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 1vhh_1_A DATA FIRST_RESID 39 DATA SEQUENCE KLTPLAYKQF IPNVAEKTLG ASGRYEGKIT RNSERFKELT PNYNPDIIFK DATA SEQUENCE DEENTGADRL MTQRCKDKLN ALAISVMNQW PGVKLRVTEG WDEDGHHSEE DATA SEQUENCE SLHYEGRAVD ITTSDRDRSK YGMLARLAVE AGFDWVYYES KAHIHCSVKA DATA SEQUENCE ENSVAAK 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 39 K HA 0.000 nan 4.320 nan 0.000 0.191 39 K C 0.000 176.595 176.600 -0.008 0.000 0.988 39 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 39 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 40 L N 4.346 125.561 121.223 -0.015 0.000 2.325 40 L HA 0.041 nan 4.340 nan 0.000 0.284 40 L C -0.530 176.344 176.870 0.006 0.000 1.089 40 L CA 0.180 55.014 54.840 -0.011 0.000 0.836 40 L CB 0.131 42.171 42.059 -0.031 0.000 1.184 40 L HN -0.008 8.208 8.230 -0.023 0.000 0.444 41 T N 2.492 117.056 114.554 0.016 0.000 2.795 41 T HA 0.464 nan 4.350 nan 0.000 0.282 41 T C -1.809 172.918 174.700 0.046 0.000 0.980 41 T CA -3.540 58.578 62.100 0.029 0.000 1.012 41 T CB 0.471 69.353 68.868 0.024 0.000 0.936 41 T HN 0.397 8.645 8.240 0.013 0.000 0.457 42 P HA 0.188 nan 4.420 nan 0.000 0.270 42 P C -1.221 176.146 177.300 0.112 0.000 1.223 42 P CA -0.479 62.683 63.100 0.105 0.000 0.785 42 P CB 0.818 32.600 31.700 0.137 0.000 0.923 43 L N -0.406 120.907 121.223 0.152 0.000 2.421 43 L HA 0.079 nan 4.340 nan 0.000 0.263 43 L C -0.477 176.554 176.870 0.269 0.000 1.122 43 L CA -0.424 54.518 54.840 0.169 0.000 0.804 43 L CB 0.630 42.797 42.059 0.182 0.000 1.150 43 L HN 0.093 8.318 8.230 0.153 0.097 0.457 44 A N 0.021 122.930 122.820 0.149 0.000 2.271 44 A HA 0.151 nan 4.320 nan 0.000 0.288 44 A C -1.117 176.403 177.584 -0.105 0.000 1.094 44 A CA -1.256 50.813 52.037 0.054 0.000 0.828 44 A CB 1.847 20.845 19.000 -0.003 0.000 1.091 44 A HN 0.413 9.017 8.150 0.086 -0.403 0.493 45 Y N -0.295 119.649 120.300 -0.594 0.000 2.717 45 Y HA -0.349 nan 4.550 nan 0.000 0.330 45 Y C -0.146 175.543 175.900 -0.352 0.000 1.217 45 Y CA 0.906 58.433 58.100 -0.954 0.000 1.506 45 Y CB -0.054 37.992 38.460 -0.689 0.000 1.268 45 Y HN -0.149 8.012 8.280 -0.198 0.000 0.561 46 K N 1.257 121.293 120.400 -0.606 0.000 3.553 46 K HA -0.574 nan 4.320 nan 0.000 0.303 46 K C -0.955 175.741 176.600 0.160 0.000 1.327 46 K CA 1.162 57.283 56.287 -0.277 0.000 0.983 46 K CB -2.321 29.920 32.500 -0.431 0.000 1.275 46 K HN 0.604 8.519 8.250 -0.559 0.000 0.453 47 Q N -0.718 119.120 119.800 0.064 0.000 2.340 47 Q HA -0.009 nan 4.340 nan 0.000 0.249 47 Q C -2.052 174.033 176.000 0.142 0.000 0.957 47 Q CA 0.371 56.172 55.803 -0.003 0.000 0.882 47 Q CB 1.602 30.313 28.738 -0.045 0.000 1.235 47 Q HN -0.482 7.696 8.270 -0.010 0.087 0.439 48 F N -1.867 118.078 119.950 -0.010 0.000 2.569 48 F HA 0.923 nan 4.527 nan 0.000 0.312 48 F C -1.565 174.111 175.800 -0.207 0.000 1.109 48 F CA -3.044 54.809 58.000 -0.246 0.000 0.919 48 F CB 3.330 41.978 39.000 -0.588 0.000 1.211 48 F HN -0.155 7.631 8.300 -0.856 0.000 0.446 49 I N 1.117 121.604 120.570 -0.139 0.000 2.466 49 I HA 0.480 nan 4.170 nan 0.000 0.289 49 I C -2.307 173.834 176.117 0.039 0.000 1.026 49 I CA -4.196 57.084 61.300 -0.033 0.000 1.078 49 I CB 3.024 41.012 38.000 -0.020 0.000 1.249 49 I HN 0.964 8.928 8.210 -0.237 0.104 0.429 50 P HA 0.101 nan 4.420 nan 0.000 0.272 50 P C -0.956 176.534 177.300 0.318 0.000 1.230 50 P CA -1.159 62.071 63.100 0.215 0.000 0.788 50 P CB 0.876 32.716 31.700 0.233 0.000 0.949 51 N N 0.799 119.598 118.700 0.164 0.000 3.210 51 N HA -0.074 nan 4.740 nan 0.000 0.314 51 N C -1.277 174.479 175.510 0.411 0.000 1.291 51 N CA -0.254 52.863 53.050 0.112 0.000 1.202 51 N CB -1.183 37.246 38.487 -0.096 0.000 1.475 51 N HN 0.183 8.621 8.380 0.096 0.000 0.554 52 V N -2.768 117.542 119.914 0.660 0.000 3.181 52 V HA 0.479 nan 4.120 nan 0.000 0.308 52 V C -2.116 174.167 176.094 0.316 0.000 1.214 52 V CA -2.795 59.753 62.300 0.414 0.000 1.053 52 V CB 4.172 36.132 31.823 0.227 0.000 1.069 52 V HN -0.285 8.358 8.190 0.871 0.069 0.441 53 A N -0.794 122.031 122.820 0.009 0.000 2.483 53 A HA 0.233 nan 4.320 nan 0.000 0.238 53 A C 0.947 178.187 177.584 -0.574 0.000 1.070 53 A CA 0.254 52.118 52.037 -0.289 0.000 0.770 53 A CB 0.516 19.376 19.000 -0.233 0.000 1.008 53 A HN 0.362 8.533 8.150 0.035 0.000 0.497 54 E N 3.337 122.813 120.200 -1.207 0.000 2.070 54 E HA -0.342 nan 4.350 nan 0.000 0.197 54 E C 1.248 177.406 176.600 -0.737 0.000 1.004 54 E CA 3.817 59.200 56.400 -1.696 0.000 0.805 54 E CB -0.277 28.286 29.700 -1.896 0.000 0.744 54 E HN 0.600 8.246 8.360 -1.189 0.000 0.451 55 K N -5.256 114.864 120.400 -0.466 0.000 2.505 55 K HA 0.014 nan 4.320 nan 0.000 0.192 55 K C 0.045 176.554 176.600 -0.152 0.000 1.025 55 K CA -0.581 55.565 56.287 -0.234 0.000 1.086 55 K CB -1.474 30.931 32.500 -0.160 0.000 0.840 55 K HN 0.025 7.978 8.250 -0.495 0.000 0.514 56 T N -1.785 112.671 114.554 -0.164 0.000 2.899 56 T HA 0.164 nan 4.350 nan 0.000 0.295 56 T C 0.992 175.666 174.700 -0.044 0.000 1.033 56 T CA -0.824 61.228 62.100 -0.079 0.000 1.084 56 T CB 1.527 70.364 68.868 -0.052 0.000 0.979 56 T HN -0.568 7.447 8.240 -0.245 0.078 0.532 57 L N 0.712 121.925 121.223 -0.017 0.000 2.127 57 L HA -0.294 nan 4.340 nan 0.000 0.211 57 L C 1.833 178.714 176.870 0.019 0.000 1.089 57 L CA 2.343 57.183 54.840 0.000 0.000 0.757 57 L CB -0.324 41.737 42.059 0.004 0.000 0.899 57 L HN 0.379 8.600 8.230 -0.015 0.000 0.434 58 G N -5.089 103.730 108.800 0.031 0.000 2.572 58 G HA2 -0.143 nan 3.960 nan 0.000 0.216 58 G HA3 -0.143 