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 1pq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFSDXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 Q N 0.900 120.712 119.800 0.019 0.000 2.079 3 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 3 Q C 1.996 177.997 176.000 0.002 0.000 0.974 3 Q CA 2.280 58.088 55.803 0.009 0.000 0.840 3 Q CB -0.352 28.390 28.738 0.005 0.000 0.898 3 Q HN 0.895 nan 8.270 nan 0.000 0.430 4 S N -0.074 115.629 115.700 0.004 0.000 2.383 4 S HA -0.134 4.337 4.470 0.000 0.000 0.227 4 S C 1.511 176.097 174.600 -0.023 0.000 1.026 4 S CA 1.324 59.512 58.200 -0.019 0.000 0.981 4 S CB -0.593 62.598 63.200 -0.014 0.000 0.818 4 S HN 0.446 nan 8.310 nan 0.000 0.472 5 N N 1.071 119.789 118.700 0.029 0.000 2.058 5 N HA -0.037 4.703 4.740 0.000 0.000 0.191 5 N C 2.159 177.709 175.510 0.066 0.000 1.037 5 N CA 0.853 53.948 53.050 0.076 0.000 0.848 5 N CB -0.137 38.430 38.487 0.133 0.000 1.021 5 N HN 0.200 nan 8.380 nan 0.000 0.422 6 R N 1.705 122.231 120.500 0.043 0.000 2.127 6 R HA -0.127 4.213 4.340 0.000 0.000 0.238 6 R C 1.838 178.122 176.300 -0.026 0.000 1.134 6 R CA 1.177 57.289 56.100 0.020 0.000 0.975 6 R CB -0.269 30.037 30.300 0.010 0.000 0.865 6 R HN 0.440 nan 8.270 nan 0.000 0.447 7 E N 0.158 120.336 120.200 -0.037 0.000 2.072 7 E HA -0.129 4.221 4.350 0.000 0.000 0.190 7 E C 2.125 178.673 176.600 -0.086 0.000 0.982 7 E CA 0.531 56.889 56.400 -0.070 0.000 0.803 7 E CB -0.021 29.641 29.700 -0.064 0.000 0.755 7 E HN 0.243 nan 8.360 nan 0.000 0.453 8 L N 0.495 121.668 121.223 -0.084 0.000 2.017 8 L HA -0.163 4.177 4.340 0.000 0.000 0.208 8 L C 2.407 179.279 176.870 0.003 0.000 1.073 8 L CA 1.026 55.791 54.840 -0.124 0.000 0.745 8 L CB -0.203 41.718 42.059 -0.230 0.000 0.894 8 L HN 0.143 nan 8.230 nan 0.000 0.432 9 V N -0.583 119.405 119.914 0.124 0.000 2.255 9 V HA -0.292 3.829 4.120 0.000 0.000 0.247 9 V C 2.479 178.603 176.094 0.051 0.000 1.051 9 V CA 1.741 64.180 62.300 0.233 0.000 1.018 9 V CB -0.353 31.573 31.823 0.171 0.000 0.641 9 V HN 0.263 nan 8.190 nan 0.000 0.445 10 V N 0.437 120.259 119.914 -0.153 0.000 2.392 10 V HA -0.315 3.805 4.120 0.000 0.000 0.249 10 V C 2.239 178.151 176.094 -0.304 0.000 1.059 10 V CA 2.457 64.472 62.300 -0.475 0.000 1.051 10 V CB -0.723 30.776 31.823 -0.539 0.000 0.658 10 V HN 0.693 nan 8.190 nan 0.000 0.455 11 D N -0.661 119.656 120.400 -0.139 0.000 2.097 11 D HA -0.221 4.420 4.640 0.000 0.000 0.197 11 D C 1.948 178.239 176.300 -0.016 0.000 0.984 11 D CA 1.273 55.218 54.000 -0.092 0.000 0.826 11 D CB -0.167 40.572 40.800 -0.102 0.000 0.973 11 D HN 0.374 nan 8.370 nan 0.000 0.460 12 F N 0.628 120.530 119.950 -0.079 0.000 2.134 12 F HA -0.055 4.472 4.527 0.000 0.000 0.299 12 F C 1.851 177.735 175.800 0.141 0.000 1.097 12 F CA 1.213 59.215 58.000 0.003 0.000 1.264 12 F CB -0.104 38.865 39.000 -0.052 0.000 1.001 12 F HN -0.006 nan 8.300 nan 0.000 0.479 13 L N -0.859 120.499 121.223 0.226 0.000 2.056 13 L HA -0.211 4.129 4.340 0.000 0.000 0.207 13 L C 2.533 179.537 176.870 0.224 0.000 1.078 13 L CA 1.362 56.340 54.840 0.231 0.000 0.749 13 L CB -1.068 41.189 42.059 0.329 0.000 0.901 13 L HN 0.052 nan 8.230 nan 0.000 0.433 14 S N -0.867 114.961 115.700 0.214 0.000 2.370 14 S HA -0.250 4.221 4.470 0.000 0.000 0.226 14 S C 1.889 176.540 174.600 0.085 0.000 1.033 14 S CA 1.423 59.793 58.200 0.283 0.000 1.011 14 S CB -0.456 62.816 63.200 0.121 0.000 0.852 14 S HN 0.417 nan 8.310 nan 0.000 0.457 15 Y N 2.380 122.588 120.300 -0.153 0.000 2.181 15 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 15 Y C 2.119 177.910 175.900 -0.182 0.000 1.146 15 Y CA 1.490 59.457 58.100 -0.222 0.000 1.164 15 Y CB -0.135 38.147 38.460 -0.297 0.000 0.982 15 Y HN -0.024 nan 8.280 nan 0.000 0.515 16 K N 0.359 120.622 120.400 -0.229 0.000 2.057 16 K HA -0.082 4.239 4.320 0.000 0.000 0.206 16 K C 2.187 178.759 176.600 -0.047 0.000 1.050 16 K CA 1.376 57.528 56.287 -0.224 0.000 0.935 16 K CB -0.695 31.717 32.500 -0.146 0.000 0.715 16 K HN 0.420 nan 8.250 nan 0.000 0.439 17 L N 0.588 121.860 121.223 0.082 0.000 2.056 17 L HA -0.164 4.176 4.340 0.000 0.000 0.207 17 L C 2.665 179.699 176.870 0.272 0.000 1.078 17 L CA 1.137 56.117 54.840 0.234 0.000 0.749 17 L CB -0.512 41.714 42.059 0.280 0.000 0.901 17 L HN 0.154 nan 8.230 nan 0.000 0.433 18 S N -0.397 115.420 115.700 0.194 0.000 2.343 18 S HA -0.308 4.162 4.470 0.000 0.000 0.219 18 S C 2.034 176.634 174.600 -0.001 0.000 1.033 18 S CA 1.788 60.085 58.200 0.163 0.000 1.014 18 S CB -0.260 62.843 63.200 -0.161 0.000 0.915 18 S HN 0.479 nan 8.310 nan 0.000 0.435 19 Q N 0.171 119.856 119.800 -0.192 0.000 2.248 19 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 19 Q C 1.217 177.165 176.000 -0.087 0.000 0.984 19 Q CA 1.403 57.069 55.803 -0.228 0.000 0.875 19 Q CB -0.057 28.401 28.738 -0.467 0.000 0.910 19 Q HN 0.504 nan 8.270 nan 0.000 0.433 20 K N -1.464 118.936 120.400 0.001 0.000 2.372 20 K HA 0.170 