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 3bzw_1_A DATA FIRST_RESID 38 DATA SEQUENCE CIQHPWQGKK VGYIGDSITD PNCYGDNIKK YWDFLKEWLG ITPFVYGISG DATA SEQUENCE RQWDDVPRQA EKLKKEHGGE VDAILVFXGT NDYNSSVPIG EWFTEQEEQV DATA SEQUENCE LSAHGEXKKX VTRKKRTPVX TQDTYRGRIN IGITQLKKLF PDKQIVLLTP DATA SEQUENCE LHRSLANFGD KNVQPDESYQ NGCGEYIDAY VQAIKEAGNI WGIPVIDFNA DATA SEQUENCE VTGXNPXVEE QLIYFYDAGY DRLHPDTKGQ ERXARTLXYQ LLALPVAF 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 38 C HA 0.000 nan 4.460 nan 0.000 0.325 38 C C 0.000 175.006 174.990 0.026 0.000 1.270 38 C CA 0.000 59.032 59.018 0.024 0.000 1.963 38 C CB 0.000 27.754 27.740 0.024 0.000 2.134 39 I N 3.452 124.040 120.570 0.029 0.000 2.428 39 I HA 0.574 4.744 4.170 -0.000 0.000 0.289 39 I C -0.034 176.107 176.117 0.040 0.000 1.019 39 I CA -0.005 61.312 61.300 0.029 0.000 1.351 39 I CB 1.080 39.093 38.000 0.022 0.000 1.412 39 I HN 0.624 nan 8.210 nan 0.000 0.513 40 Q N 3.585 123.412 119.800 0.044 0.000 2.245 40 Q HA 0.287 4.627 4.340 -0.000 0.000 0.256 40 Q C -0.790 175.269 176.000 0.098 0.000 0.942 40 Q CA -0.796 55.050 55.803 0.072 0.000 0.896 40 Q CB 1.799 30.575 28.738 0.063 0.000 1.272 40 Q HN 0.675 nan 8.270 nan 0.000 0.442 41 H N 4.140 123.242 119.070 0.053 0.000 3.107 41 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 41 H C -1.306 174.087 175.328 0.108 0.000 0.981 41 H CA -1.085 55.011 56.048 0.081 0.000 1.443 41 H CB 0.920 30.721 29.762 0.065 0.000 1.479 41 H HN 0.421 nan 8.280 nan 0.000 0.564 42 P HA -0.177 nan 4.420 nan 0.000 0.223 42 P C 0.215 177.609 177.300 0.156 0.000 1.144 42 P CA 1.133 64.324 63.100 0.151 0.000 0.783 42 P CB 0.132 31.869 31.700 0.062 0.000 0.771 43 W N -0.464 121.047 121.300 0.351 0.000 3.220 43 W HA 0.270 4.930 4.660 -0.000 0.000 0.328 43 W C 0.937 177.460 176.519 0.007 0.000 1.205 43 W CA -0.278 57.142 57.345 0.125 0.000 1.773 43 W CB -0.834 28.692 29.460 0.110 0.000 1.086 43 W HN -0.075 nan 8.180 nan 0.000 0.622 44 Q N 1.018 120.941 119.800 0.205 0.000 2.269 44 Q HA 0.292 4.632 4.340 -0.000 0.000 0.300 44 Q C 1.463 177.490 176.000 0.045 0.000 1.070 44 Q CA 1.818 57.673 55.803 0.086 0.000 0.957 44 Q CB 0.438 29.235 28.738 0.099 0.000 1.131 44 Q HN 0.402 nan 8.270 nan 0.000 0.377 45 G N 2.947 111.764 108.800 0.028 0.000 2.175 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 45 G C -0.142 174.745 174.900 -0.023 0.000 0.979 45 G CA 0.471 45.573 45.100 0.002 0.000 0.663 45 G HN 0.549 nan 8.290 nan 0.000 0.533 46 K N 0.282 120.668 120.400 -0.024 0.000 2.102 46 K HA 0.485 4.805 4.320 -0.000 0.000 0.244 46 K C 0.565 177.108 176.600 -0.095 0.000 1.021 46 K CA -0.247 55.995 56.287 -0.076 0.000 0.913 46 K CB 0.651 33.067 32.500 -0.140 0.000 1.062 46 K HN 0.309 nan 8.250 nan 0.000 0.485 47 K N 1.115 121.434 120.400 -0.135 0.000 2.265 47 K HA 0.392 4.711 4.320 -0.000 0.000 0.267 47 K C -0.703 175.764 176.600 -0.221 0.000 0.994 47 K CA -0.685 55.453 56.287 -0.247 0.000 0.860 47 K CB 1.502 33.902 32.500 -0.168 0.000 1.099 47 K HN 0.150 nan 8.250 nan 0.000 0.448 48 V N 1.513 121.251 119.914 -0.293 0.000 2.604 48 V HA 0.443 4.562 4.120 -0.000 0.000 0.305 48 V C 0.345 176.236 176.094 -0.337 0.000 1.043 48 V CA -0.991 61.138 62.300 -0.285 0.000 0.888 48 V CB 1.960 33.598 31.823 -0.309 0.000 0.995 48 V HN 0.921 nan 8.190 nan 0.000 0.429 49 G N 2.565 111.226 108.800 -0.232 0.000 2.332 49 G HA2 0.550 4.510 3.960 -0.000 0.000 0.310 49 G HA3 0.550 4.510 3.960 -0.000 0.000 0.310 49 G C -1.358 173.418 174.900 -0.208 0.000 1.123 49 G CA -0.174 44.905 45.100 -0.035 0.000 0.873 49 G HN 0.552 nan 8.290 nan 0.000 0.460 50 Y N 2.218 122.561 120.300 0.071 0.000 2.356 50 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 50 Y C 0.508 176.476 175.900 0.114 0.000 0.958 50 Y CA -0.647 57.499 58.100 0.078 0.000 1.196 50 Y CB 1.418 39.859 38.460 -0.032 0.000 1.137 50 Y HN 0.286 nan 8.280 nan 0.000 0.485 51 I N 3.118 123.822 120.570 0.223 0.000 2.392 51 I HA 0.776 4.946 4.170 -0.000 0.000 0.295 51 I C 0.639 176.836 176.117 0.133 0.000 0.985 51 I CA -0.034 61.349 61.300 0.138 0.000 1.221 51 I CB 1.558 39.564 38.000 0.009 0.000 1.366 51 I HN 0.829 nan 8.210 nan 0.000 0.467 52 G N 4.714 113.563 108.800 0.082 0.000 2.452 52 G HA2 0.188 4.148 3.960 -0.000 0.000 0.224 52 G HA3 0.188 4.148 3.960 -0.000 0.000 0.224 52 G C -1.845 173.066 174.900 0.018 0.000 1.208 52 G CA -0.215 44.913 45.100 0.047 0.000 0.946 52 G HN 0.573 nan 8.290 nan 0.000 0.481 53 D N -1.346 119.058 120.400 0.007 0.000 2.636 53 D HA 0.589 5.229 4.640 -0.000 0.000 0.236 53 D C 1.652 177.972 176.300 0.032 0.000 1.176 53 D CA 0.662 54.667 54.000 0.008 0.000 1.081 53 D CB 0.266 41.064 40.800 -0.002 0.000 1.213 53 D HN 0.491 nan 8.370 nan 0.000 0.633 54 S N -1.302 114.415 115.700 0.028 0.000 2.400 54 S HA -0.077 4.393 4.470 -0.000 0.000 0.232 54 S C 1.840 176.474 174.600 0.057 0.000 1.025 54 S CA 0.715 58.911 58.200 -0.008 0.000 0.993 54 S CB -0.756 62.393 63.200 -0.085 0.000 0.808 54 S HN 0.429 nan 8.310 nan 0.000 0.478 55 I N 0.758 121.407 120.570 0.133 0.000 2.756 55 I HA -0.080 4.090 4.170 -0.000 0.000 0.262 55 I C 1.873 178.187 176.117 0.328 0.000 1.225 55 I CA 1.035 62.461 61.300 0.210 0.000 1.472 55 I CB -0.281 37.792 38.000 0.122 0.000 1.094 55 I HN 0.337 nan 8.210 nan 0.000 0.454 56 T N -1.634 113.104 114.554 0.307 0.000 3.000 56 T HA 0.021 4.371 4.350 -0.000 0.000 0.248 56 T C 0.595 175.508 174.700 0.355 0.000 1.034 56 T CA -0.199 62.172 62.100 0.451 0.000 1.060 56 T CB 0.030 69.167 68.868 0.448 0.000 0.983 56 T HN 0.148 nan 8.240 nan 0.000 0.482 57 D N 2.413 122.917 120.400 0.172 0.000 2.531 57 D HA 0.020 4.660 4.640 -0.000 0.000 0.239 57 D C -1.809 174.573 176.300 0.137 0.000 1.144 57 D CA -1.646 52.406 54.000 0.087 0.000 0.869 57 D CB 1.535 42.331 40.800 -0.006 0.000 1.160 57 D HN 0.057 nan 8.370 nan 0.000 0.484 58 P HA -0.062 nan 4.420 nan 0.000 0.220 58 P C 0.416 177.748 177.300 0.053 0.000 1.148 58 P CA 1.052 64.294 63.100 0.237 0.000 0.803 58 P CB 0.157 31.969 31.700 0.186 0.000 0.782 59 N N -1.790 116.902 118.700 -0.014 0.000 2.515 59 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 59 N C 0.102 175.526 175.510 -0.143 0.000 1.109 59 N CA -0.283 52.723 53.050 -0.074 0.000 0.903 59 N CB -0.281 38.151 38.487 -0.092 0.000 0.969 59 N HN 0.106 nan 8.380 nan 0.000 0.450 60 C N 1.966 121.175 119.300 -0.151 0.000 2.677 60 C HA -0.083 4.377 4.460 -0.000 0.000 0.398 60 C C 0.243 175.112 174.990 -0.202 0.000 1.378 60 C CA 0.119 58.970 59.018 -0.277 0.000 1.543 60 C CB -2.501 25.114 27.740 -0.209 0.000 2.356 60 C HN 0.627 nan 8.230 nan 0.000 0.609 61 Y N 3.527 123.649 120.300 -0.298 0.000 4.177 61 Y HA -0.238 4.312 4.550 -0.000 0.000 0.227 61 Y C 1.558 177.359 175.900 -0.165 0.000 1.154 61 Y CA 2.099 60.018 58.100 -0.301 0.000 1.887 61 Y CB -1.679 36.419 38.460 -0.603 0.000 1.594 61 Y HN 1.451 nan 8.280 nan 0.000 0.668 62 G N 0.328 109.100 108.800 -0.046 0.000 2.634 62 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.309 62 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.309 62 G C 0.622 175.518 174.900 -0.008 0.000 1.265 62 G CA 0.659 45.745 45.100 -0.023 0.000 0.998 62 G HN 0.383 nan 8.290 nan 0.000 0.551 63 D N 1.429 121.830 120.400 0.002 0.000 2.336 63 D HA 0.046 4.686 4.640 -0.000 0.000 0.229 63 D C 1.957 178.268 176.300 0.017 0.000 1.061 63 D CA 0.479 54.474 54.000 -0.009 0.000 0.875 63 D CB -0.314 40.479 40.800 -0.012 0.000 0.904 63 D HN 0.463 nan 8.370 nan 0.000 0.525 64 N N -0.128 118.611 118.700 0.065 0.000 2.459 64 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 64 N C 0.211 175.804 175.510 0.138 0.000 1.046 64 N CA 0.590 53.719 53.050 0.132 0.000 0.904 64 N CB 0.588 39.219 38.487 0.240 0.000 0.964 64 N HN 0.167 nan 8.380 nan 0.000 0.444 65 I N 0.309 120.917 120.570 0.063 0.000 2.466 65 I HA 0.184 4.353 4.170 -0.000 0.000 0.289 65 I C -0.526 175.543 176.117 -0.080 0.000 1.026 65 I CA -0.870 60.454 61.300 0.040 0.000 1.078 65 I CB 2.193 40.224 38.000 0.051 