T C 1.951 176.650 174.700 -0.001 0.000 1.037 67 T CA 1.756 63.880 62.100 0.039 0.000 1.146 67 T CB -0.249 68.665 68.868 0.078 0.000 0.865 67 T HN 0.274 nan 8.240 nan 0.000 0.435 68 V N 1.597 121.463 119.914 -0.081 0.000 2.261 68 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 68 V C 2.519 178.596 176.094 -0.030 0.000 1.047 68 V CA 1.548 63.817 62.300 -0.052 0.000 1.015 68 V CB -0.697 31.078 31.823 -0.080 0.000 0.642 68 V HN 0.438 nan 8.190 nan 0.000 0.446 69 L N -0.349 120.858 121.223 -0.027 0.000 2.141 69 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 69 L C 2.561 179.543 176.870 0.188 0.000 1.094 69 L CA 1.692 56.595 54.840 0.105 0.000 0.763 69 L CB -0.984 41.106 42.059 0.053 0.000 0.908 69 L HN 0.384 nan 8.230 nan 0.000 0.437 70 T N -0.057 114.557 114.554 0.100 0.000 2.857 70 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 70 T C 2.065 176.798 174.700 0.054 0.000 1.048 70 T CA 1.187 63.349 62.100 0.103 0.000 1.139 70 T CB -0.108 68.803 68.868 0.072 0.000 0.874 70 T HN 0.427 nan 8.240 nan 0.000 0.455 71 A N 1.381 124.217 122.820 0.026 0.000 1.902 71 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 71 A C 2.222 179.751 177.584 -0.092 0.000 1.181 71 A CA 1.179 53.212 52.037 -0.006 0.000 0.623 71 A CB -0.766 18.247 19.000 0.021 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.169 121.304 121.223 -0.147 0.000 2.056 72 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 72 L C 2.360 178.961 176.870 -0.449 0.000 1.078 72 L CA 2.271 56.902 54.840 -0.348 0.000 0.749 72 L CB -1.107 40.728 42.059 -0.373 0.000 0.901 72 L HN 0.290 nan 8.230 nan 0.000 0.433 73 G N -0.982 107.625 108.800 -0.320 0.000 2.418 73 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 73 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 73 G C 1.605 176.351 174.900 -0.257 0.000 1.158 73 G CA 0.808 45.651 45.100 -0.429 0.000 0.771 73 G HN 0.633 nan 8.290 nan 0.000 0.545 74 A N 0.560 123.307 122.820 -0.121 0.000 1.933 74 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 74 A C 2.393 179.916 177.584 -0.102 0.000 1.175 74 A CA 1.232 53.222 52.037 -0.078 0.000 0.628 74 A CB -0.309 18.674 19.000 -0.028 0.000 0.814 74 A HN 0.391 nan 8.150 nan 0.000 0.444 75 I N -0.419 120.071 120.570 -0.134 0.000 2.202 75 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 75 I C 2.334 178.393 176.117 -0.097 0.000 1.091 75 I CA 1.042 62.292 61.300 -0.083 0.000 1.368 75 I CB -0.281 37.634 38.000 -0.142 0.000 1.058 75 I HN 0.287 nan 8.210 nan 0.000 0.410 76 L N 0.409 121.498 121.223 -0.224 0.000 2.083 76 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 76 L C 2.374 179.094 176.870 -0.249 0.000 1.083 76 L CA 1.484 56.211 54.840 -0.188 0.000 0.752 76 L CB -0.596 41.240 42.059 -0.371 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 K N -0.297 119.969 120.400 -0.224 0.000 2.362 77 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 77 K C 1.838 178.297 176.600 -0.236 0.000 1.046 77 K CA 0.577 56.752 56.287 -0.187 0.000 0.952 77 K CB 0.049 32.484 32.500 -0.108 0.000 0.753 77 K HN 0.086 nan 8.250 nan 0.000 0.466 78 K