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 1do3_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 -0.039 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 3.548 124.722 121.223 -0.083 0.000 2.417 2 L HA 0.639 4.978 4.340 -0.001 0.000 0.268 2 L C 1.038 177.836 176.870 -0.120 0.000 1.158 2 L CA 0.726 55.385 54.840 -0.302 0.000 0.819 2 L CB 1.518 42.971 42.059 -1.010 0.000 1.112 2 L HN 0.944 nan 8.230 nan 0.000 0.458 3 S N 0.286 115.906 115.700 -0.132 0.000 2.645 3 S HA 0.196 4.666 4.470 -0.001 0.000 0.266 3 S C 0.918 175.574 174.600 0.094 0.000 1.258 3 S CA -0.338 57.864 58.200 0.004 0.000 0.990 3 S CB 1.054 64.242 63.200 -0.020 0.000 0.967 3 S HN 0.625 nan 8.310 nan 0.000 0.556 4 E N 1.588 121.887 120.200 0.166 0.000 2.110 4 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 4 E C 1.993 178.690 176.600 0.161 0.000 0.988 4 E CA 1.891 58.427 56.400 0.227 0.000 0.804 4 E CB -1.167 28.617 29.700 0.141 0.000 0.745 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.289 109.135 108.800 0.075 0.000 2.440 5 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 5 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 5 G C 1.442 176.357 174.900 0.025 0.000 1.154 5 G CA 0.907 46.032 45.100 0.043 0.000 0.767 5 G HN 0.386 nan 8.290 nan 0.000 0.552 6 E N -0.428 119.745 120.200 -0.045 0.000 2.072 6 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 6 E C 2.208 178.745 176.600 -0.105 0.000 0.985 6 E CA 0.753 57.070 56.400 -0.139 0.000 0.801 6 E CB -0.222 29.306 29.700 -0.287 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.452 7 W N 1.271 122.584 121.300 0.022 0.000 2.363 7 W HA -0.181 4.479 4.660 -0.001 0.000 0.296 7 W C 2.531 179.075 176.519 0.043 0.000 1.212 7 W CA 0.259 57.620 57.345 0.026 0.000 1.260 7 W CB 0.092 29.563 29.460 0.018 0.000 1.131 7 W HN 0.067 nan 8.180 nan 0.000 0.530 8 Q N 0.170 120.125 119.800 0.259 0.000 2.167 8 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 8 Q C 2.205 178.316 176.000 0.184 0.000 0.970 8 Q CA 1.207 57.117 55.803 0.180 0.000 0.855 8 Q CB -0.865 27.936 28.738 0.105 0.000 0.911 8 Q HN 0.458 nan 8.270 nan 0.000 0.438 9 L N -0.363 120.950 121.223 0.150 0.000 2.093 9 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 9 L C 2.366 179.362 176.870 0.211 0.000 1.085 9 L CA 0.645 55.581 54.840 0.161 0.000 0.755 9 L CB -0.441 41.662 42.059 0.073 0.000 0.904 9 L HN 0.020 nan 8.230 nan 0.000 0.435 10 V N 0.157 120.190 119.914 0.200 0.000 2.307 10 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 10 V C 2.324 178.593 176.094 0.293 0.000 1.045 10 V CA 1.602 64.048 62.300 0.244 0.000 1.024 10 V CB -0.339 31.626 31.823 0.236 0.000 0.651 10 V HN 0.347 nan 8.190 nan 0.000 0.449 11 L N -0.704 120.690 121.223 0.285 0.000 2.201 11 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 11 L C 2.573 179.617 176.870 0.290 0.000 1.105 11 L CA 1.320 56.323 54.840 0.271 0.000 0.775 11 L CB -0.768 41.414 42.059 0.205 0.000 0.913 11 L HN 0.424 nan 8.230 nan 0.000 0.440 12 H N -0.356 118.800 119.070 0.143 0.000 2.357 12 H HA -0.118 4.437 4.556 -0.001 0.000 0.301 12 H C 2.081 177.446 175.328 0.061 0.000 1.082 12 H CA 1.662 57.764 56.048 0.091 0.000 1.342 12 H CB -0.031 29.779 29.762 0.079 0.000 1.389 12 H HN 0.055 nan 8.280 nan 0.000 0.511 13 V N 0.071 120.017 119.914 0.053 0.000 2.591 13 V HA -0.126 3.994 4.120 -0.001 0.000 0.249 13 V C 2.158 178.171 176.094 -0.134 0.000 1.053 13 V CA 1.372 63.613 62.300 -0.098 0.000 1.068 13 V CB -0.521 31.369 31.823 0.112 0.000 0.689 13 V HN 0.628 nan 8.190 nan 0.000 0.462 14 W N 0.387 121.622 121.300 -0.109 0.000 2.374 14 W HA -0.151 4.509 4.660 -0.001 0.000 0.288 14 W C 2.269 178.695 176.519 -0.156 0.000 1.218 14 W CA 1.402 58.670 57.345 -0.128 0.000 1.245 14 W CB -0.172 29.262 29.460 -0.043 0.000 1.126 14 W HN 0.424 nan 8.180 nan 0.000 0.545 15 A N 0.630 123.440 122.820 -0.016 0.000 1.972 15 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 15 A C 1.951 179.401 177.584 -0.224 0.000 1.169 15 A CA 1.495 53.494 52.037 -0.064 0.000 0.635 15 A CB -0.487 18.542 19.000 0.049 0.000 0.810 15 A HN 0.052 nan 8.150 nan 0.000 0.446 16 K N -0.332 119.844 120.400 -0.374 0.000 2.076 16 K HA 0.032 4.351 4.320 -0.001 0.000 0.204 16 K C 1.952 178.218 176.600 -0.556 0.000 1.051 16 K CA 1.119 57.127 56.287 -0.465 0.000 0.949 16 K CB -1.077 30.930 32.500 -0.822 0.000 0.726 16 K HN 0.331 nan 8.250 nan 0.000 0.443 17 V N 2.214 121.609 119.914 -0.864 0.000 2.332 17 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 17 V C 1.906 177.457 176.094 -0.905 0.000 1.055 17 V CA 1.759 63.252 62.300 -1.346 0.000 1.038 17 V CB -0.513 30.322 31.823 -1.647 0.000 0.651 17 V HN 0.393 nan 8.190 nan 0.000 0.450 18 E N 0.058 119.882 120.200 -0.627 0.000 2.472 18 E HA -0.090 4.260 4.350 -0.001 0.000 0.200 18 E C 2.145 178.636 176.600 -0.181 0.000 1.046 18 E CA 0.781 56.983 56.400 -0.329 0.000 0.871 18 E CB -0.211 29.373 29.700 -0.193 0.000 0.806 18 E HN 0.644 nan 8.360 nan 0.000 0.533 19 A N 1.423 124.142 122.820 -0.168 0.000 2.015 19 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 19 A C 1.025 178.599 177.584 -0.018 0.000 1.163 19 A CA 1.146 53.147 52.037 -0.060 0.000 0.646 19 A CB 0.305 19.292 19.000 -0.021 0.000 0.806 19 A HN 0.143 nan 8.150 nan 0.000 0.448 20 D N -1.835 118.561 120.400 -0.006 0.000 2.934 20 D HA 0.150 4.789 4.640 -0.001 0.000 0.249 20 D C 0.398 176.759 176.300 0.102 0.000 1.293 20 D CA 0.037 54.075 54.000 