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 2ol0_1_B DATA FIRST_RESID 8 DATA SEQUENCE SPVRFVKETN RAKSPTRQSP GAAGYDLYSA YDYTIPPGER QLIKTDISMS DATA SEQUENCE MPKFCYGRIA PRSGLSLKGI DIGGGVIDED YRGNIGVILI NNGKCTFNVN DATA SEQUENCE TGDRIAQLIY QRIYYPELEE VQSL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.578 174.600 -0.037 0.000 1.055 8 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 8 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 9 P HA 0.554 nan 4.420 nan 0.000 0.284 9 P C -0.942 176.334 177.300 -0.040 0.000 1.253 9 P CA -0.720 62.360 63.100 -0.033 0.000 0.800 9 P CB 0.889 32.587 31.700 -0.003 0.000 0.961 10 V N 3.844 123.716 119.914 -0.069 0.000 2.427 10 V HA 0.169 4.289 4.120 -0.001 0.000 0.268 10 V C 0.894 177.038 176.094 0.084 0.000 1.046 10 V CA -0.389 61.889 62.300 -0.035 0.000 0.970 10 V CB -0.068 31.671 31.823 -0.141 0.000 1.001 10 V HN 0.482 nan 8.190 nan 0.000 0.476 11 R N 4.829 125.372 120.500 0.072 0.000 2.389 11 R HA 0.515 4.854 4.340 -0.001 0.000 0.295 11 R C -0.504 175.895 176.300 0.165 0.000 1.075 11 R CA -0.048 56.095 56.100 0.071 0.000 1.005 11 R CB 0.646 30.952 30.300 0.010 0.000 0.987 11 R HN 0.713 nan 8.270 nan 0.000 0.452 12 F N -0.212 119.742 119.950 0.007 0.000 2.599 12 F HA 0.702 5.228 4.527 -0.001 0.000 0.311 12 F C -1.344 174.466 175.800 0.017 0.000 1.076 12 F CA -1.273 56.738 58.000 0.018 0.000 0.937 12 F CB 1.199 40.220 39.000 0.036 0.000 1.282 12 F HN 0.075 nan 8.300 nan 0.000 0.460 13 V N 2.542 122.533 119.914 0.128 0.000 2.540 13 V HA 0.393 4.512 4.120 -0.001 0.000 0.302 13 V C -0.567 175.615 176.094 0.146 0.000 1.035 13 V CA -1.155 61.158 62.300 0.023 0.000 0.873 13 V CB 1.936 33.766 31.823 0.012 0.000 0.992 13 V HN 0.747 nan 8.190 nan 0.000 0.428 14 K N 3.615 124.070 120.400 0.092 0.000 2.276 14 K HA 0.294 4.614 4.320 -0.001 0.000 0.285 14 K C 0.446 177.091 176.600 0.074 0.000 1.062 14 K CA -0.469 55.891 56.287 0.121 0.000 0.918 14 K CB 1.288 33.849 32.500 0.102 0.000 1.055 14 K HN 0.552 nan 8.250 nan 0.000 0.477 15 E N 0.812 121.065 120.200 0.089 0.000 2.107 15 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 15 E C 1.026 177.667 176.600 0.070 0.000 0.982 15 E CA 1.047 57.493 56.400 0.076 0.000 0.809 15 E CB 0.059 29.817 29.700 0.096 0.000 0.756 15 E HN 0.751 nan 8.360 nan 0.000 0.459 16 T N -0.589 114.007 114.554 0.070 0.000 2.887 16 T HA 0.257 4.607 4.350 -0.001 0.000 0.292 16 T C 0.569 175.283 174.700 0.023 0.000 1.087 16 T CA -0.709 61.420 62.100 0.049 0.000 1.009 16 T CB 1.267 70.174 68.868 0.064 0.000 1.203 16 T HN -0.100 nan 8.240 nan 0.000 0.518 17 N N 0.234 118.938 118.700 0.007 0.000 2.571 17 N HA -0.042 4.698 4.740 -0.001 0.000 0.189 17 N C 1.176 176.667 175.510 -0.030 0.000 1.154 17 N CA 0.160 53.207 53.050 -0.005 0.000 0.907 17 N CB -0.478 38.006 38.487 -0.006 0.000 0.977 17 N HN 0.632 nan 8.380 nan 0.000 0.449 18 R N -0.268 120.195 120.500 -0.062 0.000 2.240 18 R HA 0.247 4.586 4.340 -0.001 0.000 0.203 18 R C 0.565 176.802 176.300 -0.105 0.000 1.011 18 R CA 0.399 56.421 56.100 -0.130 0.000 1.007 18 R CB 0.077 30.209 30.300 -0.280 0.000 0.911 18 R HN 0.215 nan 8.270 nan 0.000 0.468 19 A N 1.842 124.640 122.820 -0.037 0.000 2.407 19 A HA 0.222 4.542 4.320 -0.001 0.000 0.248 19 A C -0.307 177.300 177.584 0.038 0.000 1.082 19 A CA 0.100 52.154 52.037 0.028 0.000 0.785 19 A CB 0.375 19.430 19.000 0.091 0.000 1.020 19 A HN 0.101 nan 8.150 nan 0.000 0.489 20 K N 1.150 121.585 120.400 0.059 0.000 2.259 20 K HA 0.428 4.748 4.320 -0.001 0.000 0.252 20 K C -0.499 176.178 176.600 0.127 0.000 0.936 20 K CA -0.421 55.873 56.287 0.012 0.000 0.810 20 K CB 1.923 34.264 32.500 -0.265 0.000 1.143 20 K HN 0.655 nan 8.250 nan 0.000 0.427 21 S N 3.637 119.419 115.700 0.136 0.000 2.537 21 S HA 0.084 4.553 4.470 -0.001 0.000 0.286 21 S C -2.304 172.350 174.600 0.091 0.000 1.299 21 S CA -0.837 57.435 58.200 0.120 0.000 1.067 21 S CB -0.063 63.297 63.200 0.266 0.000 0.864 21 S HN 0.333 nan 8.310 nan 0.000 0.494 22 P HA 0.237 nan 4.420 nan 0.000 0.276 22 P C -0.378 177.012 177.300 0.151 0.000 1.243 22 P CA -0.287 62.838 63.100 0.042 0.000 0.768 22 P CB 0.560 32.205 31.700 -0.091 0.000 0.856 23 T N 0.774 115.441 114.554 0.190 0.000 2.906 23 T HA 0.547 4.897 4.350 -0.001 0.000 0.295 23 T C -0.266 174.411 174.700 -0.038 0.000 1.075 23 T CA -1.215 60.962 62.100 0.129 0.000 1.005 23 T CB 1.552 70.490 68.868 0.116 0.000 1.136 23 T HN 0.136 nan 8.240 nan 0.000 0.498 24 R N 1.311 121.685 120.500 -0.211 0.000 2.349 24 R HA 0.276 4.615 4.340 -0.001 0.000 0.299 24 R C 1.191 177.412 176.300 -0.131 0.000 1.027 24 R CA -0.484 55.436 56.100 -0.300 0.000 0.958 24 R CB 1.159 31.168 30.300 -0.485 0.000 1.047 24 R HN 0.771 nan 8.270 nan 0.000 0.468 25 Q N 0.502 120.242 119.800 -0.100 0.000 2.230 25 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 25 Q C 0.233 176.205 176.000 -0.046 0.000 0.963 25 Q CA 1.054 56.828 55.803 -0.048 0.000 0.866 25 Q CB 0.360 29.076 28.738 -0.035 0.000 0.931 25 Q HN 0.650 nan 8.270 nan 0.000 0.452 26 S N -1.728 113.932 115.700 -0.068 0.000 2.625 26 S HA 0.317 4.786 4.470 -0.001 0.000 0.271 26 S C -2.490 172.070 174.600 -0.067 0.000 1.161 26 S CA -1.283 56.885 58.200 -0.052 0.000 0.820 26 S CB 1.488 64.665 63.200 -0.039 0.000 1.137 26 S HN -0.208 nan 8.310 nan 0.000 0.470 27 P HA 0.129 nan 4.420 nan 0.000 0.230 27 P C 0.978 178.254 177.300 -0.041 0.000 1.158 27 P CA 1.149 64.224 63.100 -0.042 0.000 0.769 27 P CB -0.480 31.207 31.700 -0.022 0.000 0.807 28 G N -0.895 107.881 108.800 -0.041 0.000 3.453 28 G HA2 0.404 4.364 3.960 -0.001 0.000 0.263 28 G HA3 0.404 4.364 3.960 -0.001 0.000 0.263 28 G C 0.422 175.295 174.900 -0.045 0.000 1.060 28 G CA 0.101 45.180 45.100 -0.034 0.000 0.793 28 G HN 0.410 nan 8.290 nan 0.000 0.532 29 A N 0.223 123.001 122.820 -0.071 0.000 2.401 29 A HA 0.680 4.999 4.320 -0.001 0.000 0.259 29 A C 1.557 179.088 177.584 -0.089 0.000 1.103 29 A CA 0.404 52.389 52.037 -0.085 0.000 0.789 29 A CB 0.959 19.889 19.000 -0.117 0.000 1.035 29 A HN 0.638 nan 8.150 nan 0.000 0.491 30 A N 2.462 125.247 122.820 -0.058 0.000 1.970 30 A HA 0.416 4.735 4.320 -0.001 0.000 0.216 30 A C 1.245 178.828 177.584 -0.002 0.000 1.170 30 A CA 1.378 53.402 52.037 -0.022 0.000 0.645 30 A CB -0.408 18.581 19.000 -0.018 0.000 0.816 30 A HN 1.454 nan 8.150 nan 0.000 0.447 31 G N -2.125 106.646 108.800 -0.049 0.000 2.481 31 G HA2 0.524 4.484 3.960 -0.001 0.000 0.315 31 G HA3 0.524 4.484 3.960 -0.001 0.000 0.315 31 G C -1.290 173.561 174.900 -0.081 0.000 1.231 31 G CA -0.558 44.542 45.100 0.000 0.000 0.968 31 G HN 0.091 nan 8.290 nan 0.000 0.482 32 Y N 1.068 121.342 120.300 -0.045 0.000 2.350 32 Y HA 0.227 4.776 4.550 -0.001 0.000 0.340 32 Y C 0.493 176.320 175.900 -0.122 0.000 1.006 32 Y CA -0.846 57.229 58.100 -0.041 0.000 1.166 32 Y CB 1.020 39.490 38.460 0.018 0.000 1.168 32 Y HN 0.332 nan 8.280 nan 0.000 0.502 33 D N 4.068 124.433 120.400 -0.057 0.000 2.455 33 D HA 0.169 4.809 4.640 -0.001 0.000 0.241 33 D C -0.336 175.720 176.300 -0.408 0.000 1.138 33 D CA 0.394 54.234 54.000 -0.267 0.000 0.877 33 D CB 0.946 41.532 40.800 -0.356 0.000 1.187 33 D HN 0.430 nan 8.370 nan 0.000 0.451 34 L N 2.192 123.144 121.223 -0.452 0.000 2.334 34 L HA 0.443 4.782 4.340 -0.001 0.000 0.273 34 L C -0.718 175.864 176.870 -0.479 0.000 1.013 34 L CA -0.958 53.678 54.840 -0.340 0.000 0.816 34 L CB 0.970 42.941 42.059 -0.146 0.000 1.278 34 L HN 0.282 nan 8.230 nan 0.000 0.431 35 Y N -0.136 120.175 120.300 0.019 0.000 2.499 35 Y HA 0.332 4.881 4.550 -0.001 0.000 0.347 35 Y C 0.377 176.304 175.900 0.046 0.000 0.987 35 Y CA -0.749 57.368 58.100 0.029 0.000 1.044 35 Y CB 2.177 40.648 38.460 0.019 0.000 1.245 35 Y HN 0.467 nan 8.280 nan 0.000 0.461 36 S N 1.092 116.924 115.700 0.220 0.000 2.531 36 S HA 0.396 4.865 4.470 -0.001 0.000 0.279 36 S C 0.817 175.508 174.600 0.151 0.000 1.305 36 S CA 0.072 58.401 58.200 0.215 0.000 1.058 36 S CB 0.443 63.797 63.200 0.256 0.000 0.899 36 S HN 0.849 nan 8.310 nan 0.000 0.493 37 A N 4.687 127.567 122.820 0.099 0.000 2.275 37 A HA 0.389 4.708 4.320 -0.001 0.000 0.212 37 A C -0.318 176.859 177.584 -0.679 0.000 1.201 37 A CA 0.245 52.127 52.037 -0.259 0.000 0.843 37 A CB -0.060 18.741 19.000 -0.331 0.000 0.873 37 A HN 0.813 nan 8.150 nan 0.000 0.492 38 Y N -1.368 119.015 120.300 0.139 0.000 2.644 38 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 38 Y C -0.915 174.898 175.900 -0.145 0.000 1.119 38 Y CA -1.760 56.298 58.100 -0.071 0.000 1.060 38 Y CB 0.859 39.165 38.460 -0.257 0.000 1.294 38 Y HN -0.042 nan 8.280 nan 0.000 0.472 39 D N 0.912 121.252 120.400 -0.099 0.000 2.308 39 D HA 0.291 4.931 4.640 -0.001 0.000 0.251 39 D C -1.209 174.891 176.300 -0.334 0.000 1.127 39 D CA 0.469 54.401 54.000 -0.114 0.000 0.876 39 D CB 0.484 41.242 40.800 -0.069 0.000 1.176 39 D HN 0.342 nan 8.370 nan 0.000 0.446 40 Y N -0.229 120.095 120.300 0.040 0.000 2.581 40 Y HA 0.438 4.987 4.550 -0.001 0.000 0.345 40 Y C 0.202 176.102 175.900 -0.001 0.000 1.036 40 Y CA -0.845 57.275 58.100 0.034 0.000 1.042 40 Y CB 2.328 40.824 38.460 0.060 0.000 1.289 40 Y HN 0.021 nan 8.280 nan 0.000 0.471 41 T N 3.647 118.311 114.554 0.184 0.000 2.890 41 T HA 0.571 4.920 4.350 -0.001 0.000 0.295 41 T C -0.882 173.898 174.700 0.132 0.000 0.993 41 T CA -0.491 61.671 62.100 0.104 0.000 0.979 41 T CB 0.271 69.175 68.868 0.059 0.000 0.967 41 T HN 0.356 nan 8.240 nan 0.000 0.441 42 I N 5.127 125.787 120.570 0.150 0.000 2.355 42 I HA 0.362 4.532 4.170 -0.001 0.000 0.288 42 I C -2.440 173.758 176.117 0.134 0.000 0.999 42 I CA -2.677 58.716 61.300 0.155 0.000 1.163 42 I CB 1.714 39.835 38.000 0.202 0.000 1.316 42 I HN 0.274 nan 8.210 nan 0.000 0.454 43 P HA 0.210 nan 4.420 nan 0.000 0.272 43 P C -2.539 174.799 177.300 0.064 0.000 1.230 43 P CA -1.408 61.734 63.100 0.071 0.000 0.788 43 P CB -0.190 31.540 31.700 0.051 0.000 0.949 44 P HA 0.080 nan 4.420 nan 0.000 0.268 44 P C 0.810 178.123 177.300 0.022 0.000 1.204 44 P CA 1.047 64.168 63.100 0.035 0.000 0.768 44 P CB -0.006 31.712 31.700 0.030 0.000 0.842 45 G N 0.870 109.676 108.800 0.010 0.000 2.160 45 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.251 45 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.251 45 G C -0.025 174.879 174.900 0.007 0.000 1.008 45 G CA -0.135 44.968 45.100 0.004 0.000 0.724 45 G HN 0.556 nan 8.290 nan 0.000 0.514 46 E N -0.650 119.558 120.200 0.013 0.000 2.378 46 E HA 0.671 5.020 4.350 -0.001 0.000 0.265 46 E C 0.419 177.027 176.600 0.013 0.000 0.932 46 E CA -0.906 55.504 56.400 0.017 0.000 0.795 46 E CB 1.739 31.458 29.700 0.031 0.000 1.296 46 E HN 0.620 nan 8.360 nan 0.000 0.438 47 R N 0.109 120.615 120.500 0.011 0.000 2.867 47 R HA 0.672 5.012 4.340 -0.001 0.000 0.268 47 R C -0.989 175.315 176.300 0.006 0.000 1.014 47 R CA -0.996 55.104 56.100 0.000 0.000 0.946 47 R CB 1.615 31.907 30.300 -0.014 0.000 1.208 47 R HN 0.311 nan 8.270 nan 0.000 0.477 48 Q N 1.370 121.161 119.800 -0.016 0.000 2.281 48 Q HA 0.296 4.635 4.340 -0.001 0.000 0.263 48 Q C -2.034 173.908 176.000 -0.097 0.000 0.989 48 Q CA -0.747 55.035 55.803 -0.035 0.000 0.852 48 Q CB 1.977 30.699 28.738 -0.026 0.000 1.337 48 Q HN 0.674 nan 8.270 nan 0.000 0.418 49 L N 4.879 126.056 121.223 -0.075 0.000 2.418 49 L HA 0.445 4.785 4.340 -0.001 0.000 0.274 49 L C -1.105 175.647 176.870 -0.197 0.000 1.135 49 L CA 0.331 55.119 54.840 -0.087 0.000 0.870 49 L CB 0.284 42.330 42.059 -0.022 0.000 1.154 49 L HN 0.632 nan 8.230 nan 0.000 0.462 50 I N 5.574 125.998 120.570 -0.244 0.000 2.362 50 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 50 I C 0.170 176.274 176.117 -0.022 0.000 0.994 50 I CA -0.629 60.440 61.300 -0.385 0.000 1.158 50 I CB 1.237 39.006 38.000 -0.385 0.000 1.315 50 I HN 0.590 nan 8.210 nan 0.000 0.451 51 K N 3.746 124.270 120.400 0.207 0.000 2.276 51 K HA 0.212 4.532 4.320 -0.001 0.000 0.283 51 K C 1.080 177.852 176.600 0.287 0.000 1.044 51 K CA -0.097 56.364 56.287 0.289 0.000 0.944 51 K CB 1.474 34.217 32.500 0.405 0.000 1.012 51 K HN 0.709 nan 8.250 nan 0.000 0.472 52 T N -1.783 112.890 114.554 0.198 0.000 3.037 52 T HA -0.010 4.340 4.350 -0.001 0.000 0.252 52 T C 0.173 174.967 174.700 0.155 0.000 1.073 52 T CA 0.024 62.220 62.100 0.160 0.000 1.091 52 T CB 0.011 68.948 68.868 0.116 0.000 0.935 52 T HN 0.649 nan 8.240 nan 0.000 0.488 53 D N 0.802 121.313 120.400 0.186 0.000 2.870 53 D HA -0.095 4.544 4.640 -0.001 0.000 0.228 53 D C -0.832 175.558 176.300 0.149 0.000 1.147 53 D CA 0.478 54.579 54.000 0.168 0.000 0.757 53 D CB -1.364 39.519 40.800 0.139 0.000 1.091 53 D HN 0.448 nan 8.370 nan 0.000 0.429 54 I N 0.531 121.192 120.570 0.151 0.000 2.498 54 I HA 0.324 4.494 4.170 -0.001 0.000 0.290 54 I C 0.478 176.682 176.117 0.145 0.000 1.032 54 I CA -0.607 60.794 61.300 0.168 0.000 1.073 54 I CB 1.927 40.001 38.000 0.124 0.000 1.251 54 I HN 0.027 nan 8.210 nan 0.000 0.426 55 S N 7.081 122.870 115.700 