N 1.016 121.276 120.400 -0.233 0.000 2.432 78 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 78 K C -0.017 176.351 176.600 -0.387 0.000 1.038 78 K CA 0.395 56.559 56.287 -0.205 0.000 0.986 78 K CB 0.139 32.596 32.500 -0.072 0.000 0.782 78 K HN 0.096 nan 8.250 nan 0.000 0.485 79 K N 0.000 119.904 120.400 -0.827 0.000 3.156 79 K HA -0.264 4.055 4.320 -0.000 0.000 0.266 79 K C 0.671 176.643 176.600 -1.047 0.000 0.966 79 K CA 0.345 55.529 56.287 -1.838 0.000 0.719 79 K CB -1.841 29.721 32.500 -1.563 0.000 1.333 79 K HN 0.512 nan 8.250 nan 0.000 0.468 80 G N -0.115 108.335 108.800 -0.583 0.000 2.254 80 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.225 80 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.225 80 G C -0.009 174.405 174.900 -0.811 0.000 1.003 80 G CA 0.138 44.947 45.100 -0.485 0.000 0.622 80 G HN 0.567 nan 8.290 nan 0.000 0.507 81 H N 1.834 120.654 119.070 -0.417 0.000 2.638 81 H HA 0.217 4.774 4.556 0.001 0.000 0.232 81 H C 1.152 176.370 175.328 -0.184 0.000 1.756 81 H CA 0.737 56.620 56.048 -0.275 0.000 1.234 81 H CB -0.735 28.916 29.762 -0.185 0.000 1.616 81 H HN 0.841 nan 8.280 nan 0.000 0.510 82 H N -0.763 118.317 119.070 0.016 0.000 2.487 82 H HA 0.153 4.709 4.556 -0.001 0.000 0.290 82 H C 0.353 175.698 175.328 0.027 0.000 1.081 82 H CA -0.254 55.804 56.048 0.017 0.000 1.116 82 H CB 0.503 30.277 29.762 0.020 0.000 1.560 82 H HN 0.167 nan 8.280 nan 0.000 0.548 83 E N 2.295 122.613 120.200 0.197 0.000 2.070 83 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 83 E C 2.473 179.138 176.600 0.108 0.000 1.004 83 E CA 1.833 58.321 56.400 0.148 0.000 0.805 83 E CB -0.220 29.528 29.700 0.081 0.000 0.744 83 E HN 0.623 nan 8.360 nan 0.000 0.451 84 A N 0.791 123.664 122.820 0.087 0.000 1.902 84 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 84 A C 1.965 179.590 177.584 0.068 0.000 1.181 84 A CA 1.741 53.817 52.037 0.065 0.000 0.623 84 A CB -0.468 18.561 19.000 0.048 0.000 0.818 84 A HN 0.145 nan 8.150 nan 0.000 0.443 85 E N 0.116 120.365 120.200 0.081 0.000 2.150 85 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 85 E C 1.849 178.487 176.600 0.064 0.000 0.985 85 E CA 0.709 57.150 56.400 0.069 0.000 0.814 85 E CB -0.259 29.481 29.700 0.067 0.000 0.752 85 E HN 0.614 nan 8.360 nan 0.000 0.466 86 L N 0.453 121.712 121.223 0.061 0.000 2.217 86 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 86 L C 2.032 178.923 176.870 0.035 0.000 1.107 86 L CA 0.864 55.717 54.840 0.021 0.000 0.783 86 L CB -0.325 41.714 42.059 -0.034 0.000 0.919 86 L HN 0.108 nan 8.230 nan 0.000 0.442 87 K N 0.486 120.917 120.400 0.052 0.000 2.001 87 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 87 K C -0.301 176.341 176.600 0.070 0.000 1.050 87 K CA 1.831 58.152 56.287 0.056 0.000 0.934 87 K CB -1.211 31.320 32.500 0.052 0.000 0.718 87 K HN 0.302 nan 8.250 nan 0.000 0.443 88 P HA -0.159 nan 4.420 nan 0.000 0.219 88 P C 1.510 178.890 177.300 0.134 0.000 1.150 88 P CA 1.047 64.203 63.100 0.093 0.000 0.814 88 P CB 0.085 31.839 31.700 0.090 0.000 0.787 89 L N 0.449 121.747 121.223 0.125 0.000 