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 3oar_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 M N 2.023 121.619 119.600 -0.007 0.000 2.793 2 M HA 0.065 4.545 4.480 -0.000 0.000 0.215 2 M C 0.783 177.078 176.300 -0.008 0.000 1.087 2 M CA 0.922 56.218 55.300 -0.007 0.000 1.033 2 M CB -1.498 31.099 32.600 -0.004 0.000 1.760 2 M HN 0.715 nan 8.290 nan 0.000 0.514 3 Q N 1.180 120.974 119.800 -0.009 0.000 2.124 3 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 3 Q C 0.220 176.213 176.000 -0.012 0.000 0.977 3 Q CA 1.331 57.128 55.803 -0.009 0.000 0.850 3 Q CB 0.009 28.741 28.738 -0.010 0.000 0.901 3 Q HN 0.558 nan 8.270 nan 0.000 0.429 4 D N -0.740 119.650 120.400 -0.016 0.000 2.462 4 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 4 D C -2.127 174.160 176.300 -0.021 0.000 1.117 4 D CA -2.244 51.743 54.000 -0.021 0.000 0.900 4 D CB 1.391 42.173 40.800 -0.029 0.000 1.039 4 D HN -0.120 nan 8.370 nan 0.000 0.516 5 P HA 0.015 nan 4.420 nan 0.000 0.219 5 P C 1.843 179.129 177.300 -0.022 0.000 1.154 5 P CA 0.043 63.133 63.100 -0.016 0.000 0.826 5 P CB 0.679 32.373 31.700 -0.011 0.000 0.795 6 I N 0.687 121.242 120.570 -0.026 0.000 2.091 6 I HA -0.253 3.917 4.170 -0.000 0.000 0.239 6 I C 2.301 178.393 176.117 -0.040 0.000 1.061 6 I CA 1.966 63.246 61.300 -0.034 0.000 1.317 6 I CB -1.960 36.019 38.000 -0.036 0.000 1.031 6 I HN -0.078 nan 8.210 nan 0.000 0.401 7 A N 0.410 123.204 122.820 -0.044 0.000 1.958 7 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 7 A C 2.110 179.670 177.584 -0.040 0.000 1.178 7 A CA 2.536 54.544 52.037 -0.048 0.000 0.642 7 A CB -1.100 17.871 19.000 -0.048 0.000 0.816 7 A HN 0.546 nan 8.150 nan 0.000 0.453 8 D N -1.209 119.172 120.400 -0.031 0.000 2.084 8 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 8 D C 1.992 178.276 176.300 -0.026 0.000 0.990 8 D CA 1.770 55.755 54.000 -0.025 0.000 0.826 8 D CB -0.192 40.597 40.800 -0.018 0.000 0.971 8 D HN 0.457 nan 8.370 nan 0.000 0.453 9 M N -0.148 119.435 119.600 -0.028 0.000 2.108 9 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 9 M C 1.671 177.948 176.300 -0.038 0.000 1.066 9 M CA 1.414 56.696 55.300 -0.030 0.000 1.107 9 M CB -0.057 32.521 32.600 -0.036 0.000 1.356 9 M HN 0.147 nan 8.290 nan 0.000 0.406 10 L N -0.591 120.604 121.223 -0.047 0.000 2.291 10 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 10 L C 2.383 179.222 176.870 -0.052 0.000 1.120 10 L CA 1.494 56.299 54.840 -0.058 0.000 0.799 10 L CB -1.199 40.820 42.059 -0.068 0.000 0.925 10 L HN 0.490 nan 8.230 nan 0.000 0.446 11 T N -3.521 111.009 114.554 -0.041 0.000 3.035 11 T HA -0.032 4.318 4.350 -0.000 0.000 0.259 11 T C 2.016 176.703 174.700 -0.023 0.000 1.078 11 T CA 0.128 62.209 62.100 -0.033 0.000 1.132 11 T CB -0.038 68.812 68.868 -0.029 0.000 0.900 11 T HN 0.185 nan 8.240 nan 0.000 0.480 12 R N 0.581 121.070 120.500 -0.019 0.000 2.075 12 R HA 0.150 4.490 4.340 -0.000 0.000 0.232 12 R C 2.421 178.716 176.300 -0.008 0.000 1.126 12 R CA 1.349 57.444 56.100 -0.008 0.000 0.963 12 R CB -0.501 29.797 30.300 -0.004 0.000 0.858 12 R HN 0.411 nan 8.270 nan 0.000 0.435 13 I N 0.104 120.661 120.570 -0.022 0.000 2.099 13 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 13 I C 2.732 178.829 176.117 -0.035 0.000 1.066 13 I CA 1.389 62.670 61.300 -0.031 0.000 1.324 13 I CB -0.390 37.578 38.000 -0.053 0.000 1.037 13 I HN 0.187 nan 8.210 nan 0.000 0.401 14 R N 1.041 121.515 120.500 -0.042 0.000 2.096 14 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 14 R C 2.168 178.457 176.300 -0.017 0.000 1.139 14 R CA 2.161 58.237 56.100 -0.041 0.000 0.952 14 R CB -0.174 30.100 30.300 -0.043 0.000 0.854 14 R HN 0.423 nan 8.270 nan 0.000 0.436 15 N N -0.484 118.212 118.700 -0.007 0.000 2.135 15 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 15 N C 1.774 177.300 175.510 0.027 0.000 1.027 15 N CA 1.301 54.356 53.050 0.008 0.000 0.849 15 N CB -0.706 37.785 38.487 0.006 0.000 1.002 15 N HN 0.379 nan 8.380 nan 0.000 0.425 16 G N 2.173 110.990 108.800 0.028 0.000 2.599 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 16 G C 1.467 176.424 174.900 0.094 0.000 1.193 16 G CA 0.828 45.961 45.100 0.055 0.000 0.778 16 G HN 0.292 nan 8.290 nan 0.000 0.589 17 Q N 0.280 120.108 119.800 0.046 0.000 2.061 17 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 17 Q C 3.064 179.141 176.000 0.129 0.000 0.984 17 Q CA 1.558 57.385 55.803 0.039 0.000 0.846 17 Q CB -0.607 28.087 28.738 -0.074 0.000 0.902 17 Q HN 0.488 nan 8.270 nan 0.000 0.421 18 A N 0.851 123.715 122.820 0.073 0.000 2.019 18 A HA -0.041 4.278 4.320 -0.000 0.000 0.219 18 A C 2.074 179.710 177.584 0.086 0.000 1.164 18 A CA 1.612 53.692 52.037 0.071 0.000 0.644 18 A CB -0.356 18.666 19.000 0.036 0.000 0.805 18 A HN 0.345 nan 8.150 nan 0.000 0.449 19 A N -1.450 121.424 122.820 0.091 0.000 2.251 19 A HA 0.278 4.598 4.320 -0.000 0.000 0.209 19 A C 0.936 178.568 177.584 0.081 0.000 1.187 19 A CA 0.792 52.871 52.037 0.070 0.000 0.823 19 A CB -0.716 18.316 19.000 0.053 0.000 0.846 19 A HN 0.709 nan 8.150 nan 0.000 0.486 20 N N -1.080 117.719 118.700 0.164 0.000 2.732 20 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 20 N C -0.522 174.971 175.510 -0.027 0.000 1.097 20 N CA 1.083 54.179 53.050 0.076 0.000 0.812 20 N CB -1.028 37.413 38.487 -0.076 0.000 1.148 20 N HN 0.371 nan 8.380 nan 0.000 0.572 21 K N 0.280 120.745 120.400 0.109 0.000 2.448 21 K HA 0.203 4.523 4.320 -0.000 0.000 0.278 21 K C 1.431 178.128 176.600 0.162 0.000 1.009 21 K CA 0.669 57.005 56.287 0.081 0.000 0.995 21 K CB 0.332 32.882 32.500 0.084 0.000 0.917 21 K HN 0.270 nan 8.250 nan 0.000 0.481 22 A N 2.802 125.672 122.820 0.084 0.000 1.859 22 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 22 A C 1.030 178.745 177.584 0.218 0.000 1.198 22 A CA 2.215 54.343 52.037 0.151 0.000 0.629 22 A CB -0.194 18.846 19.000 0.067 0.000 0.830 22 A HN 0.805 nan 8.150 nan 0.000 0.446 23 A N -3.078 119.822 122.820 0.133 0.000 2.548 23 A HA 0.768 5.088 4.320 -0.000 0.000 0.282 23 A C -0.707 176.927 177.584 0.083 0.000 1.288 23 A CA 0.150 52.252 52.037 0.108 0.000 0.748 23 A CB 0.818 19.870 19.000 0.087 0.000 1.339 23 A HN 1.556 nan 8.150 nan 0.000 0.475 24 V N -1.709 118.245 119.914 0.066 0.000 3.278 24 V HA 0.695 4.815 4.120 -0.000 0.000 0.288 24 V C -0.905 175.217 176.094 0.047 0.000 1.514 24 V CA 0.527 62.858 62.300 0.051 0.000 1.051 24 V CB 1.902 33.752 31.823 0.046 0.000 1.163 24 V HN 1.649 nan 8.190 nan 0.000 0.458 25 T N 4.811 119.387 114.554 0.038 0.000 2.887 25 T HA 0.906 5.256 4.350 -0.000 0.000 0.292 25 T C -0.896 173.821 174.700 0.028 0.000 1.087 25 T CA -0.111 62.011 62.100 0.037 0.000 1.009 25 T CB 1.560 70.449 68.868 0.036 0.000 1.203 25 T HN 1.273 nan 8.240 nan 0.000 0.518 26 M N 0.747 120.364 119.600 0.029 0.000 2.949 26 M HA 0.588 5.068 4.480 -0.000 0.000 0.270 26 M C -3.126 173.188 176.300 0.024 0.000 1.221 26 M CA -2.088 53.225 55.300 0.021 0.000 0.818 26 M CB 1.788 34.397 32.600 0.015 0.000 1.635 26 M HN 0.267 nan 8.290 nan 0.000 0.492 27 P HA 0.180 nan 4.420 nan 0.000 0.285 27 P C -0.419 176.894 177.300 0.022 0.000 1.259 27 P CA 0.052 63.164 63.100 0.020 0.000 0.794 27 P CB 1.544 33.252 31.700 0.014 0.000 0.940 28 S N 2.463 118.181 115.700 0.029 0.000 2.576 28 S HA 0.286 4.756 4.470 -0.000 0.000 0.272 28 S C 0.242 174.857 174.600 0.025 0.000 1.352 28 S CA 0.383 58.604 58.200 0.035 0.000 1.021 28 S CB -0.543 62.684 63.200 0.045 0.000 0.887 28 S HN 0.573 nan 8.310 nan 0.000 0.542 29 S N 2.192 117.906 115.700 0.024 0.000 2.753 29 S HA 0.256 4.726 4.470 -0.000 0.000 0.147 29 S C 0.179 174.788 174.600 0.016 0.000 0.980 29 S CA -0.742 57.468 58.200 0.017 0.000 1.044 29 S CB 0.087 63.292 63.200 0.009 0.000 1.715 29 S HN 0.767 nan 8.310 nan 0.000 0.515 30 K N 0.711 121.126 120.400 0.025 0.000 5.240 30 K HA -0.313 4.007 4.320 -0.000 0.000 0.296 30 K C 1.511 178.119 176.600 0.013 0.000 0.663 30 K CA 2.085 58.387 56.287 0.025 0.000 1.051 30 K CB -1.765 30.748 32.500 0.022 0.000 0.767 30 K HN 0.728 nan 8.250 nan 0.000 0.850 31 L N 2.089 123.317 121.223 0.008 0.000 2.034 31 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 31 L C 2.660 179.519 176.870 -0.018 0.000 1.077 31 L CA 3.028 57.867 54.840 -0.001 0.000 0.769 31 L CB -0.548 41.512 42.059 0.002 0.000 0.890 31 L HN 0.517 nan 8.230 nan 0.000 0.435 32 K N -1.092 119.296 120.400 -0.019 0.000 2.032 32 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 32 K C 1.843 178.401 176.600 -0.070 0.000 1.048 32 K CA 2.099 58.364 56.287 -0.037 0.000 0.927 32 K CB -0.199 32.288 32.500 -0.022 0.000 0.712 32 K HN 0.346 nan 8.250 nan 0.000 0.441 33 V N 1.495 121.384 119.914 -0.042 0.000 2.220 33 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 33 V C 2.279 178.279 176.094 -0.158 0.000 1.049 33 V CA 2.092 64.356 62.300 -0.059 0.000 1.003 33 V CB -0.944 30.918 31.823 0.065 0.000 0.634 33 V HN 0.515 nan 8.190 nan 0.000 0.444 34 A N -1.186 