0.000 1.249 65 I HN -0.144 nan 8.210 nan 0.000 0.429 66 K N 5.878 126.212 120.400 -0.109 0.000 2.234 66 K HA 0.389 4.709 4.320 -0.000 0.000 0.277 66 K C -0.613 175.777 176.600 -0.350 0.000 1.038 66 K CA -0.626 55.458 56.287 -0.337 0.000 0.888 66 K CB 0.820 33.051 32.500 -0.449 0.000 1.091 66 K HN 0.328 nan 8.250 nan 0.000 0.467 67 K N 2.755 122.735 120.400 -0.699 0.000 2.168 67 K HA 0.051 4.370 4.320 -0.000 0.000 0.258 67 K C 0.724 176.852 176.600 -0.787 0.000 1.010 67 K CA -0.083 55.712 56.287 -0.820 0.000 0.929 67 K CB 0.141 31.784 32.500 -1.429 0.000 0.998 67 K HN 0.537 nan 8.250 nan 0.000 0.479 68 Y N 0.478 120.541 120.300 -0.395 0.000 2.193 68 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 68 Y C 1.425 177.160 175.900 -0.275 0.000 1.166 68 Y CA 1.206 59.220 58.100 -0.143 0.000 1.181 68 Y CB -0.682 37.798 38.460 0.033 0.000 0.976 68 Y HN 0.726 nan 8.280 nan 0.000 0.520 69 W N 0.651 121.413 121.300 -0.897 0.000 2.465 69 W HA -0.034 4.625 4.660 -0.000 0.000 0.268 69 W C 1.119 177.317 176.519 -0.535 0.000 1.242 69 W CA 0.745 57.565 57.345 -0.874 0.000 1.248 69 W CB -0.731 27.700 29.460 -1.715 0.000 1.118 69 W HN 0.211 nan 8.180 nan 0.000 0.587 70 D N 1.016 120.980 120.400 -0.726 0.000 2.162 70 D HA -0.104 4.535 4.640 -0.000 0.000 0.203 70 D C 1.754 177.676 176.300 -0.631 0.000 0.967 70 D CA 0.988 54.626 54.000 -0.604 0.000 0.840 70 D CB -0.376 39.848 40.800 -0.959 0.000 0.972 70 D HN 0.010 nan 8.370 nan 0.000 0.482 71 F N 0.725 120.273 119.950 -0.669 0.000 2.206 71 F HA 0.013 4.539 4.527 -0.000 0.000 0.298 71 F C 2.448 177.615 175.800 -1.055 0.000 1.090 71 F CA 0.544 57.881 58.000 -1.104 0.000 1.323 71 F CB -0.394 37.763 39.000 -1.404 0.000 1.028 71 F HN -0.070 nan 8.300 nan 0.000 0.492 72 L N -0.179 120.851 121.223 -0.320 0.000 2.141 72 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 72 L C 2.490 179.338 176.870 -0.036 0.000 1.094 72 L CA 1.217 56.028 54.840 -0.048 0.000 0.763 72 L CB -0.576 41.552 42.059 0.115 0.000 0.908 72 L HN 0.104 nan 8.230 nan 0.000 0.437 73 K N 0.547 120.890 120.400 -0.095 0.000 2.057 73 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 73 K C 2.071 178.628 176.600 -0.072 0.000 1.049 73 K CA 1.752 58.001 56.287 -0.063 0.000 0.931 73 K CB 0.014 32.469 32.500 -0.075 0.000 0.714 73 K HN 0.296 nan 8.250 nan 0.000 0.440 74 E N -0.535 119.566 120.200 -0.165 0.000 2.047 74 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 74 E C 1.649 178.308 176.600 0.099 0.000 0.987 74 E CA 1.151 57.489 56.400 -0.103 0.000 0.799 74 E CB -0.053 29.499 29.700 -0.246 0.000 0.752 74 E HN 0.418 nan 8.360 nan 0.000 0.449 75 W N 0.108 121.429 121.300 0.034 0.000 2.453 75 W HA 0.094 4.754 4.660 -0.000 0.000 0.289 75 W C 1.846 178.349 176.519 -0.028 0.000 1.215 75 W CA 0.327 57.680 57.345 0.012 0.000 1.297 75 W CB -0.338 29.130 29.460 0.013 0.000 1.113 75 W HN 0.131 nan 8.180 nan 0.000 0.551 76 L N -0.460 120.871 121.223 0.181 0.000 2.858 76 L HA 0.369 4.709 4.340 -0.000 0.000 0.251 76 L C 1.423 178.320 176.870 0.045 0.000 1.149 76 L CA 0.443 55.318 54.840 0.060 0.000 0.955 76 L CB -0.332 41.702 42.059 -0.041 0.000 1.289 76 L HN 0.081 nan 8.230 nan 0.000 0.542 77 G N 1.765 110.592 108.800 0.044 0.000 2.249 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 77 G C 0.117 175.019 174.900 0.003 0.000 1.036 77 G CA 0.006 45.117 45.100 0.017 0.000 0.824 77 G HN 0.329 nan 8.290 nan 0.000 0.504 78 I N 1.436 122.015 120.570 0.015 0.000 2.352 78 I HA 0.183 4.352 4.170 -0.000 0.000 0.290 78 I C 0.838 176.927 176.117 -0.047 0.000 1.036 78 I CA -0.268 61.041 61.300 0.015 0.000 1.336 78 I CB 1.083 39.150 38.000 0.112 0.000 1.407 78 I HN 0.014 nan 8.210 nan 0.000 0.497 79 T N 8.826 123.287 114.554 -0.155 0.000 2.779 79 T HA 0.204 4.554 4.350 -0.000 0.000 0.296 79 T C -2.277 172.142 174.700 -0.467 0.000 0.938 79 T CA -0.825 61.089 62.100 -0.309 0.000 1.119 79 T CB 0.443 69.067 68.868 -0.408 0.000 0.891 79 T HN 0.412 nan 8.240 nan 0.000 0.526 80 P HA 0.440 nan 4.420 nan 0.000 0.300 80 P C -1.258 175.779 177.300 -0.439 0.000 1.326 80 P CA -0.762 62.180 63.100 -0.263 0.000 0.844 80 P CB 0.800 32.363 31.700 -0.229 0.000 0.992 81 F N 2.425 122.299 119.950 -0.127 0.000 2.311 81 F HA 0.234 4.760 4.527 -0.000 0.000 0.371 81 F C 0.302 175.960 175.800 -0.237 0.000 1.083 81 F CA -1.207 56.657 58.000 -0.226 0.000 1.113 81 F CB 1.061 40.015 39.000 -0.077 0.000 1.349 81 F HN -0.019 nan 8.300 nan 0.000 0.470 82 V N 4.267 123.923 119.914 -0.430 0.000 2.407 82 V HA 0.142 4.262 4.120 -0.000 0.000 0.278 82 V C -0.170 175.511 176.094 -0.688 0.000 1.037 82 V CA -0.238 61.738 62.300 -0.540 0.000 0.900 82 V CB 0.995 32.239 31.823 -0.965 0.000 0.983 82 V HN 0.654 nan 8.190 nan 0.000 0.459 83 Y N 2.198 122.466 120.300 -0.054 0.000 2.527 83 Y HA 0.391 4.941 4.550 -0.000 0.000 0.247 83 Y C 1.740 177.627 175.900 -0.022 0.000 1.138 83 Y CA -0.177 57.907 58.100 -0.027 0.000 1.228 83 Y CB 0.398 38.857 38.460 -0.001 0.000 1.252 83 Y HN 0.706 nan 8.280 nan 0.000 0.531 84 G N 1.582 110.426 108.800 0.072 0.000 2.353 84 G HA2 0.369 4.329 3.960 -0.000 0.000 0.239 84 G HA3 0.369 4.329 3.960 -0.000 0.000 0.239 84 G C -0.492 174.424 174.900 0.027 0.000 1.295 84 G CA 0.150 45.292 45.100 0.071 0.000 0.884 84 G HN 0.194 nan 8.290 nan 0.000 0.537 85 I N 0.645 121.226 120.570 0.019 0.000 2.582 85 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 85 I C 0.313 176.418 176.117 -0.020 0.000 1.066 85 I CA -0.750 60.545 61.300 -0.008 0.000 1.053 85 I CB 2.314 40.311 38.000 -0.006 0.000 1.241 85 I HN 0.368 nan 8.210 nan 0.000 0.421 86 S N 3.388 119.056 115.700 -0.053 0.000 2.593 86 S HA 0.173 4.643 4.470 -0.000 0.000 0.300 86 S C 1.124 175.696 174.600 -0.046 0.000 1.267 86 S CA 0.991 59.147 58.200 -0.075 0.000 1.065 86 S CB 0.416 63.524 63.200 -0.154 0.000 0.807 86 S HN 1.165 nan 8.310 nan 0.000 0.499 87 G N 2.641 111.431 108.800 -0.016 0.000 2.184 87 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 87 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 87 G C 0.166 175.075 174.900 0.014 0.000 0.975 87 G CA -0.187 44.914 45.100 0.001 0.000 0.642 87 G HN 0.573 nan 8.290 nan 0.000 0.536 88 R N 0.595 121.102 120.500 0.012 0.000 2.641 88 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 88 R C 0.793 177.117 176.300 0.039 0.000 1.074 88 R CA 0.235 56.346 56.100 0.018 0.000 1.133 88 R CB 0.307 30.609 30.300 0.004 0.000 1.029 88 R HN 0.655 nan 8.270 nan 0.000 0.488 89 Q N -0.428 119.411 119.800 0.064 0.000 2.486 89 Q HA 0.198 4.538 4.340 -0.000 0.000 0.274 89 Q C 0.508 176.595 176.000 0.145 0.000 1.076 89 Q CA -0.692 55.196 55.803 0.142 0.000 0.872 89 Q CB 0.835 29.678 28.738 0.175 0.000 1.383 89 Q HN 0.523 nan 8.270 nan 0.000 0.478 90 W N 1.641 123.032 121.300 0.152 0.000 2.424 90 W HA -0.148 4.512 4.660 -0.000 0.000 0.264 90 W C 1.309 177.857 176.519 0.049 0.000 1.229 90 W CA 1.614 59.017 57.345 0.097 0.000 1.208 90 W CB 0.219 29.712 29.460 0.055 0.000 1.127 90 W HN 0.740 nan 8.180 nan 0.000 0.588 91 D N -1.280 119.264 120.400 0.240 0.000 2.347 91 D HA -0.162 4.478 4.640 -0.000 0.000 0.215 91 D C 1.058 177.405 176.300 0.077 0.000 0.976 91 D CA 1.032 55.123 54.000 0.150 0.000 0.884 91 D CB -0.526 40.347 40.800 0.122 0.000 0.915 91 D HN 0.167 nan 8.370 nan 0.000 0.526 92 D N -0.458 119.966 120.400 0.040 0.000 2.349 92 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 92 D C 1.808 178.081 176.300 -0.047 0.000 1.063 92 D CA -0.006 53.993 54.000 -0.001 0.000 0.847 92 D CB 0.435 41.234 40.800 -0.003 0.000 0.933 92 D HN -0.067 nan 8.370 nan 0.000 0.513 93 V N 1.414 121.274 119.914 -0.089 0.000 2.295 93 V HA -0.137 3.982 4.120 -0.000 0.000 0.246 93 V C -0.571 175.481 176.094 -0.070 0.000 1.049 93 V CA 1.718 63.924 62.300 -0.158 0.000 1.024 93 V CB -1.130 30.510 31.823 -0.305 0.000 0.648 93 V HN 0.240 nan 8.190 nan 0.000 0.447 94 P HA -0.165 nan 4.420 nan 0.000 0.215 94 P C 1.803 179.083 177.300 -0.033 0.000 1.153 94 P CA 1.404 64.493 63.100 -0.018 0.000 0.853 94 P