4.490 4.320 0.000 0.000 0.200 20 K C 0.510 177.050 176.600 -0.099 0.000 1.022 20 K CA 0.424 56.738 56.287 0.045 0.000 1.125 20 K CB 0.900 33.535 32.500 0.224 0.000 0.855 20 K HN 0.384 nan 8.250 nan 0.000 0.524 21 G N 0.850 109.593 108.800 -0.094 0.000 2.157 21 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 21 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 21 G C -0.313 174.399 174.900 -0.313 0.000 0.982 21 G CA -0.101 44.868 45.100 -0.218 0.000 0.650 21 G HN 0.226 nan 8.290 nan 0.000 0.527 22 Y N 0.477 120.803 120.300 0.044 0.000 2.519 22 Y HA 0.748 5.299 4.550 0.000 0.000 0.324 22 Y C 0.994 176.906 175.900 0.020 0.000 1.214 22 Y CA -0.225 57.882 58.100 0.012 0.000 1.260 22 Y CB 1.355 39.820 38.460 0.008 0.000 1.311 22 Y HN 0.169 nan 8.280 nan 0.000 0.505 23 S N 0.332 116.068 115.700 0.061 0.000 2.617 23 S HA 0.205 4.676 4.470 0.000 0.000 0.269 23 S C -0.380 174.162 174.600 -0.097 0.000 1.292 23 S CA -0.554 57.491 58.200 -0.259 0.000 1.010 23 S CB 0.221 63.218 63.200 -0.337 0.000 0.944 23 S HN 0.736 nan 8.310 nan 0.000 0.536 24 W N 1.575 122.873 121.300 -0.003 0.000 2.499 24 W HA 0.489 5.150 4.660 0.000 0.000 0.362 24 W C 0.856 177.359 176.519 -0.025 0.000 0.945 24 W CA -0.387 56.964 57.345 0.009 0.000 1.721 24 W CB -0.887 28.678 29.460 0.176 0.000 1.156 24 W HN 0.481 nan 8.180 nan 0.000 0.547 25 S N 1.080 116.542 115.700 -0.396 0.000 2.447 25 S HA -0.185 4.285 4.470 0.000 0.000 0.233 25 S C 1.778 176.279 174.600 -0.166 0.000 1.006 25 S CA 1.080 59.138 58.200 -0.238 0.000 0.957 25 S CB -0.201 62.819 63.200 -0.300 0.000 0.773 25 S HN 0.283 nan 8.310 nan 0.000 0.507 26 Q N 0.154 119.768 119.800 -0.311 0.000 2.561 26 Q HA 0.050 4.390 4.340 0.000 0.000 0.217 26 Q C 0.759 176.568 176.000 -0.319 0.000 0.980 26 Q CA 0.666 56.266 55.803 -0.339 0.000 0.927 26 Q CB -0.405 28.074 28.738 -0.431 0.000 0.980 26 Q HN 0.537 nan 8.270 nan 0.000 0.525 27 F N -0.450 119.511 119.950 0.018 0.000 2.202 27 F HA 0.021 4.548 4.527 0.000 0.000 0.279 27 F C 2.517 178.329 175.800 0.019 0.000 1.077 27 F CA 0.633 58.648 58.000 0.025 0.000 1.193 27 F CB -1.121 37.920 39.000 0.068 0.000 1.090 27 F HN -0.038 nan 8.300 nan 0.000 0.516 28 S N -0.115 115.738 115.700 0.255 0.000 2.436 28 S HA -0.025 4.445 4.470 0.000 0.000 0.208 28 S C 1.025 175.671 174.600 0.076 0.000 1.063 28 S CA 1.118 59.403 58.200 0.141 0.000 1.120 28 S CB -1.136 62.143 63.200 0.132 0.000 1.053 28 S HN 0.314 nan 8.310 nan 0.000 0.407 82 P HA 0.058 nan 4.420 nan 0.000 0.281 82 P C 0.436 177.733 177.300 -0.004 0.000 1.274 82 P CA 0.192 63.299 63.100 0.012 0.000 0.794 82 P CB 0.863 32.565 31.700 0.004 0.000 1.201 83 M N -0.737 118.846 119.600 -0.028 0.000 2.552 83 M HA 0.174 4.654 4.480 0.000 0.000 0.264 83 M C 1.972 178.229 176.300 -0.072 0.000 1.159 83 M CA 1.502 56.762 55.300 -0.066 0.000 1.176 83 M CB -1.132 31.427 32.600 -0.069 0.000 1.327 83 M HN 0.436 nan 8.290 nan 0.000 0.481 84 A N 0.314 123.103 122.820 -0.051 0.000 1.883 84 A HA -0.015 4.305 4.320 0.000 0.000 0.217 84 A C 2.321 179.876 177.584 -0.048 0.000 1.186 84 A CA 2.136 54.141 52.037 -0.054 0.000 0.624 84 A CB -1.447 17.529 19.000 -0.040 0.000 0.822 84 A HN 0.607 nan 8.150 nan 0.000 0.444 85 A N -0.730 122.075 122.820 -0.025 0.000 1.972 85 A HA 0.051 4.371 4.320 0.000 0.000 0.219 85 A C 2.223 179.814 177.584 0.012 0.000 1.169 85 A CA 1.739 53.772 52.037 -0.007 0.000 0.635 85 A CB -0.791 18.214 19.000 0.009 0.000 0.810 85 A HN 0.382 nan 8.150 nan 0.000 0.446 86 V N 0.137 120.054 119.914 0.005 0.000 2.270 86 V HA -0.263 3.857 4.120 0.000 0.000 0.245 86 V C 2.408 178.477 176.094 -0.042 0.000 1.043 86 V CA 2.300 64.616 62.300 0.027 0.000 1.014 86 V CB -0.748 31.001 31.823 -0.124 0.000 0.645 86 V HN 0.538 nan 8.190 nan 0.000 0.447 87 K N -0.121 120.203 120.400 -0.126 0.000 2.044 87 K HA -0.298 4.022 4.320 0.000 0.000 0.210 87 K C 2.304 178.826 176.600 -0.130 0.000 1.049 87 K CA 1.981 58.175 56.287 -0.154 0.000 0.927 87 K CB -0.270 32.140 32.500 -0.151 0.000 0.713 87 K HN 0.334 nan 8.250 nan 0.000 0.443 88 Q N 0.917 120.656 119.800 -0.101 0.000 2.050 88 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 88 Q C 1.907 177.870 176.000 -0.062 0.000 0.980 88 Q CA 2.011 57.748 55.803 -0.109 0.000 0.840 88 Q CB -0.372 28.322 28.738 -0.073 0.000 0.898 88 Q HN 0.309 nan 8.270 nan 0.000 0.424 89 A N -0.030 122.792 122.820 0.002 0.000 1.933 89 A HA -0.139 4.181 4.320 0.000 0.000 0.218 89 A C 1.993 179.644 177.584 0.112 0.000 1.175 89 A CA 1.505 53.559 52.037 0.028 0.000 0.628 89 A CB -0.740 18.261 19.000 0.001 0.000 0.814 89 A HN 0.457 nan 8.150 nan 0.000 0.444 90 L N -0.225 121.107 121.223 0.182 0.000 2.072 90 L HA -0.044 4.296 4.340 0.000 0.000 0.205 90 L C 2.436 179.395 176.870 0.149 0.000 1.079 90 L CA 1.676 56.606 54.840 0.151 0.000 0.752 90 L CB -0.598 41.367 42.059 -0.156 0.000 0.906 90 L HN 0.339 nan 8.230 nan 0.000 0.436 91 R N -0.420 120.064 120.500 -0.026 0.000 2.091 91 R HA -0.192 4.148 4.340 