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 2bv8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA SADSQGRFLS NGELQSINGR YQRATASLEA ARSLTSNAER DATA SEQUENCE LISGAAQSVY SKFPYTTQMQ GPNYAADATG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGATGPMDEY LIAGLSEINR SFELSPSWYI EALEYIKDSH ALSGQAANEA DATA SEQUENCE NTYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.144 0.000 1.302 2 K N 3.006 123.348 120.400 -0.097 0.000 2.349 2 K HA 0.481 4.801 4.320 0.000 0.000 0.288 2 K C -0.576 175.977 176.600 -0.079 0.000 1.058 2 K CA 0.328 56.569 56.287 -0.076 0.000 0.953 2 K CB 0.781 33.242 32.500 -0.065 0.000 0.997 2 K HN 0.701 nan 8.250 nan 0.000 0.477 3 T N 0.916 115.431 114.554 -0.065 0.000 2.865 3 T HA 0.370 4.720 4.350 0.000 0.000 0.294 3 T C -2.327 172.340 174.700 -0.055 0.000 1.119 3 T CA -1.848 60.215 62.100 -0.060 0.000 1.007 3 T CB 1.693 70.528 68.868 -0.056 0.000 1.225 3 T HN 0.223 nan 8.240 nan 0.000 0.515 4 P HA 0.095 nan 4.420 nan 0.000 0.218 4 P C 1.416 178.669 177.300 -0.078 0.000 1.148 4 P CA 0.803 63.862 63.100 -0.067 0.000 0.822 4 P CB -0.031 31.620 31.700 -0.081 0.000 0.784 5 I N -1.040 119.481 120.570 -0.081 0.000 2.333 5 I HA -0.157 4.013 4.170 0.000 0.000 0.246 5 I C 2.255 178.342 176.117 -0.050 0.000 1.106 5 I CA 1.869 63.125 61.300 -0.074 0.000 1.411 5 I CB -1.040 36.922 38.000 -0.064 0.000 1.082 5 I HN 0.079 nan 8.210 nan 0.000 0.420 6 T N -2.266 112.260 114.554 -0.046 0.000 2.904 6 T HA -0.142 4.208 4.350 0.000 0.000 0.267 6 T C 1.687 176.362 174.700 -0.040 0.000 1.059 6 T CA 0.915 62.991 62.100 -0.040 0.000 1.137 6 T CB -0.249 68.594 68.868 -0.043 0.000 0.879 6 T HN 0.345 nan 8.240 nan 0.000 0.467 7 E N 1.199 121.373 120.200 -0.043 0.000 2.106 7 E HA -0.027 4.323 4.350 0.000 0.000 0.192 7 E C 2.442 179.021 176.600 -0.036 0.000 0.984 7 E CA 0.875 57.252 56.400 -0.038 0.000 0.806 7 E CB -0.333 29.344 29.700 -0.038 0.000 0.750 7 E HN 0.658 nan 8.360 nan 0.000 0.458 8 A N 1.157 123.954 122.820 -0.039 0.000 1.877 8 A HA -0.170 4.150 4.320 0.000 0.000 0.216 8 A C 2.125 179.692 177.584 -0.030 0.000 1.186 8 A CA 1.184 53.201 52.037 -0.034 0.000 0.620 8 A CB -0.632 18.343 19.000 -0.041 0.000 0.822 8 A HN 0.265 nan 8.150 nan 0.000 0.443 9 I N -0.132 120.419 120.570 -0.032 0.000 2.091 9 I HA -0.355 3.815 4.170 0.000 0.000 0.239 9 I C 3.043 179.137 176.117 -0.038 0.000 1.061 9 I CA 1.288 62.568 61.300 -0.033 0.000 1.317 9 I CB -0.503 37.478 38.000 -0.031 0.000 1.031 9 I HN 0.379 nan 8.210 nan 0.000 0.401 10 A N -0.181 122.618 122.820 -0.036 0.000 1.903 10 A HA -0.326 3.994 4.320 0.000 0.000 0.219 10 A C 2.496 180.060 177.584 -0.033 0.000 1.191 10 A CA 2.672 54.688 52.037 -0.035 0.000 0.638 10 A CB -1.071 17.911 19.000 -0.031 0.000 0.823 10 A HN 0.447 nan 8.150 nan 0.000 0.451 11 S N -0.852 114.831 115.700 -0.029 0.000 2.368 11 S HA -0.012 4.458 4.470 0.000 0.000 0.225 11 S C 2.163 176.746 174.600 -0.027 0.000 1.030 11 S CA 1.560 59.745 58.200 -0.025 0.000 0.999 11 S CB -0.502 62.686 63.200 -0.020 0.000 0.844 11 S HN 0.860 nan 8.310 nan 0.000 0.459 12 A N 1.034 123.836 122.820 -0.031 0.000 1.877 12 A HA -0.115 4.205 4.320 0.000 0.000 0.216 12 A C 1.970 179.518 177.584 -0.060 0.000 1.186 12 A CA 2.020 54.035 52.037 -0.037 0.000 0.620 12 A CB -1.151 17.827 19.000 -0.036 0.000 0.822 12 A HN 0.600 nan 8.150 nan 0.000 0.443 13 D N -0.090 120.270 120.400 -0.067 0.000 2.178 13 D HA -0.137 4.503 4.640 0.000 0.000 0.201 13 D C 2.244 178.509 176.300 -0.058 0.000 0.980 13 D CA 1.723 55.677 54.000 -0.077 0.000 0.842 13 D CB -0.103 40.656 40.800 -0.068 0.000 0.948 13 D HN 0.472 nan 8.370 nan 0.000 0.472 14 S N -1.017 114.657 115.700 -0.043 0.000 2.474 14 S HA -0.109 4.361 4.470 0.000 0.000 0.235 14 S C 1.431 176.013 174.600 -0.031 0.000 0.997 14 S CA 0.622 58.802 58.200 -0.033 0.000 0.949 14 S CB -0.199 62.985 63.200 -0.026 0.000 0.766 14 S HN 0.332 nan 8.310 nan 0.000 0.517 15 Q N 0.178 119.957 119.800 -0.034 0.000 2.155 15 Q HA 0.368 4.709 4.340 0.000 0.000 0.220 15 Q C 0.756 176.735 176.000 -0.036 0.000 0.819 15 Q CA 0.040 55.826 55.803 -0.027 0.000 1.032 15 Q CB 0.729 29.457 28.738 -0.017 0.000 1.151 15 Q HN 0.641 nan 8.270 nan 0.000 0.487 16 G N 2.790 111.556 108.800 -0.057 0.000 2.356 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.296 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.296 16 G C -0.055 174.786 174.900 -0.098 0.000 1.022 16 G CA 1.046 46.099 45.100 -0.079 0.000 0.961 16 G HN 0.425 nan 8.290 nan 0.000 0.510 17 R N -2.076 118.354 120.500 -0.117 0.000 2.817 17 R HA 0.793 5.133 4.340 0.000 0.000 0.268 17 R C -0.402 175.788 176.300 -0.184 0.000 1.027 17 R CA -1.307 54.733 56.100 -0.100 0.000 0.928 17 R CB 0.945 31.255 30.300 0.017 0.000 1.228 17 R HN -0.010 nan 8.270 nan 0.000 0.469 18 F N 0.731 120.678 119.950 -0.004 0.000 2.435 18 F HA 0.270 4.798 4.527 0.000 0.000 0.316 18 F C 0.875 176.672 175.800 -0.006 0.000 1.220 18 F CA -0.412 57.586 58.000 -0.004 0.000 1.241 18 F CB 0.363 39.361 39.000 -0.002 0.000 1.234 18 F HN 0.210 nan 8.300 nan 0.000 0.569 19 L N 1.066 122.395 121.223 0.175 0.000 2.467 19 L HA 0.228 4.568 4.340 0.000 0.000 0.270 19 L C 0.408 177.342 176.870 0.106 0.000 1.205 19 L CA 0.015 54.912 54.840 0.095 0.000 0.828 19 L CB 0.465 42.566 42.059 0.069 0.000 1.101 19 L HN 0.765 nan 8.230 nan 0.000 0.479 20 S N -0.233 115.504 115.700 0.062 0.000 2.759 20 S HA 0.264 4.734 4.470 0.000 0.000 0.310 20 S C 0.679 175.296 174.600 0.029 0.000 1.123 20 S CA -0.782 57.446 58.200 0.048 0.000 0.959 20 S CB 1.205 64.428 63.200 0.038 0.000 1.172 20 S HN 0.682 nan 8.310 nan 0.000 0.539 21 N N 0.563 119.275 118.700 0.020 0.000 2.091 21 