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 3jtq_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPIAAYKPR SNEILWDGYG VPHIYGVDAP SAFYGYGWAQ ARSHGDNILR DATA SEQUENCE LYGEARGKGA EYWGPDYEQT TVWLLTNGVP ERAQQWYAQQ SPDFRANLDA DATA SEQUENCE FAAGINAYAQ QNPDDISPDV RQVLPVSGAD VVAHAHRLMN FLYVASPGRT DATA SEQUENCE LGEG 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.004 176.000 0.006 0.000 1.003 7 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 7 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 8 A N 4.208 127.033 122.820 0.008 0.000 2.293 8 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 8 A C -2.013 175.578 177.584 0.011 0.000 1.119 8 A CA -0.840 51.202 52.037 0.009 0.000 0.823 8 A CB 0.079 19.085 19.000 0.010 0.000 1.097 8 A HN 0.608 nan 8.150 nan 0.000 0.491 9 P HA 0.311 nan 4.420 nan 0.000 0.274 9 P C 0.072 177.385 177.300 0.020 0.000 1.260 9 P CA -0.345 62.765 63.100 0.016 0.000 0.793 9 P CB 0.097 31.808 31.700 0.017 0.000 1.048 10 I N -2.436 118.149 120.570 0.024 0.000 2.993 10 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 10 I C 0.421 176.561 176.117 0.038 0.000 1.215 10 I CA -0.850 60.468 61.300 0.030 0.000 1.393 10 I CB -0.163 37.857 38.000 0.033 0.000 1.371 10 I HN 0.312 nan 8.210 nan 0.000 0.602 11 A N 4.662 127.508 122.820 0.043 0.000 2.524 11 A HA 0.503 4.823 4.320 -0.000 0.000 0.250 11 A C 0.659 178.287 177.584 0.073 0.000 1.078 11 A CA 0.054 52.120 52.037 0.049 0.000 0.761 11 A CB -0.538 18.490 19.000 0.047 0.000 1.012 11 A HN 1.144 nan 8.150 nan 0.000 0.500 12 A N 2.425 125.285 122.820 0.067 0.000 2.425 12 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 12 A C -0.186 177.478 177.584 0.133 0.000 1.077 12 A CA -0.092 52.002 52.037 0.093 0.000 0.781 12 A CB -0.006 19.032 19.000 0.063 0.000 1.020 12 A HN 1.059 nan 8.150 nan 0.000 0.494 13 Y N 1.474 121.807 120.300 0.056 0.000 2.313 13 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 13 Y C -0.067 175.877 175.900 0.074 0.000 1.071 13 Y CA -0.404 57.737 58.100 0.069 0.000 1.169 13 Y CB 1.020 39.548 38.460 0.113 0.000 1.192 13 Y HN 0.458 nan 8.280 nan 0.000 0.487 14 K N 8.320 128.304 120.400 -0.694 0.000 2.354 14 K HA 0.325 4.645 4.320 -0.000 0.000 0.257 14 K C -2.736 173.450 176.600 -0.690 0.000 1.062 14 K CA -1.958 54.041 56.287 -0.480 0.000 0.971 14 K CB 0.817 33.144 32.500 -0.288 0.000 1.305 14 K HN 0.529 nan 8.250 nan 0.000 0.449 15 P HA 0.166 nan 4.420 nan 0.000 0.264 15 P C 0.389 177.644 177.300 -0.074 0.000 1.193 15 P CA -0.049 63.011 63.100 -0.067 0.000 0.763 15 P CB 0.713 32.535 31.700 0.203 0.000 0.810 16 R N 0.708 121.179 120.500 -0.049 0.000 2.282 16 R HA 0.157 4.497 4.340 -0.000 0.000 0.195 16 R C 0.445 176.746 176.300 0.002 0.000 0.909 16 R CA 0.348 56.429 56.100 -0.032 0.000 1.039 16 R CB 0.281 30.558 30.300 -0.037 0.000 1.015 16 R HN 0.581 nan 8.270 nan 0.000 0.513 17 S N -0.079 115.637 115.700 0.027 0.000 2.595 17 S HA 0.393 4.862 4.470 -0.000 0.000 0.281 17 S C -0.920 173.720 174.600 0.066 0.000 1.117 17 S CA -1.185 57.034 58.200 0.032 0.000 0.873 17 S CB 1.825 65.035 63.200 0.017 0.000 1.108 17 S HN -0.079 nan 8.310 nan 0.000 0.477 18 N N 2.662 121.393 118.700 0.052 0.000 2.411 18 N HA 0.335 5.075 4.740 -0.000 0.000 0.259 18 N C -0.470 175.078 175.510 0.063 0.000 1.103 18 N CA -0.153 52.941 53.050 0.072 0.000 0.954 18 N CB 0.502 39.011 38.487 0.036 0.000 1.085 18 N HN 0.850 nan 8.380 nan 0.000 0.485 19 E N 0.956 121.223 120.200 0.112 0.000 2.372 19 E HA 0.444 4.794 4.350 -0.000 0.000 0.279 19 E C -1.127 175.553 176.600 0.134 0.000 0.946 19 E CA -0.746 55.709 56.400 0.092 0.000 0.769 19 E CB 1.299 31.044 29.700 0.076 0.000 1.230 19 E HN 0.257 nan 8.360 nan 0.000 0.442 20 I N 2.645 123.254 120.570 0.065 0.000 2.312 20 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 20 I C -0.350 175.810 176.117 0.072 0.000 1.008 20 I CA -0.841 60.450 61.300 -0.016 0.000 1.226 20 I CB 0.838 38.708 38.000 -0.217 0.000 1.371 20 I HN 0.353 nan 8.210 nan 0.000 0.468 21 L N 6.215 127.522 121.223 0.141 0.000 2.282 21 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 21 L C -0.837 176.163 176.870 0.217 0.000 1.075 21 L CA -0.468 54.484 54.840 0.186 0.000 0.839 21 L CB -0.105 42.041 42.059 0.144 0.000 1.219 21 L HN 0.524 nan 8.230 nan 0.000 0.434 22 W N 2.379 123.788 121.300 0.183 0.000 2.251 22 W HA 0.261 4.921 4.660 -0.000 0.000 0.329 22 W C 0.672 177.294 176.519 0.171 0.000 1.234 22 W CA -0.307 57.157 57.345 0.199 0.000 1.228 22 W CB 0.582 30.130 29.460 0.147 0.000 1.135 22 W HN 0.472 nan 8.180 nan 0.000 0.576 23 D N -0.104 120.568 120.400 0.453 0.000 2.529 23 D HA 0.291 4.931 4.640 -0.000 0.000 0.273 23 D C 1.413 177.854 176.300 0.236 0.000 1.197 23 D CA -0.564 53.618 54.000 0.304 0.000 1.070 23 D CB 0.221 41.221 40.800 0.332 0.000 1.134 23 D HN 0.486 nan 8.370 nan 0.000 0.590 24 G N -1.347 107.534 108.800 0.136 0.000 2.470 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 24 G C 0.728 175.515 174.900 -0.188 0.000 1.121 24 G CA 0.545 45.614 45.100 -0.053 0.000 0.766 24 G HN 0.501 nan 8.290 nan 0.000 0.553 25 Y N -0.097 120.275 120.300 0.119 0.000 2.468 25 Y HA 0.370 4.920 4.550 -0.000 0.000 0.268 25 Y C 1.837 177.821 175.900 0.141 0.000 1.177 25 Y CA -0.223 57.941 58.100 0.108 0.000 1.265 25 Y CB 0.412 38.930 38.460 0.096 0.000 1.103 25 Y HN 0.213 nan 8.280 nan 0.000 0.522 26 G N 0.649 109.628 108.800 0.298 0.000 2.182 