2.027 89 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 89 L C 2.602 179.579 176.870 0.179 0.000 1.074 89 L CA 2.081 57.004 54.840 0.139 0.000 0.745 89 L CB -1.554 40.535 42.059 0.050 0.000 0.898 89 L HN -0.094 nan 8.230 nan 0.000 0.433 90 A N -1.188 121.708 122.820 0.126 0.000 1.902 90 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 90 A C 2.311 180.053 177.584 0.263 0.000 1.181 90 A CA 1.812 53.979 52.037 0.216 0.000 0.623 90 A CB -0.700 18.368 19.000 0.114 0.000 0.818 90 A HN 0.652 nan 8.150 nan 0.000 0.443 91 Q N 0.339 120.231 119.800 0.153 0.000 2.050 91 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 91 Q C 2.296 178.308 176.000 0.020 0.000 0.980 91 Q CA 2.419 58.268 55.803 0.077 0.000 0.840 91 Q CB -0.207 28.560 28.738 0.048 0.000 0.898 91 Q HN 0.783 nan 8.270 nan 0.000 0.424 92 S N -0.769 114.973 115.700 0.069 0.000 2.368 92 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 92 S C 1.537 175.993 174.600 -0.240 0.000 1.029 92 S CA 1.276 59.411 58.200 -0.108 0.000 0.988 92 S CB -0.557 62.657 63.200 0.023 0.000 0.838 92 S HN 0.519 nan 8.310 nan 0.000 0.462 93 H N 1.665 120.753 119.070 0.030 0.000 2.462 93 H HA 0.436 4.991 4.556 -0.001 0.000 0.292 93 H C 2.335 177.564 175.328 -0.166 0.000 1.049 93 H CA 0.947 57.075 56.048 0.132 0.000 1.334 93 H CB -0.453 29.523 29.762 0.358 0.000 1.404 93 H HN 0.591 nan 8.280 nan 0.000 0.544 94 A N -0.392 122.309 122.820 -0.199 0.000 1.878 94 A HA -0.059 4.261 4.320 -0.000 0.000 0.213 94 A C 2.241 179.321 177.584 -0.840 0.000 1.192 94 A CA 1.611 53.145 52.037 -0.838 0.000 0.619 94 A CB -0.463 18.272 19.000 -0.442 0.000 0.837 94 A HN 0.384 nan 8.150 nan 0.000 0.446 95 T N -0.830 113.463 114.554 -0.436 0.000 2.901 95 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 95 T C 1.984 176.485 174.700 -0.331 0.000 1.035 95 T CA 1.389 63.284 62.100 -0.342 0.000 1.142 95 T CB 0.020 68.767 68.868 -0.202 0.000 0.869 95 T HN 0.469 nan 8.240 nan 0.000 0.442 96 K N -0.088 120.080 120.400 -0.386 0.000 2.108 96 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 96 K C 2.266 178.654 176.600 -0.352 0.000 1.036 96 K CA 0.508 56.558 56.287 -0.395 0.000 0.965 96 K CB 0.054 32.242 32.500 -0.519 0.000 0.804 96 K HN 0.272 nan 8.250 nan 0.000 0.454 97 H N 1.092 120.011 119.070 -0.251 0.000 2.470 97 H HA 0.104 4.660 4.556 -0.001 0.000 0.289 97 H C -0.024 175.153 175.328 -0.251 0.000 1.033 97 H CA 0.742 56.626 56.048 -0.273 0.000 1.331 97 H CB 0.012 29.537 29.762 -0.394 0.000 1.414 97 H HN 0.153 nan 8.280 nan 0.000 0.545 98 K N 0.685 120.924 120.400 -0.269 0.000 3.939 98 K HA -0.119 4.201 4.320 -0.000 0.000 0.281 98 K C -0.983 175.557 176.600 -0.100 0.000 0.981 98 K CA 0.075 56.128 56.287 -0.390 0.000 0.833 98 K CB -1.151 31.189 32.500 -0.267 0.000 1.501 98 K HN 0.150 nan 8.250 nan 0.000 0.445 99 I N 1.464 122.047 120.570 0.023 0.000 2.307 99 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 99 I C -1.883 174.421 176.117 0.312 0.000 1.021 99 I CA -2.822 58.606 61.300 0.212 0.000 1.224 99 I CB 0.477 38.717 38.000 0.400 0.000 1.376 99 I HN 0.005 nan 8.210 nan 0.000 