0.064 0.000 0.812 20 D CB 0.239 41.104 40.800 0.107 0.000 1.439 20 D HN -0.098 nan 8.370 nan 0.000 0.555 21 V N 2.442 122.340 119.914 -0.026 0.000 2.392 21 V HA -0.154 3.965 4.120 -0.001 0.000 0.249 21 V C 2.132 178.249 176.094 0.037 0.000 1.059 21 V CA 2.746 65.015 62.300 -0.052 0.000 1.051 21 V CB -0.339 31.447 31.823 -0.061 0.000 0.658 21 V HN 0.554 nan 8.190 nan 0.000 0.455 22 A N 0.000 122.843 122.820 0.038 0.000 1.877 22 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 22 A C 2.392 179.996 177.584 0.034 0.000 1.186 22 A CA 2.015 54.072 52.037 0.035 0.000 0.620 22 A CB -1.481 17.531 19.000 0.021 0.000 0.822 22 A HN 0.650 nan 8.150 nan 0.000 0.443 23 G N -1.369 107.449 108.800 0.029 0.000 2.418 23 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 23 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 23 G C 1.378 176.234 174.900 -0.073 0.000 1.158 23 G CA 1.319 46.398 45.100 -0.034 0.000 0.771 23 G HN 0.688 nan 8.290 nan 0.000 0.545 24 H N 0.171 119.196 119.070 -0.075 0.000 2.387 24 H HA 0.041 4.596 4.556 -0.001 0.000 0.299 24 H C 2.819 178.112 175.328 -0.058 0.000 1.090 24 H CA 1.292 57.283 56.048 -0.095 0.000 1.332 24 H CB -0.375 29.289 29.762 -0.163 0.000 1.386 24 H HN 0.349 nan 8.280 nan 0.000 0.516 25 G N 0.147 109.013 108.800 0.110 0.000 2.418 25 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 25 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 25 G C 1.464 176.459 174.900 0.158 0.000 1.158 25 G CA 0.730 45.922 45.100 0.154 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.545 26 Q N 0.088 119.926 119.800 0.064 0.000 2.020 26 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 26 Q C 2.324 178.324 176.000 -0.001 0.000 0.982 26 Q CA 1.452 57.271 55.803 0.027 0.000 0.838 26 Q CB -0.156 28.573 28.738 -0.015 0.000 0.899 26 Q HN 0.317 nan 8.270 nan 0.000 0.423 27 D N 0.616 120.991 120.400 -0.042 0.000 2.104 27 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 27 D C 1.828 178.081 176.300 -0.078 0.000 0.994 27 D CA 1.068 55.027 54.000 -0.069 0.000 0.830 27 D CB -0.204 40.529 40.800 -0.111 0.000 0.959 27 D HN 0.233 nan 8.370 nan 0.000 0.452 28 I N -0.705 119.812 120.570 -0.090 0.000 2.142 28 I HA -0.234 3.935 4.170 -0.001 0.000 0.240 28 I C 2.163 178.068 176.117 -0.354 0.000 1.078 28 I CA 0.989 62.170 61.300 -0.199 0.000 1.343 28 I CB -0.278 37.589 38.000 -0.221 0.000 1.046 28 I HN 0.092 nan 8.210 nan 0.000 0.405 29 W N 0.811 121.952 121.300 -0.265 0.000 2.402 29 W HA -0.094 4.566 4.660 -0.001 0.000 0.286 29 W C 2.409 178.544 176.519 -0.640 0.000 1.221 29 W CA 0.775 57.789 57.345 -0.551 0.000 1.257 29 W CB -0.277 28.857 29.460 -0.544 0.000 1.120 29 W HN 0.045 nan 8.180 nan 0.000 0.551 30 I N -0.125 120.370 120.570 -0.125 0.000 2.252 30 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 30 I C 2.588 178.661 176.117 -0.074 0.000 1.102 30 I CA 1.111 62.387 61.300 -0.039 0.000 1.385 30 I CB -0.451 37.543 38.000 -0.010 0.000 1.064 30 I HN -0.139 nan 8.210 nan 0.000 0.414 31 R N 1.445 121.868 120.500 -0.129 0.000 2.081 31 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 31 R C 2.113 178.317 176.300 -0.159 0.000 1.131 31 R CA 1.641 57.651 56.100 -0.149 0.000 0.960 31 R CB -0.797 29.413 30.300 -0.150 0.000 0.856 31 R HN 0.266 nan 8.270 nan 0.000 0.436 32 L N -0.480 120.616 121.223 -0.212 0.000 2.005 32 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 32 L C 1.776 178.664 176.870 0.030 0.000 1.072 32 L CA 1.761 56.512 54.840 -0.148 0.000 0.744 32 L CB -0.699 41.146 42.059 -0.357 0.000 0.895 32 L HN 0.124 nan 8.230 nan 0.000 0.433 33 F N 0.089 120.058 119.950 0.032 0.000 2.269 33 F HA -0.117 4.409 4.527 -0.002 0.000 0.301 33 F C 2.319 178.096 175.800 -0.038 0.000 1.082 33 F CA 0.839 58.857 58.000 0.031 0.000 1.360 33 F CB -0.908 38.115 39.000 0.038 0.000 1.041 33 F HN 0.130 nan 8.300 nan 0.000 0.512 34 K N -0.504 119.952 120.400 0.095 0.000 2.128 34 K HA 0.087 4.406 4.320 -0.001 0.000 0.202 34 K C 2.202 178.719 176.600 -0.137 0.000 1.050 34 K CA 0.793 57.068 56.287 -0.020 0.000 0.966 34 K CB -0.657 31.816 32.500 -0.045 0.000 0.759 34 K HN 0.095 nan 8.250 nan 0.000 0.454 35 S N 0.224 115.780 115.700 -0.240 0.000 2.414 35 S HA -0.037 4.433 4.470 -0.001 0.000 0.227 35 S C 0.399 174.484 174.600 -0.858 0.000 1.022 35 S CA 0.681 58.563 58.200 -0.531 0.000 0.958 35 S CB -0.024 62.813 63.200 -0.605 0.000 0.797 35 S HN 0.309 nan 8.310 nan 0.000 0.493 36 H N -0.492 118.447 119.070 -0.218 0.000 2.488 36 H HA 0.247 4.803 4.556 -0.001 0.000 0.237 36 H C -2.436 172.842 175.328 -0.083 0.000 1.395 36 H CA -1.603 54.274 56.048 -0.285 0.000 1.491 36 H CB 0.847 30.229 29.762 -0.635 0.000 1.567 36 H HN 0.113 nan 8.280 nan 0.000 0.508 37 P HA -0.239 nan 4.420 nan 0.000 0.217 37 P C 1.824 179.173 177.300 0.082 0.000 1.148 37 P CA 1.358 64.495 63.100 0.061 0.000 0.834 37 P CB 0.409 32.118 31.700 0.016 0.000 0.783 38 E N -0.237 120.014 120.200 0.085 0.000 2.209 38 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 38 E C 1.501 178.174 176.600 0.120 0.000 0.993 38 E CA 2.139 58.614 56.400 0.123 0.000 0.819 38 E CB -1.710 28.104 29.700 0.190 0.000 0.745 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.234 114.339 114.554 0.032 0.000 2.881 39 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 39 T C 1.950 176.938 174.700 0.479 0.000 1.068 39 T CA 1.003 63.173 62.100 0.117 0.000 1.131 39 T CB -0.347 68.632 68.868 0.185 0.000 0.871 39 T HN 0.126 