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 26 G C -0.460 174.747 174.900 0.511 0.000 1.042 26 G CA 0.110 45.428 45.100 0.364 0.000 0.775 26 G HN 0.121 nan 8.290 nan 0.000 0.501 27 V N 2.421 122.587 119.914 0.421 0.000 2.364 27 V HA 0.450 4.570 4.120 -0.000 0.000 0.272 27 V C -1.447 174.700 176.094 0.088 0.000 1.036 27 V CA -1.538 60.894 62.300 0.219 0.000 0.880 27 V CB 1.672 33.565 31.823 0.116 0.000 0.991 27 V HN 0.268 nan 8.190 nan 0.000 0.460 28 P HA 0.207 nan 4.420 nan 0.000 0.282 28 P C -0.706 176.278 177.300 -0.527 0.000 1.274 28 P CA -0.092 62.580 63.100 -0.714 0.000 0.770 28 P CB 0.349 31.412 31.700 -1.062 0.000 0.867 29 H N 4.232 123.119 119.070 -0.305 0.000 2.685 29 H HA 0.329 4.885 4.556 -0.000 0.000 0.286 29 H C 0.212 175.330 175.328 -0.351 0.000 1.102 29 H CA -0.560 55.318 56.048 -0.284 0.000 1.254 29 H CB 0.541 30.254 29.762 -0.083 0.000 1.397 29 H HN 0.323 nan 8.280 nan 0.000 0.473 30 I N 4.193 124.533 120.570 -0.384 0.000 2.304 30 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 30 I C -0.523 175.387 176.117 -0.346 0.000 1.018 30 I CA -0.364 60.779 61.300 -0.261 0.000 1.260 30 I CB 0.284 38.165 38.000 -0.198 0.000 1.390 30 I HN 0.380 nan 8.210 nan 0.000 0.475 31 Y N 4.627 124.936 120.300 0.014 0.000 2.334 31 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 31 Y C 0.707 176.644 175.900 0.062 0.000 0.960 31 Y CA -0.696 57.441 58.100 0.062 0.000 1.164 31 Y CB 1.928 40.449 38.460 0.101 0.000 1.155 31 Y HN 0.590 nan 8.280 nan 0.000 0.478 32 G N 0.672 109.577 108.800 0.175 0.000 2.448 32 G HA2 0.444 4.404 3.960 -0.000 0.000 0.324 32 G HA3 0.444 4.404 3.960 -0.000 0.000 0.324 32 G C 0.448 175.419 174.900 0.119 0.000 1.203 32 G CA -0.861 44.320 45.100 0.136 0.000 0.954 32 G HN 0.630 nan 8.290 nan 0.000 0.480 33 V N -1.608 118.357 119.914 0.086 0.000 3.217 33 V HA 0.234 4.354 4.120 -0.000 0.000 0.264 33 V C 0.379 176.506 176.094 0.055 0.000 1.135 33 V CA 1.287 63.621 62.300 0.056 0.000 1.142 33 V CB -1.405 30.437 31.823 0.032 0.000 0.754 33 V HN 0.748 nan 8.190 nan 0.000 0.484 34 D N -2.534 117.911 120.400 0.075 0.000 2.768 34 D HA 0.648 5.288 4.640 -0.000 0.000 0.327 34 D C 0.799 177.177 176.300 0.130 0.000 1.302 34 D CA -0.036 54.014 54.000 0.083 0.000 0.897 34 D CB 1.052 41.888 40.800 0.061 0.000 1.420 34 D HN 0.061 nan 8.370 nan 0.000 0.494 35 A N -0.558 122.348 122.820 0.144 0.000 1.858 35 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 35 A C -0.634 177.141 177.584 0.318 0.000 1.190 35 A CA 1.888 54.070 52.037 0.241 0.000 0.617 35 A CB -1.833 17.280 19.000 0.187 0.000 0.827 35 A HN 0.587 nan 8.150 nan 0.000 0.443 36 P HA -0.076 nan 4.420 nan 0.000 0.218 36 P C 1.656 179.128 177.300 0.286 0.000 1.148 36 P CA 1.618 64.832 63.100 0.190 0.000 0.822 36 P CB -0.054 31.700 31.700 0.091 0.000 0.784 37 S N -0.388 115.438 115.700 0.212 0.000 2.348 37 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 37 S C 2.073 176.833 174.600 0.268 0.000 1.033 37 S CA 1.441 59.755 58.200 0.189 0.000 1.010 37 S CB -1.103 62.162 63.200 0.108 0.000 0.891 37 S HN 0.138 nan 8.310 nan 0.000 0.442 38 A N 0.733 123.696 122.820 0.239 0.000 1.902 38 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 38 A C 1.860 179.579 177.584 0.224 0.000 1.181 38 A CA 1.424 53.559 52.037 0.164 0.000 0.623 38 A CB -0.937 18.100 19.000 0.061 0.000 0.818 38 A HN 0.468 nan 8.150 nan 0.000 0.443 39 F N -1.832 118.265 119.950 0.245 0.000 2.216 39 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 39 F C 2.160 178.218 175.800 0.429 0.000 1.085 39 F CA 1.583 59.808 58.000 0.375 0.000 1.326 39 F CB -0.621 38.550 39.000 0.285 0.000 1.027 39 F HN 0.468 nan 8.300 nan 0.000 0.497 40 Y N 0.372 120.900 120.300 0.380 0.000 2.133 40 Y HA -0.038 4.512 4.550 -0.000 0.000 0.287 40 Y C 2.537 178.582 175.900 0.243 0.000 1.134 40 Y CA 1.475 59.734 58.100 0.266 0.000 1.133 40 Y CB -0.942 37.641 38.460 0.204 0.000 0.987 40 Y HN -0.009 nan 8.280 nan 0.000 0.502 41 G N -0.261 108.783 108.800 0.407 0.000 2.513 41 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.219 41 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.219 41 G C 1.543 176.578 174.900 0.225 0.000 1.160 41 G CA 1.300 46.550 45.100 0.250 0.000 0.767 41 G HN 0.534 nan 8.290 nan 0.000 0.571 42 Y N 2.220 122.562 120.300 0.069 0.000 2.165 42 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 42 Y C 2.816 178.721 175.900 0.008 0.000 1.155 42 Y CA 1.035 59.176 58.100 0.068 0.000 1.164 42 Y CB -0.813 37.715 38.460 0.114 0.000 0.978 42 Y HN 0.130 nan 8.280 nan 0.000 0.513 43 G N -0.420 108.275 108.800 -0.176 0.000 2.418 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 43 G C 1.712 176.372 174.900 -0.401 0.000 1.158 43 G CA 0.705 45.307 45.100 -0.829 0.000 0.771 43 G HN 0.609 nan 8.290 nan 0.000 0.545 44 W N 1.879 122.966 121.300 -0.355 0.000 2.333 44 W HA -0.089 4.571 4.660 -0.000 0.000 0.316 44 W C 2.554 178.990 176.519 -0.138 0.000 1.215 44 W CA 2.266 59.496 57.345 -0.191 0.000 1.278 44 W CB -0.694 28.716 29.460 -0.083 0.000 1.154 44 W HN 0.320 nan 8.180 nan 0.000 0.486 45 A N 0.916 123.913 122.820 0.296 0.000 1.883 45 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 45 A C 1.998 179.631 177.584 0.081 0.000 1.186 45 A CA 2.168 54.377 52.037 0.287 0.000 0.624 45 A CB -1.201 17.831 19.000 0.053 0.000 0.822 45 A HN 0.553 nan 8.150 nan 0.000 0.444 46 Q N -0.870 118.890 119.800 -0.067 0.000 2.124 46 