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 3lmn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEGGAADLDT QRSDIATLLK TSLRKGDTWY LVDSRWFKQW KKYVGFDSWD DATA SEQUENCE KYQMGDQNVY PGPIDNSGLL KDGDAQSLKE HLIDELDYIL LPTEGWNKLV DATA SEQUENCE SWYTLMEGQE PIARKVVEQG MFVKHCKVEV YL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 E N 0.114 120.320 120.200 0.011 0.000 2.451 3 E HA 0.433 4.783 4.350 -0.000 0.000 0.194 3 E C 1.751 178.367 176.600 0.027 0.000 1.027 3 E CA 0.731 57.166 56.400 0.058 0.000 0.914 3 E CB -0.852 28.871 29.700 0.038 0.000 1.054 3 E HN 2.396 nan 8.360 nan 0.000 0.461 4 G N -1.215 107.583 108.800 -0.003 0.000 2.179 4 G HA2 0.062 4.022 3.960 -0.000 0.000 0.257 4 G HA3 0.062 4.022 3.960 -0.000 0.000 0.257 4 G C 1.455 176.358 174.900 0.006 0.000 1.010 4 G CA 1.132 46.228 45.100 -0.007 0.000 0.736 4 G HN 1.923 nan 8.290 nan 0.000 0.513 5 G N -1.866 106.937 108.800 0.005 0.000 2.253 5 G HA2 0.280 4.240 3.960 -0.000 0.000 0.209 5 G HA3 0.280 4.240 3.960 -0.000 0.000 0.209 5 G C 0.966 175.889 174.900 0.038 0.000 0.997 5 G CA 1.063 46.174 45.100 0.020 0.000 0.640 5 G HN 2.213 nan 8.290 nan 0.000 0.496 6 A N 0.774 123.604 122.820 0.017 0.000 2.429 6 A HA 0.767 5.087 4.320 -0.000 0.000 0.242 6 A C 1.267 178.746 177.584 -0.175 0.000 1.088 6 A CA 1.146 53.166 52.037 -0.029 0.000 0.784 6 A CB 0.029 18.929 19.000 -0.167 0.000 1.038 6 A HN 2.174 nan 8.150 nan 0.000 0.501 7 A N 1.287 123.860 122.820 -0.412 0.000 2.507 7 A HA 0.411 4.731 4.320 -0.000 0.000 0.235 7 A C 0.418 177.789 177.584 -0.356 0.000 1.070 7 A CA 0.261 52.091 52.037 -0.345 0.000 0.768 7 A CB -0.395 18.357 19.000 -0.414 0.000 1.011 7 A HN 1.066 nan 8.150 nan 0.000 0.502 8 D N 0.743 121.019 120.400 -0.206 0.000 2.362 8 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 8 D C 0.911 177.076 176.300 -0.227 0.000 1.212 8 D CA -0.200 53.692 54.000 -0.180 0.000 0.902 8 D CB 0.182 40.911 40.800 -0.119 0.000 1.180 8 D HN 0.326 nan 8.370 nan 0.000 0.445 9 L N -0.128 120.965 121.223 -0.217 0.000 2.093 9 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 9 L C 1.706 178.452 176.870 -0.206 0.000 1.085 9 L CA 1.271 55.956 54.840 -0.259 0.000 0.755 9 L CB -0.541 41.307 42.059 -0.352 0.000 0.904 9 L HN 0.406 nan 8.230 nan 0.000 0.435 10 D N -0.081 120.223 120.400 -0.159 0.000 2.123 10 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 10 D C 2.182 178.450 176.300 -0.054 0.000 0.992 10 D CA 1.871 55.809 54.000 -0.104 0.000 0.833 10 D CB -0.261 40.489 40.800 -0.083 0.000 0.954 10 D HN 0.281 nan 8.370 nan 0.000 0.455 11 T N 1.143 115.658 114.554 -0.065 0.000 2.777 11 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 11 T C 2.020 176.735 174.700 0.025 0.000 1.040 11 T CA 0.938 63.031 62.100 -0.011 0.000 1.141 11 T CB -0.134 68.716 68.868 -0.030 0.000 0.868 11 T HN 0.250 nan 8.240 nan 0.000 0.444 12 Q N 0.629 120.347 119.800 -0.137 0.000 2.020 12 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 12 Q C 2.560 178.824 176.000 0.440 0.000 0.982 12 Q CA 1.348 57.110 55.803 -0.069 0.000 0.838 12 Q CB -0.218 28.380 28.738 -0.233 0.000 0.899 12 Q HN 0.418 nan 8.270 nan 0.000 0.423 13 R N 0.366 121.010 120.500 0.240 0.000 2.080 13 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 13 R C 2.507 179.020 176.300 0.355 0.000 1.137 13 R CA 1.828 58.114 56.100 0.311 0.000 0.943 13 R CB -0.446 29.860 30.300 0.009 0.000 0.846 13 R HN 0.130 nan 8.270 nan 0.000 0.431 14 S N 0.239 116.056 115.700 0.194 0.000 2.356 14 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 14 S C 1.406 176.154 174.600 0.245 0.000 1.032 14 S CA 1.809 60.108 58.200 0.165 0.000 1.005 14 S CB -0.400 62.857 63.200 0.095 0.000 0.867 14 S HN 0.422 nan 8.310 nan 0.000 0.449 15 D N 1.120 121.699 120.400 0.299 0.000 2.097 15 D HA -0.053 4.587 4.640 -0.000 0.000 0.195 15 D C 1.989 178.502 176.300 0.356 0.000 0.989 15 D CA 1.014 55.206 54.000 0.320 0.000 0.827 15 D CB -0.318 40.735 40.800 0.422 0.000 0.966 15 D HN 0.358 nan 8.370 nan 0.000 0.456 16 I N 1.030 121.901 120.570 0.500 0.000 2.286 16 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 16 I C 2.446 178.874 176.117 0.520 0.000 1.104 16 I CA 0.555 62.146 61.300 0.486 0.000 1.397 16 I CB -1.279 37.042 38.000 0.536 0.000 1.072 16 I HN -0.122 nan 8.210 nan 0.000 0.417 17 A N 0.733 123.930 122.820 0.629 0.000 1.892 17 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 17 A C 2.448 180.234 177.584 0.336 0.000 1.188 17 A CA 2.729 55.088 52.037 0.537 0.000 0.631 17 A CB -1.141 18.023 19.000 0.272 0.000 0.822 17 A HN 0.421 nan 8.150 nan 0.000 0.447 18 T N 0.222 114.931 114.554 0.257 0.000 2.737 18 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 