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 1u7p_1_C DATA FIRST_RESID 2 DATA SEQUENCE TRLPKLAVFD LDYTLWPFWV DTHVDPPFHK SSDGTVRDRR GQNIQLYPEV DATA SEQUENCE PEVLGRLQSL GVPVAAASRT SEIQGANQLL ELFDLGKYFI QREIYPGSKV DATA SEQUENCE THFERLHHKT GVPFSQMVFF DDENRNIIDV GRLGVTCIHI RDGMSLQTLT DATA SEQUENCE QGLETFAKAQ AGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.077 0.000 1.109 2 T CA 0.000 62.128 62.100 0.046 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 R N 2.083 122.635 120.500 0.087 0.000 2.489 3 R HA 0.397 4.737 4.340 0.001 0.000 0.287 3 R C -0.064 176.425 176.300 0.315 0.000 1.053 3 R CA -0.271 55.926 56.100 0.161 0.000 1.036 3 R CB 0.333 30.703 30.300 0.116 0.000 0.966 3 R HN 0.549 nan 8.270 nan 0.000 0.432 4 L N 5.500 126.882 121.223 0.266 0.000 2.331 4 L HA 0.437 4.777 4.340 0.001 0.000 0.275 4 L C -1.744 175.142 176.870 0.026 0.000 1.022 4 L CA -2.108 52.831 54.840 0.165 0.000 0.812 4 L CB 2.025 44.120 42.059 0.061 0.000 1.257 4 L HN 0.349 nan 8.230 nan 0.000 0.435 5 P HA 0.071 nan 4.420 nan 0.000 0.272 5 P C -0.773 176.367 177.300 -0.266 0.000 1.223 5 P CA -0.262 62.329 63.100 -0.849 0.000 0.784 5 P CB 0.865 31.905 31.700 -1.099 0.000 0.923 6 K N 0.539 120.852 120.400 -0.145 0.000 2.374 6 K HA 0.244 4.564 4.320 0.001 0.000 0.196 6 K C 0.063 176.633 176.600 -0.050 0.000 1.023 6 K CA 0.032 56.288 56.287 -0.050 0.000 1.103 6 K CB 0.076 32.579 32.500 0.005 0.000 0.848 6 K HN 0.255 nan 8.250 nan 0.000 0.528 7 L N -0.277 120.896 121.223 -0.083 0.000 2.787 7 L HA 0.343 4.684 4.340 0.001 0.000 0.260 7 L C -2.114 174.727 176.870 -0.049 0.000 0.921 7 L CA -0.403 54.412 54.840 -0.040 0.000 0.984 7 L CB 1.585 43.639 42.059 -0.007 0.000 1.519 7 L HN -0.046 nan 8.230 nan 0.000 0.452 8 A N 4.520 127.331 122.820 -0.015 0.000 2.304 8 A HA 0.861 5.182 4.320 0.001 0.000 0.323 8 A C -1.184 176.407 177.584 0.012 0.000 1.195 8 A CA -0.512 51.516 52.037 -0.014 0.000 0.826 8 A CB 1.398 20.426 19.000 0.047 0.000 1.184 8 A HN 0.599 nan 8.150 nan 0.000 0.496 9 V N 2.476 122.388 119.914 -0.003 0.000 2.540 9 V HA 0.579 4.700 4.120 0.001 0.000 0.302 9 V C -1.060 175.127 176.094 0.154 0.000 1.035 9 V CA -0.322 62.062 62.300 0.141 0.000 0.873 9 V CB 1.179 33.068 31.823 0.110 0.000 0.992 9 V HN 0.731 nan 8.190 nan 0.000 0.428 10 F N 1.881 122.063 119.950 0.386 0.000 2.520 10 F HA 0.508 5.036 4.527 0.002 0.000 0.322 10 F C 0.310 176.268 175.800 0.264 0.000 1.103 10 F CA -0.754 57.437 58.000 0.318 0.000 0.926 