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 46 Q C 2.419 178.301 176.000 -0.197 0.000 0.977 46 Q CA 1.356 57.101 55.803 -0.096 0.000 0.850 46 Q CB -0.372 28.259 28.738 -0.178 0.000 0.901 46 Q HN 0.706 nan 8.270 nan 0.000 0.429 47 A N 1.342 123.934 122.820 -0.381 0.000 1.930 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 47 A C 2.052 179.147 177.584 -0.815 0.000 1.175 47 A CA 1.489 53.215 52.037 -0.517 0.000 0.627 47 A CB -0.452 18.235 19.000 -0.523 0.000 0.815 47 A HN 0.258 nan 8.150 nan 0.000 0.443 48 R N 0.010 119.834 120.500 -1.127 0.000 2.070 48 R HA -0.095 4.245 4.340 -0.000 0.000 0.233 48 R C 2.110 178.134 176.300 -0.459 0.000 1.137 48 R CA 2.237 57.682 56.100 -1.092 0.000 0.945 48 R CB -0.412 29.489 30.300 -0.665 0.000 0.845 48 R HN 0.413 nan 8.270 nan 0.000 0.430 49 S N -0.712 114.836 115.700 -0.254 0.000 2.414 49 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 49 S C 0.731 174.982 174.600 -0.582 0.000 1.022 49 S CA 0.674 58.695 58.200 -0.298 0.000 0.958 49 S CB 0.085 63.245 63.200 -0.067 0.000 0.797 49 S HN 0.502 nan 8.310 nan 0.000 0.493 50 H N -0.994 117.988 119.070 -0.147 0.000 3.297 50 H HA 0.257 4.813 4.556 -0.000 0.000 0.254 50 H C 1.839 177.059 175.328 -0.179 0.000 1.192 50 H CA 0.298 56.266 56.048 -0.134 0.000 1.058 50 H CB -0.044 29.659 29.762 -0.100 0.000 1.777 50 H HN 0.379 nan 8.280 nan 0.000 0.696 51 G N 1.543 110.250 108.800 -0.155 0.000 2.556 51 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 51 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 51 G C 1.332 176.151 174.900 -0.135 0.000 1.156 51 G CA 1.346 46.340 45.100 -0.178 0.000 0.766 51 G HN 0.266 nan 8.290 nan 0.000 0.583 52 D N 0.405 120.743 120.400 -0.102 0.000 2.092 52 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 52 D C 2.404 178.638 176.300 -0.109 0.000 0.994 52 D CA 1.096 55.042 54.000 -0.090 0.000 0.828 52 D CB -0.509 40.244 40.800 -0.079 0.000 0.963 52 D HN 0.457 nan 8.370 nan 0.000 0.450 53 N N -0.190 118.453 118.700 -0.095 0.000 2.270 53 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 53 N C 2.013 177.429 175.510 -0.158 0.000 1.016 53 N CA 0.121 53.108 53.050 -0.106 0.000 0.870 53 N CB 0.195 38.651 38.487 -0.052 0.000 0.979 53 N HN 0.094 nan 8.380 nan 0.000 0.431 54 I N 1.108 121.552 120.570 -0.210 0.000 2.163 54 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 54 I C 1.977 177.802 176.117 -0.487 0.000 1.085 54 I CA 1.147 62.196 61.300 -0.418 0.000 1.347 54 I CB -0.178 37.551 38.000 -0.451 0.000 1.044 54 I HN 0.178 nan 8.210 nan 0.000 0.408 55 L N 0.001 121.059 121.223 -0.274 0.000 2.017 55 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 55 L C 2.750 179.689 176.870 0.116 0.000 1.073 55 L CA 1.274 56.060 54.840 -0.090 0.000 0.745 55 L CB -0.551 41.493 42.059 -0.025 0.000 0.894 55 L HN 0.202 nan 8.230 nan 0.000 0.432 56 R N 0.570 121.080 120.500 0.016 0.000 2.091 56 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 56 R C 2.181 178.560 176.300 0.131 0.000 1.136 56 R CA 1.561 57.613 56.100 -0.079 0.000 0.959 56 R CB -0.405 29.627 30.300 -0.447 0.000 0.856 56 R HN 0.252 nan 8.270 nan 0.000 0.437 57 L N -1.016 120.243 121.223 0.060 0.000 2.027 57 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 57 L C 2.239 179.313 176.870 0.340 0.000 1.074 57 L CA 1.473 56.393 54.840 0.133 0.000 0.745 57 L CB -0.594 41.397 42.059 -0.113 0.000 0.898 57 L HN 0.305 nan 8.230 nan 0.000 0.433 58 Y N -0.071 120.270 120.300 0.069 0.000 2.165 58 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 58 Y C 2.607 178.632 175.900 0.209 0.000 1.155 58 Y CA 0.391 58.574 58.100 0.139 0.000 1.164 58 Y CB -0.603 37.923 38.460 0.109 0.000 0.978 58 Y HN 0.261 nan 8.280 nan 0.000 0.513 59 G N 0.085 109.185 108.800 0.501 0.000 2.446 59 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 59 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 59 G C 1.332 176.411 174.900 0.298 0.000 1.168 59 G CA 1.126 46.520 45.100 0.490 0.000 0.771 59 G HN 0.401 nan 8.290 nan 0.000 0.551 60 E N 0.504 120.963 120.200 0.432 0.000 2.077 60 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 60 E C 2.825 179.538 176.600 0.187 0.000 0.989 60 E CA 0.852 57.446 56.400 0.323 0.000 0.800 60 E CB -0.172 29.750 29.700 0.370 0.000 0.746 60 E HN 0.428 nan 8.360 nan 0.000 0.452 61 A N 1.021 123.966 122.820 0.208 0.000 2.167 61 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 61 A C 1.839 179.448 177.584 0.041 0.000 1.151 61 A CA 0.383 52.499 52.037 0.131 0.000 0.735 61 A CB -0.161 18.956 19.000 0.195 0.000 0.802 61 A HN 0.046 nan 8.150 nan 0.000 0.467 62 R N -1.062 119.459 120.500 0.036 0.000 2.307 62 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 62 R C 1.310 177.557 176.300 -0.087 0.000 1.000 62 R CA 0.563 56.643 56.100 -0.033 0.000 1.023 62 R CB -0.171 30.106 30.300 -0.039 0.000 0.908 62 R HN 0.658 nan 8.270 nan 0.000 0.473 63 G N 1.342 110.100 108.800 -0.071 0.000 2.143 63 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 63 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 63 G C 0.605 175.400 174.900 -0.175 0.000 0.991 63 G CA 0.233 45.276 45.100 -0.095 0.000 0.689 63 G HN 0.188 nan 8.290 nan 0.000 0.522 64 K N 0.267 120.484 120.400 -0.305 0.000 2.373 64 K HA 0.258 4.578 4.320 -0.000 0.000 0.202 64 K C 2.317 178.508 176.600 -0.682 0.000 1.025 64 K CA 0.600 56.481 56.287 -0.677 0.000 1.115 64 K CB 0.252 31.959 32.500 -1.321 0.000 0.858 64 K HN 0.364 nan 