nan 3.960 nan 0.000 0.216 58 G C -0.654 174.304 174.900 0.096 0.000 1.133 58 G CA 0.191 45.328 45.100 0.061 0.000 0.791 58 G HN -0.000 8.278 8.290 0.024 0.026 0.538 59 A N 0.930 123.796 122.820 0.078 0.000 3.563 59 A HA 0.459 nan 4.320 nan 0.000 0.195 59 A C 0.532 178.166 177.584 0.082 0.000 1.891 59 A CA 0.397 52.510 52.037 0.127 0.000 1.864 59 A CB 0.940 19.939 19.000 -0.003 0.000 1.323 59 A HN -0.394 7.604 8.150 0.028 0.169 0.390 60 S N -1.437 114.263 115.700 0.000 0.000 2.556 60 S HA 0.215 nan 4.470 nan 0.000 0.216 60 S C -0.075 174.519 174.600 -0.010 0.000 0.970 60 S CA -0.003 58.212 58.200 0.024 0.000 0.912 60 S CB 0.706 63.935 63.200 0.048 0.000 0.790 60 S HN 0.100 8.327 8.310 -0.138 0.000 0.504 61 G N 0.755 109.532 108.800 -0.038 0.000 2.796 61 G HA2 -0.468 nan 3.960 nan 0.000 0.226 61 G HA3 -0.468 nan 3.960 nan 0.000 0.226 61 G C -1.238 173.648 174.900 -0.022 0.000 1.381 61 G CA -0.360 44.724 45.100 -0.026 0.000 0.867 61 G HN -0.545 7.660 8.290 -0.062 0.048 0.552 62 R N -0.121 120.378 120.500 -0.001 0.000 2.734 62 R HA -0.028 nan 4.340 nan 0.000 0.266 62 R C -0.204 176.143 176.300 0.079 0.000 1.044 62 R CA -0.193 55.926 56.100 0.032 0.000 1.128 62 R CB 0.187 30.502 30.300 0.025 0.000 1.010 62 R HN 0.316 8.584 8.270 -0.004 0.000 0.461 63 Y N 4.357 124.648 120.300 -0.016 0.000 2.359 63 Y HA -0.082 nan 4.550 nan 0.000 0.334 63 Y C -0.664 175.251 175.900 0.025 0.000 1.058 63 Y CA -0.492 57.617 58.100 0.015 0.000 1.244 63 Y CB 0.628 39.105 38.460 0.029 0.000 1.187 63 Y HN 0.307 8.721 8.280 0.224 0.000 0.510 64 E N 6.343 126.291 120.200 -0.420 0.000 2.474 64 E HA 0.063 nan 4.350 nan 0.000 0.195 64 E C -0.892 175.379 176.600 -0.548 0.000 1.039 64 E CA 0.304 56.489 56.400 -0.358 0.000 0.881 64 E CB 0.734 30.316 29.700 -0.196 0.000 0.970 64 E HN 0.471 9.133 8.360 -0.348 -0.511 0.486 65 G N -0.744 107.294 108.800 -1.270 0.000 2.539 65 G HA2 -0.297 nan 3.960 nan 0.000 0.686 65 G HA3 -0.297 nan 3.960 nan 0.000 0.686 65 G C -1.272 173.410 174.900 -0.364 0.000 1.258 65 G CA -0.678 43.924 45.100 -0.831 0.000 0.846 65 G HN -0.841 6.238 8.290 -2.160 -0.085 0.647 66 K N 1.371 121.793 120.400 0.037 0.000 2.382 66 K HA 0.133 nan 4.320 nan 0.000 0.275 66 K C -0.440 176.270 176.600 0.184 0.000 1.009 66 K CA 0.732 57.148 56.287 0.214 0.000 0.970 66 K CB 0.796 33.381 32.500 0.142 0.000 0.934 66 K HN 0.006 8.318 8.250 0.104 0.000 0.479 67 I N 4.973 125.741 120.570 0.330 0.000 2.404 67 I HA 0.220 nan 4.170 nan 0.000 0.293 67 I C -1.313 175.154 176.117 0.584 0.000 0.992 67 I CA -1.077 60.409 61.300 0.311 0.000 1.149 67 I CB 1.847 39.934 38.000 0.144 0.000 1.315 67 I HN 0.531 8.931 8.210 0.491 0.104 0.446 68 T N 1.685 116.503 114.554 0.440 0.000 2.916 68 T HA 0.597 nan 4.350 nan 0.000 0.292 68 T C 1.173 176.078 174.700 0.343 0.000 1.064 68 T CA -2.214 60.168 62.100 0.470 0.000 1.011 68 T CB 3.431 72.409 68.868 0.184 0.000 1.152 68 T HN 0.193 8.606 8.240 0.288 0.000 0.510 69 R N 1.698 122.323 120.500 0.208 0.000 2.117 69 R HA -0.383 nan 4.340 nan 0.000 0.243 69 R C 1.153 177.247 176.300 -0.344 0.000 1.143 69 R CA 3.370 59.239 56.100 -0.385 0.000 0.968 69 R CB -0.409 29.703 30.300 -0.312 0.000 0.863 69 R HN 0.751 9.191 8.270 0.282 0.000 0.444 70 N N -4.357 114.279 118.700 -0.107 0.000 2.446 70 N HA -0.040 nan 4.740 nan 0.000 0.179 70 N C -0.018 175.493 175.510 0.002 0.000 1.054 70 N CA 0.112 53.127 53.050 -0.058 0.000 0.905 70 N CB -0.147 38.322 38.487 -0.030 0.000 0.973 70 N HN -0.222 8.106 8.380 -0.043 0.026 0.448 71 S N 2.502 118.232 115.700 0.050 0.000 2.600 71 S HA 0.080 nan 4.470 nan 0.000 0.265 71 S C 1.015 175.673 174.600 0.095 0.000 1.325 71 S CA 0.481 58.727 58.200 0.077 0.000 1.002 71 S CB 1.945 65.207 63.200 0.103 0.000 0.921 71 S HN -0.407 7.761 8.310 0.066 0.181 0.554 72 E N 2.442 122.681 120.200 0.065 0.000 2.150 72 E HA -0.202 nan 4.350 nan 0.000 0.193 72 E C 2.042 178.675 176.600 0.055 0.000 0.985 72 E CA 3.275 59.707 56.400 0.053 0.000 0.814 72 E CB -0.347 29.369 29.700 0.027 0.000 0.752 72 E HN 0.743 9.132 8.360 0.049 0.000 0.466 73 R N -2.230 118.301 120.500 0.052 0.000 2.285 73 R HA -0.168 nan 4.340 nan 0.000 0.213 73 R C 2.071 178.376 176.300 0.007 0.000 1.068 73 R CA 1.439 57.548 56.100 0.015 0.000 1.004 73 R CB -0.818 29.485 30.300 0.005 0.000 0.873 73 R HN -0.032 8.251 8.270 0.058 0.022 0.467 74 F N 2.053 121.950 119.950 -0.089 0.000 2.192 74 F HA -0.351 nan 4.527 nan 0.000 0.301 74 F C 0.728 176.435 175.800 -0.156 0.000 1.079 74 F CA 3.039 60.948 58.000 -0.152 0.000 1.303 74 F CB -0.110 38.840 39.000 -0.083 0.000 1.024 74 F HN -0.427 7.837 8.300 0.224 0.170 0.494 75 K N -1.315 119.011 120.400 -0.123 0.000 2.218 75 K HA -0.364 nan 4.320 nan 0.000 0.205 75 K C 1.441 177.892 176.600 -0.248 0.000 1.046 75 K CA 2.602 58.781 56.287 -0.179 0.000 0.933 75 K CB -0.494 31.967 32.500 -0.065 0.000 0.728 75 K HN -0.593 7.651 8.250 0.031 0.025 0.454 76 E N -2.844 117.213 120.200 -0.238 0.000 2.338 76 E HA -0.210 nan 4.350 nan 0.000 0.197 76 E C 0.003 176.424 176.600 -0.299 0.000 1.007 76 E CA 1.308 57.575 56.400 -0.222 0.000 0.849 76 E CB 0.409 30.006 29.700 -0.172 0.000 0.774 76 E HN -0.352 7.732 8.360 -0.198 0.157 0.506 77 L N -1.393 119.542 121.223 -0.479 0.000 2.325 77 L HA 0.196 nan 4.340 nan 0.000 0.279 77 L C -0.179 176.412 176.870 -0.466 0.000 1.054 77 L CA -0.757 53.772 54.840 -0.518 0.000 0.804 77 L CB 1.358 42.953 42.059 -0.773 0.000 1.200 77 L HN -0.346 7.359 8.230 -0.596 0.167 0.436 78 T N -0.303 114.068 114.554 -0.305 0.000 2.893 78 T HA 