10 F CB 1.628 40.731 39.000 0.171 0.000 1.154 10 F HN 0.589 nan 8.300 nan 0.000 0.453 11 D N 1.553 122.169 120.400 0.361 0.000 2.398 11 D HA 0.301 4.941 4.640 0.001 0.000 0.247 11 D C 0.373 176.680 176.300 0.011 0.000 1.227 11 D CA 0.083 54.205 54.000 0.203 0.000 0.980 11 D CB 0.913 41.775 40.800 0.103 0.000 1.106 11 D HN 0.469 nan 8.370 nan 0.000 0.493 12 L N -0.300 120.836 121.223 -0.145 0.000 2.670 12 L HA 0.202 4.543 4.340 0.001 0.000 0.177 12 L C 0.279 176.659 176.870 -0.817 0.000 1.181 12 L CA -0.322 54.157 54.840 -0.600 0.000 0.856 12 L CB -0.292 41.444 42.059 -0.537 0.000 1.205 12 L HN 0.350 nan 8.230 nan 0.000 0.506 13 D N 0.738 120.960 120.400 -0.296 0.000 2.487 13 D HA -0.015 4.626 4.640 0.001 0.000 0.243 13 D C -0.219 176.093 176.300 0.021 0.000 1.154 13 D CA 0.615 54.578 54.000 -0.062 0.000 0.876 13 D CB 0.328 41.426 40.800 0.496 0.000 1.161 13 D HN 0.199 nan 8.370 nan 0.000 0.478 14 Y N -0.088 120.190 120.300 -0.036 0.000 4.604 14 Y HA -0.330 4.221 4.550 0.001 0.000 0.230 14 Y C 1.548 177.453 175.900 0.009 0.000 1.066 14 Y CA 1.054 59.207 58.100 0.089 0.000 1.990 14 Y CB -1.687 36.805 38.460 0.053 0.000 1.619 14 Y HN 0.417 nan 8.280 nan 0.000 0.649 15 T N -1.574 112.967 114.554 -0.022 0.000 3.176 15 T HA 0.254 4.605 4.350 0.001 0.000 0.259 15 T C 1.431 176.022 174.700 -0.181 0.000 0.978 15 T CA 0.650 62.672 62.100 -0.130 0.000 1.050 15 T CB 0.194 69.026 68.868 -0.059 0.000 1.136 15 T HN 0.216 nan 8.240 nan 0.000 0.465 16 L N -0.230 120.813 121.223 -0.301 0.000 2.470 16 L HA 0.355 4.695 4.340 0.001 0.000 0.219 16 L C -0.126 176.726 176.870 -0.030 0.000 1.071 16 L CA 0.004 54.691 54.840 -0.256 0.000 0.850 16 L CB 0.336 42.095 42.059 -0.501 0.000 1.040 16 L HN 0.424 nan 8.230 nan 0.000 0.475 17 W N -1.476 119.740 121.300 -0.139 0.000 3.138 17 W HA 0.445 5.106 4.660 0.002 0.000 0.331 17 W C -2.789 173.219 176.519 -0.852 0.000 1.166 17 W CA -2.754 54.201 57.345 -0.650 0.000 1.212 17 W CB -0.213 28.695 29.460 -0.921 0.000 1.399 17 W HN -0.308 nan 8.180 nan 0.000 0.514 18 P HA 0.129 nan 4.420 nan 0.000 0.225 18 P C -0.922 176.021 177.300 -0.595 0.000 1.768 18 P CA 0.607 63.356 63.100 -0.586 0.000 0.943 18 P CB -0.836 30.564 31.700 -0.499 0.000 1.936 19 F N -3.048 116.306 119.950 -0.994 0.000 2.944 19 F HA 0.514 5.042 4.527 0.001 0.000 0.324 19 F C -2.122 173.474 175.800 -0.340 0.000 1.151 19 F CA -1.787 55.690 58.000 -0.872 0.000 0.883 19 F CB 0.329 39.120 39.000 -0.348 0.000 1.341 19 F HN -0.226 