CB -0.118 31.580 31.700 -0.004 0.000 0.788 95 R N 0.063 120.544 120.500 -0.031 0.000 2.081 95 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 95 R C 2.199 178.460 176.300 -0.065 0.000 1.131 95 R CA 1.656 57.733 56.100 -0.038 0.000 0.960 95 R CB -0.454 29.835 30.300 -0.019 0.000 0.856 95 R HN 0.237 nan 8.270 nan 0.000 0.436 96 Q N -0.533 119.228 119.800 -0.064 0.000 2.119 96 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 96 Q C 2.097 177.966 176.000 -0.218 0.000 0.972 96 Q CA 1.422 57.162 55.803 -0.106 0.000 0.847 96 Q CB -0.013 28.712 28.738 -0.021 0.000 0.903 96 Q HN 0.431 nan 8.270 nan 0.000 0.433 97 A N 1.187 123.949 122.820 -0.097 0.000 1.898 97 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 97 A C 1.786 179.372 177.584 0.003 0.000 1.181 97 A CA 1.419 53.466 52.037 0.015 0.000 0.620 97 A CB -0.338 18.728 19.000 0.110 0.000 0.819 97 A HN 0.308 nan 8.150 nan 0.000 0.442 98 E N -0.542 119.615 120.200 -0.072 0.000 2.077 98 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 98 E C 2.083 178.599 176.600 -0.141 0.000 0.989 98 E CA 1.359 57.699 56.400 -0.100 0.000 0.800 98 E CB -0.089 29.560 29.700 -0.085 0.000 0.746 98 E HN 0.624 nan 8.360 nan 0.000 0.452 99 K N 0.593 120.867 120.400 -0.210 0.000 2.097 99 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 99 K C 2.183 178.539 176.600 -0.407 0.000 1.050 99 K CA 0.600 56.734 56.287 -0.256 0.000 0.938 99 K CB -0.025 32.347 32.500 -0.213 0.000 0.718 99 K HN 0.027 nan 8.250 nan 0.000 0.442 100 L N 1.663 122.494 121.223 -0.653 0.000 2.017 100 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 100 L C 2.121 178.969 176.870 -0.036 0.000 1.073 100 L CA 1.905 56.454 54.840 -0.484 0.000 0.745 100 L CB -0.563 41.269 42.059 -0.377 0.000 0.894 100 L HN 0.003 nan 8.230 nan 0.000 0.432 101 K N 0.263 120.724 120.400 0.101 0.000 2.026 101 K HA -0.238 4.081 4.320 -0.000 0.000 0.208 101 K C 2.283 178.850 176.600 -0.056 0.000 1.048 101 K CA 2.033 58.365 56.287 0.076 0.000 0.929 101 K CB -0.397 32.000 32.500 -0.171 0.000 0.713 101 K HN 0.394 nan 8.250 nan 0.000 0.439 102 K N 0.478 120.814 120.400 -0.107 0.000 2.009 102 K HA -0.188 4.131 4.320 -0.000 0.000 0.210 102 K C 1.670 178.169 176.600 -0.168 0.000 1.049 102 K CA 2.045 58.259 56.287 -0.122 0.000 0.929 102 K CB -0.083 32.350 32.500 -0.112 0.000 0.714 102 K HN 0.299 nan 8.250 nan 0.000 0.440 103 E N -1.297 118.762 120.200 -0.236 0.000 2.230 103 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 103 E C 0.690 176.800 176.600 -0.817 0.000 0.987 103 E CA 0.628 56.745 56.400 -0.473 0.000 0.841 103 E CB 0.255 29.675 29.700 -0.466 0.000 0.783 103 E HN 0.455 nan 8.360 nan 0.000 0.481 104 H N -1.354 117.583 119.070 -0.221 0.000 2.865 104 H HA 0.190 4.746 4.556 -0.000 0.000 0.247 104 H C 1.470 176.725 175.328 -0.123 0.000 1.181 104 H CA 0.363 56.205 56.048 -0.345 0.000 0.975 104 H CB 0.651 29.828 29.762 -0.976 0.000 1.899 104 H HN 0.166 nan 8.280 nan 0.000 0.651 105 G N 0.891 109.716 108.800 0.042 0.000 2.513 105 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 105 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 105 G C 1.741 176.717 174.900 0.126 0.000 1.160 105 G CA 1.095 46.275 45.100 0.134 0.000 0.767 105 G HN 0.462 nan 8.290 nan 0.000 0.571 106 G N -0.431 108.410 108.800 0.067 0.000 2.920 106 G HA2 0.244 4.203 3.960 -0.000 0.000 0.208 106 G HA3 0.244 4.203 3.960 -0.000 0.000 0.208 106 G C 1.416 176.372 174.900 0.093 0.000 1.159 106 G CA 0.723 45.864 45.100 0.069 0.000 0.784 106 G HN 0.554 nan 8.290 nan 0.000 0.535 107 E N -0.701 119.575 120.200 0.126 0.000 2.290 107 E HA 0.135 4.485 4.350 -0.000 0.000 0.199 107 E C 0.673 177.417 176.600 0.241 0.000 0.912 107 E CA -0.364 56.147 56.400 0.186 0.000 0.924 107 E CB 0.578 30.432 29.700 0.256 0.000 0.901 107 E HN 0.130 nan 8.360 nan 0.000 0.487 108 V N 2.595 122.669 119.914 0.265 0.000 2.673 108 V HA -0.088 4.031 4.120 -0.000 0.000 0.303 108 V C 0.197 176.327 176.094 0.060 0.000 1.046 108 V CA 0.852 63.285 62.300 0.222 0.000 1.126 108 V CB 0.890 32.796 31.823 0.138 0.000 0.934 108 V HN 0.189 nan 8.190 nan 0.000 0.487 109 D N 4.285 124.665 120.400 -0.034 0.000 2.463 109 D HA 0.355 4.995 4.640 -0.000 0.000 0.237 109 D C 0.329 176.504 176.300 -0.208 0.000 1.013 109 D CA 1.102 55.027 54.000 -0.124 0.000 0.910 109 D CB 1.032 41.719 40.800 -0.188 0.000 1.080 109 D HN 0.696 nan 8.370 nan 0.000 0.498 110 A N 0.186 122.867 122.820 -0.232 0.000 2.593 110 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 110 A C -1.536 175.942 177.584 -0.178 0.000 1.126 110 A CA -0.542 51.352 52.037 -0.240 0.000 0.695 110 A CB 1.565 20.278 19.000 -0.477 0.000 1.290 110 A HN 0.012 nan 8.150 nan 0.000 0.414 111 I N 0.647 121.150 120.570 -0.111 0.000 2.569 111 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 111 I C -1.208 174.889 176.117 -0.034 0.000 1.088 111 I CA -0.290 60.922 61.300 -0.146 0.000 1.047 111 I CB 1.956 39.809 38.000 -0.245 0.000 1.237 111 I HN 0.455 nan 8.210 nan 0.000 0.421 112 L N 6.303 127.479 121.223 -0.079 0.000 2.322 112 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 112 L C -0.801 176.104 176.870 0.058 0.000 1.014 112 L CA -1.018 53.822 54.840 -0.001 0.000 0.815 112 L CB 2.140 44.196 42.059 -0.006 0.000 1.247 112 L HN 0.258 nan 8.230 nan 0.000 0.421 113 V N 4.034 123.993 119.914 0.075 0.000 2.350 113 V HA 0.411 4.531 4.120 -0.000 0.000 0.285 113 V C -0.412 175.801 176.094 0.198 0.000 1.014 113 V CA -0.346 61.997 62.300 0.072 0.000 0.831 113 V CB 1.539 33.358 31.823 -0.008 0.000 1.000 113 V HN 0.552 nan 8.190 nan 0.000 0.433 117 T N 1.202 115.877 114.554 0.201 0.000 2.833 117 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 117 T C 2.162 176.918 174.700 0.093 0.000 1.054 117 T CA 1.877 64.047 62.100 0.117 0.000 1.135 117 T CB -0.259 68.661 68.868 0.087 0.000 0.869 117 T HN 0.234 nan 8.240 nan 0.000 0.466 118 N N 1.028 119.781 118.700 0.089 0.000 2.354 118 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 118 N C 1.359 176.866 175.510 -0.004 0.000 1.021 118 N CA 0.970 54.049 53.050 0.049 0.000 0.887 118 N CB -0.266 38.259 38.487 0.064 0.000 0.974 118 N HN 0.536 nan 8.380 nan 0.000 0.437 119 D N -0.254 120.165 120.400 0.032 0.000 2.144 119 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 119 D C 1.761 177.792 176.300 -0.448 0.000 0.978 119 D CA 0.734 54.718 54.000 -0.025 0.000 0.833 119 D CB -0.138 40.803 40.800 0.234 0.000 0.961 119 D HN 0.306 nan 8.370 nan 0.000 0.470 120 Y N 1.514 121.276 120.300 -0.898 0.000 2.114 120 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 120 Y C 1.849 177.452 175.900 -0.495 0.000 1.143 120 Y CA 1.584 58.941 58.100 -1.239 0.000 1.135 120 Y CB -0.541 37.374 38.460 -0.907 0.000 0.980 120 Y HN -0.073 nan 8.280 nan 0.000 0.499 121 N N -0.466 117.932 118.700 -0.503 0.000 2.205 121 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 121 N C 1.087 176.401 175.510 -0.327 0.000 1.015 121 N CA 1.446 54.232 53.050 -0.440 0.000 0.862 121 N CB -0.202 38.219 38.487 -0.110 0.000 0.986 121 N HN 0.358 nan 8.380 nan 0.000 0.429 122 S N 0.286 115.847 115.700 -0.231 0.000 2.671 122 S HA 0.095 4.565 4.470 -0.000 0.000 0.220 122 S C 0.241 174.760 174.600 -0.135 0.000 0.951 122 S CA -0.124 57.994 58.200 -0.137 0.000 0.932 122 S CB 0.265 63.431 63.200 -0.056 0.000 0.777 122 S HN 0.304 nan 8.310 nan 0.000 0.508 123 S N 0.894 116.461 115.700 -0.222 0.000 3.631 123 S HA -0.121 4.349 4.470 -0.000 0.000 0.366 123 S C 0.175 174.765 174.600 -0.015 0.000 0.993 123 S CA 0.043 58.162 58.200 -0.135 0.000 1.167 123 S CB -1.695 61.438 63.200 -0.111 0.000 0.909 123 S HN 0.393 nan 8.310 nan 0.000 0.478 124 V N 2.345 122.279 119.914 0.033 0.000 2.439 124 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 124 V C -1.592 174.611 176.094 0.183 0.000 1.040 124 V CA -1.501 60.876 62.300 0.128 0.000 1.002 124 V CB 0.404 32.351 31.823 0.207 0.000 1.000 124 V HN 0.159 nan 8.190 nan 0.000 0.477 125 P HA 0.071 nan 4.420 nan 0.000 0.265 125 P C 1.054 