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 3i21_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.002 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 3 R N 1.077 121.576 120.500 -0.002 0.000 2.423 3 R HA 0.303 4.643 4.340 0.000 0.000 0.248 3 R C 0.074 176.374 176.300 -0.001 0.000 1.019 3 R CA -0.058 56.041 56.100 -0.002 0.000 1.119 3 R CB 0.197 30.496 30.300 -0.002 0.000 1.176 3 R HN -0.097 nan 8.270 nan 0.000 0.526 4 R N 1.552 122.051 120.500 -0.001 0.000 2.415 4 R HA 0.117 4.457 4.340 0.000 0.000 0.292 4 R C -0.792 175.507 176.300 -0.001 0.000 1.295 4 R CA -1.073 55.027 56.100 -0.001 0.000 1.137 4 R CB 0.927 31.227 30.300 -0.001 0.000 1.135 4 R HN 0.161 nan 8.270 nan 0.000 0.560 5 V N 5.078 124.992 119.914 -0.000 0.000 2.266 5 V HA 0.242 4.362 4.120 0.000 0.000 0.240 5 V C 1.019 177.114 176.094 0.000 0.000 1.225 5 V CA -0.619 61.681 62.300 0.000 0.000 1.237 5 V CB -1.409 30.414 31.823 0.000 0.000 1.343 5 V HN 0.661 nan 8.190 nan 0.000 0.496 6 I N 1.916 122.486 120.570 0.000 0.000 2.779 6 I HA 0.654 4.824 4.170 0.000 0.000 0.285 6 I C 1.319 177.436 176.117 0.001 0.000 1.134 6 I CA 0.389 61.689 61.300 0.000 0.000 1.398 6 I CB 1.083 39.083 38.000 -0.000 0.000 1.404 6 I HN 0.408 nan 8.210 nan 0.000 0.587 7 G N 3.581 112.382 108.800 0.001 0.000 2.499 7 G HA2 0.097 4.057 3.960 0.000 0.000 0.213 7 G HA3 0.097 4.057 3.960 0.000 0.000 0.213 7 G C 0.416 175.316 174.900 0.001 0.000 1.230 7 G CA 0.554 45.655 45.100 0.002 0.000 0.813 7 G HN 0.694 nan 8.290 nan 0.000 0.542 8 Q N -1.728 118.072 119.800 0.001 0.000 2.959 8 Q HA 0.136 4.476 4.340 0.000 0.000 0.288 8 Q C -0.162 175.839 176.000 0.001 0.000 0.911 8 Q CA -0.594 55.210 55.803 0.000 0.000 0.800 8 Q CB 1.350 30.089 28.738 0.001 0.000 1.645 8 Q HN 0.583 nan 8.270 nan 0.000 0.454 9 R N 0.931 121.431 120.500 -0.000 0.000 2.234 9 R HA 0.376 4.716 4.340 0.000 0.000 0.102 9 R C -0.504 175.798 176.300 0.002 0.000 0.560 9 R CA 0.277 56.377 56.100 0.000 0.000 1.847 9 R CB -0.044 30.256 30.300 -0.002 0.000 0.534 9 R HN 0.526 nan 8.270 nan 0.000 0.684 10 K N -0.016 120.386 120.400 0.003 0.000 2.517 10 K HA 0.236 4.556 4.320 0.000 0.000 0.256 10 K C -0.458 176.147 176.600 0.008 0.000 1.588 10 K CA -0.002 56.289 56.287 0.006 0.000 0.828 10 K CB -1.038 31.466 32.500 0.007 0.000 1.398 10 K HN 0.683 nan 8.250 nan 0.000 0.448 11 I N -0.018 120.557 120.570 0.008 0.000 2.945 11 I HA 0.531 4.701 4.170 0.000 0.000 0.292 11 I C 0.226 176.353 176.117 0.018 0.000 1.093 11 I CA -1.097 60.209 61.300 0.011 0.000 1.336 11 I CB 0.570 38.575 38.000 0.008 0.000 1.435 11 I HN 0.385 nan 8.210 nan 0.000 0.593 12 L N 2.750 123.985 121.223 0.020 0.000 2.399 12 L HA 0.695 5.035 4.340 0.000 0.000 0.266 12 L C -2.503 174.390 176.870 0.039 0.000 1.114 12 L CA -1.965 52.891 54.840 0.027 0.000 0.804 12 L CB -0.904 41.170 42.059 0.026 0.000 1.146 12 L HN 0.562 nan 8.230 nan 0.000 0.451 13 P HA 0.039 nan 4.420 nan 0.000 0.288 13 P C -0.686 176.665 177.300 0.085 0.000 1.291 13 P CA -0.399 62.741 63.100 0.068 0.000 0.766 13 P CB 0.380 32.120 31.700 0.066 0.000 1.242 14 D N 0.004 120.477 120.400 0.122 0.000 2.424 14 D HA 0.021 4.661 4.640 0.000 0.000 0.244 14 D C -1.162 175.231 176.300 0.154 0.000 1.134 14 D CA -1.640 52.454 54.000 0.157 0.000 0.881 14 D CB 0.281 41.228 40.800 0.245 0.000 1.191 14 D HN 0.098 nan 8.370 nan 0.000 0.445 15 P HA -0.204 nan 4.420 nan 0.000 0.202 15 P C 1.085 178.464 177.300 0.132 0.000 1.121 15 P CA 1.214 64.393 63.100 0.131 0.000 0.939 15 P CB 0.368 32.157 31.700 0.149 0.000 0.761 16 K N -1.545 118.961 120.400 0.176 0.000 2.020 16 K HA -0.001 4.319 4.320 0.000 0.000 0.206 16 K C 2.318 178.997 176.600 0.132 0.000 1.038 16 K CA 0.544 56.902 56.287 0.117 0.000 0.947 16 K CB -1.167 31.374 32.500 0.068 0.000 0.744 16 K HN 0.048 nan 8.250 nan 0.000 0.442 17 F N 0.791 120.795 119.950 0.090 0.000 1.993 17 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 17 F C 1.266 177.102 175.800 0.060 0.000 1.177 17 F CA 2.673 60.719 58.000 0.077 0.000 1.182 17 F CB -0.257 38.844 39.000 0.168 0.000 0.958 17 F HN 0.340 nan 8.300 nan 0.000 0.496 18 G N -0.349 108.620 108.800 0.281 0.000 2.731 18 G HA2 -0.046 3.914 3.960 0.000 0.000 0.219 18 G HA3 -0.046 3.914 3.960 0.000 0.000 0.219 18 G C -0.241 174.831 174.900 0.286 0.000 0.989 18 G CA 0.067 45.231 45.100 0.105 0.000 0.871 18 G HN 0.570 nan 8.290 nan 0.000 0.591 19 S N 0.202 116.211 115.700 0.514 0.000 2.505 19 S HA 0.435 4.905 4.470 0.000 0.000 0.276 19 S C 1.420 176.129 174.600 0.181 0.000 1.274 19 S CA -0.057 58.343 58.200 0.334 0.000 1.053 19 S CB 0.880 64.202 63.200 0.205 0.000 0.919 19 S HN 0.258 nan 8.310 nan 0.000 0.490 20 E N 3.966 124.247 120.200 0.135 0.000 2.122 20 E HA -0.019 4.331 4.350 0.000 0.000 0.190 20 E C 1.621 178.270 176.600 0.081 0.000 0.977 20 E CA 0.733 57.188 56.400 0.092 0.000 0.820 20 E CB -0.128 29.614 29.700 0.070 0.000 0.770 20 E HN 0.578 nan 8.360 nan 0.000 0.462 21 L N 0.923 122.196 121.223 0.082 0.000 2.049 21 L HA -0.041 4.299 4.340 0.000 0.000 0.203 21 L C 2.554 179.493 176.870 0.114 0.000 1.074 21 L CA 0.960 55.841 54.840 0.069 0.000 0.749 21 L CB -0.928 41.155 42.059 0.041 0.000 