N HA -0.184 4.556 4.740 0.000 0.000 0.193 21 N C 1.820 177.335 175.510 0.008 0.000 1.021 21 N CA 1.678 54.736 53.050 0.013 0.000 0.862 21 N CB -0.893 37.599 38.487 0.009 0.000 1.018 21 N HN 0.821 nan 8.380 nan 0.000 0.429 22 G N 0.687 109.491 108.800 0.007 0.000 2.505 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 22 G C 1.314 176.210 174.900 -0.006 0.000 1.145 22 G CA 1.123 46.223 45.100 0.001 0.000 0.761 22 G HN 0.529 nan 8.290 nan 0.000 0.571 23 E N 0.044 120.242 120.200 -0.004 0.000 2.112 23 E HA 0.099 4.449 4.350 0.000 0.000 0.190 23 E C 2.576 179.161 176.600 -0.025 0.000 0.979 23 E CA 0.188 56.579 56.400 -0.014 0.000 0.814 23 E CB -0.154 29.543 29.700 -0.007 0.000 0.762 23 E HN 0.368 nan 8.360 nan 0.000 0.460 24 L N 0.960 122.178 121.223 -0.009 0.000 2.046 24 L HA -0.227 4.113 4.340 0.000 0.000 0.208 24 L C 2.784 179.640 176.870 -0.022 0.000 1.077 24 L CA 1.355 56.190 54.840 -0.009 0.000 0.747 24 L CB -0.499 41.569 42.059 0.016 0.000 0.896 24 L HN 0.227 nan 8.230 nan 0.000 0.432 25 Q N -0.068 119.724 119.800 -0.012 0.000 2.096 25 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 25 Q C 2.329 178.310 176.000 -0.032 0.000 0.982 25 Q CA 2.141 57.937 55.803 -0.011 0.000 0.850 25 Q CB 0.105 28.840 28.738 -0.005 0.000 0.901 25 Q HN 0.460 nan 8.270 nan 0.000 0.422 26 S N 0.404 116.077 115.700 -0.044 0.000 2.368 26 S HA -0.105 4.365 4.470 0.000 0.000 0.224 26 S C 1.828 176.363 174.600 -0.108 0.000 1.029 26 S CA 1.053 59.217 58.200 -0.060 0.000 0.988 26 S CB -0.176 62.993 63.200 -0.052 0.000 0.838 26 S HN 0.367 nan 8.310 nan 0.000 0.462 27 I N 2.331 122.809 120.570 -0.154 0.000 2.493 27 I HA -0.152 4.018 4.170 0.000 0.000 0.254 27 I C 2.450 178.313 176.117 -0.424 0.000 1.160 27 I CA 0.749 61.859 61.300 -0.317 0.000 1.445 27 I CB -0.382 37.409 38.000 -0.348 0.000 1.086 27 I HN 0.360 nan 8.210 nan 0.000 0.433 28 N N 1.489 120.076 118.700 -0.189 0.000 2.309 28 N HA -0.136 4.604 4.740 0.000 0.000 0.182 28 N C 1.916 177.418 175.510 -0.014 0.000 1.018 28 N CA 1.428 54.457 53.050 -0.035 0.000 0.876 28 N CB 0.014 38.528 38.487 0.044 0.000 0.972 28 N HN 0.385 nan 8.380 nan 0.000 0.434 29 G N 1.099 109.867 108.800 -0.052 0.000 2.408 29 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 29 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 29 G C 1.768 176.654 174.900 -0.024 0.000 1.150 29 G CA 0.627 45.713 45.100 -0.025 0.000 0.776 29 G HN 0.315 nan 8.290 nan 0.000 0.542 30 R N -0.199 120.249 120.500 -0.087 0.000 2.073 30 R HA -0.003 4.337 4.340 0.000 0.000 0.229 30 R C 2.145 178.466 176.300 0.036 0.000 1.120 30 R CA 0.988 57.051 56.100 -0.062 0.000 0.967 30 R CB -1.132 29.082 30.300 -0.144 0.000 0.862 30 R HN 0.347 nan 8.270 nan 0.000 0.436 31 Y N 1.325 121.630 120.300 0.009 0.000 2.207 31 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 31 Y C 2.254 178.159 175.900 0.009 0.000 1.156 31 Y CA 1.294 59.399 58.100 0.008 0.000 1.182 31 Y CB -0.474 37.990 38.460 0.007 0.000 0.979 31 Y HN 0.178 nan 8.280 nan 0.000 0.521 32 Q N -0.449 119.450 119.800 0.165 0.000 2.172 32 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 32 Q C 2.310 178.351 176.000 0.069 0.000 0.964 32 Q CA 1.092 56.952 55.803 0.095 0.000 0.855 32 Q CB -0.275 28.502 28.738 0.066 0.000 0.918 32 Q HN 0.309 nan 8.270 nan 0.000 0.444 33 R N 0.980 121.519 120.500 0.065 0.000 2.200 33 R HA 0.101 4.441 4.340 0.000 0.000 0.208 33 R C 1.949 178.287 176.300 0.062 0.000 1.033 33 R CA 1.022 57.153 56.100 0.051 0.000 1.000 33 R CB -0.507 29.816 30.300 0.039 0.000 0.906 33 R HN 0.187 nan 8.270 nan 0.000 0.462 34 A N -0.596 122.274 122.820 0.084 0.000 1.986 34 A HA -0.174 4.146 4.320 0.000 0.000 0.220 34 A C 2.041 179.662 177.584 0.062 0.000 1.171 34 A CA 2.124 54.212 52.037 0.086 0.000 0.640 34 A CB -0.964 18.108 19.000 0.122 0.000 0.811 34 A HN 0.421 nan 8.150 nan 0.000 0.451 35 T N 0.023 114.608 114.554 0.051 0.000 2.746 35 T HA -0.011 4.339 4.350 0.000 0.000 0.267 35 T C 2.210 176.929 174.700 0.031 0.000 1.039 35 T CA 1.568 63.688 62.100 0.034 0.000 1.142 35 T CB -0.376 68.507 68.868 0.026 0.000 0.866 35 T HN 0.619 nan 8.240 nan 0.000 0.444 36 A N 1.088 123.928 122.820 0.032 0.000 1.930 36 A HA -0.038 4.282 4.320 0.000 0.000 0.217 36 A C 2.585 180.188 177.584 0.033 0.000 1.175 36 A CA 1.727 53.779 52.037 0.026 0.000 0.627 36 A CB -0.672 18.341 19.000 0.022 0.000 0.815 36 A HN 0.438 nan 8.150 nan 0.000 0.443 37 S N 0.145 115.875 115.700 0.051 0.000 2.355 37 S HA -0.072 4.398 4.470 0.000 0.000 0.222 37 S C 1.763 176.392 174.600 0.050 0.000 1.031 37 S CA 1.440 59.682 58.200 0.069 0.000 0.993 37 S CB -0.457 62.798 63.200 0.092 0.000 0.859 37 S HN 0.523 nan 8.310 nan 0.000 0.453 38 L N 1.315 122.563 121.223 0.043 0.000 2.275 38 L HA -0.047 4.293 4.340 0.000 0.000 0.215 38 L C 2.552 179.436 176.870 0.023 0.000 1.119 38 L CA 0.833 55.693 54.840 0.033 0.000 0.790 38 L CB -0.483 41.595 42.059 0.031 0.000 0.919 38 L HN 0.226 nan 8.230 nan 0.000 0.443 39 E N 0.484 120.695 120.200 0.019 0.000 2.072 39 E HA -0.136 4.214 4.350 0.000 0.000 0.190 39 E C 2.348 178.948 176.600 -0.000 0.000 0.982 39 E CA 1.302 57.708 56.400 0.010 0.000 0.803 39 E CB -0.089 29.615 29.700 0.008 0.000 0.755 39 E HN 0.436 nan 8.360 nan 0.000 0.453 40 A N 1.590 124.407 122.820 -0.005 0.000 1.902 40 A HA -0.088 4.232 4.320 0.000 0.000 0.217 40 A C 2.427 180.001 177.584 -0.016 0.000 1.181 40 A CA 2.082 54.099 52.037 -0.032 0.000 0.623 40 A CB -0.601 18.380 19.000 -0.031 0.000 0.818 40 A HN 0.261 nan 8.150 nan 0.000 0.443 41 A N -0.485 122.340 122.820 0.009 0.000 1.902 41 A HA -0.176 4.144 4.320 0.000 0.000 0.217 41 A C 2.269 179.862 177.584 0.014 