178.366 177.300 0.020 0.000 1.193 125 P CA -0.069 63.060 63.100 0.048 0.000 0.765 125 P CB 0.531 32.242 31.700 0.018 0.000 0.823 126 I N 1.462 121.984 120.570 -0.081 0.000 2.179 126 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 126 I C 1.652 177.663 176.117 -0.177 0.000 1.088 126 I CA 2.238 63.434 61.300 -0.173 0.000 1.357 126 I CB -1.968 35.871 38.000 -0.268 0.000 1.051 126 I HN 0.676 nan 8.210 nan 0.000 0.409 127 G N 0.949 109.664 108.800 -0.141 0.000 2.525 127 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 127 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 127 G C -0.207 174.571 174.900 -0.203 0.000 1.238 127 G CA -0.285 44.729 45.100 -0.143 0.000 0.926 127 G HN 0.304 nan 8.290 nan 0.000 0.574 128 E N -1.002 119.080 120.200 -0.196 0.000 2.343 128 E HA 0.447 4.797 4.350 -0.000 0.000 0.270 128 E C 0.434 176.930 176.600 -0.174 0.000 0.895 128 E CA -0.718 55.586 56.400 -0.162 0.000 0.767 128 E CB 1.407 31.100 29.700 -0.012 0.000 1.248 128 E HN 0.575 nan 8.360 nan 0.000 0.440 129 W N 0.741 122.021 121.300 -0.035 0.000 2.441 129 W HA 0.048 4.707 4.660 -0.000 0.000 0.302 129 W C 0.591 176.853 176.519 -0.428 0.000 1.191 129 W CA 0.362 57.572 57.345 -0.225 0.000 1.327 129 W CB 0.228 29.572 29.460 -0.195 0.000 1.128 129 W HN 0.360 nan 8.180 nan 0.000 0.522 130 F N -1.037 119.056 119.950 0.238 0.000 2.675 130 F HA 0.491 5.019 4.527 0.000 0.000 0.324 130 F C 0.330 176.180 175.800 0.082 0.000 1.106 130 F CA -1.257 56.820 58.000 0.129 0.000 0.970 130 F CB 1.103 40.150 39.000 0.077 0.000 1.385 130 F HN -0.510 nan 8.300 nan 0.000 0.489 131 T N -2.049 112.684 114.554 0.298 0.000 2.908 131 T HA 0.798 5.148 4.350 -0.000 0.000 0.290 131 T C -1.081 173.699 174.700 0.133 0.000 1.034 131 T CA -0.832 61.366 62.100 0.164 0.000 1.010 131 T CB 2.318 71.255 68.868 0.115 0.000 1.068 131 T HN 0.600 nan 8.240 nan 0.000 0.481 132 E N 0.630 120.875 120.200 0.075 0.000 2.367 132 E HA 0.582 4.932 4.350 -0.000 0.000 0.273 132 E C -1.186 175.428 176.600 0.022 0.000 0.903 132 E CA -1.048 55.371 56.400 0.031 0.000 0.764 132 E CB 2.487 32.189 29.700 0.004 0.000 1.252 132 E HN 0.848 nan 8.360 nan 0.000 0.446 133 Q N 0.531 120.336 119.800 0.008 0.000 2.527 133 Q HA 0.320 4.660 4.340 -0.000 0.000 0.280 133 Q C -1.226 174.774 176.000 -0.001 0.000 0.977 133 Q CA -1.066 54.741 55.803 0.008 0.000 0.837 133 Q CB 1.273 30.020 28.738 0.015 0.000 1.454 133 Q HN 0.198 nan 8.270 nan 0.000 0.387 134 E N 1.810 122.009 120.200 -0.001 0.000 2.384 134 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 134 E C -0.495 176.103 176.600 -0.002 0.000 1.012 134 E CA 0.296 56.693 56.400 -0.005 0.000 0.901 134 E CB 0.763 30.461 29.700 -0.003 0.000 0.967 134 E HN 0.426 nan 8.360 nan 0.000 0.435 135 E N 1.634 121.832 120.200 -0.004 0.000 2.393 135 E HA 0.245 4.595 4.350 -0.000 0.000 0.273 135 E C -0.546 176.053 176.600 -0.002 0.000 0.918 135 E CA -0.921 55.479 56.400 -0.002 0.000 0.773 135 E CB 1.623 31.322 29.700 -0.002 0.000 1.275 135 E HN 0.249 nan 8.360 nan 0.000 0.451 136 Q N 0.804 120.604 119.800 0.000 0.000 2.257 136 Q HA 0.549 4.888 4.340 -0.000 0.000 0.255 136 Q C -0.655 175.345 176.000 0.001 0.000 0.920 136 Q CA -0.573 55.230 55.803 0.001 0.000 0.927 136 Q CB 2.113 30.852 28.738 0.002 0.000 1.229 136 Q HN 0.292 nan 8.270 nan 0.000 0.433 137 V N 3.482 123.397 119.914 0.002 0.000 3.012 137 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 137 V C -1.162 174.934 176.094 0.002 0.000 1.166 137 V CA -0.813 61.488 62.300 0.001 0.000 0.974 137 V CB 2.382 34.206 31.823 0.000 0.000 1.040 137 V HN 0.745 nan 8.190 nan 0.000 0.428 138 L N 4.436 125.658 121.223 -0.003 0.000 2.410 138 L HA 0.581 4.920 4.340 -0.000 0.000 0.273 138 L C 0.287 177.150 176.870 -0.011 0.000 1.152 138 L CA 0.581 55.417 54.840 -0.008 0.000 0.855 138 L CB 1.412 43.462 42.059 -0.015 0.000 1.129 138 L HN 0.746 nan 8.230 nan 0.000 0.463 139 S N 2.468 118.162 115.700 -0.009 0.000 2.541 139 S HA 0.882 5.352 4.470 -0.000 0.000 0.271 139 S C -1.345 173.221 174.600 -0.057 0.000 1.133 139 S CA -0.371 57.818 58.200 -0.019 0.000 0.876 139 S CB 1.886 65.134 63.200 0.080 0.000 1.105 139 S HN 0.711 nan 8.310 nan 0.000 0.470 140 A N 3.278 125.959 122.820 -0.232 0.000 2.488 140 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 140 A C -1.328 175.946 177.584 -0.518 0.000 1.045 140 A CA -0.565 51.342 52.037 -0.216 0.000 0.703 140 A CB 1.053 19.969 19.000 -0.140 0.000 1.271 140 A HN 0.899 nan 8.150 nan 0.000 0.400 141 H N 1.817 120.881 119.070 -0.010 0.000 2.616 141 H HA 0.412 4.968 4.556 -0.001 0.000 0.229 141 H C 1.028 176.351 175.328 -0.008 0.000 1.418 141 H CA 0.488 56.530 56.048 -0.010 0.000 1.248 141 H CB 0.981 30.736 29.762 -0.011 0.000 1.822 141 H HN 1.565 nan 8.280 nan 0.000 0.522 142 G N 0.966 109.786 108.800 0.033 0.000 2.481 142 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.200 142 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.200 142 G C 0.185 175.092 174.900 0.012 0.000 1.012 142 G CA -0.357 44.758 45.100 0.026 0.000 0.676 142 G HN 0.389 nan 8.290 nan 0.000 0.488 149 T N 4.461 119.016 114.554 0.002 0.000 2.743 149 T HA 0.739 5.089 4.350 -0.000 0.000 0.293 149 T C -0.315 174.381 174.700 -0.006 0.000 0.945 149 T CA -0.477 61.622 62.100 -0.002 0.000 1.030 149 T CB 0.375 69.241 68.868 -0.003 0.000 0.912 149 T HN 0.729 nan 8.240 nan 0.000 0.483 150 R N 2.191 122.685 120.500 -0.009 0.000 2.651 150 R HA 0.362 4.702 4.340 -0.000 0.000 0.278 150 R C -0.450 175.837 176.300 -0.022 0.000 1.010 150 R CA -0.957 55.133 56.100 -0.016 0.000 0.896 150 R CB 2.262 32.553 30.300 -0.014 0.000 1.211 150 R HN 0.546 nan 8.270 nan 0.000 0.456 151 K N 2.300 122.682 120.400 -0.031 0.000 2.368 151 K HA 0.080 4.399 4.320 -0.000 0.000 0.282 151 K C -0.487 176.082 176.600 -0.052 0.000 1.035 151 K CA 0.298 56.563 56.287 -0.037 0.000 0.973 151 K CB 0.728 33.202 32.500 -0.043 0.000 0.957 151 K HN 0.416 nan 8.250 nan 0.000 0.474 152 K N 4.280 124.653 120.400 -0.045 0.000 2.270 152 K HA 0.261 4.581 4.320 -0.000 0.000 0.255 152 K C -0.932 175.630 176.600 -0.063 0.000 0.936 152 K CA -0.950 55.303 56.287 -0.056 0.000 0.809 152 K CB 1.112 33.596 32.500 -0.027 0.000 1.131 152 K HN 0.747 nan 8.250 nan 0.000 0.427 153 R N 1.142 121.572 120.500 -0.117 0.000 2.604 153 R HA 0.504 4.843 4.340 -0.000 0.000 0.287 153 R C -1.193 175.130 176.300 0.040 0.000 0.970 153 R CA -0.696 55.331 56.100 -0.120 0.000 0.946 153 R CB 1.740 31.745 30.300 -0.491 0.000 1.127 153 R HN 0.340 nan 8.270 nan 0.000 0.473 154 T N 3.732 118.423 114.554 0.227 0.000 2.879 154 T HA 0.378 4.727 4.350 -0.000 0.000 0.290 154 T C -2.629 172.314 174.700 0.404 0.000 0.993 154 T CA -1.447 60.819 62.100 0.276 0.000 0.975 154 T CB 1.869 70.829 68.868 0.154 0.000 0.981 154 T HN 0.529 nan 8.240 nan 0.000 0.439 155 P HA 0.180 nan 4.420 nan 0.000 0.268 155 P C -0.161 177.188 177.300 0.082 0.000 1.205 155 P CA -0.231 62.883 63.100 0.024 0.000 0.771 155 P CB 0.676 32.403 31.700 0.044 0.000 0.858 159 Q N 0.906 120.727 119.800 0.036 0.000 2.360 159 Q HA 0.109 4.448 4.340 -0.000 0.000 0.202 159 Q C 0.623 176.655 176.000 0.055 0.000 0.915 159 Q CA 0.135 55.968 55.803 0.051 0.000 0.943 159 Q CB 0.341 29.110 28.738 0.052 0.000 1.064 159 Q HN 0.569 nan 8.270 nan 0.000 0.511 160 D N 0.981 121.404 120.400 0.039 0.000 2.269 160 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 160 D C 0.967 177.293 176.300 0.043 0.000 0.963 160 D CA 1.053 55.075 54.000 0.037 0.000 0.864 160 D CB 0.275 41.090 40.800 0.024 0.000 0.936 160 D HN 0.274 nan 8.370 nan 0.000 0.505 161 T N -3.656 110.920 114.554 0.036 0.000 2.901 161 T HA 0.228 4.578 4.350 -0.000 0.000 0.293 161 T C 0.651 175.390 174.700 0.065 0.000 1.084 161 T CA -0.874 61.247 62.100 0.035 0.000 1.008 161 T CB 1.771 70.619 68.868 -0.033 0.000 1.170 161 T HN -0.161 nan 8.240 nan 0.000 0.509 162 Y N 1.382 121.634 120.300 -0.079 0.000 2.163 162 Y HA 0.071 4.621 4.550 -0.000 0.000 0.288 162 Y C 2.724 178.464 175.900 -0.267 0.000 