121.598 122.820 -0.060 0.000 2.276 34 A HA 0.026 4.346 4.320 -0.000 0.000 0.205 34 A C 1.924 179.451 177.584 -0.094 0.000 1.234 34 A CA 1.098 53.105 52.037 -0.050 0.000 0.797 34 A CB -0.645 18.356 19.000 0.000 0.000 0.769 34 A HN 0.592 nan 8.150 nan 0.000 0.491 35 I N -1.867 118.611 120.570 -0.153 0.000 3.136 35 I HA -0.011 4.159 4.170 -0.000 0.000 0.262 35 I C 2.754 178.737 176.117 -0.222 0.000 1.132 35 I CA 0.776 61.995 61.300 -0.134 0.000 1.450 35 I CB -0.417 37.525 38.000 -0.096 0.000 1.315 35 I HN 0.285 nan 8.210 nan 0.000 0.460 36 A N 1.134 123.722 122.820 -0.387 0.000 1.997 36 A HA -0.316 4.004 4.320 -0.000 0.000 0.221 36 A C 1.920 179.110 177.584 -0.657 0.000 1.172 36 A CA 2.598 54.292 52.037 -0.571 0.000 0.645 36 A CB -1.265 17.190 19.000 -0.908 0.000 0.813 36 A HN 0.544 nan 8.150 nan 0.000 0.454 37 N N -0.613 117.672 118.700 -0.691 0.000 2.120 37 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 37 N C 1.248 176.729 175.510 -0.049 0.000 1.024 37 N CA 1.387 54.310 53.050 -0.212 0.000 0.852 37 N CB -0.082 38.410 38.487 0.009 0.000 1.003 37 N HN 0.244 nan 8.380 nan 0.000 0.424 38 V N 0.790 120.664 119.914 -0.066 0.000 3.305 38 V HA -0.065 4.055 4.120 -0.000 0.000 0.269 38 V C 1.452 177.560 176.094 0.024 0.000 1.157 38 V CA 0.960 63.256 62.300 -0.007 0.000 1.157 38 V CB -0.322 31.503 31.823 0.002 0.000 0.772 38 V HN 0.341 nan 8.190 nan 0.000 0.498 39 L N -0.298 120.933 121.223 0.014 0.000 2.590 39 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 39 L C 2.265 179.173 176.870 0.064 0.000 1.099 39 L CA 0.417 55.324 54.840 0.112 0.000 0.872 39 L CB -0.194 41.928 42.059 0.104 0.000 1.088 39 L HN 0.143 nan 8.230 nan 0.000 0.479 40 K N 0.403 120.826 120.400 0.039 0.000 2.361 40 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 40 K C 1.192 177.793 176.600 0.001 0.000 1.039 40 K CA 0.549 56.870 56.287 0.057 0.000 1.001 40 K CB 0.440 33.042 32.500 0.171 0.000 0.795 40 K HN 0.198 nan 8.250 nan 0.000 0.495 41 E N 1.514 121.707 120.200 -0.012 0.000 1.996 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 41 E C 1.537 178.065 176.600 -0.119 0.000 1.002 41 E CA 0.978 57.353 56.400 -0.042 0.000 0.840 41 E CB -0.349 29.338 29.700 -0.021 0.000 0.786 41 E HN 0.344 nan 8.360 nan 0.000 0.469 42 E N 0.749 120.832 120.200 -0.196 0.000 2.515 42 E HA -0.045 4.305 4.350 -0.000 0.000 0.201 42 E C -0.177 176.115 176.600 -0.515 0.000 1.071 42 E CA 0.493 56.676 56.400 -0.362 0.000 0.880 42 E CB -0.275 29.137 29.700 -0.481 0.000 0.828 42 E HN 0.419 nan 8.360 nan 0.000 0.540 43 G N 0.851 109.441 108.800 -0.350 0.000 2.547 43 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 43 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 43 G C -0.137 174.539 174.900 -0.372 0.000 0.871 43 G CA 0.045 44.987 45.100 -0.264 0.000 1.142 43 G HN 0.264 nan 8.290 nan 0.000 0.362 44 F N 0.800 120.729 119.950 -0.034 0.000 2.831 44 F HA 0.356 4.883 4.527 0.000 0.000 0.334 44 F C 1.353 177.122 175.800 -0.052 0.000 1.071 44 F CA 0.029 58.001 58.000 -0.046 0.000 1.172 44 F CB 0.482 39.457 39.000 -0.042 0.000 1.054 44 F HN 0.635 nan 8.300 nan 0.000 0.572 45 I N -3.589 117.055 120.570 0.124 0.000 2.752 45 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 45 I C 0.804 176.962 176.117 0.068 0.000 1.219 45 I CA -0.897 60.450 61.300 0.080 0.000 1.030 45 I CB 2.144 40.196 38.000 0.087 0.000 1.259 45 I HN -0.294 nan 8.210 nan 0.000 0.423 46 E N 2.823 123.060 120.200 0.060 0.000 2.070 46 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 46 E C 0.132 176.776 176.600 0.073 0.000 1.004 46 E CA 2.686 59.118 56.400 0.054 0.000 0.805 46 E CB 0.195 29.930 29.700 0.058 0.000 0.744 46 E HN 0.981 nan 8.360 nan 0.000 0.451 47 D N -3.289 117.181 120.400 0.116 0.000 3.235 47 D HA 0.136 4.776 4.640 -0.000 0.000 0.360 47 D C -1.072 175.404 176.300 0.293 0.000 1.465 47 D CA -0.434 53.666 54.000 0.167 0.000 0.874 47 D CB -0.111 40.720 40.800 0.052 0.000 1.465 47 D HN 0.047 nan 8.370 nan 0.000 0.533 48 F N -1.337 118.621 119.950 0.013 0.000 2.650 48 F HA 0.766 5.293 4.527 -0.000 0.000 0.310 48 F C -1.619 174.188 175.800 0.012 0.000 1.112 48 F CA -0.907 57.102 58.000 0.015 0.000 0.986 48 F CB 1.738 40.748 39.000 0.016 0.000 1.285 48 F HN 0.400 nan 8.300 nan 0.000 0.440 49 K N 3.016 123.408 120.400 -0.014 0.000 2.545 49 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 49 K C -2.220 174.387 176.600 0.012 0.000 0.948 49 K CA -0.789 55.440 56.287 -0.095 0.000 0.827 49 K CB 1.931 