18 T C 1.819 176.630 174.700 0.185 0.000 1.038 18 T CA 1.437 63.651 62.100 0.191 0.000 1.144 18 T CB -0.369 68.591 68.868 0.154 0.000 0.866 18 T HN 0.357 nan 8.240 nan 0.000 0.434 19 L N 0.564 121.897 121.223 0.182 0.000 2.083 19 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 19 L C 2.402 179.354 176.870 0.137 0.000 1.083 19 L CA 0.888 55.795 54.840 0.111 0.000 0.752 19 L CB -0.635 41.457 42.059 0.055 0.000 0.899 19 L HN 0.241 nan 8.230 nan 0.000 0.433 20 L N -0.270 121.086 121.223 0.222 0.000 2.129 20 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 20 L C 2.177 179.234 176.870 0.312 0.000 1.087 20 L CA 1.407 56.409 54.840 0.271 0.000 0.757 20 L CB -0.381 41.864 42.059 0.309 0.000 0.896 20 L HN 0.259 nan 8.230 nan 0.000 0.434 21 K N -1.025 119.534 120.400 0.265 0.000 2.404 21 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 21 K C 0.378 177.128 176.600 0.251 0.000 1.023 21 K CA -0.092 56.335 56.287 0.235 0.000 1.094 21 K CB 0.167 32.778 32.500 0.184 0.000 0.841 21 K HN 0.172 nan 8.250 nan 0.000 0.523 22 T N 1.871 116.610 114.554 0.308 0.000 2.905 22 T HA -0.075 4.275 4.350 -0.000 0.000 0.299 22 T C 0.351 175.280 174.700 0.381 0.000 1.024 22 T CA 0.382 62.669 62.100 0.312 0.000 1.151 22 T CB 0.790 69.806 68.868 0.247 0.000 0.987 22 T HN 0.020 nan 8.240 nan 0.000 0.535 23 S N 2.825 118.670 115.700 0.242 0.000 2.549 23 S HA 0.192 4.661 4.470 -0.000 0.000 0.286 23 S C 0.332 175.061 174.600 0.215 0.000 1.314 23 S CA -0.734 57.570 58.200 0.173 0.000 1.062 23 S CB -0.107 63.161 63.200 0.113 0.000 0.865 23 S HN 0.456 nan 8.310 nan 0.000 0.498 24 L N 5.140 126.403 121.223 0.066 0.000 2.380 24 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 24 L C 0.720 177.613 176.870 0.038 0.000 1.138 24 L CA -0.042 54.784 54.840 -0.022 0.000 0.832 24 L CB 0.493 42.399 42.059 -0.256 0.000 1.124 24 L HN 0.604 nan 8.230 nan 0.000 0.454 25 R N 3.385 123.938 120.500 0.088 0.000 2.575 25 R HA 0.242 4.582 4.340 -0.000 0.000 0.293 25 R C -0.657 175.673 176.300 0.051 0.000 0.983 25 R CA -0.896 55.246 56.100 0.070 0.000 0.887 25 R CB 1.540 31.900 30.300 0.099 0.000 1.184 25 R HN 0.511 nan 8.270 nan 0.000 0.445 26 K N 2.498 122.909 120.400 0.019 0.000 2.504 26 K HA -0.024 4.296 4.320 -0.000 0.000 0.278 26 K C 0.572 177.184 176.600 0.020 0.000 1.025 26 K CA 1.910 58.200 56.287 0.005 0.000 1.093 26 K CB 0.153 32.652 32.500 -0.001 0.000 0.873 26 K HN 0.860 nan 8.250 nan 0.000 0.483 27 G N 3.112 111.921 108.800 0.014 0.000 2.241 27 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 27 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 27 G C -0.272 174.654 174.900 0.043 0.000 0.998 27 G CA 0.186 45.297 45.100 0.018 0.000 0.621 27 G HN 0.731 nan 8.290 nan 0.000 0.519 28 D N 1.378 121.833 120.400 0.092 0.000 2.400 28 D HA 0.481 5.121 4.640 -0.000 0.000 0.238 28 D C 0.601 177.006 176.300 0.175 0.000 1.157 28 D CA 0.843 54.938 54.000 0.159 0.000 0.889 28 D CB 0.779 41.756 40.800 0.296 0.000 1.199 28 D HN 0.128 nan 8.370 nan 0.000 0.436 29 T N 1.737 116.363 114.554 0.119 0.000 2.767 29 T HA 0.360 4.709 4.350 -0.000 0.000 0.284 29 T C -0.418 174.303 174.700 0.035 0.000 0.973 29 T CA -0.494 61.608 62.100 0.004 0.000 0.996 29 T CB 0.455 69.249 68.868 -0.124 0.000 0.927 29 T HN 0.207 nan 8.240 nan 0.000 0.456 30 W N 1.710 122.828 121.300 -0.303 0.000 2.736 30 W HA 0.656 5.316 4.660 -0.000 0.000 0.355 30 W C -0.982 175.207 176.519 -0.551 0.000 1.102 30 W CA -0.986 56.228 57.345 -0.217 0.000 1.164 30 W CB 1.042 30.435 29.460 -0.110 0.000 1.422 30 W HN 0.557 nan 8.180 nan 0.000 0.572 31 Y N 1.296 121.563 120.300 -0.054 0.000 2.425 31 Y HA 0.503 5.053 4.550 -0.001 0.000 0.344 31 Y C -0.408 175.360 175.900 -0.220 0.000 0.969 31 Y CA -1.200 56.693 58.100 -0.345 0.000 1.052 31 Y CB 1.223 39.238 38.460 -0.742 0.000 1.215 31 Y HN -0.128 nan 8.280 nan 0.000 0.451 32 L N 3.495 124.605 121.223 -0.189 0.000 2.349 32 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 32 L C -0.527 176.312 176.870 -0.051 0.000 1.115 32 L CA -0.250 54.509 54.840 -0.135 0.000 0.820 32 L CB 0.901 42.767 42.059 -0.321 0.000 1.135 32 L HN 0.350 nan 8.230 nan 0.000 0.445 33 V N 2.396 122.348 119.914 0.064 0.000 2.487 33 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 33 V C -0.114 176.080 176.094 0.166 0.000 1.028 33 V CA -1.085 61.279 62.300 0.107 0.000 0.860 33 V CB 1.704 33.579 31.823 0.087 0.000 0.991 33 V HN 0.730 nan 8.190 nan 0.000 0.427 34 D N 2.925 123.434 120.400 0.182 0.000 2.533 34 D HA -0.030 4.610 4.640 -0.000 0.000 0.236 34 D C 1.117 177.601 176.300 0.307 0.000 1.137 34 D CA 0.444 54.582 54.000 0.230 0.000 0.867 34 D CB 1.339 