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 2v68_1_J DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.654 32.600 0.090 0.000 1.302 3 V N 1.666 121.639 119.914 0.099 0.000 2.370 3 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 3 V C -0.654 175.537 176.094 0.162 0.000 1.023 3 V CA -0.364 62.009 62.300 0.122 0.000 0.857 3 V CB 1.740 33.605 31.823 0.069 0.000 0.985 3 V HN 0.841 nan 8.190 nan 0.000 0.443 4 W N 4.345 125.657 121.300 0.019 0.000 2.368 4 W HA 0.154 4.814 4.660 -0.000 0.000 0.316 4 W C 0.479 177.007 176.519 0.015 0.000 1.375 4 W CA 0.080 57.440 57.345 0.025 0.000 1.261 4 W CB 1.204 30.688 29.460 0.041 0.000 1.298 4 W HN 0.585 nan 8.180 nan 0.000 0.539 5 T N 8.133 122.509 114.554 -0.296 0.000 2.870 5 T HA 0.107 4.457 4.350 -0.000 0.000 0.300 5 T C -0.989 173.643 174.700 -0.114 0.000 0.989 5 T CA -1.234 60.755 62.100 -0.184 0.000 1.139 5 T CB 1.237 69.970 68.868 -0.225 0.000 0.920 5 T HN 0.379 nan 8.240 nan 0.000 0.537 6 P HA 0.150 nan 4.420 nan 0.000 0.251 6 P C -0.176 177.113 177.300 -0.018 0.000 1.223 6 P CA 0.069 63.182 63.100 0.023 0.000 0.796 6 P CB 0.268 31.991 31.700 0.039 0.000 1.068 7 V N 1.312 121.196 119.914 -0.050 0.000 2.394 7 V HA 0.217 4.337 4.120 -0.000 0.000 0.282 7 V C 0.458 176.512 176.094 -0.067 0.000 1.031 7 V CA -0.619 61.651 62.300 -0.049 0.000 0.881 7 V CB -0.120 31.674 31.823 -0.048 0.000 0.982 7 V HN 0.151 nan 8.190 nan 0.000 0.451 8 N N 3.610 122.282 118.700 -0.048 0.000 2.714 8 N HA -0.237 4.503 4.740 -0.000 0.000 0.252 8 N C 0.352 175.835 175.510 -0.046 0.000 1.014 8 N CA 0.882 53.910 53.050 -0.038 0.000 0.735 8 N CB -0.795 37.661 38.487 -0.051 0.000 0.924 8 N HN 0.869 nan 8.380 nan 0.000 0.540 9 N N 0.131 118.806 118.700 -0.041 0.000 2.553 9 N HA 0.029 4.769 4.740 -0.000 0.000 0.298 9 N C -0.805 174.717 175.510 0.020 0.000 1.596 9 N CA -0.424 52.597 53.050 -0.048 0.000 0.910 9 N CB 0.315 38.717 38.487 -0.143 0.000 1.336 9 N HN 0.081 nan 8.380 nan 0.000 0.497 10 K N 1.025 121.456 120.400 0.050 0.000 2.382 10 K HA 0.153 4.473 4.320 -0.000 0.000 0.275 10 K C 0.338 177.043 176.600 0.175 0.000 1.009 10 K CA 0.227 56.532 56.287 0.030 0.000 0.970 10 K CB 1.017 33.461 32.500 -0.094 0.000 0.934 10 K HN 0.264 nan 8.250 nan 0.000 0.479 11 M N 1.268 120.956 119.600 0.148 0.000 2.849 11 M HA 0.395 4.875 4.480 -0.000 0.000 0.299 11 M C -0.144 176.298 176.300 0.237 0.000 1.223 11 M CA -0.583 54.838 55.300 0.201 0.000 0.856 11 M CB 0.589 33.277 32.600 0.147 0.000 1.680 11 M HN 0.466 nan 8.290 nan 0.000 0.506 12 F N 0.662 120.720 119.950 0.181 0.000 2.556 12 F HA 0.206 4.733 4.527 -0.000 0.000 0.384 12 F C 0.320 176.170 175.800 0.083 0.000 1.493 12 F CA -0.031 58.050 58.000 0.135 0.000 1.119 12 F CB 0.456 39.533 39.000 0.129 0.000 1.280 12 F HN 0.543 nan 8.300 nan 0.000 0.525 13 E N -0.951 119.345 120.200 0.160 0.000 3.365 13 E HA -0.257 4.093 4.350 -0.000 0.000 0.286 13 E C 0.028 176.697 176.600 0.116 0.000 1.466 13 E CA 1.232 57.685 56.400 0.088 0.000 1.995 13 E CB -1.066 28.622 29.700 -0.021 0.000 1.981 13 E HN 0.190 nan 8.360 nan 0.000 0.495 14 T N 1.035 115.577 114.554 -0.020 0.000 2.831 14 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 14 T C 0.895 175.543 174.700 -0.088 0.000 0.981 14 T CA 1.243 63.222 62.100 -0.202 0.000 1.174 14 T CB -0.578 67.999 68.868 -0.485 0.000 0.929 14 T HN 0.443 nan 8.240 nan 0.000 0.532 15 F N 0.208 120.238 119.950 0.134 0.000 2.411 15 F HA -0.308 4.219 4.527 -0.000 0.000 0.393 15 F C 1.950 177.836 175.800 0.144 0.000 0.576 15 F CA 0.368 58.421 58.000 0.087 0.000 1.609 15 F CB -2.062 36.913 39.000 -0.042 0.000 2.186 15 F HN 0.662 nan 8.300 nan 0.000 0.274 16 S N -1.049 114.875 115.700 0.373 0.000 2.522 16 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 16 S C 0.906 175.617 174.600 0.184 0.000 0.986 16 S CA 0.803 59.172 58.200 0.283 0.000 0.929 16 S CB -0.334 63.041 63.200 0.290 0.000 0.769 16 S HN 0.508 nan 8.310 nan 0.000 0.529 17 Y N 1.557 121.982 120.300 0.209 0.000 2.466 17 Y HA 0.475 5.025 4.550 -0.000 0.000 0.272 17 Y C 0.851 176.853 175.900 0.171 0.000 1.169 17 Y CA -0.502 57.722 58.100 0.206 0.000 1.285 17 Y CB -0.066 38.496 38.460 0.170 0.000 1.078 17 Y HN 0.217 nan 8.280 nan 0.000 0.523 18 L N 0.595 121.971 121.223 0.256 0.000 2.416 18 L HA 0.374 4.714 4.340 -0.000 0.000 0.262 18 L C -2.010 174.920 176.870 0.100 0.000 1.093 18 L CA -2.276 52.653 54.840 0.147 0.000 0.801 18 L CB 0.393 42.502 42.059 0.083 0.000 1.191 18 L HN -0.152 nan 8.230 nan 0.000 0.459 19 P HA 0.086 nan 4.420 nan 0.000 0.268 19 P C -2.462 174.853 177.300 0.026 0.000 1.208 19 P CA -0.716 62.409 63.100 0.042 0.000 0.777 19 P CB -0.362 31.349 31.700 0.019 0.000 0.875 20 P HA -0.004 nan 4.420 nan 0.000 0.262 20 P C -0.313 176.979 177.300 -0.014 0.000 1.182 20 P CA 0.491 63.607 63.100 0.027 0.000 