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 2qe6_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVWPPPGLDF SKPTIARVYD ALLGGKDNFE ADRALADYAC KXIPGLKESA DATA SEQUENCE IENRKVLVRG VRFLAGEAGI SQFLDLGSGL PTVQNTHEVA QSVNPDARVV DATA SEQUENCE YVDIDPXVLT HGRALLAKDP NTAVFTADVR DPEYILNHPD VRRXIDFSRP DATA SEQUENCE AAIXLVGXLH YLSPDVVDRV VGAYRDALAP GSYLFXTSLV DTGLPAQQKL DATA SEQUENCE ARITRENLGE GWARTPEEIE RQFGDFELVE PGVVYTALWR PDEPVDPDNL DATA SEQUENCE SPGEQLGXAG IGRKKA 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 0.000 174.627 174.600 0.045 0.000 1.055 8 S CA 0.000 58.218 58.200 0.029 0.000 1.107 8 S CB 0.000 63.216 63.200 0.027 0.000 0.593 9 V N 1.647 121.609 119.914 0.080 0.000 3.174 9 V HA 0.581 4.699 4.120 -0.002 0.000 0.254 9 V C 0.552 176.783 176.094 0.228 0.000 1.120 9 V CA 0.308 62.682 62.300 0.123 0.000 1.114 9 V CB 0.046 31.935 31.823 0.110 0.000 0.756 9 V HN 0.771 nan 8.190 nan 0.000 0.467 10 W N 1.252 122.542 121.300 -0.016 0.000 3.573 10 W HA 0.536 5.195 4.660 -0.002 0.000 0.306 10 W C -3.126 173.361 176.519 -0.053 0.000 1.227 10 W CA -1.472 55.843 57.345 -0.050 0.000 1.212 10 W CB 1.762 31.160 29.460 -0.104 0.000 1.331 10 W HN 0.063 nan 8.180 nan 0.000 0.524 11 P HA 0.207 nan 4.420 nan 0.000 0.271 11 P C -2.568 174.319 177.300 -0.688 0.000 1.233 11 P CA -0.743 61.390 63.100 -1.611 0.000 0.789 11 P CB -0.187 30.641 31.700 -1.453 0.000 0.951 12 P HA 0.121 nan 4.420 nan 0.000 0.271 12 P C -1.992 175.276 177.300 -0.053 0.000 1.233 12 P CA -1.228 61.729 63.100 -0.239 0.000 0.764 12 P CB -0.206 31.368 31.700 -0.209 0.000 0.825 13 P HA -0.155 nan 4.420 nan 0.000 0.218 13 P C 1.586 178.700 177.300 -0.311 0.000 1.148 13 P CA 1.574 64.561 63.100 -0.189 0.000 0.822 13 P CB -0.334 31.282 31.700 -0.140 0.000 0.784 14 G N -0.622 108.048 108.800 -0.217 0.000 2.535 14 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 14 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 14 G C 1.217 175.909 174.900 -0.347 0.000 1.122 14 G CA 0.343 45.292 45.100 -0.251 0.000 0.769 14 G HN 0.281 nan 8.290 nan 0.000 0.549 15 L N -0.164 120.900 121.223 -0.266 0.000 2.607 15 L HA 0.210 4.549 4.340 -0.002 0.000 0.228 15 L C 0.319 177.005 176.870 -0.306 0.000 1.123 15 L CA -0.235 54.537 54.840 -0.114 0.000 0.890 15 L CB 0.358 42.477 42.059 0.101 0.000 1.103 15 L HN -0.012 nan 8.230 nan 0.000 0.468 16 D N 0.164 120.069 120.400 -0.825 0.000 2.393 16 D HA 0.080 4.718 4.640 -0.002 0.000 0.232 16 D C 0.070 175.853 176.300 -0.861 0.000 1.192 16 D CA -0.196 53.138 54.000 -1.110 0.000 0.882 16 D CB 0.464 40.249 40.800 -1.692 0.000 1.038 16 D HN -0.003 nan 8.370 nan 0.000 0.499 17 F N 1.248 121.053 119.950 -0.241 0.000 2.668 17 F HA 0.135 4.661 4.527 -0.002 0.000 0.297 17 F C 1.312 177.034 175.800 -0.129 0.000 1.124 17 F CA -0.579 57.330 58.000 -0.153 0.000 1.353 17 F CB -0.273 38.671 39.000 -0.093 0.000 0.992 17 F HN 0.202 nan 8.300 nan 0.000 0.524 18 S N -0.146 115.509 115.700 -0.074 0.000 3.581 18 S HA -0.198 4.270 4.470 -0.002 0.000 0.354 18 S C -0.212 174.400 174.600 0.021 0.000 1.059 18 S CA 0.666 58.840 58.200 -0.043 0.000 1.060 18 S CB -1.685 61.486 63.200 -0.048 0.000 0.908 18 S HN 0.296 nan 8.310 nan 0.000 0.475 19 K N 0.962 121.400 120.400 0.063 0.000 2.443 19 K HA 0.620 4.939 4.320 -0.002 0.000 0.252 19 K C -2.603 174.046 176.600 0.080 0.000 0.933 19 K CA -1.686 54.638 56.287 0.062 0.000 0.792 19 K CB 2.194 34.731 32.500 0.062 0.000 1.185 19 K HN 0.175 nan 8.250 nan 0.000 0.425 20 P HA 0.244 nan 4.420 nan 0.000 0.274 20 P C -0.304 177.029 177.300 0.056 0.000 1.237 20 P CA -0.149 62.993 63.100 0.069 0.000 0.793 20 P CB 0.786 32.514 31.700 0.047 0.000 0.977 21 T N -2.150 112.439 114.554 0.058 0.000 2.930 21 T HA 0.435 4.783 4.350 -0.002 0.000 0.290 21 T C 1.403 176.101 174.700 -0.004 0.000 1.052 21 T CA -0.830 61.280 62.100 0.018 0.000 1.017 21 T CB 0.699 69.584 68.868 0.028 0.000 1.137 21 T HN 0.168 nan 8.240 nan 0.000 0.511 22 I N 1.345 121.870 120.570 -0.075 0.000 2.163 22 I HA -0.107 4.062 4.170 -0.002 0.000 0.243 22 I C 3.051 179.145 176.117 -0.038 0.000 1.085 22 I CA 1.834 63.059 61.300 -0.125 0.000 1.347 22 I CB -0.764 36.982 38.000 -0.423 0.000 1.044 22 I HN 0.888 nan 8.210 nan 0.000 0.408 23 A N 0.887 123.679 122.820 -0.047 0.000 1.883 23 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 23 A C 2.397 180.032 177.584 0.086 0.000 1.186 23 A CA 1.765 53.812 52.037 0.016 0.000 0.624 23 A CB -0.607 18.390 19.000 -0.005 0.000 0.822 23 A HN 0.341 nan 8.150 nan 0.000 0.444 24 R N -0.857 119.675 120.500 0.053 0.000 2.090 24 R HA -0.022 4.316 4.340 -0.002 0.000 0.228 24 R C 1.995 178.332 176.300 0.062 0.000 1.110 24 R CA 1.246 57.371 56.100 0.041 0.000 0.973 24 R CB -0.495 29.812 30.300 0.012 0.000 0.869 24 R HN 0.378 nan 8.270 nan 0.000 0.440 25 V N 0.194 120.159 119.914 0.085 0.000 2.343 25 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 25 V C 1.910 178.085 176.094 0.135 0.000 1.051 25 V CA 1.680 64.040 62.300 0.100 0.000 1.036 25 V CB -0.574 31.313 31.823 0.107 0.000 0.654 25 V HN 0.290 nan 8.190 nan 0.000 0.451 26 Y N 1.328 121.651 120.300 0.039 0.000 2.181 26 Y HA -0.256 4.293 4.550 -0.002 0.000 0.288 26 Y C 2.322 178.239 175.900 0.029 0.000 1.146 26 Y CA 2.087 60.215 58.100 0.048 0.000 1.164 26 Y CB -0.362 38.133 38.460 0.059 0.000 0.982 26 Y HN 0.420 nan 8.280 nan 0.000 0.515 27 D N -0.294 120.171 120.400 0.108 0.000 2.104 27 D HA -0.222 4.417 4.640 -0.002 0.000 0.194 27 D C 2.246 178.523 176.300 -0.038 0.000 0.994 27 D CA 1.660 55.669 54.000 0.015 0.000 0.830 27 D CB -0.361 40.473 40.800 0.056 0.000 0.959 27 D HN 0.411 nan 8.370 nan 0.000 0.452 28 A N 0.181 122.994 122.820 -0.012 0.000 1.883 28 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 28 A C 2.430 179.988 177.584 -0.043 0.000 1.186 28 A CA 1.318 53.346 52.037 -0.016 0.000 0.624 28 A CB -0.999 18.007 19.000 0.009 0.000 0.822 28 A HN 0.386 nan 8.150 nan 0.000 0.444 29 L N -0.779 120.404 121.223 -0.067 0.000 2.079 29 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 29 L C 2.190 178.971 176.870 -0.148 0.000 1.081 29 L CA 1.121 55.900 54.840 -0.102 0.000 0.752 29 L CB -0.467 41.518 42.059 -0.123 0.000 0.896 29 L HN 0.378 nan 8.230 nan 0.000 0.433 30 L N -0.512 120.582 121.223 -0.215 0.000 2.610 30 L HA 0.086 4.425 4.340 -0.002 0.000 0.232 30 L C 1.390 178.201 176.870 -0.097 0.000 1.149 30 L CA 0.520 55.250 54.840 -0.184 0.000 0.872 30 L CB -0.516 41.396 42.059 -0.246 0.000 0.992 30 L HN 0.502 nan 8.230 nan 0.000 0.447 31 G N 0.119 108.878 108.800 -0.069 0.000 2.137 31 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.237 31 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.237 31 G C 0.498 175.385 174.900 -0.022 0.000 1.002 31 G CA -0.102 44.976 45.100 -0.038 0.000 0.702 31 G HN 0.513 nan 8.290 nan 0.000 0.515 32 G N -1.160 107.627 108.800 -0.021 0.000 2.562 32 G HA2 0.486 4.444 3.960 -0.002 0.000 0.275 32 G HA3 0.486 4.444 3.960 -0.002 0.000 0.275 32 G C 0.626 175.541 174.900 0.025 0.000 1.196 32 G CA 0.491 45.597 45.100 0.010 0.000 0.908 32 G HN 0.619 nan 8.290 nan 0.000 0.524 33 K N -0.535 119.903 120.400 0.064 0.000 2.358 33 K HA 0.165 4.484 4.320 -0.002 0.000 0.197 33 K C -0.164 176.490 176.600 0.090 0.000 1.025 33 K CA -0.118 56.214 56.287 0.075 0.000 1.104 33 K CB 0.506 33.070 32.500 0.107 0.000 0.855 33 K HN 0.522 nan 8.250 nan 0.000 0.531 34 D N 3.206 123.679 120.400 0.122 0.000 2.558 34 D HA 0.199 4.838 4.640 -0.002 0.000 0.221 34 D C -0.536 175.674 176.300 -0.149 0.000 1.143 34 D CA -0.023 54.023 54.000 0.076 0.000 1.010 34 D CB -0.460 40.500 40.800 0.267 0.000 1.068 34 D HN 0.599 nan 8.370 nan 0.000 0.511 35 N N -0.891 117.598 118.700 -0.351 0.000 3.127 35 N HA 0.479 5.217 4.740 -0.002 0.000 0.239 35 N C -1.387 173.810 175.510 -0.522 0.000 1.407 35 N CA -0.794 52.050 53.050 -0.344 0.000 0.891 35 N CB 0.693 39.116 38.487 -0.106 0.000 1.447 35 N HN -0.153 nan 8.380 nan 0.000 0.507 36 F N -0.401 119.525 119.950 -0.039 0.000 0.000 36 F HA 0.534 5.060 4.527 -0.002 0.000 0.000 36 F C 1.999 177.784 175.800 -0.025 0.000 0.000 36 F CA -0.969 57.001 58.000 -0.049 0.000 0.000 36 F CB 0.925 39.883 39.000 -0.070 0.000 0.000 36 F HN 0.745 nan 8.300 nan 0.000 0.000 37 E N 0.302 120.626 120.200 0.206 0.000 2.118 37 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 37 E C 1.981 178.629 176.600 0.081 0.000 0.992 37 E CA 1.396 57.856 56.400 0.101 0.000 0.804 37 E CB -0.065 29.674 29.700 0.064 0.000 0.741 37 E HN 0.670 nan 8.360 nan 0.000 0.458 38 A N 1.261 124.136 122.820 0.091 0.000 1.972 38 A HA -0.204 