0.000 1.181 41 A CA 1.747 53.792 52.037 0.014 0.000 0.623 41 A CB -0.507 18.510 19.000 0.028 0.000 0.818 41 A HN 0.532 nan 8.150 nan 0.000 0.443 42 R N -0.620 119.890 120.500 0.016 0.000 2.081 42 R HA -0.118 4.222 4.340 0.000 0.000 0.235 42 R C 2.560 178.869 176.300 0.015 0.000 1.131 42 R CA 1.686 57.797 56.100 0.018 0.000 0.960 42 R CB -0.264 30.047 30.300 0.017 0.000 0.856 42 R HN 0.549 nan 8.270 nan 0.000 0.436 43 S N 0.267 115.972 115.700 0.008 0.000 2.357 43 S HA -0.041 4.429 4.470 0.000 0.000 0.221 43 S C 1.990 176.601 174.600 0.018 0.000 1.031 43 S CA 0.832 59.038 58.200 0.012 0.000 0.982 43 S CB -0.164 63.038 63.200 0.003 0.000 0.853 43 S HN 0.340 nan 8.310 nan 0.000 0.458 44 L N 0.921 122.150 121.223 0.009 0.000 2.079 44 L HA -0.108 4.232 4.340 0.000 0.000 0.210 44 L C 2.741 179.628 176.870 0.029 0.000 1.081 44 L CA 1.593 56.448 54.840 0.025 0.000 0.752 44 L CB -1.176 40.892 42.059 0.015 0.000 0.896 44 L HN 0.374 nan 8.230 nan 0.000 0.433 45 T N -0.709 113.857 114.554 0.020 0.000 2.770 45 T HA -0.136 4.214 4.350 0.000 0.000 0.263 45 T C 2.101 176.817 174.700 0.026 0.000 1.039 45 T CA 1.596 63.708 62.100 0.020 0.000 1.142 45 T CB -0.214 68.667 68.868 0.021 0.000 0.868 45 T HN 0.528 nan 8.240 nan 0.000 0.435 46 S N 2.017 117.733 115.700 0.026 0.000 2.442 46 S HA -0.043 4.427 4.470 0.000 0.000 0.236 46 S C 1.527 176.146 174.600 0.031 0.000 1.007 46 S CA 0.745 58.961 58.200 0.027 0.000 0.965 46 S CB -0.275 62.939 63.200 0.024 0.000 0.773 46 S HN 0.369 nan 8.310 nan 0.000 0.504 47 N N 1.017 119.740 118.700 0.038 0.000 2.214 47 N HA 0.422 5.163 4.740 0.000 0.000 0.214 47 N C 1.443 176.986 175.510 0.055 0.000 1.132 47 N CA 0.637 53.716 53.050 0.048 0.000 0.856 47 N CB 0.388 38.909 38.487 0.058 0.000 1.020 47 N HN 0.497 nan 8.380 nan 0.000 0.509 48 A N 1.307 124.155 122.820 0.046 0.000 1.873 48 A HA -0.236 4.084 4.320 0.000 0.000 0.218 48 A C 2.192 179.804 177.584 0.046 0.000 1.193 48 A CA 1.688 53.753 52.037 0.047 0.000 0.629 48 A CB -0.391 18.629 19.000 0.034 0.000 0.826 48 A HN 0.198 nan 8.150 nan 0.000 0.447 49 E N 0.216 120.438 120.200 0.036 0.000 2.058 49 E HA -0.233 4.117 4.350 0.000 0.000 0.194 49 E C 2.142 178.762 176.600 0.034 0.000 0.997 49 E CA 1.979 58.396 56.400 0.028 0.000 0.801 49 E CB -0.267 29.446 29.700 0.022 0.000 0.746 49 E HN 0.724 nan 8.360 nan 0.000 0.450 50 R N -0.103 120.425 120.500 0.046 0.000 2.148 50 R HA 0.037 4.377 4.340 0.000 0.000 0.223 50 R C 2.247 178.605 176.300 0.097 0.000 1.088 50 R CA 1.237 57.372 56.100 0.058 0.000 0.985 50 R CB -0.678 29.658 30.300 0.059 0.000 0.880 50 R HN 0.212 nan 8.270 nan 0.000 0.451 51 L N 0.285 121.575 121.223 0.112 0.000 2.072 51 L HA -0.012 4.329 4.340 0.000 0.000 0.205 51 L C 2.367 179.318 176.870 0.135 0.000 1.079 51 L CA 1.164 56.113 54.840 0.183 0.000 0.752 51 L CB -0.332 41.819 42.059 0.153 0.000 0.906 51 L HN 0.162 nan 8.230 nan 0.000 0.436 52 I N -0.924 119.683 120.570 0.061 0.000 2.202 52 I HA -0.252 3.918 4.170 0.000 0.000 0.242 52 I C 2.614 178.690 176.117 -0.069 0.000 1.091 52 I CA 1.136 62.439 61.300 0.006 0.000 1.368 52 I CB -0.257 37.747 38.000 0.007 0.000 1.058 52 I HN 0.133 nan 8.210 nan 0.000 0.410 53 S N 0.810 116.479 115.700 -0.052 0.000 2.356 53 S HA -0.141 4.329 4.470 0.000 0.000 0.223 53 S C 2.155 176.643 174.600 -0.186 0.000 1.032 53 S CA 1.447 59.593 58.200 -0.089 0.000 1.005 53 S CB -0.891 62.286 63.200 -0.038 0.000 0.867 53 S HN 0.641 nan 8.310 nan 0.000 0.449 54 G N 1.404 110.100 108.800 -0.173 0.000 2.440 54 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 54 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 54 G C 1.566 175.830 174.900 -1.061 0.000 1.154 54 G CA 0.980 45.825 45.100 -0.425 0.000 0.767 54 G HN 0.583 nan 8.290 nan 0.000 0.552 55 A N 1.234 123.593 122.820 -0.769 0.000 1.877 55 A HA 0.234 4.554 4.320 0.000 0.000 0.216 55 A C 2.850 180.101 177.584 -0.556 0.000 1.186 55 A CA 2.379 54.029 52.037 -0.646 0.000 0.620 55 A CB -0.899 18.012 19.000 -0.147 0.000 0.822 55 A HN 0.822 nan 8.150 nan 0.000 0.443 56 A N -1.269 121.250 122.820 -0.502 0.000 1.865 56 A HA -0.223 4.097 4.320 0.000 0.000 0.217 56 A C 2.134 179.068 177.584 -1.083 0.000 1.191 56 A CA 1.835 53.422 52.037 -0.749 0.000 0.623 56 A CB -0.589 18.082 19.000 -0.549 0.000 0.826 56 A HN 0.467 nan 8.150 nan 0.000 0.444 57 Q N -0.261 119.151 119.800 -0.648 0.000 2.112 57 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 57 Q C 2.458 178.242 176.000 -0.361 0.000 0.987 57 Q CA 1.776 57.351 55.803 -0.380 0.000 0.858 57 Q CB -0.894 27.723 28.738 -0.201 0.000 0.905 57 Q HN 0.648 nan 8.270 nan 0.000 0.420 58 S N -0.344 115.083 115.700 -0.455 0.000 2.400 58 S HA -0.104 4.366 4.470 0.000 0.000 0.232 58 S C 1.947 176.432 174.600 -0.193 0.000 1.025 58 S CA 1.100 59.125 58.200 -0.291 0.000 0.993 58 S CB 0.030 63.032 63.200 -0.330 0.000 0.808 58 S HN 0.196 nan 8.310 nan 0.000 0.478 59 V N 0.773 120.505 119.914 -0.304 0.000 2.407 59 V HA -0.051 4.069 4.120 0.000 0.000 0.245 59 V C 2.061 178.127 176.094 -0.048 0.000 1.041 59 V CA 1.407 63.626 62.300 -0.135 0.000 1.040 59 V CB -0.846 30.780 31.823 -0.328 0.000 0.671 59 V HN 0.525 nan 8.190 nan 0.000 0.455 60 Y N 1.008 121.230 120.300 -0.131 0.000 2.224 60 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 60 Y C 2.812 178.657 175.900 -0.090 0.000 1.146 60 Y CA 1.100 59.115 58.100 -0.140 0.000 1.182 60 Y CB -1.292 37.080 38.460 -0.148 0.000 0.983 60 Y HN 0.242 nan 8.280 nan 0.000 0.524 61 S N -0.313 115.416 115.700 0.048 0.000 2.371 61 S HA -0.144 4.327 4.470 0.000 0.000 0.224 61 S C 2.007 176.574 174.600 -0.054 0.000 1.029 61 S CA 1.166 59.366 58.200 0.000 