0.000 0.000 0.238 91 R C 2.133 178.426 176.300 -0.012 0.000 1.136 91 R CA 1.831 57.764 56.100 -0.278 0.000 0.959 91 R CB -0.386 29.337 30.300 -0.962 0.000 0.856 91 R HN 0.501 nan 8.270 nan 0.000 0.437 92 E N 0.390 120.602 120.200 0.020 0.000 2.072 92 E HA -0.143 4.207 4.350 0.000 0.000 0.191 92 E C 2.083 178.809 176.600 0.210 0.000 0.985 92 E CA 1.107 57.572 56.400 0.109 0.000 0.801 92 E CB -0.089 29.655 29.700 0.073 0.000 0.750 92 E HN 0.365 nan 8.360 nan 0.000 0.452 93 A N 0.980 123.931 122.820 0.217 0.000 1.902 93 A HA -0.129 4.192 4.320 0.000 0.000 0.217 93 A C 2.400 180.198 177.584 0.356 0.000 1.181 93 A CA 1.784 53.980 52.037 0.265 0.000 0.623 93 A CB -1.197 17.787 19.000 -0.027 0.000 0.818 93 A HN 0.378 nan 8.150 nan 0.000 0.443 94 G N -0.249 108.796 108.800 0.409 0.000 2.418 94 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 94 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 94 G C 1.178 176.400 174.900 0.536 0.000 1.158 94 G CA 1.207 46.656 45.100 0.581 0.000 0.771 94 G HN 0.465 nan 8.290 nan 0.000 0.545 95 D N 0.484 121.132 120.400 0.413 0.000 2.097 95 D HA -0.093 4.547 4.640 0.000 0.000 0.195 95 D C 2.363 178.826 176.300 0.272 0.000 0.989 95 D CA 1.475 55.665 54.000 0.316 0.000 0.827 95 D CB -0.287 40.669 40.800 0.260 0.000 0.966 95 D HN 0.427 nan 8.370 nan 0.000 0.456 96 E N 0.642 121.007 120.200 0.274 0.000 2.058 96 E HA -0.208 4.143 4.350 0.000 0.000 0.194 96 E C 2.019 178.770 176.600 0.251 0.000 0.997 96 E CA 0.983 57.520 56.400 0.228 0.000 0.801 96 E CB -0.787 29.062 29.700 0.248 0.000 0.746 96 E HN 0.327 nan 8.360 nan 0.000 0.450 97 F N 1.242 121.332 119.950 0.233 0.000 2.102 97 F HA -0.092 4.435 4.527 0.001 0.000 0.298 97 F C 1.955 177.897 175.800 0.237 0.000 1.105 97 F CA 2.081 60.244 58.000 0.271 0.000 1.239 97 F CB -0.197 39.018 39.000 0.358 0.000 0.991 97 F HN 0.063 nan 8.300 nan 0.000 0.474 98 E N 0.402 120.772 120.200 0.283 0.000 2.338 98 E HA -0.141 4.210 4.350 0.000 0.000 0.197 98 E C 2.215 178.810 176.600 -0.008 0.000 1.007 98 E CA 0.745 57.217 56.400 0.120 0.000 0.849 98 E CB -0.175 29.706 29.700 0.302 0.000 0.774 98 E HN 0.510 nan 8.360 nan 0.000 0.506 99 L N 0.651 121.870 121.223 -0.007 0.000 2.156 99 L HA -0.108 4.232 4.340 0.000 0.000 0.208 99 L C 2.515 179.303 176.870 -0.136 0.000 1.095 99 L CA 1.038 55.854 54.840 -0.040 0.000 0.770 99 L CB -0.168 41.888 42.059 -0.005 0.000 0.914 99 L HN 0.161 nan 8.230 nan 0.000 0.439 100 R N -1.658 118.677 120.500 -0.276 0.000 2.206 100 R HA -0.000 4.340 4.340 0.000 0.000 0.198 100 R C -0.249 175.723 176.300 -0.546 0.000 0.986 100 R CA 0.181 56.017 56.100 -0.441 0.000 1.029 100 R CB -0.040 29.900 30.300 -0.601 0.000 0.966 100 R HN 0.066 nan 8.270 nan 0.000 0.487 101 Y N 1.429 121.514 120.300 -0.359 0.000 2.388 101 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 101 Y C 0.232 175.942 175.900 -0.318 0.000 0.963 101 Y CA -1.392 56.462 58.100 -0.410 0.000 1.240 101 Y CB 1.732 39.756 38.460 -0.728 0.000 1.118 101 Y HN -0.085 nan 8.280 nan 0.000 0.484 102 R N 0.333 120.803 120.500 -0.050 0.000 2.365 102 R HA 0.237 4.577 4.340 0.000 0.000 0.223 102 R C 1.249 177.527 176.300 -0.035 0.000 0.899 102 R CA 0.008 56.087 56.100 -0.035 0.000 1.059 102 R CB 0.092 30.381 30.300 -0.018 0.000 1.086 102 R HN 0.420 nan 8.270 nan 0.000 0.522 103 R N 1.448 121.908 120.500 -0.065 0.000 2.369 103 R HA 0.138 4.478 4.340 0.000 0.000 0.200 103 R C 0.439 176.695 176.300 -0.073 0.000 1.046 103 R CA 0.619 56.684 56.100 -0.058 0.000 1.057 103 R CB -0.242 30.022 30.300 -0.060 0.000 0.888 103 R HN 0.187 nan 8.270 nan 0.000 0.474 104 A N 1.528 124.276 122.820 -0.122 0.000 2.580 104 A HA -0.240 4.081 4.320 0.000 0.000 0.302 104 A C -0.023 177.642 177.584 0.134 0.000 1.494 104 A CA 0.982 52.998 52.037 -0.034 0.000 0.822 104 A CB -2.127 16.957 19.000 0.140 0.000 1.016 104 A HN 0.600 nan 8.150 nan 0.000 0.429 105 F N -2.561 117.504 119.950 0.190 0.000 3.039 105 F HA -0.281 4.246 4.527 0.001 0.000 0.287 105 F C 1.460 177.362 175.800 0.169 0.000 0.956 105 F CA 0.779 58.894 58.000 0.192 0.000 0.971 105 F CB -2.706 36.523 39.000 0.382 0.000 0.943 105 F HN 0.324 nan 8.300 nan 0.000 0.766 106 S N -0.444 115.371 115.700 0.192 0.000 2.365 106 S HA -0.264 4.207 4.470 0.000 0.000 0.225 106 S C 1.617 176.308 174.600 0.153 0.000 1.039 106 S CA 1.950 60.242 58.200 0.153 0.000 1.033 106 S CB -0.191 63.060 63.200 0.086 0.000 0.887 106 S HN 0.696 nan 8.310 nan 0.000 0.447 107 D N 1.337 121.812 120.400 0.126 0.000 2.084 107 D HA -0.054 4.586 4.640 0.000 0.000 0.194 107 D C 1.818 178.187 176.300 0.115 0.000 0.990 107 D CA 0.653 54.710 54.000 0.095 0.000 0.826 107 D CB -0.381 40.451 40.800 0.053 0.000 0.971 107 D HN 0.119 nan 8.370 nan 0.000 0.453 108 L N 0.776 122.082 121.223 0.139 0.000 2.012 108 L HA -0.152 4.188 4.340 0.000 0.000 0.210 108 L C 2.664 179.685 176.870 0.251 0.000 1.073 108 L CA 1.930 56.829 54.840 0.099 0.000 0.748 108 L CB -1.394 40.610 42.059 -0.091 0.000 