0.545 nan 4.350 nan 0.000 0.293 78 T C -2.531 172.063 174.700 -0.178 0.000 1.027 78 T CA -3.428 58.544 62.100 -0.213 0.000 0.988 78 T CB 0.810 69.597 68.868 -0.135 0.000 1.043 78 T HN 0.609 8.693 8.240 -0.260 0.000 0.461 79 P HA 0.074 nan 4.420 nan 0.000 0.276 79 P C -1.765 175.392 177.300 -0.239 0.000 1.230 79 P CA -0.759 62.211 63.100 -0.215 0.000 0.776 79 P CB 0.496 32.150 31.700 -0.077 0.000 0.888 80 N N 1.775 120.233 118.700 -0.403 0.000 2.437 80 N HA 0.209 nan 4.740 nan 0.000 0.259 80 N C -0.369 174.875 175.510 -0.443 0.000 0.983 80 N CA -0.478 52.426 53.050 -0.244 0.000 0.937 80 N CB 1.815 40.268 38.487 -0.058 0.000 1.122 80 N HN 0.202 8.159 8.380 -0.514 0.115 0.499 81 Y N 3.444 123.740 120.300 -0.007 0.000 2.720 81 Y HA -0.008 nan 4.550 nan 0.000 0.277 81 Y C -0.739 175.221 175.900 0.099 0.000 1.144 81 Y CA -1.245 56.871 58.100 0.026 0.000 1.221 81 Y CB 0.037 38.498 38.460 0.001 0.000 1.163 81 Y HN 0.232 8.583 8.280 0.119 0.000 0.537 82 N N 3.057 121.893 118.700 0.227 0.000 2.411 82 N HA 0.015 nan 4.740 nan 0.000 0.265 82 N C -0.207 175.422 175.510 0.199 0.000 1.266 82 N CA -1.240 51.923 53.050 0.189 0.000 0.889 82 N CB 0.407 38.994 38.487 0.167 0.000 1.069 82 N HN -0.175 8.257 8.380 0.207 0.072 0.476 83 P HA -0.119 nan 4.420 nan 0.000 0.226 83 P C 0.201 177.561 177.300 0.101 0.000 1.153 83 P CA 1.643 64.821 63.100 0.130 0.000 0.777 83 P CB 0.257 32.015 31.700 0.096 0.000 0.794 84 D N -0.602 119.849 120.400 0.085 0.000 2.319 84 D HA 0.161 nan 4.640 nan 0.000 0.230 84 D C -1.662 174.653 176.300 0.026 0.000 1.094 84 D CA 0.684 54.717 54.000 0.055 0.000 0.856 84 D CB 0.110 40.939 40.800 0.048 0.000 0.915 84 D HN 0.191 8.937 8.370 0.092 -0.322 0.517 85 I N -1.568 119.016 120.570 0.024 0.000 2.499 85 I HA 0.288 nan 4.170 nan 0.000 0.288 85 I C -1.162 174.846 176.117 -0.182 0.000 1.048 85 I CA -1.273 59.950 61.300 -0.129 0.000 1.062 85 I CB 3.255 41.123 38.000 -0.220 0.000 1.238 85 I HN -0.744 7.440 8.210 0.090 0.080 0.426 86 I N 5.949 126.367 120.570 -0.253 0.000 2.342 86 I HA 0.156 nan 4.170 nan 0.000 0.291 86 I C -1.520 174.389 176.117 -0.347 0.000 1.010 86 I CA -2.120 59.088 61.300 -0.152 0.000 1.308 86 I CB 0.303 38.257 38.000 -0.078 0.000 1.400 86 I HN 0.521 8.581 8.210 -0.250 0.000 0.488 87 F N 6.034 125.994 119.950 0.017 0.000 2.426 87 F HA 0.207 nan 4.527 nan 0.000 0.348 87 F C -0.420 175.392 175.800 0.019 0.000 1.124 87 F CA -0.802 57.205 58.000 0.012 0.000 1.008 87 F CB 1.538 40.540 39.000 0.004 0.000 1.139 87 F HN 0.246 8.698 8.300 0.253 0.000 0.452 88 K N 4.338 124.822 120.400 0.140 0.000 2.032 88 K HA -0.304 nan 4.320 nan 0.000 0.209 88 K C 0.602 177.270 176.600 0.113 0.000 1.048 88 K CA 1.928 58.271 56.287 0.094 0.000 0.927 88 K CB 0.544 33.078 32.500 0.056 0.000 0.712 88 K HN 0.575 8.887 8.250 0.103 0.000 0.441 89 D N -1.449 119.036 120.400 0.141 0.000 2.697 89 D HA -0.277 nan 4.640 nan 0.000 0.235 89 D C 0.577 176.922 176.300 0.076 0.000 1.167 89 D CA 0.798 54.865 54.000 0.112 0.000 0.656 89 D CB -1.133 39.735 40.800 0.113 0.000 1.025 89 D HN -0.339 8.424 8.370 0.175 -0.288 0.419 90 E N -1.657 118.580 120.200 0.061 0.000 2.153 90 E HA -0.296 nan 4.350 nan 0.000 0.194 90 E C 0.538 177.159 176.600 0.035 0.000 0.988 90 E CA 2.369 58.792 56.400 0.039 0.000 0.811 90 E CB -0.453 29.260 29.700 0.021 0.000 0.746 90 E HN 0.548 8.948 8.360 0.066 0.000 0.466 91 E N -1.677 118.548 120.200 0.042 0.000 2.358 91 E HA -0.136 nan 4.350 nan 0.000 0.195 91 E C -0.504 176.117 176.600 0.035 0.000 1.010 91 E CA -0.532 55.890 56.400 0.035 0.000 0.856 91 E CB -0.673 29.046 29.700 0.031 0.000 0.795 91 E HN -0.141 8.232 8.360 0.050 0.017 0.504 92 N N -1.580 117.146 118.700 0.045 0.000 2.758 92 N HA -0.276 nan 4.740 nan 0.000 0.248 92 N C -0.058 175.481 175.510 0.048 0.000 1.076 92 N CA 0.451 53.530 53.050 0.048 0.000 0.696 92 N CB -0.481 38.029 38.487 0.039 0.000 0.979 92 N HN -0.251 8.060 8.380 0.052 0.099 0.550 93 T N -7.832 106.755 114.554 0.055 0.000 3.016 93 T HA 0.303 nan 4.350 nan 0.000 0.271 93 T C 0.966 175.721 174.700 0.093 0.000 0.968 93 T CA -0.464 61.673 62.100 0.063 0.000 0.891 93 T CB 1.266 70.160 68.868 0.043 0.000 1.149 93 T HN -0.202 8.308 8.240 0.058 -0.235 0.524 94 G N 1.730 110.579 108.800 0.081 0.000 2.184 94 G HA2 -0.436 nan 3.960 nan 0.000 0.264 94 G HA3 -0.436 nan 3.960 nan 0.000 0.264 94 G C 0.246 175.200 174.900 0.090 0.000 0.975 94 G CA 0.939 46.075 45.100 0.061 0.000 0.642 94 G HN 0.071 8.868 8.290 0.071 -0.464 0.536 95 A N 0.816 123.732 122.820 0.160 0.000 1.978 95 A HA -0.269 nan 4.320 nan 0.000 0.220 95 A C 1.426 179.178 177.584 0.280 0.000 1.170 95 A CA 2.808 55.028 52.037 0.304 0.000 0.636 95 A CB -0.378 18.702 19.000 0.134 0.000 0.810 95 A HN -0.454 7.714 8.150 0.118 0.053 0.448 96 D N -2.542 117.956 120.400 0.163 0.000 2.221 96 D HA -0.205 nan 4.640 nan 0.000 0.204 96 D C 1.545 177.897 176.300 0.087 0.000 0.982 96 D CA 2.469 56.592 54.000 0.204 0.000 0.857 96 D CB -0.423 40.547 40.800 0.283 0.000 0.934 96 D HN 0.353 8.780 8.370 0.127 0.019 0.475 97 R N -3.379 116.974 120.500 -0.244 0.000 2.200 97 R HA -0.045 nan 4.340 nan 0.000 0.208 97 R C 0.132 176.272 176.300 -0.266 0.000 1.033 97 R CA 0.720 56.457 56.100 -0.604 0.000 1.000 97 R CB 0.864 30.603 30.300 -0.935 0.000 0.906 97 R HN -0.636 7.492 8.270 -0.173 0.039 0.462 98 L N 0.545 121.729 121.223 -0.065 0.000 2.315 98 L HA 0.040 nan 4.340 nan 0.000 0.283 98 L C -1.660 175.160 176.870 -0.083 0.000 1.089 98 L CA 0.157 54.939 54.840 -0.097 0.000 0.833 98 L CB -0.249 41.768 