0.000 0.978 61 S CB -0.174 63.013 63.200 -0.022 0.000 0.833 61 S HN 0.408 nan 8.310 nan 0.000 0.466 62 K N 0.400 120.724 120.400 -0.127 0.000 2.148 62 K HA -0.013 4.307 4.320 0.000 0.000 0.204 62 K C -0.579 175.711 176.600 -0.517 0.000 1.050 62 K CA 0.951 57.019 56.287 -0.365 0.000 0.942 62 K CB 0.010 32.180 32.500 -0.549 0.000 0.724 62 K HN 0.291 nan 8.250 nan 0.000 0.446 63 F N 1.371 121.349 119.950 0.048 0.000 2.449 63 F HA 0.288 4.815 4.527 0.000 0.000 0.329 63 F C -1.781 173.964 175.800 -0.092 0.000 1.245 63 F CA -2.373 55.658 58.000 0.051 0.000 1.193 63 F CB 1.540 40.443 39.000 -0.161 0.000 1.425 63 F HN -0.007 nan 8.300 nan 0.000 0.544 64 P HA -0.272 nan 4.420 nan 0.000 0.219 64 P C 1.412 178.783 177.300 0.117 0.000 1.146 64 P CA 1.820 64.986 63.100 0.110 0.000 0.808 64 P CB -0.149 31.615 31.700 0.107 0.000 0.779 65 Y N 1.295 121.650 120.300 0.091 0.000 2.081 65 Y HA -0.206 4.344 4.550 0.000 0.000 0.280 65 Y C 2.484 178.383 175.900 -0.002 0.000 1.163 65 Y CA 1.858 59.978 58.100 0.033 0.000 1.135 65 Y CB -2.889 35.607 38.460 0.060 0.000 0.970 65 Y HN 0.007 nan 8.280 nan 0.000 0.498 66 T N -3.240 111.124 114.554 -0.316 0.000 2.897 66 T HA -0.179 4.171 4.350 0.000 0.000 0.271 66 T C 1.450 176.034 174.700 -0.193 0.000 1.084 66 T CA 1.785 63.767 62.100 -0.196 0.000 1.123 66 T CB -1.138 67.354 68.868 -0.626 0.000 0.865 66 T HN 0.534 nan 8.240 nan 0.000 0.496 67 T N 0.667 115.099 114.554 -0.203 0.000 3.035 67 T HA 0.082 4.433 4.350 0.000 0.000 0.259 67 T C 1.855 176.465 174.700 -0.150 0.000 1.078 67 T CA 0.766 62.716 62.100 -0.251 0.000 1.132 67 T CB 0.039 68.760 68.868 -0.245 0.000 0.900 67 T HN 0.522 nan 8.240 nan 0.000 0.480 68 Q N 0.824 120.574 119.800 -0.083 0.000 2.225 68 Q HA 0.182 4.523 4.340 0.000 0.000 0.193 68 Q C 0.505 176.471 176.000 -0.056 0.000 0.990 68 Q CA 0.117 55.887 55.803 -0.055 0.000 0.841 68 Q CB -0.068 28.658 28.738 -0.021 0.000 0.941 68 Q HN 0.355 nan 8.270 nan 0.000 0.516 69 M N 3.356 122.917 119.600 -0.066 0.000 2.290 69 M HA -0.154 4.326 4.480 0.000 0.000 0.459 69 M C 0.176 176.425 176.300 -0.085 0.000 1.487 69 M CA 0.481 55.699 55.300 -0.137 0.000 0.793 69 M CB 0.165 32.545 32.600 -0.366 0.000 2.031 69 M HN 0.265 nan 8.290 nan 0.000 0.525 70 Q N 1.909 121.681 119.800 -0.047 0.000 2.492 70 Q HA 0.563 4.903 4.340 0.000 0.000 0.238 70 Q C 0.415 176.460 176.000 0.076 0.000 1.045 70 Q CA 0.708 56.517 55.803 0.010 0.000 0.934 70 Q CB 1.320 30.062 28.738 0.007 0.000 1.276 70 Q HN 0.937 nan 8.270 nan 0.000 0.521 71 G N 0.979 109.845 108.800 0.110 0.000 2.453 71 G HA2 -0.056 3.904 3.960 0.000 0.000 0.665 71 G HA3 -0.056 3.904 3.960 0.000 0.000 0.665 71 G C -2.256 172.742 174.900 0.163 0.000 1.411 71 G CA -0.332 44.872 45.100 0.175 0.000 0.889 71 G HN 0.376 nan 8.290 nan 0.000 0.651 72 P HA -0.150 nan 4.420 nan 0.000 0.214 72 P C 1.687 179.043 177.300 0.093 0.000 1.163 72 P CA 1.780 64.939 63.100 0.099 0.000 0.883 72 P CB -0.124 31.638 31.700 0.104 0.000 0.788 73 N N -0.679 118.092 118.700 0.119 0.000 2.348 73 N HA -0.181 4.559 4.740 0.000 0.000 0.185 73 N C 0.228 175.664 175.510 -0.123 0.000 1.019 73 N CA 0.908 53.982 53.050 0.040 0.000 0.880 73 N CB -1.030 37.487 38.487 0.051 0.000 0.965 73 N HN 0.264 nan 8.380 nan 0.000 0.437 74 Y N 0.237 120.569 120.300 0.052 0.000 2.342 74 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 74 Y C 0.767 176.588 175.900 -0.132 0.000 1.067 74 Y CA -1.024 57.034 58.100 -0.070 0.000 1.128 74 Y CB 1.615 40.070 38.460 -0.007 0.000 1.200 74 Y HN 0.046 nan 8.280 nan 0.000 0.464 75 A N 2.603 125.352 122.820 -0.118 0.000 2.900 75 A HA 0.346 4.666 4.320 0.000 0.000 0.246 75 A C 1.356 178.838 177.584 -0.170 0.000 1.725 75 A CA 0.543 52.478 52.037 -0.170 0.000 1.400 75 A CB -1.273 17.563 19.000 -0.272 0.000 0.973 75 A HN 0.846 nan 8.150 nan 0.000 0.635 76 A N -0.567 122.213 122.820 -0.068 0.000 2.259 76 A HA 0.352 4.673 4.320 0.000 0.000 0.208 76 A C 0.532 178.073 177.584 -0.073 0.000 1.201 76 A CA 0.697 52.693 52.037 -0.069 0.000 0.824 76 A CB -0.156 18.835 19.000 -0.014 0.000 0.838 76 A HN 0.601 nan 8.150 nan 0.000 0.485 77 D N -4.007 116.345 120.400 -0.081 0.000 2.652 77 D HA 0.634 5.274 4.640 0.000 0.000 0.285 77 D C 1.074 177.323 176.300 -0.085 0.000 1.173 77 D CA 0.182 54.141 54.000 -0.068 0.000 0.981 77 D CB 1.022 41.801 40.800 -0.035 0.000 1.440 77 D HN -0.077 nan 8.370 nan 0.000 0.485 78 A N -0.645 122.136 122.820 -0.065 0.000 1.902 78 A HA -0.077 4.243 4.320 0.000 0.000 0.217 78 A C 1.892 179.444 177.584 -0.053 0.000 1.181 78 A CA 2.227 54.227 52.037 -0.061 0.000 0.623 78 A CB -0.970 18.004 19.000 -0.043 0.000 0.818 78 A HN 0.593 nan 8.150 nan 0.000 0.443 79 T N -0.235 114.295 114.554 -0.041 0.000 2.708 79 T HA -0.047 4.303 4.350 0.000 0.000 0.266 79 T C 1.981 176.656 174.700 -0.042 0.000 1.037 79 T CA 1.518 63.597 62.100 -0.034 0.000 1.146 79 T CB -0.662 68.194 68.868 -0.020 0.000 0.865 79 T HN 0.588 nan 8.240 nan 0.000 0.435 80 G N 1.415 110.186 108.800 -0.048 0.000 2.440 80 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 80 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 80 G C 1.615 176.470 174.900 -0.075 0.000 1.154 80 G CA 0.745 45.809 45.100 -0.060 0.000 0.767 80 G HN 0.432 nan 8.290 nan 0.000 0.552 81 K N 0.348 120.693 120.400 -0.091 0.000 2.228 81 K HA 0.232 4.552 4.320 0.000 0.000 0.202 81 K C 2.855 179.450 176.600 -0.008 0.000 1.051 81 K CA 0.672 56.926 56.287 -0.056 0.000 0.960 81 K CB -0.047 32.364 32.500 -0.149 0.000 0.743 81 K HN 0.265 nan 8.250 nan 0.000 0.458 82 A N 1.720 124.520 122.820 -0.034 0.000 1.897 82 A HA -0.148 4.172 4.320 0.000 0.000 0.215 82 A C 1.796 179.348 177.584 -0.054 0.000 1.181 82 A CA 1.314 53.330 52.037 -0.036 0.000 0.620 82 A CB -0.175 18.803 19.000 -0.037 0.000 0.821 82 A HN 0.135 nan 8.150 nan 0.000 0.443 83 K N -0.951 119.415 120.400 -0.055 0.000 2.147 83 K HA -0.136 4.184 4.320 0.000 0.000 0.205 83 K C 2.106 178.671 176.600 -0.058 0.000 1.049 83 K CA 1.164 57.409 56.287 -0.070 0.000 0.936 83 K CB -0.491 31.975 32.500 -0.055 0.000 0.722 83 K HN 0.582 nan 8.250 nan 0.000 0.446 84 C N 0.772 120.052 119.300 -0.033 0.000 2.442 84 C HA -0.067 4.393 4.460 0.000 0.000 0.279 84 C C 2.871 177.836 174.990 -0.041 0.000 1.237 84 C CA 1.281 60.284 59.018 -0.026 0.000 1.722 84 C CB -0.852 26.876 27.740 -0.019 0.000 2.056 84 C HN 0.553 nan 8.230 nan 0.000 0.469 85 A N 0.447 123.240 122.820 -0.045 0.000 1.940 85 A HA -0.240 4.080 4.320 0.000 0.000 0.219 85 A C 2.369 179.891 177.584 -0.104 0.000 1.176 85 A CA 1.984 53.981 52.037 -0.066 0.000 0.631 85 A CB -0.834 18.140 19.000 -0.044 0.000 0.814 85 A HN 0.764 nan 8.150 nan 0.000 0.446 86 R N -0.301 120.101 120.500 -0.163 0.000 2.080 86 R HA -0.192 4.148 4.340 0.000 0.000 0.236 86 R C 1.482 177.433 176.300 -0.581 0.000 1.137 86 R CA 2.062 57.947 56.100 -0.359 0.000 0.943 86 R CB -0.470 29.612 30.300 -0.363 0.000 0.846 86 R HN 0.453 nan 8.270 nan 0.000 0.431 87 D N 0.462 120.675 120.400 -0.312 0.000 2.123 87 D HA -0.156 4.485 4.640 0.000 0.000 0.196 87 D C 1.952 178.384 176.300 0.220 0.000 0.992 87 D CA 1.254 55.217 54.000 -0.061 0.000 0.833 87 D CB -0.195 40.793 40.800 0.313 0.000 0.954 87 D HN 0.348 nan 8.370 nan 0.000 0.455 88 I N 0.814 121.488 120.570 0.172 0.000 2.226 88 I HA -0.153 4.017 4.170 0.000 0.000 0.245 88 I C 2.490 178.718 176.117 0.184 0.000 1.100 88 I CA 1.258 62.682 61.300 0.206 0.000 1.374 88 I CB -0.379 37.650 38.000 0.049 0.000 1.057 88 I HN 0.029 nan 8.210 nan 0.000 0.413 89 G N 0.017 108.856 108.800 0.066 0.000 2.432 89 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 89 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 89 G C 1.448 176.459 174.900 0.186 0.000 1.135 89 G CA 0.549 45.695 45.100 0.076 0.000 0.767 89 G HN 0.226 nan 8.290 nan 0.000 0.550 90 Y N -0.103 120.237 120.300 0.067 0.000 2.145 90 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 90 Y C 2.601 178.490 175.900 -0.017 0.000 1.145 90 Y CA 0.171 58.265 58.100 -0.010 0.000 1.148 90 Y CB -1.221 37.209 38.460 -0.050 0.000 0.981 90 Y HN 0.277 nan 8.280 nan 0.000 0.507 91 Y N -0.835 119.574 120.300 0.182 0.000 2.207 91 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 91 Y C 2.467 178.409 175.900 0.070 0.000 1.156 91 Y CA 1.362 59.531 58.100 0.115 0.000 1.182 91 Y CB -0.671 37.867 38.460 0.129 0.000 0.979 91 Y HN 0.091 nan 8.280 nan 0.000 0.521 92 L N 0.180 121.535 121.223 0.219 0.000 2.044 92 L HA -0.117 4.223 4.340 0.000 0.000 0.205 92 L C 2.517 179.376 176.870 -0.018 0.000 1.075 92 L CA 1.619 56.525 54.840 0.110 0.000 0.747 92 L CB -0.599 41.518 42.059 0.097 0.000 0.903 92 L HN 0.043 nan 8.230 nan 0.000 0.435 93 R N -1.216 119.240 120.500 -0.073 0.000 2.091 93 R HA -0.185 4.155 4.340 0.000 0.000 0.238 93 R C 2.111 178.042 176.300 -0.614 0.000 1.136 93 R CA 1.863 57.766 56.100 -0.328 0.000 0.959 93 R CB -0.141 30.002 30.300 -0.262 0.000 0.856 93 R HN 0.287 nan 8.270 nan 0.000 0.437 94 M N -0.049 119.367 119.600 -0.306 0.000 2.159 94 M HA -0.114 4.366 4.480 0.000 0.000 0.263 94 M C 2.228 178.460 176.300 -0.113 0.000 1.063 94 M CA 1.139 56.341 55.300 -0.162 0.000 1.110 94 M CB -0.619 31.976 32.600 -0.007 0.000 1.374 94 M HN 0.074 nan 8.290 nan 0.000 0.411 95 V N 0.578 120.458 119.914 -0.058 0.000 2.343 95 V HA -0.256 3.864 4.120 0.000 0.000 0.247 95 V C 2.640 178.677 176.094 -0.095 0.000 1.051 95 V CA 2.276 64.564 62.300 -0.020 0.000 1.036 95 V CB -1.640 30.240 31.823 0.094 0.000 0.654 95 V HN 0.609 nan 8.190 nan 0.000 0.451 96 T N -2.295 112.186 114.554 -0.121 0.000 2.833 96 T HA -0.225 4.125 4.350 0.000 0.000 0.269 96 T C 1.848 176.548 174.700 -0.000 0.000 1.054 96 T CA 1.515 63.569 62.100 -0.077 0.000 1.135 96 T CB -0.523 68.296 68.868 -0.081 0.000 0.869 96 T HN 0.397 nan 8.240 nan 0.000 0.466 97 Y N 1.157 121.419 120.300 -0.062 0.000 2.200 97 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 97 Y C 3.191 178.986 175.900 -0.175 0.000 1.137 97 Y CA -0.779 57.278 58.100 -0.073 0.000 1.163 97 Y CB -1.427 37.026 38.460 -0.012 0.000 0.988 97 Y HN 0.343 nan 8.280 nan 0.000 0.518 98 C N -0.252 118.954 119.300 -0.158 0.000 2.425 98 C HA -0.157 4.303 4.460 0.000 0.000 0.277 98 C C 2.893 177.551 174.990 -0.554 0.000 1.280 98 C CA 0.669 59.359 59.018 -0.545 0.000 1.744 98 C CB -1.464 25.573 27.740 -1.172 0.000 1.989 98 C HN 0.482 nan 8.230 nan 0.000 0.491 99 L N 0.042 121.052 121.223 -0.355 0.000 2.093 99 L HA -0.106 4.234 4.340 0.000 0.000 0.208 99 L C 2.567 179.429 176.870 -0.013 0.000 1.085 99 L CA 1.078 55.866 54.840 -0.087 0.000 0.755 99 L CB -0.527 41.539 42.059 0.011 0.000 0.904 99 L HN 0.201 nan 8.230 nan 0.000 0.435 100 V N -0.383 119.526 119.914 -0.008 0.000 2.379 100 V HA -0.176 3.945 4.120 0.000 0.000 0.245 100 V C 2.210 178.309 176.094 0.008 0.000 1.044 100 V CA 1.672 63.987 62.300 0.026 0.000 1.036 100 V CB 0.199 32.059 31.823 0.063 0.000 0.664 100 V HN 0.461 nan 8.190 nan 0.000 0.453 101 V N -1.735 118.161 119.914 -0.029 0.000 3.608 101 V HA 0.493 4.614 4.120 0.000 0.000 0.269 101 V C 1.448 177.528 176.094 -0.024 0.000 1.245 101 V CA 0.832 63.113 62.300 -0.032 0.000 1.138 101 V CB -0.390 31.395 31.823 -0.063 0.000 0.841 101 V HN 0.740 nan 8.190 nan 0.000 0.451 102 G N -0.489 108.301 108.800 -0.017 0.000 2.160 102 G HA2 0.195 4.155 3.960 0.000 0.000 0.244 102 G HA3 0.195 4.155 