0.907 21 L HN 0.092 nan 8.230 nan 0.000 0.439 22 L N -0.376 120.916 121.223 0.114 0.000 2.189 22 L HA -0.220 4.120 4.340 0.000 0.000 0.214 22 L C 2.427 179.399 176.870 0.168 0.000 1.097 22 L CA 1.397 56.339 54.840 0.170 0.000 0.764 22 L CB -0.291 41.799 42.059 0.053 0.000 0.900 22 L HN 0.267 nan 8.230 nan 0.000 0.436 23 A N -0.130 122.761 122.820 0.118 0.000 1.972 23 A HA -0.239 4.081 4.320 0.000 0.000 0.219 23 A C 2.414 180.038 177.584 0.067 0.000 1.169 23 A CA 1.911 54.001 52.037 0.088 0.000 0.635 23 A CB -0.360 18.689 19.000 0.081 0.000 0.810 23 A HN 0.543 nan 8.150 nan 0.000 0.446 24 K N -2.112 118.332 120.400 0.074 0.000 2.354 24 K HA 0.137 4.457 4.320 0.000 0.000 0.194 24 K C 1.378 177.999 176.600 0.035 0.000 1.045 24 K CA 0.142 56.450 56.287 0.036 0.000 1.026 24 K CB -0.035 32.478 32.500 0.021 0.000 0.866 24 K HN 0.385 nan 8.250 nan 0.000 0.530 25 F N 1.387 121.304 119.950 -0.055 0.000 2.407 25 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 25 F C 1.461 177.223 175.800 -0.063 0.000 1.097 25 F CA 0.907 58.859 58.000 -0.080 0.000 1.422 25 F CB 0.218 39.170 39.000 -0.080 0.000 1.067 25 F HN -0.123 nan 8.300 nan 0.000 0.539 26 V N -1.560 118.327 119.914 -0.046 0.000 2.719 26 V HA -0.112 4.008 4.120 0.000 0.000 0.252 26 V C 1.782 177.773 176.094 -0.172 0.000 1.065 26 V CA 1.814 64.036 62.300 -0.131 0.000 1.086 26 V CB -1.047 30.765 31.823 -0.019 0.000 0.700 26 V HN 0.221 nan 8.190 nan 0.000 0.467 27 N N 1.172 119.795 118.700 -0.128 0.000 2.270 27 N HA 0.051 4.791 4.740 0.000 0.000 0.181 27 N C 1.688 177.100 175.510 -0.163 0.000 1.016 27 N CA 1.532 54.514 53.050 -0.113 0.000 0.870 27 N CB -0.356 38.090 38.487 -0.068 0.000 0.979 27 N HN 0.414 nan 8.380 nan 0.000 0.431 28 I N 0.329 120.758 120.570 -0.235 0.000 2.252 28 I HA -0.138 4.032 4.170 0.000 0.000 0.245 28 I C 1.900 177.830 176.117 -0.311 0.000 1.102 28 I CA 0.602 61.741 61.300 -0.270 0.000 1.385 28 I CB -1.113 36.690 38.000 -0.329 0.000 1.064 28 I HN 0.129 nan 8.210 nan 0.000 0.414 29 L N 0.121 121.082 121.223 -0.437 0.000 1.848 29 L HA -0.022 4.318 4.340 0.000 0.000 0.225 29 L C 1.489 178.240 176.870 -0.198 0.000 1.106 29 L CA 1.176 55.812 54.840 -0.340 0.000 0.906 29 L CB -0.346 41.478 42.059 -0.392 0.000 0.914 29 L HN 0.191 nan 8.230 nan 0.000 0.476 30 M N -1.970 117.533 119.600 -0.161 0.000 7.319 30 M HA -0.265 4.215 4.480 0.000 0.000 0.229 30 M C -0.362 175.890 176.300 -0.079 0.000 0.480 30 M CA 1.711 56.950 55.300 -0.101 0.000 1.311 30 M CB -0.838 31.707 32.600 -0.092 0.000 0.421 30 M HN 0.490 nan 8.290 nan 0.000 0.214 31 V N 0.028 119.908 119.914 -0.057 0.000 2.475 31 V HA 0.089 4.209 4.120 0.000 0.000 0.290 31 V C -1.413 174.662 176.094 -0.031 0.000 1.795 31 V CA 0.404 62.678 62.300 -0.043 0.000 0.802 31 V CB 1.305 33.103 31.823 -0.041 0.000 1.314 31 V HN 1.076 nan 8.190 nan 0.000 0.350 32 D N 3.344 123.729 120.400 -0.025 0.000 2.737 32 D HA -0.136 4.504 4.640 0.000 0.000 0.233 32 D C 1.035 177.324 176.300 -0.018 0.000 1.155 32 D CA 2.559 56.548 54.000 -0.019 0.000 0.667 32 D CB -1.392 39.399 40.800 -0.015 0.000 1.060 32 D HN 2.217 nan 8.370 nan 0.000 0.427 33 G N -0.038 108.749 108.800 -0.022 0.000 2.390 33 G HA2 -0.391 3.569 3.960 0.000 0.000 0.299 33 G HA3 -0.391 3.569 3.960 0.000 0.000 0.299 33 G C 0.230 175.119 174.900 -0.017 0.000 1.002 33 G CA 0.790 45.878 45.100 -0.020 0.000 0.979 33 G HN 0.501 nan 8.290 nan 0.000 0.513 34 K N -0.012 120.375 120.400 -0.021 0.000 2.724 34 K HA 0.212 4.532 4.320 0.000 0.000 0.198 34 K C 0.560 177.148 176.600 -0.021 0.000 1.099 34 K CA -0.532 55.745 56.287 -0.017 0.000 1.025 34 K CB 0.878 33.370 32.500 -0.014 0.000 1.509 34 K HN 0.236 nan 8.250 nan 0.000 0.564 35 K N 2.027 122.415 120.400 -0.019 0.000 2.095 35 K HA -0.003 4.317 4.320 0.000 0.000 0.258 35 K C 0.127 176.723 176.600 -0.008 0.000 1.120 35 K CA 0.365 56.640 56.287 -0.020 0.000 1.026 35 K CB 0.098 32.588 32.500 -0.016 0.000 1.256 35 K HN 0.470 nan 8.250 nan 0.000 0.360 36 S N 1.188 116.883 115.700 -0.009 0.000 6.297 36 S HA -0.103 4.367 4.470 0.000 0.000 0.089 36 S C 1.087 175.687 174.600 0.001 0.000 1.226 36 S CA 0.277 58.480 58.200 0.004 0.000 1.326 36 S CB -0.325 62.880 63.200 0.008 0.000 1.661 36 S HN 0.523 nan 8.310 nan 0.000 0.504 37 T N 2.557 117.109 114.554 -0.004 0.000 2.962 37 T HA 0.237 4.587 4.350 0.000 0.000 0.270 37 T C 1.797 176.489 174.700 -0.013 0.000 1.088 37 T CA 1.418 63.515 62.100 -0.005 0.000 1.127 37 T CB -0.429 68.435 68.868 -0.007 0.000 0.883 37 T HN 0.666 nan 8.240 nan 0.000 0.493 38 A N 1.486 124.290 122.820 -0.026 0.000 2.016 38 A HA 0.031 4.351 4.320 0.000 0.000 0.217 38 A C 2.124 179.687 177.584 -0.035 0.000 1.162 38 A CA 0.715 52.726 52.037 -0.043 0.000 0.662 38 A CB -0.183 18.775 19.000 -0.070 0.000 0.812 38 A HN 0.464 nan 8.150 nan 0.000 0.450 39 E N 0.036 120.220 120.200 -0.025 0.000 2.442 39 E HA 0.012 4.362 4.350 0.000 0.000 0.195 39 E C 1.311 177.905 176.600 -0.009 0.000 1.030 39 E CA 0.435 56.815 56.400 -0.034 0.000 0.869 39 E CB 0.082 29.771 29.700 -0.019 0.000 0.857 39 E HN 0.507 nan 8.360 nan 0.000 0.505 40 S N 0.675 116.380 115.700 0.008 0.000 2.603 40 S HA 0.046 4.516 4.470 0.000 0.000 