0.470 100 P HA 0.188 nan 4.420 nan 0.000 0.272 100 P C 1.344 178.697 177.300 0.089 0.000 1.230 100 P CA -0.377 62.713 63.100 -0.016 0.000 0.788 100 P CB 1.134 32.624 31.700 -0.350 0.000 0.949 101 I N 1.449 122.067 120.570 0.080 0.000 2.335 101 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 101 I C 2.039 178.115 176.117 -0.068 0.000 1.129 101 I CA 1.770 63.078 61.300 0.014 0.000 1.402 101 I CB -1.029 36.945 38.000 -0.044 0.000 1.069 101 I HN 0.561 nan 8.210 nan 0.000 0.424 102 K N 0.245 120.557 120.400 -0.147 0.000 2.103 102 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 102 K C 2.224 178.503 176.600 -0.535 0.000 1.048 102 K CA 1.559 57.645 56.287 -0.335 0.000 0.930 102 K CB -0.115 32.213 32.500 -0.287 0.000 0.716 102 K HN 0.137 nan 8.250 nan 0.000 0.444 103 Y N 0.916 120.986 120.300 -0.383 0.000 2.314 103 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 103 Y C 1.953 177.860 175.900 0.010 0.000 1.129 103 Y CA 0.501 58.505 58.100 -0.160 0.000 1.201 103 Y CB -0.349 38.197 38.460 0.142 0.000 0.999 103 Y HN 0.028 nan 8.280 nan 0.000 0.541 104 L N -0.503 120.833 121.223 0.189 0.000 2.141 104 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 104 L C 2.084 179.035 176.870 0.135 0.000 1.094 104 L CA 1.246 56.208 54.840 0.203 0.000 0.763 104 L CB -0.419 41.732 42.059 0.152 0.000 0.908 104 L HN 0.207 nan 8.230 nan 0.000 0.437 105 E N -0.260 119.941 120.200 0.001 0.000 2.106 105 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 105 E C 2.144 178.815 176.600 0.119 0.000 0.984 105 E CA 1.014 57.418 56.400 0.005 0.000 0.806 105 E CB -0.030 29.607 29.700 -0.105 0.000 0.750 105 E HN 0.299 nan 8.360 nan 0.000 0.458 106 F N 0.782 120.735 119.950 0.004 0.000 2.102 106 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 106 F C 2.290 178.116 175.800 0.043 0.000 1.105 106 F CA 0.608 58.539 58.000 -0.115 0.000 1.239 106 F CB -0.774 38.021 39.000 -0.342 0.000 0.991 106 F HN 0.025 nan 8.300 nan 0.000 0.474 107 I N -0.926 119.818 120.570 0.291 0.000 2.394 107 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 107 I C 2.231 178.434 176.117 0.144 0.000 1.136 107 I CA 0.921 62.341 61.300 0.200 0.000 1.425 107 I CB -0.193 37.937 38.000 0.216 0.000 1.079 107 I HN -0.003 nan 8.210 nan 0.000 0.425 108 S N 0.284 116.081 115.700 0.162 0.000 2.382 108 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 108 S C 1.831 176.521 174.600 0.148 0.000 1.027 108 S CA 1.578 59.861 58.200 0.137 0.000 0.991 108 S CB -0.264 63.023 63.200 0.144 0.000 0.823 108 S HN 0.544 nan 8.310 nan 0.000 0.469 109 E N 1.206 121.512 120.200 0.177 0.000 2.077 109 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 109 E C 2.104 178.807 176.600 0.171 0.000 0.989 109 E CA 0.983 57.497 56.400 0.189 0.000 0.800 109 E CB -0.220 29.622 29.700 0.236 0.000 0.746 109 E HN 0.477 nan 8.360 nan 0.000 0.452 110 A N 1.054 123.957 122.820 0.137 0.000 1.898 110 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 110 A C 2.150 179.775 177.584 0.069 0.000 1.181 110 A CA 1.155 53.237 52.037 0.076 0.000 0.620 110 A CB -0.560 18.451 19.000 0.019 0.000 