nan 8.240 nan 0.000 0.479 40 L N 1.357 122.749 121.223 0.282 0.000 2.201 40 L HA 0.066 4.405 4.340 -0.001 0.000 0.212 40 L C 2.254 179.218 176.870 0.156 0.000 1.105 40 L CA 1.615 56.428 54.840 -0.046 0.000 0.775 40 L CB -0.751 41.031 42.059 -0.463 0.000 0.913 40 L HN 0.108 nan 8.230 nan 0.000 0.440 41 E N -0.180 120.117 120.200 0.161 0.000 2.338 41 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 41 E C 1.778 178.467 176.600 0.148 0.000 1.007 41 E CA 0.465 56.949 56.400 0.141 0.000 0.849 41 E CB -0.172 29.608 29.700 0.134 0.000 0.774 41 E HN 0.453 nan 8.360 nan 0.000 0.506 42 K N -0.051 120.461 120.400 0.186 0.000 2.432 42 K HA 0.037 4.356 4.320 -0.001 0.000 0.196 42 K C 0.090 176.554 176.600 -0.225 0.000 1.038 42 K CA 0.132 56.421 56.287 0.004 0.000 0.986 42 K CB -0.017 32.488 32.500 0.008 0.000 0.782 42 K HN 0.079 nan 8.250 nan 0.000 0.485 43 F N 1.554 121.534 119.950 0.051 0.000 2.308 43 F HA 0.158 4.685 4.527 -0.001 0.000 0.370 43 F C 1.009 176.749 175.800 -0.100 0.000 1.100 43 F CA -0.740 57.234 58.000 -0.043 0.000 1.108 43 F CB 1.079 40.107 39.000 0.047 0.000 1.293 43 F HN -0.148 nan 8.300 nan 0.000 0.478 44 D N 1.216 121.611 120.400 -0.009 0.000 2.218 44 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 44 D C 2.195 178.441 176.300 -0.090 0.000 0.976 44 D CA 1.049 55.027 54.000 -0.036 0.000 0.853 44 D CB 0.035 40.800 40.800 -0.059 0.000 0.939 44 D HN 0.481 nan 8.370 nan 0.000 0.481 45 R N -0.819 119.534 120.500 -0.246 0.000 2.200 45 R HA 0.003 4.342 4.340 -0.001 0.000 0.208 45 R C 0.816 176.841 176.300 -0.457 0.000 1.033 45 R CA 0.651 56.458 56.100 -0.487 0.000 1.000 45 R CB 0.174 29.960 30.300 -0.857 0.000 0.906 45 R HN 0.077 nan 8.270 nan 0.000 0.462 46 F N -0.287 119.727 119.950 0.107 0.000 2.746 46 F HA 0.195 4.721 4.527 -0.002 0.000 0.320 46 F C 1.243 176.956 175.800 -0.145 0.000 1.097 46 F CA -0.412 57.563 58.000 -0.041 0.000 1.195 46 F CB 0.299 39.130 39.000 -0.282 0.000 1.056 46 F HN -0.093 nan 8.300 nan 0.000 0.562 47 K N 0.920 121.398 120.400 0.129 0.000 2.519 47 K HA -0.172 4.148 4.320 -0.001 0.000 0.196 47 K C 1.505 178.117 176.600 0.020 0.000 1.041 47 K CA 1.743 58.049 56.287 0.032 0.000 0.954 47 K CB -0.755 31.784 32.500 0.065 0.000 0.774 47 K HN 0.425 nan 8.250 nan 0.000 0.480 48 H N 0.966 120.029 119.070 -0.012 0.000 2.512 48 H HA 0.129 4.684 4.556 -0.001 0.000 0.279 48 H C 0.538 175.860 175.328 -0.010 0.000 0.999 48 H CA -0.280 55.762 56.048 -0.009 0.000 1.283 48 H CB -0.559 29.201 29.762 -0.003 0.000 1.421 48 H HN 0.080 nan 8.280 nan 0.000 0.554 49 L N 2.320 123.151 121.223 -0.654 0.000 2.584 49 L HA -0.028 4.311 4.340 -0.001 0.000 0.272 49 L C 1.186 177.938 176.870 -0.198 0.000 1.195 49 L CA 0.321 54.902 54.840 -0.432 0.000 0.920 49 L CB 0.652 42.483 42.059 -0.379 0.000 1.173 49 L HN 0.205 nan 8.230 nan 0.000 0.489 50 K N 1.051 121.382 120.400 -0.116 0.000 2.276 50 K HA 0.082 4.401 4.320 -0.001 0.000 0.198 50 K C 0.655 177.227 176.600 -0.046 0.000 1.052 50 K CA 0.594 56.844 56.287 -0.062 0.000 0.984 50 K CB 0.458 32.940 32.500 -0.030 0.000 0.836 50 K HN 0.799 nan 8.250 nan 0.000 0.490 51 T N -2.675 111.853 114.554 -0.044 0.000 2.887 51 T HA 0.196 4.545 4.350 -0.001 0.000 0.292 51 T C 0.759 175.447 174.700 -0.020 0.000 1.087 51 T CA -0.909 61.176 62.100 -0.026 0.000 1.009 51 T CB 2.251 71.107 68.868 -0.019 0.000 1.203 51 T HN 0.059 nan 8.240 nan 0.000 0.518 52 E N 0.266 120.461 120.200 -0.010 0.000 2.110 52 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 52 E C 2.217 178.811 176.600 -0.011 0.000 0.988 52 E CA 1.240 57.638 56.400 -0.003 0.000 0.804 52 E CB -0.510 29.185 29.700 -0.007 0.000 0.745 52 E HN 0.743 nan 8.360 nan 0.000 0.458 53 A N 1.270 124.081 122.820 -0.014 0.000 1.883 53 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 53 A C 1.954 179.529 177.584 -0.015 0.000 1.186 53 A CA 1.807 53.836 52.037 -0.014 0.000 0.624 53 A CB -0.555 18.438 19.000 -0.011 0.000 0.822 53 A HN 0.357 nan 8.150 nan 0.000 0.444 54 E N -0.762 119.426 120.200 -0.020 0.000 2.072 54 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 54 E C 2.123 178.701 176.600 -0.036 0.000 0.985 54 E CA 1.394 57.779 56.400 -0.025 0.000 0.801 54 E CB -0.280 29.394 29.700 -0.043 0.000 0.750 54 E HN 0.679 nan 8.360 nan 0.000 0.452 55 M N 0.624 120.200 119.600 -0.040 0.000 2.086 55 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 55 M C 2.350 178.626 176.300 -0.040 0.000 1.067 55 M CA 1.294 56.570 55.300 -0.041 0.000 1.116 55 M CB -0.150 32.462 32.600 0.019 0.000 1.348 55 M HN -0.130 nan 8.290 nan 0.000 0.407 56 K N 0.910 121.295 120.400 -0.025 0.000 2.097 56 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 56 K C 1.694 178.281 176.600 -0.021 0.000 1.049 56 K CA 1.738 58.010 56.287 -0.025 0.000 0.933 56 K CB -0.376 32.111 32.500 -0.021 0.000 0.717 56 K HN 0.283 nan 8.250 nan 0.000 0.442 57 A N -0.210 122.601 122.820 -0.014 0.000 2.167 57 A HA 0.051 4.370 4.320 -0.001 0.000 0.214 57 A C 0.970 178.558 177.584 0.006 0.000 1.151 57 A CA 0.605 52.641 52.037 -0.002 0.000 0.735 57 A CB -0.349 18.653 19.000 0.005 0.000 0.802 57 A HN 0.263 nan 8.150 nan 0.000 0.467 58 S N 0.098 115.795 115.700 -0.005 0.000 2.430 58 S HA 0.184 4.654 4.470 -0.001 0.000 0.282 58 S C 1.000 175.604 174.600 0.006 0.000 1.186 58 S CA -0.111 58.097 58.200 0.014 0.000 1.060 58 S CB 0.604 63.795 63.200 -0.014 0.000 0.966 58 S HN 0.453 nan 8.310 nan 0.000 0.501 59 E N 4.049 124.273 120.200 