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 2zou_1_B DATA FIRST_RESID 43 DATA SEQUENCE YcSRILRAQG TRREGYTEFS LRVEGDPDFY KPGTSYRVTL SAXXPSYFRG DATA SEQUENCE FTLIALRENR EGDKEEDHAG TFQIIDEEET QFMSNcPVAV TESTPRRRTR DATA SEQUENCE IQVFWIAPPA GTGcVILKAS IVQKRIIYFQ DEGSLTKKLc EQ 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 43 Y HA 0.000 nan 4.550 nan 0.000 0.201 43 Y C 0.000 175.888 175.900 -0.019 0.000 1.272 43 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 43 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 44 c N -0.721 117.983 118.600 0.173 0.000 4.784 44 c HA -0.303 4.266 4.570 -0.003 0.000 0.261 44 c C 2.253 176.403 174.090 0.099 0.000 1.492 44 c CA 1.004 57.395 56.329 0.102 0.000 1.622 44 c CB -2.389 40.162 42.510 0.069 0.000 1.855 44 c HN 1.037 nan 8.230 nan 0.000 0.662 45 S N 0.872 116.621 115.700 0.083 0.000 2.440 45 S HA -0.069 4.400 4.470 -0.003 0.000 0.238 45 S C 1.533 176.167 174.600 0.057 0.000 1.010 45 S CA 2.031 60.266 58.200 0.058 0.000 0.972 45 S CB -0.456 62.765 63.200 0.036 0.000 0.774 45 S HN 1.232 nan 8.310 nan 0.000 0.501 46 R N 0.344 120.884 120.500 0.066 0.000 2.472 46 R HA 0.573 4.911 4.340 -0.003 0.000 0.279 46 R C 1.572 177.920 176.300 0.079 0.000 0.953 46 R CA 0.395 56.532 56.100 0.062 0.000 1.088 46 R CB -1.233 29.099 30.300 0.053 0.000 1.197 46 R HN 0.631 nan 8.270 nan 0.000 0.536 47 I N -0.055 120.575 120.570 0.101 0.000 2.614 47 I HA -0.055 4.114 4.170 -0.003 0.000 0.258 47 I C 1.108 177.330 176.117 0.176 0.000 1.189 47 I CA 1.310 62.696 61.300 0.143 0.000 1.462 47 I CB 0.356 38.453 38.000 0.162 0.000 1.092 47 I HN 0.336 nan 8.210 nan 0.000 0.442 48 L N -0.110 121.188 121.223 0.125 0.000 2.667 48 L HA 0.154 4.492 4.340 -0.003 0.000 0.232 48 L C 2.757 179.662 176.870 0.059 0.000 1.138 48 L CA 0.101 55.011 54.840 0.117 0.000 0.921 48 L CB -0.605 41.499 42.059 0.076 0.000 1.180 48 L HN 0.110 nan 8.230 nan 0.000 0.487 49 R N 1.167 121.700 120.500 0.055 0.000 2.091 49 R HA -0.002 4.337 4.340 -0.003 0.000 0.238 49 R C 1.995 178.304 176.300 0.015 0.000 1.136 49 R CA 1.684 57.801 56.100 0.028 0.000 0.959 49 R CB -1.226 29.093 30.300 0.033 0.000 0.856 49 R HN 0.429 nan 8.270 nan 0.000 0.437 50 A N 0.417 123.257 122.820 0.034 0.000 2.337 50 A HA 0.244 4.562 4.320 -0.003 0.000 0.227 50 A C 0.320 177.919 177.584 0.024 0.000 1.259 50 A CA -0.265 51.796 52.037 0.040 0.000 0.870 50 A CB 0.206 19.243 19.000 0.060 0.000 0.927 50 A HN 0.525 nan 8.150 nan 0.000 0.497 51 Q N 0.149 119.902 119.800 -0.079 0.000 2.243 51 Q HA 0.512 4.851 4.340 -0.003 0.000 0.252 51 Q C 0.305 175.915 176.000 -0.650 0.000 0.909 51 Q CA 0.251 55.846 55.803 -0.346 0.000 0.922 51 Q CB 1.702 30.374 28.738 -0.109 0.000 1.215 51 Q HN 0.375 nan 8.270 nan 0.000 0.427 52 G N -0.058 107.796 108.800 -1.576 0.000 3.075 52 G HA2 0.377 4.335 3.960 -0.003 0.000 0.253 52 G HA3 0.377 4.335 3.960 -0.003 0.000 0.253 52 G C 0.547 175.083 174.900 -0.607 0.000 1.353 52 G CA -0.094 44.447 45.100 -0.932 0.000 1.051 52 G HN 0.553 nan 8.290 nan 0.000 0.553 53 T N -2.417 112.011 114.554 -0.210 0.000 3.057 53 T HA 0.147 4.495 4.350 -0.003 0.000 0.254 53 T C 1.217 175.952 174.700 0.058 0.000 1.094 53 T CA -0.099 61.966 62.100 -0.058 0.000 1.088 53 T CB 0.034 68.888 68.868 -0.023 0.000 0.934 53 T HN 0.398 nan 8.240 nan 0.000 0.497 54 R N 1.961 122.571 120.500 0.185 0.000 2.538 54 R HA 0.125 4.463 4.340 -0.003 0.000 0.282 54 R C -0.600 175.815 176.300 0.192 0.000 1.009 54 R CA -0.105 56.112 56.100 0.195 0.000 1.063 54 R CB 0.320 30.746 30.300 0.209 0.000 0.945 54 R HN 0.089 nan 8.270 nan 0.000 0.414 55 R N 3.958 124.519 120.500 0.101 0.000 2.360 55 R HA 0.170 4.509 4.340 -0.003 0.000 0.318 55 R C -0.862 175.463 176.300 0.043 0.000 0.950 55 R CA -0.413 55.731 56.100 0.073 0.000 0.837 55 R CB 1.653 31.983 30.300 0.050 0.000 1.165 55 R HN 0.698 nan 8.270 nan 0.000 0.458 56 E N 1.802 122.016 120.200 0.024 0.000 2.400 56 E HA 0.178 4.526 4.350 -0.003 0.000 0.232 56 E C 0.932 177.522 176.600 -0.017 0.000 0.988 56 E CA -0.385 56.022 56.400 0.011 0.000 0.823 56 E CB 1.321 31.021 29.700 0.001 0.000 1.246 56 E HN 0.778 nan 8.360 nan 0.000 0.441 57 G N 1.994 110.772 108.800 -0.036 0.000 2.739 57 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.216 57 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.216 57 G C 0.118 174.858 174.900 -0.266 0.000 1.298 57 G CA 0.837 45.828 45.100 -0.181 0.000 0.804 57 G HN 0.386 nan 8.290 nan 0.000 0.623 58 Y N 1.235 121.545 120.300 0.017 0.000 2.328 58 Y HA 0.518 5.061 4.550 -0.011 0.000 0.337 58 Y C 0.888 176.795 175.900 0.011 0.000 1.008 58 Y CA -0.225 57.882 58.100 0.012 0.000 1.129 58 Y CB 1.794 40.255 38.460 0.002 0.000 1.185 58 Y HN 0.386 nan 8.280 nan 0.000 0.476 59 T N -2.246 112.396 114.554 0.146 0.000 2.693 59 T HA 0.223 4.572 4.350 -0.003 0.000 0.278 59 T C 0.612 175.321 