34.394 32.500 -0.061 0.000 1.128 49 K HN 0.909 nan 8.250 nan 0.000 0.429 50 V N 4.989 124.905 119.914 0.004 0.000 2.288 50 V HA 0.435 4.555 4.120 -0.000 0.000 0.266 50 V C -1.117 174.991 176.094 0.023 0.000 1.048 50 V CA -0.162 62.172 62.300 0.056 0.000 0.842 50 V CB 0.425 32.308 31.823 0.100 0.000 1.064 50 V HN 0.838 nan 8.190 nan 0.000 0.472 51 E N 5.208 125.422 120.200 0.023 0.000 2.113 51 E HA 0.753 5.103 4.350 -0.000 0.000 0.273 51 E C 0.112 176.722 176.600 0.018 0.000 0.924 51 E CA -0.280 56.128 56.400 0.013 0.000 0.764 51 E CB 1.830 31.535 29.700 0.010 0.000 1.104 51 E HN 0.947 nan 8.360 nan 0.000 0.406 52 G N 1.965 110.774 108.800 0.014 0.000 2.596 52 G HA2 0.169 4.129 3.960 -0.000 0.000 0.296 52 G HA3 0.169 4.129 3.960 -0.000 0.000 0.296 52 G C -0.727 174.180 174.900 0.012 0.000 1.513 52 G CA -0.468 44.641 45.100 0.015 0.000 0.851 52 G HN 0.464 nan 8.290 nan 0.000 0.548 53 D N -0.454 119.952 120.400 0.011 0.000 3.239 53 D HA 0.099 4.739 4.640 -0.000 0.000 0.265 53 D C 2.129 178.434 176.300 0.009 0.000 1.442 53 D CA 1.534 55.539 54.000 0.009 0.000 1.178 53 D CB 0.550 41.354 40.800 0.007 0.000 1.198 53 D HN 0.424 nan 8.370 nan 0.000 0.366 54 T N -0.973 113.586 114.554 0.009 0.000 2.739 54 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 54 T C 0.097 174.803 174.700 0.010 0.000 1.050 54 T CA 0.741 62.846 62.100 0.008 0.000 1.165 54 T CB -0.096 68.777 68.868 0.007 0.000 0.872 54 T HN -0.161 nan 8.240 nan 0.000 0.411 55 K N 2.727 123.133 120.400 0.010 0.000 2.290 55 K HA 0.419 4.739 4.320 -0.000 0.000 0.250 55 K C -2.759 173.850 176.600 0.015 0.000 1.092 55 K CA -2.069 54.225 56.287 0.012 0.000 1.006 55 K CB 1.342 33.849 32.500 0.011 0.000 1.549 55 K HN 0.309 nan 8.250 nan 0.000 0.436 56 P HA -0.053 nan 4.420 nan 0.000 0.262 56 P C -0.081 177.235 177.300 0.026 0.000 1.199 56 P CA 0.001 63.115 63.100 0.022 0.000 0.763 56 P CB 0.770 32.485 31.700 0.025 0.000 0.790 57 E N 3.280 123.497 120.200 0.028 0.000 4.126 57 E HA 0.614 4.964 4.350 -0.000 0.000 0.314 57 E C -0.687 175.941 176.600 0.047 0.000 1.438 57 E CA -0.434 55.986 56.400 0.033 0.000 1.682 57 E CB 0.289 30.006 29.700 0.030 0.000 1.454 57 E HN 0.303 nan 8.360 nan 0.000 0.810 58 L N 0.833 122.090 121.223 0.056 0.000 3.630 58 L HA 0.167 4.507 4.340 -0.000 0.000 0.241 58 L C -1.587 175.336 176.870 0.088 0.000 0.991 58 L CA -0.152 54.739 54.840 0.084 0.000 1.324 58 L CB 0.782 42.886 42.059 0.074 0.000 1.874 58 L HN 0.472 nan 8.230 nan 0.000 0.683 59 E N 4.139 124.403 120.200 0.106 0.000 2.191 59 E HA 0.597 4.947 4.350 -0.000 0.000 0.278 59 E C -1.792 174.893 176.600 0.141 0.000 0.972 59 E CA -0.604 55.854 56.400 0.096 0.000 0.804 59 E CB 1.860 31.602 29.700 0.070 0.000 1.110 59 E HN 0.482 nan 8.360 nan 0.000 0.394 60 L N 2.478 123.769 121.223 0.113 0.000 2.386 60 L HA 0.327 4.667 4.340 -0.000 0.000 0.271 60 L C -0.111 176.817 176.870 0.097 0.000 0.993 60 L CA -0.560 54.356 54.840 0.127 0.000 0.819 60 L CB 2.103 44.213 42.059 0.085 0.000 1.294 60 L HN 0.377 nan 8.230 nan 0.000 0.414 61 T N 3.991 118.607 114.554 0.103 0.000 2.738 61 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 61 T C 0.161 174.908 174.700 0.078 0.000 0.962 61 T CA -0.547 61.608 62.100 0.091 0.000 0.972 61 T CB 0.334 69.253 68.868 0.086 0.000 0.928 61 T HN 0.118 nan 8.240 nan 0.000 0.474 62 L N 3.212 124.479 121.223 0.073 0.000 2.473 62 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 62 L C 0.754 177.606 176.870 -0.029 0.000 1.215 62 L CA 0.359 55.191 54.840 -0.014 0.000 0.823 62 L CB -0.174 41.843 42.059 -0.070 0.000 1.099 62 L HN 0.564 nan 8.230 nan 0.000 0.483 63 K N 1.850 122.153 120.400 -0.162 0.000 2.244 63 K HA 0.497 4.817 4.320 -0.000 0.000 0.260 63 K C -1.505 174.940 176.600 -0.258 0.000 0.951 63 K CA -0.413 55.822 56.287 -0.086 0.000 0.826 63 K CB 1.549 34.035 32.500 -0.025 0.000 1.108 63 K HN 0.250 nan 8.250 nan 0.000 0.433 64 Y N 2.094 122.453 120.300 0.099 0.000 2.376 64 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 64 Y C -0.011 176.019 175.900 0.217 0.000 0.965 64 Y CA -0.843 57.336 58.100 0.131 0.000 1.078 64 Y CB 0.986 39.502 38.460 0.093 0.000 1.193 64 Y HN 0.552 nan 8.280 nan 0.000 0.452 65 F N 1.338 121.380 119.950 0.154 0.000 2.418 65 F HA 0.215 4.741 4.527 -0.000 0.000 0.185 65 F C 1.172 177.025 175.800 0.089 0.000 1.209 65 F CA 0.099 58.157 58.000 0.098 0.000 1.116 65 F CB -0.083 38.955 39.000 0.064 0.000 1.557 65 F HN 0.375 nan 8.300 nan 0.000 0.524 66 Q N 