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 1uw9_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.859 122.497 119.600 0.064 0.000 2.363 2 M HA 0.626 5.106 4.480 -0.000 0.000 0.343 2 M C -0.520 175.845 176.300 0.108 0.000 1.165 2 M CA -0.991 54.355 55.300 0.076 0.000 1.046 2 M CB 1.931 34.584 32.600 0.089 0.000 1.648 2 M HN 0.344 nan 8.290 nan 0.000 0.452 3 V N 2.179 122.149 119.914 0.094 0.000 2.370 3 V HA 0.228 4.348 4.120 -0.000 0.000 0.283 3 V C -0.526 175.659 176.094 0.151 0.000 1.023 3 V CA -0.723 61.648 62.300 0.118 0.000 0.857 3 V CB 1.373 33.236 31.823 0.067 0.000 0.985 3 V HN 0.810 nan 8.190 nan 0.000 0.443 4 W N 4.362 125.673 121.300 0.019 0.000 2.381 4 W HA 0.126 4.786 4.660 0.000 0.000 0.321 4 W C 0.522 177.051 176.519 0.016 0.000 1.407 4 W CA 0.173 57.533 57.345 0.025 0.000 1.274 4 W CB 1.144 30.628 29.460 0.041 0.000 1.310 4 W HN 0.595 nan 8.180 nan 0.000 0.551 5 T N 7.900 122.256 114.554 -0.330 0.000 2.851 5 T HA 0.140 4.490 4.350 -0.000 0.000 0.298 5 T C -1.045 173.582 174.700 -0.122 0.000 0.977 5 T CA -1.382 60.600 62.100 -0.196 0.000 1.126 5 T CB 1.325 70.055 68.868 -0.230 0.000 0.916 5 T HN 0.376 nan 8.240 nan 0.000 0.529 6 P HA 0.177 nan 4.420 nan 0.000 0.251 6 P C -0.297 176.993 177.300 -0.017 0.000 1.223 6 P CA 0.094 63.206 63.100 0.021 0.000 0.796 6 P CB 0.245 31.969 31.700 0.040 0.000 1.068 7 V N 0.281 120.164 119.914 -0.051 0.000 2.864 7 V HA 0.312 4.432 4.120 -0.000 0.000 0.314 7 V C -0.086 175.959 176.094 -0.083 0.000 1.073 7 V CA -0.959 61.310 62.300 -0.053 0.000 0.956 7 V CB 1.706 33.499 31.823 -0.049 0.000 1.023 7 V HN -0.185 nan 8.190 nan 0.000 0.435 8 N N 2.630 121.288 118.700 -0.070 0.000 2.402 8 N HA 0.248 4.988 4.740 -0.000 0.000 0.252 8 N C 0.041 175.534 175.510 -0.029 0.000 1.118 8 N CA 0.055 53.086 53.050 -0.032 0.000 0.945 8 N CB 0.090 38.569 38.487 -0.014 0.000 1.147 8 N HN 0.774 nan 8.380 nan 0.000 0.495 9 N N 1.814 120.502 118.700 -0.019 0.000 2.571 9 N HA 0.034 4.774 4.740 -0.000 0.000 0.298 9 N C -0.768 174.769 175.510 0.046 0.000 1.671 9 N CA -0.325 52.712 53.050 -0.021 0.000 0.900 9 N CB 0.216 38.629 38.487 -0.123 0.000 1.365 9 N HN 0.253 nan 8.380 nan 0.000 0.493 10 K N 0.993 121.440 120.400 0.078 0.000 2.436 10 K HA 0.099 4.419 4.320 -0.000 0.000 0.275 10 K C 0.327 177.035 176.600 0.180 0.000 0.999 10 K CA 0.333 56.646 56.287 0.042 0.000 0.980 10 K CB 0.886 33.337 32.500 -0.083 0.000 0.919 10 K HN 0.263 nan 8.250 nan 0.000 0.484 11 M N 1.183 120.862 119.600 0.132 0.000 2.872 11 M HA 0.391 4.871 4.480 -0.000 0.000 0.290 11 M C -0.101 176.338 176.300 0.232 0.000 1.180 11 M CA -0.554 54.859 55.300 0.188 0.000 0.839 11 M CB 0.472 33.154 32.600 0.137 0.000 1.667 11 M HN 0.512 nan 8.290 nan 0.000 0.512 12 F N 0.510 120.563 119.950 0.171 0.000 2.505 12 F HA 0.189 4.716 4.527 -0.000 0.000 0.383 12 F C 0.234 176.082 175.800 0.080 0.000 1.509 12 F CA -0.045 58.036 58.000 0.134 0.000 1.101 12 F CB 0.473 39.549 39.000 0.127 0.000 1.367 12 F HN 0.535 nan 8.300 nan 0.000 0.523 13 E N -0.958 119.338 120.200 0.159 0.000 3.365 13 E HA -0.255 4.095 4.350 -0.000 0.000 0.286 13 E C 0.027 176.692 176.600 0.109 0.000 1.466 13 E CA 1.226 57.677 56.400 0.085 0.000 1.995 13 E CB -1.077 28.610 29.700 -0.022 0.000 1.981 13 E HN 0.180 nan 8.360 nan 0.000 0.495 14 T N 1.031 115.568 114.554 -0.028 0.000 2.831 14 T HA 0.220 4.570 4.350 -0.000 0.000 0.291 14 T C 0.909 175.538 174.700 -0.118 0.000 0.981 14 T CA 1.275 63.244 62.100 -0.218 0.000 1.174 14 T CB -0.593 67.994 68.868 -0.468 0.000 0.929 14 T HN 0.440 nan 8.240 nan 0.000 0.532 15 F N 0.180 120.205 119.950 0.125 0.000 2.544 15 F HA -0.312 4.215 4.527 -0.000 0.000 0.389 15 F C 1.994 177.881 175.800 0.146 0.000 0.588 15 F CA 0.422 58.474 58.000 0.086 0.000 1.461 15 F CB -2.066 36.908 39.000 -0.042 0.000 1.995 15 F HN 0.659 nan 8.300 nan 0.000 0.282 16 S N -0.894 115.028 115.700 0.371 0.000 2.561 16 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 16 S C 0.870 175.595 174.600 0.209 0.000 0.977 16 S CA 0.895 59.267 58.200 0.287 0.000 0.926 16 S CB -0.381 62.992 63.200 0.289 0.000 0.769 16 S HN 0.521 nan 8.310 nan 0.000 0.533 17 Y N 1.411 121.838 120.300 0.212 0.000 2.466 17 Y HA 0.488 5.038 4.550 0.000 0.000 0.272 17 Y C 0.820 176.828 175.900 0.179 0.000 1.169 17 Y CA -0.574 57.652 58.100 0.211 0.000 1.285 17 Y CB -0.046 38.518 38.460 0.174 0.000 1.078 17 Y HN 0.223 nan 8.280 nan 0.000 0.523 18 L N 0.442 121.825 121.223 0.267 0.000 2.400 18 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 18 L C -2.032 174.907 176.870 0.115 0.000 1.061 18 L CA -2.276 52.658 54.840 0.157 0.000 0.799 18 L CB 0.394 42.504 42.059 0.085 0.000 1.240 18 L HN -0.152 nan 8.230 nan 0.000 0.461 19 P HA 0.096 nan 4.420 nan 0.000 0.268 19 P C -2.466 174.859 177.300 0.042 0.000 1.208 19 P CA -0.731 62.406 63.100 0.062 0.000 