0.229 40 S C 1.657 176.269 174.600 0.021 0.000 0.972 40 S CA 0.465 58.679 58.200 0.024 0.000 0.935 40 S CB 0.039 63.252 63.200 0.021 0.000 0.769 40 S HN 0.261 nan 8.310 nan 0.000 0.536 41 I N 0.265 120.840 120.570 0.009 0.000 3.854 41 I HA 0.131 4.301 4.170 0.000 0.000 0.312 41 I C 0.072 176.196 176.117 0.012 0.000 1.273 41 I CA 0.155 61.465 61.300 0.018 0.000 1.298 41 I CB 0.324 38.338 38.000 0.023 0.000 1.071 41 I HN 0.033 nan 8.210 nan 0.000 0.428 42 V N 0.442 120.334 119.914 -0.038 0.000 2.743 42 V HA 0.198 4.318 4.120 0.000 0.000 0.301 42 V C 0.435 176.467 176.094 -0.102 0.000 1.057 42 V CA -0.323 61.885 62.300 -0.153 0.000 1.006 42 V CB 0.657 32.278 31.823 -0.337 0.000 1.024 42 V HN 0.401 nan 8.190 nan 0.000 0.473 43 Y N 1.062 121.349 120.300 -0.022 0.000 4.538 43 Y HA -0.320 4.230 4.550 0.000 0.000 0.225 43 Y C 1.678 177.569 175.900 -0.015 0.000 1.074 43 Y CA 0.681 58.766 58.100 -0.026 0.000 1.942 43 Y CB -1.402 37.054 38.460 -0.007 0.000 1.618 43 Y HN 0.717 nan 8.280 nan 0.000 0.642 44 S N -1.476 114.287 115.700 0.104 0.000 3.364 44 S HA 0.400 4.870 4.470 0.000 0.000 0.257 44 S C 1.434 176.054 174.600 0.034 0.000 1.098 44 S CA 0.392 58.630 58.200 0.063 0.000 0.888 44 S CB -0.264 62.970 63.200 0.057 0.000 0.925 44 S HN 0.373 nan 8.310 nan 0.000 0.442 45 A N 1.045 123.880 122.820 0.026 0.000 2.251 45 A HA 0.415 4.735 4.320 0.000 0.000 0.209 45 A C 1.606 179.188 177.584 -0.002 0.000 1.187 45 A CA 0.584 52.632 52.037 0.020 0.000 0.823 45 A CB -0.323 18.698 19.000 0.035 0.000 0.846 45 A HN 0.565 nan 8.150 nan 0.000 0.486 46 L N -1.343 119.868 121.223 -0.021 0.000 2.585 46 L HA 0.289 4.629 4.340 0.000 0.000 0.226 46 L C 0.599 177.443 176.870 -0.042 0.000 1.113 46 L CA 0.892 55.690 54.840 -0.070 0.000 0.876 46 L CB 0.062 42.043 42.059 -0.130 0.000 1.072 46 L HN 0.123 nan 8.230 nan 0.000 0.468 47 E N 0.274 120.471 120.200 -0.006 0.000 2.359 47 E HA 0.174 4.524 4.350 0.000 0.000 0.187 47 E C 0.039 176.636 176.600 -0.005 0.000 1.081 47 E CA 0.492 56.892 56.400 -0.001 0.000 0.929 47 E CB -0.352 29.358 29.700 0.017 0.000 1.086 47 E HN 0.530 nan 8.360 nan 0.000 0.462 48 T N -1.655 112.893 114.554 -0.011 0.000 4.152 48 T HA 0.331 4.681 4.350 0.000 0.000 0.237 48 T C 0.389 175.081 174.700 -0.013 0.000 0.971 48 T CA -0.411 61.685 62.100 -0.007 0.000 1.328 48 T CB -0.026 68.843 68.868 0.002 0.000 0.912 48 T HN 0.067 nan 8.240 nan 0.000 0.587 49 L N -0.096 121.112 121.223 -0.025 0.000 1.645 49 L HA 0.405 4.745 4.340 0.000 0.000 0.177 49 L C 2.131 178.976 176.870 -0.042 0.000 1.266 49 L CA 1.117 55.938 54.840 -0.032 0.000 1.244 49 L CB -0.970 41.060 42.059 -0.048 0.000 2.568 49 L HN 0.341 nan 8.230 nan 0.000 0.502 50 A N 1.149 123.936 122.820 -0.056 0.000 1.917 50 A HA -0.282 4.038 4.320 0.000 0.000 0.219 50 A C 1.850 179.413 177.584 -0.035 0.000 1.182 50 A CA 2.485 54.487 52.037 -0.057 0.000 0.633 50 A CB -0.599 18.364 19.000 -0.062 0.000 0.819 50 A HN 0.782 nan 8.150 nan 0.000 0.448 51 Q N -0.884 118.900 119.800 -0.026 0.000 2.354 51 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 51 Q C 1.655 177.647 176.000 -0.013 0.000 0.933 51 Q CA 0.262 56.054 55.803 -0.017 0.000 0.901 51 Q CB -0.045 28.685 28.738 -0.013 0.000 1.007 51 Q HN 0.623 nan 8.270 nan 0.000 0.495 52 R N 0.826 121.318 120.500 -0.014 0.000 0.907 52 R HA 0.074 4.414 4.340 0.000 0.000 0.051 52 R C 1.917 178.212 176.300 -0.008 0.000 0.449 52 R CA 0.693 56.788 56.100 -0.009 0.000 2.146 52 R CB -0.650 29.645 30.300 -0.007 0.000 0.497 52 R HN 0.124 nan 8.270 nan 0.000 0.796 53 S N 0.073 115.770 115.700 -0.005 0.000 2.584 53 S HA -0.019 4.451 4.470 0.000 0.000 0.240 53 S C 0.598 175.194 174.600 -0.007 0.000 0.975 53 S CA 0.586 58.784 58.200 -0.003 0.000 0.949 53 S CB -0.691 62.510 63.200 0.002 0.000 0.761 53 S HN 0.531 nan 8.310 nan 0.000 0.536 54 G N 0.454 109.245 108.800 -0.015 0.000 2.451 54 G HA2 0.541 4.501 3.960 0.000 0.000 0.303 54 G HA3 0.541 4.501 3.960 0.000 0.000 0.303 54 G C -1.068 173.819 174.900 -0.020 0.000 1.166 54 G CA -0.822 44.264 45.100 -0.023 0.000 0.884 54 G HN 0.311 nan 8.290 nan 0.000 0.514 55 K N 1.314 121.702 120.400 -0.021 0.000 2.499 55 K HA 0.561 4.881 4.320 0.000 0.000 0.215 55 K C 0.231 176.819 176.600 -0.020 0.000 1.041 55 K CA -0.202 56.076 56.287 -0.015 0.000 1.031 55 K CB 0.928 33.423 32.500 -0.008 0.000 1.479 55 K HN 0.753 nan 8.250 nan 0.000 0.518 56 S N 1.052 116.738 115.700 -0.023 0.000 3.678 56 S HA -0.219 4.251 4.470 0.000 0.000 0.657 56 S C -0.104 174.474 174.600 -0.036 0.000 2.117 56 S CA 0.310 58.496 58.200 -0.023 0.000 2.262 56 S CB -0.073 63.120 63.200 -0.010 0.000 0.326 56 S HN 0.647 nan 8.310 nan 0.000 1.652 57 E N 1.105 121.286 120.200 -0.030 0.000 2.434 57 E HA 0.369 4.719 4.350 0.000 0.000 0.243 57 E C 0.505 177.103 176.600 -0.004 0.000 1.250 57 E CA -0.035 56.339 56.400 -0.044 0.000 1.568 57 E CB -0.148 29.520 29.700 -0.053 0.000 1.435 57 E HN 0.464 nan 8.360 nan 0.000 0.432 58 L N -0.191 121.032 121.223 -0.000 0.000 2.591 58 L HA 0.170 4.510 4.340 0.000 0.000 0.228 58 L C 1.277 178.157 176.870 0.016 0.000 1.133 58 L CA 0.557 55.408 54.840 0.019 0.000 0.880 58 L CB -0.323 41.745 42.059 0.015 