4.114 4.320 -0.002 0.000 0.219 38 A C 1.726 179.351 177.584 0.068 0.000 1.169 38 A CA 1.720 53.793 52.037 0.060 0.000 0.635 38 A CB -0.300 18.732 19.000 0.053 0.000 0.810 38 A HN 0.269 nan 8.150 nan 0.000 0.446 39 D N -0.376 120.080 120.400 0.094 0.000 2.103 39 D HA -0.105 4.533 4.640 -0.002 0.000 0.199 39 D C 2.183 178.519 176.300 0.060 0.000 0.978 39 D CA 1.082 55.126 54.000 0.074 0.000 0.829 39 D CB -0.343 40.497 40.800 0.067 0.000 0.981 39 D HN 0.436 nan 8.370 nan 0.000 0.464 40 R N 1.033 121.565 120.500 0.053 0.000 2.081 40 R HA -0.049 4.289 4.340 -0.002 0.000 0.235 40 R C 2.420 178.752 176.300 0.053 0.000 1.131 40 R CA 1.161 57.288 56.100 0.044 0.000 0.960 40 R CB -0.327 29.994 30.300 0.036 0.000 0.856 40 R HN 0.083 nan 8.270 nan 0.000 0.436 41 A N 1.295 124.146 122.820 0.052 0.000 1.908 41 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 41 A C 2.089 179.718 177.584 0.076 0.000 1.181 41 A CA 1.279 53.347 52.037 0.052 0.000 0.627 41 A CB -0.418 18.598 19.000 0.027 0.000 0.818 41 A HN 0.251 nan 8.150 nan 0.000 0.445 42 L N -0.684 120.579 121.223 0.067 0.000 2.131 42 L HA 0.123 4.461 4.340 -0.002 0.000 0.206 42 L C 2.630 179.589 176.870 0.148 0.000 1.087 42 L CA 1.887 56.786 54.840 0.097 0.000 0.767 42 L CB -0.773 41.323 42.059 0.062 0.000 0.917 42 L HN 0.318 nan 8.230 nan 0.000 0.441 43 A N -0.494 122.387 122.820 0.102 0.000 1.883 43 A HA -0.237 4.081 4.320 -0.002 0.000 0.217 43 A C 1.992 179.625 177.584 0.081 0.000 1.186 43 A CA 2.000 54.088 52.037 0.085 0.000 0.624 43 A CB -0.898 18.134 19.000 0.054 0.000 0.822 43 A HN 0.511 nan 8.150 nan 0.000 0.444 44 D N -1.632 118.819 120.400 0.084 0.000 2.092 44 D HA -0.183 4.455 4.640 -0.002 0.000 0.193 44 D C 1.726 178.083 176.300 0.096 0.000 0.994 44 D CA 1.780 55.824 54.000 0.073 0.000 0.828 44 D CB -0.592 40.252 40.800 0.072 0.000 0.963 44 D HN 0.624 nan 8.370 nan 0.000 0.450 45 Y N 1.461 121.766 120.300 0.009 0.000 2.128 45 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 45 Y C 2.239 178.142 175.900 0.006 0.000 1.154 45 Y CA 2.078 60.182 58.100 0.007 0.000 1.149 45 Y CB -0.378 38.087 38.460 0.008 0.000 0.976 45 Y HN -0.043 nan 8.280 nan 0.000 0.505 46 A N -0.622 122.240 122.820 0.071 0.000 1.902 46 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 46 A C 2.331 179.867 177.584 -0.081 0.000 1.181 46 A CA 1.764 53.786 52.037 -0.025 0.000 0.623 46 A CB -1.607 17.444 19.000 0.084 0.000 0.818 46 A HN 0.664 nan 8.150 nan 0.000 0.443 47 C N -0.593 118.684 119.300 -0.037 0.000 2.422 47 C HA 0.003 4.462 4.460 -0.002 0.000 0.279 47 C C 1.931 176.878 174.990 -0.072 0.000 1.305 47 C CA 0.675 59.667 59.018 -0.042 0.000 1.757 47 C CB -0.985 26.745 27.740 -0.018 0.000 1.962 47 C HN 0.507 nan 8.230 nan 0.000 0.499 51 P HA 0.317 nan 4.420 nan 0.000 0.268 51 P C 1.064 178.341 177.300 -0.038 0.000 1.204 51 P CA 0.987 64.062 63.100 -0.042 0.000 0.768 51 P CB 0.740 32.416 31.700 -0.040 0.000 0.842 52 G N 1.873 110.653 108.800 -0.034 0.000 2.162 52 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.260 52 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.260 52 G C 0.685 175.571 174.900 -0.023 0.000 0.976 52 G CA 0.284 45.366 45.100 -0.030 0.000 0.655 52 G HN 0.557 nan 8.290 nan 0.000 0.533 53 L N 0.662 121.872 121.223 -0.022 0.000 1.989 53 L HA 0.068 4.407 4.340 -0.002 0.000 0.211 53 L C 2.697 179.562 176.870 -0.008 0.000 1.071 53 L CA 3.172 58.006 54.840 -0.010 0.000 0.749 53 L CB -0.624 41.431 42.059 -0.007 0.000 0.890 53 L HN 0.398 nan 8.230 nan 0.000 0.431 54 K N -0.972 119.416 120.400 -0.020 0.000 2.057 54 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 54 K C 1.983 178.563 176.600 -0.034 0.000 1.049 54 K CA 1.645 57.910 56.287 -0.036 0.000 0.931 54 K CB -0.208 32.269 32.500 -0.038 0.000 0.714 54 K HN 0.337 nan 8.250 nan 0.000 0.440 55 E N 0.514 120.701 120.200 -0.022 0.000 2.110 55 E HA -0.154 4.194 4.350 -0.002 0.000 0.193 55 E C 2.159 178.759 176.600 0.000 0.000 0.988 55 E CA 1.271 57.662 56.400 -0.014 0.000 0.804 55 E CB -0.438 29.253 29.700 -0.015 0.000 0.745 55 E HN 0.581 nan 8.360 nan 0.000 0.458 56 S N 0.882 116.585 115.700 0.006 0.000 2.370 56 S HA -0.151 4.318 4.470 -0.002 0.000 0.226 56 S C 2.295 176.933 174.600 0.064 0.000 1.033 56 S CA 1.310 59.529 58.200 0.031 0.000 1.011 56 S CB -0.427 62.788 63.200 0.025 0.000 0.852 56 S HN 0.468 nan 8.310 nan 0.000 0.457 57 A N 1.876 124.721 122.820 0.042 0.000 1.898 57 A HA 0.140 4.458 4.320 -0.002 0.000 0.216 57 A C 2.248 179.834 177.584 0.003 0.000 1.181 57 A CA 1.348 53.405 52.037 0.034 0.000 0.620 57 A CB -0.849 18.032 19.000 -0.198 0.000 0.819 57 A HN 0.591 nan 8.150 nan 0.000 0.442 58 I N -0.174 120.380 120.570 -0.025 0.000 2.163 58 I HA -0.259 3.910 4.170 -0.002 0.000 0.243 58 I C 2.424 178.564 176.117 0.039 0.000 1.085 58 I CA 1.460 62.755 61.300 -0.008 0.000 1.347 58 I CB -0.364 37.627 38.000 -0.015 0.000 1.044 58 I HN 0.276 nan 8.210 nan 0.000 0.408 59 E N 0.455 120.686 120.200 0.052 0.000 2.153 59 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 59 E C 1.787 178.452 176.600 0.108 0.000 0.988 59 E CA 1.172 57.619 56.400 0.078 0.000 0.811 59 E CB -0.567 29.179 29.700 0.076 0.000 0.746 59 E HN 0.470 nan 8.360 nan 0.000 0.466 60 N N 0.669 119.442 118.700 0.122 0.000 2.142 60 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 60 N C 1.688 177.281 175.510 0.138 0.000 1.023 60 N CA 0.933 54.070 53.050 0.144 0.000 0.852 60 N CB 0.166 38.773 38.487 0.200 0.000 0.998 60 N HN -0.073 nan 8.380 nan 0.000 0.424 61 R N 0.893 121.477 120.500 0.141 0.000 2.081 61 R HA -0.024 4.315 4.340 -0.002 0.000 0.235 61 R C 1.967 178.326 176.300 0.099 0.000 1.131 61 R CA 1.078 57.246 56.100 0.114 0.000 0.960 61 R CB -0.595 29.753 30.300 0.080 0.000 0.856 61 R HN 0.408 nan 8.270 nan 0.000 0.436 62 K N 0.181 120.638 120.400 0.095 0.000 2.057 62 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 62 K C 2.064 178.750 176.600 0.144 0.000 1.049 62 K CA 1.128 57.476 56.287 0.102 0.000 0.931 62 K CB -0.324 32.230 32.500 0.090 0.000 0.714 62 K HN -0.035 nan 8.250 nan 0.000 0.440 63 V N 1.890 121.904 119.914 0.166 0.000 2.667 63 V HA -0.151 3.968 4.120 -0.002 0.000 0.252 63 V C 1.968 178.227 176.094 0.275 0.000 1.065 63 V CA 1.027 63.457 62.300 0.216 0.000 1.083 63 V CB -0.158 31.789 31.823 0.206 0.000 0.692 63 V HN 0.317 nan 8.190 nan 0.000 0.468 64 L N -0.641 120.713 121.223 0.218 0.000 2.012 64 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 64 L C 2.397 179.416 176.870 0.248 0.000 1.073 64 L CA 2.330 57.305 54.840 0.225 0.000 0.748 64 L CB -0.274 41.828 42.059 0.071 0.000 0.891 64 L HN 0.210 nan 8.230 nan 0.000 0.431 65 V N 0.264 120.274 119.914 0.160 0.000 2.261 65 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 65 V C 2.705 178.886 176.094 0.144 0.000 1.047 65 V CA 2.188 64.559 62.300 0.119 0.000 1.015 65 V CB -0.737 31.136 31.823 0.083 0.000 0.642 65 V HN 0.475 nan 8.190 nan 0.000 0.446 66 R N 0.124 120.732 120.500 0.180 0.000 2.091 66 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 66 R C 2.433 178.891 176.300 0.264 0.000 1.136 66 R CA 1.568 57.809 56.100 0.236 0.000 0.959 66 R CB -0.839 29.647 30.300 0.310 0.000 0.856 66 R HN 0.603 nan 8.270 nan 0.000 0.437 67 G N 0.372 109.219 108.800 0.078 0.000 2.394 67 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.215 67 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.215 67 G C 1.482 176.365 174.900 -0.028 0.000 1.165 67 G CA 0.403 45.282 45.100 -0.367 0.000 0.784 67 G HN 0.111 nan 8.290 nan 0.000 0.535 68 V N 0.537 120.548 119.914 0.162 0.000 2.427 68 V HA -0.116 4.003 4.120 -0.002 0.000 0.248 68 V C 2.757 178.898 176.094 0.079 0.000 1.051 68 V CA 1.954 64.329 62.300 0.125 0.000 1.048 68 V CB -0.437 31.396 31.823 0.017 0.000 0.666 68 V HN 0.348 nan 8.190 nan 0.000 0.456 69 R N -0.624 119.934 120.500 0.097 0.000 2.081 69 R HA -0.202 4.136 4.340 -0.002 0.000 0.235 69 R C 2.278 178.650 176.300 0.120 0.000 1.131 69 R CA 1.993 58.146 56.100 0.089 0.000 0.960 69 R CB -0.377 29.981 30.300 0.097 0.000 0.856 69 R HN 0.525 nan 8.270 nan 0.000 0.436 70 F N 1.079 121.059 119.950 0.050 0.000 2.102 70 F HA -0.178 4.348 4.527 -0.003 0.000 0.298 70 F C 1.685 177.469 175.800 -0.027 0.000 1.105 70 F CA 1.502 59.523 58.000 0.034 0.000 1.239 70 F CB -0.335 38.739 39.000 0.124 0.000 0.991 70 F HN -0.029 nan 8.300 nan 0.000 0.474 71 L N 0.075 121.174 121.223 -0.207 0.000 2.027 71 L HA -0.146 4.192 4.340 -0.002 0.000 0.206 71 L C 2.768 179.563 176.870 -0.125 0.000 1.074 71 L CA 1.319 55.960 54.840 -0.331 0.000 0.745 71 L CB -1.075 