42.265 40.800 0.211 0.000 1.170 34 D HN 0.541 nan 8.370 nan 0.000 0.474 35 S N 3.637 119.482 115.700 0.243 0.000 2.423 35 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 35 S C 1.818 176.574 174.600 0.259 0.000 1.014 35 S CA 0.798 59.143 58.200 0.242 0.000 0.965 35 S CB 0.153 63.436 63.200 0.138 0.000 0.785 35 S HN 0.529 nan 8.310 nan 0.000 0.495 36 R N -0.672 119.960 120.500 0.221 0.000 2.073 36 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 36 R C 2.068 178.476 176.300 0.180 0.000 1.120 36 R CA 1.246 57.445 56.100 0.166 0.000 0.967 36 R CB -0.334 30.047 30.300 0.134 0.000 0.862 36 R HN 0.474 nan 8.270 nan 0.000 0.436 37 W N 0.975 122.334 121.300 0.098 0.000 2.335 37 W HA -0.217 4.443 4.660 0.000 0.000 0.311 37 W C 1.841 178.431 176.519 0.119 0.000 1.213 37 W CA 1.317 58.705 57.345 0.073 0.000 1.274 37 W CB -0.388 29.112 29.460 0.067 0.000 1.148 37 W HN -0.036 nan 8.180 nan 0.000 0.498 38 F N 1.594 121.748 119.950 0.341 0.000 2.171 38 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 38 F C 2.519 178.360 175.800 0.069 0.000 1.090 38 F CA 2.418 60.552 58.000 0.223 0.000 1.293 38 F CB -0.759 38.378 39.000 0.229 0.000 1.013 38 F HN -0.157 nan 8.300 nan 0.000 0.486 39 K N -0.270 120.187 120.400 0.094 0.000 2.097 39 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 39 K C 2.196 178.705 176.600 -0.152 0.000 1.049 39 K CA 1.613 57.885 56.287 -0.026 0.000 0.933 39 K CB -0.207 32.318 32.500 0.041 0.000 0.717 39 K HN 0.234 nan 8.250 nan 0.000 0.442 40 Q N -0.327 119.344 119.800 -0.215 0.000 2.079 40 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 40 Q C 1.605 177.360 176.000 -0.408 0.000 0.974 40 Q CA 1.998 57.620 55.803 -0.303 0.000 0.840 40 Q CB -0.412 28.111 28.738 -0.357 0.000 0.898 40 Q HN 0.531 nan 8.270 nan 0.000 0.430 41 W N 1.097 121.897 121.300 -0.833 0.000 2.338 41 W HA -0.199 4.461 4.660 0.000 0.000 0.304 41 W C 1.573 177.805 176.519 -0.478 0.000 1.212 41 W CA 1.911 58.767 57.345 -0.816 0.000 1.264 41 W CB -0.060 28.711 29.460 -1.148 0.000 1.142 41 W HN 0.032 nan 8.180 nan 0.000 0.512 42 K N 0.253 120.355 120.400 -0.497 0.000 2.032 42 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 42 K C 2.029 178.407 176.600 -0.370 0.000 1.048 42 K CA 2.070 58.029 56.287 -0.547 0.000 0.927 42 K CB -0.359 31.930 32.500 -0.351 0.000 0.712 42 K HN 0.200 nan 8.250 nan 0.000 0.441 43 K N -0.058 120.186 120.400 -0.260 0.000 2.026 43 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 43 K C 2.160 178.627 176.600 -0.222 0.000 1.048 43 K CA 1.472 57.648 56.287 -0.185 0.000 0.929 43 K CB -0.343 32.075 32.500 -0.137 0.000 0.713 43 K HN 0.126 nan 8.250 nan 0.000 0.439 44 Y N 1.499 121.564 120.300 -0.391 0.000 2.207 44 Y HA -0.214 4.335 4.550 -0.000 0.000 0.287 44 Y C 1.821 177.489 175.900 -0.387 0.000 1.156 44 Y CA 1.396 59.281 58.100 -0.358 0.000 1.182 44 Y CB -0.026 38.209 38.460 -0.375 0.000 0.979 44 Y HN -0.063 nan 8.280 nan 0.000 0.521 45 V N -2.694 116.840 119.914 -0.633 0.000 3.647 45 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 45 V C 1.334 177.170 176.094 -0.430 0.000 1.314 45 V CA 0.533 62.445 62.300 -0.646 0.000 1.125 45 V CB -0.452 30.859 31.823 -0.853 0.000 0.907 45 V HN 0.565 nan 8.190 nan 0.000 0.434 46 G N 0.564 109.161 108.800 -0.339 0.000 2.225 46 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 46 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 46 G C -0.247 174.575 174.900 -0.131 0.000 1.060 46 G CA 0.312 45.287 45.100 -0.209 0.000 0.833 46 G HN 0.771 nan 8.290 nan 0.000 0.498 47 F N 0.986 120.766 119.950 -0.284 0.000 2.543 47 F HA 0.392 4.919 4.527 -0.000 0.000 0.375 47 F C 1.233 176.999 175.800 -0.056 0.000 1.075 47 F CA 0.769 58.664 58.000 -0.175 0.000 1.225 47 F CB 0.571 39.444 39.000 -0.211 0.000 1.099 47 F HN 0.360 nan 8.300 nan 0.000 0.561 48 D N 3.346 123.547 120.400 -0.332 0.000 2.697 48 D HA -0.248 4.392 4.640 -0.000 0.000 0.235 48 D C -1.033 175.280 176.300 0.021 0.000 1.167 48 D CA 1.298 55.211 54.000 -0.145 0.000 0.656 48 D CB -0.869 39.923 40.800 -0.014 0.000 1.025 48 D HN 0.536 nan 8.370 nan 0.000 0.419 49 S N 0.221 115.929 115.700 0.013 0.000 2.543 49 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 49 S C 0.308 174.971 174.600 0.106 0.000 1.148 49 S CA -0.140 58.100 58.200 0.066 0.000 0.914 49 S CB 0.760 63.980 63.200 0.033 0.000 1.096 49 S HN 0.353 nan 8.310 nan 0.000 0.471 50 W N 4.331 125.619 121.300 -0.020 0.000 2.444 50 W HA -0.037 4.623 4.660 -0.000 0.000 0.308 50 W C 0.536 177.045 176.519 -0.017 0.000 1.183 50 W CA 1.549 58.880 57.345 -0.023 0.000 1.340 50 W CB -0.351 29.098 29.460 -0.019 0.000 1.138 50 W HN 0.759 nan 8.180 nan 0.000 