0.000 1.033 58 L HN 0.213 nan 8.230 nan 0.000 0.450 59 E N -2.344 117.851 120.200 -0.009 0.000 2.756 59 E HA 0.415 4.765 4.350 0.000 0.000 0.218 59 E C 1.391 177.952 176.600 -0.066 0.000 1.042 59 E CA 0.438 56.831 56.400 -0.010 0.000 1.713 59 E CB 0.017 29.718 29.700 0.002 0.000 2.443 59 E HN -0.124 nan 8.360 nan 0.000 1.080 60 A N 0.392 123.132 122.820 -0.133 0.000 1.467 60 A HA -0.353 3.967 4.320 0.000 0.000 0.224 60 A C 1.449 178.825 177.584 -0.347 0.000 0.387 60 A CA 2.164 54.020 52.037 -0.302 0.000 1.098 60 A CB -2.173 16.559 19.000 -0.445 0.000 1.464 60 A HN 0.411 nan 8.150 nan 0.000 0.719 61 F N -1.920 117.955 119.950 -0.125 0.000 2.537 61 F HA 0.211 4.738 4.527 0.000 0.000 0.277 61 F C 2.061 177.811 175.800 -0.083 0.000 1.013 61 F CA 0.516 58.436 58.000 -0.133 0.000 1.332 61 F CB -0.029 38.853 39.000 -0.197 0.000 1.108 61 F HN 0.236 nan 8.300 nan 0.000 0.679 62 E N 0.782 121.067 120.200 0.142 0.000 2.451 62 E HA -0.292 4.058 4.350 0.000 0.000 0.241 62 E C 2.010 178.645 176.600 0.059 0.000 1.139 62 E CA 2.031 58.476 56.400 0.075 0.000 1.034 62 E CB -1.080 28.648 29.700 0.047 0.000 0.867 62 E HN 0.245 nan 8.360 nan 0.000 0.459 63 V N 0.319 120.268 119.914 0.059 0.000 2.233 63 V HA -0.374 3.746 4.120 0.000 0.000 0.252 63 V C 2.271 178.394 176.094 0.048 0.000 1.063 63 V CA 2.537 64.865 62.300 0.047 0.000 1.032 63 V CB -1.275 30.574 31.823 0.044 0.000 0.645 63 V HN 0.457 nan 8.190 nan 0.000 0.446 64 A N -0.896 121.963 122.820 0.064 0.000 2.070 64 A HA -0.117 4.203 4.320 0.000 0.000 0.220 64 A C 2.273 179.860 177.584 0.005 0.000 1.159 64 A CA 1.905 53.963 52.037 0.034 0.000 0.656 64 A CB -0.463 18.544 19.000 0.012 0.000 0.800 64 A HN 0.527 nan 8.150 nan 0.000 0.453 65 L N -1.506 119.721 121.223 0.006 0.000 2.127 65 L HA -0.010 4.330 4.340 0.000 0.000 0.203 65 L C 2.037 178.920 176.870 0.022 0.000 1.080 65 L CA 1.367 56.205 54.840 -0.004 0.000 0.768 65 L CB -0.059 41.998 42.059 -0.004 0.000 0.924 65 L HN 0.300 nan 8.230 nan 0.000 0.444 66 E N -0.595 119.623 120.200 0.029 0.000 2.489 66 E HA -0.008 4.342 4.350 0.000 0.000 0.193 66 E C 1.298 177.918 176.600 0.034 0.000 1.057 66 E CA 0.179 56.599 56.400 0.033 0.000 0.866 66 E CB 0.286 30.003 29.700 0.029 0.000 0.916 66 E HN 0.466 nan 8.360 nan 0.000 0.500 67 N N -0.999 117.722 118.700 0.034 0.000 2.517 67 N HA 0.007 4.747 4.740 0.000 0.000 0.202 67 N C 0.296 175.831 175.510 0.040 0.000 1.042 67 N CA 0.504 53.572 53.050 0.029 0.000 0.952 67 N CB 0.736 39.239 38.487 0.027 0.000 1.211 67 N HN -0.077 nan 8.380 nan 0.000 0.458 68 V N 2.802 122.751 119.914 0.059 0.000 3.226 68 V HA 0.146 4.266 4.120 0.000 0.000 0.385 68 V C 0.341 176.520 176.094 0.141 0.000 1.268 68 V CA -0.018 62.346 62.300 0.106 0.000 1.443 68 V CB -1.105 30.797 31.823 0.131 0.000 1.290 68 V HN 0.205 nan 8.190 nan 0.000 0.490 69 R N 3.091 123.658 120.500 0.111 0.000 2.491 69 R HA 0.297 4.637 4.340 0.000 0.000 0.283 69 R C -2.787 173.615 176.300 0.170 0.000 1.072 69 R CA -1.428 54.742 56.100 0.116 0.000 1.048 69 R CB 0.357 30.709 30.300 0.088 0.000 0.983 69 R HN 0.152 nan 8.270 nan 0.000 0.450 70 P HA 0.193 nan 4.420 nan 0.000 0.283 70 P C -0.787 176.575 177.300 0.104 0.000 1.412 70 P CA -0.272 62.930 63.100 0.170 0.000 0.912 70 P CB 1.726 33.529 31.700 0.172 0.000 1.132 71 T N 1.447 116.054 114.554 0.089 0.000 3.010 71 T HA 0.147 4.497 4.350 0.000 0.000 0.252 71 T C 0.022 174.715 174.700 -0.010 0.000 0.963 71 T CA 0.346 62.471 62.100 0.043 0.000 0.952 71 T CB 0.380 69.281 68.868 0.055 0.000 1.182 71 T HN 0.008 nan 8.240 nan 0.000 0.495 72 V N 2.947 122.819 119.914 -0.070 0.000 2.327 72 V HA 0.461 4.581 4.120 0.000 0.000 0.272 72 V C -0.377 175.655 176.094 -0.104 0.000 1.019 72 V CA -1.029 61.196 62.300 -0.124 0.000 0.814 72 V CB 1.119 32.802 31.823 -0.234 0.000 1.040 72 V HN 0.403 nan 8.190 nan 0.000 0.440 73 E N 2.955 123.131 120.200 -0.039 0.000 2.349 73 E HA 0.478 4.828 4.350 0.000 0.000 0.265 73 E C 0.313 176.892 176.600 -0.036 0.000 1.064 73 E CA -0.501 55.889 56.400 -0.016 0.000 0.886 73 E CB 1.938 31.648 29.700 0.018 0.000 1.036 73 E HN 0.538 nan 8.360 nan 0.000 0.413 74 V N 1.147 121.039 119.914 -0.035 0.000 3.851 74 V HA 0.513 4.633 4.120 0.000 0.000 0.268 74 V C -0.120 175.944 176.094 -0.051 0.000 0.933 74 V CA -0.228 62.044 62.300 -0.047 0.000 0.934 74 V CB 0.324 32.119 31.823 -0.047 0.000 1.231 74 V HN 0.906 nan 8.190 nan 0.000 0.412 75 K N -0.625 119.732 120.400 -0.071 0.000 3.035 75 K HA 0.378 4.698 4.320 0.000 0.000 0.330 75 K C -1.353 175.180 176.600 -0.112 0.000 1.164 75 K CA 0.442 56.684 56.287 -0.075 0.000 0.919 75 K CB 0.438 32.893 32.500 -0.075 0.000 1.368 75 K HN 1.639 nan 8.250 nan 0.000 0.385 76 S N 3.203 118.851 115.700 -0.087 0.000 2.664 76 S HA 0.641 5.111 4.470 0.000 0.000 0.262 76 S C -0.952 173.609 174.600 -0.065 0.000 1.229 76 S CA -0.982 57.164 58.200 -0.090 0.000 1.151 76 S CB 0.917 64.086 63.200 -0.052 0.000 1.054 76 S HN 0.485 nan 8.310 nan 0.000 0.483 77 R N 2.840 123.295 120.500 -0.075 0.000 2.422 77 R HA 0.403 4.743 4.340 0.000 0.000 0.307 77 R C -0.416 175.867 176.300 -0.028 0.000 1.004 77 R CA -0.387 55.686 56.100 -0.045 0.000 0.882 77 R CB 1.521 31.796 