3.960 0.000 0.000 0.244 102 G C 0.151 175.092 174.900 0.069 0.000 1.022 102 G CA 0.195 45.325 45.100 0.051 0.000 0.741 102 G HN 1.974 nan 8.290 nan 0.000 0.508 103 A N -2.036 120.774 122.820 -0.017 0.000 2.564 103 A HA 0.905 5.226 4.320 0.000 0.000 0.291 103 A C 1.029 178.526 177.584 -0.145 0.000 1.102 103 A CA 0.755 52.796 52.037 0.007 0.000 0.660 103 A CB -0.176 18.802 19.000 -0.037 0.000 1.283 103 A HN 1.523 nan 8.150 nan 0.000 0.430 104 T N -1.983 112.498 114.554 -0.122 0.000 3.118 104 T HA 0.185 4.535 4.350 0.000 0.000 0.260 104 T C 1.847 176.439 174.700 -0.179 0.000 1.139 104 T CA 1.705 63.653 62.100 -0.254 0.000 1.085 104 T CB -0.521 67.984 68.868 -0.606 0.000 0.934 104 T HN 1.656 nan 8.240 nan 0.000 0.518 105 G N 3.087 111.793 108.800 -0.157 0.000 2.703 105 G HA2 -0.248 3.712 3.960 0.000 0.000 0.222 105 G HA3 -0.248 3.712 3.960 0.000 0.000 0.222 105 G C -0.550 174.195 174.900 -0.258 0.000 1.183 105 G CA 1.214 46.212 45.100 -0.170 0.000 0.775 105 G HN 0.468 nan 8.290 nan 0.000 0.615 106 P HA -0.100 nan 4.420 nan 0.000 0.215 106 P C 2.092 179.224 177.300 -0.281 0.000 1.157 106 P CA 1.432 64.291 63.100 -0.403 0.000 0.868 106 P CB -0.171 31.496 31.700 -0.054 0.000 0.788 107 M N -0.725 118.818 119.600 -0.094 0.000 2.132 107 M HA -0.153 4.327 4.480 0.000 0.000 0.263 107 M C 1.291 177.593 176.300 0.004 0.000 1.065 107 M CA 1.890 57.193 55.300 0.005 0.000 1.122 107 M CB -0.441 32.213 32.600 0.089 0.000 1.365 107 M HN -0.202 nan 8.290 nan 0.000 0.411 108 D N 0.251 120.651 120.400 0.001 0.000 2.104 108 D HA -0.228 4.412 4.640 0.000 0.000 0.194 108 D C 1.791 178.054 176.300 -0.061 0.000 0.994 108 D CA 1.734 55.748 54.000 0.023 0.000 0.830 108 D CB -0.338 40.474 40.800 0.020 0.000 0.959 108 D HN 0.606 nan 8.370 nan 0.000 0.452 109 E N -0.731 119.353 120.200 -0.193 0.000 2.076 109 E HA -0.150 4.200 4.350 0.000 0.000 0.190 109 E C 1.564 178.130 176.600 -0.056 0.000 0.979 109 E CA 0.678 56.950 56.400 -0.215 0.000 0.807 109 E CB 0.045 29.492 29.700 -0.423 0.000 0.761 109 E HN 0.244 nan 8.360 nan 0.000 0.454 110 Y N -0.383 119.890 120.300 -0.045 0.000 2.490 110 Y HA 0.169 4.720 4.550 0.000 0.000 0.285 110 Y C 1.787 177.617 175.900 -0.116 0.000 1.117 110 Y CA 0.299 58.353 58.100 -0.078 0.000 1.262 110 Y CB 0.088 38.507 38.460 -0.069 0.000 1.043 110 Y HN 0.132 nan 8.280 nan 0.000 0.553 111 L N -2.048 119.199 121.223 0.039 0.000 2.688 111 L HA 0.228 4.568 4.340 0.000 0.000 0.216 111 L C 1.590 178.416 176.870 -0.072 0.000 1.036 111 L CA 0.428 55.218 54.840 -0.083 0.000 0.906 111 L CB -0.057 41.878 42.059 -0.207 0.000 1.501 111 L HN -0.096 nan 8.230 nan 0.000 0.489 112 I N 1.330 121.882 120.570 -0.029 0.000 2.500 112 I HA -0.014 4.156 4.170 0.000 0.000 0.252 112 I C 1.269 177.383 176.117 -0.004 0.000 1.142 112 I CA 0.483 61.777 61.300 -0.010 0.000 1.451 112 I CB -0.179 37.839 38.000 0.029 0.000 1.093 112 I HN 0.224 nan 8.210 nan 0.000 0.430 113 A N 0.967 123.788 122.820 0.001 0.000 2.491 113 A HA 0.409 4.729 4.320 0.000 0.000 0.261 113 A C 1.341 178.929 177.584 0.007 0.000 1.101 113 A CA 0.610 52.650 52.037 0.004 0.000 0.772 113 A CB -0.502 18.500 19.000 0.003 0.000 1.043 113 A HN 0.698 nan 8.150 nan 0.000 0.501 114 G N 1.397 110.203 108.800 0.009 0.000 2.199 114 G HA2 -0.245 3.716 3.960 0.000 0.000 0.254 114 G HA3 -0.245 3.716 3.960 0.000 0.000 0.254 114 G C 0.846 175.758 174.900 0.019 0.000 0.982 114 G CA 0.667 45.778 45.100 0.017 0.000 0.632 114 G HN 1.398 nan 8.290 nan 0.000 0.529 115 L N 1.702 122.928 121.223 0.004 0.000 2.012 115 L HA 0.106 4.446 4.340 0.000 0.000 0.210 115 L C 2.775 179.653 176.870 0.013 0.000 1.073 115 L CA 3.324 58.164 54.840 -0.001 0.000 0.748 115 L CB -0.867 41.182 42.059 -0.016 0.000 0.891 115 L HN 0.446 nan 8.230 nan 0.000 0.431 116 S N -1.085 114.619 115.700 0.008 0.000 2.368 116 S HA -0.190 4.280 4.470 0.000 0.000 0.225 116 S C 1.819 176.428 174.600 0.015 0.000 1.030 116 S CA 1.392 59.596 58.200 0.006 0.000 0.999 116 S CB -0.259 62.940 63.200 -0.002 0.000 0.844 116 S HN 0.604 nan 8.310 nan 0.000 0.459 117 E N 1.117 121.329 120.200 0.020 0.000 2.051 117 E HA -0.047 4.303 4.350 0.000 0.000 0.192 117 E C 1.872 178.504 176.600 0.053 0.000 0.991 117 E CA 1.045 57.458 56.400 0.022 0.000 0.799 117 E CB -0.471 29.244 29.700 0.023 0.000 0.748 117 E HN 0.456 nan 8.360 nan 0.000 0.449 118 I N 1.309 121.941 120.570 0.104 0.000 2.202 118 I HA -0.217 3.953 4.170 0.000 0.000 0.242 118 I C 1.634 177.895 176.117 0.238 0.000 1.091 118 I CA 1.158 62.596 61.300 0.230 0.000 1.368 118 I CB -0.529 37.588 38.000 0.195 0.000 1.058 118 I HN 0.064 nan 8.210 nan 0.000 0.410 119 N N 0.134 118.907 118.700 0.121 0.000 2.244 119 N HA -0.183 4.557 4.740 0.000 0.000 0.183 119 N C 2.001 177.542 175.510 0.053 0.000 1.016 119 N CA 0.964 54.070 53.050 0.092 0.000 0.866 119 N CB -0.348 38.159 38.487 0.033 0.000 0.980 119 N HN 0.381 nan 8.380 nan 0.000 0.430 120 R N 0.491 121.006 120.500 0.024 0.000 2.062 120 R HA 0.098 4.438 4.340 0.000 0.000 0.229 120 R C 1.971 178.250 176.300 -0.035 0.000 1.128 120 R CA 1.396 57.489 56.100 -0.011 0.000 0.960 120 R CB -0.106 30.182 30.300 -0.020 0.000 0.855 120 R HN -0.005 nan 8.270 nan 0.000 0.432 121 S N 0.041 115.698 115.700 -0.071 0.000 2.368 121 S HA -0.054 4.416 4.470 0.000 0.000 0.224 121 S C 1.185 175.584 174.600 -0.335 0.000 1.029 121 S CA 1.119 59.169 58.200 -0.250 0.000 0.988 121 S CB -0.120 62.822 63.200 -0.430 0.000 0.838 121 S HN 0.304 nan 8.310 nan 0.000 0.462 122 F N 1.175 121.137 119.950 0.020 0.000 2.765 122 F HA 0.260 4.787 4.527 0.000 0.000 0.302 122 F C 0.688 176.500 175.800 0.020 0.000 1.111 122 F CA -0.226 57.793 58.000 0.032 0.000 