0.149 0.000 2.536 55 S HA 0.891 5.361 4.470 -0.001 0.000 0.298 55 S C -0.758 173.924 174.600 0.136 0.000 1.083 55 S CA -0.824 57.427 58.200 0.085 0.000 0.995 55 S CB 2.592 65.796 63.200 0.005 0.000 1.058 55 S HN 0.522 nan 8.310 nan 0.000 0.488 56 M N 2.255 121.916 119.600 0.102 0.000 2.446 56 M HA 0.391 4.871 4.480 -0.001 0.000 0.294 56 M C -0.550 175.801 176.300 0.085 0.000 1.158 56 M CA -0.733 54.650 55.300 0.138 0.000 0.899 56 M CB 2.771 35.471 32.600 0.165 0.000 1.687 56 M HN 0.814 nan 8.290 nan 0.000 0.455 57 S N 2.883 118.630 115.700 0.077 0.000 2.494 57 S HA 0.399 4.868 4.470 -0.001 0.000 0.312 57 S C 0.141 174.783 174.600 0.070 0.000 1.121 57 S CA -0.825 57.406 58.200 0.052 0.000 1.068 57 S CB -0.152 63.065 63.200 0.028 0.000 1.141 57 S HN 0.597 nan 8.310 nan 0.000 0.527 58 M N 4.362 124.021 119.600 0.099 0.000 2.252 58 M HA 0.248 4.728 4.480 -0.001 0.000 0.321 58 M C -1.929 174.419 176.300 0.081 0.000 1.070 58 M CA -1.847 53.535 55.300 0.137 0.000 1.143 58 M CB -0.994 31.710 32.600 0.174 0.000 1.498 58 M HN 0.421 nan 8.290 nan 0.000 0.445 59 P HA 0.240 nan 4.420 nan 0.000 0.276 59 P C -0.786 176.546 177.300 0.054 0.000 1.252 59 P CA -0.402 62.713 63.100 0.025 0.000 0.802 59 P CB 0.663 32.341 31.700 -0.037 0.000 1.035 60 K N 0.434 120.856 120.400 0.037 0.000 2.326 60 K HA 0.201 4.521 4.320 -0.001 0.000 0.275 60 K C -0.260 176.398 176.600 0.097 0.000 1.018 60 K CA -0.061 56.205 56.287 -0.034 0.000 0.962 60 K CB -0.368 32.109 32.500 -0.038 0.000 0.953 60 K HN 0.342 nan 8.250 nan 0.000 0.475 61 F N -0.420 119.581 119.950 0.085 0.000 3.071 61 F HA -0.282 4.244 4.527 -0.001 0.000 0.295 61 F C 0.083 175.827 175.800 -0.092 0.000 0.919 61 F CA 0.165 58.087 58.000 -0.129 0.000 1.050 61 F CB -1.657 37.257 39.000 -0.144 0.000 1.040 61 F HN 0.484 nan 8.300 nan 0.000 0.692 62 C N 1.001 120.378 119.300 0.128 0.000 3.086 62 C HA 0.813 5.272 4.460 -0.001 0.000 0.311 62 C C -0.773 174.378 174.990 0.268 0.000 1.260 62 C CA -0.883 58.238 59.018 0.171 0.000 1.426 62 C CB 1.464 29.305 27.740 0.169 0.000 1.826 62 C HN 0.552 nan 8.230 nan 0.000 0.474 63 Y N 1.936 122.296 120.300 0.099 0.000 2.545 63 Y HA 0.769 5.319 4.550 -0.001 0.000 0.348 63 Y C -0.118 175.795 175.900 0.021 0.000 1.002 63 Y CA -0.612 57.536 58.100 0.080 0.000 1.039 63 Y CB 1.160 39.661 38.460 0.069 0.000 1.271 63 Y HN 0.959 nan 8.280 nan 0.000 0.467 64 G N 3.714 112.441 108.800 -0.122 0.000 2.320 64 G HA2 0.386 4.346 3.960 -0.001 0.000 0.300 64 G HA3 0.386 4.346 3.960 -0.001 0.000 0.300 64 G C -0.908 173.809 174.900 -0.304 0.000 1.126 64 G CA -0.941 43.933 45.100 -0.377 0.000 0.896 64 G HN 0.645 nan 8.290 nan 0.000 0.436 65 R N 3.129 123.359 120.500 -0.451 0.000 2.221 65 R HA 0.152 4.491 4.340 -0.001 0.000 0.327 65 R C 0.054 176.270 176.300 -0.139 0.000 1.033 65 R CA -0.698 55.283 56.100 -0.198 0.000 0.887 65 R CB 0.836 31.000 30.300 -0.227 0.000 1.057 65 R HN 0.334 nan 8.270 nan 0.000 0.455 66 I N 3.998 124.529 120.570 -0.066 0.000 2.494 66 I HA 0.088 4.257 4.170 -0.001 0.000 0.289 66 I C 0.681 176.764 176.117 -0.057 0.000 1.106 66 I CA 0.138 61.396 61.300 -0.070 0.000 1.369 66 I CB -0.112 37.856 38.000 -0.052 0.000 1.410 66 I HN 0.474 nan 8.210 nan 0.000 0.523 67 A N 10.072 132.850 122.820 -0.070 0.000 2.356 67 A HA 0.880 5.199 4.320 -0.001 0.000 0.323 67 A C -2.501 175.047 177.584 -0.060 0.000 1.119 67 A CA -1.523 50.479 52.037 -0.058 0.000 0.790 67 A CB 1.335 20.299 19.000 -0.061 0.000 1.273 67 A HN 0.469 nan 8.150 nan 0.000 0.452 68 P HA 0.213 nan 4.420 nan 0.000 0.275 68 P C -0.778 176.489 177.300 -0.056 0.000 1.228 68 P CA -0.192 62.873 63.100 -0.058 0.000 0.786 68 P CB 0.576 32.242 31.700 -0.057 0.000 0.927 69 R N 1.121 121.588 120.500 -0.056 0.000 2.438 69 R HA 0.118 4.457 4.340 -0.001 0.000 0.287 69 R C 1.594 177.868 176.300 -0.042 0.000 1.077 69 R CA -0.176 55.897 56.100 -0.047 0.000 1.034 69 R CB 0.372 30.649 30.300 -0.038 0.000 0.993 69 R HN 0.532 nan 8.270 nan 0.000 0.459 70 S N 2.368 118.047 115.700 -0.034 0.000 2.368 70 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 70 S C 1.972 176.555 174.600 -0.028 0.000 1.029 70 S CA 1.628 59.810 58.200 -0.031 0.000 0.988 70 S CB -0.202 62.983 63.200 -0.025 0.000 0.838 70 S HN 0.811 nan 8.310 nan 0.000 0.462 71 G N 1.635 110.424 108.800 -0.018 0.000 