0.819 110 A HN 0.318 nan 8.150 nan 0.000 0.442 111 I N -0.325 120.278 120.570 0.055 0.000 2.163 111 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 111 I C 2.308 178.450 176.117 0.041 0.000 1.085 111 I CA 1.465 62.786 61.300 0.036 0.000 1.347 111 I CB -0.317 37.723 38.000 0.067 0.000 1.044 111 I HN 0.301 nan 8.210 nan 0.000 0.408 112 I N -0.325 120.316 120.570 0.118 0.000 2.286 112 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 112 I C 2.698 178.912 176.117 0.162 0.000 1.115 112 I CA 1.282 62.690 61.300 0.179 0.000 1.392 112 I CB -0.642 37.529 38.000 0.286 0.000 1.065 112 I HN 0.367 nan 8.210 nan 0.000 0.418 113 H N 0.751 119.865 119.070 0.073 0.000 2.321 113 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 113 H C 2.303 177.656 175.328 0.042 0.000 1.087 113 H CA 1.964 58.055 56.048 0.071 0.000 1.319 113 H CB 0.182 29.968 29.762 0.040 0.000 1.379 113 H HN 0.119 nan 8.280 nan 0.000 0.501 114 V N 1.378 121.350 119.914 0.097 0.000 2.358 114 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 114 V C 2.989 179.005 176.094 -0.129 0.000 1.047 114 V CA 1.358 63.647 62.300 -0.018 0.000 1.035 114 V CB -0.552 31.249 31.823 -0.037 0.000 0.658 114 V HN 0.318 nan 8.190 nan 0.000 0.452 115 L N -0.532 120.556 121.223 -0.225 0.000 2.093 115 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 115 L C 2.626 179.266 176.870 -0.384 0.000 1.085 115 L CA 1.918 56.493 54.840 -0.442 0.000 0.755 115 L CB -0.946 40.456 42.059 -1.095 0.000 0.904 115 L HN 0.488 nan 8.230 nan 0.000 0.435 116 H N -0.606 118.296 119.070 -0.279 0.000 2.353 116 H HA -0.181 4.376 4.556 0.001 0.000 0.300 116 H C 2.432 177.720 175.328 -0.067 0.000 1.090 116 H CA 1.853 57.944 56.048 0.071 0.000 1.327 116 H CB 0.386 30.207 29.762 0.099 0.000 1.383 116 H HN 0.250 nan 8.280 nan 0.000 0.508 117 S N -0.035 115.555 115.700 -0.184 0.000 2.357 117 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 117 S C 2.241 176.679 174.600 -0.270 0.000 1.031 117 S CA 0.834 58.892 58.200 -0.236 0.000 0.982 117 S CB 0.014 63.111 63.200 -0.172 0.000 0.853 117 S HN 0.488 nan 8.310 nan 0.000 0.458 118 R N -0.597 119.704 120.500 -0.331 0.000 2.161 118 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 118 R C 0.347 176.220 176.300 -0.712 0.000 1.055 118 R CA 0.793 56.570 56.100 -0.539 0.000 0.996 118 R CB -0.027 29.852 30.300 -0.702 0.000 0.901 118 R HN 0.463 nan 8.270 nan 0.000 0.456 119 H N 0.178 119.175 119.070 -0.123 0.000 2.429 119 H HA 0.181 4.737 4.556 -0.000 0.000 0.237 119 H C -1.870 173.445 175.328 -0.021 0.000 1.378 119 H CA -1.947 54.056 56.048 -0.076 0.000 1.170 119 H CB 0.920 30.631 29.762 -0.085 0.000 1.671 119 H HN 0.096 nan 8.280 nan 0.000 0.541 120 P HA -0.090 nan 4.420 nan 0.000 0.222 120 P C 1.656 178.979 177.300 0.038 0.000 1.147 120 P CA 0.911 64.004 63.100 -0.011 0.000 0.790 120 P CB 0.076 31.719 31.700 -0.094 0.000 0.780 121 G N -0.283 108.544 108.800 0.045 0.000 2.534 121 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 121 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 121 G C 1.315 176.235 174.900 0.034 0.000 1.128 121 G