0.510 51 D N 0.506 120.745 120.400 -0.267 0.000 2.224 51 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 51 D C 0.778 176.936 176.300 -0.237 0.000 0.965 51 D CA 1.544 55.313 54.000 -0.386 0.000 0.852 51 D CB -0.288 40.424 40.800 -0.147 0.000 0.947 51 D HN 0.171 nan 8.370 nan 0.000 0.494 52 K N 0.063 120.387 120.400 -0.127 0.000 3.012 52 K HA -0.266 4.054 4.320 -0.000 0.000 0.259 52 K C -0.207 176.360 176.600 -0.055 0.000 0.989 52 K CA -0.002 56.220 56.287 -0.107 0.000 0.728 52 K CB -1.908 30.488 32.500 -0.172 0.000 1.260 52 K HN 0.262 nan 8.250 nan 0.000 0.480 53 Y N 1.864 122.086 120.300 -0.130 0.000 2.717 53 Y HA -0.159 4.391 4.550 -0.000 0.000 0.330 53 Y C 1.219 177.063 175.900 -0.093 0.000 1.217 53 Y CA 1.398 59.436 58.100 -0.103 0.000 1.506 53 Y CB 0.156 38.574 38.460 -0.070 0.000 1.268 53 Y HN 0.367 nan 8.280 nan 0.000 0.561 54 Q N 1.970 121.435 119.800 -0.559 0.000 2.342 54 Q HA -0.334 4.005 4.340 -0.000 0.000 0.196 54 Q C 0.213 176.050 176.000 -0.272 0.000 0.629 54 Q CA 0.937 56.450 55.803 -0.484 0.000 1.365 54 Q CB -1.466 26.954 28.738 -0.530 0.000 1.406 54 Q HN 0.840 nan 8.270 nan 0.000 0.840 55 M N 0.326 119.775 119.600 -0.251 0.000 2.290 55 M HA 0.140 4.620 4.480 -0.000 0.000 0.356 55 M C 1.316 177.419 176.300 -0.328 0.000 1.448 55 M CA 2.312 57.430 55.300 -0.302 0.000 0.993 55 M CB 0.144 32.577 32.600 -0.279 0.000 1.934 55 M HN 0.481 nan 8.290 nan 0.000 0.461 56 G N 3.213 111.691 108.800 -0.536 0.000 2.220 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.269 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.269 56 G C -0.334 174.550 174.900 -0.026 0.000 0.977 56 G CA 0.398 45.238 45.100 -0.434 0.000 0.634 56 G HN 0.759 nan 8.290 nan 0.000 0.539 57 D N 0.461 120.861 120.400 -0.001 0.000 2.455 57 D HA 0.325 4.965 4.640 -0.000 0.000 0.241 57 D C 1.760 178.156 176.300 0.161 0.000 1.138 57 D CA 0.026 54.047 54.000 0.035 0.000 0.877 57 D CB 0.544 41.306 40.800 -0.063 0.000 1.187 57 D HN 0.497 nan 8.370 nan 0.000 0.451 58 Q N 1.588 121.442 119.800 0.090 0.000 2.124 58 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 58 Q C 1.455 177.484 176.000 0.049 0.000 0.977 58 Q CA 0.877 56.723 55.803 0.072 0.000 0.850 58 Q CB -0.061 28.683 28.738 0.009 0.000 0.901 58 Q HN 0.501 nan 8.270 nan 0.000 0.429 59 N N 0.562 119.275 118.700 0.021 0.000 2.515 59 N HA -0.084 4.655 4.740 -0.000 0.000 0.185 59 N C 1.329 176.832 175.510 -0.011 0.000 1.109 59 N CA 1.258 54.309 53.050 0.002 0.000 0.903 59 N CB 0.210 38.690 38.487 -0.013 0.000 0.969 59 N HN 0.250 nan 8.380 nan 0.000 0.450 60 V N -3.595 116.320 119.914 0.003 0.000 3.578 60 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 60 V C 0.589 176.589 176.094 -0.155 0.000 1.376 60 V CA -0.939 61.333 62.300 -0.046 0.000 1.083 60 V CB -1.653 30.147 31.823 -0.039 0.000 0.911 60 V HN 0.057 nan 8.190 nan 0.000 0.433 61 Y N 4.498 124.576 120.300 -0.369 0.000 2.805 61 Y HA 0.212 4.761 4.550 -0.001 0.000 0.331 61 Y C -0.874 174.743 175.900 -0.470 0.000 1.241 61 Y CA -1.199 56.427 58.100 -0.789 0.000 1.546 61 Y CB 0.980 39.117 38.460 -0.539 0.000 1.248 61 Y HN 0.189 nan 8.280 nan 0.000 0.559 62 P HA 0.130 nan 4.420 nan 0.000 0.236 62 P C 0.526 177.612 177.300 -0.357 0.000 1.177 62 P CA 1.277 63.881 63.100 -0.826 0.000 0.773 62 P CB 0.153 30.946 31.700 -1.512 0.000 0.878 63 G N 0.810 109.429 108.800 -0.302 0.000 2.782 63 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.228 63 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.228 63 G C -2.907 172.236 174.900 0.405 0.000 1.372 63 G CA -0.823 44.423 45.100 0.244 0.000 0.862 63 G HN 0.058 nan 8.290 nan 0.000 0.547 64 P HA 0.233 nan 4.420 nan 0.000 0.264 64 P C 0.721 178.060 177.300 0.064 0.000 1.183 64 P CA 0.015 63.242 63.100 0.212 0.000 0.763 64 P CB 0.215 31.992 31.700 0.128 0.000 0.807 65 I N 2.689 123.068 120.570 -0.318 0.000 2.828 65 I HA -0.103 4.067 4.170 -0.000 0.000 0.292 65 I C 0.889 176.718 176.117 -0.480 0.000 1.206 65 I CA 1.097 61.785 61.300 -1.020 0.000 1.420 65 I CB -0.149 37.287 38.000 -0.941 0.000 1.368 65 I HN 0.295 nan 8.210 nan 0.000 0.556 66 D N 6.568 126.704 120.400 -0.439 0.000 2.462 66 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 66 D C 0.020 176.313 176.300 -0.013 0.000 1.122 66 D CA -0.461 53.498 54.000 -0.069 0.000 0.864 66 D CB 0.701 41.564 40.800 0.105 0.000 1.098 66 D HN 0.314 nan 8.370 nan 0.000 0.541 67 N N 1.289 119.986 118.700 -0.005 0.000 2.235 67 N HA -0.042 4.698 4.740 -0.000 0.000 0.209 67 N C 1.459 176.989 175.510 0.034 0.000 1.122 67 N CA 0.093 53.158 53.050 0.025 0.000 0.845 67 N CB 0.540 39.029 38.487 0.004 0.000 1.004 67 N HN 0.414 nan 8.380 nan 0.000 0.499 