1.359 122 F CB -0.494 38.536 39.000 0.050 0.000 1.097 122 F HN 0.059 nan 8.300 nan 0.000 0.577 123 E N 1.058 121.322 120.200 0.106 0.000 2.320 123 E HA -0.221 4.129 4.350 0.000 0.000 0.234 123 E C -0.638 175.939 176.600 -0.039 0.000 1.183 123 E CA 0.033 56.448 56.400 0.025 0.000 0.713 123 E CB -1.731 27.998 29.700 0.048 0.000 1.226 123 E HN 0.369 nan 8.360 nan 0.000 0.382 124 L N 0.488 121.700 121.223 -0.018 0.000 2.307 124 L HA 0.351 4.692 4.340 0.000 0.000 0.282 124 L C 0.723 177.302 176.870 -0.484 0.000 1.051 124 L CA -0.528 54.255 54.840 -0.095 0.000 0.804 124 L CB 1.743 43.967 42.059 0.274 0.000 1.197 124 L HN -0.006 nan 8.230 nan 0.000 0.431 125 S N 2.989 117.827 115.700 -1.437 0.000 2.465 125 S HA 0.291 4.761 4.470 0.000 0.000 0.279 125 S C -1.638 172.598 174.600 -0.606 0.000 1.201 125 S CA -1.418 56.048 58.200 -1.223 0.000 1.053 125 S CB 1.140 63.135 63.200 -2.007 0.000 0.953 125 S HN 0.359 nan 8.310 nan 0.000 0.488 126 P HA -0.066 nan 4.420 nan 0.000 0.219 126 P C 1.152 178.435 177.300 -0.028 0.000 1.146 126 P CA 0.947 64.044 63.100 -0.004 0.000 0.808 126 P CB 0.111 31.795 31.700 -0.025 0.000 0.779 127 S N -1.939 113.646 115.700 -0.191 0.000 2.423 127 S HA -0.125 4.345 4.470 0.000 0.000 0.231 127 S C 1.437 175.995 174.600 -0.070 0.000 1.014 127 S CA 0.726 58.885 58.200 -0.068 0.000 0.965 127 S CB -0.858 62.348 63.200 0.009 0.000 0.785 127 S HN 0.251 nan 8.310 nan 0.000 0.495 128 W N 1.014 122.022 121.300 -0.487 0.000 2.381 128 W HA 0.037 4.697 4.660 0.000 0.000 0.301 128 W C 1.783 178.019 176.519 -0.471 0.000 1.205 128 W CA 0.125 57.061 57.345 -0.681 0.000 1.285 128 W CB -1.474 27.457 29.460 -0.881 0.000 1.133 128 W HN 0.402 nan 8.180 nan 0.000 0.521 129 Y N -0.201 120.118 120.300 0.031 0.000 2.373 129 Y HA -0.063 4.487 4.550 0.000 0.000 0.293 129 Y C 2.437 178.253 175.900 -0.141 0.000 1.129 129 Y CA 0.870 58.878 58.100 -0.153 0.000 1.226 129 Y CB -1.039 37.228 38.460 -0.321 0.000 1.000 129 Y HN -0.168 nan 8.280 nan 0.000 0.549 130 I N -0.196 120.426 120.570 0.087 0.000 2.252 130 I HA -0.251 3.919 4.170 0.000 0.000 0.245 130 I C 2.484 178.660 176.117 0.099 0.000 1.102 130 I CA 1.558 62.906 61.300 0.080 0.000 1.385 130 I CB -0.208 37.849 38.000 0.095 0.000 1.064 130 I HN 0.151 nan 8.210 nan 0.000 0.414 131 E N 1.776 122.068 120.200 0.153 0.000 2.058 131 E HA -0.244 4.106 4.350 0.000 0.000 0.194 131 E C 2.093 178.756 176.600 0.106 0.000 0.997 131 E CA 2.069 58.572 56.400 0.173 0.000 0.801 131 E CB -0.268 29.631 29.700 0.330 0.000 0.746 131 E HN 0.403 nan 8.360 nan 0.000 0.450 132 A N 0.363 123.205 122.820 0.036 0.000 1.933 132 A HA -0.117 4.203 4.320 0.000 0.000 0.218 132 A C 2.400 180.034 177.584 0.084 0.000 1.175 132 A CA 1.551 53.592 52.037 0.007 0.000 0.628 132 A CB -0.732 18.221 19.000 -0.077 0.000 0.814 132 A HN 0.354 nan 8.150 nan 0.000 0.444 133 L N -0.584 120.669 121.223 0.051 0.000 2.093 133 L HA -0.152 4.189 4.340 0.000 0.000 0.208 133 L C 2.634 179.565 176.870 0.101 0.000 1.085 133 L CA 1.160 56.048 54.840 0.079 0.000 0.755 133 L CB -0.559 41.532 42.059 0.054 0.000 0.904 133 L HN 0.377 nan 8.230 nan 0.000 0.435 134 E N -0.283 119.974 120.200 0.094 0.000 2.051 134 E HA -0.278 4.072 4.350 0.000 0.000 0.192 134 E C 2.059 178.696 176.600 0.061 0.000 0.991 134 E CA 1.540 57.983 56.400 0.071 0.000 0.799 134 E CB -0.478 29.265 29.700 0.072 0.000 0.748 134 E HN 0.499 nan 8.360 nan 0.000 0.449 135 Y N 1.518 121.813 120.300 -0.008 0.000 2.207 135 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 135 Y C 2.170 178.055 175.900 -0.025 0.000 1.156 135 Y CA 1.337 59.421 58.100 -0.026 0.000 1.182 135 Y CB -0.289 38.150 38.460 -0.035 0.000 0.979 135 Y HN -0.077 nan 8.280 nan 0.000 0.521 136 I N 0.036 120.691 120.570 0.143 0.000 2.315 136 I HA -0.289 3.881 4.170 0.000 0.000 0.248 136 I C 2.354 178.455 176.117 -0.027 0.000 1.117 136 I CA 1.427 62.780 61.300 0.087 0.000 1.404 136 I CB -0.365 37.745 38.000 0.183 0.000 1.071 136 I HN 0.131 nan 8.210 nan 0.000 0.419 137 K N 0.586 120.974 120.400 -0.019 0.000 2.057 137 K HA -0.183 4.137 4.320 0.000 0.000 0.207 137 K C 1.405 177.747 176.600 -0.430 0.000 1.049 137 K CA 1.527 57.757 56.287 -0.095 0.000 0.931 137 K CB -0.112 32.389 32.500 0.001 0.000 0.714 137 K HN 0.255 nan 8.250 nan 0.000 0.440 138 D N -0.416 119.787 120.400 -0.328 0.000 2.363 138 D HA -0.013 4.628 4.640 0.000 0.000 0.220 138 D C 0.788 176.820 176.300 -0.448 0.000 0.994 138 D CA 0.748 54.535 54.000 -0.354 0.000 0.890 138 D CB 0.445 41.087 40.800 -0.265 0.000 0.906 138 D HN 0.024 nan 8.370 nan 0.000 0.530 139 S N -0.809 114.578 115.700 -0.522 0.000 2.666 139 S HA 0.003 4.473 4.470 0.000 0.000 0.239 139 S C 1.259 175.730 174.600 -0.214 0.000 1.031 139 S CA -0.453 57.490 58.200 -0.427 0.000 1.015 139 S CB 0.118 62.932 63.200 -0.643 0.000 0.981 139 S HN 0.414 nan 8.310 nan 0.000 0.547 140 H N 1.242 120.259 119.070 -0.088 0.000 2.495 140 H HA 0.540 5.096 4.556 0.000 0.000 0.287 140 H C 1.380 176.693 175.328 -0.025 0.000 1.033 140 H CA 0.616 56.645 56.048 -0.032 0.000 1.307 140 H CB -0.597 29.163 29.762 -0.003 0.000 1.401 140 H HN 0.265 nan 8.280 nan 0.000 0.555 141 A N -0.679 122.193 122.820 0.086 0.000 2.979 141 A HA -0.233 4.087 4.320 0.000 0.000 0.260 141 A C 0.361 178.065 177.584 0.200 0.000 1.282 141 A CA 0.903 52.998 52.037 0.097 0.000 0.971 141 A CB -2.572 16.452 19.000 0.040 0.000 1.124 141 A HN 0.405 nan 8.150 nan 0.000 0.826 142 L N -0.371 121.104 121.223 0.419 0.000 2.476 142 L HA 0.547 4.887 4.340 0.000 0.000 0.255 142 L C 1.072 178.020 176.870 0.130 0.000 1.218 142 L CA 0.680 55.609 54.840 0.149 0.000 0.819 142 L CB 1.126 43.147 42.059 -0.064 