0.761 20 P CB 0.170 31.893 31.700 0.039 0.000 0.795 21 L N 2.623 123.824 121.223 -0.036 0.000 2.455 21 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 21 L C 1.433 178.275 176.870 -0.046 0.000 1.174 21 L CA -0.116 54.671 54.840 -0.088 0.000 0.869 21 L CB -0.106 41.856 42.059 -0.161 0.000 1.130 21 L HN 0.463 nan 8.230 nan 0.000 0.474 22 T N -2.031 112.490 114.554 -0.055 0.000 2.828 22 T HA 0.061 4.411 4.350 -0.000 0.000 0.290 22 T C 0.834 175.520 174.700 -0.024 0.000 1.019 22 T CA -0.816 61.265 62.100 -0.033 0.000 1.031 22 T CB 1.158 70.005 68.868 -0.035 0.000 1.001 22 T HN 0.493 nan 8.240 nan 0.000 0.531 23 D N 0.035 120.429 120.400 -0.010 0.000 2.158 23 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 23 D C 1.830 178.130 176.300 -0.000 0.000 0.995 23 D CA 1.496 55.498 54.000 0.002 0.000 0.846 23 D CB -0.189 40.611 40.800 0.001 0.000 0.941 23 D HN 0.898 nan 8.370 nan 0.000 0.456 24 E N 0.277 120.469 120.200 -0.014 0.000 2.106 24 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 24 E C 1.920 178.499 176.600 -0.035 0.000 0.984 24 E CA 0.757 57.146 56.400 -0.018 0.000 0.806 24 E CB 0.129 29.815 29.700 -0.023 0.000 0.750 24 E HN 0.294 nan 8.360 nan 0.000 0.458 25 Q N 0.144 119.906 119.800 -0.063 0.000 2.079 25 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 25 Q C 2.295 178.225 176.000 -0.115 0.000 0.974 25 Q CA 1.291 57.023 55.803 -0.120 0.000 0.840 25 Q CB 0.014 28.649 28.738 -0.172 0.000 0.898 25 Q HN 0.390 nan 8.270 nan 0.000 0.430 26 I N 0.583 121.124 120.570 -0.047 0.000 2.127 26 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 26 I C 2.432 178.615 176.117 0.109 0.000 1.075 26 I CA 1.049 62.392 61.300 0.071 0.000 1.334 26 I CB -0.459 37.627 38.000 0.143 0.000 1.040 26 I HN 0.177 nan 8.210 nan 0.000 0.405 27 A N 0.770 123.628 122.820 0.063 0.000 1.917 27 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 27 A C 2.524 180.147 177.584 0.066 0.000 1.182 27 A CA 2.121 54.197 52.037 0.063 0.000 0.633 27 A CB -0.907 18.114 19.000 0.036 0.000 0.819 27 A HN 0.477 nan 8.150 nan 0.000 0.448 28 A N -1.335 121.504 122.820 0.031 0.000 1.933 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 28 A C 2.116 179.749 177.584 0.082 0.000 1.175 28 A CA 1.679 53.732 52.037 0.026 0.000 0.628 28 A CB -0.412 18.566 19.000 -0.037 0.000 0.814 28 A HN 0.513 nan 8.150 nan 0.000 0.444 29 Q N -0.317 119.540 119.800 0.095 0.000 2.079 29 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 29 Q C 2.336 178.536 176.000 0.333 0.000 0.974 29 Q CA 1.517 57.460 55.803 0.232 0.000 0.840 29 Q CB -0.834 28.052 28.738 0.246 0.000 0.898 29 Q HN 0.487 nan 8.270 nan 0.000 0.430 30 V N 1.954 122.021 119.914 0.255 0.000 2.343 30 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 30 V C 1.700 177.888 176.094 0.158 0.000 1.051 30 V CA 1.934 64.353 62.300 0.197 0.000 1.036 30 V CB -0.561 31.346 31.823 0.141 0.000 0.654 30 V HN 0.231 nan 8.190 nan 0.000 0.451 31 D N -1.016 119.467 120.400 0.140 0.000 2.149 31 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 31 D C 1.917 178.297 176.300 0.133 0.000 0.990 31 D CA 1.394 55.459 54.000 0.108 0.000 0.839 31 D CB -0.275 40.577 40.800 0.088 0.000 0.948 31 D HN 0.563 nan 8.370 nan 0.000 0.460 32 Y N 1.304 121.640 120.300 0.060 0.000 2.181 32 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 32 Y C 2.172 178.096 175.900 0.040 0.000 1.146 32 Y CA 0.976 59.111 58.100 0.059 0.000 1.164 32 Y CB -0.399 38.145 38.460 0.140 0.000 0.982 32 Y HN -0.081 nan 8.280 nan 0.000 0.515 33 I N -1.246 119.409 120.570 0.142 0.000 2.127 33 I HA -0.355 3.814 4.170 -0.000 0.000 0.241 33 I C 2.247 178.315 176.117 -0.081 0.000 1.075 33 I CA 1.602 62.979 61.300 0.128 0.000 1.334 33 I CB -0.772 37.360 38.000 0.220 0.000 1.040 33 I HN 0.035 nan 8.210 nan 0.000 0.405 34 V N 1.061 120.954 119.914 -0.035 0.000 2.295 34 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 34 V C 2.729 178.733 176.094 -0.150 0.000 1.049 34 V CA 1.963 64.228 62.300 -0.060 0.000 1.024 34 V CB -1.088 30.732 31.823 -0.006 0.000 0.648 34 V HN 0.518 nan 8.190 nan 0.000 0.447 35 A N 0.040 122.758 122.820 -0.171 0.000 1.978 35 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 35 A C 1.972 179.333 177.584 -0.371 0.000 1.170 35 A CA 2.010 53.922 52.037 -0.208 0.000 0.636 35 A CB -0.533 18.382 19.000 -0.141 0.000 0.810 35 A HN 0.629 nan 8.150 nan 0.000 0.448 36 N N -1.306 117.000 118.700 -0.657 0.000 2.299 36 N HA 0.120 4.859 4.740 -0.000 0.000 0.187 36 N C 1.033 176.021 175.510 -0.870 0.000 1.099 36 N CA 0.869 53.299 53.050 -1.034 0.000 0.867 36 N CB 0.433 37.614 38.487 -2.176 0.000 0.974 36 N HN 0.601 nan 8.380 nan 0.000 0.477 37 G N 0.783 109.290 108.800 -0.489 0.000 2.160 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 37 G C -0.232 174.637 174.900 -0.051 0.000 1.008 