0.891 108 L HN 0.264 nan 8.230 nan 0.000 0.431 109 T N -4.837 109.947 114.554 0.382 0.000 2.833 109 T HA -0.150 4.201 4.350 0.000 0.000 0.269 109 T C 2.029 176.866 174.700 0.228 0.000 1.054 109 T CA 1.485 63.779 62.100 0.322 0.000 1.135 109 T CB -0.545 68.476 68.868 0.254 0.000 0.869 109 T HN 0.229 nan 8.240 nan 0.000 0.466 110 S N 1.898 117.716 115.700 0.196 0.000 2.356 110 S HA -0.132 4.338 4.470 0.000 0.000 0.223 110 S C 2.282 177.021 174.600 0.232 0.000 1.032 110 S CA 1.284 59.589 58.200 0.175 0.000 1.005 110 S CB -0.462 62.809 63.200 0.118 0.000 0.867 110 S HN 0.651 nan 8.310 nan 0.000 0.449 111 Q N 0.380 120.289 119.800 0.181 0.000 2.135 111 Q HA -0.035 4.306 4.340 0.000 0.000 0.204 111 Q C 2.158 178.285 176.000 0.211 0.000 0.981 111 Q CA 0.974 56.883 55.803 0.176 0.000 0.856 111 Q CB -0.252 28.532 28.738 0.075 0.000 0.902 111 Q HN 0.453 nan 8.270 nan 0.000 0.425 112 L N 0.447 121.757 121.223 0.145 0.000 2.162 112 L HA -0.054 4.286 4.340 0.000 0.000 0.205 112 L C 0.224 176.930 176.870 -0.273 0.000 1.086 112 L CA 0.311 55.140 54.840 -0.017 0.000 0.778 112 L CB -0.297 41.839 42.059 0.129 0.000 0.928 112 L HN 0.529 nan 8.230 nan 0.000 0.446 113 H N 0.058 119.194 119.070 0.109 0.000 2.262 113 H HA -0.251 4.305 4.556 0.000 0.000 0.319 113 H C -0.016 175.370 175.328 0.097 0.000 0.947 113 H CA 0.310 56.411 56.048 0.088 0.000 1.060 113 H CB -2.580 27.222 29.762 0.067 0.000 1.605 113 H HN 0.393 nan 8.280 nan 0.000 0.346 114 I N 2.046 122.655 120.570 0.065 0.000 2.710 114 I HA 0.080 4.251 4.170 0.000 0.000 0.286 114 I C 0.859 177.020 176.117 0.074 0.000 1.181 114 I CA 1.289 62.632 61.300 0.071 0.000 1.430 114 I CB 0.564 38.628 38.000 0.106 0.000 1.367 114 I HN 0.801 nan 8.210 nan 0.000 0.577 115 T N 3.136 117.736 114.554 0.078 0.000 2.812 115 T HA 0.468 4.818 4.350 0.000 0.000 0.294 115 T C -2.328 172.409 174.700 0.062 0.000 1.159 115 T CA -1.292 60.848 62.100 0.066 0.000 1.008 115 T CB 1.588 70.506 68.868 0.083 0.000 1.289 115 T HN 0.278 nan 8.240 nan 0.000 0.514 116 P HA 0.141 nan 4.420 nan 0.000 0.231 116 P C 1.365 178.707 177.300 0.069 0.000 1.158 116 P CA 0.775 63.893 63.100 0.030 0.000 0.763 116 P CB -0.266 31.441 31.700 0.011 0.000 0.805 117 G N -1.629 107.221 108.800 0.084 0.000 2.662 117 G HA2 -0.039 3.921 3.960 0.000 0.000 0.212 117 G HA3 -0.039 3.921 3.960 0.000 0.000 0.212 117 G C 0.459 175.436 174.900 0.128 0.000 1.141 117 G CA 0.114 45.271 45.100 0.095 0.000 0.797 117 G HN 0.160 nan 8.290 nan 0.000 0.531 118 T N 1.719 116.367 114.554 0.156 0.000 2.946 118 T HA 0.412 4.763 4.350 0.000 0.000 0.312 118 T C 0.452 175.313 174.700 0.268 0.000 1.066 118 T CA 0.511 62.722 62.100 0.186 0.000 1.138 118 T CB 1.224 70.242 68.868 0.249 0.000 1.014 118 T HN 0.371 nan 8.240 nan 0.000 0.544 119 A N 2.205 125.078 122.820 0.088 0.000 2.311 119 A HA 0.557 4.877 4.320 0.000 0.000 0.334 119 A C 0.781 178.129 177.584 -0.393 0.000 1.139 119 A CA -0.857 51.185 52.037 0.009 0.000 0.830 119 A CB 0.374 19.384 19.000 0.017 0.000 1.234 119 A HN 0.910 nan 8.150 nan 0.000 0.483 120 Y N 0.625 120.516 120.300 -0.683 0.000 2.114 120 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 120 Y C 2.210 177.845 175.900 -0.442 0.000 1.165 120 Y CA 2.949 60.403 58.100 -1.078 0.000 1.148 120 Y CB -0.307 37.728 38.460 -0.708 0.000 0.972 120 Y HN 0.768 nan 8.280 nan 0.000 0.504 121 Q N -0.015 119.598 119.800 -0.312 0.000 2.173 121 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 121 Q C 2.481 178.324 176.000 -0.263 0.000 0.989 121 Q CA 2.204 57.859 55.803 -0.247 0.000 0.872 121 Q CB -0.722 27.969 28.738 -0.077 0.000 0.909 121 Q HN 0.432 nan 8.270 nan 0.000 0.420 122 S N -0.249 115.313 115.700 -0.231 0.000 2.383 122 S HA -0.071 4.399 4.470 0.000 0.000 0.227 122 S C 1.462 175.964 174.600 -0.163 0.000 1.026 122 S CA 0.825 58.929 58.200 -0.159 0.000 0.981 122 S CB -0.351 62.783 63.200 -0.110 0.000 0.818 122 S HN 0.455 nan 8.310 nan 0.000 0.472 123 F N 2.573 122.268 119.950 -0.424 0.000 2.075 123 F HA -0.096 4.431 4.527 0.001 0.000 0.297 123 F C 2.375 177.996 175.800 -0.298 0.000 1.113 123 F CA 1.893 59.704 58.000 -0.316 0.000 1.218 123 F CB -0.507 38.209 39.000 -0.474 0.000 0.984 123 F HN 0.210 nan 8.300 nan 0.000 0.472 124 E N -0.178 119.754 120.200 -0.446 0.000 2.085 124 E HA -0.299 4.051 4.350 0.000 0.000 0.194 124 E C 2.176 178.658 176.600 -0.196 0.000 0.994 124 E CA 1.712 57.942 56.400 -0.283 0.000 0.801 124 E CB -0.283 29.220 29.700 -0.328 0.000 0.743 124 E HN 0.643 nan 8.360 nan 0.000 0.453 125 Q N -0.206 119.466 119.800 -0.212 0.000 2.119 125 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 125 Q C 2.338 178.223 176.000 -0.191 0.000 0.972 125 Q CA 1.472 57.179 55.803 -0.160 0.000 0.847 125 Q CB 0.205 28.868 28.738 -0.124 0.000 0.903 125 Q HN 0.237 nan 8.270 nan 0.000 0.433 126 V N 0.036 119.806 119.914 -0.240 0.000 2.358 126 V HA -0.203 3.917 4.120 0.000 0.000 0.246 126 V C 2.189 178.030 176.094 -0.422 0.000 1.047 