0.040 0.000 2.150 59 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 59 E C 1.012 177.649 176.600 0.060 0.000 0.985 59 E CA 1.641 58.064 56.400 0.039 0.000 0.814 59 E CB -0.053 29.673 29.700 0.044 0.000 0.752 59 E HN 0.738 nan 8.360 nan 0.000 0.466 60 D N -0.303 120.170 120.400 0.122 0.000 2.117 60 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 60 D C 1.831 178.230 176.300 0.165 0.000 0.982 60 D CA 0.718 54.851 54.000 0.222 0.000 0.828 60 D CB -0.284 40.738 40.800 0.370 0.000 0.967 60 D HN 0.207 nan 8.370 nan 0.000 0.464 61 L N 1.183 122.325 121.223 -0.135 0.000 2.093 61 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 61 L C 1.984 178.693 176.870 -0.268 0.000 1.085 61 L CA 1.721 56.172 54.840 -0.648 0.000 0.755 61 L CB -0.409 41.190 42.059 -0.768 0.000 0.904 61 L HN -0.127 nan 8.230 nan 0.000 0.435 62 K N -0.324 120.006 120.400 -0.117 0.000 2.026 62 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 62 K C 2.128 178.718 176.600 -0.016 0.000 1.048 62 K CA 1.708 57.965 56.287 -0.051 0.000 0.929 62 K CB -0.049 32.440 32.500 -0.018 0.000 0.713 62 K HN 0.338 nan 8.250 nan 0.000 0.439 63 K N -0.592 119.821 120.400 0.022 0.000 2.057 63 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 63 K C 2.210 178.849 176.600 0.065 0.000 1.049 63 K CA 1.772 58.093 56.287 0.057 0.000 0.931 63 K CB -0.355 32.198 32.500 0.089 0.000 0.714 63 K HN 0.313 nan 8.250 nan 0.000 0.440 64 H N 0.312 119.357 119.070 -0.041 0.000 2.352 64 H HA -0.072 4.483 4.556 -0.001 0.000 0.299 64 H C 1.984 177.236 175.328 -0.127 0.000 1.097 64 H CA 2.012 58.008 56.048 -0.086 0.000 1.311 64 H CB -0.527 29.121 29.762 -0.189 0.000 1.377 64 H HN 0.230 nan 8.280 nan 0.000 0.504 65 G N -0.155 108.484 108.800 -0.267 0.000 2.422 65 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 65 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 65 G C 1.851 176.771 174.900 0.033 0.000 1.146 65 G CA 1.139 46.195 45.100 -0.072 0.000 0.769 65 G HN 0.397 nan 8.290 nan 0.000 0.547 66 V N 0.885 120.808 119.914 0.016 0.000 2.358 66 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 66 V C 3.146 179.272 176.094 0.053 0.000 1.047 66 V CA 2.317 64.643 62.300 0.044 0.000 1.035 66 V CB -0.883 30.964 31.823 0.039 0.000 0.658 66 V HN 0.379 nan 8.190 nan 0.000 0.452 67 T N 0.024 114.595 114.554 0.029 0.000 2.708 67 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 67 T C 1.953 176.690 174.700 0.063 0.000 1.037 67 T CA 1.716 63.848 62.100 0.052 0.000 1.146 67 T CB -0.232 68.677 68.868 0.068 0.000 0.865 67 T HN 0.268 nan 8.240 nan 0.000 0.435 68 V N 1.627 121.551 119.914 0.017 0.000 2.261 68 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 68 V C 2.519 178.705 176.094 0.154 0.000 1.047 68 V CA 1.542 63.911 62.300 0.115 0.000 1.015 68 V CB -0.679 31.280 31.823 0.227 0.000 0.642 68 V HN 0.445 nan 8.190 nan 0.000 0.446 69 L N -0.386 120.952 121.223 0.191 0.000 2.141 69 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 69 L C 2.561 179.606 176.870 0.292 0.000 1.094 69 L CA 1.731 56.741 54.840 0.283 0.000 0.763 69 L CB -1.045 41.171 42.059 0.261 0.000 0.908 69 L HN 0.386 nan 8.230 nan 0.000 0.437 70 T N 0.025 114.688 114.554 0.182 0.000 2.777 70 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 70 T C 2.067 176.826 174.700 0.098 0.000 1.040 70 T CA 1.222 63.414 62.100 0.153 0.000 1.141 70 T CB -0.109 68.823 68.868 0.106 0.000 0.868 70 T HN 0.431 nan 8.240 nan 0.000 0.444 71 A N 1.333 124.199 122.820 0.076 0.000 1.902 71 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 71 A C 2.221 179.775 177.584 -0.049 0.000 1.181 71 A CA 1.166 53.224 52.037 0.036 0.000 0.623 71 A CB -0.753 18.288 19.000 0.067 0.000 0.818 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.166 121.334 121.223 -0.092 0.000 2.056 72 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 72 L C 2.373 178.993 176.870 -0.418 0.000 1.078 72 L CA 2.280 56.936 54.840 -0.306 0.000 0.749 72 L CB -1.158 40.708 42.059 -0.322 0.000 0.901 72 L HN 0.292 nan 8.230 nan 0.000 0.433 73 G N -0.938 107.692 108.800 -0.283 0.000 2.440 73 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 73 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 73 G C 1.611 176.376 174.900 -0.226 0.000 1.154 73 G CA 0.878 45.748 45.100 -0.384 0.000 0.767 73 G HN 0.640 nan 8.290 nan 0.000 0.552 74 A N 0.612 123.376 122.820 -0.092 0.000 1.933 74 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 74 A C 2.407 179.941 177.584 -0.084 0.000 1.175 74 A CA 1.322 53.325 52.037 -0.057 0.000 0.628 74 A CB -0.337 18.657 19.000 -0.009 0.000 0.814 74 A HN 0.391 nan 8.150 nan 0.000 0.444 75 I N -0.395 120.107 120.570 -0.114 0.000 2.202 75 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 75 I C 2.350 178.413 176.117 -0.090 0.000 1.091 75 I CA 1.089 62.346 61.300 -0.071 0.000 1.368 75 I CB -0.290 37.632 38.000 -0.131 0.000 1.058 75 I HN 0.291 nan 8.210 nan 0.000 0.410 76 L N 0.375 121.468 121.223 -0.217 0.000 2.083 76 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 76 L C 2.388 179.112 176.870 -0.244 0.000 1.083 76 L CA 1.478 56.206 54.840 -0.186 0.000 0.752 76 L CB -0.591 41.255 42.059 -0.354 0.000 0.899 76 L HN 0.178 nan 8.230 nan 0.000 0.433 77 K N -0.281 119.993 120.400 -0.210 0.000 2.360 77 K HA -0.117 4.203 4.320 -0.001 0.000 0.201 77 K C 1.853 178.319 176.600 -0.224 0.000 1.046 77 K CA 0.616 56.799 56.287 -0.174 0.000 0.945 77 K CB 0.045 32.490 32.500 -0.093 