37 G CA -0.159 44.811 45.100 -0.217 0.000 0.724 37 G HN 0.198 nan 8.290 nan 0.000 0.514 38 W N -0.513 120.778 121.300 -0.015 0.000 2.183 38 W HA 0.668 5.327 4.660 -0.000 0.000 0.348 38 W C 0.784 177.320 176.519 0.028 0.000 1.257 38 W CA -1.616 55.735 57.345 0.010 0.000 1.324 38 W CB 0.214 29.657 29.460 -0.030 0.000 1.144 38 W HN 0.057 nan 8.180 nan 0.000 0.622 39 I N 4.207 124.963 120.570 0.310 0.000 2.291 39 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 39 I C -1.953 174.207 176.117 0.071 0.000 1.050 39 I CA -1.845 59.560 61.300 0.176 0.000 1.245 39 I CB 0.505 38.634 38.000 0.215 0.000 1.405 39 I HN -0.181 nan 8.210 nan 0.000 0.478 40 P HA 0.174 nan 4.420 nan 0.000 0.275 40 P C -0.764 176.509 177.300 -0.045 0.000 1.228 40 P CA -0.396 62.690 63.100 -0.023 0.000 0.786 40 P CB 1.012 32.723 31.700 0.019 0.000 0.927 41 C N 3.150 122.405 119.300 -0.075 0.000 3.171 41 C HA 0.583 5.043 4.460 -0.000 0.000 0.336 41 C C -1.474 173.527 174.990 0.019 0.000 1.198 41 C CA -0.495 58.532 59.018 0.015 0.000 1.319 41 C CB 0.295 28.099 27.740 0.106 0.000 1.682 41 C HN 0.451 nan 8.230 nan 0.000 0.497 42 L N 3.608 124.922 121.223 0.152 0.000 2.334 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.273 42 L C -0.147 176.901 176.870 0.297 0.000 1.013 42 L CA -0.182 54.757 54.840 0.165 0.000 0.816 42 L CB 1.701 43.848 42.059 0.147 0.000 1.278 42 L HN 0.666 nan 8.230 nan 0.000 0.431 43 E N 1.886 122.262 120.200 0.293 0.000 2.393 43 E HA 0.663 5.013 4.350 -0.000 0.000 0.273 43 E C -1.616 175.328 176.600 0.573 0.000 0.918 43 E CA -0.669 55.963 56.400 0.387 0.000 0.773 43 E CB 3.052 32.926 29.700 0.290 0.000 1.275 43 E HN 0.386 nan 8.360 nan 0.000 0.451 44 F N -0.824 119.307 119.950 0.303 0.000 2.668 44 F HA 0.897 5.424 4.527 -0.000 0.000 0.309 44 F C -1.625 173.963 175.800 -0.354 0.000 1.117 44 F CA -0.985 57.018 58.000 0.006 0.000 0.951 44 F CB 1.399 40.307 39.000 -0.152 0.000 1.323 44 F HN 0.525 nan 8.300 nan 0.000 0.451 45 A N 1.318 123.780 122.820 -0.597 0.000 2.566 45 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 45 A C -1.083 176.279 177.584 -0.371 0.000 1.059 45 A CA -0.726 50.861 52.037 -0.751 0.000 0.691 45 A CB 1.263 19.344 19.000 -1.532 0.000 1.282 45 A HN 1.045 nan 8.150 nan 0.000 0.401 46 E N 1.446 121.527 120.200 -0.198 0.000 2.409 46 E HA 0.473 4.823 4.350 -0.000 0.000 0.257 46 E C 1.139 177.733 176.600 -0.010 0.000 1.150 46 E CA -0.091 56.284 56.400 -0.043 0.000 0.942 46 E CB 0.819 30.519 29.700 0.001 0.000 0.979 46 E HN 0.923 nan 8.360 nan 0.000 0.447 47 A N 2.300 125.190 122.820 0.117 0.000 1.948 47 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 47 A C 1.592 179.243 177.584 0.111 0.000 1.177 47 A CA 1.990 54.167 52.037 0.233 0.000 0.636 47 A CB -0.676 18.476 19.000 0.253 0.000 0.815 47 A HN 0.740 nan 8.150 nan 0.000 0.449 48 D N -0.450 119.989 120.400 0.066 0.000 2.264 48 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 48 D C 1.084 177.392 176.300 0.015 0.000 0.966 48 D CA 0.848 54.881 54.000 0.054 0.000 0.864 48 D CB 0.001 40.830 40.800 0.047 0.000 0.933 48 D HN 0.326 nan 8.370 nan 0.000 0.499 49 K N 0.034 120.398 120.400 -0.060 0.000 2.440 49 K HA 0.331 4.651 4.320 -0.000 0.000 0.206 49 K C 1.115 177.605 176.600 -0.183 0.000 1.025 49 K CA -0.117 56.110 56.287 -0.100 0.000 1.135 49 K CB 1.260 33.676 32.500 -0.141 0.000 0.856 49 K HN -0.031 nan 8.250 nan 0.000 0.502 50 A N 0.061 122.742 122.820 -0.230 0.000 1.911 50 A HA 0.088 4.408 4.320 -0.000 0.000 0.212 50 A C 0.350 177.791 177.584 -0.238 0.000 1.189 50 A CA 0.710 52.515 52.037 -0.388 0.000 0.639 50 A CB -0.026 18.452 19.000 -0.870 0.000 0.839 50 A HN 0.181 nan 8.150 nan 0.000 0.449 51 Y N -1.497 118.783 120.300 -0.032 0.000 2.420 51 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 51 Y C 0.473 176.348 175.900 -0.041 0.000 1.094 51 Y CA -1.022 57.021 58.100 -0.095 0.000 1.126 51 Y CB 1.348 39.725 38.460 -0.137 0.000 1.217 51 Y HN -0.106 nan 8.280 nan 0.000 0.462 52 V N 3.676 123.641 119.914 0.085 0.000 2.681 52 V HA 0.012 4.132 4.120 -0.000 0.000 0.306 52 V C 0.182 176.321 176.094 0.075 0.000 1.077 52 V CA 0.920 63.235 62.300 0.025 0.000 1.224 52 V CB -0.106 31.633 31.823 -0.140 0.000 0.879 52 V HN 0.921 nan 8.190 nan 0.000 0.494 53 S N 4.493 120.261 115.700 0.113 0.000 2.806 53 S HA 0.565 5.035 4.470 -0.000 0.000 0.306 53 S C -0.094 174.603 174.600 0.162 0.000 1.167 53 S CA -0.850 57.422 58.200 0.120 0.000 0.847 53 S CB 1.975 65.231 63.200 0.093 0.000 1.216 53 S HN 0.583 nan 8.310 nan 0.000 0.532 54 N N 0.471 119.244 118.700 0.121 0.000 2.160 54 N HA 0.093 4.833 4.740 -0.000 0.000 0.226 54 N C 1.147 176.670 175.510 0.022 0.000 1.256 54 N CA 0.210 53.322 53.050 0.104 0.000 0.890 54 N CB 0.395 38.930 38.487 0.078 0.000 1.116 54 N HN 0.813 nan 8.380 nan 0.000 0.517 55 E N 0.671 