126 V CA 1.308 63.447 62.300 -0.268 0.000 1.035 126 V CB -0.314 31.393 31.823 -0.194 0.000 0.658 126 V HN 0.176 nan 8.190 nan 0.000 0.452 127 V N 0.566 120.141 119.914 -0.565 0.000 2.427 127 V HA -0.211 3.909 4.120 0.000 0.000 0.248 127 V C 2.294 178.201 176.094 -0.312 0.000 1.051 127 V CA 1.794 63.705 62.300 -0.648 0.000 1.048 127 V CB -0.956 30.267 31.823 -1.000 0.000 0.666 127 V HN 0.557 nan 8.190 nan 0.000 0.456 128 N N 0.301 118.923 118.700 -0.129 0.000 2.258 128 N HA -0.227 4.513 4.740 0.000 0.000 0.187 128 N C 1.827 177.290 175.510 -0.079 0.000 1.012 128 N CA 1.428 54.488 53.050 0.017 0.000 0.870 128 N CB -0.310 38.135 38.487 -0.071 0.000 0.977 128 N HN 0.534 nan 8.380 nan 0.000 0.434 129 E N 0.439 120.522 120.200 -0.194 0.000 2.130 129 E HA -0.112 4.238 4.350 0.000 0.000 0.196 129 E C 1.573 178.004 176.600 -0.282 0.000 0.998 129 E CA 0.634 56.905 56.400 -0.216 0.000 0.806 129 E CB -0.227 29.326 29.700 -0.245 0.000 0.738 129 E HN 0.135 nan 8.360 nan 0.000 0.459 130 L N -0.762 120.194 121.223 -0.445 0.000 2.201 130 L HA -0.051 4.289 4.340 0.000 0.000 0.212 130 L C 0.821 177.183 176.870 -0.845 0.000 1.105 130 L CA 1.322 55.739 54.840 -0.706 0.000 0.775 130 L CB -0.296 41.134 42.059 -1.048 0.000 0.913 130 L HN 0.143 nan 8.230 nan 0.000 0.440 131 F N -1.704 118.130 119.950 -0.194 0.000 2.850 131 F HA 0.256 4.784 4.527 0.001 0.000 0.306 131 F C 1.599 177.299 175.800 -0.167 0.000 1.162 131 F CA -0.452 57.433 58.000 -0.191 0.000 1.327 131 F CB -0.260 38.616 39.000 -0.207 0.000 0.953 131 F HN -0.182 nan 8.300 nan 0.000 0.507 132 R N 0.272 120.733 120.500 -0.065 0.000 2.152 132 R HA -0.079 4.262 4.340 0.000 0.000 0.232 132 R C 0.519 176.789 176.300 -0.049 0.000 1.117 132 R CA 1.030 57.094 56.100 -0.061 0.000 0.981 132 R CB -0.348 29.904 30.300 -0.080 0.000 0.870 132 R HN 0.284 nan 8.270 nan 0.000 0.451 133 D N -0.222 120.146 120.400 -0.054 0.000 2.463 133 D HA 0.247 4.888 4.640 0.000 0.000 0.224 133 D C 0.526 176.795 176.300 -0.050 0.000 1.174 133 D CA 0.511 54.483 54.000 -0.048 0.000 0.829 133 D CB 0.627 41.397 40.800 -0.050 0.000 0.993 133 D HN 0.240 nan 8.370 nan 0.000 0.497 134 G N 0.021 108.799 108.800 -0.037 0.000 2.710 134 G HA2 -0.206 3.754 3.960 0.000 0.000 0.668 134 G HA3 -0.206 3.754 3.960 0.000 0.000 0.668 134 G C -0.373 174.461 174.900 -0.109 0.000 1.320 134 G CA -0.812 44.241 45.100 -0.078 0.000 0.860 134 G HN 0.074 nan 8.290 nan 0.000 0.538 135 V N 1.620 121.310 119.914 -0.374 0.000 2.732 135 V HA 0.615 4.735 4.120 0.000 0.000 0.297 135 V C 0.497 175.908 176.094 -1.139 0.000 1.060 135 V CA -0.417 61.480 62.300 -0.672 0.000 1.038 135 V CB 1.574 32.773 31.823 -1.042 0.000 1.003 135 V HN 0.841 nan 8.190 nan 0.000 0.481 136 N N 1.151 119.339 118.700 -0.854 0.000 2.416 136 N HA 0.354 5.094 4.740 0.000 0.000 0.276 136 N C 0.140 175.386 175.510 -0.441 0.000 1.261 136 N CA -0.701 51.930 53.050 -0.697 0.000 0.790 136 N CB 1.783 40.154 38.487 -0.193 0.000 1.554 136 N HN 0.634 nan 8.380 nan 0.000 0.481 137 W N 0.684 121.991 121.300 0.012 0.000 2.355 137 W HA -0.001 4.659 4.660 0.000 0.000 0.309 137 W C 2.134 178.817 176.519 0.273 0.000 1.206 137 W CA 0.944 58.471 57.345 0.304 0.000 1.284 137 W CB -0.248 29.572 29.460 0.600 0.000 1.145 137 W HN 0.742 nan 8.180 nan 0.000 0.502 138 G N 0.458 109.555 108.800 0.495 0.000 2.442 138 G HA2 -0.255 3.706 3.960 0.000 0.000 0.219 138 G HA3 -0.255 3.706 3.960 0.000 0.000 0.219 138 G C 1.461 176.474 174.900 0.189 0.000 1.141 138 G CA 0.911 46.239 45.100 0.381 0.000 0.763 138 G HN 0.203 nan 8.290 nan 0.000 0.554 139 R N -0.330 120.217 120.500 0.078 0.000 2.115 139 R HA 0.167 4.507 4.340 0.000 0.000 0.226 139 R C 2.508 178.847 176.300 0.064 0.000 1.100 139 R CA 0.615 56.668 56.100 -0.079 0.000 0.980 139 R CB -0.270 29.886 30.300 -0.241 0.000 0.875 139 R HN 0.376 nan 8.270 nan 0.000 0.445 140 I N 0.082 120.787 120.570 0.225 0.000 2.315 140 I HA -0.245 3.925 4.170 0.000 0.000 0.248 140 I C 2.057 178.410 176.117 0.393 0.000 1.117 140 I CA 1.030 62.544 61.300 0.356 0.000 1.404 140 I CB -0.106 38.080 38.000 0.310 0.000 1.071 140 I HN -0.026 nan 8.210 nan 0.000 0.419 141 V N 0.951 121.001 119.914 0.228 0.000 2.358 141 V HA -0.284 3.836 4.120 0.000 0.000 0.246 141 V C 2.715 178.695 176.094 -0.190 0.000 1.047 141 V CA 1.956 64.295 62.300 0.065 0.000 1.035 141 V CB -0.981 30.857 31.823 0.026 0.000 0.658 141 V HN 0.490 nan 8.190 nan 0.000 0.452 142 A N -0.174 122.443 122.820 -0.339 0.000 1.908 142 A HA -0.264 4.057 4.320 0.000 0.000 0.218 142 A C 2.109 179.568 177.584 -0.207 0.000 1.181 142 A CA 2.108 53.870 52.037 -0.458 0.000 0.627 142 A CB -0.749 18.139 19.000 -0.187 0.000 0.818 142 A HN 0.561 nan 8.150 nan 0.000 0.445 143 F N -0.167 119.636 119.950 -0.244 0.000 2.069 143 F HA -0.192 4.336 4.527 0.000 0.000 0.298 143 F C 1.858 177.538 175.800 -0.200 0.000 1.113 143 F CA 1.781 59.645 58.000 -0.227 0.000 1.214 143 F CB -0.634 38.319 39.000 -0.078 0.000 0.978 143 F HN 0.198 