68 S N -0.762 114.963 115.700 0.041 0.000 2.419 68 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 68 S C 2.062 176.689 174.600 0.045 0.000 1.016 68 S CA 1.136 59.359 58.200 0.038 0.000 0.974 68 S CB -0.706 62.519 63.200 0.041 0.000 0.786 68 S HN 0.288 nan 8.310 nan 0.000 0.492 69 G N 1.424 110.262 108.800 0.064 0.000 2.498 69 G HA2 0.039 3.999 3.960 -0.000 0.000 0.219 69 G HA3 0.039 3.999 3.960 -0.000 0.000 0.219 69 G C 1.248 176.187 174.900 0.064 0.000 1.119 69 G CA 0.704 45.846 45.100 0.069 0.000 0.766 69 G HN 0.580 nan 8.290 nan 0.000 0.552 70 L N -0.527 120.728 121.223 0.053 0.000 2.585 70 L HA 0.393 4.733 4.340 -0.000 0.000 0.226 70 L C 0.476 177.350 176.870 0.007 0.000 1.113 70 L CA -0.114 54.748 54.840 0.037 0.000 0.876 70 L CB 0.040 42.111 42.059 0.019 0.000 1.072 70 L HN 0.049 nan 8.230 nan 0.000 0.468 71 L N 0.239 121.467 121.223 0.009 0.000 2.325 71 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 71 L C 0.045 176.917 176.870 0.003 0.000 1.023 71 L CA -0.662 54.175 54.840 -0.005 0.000 0.811 71 L CB 1.782 43.836 42.059 -0.007 0.000 1.249 71 L HN -0.045 nan 8.230 nan 0.000 0.431 72 K N 1.313 121.710 120.400 -0.005 0.000 2.326 72 K HA 0.117 4.437 4.320 -0.000 0.000 0.275 72 K C -0.666 175.936 176.600 0.002 0.000 1.018 72 K CA -0.705 55.582 56.287 -0.000 0.000 0.962 72 K CB 0.526 33.022 32.500 -0.007 0.000 0.953 72 K HN 0.465 nan 8.250 nan 0.000 0.475 73 D N 0.934 121.339 120.400 0.007 0.000 2.354 73 D HA 0.300 4.940 4.640 -0.000 0.000 0.238 73 D C 0.873 177.175 176.300 0.003 0.000 1.250 73 D CA 0.078 54.082 54.000 0.008 0.000 0.911 73 D CB 0.123 40.930 40.800 0.011 0.000 1.163 73 D HN 0.704 nan 8.370 nan 0.000 0.456 74 G N -1.665 107.137 108.800 0.004 0.000 2.712 74 G HA2 0.186 4.146 3.960 -0.000 0.000 0.683 74 G HA3 0.186 4.146 3.960 -0.000 0.000 0.683 74 G C 0.534 175.434 174.900 -0.001 0.000 1.320 74 G CA 0.651 45.752 45.100 0.001 0.000 0.847 74 G HN 0.694 nan 8.290 nan 0.000 0.553 75 D N -0.023 120.375 120.400 -0.002 0.000 2.137 75 D HA 0.404 5.044 4.640 -0.000 0.000 0.193 75 D C 1.916 178.213 176.300 -0.005 0.000 0.993 75 D CA 3.273 57.272 54.000 -0.003 0.000 0.846 75 D CB -0.553 40.245 40.800 -0.003 0.000 0.990 75 D HN 2.207 nan 8.370 nan 0.000 0.448 76 A N -0.481 122.333 122.820 -0.009 0.000 2.425 76 A HA 0.473 4.793 4.320 -0.000 0.000 0.249 76 A C 0.413 177.987 177.584 -0.017 0.000 1.084 76 A CA 0.066 52.095 52.037 -0.014 0.000 0.781 76 A CB 0.410 19.400 19.000 -0.017 0.000 1.019 76 A HN 0.580 nan 8.150 nan 0.000 0.490 77 Q N 1.326 121.114 119.800 -0.020 0.000 2.297 77 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 77 Q C -0.411 175.567 176.000 -0.037 0.000 1.006 77 Q CA 0.287 56.075 55.803 -0.026 0.000 0.896 77 Q CB 0.421 29.143 28.738 -0.027 0.000 1.186 77 Q HN 0.724 nan 8.270 nan 0.000 0.392 78 S N 4.349 120.026 115.700 -0.038 0.000 2.603 78 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 78 S C -1.512 173.057 174.600 -0.050 0.000 1.168 78 S CA -0.820 57.352 58.200 -0.046 0.000 0.963 78 S CB 0.966 64.144 63.200 -0.037 0.000 1.078 78 S HN 0.685 nan 8.310 nan 0.000 0.477 79 L N 5.115 126.296 121.223 -0.070 0.000 2.410 79 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 79 L C 0.404 177.239 176.870 -0.059 0.000 1.144 79 L CA 0.466 55.260 54.840 -0.077 0.000 0.863 79 L CB 0.219 42.208 42.059 -0.116 0.000 1.140 79 L HN 0.680 nan 8.230 nan 0.000 0.463 80 K N 3.771 124.150 120.400 -0.035 0.000 2.494 80 K HA 0.019 4.339 4.320 -0.000 0.000 0.273 80 K C 0.001 176.576 176.600 -0.042 0.000 0.970 80 K CA -0.169 56.108 56.287 -0.017 0.000 0.963 80 K CB 0.300 32.812 32.500 0.020 0.000 0.913 80 K HN 0.550 nan 8.250 nan 0.000 0.502 81 E N 1.390 121.552 120.200 -0.064 0.000 2.345 81 E HA 0.037 4.386 4.350 -0.000 0.000 0.259 81 E C 0.165 176.705 176.600 -0.100 0.000 1.117 81 E CA -0.193 56.089 56.400 -0.196 0.000 0.913 81 E CB 0.451 29.924 29.700 -0.380 0.000 1.057 81 E HN 0.625 nan 8.360 nan 0.000 0.432 82 H N -1.434 117.651 119.070 0.025 0.000 3.047 82 H HA -0.185 4.371 4.556 -0.000 0.000 0.263 82 H C -0.030 175.334 175.328 0.060 0.000 1.168 82 H CA 0.364 56.433 56.048 0.035 0.000 1.152 82 H CB -2.165 27.612 29.762 0.026 0.000 1.278 82 H HN 0.302 nan 8.280 nan 0.000 0.339 83 L N 1.059 122.375 121.223 0.155 0.000 2.426 83 L HA 0.283 4.622 4.340 -0.000 0.000 0.271 83 L C 1.144 178.166 176.870 0.254 0.000 1.169 83 L CA 0.416 55.386 54.840 0.216 0.000 0.836 83 L CB 0.668 42.879 42.059 0.253 0.000 1.112 83 L HN 0.062 nan 8.230 nan 0.000 0.465 84 I N 1.609 122.267 120.570 0.146 0.000 2.465 84 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 84 I C -0.268 175.611 176.117 -0.395 0.000 