174.700 0.014 0.000 0.994 59 T CA -0.839 61.316 62.100 0.092 0.000 1.033 59 T CB 1.399 70.363 68.868 0.159 0.000 1.342 59 T HN 0.573 nan 8.240 nan 0.000 0.538 60 E N -0.034 120.078 120.200 -0.146 0.000 2.502 60 E HA 0.106 4.454 4.350 -0.003 0.000 0.194 60 E C -0.763 175.508 176.600 -0.549 0.000 1.062 60 E CA 0.014 56.192 56.400 -0.371 0.000 0.867 60 E CB -0.349 29.054 29.700 -0.494 0.000 0.888 60 E HN 0.581 nan 8.360 nan 0.000 0.510 61 F N 1.017 120.956 119.950 -0.018 0.000 2.450 61 F HA 0.418 4.950 4.527 0.008 0.000 0.332 61 F C 0.320 176.093 175.800 -0.046 0.000 1.093 61 F CA -1.091 56.886 58.000 -0.039 0.000 1.003 61 F CB 2.095 41.041 39.000 -0.090 0.000 1.151 61 F HN -0.221 nan 8.300 nan 0.000 0.474 62 S N 3.783 119.552 115.700 0.116 0.000 2.594 62 S HA 0.580 5.049 4.470 -0.003 0.000 0.296 62 S C -1.323 173.281 174.600 0.005 0.000 1.124 62 S CA -0.634 57.596 58.200 0.051 0.000 1.011 62 S CB 0.819 64.043 63.200 0.040 0.000 1.016 62 S HN 0.694 nan 8.310 nan 0.000 0.485 63 L N 6.214 127.430 121.223 -0.012 0.000 2.264 63 L HA 0.689 5.028 4.340 -0.003 0.000 0.289 63 L C -0.453 176.411 176.870 -0.010 0.000 1.044 63 L CA -0.438 54.382 54.840 -0.033 0.000 0.807 63 L CB 0.351 42.384 42.059 -0.044 0.000 1.192 63 L HN 0.653 nan 8.230 nan 0.000 0.425 64 R N 3.750 124.249 120.500 -0.002 0.000 2.837 64 R HA 0.611 4.950 4.340 -0.003 0.000 0.271 64 R C -1.480 174.837 176.300 0.028 0.000 0.993 64 R CA -0.851 55.257 56.100 0.014 0.000 0.931 64 R CB 2.278 32.592 30.300 0.024 0.000 1.206 64 R HN 0.368 nan 8.270 nan 0.000 0.474 65 V N 1.766 121.703 119.914 0.038 0.000 2.384 65 V HA 0.219 4.337 4.120 -0.003 0.000 0.287 65 V C 0.314 176.470 176.094 0.103 0.000 1.020 65 V CA -0.783 61.567 62.300 0.083 0.000 0.850 65 V CB 1.529 33.384 31.823 0.054 0.000 0.987 65 V HN 0.584 nan 8.190 nan 0.000 0.436 66 E N 2.972 123.252 120.200 0.132 0.000 2.414 66 E HA 0.332 4.680 4.350 -0.003 0.000 0.263 66 E C 1.230 177.908 176.600 0.130 0.000 1.000 66 E CA 0.995 57.464 56.400 0.115 0.000 0.914 66 E CB 0.672 30.443 29.700 0.117 0.000 0.948 66 E HN 1.083 nan 8.360 nan 0.000 0.444 67 G N 3.536 112.389 108.800 0.089 0.000 2.175 67 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.244 67 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.244 67 G C -0.083 174.852 174.900 0.057 0.000 0.982 67 G CA -0.081 45.066 45.100 0.079 0.000 0.641 67 G HN 0.766 nan 8.290 nan 0.000 0.527 68 D N 0.423 120.854 120.400 0.052 0.000 2.740 68 D HA -0.126 4.513 4.640 -0.003 0.000 0.231 68 D C -1.386 174.909 176.300 -0.007 0.000 1.194 68 D CA 1.461 55.474 54.000 0.022 0.000 0.673 68 D CB -1.092 39.718 40.800 0.017 0.000 0.995 68 D HN 0.642 nan 8.370 nan 0.000 0.411 69 P HA 0.104 nan 4.420 nan 0.000 0.271 69 P C 0.561 177.778 177.300 -0.139 0.000 1.216 69 P CA -0.133 62.904 63.100 -0.105 0.000 0.776 69 P CB 0.950 32.598 31.700 -0.088 0.000 0.881 70 D N 0.766 121.028 120.400 -0.229 0.000 2.323 70 D HA 0.097 4.735 4.640 -0.003 0.000 0.209 70 D C 0.534 176.865 176.300 0.052 0.000 0.973 70 D CA 1.111 55.067 54.000 -0.073 0.000 0.874 70 D CB -0.097 40.719 40.800 0.027 0.000 0.930 70 D HN 0.460 nan 8.370 nan 0.000 0.521 71 F N -1.388 118.573 119.950 0.017 0.000 2.773 71 F HA 0.412 4.940 4.527 0.002 0.000 0.314 71 F C -1.264 174.563 175.800 0.046 0.000 1.160 71 F CA -2.029 55.963 58.000 -0.015 0.000 0.920 71 F CB 0.447 39.407 39.000 -0.067 0.000 1.323 71 F HN -0.183 nan 8.300 nan 0.000 0.457 72 Y N -0.055 120.430 120.300 0.309 0.000 2.419 72 Y HA 0.815 5.362 4.550 -0.005 0.000 0.328 72 Y C -1.070 175.095 175.900 0.441 0.000 1.162 72 Y CA -1.346 56.913 58.100 0.264 0.000 1.174 72 Y CB 1.482 40.072 38.460 0.217 0.000 1.228 72 Y HN 0.581 nan 8.280 nan 0.000 0.473 73 K N 4.391 125.188 120.400 0.663 0.000 2.307 73 K HA 0.384 4.702 4.320 -0.003 0.000 0.263 73 K C -2.838 174.007 176.600 0.409 0.000 0.973 73 K CA -2.012 54.540 56.287 0.442 0.000 0.846 73 K CB 1.448 34.148 32.500 0.333 0.000 1.100 73 K HN 0.431 nan 8.250 nan 0.000 0.438 74 P HA -0.141 nan 4.420 nan 0.000 0.261 74 P C 0.750 178.090 177.300 0.066 0.000 1.165 74 P CA 1.279 64.497 63.100 0.196 0.000 0.759 74 P CB 0.468 32.253 31.700 0.143 0.000 0.772 75 G N 1.785 110.565 108.800 -0.034 0.000 2.234 75 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.260 75 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.260 75 G C 0.394 175.223 174.900 -0.118 0.000 0.987 75 G CA 0.228 45.276 45.100 -0.087 0.000 0.625 75 G HN 0.601 nan 8.290 nan 0.000 0.532 76 T N 1.238 115.740 114.554 -0.087 0.000 2.884 76 T HA 0.495 4.843 4.350 -0.003 0.000 0.298 76 T C 0.503 174.988 174.700 -0.360 0.000 0.998 76 T CA 0.811 62.773 62.100 -0.231 0.000 1.124 76 T CB 1.569 70.289 68.868 -0.247 0.000 0.931 76 T HN 0.518 nan 8.240 nan 0.000 0.531 77 S N 2.406 117.859 115.700 -0.411 0.000 2.513 77 S HA 0.490 4.958 4.470 -0.003 0.000 0.276 