0.777 19 P CB -0.323 31.398 31.700 0.035 0.000 0.875 20 P HA -0.009 nan 4.420 nan 0.000 0.263 20 P C -0.359 176.934 177.300 -0.012 0.000 1.175 20 P CA 0.505 63.623 63.100 0.031 0.000 0.761 20 P CB 0.187 31.918 31.700 0.051 0.000 0.794 21 L N 2.639 123.838 121.223 -0.040 0.000 2.455 21 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 21 L C 1.496 178.336 176.870 -0.049 0.000 1.174 21 L CA -0.246 54.540 54.840 -0.089 0.000 0.869 21 L CB -0.041 41.926 42.059 -0.153 0.000 1.130 21 L HN 0.471 nan 8.230 nan 0.000 0.474 22 T N -1.886 112.634 114.554 -0.057 0.000 2.766 22 T HA 0.032 4.382 4.350 -0.000 0.000 0.295 22 T C 0.840 175.524 174.700 -0.027 0.000 1.024 22 T CA -0.750 61.330 62.100 -0.034 0.000 1.018 22 T CB 0.971 69.817 68.868 -0.036 0.000 1.002 22 T HN 0.507 nan 8.240 nan 0.000 0.532 23 D N -0.073 120.319 120.400 -0.013 0.000 2.144 23 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 23 D C 1.867 178.165 176.300 -0.004 0.000 0.984 23 D CA 1.392 55.392 54.000 -0.001 0.000 0.834 23 D CB -0.270 40.530 40.800 -0.001 0.000 0.955 23 D HN 0.873 nan 8.370 nan 0.000 0.465 24 E N 0.374 120.564 120.200 -0.017 0.000 2.110 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 24 E C 1.924 178.501 176.600 -0.039 0.000 0.988 24 E CA 0.895 57.282 56.400 -0.021 0.000 0.804 24 E CB 0.145 29.830 29.700 -0.025 0.000 0.745 24 E HN 0.319 nan 8.360 nan 0.000 0.458 25 Q N -0.064 119.695 119.800 -0.067 0.000 2.123 25 Q HA -0.087 4.253 4.340 -0.000 0.000 0.199 25 Q C 2.284 178.207 176.000 -0.128 0.000 0.966 25 Q CA 1.072 56.798 55.803 -0.128 0.000 0.845 25 Q CB 0.061 28.692 28.738 -0.178 0.000 0.907 25 Q HN 0.377 nan 8.270 nan 0.000 0.439 26 I N 0.670 121.207 120.570 -0.055 0.000 2.179 26 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 26 I C 2.439 178.618 176.117 0.103 0.000 1.088 26 I CA 1.019 62.355 61.300 0.059 0.000 1.357 26 I CB -0.425 37.656 38.000 0.135 0.000 1.051 26 I HN 0.158 nan 8.210 nan 0.000 0.409 27 A N 0.792 123.647 122.820 0.059 0.000 1.917 27 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 27 A C 2.529 180.152 177.584 0.064 0.000 1.182 27 A CA 2.113 54.186 52.037 0.061 0.000 0.633 27 A CB -0.923 18.097 19.000 0.034 0.000 0.819 27 A HN 0.463 nan 8.150 nan 0.000 0.448 28 A N -1.368 121.468 122.820 0.027 0.000 1.933 28 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 28 A C 2.110 179.740 177.584 0.077 0.000 1.175 28 A CA 1.672 53.723 52.037 0.024 0.000 0.628 28 A CB -0.415 18.562 19.000 -0.038 0.000 0.814 28 A HN 0.504 nan 8.150 nan 0.000 0.444 29 Q N -0.290 119.559 119.800 0.082 0.000 2.119 29 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 29 Q C 2.326 178.525 176.000 0.332 0.000 0.972 29 Q CA 1.527 57.459 55.803 0.215 0.000 0.847 29 Q CB -0.812 28.050 28.738 0.207 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.881 121.950 119.914 0.259 0.000 2.343 30 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 30 V C 1.723 177.916 176.094 0.166 0.000 1.051 30 V CA 1.887 64.311 62.300 0.207 0.000 1.036 30 V CB -0.549 31.362 31.823 0.147 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -0.941 119.545 120.400 0.143 0.000 2.149 31 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 31 D C 1.935 178.317 176.300 0.137 0.000 0.990 31 D CA 1.447 55.513 54.000 0.110 0.000 0.839 31 D CB -0.270 40.583 40.800 0.089 0.000 0.948 31 D HN 0.550 nan 8.370 nan 0.000 0.460 32 Y N 1.316 121.652 120.300 0.060 0.000 2.181 32 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 32 Y C 2.232 178.153 175.900 0.035 0.000 1.146 32 Y CA 0.994 59.129 58.100 0.058 0.000 1.164 32 Y CB -0.440 38.106 38.460 0.144 0.000 0.982 32 Y HN -0.084 nan 8.280 nan 0.000 0.515 33 I N -1.281 119.394 120.570 0.175 0.000 2.127 33 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 33 I C 2.230 178.304 176.117 -0.071 0.000 1.075 33 I CA 1.559 62.955 61.300 0.161 0.000 1.334 33 I CB -0.647 37.502 38.000 0.247 0.000 1.040 33 I HN 0.038 nan 8.210 nan 0.000 0.405 34 V N 0.867 120.761 119.914 -0.033 0.000 2.358 34 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 34 V C 2.691 178.691 176.094 -0.158 0.000 1.047 34 V CA 1.815 64.077 62.300 -0.063 0.000 1.035 34 V CB -1.013 30.807 31.823 -0.006 0.000 0.658 34 V HN 0.498 nan 8.190 nan 0.000 0.452 35 A N 0.223 122.935 122.820 -0.180 0.000 1.978 35 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 35 A C 1.960 179.315 177.584 -0.382 0.000 1.170 35 A CA 2.016 53.922 52.037 -0.217 0.000 0.636 35 A CB -0.529 18.379 19.000 -0.154 0.000 0.810 35 A HN 0.619 nan 8.150 nan 0.000 0.448 36 N N -1.186 117.105 118.700 -0.681 0.000 2.336 36 N HA 0.120 4.860 4.740 -0.000 0.000 0.189 36 N C 1.021 176.000 175.510 -0.885 0.000 1.113 36 N CA 0.882 53.306 53.050 -1.044 0.000 0.858 36 N CB 0.402 37.571 38.487 -2.196 0.000 0.970 36 N HN 0.613 nan 8.380 nan 0.000 0.471 