42.059 -0.070 0.000 1.170 98 L HN -0.688 7.465 8.230 0.059 0.112 0.442 99 M N -0.886 118.629 119.600 -0.141 0.000 2.721 99 M HA 0.644 nan 4.480 nan 0.000 0.271 99 M C -1.075 175.146 176.300 -0.132 0.000 1.259 99 M CA -1.370 53.874 55.300 -0.095 0.000 0.835 99 M CB 3.857 36.460 32.600 0.006 0.000 1.689 99 M HN 0.113 8.299 8.290 -0.173 0.000 0.470 100 T N -4.191 110.303 114.554 -0.100 0.000 2.860 100 T HA 0.142 nan 4.350 nan 0.000 0.299 100 T C 0.923 175.576 174.700 -0.078 0.000 1.045 100 T CA -0.294 61.745 62.100 -0.102 0.000 1.071 100 T CB 1.160 69.982 68.868 -0.076 0.000 0.985 100 T HN 0.201 8.402 8.240 -0.066 0.000 0.537 101 Q N 4.056 123.807 119.800 -0.081 0.000 2.096 101 Q HA -0.475 nan 4.340 nan 0.000 0.204 101 Q C 1.651 177.611 176.000 -0.066 0.000 0.982 101 Q CA 4.039 59.800 55.803 -0.069 0.000 0.850 101 Q CB -0.470 28.229 28.738 -0.066 0.000 0.901 101 Q HN 0.776 8.992 8.270 -0.090 0.000 0.422 102 R N -1.274 119.186 120.500 -0.067 0.000 2.081 102 R HA -0.259 nan 4.340 nan 0.000 0.235 102 R C 1.970 178.204 176.300 -0.109 0.000 1.131 102 R CA 2.977 59.027 56.100 -0.083 0.000 0.960 102 R CB -0.326 29.934 30.300 -0.066 0.000 0.856 102 R HN -0.007 8.225 8.270 -0.063 0.000 0.436 103 C N -0.651 118.615 119.300 -0.057 0.000 2.429 103 C HA -0.269 nan 4.460 nan 0.000 0.277 103 C C 1.924 176.902 174.990 -0.021 0.000 1.262 103 C CA 3.491 62.505 59.018 -0.006 0.000 1.733 103 C CB -1.729 26.049 27.740 0.063 0.000 2.010 103 C HN -0.403 7.727 8.230 -0.042 0.074 0.483 104 K N -0.322 120.064 120.400 -0.022 0.000 2.026 104 K HA -0.433 nan 4.320 nan 0.000 0.208 104 K C 2.167 178.742 176.600 -0.042 0.000 1.048 104 K CA 3.988 60.272 56.287 -0.006 0.000 0.929 104 K CB -0.363 32.127 32.500 -0.018 0.000 0.713 104 K HN 0.060 8.218 8.250 -0.033 0.072 0.439 105 D N -0.051 120.298 120.400 -0.085 0.000 2.104 105 D HA -0.259 nan 4.640 nan 0.000 0.194 105 D C 2.637 178.832 176.300 -0.175 0.000 0.994 105 D CA 3.298 57.234 54.000 -0.107 0.000 0.830 105 D CB -0.592 40.142 40.800 -0.110 0.000 0.959 105 D HN 0.123 8.443 8.370 -0.084 0.000 0.452 106 K N -0.701 119.498 120.400 -0.336 0.000 2.097 106 K HA -0.146 nan 4.320 nan 0.000 0.205 106 K C 2.559 178.907 176.600 -0.421 0.000 1.050 106 K CA 1.863 57.772 56.287 -0.630 0.000 0.938 106 K CB -0.355 31.279 32.500 -1.444 0.000 0.718 106 K HN -0.352 7.704 8.250 -0.323 0.000 0.442 107 L N -0.005 121.129 121.223 -0.149 0.000 2.056 107 L HA -0.358 nan 4.340 nan 0.000 0.207 107 L C 1.559 178.482 176.870 0.089 0.000 1.078 107 L CA 3.160 58.110 54.840 0.183 0.000 0.749 107 L CB -0.261 41.942 42.059 0.240 0.000 0.901 107 L HN 0.304 8.430 8.230 -0.174 0.000 0.433 108 N N -0.886 117.832 118.700 0.030 0.000 2.188 108 N HA -0.321 nan 4.740 nan 0.000 0.184 108 N C 2.345 177.863 175.510 0.014 0.000 1.018 108 N CA 2.983 56.050 53.050 0.029 0.000 0.858 108 N CB -0.638 37.859 38.487 0.018 0.000 0.989 108 N HN 0.281 8.556 8.380 -0.000 0.105 0.426 109 A N 0.010 122.819 122.820 -0.017 0.000 1.930 109 A HA -0.167 nan 4.320 nan 0.000 0.217 109 A C 2.085 179.678 177.584 0.015 0.000 1.175 109 A CA 2.799 54.826 52.037 -0.017 0.000 0.627 109 A CB -0.518 18.450 19.000 -0.054 0.000 0.815 109 A HN -0.400 7.720 8.150 -0.051 0.000 0.443 110 L N -1.032 120.224 121.223 0.055 0.000 2.093 110 L HA -0.298 nan 4.340 nan 0.000 0.208 110 L C 1.535 178.447 176.870 0.068 0.000 1.085 110 L CA 2.170 57.070 54.840 0.100 0.000 0.755 110 L CB -0.706 41.489 42.059 0.226 0.000 0.904 110 L HN -0.184 8.002 8.230 0.049 0.074 0.435 111 A N -0.694 122.161 122.820 0.058 0.000 1.940 111 A HA -0.345 nan 4.320 nan 0.000 0.219 111 A C 2.289 179.895 177.584 0.037 0.000 1.176 111 A CA 3.159 55.221 52.037 0.043 0.000 0.631 111 A CB -1.049 17.974 19.000 0.038 0.000 0.814 111 A HN 0.084 8.189 8.150 0.064 0.083 0.446 112 I N -2.742 117.844 120.570 0.026 0.000 2.233 112 I HA -0.537 nan 4.170 nan 0.000 0.243 112 I C 1.801 177.918 176.117 0.000 0.000 1.093 112 I CA 3.620 64.928 61.300 0.013 0.000 1.380 112 I CB -0.074 37.929 38.000 0.004 0.000 1.067 112 I HN -0.693 7.424 8.210 0.026 0.109 0.413 113 S N 0.523 116.219 115.700 -0.006 0.000 2.402 113 S HA -0.310 nan 4.470 nan 0.000 0.229 113 S C 2.313 176.874 174.600 -0.066 0.000 1.021 113 S CA 3.391 61.566 58.200 -0.042 0.000 0.974 113 S CB -0.036 63.140 63.200 -0.040 0.000 0.800 113 S HN -0.533 7.781 8.310 0.007 0.000 0.484 114 V N 3.097 123.017 119.914 0.011 0.000 2.295 114 V HA -0.412 nan 4.120 nan 0.000 0.246 114 V C 1.845 178.005 176.094 0.110 0.000 1.049 114 V CA 4.436 66.794 62.300 0.097 0.000 1.024 114 V CB -0.801 31.139 31.823 0.195 0.000 0.648 114 V HN 0.231 8.429 8.190 0.034 0.013 0.447 115 M N -2.601 117.045 119.600 0.078 0.000 2.229 115 M HA -0.385 nan 4.480 nan 0.000 0.264 115 M C 2.028 178.340 176.300 0.020 0.000 1.063 115 M CA 3.757 59.102 55.300 0.075 0.000 1.114 115 M CB -0.226 32.406 32.600 0.054 0.000 1.387 115 M HN -0.555 7.772 8.290 0.062 0.000 0.420 116 N N -2.135 116.543 118.700 -0.037 0.000 2.216 116 N HA -0.132 nan 4.740 nan 0.000 0.183 116 N C 1.422 176.834 175.510 -0.164 0.000 1.017 116 N CA 2.429 55.433 53.050 -0.077 0.000 0.861 116 N CB 0.435 38.874 38.487 -0.081 0.000 0.986 116 N HN -0.417 7.842 8.380 -0.032 0.102 0.428 117 Q N -1.171 118.443 119.800 -0.310 0.000 2.083 117 Q HA -0.127 nan 4.340 nan 0.000 0.198 117 Q C -0.023 175.589 176.000 -0.647 0.000 0.969 117 Q CA 2.239 57.643 55.803 -0.665 0.000 0.838 117 Q CB 1.229 29.224 28.738 -1.238 0.000 0.900 117 Q HN -0.328 7.693 8.270 -0.263 0.091 0.436 118 W N -2.395 