nan 8.300 nan 0.000 0.456 20 W N 2.666 124.335 121.300 0.614 0.000 2.314 20 W HA 0.494 5.154 4.660 0.001 0.000 0.310 20 W C 1.087 177.999 176.519 0.655 0.000 1.075 20 W CA -1.335 56.367 57.345 0.595 0.000 1.253 20 W CB 1.653 31.443 29.460 0.549 0.000 1.238 20 W HN 0.666 nan 8.180 nan 0.000 0.440 21 V N 3.910 124.322 119.914 0.831 0.000 2.867 21 V HA -0.253 3.867 4.120 0.001 0.000 0.260 21 V C 1.580 177.916 176.094 0.404 0.000 1.099 21 V CA 2.639 65.315 62.300 0.626 0.000 1.122 21 V CB -0.370 31.775 31.823 0.537 0.000 0.708 21 V HN 0.554 nan 8.190 nan 0.000 0.490 22 D N -2.524 118.094 120.400 0.364 0.000 2.340 22 D HA 0.050 4.691 4.640 0.001 0.000 0.217 22 D C 1.292 177.688 176.300 0.161 0.000 1.081 22 D CA 0.966 55.089 54.000 0.205 0.000 0.842 22 D CB 0.583 41.462 40.800 0.131 0.000 0.934 22 D HN 0.444 nan 8.370 nan 0.000 0.511 23 T N -1.239 113.459 114.554 0.240 0.000 3.388 23 T HA 0.062 4.412 4.350 0.001 0.000 0.254 23 T C 0.988 175.683 174.700 -0.008 0.000 1.002 23 T CA 0.114 62.272 62.100 0.096 0.000 1.164 23 T CB -0.215 68.722 68.868 0.116 0.000 1.184 23 T HN 0.125 nan 8.240 nan 0.000 0.399 24 H N 1.437 120.645 119.070 0.231 0.000 2.547 24 H HA 0.348 4.904 4.556 0.001 0.000 0.272 24 H C 0.863 176.147 175.328 -0.074 0.000 0.989 24 H CA 0.447 56.542 56.048 0.078 0.000 1.214 24 H CB -0.026 29.782 29.762 0.076 0.000 1.389 24 H HN 0.261 nan 8.280 nan 0.000 0.577 25 V N -2.288 117.624 119.914 -0.003 0.000 3.113 25 V HA 0.449 4.570 4.120 0.001 0.000 0.316 25 V C -0.769 175.273 176.094 -0.086 0.000 1.125 25 V CA -1.269 60.970 62.300 -0.103 0.000 1.026 25 V CB 2.716 34.426 31.823 -0.188 0.000 1.080 25 V HN -0.109 nan 8.190 nan 0.000 0.444 26 D N 2.059 122.354 120.400 -0.176 0.000 2.438 26 D HA 0.581 5.222 4.640 0.001 0.000 0.257 26 D C -2.807 173.227 176.300 -0.444 0.000 1.148 26 D CA -1.744 52.124 54.000 -0.220 0.000 0.902 26 D CB 1.620 42.334 40.800 -0.142 0.000 1.062 26 D HN 0.446 nan 8.370 nan 0.000 0.518 27 P HA 0.224 nan 4.420 nan 0.000 0.272 27 P C -2.549 174.516 177.300 -0.391 0.000 1.240 27 P CA -0.999 61.639 63.100 -0.770 0.000 0.791 27 P CB 0.276 31.711 31.700 -0.442 0.000 0.978 28 P HA 0.252 nan 4.420 nan 0.000 0.275 28 P C -0.872 176.152 177.300 -0.460 0.000 1.266 28 P CA 0.040 62.941 63.100 -0.332 0.000 0.793 28 P CB 0.398 32.036 31.700 -0.104 0.000 1.074 29 F N -0.797 119.150 119.950 -0.005 0.000 2.557 29 F HA 0.562 5.090 4.527 0.001 0.000 0.336 29 F C 0.914 176.743 175.800 0.048 0.000 