37 G N 0.760 109.258 108.800 -0.503 0.000 2.176 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 37 G C -0.221 174.639 174.900 -0.066 0.000 1.024 37 G CA -0.176 44.788 45.100 -0.225 0.000 0.755 37 G HN 0.200 nan 8.290 nan 0.000 0.507 38 W N -0.587 120.709 121.300 -0.006 0.000 2.183 38 W HA 0.668 5.328 4.660 -0.000 0.000 0.348 38 W C 0.782 177.326 176.519 0.041 0.000 1.257 38 W CA -1.592 55.765 57.345 0.020 0.000 1.324 38 W CB 0.225 29.676 29.460 -0.015 0.000 1.144 38 W HN 0.062 nan 8.180 nan 0.000 0.622 39 I N 4.087 124.854 120.570 0.329 0.000 2.291 39 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 39 I C -1.957 174.221 176.117 0.102 0.000 1.050 39 I CA -1.871 59.548 61.300 0.198 0.000 1.245 39 I CB 0.511 38.654 38.000 0.237 0.000 1.405 39 I HN -0.189 nan 8.210 nan 0.000 0.478 40 P HA 0.169 nan 4.420 nan 0.000 0.275 40 P C -0.777 176.511 177.300 -0.020 0.000 1.228 40 P CA -0.415 62.685 63.100 -0.000 0.000 0.786 40 P CB 1.043 32.762 31.700 0.032 0.000 0.927 41 C N 3.304 122.573 119.300 -0.051 0.000 3.090 41 C HA 0.563 5.023 4.460 -0.000 0.000 0.347 41 C C -1.380 173.629 174.990 0.032 0.000 1.147 41 C CA -0.518 58.520 59.018 0.034 0.000 1.305 41 C CB 0.220 28.046 27.740 0.143 0.000 1.692 41 C HN 0.455 nan 8.230 nan 0.000 0.506 42 L N 3.938 125.254 121.223 0.155 0.000 2.331 42 L HA 0.703 5.043 4.340 -0.000 0.000 0.275 42 L C -0.123 176.925 176.870 0.297 0.000 1.022 42 L CA -0.134 54.806 54.840 0.168 0.000 0.812 42 L CB 1.613 43.761 42.059 0.148 0.000 1.257 42 L HN 0.665 nan 8.230 nan 0.000 0.435 43 E N 2.249 122.622 120.200 0.288 0.000 2.367 43 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 43 E C -1.579 175.358 176.600 0.561 0.000 0.903 43 E CA -0.650 55.982 56.400 0.387 0.000 0.764 43 E CB 2.946 32.819 29.700 0.287 0.000 1.252 43 E HN 0.385 nan 8.360 nan 0.000 0.446 44 F N -0.619 119.493 119.950 0.270 0.000 2.662 44 F HA 0.918 5.445 4.527 -0.000 0.000 0.312 44 F C -1.467 174.124 175.800 -0.348 0.000 1.113 44 F CA -1.037 56.956 58.000 -0.010 0.000 0.951 44 F CB 1.490 40.386 39.000 -0.174 0.000 1.344 44 F HN 0.514 nan 8.300 nan 0.000 0.462 45 A N 1.220 123.668 122.820 -0.619 0.000 2.566 45 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 45 A C -1.105 176.250 177.584 -0.381 0.000 1.059 45 A CA -0.778 50.789 52.037 -0.783 0.000 0.691 45 A CB 1.304 19.344 19.000 -1.600 0.000 1.282 45 A HN 1.021 nan 8.150 nan 0.000 0.401 46 E N 1.461 121.532 120.200 -0.215 0.000 2.408 46 E HA 0.481 4.831 4.350 -0.000 0.000 0.259 46 E C 1.120 177.701 176.600 -0.032 0.000 1.110 46 E CA -0.087 56.280 56.400 -0.055 0.000 0.929 46 E CB 0.928 30.625 29.700 -0.006 0.000 0.971 46 E HN 0.904 nan 8.360 nan 0.000 0.438 47 A N 2.648 125.529 122.820 0.101 0.000 1.917 47 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 47 A C 1.600 179.228 177.584 0.073 0.000 1.182 47 A CA 2.053 54.213 52.037 0.206 0.000 0.633 47 A CB -0.735 18.415 19.000 0.250 0.000 0.819 47 A HN 0.759 nan 8.150 nan 0.000 0.448 48 D N -0.487 119.941 120.400 0.047 0.000 2.263 48 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 48 D C 1.106 177.407 176.300 0.001 0.000 0.971 48 D CA 0.908 54.932 54.000 0.039 0.000 0.867 48 D CB 0.023 40.846 40.800 0.038 0.000 0.929 48 D HN 0.351 nan 8.370 nan 0.000 0.492 49 K N -0.214 120.140 120.400 -0.076 0.000 2.455 49 K HA 0.354 4.674 4.320 -0.000 0.000 0.206 49 K C 1.014 177.496 176.600 -0.196 0.000 1.027 49 K CA -0.114 56.108 56.287 -0.110 0.000 1.113 49 K CB 1.384 33.797 32.500 -0.146 0.000 0.850 49 K HN -0.037 nan 8.250 nan 0.000 0.503 50 A N 0.073 122.740 122.820 -0.256 0.000 1.943 50 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 50 A C 0.381 177.812 177.584 -0.254 0.000 1.181 50 A CA 0.716 52.500 52.037 -0.421 0.000 0.653 50 A CB -0.011 18.411 19.000 -0.964 0.000 0.833 50 A HN 0.187 nan 8.150 nan 0.000 0.451 51 Y N -1.661 118.618 120.300 -0.035 0.000 2.420 51 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 51 Y C 0.507 176.382 175.900 -0.043 0.000 1.094 51 Y CA -1.072 56.970 58.100 -0.096 0.000 1.126 51 Y CB 1.327 39.704 38.460 -0.139 0.000 1.217 51 Y HN -0.103 nan 8.280 nan 0.000 0.462 52 V N 3.587 123.555 119.914 0.090 0.000 2.681 52 V HA 0.010 4.130 4.120 -0.000 0.000 0.306 52 V C 0.126 176.262 176.094 0.069 0.000 1.077 52 V CA 0.996 63.308 62.300 0.019 0.000 1.224 52 V CB -0.110 31.622 31.823 -0.152 0.000 0.879 52 V HN 0.927 nan 8.190 nan 0.000 0.494 53 S N 4.524 120.290 115.700 0.111 0.000 2.794 53 S HA 0.567 5.037 4.470 -0.000 0.000 0.299 53 S C -0.116 174.589 174.600 0.174 0.000 1.179 53 S CA -0.829 57.445 58.200 0.124 0.000 0.838 53 S CB 1.899 65.158 63.200 0.098 0.000 1.206 53 S HN 0.579 nan 8.310 nan 0.000 0.523 54 N N 0.507 119.289 118.700 0.138 0.000 2.170 54 N HA 0.093 4.833 4.740 -0.000 0.000 0.222 54 N C 1.208 176.750 175.510 0.052 0.000 1.218 54 N CA 