118.910 121.300 0.008 0.000 2.492 118 W HA 0.447 nan 4.660 nan 0.000 0.287 118 W C -2.604 173.919 176.519 0.007 0.000 1.008 118 W CA -3.031 54.319 57.345 0.008 0.000 1.557 118 W CB 0.214 29.681 29.460 0.011 0.000 1.419 118 W HN 0.167 8.337 8.180 -0.017 0.000 0.408 119 P HA -0.209 nan 4.420 nan 0.000 0.262 119 P C 0.194 177.561 177.300 0.111 0.000 1.182 119 P CA 2.176 65.338 63.100 0.104 0.000 0.761 119 P CB 0.291 32.029 31.700 0.064 0.000 0.795 120 G N 0.582 109.435 108.800 0.089 0.000 2.217 120 G HA2 -0.371 nan 3.960 nan 0.000 0.246 120 G HA3 -0.371 nan 3.960 nan 0.000 0.246 120 G C -1.027 173.917 174.900 0.073 0.000 0.990 120 G CA -0.093 45.049 45.100 0.070 0.000 0.627 120 G HN 0.088 8.426 8.290 0.081 0.000 0.522 121 V N 1.720 121.702 119.914 0.113 0.000 2.483 121 V HA 0.114 nan 4.120 nan 0.000 0.295 121 V C -1.147 175.012 176.094 0.108 0.000 1.035 121 V CA -0.588 61.771 62.300 0.099 0.000 0.896 121 V CB 0.863 32.758 31.823 0.119 0.000 0.986 121 V HN -0.169 8.037 8.190 0.157 0.077 0.447 122 K N 4.113 124.548 120.400 0.059 0.000 2.221 122 K HA 0.461 nan 4.320 nan 0.000 0.243 122 K C -1.657 174.953 176.600 0.017 0.000 0.968 122 K CA -1.959 54.354 56.287 0.042 0.000 0.846 122 K CB 3.606 36.114 32.500 0.013 0.000 1.141 122 K HN 0.448 8.718 8.250 0.032 0.000 0.434 123 L N 0.433 121.655 121.223 -0.000 0.000 2.426 123 L HA 0.220 nan 4.340 nan 0.000 0.271 123 L C -1.718 175.070 176.870 -0.136 0.000 1.169 123 L CA 0.239 55.051 54.840 -0.046 0.000 0.836 123 L CB 1.118 43.155 42.059 -0.036 0.000 1.112 123 L HN 0.244 8.480 8.230 0.010 0.000 0.465 124 R N 5.062 125.458 120.500 -0.173 0.000 2.574 124 R HA 0.695 nan 4.340 nan 0.000 0.288 124 R C -2.127 174.022 176.300 -0.252 0.000 1.004 124 R CA -1.144 54.821 56.100 -0.224 0.000 0.895 124 R CB 3.789 34.004 30.300 -0.142 0.000 1.191 124 R HN 0.560 8.734 8.270 -0.160 0.000 0.444 125 V N 7.788 127.500 119.914 -0.336 0.000 2.370 125 V HA 0.544 nan 4.120 nan 0.000 0.279 125 V C -0.262 175.779 176.094 -0.088 0.000 1.029 125 V CA -0.583 61.587 62.300 -0.217 0.000 0.870 125 V CB 0.696 32.387 31.823 -0.219 0.000 0.984 125 V HN 0.893 8.789 8.190 -0.491 0.000 0.451 126 T N 3.195 117.710 114.554 -0.065 0.000 3.037 126 T HA 0.152 nan 4.350 nan 0.000 0.251 126 T C -0.118 174.587 174.700 0.009 0.000 1.079 126 T CA 0.340 62.426 62.100 -0.023 0.000 1.067 126 T CB 0.915 69.762 68.868 -0.035 0.000 0.948 126 T HN 0.852 8.925 8.240 -0.100 0.107 0.496 127 E N 0.042 120.255 120.200 0.022 0.000 2.347 127 E HA 0.223 nan 4.350 nan 0.000 0.285 127 E C -2.026 174.696 176.600 0.203 0.000 0.925 127 E CA -0.359 56.090 56.400 0.082 0.000 0.779 127 E CB 2.674 32.370 29.700 -0.006 0.000 1.233 127 E HN -0.765 7.594 8.360 -0.001 0.000 0.414 128 G N 4.401 113.365 108.800 0.272 0.000 3.364 128 G HA2 0.451 nan 3.960 nan 0.000 0.191 128 G HA3 0.451 nan 3.960 nan 0.000 0.191 128 G C -1.529 173.651 174.900 0.466 0.000 1.352 128 G CA -0.712 44.596 45.100 0.347 0.000 0.758 128 G HN 0.148 8.790 8.290 0.230 -0.213 0.730 129 W N 2.333 123.755 121.300 0.203 0.000 2.397 129 W HA -0.169 nan 4.660 nan 0.000 0.327 129 W C -1.443 175.215 176.519 0.231 0.000 1.421 129 W CA -0.097 57.373 57.345 0.208 0.000 1.288 129 W CB 0.276 29.831 29.460 0.158 0.000 1.312 129 W HN -0.199 8.271 8.180 0.482 0.000 0.559 130 D N 7.990 128.385 120.400 -0.007 0.000 2.329 130 D HA 0.113 nan 4.640 nan 0.000 0.232 130 D C -0.350 175.711 176.300 -0.399 0.000 1.088 130 D CA -1.456 52.482 54.000 -0.104 0.000 0.835 130 D CB 1.593 42.507 40.800 0.189 0.000 1.078 130 D HN -0.014 8.396 8.370 0.256 0.114 0.495 131 E N 3.701 123.546 120.200 -0.591 0.000 2.400 131 E HA 0.053 nan 4.350 nan 0.000 0.195 131 E C 0.363 176.771 176.600 -0.320 0.000 1.012 131 E CA 0.952 56.999 56.400 -0.588 0.000 0.875 131 E CB 0.693 30.016 29.700 -0.630 0.000 0.859 131 E HN 0.424 8.496 8.360 -0.481 0.000 0.498 132 D N -0.697 119.502 120.400 -0.335 0.000 2.643 132 D HA 0.196 nan 4.640 nan 0.000 0.244 132 D C 0.066 176.046 176.300 -0.533 0.000 1.257 132 D CA -0.127 53.610 54.000 -0.438 0.000 0.831 132 D CB -0.026 40.459 40.800 -0.525 0.000 1.043 132 D HN -0.202 8.188 8.370 -0.336 -0.222 0.488 133 G N -0.296 108.381 108.800 -0.205 0.000 2.390 133 G HA2 -0.403 nan 3.960 nan 0.000 0.299 133 G HA3 -0.403 nan 3.960 nan 0.000 0.299 133 G C 0.116 174.999 174.900 -0.028 0.000 1.002 133 G CA 0.914 46.000 45.100 -0.022 0.000 0.979 133 G HN 0.353 8.593 8.290 -0.084 0.000 0.513 134 H N -1.633 117.428 119.070 -0.014 0.000 2.524 134 H HA 0.081 nan 4.556 nan 0.000 0.280 134 H C -0.422 174.606 175.328 -0.500 0.000 1.018 134 H CA -0.237 55.648 56.048 -0.272 0.000 1.165 134 H CB 0.520 30.041 29.762 -0.403 0.000 1.411 134 H HN 0.012 8.670 8.280 -0.197 -0.496 0.569 135 H N -1.440 117.715 119.070 0.142 0.000 2.855 135 H HA 0.271 nan 4.556 nan 0.000 0.363 135 H C -0.764 174.630 175.328 0.110 0.000 1.185 135 H CA -1.375 54.676 56.048 0.005 0.000 1.174 135 H CB 3.292 32.879 29.762 -0.291 0.000 1.857 135 H HN -0.375 7.982 8.280 0.280 0.091 0.565 136 S N 1.793 117.611 115.700 0.196 0.000 2.580 136 S HA -0.156 nan 4.470 nan 0.000 0.266 136 S C 0.168 174.869 174.600 0.168 0.000 1.354 136 S CA 1.009 59.288 58.200 0.131 0.000 1.008 136 S CB 0.790 64.025 63.200 0.058 0.000 0.898 136 S HN 0.262 8.692 8.310 0.200 0.000 0.555 137 E N 0.984 121.239 120.200 0.092 0.000 2.452 137 E HA -0.269 nan 4.350 nan 0.000 0.261 137 E C 0.143 176.673 176.600 -0.115 0.000 0.987 137 E CA 1.655 58.075 56.400 0.035 0.000 0.926 137 E CB -0.033 29.653 29.700 -0.024 0.000 0.934 