2.418 71 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.217 71 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.217 71 G C 1.466 176.356 174.900 -0.018 0.000 1.158 71 G CA 0.847 45.943 45.100 -0.008 0.000 0.771 71 G HN 0.513 nan 8.290 nan 0.000 0.545 72 L N 0.729 121.935 121.223 -0.028 0.000 2.083 72 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 72 L C 3.171 179.968 176.870 -0.122 0.000 1.083 72 L CA 1.162 55.955 54.840 -0.078 0.000 0.752 72 L CB -0.356 41.654 42.059 -0.083 0.000 0.899 72 L HN 0.198 nan 8.230 nan 0.000 0.433 73 S N 0.096 115.743 115.700 -0.088 0.000 2.382 73 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 73 S C 1.956 176.514 174.600 -0.071 0.000 1.027 73 S CA 1.045 59.194 58.200 -0.085 0.000 0.991 73 S CB -0.225 62.938 63.200 -0.062 0.000 0.823 73 S HN 0.310 nan 8.310 nan 0.000 0.469 74 L N 0.866 122.058 121.223 -0.052 0.000 2.131 74 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 74 L C 2.027 178.872 176.870 -0.042 0.000 1.092 74 L CA 1.158 55.975 54.840 -0.038 0.000 0.759 74 L CB -0.394 41.651 42.059 -0.023 0.000 0.903 74 L HN 0.231 nan 8.230 nan 0.000 0.435 75 K N -0.117 120.248 120.400 -0.058 0.000 2.487 75 K HA 0.102 4.422 4.320 -0.001 0.000 0.192 75 K C 1.092 177.633 176.600 -0.099 0.000 1.027 75 K CA 0.558 56.808 56.287 -0.062 0.000 1.054 75 K CB 0.221 32.687 32.500 -0.056 0.000 0.824 75 K HN 0.394 nan 8.250 nan 0.000 0.510 76 G N 1.436 110.169 108.800 -0.110 0.000 2.130 76 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 76 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 76 G C -0.160 174.636 174.900 -0.173 0.000 0.999 76 G CA -0.523 44.510 45.100 -0.113 0.000 0.686 76 G HN 0.100 nan 8.290 nan 0.000 0.515 77 I N 1.809 122.233 120.570 -0.243 0.000 2.304 77 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 77 I C -0.208 175.794 176.117 -0.190 0.000 1.018 77 I CA -0.853 60.259 61.300 -0.314 0.000 1.260 77 I CB 0.908 38.572 38.000 -0.560 0.000 1.390 77 I HN 0.014 nan 8.210 nan 0.000 0.475 78 D N 5.959 126.272 120.400 -0.146 0.000 2.414 78 D HA 0.512 5.151 4.640 -0.001 0.000 0.241 78 D C -0.124 176.125 176.300 -0.085 0.000 1.008 78 D CA -0.369 53.573 54.000 -0.098 0.000 1.001 78 D CB 2.621 43.377 40.800 -0.074 0.000 1.277 78 D HN 0.088 nan 8.370 nan 0.000 0.538 79 I N 0.909 121.440 120.570 -0.065 0.000 2.377 79 I HA 0.382 4.552 4.170 -0.001 0.000 0.293 79 I C 0.921 177.012 176.117 -0.044 0.000 0.987 79 I CA -0.437 60.830 61.300 -0.055 0.000 1.185 79 I CB 0.925 38.896 38.000 -0.049 0.000 1.341 79 I HN 0.259 nan 8.210 nan 0.000 0.455 80 G N 2.887 111.661 108.800 -0.043 0.000 2.491 80 G HA2 0.571 4.530 3.960 -0.001 0.000 0.327 80 G HA3 0.571 4.530 3.960 -0.001 0.000 0.327 80 G C 0.489 175.368 174.900 -0.036 0.000 1.189 80 G CA 0.073 45.151 45.100 -0.036 0.000 0.956 80 G HN 0.942 nan 8.290 nan 0.000 0.491 81 G N 0.005 108.785 108.800 -0.034 0.000 2.672 81 G HA2 0.227 4.186 3.960 -0.001 0.000 0.324 81 G HA3 0.227 4.186 3.960 -0.001 0.000 0.324 81 G C 1.358 176.242 174.900 -0.026 0.000 1.286 81 G CA 1.929 47.006 45.100 -0.037 0.000 1.004 81 G HN 2.648 nan 8.290 nan 0.000 0.548 82 G N -3.406 105.375 108.800 -0.031 0.000 2.148 82 G HA2 0.125 4.084 3.960 -0.001 0.000 0.203 82 G HA3 0.125 4.084 3.960 -0.001 0.000 0.203 82 G C 0.186 175.114 174.900 0.046 0.000 0.993 82 G CA 0.682 45.777 45.100 -0.009 0.000 0.661 82 G HN 1.806 nan 8.290 nan 0.000 0.518 83 V N 3.023 122.952 119.914 0.026 0.000 2.353 83 V HA 0.441 4.561 4.120 -0.001 0.000 0.264 83 V C 0.368 176.480 176.094 0.030 0.000 1.049 83 V CA -0.729 61.618 62.300 0.077 0.000 0.896 83 V CB 1.136 32.904 31.823 -0.092 0.000 1.025 83 V HN 0.263 nan 8.190 nan 0.000 0.475 84 I N 4.279 124.931 120.570 0.137 0.000 2.307 84 I HA 0.333 4.502 4.170 -0.001 0.000 0.287 84 I C 0.577 176.798 176.117 0.173 0.000 1.054 84 I CA -0.556 60.782 61.300 0.063 0.000 1.218 84 I CB 0.463 38.501 38.000 0.062 0.000 1.398 84 I HN 0.518 nan 8.210 nan 0.000 0.475 85 D N 4.850 125.318 120.400 0.113 0.000 2.378 85 D HA -0.055 4.585 4.640 -0.001 0.000 0.238 85 D C 1.163 177.584 176.300 0.202 0.000 1.180 85 D CA 0.036 54.126 54.000 0.151 0.000 0.895 85 D CB 1.722 42.575 40.800 0.088 0.000 1.192 85 D HN 0.569 nan 8.370 nan 0.000 0.438 86 E N 0.689 121.006 120.200 0.194 0.000 2.118 86 