1.459 121.037 119.800 -0.369 0.000 2.294 66 Q HA 0.191 4.531 4.340 -0.000 0.000 0.207 66 Q C 0.576 176.496 176.000 -0.133 0.000 0.887 66 Q CA 0.765 56.290 55.803 -0.463 0.000 0.987 66 Q CB -0.974 27.421 28.738 -0.571 0.000 1.101 66 Q HN 0.874 nan 8.270 nan 0.000 0.447 67 G N 1.256 110.057 108.800 0.002 0.000 2.204 67 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 67 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 67 G C -0.155 174.800 174.900 0.093 0.000 1.062 67 G CA 0.354 45.479 45.100 0.042 0.000 0.798 67 G HN 0.266 nan 8.290 nan 0.000 0.496 68 K N -0.568 119.934 120.400 0.170 0.000 2.557 68 K HA 0.736 5.056 4.320 -0.000 0.000 0.261 68 K C 0.132 176.860 176.600 0.214 0.000 0.932 68 K CA 0.166 56.565 56.287 0.187 0.000 0.829 68 K CB 1.117 33.675 32.500 0.098 0.000 1.358 68 K HN 1.292 nan 8.250 nan 0.000 0.430 69 A N 2.910 125.817 122.820 0.145 0.000 2.548 69 A HA 0.097 4.417 4.320 -0.000 0.000 0.247 69 A C 1.327 178.901 177.584 -0.018 0.000 1.067 69 A CA 0.524 52.493 52.037 -0.112 0.000 0.757 69 A CB 0.101 19.017 19.000 -0.140 0.000 0.996 69 A HN 0.944 nan 8.150 nan 0.000 0.504 70 V N 4.156 124.059 119.914 -0.019 0.000 2.469 70 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 70 V C 0.984 177.116 176.094 0.062 0.000 1.064 70 V CA 2.272 64.623 62.300 0.085 0.000 1.066 70 V CB -0.437 31.457 31.823 0.119 0.000 0.667 70 V HN 0.596 nan 8.190 nan 0.000 0.461 71 V N 2.868 122.763 119.914 -0.033 0.000 2.352 71 V HA 0.191 4.311 4.120 -0.000 0.000 0.253 71 V C 1.454 177.500 176.094 -0.080 0.000 1.083 71 V CA -0.114 62.116 62.300 -0.117 0.000 0.993 71 V CB 0.241 31.949 31.823 -0.192 0.000 1.111 71 V HN 0.527 nan 8.190 nan 0.000 0.490 72 E N 2.278 122.447 120.200 -0.052 0.000 2.001 72 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 72 E C 0.737 177.308 176.600 -0.049 0.000 1.002 72 E CA 1.099 57.482 56.400 -0.028 0.000 0.819 72 E CB 0.143 29.840 29.700 -0.005 0.000 0.769 72 E HN 0.640 nan 8.360 nan 0.000 0.454 73 S N -0.306 115.351 115.700 -0.071 0.000 2.664 73 S HA 0.662 5.132 4.470 -0.000 0.000 0.304 73 S C -0.107 174.418 174.600 -0.125 0.000 1.099 73 S CA -0.660 57.497 58.200 -0.071 0.000 1.003 73 S CB 2.035 65.212 63.200 -0.037 0.000 1.092 73 S HN 0.245 nan 8.310 nan 0.000 0.525 74 I N 1.602 122.110 120.570 -0.105 0.000 2.702 74 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 74 I C -1.660 174.404 176.117 -0.089 0.000 1.342 74 I CA -0.254 60.972 61.300 -0.122 0.000 1.063 74 I CB 1.502 39.404 38.000 -0.162 0.000 1.331 74 I HN 0.439 nan 8.210 nan 0.000 0.427 75 Q N 5.230 124.980 119.800 -0.084 0.000 2.572 75 Q HA 0.639 4.979 4.340 -0.000 0.000 0.284 75 Q C -1.128 174.786 176.000 -0.143 0.000 1.091 75 Q CA -0.674 55.062 55.803 -0.111 0.000 0.840 75 Q CB 2.419 31.076 28.738 -0.134 0.000 1.433 75 Q HN 0.557 nan 8.270 nan 0.000 0.471 76 R N -0.365 120.033 120.500 -0.170 0.000 2.912 76 R HA 0.690 5.030 4.340 -0.000 0.000 0.262 76 R C -0.403 175.746 176.300 -0.252 0.000 1.057 76 R CA -0.330 55.663 56.100 -0.178 0.000 0.981 76 R CB 1.378 31.605 30.300 -0.122 0.000 1.201 76 R HN 0.480 nan 8.270 nan 0.000 0.484 77 V N -0.879 118.891 119.914 -0.240 0.000 4.060 77 V HA 0.130 4.250 4.120 -0.000 0.000 0.170 77 V C 0.506 176.488 176.094 -0.187 0.000 1.358 77 V CA 0.110 62.246 62.300 -0.273 0.000 1.213 77 V CB 0.057 31.633 31.823 -0.411 0.000 1.269 77 V HN 0.686 nan 8.190 nan 0.000 0.591 78 S N 3.185 118.786 115.700 -0.166 0.000 4.183 78 S HA 0.226 4.696 4.470 -0.000 0.000 0.195 78 S C 0.584 175.103 174.600 -0.134 0.000 1.421 78 S CA -0.519 57.581 58.200 -0.167 0.000 0.920 78 S CB -0.803 62.287 63.200 -0.184 0.000 1.525 78 S HN 0.454 nan 8.310 nan 0.000 0.447 79 R N 1.808 122.236 120.500 -0.119 0.000 2.694 79 R HA 0.238 4.578 4.340 -0.000 0.000 0.268 79 R C -2.143 174.108 176.300 -0.080 0.000 1.061 79 R CA -1.340 54.706 56.100 -0.090 0.000 1.133 79 R CB -0.553 29.698 30.300 -0.080 0.000 1.020 79 R HN 0.126 nan 8.270 nan 0.000 0.475 80 P HA -0.165 nan 4.420 nan 0.000 0.216 80 P C 1.240 178.517 177.300 -0.039 0.000 1.150 80 P CA 1.881 64.957 63.100 -0.041 0.000 0.843 80 P CB -0.084 31.599 31.700 -0.027 0.000 0.787 81 G N -1.468 107.307 108.800 -0.041 0.000 2.534 81 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 81 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 81 G C 0.481 175.355 174.900 -0.043 0.000 1.128 81 G CA 0.186 45.264 45.100 -0.036 0.000 0.784 81 G HN 0.314 nan 8.290 nan 0.000 0.542 82 L N 0.884 122.069 