1.136 162 Y CA 1.289 59.331 58.100 -0.098 0.000 1.147 162 Y CB -0.201 38.209 38.460 -0.083 0.000 0.987 162 Y HN 0.661 nan 8.280 nan 0.000 0.509 163 R N -0.710 119.547 120.500 -0.405 0.000 2.096 163 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 163 R C 2.543 178.627 176.300 -0.359 0.000 1.127 163 R CA 1.113 56.752 56.100 -0.769 0.000 0.968 163 R CB -0.841 28.742 30.300 -1.195 0.000 0.861 163 R HN 0.496 nan 8.270 nan 0.000 0.440 164 G N 0.707 109.384 108.800 -0.206 0.000 2.418 164 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 164 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 164 G C 1.357 176.224 174.900 -0.055 0.000 1.158 164 G CA 0.355 45.409 45.100 -0.076 0.000 0.771 164 G HN 0.245 nan 8.290 nan 0.000 0.545 165 R N -0.219 120.236 120.500 -0.075 0.000 2.092 165 R HA 0.110 4.450 4.340 -0.000 0.000 0.231 165 R C 2.518 178.791 176.300 -0.046 0.000 1.119 165 R CA 0.861 56.963 56.100 0.002 0.000 0.970 165 R CB -0.315 30.044 30.300 0.098 0.000 0.864 165 R HN 0.377 nan 8.270 nan 0.000 0.440 166 I N 1.126 121.483 120.570 -0.355 0.000 2.252 166 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 166 I C 1.667 177.615 176.117 -0.282 0.000 1.102 166 I CA 0.936 61.892 61.300 -0.573 0.000 1.385 166 I CB -0.312 37.259 38.000 -0.715 0.000 1.064 166 I HN 0.154 nan 8.210 nan 0.000 0.414 167 N N 1.234 119.883 118.700 -0.086 0.000 2.084 167 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 167 N C 1.914 177.267 175.510 -0.262 0.000 1.030 167 N CA 1.494 54.503 53.050 -0.068 0.000 0.849 167 N CB -0.325 38.319 38.487 0.263 0.000 1.012 167 N HN 0.329 nan 8.380 nan 0.000 0.423 168 I N 0.490 121.007 120.570 -0.089 0.000 2.226 168 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 168 I C 2.416 178.495 176.117 -0.064 0.000 1.100 168 I CA 1.273 62.540 61.300 -0.055 0.000 1.374 168 I CB -0.640 37.367 38.000 0.012 0.000 1.057 168 I HN 0.149 nan 8.210 nan 0.000 0.413 169 G N 1.194 110.012 108.800 0.030 0.000 2.421 169 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 169 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 169 G C 1.688 176.604 174.900 0.028 0.000 1.171 169 G CA 0.621 45.810 45.100 0.147 0.000 0.775 169 G HN 0.314 nan 8.290 nan 0.000 0.543 170 I N 0.754 121.230 120.570 -0.156 0.000 2.394 170 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 170 I C 2.933 178.829 176.117 -0.368 0.000 1.136 170 I CA 1.168 62.285 61.300 -0.305 0.000 1.425 170 I CB -0.435 37.171 38.000 -0.657 0.000 1.079 170 I HN 0.102 nan 8.210 nan 0.000 0.425 171 T N 0.258 114.508 114.554 -0.508 0.000 2.674 171 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 171 T C 1.928 176.564 174.700 -0.107 0.000 1.039 171 T CA 1.230 63.156 62.100 -0.290 0.000 1.150 171 T CB -0.143 68.601 68.868 -0.207 0.000 0.864 171 T HN 0.291 nan 8.240 nan 0.000 0.427 172 Q N 0.611 120.361 119.800 -0.083 0.000 2.124 172 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 172 Q C 2.501 178.498 176.000 -0.005 0.000 0.977 172 Q CA 0.975 56.754 55.803 -0.040 0.000 0.850 172 Q CB -0.655 28.066 28.738 -0.028 0.000 0.901 172 Q HN 0.493 nan 8.270 nan 0.000 0.429 173 L N 0.467 121.709 121.223 0.032 0.000 2.046 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 173 L C 2.395 179.359 176.870 0.155 0.000 1.077 173 L CA 1.343 56.269 54.840 0.144 0.000 0.747 173 L CB -0.263 41.865 42.059 0.116 0.000 0.896 173 L HN 0.162 nan 8.230 nan 0.000 0.432 174 K N -0.243 120.199 120.400 0.070 0.000 2.155 174 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 174 K C 2.120 178.742 176.600 0.036 0.000 1.052 174 K CA 0.953 57.285 56.287 0.076 0.000 0.948 174 K CB 0.047 32.590 32.500 0.073 0.000 0.728 174 K HN 0.224 nan 8.250 nan 0.000 0.448 175 K N 0.684 121.081 120.400 -0.006 0.000 2.097 175 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 175 K C 1.978 178.504 176.600 -0.123 0.000 1.050 175 K CA 0.984 57.244 56.287 -0.044 0.000 0.938 175 K CB 0.049 32.521 32.500 -0.046 0.000 0.718 175 K HN 0.063 nan 8.250 nan 0.000 0.442 176 L N -0.781 120.316 121.223 -0.210 0.000 2.209 176 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 176 L C 0.416 176.820 176.870 -0.777 0.000 1.094 176 L CA 0.685 55.197 54.840 -0.547 0.000 0.790 176 L CB 0.215 41.823 42.059 -0.751 0.000 0.932 176 L HN 0.044 nan 8.230 nan 0.000 0.447 177 F N -0.585 119.362 119.950 -0.005 0.000 2.577 177 F HA 0.297 4.824 4.527 -0.000 0.000 0.342 177 F C -1.563 174.250 175.800 0.021 0.000 1.479 177 F CA -1.837 56.169 58.000 0.010 0.000 1.110 177 F CB 0.050 39.059 39.000 0.014 0.000 1.306 177 F HN -0.150 nan 8.300 nan 0.000 0.554 178 P HA -0.164 nan 4.420 nan 0.000 0.222 178 P C 0.570 177.912 177.300 0.069 0.000 1.147 178 P CA 1.528 64.674 63.100 0.075 0.000 0.790 178 P CB 0.245 31.962 31.700 0.029 0.000 0.780 179 D N -1.874 118.586 120.400 0.100 0.000 2.402 179 D HA 0.070 4.710 4.640 -0.000 0.000 0.216 179 D C 0.353 176.778 176.300 0.208 0.000 1.128 179 D CA -0.073 53.982 54.000 0.091 0.000 0.833 179 D CB 0.072 40.924 40.800 0.088 0.000 0.971 179 D HN 0.003 nan 8.370 nan 0.000 0.503 180 K N 0.223 120.761 120.400 0.230 0.000 2.185 180 K HA 0.345 4.664 4.320 -0.000 0.000 0.240 180 K C -0.184 176.589 176.600 0.288 0.000 0.983 180 K CA -0.935 55.507 56.287 0.257 0.000 0.873 180 K CB 1.289 33.876 32.500 0.146 0.000 1.118 180 K HN -0.046 nan 8.250 nan 0.000 0.441 181 Q N 1.837 121.770 119.800 0.221 0.000 2.323 181 Q HA 0.305 4.644 4.340 -0.000 0.000 0.257 181 Q C -1.016 175.054 176.000 0.117 0.000 1.022 181 Q CA 0.298 56.223 55.803 0.204 0.000 0.919 181 Q CB -0.083 28.634 28.738 -0.035 0.000 1.220 181 Q HN 0.459 nan 8.270 nan 0.000 0.427 182 I N 4.658 125.318 120.570 0.151 0.000 2.389 182 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 182 I C -0.860 175.348 176.117 0.152 0.000 0.999 182 I CA -1.156 60.215 61.300 0.118 0.000 1.129 182 I CB 1.809 39.870 38.000 0.103 0.000 1.288 182 I HN 0.281 nan 8.210 nan 0.000 0.444 183 V N 6.713 126.716 119.914 0.148 0.000 2.604 183 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 183 V C -0.097 176.059 176.094 0.104 0.000 1.043 183 V CA -0.695 61.686 62.300 0.134 0.000 0.888 183 V CB 2.253 34.157 31.823 0.134 0.000 0.995 183 V HN 0.485 nan 8.190 nan 0.000 0.429 184 L N 4.754 126.051 121.223 0.125 0.000 2.322 184 L HA 0.635 4.975 4.340 -0.000 0.000 0.279 184 L C -0.764 176.163 176.870 0.095 0.000 1.036 184 L CA -0.512 54.429 54.840 0.170 0.000 0.807 184 L CB 1.500 43.715 42.059 0.260 0.000 1.226 184 L HN 0.390 nan 8.230 nan 0.000 0.433 185 L N 1.872 123.147 121.223 0.086 0.000 2.341 185 L HA 0.466 4.805 4.340 -0.000 0.000 0.278 185 L C 0.322 177.330 176.870 0.230 0.000 1.005 185 L CA -0.701 54.103 54.840 -0.059 0.000 0.818 185 L CB 2.121 43.817 42.059 -0.605 0.000 1.259 185 L HN 0.640 nan 8.230 nan 0.000 0.418 186 T N 0.227 114.936 114.554 0.258 0.000 2.913 186 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 186 T C -2.494 172.512 174.700 0.511 0.000 1.029 186 T CA -1.666 60.654 62.100 0.366 0.000 1.104 186 T CB 0.826 69.861 68.868 0.278 0.000 0.964 186 T HN 0.229 nan 8.240 nan 0.000 0.532 187 P HA 0.192 nan 4.420 nan 0.000 0.269 187 P C -0.217 177.312 177.300 0.381 0.000 1.209 187 P CA -0.363 63.014 63.100 0.463 0.000 0.776 187 P CB 0.360 32.234 31.700 0.290 0.000 0.876 188 L N 2.334 123.802 121.223 0.407 0.000 2.439 188 L HA 0.240 4.580 4.340 -0.000 0.000 0.261 188 L C 1.058 178.045 176.870 0.194 0.000 1.153 188 L CA -0.610 54.431 54.840 0.335 0.000 0.808 188 L CB -0.077 42.229 42.059 0.412 0.000 1.126 188 L HN 0.461 nan 8.230 nan 0.000 0.460 189 H N 0.981 120.136 119.070 0.142 0.000 2.852 189 H HA 0.242 4.798 4.556 -0.000 0.000 0.362 189 H C -0.300 175.046 175.328 0.031 0.000 1.122 189 H CA 0.391 56.473 56.048 0.056 0.000 1.419 189 H CB 0.487 30.267 29.762 0.029 0.000 1.401 189 H HN 0.420 nan 8.280 nan 0.000 0.609 190 R N 0.530 121.053 120.500 0.038 0.000 2.698 190 R HA 0.681 5.021 4.340 -0.000 0.000 0.275 190 R C -1.020 175.239 176.300 -0.069 0.000 1.001 