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 86 E C 0.578 177.249 176.600 0.117 0.000 0.992 86 E CA 1.166 57.664 56.400 0.165 0.000 0.804 86 E CB 0.189 29.987 29.700 0.164 0.000 0.741 86 E HN 0.429 nan 8.360 nan 0.000 0.458 87 D N -0.817 119.643 120.400 0.099 0.000 2.358 87 D HA -0.094 4.546 4.640 -0.001 0.000 0.224 87 D C -0.376 175.999 176.300 0.125 0.000 1.123 87 D CA -0.419 53.624 54.000 0.073 0.000 0.833 87 D CB -0.710 40.104 40.800 0.023 0.000 0.946 87 D HN 0.137 nan 8.370 nan 0.000 0.505 88 Y N 1.664 121.983 120.300 0.033 0.000 2.393 88 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 88 Y C 0.703 176.627 175.900 0.039 0.000 1.029 88 Y CA -0.543 57.577 58.100 0.034 0.000 1.239 88 Y CB 0.785 39.269 38.460 0.040 0.000 1.170 88 Y HN -0.215 nan 8.280 nan 0.000 0.515 89 R N 3.969 124.181 120.500 -0.480 0.000 2.508 89 R HA 0.276 4.615 4.340 -0.001 0.000 0.300 89 R C 0.488 176.463 176.300 -0.542 0.000 0.970 89 R CA 0.275 56.151 56.100 -0.373 0.000 1.102 89 R CB 0.501 30.697 30.300 -0.174 0.000 1.246 89 R HN 0.842 nan 8.270 nan 0.000 0.539 90 G N 0.337 108.412 108.800 -1.207 0.000 2.537 90 G HA2 0.052 4.012 3.960 -0.001 0.000 0.297 90 G HA3 0.052 4.012 3.960 -0.001 0.000 0.297 90 G C -0.193 174.505 174.900 -0.338 0.000 1.310 90 G CA -0.466 44.200 45.100 -0.723 0.000 1.027 90 G HN 0.043 nan 8.290 nan 0.000 0.505 91 N N -0.241 118.469 118.700 0.018 0.000 2.411 91 N HA -0.020 4.720 4.740 -0.001 0.000 0.261 91 N C 0.001 175.702 175.510 0.319 0.000 1.248 91 N CA 0.115 53.260 53.050 0.159 0.000 0.885 91 N CB 0.235 38.816 38.487 0.158 0.000 1.062 91 N HN 0.227 nan 8.380 nan 0.000 0.471 92 I N 2.150 122.878 120.570 0.263 0.000 2.379 92 I HA 0.160 4.330 4.170 -0.001 0.000 0.290 92 I C 1.191 177.393 176.117 0.141 0.000 1.063 92 I CA -0.213 61.230 61.300 0.239 0.000 1.351 92 I CB 0.858 38.955 38.000 0.163 0.000 1.410 92 I HN 0.415 nan 8.210 nan 0.000 0.505 93 G N 5.858 114.713 108.800 0.091 0.000 2.372 93 G HA2 0.565 4.525 3.960 -0.001 0.000 0.323 93 G HA3 0.565 4.525 3.960 -0.001 0.000 0.323 93 G C -0.863 174.033 174.900 -0.007 0.000 1.152 93 G CA -0.351 44.775 45.100 0.043 0.000 0.906 93 G HN 0.337 nan 8.290 nan 0.000 0.460 94 V N 3.532 123.432 119.914 -0.025 0.000 2.394 94 V HA 0.309 4.429 4.120 -0.001 0.000 0.282 94 V C 0.152 176.205 176.094 -0.069 0.000 1.031 94 V CA -0.520 61.752 62.300 -0.048 0.000 0.881 94 V CB 1.387 33.182 31.823 -0.047 0.000 0.982 94 V HN 0.615 nan 8.190 nan 0.000 0.451 95 I N 6.282 126.816 120.570 -0.061 0.000 2.281 95 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 95 I C -0.169 175.912 176.117 -0.060 0.000 1.085 95 I CA -0.015 61.248 61.300 -0.062 0.000 1.257 95 I CB 0.450 38.420 38.000 -0.049 0.000 1.430 95 I HN 0.358 nan 8.210 nan 0.000 0.489 96 L N 7.449 128.633 121.223 -0.065 0.000 2.281 96 L HA 0.436 4.776 4.340 -0.001 0.000 0.285 96 L C -0.108 176.732 176.870 -0.050 0.000 1.074 96 L CA -0.349 54.458 54.840 -0.055 0.000 0.817 96 L CB 0.795 42.845 42.059 -0.015 0.000 1.168 96 L HN 0.493 nan 8.230 nan 0.000 0.434 97 I N 3.399 123.927 120.570 -0.070 0.000 2.312 97 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 97 I C 0.187 176.250 176.117 -0.090 0.000 1.008 97 I CA -0.427 60.837 61.300 -0.060 0.000 1.226 97 I CB 1.208 39.176 38.000 -0.054 0.000 1.371 97 I HN 0.493 nan 8.210 nan 0.000 0.468 98 N N 5.989 124.654 118.700 -0.059 0.000 2.555 98 N HA 0.101 4.840 4.740 -0.001 0.000 0.244 98 N C -0.030 175.448 175.510 -0.054 0.000 1.114 98 N CA 0.034 53.038 53.050 -0.076 0.000 0.963 98 N CB 0.113 38.605 38.487 0.009 0.000 1.276 98 N HN 0.396 nan 8.380 nan 0.000 0.510 99 N N 1.273 119.928 118.700 -0.076 0.000 2.327 99 N HA 0.141 4.880 4.740 -0.001 0.000 0.231 99 N C 0.500 175.980 175.510 -0.049 0.000 1.130 99 N CA -0.082 52.937 53.050 -0.052 0.000 0.845 99 N CB 0.530 38.986 38.487 -0.052 0.000 1.073 99 N HN 0.520 nan 8.380 nan 0.000 0.496 100 G N 0.031 108.800 108.800 -0.052 0.000 2.537 100 G HA2 0.221 4.180 3.960 -0.001 0.000 0.297 100 G HA3 0.221 4.180 3.960 -0.001 0.000 0.297 100 G C 0.714 175.613 174.900 -0.002 0.000 1.310 100 G CA -0.163 44.919 45.100 -0.030 0.000 1.027 100 G HN -0.037 nan 8.290 nan 0.000 0.505 101 K N -1.749 118.658 120.400 0.010 0.000 2.354 101 K HA 0.281 4.601 4.320 -0.001 0.000 0.194 101 K C 0.040 176.658 