121.223 -0.064 0.000 2.564 82 L HA 0.345 4.685 4.340 -0.000 0.000 0.259 82 L C -0.766 176.029 176.870 -0.125 0.000 1.101 82 L CA -0.841 53.952 54.840 -0.078 0.000 0.900 82 L CB 0.870 42.889 42.059 -0.067 0.000 1.110 82 L HN -0.048 nan 8.230 nan 0.000 0.468 83 R N 3.576 123.978 120.500 -0.164 0.000 2.490 83 R HA 0.492 4.832 4.340 -0.000 0.000 0.280 83 R C -0.478 175.573 176.300 -0.415 0.000 1.077 83 R CA -0.384 55.525 56.100 -0.317 0.000 1.065 83 R CB 1.408 31.473 30.300 -0.392 0.000 1.003 83 R HN 0.385 nan 8.270 nan 0.000 0.470 84 I N 3.825 124.114 120.570 -0.468 0.000 2.389 84 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 84 I C -0.498 175.353 176.117 -0.443 0.000 0.999 84 I CA -0.839 60.252 61.300 -0.348 0.000 1.129 84 I CB 0.864 38.768 38.000 -0.159 0.000 1.288 84 I HN 0.462 nan 8.210 nan 0.000 0.444 85 Y N 4.807 125.114 120.300 0.011 0.000 2.350 85 Y HA 0.500 5.049 4.550 -0.000 0.000 0.338 85 Y C 0.168 176.079 175.900 0.018 0.000 0.961 85 Y CA -0.815 57.294 58.100 0.014 0.000 1.100 85 Y CB 2.181 40.646 38.460 0.009 0.000 1.179 85 Y HN 0.343 nan 8.280 nan 0.000 0.454 86 K N 3.796 124.296 120.400 0.167 0.000 2.397 86 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 86 K C -0.678 175.970 176.600 0.080 0.000 0.932 86 K CA -1.028 55.320 56.287 0.102 0.000 0.795 86 K CB 2.657 35.203 32.500 0.077 0.000 1.159 86 K HN 0.686 nan 8.250 nan 0.000 0.424 87 R N 1.489 122.025 120.500 0.059 0.000 2.641 87 R HA -0.006 4.334 4.340 -0.000 0.000 0.269 87 R C 1.479 177.798 176.300 0.031 0.000 1.074 87 R CA -0.002 56.121 56.100 0.040 0.000 1.133 87 R CB 0.420 30.738 30.300 0.030 0.000 1.029 87 R HN 0.663 nan 8.270 nan 0.000 0.488 88 K N 0.593 121.007 120.400 0.023 0.000 2.227 88 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 88 K C 0.155 176.763 176.600 0.014 0.000 1.045 88 K CA 2.474 58.772 56.287 0.018 0.000 0.931 88 K CB -0.177 32.331 32.500 0.012 0.000 0.721 88 K HN 0.568 nan 8.250 nan 0.000 0.469 89 D N 0.993 121.401 120.400 0.013 0.000 2.269 89 D HA -0.059 4.580 4.640 -0.000 0.000 0.220 89 D C 1.439 177.745 176.300 0.010 0.000 0.962 89 D CA 0.746 54.751 54.000 0.009 0.000 0.884 89 D CB -0.316 40.489 40.800 0.008 0.000 1.023 89 D HN 0.380 nan 8.370 nan 0.000 0.484 90 E N 0.672 120.883 120.200 0.017 0.000 2.331 90 E HA -0.070 4.280 4.350 -0.000 0.000 0.199 90 E C 0.271 176.883 176.600 0.019 0.000 1.008 90 E CA 0.088 56.500 56.400 0.020 0.000 0.843 90 E CB -0.227 29.491 29.700 0.031 0.000 0.761 90 E HN 0.335 nan 8.360 nan 0.000 0.507 91 L N 3.560 124.793 121.223 0.018 0.000 2.706 91 L HA -0.042 4.298 4.340 -0.000 0.000 0.282 91 L C -1.876 174.984 176.870 -0.017 0.000 1.219 91 L CA -0.816 54.032 54.840 0.013 0.000 0.935 91 L CB -0.656 41.409 42.059 0.010 0.000 1.204 91 L HN -0.068 nan 8.230 nan 0.000 0.491 92 P HA 0.168 nan 4.420 nan 0.000 0.278 92 P C -1.308 175.879 177.300 -0.187 0.000 1.238 92 P CA -0.565 62.463 63.100 -0.120 0.000 0.794 92 P CB 1.018 32.617 31.700 -0.167 0.000 0.955 93 K N 2.029 122.317 120.400 -0.186 0.000 2.358 93 K HA 0.419 4.739 4.320 -0.000 0.000 0.260 93 K C -0.685 175.786 176.600 -0.214 0.000 0.956 93 K CA -1.064 55.124 56.287 -0.165 0.000 0.834 93 K CB 0.907 33.354 32.500 -0.089 0.000 1.102 93 K HN 0.136 nan 8.250 nan 0.000 0.431 94 V N 4.652 124.427 119.914 -0.233 0.000 2.546 94 V HA 0.166 4.286 4.120 -0.000 0.000 0.284 94 V C 1.300 177.339 176.094 -0.091 0.000 1.050 94 V CA -0.599 61.569 62.300 -0.221 0.000 0.981 94 V CB 0.428 32.122 31.823 -0.215 0.000 0.990 94 V HN 0.940 nan 8.190 nan 0.000 0.474 95 M N 2.500 122.062 119.600 -0.062 0.000 2.612 95 M HA -0.269 4.211 4.480 -0.000 0.000 0.194 95 M C 0.717 177.003 176.300 -0.024 0.000 0.530 95 M CA 0.767 56.052 55.300 -0.024 0.000 0.548 95 M CB -1.364 31.237 32.600 0.000 0.000 2.013 95 M HN 1.321 nan 8.290 nan 0.000 0.711 96 A N -0.313 122.482 122.820 -0.042 0.000 2.091 96 A HA 0.174 4.494 4.320 -0.000 0.000 0.270 96 A C 1.224 178.795 177.584 -0.022 0.000 1.368 96 A CA 1.577 53.594 52.037 -0.034 0.000 0.745 96 A CB -1.922 17.064 19.000 -0.023 0.000 1.173 96 A HN 2.341 nan 8.150 nan 0.000 0.322 97 G N -1.389 107.395 108.800 -0.026 0.000 2.760 97 G HA2 0.146 4.106 3.960 -0.000 0.000 0.246 97 G HA3 0.146 4.106 3.960 -0.000 0.000 0.246 97 G C 0.438 175.339 174.900 0.001 0.000 1.359 97 G CA 0.047 45.140 45.100 -0.012 0.000 0.861 97 G HN 2.134 nan 8.290 nan 0.000 0.541 98 L N -2.037 119.194 121.223 0.013 0.000 3.604 98 L HA -0.225 4.114 4.340 -0.000 0.000 