CA 0.272 45.394 45.100 0.037 0.000 0.784 121 G HN 0.284 nan 8.290 nan 0.000 0.542 122 N N -1.065 117.670 118.700 0.059 0.000 2.184 122 N HA 0.138 4.878 4.740 -0.000 0.000 0.234 122 N C -0.980 174.648 175.510 0.197 0.000 1.282 122 N CA -0.268 52.795 53.050 0.022 0.000 0.877 122 N CB 0.964 39.329 38.487 -0.203 0.000 1.184 122 N HN 0.179 nan 8.380 nan 0.000 0.510 123 F N 1.348 121.304 119.950 0.010 0.000 2.576 123 F HA 0.427 4.954 4.527 -0.001 0.000 0.365 123 F C 0.922 176.755 175.800 0.055 0.000 1.506 123 F CA -0.796 57.230 58.000 0.044 0.000 1.113 123 F CB 0.206 39.252 39.000 0.077 0.000 1.293 123 F HN -0.160 nan 8.300 nan 0.000 0.540 124 G N 0.354 109.135 108.800 -0.032 0.000 2.553 124 G HA2 0.358 4.318 3.960 -0.000 0.000 0.278 124 G HA3 0.358 4.318 3.960 -0.000 0.000 0.278 124 G C 1.137 175.947 174.900 -0.150 0.000 1.349 124 G CA 0.034 45.106 45.100 -0.047 0.000 1.037 124 G HN 0.462 nan 8.290 nan 0.000 0.508 125 A N -0.621 122.144 122.820 -0.091 0.000 1.883 125 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 125 A C 2.025 179.518 177.584 -0.152 0.000 1.186 125 A CA 2.330 54.300 52.037 -0.112 0.000 0.624 125 A CB -0.559 18.406 19.000 -0.059 0.000 0.822 125 A HN 0.544 nan 8.150 nan 0.000 0.444 126 D N -0.089 120.240 120.400 -0.118 0.000 2.117 126 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 126 D C 2.264 178.471 176.300 -0.156 0.000 0.987 126 D CA 1.523 55.456 54.000 -0.110 0.000 0.829 126 D CB -0.468 40.293 40.800 -0.066 0.000 0.961 126 D HN 0.433 nan 8.370 nan 0.000 0.460 127 A N 0.849 123.552 122.820 -0.195 0.000 1.902 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 127 A C 2.155 179.449 177.584 -0.483 0.000 1.181 127 A CA 1.784 53.681 52.037 -0.234 0.000 0.623 127 A CB -0.710 18.193 19.000 -0.161 0.000 0.818 127 A HN 0.247 nan 8.150 nan 0.000 0.443 128 Q N -0.590 118.717 119.800 -0.821 0.000 2.124 128 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 128 Q C 2.010 177.824 176.000 -0.310 0.000 0.977 128 Q CA 1.575 56.830 55.803 -0.914 0.000 0.850 128 Q CB -0.520 27.773 28.738 -0.741 0.000 0.901 128 Q HN 0.568 nan 8.270 nan 0.000 0.429 129 G N 0.278 108.941 108.800 -0.229 0.000 2.418 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 129 G C 1.443 176.268 174.900 -0.125 0.000 1.158 129 G CA 0.835 45.855 45.100 -0.135 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.247 122.981 122.820 -0.143 0.000 1.902 130 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 130 A C 2.314 179.822 177.584 -0.126 0.000 1.181 130 A CA 2.237 54.181 52.037 -0.156 0.000 0.623 130 A CB -0.365 18.556 19.000 -0.133 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.627 120.210 119.600 -0.027 0.000 2.117 131 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 131 M C 1.694 178.026 176.300 0.053 0.000 1.065 131 M CA 2.260 57.613 55.300 0.089 0.000 1.114 131 M CB -0.845 31.965 32.600 0.350 0.000 1.361 131 M HN 0.503 nan 8.290 nan 0.000 0.408 132 N N 0.015 118.736 118.700 0.035 0.000 2.120 132 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 132 N C 1.727 177.232 175.510 -0.008 0.000 1.024 