120.887 120.200 0.027 0.000 2.153 55 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 55 E C 0.885 177.421 176.600 -0.107 0.000 0.988 55 E CA 1.094 57.480 56.400 -0.024 0.000 0.811 55 E CB -0.276 29.427 29.700 0.005 0.000 0.746 55 E HN -0.057 nan 8.360 nan 0.000 0.466 56 S N 1.054 116.683 115.700 -0.118 0.000 2.481 56 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 56 S C 1.925 176.023 174.600 -0.836 0.000 0.996 56 S CA 0.677 58.700 58.200 -0.295 0.000 0.942 56 S CB -0.115 63.016 63.200 -0.114 0.000 0.768 56 S HN 0.532 nan 8.310 nan 0.000 0.520 57 A N 1.171 123.476 122.820 -0.859 0.000 2.172 57 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 57 A C 1.818 179.056 177.584 -0.577 0.000 1.154 57 A CA 0.417 51.763 52.037 -1.153 0.000 0.701 57 A CB -0.623 18.075 19.000 -0.503 0.000 0.789 57 A HN 0.541 nan 8.150 nan 0.000 0.465 58 I N -0.736 119.618 120.570 -0.359 0.000 2.530 58 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 58 I C 1.947 177.979 176.117 -0.141 0.000 1.179 58 I CA 1.095 62.285 61.300 -0.183 0.000 1.440 58 I CB -0.046 37.884 38.000 -0.116 0.000 1.087 58 I HN 0.336 nan 8.210 nan 0.000 0.440 59 R N -0.518 119.861 120.500 -0.202 0.000 2.317 59 R HA 0.183 4.523 4.340 -0.000 0.000 0.208 59 R C 0.087 176.498 176.300 0.186 0.000 0.914 59 R CA -0.079 56.009 56.100 -0.020 0.000 1.060 59 R CB 0.092 30.397 30.300 0.008 0.000 1.015 59 R HN 0.220 nan 8.270 nan 0.000 0.498 60 F N -0.190 119.700 119.950 -0.100 0.000 2.399 60 F HA 0.349 4.876 4.527 -0.000 0.000 0.328 60 F C 1.631 177.387 175.800 -0.074 0.000 1.084 60 F CA -1.332 56.601 58.000 -0.111 0.000 1.053 60 F CB 1.103 40.011 39.000 -0.154 0.000 1.209 60 F HN 0.002 nan 8.300 nan 0.000 0.502 61 G N 0.180 109.048 108.800 0.114 0.000 2.580 61 G HA2 0.012 3.972 3.960 -0.000 0.000 0.225 61 G HA3 0.012 3.972 3.960 -0.000 0.000 0.225 61 G C -0.127 174.804 174.900 0.052 0.000 1.521 61 G CA -0.489 44.639 45.100 0.046 0.000 1.068 61 G HN 0.521 nan 8.290 nan 0.000 0.564 62 S N 0.511 116.217 115.700 0.011 0.000 3.697 62 S HA 0.253 4.723 4.470 -0.000 0.000 0.207 62 S C 0.720 175.311 174.600 -0.015 0.000 1.459 62 S CA -0.108 58.099 58.200 0.012 0.000 1.122 62 S CB -0.070 63.132 63.200 0.003 0.000 1.311 62 S HN 0.854 nan 8.310 nan 0.000 0.487 63 V N -1.154 118.739 119.914 -0.035 0.000 2.991 63 V HA 0.287 4.407 4.120 -0.000 0.000 0.355 63 V C 1.219 177.253 176.094 -0.100 0.000 1.384 63 V CA -0.027 62.197 62.300 -0.127 0.000 1.171 63 V CB -0.213 31.447 31.823 -0.271 0.000 1.190 63 V HN 0.523 nan 8.190 nan 0.000 0.540 64 S N -1.132 114.615 115.700 0.077 0.000 2.562 64 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 64 S C 0.872 175.497 174.600 0.042 0.000 0.975 64 S CA 0.243 58.550 58.200 0.178 0.000 0.918 64 S CB -1.013 62.306 63.200 0.199 0.000 0.772 64 S HN 0.624 nan 8.310 nan 0.000 0.531 65 C N 2.458 121.758 119.300 -0.000 0.000 2.517 65 C HA 0.180 4.640 4.460 -0.000 0.000 0.403 65 C C 1.498 176.459 174.990 -0.050 0.000 1.467 65 C CA -0.081 58.923 59.018 -0.024 0.000 1.542 65 C CB -1.947 25.788 27.740 -0.008 0.000 2.482 65 C HN 0.821 nan 8.230 nan 0.000 0.610 66 L N 2.159 123.314 121.223 -0.114 0.000 3.976 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.418 66 L C 0.007 176.748 176.870 -0.214 0.000 1.177 66 L CA 0.453 55.227 54.840 -0.110 0.000 0.968 66 L CB -1.621 40.458 42.059 0.033 0.000 1.933 66 L HN 0.825 nan 8.230 nan 0.000 0.976 67 Y N 0.205 120.231 120.300 -0.456 0.000 2.328 67 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 67 Y C -0.200 175.312 175.900 -0.648 0.000 1.008 67 Y CA -0.484 57.433 58.100 -0.305 0.000 1.129 67 Y CB 0.690 39.168 38.460 0.030 0.000 1.185 67 Y HN 0.007 nan 8.280 nan 0.000 0.476 68 Y N 3.551 123.512 120.300 -0.565 0.000 2.504 68 Y HA 0.279 4.829 4.550 -0.000 0.000 0.344 68 Y C -0.399 175.198 175.900 -0.505 0.000 1.023 68 Y CA -1.486 56.410 58.100 -0.340 0.000 1.020 68 Y CB 1.283 39.642 38.460 -0.168 0.000 1.282 68 Y HN 0.544 nan 8.280 nan 0.000 0.454 69 D N 2.353 122.724 120.400 -0.047 0.000 2.344 69 D HA 0.100 4.740 4.640 -0.000 0.000 0.244 69 D C -0.012 176.319 176.300 0.051 0.000 1.134 69 D CA 0.407 54.419 54.000 0.019 0.000 0.930 69 D CB 0.653 41.527 40.800 0.124 0.000 1.175 69 D HN 0.694 nan 8.370 nan 0.000 0.437 70 N N 0.461 119.210 118.700 0.081 0.000 2.901 70 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 70 N C 0.899 176.491 175.510 0.137 0.000 1.044 70 N CA 0.538 53.673 53.050 0.141 0.000 0.847 70 N CB -0.840 37.724 38.487 0.129 0.000 1.127 70 N HN 0.481 nan 8.380 nan 0.000 0.562 71 R N -0.558 119.935 120.500 -0.013 0.000 2.062 71 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 71 R C 0.117 176.333 176.300 -0.140 0.000 1.125 71 R CA 0.830 56.831 56.100 -0.165 0.000 0.966 71 R CB -0.086 30.030 30.300 -0.306 0.000 0.861 71 R HN 