41.033 42.059 0.081 0.000 0.898 71 L HN 0.284 nan 8.230 nan 0.000 0.433 72 A N -0.639 122.251 122.820 0.115 0.000 2.021 72 A HA 0.109 4.427 4.320 -0.002 0.000 0.216 72 A C 2.082 179.679 177.584 0.022 0.000 1.163 72 A CA 1.198 53.345 52.037 0.183 0.000 0.676 72 A CB -0.598 18.505 19.000 0.171 0.000 0.818 72 A HN 0.427 nan 8.150 nan 0.000 0.453 73 G N -0.765 108.009 108.800 -0.043 0.000 2.600 73 G HA2 0.021 3.980 3.960 -0.002 0.000 0.225 73 G HA3 0.021 3.980 3.960 -0.002 0.000 0.225 73 G C 1.282 176.118 174.900 -0.106 0.000 1.623 73 G CA 0.671 45.741 45.100 -0.049 0.000 0.903 73 G HN 0.429 nan 8.290 nan 0.000 0.574 74 E N 0.291 120.398 120.200 -0.155 0.000 2.038 74 E HA -0.102 4.247 4.350 -0.002 0.000 0.195 74 E C 2.596 179.025 176.600 -0.286 0.000 1.000 74 E CA 1.238 57.529 56.400 -0.181 0.000 0.803 74 E CB -0.239 29.384 29.700 -0.128 0.000 0.750 74 E HN 0.307 nan 8.360 nan 0.000 0.448 75 A N -0.157 122.318 122.820 -0.575 0.000 2.168 75 A HA 0.127 4.445 4.320 -0.002 0.000 0.215 75 A C 1.743 179.211 177.584 -0.194 0.000 1.152 75 A CA 1.111 52.868 52.037 -0.467 0.000 0.716 75 A CB -0.554 17.873 19.000 -0.955 0.000 0.794 75 A HN 0.521 nan 8.150 nan 0.000 0.465 76 G N -0.877 107.826 108.800 -0.162 0.000 2.198 76 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.260 76 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.260 76 G C -0.006 174.860 174.900 -0.056 0.000 1.025 76 G CA 0.270 45.326 45.100 -0.073 0.000 0.769 76 G HN 0.331 nan 8.290 nan 0.000 0.507 77 I N 0.910 121.426 120.570 -0.090 0.000 2.395 77 I HA 0.309 4.477 4.170 -0.002 0.000 0.289 77 I C 1.096 177.153 176.117 -0.099 0.000 1.023 77 I CA 0.213 61.420 61.300 -0.157 0.000 1.350 77 I CB 1.460 39.253 38.000 -0.344 0.000 1.409 77 I HN 0.039 nan 8.210 nan 0.000 0.507 78 S N 5.069 120.706 115.700 -0.105 0.000 2.578 78 S HA 0.231 4.700 4.470 -0.002 0.000 0.231 78 S C 0.231 174.833 174.600 0.003 0.000 0.994 78 S CA -0.276 57.935 58.200 0.019 0.000 0.956 78 S CB 0.286 63.491 63.200 0.009 0.000 0.870 78 S HN 0.614 nan 8.310 nan 0.000 0.494 79 Q N 0.537 120.199 119.800 -0.229 0.000 2.275 79 Q HA 0.496 4.834 4.340 -0.002 0.000 0.266 79 Q C -1.761 174.007 176.000 -0.387 0.000 1.002 79 Q CA -0.263 55.430 55.803 -0.183 0.000 0.761 79 Q CB 1.788 30.395 28.738 -0.218 0.000 1.255 79 Q HN 0.200 nan 8.270 nan 0.000 0.446 80 F N 1.658 121.575 119.950 -0.054 0.000 2.540 80 F HA 0.506 5.032 4.527 -0.003 0.000 0.317 80 F C -0.632 175.130 175.800 -0.062 0.000 1.104 80 F CA -1.061 56.919 58.000 -0.034 0.000 0.913 80 F CB 1.524 40.495 39.000 -0.048 0.000 1.170 80 F HN 0.345 nan 8.300 nan 0.000 0.450 81 L N 3.465 124.767 121.223 0.132 0.000 2.316 81 L HA 0.494 4.832 4.340 -0.002 0.000 0.280 81 L C -1.022 175.860 176.870 0.021 0.000 1.006 81 L CA -0.292 54.591 54.840 0.070 0.000 0.836 81 L CB 0.847 42.987 42.059 0.134 0.000 1.221 81 L HN 0.497 nan 8.230 nan 0.000 0.418 82 D N 5.448 125.827 120.400 -0.035 0.000 2.473 82 D HA 0.285 4.923 4.640 -0.002 0.000 0.226 82 D C -0.861 175.404 176.300 -0.058 0.000 1.089 82 D CA -0.094 53.890 54.000 -0.026 0.000 0.883 82 D CB 0.439 41.238 40.800 -0.001 0.000 1.029 82 D HN 0.498 nan 8.370 nan 0.000 0.517 83 L N 2.863 124.008 121.223 -0.130 0.000 2.265 83 L HA 0.481 4.819 4.340 -0.002 0.000 0.288 83 L C 1.368 178.152 176.870 -0.144 0.000 1.058 83 L CA -0.617 54.115 54.840 -0.180 0.000 0.809 83 L CB 1.455 43.333 42.059 -0.302 0.000 1.179 83 L HN 0.664 nan 8.230 nan 0.000 0.429 84 G N 1.933 110.657 108.800 -0.127 0.000 2.326 84 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.286 84 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.286 84 G C 0.881 175.717 174.900 -0.107 0.000 1.096 84 G CA 0.415 45.444 45.100 -0.119 0.000 1.003 84 G HN 0.828 nan 8.290 nan 0.000 0.503 85 S N -0.478 115.182 115.700 -0.066 0.000 2.399 85 S HA 0.351 4.820 4.470 -0.002 0.000 0.231 85 S C 2.180 176.737 174.600 -0.071 0.000 1.022 85 S CA 1.242 59.435 58.200 -0.012 0.000 0.983 85 S CB -0.139 63.100 63.200 0.064 0.000 0.803 85 S HN 2.636 nan 8.310 nan 0.000 0.480 86 G N 0.810 109.554 108.800 -0.093 0.000 2.855 86 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.352 86 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.352 86 G C -0.542 174.322 174.900 -0.060 0.000 1.415 86 G CA -0.334 44.729 45.100 -0.061 0.000 0.871 86 G HN 0.581 nan 8.290 nan 0.000 0.543 87 L N 1.867 123.092 121.223 0.004 0.000 2.456 87 L HA 0.469 4.808 4.340 -0.002 0.000 0.257 87 L C -1.134 175.692 176.870 -0.073 0.000 1.162 87 L CA -1.636 53.195 54.840 -0.015 0.000 0.808 87 L CB 0.772 42.873 42.059 0.071 0.000 1.136 87 L HN 0.561 nan 8.230 nan 0.000 0.466 88 P HA 0.158 nan 4.420 nan 0.000 0.275 88 P C -0.742 176.490 177.300 -0.114 0.000 1.228 88 P CA -0.304 62.671 63.100 -0.209 0.000 0.786 88 P CB 1.083 32.557 31.700 -0.377 0.000 0.927 89 T N -2.696 111.810 114.554 -0.080 0.000 2.841 89 T HA 0.308 4.656 4.350 -0.002 0.000 0.276 89 T C 1.224 175.891 174.700 -0.055 0.000 1.003 89 T CA -0.242 61.830 62.100 -0.047 0.000 0.995 89 T CB 0.456 69.314 68.868 -0.016 0.000 1.260 89 T HN 0.179 nan 8.240 nan 0.000 0.581 90 V N -1.976 117.914 119.914 -0.040 0.000 3.217 90 V HA 0.262 4.381 4.120 -0.002 0.000 0.264 90 V C 0.554 176.622 176.094 -0.044 0.000 1.135 90 V CA 0.682 62.957 62.300 -0.041 0.000 1.142 90 V CB -1.291 30.514 31.823 -0.030 0.000 0.754 90 V HN 0.780 nan 8.190 nan 0.000 0.484 91 Q N 1.760 121.536 119.800 -0.039 0.000 2.533 91 Q HA 0.428 4.767 4.340 -0.002 0.000 0.251 91 Q C -1.103 174.874 176.000 -0.038 0.000 0.966 91 Q CA -0.268 55.508 55.803 -0.045 0.000 0.714 91 Q CB 1.290 30.015 28.738 -0.022 0.000 1.284 91 Q HN 0.541 nan 8.270 nan 0.000 0.478 92 N N 0.099 118.758 118.700 -0.069 0.000 2.482 92 N HA 0.221 4.959 4.740 -0.002 0.000 0.279 92 N C 0.896 176.410 175.510 0.006 0.000 1.182 92 N CA -0.144 52.904 53.050 -0.004 0.000 0.969 92 N CB 1.202 39.707 38.487 0.031 0.000 1.201 92 N HN 0.288 nan 8.380 nan 0.000 0.523 93 T N 0.421 115.065 114.554 0.150 0.000 2.624 93 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 93 T C 1.654 176.305 174.700 -0.081 0.000 1.041 93 T CA 1.721 63.842 62.100 0.035 0.000 1.159 93 T CB -0.582 68.323 68.868 0.062 0.000 0.863 93 T HN 0.643 nan 8.240 nan 0.000 0.434 94 H N 1.213 120.275 119.070 -0.014 0.000 2.457 94 H HA 0.064 4.619 4.556 -0.002 0.000 0.294 94 H C 1.800 177.098 175.328 -0.049 0.000 1.064 94 H CA 1.468 57.466 56.048 -0.083 0.000 1.330 94 H CB -0.349 29.412 29.762 -0.002 0.000 1.395 94 H HN 0.486 nan 8.280 nan 0.000 0.541 95 E N 0.875 120.723 120.200 -0.586 0.000 2.046 95 E HA -0.068 4.280 4.350 -0.002 0.000 0.190 95 E C 2.679 179.165 176.600 -0.190 0.000 0.982 95 E CA 1.217 57.374 56.400 -0.405 0.000 0.800 95 E CB 0.196 29.656 29.700 -0.401 0.000 0.756 95 E HN 0.235 nan 8.360 nan 0.000 0.449 96 V N 1.619 121.439 119.914 -0.156 0.000 2.255 96 V HA -0.305 3.813 4.120 -0.002 0.000 0.247 96 V C 2.370 178.396 176.094 -0.115 0.000 1.051 96 V CA 1.959 64.198 62.300 -0.102 0.000 1.018 96 V CB -0.913 30.866 31.823 -0.074 0.000 0.641 96 V HN 0.331 nan 8.190 nan 0.000 0.445 97 A N -0.629 122.077 122.820 -0.190 0.000 1.883 97 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 97 A C 2.190 179.728 177.584 -0.075 0.000 1.186 97 A CA 2.037 53.950 52.037 -0.206 0.000 0.624 97 A CB -0.529 18.210 19.000 -0.435 0.000 0.822 97 A HN 0.650 nan 8.150 nan 0.000 0.444 98 Q N 0.036 119.801 119.800 -0.059 0.000 2.297 98 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 98 Q C 2.327 178.317 176.000 -0.016 0.000 0.962 98 Q CA 1.358 57.154 55.803 -0.013 0.000 0.879 98 Q CB -0.218 28.528 28.738 0.012 0.000 0.947 98 Q HN 0.872 nan 8.270 nan 0.000 0.462 99 S N 0.252 115.932 115.700 -0.034 0.000 2.399 99 S HA -0.113 4.355 4.470 -0.002 0.000 0.231 99 S C 2.010 176.604 174.600 -0.010 0.000 1.022 99 S CA 1.284 59.470 58.200 -0.023 0.000 0.983 99 S CB -0.411 62.771 63.200 -0.029 0.000 0.803 99 S HN 0.334 nan 8.310 nan 0.000 0.480 100 V N -1.934 117.975 119.914 -0.008 0.000 3.565 100 V HA 0.431 4.550 4.120 -0.002 0.000 0.260 100 V C 0.406 176.505 176.094 0.008 0.000 1.231 100 V CA 0.485 62.786 62.300 0.002 0.000 1.100 100 V CB -0.733 31.093 31.823 0.004 0.000 0.807 100 V HN 0.476 nan 8.190 nan 0.000 0.454 101 N N 0.707 119.415 118.700 0.014 0.000 2.732 101 N HA 0.394 5.132 4.740 -0.002 0.000 0.247 101 N C -2.487 173.041 175.510 0.030 0.000 1.305 101 N CA -1.452 51.614 53.050 0.027 0.000 0.762 101 N CB 1.810 40.328 38.487 0.052 0.000 1.361 101 N HN -0.021 nan 8.380 nan 0.000 0.545 102 P HA -0.045 nan 4.420 nan 0.000 0.218 102 P C 0.164 