nan 8.300 nan 0.000 0.474 144 F N 0.758 120.458 119.950 -0.416 0.000 2.134 144 F HA -0.176 4.352 4.527 0.000 0.000 0.299 144 F C 2.730 178.292 175.800 -0.396 0.000 1.097 144 F CA 1.809 59.391 58.000 -0.697 0.000 1.264 144 F CB -1.151 37.224 39.000 -1.041 0.000 1.001 144 F HN -0.066 nan 8.300 nan 0.000 0.479 145 S N 0.066 115.777 115.700 0.017 0.000 2.368 145 S HA -0.232 4.238 4.470 0.000 0.000 0.225 145 S C 1.862 176.657 174.600 0.324 0.000 1.030 145 S CA 1.296 59.739 58.200 0.406 0.000 0.999 145 S CB -0.876 62.663 63.200 0.565 0.000 0.844 145 S HN 0.384 nan 8.310 nan 0.000 0.459 146 F N 2.828 122.594 119.950 -0.306 0.000 2.095 146 F HA -0.050 4.478 4.527 0.000 0.000 0.298 146 F C 2.318 177.992 175.800 -0.211 0.000 1.104 146 F CA 1.308 58.914 58.000 -0.656 0.000 1.232 146 F CB -1.126 37.215 39.000 -1.098 0.000 0.987 146 F HN 0.205 nan 8.300 nan 0.000 0.475 147 G N -0.434 108.171 108.800 -0.324 0.000 2.440 147 G HA2 -0.225 3.736 3.960 0.000 0.000 0.218 147 G HA3 -0.225 3.736 3.960 0.000 0.000 0.218 147 G C 1.947 176.797 174.900 -0.084 0.000 1.154 147 G CA 0.746 45.687 45.100 -0.264 0.000 0.767 147 G HN 0.657 nan 8.290 nan 0.000 0.552 148 G N 1.055 109.938 108.800 0.138 0.000 2.418 148 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 148 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 148 G C 2.050 177.002 174.900 0.087 0.000 1.158 148 G CA 1.514 46.743 45.100 0.215 0.000 0.771 148 G HN 0.662 nan 8.290 nan 0.000 0.545 149 A N 0.080 122.957 122.820 0.095 0.000 1.972 149 A HA 0.103 4.424 4.320 0.000 0.000 0.219 149 A C 2.324 179.862 177.584 -0.077 0.000 1.169 149 A CA 1.458 53.544 52.037 0.081 0.000 0.635 149 A CB -0.333 18.832 19.000 0.275 0.000 0.810 149 A HN 0.350 nan 8.150 nan 0.000 0.446 150 L N -0.593 120.481 121.223 -0.248 0.000 2.056 150 L HA -0.122 4.218 4.340 0.000 0.000 0.207 150 L C 2.547 179.321 176.870 -0.160 0.000 1.078 150 L CA 1.704 56.386 54.840 -0.264 0.000 0.749 150 L CB -0.780 41.036 42.059 -0.404 0.000 0.901 150 L HN 0.490 nan 8.230 nan 0.000 0.433 151 C N -2.062 117.158 119.300 -0.133 0.000 2.429 151 C HA -0.133 4.328 4.460 0.000 0.000 0.277 151 C C 2.744 177.610 174.990 -0.206 0.000 1.262 151 C CA 0.847 59.786 59.018 -0.132 0.000 1.733 151 C CB -0.731 26.978 27.740 -0.052 0.000 2.010 151 C HN 0.419 nan 8.230 nan 0.000 0.483 152 V N 0.822 120.606 119.914 -0.217 0.000 2.287 152 V HA -0.258 3.862 4.120 0.000 0.000 0.248 152 V C 2.506 178.424 176.094 -0.295 0.000 1.053 152 V CA 2.384 64.451 62.300 -0.387 0.000 1.027 152 V CB -0.775 30.912 31.823 -0.227 0.000 0.646 152 V HN 0.643 nan 8.190 nan 0.000 0.447 153 E N -0.026 120.087 120.200 -0.145 0.000 2.118 153 E HA -0.216 4.134 4.350 0.000 0.000 0.195 153 E C 2.277 178.823 176.600 -0.091 0.000 0.992 153 E CA 1.638 57.991 56.400 -0.078 0.000 0.804 153 E CB -0.087 29.596 29.700 -0.029 0.000 0.741 153 E HN 0.606 nan 8.360 nan 0.000 0.458 154 S N -0.089 115.539 115.700 -0.121 0.000 2.368 154 S HA -0.121 4.349 4.470 0.000 0.000 0.224 154 S C 2.009 176.535 174.600 -0.123 0.000 1.029 154 S CA 1.119 59.252 58.200 -0.111 0.000 0.988 154 S CB -0.069 63.053 63.200 -0.131 0.000 0.838 154 S HN 0.165 nan 8.310 nan 0.000 0.462 155 V N 2.358 122.158 119.914 -0.190 0.000 2.358 155 V HA -0.151 3.969 4.120 0.000 0.000 0.246 155 V C 1.906 177.953 176.094 -0.079 0.000 1.047 155 V CA 1.694 63.894 62.300 -0.167 0.000 1.035 155 V CB -0.707 30.937 31.823 -0.298 0.000 0.658 155 V HN 0.345 nan 8.190 nan 0.000 0.452 156 D N 0.039 120.388 120.400 -0.085 0.000 2.263 156 D HA -0.124 4.516 4.640 0.000 0.000 0.208 156 D C 2.025 178.329 176.300 0.007 0.000 0.971 156 D CA 1.036 55.042 54.000 0.011 0.000 0.867 156 D CB -0.158 40.657 40.800 0.025 0.000 0.929 156 D HN 0.414 nan 8.370 nan 0.000 0.492 157 K N 0.323 120.714 120.400 -0.016 0.000 2.404 157 K HA 0.017 4.337 4.320 0.000 0.000 0.194 157 K C -0.153 176.440 176.600 -0.011 0.000 1.023 157 K CA 0.007 56.291 56.287 -0.006 0.000 1.094 157 K CB 0.665 33.162 32.500 -0.005 0.000 0.841 157 K HN -0.154 nan 8.250 nan 0.000 0.523 158 E N -0.145 120.044 120.200 -0.020 0.000 2.442 158 E HA -0.210 4.140 4.350 0.000 0.000 0.256 158 E C -0.474 176.105 176.600 -0.036 0.000 1.095 158 E CA 0.956 57.342 56.400 -0.023 0.000 0.747 158 E CB -1.523 28.169 29.700 -0.012 0.000 1.310 158 E HN 0.389 nan 8.360 nan 0.000 0.396 159 M N 0.309 119.878 119.600 -0.052 0.000 3.189 159 M HA 0.051 4.531 4.480 0.000 0.000 0.365 159 M C 1.479 177.721 176.300 -0.097 0.000 1.447 159 M CA -0.315 54.948 55.300 -0.063 0.000 0.739 159 M CB 0.804 33.373 32.600 -0.050 0.000 1.411 159 M HN -0.069 nan 8.290 nan 0.000 0.494 160 Q N 0.210 119.947 119.800 -0.104 0.000 2.297 160 Q HA -0.087 4.253 4.340 0.000 0.000 0.208 160 Q C 1.596 177.498 176.000 -0.163 0.000 0.981 160 Q CA 1.702 57.421 55.803 -0.141 0.000 0.876 160 Q CB -1.190 27.469 28.738 -0.131 0.000 0.921 160 Q HN 0.645 nan 8.270 nan 0.000 0.446 161 V N -1.881 117.953 119.914 -0.133 0.000 2.913 161 V HA -0.113 4.007 4.120 0.000 0.000 0.260 161 V C 2.183 178.175 176.094 -0.170 0.000 1.098 161 V CA 0.985 63.203 62.300 -0.137 0.000 1.121 161 V CB -0.939 30.824 31.823 -0.100 0.000 0.714 161 V HN 0.205 nan 8.190 nan 0.000 0.487 162 L N -0.367 120.746 121.223 -0.183 0.000 2.395 162 L HA 0.003 4.344 4.340 0.000 0.000 0.218 162 L C 2.562 179.264 176.870 -0.279 0.000 1.130 162 L CA 0.474 55.166 54.840 -0.247 0.000 0.826 162 L CB -0.499 41.433 42.059 -0.213 0.000 0.941 162 L HN 0.231 nan 8.230 nan 0.000 0.451 163 V N 0.325 120.095 119.914 -0.239 0.000 2.252 163 V HA -0.330 3.790 4.120 0.000 0.000 0.249 163 V C 2.706 178.726 176.094 -0.124 0.000 1.056 163 V CA 2.372 64.535 62.300 -0.227 0.000 1.022 163 V CB -0.744 30.855 31.823 -0.374 0.000 0.641 163 V HN 0.660 nan 8.190 nan 0.000 0.445 164 S N 0.258 115.871 115.700 -0.145 0.000 2.402 164 S HA -0.248 4.222 4.470 0.000 0.000 0.229 164 S C 2.054 176.587 174.600 -0.111 0.000 1.021 164 S CA 1.548 59.766 58.200 0.031 0.000 0.974 164 S CB -0.504 62.701 63.200 0.007 0.000 0.800 164 S HN 0.592 nan 8.310 nan 0.000 0.484 165 R N 0.851 121.168 120.500 -0.304 0.000 2.066 165 R HA 0.020 4.360 4.340 0.000 0.000 0.232 165 R C 2.126 177.891 176.300 -0.891 0.000 1.131 165 R CA 1.492 57.230 56.100 -0.604 0.000 0.955 165 R CB -0.358 29.504 30.300 -0.730 0.000 0.851 165 R HN 0.349 nan 8.270 nan 0.000 0.432 166 I N 1.326 121.475 120.570 -0.701 0.000 2.208 166 I HA -0.247 3.924 4.170 0.000 0.000 0.245 166 I C 2.498 178.457 176.117 -0.263 0.000 1.097 166 I CA 1.584 62.557 61.300 -0.545 0.000 1.363 166 I CB -1.423 36.405 38.000 -0.286 0.000 1.051 166 I HN 0.316 nan 8.210 nan 0.000 0.413 167 A N 0.184 122.942 122.820 -0.103 0.000 1.902 167 A HA -0.176 4.144 4.320 0.000 0.000 0.217 167 A C 2.592 180.177 177.584 0.001 0.000 1.181 167 A CA 2.112 54.155 52.037 0.009 0.000 0.623 167 A CB -0.682 18.377 19.000 0.098 0.000 0.818 167 A HN 0.424 nan 8.150 nan 0.000 0.443 168 S N -1.285 114.381 115.700 -0.056 0.000 2.368 168 S HA -0.151 4.319 4.470 0.000 0.000 0.224 168 S C 1.639 176.340 174.600 0.168 0.000 1.029 168 S CA 1.164 59.376 58.200 0.020 0.000 0.988 168 S CB -0.430 62.757 63.200 -0.021 0.000 0.838 168 S HN 0.779 nan 8.310 nan 0.000 0.462 169 W N 1.868 123.120 121.300 -0.079 0.000 2.338 169 W HA 0.045 4.705 4.660 0.000 0.000 0.304 169 W C 2.289 178.943 176.519 0.225 0.000 1.212 169 W CA 0.398 57.732 57.345 -0.017 0.000 1.264 169 W CB -1.276 27.879 29.460 -0.509 0.000 1.142 169 W HN 0.336 nan 8.180 nan 0.000 0.512 170 M N -0.209 119.605 119.600 0.356 0.000 2.117 170 M HA -0.133 4.348 4.480 0.000 0.000 0.262 170 M C 2.339 178.921 176.300 0.471 0.000 1.065 170 M CA 2.003 57.605 55.300 0.503 0.000 1.114 170 M CB -0.797 31.891 32.600 0.147 0.000 1.361 170 M HN -0.054 nan 8.290 nan 0.000 0.408 171 A N -0.110 122.880 122.820 0.284 0.000 1.902 171 A HA -0.137 4.183 4.320 0.000 0.000 0.217 171 A C 2.194 179.903 177.584 0.207 0.000 1.181 171 A CA 2.168 54.336 52.037 0.218 0.000 0.623 171 A CB -1.109 17.968 19.000 0.127 0.000 0.818 171 A HN 0.433 nan 8.150 nan 0.000 0.443 172 T N -1.620 113.053 114.554 0.198 0.000 2.674 172 T HA -0.170 4.180 4.350 0.000 0.000 0.265 172 T C 1.827 176.637 174.700 0.183 0.000 1.039 172 T CA 1.731 63.888 62.100 0.094 0.000 1.150 172 T CB -0.449 68.350 68.868 -0.114 0.000 0.864 172 T HN 0.532 nan 8.240 nan 0.000 0.427 173 Y N 1.535 122.030 120.300 0.325 0.000 2.181 173 Y HA -0.099 4.452 4.550 0.000 0.000 0.288 173 Y C 2.154 178.069 175.900 0.026 0.000 1.146 173 Y CA 0.899 59.185 58.100 0.310 0.000 1.164 173 Y CB -0.513 38.273 38.460 0.545 0.000 0.982 173 Y HN 0.107 nan 8.280 nan 0.000 0.515 174 L N 0.710 122.104 121.223 0.284 0.000 2.046 174 L HA -0.228 4.112 4.340 0.000 0.000 0.208 174 L C 2.094 178.985 176.870 0.036 0.000 1.077 174 L CA 2.062 56.965 54.840 0.104 0.000 0.747 174 L CB -1.207 41.018 42.059 0.277 0.000 0.896 174 L HN 0.263 nan 8.230 nan 0.000 0.432 175 N N -0.484 118.247 118.700 0.052 0.000 2.106 175 N HA -0.210 4.530 4.740 0.000 0.000 0.188 175 N C 1.548 176.992 175.510 -0.111 0.000 1.029 175 N CA 1.637 54.688 53.050 0.002 0.000 0.848 175 N CB -0.020 38.475 38.487 0.013 0.000 1.007 175 N HN 0.539 nan 8.380 nan 0.000 0.423 176 D N -0.486 119.781 120.400 -0.222 0.000 2.084 176 D HA -0.102 4.539 4.640 0.000 0.000 0.199 176 D C 1.713 177.706 176.300 -0.512 0.000 0.981 176 D CA 1.403 55.153 54.000 -0.417 0.000 0.841 176 D CB -0.038 40.389 40.800 -0.622 0.000 0.997 176 D HN 0.304 nan 8.370 nan 0.000 0.454 177 H N -1.156 117.664 119.070 -0.417 0.000 2.520 177 H HA 0.127 4.683 4.556 0.000 0.000 0.279 177 H C 1.555 176.611 175.328 -0.453 0.000 0.990 177 H CA 0.380 56.121 56.048 -0.512 0.000 1.288 177 H CB 0.477 29.708 29.762 -0.886 0.000 1.446 177 H HN 0.186 nan 8.280 nan 0.000 0.538 178 L N 0.491 121.539 121.223 -0.291 0.000 2.286 178 L HA 0.047 4.387 4.340 0.000 0.000 0.203 178 L C 2.445 179.244 176.870 -0.119 0.000 1.068 178 L CA 0.889 55.566 54.840 -0.271 0.000 