137 E HN 0.125 8.520 8.360 0.059 0.000 0.452 138 E N -0.538 119.459 120.200 -0.339 0.000 3.070 138 E HA -0.395 nan 4.350 nan 0.000 0.285 138 E C -0.820 175.425 176.600 -0.593 0.000 0.972 138 E CA 0.371 56.087 56.400 -1.139 0.000 0.915 138 E CB -0.878 28.305 29.700 -0.862 0.000 1.466 138 E HN 0.540 8.783 8.360 -0.195 0.000 0.432 139 S N -1.763 113.857 115.700 -0.133 0.000 2.562 139 S HA -0.059 nan 4.470 nan 0.000 0.281 139 S C 1.407 176.053 174.600 0.077 0.000 1.333 139 S CA -0.555 57.580 58.200 -0.109 0.000 1.052 139 S CB 0.750 63.739 63.200 -0.352 0.000 0.884 139 S HN -0.624 7.706 8.310 0.091 0.035 0.506 140 L N 7.350 128.632 121.223 0.098 0.000 2.465 140 L HA -0.190 nan 4.340 nan 0.000 0.224 140 L C 1.391 178.314 176.870 0.088 0.000 1.145 140 L CA 2.097 57.027 54.840 0.150 0.000 0.834 140 L CB -0.554 41.549 42.059 0.073 0.000 0.944 140 L HN 0.599 8.863 8.230 0.057 0.000 0.451 141 H N -0.058 118.979 119.070 -0.054 0.000 2.457 141 H HA -0.225 nan 4.556 nan 0.000 0.294 141 H C 2.860 178.315 175.328 0.212 0.000 1.064 141 H CA 4.371 60.395 56.048 -0.040 0.000 1.330 141 H CB 0.041 29.610 29.762 -0.322 0.000 1.395 141 H HN -0.427 7.777 8.280 -0.023 0.062 0.541 142 Y N -2.373 118.198 120.300 0.452 0.000 2.497 142 Y HA -0.216 nan 4.550 nan 0.000 0.292 142 Y C 0.227 176.459 175.900 0.553 0.000 1.137 142 Y CA 1.215 59.595 58.100 0.467 0.000 1.285 142 Y CB -0.802 37.912 38.460 0.424 0.000 0.991 142 Y HN -0.393 7.809 8.280 0.097 0.137 0.556 143 E N -4.333 116.179 120.200 0.521 0.000 2.887 143 E HA 0.158 nan 4.350 nan 0.000 0.206 143 E C 0.336 176.995 176.600 0.098 0.000 0.983 143 E CA -1.599 54.958 56.400 0.262 0.000 1.141 143 E CB -0.539 29.233 29.700 0.121 0.000 1.061 143 E HN -0.737 7.722 8.360 0.435 0.162 0.468 144 G N 0.147 109.069 108.800 0.204 0.000 2.225 144 G HA2 -0.437 nan 3.960 nan 0.000 0.267 144 G HA3 -0.437 nan 3.960 nan 0.000 0.267 144 G C -0.181 174.741 174.900 0.036 0.000 1.024 144 G CA 1.025 46.169 45.100 0.073 0.000 0.784 144 G HN -0.361 8.234 8.290 0.508 0.000 0.507 145 R N -2.503 118.024 120.500 0.043 0.000 2.509 145 R HA 0.221 nan 4.340 nan 0.000 0.300 145 R C -2.342 173.931 176.300 -0.045 0.000 0.985 145 R CA -0.932 55.178 56.100 0.017 0.000 1.092 145 R CB 1.105 31.424 30.300 0.032 0.000 1.237 145 R HN 0.078 8.373 8.270 0.083 0.024 0.546 146 A N -3.221 119.491 122.820 -0.180 0.000 2.549 146 A HA 0.727 nan 4.320 nan 0.000 0.297 146 A C -2.668 174.604 177.584 -0.521 0.000 1.061 146 A CA -1.029 50.712 52.037 -0.494 0.000 0.690 146 A CB 3.353 21.823 19.000 -0.883 0.000 1.287 146 A HN -0.600 7.428 8.150 -0.110 0.056 0.402 147 V N -5.240 114.401 119.914 -0.455 0.000 2.925 147 V HA 0.697 nan 4.120 nan 0.000 0.311 147 V C -2.070 173.887 176.094 -0.228 0.000 1.104 147 V CA -2.555 59.633 62.300 -0.186 0.000 0.954 147 V CB 3.408 35.181 31.823 -0.085 0.000 1.022 147 V HN 0.851 8.721 8.190 -0.533 0.000 0.427 148 D N 3.423 123.776 120.400 -0.078 0.000 2.256 148 D HA 0.862 nan 4.640 nan 0.000 0.240 148 D C -1.278 174.904 176.300 -0.196 0.000 1.062 148 D CA -0.253 53.619 54.000 -0.213 0.000 0.832 148 D CB 2.166 42.663 40.800 -0.505 0.000 1.135 148 D HN 0.428 8.709 8.370 0.021 0.101 0.484 149 I N -1.934 118.511 120.570 -0.208 0.000 3.002 149 I HA 1.024 nan 4.170 nan 0.000 0.310 149 I C -1.781 174.115 176.117 -0.369 0.000 1.087 149 I CA -2.589 58.563 61.300 -0.247 0.000 1.017 149 I CB 4.084 41.931 38.000 -0.256 0.000 1.226 149 I HN 0.643 8.742 8.210 -0.185 0.000 0.443 150 T N -2.725 111.589 114.554 -0.400 0.000 2.731 150 T HA 0.476 nan 4.350 nan 0.000 0.300 150 T C -1.813 172.700 174.700 -0.311 0.000 1.283 150 T CA -1.418 60.297 62.100 -0.642 0.000 1.005 150 T CB 2.873 71.499 68.868 -0.403 0.000 1.420 150 T HN 0.803 8.871 8.240 -0.287 0.000 0.503 151 T N -2.873 111.579 114.554 -0.170 0.000 2.918 151 T HA 0.598 nan 4.350 nan 0.000 0.283 151 T C 2.079 176.750 174.700 -0.048 0.000 1.001 151 T CA -1.963 60.089 62.100 -0.079 0.000 1.041 151 T CB 1.494 70.272 68.868 -0.150 0.000 1.028 151 T HN 0.152 8.359 8.240 -0.055 0.000 0.511 152 S N 1.373 117.048 115.700 -0.042 0.000 2.442 152 S HA -0.347 nan 4.470 nan 0.000 0.236 152 S C 0.385 174.971 174.600 -0.023 0.000 1.007 152 S CA 3.190 61.372 58.200 -0.031 0.000 0.965 152 S CB 0.088 63.277 63.200 -0.019 0.000 0.773 152 S HN 0.782 9.074 8.310 -0.031 0.000 0.504 153 D N -2.137 118.239 120.400 -0.041 0.000 2.340 153 D HA -0.022 nan 4.640 nan 0.000 0.220 153 D C 0.302 176.579 176.300 -0.039 0.000 1.039 153 D CA -0.492 53.479 54.000 -0.049 0.000 0.866 153 D CB -0.868 39.882 40.800 -0.084 0.000 0.913 153 D HN -0.141 8.158 8.370 -0.062 0.035 0.523 154 R N -3.074 117.433 120.500 0.012 0.000 3.627 154 R HA -0.457 nan 4.340 nan 0.000 0.281 154 R C -0.938 175.328 176.300 -0.056 0.000 1.140 154 R CA 0.936 57.081 56.100 0.074 0.000 0.761 154 R CB -2.175 28.155 30.300 0.049 0.000 1.181 154 R HN -0.344 7.748 8.270 0.019 0.190 0.472 155 D N -0.444 119.875 120.400 -0.135 0.000 2.402 155 D HA 0.075 nan 4.640 nan 0.000 0.235 155 D C 0.255 176.230 176.300 -0.542 0.000 1.226 155 D CA -1.756 52.079 54.000 -0.275 0.000 0.918 155 D CB 0.100 40.736 40.800 -0.275 0.000 1.043 155 D HN -0.422 8.153 8.370 -0.093 -0.260 0.506 156 R N 5.251 125.309 120.500 -0.736 0.000 2.200 156 R HA -0.317 nan 4.340 nan 0.000 0.234 156 R C 2.070 177.930 176.300 -0.733 0.000 1.127 156 R CA 2.723 58.067 56.100 -1.260 0.000 0.989 156 R CB -0.308 29.541 30.300 -0.752 0.000 0.869 156 R HN -0.025 7.957 8.270 -0.480 0.000 0.459 157 S N -0.571 114.885 115.700 -0.405 