177.483 177.300 0.031 0.000 1.146 102 P CA 1.122 64.236 63.100 0.023 0.000 0.813 102 P CB 0.386 32.097 31.700 0.017 0.000 0.778 103 D N -1.060 119.360 120.400 0.033 0.000 2.349 103 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 103 D C 0.899 177.230 176.300 0.052 0.000 1.029 103 D CA 0.184 54.205 54.000 0.035 0.000 0.879 103 D CB -0.398 40.417 40.800 0.025 0.000 0.906 103 D HN 0.098 nan 8.370 nan 0.000 0.528 104 A N 1.032 123.897 122.820 0.075 0.000 2.483 104 A HA 0.255 4.574 4.320 -0.002 0.000 0.238 104 A C 0.457 178.107 177.584 0.110 0.000 1.070 104 A CA 0.181 52.298 52.037 0.133 0.000 0.770 104 A CB 0.355 19.454 19.000 0.164 0.000 1.008 104 A HN 0.026 nan 8.150 nan 0.000 0.497 105 R N 0.818 121.404 120.500 0.143 0.000 2.561 105 R HA 0.583 4.921 4.340 -0.002 0.000 0.297 105 R C -1.681 174.683 176.300 0.107 0.000 0.969 105 R CA -0.603 55.544 56.100 0.080 0.000 0.879 105 R CB 2.210 32.529 30.300 0.032 0.000 1.178 105 R HN 0.458 nan 8.270 nan 0.000 0.445 106 V N 3.265 123.175 119.914 -0.006 0.000 2.638 106 V HA 0.405 4.524 4.120 -0.002 0.000 0.306 106 V C -0.541 175.428 176.094 -0.208 0.000 1.052 106 V CA -0.863 61.361 62.300 -0.126 0.000 0.885 106 V CB 2.343 33.957 31.823 -0.348 0.000 0.999 106 V HN 0.442 nan 8.190 nan 0.000 0.424 107 V N 5.030 124.843 119.914 -0.169 0.000 2.378 107 V HA 0.478 4.597 4.120 -0.002 0.000 0.288 107 V C -1.032 174.974 176.094 -0.147 0.000 1.016 107 V CA -0.709 61.548 62.300 -0.072 0.000 0.840 107 V CB 1.332 33.207 31.823 0.087 0.000 0.994 107 V HN 0.737 nan 8.190 nan 0.000 0.431 108 Y N 3.352 123.621 120.300 -0.052 0.000 2.334 108 Y HA 0.685 5.233 4.550 -0.003 0.000 0.328 108 Y C 0.183 175.888 175.900 -0.326 0.000 1.130 108 Y CA -0.740 57.281 58.100 -0.132 0.000 1.163 108 Y CB 1.814 40.218 38.460 -0.093 0.000 1.207 108 Y HN 0.352 nan 8.280 nan 0.000 0.471 109 V N 3.268 123.061 119.914 -0.202 0.000 2.577 109 V HA 0.399 4.517 4.120 -0.002 0.000 0.303 109 V C -0.899 175.052 176.094 -0.239 0.000 1.042 109 V CA -0.880 61.135 62.300 -0.475 0.000 0.872 109 V CB 1.892 33.369 31.823 -0.577 0.000 0.998 109 V HN 0.801 nan 8.190 nan 0.000 0.423 110 D N 2.294 122.572 120.400 -0.204 0.000 2.661 110 D HA 0.410 5.049 4.640 -0.002 0.000 0.228 110 D C 0.390 176.643 176.300 -0.078 0.000 1.210 110 D CA -0.548 53.381 54.000 -0.118 0.000 0.826 110 D CB 3.271 44.018 40.800 -0.089 0.000 1.542 110 D HN 0.463 nan 8.370 nan 0.000 0.447 111 I N 0.646 121.179 120.570 -0.063 0.000 2.716 111 I HA -0.074 4.095 4.170 -0.002 0.000 0.259 111 I C 0.490 176.597 176.117 -0.017 0.000 1.172 111 I CA 0.415 61.694 61.300 -0.035 0.000 1.478 111 I CB 0.329 38.300 38.000 -0.047 0.000 1.104 111 I HN 0.281 nan 8.210 nan 0.000 0.439 112 D N 2.528 122.916 120.400 -0.021 0.000 2.358 112 D HA 0.107 4.746 4.640 -0.002 0.000 0.258 112 D C -2.042 174.280 176.300 0.036 0.000 1.223 112 D CA -1.850 52.155 54.000 0.008 0.000 0.886 112 D CB 0.886 41.688 40.800 0.004 0.000 1.120 112 D HN 0.079 nan 8.370 nan 0.000 0.482 116 L N 1.395 122.674 121.223 0.093 0.000 2.046 116 L HA -0.078 4.260 4.340 -0.002 0.000 0.208 116 L C 2.226 179.187 176.870 0.152 0.000 1.077 116 L CA 3.266 58.174 54.840 0.113 0.000 0.747 116 L CB -0.935 41.198 42.059 0.124 0.000 0.896 116 L HN 0.489 nan 8.230 nan 0.000 0.432 117 T N -1.901 112.769 114.554 0.193 0.000 2.746 117 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 117 T C 1.799 176.687 174.700 0.313 0.000 1.039 117 T CA 1.824 64.072 62.100 0.247 0.000 1.142 117 T CB -0.492 68.535 68.868 0.265 0.000 0.866 117 T HN 0.606 nan 8.240 nan 0.000 0.444 118 H N 0.052 119.273 119.070 0.252 0.000 2.363 118 H HA 0.053 4.608 4.556 -0.003 0.000 0.301 118 H C 2.515 177.833 175.328 -0.016 0.000 1.074 118 H CA 0.920 57.023 56.048 0.091 0.000 1.354 118 H CB -0.210 29.634 29.762 0.136 0.000 1.397 118 H HN 0.377 nan 8.280 nan 0.000 0.516 119 G N -0.448 108.439 108.800 0.146 0.000 2.403 119 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.216 119 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.216 119 G C 1.966 176.890 174.900 0.040 0.000 1.154 119 G CA 0.796 45.904 45.100 0.013 0.000 0.784 119 G HN 0.494 nan 8.290 nan 0.000 0.538 120 R N 0.805 121.352 120.500 0.078 0.000 2.083 120 R HA 0.210 4.549 4.340 -0.002 0.000 0.237 120 R C 2.866 179.199 176.300 0.054 0.000 1.137 120 R CA 2.222 58.366 56.100 0.074 0.000 0.951 120 R CB -1.396 28.960 30.300 0.093 0.000 0.851 120 R HN 0.596 nan 8.270 nan 0.000 0.434 121 A N 1.288 124.141 122.820 0.055 0.000 1.852 121 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 121 A C 2.525 180.121 177.584 0.021 0.000 1.215 121 A CA 1.893 53.948 52.037 0.030 0.000 0.641 121 A CB -0.719 18.288 19.000 0.011 0.000 0.838 121 A HN 0.510 nan 8.150 nan 0.000 0.450 122 L N -1.215 120.021 121.223 0.021 0.000 2.187 122 L HA -0.120 4.219 4.340 -0.002 0.000 0.213 122 L C 1.722 178.594 176.870 0.003 0.000 1.100 122 L CA 0.917 55.761 54.840 0.007 0.000 0.765 122 L CB -0.361 41.687 42.059 -0.018 0.000 0.904 122 L HN 0.370 nan 8.230 nan 0.000 0.437 123 L N -1.582 119.639 121.223 -0.004 0.000 2.858 123 L HA 0.276 4.615 4.340 -0.002 0.000 0.251 123 L C 2.248 179.120 176.870 0.003 0.000 1.149 123 L CA -0.037 54.790 54.840 -0.022 0.000 0.955 123 L CB -0.053 41.983 42.059 -0.038 0.000 1.289 123 L HN 0.047 nan 8.230 nan 0.000 0.542 124 A N 0.291 123.121 122.820 0.018 0.000 2.015 124 A HA -0.122 4.196 4.320 -0.002 0.000 0.219 124 A C 2.314 179.909 177.584 0.018 0.000 1.163 124 A CA 1.184 53.235 52.037 0.023 0.000 0.646 124 A CB -0.169 18.847 19.000 0.027 0.000 0.806 124 A HN 0.196 nan 8.150 nan 0.000 0.448 125 K N -0.197 120.212 120.400 0.016 0.000 2.486 125 K HA 0.008 4.327 4.320 -0.002 0.000 0.194 125 K C -0.026 176.585 176.600 0.018 0.000 1.033 125 K CA 0.667 56.964 56.287 0.017 0.000 1.004 125 K CB -0.364 32.147 32.500 0.019 0.000 0.798 125 K HN 0.662 nan 8.250 nan 0.000 0.495 126 D N 0.356 120.762 120.400 0.011 0.000 2.414 126 D HA 0.223 4.862 4.640 -0.002 0.000 0.232 126 D C -1.867 174.436 176.300 0.005 0.000 1.070 126 D CA -2.556 51.449 54.000 0.009 0.000 0.839 126 D CB 1.838 42.633 40.800 -0.009 0.000 1.079 126 D HN -0.031 nan 8.370 nan 0.000 0.521 127 P HA 0.009 nan 4.420 nan 0.000 0.233 127 P C 0.091 177.397 177.300 0.010 0.000 1.167 127 P CA 0.559 63.667 63.100 0.012 0.000 0.770 127 P CB 0.342 32.050 31.700 0.014 0.000 0.837 128 N N -0.856 117.850 118.700 0.010 0.000 2.235 128 N HA 0.083 4.821 4.740 -0.002 0.000 0.209 128 N C -0.498 175.006 175.510 -0.009 0.000 1.122 128 N CA 0.078 53.133 53.050 0.010 0.000 0.845 128 N CB 0.359 38.861 38.487 0.025 0.000 1.004 128 N HN 0.015 nan 8.380 nan 0.000 0.499 129 T N 0.442 114.978 114.554 -0.031 0.000 2.921 129 T HA 0.675 5.023 4.350 -0.002 0.000 0.297 129 T C -0.955 173.735 174.700 -0.017 0.000 1.013 129 T CA -0.656 61.397 62.100 -0.078 0.000 0.990 129 T CB 2.170 70.899 68.868 -0.232 0.000 1.023 129 T HN 0.035 nan 8.240 nan 0.000 0.447 130 A N 1.892 124.730 122.820 0.031 0.000 2.515 130 A HA 0.964 5.282 4.320 -0.002 0.000 0.296 130 A C -1.319 176.380 177.584 0.192 0.000 1.094 130 A CA -0.860 51.242 52.037 0.110 0.000 0.718 130 A CB 2.008 21.085 19.000 0.128 0.000 1.307 130 A HN 0.808 nan 8.150 nan 0.000 0.408 131 V N 1.725 121.769 119.914 0.218 0.000 2.841 131 V HA 0.912 5.031 4.120 -0.002 0.000 0.310 131 V C -1.691 174.565 176.094 0.270 0.000 1.090 131 V CA -0.656 61.768 62.300 0.207 0.000 0.930 131 V CB 1.645 33.548 31.823 0.134 0.000 1.014 131 V HN 1.527 nan 8.190 nan 0.000 0.425 132 F N 1.797 121.753 119.950 0.009 0.000 2.686 132 F HA 0.791 5.316 4.527 -0.003 0.000 0.311 132 F C -0.620 175.184 175.800 0.005 0.000 1.128 132 F CA -0.741 57.245 58.000 -0.022 0.000 0.946 132 F CB 1.416 40.304 39.000 -0.187 0.000 1.336 132 F HN 0.335 nan 8.300 nan 0.000 0.457 133 T N 2.155 116.847 114.554 0.229 0.000 2.771 133 T HA 0.787 5.135 4.350 -0.002 0.000 0.291 133 T C -0.319 174.522 174.700 0.235 0.000 0.954 133 T CA 0.211 62.388 62.100 0.129 0.000 1.045 133 T CB 0.854 69.805 68.868 0.138 0.000 0.917 133 T HN 1.102 nan 8.240 nan 0.000 0.484 134 A N 2.499 125.379 122.820 0.099 0.000 2.566 134 A HA 0.595 4.913 4.320 -0.002 0.000 0.290 134 A C -1.750 175.877 177.584 0.073 0.000 1.071 134 A CA -0.865 51.288 52.037 0.193 0.000 0.658 134 A CB 1.232 20.527 19.000 0.492 0.000 1.285 134 A HN 0.610 nan 8.150 nan 0.000 0.427 135 D N 0.862 121.310 120.400 0.079 0.000 2.329 135 D HA 0.388 5.027 4.640 -0.002 0.000 0.232 135 D C 1.070 177.435 176.300 0.108 0.000 1.088 135 D CA -0.134 53.896 54.000 0.051 0.000 0.835 135 D CB 1.597 42.406 40.800 