0.053 98 L C 2.055 178.966 176.870 0.069 0.000 4.343 98 L CA 2.222 57.083 54.840 0.034 0.000 0.628 98 L CB -1.690 40.390 42.059 0.035 0.000 3.503 98 L HN 2.287 nan 8.230 nan 0.000 0.843 99 G N 0.359 109.199 108.800 0.067 0.000 2.483 99 G HA2 0.514 4.474 3.960 -0.000 0.000 0.248 99 G HA3 0.514 4.474 3.960 -0.000 0.000 0.248 99 G C -0.498 174.447 174.900 0.074 0.000 1.248 99 G CA 0.340 45.499 45.100 0.099 0.000 0.838 99 G HN 0.558 nan 8.290 nan 0.000 0.566 100 I N -1.028 119.623 120.570 0.136 0.000 3.436 100 I HA 0.943 5.113 4.170 -0.000 0.000 0.296 100 I C 0.006 176.166 176.117 0.072 0.000 1.143 100 I CA -1.900 59.457 61.300 0.095 0.000 1.009 100 I CB 2.153 40.242 38.000 0.148 0.000 1.301 100 I HN 0.767 nan 8.210 nan 0.000 0.503 101 A N 1.759 124.618 122.820 0.066 0.000 2.485 101 A HA 0.619 4.939 4.320 -0.000 0.000 0.285 101 A C -0.725 176.918 177.584 0.099 0.000 1.045 101 A CA -0.247 51.854 52.037 0.107 0.000 0.792 101 A CB 0.524 19.551 19.000 0.046 0.000 1.307 101 A HN 1.725 nan 8.150 nan 0.000 0.406 102 V N 1.854 121.828 119.914 0.100 0.000 2.732 102 V HA 0.864 4.984 4.120 -0.000 0.000 0.297 102 V C 0.068 176.203 176.094 0.068 0.000 1.060 102 V CA 0.214 62.555 62.300 0.068 0.000 1.038 102 V CB 1.081 32.931 31.823 0.046 0.000 1.003 102 V HN 1.876 nan 8.190 nan 0.000 0.481 103 V N 1.233 121.180 119.914 0.055 0.000 3.048 103 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 103 V C -0.295 175.829 176.094 0.051 0.000 1.214 103 V CA -0.304 62.031 62.300 0.059 0.000 0.984 103 V CB 1.091 32.955 31.823 0.068 0.000 1.054 103 V HN 1.167 nan 8.190 nan 0.000 0.430 104 S N 2.178 117.915 115.700 0.061 0.000 2.489 104 S HA 0.789 5.259 4.470 -0.000 0.000 0.277 104 S C 0.179 174.813 174.600 0.057 0.000 1.230 104 S CA 0.468 58.702 58.200 0.055 0.000 1.053 104 S CB 0.477 63.715 63.200 0.063 0.000 0.955 104 S HN 1.630 nan 8.310 nan 0.000 0.488 105 T N 0.816 115.393 114.554 0.038 0.000 2.773 105 T HA 0.473 4.823 4.350 -0.000 0.000 0.278 105 T C 1.270 175.980 174.700 0.017 0.000 1.011 105 T CA -0.047 62.070 62.100 0.028 0.000 1.014 105 T CB 0.841 69.724 68.868 0.025 0.000 1.293 105 T HN 0.511 nan 8.240 nan 0.000 0.554 106 S N -0.410 115.295 115.700 0.008 0.000 2.414 106 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 106 S C 1.870 176.474 174.600 0.006 0.000 1.022 106 S CA 0.466 58.668 58.200 0.003 0.000 0.958 106 S CB -0.565 62.632 63.200 -0.004 0.000 0.797 106 S HN 0.758 nan 8.310 nan 0.000 0.493 107 K N 1.954 122.358 120.400 0.008 0.000 2.057 107 K HA 0.131 4.451 4.320 -0.000 0.000 0.207 107 K C 0.969 177.577 176.600 0.012 0.000 1.049 107 K CA 1.237 57.529 56.287 0.009 0.000 0.931 107 K CB -0.331 32.174 32.500 0.009 0.000 0.714 107 K HN 0.561 nan 8.250 nan 0.000 0.440 108 G N -1.304 107.505 108.800 0.015 0.000 2.333 108 G HA2 0.182 4.142 3.960 -0.000 0.000 0.288 108 G HA3 0.182 4.142 3.960 -0.000 0.000 0.288 108 G C -1.832 173.081 174.900 0.021 0.000 1.286 108 G CA -0.642 44.468 45.100 0.017 0.000 0.865 108 G HN -0.058 nan 8.290 nan 0.000 0.506 109 V N 1.132 121.058 119.914 0.020 0.000 2.370 109 V HA 0.752 4.872 4.120 -0.000 0.000 0.283 109 V C 0.237 176.342 176.094 0.019 0.000 1.023 109 V CA 0.212 62.525 62.300 0.022 0.000 0.857 109 V CB 0.374 32.208 31.823 0.018 0.000 0.985 109 V HN 1.089 nan 8.190 nan 0.000 0.443 110 M N 2.350 121.964 119.600 0.023 0.000 3.855 110 M HA 0.543 5.023 4.480 -0.000 0.000 0.367 110 M C -0.108 176.210 176.300 0.030 0.000 1.680 110 M CA -0.678 54.635 55.300 0.023 0.000 0.869 110 M CB 0.178 32.789 32.600 0.019 0.000 2.350 110 M HN 0.156 nan 8.290 nan 0.000 0.481 111 T N 1.011 115.581 114.554 0.028 0.000 2.855 111 T HA 0.080 4.430 4.350 -0.000 0.000 0.322 111 T C 0.494 175.210 174.700 0.028 0.000 1.088 111 T CA 0.725 62.844 62.100 0.032 0.000 1.104 111 T CB 0.204 69.085 68.868 0.021 0.000 0.996 111 T HN 0.797 nan 8.240 nan 0.000 0.549 112 D N 0.581 120.997 120.400 0.026 0.000 2.097 112 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 112 D C 2.198 178.501 176.300 0.006 0.000 0.984 112 D CA 0.898 54.907 54.000 0.015 0.000 0.826 112 D CB 0.013 40.811 40.800 -0.005 0.000 0.973 112 D HN 0.356 nan 8.370 nan 0.000 0.460 113 R N 0.580 121.081 120.500 0.002 0.000 2.097 113 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 113 R C 2.153 178.454 176.300 0.001 0.000 1.135 113 R CA 1.751 57.850 56.100 -0.002 0.000 0.934 113 R CB -1.063 29.235 30.300 -0.004 0.000 0.846 113 R HN 0.241 nan 8.270 nan 0.000 0.431 114 A