77 S C -1.311 173.063 174.600 -0.377 0.000 1.254 77 S CA -0.609 57.401 58.200 -0.318 0.000 1.053 77 S CB -0.029 62.937 63.200 -0.392 0.000 0.958 77 S HN 0.514 nan 8.310 nan 0.000 0.491 78 Y N 2.412 122.852 120.300 0.233 0.000 2.446 78 Y HA 0.480 5.027 4.550 -0.005 0.000 0.345 78 Y C 0.429 176.611 175.900 0.470 0.000 0.984 78 Y CA -0.963 57.333 58.100 0.328 0.000 1.058 78 Y CB 1.274 39.953 38.460 0.365 0.000 1.220 78 Y HN 0.562 nan 8.280 nan 0.000 0.455 79 R N 2.331 123.145 120.500 0.523 0.000 2.202 79 R HA 0.592 4.930 4.340 -0.003 0.000 0.334 79 R C -1.621 174.826 176.300 0.245 0.000 1.036 79 R CA -0.353 55.953 56.100 0.344 0.000 0.878 79 R CB 0.445 30.866 30.300 0.201 0.000 1.067 79 R HN 0.570 nan 8.270 nan 0.000 0.457 80 V N 4.255 124.295 119.914 0.211 0.000 2.435 80 V HA 0.359 4.478 4.120 -0.003 0.000 0.290 80 V C 0.156 176.278 176.094 0.047 0.000 1.030 80 V CA -0.584 61.807 62.300 0.152 0.000 0.881 80 V CB 1.674 33.632 31.823 0.224 0.000 0.983 80 V HN 0.949 nan 8.190 nan 0.000 0.445 81 T N 2.918 117.481 114.554 0.016 0.000 2.863 81 T HA 0.779 5.127 4.350 -0.003 0.000 0.285 81 T C -1.070 173.597 174.700 -0.055 0.000 1.009 81 T CA -0.732 61.353 62.100 -0.024 0.000 0.989 81 T CB 1.830 70.697 68.868 -0.002 0.000 1.004 81 T HN 0.441 nan 8.240 nan 0.000 0.455 82 L N 2.763 123.924 121.223 -0.103 0.000 2.349 82 L HA 0.793 5.131 4.340 -0.003 0.000 0.278 82 L C -0.524 176.328 176.870 -0.031 0.000 0.996 82 L CA -0.049 54.686 54.840 -0.175 0.000 0.825 82 L CB 1.802 43.601 42.059 -0.433 0.000 1.243 82 L HN 1.098 nan 8.230 nan 0.000 0.412 83 S N 3.553 119.291 115.700 0.063 0.000 2.546 83 S HA 1.020 5.488 4.470 -0.003 0.000 0.274 83 S C -0.642 174.141 174.600 0.306 0.000 1.121 83 S CA -0.232 58.102 58.200 0.225 0.000 0.887 83 S CB 1.688 64.953 63.200 0.108 0.000 1.094 83 S HN 1.050 nan 8.310 nan 0.000 0.474 88 S N 1.034 116.761 115.700 0.046 0.000 2.593 88 S HA 0.587 5.056 4.470 -0.003 0.000 0.269 88 S C -0.299 174.386 174.600 0.142 0.000 1.334 88 S CA -0.080 58.109 58.200 -0.018 0.000 1.015 88 S CB 0.289 63.380 63.200 -0.182 0.000 0.912 88 S HN 0.265 nan 8.310 nan 0.000 0.541 89 Y N 0.138 120.543 120.300 0.175 0.000 2.725 89 Y HA 0.724 5.272 4.550 -0.004 0.000 0.333 89 Y C -1.240 174.854 175.900 0.323 0.000 1.242 89 Y CA -1.827 56.349 58.100 0.127 0.000 1.059 89 Y CB 0.537 38.980 38.460 -0.030 0.000 1.306 89 Y HN 0.606 nan 8.280 nan 0.000 0.454 90 F N -0.931 119.216 119.950 0.328 0.000 2.593 90 F HA 0.835 5.354 4.527 -0.013 0.000 0.320 90 F C 0.157 176.098 175.800 0.236 0.000 1.060 90 F CA -1.386 56.688 58.000 0.123 0.000 0.940 90 F CB 2.238 41.163 39.000 -0.124 0.000 1.268 90 F HN 0.553 nan 8.300 nan 0.000 0.475 91 R N 0.670 121.374 120.500 0.341 0.000 2.369 91 R HA 0.453 4.791 4.340 -0.003 0.000 0.210 91 R C 0.118 176.549 176.300 0.219 0.000 0.881 91 R CA 0.144 56.380 56.100 0.226 0.000 1.031 91 R CB 1.314 31.718 30.300 0.174 0.000 1.184 91 R HN 0.908 nan 8.270 nan 0.000 0.581 92 G N 1.190 110.143 108.800 0.255 0.000 2.706 92 G HA2 0.565 4.523 3.960 -0.003 0.000 0.297 92 G HA3 0.565 4.523 3.960 -0.003 0.000 0.297 92 G C -1.226 173.788 174.900 0.190 0.000 1.403 92 G CA -0.594 44.569 45.100 0.106 0.000 0.954 92 G HN 0.097 nan 8.290 nan 0.000 0.500 93 F N -1.368 118.571 119.950 -0.018 0.000 2.693 93 F HA 0.856 5.387 4.527 0.007 0.000 0.309 93 F C -0.717 175.029 175.800 -0.089 0.000 1.129 93 F CA -1.272 56.651 58.000 -0.129 0.000 0.948 93 F CB 1.632 40.504 39.000 -0.213 0.000 1.315 93 F HN 0.475 nan 8.300 nan 0.000 0.447 94 T N 2.921 117.512 114.554 0.062 0.000 2.921 94 T HA 0.699 5.048 4.350 -0.003 0.000 0.297 94 T C -1.113 173.736 174.700 0.250 0.000 1.013 94 T CA -0.604 61.566 62.100 0.117 0.000 0.990 94 T CB 1.631 70.599 68.868 0.167 0.000 1.023 94 T HN 0.678 nan 8.240 nan 0.000 0.447 95 L N 4.730 126.064 121.223 0.185 0.000 2.362 95 L HA 0.768 5.106 4.340 -0.003 0.000 0.275 95 L C -0.328 176.602 176.870 0.100 0.000 0.998 95 L CA -1.115 53.781 54.840 0.092 0.000 0.820 95 L CB 1.515 43.473 42.059 -0.168 0.000 1.270 95 L HN 0.643 nan 8.230 nan 0.000 0.415 96 I N -0.037 120.654 120.570 0.202 0.000 2.934 96 I HA 0.980 5.149 4.170 -0.003 0.000 0.306 96 I C -0.922 175.351 176.117 0.261 0.000 1.110 96 I CA -0.885 60.595 61.300 0.299 0.000 1.019 96 I CB 2.495 40.511 38.000 0.026 0.000 1.227 96 I HN 0.589 nan 8.210 nan 0.000 0.434 97 A N 5.620 128.574 122.820 0.223 0.000 2.357 97 A HA 0.807 5.126 4.320 -0.003 0.000 0.295 97 A C -1.060 176.453 177.584 -0.118 0.000 1.121 97 A CA -0.493 51.488 52.037 -0.094 0.000 0.742 97 A CB 0.933 19.714 19.000 -0.365 0.000 1.181 97 A HN 0.699 nan 8.150 nan 0.000 0.454 98 L N 2.124 123.232 121.223 -0.192 0.000 2.342 98 L HA 0.559 4.898 4.340 -0.003 0.000 0.271 98 L C 0.433 177.232 176.870 -0.118 0.000 1.008 98 L CA -0.950 53.759 54.840 -0.218 0.000 0.818 98 L CB 1.905 43.794 42.059 -0.283 0.000 1.296 98 L HN 0.741 nan 8.230 nan 0.000 0.427 99 R N 1.456 121.908 120.500 -0.079 0.000 2.570 99 R HA 0.025 4.364 4.340 -0.003 0.000 0.277 99 R C 0.048 176.322 176.300 -0.043 0.000 1.039 99 R CA -0.100 55.983 56.100 -0.028 0.000 1.065 99 R CB 0.524 30.820 30.300 -0.007 0.000 0.964 99 R HN 0.550 nan 8.270 nan 0.000 0.428 100 E N 2.234 122.423 120.200 -0.018 0.000 2.452 100 E HA -0.180 4.168 4.350 -0.003 0.000 0.261 100 E C -0.246 176.338 176.600 -0.027 0.000 0.987 100 E CA 0.584 56.969 56.400 -0.025 0.000 0.926 100 E CB 0.235 29.933 29.700 -0.003 0.000 0.934 100 E HN 0.649 nan 8.360 nan 0.000 0.452 101 N N 1.235 119.914 118.700 -0.036 0.000 2.965 101 N HA -0.206 4.532 4.740 -0.003 0.000 0.232 101 N C -0.807 174.679 175.510 -0.040 0.000 0.913 101 N CA 0.819 53.850 53.050 -0.031 0.000 0.981 101 N CB -0.632 37.845 38.487 -0.017 0.000 1.077 101 N HN 0.472 nan 8.380 nan 0.000 0.589 102 R N 0.787 121.252 120.500 -0.058 0.000 2.536 102 R HA 0.306 4.645 4.340 -0.003 0.000 0.279 102 R C 0.564 176.803 176.300 -0.101 0.000 1.001 102 R CA -0.457 55.602 56.100 -0.068 0.000 1.027 102 R CB 0.791 31.049 30.300 -0.070 0.000 1.096 102 R HN 0.271 nan 8.270 nan 0.000 0.502 103 E N 0.298 120.446 120.200 -0.087 0.000 2.216 103 E HA 0.077 4.425 4.350 -0.003 0.000 0.192 103 E C 0.812 177.325 176.600 -0.145 0.000 0.973 103 E CA 0.670 57.013 56.400 -0.095 0.000 0.851 103 E CB 0.376 30.049 29.700 -0.046 0.000 0.804 103 E HN 0.986 nan 8.360 nan 0.000 0.477 104 G N 1.916 110.636 108.800 -0.135 0.000 2.184 104 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.206 104 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.206 104 G C 0.577 175.550 174.900 0.123 0.000 0.995 104 G CA 0.379 45.392 45.100 -0.144 0.000 0.651 104 G HN 0.358 nan 8.290 nan 0.000 0.511 105 D N 0.154 120.594 120.400 0.067 0.000 2.349 105 D HA 0.156 4.794 4.640 -0.003 0.000 0.224 105 D C 0.581 176.938 176.300 0.096 0.000 1.029 105 D CA 0.460 54.513 54.000 0.088 0.000 0.879 105 D CB 0.286 41.117 40.800 0.051 0.000 0.906 105 D HN 0.251 nan 8.370 nan 0.000 0.528 106 K N 0.635 121.104 120.400 0.115 0.000 2.371 106 K HA 0.172 4.491 4.320 -0.003 0.000 0.251 106 K C 0.591 177.302 176.600 0.184 0.000 0.934 106 K CA -0.567 55.786 56.287 0.110 0.000 0.798 106 K CB 2.608 35.150 32.500 0.069 0.000 1.204 106 K HN -0.096 nan 8.250 nan 0.000 0.427 107 E N 1.998 122.281 120.200 0.138 0.000 2.118 107 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 107 E C 1.163 177.865 176.600 0.170 0.000 0.992 107 E CA 1.405 57.880 56.400 0.125 0.000 0.804 107 E CB 0.422 30.178 29.700 0.092 0.000 0.741 107 E HN 0.567 nan 8.360 nan 0.000 0.458 108 E N 0.571 120.842 120.200 0.120 0.000 2.401 108 E HA -0.216 4.132 4.350 -0.003 0.000 0.199 108 E C 0.843 177.498 176.600 0.092 0.000 1.023 108 E CA 1.049 57.503 56.400 0.090 0.000 0.859 108 E CB -0.109 29.623 29.700 0.054 0.000 0.780 108 E HN 0.290 nan 8.360 nan 0.000 0.523 109 D N 0.811 121.280 120.400 0.115 0.000 2.219 109 D HA -0.057 4.582 4.640 -0.003 0.000 0.205 109 D C 0.338 176.604 176.300 -0.057 0.000 0.970 109 D CA 0.710 54.714 54.000 0.006 0.000 0.851 109 D CB -0.241 40.517 40.800 -0.070 0.000 0.943 109 D HN 0.400 nan 8.370 nan 0.000 0.488 110 H N -0.005 119.072 119.070 0.011 0.000 2.580 110 H HA 0.527 5.082 4.556 -0.003 0.000 0.322 110 H C -0.112 175.233 175.328 0.029 0.000 1.082 110 H CA -0.347 55.714 56.048 0.023 0.000 1.383 110 H CB 1.334 31.121 29.762 0.042 0.000 1.450 110 H HN -0.066 nan 8.280 nan 0.000 0.505 111 A N 2.600 125.495 122.820 0.126 0.000 2.350 111 A HA 0.634 4.952 4.320 -0.003 0.000 0.324 111 A C 0.616 178.309 177.584 0.183 0.000 1.118 111 A CA 0.067 52.171 52.037 0.112 0.000 0.783 111 A CB 1.146 20.203 19.000 0.095 0.000 1.236 111 A HN 0.960 nan 8.150 nan 0.000 0.457 112 G N 0.463 109.257 108.800 -0.010 0.000 2.697 112 G HA2 0.114 4.072 3.960 -0.003 0.000 0.240 112 G HA3 0.114 4.072 3.960 -0.003 0.000 0.240 112 G C -0.179 174.574 174.900 -0.244 0.000 1.346 112 G CA 0.020 44.939 45.100 -0.301 0.000 0.887 112 G HN 1.667 nan 8.290 nan 0.000 0.569 113 T N 0.611 114.886 114.554 -0.465 0.000 3.011 113 T HA 0.537 4.885 4.350 -0.003 0.000 0.303 113 T C -0.522 174.128 174.700 -0.084 0.000 0.997 113 T CA -0.364 61.618 62.100 -0.197 0.000 1.007 113 T CB 1.025 69.804 68.868 -0.149 0.000 1.017 113 T HN 0.553 nan 8.240 nan 0.000 0.443 114 F N 2.553 122.693 119.950 0.316 0.000 2.418 114 F HA 0.437 4.961 4.527 -0.005 0.000 0.341 114 F C 0.902 176.982 175.800 0.466 0.000 1.120 114 F CA -0.480 57.788 58.000 0.445 0.000 1.232 114 F CB 0.858 40.170 39.000 0.520 0.000 1.175 114 F HN 0.396 nan 8.300 nan 0.000 0.569 115 Q N 3.636 123.814 119.800 0.631 0.000 2.321 115 Q HA 0.379 4.717 4.340 -0.003 0.000 0.270 115 Q C -1.239 174.949 176.000 0.313 0.000 1.032 115 Q CA -0.889 55.204 55.803 0.483 0.000 0.784 115 Q CB 1.400 30.384 