0.167 nan 8.270 nan 0.000 0.433 72 Y N 0.120 120.446 120.300 0.043 0.000 2.544 72 Y HA -0.107 4.443 4.550 -0.000 0.000 0.330 72 Y C 0.394 176.457 175.900 0.271 0.000 1.136 72 Y CA -0.238 57.912 58.100 0.083 0.000 1.417 72 Y CB 0.101 38.593 38.460 0.053 0.000 1.229 72 Y HN 0.022 nan 8.280 nan 0.000 0.532 73 W N 0.630 121.979 121.300 0.081 0.000 2.848 73 W HA 0.474 5.133 4.660 -0.000 0.000 0.396 73 W C -0.288 176.143 176.519 -0.148 0.000 1.553 73 W CA -1.363 55.944 57.345 -0.063 0.000 1.488 73 W CB 0.232 29.645 29.460 -0.078 0.000 1.732 73 W HN 0.130 nan 8.180 nan 0.000 0.681 74 T N 2.275 116.722 114.554 -0.178 0.000 2.799 74 T HA 0.318 4.668 4.350 -0.000 0.000 0.286 74 T C 0.035 174.540 174.700 -0.325 0.000 0.973 74 T CA -0.583 61.256 62.100 -0.435 0.000 1.035 74 T CB 0.593 68.900 68.868 -0.935 0.000 0.932 74 T HN 0.198 nan 8.240 nan 0.000 0.469 75 M N 4.251 123.816 119.600 -0.058 0.000 2.219 75 M HA 0.155 4.635 4.480 -0.000 0.000 0.353 75 M C -0.332 176.168 176.300 0.334 0.000 1.304 75 M CA -0.387 54.997 55.300 0.140 0.000 1.115 75 M CB 0.467 33.129 32.600 0.104 0.000 1.664 75 M HN 0.694 nan 8.290 nan 0.000 0.459 76 W N 8.729 130.219 121.300 0.317 0.000 2.437 76 W HA 0.171 4.831 4.660 -0.000 0.000 0.312 76 W C -0.068 176.563 176.519 0.188 0.000 1.242 76 W CA -0.192 57.359 57.345 0.343 0.000 1.340 76 W CB 0.434 30.057 29.460 0.272 0.000 1.327 76 W HN 0.887 nan 8.180 nan 0.000 0.476 77 K N 1.841 122.027 120.400 -0.356 0.000 1.779 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.128 77 K C -0.257 176.301 176.600 -0.070 0.000 1.288 77 K CA 1.434 57.533 56.287 -0.313 0.000 0.398 77 K CB -1.336 30.893 32.500 -0.453 0.000 0.609 77 K HN 0.532 nan 8.250 nan 0.000 0.874 78 L N 1.280 122.482 121.223 -0.035 0.000 2.301 78 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 78 L C -2.337 174.506 176.870 -0.045 0.000 1.016 78 L CA -2.356 52.491 54.840 0.013 0.000 0.821 78 L CB 1.687 43.789 42.059 0.072 0.000 1.346 78 L HN 0.352 nan 8.230 nan 0.000 0.429 79 P HA 0.079 nan 4.420 nan 0.000 0.267 79 P C -0.646 176.311 177.300 -0.572 0.000 1.200 79 P CA 0.210 63.080 63.100 -0.383 0.000 0.772 79 P CB 0.328 31.639 31.700 -0.648 0.000 0.855 80 M N 2.568 121.984 119.600 -0.306 0.000 3.586 80 M HA 0.204 4.684 4.480 -0.000 0.000 0.225 80 M C -0.467 175.774 176.300 -0.099 0.000 1.428 80 M CA -0.187 55.032 55.300 -0.135 0.000 1.613 80 M CB -0.891 31.702 32.600 -0.012 0.000 1.063 80 M HN 0.173 nan 8.290 nan 0.000 0.593 81 F N 0.999 121.007 119.950 0.095 0.000 2.608 81 F HA 0.262 4.789 4.527 -0.000 0.000 0.380 81 F C 1.616 177.455 175.800 0.065 0.000 1.083 81 F CA 1.040 59.090 58.000 0.082 0.000 1.266 81 F CB -0.044 38.994 39.000 0.063 0.000 1.076 81 F HN 0.778 nan 8.300 nan 0.000 0.574 82 G N 1.103 110.049 108.800 0.243 0.000 2.184 82 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 82 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 82 G C 0.269 175.230 174.900 0.100 0.000 0.975 82 G CA -0.198 44.990 45.100 0.147 0.000 0.642 82 G HN 0.942 nan 8.290 nan 0.000 0.536 83 C N 0.902 120.259 119.300 0.094 0.000 2.648 83 C HA 0.661 5.120 4.460 -0.000 0.000 0.415 83 C C 1.638 176.659 174.990 0.052 0.000 1.366 83 C CA 0.257 59.314 59.018 0.066 0.000 1.756 83 C CB -0.294 27.481 27.740 0.058 0.000 2.549 83 C HN 0.506 nan 8.230 nan 0.000 0.597 84 R N 2.022 122.546 120.500 0.040 0.000 2.572 84 R HA 0.220 4.560 4.340 -0.000 0.000 0.370 84 R C -0.875 175.438 176.300 0.023 0.000 1.005 84 R CA -0.120 55.995 56.100 0.025 0.000 1.146 84 R CB 0.204 30.515 30.300 0.019 0.000 1.390 84 R HN 0.714 nan 8.270 nan 0.000 0.553 85 D N 0.582 121.001 120.400 0.031 0.000 2.469 85 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 85 D C -1.737 174.585 176.300 0.037 0.000 1.173 85 D CA -2.428 51.590 54.000 0.031 0.000 0.882 85 D CB 1.852 42.672 40.800 0.032 0.000 1.129 85 D HN -0.164 nan 8.370 nan 0.000 0.549 86 P HA -0.146 nan 4.420 nan 0.000 0.219 86 P C 1.518 178.845 177.300 0.044 0.000 1.146 86 P CA 0.762 63.889 63.100 0.046 0.000 0.808 86 P CB 0.238 31.966 31.700 0.047 0.000 0.779 87 M N -0.611 119.012 119.600 0.037 0.000 2.254 87 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 87 M C 2.317 178.640 176.300 0.038 0.000 1.066 87 M CA 1.311 56.632 55.300 0.034 0.000 1.123 87 M CB -1.513 31.104 32.600 0.028 0.000 1.388 87 M HN 0.078 nan 8.290 nan 0.000 0.425 88 Q N 0.081 119.906 119.800 0.042 0.000 2.084 88 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 88 Q C 2.035 178.070 176.000 0.058 0.000 0.978 88 Q CA 1.480 57.313 55.803 0.051 0.000 0.844 88 Q CB 0.201 28.970 28.738 0.052 0.000 0.898 88 Q HN 0.336 nan 8.270 nan 0.000 0.426 89 V N 0.821 120.768 119.914 0.054 0.000 2.307 89 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 89 V C 2.254 178.372 176.094 0.040 0.000 1.045 89 V CA 