0.266 53.396 53.050 0.133 0.000 0.889 54 N CB 0.303 38.851 38.487 0.102 0.000 1.083 54 N HN 0.807 nan 8.380 nan 0.000 0.520 55 E N 0.712 120.940 120.200 0.047 0.000 2.160 55 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 55 E C 0.900 177.442 176.600 -0.096 0.000 0.991 55 E CA 1.089 57.482 56.400 -0.012 0.000 0.810 55 E CB -0.301 29.406 29.700 0.011 0.000 0.742 55 E HN -0.040 nan 8.360 nan 0.000 0.466 56 S N 1.186 116.825 115.700 -0.102 0.000 2.447 56 S HA 0.074 4.544 4.470 -0.000 0.000 0.233 56 S C 1.994 176.076 174.600 -0.864 0.000 1.006 56 S CA 0.759 58.772 58.200 -0.312 0.000 0.957 56 S CB -0.180 62.934 63.200 -0.143 0.000 0.773 56 S HN 0.543 nan 8.310 nan 0.000 0.507 57 A N 1.273 123.593 122.820 -0.834 0.000 2.178 57 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 57 A C 1.870 179.101 177.584 -0.589 0.000 1.157 57 A CA 0.614 52.005 52.037 -1.075 0.000 0.689 57 A CB -0.682 18.091 19.000 -0.378 0.000 0.787 57 A HN 0.544 nan 8.150 nan 0.000 0.465 58 I N -0.782 119.562 120.570 -0.377 0.000 2.423 58 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 58 I C 2.105 178.115 176.117 -0.178 0.000 1.151 58 I CA 1.162 62.340 61.300 -0.203 0.000 1.421 58 I CB -0.046 37.876 38.000 -0.130 0.000 1.079 58 I HN 0.317 nan 8.210 nan 0.000 0.431 59 R N -0.440 119.892 120.500 -0.279 0.000 2.310 59 R HA 0.150 4.490 4.340 -0.000 0.000 0.202 59 R C 0.064 176.435 176.300 0.119 0.000 0.933 59 R CA 0.003 56.045 56.100 -0.095 0.000 1.054 59 R CB 0.040 30.294 30.300 -0.076 0.000 0.985 59 R HN 0.242 nan 8.270 nan 0.000 0.489 60 F N -0.531 119.358 119.950 -0.100 0.000 2.432 60 F HA 0.360 4.887 4.527 0.000 0.000 0.329 60 F C 1.608 177.366 175.800 -0.071 0.000 1.076 60 F CA -1.363 56.572 58.000 -0.108 0.000 1.018 60 F CB 1.147 40.058 39.000 -0.147 0.000 1.201 60 F HN -0.020 nan 8.300 nan 0.000 0.489 61 G N 0.082 108.956 108.800 0.123 0.000 2.679 61 G HA2 0.016 3.976 3.960 -0.000 0.000 0.202 61 G HA3 0.016 3.976 3.960 -0.000 0.000 0.202 61 G C -0.063 174.868 174.900 0.051 0.000 1.566 61 G CA -0.470 44.661 45.100 0.052 0.000 1.074 61 G HN 0.515 nan 8.290 nan 0.000 0.564 62 S N 0.503 116.207 115.700 0.006 0.000 3.324 62 S HA 0.245 4.715 4.470 -0.000 0.000 0.229 62 S C 0.718 175.300 174.600 -0.030 0.000 1.417 62 S CA -0.085 58.117 58.200 0.004 0.000 1.211 62 S CB -0.153 63.045 63.200 -0.003 0.000 1.157 62 S HN 0.814 nan 8.310 nan 0.000 0.491 63 V N -1.190 118.686 119.914 -0.062 0.000 2.991 63 V HA 0.295 4.415 4.120 -0.000 0.000 0.355 63 V C 1.207 177.200 176.094 -0.168 0.000 1.384 63 V CA -0.047 62.154 62.300 -0.166 0.000 1.171 63 V CB -0.238 31.402 31.823 -0.305 0.000 1.190 63 V HN 0.502 nan 8.190 nan 0.000 0.540 64 S N -1.181 114.529 115.700 0.017 0.000 2.562 64 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 64 S C 0.881 175.487 174.600 0.010 0.000 0.975 64 S CA 0.232 58.510 58.200 0.130 0.000 0.918 64 S CB -0.903 62.420 63.200 0.205 0.000 0.772 64 S HN 0.613 nan 8.310 nan 0.000 0.531 65 C N 2.528 121.812 119.300 -0.028 0.000 2.409 65 C HA 0.162 4.622 4.460 -0.000 0.000 0.398 65 C C 1.453 176.396 174.990 -0.078 0.000 1.507 65 C CA 0.003 58.994 59.018 -0.045 0.000 1.460 65 C CB -2.072 25.653 27.740 -0.026 0.000 2.472 65 C HN 0.825 nan 8.230 nan 0.000 0.614 66 L N 2.161 123.294 121.223 -0.151 0.000 4.179 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.418 66 L C -0.004 176.710 176.870 -0.260 0.000 1.168 66 L CA 0.472 55.216 54.840 -0.159 0.000 0.972 66 L CB -1.702 40.359 42.059 0.004 0.000 2.005 66 L HN 0.825 nan 8.230 nan 0.000 0.935 67 Y N 0.269 120.273 120.300 -0.493 0.000 2.328 67 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 67 Y C -0.185 175.330 175.900 -0.642 0.000 1.008 67 Y CA -0.521 57.383 58.100 -0.327 0.000 1.129 67 Y CB 0.712 39.175 38.460 0.006 0.000 1.185 67 Y HN 0.012 nan 8.280 nan 0.000 0.476 68 Y N 3.364 123.327 120.300 -0.561 0.000 2.504 68 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 68 Y C -0.425 175.164 175.900 -0.518 0.000 1.023 68 Y CA -1.505 56.395 58.100 -0.334 0.000 1.020 68 Y CB 1.270 39.636 38.460 -0.157 0.000 1.282 68 Y HN 0.529 nan 8.280 nan 0.000 0.454 69 D N 2.024 122.404 120.400 -0.033 0.000 2.344 69 D HA 0.112 4.752 4.640 -0.000 0.000 0.244 69 D C -0.023 176.307 176.300 0.051 0.000 1.134 69 D CA 0.322 54.335 54.000 0.021 0.000 0.930 69 D CB 0.661 41.541 40.800 0.133 0.000 1.175 69 D HN 0.699 nan 8.370 nan 0.000 0.437 70 N N 0.309 119.058 118.700 0.083 0.000 2.878 70 N HA -0.189 4.551 4.740 -0.000 0.000 0.247 70 N C 0.916 176.514 175.510 0.146 0.000 1.021 70 N CA 0.580 53.718 53.050 0.147 0.000 0.873 70 N CB -0.870 37.699 38.487 0.136 0.000 1.128 70 N HN 0.474 nan 8.380 nan 0.000 0.571 71 R N -0.609 119.884 120.500 -0.011 0.000 2.062 71 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 71 R C 0.148 176.364 176.300 -0.141 0.000 1.128 71 R