28.738 0.411 0.000 1.264 115 Q HN 0.442 nan 8.270 nan 0.000 0.448 116 I N 5.593 126.227 120.570 0.106 0.000 2.618 116 I HA -0.039 4.129 4.170 -0.003 0.000 0.284 116 I C 1.160 177.292 176.117 0.025 0.000 1.146 116 I CA 0.642 61.907 61.300 -0.059 0.000 1.425 116 I CB 0.465 38.327 38.000 -0.230 0.000 1.383 116 I HN 0.852 nan 8.210 nan 0.000 0.562 117 I N 3.481 124.021 120.570 -0.050 0.000 2.810 117 I HA 0.014 4.182 4.170 -0.003 0.000 0.262 117 I C 0.117 176.210 176.117 -0.039 0.000 1.131 117 I CA 0.743 62.003 61.300 -0.067 0.000 1.453 117 I CB 0.228 38.083 38.000 -0.241 0.000 1.161 117 I HN 0.468 nan 8.210 nan 0.000 0.444 118 D N 1.666 122.035 120.400 -0.052 0.000 2.438 118 D HA 0.084 4.722 4.640 -0.003 0.000 0.257 118 D C 0.540 176.821 176.300 -0.031 0.000 1.148 118 D CA -0.002 53.978 54.000 -0.032 0.000 0.902 118 D CB 1.062 41.843 40.800 -0.031 0.000 1.062 118 D HN 0.405 nan 8.370 nan 0.000 0.518 119 E N 0.817 121.000 120.200 -0.028 0.000 2.338 119 E HA -0.143 4.206 4.350 -0.003 0.000 0.197 119 E C 0.562 177.148 176.600 -0.023 0.000 1.007 119 E CA 0.761 57.139 56.400 -0.036 0.000 0.849 119 E CB 0.200 29.883 29.700 -0.027 0.000 0.774 119 E HN 0.145 nan 8.360 nan 0.000 0.506 120 E N 0.729 120.922 120.200 -0.013 0.000 2.427 120 E HA -0.070 4.278 4.350 -0.003 0.000 0.196 120 E C 1.162 177.764 176.600 0.003 0.000 1.028 120 E CA 0.566 56.961 56.400 -0.007 0.000 0.864 120 E CB 0.267 29.963 29.700 -0.007 0.000 0.813 120 E HN 0.454 nan 8.360 nan 0.000 0.514 121 E N -0.049 120.161 120.200 0.016 0.000 2.421 121 E HA 0.055 4.403 4.350 -0.003 0.000 0.209 121 E C 0.887 177.562 176.600 0.124 0.000 0.871 121 E CA 0.551 56.991 56.400 0.066 0.000 1.064 121 E CB 0.784 30.522 29.700 0.064 0.000 1.075 121 E HN 0.192 nan 8.360 nan 0.000 0.513 122 T N -0.420 114.166 114.554 0.054 0.000 2.896 122 T HA 0.642 4.990 4.350 -0.003 0.000 0.297 122 T C -0.604 174.033 174.700 -0.106 0.000 1.108 122 T CA -0.896 61.226 62.100 0.037 0.000 1.004 122 T CB 2.682 71.587 68.868 0.063 0.000 1.159 122 T HN 0.031 nan 8.240 nan 0.000 0.499 123 Q N 0.627 120.324 119.800 -0.172 0.000 2.575 123 Q HA 0.590 4.928 4.340 -0.003 0.000 0.290 123 Q C -1.683 174.157 176.000 -0.266 0.000 0.963 123 Q CA -1.129 54.528 55.803 -0.244 0.000 0.783 123 Q CB 0.908 29.576 28.738 -0.117 0.000 1.467 123 Q HN 0.502 nan 8.270 nan 0.000 0.402 124 F N 1.310 121.252 119.950 -0.013 0.000 2.471 124 F HA 0.262 4.787 4.527 -0.002 0.000 0.353 124 F C 0.910 176.679 175.800 -0.052 0.000 1.113 124 F CA -0.455 57.529 58.000 -0.026 0.000 1.262 124 F CB 0.614 39.600 39.000 -0.024 0.000 1.146 124 F HN 0.576 nan 8.300 nan 0.000 0.578 125 M N 2.188 121.876 119.600 0.146 0.000 2.246 125 M HA 0.022 4.500 4.480 -0.003 0.000 0.350 125 M C 1.112 177.425 176.300 0.022 0.000 1.406 125 M CA 0.247 55.576 55.300 0.049 0.000 1.089 125 M CB 0.643 33.268 32.600 0.042 0.000 1.782 125 M HN 0.747 nan 8.290 nan 0.000 0.457 126 S N 2.518 118.228 115.700 0.016 0.000 2.382 126 S HA -0.131 4.338 4.470 -0.003 0.000 0.228 126 S C 1.212 175.815 174.600 0.005 0.000 1.027 126 S CA 1.762 59.967 58.200 0.009 0.000 0.991 126 S CB -0.331 62.885 63.200 0.026 0.000 0.823 126 S HN 0.904 nan 8.310 nan 0.000 0.469 127 N N -0.295 118.428 118.700 0.039 0.000 2.235 127 N HA 0.091 4.830 4.740 -0.003 0.000 0.209 127 N C -0.285 175.282 175.510 0.093 0.000 1.122 127 N CA -0.140 52.979 53.050 0.116 0.000 0.845 127 N CB -0.129 38.426 38.487 0.114 0.000 1.004 127 N HN 0.307 nan 8.380 nan 0.000 0.499 128 c N 1.043 119.618 118.600 -0.041 0.000 3.355 128 c HA 0.429 4.997 4.570 -0.003 0.000 0.287 128 c C -2.284 171.694 174.090 -0.187 0.000 1.036 128 c CA -1.049 55.216 56.329 -0.106 0.000 1.246 128 c CB 0.309 42.798 42.510 -0.036 0.000 1.754 128 c HN 0.064 nan 8.230 nan 0.000 0.592 129 P HA -0.055 nan 4.420 nan 0.000 0.239 129 P C 1.278 178.376 177.300 -0.337 0.000 1.184 129 P CA 1.155 64.065 63.100 -0.318 0.000 0.760 129 P CB 0.014 31.412 31.700 -0.504 0.000 0.884 130 V N -4.881 114.879 119.914 -0.257 0.000 3.608 130 V HA 0.396 4.514 4.120 -0.003 0.000 0.269 130 V C 0.894 177.093 176.094 0.175 0.000 1.245 130 V CA 0.161 62.385 62.300 -0.127 0.000 1.138 130 V CB -1.128 30.577 31.823 -0.196 0.000 0.841 130 V HN -0.028 nan 8.190 nan 0.000 0.451 131 A N 0.207 123.110 122.820 0.139 0.000 2.306 131 A HA 0.805 5.124 4.320 -0.003 0.000 0.330 131 A C -0.447 177.278 177.584 0.236 0.000 1.146 131 A CA -0.499 51.677 52.037 0.232 0.000 0.827 131 A CB 1.712 20.805 19.000 0.154 0.000 1.178 131 A HN 0.281 nan 8.150 nan 0.000 0.490 132 V N 0.706 120.660 119.914 0.066 0.000 2.581 132 V HA 0.755 4.873 4.120 -0.003 0.000 0.303 132 V C 0.425 176.495 176.094 -0.040 0.000 1.041 132 V CA -0.182 62.102 62.300 -0.026 0.000 0.907 132 V CB 1.588 33.276 31.823 -0.226 0.000 0.994 132 V HN 1.094 nan 8.190 nan 0.000 0.442 133 T N 1.668 116.137 114.554 -0.141 0.000 