0.015 0.000 1.078 135 D HN 0.167 nan 8.370 nan 0.000 0.495 136 V N 5.135 125.104 119.914 0.091 0.000 2.688 136 V HA -0.214 3.905 4.120 -0.002 0.000 0.256 136 V C 2.180 178.404 176.094 0.217 0.000 1.084 136 V CA 1.562 63.958 62.300 0.160 0.000 1.103 136 V CB -0.479 31.375 31.823 0.050 0.000 0.688 136 V HN 0.550 nan 8.190 nan 0.000 0.480 137 R N -0.072 120.499 120.500 0.118 0.000 2.323 137 R HA -0.012 4.326 4.340 -0.002 0.000 0.198 137 R C 0.476 176.807 176.300 0.052 0.000 0.988 137 R CA 0.451 56.596 56.100 0.076 0.000 1.041 137 R CB -0.061 30.263 30.300 0.040 0.000 0.926 137 R HN 0.340 nan 8.270 nan 0.000 0.476 138 D N 0.129 120.586 120.400 0.094 0.000 2.551 138 D HA 0.161 4.799 4.640 -0.002 0.000 0.294 138 D C -1.914 174.461 176.300 0.126 0.000 1.201 138 D CA -2.548 51.506 54.000 0.089 0.000 0.941 138 D CB 1.201 42.063 40.800 0.104 0.000 0.995 138 D HN -0.140 nan 8.370 nan 0.000 0.502 139 P HA -0.146 nan 4.420 nan 0.000 0.216 139 P C 1.322 178.591 177.300 -0.051 0.000 1.150 139 P CA 1.608 64.575 63.100 -0.221 0.000 0.837 139 P CB 0.311 31.594 31.700 -0.694 0.000 0.786 140 E N -0.558 119.627 120.200 -0.025 0.000 2.058 140 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 140 E C 2.018 178.680 176.600 0.103 0.000 0.997 140 E CA 1.629 58.040 56.400 0.017 0.000 0.801 140 E CB -1.974 27.737 29.700 0.019 0.000 0.746 140 E HN 0.380 nan 8.360 nan 0.000 0.450 141 Y N 0.305 120.645 120.300 0.066 0.000 2.145 141 Y HA -0.060 4.489 4.550 -0.001 0.000 0.286 141 Y C 2.313 178.342 175.900 0.215 0.000 1.145 141 Y CA 1.973 60.146 58.100 0.121 0.000 1.148 141 Y CB -0.164 38.375 38.460 0.130 0.000 0.981 141 Y HN 0.212 nan 8.280 nan 0.000 0.507 142 I N -0.207 120.550 120.570 0.311 0.000 2.202 142 I HA -0.320 3.848 4.170 -0.002 0.000 0.242 142 I C 2.108 178.397 176.117 0.288 0.000 1.091 142 I CA 1.345 62.873 61.300 0.380 0.000 1.368 142 I CB -0.364 37.913 38.000 0.462 0.000 1.058 142 I HN 0.221 nan 8.210 nan 0.000 0.410 143 L N 0.423 121.771 121.223 0.208 0.000 2.362 143 L HA -0.115 4.223 4.340 -0.002 0.000 0.219 143 L C 1.438 178.384 176.870 0.127 0.000 1.134 143 L CA 0.802 55.745 54.840 0.171 0.000 0.807 143 L CB -0.462 41.597 42.059 -0.001 0.000 0.927 143 L HN 0.348 nan 8.230 nan 0.000 0.447 144 N N -2.318 116.405 118.700 0.039 0.000 2.205 144 N HA -0.015 4.723 4.740 -0.002 0.000 0.201 144 N C 0.390 175.829 175.510 -0.119 0.000 1.128 144 N CA -0.001 53.034 53.050 -0.025 0.000 0.867 144 N CB 0.285 38.745 38.487 -0.046 0.000 0.996 144 N HN 0.284 nan 8.380 nan 0.000 0.503 145 H N 3.266 122.175 119.070 -0.268 0.000 2.928 145 H HA 0.042 4.596 4.556 -0.003 0.000 0.338 145 H C -1.339 173.804 175.328 -0.309 0.000 1.047 145 H CA -0.697 55.071 56.048 -0.466 0.000 1.435 145 H CB 1.563 30.842 29.762 -0.804 0.000 1.428 145 H HN -0.026 nan 8.280 nan 0.000 0.590 146 P HA -0.166 nan 4.420 nan 0.000 0.217 146 P C 0.840 178.111 177.300 -0.048 0.000 1.148 146 P CA 1.160 64.129 63.100 -0.219 0.000 0.828 146 P CB 0.464 31.997 31.700 -0.278 0.000 0.783 147 D N -0.672 119.780 120.400 0.087 0.000 2.123 147 D HA -0.078 4.560 4.640 -0.002 0.000 0.200 147 D C 2.143 178.509 176.300 0.109 0.000 0.976 147 D CA 0.796 54.857 54.000 0.100 0.000 0.831 147 D CB -0.685 40.186 40.800 0.119 0.000 0.974 147 D HN -0.005 nan 8.370 nan 0.000 0.469 148 V N 1.377 121.375 119.914 0.140 0.000 2.261 148 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 148 V C 2.506 178.655 176.094 0.091 0.000 1.047 148 V CA 1.508 63.909 62.300 0.169 0.000 1.015 148 V CB -0.317 31.678 31.823 0.286 0.000 0.642 148 V HN 0.145 nan 8.190 nan 0.000 0.446 149 R N 0.168 120.708 120.500 0.068 0.000 2.115 149 R HA -0.070 4.269 4.340 -0.002 0.000 0.230 149 R C 1.525 177.829 176.300 0.008 0.000 1.111 149 R CA 0.594 56.720 56.100 0.043 0.000 0.976 149 R CB -0.267 30.045 30.300 0.020 0.000 0.870 149 R HN 0.641 nan 8.270 nan 0.000 0.445 153 D N 5.530 125.757 120.400 -0.288 0.000 2.396 153 D HA 0.346 4.984 4.640 -0.002 0.000 0.225 153 D C 0.244 176.439 176.300 -0.174 0.000 1.121 153 D CA -0.132 53.772 54.000 -0.160 0.000 0.853 153 D CB 0.647 41.400 40.800 -0.079 0.000 1.043 153 D HN 0.277 nan 8.370 nan 0.000 0.500 154 F N 1.494 121.455 119.950 0.018 0.000 2.802 154 F HA -0.039 4.487 4.527 -0.002 0.000 0.300 154 F C 2.509 178.316 175.800 0.012 0.000 1.168 154 F CA 0.378 58.391 58.000 0.022 0.000 1.433 154 F CB -0.130 38.892 39.000 0.037 0.000 1.115 154 F HN 0.383 nan 8.300 nan 0.000 0.582 155 S N -0.689 115.091 115.700 0.134 0.000 2.561 155 S HA 0.088 4.557 4.470 -0.002 0.000 0.225 155 S C 0.890 175.514 174.600 0.040 0.000 0.977 155 S CA -0.089 58.157 58.200 0.077 0.000 0.926 155 S CB -0.068 63.161 63.200 0.049 0.000 0.769 155 S HN 0.237 nan 8.310 nan 0.000 0.533 156 R N 1.133 121.645 120.500 0.020 0.000 2.778 156 R HA 0.521 4.860 4.340 -0.002 0.000 0.277 156 R C -3.070 173.224 176.300 -0.009 0.000 0.977 156 R CA -2.643 53.452 56.100 -0.008 0.000 0.950 156 R CB 0.876 31.158 30.300 -0.030 0.000 1.165 156 R HN 0.086 nan 8.270 nan 0.000 0.474 157 P HA -0.066 nan 4.420 nan 0.000 0.263 157 P C -1.262 176.012 177.300 -0.044 0.000 1.175 157 P CA 0.606 63.696 63.100 -0.015 0.000 0.761 157 P CB 0.687 32.378 31.700 -0.014 0.000 0.794 158 A N 2.548 125.363 122.820 -0.009 0.000 2.530 158 A HA 0.843 5.161 4.320 -0.002 0.000 0.288 158 A C -1.333 176.244 177.584 -0.011 0.000 1.172 158 A CA -0.532 51.454 52.037 -0.084 0.000 0.733 158 A CB 1.596 20.558 19.000 -0.063 0.000 1.320 158 A HN 0.447 nan 8.150 nan 0.000 0.419 159 A N 0.549 123.279 122.820 -0.150 0.000 2.304 159 A HA 0.724 5.043 4.320 -0.002 0.000 0.314 159 A C -0.419 177.246 177.584 0.134 0.000 1.187 159 A CA -0.340 51.717 52.037 0.034 0.000 0.810 159 A CB 0.132 19.077 19.000 -0.092 0.000 1.183 159 A HN 0.685 nan 8.150 nan 0.000 0.487 163 V N 1.353 121.077 119.914 -0.317 0.000 2.521 163 V HA 0.678 4.797 4.120 -0.002 0.000 0.286 163 V C 1.392 177.348 176.094 -0.230 0.000 1.034 163 V CA 0.808 62.885 62.300 -0.371 0.000 1.045 163 V CB 0.532 32.005 31.823 -0.583 0.000 0.974 163 V HN 0.714 nan 8.190 nan 0.000 0.480 167 H N -1.249 117.708 119.070 -0.188 0.000 2.556 167 H HA 0.076 4.631 4.556 -0.002 0.000 0.268 167 H C 0.588 175.812 175.328 -0.173 0.000 0.996 167 H CA 0.994 56.937 56.048 -0.175 0.000 1.157 167 H CB -0.352 29.245 29.762 -0.276 0.000 1.355 167 H HN 0.470 nan 8.280 nan 0.000 0.597 168 Y N 1.106 121.393 120.300 -0.022 0.000 2.457 168 Y HA 0.321 4.869 4.550 -0.002 0.000 0.263 168 Y C 0.714 176.702 175.900 0.147 0.000 1.164 168 Y CA -0.415 57.743 58.100 0.097 0.000 1.274 168 Y CB 0.438 38.866 38.460 -0.053 0.000 1.097 168 Y HN 0.060 nan 8.280 nan 0.000 0.523 169 L N 1.103 122.422 121.223 0.161 0.000 2.272 169 L HA 0.345 4.684 4.340 -0.002 0.000 0.289 169 L C 0.528 177.277 176.870 -0.202 0.000 1.032 169 L CA -0.809 54.042 54.840 0.019 0.000 0.810 169 L CB 1.061 43.099 42.059 -0.035 0.000 1.205 169 L HN 0.047 nan 8.230 nan 0.000 0.422 170 S N 2.561 118.065 115.700 -0.325 0.000 2.600 170 S HA 0.278 4.746 4.470 -0.002 0.000 0.265 170 S C -1.882 172.284 174.600 -0.723 0.000 1.325 170 S CA -1.115 56.525 58.200 -0.933 0.000 1.002 170 S CB 0.927 63.822 63.200 -0.508 0.000 0.921 170 S HN 0.391 nan 8.310 nan 0.000 0.554 171 P HA -0.145 nan 4.420 nan 0.000 0.217 171 P C 0.680 177.801 177.300 -0.298 0.000 1.148 171 P CA 1.591 64.402 63.100 -0.482 0.000 0.828 171 P CB -0.192 31.235 31.700 -0.455 0.000 0.783 172 D N -1.332 118.899 120.400 -0.282 0.000 2.323 172 D HA -0.088 4.550 4.640 -0.002 0.000 0.209 172 D C 1.518 177.741 176.300 -0.130 0.000 0.973 172 D CA 0.786 54.688 54.000 -0.163 0.000 0.874 172 D CB -0.961 39.768 40.800 -0.118 0.000 0.930 172 D HN 0.238 nan 8.370 nan 0.000 0.521 173 V N -2.719 117.108 119.914 -0.146 0.000 3.635 173 V HA 0.199 4.318 4.120 -0.002 0.000 0.266 173 V C 1.978 178.011 176.094 -0.102 0.000 1.316 173 V CA 0.113 62.352 62.300 -0.102 0.000 1.060 173 V CB 0.018 31.797 31.823 -0.073 0.000 0.820 173 V HN 0.091 nan 8.190 nan 0.000 0.447 174 V N 1.799 121.632 119.914 -0.133 0.000 2.332 174 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 174 V C 2.431 178.468 176.094 -0.095 0.000 1.055 174 V CA 3.142 65.374 62.300 -0.114 0.000 1.038 174 V CB -0.443 31.296 31.823 -0.141 0.000 0.651 174 V HN 0.632 nan 8.190 nan 0.000 0.450 175 D N -0.307 120.035 120.400 -0.096 0.000 2.097 175 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 175 D C 2.266 178.516 176.300 -0.083 0.000 0.989 175 D CA 1.875 55.824 54.000 -0.084 0.000 0.827 175 D CB -0.416 40.340 40.800 -0.073 0.000 0.966 175 D HN 0.514 nan 8.370 nan 0.000 0.456 