1.014 84 I CA -0.766 60.523 61.300 -0.018 0.000 1.093 84 I CB 2.045 40.035 38.000 -0.016 0.000 1.267 84 I HN 0.534 nan 8.210 nan 0.000 0.431 85 D N 5.076 125.155 120.400 -0.536 0.000 2.472 85 D HA -0.009 4.631 4.640 -0.000 0.000 0.237 85 D C 0.827 176.841 176.300 -0.476 0.000 1.141 85 D CA 1.176 54.649 54.000 -0.879 0.000 0.875 85 D CB 0.705 41.299 40.800 -0.342 0.000 1.192 85 D HN 0.740 nan 8.370 nan 0.000 0.450 86 E N -0.045 119.891 120.200 -0.440 0.000 4.908 86 E HA -0.303 4.047 4.350 -0.000 0.000 0.164 86 E C 1.736 178.258 176.600 -0.129 0.000 1.196 86 E CA 1.506 57.793 56.400 -0.188 0.000 2.347 86 E CB -1.213 28.434 29.700 -0.089 0.000 1.786 86 E HN 0.461 nan 8.360 nan 0.000 0.456 87 L N 0.524 121.660 121.223 -0.145 0.000 2.044 87 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 87 L C 1.913 178.763 176.870 -0.033 0.000 1.075 87 L CA 1.543 56.348 54.840 -0.059 0.000 0.747 87 L CB -0.270 41.766 42.059 -0.039 0.000 0.903 87 L HN 0.163 nan 8.230 nan 0.000 0.435 88 D N -1.724 118.629 120.400 -0.079 0.000 2.379 88 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 88 D C -0.107 176.274 176.300 0.135 0.000 1.006 88 D CA 0.559 54.591 54.000 0.053 0.000 0.893 88 D CB 0.716 41.601 40.800 0.142 0.000 1.019 88 D HN 0.267 nan 8.370 nan 0.000 0.503 89 Y N -0.111 120.208 120.300 0.033 0.000 2.625 89 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 89 Y C -1.034 174.853 175.900 -0.023 0.000 1.123 89 Y CA -1.876 56.232 58.100 0.013 0.000 1.046 89 Y CB 0.618 39.075 38.460 -0.006 0.000 1.299 89 Y HN -0.240 nan 8.280 nan 0.000 0.464 90 I N -0.087 120.541 120.570 0.097 0.000 2.910 90 I HA 0.765 4.935 4.170 -0.000 0.000 0.310 90 I C -1.572 174.621 176.117 0.128 0.000 1.043 90 I CA -1.688 59.592 61.300 -0.033 0.000 1.053 90 I CB 2.027 39.799 38.000 -0.379 0.000 1.242 90 I HN 0.655 nan 8.210 nan 0.000 0.452 91 L N 3.795 125.107 121.223 0.148 0.000 2.322 91 L HA 0.654 4.993 4.340 -0.000 0.000 0.281 91 L C -0.832 176.265 176.870 0.377 0.000 1.014 91 L CA -0.483 54.538 54.840 0.301 0.000 0.815 91 L CB 1.616 43.870 42.059 0.326 0.000 1.247 91 L HN 0.519 nan 8.230 nan 0.000 0.421 92 L N 4.492 125.899 121.223 0.308 0.000 2.370 92 L HA 0.632 4.972 4.340 -0.000 0.000 0.266 92 L C -2.268 174.362 176.870 -0.401 0.000 1.002 92 L CA -1.810 53.040 54.840 0.017 0.000 0.818 92 L CB 2.952 45.016 42.059 0.008 0.000 1.325 92 L HN 0.340 nan 8.230 nan 0.000 0.418 93 P HA 0.120 nan 4.420 nan 0.000 0.275 93 P C 0.384 177.439 177.300 -0.409 0.000 1.266 93 P CA -0.298 61.997 63.100 -1.342 0.000 0.793 93 P CB 0.626 31.598 31.700 -1.214 0.000 1.074 94 T N -0.609 113.814 114.554 -0.219 0.000 2.653 94 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 94 T C 1.616 176.257 174.700 -0.098 0.000 1.035 94 T CA 1.956 64.062 62.100 0.010 0.000 1.154 94 T CB -0.608 68.292 68.868 0.052 0.000 0.862 94 T HN 0.597 nan 8.240 nan 0.000 0.441 95 E N 0.056 120.169 120.200 -0.145 0.000 2.110 95 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 95 E C 2.440 178.927 176.600 -0.188 0.000 0.988 95 E CA 1.073 57.386 56.400 -0.146 0.000 0.804 95 E CB -0.369 29.266 29.700 -0.108 0.000 0.745 95 E HN 0.542 nan 8.360 nan 0.000 0.458 96 G N 1.041 109.734 108.800 -0.178 0.000 2.394 96 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 96 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 96 G C 1.306 176.085 174.900 -0.202 0.000 1.165 96 G CA 0.477 45.479 45.100 -0.162 0.000 0.784 96 G HN 0.451 nan 8.290 nan 0.000 0.535 97 W N 1.802 122.880 121.300 -0.370 0.000 2.333 97 W HA -0.164 4.495 4.660 -0.001 0.000 0.316 97 W C 1.993 178.218 176.519 -0.491 0.000 1.215 97 W CA 1.476 58.529 57.345 -0.486 0.000 1.278 97 W CB -0.201 28.749 29.460 -0.851 0.000 1.154 97 W HN 0.170 nan 8.180 nan 0.000 0.486 98 N N 0.792 119.205 118.700 -0.479 0.000 2.166 98 N HA -0.172 4.567 4.740 -0.000 0.000 0.186 98 N C 1.626 176.757 175.510 -0.631 0.000 1.019 98 N CA 1.762 54.498 53.050 -0.523 0.000 0.856 98 N CB -0.681 37.626 38.487 -0.300 0.000 0.993 98 N HN 0.290 nan 8.380 nan 0.000 0.426 99 K N 0.583 120.571 120.400 -0.686 0.000 2.026 99 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 99 K C 2.084 177.863 176.600 -1.369 0.000 1.048 99 K CA 0.740 56.337 56.287 -1.150 0.000 0.929 99 K CB -0.171 31.620 32.500 -1.181 0.000 0.713 99 K HN 0.119 nan 8.250 nan 0.000 0.439 100 L N 0.532 121.252 121.223 -0.839 0.000 2.046 100 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 100 L C 2.335 178.954 176.870 -0.418 0.000 1.077 100 L CA 0.872 55.473 54.840 -0.398 0.000 0.747 100 L CB -0.452 41.385 42.059 -0.370 0.000 0.896 100 L HN 0.018 nan 8.230 nan 0.000 0.432 101 V N -0.928 118.524 119.914 -0.770 0.000 2.343 101 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 101 V C 2.715 178.583 176.094 -0.377 0.000 1.051 101 V CA 2.024 63.931 62.300 -0.654 0.000 1.036 101 V CB -0.289 31.041 31.823 -0.822 0.000 0.654 101 V HN 0.480 nan 8.190 nan 0.000 0.451 102 S N -1.203 114.230 115.700 -0.445 0.000 2.382 102 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 102 S C 1.702 176.230 174.600 -0.120 0.000 1.027 102 S CA 1.699 59.717 58.200 -0.303 0.000 0.991 102 S CB -0.298 62.665 63.200 -0.394 0.000 0.823 102 S HN 0.692 nan 8.310 nan 0.000 0.469 103 W N -0.176 121.028 121.300 -0.160 0.000 2.523 103 W HA 0.263 4.923 4.660 0.000 0.000 0.278 103 W C 1.382 177.610 176.519 -0.486 0.000 1.236 103 W CA 0.091 57.251 57.345 -0.307 0.000 1.306 103 W CB -1.006 28.245 29.460 -0.349 0.000 1.101 103 W HN 0.433 nan 8.180 nan 0.000 0.577 104 Y N 0.323 120.761 120.300 0.229 0.000 2.430 104 Y HA 0.130 4.680 4.550 -0.000 0.000 0.254 104 Y C 1.133 177.079 175.900 0.078 0.000 1.088 104 Y CA 0.944 59.162 58.100 0.197 0.000 1.267 104 Y CB -0.313 38.311 38.460 0.273 0.000 1.204 104 Y HN -0.140 nan 8.280 nan 0.000 0.515 105 T N -1.043 113.547 114.554 0.060 0.000 0.541 105 T HA -0.240 4.110 4.350 -0.000 0.000 0.774 105 T C -0.714 173.924 174.700 -0.102 0.000 0.992 105 T CA -0.436 61.644 62.100 -0.034 0.000 4.077 105 T CB -0.770 68.111 68.868 0.021 0.000 2.303 105 T HN 0.202 nan 8.240 nan 0.000 0.398 106 L N 2.358 123.503 121.223 -0.129 0.000 2.292 106 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 106 L C 0.864 177.713 176.870 -0.035 0.000 1.065 106 L CA -0.764 54.007 54.840 -0.115 0.000 0.806 106 L CB 1.096 43.124 42.059 -0.052 0.000 1.175 106 L HN 0.993 nan 8.230 nan 0.000 0.431 107 M N 3.519 123.102 119.600 -0.029 0.000 2.245 107 M HA 0.020 4.500 4.480 -0.000 0.000 0.335 107 M C 0.399 176.710 176.300 0.019 0.000 1.155 107 M CA 0.487 55.794 55.300 0.012 0.000 1.055 107 M CB 0.247 32.859 32.600 0.020 0.000 1.670 107 M HN 0.721 nan 8.290 nan 0.000 0.447 108 E N 2.655 122.871 120.200 0.026 0.000 2.413 108 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 108 E C 0.830 177.443 176.600 0.022 0.000 1.015 108 E CA 1.030 57.444 56.400 0.023 0.000 0.916 108 E CB 0.305 30.020 29.700 0.025 0.000 0.947 108 E HN 0.939 nan 8.360 nan 0.000 0.440 109 G N 3.158 111.970 108.800 0.019 0.000 2.176 109 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.253 109 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.253 109 G C 0.101 175.011 174.900 0.017 0.000 0.979 109 G CA 0.405 45.516 45.100 0.017 0.000 0.641 109 G HN 0.549 nan 8.290 nan 0.000 0.530 110 Q N 0.022 119.835 119.800 0.022 0.000 2.301 110 Q HA 0.626 4.966 4.340 -0.000 0.000 0.267 110 Q C -0.369 175.652 176.000 0.035 0.000 1.035 110 Q CA -0.617 55.200 55.803 0.024 0.000 0.856 110 Q CB 1.560 30.316 28.738 0.029 0.000 1.337 110 Q HN 0.528 nan 8.270 nan 0.000 0.450 111 E N 1.486 121.702 120.200 0.027 0.000 2.221 111 E HA 0.396 4.745 4.350 -0.000 0.000 0.268 111 E C -2.443 174.178 176.600 0.036 0.000 0.933 111 E CA -2.192 54.230 56.400 0.037 0.000 0.809 111 E CB 1.158 30.863 29.700 0.009 0.000 1.190 111 E HN 0.299 nan 8.360 nan 0.000 0.406 112 P HA 0.019 nan 4.420 nan 0.000 0.268 112 P C -0.654 176.536 177.300 -0.183 0.000 1.208 112 P CA 0.299 63.356 63.100 -0.073 0.000 0.777 112 P CB 0.411 32.095 31.700 -0.026 0.000 0.875 113 I N 1.193 121.568 120.570 -0.325 0.000 2.313 113 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 113 I C 0.369 176.224 176.117 -0.437 0.000 1.091 113 I CA -0.571 60.547 61.300 -0.302 0.000 1.216 113 I CB 0.468 38.308 38.000 -0.266 0.000 1.434 113 I HN 0.254 nan 8.210 nan 0.000 0.487 114 A N 7.310 129.847 122.820 -0.472 0.000 2.290 114 A HA 0.846 5.166 4.320 -0.000 0.000 0.310 114 A C -0.142 177.165 177.584 -0.461 0.000 1.202 114 A CA -0.578 51.013 52.037 -0.743 0.000 0.837 114 A CB 0.730 19.334 19.000 -0.661 0.000 1.139 114 A HN 0.580 nan 8.150 nan 0.000 0.509 115 R N 1.578 121.818 120.500 -0.433 0.000 2.771 115 R HA 0.479 4.819 4.340 -0.000 0.000 0.274 115 R C -1.046 175.145 176.300 -0.182 0.000 0.987 115 R CA -0.918 55.027 56.100 -0.258 0.000 0.908 115 R CB 1.731 31.895 30.300 -0.228 0.000 1.213 115 R HN 0.642 nan 8.270 nan 0.000 0.468 116 K N 0.969 121.290 120.400 -0.132 0.000 2.118 116 K HA 0.376 4.696 4.320 -0.000 0.000 0.267 116 K C -0.109 176.442 176.600 -0.082 0.000 0.991 116 K CA -0.859 55.380 56.287 -0.080 0.000 0.916 116 K CB 1.449 33.907 32.500 -0.070 0.000 1.041 116 K HN 0.251 nan 8.250 nan 0.000 0.455 117 V N 2.883 122.764 119.914 -0.057 0.000 2.488 117 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 117 V C 0.414 176.466 176.094 -0.070 0.000 1.046 117 V CA -0.578 61.660 62.300 -0.104 0.000 0.986 117 V CB 0.967 32.730 31.823 -0.100 0.000 0.989 117 V HN 0.570 nan 8.190 nan 0.000 0.475 118 V N 2.125 121.991 119.914 -0.080 0.000 3.113 118 V HA 0.681 4.800 4.120 -0.000 0.000 0.316 118 V C -0.422 175.640 176.094 -0.053 0.000 1.125 118 V CA -1.019 61.248 62.300 -0.056 0.000 1.026 118 V CB 2.123 33.915 31.823 -0.052 0.000 1.080 118 V HN 0.787 nan 8.190 nan 0.000 0.444 119 E N 1.476 121.654 120.200 -0.036 0.000 2.146 119 E HA 0.388 4.738 4.350 -0.000 0.000 0.282 119 E C -0.859 175.727 176.600 -0.023 0.000 0.989 119 E CA -0.262 56.121 56.400 -0.028 0.000 0.799 119 E CB 1.697 31.387 29.700 -0.016 0.000 1.088 119 E HN 0.751 nan 8.360 nan 0.000 0.397 120 Q N 2.387 122.173 119.800 -0.023 0.000 2.325 120 Q HA 0.402 4.741 4.340 -0.000 0.000 0.262 120 Q C -0.353 175.647 176.000 0.001 0.000 0.968 120 Q CA -0.783 55.012 55.803 -0.014 0.000 0.877 120 Q CB 1.319 30.044 28.738 -0.021 0.000 1.253 120 Q HN 0.626 nan 8.270 nan 0.000 0.448 121 G N 4.793 113.599 108.800 0.010 0.000 2.378 121 G HA2 0.429 4.389 3.960 -0.000 0.000 0.255 121 G HA3 0.429 4.389 3.960 -0.000 0.000 0.255 121 G C -0.463 174.464 174.900 0.044 0.000 1.270 121 G CA -0.281 44.837 45.100 0.029 0.000 0.876 121 G HN 0.688 nan 8.290 nan 0.000 0.521 122 M N 1.477 121.117 119.600 0.067 0.000 2.531 122 M HA 0.416 4.895 4.480 -0.000 0.000 0.286 122 M C -1.669 174.729 176.300 0.163 0.000 1.232 122 M CA -0.763 54.592 55.300 0.090 0.000 0.877 122 M CB 2.954 35.584 32.600 0.050 0.000 1.726 122 M HN 0.382 nan 8.290 nan 0.000 0.463 123 F N 3.059 123.004 119.950 -0.009 0.000 2.388 123 F HA 0.676 5.202 4.527 -0.000 0.000 0.358 123 F C -0.562 175.224 175.800 -0.024 0.000 1.122 123 F CA -0.713 57.281 58.000 -0.010 0.000 1.056 123 F CB 0.954 39.947 39.000 -0.012 0.000 1.155 123 F HN 0.382 nan 8.300 nan 0.000 0.461 124 V N 2.680 122.344 119.914 -0.416 0.000 3.103 124 V HA 0.657 4.777 4.120 -0.000 0.000 0.318 124 V C -1.167 174.598 176.094 -0.548 0.000 1.114 124 V CA -1.172 60.910 62.300 -0.365 0.000 1.020 124 V CB 1.877 33.572 31.823 -0.213 0.000 1.085 124 V HN 0.720 nan 8.190 nan 0.000 0.446 125 K N 1.108 121.214 120.400 -0.490 0.000 2.323 125 K HA 0.612 4.932 4.320 -0.000 0.000 0.259 125 K C -1.329 174.946 176.600 -0.543 0.000 0.947 125 K CA -0.530 55.508 56.287 -0.414 0.000 0.819 125 K CB 0.916 33.260 32.500 -0.260 0.000 1.109 125 K HN 1.022 nan 8.250 nan 0.000 0.429 126 H N 1.212 120.213 119.070 -0.115 0.000 2.961 126 H HA 0.265 4.821 4.556 -0.000 0.000 0.371 126 H C -0.648 174.648 175.328 -0.052 0.000 1.190 126 H CA -0.747 55.258 56.048 -0.072 0.000 1.138 126 H CB 1.455 31.175 29.762 -0.069 0.000 1.816 126 H HN 0.654 nan 8.280 nan 0.000 0.551 127 C N 2.176 121.553 119.300 0.129 0.000 2.642 127 C HA 0.233 4.693 4.460 -0.000 0.000 0.420 127 C C 0.767 175.783 174.990 0.043 0.000 1.349 127 C CA 0.389 59.443 59.018 0.060 0.000 1.821 127 C CB -0.997 26.769 27.740 0.043 0.000 2.637 127 C HN 0.568 nan 8.230 nan 0.000 0.605 128 K N 2.007 122.421 120.400 0.024 0.000 2.557 128 K HA 0.400 4.720 4.320 -0.000 0.000 0.261 128 K C -1.484 175.120 176.600 0.006 0.000 0.932 128 K CA -0.556 55.739 56.287 0.013 0.000 0.829 128 K CB 1.500 34.013 32.500 0.021 0.000 1.358 128 K HN 0.405 nan 8.250 nan 0.000 0.430 129 V N 3.306 123.218 119.914 -0.003 0.000 2.446 129 V HA 0.032 4.151 4.120 -0.000 0.000 0.276 129 V C 0.400 176.485 176.094 -0.014 0.000 1.030 129 V CA 0.138 62.430 62.300 -0.013 0.000 1.033 129 V CB 0.779 32.588 31.823 -0.023 0.000 0.993 129 V HN 0.710 nan 8.190 nan 0.000 0.477 130 E N 4.300 124.493 120.200 -0.012 0.000 1.932 130 E HA 0.165 4.515 4.350 -0.000 0.000 0.275 130 E C 0.536 177.107 176.600 -0.049 0.000 1.159 130 E CA -0.328 56.068 56.400 -0.005 0.000 0.905 130 E CB 1.025 30.731 29.700 0.010 0.000 1.059 130 E HN 0.584 nan 8.360 nan 0.000 0.400 131 V N 5.004 124.862 119.914 -0.093 0.000 2.446 131 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 131 V C 0.135 175.978 176.094 -0.420 0.000 1.039 131 V CA 1.022 63.151 62.300 -0.285 0.000 1.045 131 V CB -0.255 31.339 31.823 -0.382 0.000 0.681 131 V HN 0.549 nan 8.190 nan 0.000 0.459 132 Y N 0.035 120.339 120.300 0.008 0.000 2.342 132 Y HA 0.567 5.117 4.550 -0.000 0.000 0.338 132 Y C 0.278 176.183 175.900 0.010 0.000 0.965 132 Y CA -0.829 57.276 58.100 0.008 0.000 1.159 132 Y CB 0.545 39.010 38.460 0.009 0.000 1.157 132 Y HN 0.038 nan 8.280 nan 0.000 0.486 133 L N 0.000 121.299 121.223 0.127 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.888 54.840 0.080 0.000 0.813 133 L CB 0.000 42.088 42.059 0.048 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502