0.000 0.750 77 K HN 0.084 nan 8.250 nan 0.000 0.464 78 K N 1.012 121.279 120.400 -0.221 0.000 2.432 78 K HA 0.003 4.322 4.320 -0.001 0.000 0.196 78 K C -0.042 176.336 176.600 -0.370 0.000 1.038 78 K CA 0.411 56.581 56.287 -0.195 0.000 0.986 78 K CB 0.133 32.594 32.500 -0.065 0.000 0.782 78 K HN 0.102 nan 8.250 nan 0.000 0.485 79 K N -0.001 119.916 120.400 -0.805 0.000 3.156 79 K HA -0.261 4.058 4.320 -0.001 0.000 0.266 79 K C 0.673 176.675 176.600 -0.997 0.000 0.966 79 K CA 0.323 55.551 56.287 -1.764 0.000 0.719 79 K CB -1.874 29.737 32.500 -1.481 0.000 1.333 79 K HN 0.508 nan 8.250 nan 0.000 0.468 80 G N -0.064 108.398 108.800 -0.563 0.000 2.284 80 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.230 80 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.230 80 G C -0.002 174.417 174.900 -0.802 0.000 1.021 80 G CA 0.168 44.996 45.100 -0.452 0.000 0.619 80 G HN 0.577 nan 8.290 nan 0.000 0.510 81 H N 1.858 120.676 119.070 -0.419 0.000 2.768 81 H HA 0.218 4.773 4.556 -0.000 0.000 0.228 81 H C 1.144 176.353 175.328 -0.198 0.000 1.812 81 H CA 0.739 56.617 56.048 -0.284 0.000 1.273 81 H CB -0.738 28.913 29.762 -0.185 0.000 1.631 81 H HN 0.840 nan 8.280 nan 0.000 0.526 82 H N -0.702 118.383 119.070 0.026 0.000 2.487 82 H HA 0.150 4.705 4.556 -0.002 0.000 0.290 82 H C 0.334 175.683 175.328 0.035 0.000 1.081 82 H CA -0.254 55.809 56.048 0.024 0.000 1.116 82 H CB 0.488 30.266 29.762 0.027 0.000 1.560 82 H HN 0.170 nan 8.280 nan 0.000 0.548 83 E N 2.258 122.576 120.200 0.196 0.000 2.070 83 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 83 E C 2.449 179.118 176.600 0.115 0.000 1.004 83 E CA 1.787 58.279 56.400 0.154 0.000 0.805 83 E CB -0.198 29.552 29.700 0.083 0.000 0.744 83 E HN 0.630 nan 8.360 nan 0.000 0.451 84 A N 0.753 123.629 122.820 0.093 0.000 1.930 84 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 84 A C 1.936 179.565 177.584 0.075 0.000 1.175 84 A CA 1.622 53.701 52.037 0.070 0.000 0.627 84 A CB -0.412 18.620 19.000 0.052 0.000 0.815 84 A HN 0.134 nan 8.150 nan 0.000 0.443 85 E N 0.113 120.367 120.200 0.091 0.000 2.152 85 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 85 E C 1.840 178.487 176.600 0.078 0.000 0.983 85 E CA 0.667 57.116 56.400 0.081 0.000 0.818 85 E CB -0.249 29.499 29.700 0.080 0.000 0.758 85 E HN 0.603 nan 8.360 nan 0.000 0.467 86 L N 0.459 121.728 121.223 0.077 0.000 2.217 86 L HA -0.079 4.260 4.340 -0.001 0.000 0.211 86 L C 2.039 178.939 176.870 0.049 0.000 1.107 86 L CA 0.851 55.714 54.840 0.038 0.000 0.783 86 L CB -0.306 41.743 42.059 -0.016 0.000 0.919 86 L HN 0.110 nan 8.230 nan 0.000 0.442 87 K N 0.489 120.927 120.400 0.063 0.000 1.987 87 K HA -0.186 4.134 4.320 -0.001 0.000 0.216 87 K C -0.299 176.348 176.600 0.079 0.000 1.051 87 K CA 1.914 58.240 56.287 0.065 0.000 0.942 87 K CB -1.244 31.291 32.500 0.059 0.000 0.722 87 K HN 0.297 nan 8.250 nan 0.000 0.444 88 P HA -0.163 nan 4.420 nan 0.000 0.218 88 P C 1.531 178.919 177.300 0.146 0.000 1.149 88 P CA 1.089 64.248 63.100 0.099 0.000 0.817 88 P CB 0.081 31.837 31.700 0.093 0.000 0.785 89 L N 0.412 121.724 121.223 0.148 0.000 2.027 89 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 89 L C 2.643 179.651 176.870 0.230 0.000 1.074 89 L CA 2.089 57.041 54.840 0.187 0.000 0.745 89 L CB -1.513 40.601 42.059 0.091 0.000 0.898 89 L HN -0.093 nan 8.230 nan 0.000 0.433 90 A N -1.254 121.658 122.820 0.153 0.000 1.933 90 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 90 A C 2.301 180.051 177.584 0.278 0.000 1.175 90 A CA 1.820 53.999 52.037 0.237 0.000 0.628 90 A CB -0.683 18.395 19.000 0.130 0.000 0.814 90 A HN 0.643 nan 8.150 nan 0.000 0.444 91 Q N 0.344 120.242 119.800 0.164 0.000 2.050 91 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 91 Q C 2.314 178.327 176.000 0.021 0.000 0.980 91 Q CA 2.456 58.308 55.803 0.081 0.000 0.840 91 Q CB -0.221 28.546 28.738 0.049 0.000 0.898 91 Q HN 0.779 nan 8.270 nan 0.000 0.424 92 S N -0.716 115.021 115.700 0.063 0.000 2.368 92 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 92 S C 1.538 175.985 174.600 -0.255 0.000 1.029 92 S CA 1.388 59.514 58.200 -0.124 0.000 0.988 92 S CB -0.587 62.604 63.200 -0.014 0.000 0.838 92 S HN 0.531 nan 8.310 nan 0.000 0.462 93 H N 1.554 120.655 119.070 0.052 0.000 2.462 93 H HA 0.438 4.993 4.556 -0.002 0.000 0.292 93 H C 2.336 177.571 175.328 -0.155 0.000 1.049 93 H CA 0.999 57.141 56.048 0.156 0.000 1.334 93 H CB -0.402 29.590 29.762 0.383 0.000 1.404 93 H HN 0.594 nan 8.280 nan 0.000 0.544 94 A N -0.426 122.274 122.820 -0.201 0.000 1.887 94 A HA -0.049 4.270 4.320 -0.001 0.000 0.212 94 A C 2.205 179.298 177.584 -0.818 0.000 1.198 94 A CA 1.555 53.094 52.037 -0.829 0.000 0.628 94 A CB -0.405 18.334 19.000 -0.435 0.000 0.847 94 A HN 0.376 nan 8.150 nan 0.000 0.449 95 T N -0.860 113.438 114.554 -0.426 0.000 2.939 95 T HA 0.037 4.386 4.350 -0.001 0.000 0.254 95 T C 1.960 176.465 174.700 -0.326 0.000 1.041 95 T CA 1.358 63.257 62.100 -0.335 0.000 1.142 95 T CB 0.047 68.794 68.868 -0.201 0.000 0.874 95 T HN 0.480 nan 8.240 nan 0.000 0.452 96 K N -0.036 120.135 120.400 -0.383 0.000 2.108 96 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 96 K C 2.258 178.645 176.600 -0.355 0.000 1.036 96 K CA 0.453 56.502 56.287 -0.397 0.000 0.965 96 K CB 0.035 32.219 32.500 -0.527 0.000 0.804 96 K HN 0.252 nan 8.250 nan 0.000 0.454 97 H N 1.175 120.094 119.070 -0.252 0.000 2.428 97 H HA 0.090 4.645 4.556 -0.002 0.000 0.296 97 H C 0.029 175.219 175.328 -0.230 0.000 1.062 97 H CA 0.825 56.714 56.048 -0.265 0.000 1.350 97 H CB -0.004 29.533 29.762 -0.375 0.000 1.403 97 H HN 0.174 nan 8.280 nan 0.000 0.533 98 K N 0.588 120.846 120.400 -0.237 0.000 3.619 98 K HA -0.121 4.198 4.320 -0.001 0.000 0.275 98 K C -0.973 175.592 176.600 -0.058 0.000 0.993 98 K CA 0.073 56.148 56.287 -0.352 0.000 0.787 98 K CB -1.145 31.204 32.500 -0.252 0.000 1.431 98 K HN 0.148 nan 8.250 nan 0.000 0.451 99 I N 1.492 122.109 120.570 0.079 0.000 2.307 99 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 99 I C -1.871 174.445 176.117 0.332 0.000 1.021 99 I CA -2.802 58.652 61.300 0.257 0.000 1.224 99 I CB 0.402 38.680 38.000 0.463 0.000 1.376 99 I HN -0.001 nan 8.210 nan 0.000 0.470 100 P HA 0.192 nan 4.420 nan 0.000 0.272 100 P C 1.346 178.695 177.300 0.081 0.000 1.223 100 P CA -0.396 62.699 63.100 -0.007 0.000 0.784 100 P CB 1.135 32.635 31.700 -0.334 0.000 0.923 101 I N 1.399 122.012 120.570 0.071 0.000 2.335 101 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 101 I C 2.032 178.098 176.117 -0.085 0.000 1.129 101 I CA 1.758 63.056 61.300 -0.003 0.000 1.402 101 I CB -1.025 36.940 38.000 -0.058 0.000 1.069 101 I HN 0.567 nan 8.210 nan 0.000 0.424 102 K N 0.233 120.536 120.400 -0.163 0.000 2.103 102 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 102 K C 2.200 178.472 176.600 -0.547 0.000 1.048 102 K CA 1.549 57.624 56.287 -0.352 0.000 0.930 102 K CB -0.096 32.223 32.500 -0.303 0.000 0.716 102 K HN 0.147 nan 8.250 nan 0.000 0.444 103 Y N 0.812 120.880 120.300 -0.387 0.000 2.314 103 Y HA -0.045 4.504 4.550 -0.001 0.000 0.293 103 Y C 1.924 177.806 175.900 -0.029 0.000 1.129 103 Y CA 0.475 58.471 58.100 -0.173 0.000 1.201 103 Y CB -0.308 38.235 38.460 0.139 0.000 0.999 103 Y HN 0.023 nan 8.280 nan 0.000 0.541 104 L N -0.564 120.750 121.223 0.153 0.000 2.217 104 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 104 L C 2.066 178.986 176.870 0.082 0.000 1.107 104 L CA 1.149 56.082 54.840 0.155 0.000 0.783 104 L CB -0.385 41.749 42.059 0.126 0.000 0.919 104 L HN 0.191 nan 8.230 nan 0.000 0.442 105 E N -0.208 119.971 120.200 -0.035 0.000 2.072 105 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 105 E C 2.151 178.796 176.600 0.076 0.000 0.985 105 E CA 1.012 57.396 56.400 -0.027 0.000 0.801 105 E CB -0.027 29.599 29.700 -0.124 0.000 0.750 105 E HN 0.285 nan 8.360 nan 0.000 0.452 106 F N 0.848 120.764 119.950 -0.057 0.000 2.102 106 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 106 F C 2.304 178.055 175.800 -0.082 0.000 1.105 106 F CA 0.669 58.555 58.000 -0.191 0.000 1.239 106 F CB -0.803 37.936 39.000 -0.435 0.000 0.991 106 F HN 0.034 nan 8.300 nan 0.000 0.474 107 I N -0.893 119.750 120.570 0.122 0.000 2.394 107 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 107 I C 2.248 178.355 176.117 -0.017 0.000 1.136 107 I CA 0.949 62.220 61.300 -0.049 0.000 1.425 107 I CB -0.204 37.704 38.000 -0.154 0.000 1.079 107 I HN 0.004 nan 8.210 nan 0.000 0.425 108 S N 0.316 116.050 115.700 0.057 0.000 2.368 108 S HA -0.266 4.203 4.470 -0.001 0.000 0.225 108 S C 1.828 176.482 174.600 0.089 0.000 1.030 108 S CA 1.689 59.931 58.200 0.071 0.000 0.999 108 S CB -0.285 62.972 63.200 0.096 0.000 0.844 108 S HN 0.557 nan 8.310 nan 0.000 0.459 109 E N 1.202 121.470 120.200 0.113 0.000 2.110 109 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 109 E C 2.096 178.766 176.600 0.115 0.000 0.988 109 E CA 0.968 57.449 56.400 0.135 0.000 0.804 109 E CB -0.229 29.579 29.700 0.180 0.000 0.745 109 E HN 0.477 nan 8.360 nan 0.000 0.458 110 A N 1.078 123.931 122.820 0.054 0.000 1.898 110 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 110 A C 2.153 179.744 177.584 0.012 0.000 1.181 110 A CA 1.172 53.204 52.037 -0.008 0.000 0.620 110 A CB -0.560 18.362 19.000 -0.129 0.000 0.819 110 A HN 0.324 nan 8.150 nan 0.000 0.442 111 I N -0.332 120.235 120.570 -0.005 0.000 2.179 111 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 111 I C 2.315 178.452 176.117 0.032 0.000 1.088 111 I CA 1.447 62.755 61.300 0.013 0.000 1.357 111 I CB -0.310 37.715 38.000 0.043 0.000 1.051 111 I HN 0.300 nan 8.210 nan 0.000 0.409 112 I N -0.303 120.330 120.570 0.104 0.000 2.226 112 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 112 I C 2.703 178.918 176.117 0.164 0.000 1.100 112 I CA 1.277 62.686 61.300 0.182 0.000 1.374 112 I CB -0.642 37.521 38.000 0.271 0.000 1.057 112 I HN 0.373 nan 8.210 nan 0.000 0.413 113 H N 0.789 119.899 119.070 0.066 0.000 2.321 113 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 113 H C 2.295 177.650 175.328 0.044 0.000 1.087 113 H CA 1.999 58.088 56.048 0.067 0.000 1.319 113 H CB 0.152 29.929 29.762 0.025 0.000 1.379 113 H HN 0.118 nan 8.280 nan 0.000 0.501 114 V N 1.407 121.376 119.914 0.093 0.000 2.358 114 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 114 V C 3.005 179.029 176.094 -0.118 0.000 1.047 114 V CA 1.382 63.676 62.300 -0.011 0.000 1.035 114 V CB -0.554 31.260 31.823 -0.015 0.000 0.658 114 V HN 0.320 nan 8.190 nan 0.000 0.452 115 L N -0.531 120.569 121.223 -0.206 0.000 2.093 115 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 115 L C 2.615 179.279 176.870 -0.343 0.000 1.085 115 L CA 1.910 56.505 54.840 -0.409 0.000 0.755 115 L CB -0.950 40.483 42.059 -1.044 0.000 0.904 115 L HN 0.494 nan 8.230 nan 0.000 0.435 116 H N -0.591 118.336 119.070 -0.239 0.000 2.353 