176 R N 0.830 121.280 120.500 -0.082 0.000 2.092 176 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 176 R C 2.022 178.255 176.300 -0.110 0.000 1.119 176 R CA 0.943 56.990 56.100 -0.089 0.000 0.970 176 R CB -0.263 29.989 30.300 -0.080 0.000 0.864 176 R HN 0.022 nan 8.270 nan 0.000 0.440 177 V N 0.621 120.480 119.914 -0.091 0.000 2.270 177 V HA -0.187 3.931 4.120 -0.002 0.000 0.245 177 V C 2.426 178.490 176.094 -0.048 0.000 1.043 177 V CA 1.597 63.846 62.300 -0.085 0.000 1.014 177 V CB -0.117 31.706 31.823 0.000 0.000 0.645 177 V HN 0.198 nan 8.190 nan 0.000 0.447 178 V N 0.858 120.765 119.914 -0.011 0.000 2.427 178 V HA -0.115 4.003 4.120 -0.002 0.000 0.248 178 V C 2.650 178.709 176.094 -0.059 0.000 1.051 178 V CA 1.932 64.239 62.300 0.012 0.000 1.048 178 V CB -1.430 30.333 31.823 -0.099 0.000 0.666 178 V HN 0.608 nan 8.190 nan 0.000 0.456 179 G N -0.021 108.718 108.800 -0.102 0.000 2.442 179 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.219 179 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.219 179 G C 1.761 176.589 174.900 -0.119 0.000 1.141 179 G CA 1.134 46.169 45.100 -0.108 0.000 0.763 179 G HN 0.606 nan 8.290 nan 0.000 0.554 180 A N 0.052 122.759 122.820 -0.188 0.000 1.902 180 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 180 A C 2.230 179.652 177.584 -0.271 0.000 1.181 180 A CA 1.577 53.451 52.037 -0.272 0.000 0.623 180 A CB -0.558 18.195 19.000 -0.412 0.000 0.818 180 A HN 0.406 nan 8.150 nan 0.000 0.443 181 Y N -0.282 119.963 120.300 -0.092 0.000 2.263 181 Y HA -0.067 4.481 4.550 -0.003 0.000 0.292 181 Y C 2.610 178.475 175.900 -0.058 0.000 1.130 181 Y CA 1.276 59.324 58.100 -0.087 0.000 1.179 181 Y CB -0.366 38.057 38.460 -0.062 0.000 0.998 181 Y HN 0.201 nan 8.280 nan 0.000 0.532 182 R N 0.073 120.599 120.500 0.044 0.000 2.081 182 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 182 R C 1.482 177.886 176.300 0.173 0.000 1.131 182 R CA 1.653 57.777 56.100 0.040 0.000 0.960 182 R CB -0.378 29.751 30.300 -0.285 0.000 0.856 182 R HN 0.333 nan 8.270 nan 0.000 0.436 183 D N 0.547 120.975 120.400 0.047 0.000 2.178 183 D HA -0.080 4.558 4.640 -0.002 0.000 0.202 183 D C 1.714 178.010 176.300 -0.007 0.000 0.974 183 D CA 1.219 55.235 54.000 0.028 0.000 0.841 183 D CB -0.163 40.620 40.800 -0.029 0.000 0.953 183 D HN 0.218 nan 8.370 nan 0.000 0.478 184 A N 0.374 123.148 122.820 -0.076 0.000 2.019 184 A HA -0.049 4.269 4.320 -0.002 0.000 0.219 184 A C 1.239 178.756 177.584 -0.111 0.000 1.164 184 A CA 0.477 52.386 52.037 -0.214 0.000 0.644 184 A CB -0.440 18.260 19.000 -0.501 0.000 0.805 184 A HN 0.187 nan 8.150 nan 0.000 0.449 185 L N 0.051 121.314 121.223 0.067 0.000 2.371 185 L HA 0.452 4.790 4.340 -0.002 0.000 0.272 185 L C 0.792 177.731 176.870 0.116 0.000 1.124 185 L CA -0.580 54.371 54.840 0.185 0.000 0.816 185 L CB 1.012 43.230 42.059 0.266 0.000 1.129 185 L HN 0.267 nan 8.230 nan 0.000 0.448 186 A N 4.442 127.332 122.820 0.116 0.000 2.386 186 A HA 0.475 4.793 4.320 -0.002 0.000 0.248 186 A C -2.300 175.260 177.584 -0.041 0.000 1.082 186 A CA -1.278 50.783 52.037 0.040 0.000 0.789 186 A CB -0.311 18.717 19.000 0.048 0.000 1.025 186 A HN 0.449 nan 8.150 nan 0.000 0.490 187 P HA 0.241 nan 4.420 nan 0.000 0.264 187 P C 0.936 178.147 177.300 -0.147 0.000 1.183 187 P CA 2.017 65.035 63.100 -0.137 0.000 0.763 187 P CB 0.571 32.213 31.700 -0.096 0.000 0.807 188 G N 1.051 109.707 108.800 -0.240 0.000 2.176 188 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.232 188 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.232 188 G C 0.459 175.187 174.900 -0.287 0.000 0.986 188 G CA -0.086 44.872 45.100 -0.236 0.000 0.643 188 G HN 0.567 nan 8.290 nan 0.000 0.522 189 S N -0.688 114.845 115.700 -0.279 0.000 2.669 189 S HA 0.789 5.258 4.470 -0.002 0.000 0.270 189 S C -0.466 173.955 174.600 -0.297 0.000 1.225 189 S CA -0.112 58.008 58.200 -0.132 0.000 0.991 189 S CB 0.807 64.015 63.200 0.013 0.000 0.987 189 S HN 0.342 nan 8.310 nan 0.000 0.552 190 Y N 0.005 120.381 120.300 0.128 0.000 2.545 190 Y HA 0.625 5.173 4.550 -0.003 0.000 0.348 190 Y C -0.588 175.551 175.900 0.398 0.000 1.002 190 Y CA -0.974 57.287 58.100 0.268 0.000 1.039 190 Y CB 1.217 39.812 38.460 0.224 0.000 1.271 190 Y HN 0.385 nan 8.280 nan 0.000 0.467 191 L N 3.628 125.260 121.223 0.681 0.000 2.325 191 L HA 0.579 4.918 4.340 -0.002 0.000 0.281 191 L C -1.519 175.695 176.870 0.573 0.000 1.004 191 L CA -0.508 54.616 54.840 0.473 0.000 0.823 191 L CB 0.540 42.728 42.059 0.214 0.000 1.236 191 L HN 0.533 nan 8.230 nan 0.000 0.415 195 S N 0.583 116.361 115.700 0.130 0.000 2.542 195 S HA 0.555 5.023 4.470 -0.002 0.000 0.276 195 S C -1.306 173.346 174.600 0.087 0.000 1.148 195 S CA -0.842 57.483 58.200 0.209 0.000 0.886 195 S CB 1.356 64.639 63.200 0.138 0.000 1.109 195 S HN 1.387 nan 8.310 nan 0.000 0.458 196 L N 4.554 125.709 121.223 -0.114 0.000 2.578 196 L HA 0.442 4.781 4.340 -0.002 0.000 0.279 196 L C -0.240 176.615 176.870 -0.025 0.000 1.227 196 L CA 0.898 55.611 54.840 -0.210 0.000 0.900 196 L CB 0.571 42.333 42.059 -0.494 0.000 1.144 196 L HN 0.529 nan 8.230 nan 0.000 0.496 197 V N 5.101 125.026 119.914 0.018 0.000 2.715 197 V HA 0.467 4.586 4.120 -0.002 0.000 0.310 197 V C -1.005 175.124 176.094 0.059 0.000 1.054 197 V CA -0.748 61.586 62.300 0.056 0.000 0.928 197 V CB 2.034 33.902 31.823 0.075 0.000 1.007 197 V HN 0.900 nan 8.190 nan 0.000 0.437 198 D N 3.209 123.642 120.400 0.056 0.000 2.427 198 D HA 0.355 4.994 4.640 -0.002 0.000 0.226 198 D C 0.456 176.791 176.300 0.058 0.000 1.076 198 D CA -0.002 54.031 54.000 0.056 0.000 0.849 198 D CB 1.560 42.390 40.800 0.051 0.000 1.052 198 D HN 0.721 nan 8.370 nan 0.000 0.515 199 T N 0.321 114.924 114.554 0.083 0.000 3.266 199 T HA 0.427 4.776 4.350 -0.002 0.000 0.278 199 T C 1.189 175.935 174.700 0.076 0.000 1.010 199 T CA -0.041 62.110 62.100 0.086 0.000 0.909 199 T CB 0.091 69.048 68.868 0.149 0.000 1.122 199 T HN 0.495 nan 8.240 nan 0.000 0.536 200 G N 1.668 110.502 108.800 0.056 0.000 2.160 200 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.251 200 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.251 200 G C -0.123 174.800 174.900 0.038 0.000 1.008 200 G CA 0.085 45.210 45.100 0.042 0.000 0.724 200 G HN 0.676 nan 8.290 nan 0.000 0.514 201 L N 0.395 121.644 121.223 0.042 0.000 2.289 201 L HA 0.348 4.687 4.340 -0.002 0.000 0.285 201 L C -0.120 176.757 176.870 0.012 0.000 1.049 201 L CA -2.072 52.783 54.840 0.025 0.000 0.804 201 L CB 1.233 43.307 42.059 0.025 0.000 1.195 201 L HN -0.070 nan 8.230 nan 0.000 0.428 202 P HA -0.226 nan 4.420 nan 0.000 0.216 202 P C 1.194 178.488 177.300 -0.011 0.000 1.150 202 P CA 1.461 64.559 63.100 -0.003 0.000 0.837 202 P CB 0.315 32.010 31.700 -0.008 0.000 0.786 203 A N -0.226 122.585 122.820 -0.016 0.000 2.070 203 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 203 A C 2.344 179.913 177.584 -0.024 0.000 1.159 203 A CA 1.336 53.357 52.037 -0.026 0.000 0.656 203 A CB -1.089 17.892 19.000 -0.031 0.000 0.800 203 A HN 0.244 nan 8.150 nan 0.000 0.453 204 Q N -1.020 118.772 119.800 -0.012 0.000 2.049 204 Q HA -0.143 4.196 4.340 -0.002 0.000 0.198 204 Q C 2.208 178.194 176.000 -0.023 0.000 0.971 204 Q CA 1.393 57.188 55.803 -0.013 0.000 0.833 204 Q CB -0.143 28.603 28.738 0.013 0.000 0.896 204 Q HN 0.568 nan 8.270 nan 0.000 0.434 205 Q N 0.510 120.302 119.800 -0.014 0.000 2.230 205 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 205 Q C 1.756 177.737 176.000 -0.032 0.000 0.963 205 Q CA 0.933 56.724 55.803 -0.019 0.000 0.866 205 Q CB 0.003 28.739 28.738 -0.004 0.000 0.931 205 Q HN 0.250 nan 8.270 nan 0.000 0.452 206 K N 0.439 120.823 120.400 -0.027 0.000 2.057 206 K HA -0.140 4.178 4.320 -0.002 0.000 0.206 206 K C 2.050 178.630 176.600 -0.032 0.000 1.050 206 K CA 0.622 56.891 56.287 -0.029 0.000 0.935 206 K CB -0.048 32.433 32.500 -0.031 0.000 0.715 206 K HN 0.053 nan 8.250 nan 0.000 0.439 207 L N 0.997 122.197 121.223 -0.038 0.000 2.017 207 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 207 L C 2.156 178.998 176.870 -0.048 0.000 1.073 207 L CA 2.092 56.910 54.840 -0.037 0.000 0.745 207 L CB -0.882 41.149 42.059 -0.047 0.000 0.894 207 L HN 0.203 nan 8.230 nan 0.000 0.432 208 A N -0.358 122.416 122.820 -0.077 0.000 1.892 208 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 208 A C 2.456 179.954 177.584 -0.143 0.000 1.188 208 A CA 2.080 54.044 52.037 -0.123 0.000 0.631 208 A CB -0.670 18.255 19.000 -0.126 0.000 0.822 208 A HN 0.482 nan 8.150 nan 0.000 0.447 209 R N 0.165 120.604 