0.000 2.515 157 S HA -0.149 nan 4.470 nan 0.000 0.231 157 S C 1.035 175.554 174.600 -0.135 0.000 0.987 157 S CA 2.948 61.026 58.200 -0.203 0.000 0.936 157 S CB -0.336 62.779 63.200 -0.142 0.000 0.766 157 S HN -0.284 8.000 8.310 -0.377 -0.200 0.528 158 K N 0.050 120.308 120.400 -0.236 0.000 2.379 158 K HA 0.033 nan 4.320 nan 0.000 0.194 158 K C 1.683 178.353 176.600 0.116 0.000 1.031 158 K CA 1.252 57.444 56.287 -0.157 0.000 1.037 158 K CB 0.316 32.417 32.500 -0.666 0.000 0.824 158 K HN -0.217 7.631 8.250 -0.388 0.169 0.516 159 Y N -1.093 119.123 120.300 -0.140 0.000 2.274 159 Y HA -0.253 nan 4.550 nan 0.000 0.290 159 Y C 2.140 177.858 175.900 -0.304 0.000 1.145 159 Y CA 1.326 59.279 58.100 -0.244 0.000 1.203 159 Y CB -1.322 36.914 38.460 -0.373 0.000 0.984 159 Y HN -0.332 7.711 8.280 -0.119 0.166 0.533 160 G N -1.729 107.117 108.800 0.076 0.000 2.418 160 G HA2 -0.370 nan 3.960 nan 0.000 0.217 160 G HA3 -0.370 nan 3.960 nan 0.000 0.217 160 G C 0.992 175.975 174.900 0.140 0.000 1.158 160 G CA 1.973 47.181 45.100 0.179 0.000 0.771 160 G HN 0.292 8.689 8.290 0.178 0.000 0.545 161 M N 1.898 121.622 119.600 0.207 0.000 2.200 161 M HA -0.076 nan 4.480 nan 0.000 0.265 161 M C 1.419 177.863 176.300 0.241 0.000 1.066 161 M CA 0.853 56.294 55.300 0.236 0.000 1.127 161 M CB -0.336 32.484 32.600 0.367 0.000 1.379 161 M HN -0.546 7.882 8.290 0.234 0.003 0.420 162 L N -0.068 121.347 121.223 0.321 0.000 2.046 162 L HA -0.333 nan 4.340 nan 0.000 0.208 162 L C 1.390 178.290 176.870 0.050 0.000 1.077 162 L CA 3.118 58.101 54.840 0.238 0.000 0.747 162 L CB -0.813 41.327 42.059 0.134 0.000 0.896 162 L HN 0.052 8.399 8.230 0.332 0.082 0.432 163 A N -1.479 121.324 122.820 -0.028 0.000 1.908 163 A HA -0.392 nan 4.320 nan 0.000 0.218 163 A C 1.873 179.459 177.584 0.003 0.000 1.181 163 A CA 3.313 55.312 52.037 -0.063 0.000 0.627 163 A CB -1.008 17.930 19.000 -0.103 0.000 0.818 163 A HN 0.322 8.446 8.150 -0.045 0.000 0.445 164 R N -1.227 119.293 120.500 0.034 0.000 2.081 164 R HA -0.243 nan 4.340 nan 0.000 0.235 164 R C 2.173 178.493 176.300 0.033 0.000 1.131 164 R CA 2.106 58.228 56.100 0.036 0.000 0.960 164 R CB -0.758 29.566 30.300 0.039 0.000 0.856 164 R HN -0.672 7.548 8.270 0.050 0.080 0.436 165 L N -1.540 119.701 121.223 0.030 0.000 2.083 165 L HA -0.342 nan 4.340 nan 0.000 0.209 165 L C 2.046 178.960 176.870 0.073 0.000 1.083 165 L CA 2.885 57.739 54.840 0.023 0.000 0.752 165 L CB -0.614 41.446 42.059 0.002 0.000 0.899 165 L HN -0.078 8.102 8.230 0.041 0.075 0.433 166 A N -0.771 122.101 122.820 0.088 0.000 1.940 166 A HA -0.305 nan 4.320 nan 0.000 0.219 166 A C 1.980 179.711 177.584 0.246 0.000 1.176 166 A CA 3.413 55.560 52.037 0.182 0.000 0.631 166 A CB -0.922 18.076 19.000 -0.002 0.000 0.814 166 A HN 0.019 8.102 8.150 0.051 0.098 0.446 167 V N -1.765 118.227 119.914 0.130 0.000 2.307 167 V HA -0.382 nan 4.120 nan 0.000 0.245 167 V C 3.157 179.305 176.094 0.091 0.000 1.045 167 V CA 4.346 66.716 62.300 0.116 0.000 1.024 167 V CB -0.847 31.017 31.823 0.067 0.000 0.651 167 V HN -0.264 7.874 8.190 0.082 0.102 0.449 168 E N -0.516 119.722 120.200 0.063 0.000 2.338 168 E HA -0.194 nan 4.350 nan 0.000 0.197 168 E C 1.502 178.120 176.600 0.030 0.000 1.007 168 E CA 2.194 58.615 56.400 0.035 0.000 0.849 168 E CB -1.083 28.624 29.700 0.013 0.000 0.774 168 E HN 0.037 8.431 8.360 0.058 0.000 0.506 169 A N -3.639 119.217 122.820 0.061 0.000 2.169 169 A HA 0.031 nan 4.320 nan 0.000 0.212 169 A C 0.110 177.661 177.584 -0.054 0.000 1.153 169 A CA 0.197 52.249 52.037 0.025 0.000 0.756 169 A CB 0.115 19.172 19.000 0.095 0.000 0.813 169 A HN -0.164 7.888 8.150 0.104 0.160 0.471 170 G N -3.297 105.498 108.800 -0.008 0.000 2.163 170 G HA2 -0.237 nan 3.960 nan 0.000 0.213 170 G HA3 -0.237 nan 3.960 nan 0.000 0.213 170 G C -0.184 174.676 174.900 -0.066 0.000 0.991 170 G CA -0.449 44.619 45.100 -0.053 0.000 0.653 170 G HN -0.557 7.595 8.290 0.061 0.175 0.518 171 F N 0.367 120.334 119.950 0.029 0.000 2.572 171 F HA -0.190 nan 4.527 nan 0.000 0.370 171 F C -0.006 175.845 175.800 0.084 0.000 1.103 171 F CA 1.737 59.764 58.000 0.045 0.000 1.286 171 F CB 0.410 39.431 39.000 0.035 0.000 1.105 171 F HN -0.555 7.875 8.300 0.216 0.000 0.583 172 D N 1.285 121.859 120.400 0.289 0.000 2.269 172 D HA -0.209 nan 4.640 nan 0.000 0.208 172 D C -0.649 175.886 176.300 0.392 0.000 0.963 172 D CA 2.576 56.730 54.000 0.257 0.000 0.864 172 D CB 0.862 41.772 40.800 0.184 0.000 0.936 172 D HN 0.059 8.599 8.370 0.284 0.000 0.505 173 W N -2.756 118.654 121.300 0.183 0.000 3.439 173 W HA 0.091 nan 4.660 nan 0.000 0.323 173 W C -2.863 173.769 176.519 0.189 0.000 1.174 173 W CA 0.135 57.587 57.345 0.177 0.000 1.224 173 W CB 3.101 32.648 29.460 0.145 0.000 1.348 173 W HN -0.664 7.771 8.180 0.474 0.030 0.498 174 V N 7.689 127.492 119.914 -0.186 0.000 2.577 174 V HA 0.740 nan 4.120 nan 0.000 0.303 174 V C -2.864 173.022 176.094 -0.347 0.000 1.042 174 V CA -1.046 61.150 62.300 -0.174 0.000 0.872 174 V CB 3.237 35.017 31.823 -0.071 0.000 0.998 174 V HN 0.780 8.733 8.190 -0.395 0.000 0.423 175 Y N 8.651 128.731 120.300 -0.367 0.000 2.331 175 Y HA 0.535 nan 4.550 nan 0.000 0.326 175 Y C -2.633 173.284 175.900 0.029 0.000 1.020 175 Y CA -3.042 54.879 58.100 -0.299 0.000 1.136 175 Y CB 3.534 41.640 38.460 -0.589 0.000 1.157 175 Y HN 0.967 9.249 8.280 0.004 0.000 0.444 176 Y N 10.197 130.392 120.300 -0.174 0.000 2.604 176 Y HA -0.036 nan 4.550 nan 0.000 0.341 176 Y C -0.488 175.075 175.900 -0.563 0.000 1.249 176 Y CA -1.635 