8.250 nan 0.000 0.525 65 G N 1.985 110.666 108.800 -0.198 0.000 2.553 65 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 65 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 65 G C 1.596 176.544 174.900 0.079 0.000 1.195 65 G CA 1.425 46.599 45.100 0.122 0.000 0.779 65 G HN 0.352 nan 8.290 nan 0.000 0.577 66 A N 0.363 123.222 122.820 0.065 0.000 1.940 66 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 66 A C 2.205 179.771 177.584 -0.030 0.000 1.176 66 A CA 2.167 54.246 52.037 0.071 0.000 0.631 66 A CB -0.416 18.611 19.000 0.046 0.000 0.814 66 A HN 0.558 nan 8.150 nan 0.000 0.446 67 E N -1.662 118.432 120.200 -0.176 0.000 2.076 67 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 67 E C 1.684 178.191 176.600 -0.155 0.000 0.979 67 E CA 0.896 57.187 56.400 -0.180 0.000 0.807 67 E CB -0.196 29.351 29.700 -0.255 0.000 0.761 67 E HN 0.651 nan 8.360 nan 0.000 0.454 68 Y N -1.238 118.743 120.300 -0.532 0.000 2.314 68 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 68 Y C 1.353 176.739 175.900 -0.857 0.000 1.129 68 Y CA 0.510 58.029 58.100 -0.969 0.000 1.201 68 Y CB -0.046 37.244 38.460 -1.951 0.000 0.999 68 Y HN 0.313 nan 8.280 nan 0.000 0.541 69 W N -0.814 120.479 121.300 -0.012 0.000 2.055 69 W HA 0.506 5.166 4.660 -0.000 0.000 0.293 69 W C 0.917 177.466 176.519 0.049 0.000 0.886 69 W CA 0.265 57.542 57.345 -0.113 0.000 1.384 69 W CB -0.199 28.910 29.460 -0.585 0.000 1.068 69 W HN 0.110 nan 8.180 nan 0.000 0.513 70 G N 1.854 110.786 108.800 0.220 0.000 2.750 70 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 70 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 70 G C -1.274 173.776 174.900 0.250 0.000 1.367 70 G CA -0.269 44.949 45.100 0.197 0.000 0.871 70 G HN -0.152 nan 8.290 nan 0.000 0.560 71 P HA -0.101 nan 4.420 nan 0.000 0.218 71 P C 1.192 178.566 177.300 0.123 0.000 1.152 71 P CA 1.953 65.128 63.100 0.124 0.000 0.857 71 P CB -0.102 31.647 31.700 0.082 0.000 0.787 72 D N -2.666 117.827 120.400 0.154 0.000 2.309 72 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 72 D C 1.070 177.267 176.300 -0.171 0.000 0.968 72 D CA 1.132 55.124 54.000 -0.014 0.000 0.882 72 D CB -0.417 40.354 40.800 -0.048 0.000 0.918 72 D HN 0.372 nan 8.370 nan 0.000 0.503 73 Y N -0.235 120.128 120.300 0.105 0.000 2.500 73 Y HA 0.190 4.739 4.550 -0.000 0.000 0.246 73 Y C 1.956 177.915 175.900 0.098 0.000 1.146 73 Y CA -0.402 57.775 58.100 0.129 0.000 1.230 73 Y CB 0.421 39.028 38.460 0.244 0.000 1.214 73 Y HN -0.111 nan 8.280 nan 0.000 0.526 74 E N 0.277 120.586 120.200 0.182 0.000 2.106 74 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 74 E C 1.585 178.241 176.600 0.093 0.000 0.984 74 E CA 1.223 57.694 56.400 0.119 0.000 0.806 74 E CB 0.311 30.063 29.700 0.085 0.000 0.750 74 E HN 0.341 nan 8.360 nan 0.000 0.458 75 Q N -0.413 119.430 119.800 0.072 0.000 2.163 75 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 75 Q C 2.174 178.239 176.000 0.107 0.000 0.954 75 Q CA 1.210 57.053 55.803 0.066 0.000 0.851 75 Q CB -0.287 28.463 28.738 0.019 0.000 0.928 75 Q HN 0.228 nan 8.270 nan 0.000 0.459 76 T N 0.892 115.508 114.554 0.103 0.000 2.867 76 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 76 T C 1.816 176.629 174.700 0.187 0.000 1.057 76 T CA 1.612 63.810 62.100 0.163 0.000 1.136 76 T CB -0.107 68.844 68.868 0.138 0.000 0.874 76 T HN 0.301 nan 8.240 nan 0.000 0.466 77 T N 1.628 116.269 114.554 0.144 0.000 2.708 77 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 77 T C 2.130 176.865 174.700 0.059 0.000 1.037 77 T CA 0.992 63.143 62.100 0.085 0.000 1.146 77 T CB -0.462 68.443 68.868 0.062 0.000 0.865 77 T HN 0.142 nan 8.240 nan 0.000 0.435 78 V N 0.831 120.796 119.914 0.085 0.000 2.343 78 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 78 V C 2.006 178.162 176.094 0.104 0.000 1.051 78 V CA 1.431 63.776 62.300 0.074 0.000 1.036 78 V CB -0.635 31.239 31.823 0.086 0.000 0.654 78 V HN 0.683 nan 8.190 nan 0.000 0.451 79 W N 0.240 121.517 121.300 -0.038 0.000 2.358 79 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 79 W C 1.962 178.400 176.519 -0.134 0.000 1.208 79 W CA 1.492 58.807 57.345 -0.050 0.000 1.274 79 W CB -0.051 29.399 29.460 -0.016 0.000 1.138 79 W HN 0.251 nan 8.180 nan 0.000 0.515 80 L N 0.112 121.243 121.223 -0.153 0.000 2.209 80 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 80 L C 2.567 179.221 176.870 -0.362 0.000 1.094 80 L CA 0.406 55.019 54.840 -0.378 0.000 0.790 80 L CB -0.838 41.118 42.059 -0.171 0.000 0.932 80 L HN -0.045 nan 8.230 nan 0.000 0.447 81 L N -0.717 120.379 121.223 -0.213 0.000 2.023 81 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 81 L C 2.606 179.348 176.870 -0.213 0.000 1.073 81 L CA 1.409 56.140 54.840 -0.182 0.000 0.745 81 L CB -0.911 41.082 42.059 -0.109 0.000 0.900 81 L HN 0.199 nan 8.230 nan 0.000 0.435 82 T N -0.294 114.140 114.554 -0.199 0.000 2.760 82 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 82 T C 1.269 175.796 174.700 -0.288 0.000 1.047 82 T CA 1.736 63.719 62.100 -0.194 0.000 1.139 82 T CB -0.400 68.387 68.868 -0.135 0.000 0.855 82 T HN 0.373 nan 8.240 nan 0.000 0.471 83 N N -0.308 118.103 118.700 -0.483 0.000 2.230 83 N HA 0.335 5.075 4.740 -0.000 0.000 0.202 83 N C 1.031 176.247 175.510 -0.490 0.000 1.119 83 N CA 0.186 52.885 53.050 -0.584 0.000 0.851 83 N CB 0.517 38.309 38.487 -1.159 0.000 0.990 83 N HN 0.358 nan 8.380 nan 0.000 0.497 84 