176.600 0.030 0.000 1.038 101 K CA 0.050 56.347 56.287 0.017 0.000 1.052 101 K CB 0.261 32.768 32.500 0.012 0.000 0.861 101 K HN 0.401 nan 8.250 nan 0.000 0.535 102 C N -0.062 119.265 119.300 0.046 0.000 2.595 102 C HA 0.448 4.908 4.460 -0.001 0.000 0.338 102 C C 0.145 175.189 174.990 0.091 0.000 1.219 102 C CA -1.167 57.887 59.018 0.060 0.000 1.811 102 C CB 1.672 29.449 27.740 0.062 0.000 2.313 102 C HN 0.235 nan 8.230 nan 0.000 0.499 103 T N 1.852 116.458 114.554 0.087 0.000 2.946 103 T HA 0.136 4.485 4.350 -0.001 0.000 0.311 103 T C -0.686 174.121 174.700 0.178 0.000 1.063 103 T CA 0.756 62.922 62.100 0.109 0.000 1.139 103 T CB -0.150 68.759 68.868 0.068 0.000 0.994 103 T HN 0.461 nan 8.240 nan 0.000 0.547 104 F N 3.596 123.562 119.950 0.027 0.000 2.402 104 F HA 0.413 4.940 4.527 -0.001 0.000 0.355 104 F C 0.014 175.842 175.800 0.046 0.000 1.123 104 F CA -1.289 56.729 58.000 0.030 0.000 1.021 104 F CB 0.690 39.703 39.000 0.022 0.000 1.160 104 F HN 0.509 nan 8.300 nan 0.000 0.451 105 N N 4.263 122.633 118.700 -0.551 0.000 2.479 105 N HA 0.548 5.287 4.740 -0.001 0.000 0.285 105 N C -1.497 173.652 175.510 -0.602 0.000 1.075 105 N CA -0.652 52.154 53.050 -0.407 0.000 0.967 105 N CB 1.945 40.296 38.487 -0.227 0.000 1.137 105 N HN 0.267 nan 8.380 nan 0.000 0.472 106 V N 2.257 122.031 119.914 -0.235 0.000 2.409 106 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 106 V C -0.436 175.672 176.094 0.023 0.000 1.020 106 V CA -0.944 61.306 62.300 -0.083 0.000 0.848 106 V CB 1.178 33.080 31.823 0.132 0.000 0.990 106 V HN 0.648 nan 8.190 nan 0.000 0.430 107 N N 1.869 120.570 118.700 0.002 0.000 2.456 107 N HA 0.382 5.122 4.740 -0.001 0.000 0.296 107 N C 0.071 175.612 175.510 0.051 0.000 1.102 107 N CA -0.406 52.653 53.050 0.016 0.000 0.924 107 N CB 1.326 39.807 38.487 -0.010 0.000 1.186 107 N HN 0.630 nan 8.380 nan 0.000 0.492 108 T N 0.962 115.533 114.554 0.029 0.000 2.822 108 T HA 0.285 4.635 4.350 -0.001 0.000 0.288 108 T C 1.322 176.025 174.700 0.004 0.000 0.991 108 T CA 1.297 63.400 62.100 0.006 0.000 1.176 108 T CB -0.165 68.672 68.868 -0.053 0.000 0.951 108 T HN 0.753 nan 8.240 nan 0.000 0.526 109 G N 3.394 112.211 108.800 0.030 0.000 2.194 109 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.236 109 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.236 109 G C -0.140 174.839 174.900 0.132 0.000 0.987 109 G CA -0.352 44.758 45.100 0.018 0.000 0.635 109 G HN 0.672 nan 8.290 nan 0.000 0.520 110 D N 0.466 120.957 120.400 0.151 0.000 2.414 110 D HA 0.395 5.035 4.640 -0.001 0.000 0.242 110 D C 0.894 177.352 176.300 0.263 0.000 1.129 110 D CA -0.082 54.023 54.000 0.174 0.000 0.885 110 D CB 0.642 41.505 40.800 0.104 0.000 1.198 110 D HN 0.437 nan 8.370 nan 0.000 0.437 111 R N 2.408 123.054 120.500 0.244 0.000 2.316 111 R HA 0.232 4.571 4.340 -0.001 0.000 0.314 111 R C 0.907 177.223 176.300 0.028 0.000 1.069 111 R CA 0.018 56.151 56.100 0.055 0.000 0.959 111 R CB 0.112 30.426 30.300 0.024 0.000 0.987 111 R HN 0.613 nan 8.270 nan 0.000 0.446 112 I N 0.453 121.004 120.570 -0.031 0.000 4.592 112 I HA 0.527 4.697 4.170 -0.001 0.000 0.329 112 I C 0.070 176.168 176.117 -0.033 0.000 1.309 112 I CA -0.324 60.989 61.300 0.023 0.000 1.243 112 I CB 0.907 38.940 38.000 0.055 0.000 1.241 112 I HN 0.510 nan 8.210 nan 0.000 0.434 113 A N 1.529 124.292 122.820 -0.094 0.000 2.511 113 A HA 0.725 5.044 4.320 -0.001 0.000 0.293 113 A C -1.790 175.714 177.584 -0.133 0.000 1.098 113 A CA -0.632 51.347 52.037 -0.097 0.000 0.643 113 A CB 1.018 19.970 19.000 -0.080 0.000 1.302 113 A HN 0.361 nan 8.150 nan 0.000 0.446 114 Q N -0.238 119.497 119.800 -0.108 0.000 2.397 114 Q HA 0.773 5.113 4.340 -0.001 0.000 0.275 114 Q C -1.654 174.286 176.000 -0.099 0.000 1.090 114 Q CA -0.829 54.913 55.803 -0.103 0.000 0.809 114 Q CB 2.226 30.913 28.738 -0.084 0.000 1.362 114 Q HN 0.729 nan 8.270 nan 0.000 0.431 115 L N 2.918 124.086 121.223 -0.092 0.000 2.272 115 L HA 0.545 4.885 4.340 -0.001 0.000 0.289 115 L C -1.496 175.264 176.870 -0.183 0.000 1.032 115 L CA -0.463 54.264 54.840 -0.189 0.000 0.810 115 L CB 1.146 43.044 42.059 -0.268 0.000 1.205 115 L HN 0.707 nan 8.230 nan 0.000 0.422 116 I N 5.411 125.832 120.570 -0.249 0.000 2.362 116 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 116 I C -0.984 174.938 176.117 -0.325 0.000 0.994 116 I CA -0.619 60.580 61.300 -0.167 0.000 1.158 116 I CB 1.042 38.976 38.000 -0.110 0.000 1.315 116 I HN 0.465 nan 8.210 nan 0.000 0.451 117 Y N 5.436 125.694 120.300 -0.069 0.000 2.613 117 Y HA 0.225 4.775 4.550 -0.000 0.000 0.354 117 Y C 0.339 176.166 175.900 -0.121 0.000 1.063 117 Y CA -0.269 57.762 58.100 -0.115 0.000 1.384 117 Y CB 0.092 38.508 38.460 -0.072 0.000 1.199 117 Y HN 0.452 nan 8.280 nan 0.000 0.517 118 Q N 3.966 123.674 119.800 -0.154 0.000 2.303 118 Q HA 0.367 4.707 4.340 -0.001 0.000 0.257 118 Q C -0.263 175.734 176.000 -0.005 0.000 0.941 118 Q CA -0.761 54.959 55.803 -0.138 0.000 0.931 118 Q CB 1.501 30.036 28.738 -0.338 0.000 1.215 118 Q HN 0.585 nan 8.270 nan 0.000 0.437 119 R N 2.917 123.447 120.500 0.050 0.000 2.401 119 R HA 0.343 4.683 4.340 -0.001 0.000 0.299 119 R C 0.197 176.558 176.300 0.102 0.000 1.064 119 R CA 0.173 56.322 56.100 0.082 0.000 1.000 119 R CB 0.164 30.506 30.300 0.070 0.000 0.973 119 R HN 0.602 nan 8.270 nan 0.000 0.438 120 I N -1.247 119.376 120.570 0.089 0.000 3.042 120 I HA 0.484 4.653 4.170 -0.001 0.000 0.310 120 I C -1.335 174.782 176.117 -0.001 0.000 1.117 120 I CA -1.294 60.048 61.300 0.069 0.000 1.003 120 I CB 1.882 39.930 38.000 0.080 0.000 1.228 120 I HN 0.334 nan 8.210 nan 0.000 0.443 121 Y N 2.034 122.251 120.300 -0.139 0.000 2.409 121 Y HA 0.544 5.094 4.550 -0.001 0.000 0.339 121 Y C -1.166 174.703 175.900 -0.053 0.000 1.033 121 Y CA -0.332 57.708 58.100 -0.100 0.000 1.094 121 Y CB 1.759 40.206 38.460 -0.022 0.000 1.210 121 Y HN 0.374 nan 8.280 nan 0.000 0.456 122 Y N 4.456 124.840 120.300 0.140 0.000 2.836 122 Y HA 0.362 4.912 4.550 -0.001 0.000 0.359 122 Y C -1.992 173.966 175.900 0.097 0.000 1.060 122 Y CA -3.069 55.112 58.100 0.135 0.000 1.161 122 Y CB -0.622 37.928 38.460 0.149 0.000 1.225 122 Y HN 0.429 nan 8.280 nan 0.000 0.621 123 P HA 0.273 nan 4.420 nan 0.000 0.278 123 P C -0.325 177.066 177.300 0.151 0.000 1.258 123 P CA -0.595 62.637 63.100 0.220 0.000 0.811 123 P CB 1.627 33.491 31.700 0.273 0.000 1.063 124 E N 0.061 120.328 120.200 0.111 0.000 2.392 124 E HA 0.313 4.663 4.350 -0.001 0.000 0.259 124 E C -0.426 176.216 176.600 0.070 0.000 1.108 124 E CA -0.378 56.068 56.400 0.076 0.000 0.916 124 E CB 0.420 30.155 29.700 0.059 0.000 0.989 124 E HN 0.324 nan 8.360 nan 0.000 0.432 125 L N 2.072 123.326 121.223 0.051 0.000 2.341 125 L HA 0.323 4.663 4.340 -0.001 0.000 0.278 125 L C -0.546 176.342 176.870 0.030 0.000 1.005 125 L CA -0.464 54.401 54.840 0.041 0.000 0.818 125 L CB 1.439 43.520 42.059 0.036 0.000 1.259 125 L HN 0.632 nan 8.230 nan 0.000 0.418 126 E N 2.573 122.790 120.200 0.027 0.000 2.246 126 E HA 0.324 4.674 4.350 -0.001 0.000 0.266 126 E C -1.119 175.491 176.600 0.017 0.000 0.880 126 E CA -0.831 55.581 56.400 0.021 0.000 0.762 126 E CB 2.111 31.823 29.700 0.021 0.000 1.180 126 E HN 0.450 nan 8.360 nan 0.000 0.416 127 E N 3.104 123.312 120.200 0.013 0.000 2.344 127 E HA 0.238 4.587 4.350 -0.001 0.000 0.270 127 E C -0.299 176.307 176.600 0.009 0.000 1.021 127 E CA -0.558 55.848 56.400 0.011 0.000 0.887 127 E CB 1.088 30.793 29.700 0.008 0.000 0.997 127 E HN 0.493 nan 8.360 nan 0.000 0.429 128 V N 1.083 121.002 119.914 0.009 0.000 3.155 128 V HA 0.278 4.398 4.120 -0.001 0.000 0.313 128 V C 0.627 176.724 176.094 0.006 0.000 1.162 128 V CA -0.664 61.641 62.300 0.007 0.000 1.048 128 V CB 1.746 33.574 31.823 0.008 0.000 1.092 128 V HN 0.784 nan 8.190 nan 0.000 0.447 129 Q N 0.460 120.263 119.800 0.005 0.000 2.212 129 Q HA 0.255 4.595 4.340 -0.001 0.000 0.199 129 Q C 0.739 176.741 176.000 0.003 0.000 0.950 129 Q CA 1.254 57.060 55.803 0.004 0.000 0.863 129 Q CB 0.651 29.391 28.738 0.003 0.000 0.944 129 Q HN 0.821 nan 8.270 nan 0.000 0.465 130 S N -0.597 115.106 115.700 0.004 0.000 2.543 130 S HA 0.437 4.906 4.470 -0.001 0.000 0.271 130 S C -0.891 173.711 174.600 0.004 0.000 1.148 130 S CA -0.736 57.466 58.200 0.003 0.000 0.914 130 S CB 0.741 63.943 63.200 0.002 0.000 1.096 130 S HN 0.149 nan 8.310 nan 0.000 0.471 131 L N 0.000 121.225 121.223 0.003 0.000 2.949 131 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 131 L CA 0.000 54.842 54.840 0.003 0.000 0.813 131 L CB 0.000 42.060 42.059 0.003 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502