190 R CA -0.979 55.098 56.100 -0.038 0.000 0.896 190 R CB 1.993 32.297 30.300 0.007 0.000 1.218 190 R HN 0.507 nan 8.270 nan 0.000 0.462 191 S N 0.913 116.534 115.700 -0.132 0.000 2.855 191 S HA 0.565 5.035 4.470 -0.000 0.000 0.308 191 S C -0.601 173.976 174.600 -0.037 0.000 1.077 191 S CA -0.933 57.217 58.200 -0.083 0.000 0.896 191 S CB 0.582 63.691 63.200 -0.151 0.000 1.339 191 S HN 0.557 nan 8.310 nan 0.000 0.602 192 L N 1.300 122.505 121.223 -0.031 0.000 2.506 192 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 192 L C -0.288 176.532 176.870 -0.084 0.000 1.228 192 L CA 0.175 54.992 54.840 -0.039 0.000 0.850 192 L CB -0.325 41.707 42.059 -0.045 0.000 1.110 192 L HN 0.561 nan 8.230 nan 0.000 0.496 193 A N 2.497 125.229 122.820 -0.146 0.000 2.437 193 A HA 0.647 4.966 4.320 -0.000 0.000 0.293 193 A C -1.168 176.121 177.584 -0.493 0.000 1.038 193 A CA -0.564 51.257 52.037 -0.362 0.000 0.708 193 A CB 1.116 19.934 19.000 -0.302 0.000 1.251 193 A HN 0.843 nan 8.150 nan 0.000 0.409 194 N N 1.458 119.796 118.700 -0.602 0.000 2.540 194 N HA 0.590 5.330 4.740 -0.000 0.000 0.275 194 N C -1.515 173.774 175.510 -0.369 0.000 1.053 194 N CA -0.511 52.340 53.050 -0.330 0.000 0.876 194 N CB 0.443 38.915 38.487 -0.025 0.000 1.284 194 N HN 0.323 nan 8.380 nan 0.000 0.518 195 F N 2.154 122.179 119.950 0.124 0.000 2.850 195 F HA 0.636 5.162 4.527 -0.000 0.000 0.306 195 F C 1.239 177.070 175.800 0.052 0.000 1.162 195 F CA -0.137 57.920 58.000 0.095 0.000 1.327 195 F CB 0.446 39.498 39.000 0.087 0.000 0.953 195 F HN 0.623 nan 8.300 nan 0.000 0.507 196 G N -0.218 108.672 108.800 0.150 0.000 2.381 196 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.672 196 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.672 196 G C -0.057 174.885 174.900 0.070 0.000 1.324 196 G CA -0.730 44.429 45.100 0.098 0.000 0.975 196 G HN -0.032 nan 8.290 nan 0.000 0.593 197 D N -0.117 120.313 120.400 0.048 0.000 2.221 197 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 197 D C 1.926 178.244 176.300 0.029 0.000 0.982 197 D CA 1.393 55.413 54.000 0.033 0.000 0.857 197 D CB 0.159 40.974 40.800 0.024 0.000 0.934 197 D HN 0.515 nan 8.370 nan 0.000 0.475 198 K N -0.250 120.173 120.400 0.039 0.000 2.373 198 K HA 0.082 4.401 4.320 -0.000 0.000 0.202 198 K C 0.353 176.982 176.600 0.048 0.000 1.025 198 K CA -0.196 56.110 56.287 0.033 0.000 1.115 198 K CB 0.711 33.227 32.500 0.026 0.000 0.858 198 K HN -0.132 nan 8.250 nan 0.000 0.525 199 N N 1.157 119.904 118.700 0.078 0.000 2.690 199 N HA 0.133 4.872 4.740 -0.000 0.000 0.255 199 N C -1.921 173.647 175.510 0.096 0.000 1.195 199 N CA -0.198 52.927 53.050 0.124 0.000 0.790 199 N CB 1.230 39.853 38.487 0.226 0.000 1.216 199 N HN -0.250 nan 8.380 nan 0.000 0.528 200 V N 3.098 123.029 119.914 0.029 0.000 2.483 200 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 200 V C -0.511 175.558 176.094 -0.043 0.000 1.027 200 V CA -0.669 61.614 62.300 -0.029 0.000 0.855 200 V CB 1.830 33.629 31.823 -0.039 0.000 0.995 200 V HN 0.401 nan 8.190 nan 0.000 0.424 201 Q N 5.705 125.470 119.800 -0.057 0.000 2.357 201 Q HA 0.429 4.769 4.340 -0.000 0.000 0.266 201 Q C -2.674 173.301 176.000 -0.041 0.000 1.021 201 Q CA -1.811 53.971 55.803 -0.036 0.000 0.784 201 Q CB 2.436 31.190 28.738 0.026 0.000 1.243 201 Q HN 0.462 nan 8.270 nan 0.000 0.465 202 P HA -0.101 nan 4.420 nan 0.000 0.269 202 P C -0.709 176.667 177.300 0.127 0.000 1.217 202 P CA -0.149 62.903 63.100 -0.080 0.000 0.783 202 P CB 0.515 32.004 31.700 -0.352 0.000 0.898 203 D N -0.299 120.242 120.400 0.235 0.000 2.369 203 D HA -0.050 4.590 4.640 -0.000 0.000 0.241 203 D C 0.845 177.317 176.300 0.286 0.000 1.271 203 D CA -0.315 53.811 54.000 0.210 0.000 0.942 203 D CB -0.035 40.851 40.800 0.142 0.000 1.129 203 D HN 0.521 nan 8.370 nan 0.000 0.476 204 E N -0.979 119.312 120.200 0.151 0.000 2.516 204 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 204 E C 0.890 177.576 176.600 0.144 0.000 1.069 204 E CA 0.531 56.999 56.400 0.113 0.000 0.876 204 E CB -0.381 29.299 29.700 -0.034 0.000 0.843 204 E HN 0.400 nan 8.360 nan 0.000 0.530 205 S N -0.598 115.164 115.700 0.102 0.000 2.562 205 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 205 S C 0.037 174.662 174.600 0.041 0.000 0.975 205 S CA -0.361 57.821 58.200 -0.030 0.000 0.918 205 S CB -0.373 62.702 63.200 -0.208 0.000 0.772 205 S HN 0.282 nan 8.310 nan 0.000 0.531 206 Y N 2.087 122.540 120.300 0.255 0.000 2.420 206 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 206 Y C 0.739 176.767 175.900 0.213 0.000 1.094 206 Y CA -1.135 57.099 58.100 0.222 0.000 1.126 206 Y CB 0.956 39.490 38.460 0.122 0.000 1.217 206 Y HN 0.106 nan 8.280 nan 0.000 0.462 207 Q N 1.994 121.861 119.800 0.111 0.000 2.368 207 Q HA 0.135 4.475 4.340 -0.000 0.000 0.237 207 Q C -0.144 175.872 176.000 0.027 0.000 0.987 207 Q CA -0.751 54.973 55.803 -0.132 0.000 0.896 207 Q CB 0.671 29.172 28.738 -0.394 0.000 1.241 207 Q HN 0.722 nan 8.270 nan 0.000 0.485 208 N N -0.629 118.049 118.700 -0.036 0.000 2.385 208 N HA 0.075 4.815 4.740 -0.000 0.000 0.291 208 N C 0.985 176.409 175.510 -0.142 0.000 1.298 208 N CA 0.046 52.957 53.050 -0.232 0.000 0.955 208 N CB -0.445 37.725 38.487 -0.528 0.000 1.096 208 N HN 0.591 nan 8.380 nan 0.000 0.543 209 G N -1.699 107.006 108.800 -0.158 0.000 2.559 209 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 209 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 209 G C 0.831 175.692 174.900 -0.065 0.000 1.126 209 G CA 0.957 45.998 45.100 -0.099 0.000 0.778 209 G HN 0.854 nan 8.290 nan 0.000 0.543 210 C N -1.830 117.439 119.300 -0.053 0.000 2.647 210 C HA 0.671 5.130 4.460 -0.000 0.000 0.296 210 C C 1.629 176.605 174.990 -0.023 0.000 1.403 210 C CA -0.616 58.388 59.018 -0.024 0.000 1.781 210 C CB -0.853 26.888 27.740 0.001 0.000 2.464 210 C HN 1.005 nan 8.230 nan 0.000 0.559 211 G N 1.097 109.868 108.800 -0.048 0.000 2.198 211 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.257 211 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.257 211 G C -0.419 174.424 174.900 -0.095 0.000 1.042 211 G CA 0.382 45.435 45.100 -0.079 0.000 0.791 211 G HN 0.704 nan 8.290 nan 0.000 0.502 212 E N -1.002 119.176 120.200 -0.037 0.000 2.256 212 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 212 E C -0.479 176.204 176.600 0.139 0.000 0.892 212 E CA -0.805 55.627 56.400 0.053 0.000 0.775 212 E CB 1.514 31.330 29.700 0.193 0.000 1.207 212 E HN 0.291 nan 8.360 nan 0.000 0.420 213 Y N 0.697 121.143 120.300 0.244 0.000 2.374 213 Y HA 0.078 4.628 4.550 -0.000 0.000 0.322 213 Y C 1.750 177.755 175.900 0.176 0.000 1.275 213 Y CA -0.535 57.692 58.100 0.213 0.000 1.307 213 Y CB 0.738 39.247 38.460 0.082 0.000 1.282 213 Y HN 0.505 nan 8.280 nan 0.000 0.509 214 I N 1.339 121.880 120.570 -0.049 0.000 2.399 214 I HA -0.309 3.861 4.170 -0.000 0.000 0.254 214 I C 1.325 177.464 176.117 0.038 0.000 1.146 214 I CA 1.596 62.679 61.300 -0.363 0.000 1.412 214 I CB -0.547 37.032 38.000 -0.701 0.000 1.076 214 I HN 0.686 nan 8.210 nan 0.000 0.432 215 D N 1.222 121.659 120.400 0.062 0.000 2.133 215 D HA -0.261 4.379 4.640 -0.000 0.000 0.192 215 D C 2.300 178.644 176.300 0.074 0.000 1.001 215 D CA 1.846 55.880 54.000 0.057 0.000 0.844 215 D CB -0.633 40.206 40.800 0.064 0.000 0.944 215 D HN 0.519 nan 8.370 nan 0.000 0.447 216 A N -0.222 122.633 122.820 0.058 0.000 1.940 216 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 216 A C 1.899 179.345 177.584 -0.230 0.000 1.176 216 A CA 1.230 53.197 52.037 -0.118 0.000 0.631 216 A CB -1.007 17.830 19.000 -0.272 0.000 0.814 216 A HN 0.349 nan 8.150 nan 0.000 0.446 217 Y N -1.080 119.193 120.300 -0.045 0.000 2.457 217 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 217 Y C 2.382 178.381 175.900 0.165 0.000 1.125 217 Y CA 0.894 58.924 58.100 -0.115 0.000 1.254 217 Y CB -0.180 38.088 38.460 -0.319 0.000 1.012 217 Y HN 0.106 nan 8.280 nan 0.000 0.555 218 V N -0.389 119.660 119.914 0.225 0.000 