1.058 29 F CA -0.154 57.834 58.000 -0.021 0.000 0.988 29 F CB 1.120 40.038 39.000 -0.137 0.000 1.275 29 F HN 0.385 nan 8.300 nan 0.000 0.488 30 H N -0.922 118.205 119.070 0.094 0.000 3.064 30 H HA 0.337 4.893 4.556 0.001 0.000 0.352 30 H C -1.897 173.412 175.328 -0.033 0.000 1.260 30 H CA -1.265 54.787 56.048 0.008 0.000 1.160 30 H CB 1.578 31.334 29.762 -0.010 0.000 1.879 30 H HN 0.584 nan 8.280 nan 0.000 0.544 31 K N 2.058 122.409 120.400 -0.081 0.000 2.284 31 K HA 0.227 4.548 4.320 0.001 0.000 0.287 31 K C 0.243 176.815 176.600 -0.046 0.000 1.081 31 K CA -0.236 55.967 56.287 -0.140 0.000 0.910 31 K CB 0.902 33.346 32.500 -0.092 0.000 1.088 31 K HN 0.581 nan 8.250 nan 0.000 0.478 32 S N 1.820 117.454 115.700 -0.110 0.000 2.606 32 S HA -0.026 4.444 4.470 0.001 0.000 0.257 32 S C 1.516 176.126 174.600 0.017 0.000 1.327 32 S CA 0.183 58.389 58.200 0.011 0.000 0.984 32 S CB 0.736 63.921 63.200 -0.026 0.000 0.941 32 S HN 0.767 nan 8.310 nan 0.000 0.576 33 S N 1.264 116.984 115.700 0.033 0.000 2.370 33 S HA -0.177 4.294 4.470 0.001 0.000 0.226 33 S C 1.272 175.877 174.600 0.008 0.000 1.033 33 S CA 1.482 59.693 58.200 0.019 0.000 1.011 33 S CB -0.878 62.334 63.200 0.020 0.000 0.852 33 S HN 0.892 nan 8.310 nan 0.000 0.457 34 D N 1.035 121.438 120.400 0.004 0.000 2.390 34 D HA 0.112 4.753 4.640 0.001 0.000 0.235 34 D C 1.493 177.790 176.300 -0.003 0.000 1.040 34 D CA 0.816 54.817 54.000 0.001 0.000 0.923 34 D CB -0.897 39.904 40.800 0.001 0.000 0.886 34 D HN 0.715 nan 8.370 nan 0.000 0.532 35 G N 0.572 109.366 108.800 -0.011 0.000 2.267 35 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 35 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 35 G C 0.617 175.496 174.900 -0.035 0.000 0.998 35 G CA 0.723 45.813 45.100 -0.016 0.000 0.620 35 G HN 0.790 nan 8.290 nan 0.000 0.529 36 T N -1.129 113.401 114.554 -0.039 0.000 2.868 36 T HA 0.601 4.952 4.350 0.001 0.000 0.292 36 T C 0.404 175.019 174.700 -0.143 0.000 1.028 36 T CA -0.054 62.015 62.100 -0.051 0.000 1.059 36 T CB 2.247 71.097 68.868 -0.030 0.000 0.991 36 T HN 0.808 nan 8.240 nan 0.000 0.531 37 V N 3.376 123.180 119.914 -0.185 0.000 2.509 37 V HA 0.546 4.666 4.120 0.001 0.000 0.284 37 V C 0.396 176.348 176.094 -0.238 0.000 1.047 37 V CA -0.767 61.342 62.300 -0.319 0.000 0.952 37 V CB 1.004 32.478 31.823 -0.581 0.000 0.988 37 V HN 0.828 nan 8.190 nan 0.000 0.469 38 R N 2.629 122.921 120.500 -0.347 0.000 2.795 38 R HA 0.518 4.859 4.340 0.001 0.000 