30.300 -0.043 0.000 1.164 77 R HN 0.851 nan 8.270 nan 0.000 0.489 78 R N 1.922 122.390 120.500 -0.054 0.000 2.643 78 R HA 0.593 4.933 4.340 0.000 0.000 0.272 78 R C -0.925 175.248 176.300 -0.213 0.000 0.995 78 R CA -0.489 55.522 56.100 -0.148 0.000 1.032 78 R CB 1.312 31.559 30.300 -0.089 0.000 1.126 78 R HN 0.188 nan 8.270 nan 0.000 0.505 79 V N -1.610 118.078 119.914 -0.377 0.000 2.532 79 V HA 0.684 4.804 4.120 0.000 0.000 0.294 79 V C 0.179 176.121 176.094 -0.252 0.000 1.036 79 V CA -0.138 62.008 62.300 -0.257 0.000 0.876 79 V CB 0.968 32.670 31.823 -0.202 0.000 1.012 79 V HN 1.125 nan 8.190 nan 0.000 0.432 80 G N 2.549 111.259 108.800 -0.150 0.000 2.756 80 G HA2 0.329 4.289 3.960 0.000 0.000 0.272 80 G HA3 0.329 4.289 3.960 0.000 0.000 0.272 80 G C 1.067 175.910 174.900 -0.095 0.000 1.128 80 G CA 0.192 45.228 45.100 -0.107 0.000 1.145 80 G HN 2.765 nan 8.290 nan 0.000 0.545 81 G N -1.163 107.593 108.800 -0.073 0.000 2.269 81 G HA2 -0.077 3.883 3.960 0.000 0.000 0.277 81 G HA3 -0.077 3.883 3.960 0.000 0.000 0.277 81 G C 1.011 175.886 174.900 -0.041 0.000 1.008 81 G CA 1.338 46.411 45.100 -0.045 0.000 0.774 81 G HN 1.792 nan 8.290 nan 0.000 0.511 82 S N -1.345 114.301 115.700 -0.091 0.000 2.495 82 S HA 0.734 5.204 4.470 0.000 0.000 0.273 82 S C 1.443 176.053 174.600 0.018 0.000 1.156 82 S CA 0.552 58.716 58.200 -0.061 0.000 1.032 82 S CB 1.009 64.008 63.200 -0.335 0.000 1.160 82 S HN 1.116 nan 8.310 nan 0.000 0.489 83 T N -2.915 111.726 114.554 0.147 0.000 3.412 83 T HA 0.274 4.624 4.350 0.000 0.000 0.305 83 T C -0.172 174.675 174.700 0.244 0.000 0.892 83 T CA -0.392 61.801 62.100 0.155 0.000 0.936 83 T CB -0.973 67.981 68.868 0.143 0.000 1.202 83 T HN 0.467 nan 8.240 nan 0.000 0.621 84 Y N 2.266 122.588 120.300 0.038 0.000 3.059 84 Y HA -0.065 4.485 4.550 0.000 0.000 0.343 84 Y C 1.330 177.067 175.900 -0.272 0.000 1.273 84 Y CA -0.303 57.777 58.100 -0.032 0.000 1.572 84 Y CB 0.419 38.847 38.460 -0.054 0.000 1.228 84 Y HN 0.190 nan 8.280 nan 0.000 0.610 85 Q N 2.817 122.308 119.800 -0.515 0.000 2.241 85 Q HA 0.147 4.487 4.340 0.000 0.000 0.296 85 Q C -0.768 174.722 176.000 -0.851 0.000 0.889 85 Q CA -0.246 55.268 55.803 -0.482 0.000 1.089 85 Q CB 0.555 29.205 28.738 -0.147 0.000 1.195 85 Q HN 0.456 nan 8.270 nan 0.000 0.451 86 V N 4.402 123.740 119.914 -0.959 0.000 2.486 86 V HA -0.040 4.080 4.120 0.000 0.000 0.290 86 V C -1.553 174.360 176.094 -0.301 0.000 0.991 86 V CA -0.231 61.647 62.300 -0.704 0.000 1.142 86 V CB -0.656 30.976 31.823 -0.319 0.000 0.926 86 V HN 0.257 nan 8.190 nan 0.000 0.472 87 P HA 0.307 nan 4.420 nan 0.000 0.280 87 P C -0.214 177.052 177.300 -0.057 0.000 1.278 87 P CA 0.123 63.173 63.100 -0.083 0.000 0.787 87 P CB 1.412 33.098 31.700 -0.023 0.000 1.163 88 V N -1.570 118.320 119.914 -0.040 0.000 3.221 88 V HA 0.206 4.326 4.120 0.000 0.000 0.299 88 V C -0.753 175.326 176.094 -0.024 0.000 1.594 88 V CA -0.460 61.825 62.300 -0.026 0.000 1.036 88 V CB 1.769 33.579 31.823 -0.023 0.000 1.107 88 V HN 0.528 nan 8.190 nan 0.000 0.476 89 E N 0.014 120.205 120.200 -0.014 0.000 3.032 89 E HA 0.828 5.178 4.350 0.000 0.000 0.229 89 E C -0.725 175.878 176.600 0.004 0.000 0.857 89 E CA 0.374 56.768 56.400 -0.010 0.000 1.257 89 E CB 1.017 30.713 29.700 -0.007 0.000 1.676 89 E HN 1.008 nan 8.360 nan 0.000 0.480 90 V N -3.023 116.897 119.914 0.011 0.000 3.203 90 V HA 0.659 4.779 4.120 0.000 0.000 0.305 90 V C -0.954 175.150 176.094 0.017 0.000 1.361 90 V CA -1.160 61.152 62.300 0.020 0.000 1.066 90 V CB 1.857 33.702 31.823 0.036 0.000 1.085 90 V HN 0.466 nan 8.190 nan 0.000 0.456 91 R N -0.068 120.442 120.500 0.017 0.000 2.854 91 R HA 0.536 4.876 4.340 0.000 0.000 0.271 91 R C -2.215 174.092 176.300 0.012 0.000 0.994 91 R CA -2.015 54.093 56.100 0.013 0.000 0.945 91 R CB 2.539 32.844 30.300 0.010 0.000 1.194 91 R HN 0.522 nan 8.270 nan 0.000 0.476 92 P HA -0.265 nan 4.420 nan 0.000 0.221 92 P C 1.151 178.451 177.300 0.001 0.000 1.153 92 P CA 1.215 64.320 63.100 0.007 0.000 0.858 92 P CB 0.156 31.860 31.700 0.008 0.000 0.783 93 V N -0.012 119.902 119.914 0.000 0.000 2.214 93 V HA -0.276 3.844 4.120 0.000 0.000 0.245 93 V C 2.520 178.605 176.094 -0.014 0.000 1.047 93 V CA 2.077 64.373 62.300 -0.007 0.000 0.998 93 V CB -1.152 30.669 31.823 -0.004 0.000 0.633 93 V HN 0.085 nan 8.190 nan 0.000 0.446 94 R N -0.138 120.361 120.500 -0.001 0.000 2.070 94 R HA -0.076 4.264 4.340 0.000 0.000 0.233 94 R C 2.417 178.724 176.300 0.011 0.000 1.137 94 R CA 1.092 57.197 56.100 0.007 0.000 0.945 94 R CB -0.543 29.778 30.300 0.035 0.000 0.845 94 R HN 0.369 nan 8.270 nan 0.000 0.430 95 R N 0.493 121.006 120.500 0.021 0.000 2.316 95 R HA -0.134 4.206 4.340 0.000 0.000 0.257 95 R C 0.941 177.243 176.300 0.005 0.000 1.198 95 R CA 1.175 57.290 56.100 0.026 0.000 1.026 95 R CB -0.233 30.080 30.300 0.022 0.000 0.872 95 R HN 0.428 nan 8.270 nan 0.000 0.482 96 N N -1.484 117.203 118.700 -0.023 0.000 3.420 96 N HA 0.094 4.834 4.740 0.000 0.000 0.211 96 N C 1.464 176.911 175.510 -0.105 0.000 1.201 96 N CA 0.607 53.624 53.050 -0.054 0.000 1.134 96 N CB -0.864 37.600 38.487 -0.038 0.000 1.366 96 N HN -0.043 nan 8.380 nan 