N 0.532 123.355 122.820 0.004 0.000 1.997 114 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 114 A C 2.374 179.963 177.584 0.007 0.000 1.172 114 A CA 2.233 54.273 52.037 0.005 0.000 0.645 114 A CB -0.654 18.351 19.000 0.007 0.000 0.813 114 A HN 0.604 nan 8.150 nan 0.000 0.454 115 A N -0.564 122.262 122.820 0.010 0.000 1.872 115 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 115 A C 2.185 179.774 177.584 0.009 0.000 1.187 115 A CA 1.220 53.265 52.037 0.013 0.000 0.614 115 A CB -0.415 18.596 19.000 0.019 0.000 0.826 115 A HN 0.504 nan 8.150 nan 0.000 0.442 116 R N -0.424 120.079 120.500 0.006 0.000 2.241 116 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 116 R C 2.341 178.643 176.300 0.002 0.000 1.101 116 R CA 1.102 57.204 56.100 0.003 0.000 0.995 116 R CB -0.228 30.072 30.300 -0.000 0.000 0.870 116 R HN 0.800 nan 8.270 nan 0.000 0.463 117 Q N 0.715 120.516 119.800 0.002 0.000 1.889 117 Q HA -0.119 4.221 4.340 -0.000 0.000 0.211 117 Q C 1.260 177.262 176.000 0.002 0.000 0.988 117 Q CA 1.822 57.626 55.803 0.001 0.000 0.861 117 Q CB -0.140 28.598 28.738 0.001 0.000 0.922 117 Q HN 0.322 nan 8.270 nan 0.000 0.425 118 A N 0.203 123.026 122.820 0.004 0.000 2.310 118 A HA 0.308 4.628 4.320 -0.000 0.000 0.230 118 A C 0.758 178.345 177.584 0.005 0.000 1.294 118 A CA 0.555 52.594 52.037 0.004 0.000 0.898 118 A CB -1.075 17.928 19.000 0.005 0.000 0.917 118 A HN 0.665 nan 8.150 nan 0.000 0.491 119 G N -0.051 108.752 108.800 0.005 0.000 2.247 119 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 119 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 119 G C -0.259 174.646 174.900 0.007 0.000 0.852 119 G CA 0.735 45.838 45.100 0.006 0.000 1.281 119 G HN 0.584 nan 8.290 nan 0.000 0.378 120 L N 0.308 121.538 121.223 0.011 0.000 2.323 120 L HA 0.903 5.243 4.340 -0.000 0.000 0.265 120 L C 0.785 177.667 176.870 0.020 0.000 1.012 120 L CA -0.810 54.038 54.840 0.013 0.000 0.820 120 L CB 2.407 44.475 42.059 0.015 0.000 1.334 120 L HN 0.446 nan 8.230 nan 0.000 0.427 121 G N -0.537 108.276 108.800 0.021 0.000 2.495 121 G HA2 0.756 4.716 3.960 -0.000 0.000 0.318 121 G HA3 0.756 4.716 3.960 -0.000 0.000 0.318 121 G C -0.901 174.026 174.900 0.045 0.000 1.257 121 G CA -0.410 44.710 45.100 0.034 0.000 0.962 121 G HN 0.863 nan 8.290 nan 0.000 0.483 122 G N -0.227 108.620 108.800 0.078 0.000 2.600 122 G HA2 0.510 4.470 3.960 -0.000 0.000 0.293 122 G HA3 0.510 4.470 3.960 -0.000 0.000 0.293 122 G C -1.266 173.751 174.900 0.194 0.000 1.408 122 G CA -0.746 44.422 45.100 0.113 0.000 0.782 122 G HN 0.685 nan 8.290 nan 0.000 0.482 123 E N 0.644 121.003 120.200 0.264 0.000 2.299 123 E HA 0.221 4.571 4.350 -0.000 0.000 0.272 123 E C 0.505 177.154 176.600 0.082 0.000 1.043 123 E CA -0.618 55.920 56.400 0.230 0.000 0.895 123 E CB 0.312 30.176 29.700 0.273 0.000 1.011 123 E HN 0.245 nan 8.360 nan 0.000 0.432 124 I N 5.040 125.631 120.570 0.036 0.000 3.194 124 I HA -0.054 4.115 4.170 -0.000 0.000 0.283 124 I C 1.307 177.422 176.117 -0.003 0.000 1.199 124 I CA 0.451 61.781 61.300 0.049 0.000 1.328 124 I CB 0.084 38.133 38.000 0.082 0.000 1.404 124 I HN 0.754 nan 8.210 nan 0.000 0.618 125 I N 1.052 121.625 120.570 0.006 0.000 3.557 125 I HA 0.099 4.269 4.170 -0.000 0.000 0.259 125 I C -0.179 175.883 176.117 -0.091 0.000 1.108 125 I CA 0.296 61.572 61.300 -0.040 0.000 1.536 125 I CB 0.943 38.937 38.000 -0.010 0.000 1.727 125 I HN 0.676 nan 8.210 nan 0.000 0.408 126 C N -0.166 119.116 119.300 -0.030 0.000 2.701 126 C HA 0.573 5.032 4.460 -0.000 0.000 0.336 126 C C -1.120 173.955 174.990 0.141 0.000 1.123 126 C CA -0.845 58.136 59.018 -0.062 0.000 1.326 126 C CB 0.358 28.066 27.740 -0.053 0.000 1.833 126 C HN 0.306 nan 8.230 nan 0.000 0.473 127 Y N 2.592 122.861 120.300 -0.050 0.000 2.595 127 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 127 Y C 0.562 176.408 175.900 -0.089 0.000 1.025 127 Y CA -1.055 57.016 58.100 -0.049 0.000 1.295 127 Y CB 0.084 38.520 38.460 -0.039 0.000 1.147 127 Y HN 0.625 nan 8.280 nan 0.000 0.515 128 V N 3.507 123.441 119.914 0.034 0.000 2.488 128 V HA 0.597 4.717 4.120 -0.000 0.000 0.277 128 V C 0.680 176.667 176.094 -0.179 0.000 1.046 128 V CA -0.722 61.470 62.300 -0.180 0.000 0.986 128 V CB 0.395 32.020 31.823 -0.330 0.000 0.989 128 V HN 0.800 nan 8.190 nan 0.000 0.475 129 A N 0.000 122.690 122.820 -0.217 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 129 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486