116 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 116 H C 2.441 177.737 175.328 -0.054 0.000 1.090 116 H CA 1.823 57.930 56.048 0.097 0.000 1.327 116 H CB 0.398 30.230 29.762 0.117 0.000 1.383 116 H HN 0.243 nan 8.280 nan 0.000 0.508 117 S N -0.048 115.532 115.700 -0.200 0.000 2.357 117 S HA -0.065 4.404 4.470 -0.001 0.000 0.221 117 S C 2.235 176.673 174.600 -0.270 0.000 1.031 117 S CA 0.898 58.945 58.200 -0.254 0.000 0.982 117 S CB 0.015 63.099 63.200 -0.193 0.000 0.853 117 S HN 0.492 nan 8.310 nan 0.000 0.458 118 R N -0.649 119.657 120.500 -0.323 0.000 2.161 118 R HA 0.128 4.467 4.340 -0.001 0.000 0.213 118 R C 0.359 176.254 176.300 -0.674 0.000 1.055 118 R CA 0.766 56.554 56.100 -0.519 0.000 0.996 118 R CB -0.015 29.872 30.300 -0.689 0.000 0.901 118 R HN 0.457 nan 8.270 nan 0.000 0.456 119 H N 0.267 119.272 119.070 -0.108 0.000 2.429 119 H HA 0.184 4.739 4.556 -0.001 0.000 0.237 119 H C -1.862 173.464 175.328 -0.004 0.000 1.378 119 H CA -1.947 54.063 56.048 -0.062 0.000 1.170 119 H CB 0.875 30.593 29.762 -0.074 0.000 1.671 119 H HN 0.095 nan 8.280 nan 0.000 0.541 120 P HA -0.101 nan 4.420 nan 0.000 0.222 120 P C 1.665 179.001 177.300 0.060 0.000 1.147 120 P CA 0.986 64.091 63.100 0.008 0.000 0.790 120 P CB 0.046 31.696 31.700 -0.084 0.000 0.780 121 G N -0.502 108.336 108.800 0.063 0.000 2.598 121 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.215 121 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.215 121 G C 1.291 176.229 174.900 0.063 0.000 1.131 121 G CA 0.248 45.382 45.100 0.057 0.000 0.785 121 G HN 0.286 nan 8.290 nan 0.000 0.539 122 N N -1.097 117.657 118.700 0.091 0.000 2.167 122 N HA 0.123 4.862 4.740 -0.001 0.000 0.234 122 N C -0.995 174.654 175.510 0.232 0.000 1.312 122 N CA -0.275 52.812 53.050 0.062 0.000 0.861 122 N CB 0.954 39.342 38.487 -0.165 0.000 1.217 122 N HN 0.173 nan 8.380 nan 0.000 0.504 123 F N 1.401 121.373 119.950 0.037 0.000 2.576 123 F HA 0.440 4.966 4.527 -0.001 0.000 0.365 123 F C 0.901 176.749 175.800 0.080 0.000 1.506 123 F CA -0.805 57.236 58.000 0.068 0.000 1.113 123 F CB 0.188 39.248 39.000 0.100 0.000 1.293 123 F HN -0.160 nan 8.300 nan 0.000 0.540 124 G N 0.409 109.201 108.800 -0.012 0.000 2.516 124 G HA2 0.363 4.323 3.960 -0.001 0.000 0.276 124 G HA3 0.363 4.323 3.960 -0.001 0.000 0.276 124 G C 1.130 175.943 174.900 -0.146 0.000 1.390 124 G CA 0.040 45.120 45.100 -0.033 0.000 1.050 124 G HN 0.469 nan 8.290 nan 0.000 0.519 125 A N -0.642 122.122 122.820 -0.092 0.000 1.883 125 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 125 A C 2.029 179.519 177.584 -0.155 0.000 1.186 125 A CA 2.321 54.286 52.037 -0.119 0.000 0.624 125 A CB -0.569 18.392 19.000 -0.065 0.000 0.822 125 A HN 0.531 nan 8.150 nan 0.000 0.444 126 D N -0.023 120.307 120.400 -0.116 0.000 2.117 126 D HA -0.051 4.589 4.640 -0.001 0.000 0.197 126 D C 2.260 178.472 176.300 -0.148 0.000 0.987 126 D CA 1.554 55.490 54.000 -0.107 0.000 0.829 126 D CB -0.492 40.271 40.800 -0.062 0.000 0.961 126 D HN 0.428 nan 8.370 nan 0.000 0.460 127 A N 0.813 123.526 122.820 -0.179 0.000 1.902 127 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 127 A C 2.154 179.468 177.584 -0.450 0.000 1.181 127 A CA 1.822 53.736 52.037 -0.206 0.000 0.623 127 A CB -0.721 18.207 19.000 -0.121 0.000 0.818 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.615 118.705 119.800 -0.801 0.000 2.119 128 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 128 Q C 2.015 177.829 176.000 -0.309 0.000 0.972 128 Q CA 1.563 56.824 55.803 -0.904 0.000 0.847 128 Q CB -0.516 27.762 28.738 -0.767 0.000 0.903 128 Q HN 0.571 nan 8.270 nan 0.000 0.433 129 G N 0.282 108.943 108.800 -0.231 0.000 2.418 129 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 129 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 129 G C 1.444 176.269 174.900 -0.126 0.000 1.158 129 G CA 0.838 45.855 45.100 -0.138 0.000 0.771 129 G HN 0.494 nan 8.290 nan 0.000 0.545 130 A N 0.272 123.009 122.820 -0.139 0.000 1.902 130 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 130 A C 2.319 179.831 177.584 -0.120 0.000 1.181 130 A CA 2.266 54.213 52.037 -0.150 0.000 0.623 130 A CB -0.371 18.558 19.000 -0.120 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.563 120.154 119.600 -0.016 0.000 2.117 131 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 131 M C 1.684 178.015 176.300 0.051 0.000 1.065 131 M CA 2.213 57.570 55.300 0.095 0.000 1.114 131 M CB -0.831 31.984 32.600 0.359 0.000 1.361 131 M HN 0.504 nan 8.290 nan 0.000 0.408 132 N N 0.048 118.765 118.700 0.028 0.000 2.120 132 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 132 N C 1.721 177.221 175.510 -0.016 0.000 1.024 132 N CA 1.845 54.908 53.050 0.023 0.000 0.852 132 N CB -0.229 38.260 38.487 0.004 0.000 1.003 132 N HN 0.484 nan 8.380 nan 0.000 0.424 133 K N -0.431 119.925 120.400 -0.073 0.000 2.057 133 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 133 K C 1.864 178.393 176.600 -0.118 0.000 1.049 133 K CA 1.284 57.504 56.287 -0.112 0.000 0.931 133 K CB -0.284 32.106 32.500 -0.183 0.000 0.714 133 K HN 0.280 nan 8.250 nan 0.000 0.440 134 A N 0.943 123.667 122.820 -0.159 0.000 1.902 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 134 A C 2.057 179.686 177.584 0.075 0.000 1.181 134 A CA 1.223 53.202 52.037 -0.097 0.000 0.623 134 A CB -0.531 18.413 19.000 -0.094 0.000 0.818 134 A HN 0.290 nan 8.150 nan 0.000 0.443 135 L N -0.847 120.411 