2.778 133 T HA 0.396 4.744 4.350 -0.003 0.000 0.293 133 T C -0.973 173.315 174.700 -0.687 0.000 1.144 133 T CA -0.599 61.249 62.100 -0.420 0.000 1.010 133 T CB 1.765 70.471 68.868 -0.271 0.000 1.325 133 T HN 0.904 nan 8.240 nan 0.000 0.515 134 E N 1.223 120.723 120.200 -1.165 0.000 2.404 134 E HA 0.183 4.531 4.350 -0.003 0.000 0.261 134 E C 0.857 177.300 176.600 -0.262 0.000 1.074 134 E CA 0.168 56.148 56.400 -0.701 0.000 0.917 134 E CB 1.135 30.508 29.700 -0.545 0.000 0.965 134 E HN 0.635 nan 8.360 nan 0.000 0.433 135 S N 1.840 117.478 115.700 -0.103 0.000 2.425 135 S HA 0.004 4.473 4.470 -0.003 0.000 0.225 135 S C 0.897 175.464 174.600 -0.056 0.000 1.024 135 S CA 0.739 58.897 58.200 -0.070 0.000 0.951 135 S CB -0.437 62.741 63.200 -0.036 0.000 0.796 135 S HN 0.807 nan 8.310 nan 0.000 0.498 136 T N -0.397 114.133 114.554 -0.041 0.000 2.900 136 T HA 0.591 4.940 4.350 -0.003 0.000 0.303 136 T C -3.565 171.120 174.700 -0.026 0.000 1.142 136 T CA -2.012 60.069 62.100 -0.032 0.000 1.007 136 T CB 1.806 70.662 68.868 -0.019 0.000 1.156 136 T HN -0.038 nan 8.240 nan 0.000 0.490 137 P HA 0.423 nan 4.420 nan 0.000 0.274 137 P C -0.775 176.518 177.300 -0.013 0.000 1.291 137 P CA -0.310 62.782 63.100 -0.014 0.000 0.815 137 P CB 0.187 31.878 31.700 -0.016 0.000 0.897 138 R N 2.324 122.821 120.500 -0.004 0.000 2.680 138 R HA 0.380 4.718 4.340 -0.003 0.000 0.269 138 R C -0.075 176.195 176.300 -0.050 0.000 1.026 138 R CA -1.018 55.060 56.100 -0.036 0.000 0.889 138 R CB 2.432 32.710 30.300 -0.037 0.000 1.241 138 R HN 0.379 nan 8.270 nan 0.000 0.463 139 R N 2.024 122.448 120.500 -0.126 0.000 2.347 139 R HA 0.268 4.606 4.340 -0.003 0.000 0.304 139 R C -0.063 176.109 176.300 -0.213 0.000 1.072 139 R CA 0.167 56.150 56.100 -0.195 0.000 0.980 139 R CB 0.710 30.729 30.300 -0.468 0.000 0.986 139 R HN 0.299 nan 8.270 nan 0.000 0.448 140 R N 0.161 120.467 120.500 -0.324 0.000 2.795 140 R HA 0.243 4.581 4.340 -0.003 0.000 0.275 140 R C 0.547 176.445 176.300 -0.670 0.000 0.981 140 R CA -0.549 55.261 56.100 -0.483 0.000 0.917 140 R CB 2.037 32.009 30.300 -0.546 0.000 1.202 140 R HN 0.693 nan 8.270 nan 0.000 0.469 141 T N -2.316 112.007 114.554 -0.385 0.000 2.959 141 T HA 0.230 4.579 4.350 -0.003 0.000 0.254 141 T C 0.599 175.299 174.700 0.000 0.000 1.003 141 T CA -0.141 61.855 62.100 -0.172 0.000 0.950 141 T CB 0.504 69.351 68.868 -0.035 0.000 1.090 141 T HN 0.424 nan 8.240 nan 0.000 0.503 142 R N 0.863 121.337 120.500 -0.044 0.000 2.535 142 R HA 0.586 4.925 4.340 -0.003 0.000 0.274 142 R C -1.966 174.358 176.300 0.040 0.000 1.090 142 R CA -0.867 55.282 56.100 0.081 0.000 0.930 142 R CB 1.551 31.867 30.300 0.027 0.000 1.223 142 R HN 0.385 nan 8.270 nan 0.000 0.441 143 I N 0.255 120.854 120.570 0.048 0.000 2.892 143 I HA 0.570 4.738 4.170 -0.003 0.000 0.306 143 I C -1.228 174.829 176.117 -0.100 0.000 1.078 143 I CA -0.628 60.623 61.300 -0.082 0.000 1.032 143 I CB 2.296 40.142 38.000 -0.256 0.000 1.229 143 I HN 0.659 nan 8.210 nan 0.000 0.435 144 Q N 3.363 123.101 119.800 -0.102 0.000 2.379 144 Q HA 0.860 5.199 4.340 -0.003 0.000 0.278 144 Q C -1.375 174.542 176.000 -0.139 0.000 1.068 144 Q CA -1.032 54.702 55.803 -0.114 0.000 0.816 144 Q CB 2.817 31.479 28.738 -0.126 0.000 1.387 144 Q HN 0.994 nan 8.270 nan 0.000 0.413 145 V N -1.985 117.859 119.914 -0.116 0.000 3.181 145 V HA 0.709 4.827 4.120 -0.003 0.000 0.308 145 V C -1.336 174.749 176.094 -0.016 0.000 1.214 145 V CA -1.004 61.252 62.300 -0.074 0.000 1.053 145 V CB 1.667 33.515 31.823 0.042 0.000 1.069 145 V HN 0.730 nan 8.190 nan 0.000 0.441 146 F N 1.127 121.239 119.950 0.270 0.000 2.399 146 F HA 0.718 5.244 4.527 -0.001 0.000 0.328 146 F C -0.342 175.757 175.800 0.498 0.000 1.084 146 F CA -0.372 57.815 58.000 0.311 0.000 1.053 146 F CB 1.616 40.730 39.000 0.190 0.000 1.209 146 F HN 0.812 nan 8.300 nan 0.000 0.502 147 W N 5.002 126.579 121.300 0.462 0.000 2.619 147 W HA 0.687 5.347 4.660 0.000 0.000 0.327 147 W C -1.762 174.857 176.519 0.168 0.000 1.027 147 W CA -1.090 56.376 57.345 0.201 0.000 1.233 147 W CB 0.977 30.482 29.460 0.075 0.000 1.370 147 W HN 0.305 nan 8.180 nan 0.000 0.453 148 I N 6.501 126.733 120.570 -0.562 0.000 2.304 148 I HA 0.405 4.573 4.170 -0.003 0.000 0.291 148 I C 0.904 176.342 176.117 -1.131 0.000 1.018 148 I CA -0.774 60.176 61.300 -0.584 0.000 1.260 148 I CB 0.884 38.685 38.000 -0.332 0.000 1.390 148 I HN 0.591 nan 8.210 nan 0.000 0.475 149 A N 9.577 131.833 122.820 -0.940 0.000 2.483 149 A HA 0.416 4.734 4.320 -0.003 0.000 0.238 149 A C -2.168 175.042 177.584 -0.624 0.000 1.070 149 A CA -0.856 50.516 52.037 -1.109 0.000 0.770 149 A CB -0.424 18.386 19.000 -0.317 0.000 1.008 149 A HN 0.472 nan 8.150 nan 0.000 0.497 150 P HA 0.322 nan 4.420 nan 0.000 0.277 150 P C -2.728 174.548 177.300 -0.040 0.000 1.271 150 P CA -1.541 61.418 63.100 -0.236 0.000 