G N 0.401 108.985 108.800 -0.359 0.000 2.283 84 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 84 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 84 G C 0.929 175.667 174.900 -0.269 0.000 1.029 84 G CA 0.552 45.501 45.100 -0.251 0.000 0.840 84 G HN 0.206 nan 8.290 nan 0.000 0.505 85 V N 0.624 120.309 119.914 -0.381 0.000 2.261 85 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 85 V C 0.972 176.965 176.094 -0.168 0.000 1.047 85 V CA 2.696 64.803 62.300 -0.323 0.000 1.015 85 V CB -0.857 30.639 31.823 -0.546 0.000 0.642 85 V HN 0.431 nan 8.190 nan 0.000 0.446 86 P HA -0.171 nan 4.420 nan 0.000 0.215 86 P C 1.660 178.899 177.300 -0.102 0.000 1.157 86 P CA 1.513 64.549 63.100 -0.106 0.000 0.868 86 P CB 0.069 31.709 31.700 -0.100 0.000 0.788 87 E N -0.326 119.807 120.200 -0.113 0.000 2.051 87 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 87 E C 2.300 178.825 176.600 -0.126 0.000 0.991 87 E CA 0.918 57.261 56.400 -0.096 0.000 0.799 87 E CB -0.230 29.418 29.700 -0.087 0.000 0.748 87 E HN -0.064 nan 8.360 nan 0.000 0.449 88 R N -0.159 120.218 120.500 -0.205 0.000 2.127 88 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 88 R C 2.095 178.106 176.300 -0.481 0.000 1.134 88 R CA 1.266 57.142 56.100 -0.372 0.000 0.975 88 R CB -0.208 29.774 30.300 -0.530 0.000 0.865 88 R HN 0.212 nan 8.270 nan 0.000 0.447 89 A N 0.385 123.021 122.820 -0.307 0.000 1.930 89 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 89 A C 1.975 179.584 177.584 0.043 0.000 1.175 89 A CA 0.948 52.898 52.037 -0.145 0.000 0.627 89 A CB -0.288 18.685 19.000 -0.044 0.000 0.815 89 A HN 0.326 nan 8.150 nan 0.000 0.443 90 Q N -0.035 119.777 119.800 0.020 0.000 2.096 90 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 90 Q C 2.138 178.238 176.000 0.167 0.000 0.982 90 Q CA 2.004 57.871 55.803 0.107 0.000 0.850 90 Q CB -0.514 28.254 28.738 0.050 0.000 0.901 90 Q HN 0.840 nan 8.270 nan 0.000 0.422 91 Q N -0.874 118.979 119.800 0.089 0.000 2.050 91 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 91 Q C 1.902 178.062 176.000 0.267 0.000 0.980 91 Q CA 1.309 57.193 55.803 0.135 0.000 0.840 91 Q CB -0.177 28.615 28.738 0.089 0.000 0.898 91 Q HN 0.402 nan 8.270 nan 0.000 0.424 92 W N -0.416 120.897 121.300 0.021 0.000 2.402 92 W HA -0.148 4.512 4.660 -0.000 0.000 0.286 92 W C 2.107 178.663 176.519 0.062 0.000 1.221 92 W CA 0.415 57.768 57.345 0.012 0.000 1.257 92 W CB -0.968 28.479 29.460 -0.022 0.000 1.120 92 W HN 0.255 nan 8.180 nan 0.000 0.551 93 Y N 1.108 121.549 120.300 0.236 0.000 2.133 93 Y HA -0.097 4.453 4.550 -0.000 0.000 0.287 93 Y C 2.400 178.364 175.900 0.108 0.000 1.134 93 Y CA 2.559 60.748 58.100 0.149 0.000 1.133 93 Y CB -0.948 37.575 38.460 0.105 0.000 0.987 93 Y HN -0.136 nan 8.280 nan 0.000 0.502 94 A N 0.274 123.067 122.820 -0.046 0.000 1.978 94 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 94 A C 1.994 179.516 177.584 -0.103 0.000 1.170 94 A CA 1.942 53.900 52.037 -0.130 0.000 0.636 94 A CB -0.703 18.306 19.000 0.015 0.000 0.810 94 A HN 0.722 nan 8.150 nan 0.000 0.448 95 Q N -0.241 119.548 119.800 -0.019 0.000 2.444 95 Q HA 0.025 4.365 4.340 -0.000 0.000 0.206 95 Q C 0.099 176.064 176.000 -0.059 0.000 0.948 95 Q CA -0.050 55.739 55.803 -0.025 0.000 0.946 95 Q CB 0.103 28.847 28.738 0.010 0.000 1.027 95 Q HN 0.589 nan 8.270 nan 0.000 0.513 96 Q N 1.065 120.821 119.800 -0.074 0.000 2.454 96 Q HA 0.053 4.393 4.340 -0.000 0.000 0.247 96 Q C 0.238 176.210 176.000 -0.046 0.000 1.028 96 Q CA 0.113 55.894 55.803 -0.037 0.000 0.910 96 Q CB 0.818 29.556 28.738 -0.001 0.000 1.276 96 Q HN 0.232 nan 8.270 nan 0.000 0.489 97 S N 1.051 116.747 115.700 -0.007 0.000 2.562 97 S HA 0.105 4.575 4.470 -0.000 0.000 0.281 97 S C -1.745 172.855 174.600 -0.001 0.000 1.333 97 S CA -1.018 57.178 58.200 -0.007 0.000 1.052 97 S CB 0.704 63.906 63.200 0.003 0.000 0.884 97 S HN 0.292 nan 8.310 nan 0.000 0.506 98 P HA -0.144 nan 4.420 nan 0.000 0.216 98 P C 0.768 178.059 177.300 -0.015 0.000 1.157 98 P CA 1.505 64.588 63.100 -0.028 0.000 0.880 98 P CB -0.014 31.673 31.700 -0.021 0.000 0.791 99 D N -1.995 118.411 120.400 0.009 0.000 2.097 99 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 99 D C 1.715 178.011 176.300 -0.006 0.000 0.984 99 D CA 0.970 54.976 54.000 0.010 0.000 0.826 99 D CB -0.953 39.867 40.800 0.034 0.000 0.973 99 D HN 0.102 nan 8.370 nan 0.000 0.460 100 F N 1.367 121.253 119.950 -0.107 0.000 2.163 100 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 100 F C 2.380 178.100 175.800 -0.133 0.000 1.094 100 F CA 1.013 58.925 58.000 -0.147 0.000 1.290 100 F CB -0.037 38.900 39.000 -0.106 0.000 1.017 100 F HN -0.223 nan 8.300 nan 0.000 0.483 101 R N 0.427 120.900 120.500 -0.046 0.000 2.105 101 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 101 R C 2.242 178.492 176.300 -0.083 0.000 1.135 101 R CA 1.486 57.534 56.100 -0.086 0.000 0.967 101 R CB -0.610 29.589 30.300 -0.169 0.000 0.861 101 R HN 0.320 nan 8.270 nan 0.000 0.442 102 A N 1.089 123.847 122.820 -0.103 0.000 1.933 102 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 102 A C 1.731 179.218 177.584 -0.162 0.000 1.175 102 A CA 1.570 53.562 52.037 -0.076 0.000 0.628 102 A CB -0.541 18.427 19.000 -0.052 0.000 0.814 102 A HN 0.440 nan 8.150 nan 0.000 0.444 103 N N 0.325 118.772 118.700 -0.421 0.000 2.084 103 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 103 N C 1.647 176.836 