CA 0.861 56.865 56.100 -0.161 0.000 0.960 71 R CB -0.084 30.040 30.300 -0.293 0.000 0.855 71 R HN 0.175 nan 8.270 nan 0.000 0.432 72 Y N -0.128 120.197 120.300 0.042 0.000 2.526 72 Y HA -0.090 4.460 4.550 -0.000 0.000 0.330 72 Y C 0.399 176.464 175.900 0.274 0.000 1.156 72 Y CA -0.230 57.919 58.100 0.082 0.000 1.419 72 Y CB 0.209 38.703 38.460 0.055 0.000 1.250 72 Y HN 0.007 nan 8.280 nan 0.000 0.540 73 W N 0.308 121.664 121.300 0.093 0.000 2.941 73 W HA 0.464 5.124 4.660 0.000 0.000 0.352 73 W C -0.381 176.047 176.519 -0.152 0.000 1.368 73 W CA -1.393 55.916 57.345 -0.061 0.000 1.232 73 W CB 0.291 29.704 29.460 -0.078 0.000 1.586 73 W HN 0.130 nan 8.180 nan 0.000 0.649 74 T N 2.432 116.868 114.554 -0.196 0.000 2.806 74 T HA 0.291 4.641 4.350 -0.000 0.000 0.290 74 T C 0.109 174.620 174.700 -0.314 0.000 0.966 74 T CA -0.516 61.314 62.100 -0.448 0.000 1.060 74 T CB 0.426 68.696 68.868 -0.996 0.000 0.927 74 T HN 0.202 nan 8.240 nan 0.000 0.485 75 M N 4.351 123.921 119.600 -0.051 0.000 2.219 75 M HA 0.153 4.633 4.480 -0.000 0.000 0.353 75 M C -0.347 176.165 176.300 0.353 0.000 1.304 75 M CA -0.349 55.039 55.300 0.147 0.000 1.115 75 M CB 0.462 33.124 32.600 0.104 0.000 1.664 75 M HN 0.691 nan 8.290 nan 0.000 0.459 76 W N 8.694 130.187 121.300 0.323 0.000 2.387 76 W HA 0.183 4.843 4.660 -0.000 0.000 0.310 76 W C -0.062 176.566 176.519 0.182 0.000 1.181 76 W CA -0.244 57.305 57.345 0.339 0.000 1.333 76 W CB 0.472 30.088 29.460 0.260 0.000 1.286 76 W HN 0.896 nan 8.180 nan 0.000 0.455 77 K N 1.910 122.080 120.400 -0.384 0.000 1.699 77 K HA -0.308 4.012 4.320 -0.000 0.000 0.127 77 K C -0.276 176.278 176.600 -0.077 0.000 1.157 77 K CA 1.522 57.616 56.287 -0.323 0.000 0.341 77 K CB -1.343 30.887 32.500 -0.449 0.000 0.645 77 K HN 0.536 nan 8.250 nan 0.000 0.848 78 L N 1.066 122.267 121.223 -0.037 0.000 2.309 78 L HA 0.478 4.818 4.340 -0.000 0.000 0.261 78 L C -2.420 174.415 176.870 -0.058 0.000 1.021 78 L CA -2.333 52.508 54.840 0.002 0.000 0.823 78 L CB 1.834 43.925 42.059 0.054 0.000 1.366 78 L HN 0.322 nan 8.230 nan 0.000 0.423 79 P HA 0.088 nan 4.420 nan 0.000 0.266 79 P C -0.670 176.278 177.300 -0.586 0.000 1.195 79 P CA 0.255 63.115 63.100 -0.401 0.000 0.768 79 P CB 0.318 31.592 31.700 -0.709 0.000 0.838 80 M N 2.923 122.345 119.600 -0.296 0.000 3.422 80 M HA 0.210 4.690 4.480 -0.000 0.000 0.248 80 M C -0.471 175.779 176.300 -0.084 0.000 1.433 80 M CA -0.204 55.019 55.300 -0.128 0.000 1.592 80 M CB -0.839 31.759 32.600 -0.004 0.000 1.078 80 M HN 0.172 nan 8.290 nan 0.000 0.578 81 F N 1.044 121.051 119.950 0.096 0.000 2.608 81 F HA 0.275 4.802 4.527 0.000 0.000 0.380 81 F C 1.598 177.437 175.800 0.065 0.000 1.083 81 F CA 1.020 59.069 58.000 0.082 0.000 1.266 81 F CB -0.064 38.972 39.000 0.060 0.000 1.076 81 F HN 0.786 nan 8.300 nan 0.000 0.574 82 G N 1.046 109.993 108.800 0.244 0.000 2.179 82 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 82 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 82 G C 0.324 175.286 174.900 0.102 0.000 0.977 82 G CA -0.223 44.965 45.100 0.147 0.000 0.641 82 G HN 0.964 nan 8.290 nan 0.000 0.533 83 C N 1.239 120.598 119.300 0.098 0.000 2.648 83 C HA 0.645 5.105 4.460 -0.000 0.000 0.415 83 C C 1.616 176.639 174.990 0.054 0.000 1.366 83 C CA 0.369 59.428 59.018 0.069 0.000 1.756 83 C CB -0.439 27.338 27.740 0.062 0.000 2.549 83 C HN 0.499 nan 8.230 nan 0.000 0.597 84 R N 2.229 122.754 120.500 0.042 0.000 2.600 84 R HA 0.229 4.569 4.340 -0.000 0.000 0.392 84 R C -0.857 175.457 176.300 0.024 0.000 1.032 84 R CA -0.148 55.968 56.100 0.026 0.000 1.139 84 R CB 0.198 30.510 30.300 0.019 0.000 1.400 84 R HN 0.715 nan 8.270 nan 0.000 0.566 85 D N 0.333 120.753 120.400 0.032 0.000 2.469 85 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 85 D C -1.975 174.348 176.300 0.038 0.000 1.173 85 D CA -2.481 51.538 54.000 0.032 0.000 0.882 85 D CB 2.002 42.822 40.800 0.033 0.000 1.129 85 D HN -0.213 nan 8.370 nan 0.000 0.549 86 P HA -0.137 nan 4.420 nan 0.000 0.216 86 P C 1.680 179.006 177.300 0.044 0.000 1.150 86 P CA 0.972 64.100 63.100 0.046 0.000 0.837 86 P CB 0.163 31.890 31.700 0.045 0.000 0.786 87 M N -1.003 118.619 119.600 0.036 0.000 2.213 87 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 87 M C 2.191 178.513 176.300 0.037 0.000 1.062 87 M CA 1.563 56.883 55.300 0.033 0.000 1.105 87 M CB -1.675 30.941 32.600 0.027 0.000 1.385 87 M HN 0.097 nan 8.290 nan 0.000 0.417 88 Q N -0.185 119.640 119.800 0.042 0.000 2.084 88 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 88 Q C 2.087 178.120 176.000 0.057 0.000 0.978 88 Q CA 1.533 57.365 55.803 0.050 0.000 0.844 88 Q CB 0.120 28.889 28.738 0.052 0.000 0.898 88 Q HN 0.346 nan 8.270 nan 0.000 0.426 89 V N 0.915 120.861 119.914 0.053 0.000 2.295 89 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 89 V C 