0.795 150 P CB -0.567 31.039 31.700 -0.157 0.000 1.101 151 P HA 0.071 nan 4.420 nan 0.000 0.270 151 P C -0.288 177.080 177.300 0.113 0.000 1.223 151 P CA 0.132 63.260 63.100 0.046 0.000 0.785 151 P CB -0.059 31.653 31.700 0.019 0.000 0.923 152 A N 1.792 124.670 122.820 0.096 0.000 2.531 152 A HA 0.394 4.713 4.320 -0.003 0.000 0.236 152 A C 1.522 179.148 177.584 0.071 0.000 1.062 152 A CA 0.904 52.994 52.037 0.088 0.000 0.760 152 A CB -1.479 17.547 19.000 0.043 0.000 0.995 152 A HN 0.885 nan 8.150 nan 0.000 0.501 153 G N 1.311 110.151 108.800 0.067 0.000 2.195 153 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.246 153 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.246 153 G C 0.951 175.899 174.900 0.080 0.000 0.984 153 G CA 0.941 46.073 45.100 0.054 0.000 0.633 153 G HN 1.091 nan 8.290 nan 0.000 0.525 154 T N 0.746 115.381 114.554 0.135 0.000 2.915 154 T HA 0.372 4.721 4.350 -0.003 0.000 0.269 154 T C 2.050 176.845 174.700 0.158 0.000 1.071 154 T CA 2.169 64.355 62.100 0.143 0.000 1.132 154 T CB -0.418 68.546 68.868 0.161 0.000 0.878 154 T HN 2.237 nan 8.240 nan 0.000 0.479 155 G N 0.098 109.012 108.800 0.190 0.000 2.632 155 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.224 155 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.224 155 G C -0.050 174.990 174.900 0.234 0.000 1.341 155 G CA -0.640 44.546 45.100 0.143 0.000 0.880 155 G HN 0.526 nan 8.290 nan 0.000 0.566 156 c N -0.209 118.480 118.600 0.149 0.000 2.653 156 c HA 0.531 5.099 4.570 -0.003 0.000 0.421 156 c C 1.126 175.304 174.090 0.147 0.000 1.334 156 c CA -0.090 56.337 56.329 0.163 0.000 1.885 156 c CB -0.102 42.454 42.510 0.078 0.000 2.645 156 c HN 0.705 nan 8.230 nan 0.000 0.601 157 V N 5.249 125.257 119.914 0.156 0.000 2.628 157 V HA 0.524 4.643 4.120 -0.003 0.000 0.306 157 V C -0.204 175.842 176.094 -0.080 0.000 1.045 157 V CA -0.435 61.873 62.300 0.014 0.000 0.905 157 V CB 1.711 33.513 31.823 -0.036 0.000 0.997 157 V HN 0.595 nan 8.190 nan 0.000 0.436 158 I N 5.221 125.715 120.570 -0.128 0.000 2.382 158 I HA 0.415 4.583 4.170 -0.003 0.000 0.285 158 I C -0.240 175.759 176.117 -0.198 0.000 1.007 158 I CA -0.473 60.743 61.300 -0.139 0.000 1.142 158 I CB 1.401 39.342 38.000 -0.099 0.000 1.289 158 I HN 0.395 nan 8.210 nan 0.000 0.453 159 L N 6.815 127.897 121.223 -0.234 0.000 2.331 159 L HA 0.419 4.758 4.340 -0.003 0.000 0.278 159 L C 0.288 177.108 176.870 -0.083 0.000 1.106 159 L CA -0.224 54.495 54.840 -0.201 0.000 0.824 159 L CB 0.410 42.312 42.059 -0.262 0.000 1.142 159 L HN 0.500 nan 8.230 nan 0.000 0.443 160 K N 2.729 123.120 120.400 -0.015 0.000 2.464 160 K HA 0.825 5.143 4.320 -0.003 0.000 0.253 160 K C -1.160 175.567 176.600 0.212 0.000 0.933 160 K CA -0.710 55.623 56.287 0.077 0.000 0.801 160 K CB 2.672 35.211 32.500 0.065 0.000 1.271 160 K HN 0.635 nan 8.250 nan 0.000 0.430 161 A N 0.969 123.909 122.820 0.200 0.000 2.401 161 A HA 0.684 5.002 4.320 -0.003 0.000 0.310 161 A C -1.035 176.534 177.584 -0.026 0.000 1.075 161 A CA -0.649 51.475 52.037 0.145 0.000 0.746 161 A CB 1.880 20.849 19.000 -0.051 0.000 1.277 161 A HN 0.485 nan 8.150 nan 0.000 0.425 162 S N 0.380 115.907 115.700 -0.289 0.000 2.482 162 S HA 0.776 5.245 4.470 -0.003 0.000 0.303 162 S C -0.657 173.731 174.600 -0.353 0.000 1.091 162 S CA -0.465 57.411 58.200 -0.541 0.000 1.057 162 S CB 0.458 62.981 63.200 -1.129 0.000 1.031 162 S HN 1.498 nan 8.310 nan 0.000 0.485 163 I N 1.885 122.230 120.570 -0.376 0.000 2.969 163 I HA 0.864 5.033 4.170 -0.003 0.000 0.307 163 I C -1.159 174.763 176.117 -0.325 0.000 1.149 163 I CA -1.058 60.030 61.300 -0.353 0.000 1.008 163 I CB 1.795 39.431 38.000 -0.607 0.000 1.232 163 I HN 0.384 nan 8.210 nan 0.000 0.435 164 V N 3.827 123.621 119.914 -0.199 0.000 2.540 164 V HA 0.526 4.645 4.120 -0.003 0.000 0.302 164 V C -0.201 175.835 176.094 -0.097 0.000 1.035 164 V CA 0.008 62.213 62.300 -0.158 0.000 0.873 164 V CB 1.566 33.335 31.823 -0.089 0.000 0.992 164 V HN 1.070 nan 8.190 nan 0.000 0.428 165 Q N 4.011 123.738 119.800 -0.122 0.000 2.243 165 Q HA 0.366 4.704 4.340 -0.003 0.000 0.167 165 Q C 0.779 176.767 176.000 -0.019 0.000 0.619 165 Q CA -0.163 55.600 55.803 -0.067 0.000 0.745 165 Q CB 0.679 29.343 28.738 -0.123 0.000 1.071 165 Q HN 0.749 nan 8.270 nan 0.000 0.502 166 K N 0.368 120.742 120.400 -0.042 0.000 2.358 166 K HA 0.210 4.528 4.320 -0.003 0.000 0.200 166 K C 0.165 176.746 176.600 -0.032 0.000 1.030 166 K CA -0.068 56.211 56.287 -0.013 0.000 1.097 166 K CB 1.118 33.614 32.500 -0.006 0.000 0.862 166 K HN 0.199 nan 8.250 nan 0.000 0.534 167 R N 0.239 120.700 120.500 -0.065 0.000 2.734 167 R HA 0.375 4.713 4.340 -0.003 0.000 0.271 167 R C -1.565 174.629 176.300 -0.176 0.000 1.021 167 R CA -0.753 55.286 56.100 -0.101 0.000 0.893 167 R CB 0.879 31.124 30.300 -0.091 0.000 1.244 167 R HN -0.020 nan 8.270 nan 0.000 