0.275 38 R C -1.006 175.266 176.300 -0.047 0.000 0.981 38 R CA -0.786 55.166 56.100 -0.247 0.000 0.917 38 R CB 2.239 32.308 30.300 -0.385 0.000 1.202 38 R HN 0.902 nan 8.270 nan 0.000 0.469 39 D N -0.317 120.119 120.400 0.061 0.000 2.569 39 D HA 0.232 4.872 4.640 0.001 0.000 0.266 39 D C 0.539 176.839 176.300 -0.000 0.000 1.164 39 D CA -0.712 53.282 54.000 -0.009 0.000 1.071 39 D CB 0.857 41.606 40.800 -0.085 0.000 1.183 39 D HN 0.298 nan 8.370 nan 0.000 0.613 40 R N -1.013 119.426 120.500 -0.101 0.000 2.249 40 R HA -0.041 4.299 4.340 0.001 0.000 0.230 40 R C 1.445 177.726 176.300 -0.032 0.000 1.121 40 R CA 1.027 57.091 56.100 -0.060 0.000 0.997 40 R CB -0.151 30.083 30.300 -0.110 0.000 0.867 40 R HN 0.293 nan 8.270 nan 0.000 0.465 41 R N -0.618 119.861 120.500 -0.035 0.000 2.388 41 R HA 0.126 4.467 4.340 0.001 0.000 0.247 41 R C 0.686 176.984 176.300 -0.003 0.000 0.931 41 R CA 0.493 56.580 56.100 -0.022 0.000 1.082 41 R CB 0.828 31.110 30.300 -0.031 0.000 1.135 41 R HN 0.295 nan 8.270 nan 0.000 0.525 42 G N 1.123 109.936 108.800 0.023 0.000 2.198 42 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 42 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 42 G C -0.174 174.726 174.900 0.000 0.000 1.025 42 G CA -0.036 45.083 45.100 0.032 0.000 0.769 42 G HN 0.363 nan 8.290 nan 0.000 0.507 43 Q N -0.313 119.478 119.800 -0.016 0.000 2.340 43 Q HA 0.165 4.505 4.340 0.001 0.000 0.249 43 Q C 0.507 176.484 176.000 -0.039 0.000 0.957 43 Q CA -0.315 55.468 55.803 -0.033 0.000 0.882 43 Q CB 0.785 29.487 28.738 -0.060 0.000 1.235 43 Q HN 0.464 nan 8.270 nan 0.000 0.439 44 N N 3.020 121.698 118.700 -0.035 0.000 2.448 44 N HA 0.062 4.802 4.740 0.001 0.000 0.250 44 N C -0.757 174.741 175.510 -0.020 0.000 1.136 44 N CA -0.421 52.614 53.050 -0.025 0.000 0.953 44 N CB 0.360 38.839 38.487 -0.013 0.000 1.251 44 N HN 0.365 nan 8.380 nan 0.000 0.502 45 I N 2.672 123.236 120.570 -0.011 0.000 2.416 45 I HA 0.196 4.366 4.170 0.001 0.000 0.288 45 I C 0.225 176.479 176.117 0.230 0.000 1.051 45 I CA 0.172 61.496 61.300 0.040 0.000 1.375 45 I CB 0.926 38.897 38.000 -0.050 0.000 1.407 45 I HN 0.578 nan 8.210 nan 0.000 0.516 46 Q N 4.616 124.537 119.800 0.202 0.000 2.377 46 Q HA 0.592 4.932 4.340 0.001 0.000 0.279 46 Q C -1.072 174.821 176.000 -0.179 0.000 1.049 46 Q CA -0.763 55.072 55.803 0.053 0.000 0.825 46 Q CB 3.313 32.054 28.738 0.005 0.000 1.401 46 Q HN 0.446 nan 8.270 nan 0.000 0.404 47 L N 0.582 121.519 121.223 -0.475 