175.510 -0.534 0.000 1.030 103 N CA 1.483 54.046 53.050 -0.812 0.000 0.849 103 N CB -0.564 36.843 38.487 -1.800 0.000 1.012 103 N HN 0.515 nan 8.380 nan 0.000 0.423 104 L N 1.032 121.977 121.223 -0.464 0.000 2.017 104 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 104 L C 1.727 178.682 176.870 0.142 0.000 1.073 104 L CA 1.147 55.933 54.840 -0.090 0.000 0.745 104 L CB -0.417 41.631 42.059 -0.019 0.000 0.894 104 L HN 0.055 nan 8.230 nan 0.000 0.432 105 D N 0.168 120.645 120.400 0.128 0.000 2.149 105 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 105 D C 2.197 178.618 176.300 0.202 0.000 0.990 105 D CA 1.534 55.635 54.000 0.168 0.000 0.839 105 D CB -0.042 40.852 40.800 0.157 0.000 0.948 105 D HN 0.361 nan 8.370 nan 0.000 0.460 106 A N 0.681 123.626 122.820 0.208 0.000 1.855 106 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 106 A C 2.132 179.959 177.584 0.405 0.000 1.191 106 A CA 0.990 53.218 52.037 0.318 0.000 0.613 106 A CB -1.126 18.051 19.000 0.295 0.000 0.829 106 A HN 0.212 nan 8.150 nan 0.000 0.442 107 F N 1.125 121.243 119.950 0.279 0.000 2.087 107 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 107 F C 2.538 178.439 175.800 0.167 0.000 1.100 107 F CA 1.721 59.879 58.000 0.262 0.000 1.226 107 F CB -0.430 38.760 39.000 0.317 0.000 0.983 107 F HN 0.249 nan 8.300 nan 0.000 0.479 108 A N 0.068 123.068 122.820 0.300 0.000 1.933 108 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 108 A C 2.370 179.998 177.584 0.072 0.000 1.175 108 A CA 1.640 53.777 52.037 0.167 0.000 0.628 108 A CB -1.538 17.579 19.000 0.194 0.000 0.814 108 A HN 0.528 nan 8.150 nan 0.000 0.444 109 A N -0.386 122.522 122.820 0.147 0.000 1.933 109 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 109 A C 2.377 179.999 177.584 0.063 0.000 1.175 109 A CA 1.875 54.034 52.037 0.203 0.000 0.628 109 A CB -1.326 17.896 19.000 0.371 0.000 0.814 109 A HN 0.703 nan 8.150 nan 0.000 0.444 110 G N 0.255 108.905 108.800 -0.250 0.000 2.446 110 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 110 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 110 G C 1.526 176.228 174.900 -0.330 0.000 1.168 110 G CA 1.164 45.832 45.100 -0.720 0.000 0.771 110 G HN 0.490 nan 8.290 nan 0.000 0.551 111 I N 1.050 121.438 120.570 -0.305 0.000 2.127 111 I HA -0.208 3.962 4.170 -0.000 0.000 0.241 111 I C 2.585 178.629 176.117 -0.121 0.000 1.075 111 I CA 1.151 62.305 61.300 -0.244 0.000 1.334 111 I CB -0.388 37.472 38.000 -0.233 0.000 1.040 111 I HN 0.080 nan 8.210 nan 0.000 0.405 112 N N 1.252 119.921 118.700 -0.052 0.000 2.104 112 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 112 N C 1.869 177.383 175.510 0.006 0.000 1.024 112 N CA 1.789 54.837 53.050 -0.003 0.000 0.853 112 N CB -0.473 38.042 38.487 0.046 0.000 1.008 112 N HN 0.406 nan 8.380 nan 0.000 0.424 113 A N 0.222 123.078 122.820 0.060 0.000 1.898 113 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 113 A C 2.181 179.753 177.584 -0.020 0.000 1.181 113 A CA 1.072 53.214 52.037 0.174 0.000 0.620 113 A CB -1.029 18.244 19.000 0.456 0.000 0.819 113 A HN 0.401 nan 8.150 nan 0.000 0.442 114 Y N 0.735 120.753 120.300 -0.470 0.000 2.097 114 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 114 Y C 2.647 178.218 175.900 -0.549 0.000 1.152 114 Y CA 1.698 59.124 58.100 -1.122 0.000 1.136 114 Y CB -0.497 37.170 38.460 -1.321 0.000 0.975 114 Y HN 0.304 nan 8.280 nan 0.000 0.498 115 A N -0.015 122.658 122.820 -0.244 0.000 1.972 115 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 115 A C 2.227 179.687 177.584 -0.207 0.000 1.169 115 A CA 1.807 53.731 52.037 -0.188 0.000 0.635 115 A CB -0.706 18.248 19.000 -0.076 0.000 0.810 115 A HN 0.599 nan 8.150 nan 0.000 0.446 116 Q N -1.091 118.618 119.800 -0.152 0.000 2.096 116 Q HA -0.116 4.224 4.340 -0.000 0.000 0.197 116 Q C 2.004 177.939 176.000 -0.108 0.000 0.964 116 Q CA 1.144 56.895 55.803 -0.087 0.000 0.838 116 Q CB -0.179 28.552 28.738 -0.012 0.000 0.906 116 Q HN 0.613 nan 8.270 nan 0.000 0.444 117 Q N 0.294 120.004 119.800 -0.149 0.000 2.378 117 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 117 Q C -0.031 175.821 176.000 -0.247 0.000 0.954 117 Q CA 0.654 56.386 55.803 -0.118 0.000 0.901 117 Q CB 0.369 29.140 28.738 0.055 0.000 0.981 117 Q HN 0.355 nan 8.270 nan 0.000 0.483 118 N N 0.136 118.568 118.700 -0.446 0.000 2.703 118 N HA 0.137 4.877 4.740 -0.000 0.000 0.283 118 N C -2.263 173.059 175.510 -0.313 0.000 1.851 118 N CA -0.861 51.913 53.050 -0.460 0.000 0.826 118 N CB 1.455 39.416 38.487 -0.876 0.000 1.239 118 N HN 0.059 nan 8.380 nan 0.000 0.495 119 P HA -0.115 nan 4.420 nan 0.000 0.223 119 P C 0.876 178.119 177.300 -0.095 0.000 1.151 119 P CA 1.149 64.173 63.100 -0.127 0.000 0.787 119 P CB 0.295 31.940 31.700 -0.091 0.000 0.788 120 D N 0.222 120.566 120.400 -0.093 0.000 2.178 120 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 120 D C 1.076 177.343 176.300 -0.055 0.000 0.980 120 D CA 0.973 54.933 54.000 -0.065 0.000 0.842 120 D CB -1.117 39.648 40.800 -0.059 0.000 0.948 120 D HN 0.090 nan 8.370 nan 0.000 0.472 121 D N 0.003 120.367 120.400 -0.060 0.000 2.371 121 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 121 D C 0.375 176.670 176.300 -0.007 0.000 0.986 121 D CA 0.250 54.241 54.000 -0.015 0.000 0.899 121 D CB 0.365 41.201 40.800 0.060 0.000 0.902 121 D HN 0.297 nan 8.370 nan 0.000 0.530 122 I N 0.726 121.279 120.570 -0.028 0.000 2.339 122 