0.464 168 I N 2.149 122.566 120.570 -0.257 0.000 2.396 168 I HA 0.364 4.533 4.170 -0.003 0.000 0.292 168 I C -0.708 175.066 176.117 -0.573 0.000 0.999 168 I CA -1.080 59.983 61.300 -0.396 0.000 1.310 168 I CB 0.859 38.616 38.000 -0.405 0.000 1.404 168 I HN 0.534 nan 8.210 nan 0.000 0.496 169 I N 8.262 128.535 120.570 -0.494 0.000 2.330 169 I HA 0.238 4.407 4.170 -0.003 0.000 0.289 169 I C -0.796 175.061 176.117 -0.433 0.000 1.001 169 I CA -0.552 60.487 61.300 -0.434 0.000 1.193 169 I CB 0.677 38.515 38.000 -0.270 0.000 1.345 169 I HN 0.451 nan 8.210 nan 0.000 0.461 170 Y N 5.152 125.347 120.300 -0.174 0.000 2.299 170 Y HA 0.266 4.815 4.550 -0.001 0.000 0.335 170 Y C 0.363 176.145 175.900 -0.197 0.000 1.287 170 Y CA -0.521 57.447 58.100 -0.220 0.000 1.424 170 Y CB 0.202 38.606 38.460 -0.093 0.000 1.326 170 Y HN 0.263 nan 8.280 nan 0.000 0.567 171 F N 1.614 121.648 119.950 0.140 0.000 2.607 171 F HA 0.077 4.602 4.527 -0.005 0.000 0.374 171 F C 0.422 176.241 175.800 0.032 0.000 1.104 171 F CA 0.004 58.031 58.000 0.045 0.000 1.296 171 F CB 0.111 39.127 39.000 0.026 0.000 1.085 171 F HN 0.253 nan 8.300 nan 0.000 0.584 172 Q N 2.451 122.362 119.800 0.186 0.000 2.394 172 Q HA 0.230 4.569 4.340 -0.003 0.000 0.273 172 Q C -0.089 175.928 176.000 0.028 0.000 1.089 172 Q CA -0.697 55.149 55.803 0.072 0.000 0.812 172 Q CB 2.004 30.743 28.738 0.001 0.000 1.353 172 Q HN 0.525 nan 8.270 nan 0.000 0.438 173 D N 0.933 121.335 120.400 0.003 0.000 2.269 173 D HA -0.075 4.564 4.640 -0.003 0.000 0.208 173 D C 0.142 176.417 176.300 -0.042 0.000 0.963 173 D CA 1.211 55.200 54.000 -0.018 0.000 0.864 173 D CB 0.654 41.446 40.800 -0.012 0.000 0.936 173 D HN 0.588 nan 8.370 nan 0.000 0.505 174 E N -1.356 118.800 120.200 -0.074 0.000 2.412 174 E HA 0.561 4.910 4.350 -0.003 0.000 0.279 174 E C 0.025 176.450 176.600 -0.291 0.000 0.984 174 E CA -1.166 55.155 56.400 -0.132 0.000 0.788 174 E CB 2.359 32.010 29.700 -0.082 0.000 1.277 174 E HN -0.021 nan 8.360 nan 0.000 0.455 175 G N 0.590 109.084 108.800 -0.509 0.000 2.315 175 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.296 175 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.296 175 G C 0.336 174.899 174.900 -0.561 0.000 1.289 175 G CA -0.107 44.381 45.100 -1.019 0.000 0.996 175 G HN 0.914 nan 8.290 nan 0.000 0.487 176 S N -0.894 114.595 115.700 -0.352 0.000 2.489 176 S HA 0.173 4.642 4.470 -0.003 0.000 0.228 176 S C 1.767 176.354 174.600 -0.021 0.000 0.995 176 S CA 1.257 59.451 58.200 -0.011 0.000 0.934 176 S CB -0.051 63.227 63.200 0.130 0.000 0.771 176 S HN 0.681 nan 8.310 nan 0.000 0.522 177 L N 1.712 122.897 121.223 -0.063 0.000 2.872 177 L HA 0.370 4.708 4.340 -0.003 0.000 0.245 177 L C -0.415 176.433 176.870 -0.036 0.000 1.211 177 L CA -0.078 54.736 54.840 -0.043 0.000 1.013 177 L CB 0.225 42.255 42.059 -0.050 0.000 1.326 177 L HN 0.208 nan 8.230 nan 0.000 0.525 178 T N -0.121 114.400 114.554 -0.056 0.000 2.952 178 T HA 0.469 4.817 4.350 -0.003 0.000 0.305 178 T C -0.654 174.013 174.700 -0.054 0.000 1.064 178 T CA -0.755 61.314 62.100 -0.052 0.000 1.008 178 T CB 2.516 71.346 68.868 -0.063 0.000 1.078 178 T HN -0.170 nan 8.240 nan 0.000 0.459 179 K N 2.250 122.610 120.400 -0.066 0.000 2.507 179 K HA 0.396 4.714 4.320 -0.003 0.000 0.251 179 K C -0.733 175.815 176.600 -0.087 0.000 0.943 179 K CA -0.755 55.492 56.287 -0.067 0.000 0.794 179 K CB 2.951 35.406 32.500 -0.075 0.000 1.188 179 K HN 0.509 nan 8.250 nan 0.000 0.428 180 K N 3.977 124.346 120.400 -0.051 0.000 2.211 180 K HA 0.443 4.762 4.320 -0.003 0.000 0.275 180 K C -0.881 175.712 176.600 -0.012 0.000 1.024 180 K CA -0.434 55.831 56.287 -0.035 0.000 0.887 180 K CB 0.658 33.153 32.500 -0.008 0.000 1.084 180 K HN 0.480 nan 8.250 nan 0.000 0.463 181 L N 4.970 126.203 121.223 0.017 0.000 2.381 181 L HA 0.450 4.789 4.340 -0.003 0.000 0.274 181 L C -0.816 176.205 176.870 0.251 0.000 0.988 181 L CA -1.018 53.895 54.840 0.123 0.000 0.824 181 L CB 1.813 43.956 42.059 0.139 0.000 1.263 181 L HN 0.806 nan 8.230 nan 0.000 0.410 182 c N 0.849 119.537 118.600 0.148 0.000 2.423 182 c HA 0.427 4.996 4.570 -0.003 0.000 0.378 182 c C 0.467 174.396 174.090 -0.269 0.000 1.244 182 c CA -0.856 55.496 56.329 0.038 0.000 1.978 182 c CB 1.471 43.990 42.510 0.017 0.000 2.252 182 c HN 0.710 nan 8.230 nan 0.000 0.526 183 E N 0.480 120.404 120.200 -0.459 0.000 2.392 183 E HA 0.152 4.501 4.350 -0.003 0.000 0.259 183 E C -0.123 176.264 176.600 -0.357 0.000 1.108 183 E CA -0.112 55.945 56.400 -0.572 0.000 0.916 183 E CB 0.464 29.916 29.700 -0.413 0.000 0.989 183 E HN 0.539 nan 8.360 nan 0.000 0.432 184 Q N 0.000 119.489 119.800 -0.518 0.000 2.315 184 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 184 Q CA 0.000 55.308 55.803 -0.825 0.000 1.022 184 Q CB 0.000 28.060 28.738 -1.130 0.000 1.108 184 Q HN 0.000 nan 8.270 nan 0.000 0.481