2.346 218 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 218 V C 2.147 178.361 176.094 0.201 0.000 1.037 218 V CA 1.395 63.821 62.300 0.209 0.000 1.029 218 V CB -0.429 31.461 31.823 0.111 0.000 0.663 218 V HN 0.295 nan 8.190 nan 0.000 0.454 219 Q N 0.220 120.113 119.800 0.155 0.000 2.124 219 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 219 Q C 2.403 178.532 176.000 0.214 0.000 0.977 219 Q CA 1.830 57.726 55.803 0.155 0.000 0.850 219 Q CB -0.779 28.029 28.738 0.117 0.000 0.901 219 Q HN 0.632 nan 8.270 nan 0.000 0.429 220 A N 0.793 123.763 122.820 0.250 0.000 1.933 220 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 220 A C 2.176 179.973 177.584 0.355 0.000 1.175 220 A CA 1.123 53.380 52.037 0.368 0.000 0.628 220 A CB -0.620 18.535 19.000 0.257 0.000 0.814 220 A HN 0.319 nan 8.150 nan 0.000 0.444 221 I N -0.600 120.122 120.570 0.254 0.000 2.202 221 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 221 I C 2.428 178.651 176.117 0.178 0.000 1.091 221 I CA 1.500 62.911 61.300 0.186 0.000 1.368 221 I CB -0.292 37.864 38.000 0.260 0.000 1.058 221 I HN 0.289 nan 8.210 nan 0.000 0.410 222 K N 0.791 121.298 120.400 0.179 0.000 2.063 222 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 222 K C 1.967 178.627 176.600 0.100 0.000 1.048 222 K CA 1.600 57.969 56.287 0.136 0.000 0.928 222 K CB -0.207 32.370 32.500 0.128 0.000 0.713 222 K HN 0.362 nan 8.250 nan 0.000 0.442 223 E N 0.531 120.801 120.200 0.115 0.000 2.150 223 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 223 E C 1.928 178.457 176.600 -0.119 0.000 0.985 223 E CA 0.828 57.244 56.400 0.027 0.000 0.814 223 E CB -0.067 29.703 29.700 0.117 0.000 0.752 223 E HN 0.336 nan 8.360 nan 0.000 0.466 224 A N 1.080 123.864 122.820 -0.060 0.000 2.070 224 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 224 A C 2.320 179.926 177.584 0.036 0.000 1.159 224 A CA 1.475 53.471 52.037 -0.068 0.000 0.656 224 A CB -1.049 17.997 19.000 0.077 0.000 0.800 224 A HN 0.371 nan 8.150 nan 0.000 0.453 225 G N 0.202 109.029 108.800 0.046 0.000 2.491 225 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 225 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 225 G C 1.442 176.361 174.900 0.032 0.000 1.180 225 G CA 1.348 46.487 45.100 0.065 0.000 0.774 225 G HN 0.697 nan 8.290 nan 0.000 0.562 226 N N -0.181 118.504 118.700 -0.025 0.000 2.290 226 N HA 0.112 4.852 4.740 -0.000 0.000 0.179 226 N C 2.210 177.648 175.510 -0.120 0.000 1.016 226 N CA 0.306 53.323 53.050 -0.055 0.000 0.871 226 N CB -0.028 38.421 38.487 -0.063 0.000 0.987 226 N HN 0.289 nan 8.380 nan 0.000 0.431 227 I N -0.676 119.763 120.570 -0.217 0.000 2.208 227 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 227 I C 1.090 176.929 176.117 -0.463 0.000 1.097 227 I CA 1.451 62.515 61.300 -0.394 0.000 1.363 227 I CB -0.092 37.489 38.000 -0.699 0.000 1.051 227 I HN 0.312 nan 8.210 nan 0.000 0.413 228 W N 0.039 121.265 121.300 -0.123 0.000 3.058 228 W HA 0.360 5.020 4.660 0.000 0.000 0.306 228 W C 1.143 177.652 176.519 -0.017 0.000 1.188 228 W CA 0.491 57.803 57.345 -0.054 0.000 1.651 228 W CB 0.455 29.886 29.460 -0.049 0.000 1.051 228 W HN 0.126 nan 8.180 nan 0.000 0.592 229 G N 2.640 111.526 108.800 0.143 0.000 2.546 229 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.285 229 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.285 229 G C -0.753 174.228 174.900 0.135 0.000 1.105 229 G CA -0.052 45.111 45.100 0.106 0.000 1.189 229 G HN 0.285 nan 8.290 nan 0.000 0.534 230 I N 1.265 121.915 120.570 0.134 0.000 2.722 230 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 230 I C -2.263 173.928 176.117 0.123 0.000 1.267 230 I CA -2.656 58.726 61.300 0.137 0.000 1.036 230 I CB 2.718 40.814 38.000 0.161 0.000 1.281 230 I HN 0.081 nan 8.210 nan 0.000 0.423 231 P HA 0.214 nan 4.420 nan 0.000 0.275 231 P C -1.329 176.041 177.300 0.116 0.000 1.228 231 P CA -0.134 63.037 63.100 0.118 0.000 0.786 231 P CB 1.519 33.300 31.700 0.134 0.000 0.927 232 V N 4.372 124.347 119.914 0.102 0.000 2.638 232 V HA 0.357 4.477 4.120 -0.000 0.000 0.306 232 V C 0.337 176.480 176.094 0.082 0.000 1.052 232 V CA -0.629 61.732 62.300 0.102 0.000 0.885 232 V CB 1.967 33.861 31.823 0.117 0.000 0.999 232 V HN 0.421 nan 8.190 nan 0.000 0.424 233 I N 3.179 123.783 120.570 0.056 0.000 2.312 233 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 233 I C 0.001 176.180 176.117 0.104 0.000 1.008 233 I CA -0.302 61.029 61.300 0.051 0.000 1.226 233 I CB 1.393 39.375 38.000 -0.030 0.000 1.371 233 I HN 0.577 nan 8.210 nan 0.000 0.468 234 D N 6.141 126.621 120.400 0.133 0.000 2.671 234 D HA -0.019 4.621 4.640 -0.000 0.000 0.228 234 D C 1.081 177.512 176.300 0.219 0.000 1.102 234 D CA 0.110 54.208 54.000 0.164 0.000 1.044 234 D CB 0.003 40.879 40.800 0.127 0.000 1.113 234 D HN 0.310 nan 8.370 nan 0.000 0.480 235 F N 1.943 121.895 119.950 0.004 0.000 2.154 235 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 235 F C 2.172 178.005 175.800 0.055 0.000 1.087 235 F CA 1.100 59.078 58.000 -0.036 0.000 1.274 235 F CB -0.400 38.496 39.000 -0.173 0.000 1.009 235 F HN 0.415 nan 8.300 nan 0.000 0.485 236 N N 0.182 119.035 118.700 0.255 0.000 2.132 236 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 236 N C 1.727 177.366 175.510 0.215 0.000 1.015 236 N CA 1.734 54.918 53.050 0.223 0.000 0.864 236 N CB -0.070 38.518 38.487 0.168 0.000 1.006 236 N HN 0.372 nan 8.380 nan 0.000 0.430 237 A N 0.518 123.424 122.820 0.144 0.000 1.909 237 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 237 A C 2.351 179.941 177.584 0.009 0.000 1.247 237 A CA 0.903 52.994 52.037 0.091 0.000 0.660 237 A CB -0.781 18.272 19.000 0.089 0.000 0.910 237 A HN 0.214 nan 8.150 nan 0.000 0.465 238 V N -0.592 119.325 119.914 0.004 0.000 2.720 238 V HA -0.184 3.935 4.120 -0.000 0.000 0.256 238 V C 2.327 178.333 176.094 -0.146 0.000 1.082 238 V CA 2.558 64.835 62.300 -0.039 0.000 1.101 238 V CB -2.166 29.670 31.823 0.021 0.000 0.693 238 V HN 0.661 nan 8.190 nan 0.000 0.479 239 T N -2.066 112.317 114.554 -0.285 0.000 2.915 239 T HA 0.302 4.652 4.350 -0.000 0.000 0.269 239 T C 1.410 175.946 174.700 -0.273 0.000 1.071 239 T CA 0.979 62.831 62.100 -0.415 0.000 1.132 239 T CB -0.941 67.547 68.868 -0.633 0.000 0.878 239 T HN 1.888 nan 8.240 nan 0.000 0.479 246 E N 1.641 121.830 120.200 -0.018 0.000 2.136 246 E HA -0.305 4.044 4.350 -0.000 0.000 0.202 246 E C 1.465 178.066 176.600 0.002 0.000 1.019 246 E CA 2.269 58.662 56.400 -0.013 0.000 0.819 246 E CB 0.232 29.920 29.700 -0.020 0.000 0.739 246 E HN 0.834 nan 8.360 nan 0.000 0.458 247 E N 0.430 120.631 120.200 0.002 0.000 2.265 247 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 247 E C 1.446 178.057 176.600 0.017 0.000 0.996 247 E CA 0.871 57.271 56.400 -0.000 0.000 0.832 247 E CB -0.005 29.692 29.700 -0.004 0.000 0.756 247 E HN 0.319 nan 8.360 nan 0.000 0.491 248 Q N -0.331 119.512 119.800 0.072 0.000 2.320 248 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 248 Q C 1.282 177.446 176.000 0.273 0.000 0.910 248 Q CA -0.044 55.867 55.803 0.180 0.000 0.946 248 Q CB 0.265 29.160 28.738 0.261 0.000 1.062 248 Q HN 0.329 nan 8.270 nan 0.000 0.503 249 L N 1.057 122.381 121.223 0.169 0.000 2.549 249 L HA -0.088 4.252 4.340 -0.000 0.000 0.229 249 L C 2.111 179.095 176.870 0.190 0.000 1.158 249 L CA 0.453 55.438 54.840 0.241 0.000 0.842 249 L CB -0.429 41.688 42.059 0.097 0.000 0.952 249 L HN 0.372 nan 8.230 nan 0.000 0.452 250 I N -4.400 116.173 120.570 0.006 0.000 2.700 250 I HA -0.252 3.918 4.170 -0.000 0.000 0.261 250 I C 1.542 177.538 176.117 -0.200 0.000 1.219 250 I CA 1.414 62.617 61.300 -0.162 0.000 1.463 250 I CB -0.523 37.271 38.000 -0.344 0.000 1.092 250 I HN 0.097 nan 8.210 nan 0.000 0.452 251 Y N 0.424 120.765 120.300 0.069 0.000 2.457 251 Y HA 0.389 4.939 4.550 -0.000 0.000 0.263 251 Y C 0.224 175.876 175.900 -0.414 0.000 1.164 251 Y CA -0.566 57.445 58.100 -0.148 0.000 1.274 251 Y CB -0.128 38.200 38.460 -0.220 