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 122 I C 0.638 176.737 176.117 -0.030 0.000 0.994 122 I CA -0.808 60.475 61.300 -0.027 0.000 1.191 122 I CB 1.187 39.166 38.000 -0.035 0.000 1.343 122 I HN -0.269 nan 8.210 nan 0.000 0.458 123 S N 8.074 123.757 115.700 -0.029 0.000 2.537 123 S HA 0.140 4.610 4.470 -0.000 0.000 0.286 123 S C -1.255 173.338 174.600 -0.011 0.000 1.299 123 S CA -0.657 57.529 58.200 -0.024 0.000 1.067 123 S CB 0.698 63.879 63.200 -0.031 0.000 0.864 123 S HN 0.392 nan 8.310 nan 0.000 0.494 124 P HA -0.136 nan 4.420 nan 0.000 0.218 124 P C 0.728 178.039 177.300 0.019 0.000 1.152 124 P CA 1.185 64.283 63.100 -0.004 0.000 0.857 124 P CB 0.092 31.791 31.700 -0.002 0.000 0.787 125 D N -1.626 118.806 120.400 0.053 0.000 2.317 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 125 D C 1.419 177.880 176.300 0.268 0.000 0.966 125 D CA 0.648 54.738 54.000 0.150 0.000 0.876 125 D CB 0.001 40.891 40.800 0.151 0.000 0.927 125 D HN 0.089 nan 8.370 nan 0.000 0.519 126 V N -3.004 116.999 119.914 0.149 0.000 3.578 126 V HA 0.285 4.405 4.120 -0.000 0.000 0.290 126 V C 1.813 177.917 176.094 0.017 0.000 1.376 126 V CA -0.182 62.223 62.300 0.175 0.000 1.083 126 V CB -0.019 31.879 31.823 0.124 0.000 0.911 126 V HN -0.112 nan 8.190 nan 0.000 0.433 127 R N 1.973 122.456 120.500 -0.029 0.000 2.105 127 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 127 R C 2.379 178.600 176.300 -0.132 0.000 1.135 127 R CA 2.141 58.200 56.100 -0.068 0.000 0.967 127 R CB -0.392 29.873 30.300 -0.059 0.000 0.861 127 R HN 0.867 nan 8.270 nan 0.000 0.442 128 Q N 0.388 120.053 119.800 -0.225 0.000 2.364 128 Q HA -0.067 4.273 4.340 -0.000 0.000 0.209 128 Q C 1.690 177.407 176.000 -0.472 0.000 0.977 128 Q CA 1.277 56.860 55.803 -0.366 0.000 0.885 128 Q CB -0.081 28.334 28.738 -0.538 0.000 0.941 128 Q HN 0.159 nan 8.270 nan 0.000 0.464 129 V N 1.192 120.865 119.914 -0.401 0.000 2.548 129 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 129 V C 1.445 177.512 176.094 -0.045 0.000 1.055 129 V CA 0.704 62.881 62.300 -0.206 0.000 1.065 129 V CB -0.438 31.395 31.823 0.017 0.000 0.681 129 V HN 0.253 nan 8.190 nan 0.000 0.462 130 L N 2.117 123.308 121.223 -0.052 0.000 2.461 130 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 130 L C -1.561 175.299 176.870 -0.017 0.000 1.197 130 L CA -1.162 53.669 54.840 -0.016 0.000 0.836 130 L CB -0.183 41.859 42.059 -0.027 0.000 1.105 130 L HN 0.167 nan 8.230 nan 0.000 0.477 131 P HA 0.192 nan 4.420 nan 0.000 0.276 131 P C -0.966 176.366 177.300 0.054 0.000 1.244 131 P CA -0.379 62.737 63.100 0.027 0.000 0.801 131 P CB 1.285 33.002 31.700 0.029 0.000 1.006 132 V N -1.096 118.866 119.914 0.080 0.000 2.713 132 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 132 V C 0.129 176.272 176.094 0.081 0.000 1.052 132 V CA -0.685 61.690 62.300 0.126 0.000 0.967 132 V CB 1.089 33.071 31.823 0.266 0.000 1.019 132 V HN 0.778 nan 8.190 nan 0.000 0.459 133 S N 1.768 117.487 115.700 0.031 0.000 2.648 133 S HA 0.675 5.145 4.470 -0.000 0.000 0.305 133 S C 1.222 175.770 174.600 -0.086 0.000 1.094 133 S CA -0.112 58.058 58.200 -0.051 0.000 0.983 133 S CB 1.183 64.298 63.200 -0.141 0.000 1.101 133 S HN 1.630 nan 8.310 nan 0.000 0.514 134 G N 1.040 109.758 108.800 -0.137 0.000 2.597 134 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 134 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 134 G C 1.470 176.200 174.900 -0.284 0.000 1.135 134 G CA 1.246 46.261 45.100 -0.142 0.000 0.759 134 G HN 1.226 nan 8.290 nan 0.000 0.595 135 A N 0.683 123.133 122.820 -0.618 0.000 1.930 135 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 135 A C 2.104 179.591 177.584 -0.161 0.000 1.175 135 A CA 1.986 53.813 52.037 -0.351 0.000 0.627 135 A CB -0.375 18.403 19.000 -0.370 0.000 0.815 135 A HN 0.318 nan 8.150 nan 0.000 0.443 136 D N 0.102 120.387 120.400 -0.191 0.000 2.116 136 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 136 D C 2.105 178.125 176.300 -0.468 0.000 0.998 136 D CA 1.790 55.630 54.000 -0.267 0.000 0.836 136 D CB -0.547 40.127 40.800 -0.210 0.000 0.951 136 D HN 0.244 nan 8.370 nan 0.000 0.449 137 V N 0.993 120.700 119.914 -0.345 0.000 2.332 137 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 137 V C 2.727 178.813 176.094 -0.014 0.000 1.055 137 V CA 1.109 63.284 62.300 -0.208 0.000 1.038 137 V CB -0.557 31.331 31.823 0.109 0.000 0.651 137 V HN 0.050 nan 8.190 nan 0.000 0.450 138 V N 0.328 120.284 119.914 0.070 0.000 2.358 138 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 138 V C 2.714 178.915 176.094 0.179 0.000 1.047 138 V CA 1.889 64.310 62.300 0.202 0.000 1.035 138 V CB -1.123 30.883 31.823 0.305 0.000 0.658 138 V HN 0.553 nan 8.190 nan 0.000 0.452 139 A N -0.413 122.447 122.820 0.067 0.000 1.933 139 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 139 A C 2.110 179.755 177.584 0.101 0.000 1.175 139 A CA 2.283 54.360 52.037 0.065 0.000 0.628 139 A CB -0.758 18.239 19.000 -0.005 0.000 0.814 139 A HN 0.751 nan 8.150 nan 0.000 0.444 140 H N 0.000 119.063 119.070 -0.012 0.000 2.299 140 H HA 0.111 4.667 4.556 -0.000 0.000 0.302 140 H C 2.168 177.598 175.328 0.169 0.000 1.078 140 H CA 1.893 57.992 56.048 0.086 0.000 1.323 140 H CB -0.427 29.416 29.762 0.134 0.000 1.381 140 H HN 0.340 nan 8.280 nan 0.000 0.498 141 A N -0.085 122.747 122.820 0.019 0.000 1.948 141 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 