132 N CA 1.840 54.910 53.050 0.033 0.000 0.852 132 N CB -0.233 38.265 38.487 0.017 0.000 1.003 132 N HN 0.494 nan 8.380 nan 0.000 0.424 133 K N -0.432 119.927 120.400 -0.068 0.000 2.057 133 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 133 K C 1.872 178.404 176.600 -0.114 0.000 1.049 133 K CA 1.245 57.468 56.287 -0.106 0.000 0.931 133 K CB -0.278 32.117 32.500 -0.176 0.000 0.714 133 K HN 0.279 nan 8.250 nan 0.000 0.440 134 A N 1.058 123.783 122.820 -0.159 0.000 1.902 134 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 134 A C 2.065 179.693 177.584 0.074 0.000 1.181 134 A CA 1.257 53.232 52.037 -0.104 0.000 0.623 134 A CB -0.567 18.368 19.000 -0.108 0.000 0.818 134 A HN 0.295 nan 8.150 nan 0.000 0.443 135 L N -0.842 120.419 121.223 0.063 0.000 2.141 135 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 135 L C 2.536 179.509 176.870 0.173 0.000 1.094 135 L CA 1.314 56.233 54.840 0.133 0.000 0.763 135 L CB -0.590 41.530 42.059 0.101 0.000 0.908 135 L HN 0.475 nan 8.230 nan 0.000 0.437 136 E N 0.114 120.366 120.200 0.087 0.000 2.106 136 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 136 E C 2.113 178.743 176.600 0.050 0.000 0.984 136 E CA 0.951 57.382 56.400 0.052 0.000 0.806 136 E CB -0.089 29.621 29.700 0.016 0.000 0.750 136 E HN 0.257 nan 8.360 nan 0.000 0.458 137 L N 0.755 122.027 121.223 0.082 0.000 2.046 137 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 137 L C 2.134 179.090 176.870 0.144 0.000 1.077 137 L CA 1.526 56.438 54.840 0.119 0.000 0.747 137 L CB -0.591 41.577 42.059 0.181 0.000 0.896 137 L HN 0.076 nan 8.230 nan 0.000 0.432 138 F N 0.670 120.630 119.950 0.015 0.000 2.069 138 F HA -0.231 4.297 4.527 0.001 0.000 0.298 138 F C 2.515 178.234 175.800 -0.134 0.000 1.113 138 F CA 1.928 59.860 58.000 -0.113 0.000 1.214 138 F CB -0.399 38.530 39.000 -0.118 0.000 0.978 138 F HN 0.026 nan 8.300 nan 0.000 0.474 139 R N 0.350 120.678 120.500 -0.287 0.000 2.092 139 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 139 R C 2.376 178.485 176.300 -0.319 0.000 1.119 139 R CA 1.493 57.351 56.100 -0.404 0.000 0.970 139 R CB -0.505 29.711 30.300 -0.141 0.000 0.864 139 R HN 0.363 nan 8.270 nan 0.000 0.440 140 K N 1.105 121.401 120.400 -0.174 0.000 2.026 140 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 140 K C 1.163 177.674 176.600 -0.148 0.000 1.048 140 K CA 1.943 58.156 56.287 -0.124 0.000 0.929 140 K CB 0.043 32.512 32.500 -0.051 0.000 0.713 140 K HN -0.027 nan 8.250 nan 0.000 0.439 141 D N 0.807 121.121 120.400 -0.143 0.000 2.178 141 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 141 D C 1.916 178.067 176.300 -0.249 0.000 0.974 141 D CA 0.681 54.610 54.000 -0.117 0.000 0.841 141 D CB 0.026 40.849 40.800 0.038 0.000 0.953 141 D HN 0.211 nan 8.370 nan 0.000 0.478 142 I N 1.090 121.377 120.570 -0.472 0.000 2.252 142 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 142 I C 2.397 178.142 176.117 -0.620 0.000 1.102 142 I CA 0.626 61.544 61.300 -0.637 0.000 1.385 142 I CB -1.083 36.332 38.000 -0.976 0.000 1.064 142 I HN -0.111 nan 8.210 nan 0.000 0.414 143 A N 