1.454 63.786 62.300 0.053 0.000 1.024 89 V CB -0.539 31.316 31.823 0.053 0.000 0.651 89 V HN 0.383 nan 8.190 nan 0.000 0.449 90 L N -0.497 120.748 121.223 0.038 0.000 2.083 90 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 90 L C 2.781 179.658 176.870 0.013 0.000 1.083 90 L CA 1.605 56.460 54.840 0.025 0.000 0.752 90 L CB -0.591 41.486 42.059 0.029 0.000 0.899 90 L HN 0.242 nan 8.230 nan 0.000 0.433 91 R N -0.457 120.059 120.500 0.027 0.000 2.115 91 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 91 R C 2.145 178.468 176.300 0.038 0.000 1.111 91 R CA 0.736 56.854 56.100 0.029 0.000 0.976 91 R CB -0.078 30.247 30.300 0.043 0.000 0.870 91 R HN 0.323 nan 8.270 nan 0.000 0.445 92 E N 0.791 121.028 120.200 0.062 0.000 2.107 92 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 92 E C 2.030 178.568 176.600 -0.104 0.000 0.982 92 E CA 0.777 57.235 56.400 0.098 0.000 0.809 92 E CB -0.057 29.770 29.700 0.211 0.000 0.756 92 E HN 0.359 nan 8.360 nan 0.000 0.459 93 I N 0.572 121.084 120.570 -0.096 0.000 2.127 93 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 93 I C 2.417 178.417 176.117 -0.194 0.000 1.075 93 I CA 0.926 62.131 61.300 -0.158 0.000 1.334 93 I CB -0.509 37.442 38.000 -0.082 0.000 1.040 93 I HN -0.062 nan 8.210 nan 0.000 0.405 94 V N 1.204 121.046 119.914 -0.120 0.000 2.252 94 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 94 V C 2.751 178.751 176.094 -0.158 0.000 1.056 94 V CA 2.228 64.462 62.300 -0.111 0.000 1.022 94 V CB -1.122 30.668 31.823 -0.054 0.000 0.641 94 V HN 0.538 nan 8.190 nan 0.000 0.445 95 A N -1.271 121.467 122.820 -0.135 0.000 1.933 95 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 95 A C 2.417 179.722 177.584 -0.464 0.000 1.175 95 A CA 2.143 54.115 52.037 -0.108 0.000 0.628 95 A CB -1.112 17.982 19.000 0.156 0.000 0.814 95 A HN 0.639 nan 8.150 nan 0.000 0.444 96 C N -0.209 118.516 119.300 -0.959 0.000 2.476 96 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 96 C C 3.206 177.750 174.990 -0.743 0.000 1.274 96 C CA 2.198 60.236 59.018 -1.634 0.000 1.713 96 C CB -1.361 25.385 27.740 -1.657 0.000 2.039 96 C HN 0.739 nan 8.230 nan 0.000 0.484 97 T N -1.080 113.198 114.554 -0.460 0.000 2.915 97 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 97 T C 1.870 176.438 174.700 -0.219 0.000 1.071 97 T CA 1.807 63.745 62.100 -0.270 0.000 1.132 97 T CB -0.523 68.226 68.868 -0.199 0.000 0.878 97 T HN 0.745 nan 8.240 nan 0.000 0.479 98 K N 1.366 121.629 120.400 -0.228 0.000 2.062 98 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 98 K C 2.585 179.057 176.600 -0.213 0.000 1.051 98 K CA 1.015 57.197 56.287 -0.176 0.000 0.941 98 K CB -0.535 31.887 32.500 -0.130 0.000 0.719 98 K HN 0.388 nan 8.250 nan 0.000 0.440 99 A N 0.176 122.825 122.820 -0.284 0.000 1.968 99 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 99 A C 0.530 177.667 177.584 -0.744 0.000 1.169 99 A CA 0.796 52.578 52.037 -0.424 0.000 0.638 99 A CB -0.078 18.765 19.000 -0.262 0.000 0.812 99 A HN 0.298 nan 8.150 nan 0.000 0.446 100 F N -0.470 119.315 119.950 -0.275 0.000 2.531 100 F HA 0.305 4.832 4.527 -0.000 0.000 0.333 100 F C -1.748 173.926 175.800 -0.209 0.000 1.292 100 F CA -1.698 56.154 58.000 -0.246 0.000 1.184 100 F CB 1.574 40.337 39.000 -0.396 0.000 1.426 100 F HN 0.083 nan 8.300 nan 0.000 0.559 101 P HA -0.086 nan 4.420 nan 0.000 0.226 101 P C 0.299 177.553 177.300 -0.076 0.000 1.153 101 P CA 1.252 64.300 63.100 -0.085 0.000 0.777 101 P CB 0.438 32.084 31.700 -0.090 0.000 0.794 102 D N -0.610 119.769 120.400 -0.036 0.000 2.368 102 D HA 0.245 4.885 4.640 -0.000 0.000 0.218 102 D C 0.778 177.038 176.300 -0.067 0.000 1.112 102 D CA -0.014 53.954 54.000 -0.053 0.000 0.834 102 D CB 0.530 41.322 40.800 -0.014 0.000 0.953 102 D HN 0.128 nan 8.370 nan 0.000 0.505 103 A N 0.111 122.904 122.820 -0.044 0.000 2.282 103 A HA 0.497 4.817 4.320 -0.000 0.000 0.319 103 A C -0.744 176.726 177.584 -0.190 0.000 1.121 103 A CA -0.497 51.508 52.037 -0.054 0.000 0.836 103 A CB 0.617 19.649 19.000 0.054 0.000 1.146 103 A HN -0.010 nan 8.150 nan 0.000 0.494 104 Y N 0.208 120.372 120.300 -0.226 0.000 2.359 104 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 104 Y C 0.268 176.087 175.900 -0.135 0.000 1.143 104 Y CA 0.465 58.408 58.100 -0.262 0.000 1.318 104 Y CB 1.079 39.288 38.460 -0.418 0.000 1.234 104 Y HN 0.312 nan 8.280 nan 0.000 0.522 105 V N 4.867 124.862 119.914 0.136 0.000 2.638 105 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 105 V C -0.619 175.594 176.094 0.199 0.000 1.052 105 V CA -1.196 61.225 62.300 0.201 0.000 0.885 105 V CB 1.916 33.744 31.823 0.008 0.000 0.999 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.655 124.293 120.500 0.230 0.000 2.740 106 R HA 0.860 5.200 4.340 -0.000 0.000 0.282 106 R C -1.564 174.645 176.300 -0.152 0.000 0.969 106 R CA -0.874 55.210 56.100 -0.026 0.000 0.918 106 R CB 2.221 32.444 30.300 -0.128 0.000 1.175 106 R HN 0.531 nan 8.270 nan 0.000 0.464 107 L N 3.159 124.149 121.223 -0.389 0.000 2.289 107 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 107 L C -0.547 176.062 176.870 -0.433 0.000 1.049 107 L CA -0.435 54.157 54.840 -0.414 0.000 0.804 107 L CB 1.756 43.480 42.059 -0.558 0.000 1.195 107 L HN 0.683 nan 8.230 nan 0.000 0.428 108 V N 2.133 121.849 119.914 -0.329 0.000 3.158 108 V HA 1.076 5.196 4.120 -0.000 0.000 0.311 108 V C -0.720 175.118 176.094 -0.425 0.000 1.181 108 V CA -0.169 61.891 62.300 -0.401 0.000 1.054 108 V CB 1.462 32.991 31.823 -0.489 0.000 1.085 108 V HN 1.201 nan 8.190 nan 0.000 0.446 109 A N 1.069 123.576 122.820 -0.522 0.000 2.549 109 A HA 0.915 5.235 4.320 -0.000 0.000 0.297 109 A C -1.564 175.663 177.584 -0.595 0.000 1.061 109 A CA -0.444 51.336 52.037 -0.429 0.000 0.690 109 A CB 1.528 20.488 19.000 -0.066 0.000 1.287 109 A HN 0.886 nan 8.150 nan 0.000 0.402 110 F N 0.880 120.796 119.950 -0.056 0.000 2.480 110 F HA 0.532 5.059 4.527 -0.000 0.000 0.329 110 F C 0.122 175.883 175.800 -0.064 0.000 1.091 110 F CA -0.609 57.343 58.000 -0.079 0.000 0.972 110 F CB 1.935 40.934 39.000 -0.002 0.000 1.150 110 F HN 0.546 nan 8.300 nan 0.000 0.467 111 D N 1.775 122.205 120.400 0.050 0.000 2.303 111 D HA 0.118 4.758 4.640 -0.000 0.000 0.236 111 D C 0.493 176.879 176.300 0.143 0.000 1.068 111 D CA -0.424 53.626 54.000 0.083 0.000 0.830 111 D CB 0.768 41.506 40.800 -0.102 0.000 1.109 111 D HN 0.566 nan 8.370 nan 0.000 0.496 112 N N 3.308 122.117 118.700 0.181 0.000 2.412 112 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 112 N C 0.721 176.285 175.510 0.089 0.000 1.101 112 N CA 0.447 53.574 53.050 0.128 0.000 0.881 112 N CB 0.263 38.833 38.487 0.139 0.000 0.969 112 N HN 0.387 nan 8.380 nan 0.000 0.459 113 Q N 1.154 121.015 119.800 0.101 0.000 2.089 113 Q HA 0.124 4.464 4.340 -0.000 0.000 0.195 113 Q C 1.510 177.544 176.000 0.057 0.000 0.963 113 Q CA 0.945 56.794 55.803 0.077 0.000 0.834 113 Q CB -0.055 28.739 28.738 0.094 0.000 0.906 113 Q HN 0.460 nan 8.270 nan 0.000 0.452 114 K N 0.813 121.247 120.400 0.057 0.000 2.296 114 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 114 K C 0.276 176.891 176.600 0.025 0.000 1.048 114 K CA 0.068 56.374 56.287 0.033 0.000 0.966 114 K CB 0.137 32.648 32.500 0.017 0.000 0.754 114 K HN 0.190 nan 8.250 nan 0.000 0.466 115 Q N 0.760 120.581 119.800 0.035 0.000 2.454 115 Q HA -0.185 4.155 4.340 -0.000 0.000 0.341 115 Q C -1.707 174.309 176.000 0.026 0.000 1.437 115 Q CA 0.076 55.896 55.803 0.028 0.000 0.935 115 Q CB -0.932 27.812 28.738 0.010 0.000 1.164 115 Q HN 0.111 nan 8.270 nan 0.000 0.373 116 V N 1.193 121.138 119.914 0.051 0.000 3.147 116 V HA 0.298 4.418 4.120 -0.000 0.000 0.299 116 V C -1.047 175.118 176.094 0.119 0.000 1.302 116 V CA -0.481 61.854 62.300 0.058 0.000 1.015 116 V CB 2.147 33.967 31.823 -0.004 0.000 1.086 116 V HN 0.486 nan 8.190 nan 0.000 0.437 117 Q N 2.785 122.682 119.800 0.162 0.000 2.289 117 Q HA 0.221 4.561 4.340 -0.000 0.000 0.273 117 Q C 0.055 175.943 176.000 -0.187 0.000 1.029 117 Q CA 0.391 56.200 55.803 0.010 0.000 0.896 117 Q CB 1.065 29.781 28.738 -0.036 0.000 1.182 117 Q HN 0.750 nan 8.270 nan 0.000 0.385 118 I N 4.215 124.567 120.570 -0.363 0.000 4.035 118 I HA 0.121 4.291 4.170 -0.000 0.000 0.321 118 I C -0.578 175.279 176.117 -0.435 0.000 1.289 118 I CA 0.167 61.151 61.300 -0.526 0.000 1.236 118 I CB 0.639 37.986 38.000 -1.088 0.000 1.076 118 I HN 0.798 nan 8.210 nan 0.000 0.418 119 M N -1.459 117.948 119.600 -0.322 0.000 2.773 119 M HA 0.818 5.298 4.480 -0.000 0.000 0.270 119 M C -0.634 175.575 176.300 -0.152 0.000 1.238 119 M CA -0.471 54.742 55.300 -0.144 0.000 0.832 119 M CB 1.335 33.967 32.600 0.054 0.000 1.672 119 M HN -0.202 nan 8.290 nan 0.000 0.480 120 G N 0.764 109.527 108.800 -0.061 0.000 2.473 120 G HA2 0.659 4.619 3.960 -0.000 0.000 0.298 120 G HA3 0.659 4.619 3.960 -0.000 0.000 0.298 120 G C -2.041 172.886 174.900 0.045 0.000 1.575 120 G CA -0.464 44.561 45.100 -0.126 0.000 0.846 120 G HN 1.878 nan 8.290 nan 0.000 0.585 121 F N -0.549 119.377 119.950 -0.040 0.000 2.744 121 F HA 0.739 5.266 4.527 -0.000 0.000 0.311 121 F C -1.480 174.339 175.800 0.032 0.000 1.144 121 F CA -1.549 56.469 58.000 0.032 0.000 0.938 121 F CB 1.164 40.289 39.000 0.210 0.000 1.292 121 F HN 0.590 nan 8.300 nan 0.000 0.444 122 L N 2.700 124.050 121.223 0.211 0.000 2.410 122 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 122 L C 0.673 177.618 176.870 0.125 0.000 1.152 122 L CA 0.218 55.085 54.840 0.045 0.000 0.855 122 L CB 1.581 43.576 42.059 -0.107 0.000 1.129 122 L HN 0.815 nan 8.230 nan 0.000 0.463 123 V N 1.052 120.971 119.914 0.008 0.000 3.570 123 