0.000 0.606 97 A N 2.821 125.587 122.820 -0.090 0.000 1.935 97 A HA -0.250 4.070 4.320 0.000 0.000 0.224 97 A C 2.268 179.718 177.584 -0.224 0.000 1.324 97 A CA 1.997 53.962 52.037 -0.120 0.000 0.686 97 A CB -1.489 17.462 19.000 -0.082 0.000 0.837 97 A HN 0.384 nan 8.150 nan 0.000 0.481 98 L N -1.513 119.576 121.223 -0.224 0.000 2.058 98 L HA -0.396 3.944 4.340 0.000 0.000 0.226 98 L C 3.088 179.389 176.870 -0.947 0.000 1.089 98 L CA 1.854 56.452 54.840 -0.403 0.000 0.799 98 L CB -0.923 41.057 42.059 -0.131 0.000 0.900 98 L HN 0.593 nan 8.230 nan 0.000 0.442 99 A N 0.739 123.148 122.820 -0.684 0.000 1.863 99 A HA -0.333 3.987 4.320 0.000 0.000 0.218 99 A C 2.224 179.369 177.584 -0.733 0.000 1.233 99 A CA 2.885 54.499 52.037 -0.705 0.000 0.655 99 A CB -0.809 18.015 19.000 -0.292 0.000 0.839 99 A HN 0.591 nan 8.150 nan 0.000 0.454 100 M N -1.967 117.379 119.600 -0.424 0.000 2.260 100 M HA -0.149 4.331 4.480 0.000 0.000 0.261 100 M C 1.809 177.895 176.300 -0.356 0.000 1.066 100 M CA 2.371 57.531 55.300 -0.232 0.000 1.082 100 M CB -1.068 31.563 32.600 0.052 0.000 1.388 100 M HN 0.268 nan 8.290 nan 0.000 0.419 101 R N 0.729 120.857 120.500 -0.621 0.000 2.211 101 R HA -0.117 4.223 4.340 0.000 0.000 0.240 101 R C 1.463 177.548 176.300 -0.358 0.000 1.144 101 R CA 2.069 57.838 56.100 -0.551 0.000 0.992 101 R CB -0.229 29.681 30.300 -0.650 0.000 0.869 101 R HN 0.760 nan 8.270 nan 0.000 0.462 102 W N -2.453 118.839 121.300 -0.013 0.000 2.741 102 W HA 0.308 4.968 4.660 -0.000 0.000 0.317 102 W C 1.270 177.789 176.519 -0.001 0.000 1.029 102 W CA -0.618 56.721 57.345 -0.009 0.000 1.511 102 W CB -0.485 28.973 29.460 -0.004 0.000 1.025 102 W HN -0.027 nan 8.180 nan 0.000 0.554 103 I N 1.820 122.458 120.570 0.113 0.000 2.315 103 I HA -0.310 3.860 4.170 0.000 0.000 0.251 103 I C 2.476 178.646 176.117 0.090 0.000 1.125 103 I CA 1.945 63.306 61.300 0.101 0.000 1.392 103 I CB -0.477 37.554 38.000 0.051 0.000 1.065 103 I HN -0.190 nan 8.210 nan 0.000 0.424 104 V N -2.043 117.904 119.914 0.055 0.000 2.667 104 V HA -0.178 3.942 4.120 0.000 0.000 0.252 104 V C 2.171 178.299 176.094 0.058 0.000 1.065 104 V CA 1.510 63.832 62.300 0.038 0.000 1.083 104 V CB -0.731 31.086 31.823 -0.009 0.000 0.692 104 V HN 0.265 nan 8.190 nan 0.000 0.468 105 E N 1.519 121.774 120.200 0.093 0.000 2.219 105 E HA -0.097 4.253 4.350 0.000 0.000 0.198 105 E C 1.933 178.572 176.600 0.065 0.000 0.998 105 E CA 1.702 58.155 56.400 0.088 0.000 0.818 105 E CB -0.406 29.371 29.700 0.127 0.000 0.741 105 E HN 0.796 nan 8.360 nan 0.000 0.477 106 A N -1.143 121.719 122.820 0.069 0.000 2.390 106 A HA 0.570 4.890 4.320 0.000 0.000 0.232 106 A C 1.607 179.220 177.584 0.049 0.000 1.233 106 A CA 0.575 52.645 52.037 0.054 0.000 0.907 106 A CB 0.106 19.140 19.000 0.057 0.000 0.967 106 A HN 0.253 nan 8.150 nan 0.000 0.512 107 A N 0.861 123.712 122.820 0.050 0.000 2.099 107 A HA 0.058 4.378 4.320 0.000 0.000 0.206 107 A C 1.860 179.463 177.584 0.032 0.000 1.464 107 A CA 1.015 53.079 52.037 0.045 0.000 0.603 107 A CB -0.596 18.430 19.000 0.044 0.000 1.056 107 A HN 0.357 nan 8.150 nan 0.000 0.492 108 R N 0.150 120.665 120.500 0.024 0.000 2.261 108 R HA -0.078 4.262 4.340 0.000 0.000 0.236 108 R C 0.193 176.503 176.300 0.017 0.000 1.141 108 R CA 1.129 57.239 56.100 0.017 0.000 1.001 108 R CB -0.288 30.017 30.300 0.009 0.000 0.866 108 R HN 0.392 nan 8.270 nan 0.000 0.468 109 K N 1.139 121.552 120.400 0.021 0.000 2.737 109 K HA 0.094 4.414 4.320 0.000 0.000 0.251 109 K C -0.437 176.175 176.600 0.020 0.000 1.280 109 K CA -0.004 56.294 56.287 0.019 0.000 1.219 109 K CB 0.310 32.823 32.500 0.022 0.000 1.587 109 K HN -0.100 nan 8.250 nan 0.000 0.279 110 R N -1.248 119.263 120.500 0.018 0.000 2.561 110 R HA 0.143 4.483 4.340 0.000 0.000 0.266 110 R C 0.836 177.144 176.300 0.015 0.000 1.091 110 R CA -0.277 55.834 56.100 0.018 0.000 0.927 110 R CB 0.812 31.125 30.300 0.022 0.000 1.240 110 R HN 0.257 nan 8.270 nan 0.000 0.449 111 G N 1.668 110.476 108.800 0.013 0.000 2.517 111 G HA2 -0.245 3.715 3.960 0.000 0.000 0.222 111 G HA3 -0.245 3.715 3.960 0.000 0.000 0.222 111 G C -0.083 174.824 174.900 0.011 0.000 1.109 111 G CA 0.784 45.890 45.100 0.011 0.000 0.746 111 G HN 0.696 nan 8.290 nan 0.000 0.576 112 D N 0.601 121.009 120.400 0.013 0.000 2.877 112 D HA -0.036 4.604 4.640 0.000 0.000 0.220 112 D C 1.417 177.724 176.300 0.013 0.000 1.089 112 D CA 0.490 54.498 54.000 0.014 0.000 0.811 112 D CB 0.653 41.464 40.800 0.018 0.000 1.162 112 D HN 0.338 nan 8.370 nan 0.000 0.513 113 K N 1.384 121.790 120.400 0.011 0.000 1.970 113 K HA -0.097 4.223 4.320 0.000 0.000 0.225 113 K C 1.126 177.733 176.600 0.011 0.000 1.045 113 K CA 0.731 57.024 56.287 0.010 0.000 1.002 113 K CB -0.249 32.257 32.500 0.009 0.000 0.743 113 K HN 0.233 nan 8.250 nan 0.000 0.445 114 S N 0.223 115.930 115.700 0.012 0.000 2.681 114 S HA 0.111 4.582 4.470 0.000 0.000 0.270 114 S C 1.011 175.621 174.600 0.016 0.000 1.209 114 S CA -0.629 57.578 58.200 0.013 0.000 0.988 114 S CB 0.990 64.198 63.200 0.013 0.000 1.006 114 S HN 0.191 nan 8.310 nan 0.000 0.558 115 M N 1.297 120.908 119.600 0.017 0.000 2.388 115 M HA 0.151 