121.223 0.059 0.000 2.109 135 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 135 L C 2.538 179.505 176.870 0.161 0.000 1.086 135 L CA 1.290 56.202 54.840 0.121 0.000 0.760 135 L CB -0.576 41.535 42.059 0.086 0.000 0.910 135 L HN 0.467 nan 8.230 nan 0.000 0.437 136 E N 0.099 120.346 120.200 0.079 0.000 2.106 136 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 136 E C 2.105 178.733 176.600 0.048 0.000 0.984 136 E CA 0.958 57.385 56.400 0.046 0.000 0.806 136 E CB -0.093 29.613 29.700 0.010 0.000 0.750 136 E HN 0.251 nan 8.360 nan 0.000 0.458 137 L N 0.750 122.022 121.223 0.081 0.000 2.046 137 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 137 L C 2.121 179.079 176.870 0.146 0.000 1.077 137 L CA 1.528 56.439 54.840 0.119 0.000 0.747 137 L CB -0.613 41.556 42.059 0.184 0.000 0.896 137 L HN 0.070 nan 8.230 nan 0.000 0.432 138 F N 0.658 120.614 119.950 0.010 0.000 2.069 138 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 138 F C 2.520 178.240 175.800 -0.134 0.000 1.113 138 F CA 1.904 59.837 58.000 -0.112 0.000 1.214 138 F CB -0.390 38.540 39.000 -0.117 0.000 0.978 138 F HN 0.030 nan 8.300 nan 0.000 0.474 139 R N 0.364 120.710 120.500 -0.256 0.000 2.092 139 R HA -0.156 4.184 4.340 -0.001 0.000 0.231 139 R C 2.387 178.500 176.300 -0.310 0.000 1.119 139 R CA 1.513 57.384 56.100 -0.382 0.000 0.970 139 R CB -0.531 29.685 30.300 -0.139 0.000 0.864 139 R HN 0.352 nan 8.270 nan 0.000 0.440 140 K N 1.103 121.401 120.400 -0.169 0.000 2.026 140 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 140 K C 1.195 177.707 176.600 -0.147 0.000 1.048 140 K CA 2.003 58.217 56.287 -0.122 0.000 0.929 140 K CB 0.018 32.488 32.500 -0.050 0.000 0.713 140 K HN -0.015 nan 8.250 nan 0.000 0.439 141 D N 0.777 121.092 120.400 -0.141 0.000 2.144 141 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 141 D C 1.926 178.078 176.300 -0.247 0.000 0.978 141 D CA 0.695 54.626 54.000 -0.116 0.000 0.833 141 D CB 0.002 40.825 40.800 0.039 0.000 0.961 141 D HN 0.205 nan 8.370 nan 0.000 0.470 142 I N 1.087 121.374 120.570 -0.473 0.000 2.252 142 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 142 I C 2.378 178.114 176.117 -0.635 0.000 1.102 142 I CA 0.650 61.563 61.300 -0.645 0.000 1.385 142 I CB -1.060 36.349 38.000 -0.985 0.000 1.064 142 I HN -0.110 nan 8.210 nan 0.000 0.414 143 A N 0.922 123.453 122.820 -0.482 0.000 1.908 143 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 143 A C 2.571 180.091 177.584 -0.107 0.000 1.181 143 A CA 2.084 53.953 52.037 -0.281 0.000 0.627 143 A CB -0.786 18.106 19.000 -0.179 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.445 144 A N -0.456 122.302 122.820 -0.104 0.000 1.902 144 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 144 A C 2.082 179.667 177.584 0.003 0.000 1.181 144 A CA 2.365 54.380 52.037 -0.037 0.000 0.623 144 A CB -0.379 18.600 19.000 -0.035 0.000 0.818 144 A HN 0.428 nan 8.150 nan 0.000 0.443 145 K N -1.227 119.162 120.400 -0.018 0.000 2.097 145 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 145 K C 1.709 178.417 176.600 0.180 0.000 1.050 145 K CA 1.219 57.536 56.287 0.049 0.000 0.938 145 K CB -0.565 31.944 32.500 0.014 0.000 0.718 145 K HN 0.455 nan 8.250 nan 0.000 0.442 146 Y N 1.259 121.572 120.300 0.021 0.000 2.128 146 Y HA -0.185 4.363 4.550 -0.003 0.000 0.284 146 Y C 2.209 178.140 175.900 0.052 0.000 1.154 146 Y CA 1.370 59.519 58.100 0.081 0.000 1.149 146 Y CB -0.692 37.812 38.460 0.073 0.000 0.976 146 Y HN 0.151 nan 8.280 nan 0.000 0.505 147 K N 0.542 121.048 120.400 0.178 0.000 2.032 147 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 147 K C 1.848 178.489 176.600 0.069 0.000 1.048 147 K CA 2.011 58.346 56.287 0.081 0.000 0.927 147 K CB -0.129 32.395 32.500 0.040 0.000 0.712 147 K HN 0.351 nan 8.250 nan 0.000 0.441 148 E N 0.299 120.542 120.200 0.072 0.000 2.153 148 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 148 E C 1.787 178.423 176.600 0.059 0.000 0.988 148 E CA 1.013 57.446 56.400 0.055 0.000 0.811 148 E CB 0.022 29.752 29.700 0.049 0.000 0.746 148 E HN 0.323 nan 8.360 nan 0.000 0.466 149 L N -0.673 120.602 121.223 0.087 0.000 2.554 149 L HA 0.145 4.484 4.340 -0.001 0.000 0.226 149 L C 1.335 178.240 176.870 0.058 0.000 1.137 149 L CA 0.378 55.261 54.840 0.072 0.000 0.863 149 L CB 0.118 42.233 42.059 0.093 0.000 0.985 149 L HN 0.293 nan 8.230 nan 0.000 0.451 150 G N -0.765 108.075 108.800 0.067 0.000 2.132 150 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.234 150 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.234 150 G C -0.160 174.791 174.900 0.085 0.000 0.989 150 G CA -0.287 44.844 45.100 0.052 0.000 0.676 150 G HN 0.243 nan 8.290 nan 0.000 0.522 151 Y N 0.959 121.210 120.300 -0.081 0.000 2.331 151 Y HA 0.578 5.130 4.550 0.002 0.000 0.338 151 Y C 1.275 177.108 175.900 -0.111 0.000 0.992 151 Y CA -0.409 57.595 58.100 -0.161 0.000 1.121 151 Y CB 1.447 39.694 38.460 -0.356 0.000 1.184 151 Y HN 0.179 nan 8.280 nan 0.000 0.469 152 Q N 4.624 124.133 119.800 -0.484 0.000 2.124 152 Q HA 0.122 4.461 4.340 -0.001 0.000 0.202 152 Q C 0.913 176.527 176.000 -0.642 0.000 0.977 152 Q CA 1.266 56.800 55.803 -0.448 0.000 0.850 152 Q CB -0.282 28.268 28.738 -0.314 0.000 0.901 152 Q HN 1.146 nan 8.270 nan 0.000 0.429 153 G N 0.000 107.915 108.800 -1.475 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.555 45.100 -0.908 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925