0.000 1.119 142 L HN 0.430 nan 8.230 nan 0.000 0.485 143 S N -1.229 114.508 115.700 0.062 0.000 2.697 143 S HA 0.793 5.263 4.470 0.000 0.000 0.289 143 S C -0.033 174.586 174.600 0.031 0.000 1.149 143 S CA 0.089 58.319 58.200 0.051 0.000 0.850 143 S CB 1.346 64.568 63.200 0.037 0.000 1.151 143 S HN 1.116 nan 8.310 nan 0.000 0.491 144 G N 2.090 110.906 108.800 0.027 0.000 2.564 144 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 144 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 144 G C 0.409 175.318 174.900 0.015 0.000 1.242 144 G CA 0.692 45.803 45.100 0.018 0.000 0.951 144 G HN 0.641 nan 8.290 nan 0.000 0.564 145 Q N -0.376 119.430 119.800 0.010 0.000 2.167 145 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 145 Q C 3.147 179.148 176.000 0.001 0.000 0.970 145 Q CA 2.336 58.142 55.803 0.006 0.000 0.855 145 Q CB -0.809 27.933 28.738 0.007 0.000 0.911 145 Q HN 1.019 nan 8.270 nan 0.000 0.438 146 A N 1.017 123.836 122.820 -0.001 0.000 1.933 146 A HA -0.100 4.220 4.320 0.000 0.000 0.218 146 A C 2.294 179.848 177.584 -0.050 0.000 1.175 146 A CA 1.837 53.865 52.037 -0.016 0.000 0.628 146 A CB -0.530 18.460 19.000 -0.017 0.000 0.814 146 A HN 0.355 nan 8.150 nan 0.000 0.444 147 A N 0.086 122.886 122.820 -0.032 0.000 1.929 147 A HA -0.161 4.159 4.320 0.000 0.000 0.216 147 A C 2.013 179.599 177.584 0.003 0.000 1.176 147 A CA 1.848 53.868 52.037 -0.028 0.000 0.628 147 A CB -0.613 18.449 19.000 0.103 0.000 0.816 147 A HN 0.563 nan 8.150 nan 0.000 0.444 148 N N 0.104 118.808 118.700 0.007 0.000 2.084 148 N HA -0.167 4.573 4.740 0.000 0.000 0.190 148 N C 1.665 177.157 175.510 -0.029 0.000 1.030 148 N CA 1.746 54.795 53.050 -0.002 0.000 0.849 148 N CB -0.292 38.191 38.487 -0.007 0.000 1.012 148 N HN 0.412 nan 8.380 nan 0.000 0.423 149 E N 0.506 120.691 120.200 -0.024 0.000 2.038 149 E HA -0.146 4.204 4.350 0.000 0.000 0.195 149 E C 1.887 178.505 176.600 0.029 0.000 1.000 149 E CA 1.223 57.615 56.400 -0.013 0.000 0.803 149 E CB -0.615 29.113 29.700 0.047 0.000 0.750 149 E HN 0.466 nan 8.360 nan 0.000 0.448 150 A N 1.992 124.816 122.820 0.006 0.000 1.883 150 A HA -0.230 4.090 4.320 0.000 0.000 0.217 150 A C 1.935 179.566 177.584 0.078 0.000 1.186 150 A CA 1.886 53.928 52.037 0.010 0.000 0.624 150 A CB -0.586 18.261 19.000 -0.255 0.000 0.822 150 A HN 0.181 nan 8.150 nan 0.000 0.444 151 N N -0.428 118.316 118.700 0.073 0.000 2.244 151 N HA -0.082 4.658 4.740 0.000 0.000 0.183 151 N C 1.688 177.229 175.510 0.053 0.000 1.016 151 N CA 1.710 54.828 53.050 0.113 0.000 0.866 151 N CB -0.843 37.715 38.487 0.119 0.000 0.980 151 N HN 0.511 nan 8.380 nan 0.000 0.430 152 T N 0.419 114.944 114.554 -0.047 0.000 2.746 152 T HA -0.111 4.239 4.350 0.000 0.000 0.267 152 T C 1.510 176.124 174.700 -0.143 0.000 1.039 152 T CA 1.112 63.120 62.100 -0.153 0.000 1.142 152 T CB -0.327 68.335 68.868 -0.343 0.000 0.866 152 T HN 0.243 nan 8.240 nan 0.000 0.444 153 Y N 0.953 121.301 120.300 0.080 0.000 2.314 153 Y HA 0.184 4.734 4.550 0.000 0.000 0.293 153 Y C 2.114 178.124 175.900 0.183 0.000 1.129 153 Y CA 0.090 58.257 58.100 0.111 0.000 1.201 153 Y CB -0.606 37.886 38.460 0.054 0.000 0.999 153 Y HN 0.149 nan 8.280 nan 0.000 0.541 154 L N -0.563 120.826 121.223 0.276 0.000 2.093 154 L HA -0.192 4.148 4.340 0.000 0.000 0.208 154 L C 1.826 178.816 176.870 0.201 0.000 1.085 154 L CA 1.248 56.230 54.840 0.236 0.000 0.755 154 L CB -0.375 41.803 42.059 0.197 0.000 0.904 154 L HN 0.127 nan 8.230 nan 0.000 0.435 155 D N -0.977 119.521 120.400 0.164 0.000 2.183 155 D HA -0.201 4.439 4.640 0.000 0.000 0.203 155 D C 1.894 178.290 176.300 0.160 0.000 0.969 155 D CA 0.991 55.068 54.000 0.128 0.000 0.842 155 D CB 0.010 40.862 40.800 0.087 0.000 0.957 155 D HN 0.316 nan 8.370 nan 0.000 0.484 156 Y N 1.822 122.170 120.300 0.080 0.000 2.181 156 Y HA -0.200 4.351 4.550 0.000 0.000 0.288 156 Y C 2.262 178.235 175.900 0.122 0.000 1.146 156 Y CA 1.753 59.909 58.100 0.094 0.000 1.164 156 Y CB -0.216 38.322 38.460 0.129 0.000 0.982 156 Y HN -0.059 nan 8.280 nan 0.000 0.515 157 A N 0.503 123.477 122.820 0.258 0.000 1.877 157 A HA -0.185 4.135 4.320 0.000 0.000 0.216 157 A C 2.290 179.932 177.584 0.097 0.000 1.186 157 A CA 1.984 54.142 52.037 0.202 0.000 0.620 157 A CB -1.176 18.036 19.000 0.354 0.000 0.822 157 A HN 0.579 nan 8.150 nan 0.000 0.443 158 I N 0.156 120.780 120.570 0.091 0.000 2.208 158 I HA -0.307 3.864 4.170 0.000 0.000 0.245 158 I C 2.227 178.349 176.117 0.008 0.000 1.097 158 I CA 1.344 62.676 61.300 0.054 0.000 1.363 158 I CB -0.426 37.611 38.000 0.062 0.000 1.051 158 I HN 0.387 nan 8.210 nan 0.000 0.413 159 N N 0.794 119.473 118.700 -0.035 0.000 2.244 159 N HA -0.109 4.631 4.740 0.000 0.000 0.183 159 N C 1.870 177.307 175.510 -0.121 0.000 1.016 159 N CA 1.435 54.438 53.050 -0.078 0.000 0.866 159 N CB -0.076 38.349 38.487 -0.105 0.000 0.980 159 N HN 0.349 nan 8.380 nan 0.000 0.430 160 A N 0.753 123.465 122.820 -0.180 0.000 2.015 160 A HA -0.003 4.317 4.320 0.000 0.000 0.219 160 A C 2.070 179.625 177.584 -0.047 0.000 1.163 160 A CA 0.752 52.697 52.037 -0.154 0.000 0.646 160 A CB -0.333 18.564 19.000 -0.171 0.000 0.806 160 A HN 0.200 nan 8.150 nan 0.000 0.448 161 L N 0.036 121.254 121.223 -0.008 0.000 2.592 161 L HA 0.113 4.453 4.340 0.000 0.000 0.227 161 L C 0.790 177.663 176.870 0.005 0.000 1.127 161 L CA 0.379 55.231 54.840 0.020 0.000 0.884 161 L CB -0.064 42.029 42.059 0.056 0.000 1.065 161 L HN 0.517 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.695 115.700 -0.008 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.205 63.200 0.008 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517