4.631 4.480 0.000 0.000 0.265 115 M C 1.825 178.142 176.300 0.029 0.000 1.088 115 M CA 0.636 55.949 55.300 0.022 0.000 1.134 115 M CB -1.581 31.029 32.600 0.018 0.000 1.384 115 M HN 0.782 nan 8.290 nan 0.000 0.447 116 A N -0.733 122.102 122.820 0.025 0.000 2.264 116 A HA 0.038 4.358 4.320 0.000 0.000 0.207 116 A C 1.585 179.184 177.584 0.024 0.000 1.196 116 A CA 0.956 53.009 52.037 0.026 0.000 0.778 116 A CB -0.549 18.465 19.000 0.022 0.000 0.779 116 A HN 0.456 nan 8.150 nan 0.000 0.483 117 L N -2.791 118.447 121.223 0.024 0.000 2.758 117 L HA 0.225 4.565 4.340 0.000 0.000 0.234 117 L C 2.157 179.043 176.870 0.026 0.000 1.049 117 L CA 0.427 55.280 54.840 0.022 0.000 0.908 117 L CB -0.378 41.692 42.059 0.018 0.000 1.362 117 L HN 0.123 nan 8.230 nan 0.000 0.499 118 R N 0.341 120.858 120.500 0.027 0.000 2.097 118 R HA -0.151 4.189 4.340 0.000 0.000 0.236 118 R C 2.091 178.416 176.300 0.040 0.000 1.135 118 R CA 2.300 58.418 56.100 0.030 0.000 0.934 118 R CB -0.445 29.871 30.300 0.027 0.000 0.846 118 R HN 0.289 nan 8.270 nan 0.000 0.431 119 L N -1.345 119.908 121.223 0.050 0.000 2.445 119 L HA 0.323 4.663 4.340 0.000 0.000 0.207 119 L C 2.236 179.151 176.870 0.075 0.000 1.053 119 L CA 0.851 55.733 54.840 0.071 0.000 0.841 119 L CB -0.174 41.939 42.059 0.090 0.000 1.074 119 L HN 0.120 nan 8.230 nan 0.000 0.479 120 A N 0.832 123.690 122.820 0.063 0.000 1.859 120 A HA -0.227 4.093 4.320 0.000 0.000 0.217 120 A C 1.679 179.283 177.584 0.035 0.000 1.198 120 A CA 2.128 54.194 52.037 0.049 0.000 0.629 120 A CB -0.887 18.134 19.000 0.034 0.000 0.830 120 A HN 0.598 nan 8.150 nan 0.000 0.446 121 N N -0.428 118.290 118.700 0.030 0.000 2.434 121 N HA -0.009 4.731 4.740 0.000 0.000 0.196 121 N C 1.072 176.598 175.510 0.028 0.000 1.183 121 N CA 0.572 53.636 53.050 0.023 0.000 0.849 121 N CB 0.364 38.862 38.487 0.018 0.000 0.992 121 N HN 0.688 nan 8.380 nan 0.000 0.460 122 E N -0.010 120.213 120.200 0.039 0.000 2.541 122 E HA 0.067 4.417 4.350 0.000 0.000 0.219 122 E C 1.376 178.009 176.600 0.055 0.000 0.922 122 E CA -0.195 56.231 56.400 0.043 0.000 1.095 122 E CB 0.312 30.040 29.700 0.047 0.000 1.112 122 E HN 0.095 nan 8.360 nan 0.000 0.516 123 L N 2.158 123.420 121.223 0.065 0.000 2.447 123 L HA -0.105 4.235 4.340 0.000 0.000 0.225 123 L C 1.988 178.896 176.870 0.064 0.000 1.148 123 L CA 1.714 56.605 54.840 0.085 0.000 0.808 123 L CB -0.962 41.155 42.059 0.097 0.000 0.928 123 L HN 0.143 nan 8.230 nan 0.000 0.448 124 S N -1.956 113.769 115.700 0.042 0.000 2.469 124 S HA -0.153 4.317 4.470 0.000 0.000 0.238 124 S C 1.389 176.009 174.600 0.034 0.000 0.998 124 S CA 0.695 58.913 58.200 0.030 0.000 0.957 124 S CB -0.269 62.943 63.200 0.020 0.000 0.764 124 S HN 0.414 nan 8.310 nan 0.000 0.514 125 D N 2.088 122.513 120.400 0.041 0.000 2.351 125 D HA 0.061 4.701 4.640 0.000 0.000 0.216 125 D C 2.014 178.340 176.300 0.044 0.000 0.968 125 D CA 0.972 54.996 54.000 0.040 0.000 0.899 125 D CB -0.233 40.594 40.800 0.045 0.000 0.907 125 D HN 0.583 nan 8.370 nan 0.000 0.514 126 A N 0.936 123.789 122.820 0.054 0.000 1.898 126 A HA 0.007 4.327 4.320 0.000 0.000 0.216 126 A C 2.222 179.831 177.584 0.042 0.000 1.181 126 A CA 1.874 53.945 52.037 0.057 0.000 0.620 126 A CB -0.223 18.827 19.000 0.084 0.000 0.819 126 A HN 0.258 nan 8.150 nan 0.000 0.442 127 A N 0.464 123.305 122.820 0.034 0.000 1.896 127 A HA 0.030 4.350 4.320 0.000 0.000 0.213 127 A C 1.960 179.555 177.584 0.018 0.000 1.306 127 A CA 1.096 53.147 52.037 0.023 0.000 0.626 127 A CB -0.689 18.322 19.000 0.018 0.000 0.994 127 A HN 0.620 nan 8.150 nan 0.000 0.475 128 E N -0.732 119.478 120.200 0.017 0.000 2.153 128 E HA -0.229 4.121 4.350 0.000 0.000 0.194 128 E C 0.056 176.664 176.600 0.012 0.000 0.988 128 E CA 1.138 57.545 56.400 0.013 0.000 0.811 128 E CB -0.432 29.275 29.700 0.012 0.000 0.746 128 E HN 0.482 nan 8.360 nan 0.000 0.466 129 N N 0.555 119.265 118.700 0.017 0.000 2.863 129 N HA -0.138 4.602 4.740 0.000 0.000 0.245 129 N C -0.687 174.830 175.510 0.012 0.000 1.001 129 N CA 1.160 54.219 53.050 0.015 0.000 0.901 129 N CB -0.992 37.499 38.487 0.007 0.000 1.124 129 N HN 0.293 nan 8.380 nan 0.000 0.582 130 K N 1.505 121.912 120.400 0.013 0.000 2.408 130 K HA 0.316 4.636 4.320 0.000 0.000 0.231 130 K C 1.120 177.728 176.600 0.013 0.000 1.261 130 K CA 0.673 56.966 56.287 0.010 0.000 1.193 130 K CB -0.343 32.163 32.500 0.010 0.000 1.431 130 K HN 0.507 nan 8.250 nan 0.000 0.243 131 G N -0.277 108.531 108.800 0.013 0.000 2.352 131 G HA2 -0.105 3.855 3.960 0.000 0.000 0.302 131 G HA3 -0.105 3.855 3.960 0.000 0.000 0.302 131 G C -0.947 173.963 174.900 0.018 0.000 1.370 131 G CA -1.056 44.053 45.100 0.015 0.000 0.918 131 G HN 0.057 nan 8.290 nan 0.000 0.610 132 T N 0.947 115.511 114.554 0.017 0.000 2.831 132 T HA 0.478 4.828 4.350 0.000 0.000 0.291 132 T C 1.218 175.941 174.700 0.038 0.000 0.981 132 T CA 2.024 64.135 62.100 0.019 0.000 1.174 132 T CB 0.773 69.651 68.868 0.017 0.000 0.929 132 T HN 2.175 nan 8.240 nan 0.000 0.532 133 A N 2.857 125.704 122.820 0.045 0.000 2.489 133 A HA -0.003 4.317 4.320 0.000 0.000 0.217 133 A C 1.122 178.760 177.584 0.089 0.000 2.790 133 A CA 0.199 