120.500 -0.102 0.000 2.070 209 R HA -0.036 4.302 4.340 -0.002 0.000 0.233 209 R C 1.853 178.127 176.300 -0.043 0.000 1.137 209 R CA 1.950 57.997 56.100 -0.089 0.000 0.945 209 R CB -0.870 29.399 30.300 -0.050 0.000 0.845 209 R HN 0.570 nan 8.270 nan 0.000 0.430 210 I N -0.073 120.500 120.570 0.006 0.000 2.208 210 I HA -0.322 3.846 4.170 -0.002 0.000 0.245 210 I C 1.835 177.982 176.117 0.050 0.000 1.097 210 I CA 1.972 63.315 61.300 0.071 0.000 1.363 210 I CB -0.464 37.612 38.000 0.126 0.000 1.051 210 I HN 0.271 nan 8.210 nan 0.000 0.413 211 T N -0.062 114.508 114.554 0.027 0.000 2.737 211 T HA -0.183 4.165 4.350 -0.002 0.000 0.265 211 T C 1.950 176.659 174.700 0.014 0.000 1.038 211 T CA 1.320 63.457 62.100 0.062 0.000 1.144 211 T CB -0.264 68.665 68.868 0.100 0.000 0.866 211 T HN 0.184 nan 8.240 nan 0.000 0.434 212 R N 1.651 122.098 120.500 -0.087 0.000 2.094 212 R HA -0.100 4.239 4.340 -0.002 0.000 0.239 212 R C 2.249 178.509 176.300 -0.067 0.000 1.137 212 R CA 1.630 57.640 56.100 -0.150 0.000 0.943 212 R CB -0.536 29.573 30.300 -0.317 0.000 0.850 212 R HN 0.267 nan 8.270 nan 0.000 0.433 213 E N -0.007 120.163 120.200 -0.050 0.000 2.106 213 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 213 E C 1.392 177.981 176.600 -0.017 0.000 0.984 213 E CA 1.032 57.415 56.400 -0.028 0.000 0.806 213 E CB -0.174 29.516 29.700 -0.018 0.000 0.750 213 E HN 0.486 nan 8.360 nan 0.000 0.458 214 N N -0.286 118.411 118.700 -0.005 0.000 2.388 214 N HA 0.083 4.821 4.740 -0.002 0.000 0.176 214 N C 1.508 177.020 175.510 0.003 0.000 1.062 214 N CA 0.311 53.357 53.050 -0.007 0.000 0.895 214 N CB 0.791 39.277 38.487 -0.002 0.000 1.018 214 N HN 0.134 nan 8.380 nan 0.000 0.456 215 L N -1.119 120.114 121.223 0.016 0.000 2.966 215 L HA 0.331 4.669 4.340 -0.002 0.000 0.262 215 L C 1.242 178.121 176.870 0.014 0.000 1.165 215 L CA 0.159 55.007 54.840 0.013 0.000 0.978 215 L CB 0.904 42.978 42.059 0.025 0.000 1.337 215 L HN 0.139 nan 8.230 nan 0.000 0.563 216 G N -0.017 108.796 108.800 0.021 0.000 2.308 216 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.221 216 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.221 216 G C 0.131 175.079 174.900 0.080 0.000 1.032 216 G CA -0.312 44.810 45.100 0.037 0.000 0.623 216 G HN 0.242 nan 8.290 nan 0.000 0.506 217 E N -0.264 120.002 120.200 0.111 0.000 2.356 217 E HA 0.627 4.976 4.350 -0.002 0.000 0.275 217 E C -0.284 176.353 176.600 0.062 0.000 0.904 217 E CA 0.073 56.584 56.400 0.186 0.000 0.757 217 E CB 1.707 31.651 29.700 0.406 0.000 1.232 217 E HN 1.434 nan 8.360 nan 0.000 0.442 218 G N 1.711 110.252 108.800 -0.432 0.000 1.824 218 G HA2 0.364 4.323 3.960 -0.002 0.000 0.294 218 G HA3 0.364 4.323 3.960 -0.002 0.000 0.294 218 G C -1.987 172.499 174.900 -0.690 0.000 1.796 218 G CA -0.886 44.006 45.100 -0.346 0.000 0.919 218 G HN 0.272 nan 8.290 nan 0.000 0.595 219 W N 2.069 123.385 121.300 0.027 0.000 2.543 219 W HA 0.635 5.293 4.660 -0.003 0.000 0.318 219 W C 0.265 176.787 176.519 0.006 0.000 1.002 219 W CA -0.985 56.370 57.345 0.017 0.000 1.302 219 W CB 2.129 31.599 29.460 0.017 0.000 1.299 219 W HN 0.885 nan 8.180 nan 0.000 0.424 220 A N 4.320 127.220 122.820 0.135 0.000 2.354 220 A HA 0.675 4.994 4.320 -0.002 0.000 0.281 220 A C 0.118 177.771 177.584 0.114 0.000 1.174 220 A CA -0.458 51.625 52.037 0.078 0.000 0.828 220 A CB 0.293 19.306 19.000 0.023 0.000 1.099 220 A HN 0.697 nan 8.150 nan 0.000 0.516 221 R N 1.538 122.097 120.500 0.099 0.000 2.532 221 R HA 0.458 4.796 4.340 -0.002 0.000 0.295 221 R C 0.478 176.815 176.300 0.062 0.000 0.968 221 R CA -0.282 55.870 56.100 0.085 0.000 0.916 221 R CB 1.530 31.877 30.300 0.078 0.000 1.124 221 R HN 0.860 nan 8.270 nan 0.000 0.463 222 T N -0.083 114.502 114.554 0.052 0.000 2.855 222 T HA 0.040 4.389 4.350 -0.002 0.000 0.322 222 T C -1.718 173.000 174.700 0.029 0.000 1.088 222 T CA -1.213 60.908 62.100 0.036 0.000 1.104 222 T CB 0.564 69.451 68.868 0.031 0.000 0.996 222 T HN 0.278 nan 8.240 nan 0.000 0.549 223 P HA -0.091 nan 4.420 nan 0.000 0.216 223 P C 1.269 178.585 177.300 0.026 0.000 1.150 223 P CA 1.143 64.240 63.100 -0.004 0.000 0.843 223 P CB 0.029 31.698 31.700 -0.052 0.000 0.787 224 E N -0.664 119.551 120.200 0.024 0.000 2.106 224 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 224 E C 2.005 178.635 176.600 0.050 0.000 0.984 224 E CA 0.908 57.329 56.400 0.034 0.000 0.806 224 E CB -0.777 28.937 29.700 0.024 0.000 0.750 224 E HN 0.272 nan 8.360 nan 0.000 0.458 225 E N 0.245 120.472 120.200 0.045 0.000 2.106 225 E HA -0.112 4.236 4.350 -0.002 0.000 0.192 225 E C 2.162 178.798 176.600 0.061 0.000 0.984 225 E CA 0.632 57.058 56.400 0.043 0.000 0.806 225 E CB -0.109 29.612 29.700 0.035 0.000 0.750 225 E HN 0.354 nan 8.360 nan 0.000 0.458 226 I N 1.090 121.713 120.570 0.088 0.000 2.163 226 I HA -0.259 3.910 4.170 -0.002 0.000 0.240 226 I C 2.278 178.555 176.117 0.267 0.000 1.081 226 I CA 1.181 62.567 61.300 0.143 0.000 1.353 226 I CB -0.289 37.807 38.000 0.160 0.000 1.054 226 I HN 0.052 nan 8.210 nan 0.000 0.407 227 E N 0.502 120.845 120.200 0.239 0.000 2.118 227 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 227 E C 2.262 179.037 176.600 0.292 0.000 0.992 227 E CA 1.062 57.632 56.400 0.283 0.000 0.804 227 E CB -0.221 29.543 29.700 0.106 0.000 0.741 227 E HN 0.335 nan 8.360 nan 0.000 0.458 228 R N 0.700 121.294 120.500 0.156 0.000 2.127 228 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 228 R C 1.861 178.198 176.300 0.062 0.000 1.134 228 R CA 1.136 57.292 56.100 0.094 0.000 0.975 228 R CB 0.145 30.473 30.300 0.046 0.000 0.865 228 R HN 0.107 nan 8.270 nan 0.000 0.447 229 Q N -0.638 119.178 119.800 0.026 0.000 2.472 229 Q HA -0.071 4.268 4.340 -0.002 0.000 0.208 229 Q C 1.077 176.902 176.000 -0.291 0.000 0.958 229 Q CA 0.743 56.463 55.803 -0.138 0.000 0.932 229 Q CB 0.156 28.776 28.738 -0.197 0.000 1.007 229 Q HN 0.376 nan 8.270 nan 0.000 0.508 230 F N 0.060 119.967 119.950 -0.071 0.000 2.780 230 F HA 0.119 4.645 4.527 -0.002 0.000 0.299 230 F C 1.837 177.555 175.800 -0.137 0.000 1.146 230 F CA 0.465 58.397 58.000 -0.113 0.000 1.428 230 F CB -0.256 38.755 39.000 0.019 0.000 1.115 230 F HN 0.143 nan 8.300 nan 0.000 0.583 231 G N 0.823 109.648 108.800 0.042 0.000 2.614 231 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.303 231 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.303 231 G C 0.654 175.642 174.900 0.147 0.000 1.270 231 G CA 0.605 45.730 45.100 0.043 0.000 0.988 231 G HN 0.250 nan 8.290 nan 0.000 0.551 232 D N 0.644 121.164 120.400 0.200 0.000 2.363 232 D HA 0.160 4.799 4.640 -0.002 0.000 0.226 232 D C 1.054 177.563 176.300 0.349 0.000 1.020 232 D CA 0.296 54.436 54.000 0.234 0.000 0.892 232 D CB -0.150 40.772 40.800 0.203 0.000 0.900 232 D HN 0.147 nan 8.370 nan 0.000 0.531 233 F N 1.433 121.445 119.950 0.103 0.000 2.496 233 F HA 0.068 4.594 4.527 -0.002 0.000 0.344 233 F C 1.296 177.145 175.800 0.082 0.000 1.155 233 F CA -0.946 57.116 58.000 0.104 0.000 1.302 233 F CB 0.255 39.367 39.000 0.186 0.000 1.159 233 F HN -0.209 nan 8.300 nan 0.000 0.595 234 E N 3.195 123.497 120.200 0.170 0.000 2.115 234 E HA 0.297 4.646 4.350 -0.002 0.000 0.282 234 E C -0.957 175.706 176.600 0.105 0.000 0.987 234 E CA -0.537 55.921 56.400 0.098 0.000 0.797 234 E CB 0.504 30.224 29.700 0.034 0.000 1.086 234 E HN 0.509 nan 8.360 nan 0.000 0.397 235 L N 5.022 126.277 121.223 0.052 0.000 2.455 235 L HA 0.068 4.406 4.340 -0.002 0.000 0.272 235 L C 0.415 177.307 176.870 0.037 0.000 1.174 235 L CA -0.399 54.434 54.840 -0.011 0.000 0.869 235 L CB 0.652 42.639 42.059 -0.121 0.000 1.130 235 L HN 0.457 nan 8.230 nan 0.000 0.474 236 V N 0.860 120.826 119.914 0.088 0.000 2.834 236 V HA 0.267 4.386 4.120 -0.002 0.000 0.301 236 V C 0.469 176.534 176.094 -0.049 0.000 1.066 236 V CA -0.995 61.340 62.300 0.059 0.000 1.052 236 V CB 1.069 32.956 31.823 0.106 0.000 1.021 236 V HN 0.629 nan 8.190 nan 0.000 0.480 237 E N 4.975 125.101 120.200 -0.123 0.000 2.442 237 E HA 0.127 4.475 4.350 -0.002 0.000 0.262 237 E C -1.869 174.483 176.600 -0.414 0.000 1.004 237 E CA -1.222 55.058 56.400 -0.200 0.000 0.928 237 E CB 0.843 30.434 29.700 -0.182 0.000 0.937 237 E HN 0.727 nan 8.360 nan 0.000 0.446 238 P HA 0.092 nan 4.420 nan 0.000 0.256 238 P C 0.575 177.819 177.300 -0.092 0.000 1.384 238 P CA 0.517 63.490 63.100 -0.211 0.000 0.879 238 P CB 0.451 32.019 31.700 -0.220 0.000 1.403 239 G N -0.042 108.731 108.800 -0.045 0.000 2.499 239 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.232 239 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.232 