0.000 2.469 47 L HA 0.403 4.744 4.340 0.001 0.000 0.253 47 L C -0.429 176.264 176.870 -0.296 0.000 1.143 47 L CA -0.783 53.812 54.840 -0.408 0.000 0.804 47 L CB 0.231 41.977 42.059 -0.521 0.000 1.214 47 L HN 0.580 nan 8.230 nan 0.000 0.476 48 Y N 1.660 121.860 120.300 -0.168 0.000 2.526 48 Y HA -0.000 4.551 4.550 0.001 0.000 0.330 48 Y C -1.098 174.717 175.900 -0.141 0.000 1.156 48 Y CA -0.996 57.028 58.100 -0.128 0.000 1.419 48 Y CB 0.028 38.410 38.460 -0.130 0.000 1.250 48 Y HN 0.442 nan 8.280 nan 0.000 0.540 49 P HA -0.293 nan 4.420 nan 0.000 0.219 49 P C 0.110 177.386 177.300 -0.041 0.000 1.158 49 P CA 2.049 65.134 63.100 -0.025 0.000 0.895 49 P CB 0.308 32.004 31.700 -0.006 0.000 0.792 50 E N -0.958 119.219 120.200 -0.039 0.000 2.465 50 E HA 0.061 4.411 4.350 0.001 0.000 0.191 50 E C 1.878 178.399 176.600 -0.131 0.000 1.053 50 E CA -0.282 56.073 56.400 -0.076 0.000 0.869 50 E CB -0.233 29.424 29.700 -0.072 0.000 0.977 50 E HN 0.036 nan 8.360 nan 0.000 0.483 51 V N 1.777 121.606 119.914 -0.141 0.000 2.282 51 V HA -0.238 3.883 4.120 0.001 0.000 0.249 51 V C -0.684 175.245 176.094 -0.276 0.000 1.057 51 V CA 2.125 64.289 62.300 -0.226 0.000 1.032 51 V CB -1.224 30.479 31.823 -0.202 0.000 0.645 51 V HN 0.250 nan 8.190 nan 0.000 0.447 52 P HA -0.183 nan 4.420 nan 0.000 0.215 52 P C 1.657 178.782 177.300 -0.292 0.000 1.157 52 P CA 1.542 64.519 63.100 -0.205 0.000 0.874 52 P CB 0.053 31.727 31.700 -0.044 0.000 0.790 53 E N -0.613 119.471 120.200 -0.193 0.000 2.150 53 E HA -0.102 4.248 4.350 0.001 0.000 0.193 53 E C 1.812 178.277 176.600 -0.225 0.000 0.985 53 E CA 0.724 57.023 56.400 -0.168 0.000 0.814 53 E CB -1.078 28.562 29.700 -0.101 0.000 0.752 53 E HN -0.089 nan 8.360 nan 0.000 0.466 54 V N 0.621 120.374 119.914 -0.269 0.000 2.261 54 V HA -0.262 3.859 4.120 0.001 0.000 0.246 54 V C 2.388 178.260 176.094 -0.369 0.000 1.047 54 V CA 1.760 63.887 62.300 -0.288 0.000 1.015 54 V CB -0.487 31.132 31.823 -0.340 0.000 0.642 54 V HN 0.325 nan 8.190 nan 0.000 0.446 55 L N 0.239 121.122 121.223 -0.568 0.000 2.083 55 L HA -0.075 4.266 4.340 0.001 0.000 0.209 55 L C 2.613 179.099 176.870 -0.639 0.000 1.083 55 L CA 1.623 56.019 54.840 -0.740 0.000 0.752 55 L CB -1.164 40.206 42.059 -1.149 0.000 0.899 55 L HN 0.486 nan 8.230 nan 0.000 0.433 56 G N -0.234 108.223 108.800 -0.571 0.000 2.408 56 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 56 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 56 G C 1.769 