52.287 52.037 0.086 0.000 1.540 133 A CB -0.661 18.389 19.000 0.083 0.000 0.407 133 A HN 1.043 nan 8.150 nan 0.000 0.522 134 V N -1.014 118.926 119.914 0.044 0.000 3.271 134 V HA 0.433 4.553 4.120 0.000 0.000 0.327 134 V C 1.235 177.318 176.094 -0.018 0.000 1.389 134 V CA 1.252 63.568 62.300 0.026 0.000 1.156 134 V CB 0.133 31.966 31.823 0.016 0.000 1.103 134 V HN 0.450 nan 8.190 nan 0.000 0.453 135 K N 1.068 121.451 120.400 -0.029 0.000 2.128 135 K HA -0.001 4.319 4.320 0.000 0.000 0.202 135 K C 2.131 178.670 176.600 -0.102 0.000 1.050 135 K CA 1.007 57.261 56.287 -0.054 0.000 0.966 135 K CB 0.133 32.608 32.500 -0.042 0.000 0.759 135 K HN 0.340 nan 8.250 nan 0.000 0.454 136 K N 1.502 121.803 120.400 -0.165 0.000 1.984 136 K HA -0.092 4.228 4.320 0.000 0.000 0.209 136 K C 2.124 178.530 176.600 -0.324 0.000 1.046 136 K CA 1.346 57.443 56.287 -0.317 0.000 0.934 136 K CB -0.312 31.843 32.500 -0.576 0.000 0.717 136 K HN -0.068 nan 8.250 nan 0.000 0.438 137 R N 0.641 120.963 120.500 -0.296 0.000 2.159 137 R HA -0.118 4.222 4.340 0.000 0.000 0.237 137 R C 1.108 177.402 176.300 -0.010 0.000 1.131 137 R CA 1.530 57.557 56.100 -0.122 0.000 0.982 137 R CB -0.131 30.223 30.300 0.090 0.000 0.868 137 R HN 0.252 nan 8.270 nan 0.000 0.453 138 E N 0.113 120.277 120.200 -0.060 0.000 2.318 138 E HA -0.053 4.297 4.350 0.000 0.000 0.193 138 E C 1.288 177.875 176.600 -0.023 0.000 0.998 138 E CA 0.294 56.648 56.400 -0.077 0.000 0.859 138 E CB -0.140 29.498 29.700 -0.104 0.000 0.812 138 E HN 0.374 nan 8.360 nan 0.000 0.492 139 D N 0.327 120.697 120.400 -0.051 0.000 2.269 139 D HA -0.081 4.559 4.640 0.000 0.000 0.208 139 D C 1.720 178.010 176.300 -0.016 0.000 0.963 139 D CA 0.377 54.351 54.000 -0.044 0.000 0.864 139 D CB 0.677 41.425 40.800 -0.087 0.000 0.936 139 D HN -0.010 nan 8.370 nan 0.000 0.505 140 V N 0.756 120.669 119.914 -0.002 0.000 2.323 140 V HA -0.191 3.929 4.120 0.000 0.000 0.244 140 V C 2.201 178.329 176.094 0.056 0.000 1.041 140 V CA 1.263 63.568 62.300 0.010 0.000 1.025 140 V CB -0.751 31.074 31.823 0.004 0.000 0.656 140 V HN 0.344 nan 8.190 nan 0.000 0.451 141 H N 0.155 119.209 119.070 -0.027 0.000 2.466 141 H HA -0.159 4.397 4.556 0.000 0.000 0.297 141 H C 2.514 177.838 175.328 -0.007 0.000 1.113 141 H CA 1.342 57.384 56.048 -0.010 0.000 1.273 141 H CB 0.114 29.872 29.762 -0.007 0.000 1.371 141 H HN 0.332 nan 8.280 nan 0.000 0.528 142 R N 0.756 121.316 120.500 0.101 0.000 2.107 142 R HA -0.067 4.273 4.340 0.000 0.000 0.223 142 R C 1.876 178.200 176.300 0.039 0.000 1.138 142 R CA 0.715 56.846 56.100 0.051 0.000 0.900 142 R CB -0.879 29.436 30.300 0.025 0.000 0.814 142 R HN 0.274 nan 8.270 nan 0.000 0.437 143 M N 1.219 120.837 119.600 0.030 0.000 2.941 143 M HA 0.032 4.512 4.480 0.000 0.000 0.199 143 M C 0.582 176.907 176.300 0.042 0.000 1.245 143 M CA -0.163 55.163 55.300 0.044 0.000 1.137 143 M CB -0.091 32.528 32.600 0.032 0.000 1.712 143 M HN 0.239 nan 8.290 nan 0.000 0.433 144 A N -0.227 122.610 122.820 0.028 0.000 2.834 144 A HA 0.231 4.551 4.320 0.000 0.000 0.205 144 A C 1.352 178.949 177.584 0.021 0.000 1.761 144 A CA 0.018 52.058 52.037 0.005 0.000 1.709 144 A CB -0.389 18.569 19.000 -0.069 0.000 1.488 144 A HN 0.304 nan 8.150 nan 0.000 0.457 145 E N 0.867 121.063 120.200 -0.005 0.000 2.108 145 E HA -0.205 4.145 4.350 0.000 0.000 0.203 145 E C 1.570 178.177 176.600 0.012 0.000 1.022 145 E CA 2.628 59.031 56.400 0.004 0.000 0.823 145 E CB -0.624 29.079 29.700 0.005 0.000 0.744 145 E HN 0.606 nan 8.360 nan 0.000 0.456 146 A N -0.413 122.419 122.820 0.020 0.000 2.255 146 A HA 0.025 4.345 4.320 0.000 0.000 0.206 146 A C 0.707 178.300 177.584 0.014 0.000 1.193 146 A CA 0.819 52.864 52.037 0.014 0.000 0.794 146 A CB -0.566 18.446 19.000 0.020 0.000 0.794 146 A HN 0.291 nan 8.150 nan 0.000 0.481 147 N N -0.271 118.454 118.700 0.042 0.000 2.751 147 N HA 0.214 4.954 4.740 0.000 0.000 0.238 147 N C -0.740 174.901 175.510 0.217 0.000 1.351 147 N CA -0.323 52.778 53.050 0.084 0.000 0.751 147 N CB 0.412 38.988 38.487 0.148 0.000 1.342 147 N HN 0.093 nan 8.380 nan 0.000 0.540 148 K N 0.641 121.072 120.400 0.052 0.000 2.934 148 K HA 0.525 4.845 4.320 0.000 0.000 0.210 148 K C 0.064 176.496 176.600 -0.280 0.000 1.122 148 K CA -0.415 55.956 56.287 0.140 0.000 1.033 148 K CB 0.341 32.896 32.500 0.091 0.000 0.779 148 K HN 0.202 nan 8.250 nan 0.000 0.459 149 A N 0.988 123.166 122.820 -1.070 0.000 2.958 149 A HA 0.414 4.734 4.320 0.000 0.000 0.247 149 A C -0.372 176.258 177.584 -1.590 0.000 1.679 149 A CA -0.067 51.259 52.037 -1.186 0.000 1.345 149 A CB -1.234 17.177 19.000 -0.982 0.000 1.013 149 A HN 0.519 nan 8.150 nan 0.000 0.641 150 F N -2.036 117.763 119.950 -0.251 0.000 2.440 150 F HA 0.423 4.950 4.527 -0.000 0.000 0.341 150 F C 1.040 176.763 175.800 -0.128 0.000 0.812 150 F CA 0.009 57.792 58.000 -0.361 0.000 1.031 150 F CB -0.273 38.479 39.000 -0.414 0.000 0.993 150 F HN 0.258 nan 8.300 nan 0.000 0.667 151 A N 0.000 122.905 122.820 0.142 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.090 52.037 0.089 0.000 0.836 151 A CB 0.000 19.060 19.000 0.100 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486