0.811 178 L CB -0.637 41.229 42.059 -0.322 0.000 0.989 178 L HN 0.032 nan 8.230 nan 0.000 0.467 179 E N 0.250 120.410 120.200 -0.068 0.000 2.130 179 E HA -0.189 4.162 4.350 0.000 0.000 0.196 179 E C -0.705 175.858 176.600 -0.062 0.000 0.998 179 E CA 1.617 57.998 56.400 -0.032 0.000 0.806 179 E CB -1.019 28.698 29.700 0.028 0.000 0.738 179 E HN 0.245 nan 8.360 nan 0.000 0.459 180 P HA -0.148 nan 4.420 nan 0.000 0.215 180 P C 0.806 178.066 177.300 -0.066 0.000 1.157 180 P CA 1.556 64.618 63.100 -0.063 0.000 0.874 180 P CB -0.259 31.405 31.700 -0.060 0.000 0.790 181 W N -0.006 121.157 121.300 -0.228 0.000 2.409 181 W HA -0.066 4.594 4.660 0.000 0.000 0.299 181 W C 1.994 178.318 176.519 -0.326 0.000 1.203 181 W CA 1.053 58.238 57.345 -0.267 0.000 1.298 181 W CB -0.690 28.581 29.460 -0.315 0.000 1.127 181 W HN -0.225 nan 8.180 nan 0.000 0.528 182 I N 0.689 121.183 120.570 -0.127 0.000 2.118 182 I HA -0.399 3.772 4.170 0.000 0.000 0.241 182 I C 2.546 178.459 176.117 -0.340 0.000 1.070 182 I CA 1.414 62.511 61.300 -0.339 0.000 1.327 182 I CB -0.777 37.003 38.000 -0.367 0.000 1.034 182 I HN 0.036 nan 8.210 nan 0.000 0.405 183 Q N 0.197 119.861 119.800 -0.227 0.000 2.226 183 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 183 Q C 1.954 177.834 176.000 -0.201 0.000 0.975 183 Q CA 1.308 57.019 55.803 -0.154 0.000 0.866 183 Q CB -0.355 28.331 28.738 -0.087 0.000 0.915 183 Q HN 0.472 nan 8.270 nan 0.000 0.440 184 E N 0.617 120.628 120.200 -0.315 0.000 2.358 184 E HA -0.030 4.320 4.350 0.000 0.000 0.195 184 E C 0.445 176.785 176.600 -0.433 0.000 1.010 184 E CA 0.497 56.695 56.400 -0.337 0.000 0.856 184 E CB 0.171 29.653 29.700 -0.363 0.000 0.795 184 E HN 0.208 nan 8.360 nan 0.000 0.504 185 N N -0.592 117.752 118.700 -0.593 0.000 2.401 185 N HA 0.190 4.930 4.740 0.000 0.000 0.264 185 N C 0.060 175.511 175.510 -0.098 0.000 1.238 185 N CA 0.531 53.267 53.050 -0.523 0.000 0.889 185 N CB 1.466 39.212 38.487 -1.235 0.000 1.196 185 N HN 0.246 nan 8.380 nan 0.000 0.511 186 G N 0.159 108.929 108.800 -0.051 0.000 2.184 186 G HA2 -0.143 3.817 3.960 0.000 0.000 0.206 186 G HA3 -0.143 3.817 3.960 0.000 0.000 0.206 186 G C 0.516 175.478 174.900 0.103 0.000 0.995 186 G CA 0.089 45.228 45.100 0.065 0.000 0.651 186 G HN 0.696 nan 8.290 nan 0.000 0.511 187 G N -1.241 107.603 108.800 0.073 0.000 2.752 187 G HA2 -0.173 3.787 3.960 0.000 0.000 0.234 187 G HA3 -0.173 3.787 3.960 0.000 0.000 0.234 187 G C 0.629 175.627 174.900 0.163 0.000 1.367 187 G CA 0.509 45.651 45.100 0.070 0.000 0.879 187 G HN 1.017 nan 8.290 nan 0.000 0.563 188 W N -0.229 121.207 121.300 0.226 0.000 2.699 188 W HA 0.147 4.807 4.660 0.000 0.000 0.249 188 W C 2.121 178.755 176.519 0.192 0.000 1.280 188 W CA 0.733 58.219 57.345 0.235 0.000 1.345 188 W CB 0.103 29.658 29.460 0.157 0.000 1.128 188 W HN 0.538 nan 8.180 nan 0.000 0.642 189 D N -0.849 119.734 120.400 0.305 0.000 2.123 189 D HA -0.124 4.516 4.640 0.000 0.000 0.200 189 D C 2.107 178.469 176.300 0.104 0.000 0.976 189 D CA 1.571 55.679 54.000 0.180 0.000 0.831 189 D CB -0.752 40.121 40.800 0.122 0.000 0.974 189 D HN -0.016 nan 8.370 nan 0.000 0.469 190 T N 0.437 115.042 114.554 0.085 0.000 2.867 190 T HA -0.115 4.235 4.350 0.000 0.000 0.268 190 T C 1.599 176.157 174.700 -0.236 0.000 1.057 190 T CA 0.409 62.494 62.100 -0.025 0.000 1.136 190 T CB -0.298 68.621 68.868 0.086 0.000 0.874 190 T HN 0.108 nan 8.240 nan 0.000 0.466 191 F N 1.894 121.606 119.950 -0.398 0.000 2.102 191 F HA -0.092 4.435 4.527 0.000 0.000 0.298 191 F C 2.163 177.924 175.800 -0.064 0.000 1.105 191 F CA 0.768 58.486 58.000 -0.471 0.000 1.239 191 F CB -0.614 38.332 39.000 -0.090 0.000 0.991 191 F HN -0.086 nan 8.300 nan 0.000 0.474 192 V N 0.571 120.473 119.914 -0.021 0.000 2.343 192 V HA -0.302 3.818 4.120 0.000 0.000 0.247 192 V C 2.023 178.026 176.094 -0.152 0.000 1.051 192 V CA 2.197 64.445 62.300 -0.088 0.000 1.036 192 V CB -0.832 31.023 31.823 0.054 0.000 0.654 192 V HN 0.244 nan 8.190 nan 0.000 0.451 193 D N 0.196 120.520 120.400 -0.127 0.000 2.123 193 D HA -0.146 4.494 4.640 0.000 0.000 0.196 193 D C 2.021 178.199 176.300 -0.203 0.000 0.992 193 D CA 1.362 55.285 54.000 -0.129 0.000 0.833 193 D CB -0.201 40.541 40.800 -0.096 0.000 0.954 193 D HN 0.362 nan 8.370 nan 0.000 0.455 194 L N -1.506 119.527 121.223 -0.318 0.000 2.209 194 L HA -0.024 4.316 4.340 0.000 0.000 0.207 194 L C 1.254 177.761 176.870 -0.606 0.000 1.094 194 L CA 0.702 55.270 54.840 -0.455 0.000 0.790 194 L CB -0.045 41.665 42.059 -0.581 0.000 0.932 194 L HN 0.083 nan 8.230 nan 0.000 0.447 195 Y N -0.454 119.548 120.300 -0.496 0.000 2.500 195 Y HA 0.315 4.865 4.550 0.001 0.000 0.246 195 Y C 1.761 177.485 175.900 -0.293 0.000 1.146 195 Y CA -0.512 57.331 58.100 -0.429 0.000 1.230 195 Y CB -0.010 38.026 38.460 -0.706 0.000 1.214 195 Y HN -0.004 nan 8.280 nan 0.000 0.526 196 G N 0.000 108.717 108.800 -0.139 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925