0.000 1.097 251 Y HN 0.024 nan 8.280 nan 0.000 0.523 252 F N -2.835 117.229 119.950 0.190 0.000 2.538 252 F HA 0.238 4.765 4.527 -0.000 0.000 0.325 252 F C 0.889 176.784 175.800 0.159 0.000 1.066 252 F CA -1.498 56.623 58.000 0.201 0.000 0.946 252 F CB 0.756 39.864 39.000 0.181 0.000 1.199 252 F HN -0.227 nan 8.300 nan 0.000 0.473 253 Y N 0.501 120.938 120.300 0.228 0.000 2.097 253 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 253 Y C 0.830 176.754 175.900 0.040 0.000 1.152 253 Y CA 1.949 60.081 58.100 0.054 0.000 1.136 253 Y CB 0.177 38.579 38.460 -0.097 0.000 0.975 253 Y HN 0.385 nan 8.280 nan 0.000 0.498 254 D N -1.351 119.162 120.400 0.190 0.000 2.476 254 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 254 D C 0.600 176.972 176.300 0.120 0.000 1.291 254 D CA 0.450 54.520 54.000 0.118 0.000 0.939 254 D CB 1.628 42.601 40.800 0.287 0.000 1.221 254 D HN 0.284 nan 8.370 nan 0.000 0.567 255 A N 2.737 125.586 122.820 0.048 0.000 1.997 255 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 255 A C 1.823 179.378 177.584 -0.049 0.000 1.172 255 A CA 2.176 54.220 52.037 0.011 0.000 0.645 255 A CB -0.282 18.712 19.000 -0.011 0.000 0.813 255 A HN 0.578 nan 8.150 nan 0.000 0.454 256 G N -3.385 105.368 108.800 -0.078 0.000 2.595 256 G HA2 0.206 4.165 3.960 -0.000 0.000 0.213 256 G HA3 0.206 4.165 3.960 -0.000 0.000 0.213 256 G C 1.080 175.621 174.900 -0.599 0.000 1.141 256 G CA 0.863 45.749 45.100 -0.357 0.000 0.806 256 G HN 0.577 nan 8.290 nan 0.000 0.530 257 Y N -1.062 119.252 120.300 0.023 0.000 2.448 257 Y HA 0.347 4.897 4.550 -0.000 0.000 0.257 257 Y C -0.226 175.650 175.900 -0.039 0.000 1.089 257 Y CA -0.641 57.452 58.100 -0.012 0.000 1.245 257 Y CB 1.308 39.791 38.460 0.038 0.000 1.282 257 Y HN 0.022 nan 8.280 nan 0.000 0.529 258 D N 0.534 121.065 120.400 0.219 0.000 2.330 258 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 258 D C -0.248 176.214 176.300 0.270 0.000 1.306 258 D CA -0.241 53.930 54.000 0.285 0.000 0.956 258 D CB 0.666 41.854 40.800 0.647 0.000 1.261 258 D HN 0.157 nan 8.370 nan 0.000 0.544 259 R N 2.443 123.009 120.500 0.111 0.000 2.609 259 R HA 0.181 4.521 4.340 -0.000 0.000 0.326 259 R C 0.995 177.242 176.300 -0.089 0.000 1.090 259 R CA -0.187 55.907 56.100 -0.009 0.000 1.072 259 R CB 0.835 31.057 30.300 -0.131 0.000 1.330 259 R HN 0.260 nan 8.270 nan 0.000 0.572 260 L N -1.032 120.275 121.223 0.141 0.000 2.435 260 L HA 0.244 4.583 4.340 -0.000 0.000 0.195 260 L C 0.071 177.123 176.870 0.304 0.000 1.072 260 L CA 1.058 55.955 54.840 0.094 0.000 0.833 260 L CB 0.244 42.259 42.059 -0.074 0.000 1.081 260 L HN 0.059 nan 8.230 nan 0.000 0.485 261 H N 1.257 120.662 119.070 0.559 0.000 2.620 261 H HA 0.361 4.917 4.556 -0.000 0.000 0.313 261 H C -2.290 173.298 175.328 0.434 0.000 1.075 261 H CA -2.107 54.221 56.048 0.466 0.000 1.397 261 H CB 0.328 30.343 29.762 0.422 0.000 1.446 261 H HN 0.147 nan 8.280 nan 0.000 0.493 262 P HA -0.040 nan 4.420 nan 0.000 0.272 262 P C -0.454 176.920 177.300 0.123 0.000 1.223 262 P CA -0.255 62.772 63.100 -0.121 0.000 0.784 262 P CB 0.748 32.348 31.700 -0.167 0.000 0.923 263 D N -0.191 120.264 120.400 0.092 0.000 2.511 263 D HA 0.118 4.758 4.640 -0.000 0.000 0.276 263 D C 1.014 177.399 176.300 0.142 0.000 1.220 263 D CA -0.327 53.795 54.000 0.204 0.000 1.077 263 D CB -0.973 39.912 40.800 0.142 0.000 1.126 263 D HN 0.134 nan 8.370 nan 0.000 0.583 264 T N -1.032 113.614 114.554 0.153 0.000 2.699 264 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 264 T C 1.582 176.376 174.700 0.157 0.000 1.036 264 T CA 1.901 64.104 62.100 0.173 0.000 1.147 264 T CB -0.305 68.663 68.868 0.166 0.000 0.862 264 T HN 0.470 nan 8.240 nan 0.000 0.446 265 K N 0.326 120.796 120.400 0.118 0.000 2.103 265 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 265 K C 2.470 179.197 176.600 0.211 0.000 1.048 265 K CA 1.465 57.829 56.287 0.129 0.000 0.930 265 K CB -0.471 32.068 32.500 0.066 0.000 0.716 265 K HN 0.381 nan 8.250 nan 0.000 0.444 266 G N 0.266 109.173 108.800 0.178 0.000 2.403 266 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 266 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 266 G C 1.343 176.201 174.900 -0.070 0.000 1.154 266 G CA 0.145 45.246 45.100 0.002 0.000 0.784 266 G HN 0.255 nan 8.290 nan 0.000 0.538 267 Q N 0.133 119.953 119.800 0.034 0.000 2.170 267 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 267 Q C 2.279 178.272 176.000 -0.012 0.000 0.976 267 Q CA 1.417 57.285 55.803 0.109 0.000 0.858 267 Q CB -0.149 28.712 28.738 0.205 0.000 0.907 267 Q HN 0.747 nan 8.270 nan 0.000 0.433 268 E N 0.579 120.640 120.200 -0.232 0.000 2.107 268 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 268 E C 1.099 177.586 176.600 -0.189 0.000 0.982 268 E CA 0.050 56.066 56.400 -0.640 0.000 0.809 268 E CB 0.231 29.476 29.700 -0.759 0.000 0.756 268 E HN 0.092 nan 8.360 nan 0.000 0.459 272 R N 0.992 121.722 120.500 0.384 0.000 2.092 272 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 272 R C 1.947 178.371 176.300 0.206 0.000 1.119 272 R CA 2.706 58.938 56.100 0.220 0.000 0.970 272 R CB -0.850 29.468 30.300 0.030 0.000 0.864 272 R HN 0.534 nan 8.270 nan 0.000 0.440 273 T N 0.981 115.618 114.554 0.139 0.000 2.737 273 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 273 T C 0.687 175.503 174.700 0.194 0.000 1.038 273 T CA 0.712 62.886 62.100 0.124 0.000 1.144 273 T CB -0.264 68.586 68.868 -0.029 0.000 0.866 273 T HN 0.020 nan 8.240 nan 0.000 0.434 277 Q N 0.902 120.769 119.800 0.111 0.000 2.172 277 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 277 Q C 1.830 177.814 176.000 -0.027 0.000 0.964 277 Q CA 1.159 56.995 55.803 0.053 0.000 0.855 277 Q CB 0.177 28.953 28.738 0.062 0.000 0.918 277 Q HN 0.526 nan 8.270 nan 0.000 0.444 278 L N 0.385 121.528 121.223 -0.132 0.000 2.478 278 L HA -0.030 4.310 4.340 -0.000 0.000 0.223 278 L C 2.180 178.975 176.870 -0.124 0.000 1.140 278 L CA 0.065 54.730 54.840 -0.291 0.000 0.842 278 L CB -0.241 41.296 42.059 -0.870 0.000 0.953 278 L HN 0.178 nan 8.230 nan 0.000 0.452 279 L N 0.022 121.154 121.223 -0.152 0.000 2.265 279 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 279 L C 2.447 179.287 176.870 -0.050 0.000 1.117 279 L CA 0.964 55.654 54.840 -0.251 0.000 0.782 279 L CB -0.153 41.804 42.059 -0.169 0.000 0.914 279 L HN 0.293 nan 8.230 nan 0.000 0.441 280 A N -0.816 122.018 122.820 0.023 0.000 2.208 280 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 280 A C 0.719 178.374 177.584 0.119 0.000 1.161 280 A CA 0.156 52.231 52.037 0.063 0.000 0.782 280 A CB -0.070 18.967 19.000 0.061 0.000 0.816 280 A HN 0.325 nan 8.150 nan 0.000 0.477 281 L N 1.245 122.591 121.223 0.204 0.000 2.362 281 L HA 0.403 4.742 4.340 -0.000 0.000 0.275 281 L C -2.508 174.535 176.870 0.288 0.000 0.998 281 L CA -2.320 52.690 54.840 0.283 0.000 0.820 281 L CB 2.561 44.850 42.059 0.382 0.000 1.270 281 L HN 0.008 nan 8.230 nan 0.000 0.415 282 P HA 0.195 nan 4.420 nan 0.000 0.276 282 P C -0.065 176.943 177.300 -0.488 0.000 1.252 282 P CA -0.371 62.645 63.100 -0.139 0.000 0.802 282 P CB 2.470 34.111 31.700 -0.098 0.000 1.035 283 V N 0.084 119.562 119.914 -0.728 0.000 2.948 283 V HA 0.195 4.315 4.120 -0.000 0.000 0.234 283 V C 1.150 176.658 176.094 -0.976 0.000 1.205 283 V CA 0.945 62.676 62.300 -0.949 0.000 1.234 283 V CB -0.694 30.546 31.823 -0.972 0.000 1.020 283 V HN 0.637 nan 8.190 nan 0.000 0.491 284 A N 0.679 123.108 122.820 -0.652 0.000 2.354 284 A HA 0.626 4.946 4.320 -0.000 0.000 0.281 284 A C -0.612 176.696 177.584 -0.459 0.000 1.174 284 A CA -0.031 51.729 52.037 -0.462 0.000 0.828 284 A CB -0.348 18.512 19.000 -0.234 0.000 1.099 284 A HN 0.230 nan 8.150 nan 0.000 0.516 285 F N 0.000 119.919 119.950 -0.052 0.000 2.286 285 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 285 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 285 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 285 F HN 0.000 nan 8.300 nan 0.000 0.574