0.976 123.508 122.820 -0.480 0.000 1.908 143 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 143 A C 2.569 180.092 177.584 -0.102 0.000 1.181 143 A CA 2.144 54.016 52.037 -0.275 0.000 0.627 143 A CB -0.787 18.108 19.000 -0.174 0.000 0.818 143 A HN 0.424 nan 8.150 nan 0.000 0.445 144 A N -0.476 122.282 122.820 -0.103 0.000 1.902 144 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 144 A C 2.084 179.669 177.584 0.002 0.000 1.181 144 A CA 2.353 54.368 52.037 -0.037 0.000 0.623 144 A CB -0.381 18.596 19.000 -0.037 0.000 0.818 144 A HN 0.433 nan 8.150 nan 0.000 0.443 145 K N -1.208 119.180 120.400 -0.019 0.000 2.097 145 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 145 K C 1.724 178.428 176.600 0.174 0.000 1.050 145 K CA 1.249 57.563 56.287 0.046 0.000 0.938 145 K CB -0.579 31.926 32.500 0.009 0.000 0.718 145 K HN 0.447 nan 8.250 nan 0.000 0.442 146 Y N 1.272 121.584 120.300 0.018 0.000 2.165 146 Y HA -0.206 4.342 4.550 -0.002 0.000 0.286 146 Y C 2.213 178.145 175.900 0.052 0.000 1.155 146 Y CA 1.430 59.578 58.100 0.080 0.000 1.164 146 Y CB -0.687 37.819 38.460 0.076 0.000 0.978 146 Y HN 0.157 nan 8.280 nan 0.000 0.513 147 K N 0.493 121.000 120.400 0.178 0.000 2.032 147 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 147 K C 1.848 178.488 176.600 0.067 0.000 1.048 147 K CA 1.947 58.282 56.287 0.081 0.000 0.927 147 K CB -0.117 32.408 32.500 0.041 0.000 0.712 147 K HN 0.353 nan 8.250 nan 0.000 0.441 148 E N 0.276 120.518 120.200 0.070 0.000 2.150 148 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 148 E C 1.791 178.425 176.600 0.057 0.000 0.985 148 E CA 0.931 57.363 56.400 0.052 0.000 0.814 148 E CB 0.039 29.767 29.700 0.046 0.000 0.752 148 E HN 0.318 nan 8.360 nan 0.000 0.466 149 L N -0.701 120.573 121.223 0.084 0.000 2.554 149 L HA 0.132 4.472 4.340 -0.000 0.000 0.226 149 L C 1.386 178.289 176.870 0.055 0.000 1.137 149 L CA 0.428 55.309 54.840 0.069 0.000 0.863 149 L CB 0.136 42.250 42.059 0.091 0.000 0.985 149 L HN 0.301 nan 8.230 nan 0.000 0.451 150 G N -0.889 107.950 108.800 0.065 0.000 2.141 150 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.231 150 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.231 150 G C -0.142 174.807 174.900 0.082 0.000 0.984 150 G CA -0.304 44.826 45.100 0.050 0.000 0.660 150 G HN 0.227 nan 8.290 nan 0.000 0.525 151 Y N 1.056 121.304 120.300 -0.086 0.000 2.328 151 Y HA 0.581 5.133 4.550 0.003 0.000 0.337 151 Y C 1.298 177.128 175.900 -0.116 0.000 1.008 151 Y CA -0.369 57.632 58.100 -0.166 0.000 1.129 151 Y CB 1.455 39.697 38.460 -0.362 0.000 1.185 151 Y HN 0.173 nan 8.280 nan 0.000 0.476 152 Q N 4.552 124.048 119.800 -0.507 0.000 2.124 152 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 152 Q C 0.878 176.506 176.000 -0.621 0.000 0.977 152 Q CA 1.205 56.736 55.803 -0.454 0.000 0.850 152 Q CB -0.258 28.285 28.738 -0.324 0.000 0.901 152 Q HN 1.146 nan 8.270 nan 0.000 0.429 153 G N 0.000 107.955 108.800 -1.409 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.605 45.100 -0.825 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925