56.343 58.100 -0.203 0.000 1.926 176 Y CB -1.351 37.095 38.460 -0.023 0.000 1.941 176 Y HN 0.643 9.066 8.280 0.238 0.000 0.426 177 E N 5.384 125.220 120.200 -0.607 0.000 2.051 177 E HA -0.342 nan 4.350 nan 0.000 0.192 177 E C -0.614 175.811 176.600 -0.293 0.000 0.991 177 E CA 2.955 58.835 56.400 -0.866 0.000 0.799 177 E CB 0.547 29.994 29.700 -0.422 0.000 0.748 177 E HN 0.312 8.417 8.360 -0.366 0.036 0.449 178 S N -3.928 111.691 115.700 -0.135 0.000 2.651 178 S HA 0.319 nan 4.470 nan 0.000 0.279 178 S C 0.933 175.648 174.600 0.191 0.000 1.148 178 S CA -1.120 57.118 58.200 0.063 0.000 0.837 178 S CB 2.971 66.056 63.200 -0.191 0.000 1.138 178 S HN -0.477 7.714 8.310 -0.198 0.000 0.478 179 K N 1.798 122.246 120.400 0.080 0.000 2.209 179 K HA -0.208 nan 4.320 nan 0.000 0.204 179 K C 0.678 177.374 176.600 0.159 0.000 1.048 179 K CA 2.563 58.871 56.287 0.035 0.000 0.940 179 K CB -0.591 31.808 32.500 -0.169 0.000 0.729 179 K HN 0.623 8.890 8.250 0.028 0.000 0.451 180 A N -3.973 118.898 122.820 0.086 0.000 2.169 180 A HA -0.016 nan 4.320 nan 0.000 0.212 180 A C -0.987 176.732 177.584 0.225 0.000 1.153 180 A CA 0.739 52.887 52.037 0.185 0.000 0.756 180 A CB 0.641 19.715 19.000 0.124 0.000 0.813 180 A HN -0.428 7.683 8.150 -0.012 0.032 0.471 181 H N -7.449 111.692 119.070 0.118 0.000 2.969 181 H HA 0.154 nan 4.556 nan 0.000 0.304 181 H C -2.173 173.070 175.328 -0.142 0.000 1.400 181 H CA -1.164 54.798 56.048 -0.144 0.000 1.182 181 H CB 0.971 30.677 29.762 -0.092 0.000 1.865 181 H HN -0.607 7.459 8.280 -0.100 0.155 0.512 182 I N -1.491 119.054 120.570 -0.041 0.000 2.354 182 I HA 0.475 nan 4.170 nan 0.000 0.292 182 I C -1.357 174.804 176.117 0.073 0.000 0.989 182 I CA -2.427 58.827 61.300 -0.078 0.000 1.188 182 I CB 0.385 38.230 38.000 -0.258 0.000 1.342 182 I HN 0.369 8.484 8.210 -0.159 0.000 0.457 183 H N 9.015 128.118 119.070 0.056 0.000 2.562 183 H HA 0.374 nan 4.556 nan 0.000 0.314 183 H C -1.665 173.640 175.328 -0.038 0.000 1.079 183 H CA -0.482 55.613 56.048 0.078 0.000 1.349 183 H CB 1.370 31.299 29.762 0.279 0.000 1.432 183 H HN 0.937 9.232 8.280 0.189 0.098 0.479 184 C N 7.600 126.592 119.300 -0.513 0.000 2.441 184 C HA 0.761 nan 4.460 nan 0.000 0.318 184 C C -1.878 172.849 174.990 -0.440 0.000 1.222 184 C CA -1.673 57.022 59.018 -0.538 0.000 1.474 184 C CB 2.202 29.212 27.740 -1.218 0.000 2.125 184 C HN 1.041 8.895 8.230 -0.626 0.000 0.479 185 S N 2.495 118.203 115.700 0.014 0.000 2.632 185 S HA 0.859 nan 4.470 nan 0.000 0.289 185 S C -1.792 173.000 174.600 0.320 0.000 1.115 185 S CA -1.680 56.599 58.200 0.132 0.000 0.889 185 S CB 2.715 66.013 63.200 0.163 0.000 1.116 185 S HN 0.906 9.336 8.310 0.201 0.000 0.486 186 V N -7.083 112.956 119.914 0.207 0.000 3.102 186 V HA 0.791 nan 4.120 nan 0.000 0.312 186 V C -1.213 174.930 176.094 0.081 0.000 1.135 186 V CA -2.820 59.569 62.300 0.149 0.000 1.022 186 V CB 3.147 35.016 31.823 0.075 0.000 1.056 186 V HN 0.424 8.694 8.190 0.134 0.000 0.436 187 K N 1.238 121.670 120.400 0.053 0.000 2.180 187 K HA 0.269 nan 4.320 nan 0.000 0.251 187 K C -0.480 176.124 176.600 0.007 0.000 1.014 187 K CA 0.014 56.317 56.287 0.027 0.000 0.913 187 K CB 0.810 33.321 32.500 0.018 0.000 1.008 187 K HN 0.445 9.094 8.250 0.051 -0.369 0.490 188 A N 0.436 123.254 122.820 -0.003 0.000 2.287 188 A HA 0.164 nan 4.320 nan 0.000 0.273 188 A C 0.906 178.476 177.584 -0.023 0.000 1.091 188 A CA -0.985 51.040 52.037 -0.019 0.000 0.817 188 A CB 0.905 19.889 19.000 -0.027 0.000 1.069 188 A HN 0.506 8.655 8.150 -0.001 0.000 0.492 189 E N 0.611 120.791 120.200 -0.032 0.000 2.153 189 E HA -0.364 nan 4.350 nan 0.000 0.194 189 E C 2.143 178.728 176.600 -0.025 0.000 0.988 189 E CA 3.225 59.607 56.400 -0.031 0.000 0.811 189 E CB -0.729 28.948 29.700 -0.038 0.000 0.746 189 E HN 0.619 8.956 8.360 -0.039 0.000 0.466 190 N N -3.270 115.414 118.700 -0.026 0.000 2.205 190 N HA -0.270 nan 4.740 nan 0.000 0.186 190 N C 1.126 176.626 175.510 -0.016 0.000 1.015 190 N CA 2.764 55.801 53.050 -0.022 0.000 0.862 190 N CB -0.529 37.943 38.487 -0.025 0.000 0.986 190 N HN 0.136 8.482 8.380 -0.031 0.015 0.429 191 S N -1.453 114.238 115.700 -0.014 0.000 2.446 191 S HA 0.007 nan 4.470 nan 0.000 0.225 191 S C 2.449 177.046 174.600 -0.005 0.000 1.016 191 S CA 1.525 59.720 58.200 -0.008 0.000 0.943 191 S CB 0.703 63.900 63.200 -0.004 0.000 0.786 191 S HN -0.571 7.594 8.310 -0.016 0.135 0.508 192 V N -3.183 116.725 119.914 -0.009 0.000 2.515 192 V HA -0.081 nan 4.120 nan 0.000 0.250 192 V C 0.255 176.344 176.094 -0.008 0.000 1.058 192 V CA 1.686 63.981 62.300 -0.008 0.000 1.064 192 V CB -0.179 31.635 31.823 -0.015 0.000 0.675 192 V HN -0.628 7.452 8.190 -0.013 0.103 0.461 193 A N 0.069 122.882 122.820 -0.011 0.000 3.064 193 A HA 0.275 nan 4.320 nan 0.000 0.339 193 A C -1.322 176.257 177.584 -0.009 0.000 1.078 193 A CA -1.077 50.954 52.037 -0.010 0.000 0.869 193 A CB 0.236 19.228 19.000 -0.013 0.000 1.067 193 A HN -0.531 7.604 8.150 -0.013 0.008 0.480 194 A N 0.835 123.651 122.820 -0.007 0.000 2.401 194 A HA 0.089 nan 4.320 nan 0.000 0.259 194 A C -0.075 177.506 177.584 -0.005 0.000 1.103 194 A CA 0.015 52.048 52.037 -0.006 0.000 0.789 194 A CB 0.558 19.555 19.000 -0.004 0.000 1.035 194 A HN 0.033 8.181 8.150 -0.005 0.000 0.491 195 K N 0.000 120.396 120.400 -0.006 0.000 2.780 195 K HA 0.000 nan 4.320 nan 0.000 0.191 195 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 195 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 195 K HN 0.000 8.246 8.250 -0.007 0.000 0.543