2.256 178.372 176.094 0.037 0.000 1.049 89 V CA 1.541 63.872 62.300 0.052 0.000 1.024 89 V CB -0.572 31.283 31.823 0.053 0.000 0.648 89 V HN 0.380 nan 8.190 nan 0.000 0.447 90 L N -0.568 120.677 121.223 0.035 0.000 2.079 90 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 90 L C 2.811 179.686 176.870 0.009 0.000 1.081 90 L CA 1.665 56.518 54.840 0.022 0.000 0.752 90 L CB -0.620 41.455 42.059 0.026 0.000 0.896 90 L HN 0.241 nan 8.230 nan 0.000 0.433 91 R N -0.394 120.120 120.500 0.022 0.000 2.092 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 91 R C 2.210 178.527 176.300 0.029 0.000 1.119 91 R CA 0.894 57.008 56.100 0.024 0.000 0.970 91 R CB -0.142 30.181 30.300 0.039 0.000 0.864 91 R HN 0.318 nan 8.270 nan 0.000 0.440 92 E N 0.783 121.015 120.200 0.053 0.000 2.106 92 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 92 E C 2.020 178.556 176.600 -0.107 0.000 0.984 92 E CA 0.870 57.317 56.400 0.079 0.000 0.806 92 E CB -0.120 29.691 29.700 0.185 0.000 0.750 92 E HN 0.358 nan 8.360 nan 0.000 0.458 93 I N 0.426 120.936 120.570 -0.099 0.000 2.163 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 93 I C 2.386 178.384 176.117 -0.198 0.000 1.085 93 I CA 0.835 62.037 61.300 -0.164 0.000 1.347 93 I CB -0.360 37.587 38.000 -0.089 0.000 1.044 93 I HN -0.061 nan 8.210 nan 0.000 0.408 94 V N 1.032 120.872 119.914 -0.124 0.000 2.287 94 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 94 V C 2.720 178.718 176.094 -0.161 0.000 1.053 94 V CA 2.154 64.384 62.300 -0.115 0.000 1.027 94 V CB -1.121 30.667 31.823 -0.058 0.000 0.646 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 A N -1.160 121.579 122.820 -0.136 0.000 1.902 95 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 95 A C 2.427 179.737 177.584 -0.456 0.000 1.181 95 A CA 2.164 54.136 52.037 -0.109 0.000 0.623 95 A CB -1.159 17.933 19.000 0.153 0.000 0.818 95 A HN 0.633 nan 8.150 nan 0.000 0.443 96 C N -0.145 118.582 119.300 -0.955 0.000 2.462 96 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 96 C C 3.217 177.752 174.990 -0.758 0.000 1.253 96 C CA 2.276 60.298 59.018 -1.659 0.000 1.713 96 C CB -1.415 25.333 27.740 -1.653 0.000 2.049 96 C HN 0.741 nan 8.230 nan 0.000 0.477 97 T N -1.129 113.146 114.554 -0.465 0.000 2.833 97 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 97 T C 1.911 176.479 174.700 -0.220 0.000 1.054 97 T CA 1.769 63.706 62.100 -0.272 0.000 1.135 97 T CB -0.517 68.230 68.868 -0.201 0.000 0.869 97 T HN 0.712 nan 8.240 nan 0.000 0.466 98 K N 1.356 121.620 120.400 -0.227 0.000 2.057 98 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 98 K C 2.627 179.103 176.600 -0.206 0.000 1.050 98 K CA 1.105 57.290 56.287 -0.171 0.000 0.935 98 K CB -0.520 31.904 32.500 -0.126 0.000 0.715 98 K HN 0.410 nan 8.250 nan 0.000 0.439 99 A N 0.130 122.789 122.820 -0.269 0.000 1.969 99 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 99 A C 0.577 177.726 177.584 -0.725 0.000 1.169 99 A CA 0.886 52.680 52.037 -0.406 0.000 0.635 99 A CB -0.072 18.785 19.000 -0.238 0.000 0.810 99 A HN 0.285 nan 8.150 nan 0.000 0.445 100 F N -0.476 119.315 119.950 -0.264 0.000 2.523 100 F HA 0.302 4.829 4.527 0.000 0.000 0.322 100 F C -1.714 173.966 175.800 -0.200 0.000 1.361 100 F CA -1.727 56.133 58.000 -0.233 0.000 1.151 100 F CB 1.543 40.322 39.000 -0.368 0.000 1.391 100 F HN 0.079 nan 8.300 nan 0.000 0.566 101 P HA -0.106 nan 4.420 nan 0.000 0.223 101 P C 0.355 177.614 177.300 -0.068 0.000 1.151 101 P CA 1.331 64.383 63.100 -0.079 0.000 0.787 101 P CB 0.442 32.093 31.700 -0.083 0.000 0.788 102 D N -0.716 119.667 120.400 -0.028 0.000 2.363 102 D HA 0.221 4.861 4.640 -0.000 0.000 0.214 102 D C 0.856 177.116 176.300 -0.067 0.000 1.093 102 D CA 0.014 53.987 54.000 -0.046 0.000 0.837 102 D CB 0.518 41.314 40.800 -0.006 0.000 0.948 102 D HN 0.128 nan 8.370 nan 0.000 0.507 103 A N 0.160 122.956 122.820 -0.040 0.000 2.279 103 A HA 0.463 4.783 4.320 -0.000 0.000 0.303 103 A C -0.703 176.768 177.584 -0.189 0.000 1.108 103 A CA -0.454 51.553 52.037 -0.050 0.000 0.830 103 A CB 0.514 19.548 19.000 0.057 0.000 1.106 103 A HN -0.019 nan 8.150 nan 0.000 0.493 104 Y N 0.163 120.323 120.300 -0.233 0.000 2.359 104 Y HA 0.411 4.961 4.550 -0.000 0.000 0.330 104 Y C 0.260 176.075 175.900 -0.141 0.000 1.143 104 Y CA 0.488 58.426 58.100 -0.270 0.000 1.318 104 Y CB 1.098 39.307 38.460 -0.419 0.000 1.234 104 Y HN 0.310 nan 8.280 nan 0.000 0.522 105 V N 4.848 124.839 119.914 0.128 0.000 2.638 105 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 105 V C -0.680 175.522 176.094 0.180 0.000 1.052 105 V CA -1.178 61.234 62.300 0.186 0.000 0.885 105 V CB 1.897 33.719 31.823 -0.001 0.000 0.999 105 V HN 0.776 nan 8.190 nan 0.000 0.424 106 R N 3.795 124.427 120.500 0.221 0.000 2.686 106 R HA 0.839 5.179 4.340 -0.000 0.000 0.286 106 R C -1.575 174.640 