239 G C -0.936 173.978 174.900 0.024 0.000 1.251 239 G CA -0.342 44.739 45.100 -0.032 0.000 0.917 239 G HN 0.068 nan 8.290 nan 0.000 0.580 240 V N 1.663 121.561 119.914 -0.027 0.000 2.348 240 V HA 0.576 4.694 4.120 -0.002 0.000 0.270 240 V C 0.846 176.943 176.094 0.005 0.000 1.037 240 V CA 0.367 62.670 62.300 0.004 0.000 0.872 240 V CB 0.258 32.071 31.823 -0.017 0.000 1.002 240 V HN 1.705 nan 8.190 nan 0.000 0.464 241 V N 2.406 122.359 119.914 0.064 0.000 3.159 241 V HA 0.631 4.750 4.120 -0.002 0.000 0.308 241 V C -0.814 175.318 176.094 0.063 0.000 1.190 241 V CA -1.363 60.944 62.300 0.012 0.000 1.037 241 V CB 1.639 33.511 31.823 0.082 0.000 1.060 241 V HN 0.527 nan 8.190 nan 0.000 0.437 242 Y N 1.842 122.201 120.300 0.099 0.000 2.903 242 Y HA 0.137 4.686 4.550 -0.003 0.000 0.338 242 Y C 2.386 178.362 175.900 0.128 0.000 1.265 242 Y CA 1.185 59.341 58.100 0.093 0.000 1.532 242 Y CB 0.393 38.892 38.460 0.065 0.000 1.293 242 Y HN 1.020 nan 8.280 nan 0.000 0.609 243 T N -0.786 113.946 114.554 0.296 0.000 2.699 243 T HA -0.302 4.046 4.350 -0.002 0.000 0.268 243 T C 1.941 176.784 174.700 0.240 0.000 1.036 243 T CA 1.332 63.576 62.100 0.240 0.000 1.147 243 T CB -0.551 68.426 68.868 0.181 0.000 0.862 243 T HN 0.696 nan 8.240 nan 0.000 0.446 244 A N 1.029 123.966 122.820 0.194 0.000 2.121 244 A HA 0.331 4.650 4.320 -0.002 0.000 0.218 244 A C 2.273 179.949 177.584 0.153 0.000 1.154 244 A CA 0.713 52.840 52.037 0.151 0.000 0.679 244 A CB -0.679 18.377 19.000 0.094 0.000 0.795 244 A HN 0.598 nan 8.150 nan 0.000 0.458 245 L N -2.776 118.558 121.223 0.186 0.000 2.592 245 L HA 0.077 4.415 4.340 -0.002 0.000 0.227 245 L C 0.671 177.616 176.870 0.124 0.000 1.127 245 L CA -0.416 54.507 54.840 0.138 0.000 0.884 245 L CB -0.039 42.111 42.059 0.152 0.000 1.065 245 L HN 0.607 nan 8.230 nan 0.000 0.457 246 W N 2.620 123.942 121.300 0.035 0.000 2.481 246 W HA 0.223 4.882 4.660 -0.002 0.000 0.320 246 W C 0.544 177.045 176.519 -0.031 0.000 1.209 246 W CA -0.552 56.789 57.345 -0.006 0.000 1.400 246 W CB 0.149 29.620 29.460 0.018 0.000 1.361 246 W HN 0.031 nan 8.180 nan 0.000 0.456 247 R N 4.391 124.571 120.500 -0.533 0.000 2.965 247 R HA -0.201 4.138 4.340 -0.002 0.000 0.245 247 R C -2.382 173.855 176.300 -0.104 0.000 0.861 247 R CA 0.046 55.876 56.100 -0.451 0.000 0.614 247 R CB -1.574 28.221 30.300 -0.842 0.000 1.229 247 R HN 0.258 nan 8.270 nan 0.000 0.503 248 P HA 0.026 nan 4.420 nan 0.000 0.271 248 P C -0.147 177.158 177.300 0.009 0.000 1.218 248 P CA -0.001 63.114 63.100 0.024 0.000 0.780 248 P CB 0.582 32.294 31.700 0.021 0.000 0.901 249 D N -0.094 120.326 120.400 0.033 0.000 2.892 249 D HA 0.229 4.868 4.640 -0.002 0.000 0.291 249 D C -0.150 176.163 176.300 0.021 0.000 1.341 249 D CA -0.396 53.618 54.000 0.024 0.000 0.844 249 D CB 0.154 40.976 40.800 0.037 0.000 1.093 249 D HN 0.512 nan 8.370 nan 0.000 0.480 250 E N 0.177 120.387 120.200 0.017 0.000 2.472 250 E HA 0.252 4.601 4.350 -0.002 0.000 0.290 250 E C -3.100 173.507 176.600 0.013 0.000 1.059 250 E CA -1.382 55.028 56.400 0.016 0.000 0.861 250 E CB 1.202 30.917 29.700 0.025 0.000 1.213 250 E HN -0.124 nan 8.360 nan 0.000 0.425 251 P HA 0.298 nan 4.420 nan 0.000 0.275 251 P C -1.302 176.003 177.300 0.009 0.000 1.227 251 P CA -0.462 62.641 63.100 0.005 0.000 0.781 251 P CB 1.192 32.893 31.700 0.002 0.000 0.906 252 V N 1.855 121.774 119.914 0.008 0.000 2.924 252 V HA 0.360 4.479 4.120 -0.002 0.000 0.300 252 V C -1.966 174.136 176.094 0.012 0.000 1.227 252 V CA -0.619 61.690 62.300 0.014 0.000 0.954 252 V CB 2.329 34.168 31.823 0.026 0.000 1.055 252 V HN 0.517 nan 8.190 nan 0.000 0.429 253 D N 7.666 128.073 120.400 0.011 0.000 2.414 253 D HA 0.537 5.176 4.640 -0.002 0.000 0.232 253 D C -1.618 174.692 176.300 0.018 0.000 1.070 253 D CA -2.027 51.979 54.000 0.010 0.000 0.839 253 D CB 2.665 43.468 40.800 0.004 0.000 1.079 253 D HN 0.387 nan 8.370 nan 0.000 0.521 254 P HA -0.046 nan 4.420 nan 0.000 0.225 254 P C 0.216 177.542 177.300 0.043 0.000 1.148 254 P CA 0.688 63.820 63.100 0.053 0.000 0.779 254 P CB 0.628 32.366 31.700 0.063 0.000 0.780 255 D N -1.032 119.383 120.400 0.024 0.000 2.349 255 D HA 0.009 4.647 4.640 -0.002 0.000 0.214 255 D C 0.563 176.863 176.300 0.001 0.000 1.063 255 D CA 0.394 54.404 54.000 0.017 0.000 0.847 255 D CB -0.172 40.637 40.800 0.014 0.000 0.933 255 D HN 0.128 nan 8.370 nan 0.000 0.513 256 N N 0.664 119.361 118.700 -0.006 0.000 2.599 256 N HA 0.154 4.893 4.740 -0.002 0.000 0.309 256 N C -0.956 174.537 175.510 -0.028 0.000 1.743 256 N CA -0.079 52.962 53.050 -0.015 0.000 0.918 256 N CB 0.160 38.642 38.487 -0.009 0.000 1.339 256 N HN -0.039 nan 8.380 nan 0.000 0.493 257 L N 0.665 121.859 121.223 -0.050 0.000 2.334 257 L HA 0.450 4.789 4.340 -0.002 0.000 0.277 257 L C 0.903 177.720 176.870 -0.089 0.000 1.075 257 L CA -0.763 54.028 54.840 -0.082 0.000 0.804 257 L CB 1.339 43.306 42.059 -0.153 0.000 1.174 257 L HN 0.255 nan 8.230 nan 0.000 0.438 258 S N 1.714 117.365 115.700 -0.081 0.000 2.614 258 S HA 0.275 4.743 4.470 -0.002 0.000 0.265 258 S C -1.930 172.610 174.600 -0.100 0.000 1.303 258 S CA -1.106 57.051 58.200 -0.073 0.000 1.000 258 S CB 1.007 64.175 63.200 -0.052 0.000 0.935 258 S HN 0.407 nan 8.310 nan 0.000 0.551 259 P HA -0.045 nan 4.420 nan 0.000 0.216 259 P C 1.683 178.932 177.300 -0.085 0.000 1.154 259 P CA 1.790 64.841 63.100 -0.083 0.000 0.865 259 P CB -0.497 31.169 31.700 -0.056 0.000 0.789 260 G N -0.301 108.460 108.800 -0.065 0.000 2.448 260 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 260 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 260 G C 1.264 176.132 174.900 -0.054 0.000 1.127 260 G CA 0.429 45.500 45.100 -0.048 0.000 0.766 260 G HN 0.325 nan 8.290 nan 0.000 0.552 261 E N -0.262 119.886 120.200 -0.087 0.000 2.502 261 E HA 0.033 4.381 4.350 -0.002 0.000 0.194 261 E C 1.568 178.017 176.600 -0.252 0.000 1.062 261 E CA 0.158 56.495 56.400 -0.105 0.000 0.867 261 E CB 0.176 29.819 29.700 -0.095 0.000 0.888 261 E HN 0.502 nan 8.360 nan 0.000 0.510 262 Q N -0.182 119.437 119.800 -0.301 0.000 2.155 262 Q HA 0.210 4.548 4.340 -0.002 0.000 0.220 262 Q C 1.366 177.332 176.000 -0.057 0.000 0.819 262 Q CA -0.162 55.333 55.803 -0.513 0.000 1.032 262 Q CB 0.730 29.134 28.738 -0.558 0.000 1.151 262 Q HN 0.236 nan 8.270 nan 0.000 0.487 263 L N -0.764 120.461 121.223 0.004 0.000 2.307 263 L HA 0.211 4.549 4.340 -0.002 0.000 0.211 263 L C 1.064 177.981 176.870 0.077 0.000 1.099 263 L CA 0.473 55.334 54.840 0.035 0.000 0.816 263 L CB 0.381 42.436 42.059 -0.007 0.000 0.952 263 L HN 0.164 nan 8.230 nan 0.000 0.455 267 G N -0.055 108.833 108.800 0.147 0.000 2.733 267 G HA2 0.651 4.609 3.960 -0.002 0.000 0.297 267 G HA3 0.651 4.609 3.960 -0.002 0.000 0.297 267 G C -1.499 173.492 174.900 0.152 0.000 1.422 267 G CA -0.455 44.665 45.100 0.032 0.000 0.942 267 G HN 0.849 nan 8.290 nan 0.000 0.510 268 I N 0.970 121.573 120.570 0.054 0.000 2.499 268 I HA 0.610 4.779 4.170 -0.002 0.000 0.288 268 I C 0.376 176.648 176.117 0.258 0.000 1.048 268 I CA -0.800 60.647 61.300 0.245 0.000 1.062 268 I CB 2.454 40.507 38.000 0.087 0.000 1.238 268 I HN 0.655 nan 8.210 nan 0.000 0.426 269 G N 4.739 113.834 108.800 0.492 0.000 2.482 269 G HA2 0.641 4.600 3.960 -0.002 0.000 0.317 269 G HA3 0.641 4.600 3.960 -0.002 0.000 0.317 269 G C -1.375 173.833 174.900 0.513 0.000 1.241 269 G CA -0.667 44.715 45.100 0.470 0.000 0.967 269 G HN 0.573 nan 8.290 nan 0.000 0.482 270 R N 1.042 121.640 120.500 0.164 0.000 2.460 270 R HA 0.409 4.748 4.340 -0.002 0.000 0.303 270 R C -0.258 175.687 176.300 -0.593 0.000 0.968 270 R CA -0.746 55.133 56.100 -0.370 0.000 0.889 270 R CB 1.197 31.241 30.300 -0.426 0.000 1.123 270 R HN 0.460 nan 8.270 nan 0.000 0.455 271 K N 3.684 123.446 120.400 -1.063 0.000 2.339 271 K HA 0.105 4.423 4.320 -0.002 0.000 0.286 271 K C -0.631 175.644 176.600 -0.542 0.000 1.050 271 K CA -0.076 55.494 56.287 -1.196 0.000 0.956 271 K CB 0.710 32.502 32.500 -1.180 0.000 0.990 271 K HN 0.427 nan 8.250 nan 0.000 0.475 272 K N 2.273 122.465 120.400 -0.346 0.000 2.118 272 K HA 0.255 4.574 4.320 -0.002 0.000 0.264 272 K C 0.086 176.599 176.600 -0.146 0.000 1.000 272 K CA -0.669 55.503 56.287 -0.192 0.000 0.929 272 K CB 1.394 33.829 32.500 -0.109 0.000 1.021 272 K HN 0.698 nan 8.250 nan 0.000 0.463 273 A N 0.000 122.756 122.820 -0.106 0.000 2.254 273 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 273 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 273 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486