141 A C 2.292 179.985 177.584 0.182 0.000 1.177 141 A CA 2.217 54.295 52.037 0.068 0.000 0.636 141 A CB -1.081 18.034 19.000 0.192 0.000 0.815 141 A HN 0.751 nan 8.150 nan 0.000 0.449 142 H N 0.027 119.180 119.070 0.139 0.000 2.333 142 H HA -0.087 4.469 4.556 -0.000 0.000 0.302 142 H C 2.146 177.576 175.328 0.170 0.000 1.075 142 H CA 1.956 58.112 56.048 0.180 0.000 1.348 142 H CB -0.338 29.396 29.762 -0.047 0.000 1.393 142 H HN 0.494 nan 8.280 nan 0.000 0.509 143 R N -0.213 120.246 120.500 -0.069 0.000 2.096 143 R HA -0.148 4.191 4.340 -0.000 0.000 0.240 143 R C 2.170 178.505 176.300 0.057 0.000 1.139 143 R CA 1.944 58.033 56.100 -0.017 0.000 0.952 143 R CB -0.664 29.652 30.300 0.026 0.000 0.854 143 R HN 0.401 nan 8.270 nan 0.000 0.436 144 L N 0.102 121.305 121.223 -0.033 0.000 1.994 144 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 144 L C 2.125 179.122 176.870 0.211 0.000 1.071 144 L CA 1.829 56.679 54.840 0.016 0.000 0.745 144 L CB -0.414 41.600 42.059 -0.075 0.000 0.892 144 L HN 0.291 nan 8.230 nan 0.000 0.431 145 M N -0.536 119.202 119.600 0.230 0.000 2.064 145 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 145 M C 2.097 178.512 176.300 0.192 0.000 1.073 145 M CA 1.863 57.319 55.300 0.260 0.000 1.124 145 M CB -1.763 30.964 32.600 0.212 0.000 1.326 145 M HN 0.343 nan 8.290 nan 0.000 0.410 146 N N -1.205 117.576 118.700 0.136 0.000 2.368 146 N HA 0.020 4.760 4.740 -0.000 0.000 0.176 146 N C 0.732 175.993 175.510 -0.415 0.000 1.021 146 N CA 0.635 53.620 53.050 -0.107 0.000 0.888 146 N CB 0.108 38.572 38.487 -0.039 0.000 0.995 146 N HN 0.168 nan 8.380 nan 0.000 0.437 147 F N -0.472 119.506 119.950 0.047 0.000 2.698 147 F HA 0.428 4.955 4.527 -0.000 0.000 0.304 147 F C 0.937 176.870 175.800 0.221 0.000 1.108 147 F CA -0.138 57.968 58.000 0.176 0.000 1.263 147 F CB 0.478 39.516 39.000 0.064 0.000 1.013 147 F HN -0.063 nan 8.300 nan 0.000 0.532 148 L N -2.673 118.654 121.223 0.173 0.000 2.678 148 L HA 0.102 4.442 4.340 -0.000 0.000 0.187 148 L C 1.588 178.434 176.870 -0.039 0.000 1.073 148 L CA 0.278 55.129 54.840 0.019 0.000 0.883 148 L CB -0.371 41.632 42.059 -0.094 0.000 1.501 148 L HN -0.033 nan 8.230 nan 0.000 0.488 149 Y N 0.222 120.540 120.300 0.029 0.000 2.084 149 Y HA -0.230 4.320 4.550 -0.000 0.000 0.279 149 Y C 2.454 178.349 175.900 -0.008 0.000 1.119 149 Y CA 1.807 59.913 58.100 0.009 0.000 1.101 149 Y CB -0.371 38.096 38.460 0.012 0.000 0.989 149 Y HN -0.175 nan 8.280 nan 0.000 0.484 150 V N -0.240 119.762 119.914 0.145 0.000 2.221 150 V HA -0.162 3.958 4.120 -0.000 0.000 0.242 150 V C 1.019 177.115 176.094 0.004 0.000 1.041 150 V CA 1.467 63.791 62.300 0.039 0.000 0.995 150 V CB -1.078 30.733 31.823 -0.019 0.000 0.635 150 V HN 0.343 nan 8.190 nan 0.000 0.448 151 A N 1.155 123.943 122.820 -0.054 0.000 2.690 151 A HA 0.561 4.881 4.320 -0.000 0.000 0.342 151 A C 0.432 178.149 177.584 0.221 0.000 1.410 151 A CA -0.037 52.028 52.037 0.048 0.000 0.958 151 A CB 0.005 18.986 19.000 -0.031 0.000 1.153 151 A HN 0.512 nan 8.150 nan 0.000 0.497 152 S N 2.784 118.533 115.700 0.082 0.000 2.576 152 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 152 S C -1.279 173.121 174.600 -0.332 0.000 1.339 152 S CA -0.742 57.423 58.200 -0.057 0.000 1.039 152 S CB 0.683 63.821 63.200 -0.104 0.000 0.902 152 S HN 0.439 nan 8.310 nan 0.000 0.516 153 P HA -0.046 nan 4.420 nan 0.000 0.218 153 P C 1.576 178.466 177.300 -0.683 0.000 1.148 153 P CA 1.728 63.874 63.100 -1.591 0.000 0.822 153 P CB -0.569 30.238 31.700 -1.487 0.000 0.784 154 G N 0.442 109.004 108.800 -0.398 0.000 2.404 154 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 154 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 154 G C 1.818 176.632 174.900 -0.143 0.000 1.174 154 G CA 0.355 45.322 45.100 -0.222 0.000 0.780 154 G HN 0.211 nan 8.290 nan 0.000 0.537 155 R N -0.228 120.205 120.500 -0.112 0.000 2.081 155 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 155 R C 2.833 179.126 176.300 -0.011 0.000 1.131 155 R CA 1.735 57.809 56.100 -0.043 0.000 0.960 155 R CB -0.593 29.700 30.300 -0.012 0.000 0.856 155 R HN 0.297 nan 8.270 nan 0.000 0.436 156 T N 1.312 115.867 114.554 0.001 0.000 2.737 156 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 156 T C 1.774 176.502 174.700 0.047 0.000 1.038 156 T CA 0.950 63.105 62.100 0.091 0.000 1.144 156 T CB -0.040 69.016 68.868 0.313 0.000 0.866 156 T HN 0.126 nan 8.240 nan 0.000 0.434 157 L N 0.353 121.558 121.223 -0.030 0.000 2.492 157 L HA 0.237 4.577 4.340 -0.000 0.000 0.223 157 L C 1.766 178.621 176.870 -0.026 0.000 1.132 157 L CA 0.371 55.199 54.840 -0.020 0.000 0.850 157 L CB -0.418 41.602 42.059 -0.064 0.000 0.966 157 L HN 0.522 nan 8.230 nan 0.000 0.454 158 G N 0.660 109.438 108.800 -0.036 0.000 2.182 158 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 158 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 158 G C 0.428 175.305 174.900 -0.038 0.000 1.042 158 G CA 0.327 45.410 45.100 -0.027 0.000 0.775 158 G HN 0.491 nan 8.290 nan 0.000 0.501 159 E N -0.575 119.588 120.200 -0.061 0.000 2.474 159 E HA 0.462 4.812 4.350 -0.000 0.000 0.195 159 E C 1.321 177.883 176.600 -0.063 0.000 1.039 159 E CA 0.603 56.966 56.400 -0.063 0.000 0.881 159 E CB 0.565 30.217 29.700 -0.081 0.000 0.970 159 E HN 1.353 nan 8.360 nan 0.000 0.486 160 G N 0.000 108.763 108.800 -0.061 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925