176.300 -0.141 0.000 0.969 106 R CA -0.870 55.215 56.100 -0.026 0.000 0.898 106 R CB 2.245 32.475 30.300 -0.117 0.000 1.183 106 R HN 0.541 nan 8.270 nan 0.000 0.456 107 L N 3.611 124.613 121.223 -0.368 0.000 2.292 107 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 107 L C -0.521 176.087 176.870 -0.436 0.000 1.065 107 L CA -0.341 54.256 54.840 -0.405 0.000 0.806 107 L CB 1.659 43.386 42.059 -0.553 0.000 1.175 107 L HN 0.671 nan 8.230 nan 0.000 0.431 108 V N 2.240 121.959 119.914 -0.325 0.000 3.141 108 V HA 1.069 5.189 4.120 -0.000 0.000 0.312 108 V C -0.702 175.142 176.094 -0.416 0.000 1.157 108 V CA -0.206 61.858 62.300 -0.394 0.000 1.041 108 V CB 1.480 33.014 31.823 -0.481 0.000 1.071 108 V HN 1.182 nan 8.190 nan 0.000 0.441 109 A N 1.256 123.770 122.820 -0.509 0.000 2.486 109 A HA 0.908 5.228 4.320 -0.000 0.000 0.300 109 A C -1.484 175.755 177.584 -0.576 0.000 1.048 109 A CA -0.434 51.358 52.037 -0.409 0.000 0.696 109 A CB 1.424 20.394 19.000 -0.051 0.000 1.278 109 A HN 0.866 nan 8.150 nan 0.000 0.405 110 F N 1.097 121.022 119.950 -0.041 0.000 2.450 110 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 110 F C 0.358 176.132 175.800 -0.043 0.000 1.093 110 F CA -0.539 57.422 58.000 -0.065 0.000 1.003 110 F CB 1.780 40.784 39.000 0.007 0.000 1.151 110 F HN 0.557 nan 8.300 nan 0.000 0.474 111 D N 2.207 122.650 120.400 0.072 0.000 2.303 111 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 111 D C 0.358 176.751 176.300 0.156 0.000 1.068 111 D CA -0.231 53.831 54.000 0.104 0.000 0.830 111 D CB 0.979 41.733 40.800 -0.077 0.000 1.109 111 D HN 0.674 nan 8.370 nan 0.000 0.496 112 N N 3.331 122.145 118.700 0.190 0.000 2.463 112 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 112 N C 0.830 176.395 175.510 0.092 0.000 1.078 112 N CA 0.503 53.633 53.050 0.134 0.000 0.902 112 N CB 0.257 38.830 38.487 0.142 0.000 0.970 112 N HN 0.389 nan 8.380 nan 0.000 0.451 113 Q N 1.131 120.994 119.800 0.104 0.000 2.089 113 Q HA 0.101 4.441 4.340 -0.000 0.000 0.195 113 Q C 1.391 177.426 176.000 0.058 0.000 0.963 113 Q CA 1.089 56.938 55.803 0.078 0.000 0.834 113 Q CB -0.078 28.715 28.738 0.092 0.000 0.906 113 Q HN 0.471 nan 8.270 nan 0.000 0.452 114 K N 0.822 121.257 120.400 0.059 0.000 2.418 114 K HA -0.021 4.299 4.320 -0.000 0.000 0.195 114 K C 0.212 176.830 176.600 0.029 0.000 1.035 114 K CA -0.049 56.260 56.287 0.035 0.000 1.003 114 K CB 0.146 32.658 32.500 0.021 0.000 0.793 114 K HN 0.172 nan 8.250 nan 0.000 0.494 115 Q N 0.964 120.789 119.800 0.042 0.000 2.448 115 Q HA -0.204 4.136 4.340 -0.000 0.000 0.356 115 Q C -1.614 174.410 176.000 0.040 0.000 1.430 115 Q CA 0.133 55.958 55.803 0.038 0.000 1.011 115 Q CB -0.912 27.836 28.738 0.017 0.000 1.203 115 Q HN 0.116 nan 8.270 nan 0.000 0.351 116 V N 1.360 121.314 119.914 0.066 0.000 3.147 116 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 116 V C -0.955 175.211 176.094 0.121 0.000 1.302 116 V CA -0.585 61.758 62.300 0.071 0.000 1.015 116 V CB 2.180 34.004 31.823 0.002 0.000 1.086 116 V HN 0.519 nan 8.190 nan 0.000 0.437 117 Q N 2.587 122.480 119.800 0.156 0.000 2.300 117 Q HA 0.222 4.562 4.340 -0.000 0.000 0.280 117 Q C 0.178 176.055 176.000 -0.205 0.000 1.033 117 Q CA 0.594 56.373 55.803 -0.039 0.000 0.903 117 Q CB 0.968 29.646 28.738 -0.098 0.000 1.195 117 Q HN 0.751 nan 8.270 nan 0.000 0.386 118 I N 3.740 124.084 120.570 -0.376 0.000 4.181 118 I HA 0.119 4.289 4.170 -0.000 0.000 0.331 118 I C -0.632 175.228 176.117 -0.428 0.000 1.312 118 I CA 0.048 61.039 61.300 -0.516 0.000 1.146 118 I CB 0.676 38.063 38.000 -1.022 0.000 1.074 118 I HN 0.774 nan 8.210 nan 0.000 0.402 119 M N -1.191 118.212 119.600 -0.328 0.000 2.773 119 M HA 0.832 5.312 4.480 -0.000 0.000 0.270 119 M C -0.679 175.523 176.300 -0.163 0.000 1.238 119 M CA -0.488 54.719 55.300 -0.154 0.000 0.832 119 M CB 1.471 34.096 32.600 0.041 0.000 1.672 119 M HN -0.196 nan 8.290 nan 0.000 0.480 120 G N 0.919 109.679 108.800 -0.068 0.000 2.498 120 G HA2 0.632 4.592 3.960 -0.000 0.000 0.301 120 G HA3 0.632 4.592 3.960 -0.000 0.000 0.301 120 G C -2.022 172.902 174.900 0.039 0.000 1.577 120 G CA -0.560 44.459 45.100 -0.136 0.000 0.868 120 G HN 1.780 nan 8.290 nan 0.000 0.599 121 F N -0.150 119.775 119.950 -0.042 0.000 2.719 121 F HA 0.753 5.280 4.527 -0.000 0.000 0.309 121 F C -1.358 174.456 175.800 0.023 0.000 1.138 121 F CA -1.605 56.411 58.000 0.027 0.000 0.943 121 F CB 1.224 40.343 39.000 0.199 0.000 1.304 121 F HN 0.561 nan 8.300 nan 0.000 0.445 122 L N 2.742 124.078 121.223 0.188 0.000 2.455 122 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 122 L C 0.698 177.625 176.870 0.096 0.000 1.174 122 L CA 0.241 55.090 54.840 0.015 0.000 0.869 122 L CB 1.507 43.465 42.059 -0.168 0.000 1.130 122 L HN 0.801 nan 8.230 nan 0.000 0.474 123 V N 1.032 120.937 119.914 -0.015 0.000 