V HA 0.325 4.445 4.120 -0.000 0.000 0.257 123 V C 0.224 176.299 176.094 -0.032 0.000 1.272 123 V CA 0.215 62.534 62.300 0.032 0.000 1.079 123 V CB -0.284 31.525 31.823 -0.022 0.000 0.829 123 V HN 0.848 nan 8.190 nan 0.000 0.454 124 Q N 1.689 121.440 119.800 -0.081 0.000 2.309 124 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 124 Q C -1.068 174.780 176.000 -0.254 0.000 1.040 124 Q CA -0.792 54.921 55.803 -0.150 0.000 0.834 124 Q CB 2.586 31.237 28.738 -0.144 0.000 1.345 124 Q HN 0.701 nan 8.270 nan 0.000 0.414 125 R N 2.677 122.954 120.500 -0.372 0.000 2.711 125 R HA 0.695 5.035 4.340 -0.000 0.000 0.284 125 R C -2.582 173.382 176.300 -0.560 0.000 0.968 125 R CA -1.779 53.908 56.100 -0.689 0.000 0.924 125 R CB 1.389 31.307 30.300 -0.638 0.000 1.162 125 R HN 0.349 nan 8.270 nan 0.000 0.465 126 P HA 0.007 nan 4.420 nan 0.000 0.267 126 P C -0.577 176.600 177.300 -0.205 0.000 1.200 126 P CA -0.115 62.775 63.100 -0.351 0.000 0.772 126 P CB 0.738 32.248 31.700 -0.317 0.000 0.855 127 K N 0.497 120.830 120.400 -0.111 0.000 2.362 127 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 127 K C 1.679 178.289 176.600 0.017 0.000 1.046 127 K CA 1.618 57.885 56.287 -0.033 0.000 0.952 127 K CB -0.442 32.042 32.500 -0.026 0.000 0.753 127 K HN 0.623 nan 8.250 nan 0.000 0.466 128 T N -1.819 112.736 114.554 0.002 0.000 3.100 128 T HA 0.200 4.550 4.350 -0.000 0.000 0.253 128 T C 0.834 175.589 174.700 0.091 0.000 1.118 128 T CA -0.155 61.969 62.100 0.040 0.000 1.058 128 T CB 0.030 68.914 68.868 0.027 0.000 0.953 128 T HN 0.066 nan 8.240 nan 0.000 0.515 129 A N 2.291 125.178 122.820 0.111 0.000 2.537 129 A HA 0.324 4.644 4.320 -0.000 0.000 0.260 129 A C 1.114 178.896 177.584 0.331 0.000 1.082 129 A CA -0.425 51.754 52.037 0.237 0.000 0.765 129 A CB 0.033 19.163 19.000 0.216 0.000 1.019 129 A HN 0.332 nan 8.150 nan 0.000 0.507 130 R N 2.058 122.700 120.500 0.238 0.000 2.507 130 R HA 0.066 4.406 4.340 -0.000 0.000 0.298 130 R C -0.486 175.885 176.300 0.118 0.000 0.999 130 R CA 0.445 56.626 56.100 0.135 0.000 1.082 130 R CB 0.381 30.725 30.300 0.075 0.000 1.246 130 R HN 0.885 nan 8.270 nan 0.000 0.553 131 D N -0.322 120.230 120.400 0.253 0.000 2.501 131 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 131 D C 0.227 176.683 176.300 0.259 0.000 1.202 131 D CA -0.484 53.635 54.000 0.198 0.000 0.829 131 D CB -0.359 40.562 40.800 0.203 0.000 1.023 131 D HN 0.137 nan 8.370 nan 0.000 0.499 132 F N -0.720 119.280 119.950 0.083 0.000 2.603 132 F HA 0.741 5.268 4.527 -0.000 0.000 0.317 132 F C -0.951 174.853 175.800 0.007 0.000 1.066 132 F CA -1.054 56.989 58.000 0.072 0.000 0.941 132 F CB 1.478 40.567 39.000 0.149 0.000 1.291 132 F HN -0.358 nan 8.300 nan 0.000 0.472 133 Q N 2.623 122.341 119.800 -0.136 0.000 2.342 133 Q HA 0.445 4.785 4.340 -0.000 0.000 0.267 133 Q C -2.662 173.258 176.000 -0.134 0.000 1.038 133 Q CA -2.047 53.593 55.803 -0.273 0.000 0.832 133 Q CB 2.075 30.675 28.738 -0.231 0.000 1.323 133 Q HN 0.479 nan 8.270 nan 0.000 0.448 134 P HA 0.070 nan 4.420 nan 0.000 0.271 134 P C 0.029 177.302 177.300 -0.047 0.000 1.218 134 P CA 0.066 63.143 63.100 -0.038 0.000 0.780 134 P CB 0.722 32.382 31.700 -0.067 0.000 0.901 135 A N 3.230 126.052 122.820 0.002 0.000 2.024 135 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 135 A C 1.603 179.172 177.584 -0.024 0.000 1.164 135 A CA 1.805 53.843 52.037 0.002 0.000 0.643 135 A CB -1.120 17.908 19.000 0.047 0.000 0.806 135 A HN 0.747 nan 8.150 nan 0.000 0.451 136 N N -1.534 117.148 118.700 -0.030 0.000 2.314 136 N HA 0.007 4.747 4.740 -0.000 0.000 0.200 136 N C 0.486 175.953 175.510 -0.071 0.000 1.135 136 N CA 0.321 53.351 53.050 -0.033 0.000 0.835 136 N CB 0.145 38.622 38.487 -0.016 0.000 0.989 136 N HN 0.303 nan 8.380 nan 0.000 0.478 137 K N 0.168 120.497 120.400 -0.118 0.000 2.438 137 K HA 0.250 4.570 4.320 -0.000 0.000 0.206 137 K C 1.126 177.574 176.600 -0.254 0.000 1.081 137 K CA -0.194 55.998 56.287 -0.157 0.000 1.053 137 K CB 0.815 33.224 32.500 -0.152 0.000 0.908 137 K HN 0.158 nan 8.250 nan 0.000 0.556 138 R N 1.123 121.416 120.500 -0.344 0.000 2.148 138 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 138 R C 0.783 176.583 176.300 -0.832 0.000 1.088 138 R CA 0.828 56.516 56.100 -0.687 0.000 0.985 138 R CB 0.157 29.918 30.300 -0.897 0.000 0.880 138 R HN 0.047 nan 8.270 nan 0.000 0.451 139 S N -0.384 115.063 115.700 -0.422 0.000 2.536 139 S HA 0.617 5.087 4.470 -0.000 0.000 0.298 139 S C -0.177 174.367 174.600 -0.094 0.000 1.083 139 S CA -0.977 57.116 58.200 -0.179 0.000 0.995 139 S CB 2.244 65.490 63.200 0.077 0.000 1.058 139 S HN 0.015 nan 8.310 nan 0.000 0.488 140 V N 0.000 119.884 119.914 -0.049 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 140 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556