3.635 123 V HA 0.339 4.459 4.120 -0.000 0.000 0.266 123 V C 0.238 176.295 176.094 -0.062 0.000 1.316 123 V CA 0.108 62.413 62.300 0.008 0.000 1.060 123 V CB -0.295 31.511 31.823 -0.028 0.000 0.820 123 V HN 0.841 nan 8.190 nan 0.000 0.447 124 Q N 1.661 121.393 119.800 -0.113 0.000 2.309 124 Q HA 0.569 4.909 4.340 -0.000 0.000 0.273 124 Q C -1.079 174.743 176.000 -0.297 0.000 1.040 124 Q CA -0.779 54.916 55.803 -0.181 0.000 0.834 124 Q CB 2.616 31.256 28.738 -0.162 0.000 1.345 124 Q HN 0.702 nan 8.270 nan 0.000 0.414 125 R N 2.458 122.711 120.500 -0.412 0.000 2.740 125 R HA 0.698 5.038 4.340 -0.000 0.000 0.282 125 R C -2.642 173.320 176.300 -0.563 0.000 0.969 125 R CA -1.842 53.825 56.100 -0.720 0.000 0.918 125 R CB 1.428 31.313 30.300 -0.692 0.000 1.175 125 R HN 0.336 nan 8.270 nan 0.000 0.464 126 P HA -0.044 nan 4.420 nan 0.000 0.266 126 P C -0.306 176.889 177.300 -0.174 0.000 1.195 126 P CA -0.099 62.803 63.100 -0.331 0.000 0.768 126 P CB 0.637 32.161 31.700 -0.293 0.000 0.838 127 K N 0.749 121.099 120.400 -0.084 0.000 2.439 127 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 127 K C 1.372 178.003 176.600 0.051 0.000 1.041 127 K CA 1.227 57.515 56.287 0.002 0.000 0.970 127 K CB -0.583 31.918 32.500 0.001 0.000 0.773 127 K HN 0.453 nan 8.250 nan 0.000 0.479 128 S N 0.803 116.521 115.700 0.029 0.000 2.522 128 S HA 0.141 4.611 4.470 -0.000 0.000 0.227 128 S C 1.086 175.757 174.600 0.118 0.000 0.986 128 S CA -0.112 58.124 58.200 0.060 0.000 0.929 128 S CB -0.172 63.052 63.200 0.040 0.000 0.769 128 S HN 0.351 nan 8.310 nan 0.000 0.529 129 A N 2.824 125.737 122.820 0.155 0.000 2.492 129 A HA 0.441 4.761 4.320 -0.000 0.000 0.254 129 A C 1.134 178.961 177.584 0.404 0.000 1.091 129 A CA -0.551 51.664 52.037 0.296 0.000 0.768 129 A CB 0.075 19.247 19.000 0.286 0.000 1.028 129 A HN 0.654 nan 8.150 nan 0.000 0.498 130 R N 1.889 122.574 120.500 0.307 0.000 2.590 130 R HA 0.112 4.452 4.340 -0.000 0.000 0.410 130 R C -1.010 175.359 176.300 0.115 0.000 1.010 130 R CA 0.211 56.392 56.100 0.136 0.000 1.155 130 R CB 0.145 30.475 30.300 0.050 0.000 1.455 130 R HN 0.634 nan 8.270 nan 0.000 0.567 131 D N 0.913 121.497 120.400 0.306 0.000 2.358 131 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 131 D C 0.157 176.639 176.300 0.304 0.000 1.123 131 D CA -0.353 53.793 54.000 0.242 0.000 0.833 131 D CB 0.005 40.964 40.800 0.264 0.000 0.946 131 D HN 0.402 nan 8.370 nan 0.000 0.505 132 W N -0.380 120.967 121.300 0.079 0.000 3.031 132 W HA 0.627 5.287 4.660 0.000 0.000 0.337 132 W C -1.049 175.472 176.519 0.004 0.000 1.187 132 W CA -0.938 56.444 57.345 0.063 0.000 1.166 132 W CB 0.500 30.046 29.460 0.142 0.000 1.437 132 W HN -0.362 nan 8.180 nan 0.000 0.551 133 Q N 2.098 121.859 119.800 -0.064 0.000 2.345 133 Q HA 0.462 4.802 4.340 -0.000 0.000 0.268 133 Q C -2.170 173.724 176.000 -0.177 0.000 1.054 133 Q CA -2.012 53.613 55.803 -0.296 0.000 0.835 133 Q CB 2.249 30.847 28.738 -0.233 0.000 1.339 133 Q HN 0.174 nan 8.270 nan 0.000 0.447 134 P HA 0.059 nan 4.420 nan 0.000 0.272 134 P C 0.052 177.333 177.300 -0.030 0.000 1.223 134 P CA 0.115 63.171 63.100 -0.073 0.000 0.784 134 P CB 0.643 32.267 31.700 -0.128 0.000 0.923 135 A N 3.252 126.095 122.820 0.038 0.000 1.927 135 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 135 A C 1.673 179.251 177.584 -0.010 0.000 1.185 135 A CA 2.313 54.371 52.037 0.034 0.000 0.639 135 A CB -1.460 17.582 19.000 0.069 0.000 0.820 135 A HN 0.748 nan 8.150 nan 0.000 0.451 136 N N -1.114 117.573 118.700 -0.022 0.000 2.461 136 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 136 N C 0.723 176.187 175.510 -0.076 0.000 1.134 136 N CA 0.761 53.791 53.050 -0.032 0.000 0.878 136 N CB -0.051 38.425 38.487 -0.019 0.000 0.972 136 N HN 0.443 nan 8.380 nan 0.000 0.456 137 K N 0.161 120.487 120.400 -0.123 0.000 2.387 137 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 137 K C 1.049 177.493 176.600 -0.260 0.000 1.030 137 K CA -0.225 55.961 56.287 -0.167 0.000 1.099 137 K CB 0.726 33.122 32.500 -0.174 0.000 0.863 137 K HN 0.189 nan 8.250 nan 0.000 0.529 138 R N 1.016 121.315 120.500 -0.335 0.000 2.148 138 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 138 R C 0.918 176.727 176.300 -0.818 0.000 1.103 138 R CA 0.817 56.507 56.100 -0.684 0.000 0.983 138 R CB 0.144 29.946 30.300 -0.831 0.000 0.874 138 R HN 0.064 nan 8.270 nan 0.000 0.451 139 S N -0.597 114.870 115.700 -0.388 0.000 2.568 139 S HA 0.621 5.091 4.470 -0.000 0.000 0.293 139 S C -0.229 174.316 174.600 -0.092 0.000 1.089 139 S CA -0.943 57.155 58.200 -0.170 0.000 0.945 139 S CB 2.289 65.534 63.200 0.074 0.000 1.077 139 S HN -0.002 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.886 119.914 -0.046 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 140 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556