176.609 174.900 -0.100 0.000 1.150 56 G CA 0.240 45.214 45.100 -0.210 0.000 0.776 56 G HN 0.252 nan 8.290 nan 0.000 0.542 57 R N -0.282 120.142 120.500 -0.126 0.000 2.081 57 R HA 0.069 4.409 4.340 0.001 0.000 0.235 57 R C 2.624 178.893 176.300 -0.052 0.000 1.131 57 R CA 0.893 56.950 56.100 -0.071 0.000 0.960 57 R CB -0.498 29.759 30.300 -0.072 0.000 0.856 57 R HN 0.322 nan 8.270 nan 0.000 0.436 58 L N 0.626 121.804 121.223 -0.074 0.000 2.079 58 L HA -0.241 4.100 4.340 0.001 0.000 0.210 58 L C 2.811 179.669 176.870 -0.020 0.000 1.081 58 L CA 1.426 56.242 54.840 -0.039 0.000 0.752 58 L CB -0.419 41.617 42.059 -0.038 0.000 0.896 58 L HN 0.306 nan 8.230 nan 0.000 0.433 59 Q N -0.424 119.368 119.800 -0.013 0.000 2.124 59 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 59 Q C 2.156 178.171 176.000 0.023 0.000 0.977 59 Q CA 1.816 57.639 55.803 0.033 0.000 0.850 59 Q CB 0.108 28.913 28.738 0.112 0.000 0.901 59 Q HN 0.399 nan 8.270 nan 0.000 0.429 60 S N 0.277 115.985 115.700 0.013 0.000 2.453 60 S HA 0.016 4.486 4.470 0.001 0.000 0.231 60 S C 1.585 176.189 174.600 0.007 0.000 1.005 60 S CA 0.554 58.761 58.200 0.011 0.000 0.949 60 S CB 0.056 63.260 63.200 0.006 0.000 0.774 60 S HN 0.379 nan 8.310 nan 0.000 0.510 61 L N 0.418 121.643 121.223 0.003 0.000 2.509 61 L HA 0.229 4.569 4.340 0.001 0.000 0.222 61 L C 1.669 178.541 176.870 0.004 0.000 1.123 61 L CA 0.411 55.254 54.840 0.004 0.000 0.856 61 L CB -0.405 41.655 42.059 0.002 0.000 0.985 61 L HN 0.468 nan 8.230 nan 0.000 0.456 62 G N 0.447 109.249 108.800 0.004 0.000 2.136 62 G HA2 -0.235 3.726 3.960 0.001 0.000 0.242 62 G HA3 -0.235 3.726 3.960 0.001 0.000 0.242 62 G C 0.098 174.996 174.900 -0.002 0.000 0.989 62 G CA 0.005 45.107 45.100 0.004 0.000 0.682 62 G HN 0.107 nan 8.290 nan 0.000 0.522 63 V N 3.091 123.000 119.914 -0.007 0.000 2.348 63 V HA 0.410 4.531 4.120 0.001 0.000 0.270 63 V C -1.008 175.079 176.094 -0.011 0.000 1.037 63 V CA -1.429 60.860 62.300 -0.018 0.000 0.872 63 V CB 1.277 33.081 31.823 -0.031 0.000 1.002 63 V HN 0.284 nan 8.190 nan 0.000 0.464 64 P HA 0.186 nan 4.420 nan 0.000 0.269 64 P C -0.696 176.602 177.300 -0.003 0.000 1.209 64 P CA 0.084 63.181 63.100 -0.005 0.000 0.776 64 P CB 1.432 33.131 31.700 -0.001 0.000 0.876 65 V N 1.634 121.532 119.914 -0.026 0.000 2.715 65 V HA 0.754 4.875 4.120 0.001 0.000 0.310 65 V C 0.321 176.424 176.094 0.015 0.000 1.054 65 V CA -0.593 61.683 62.300 -0.040 0.000 0.928 65 V CB 1.590 33.255 31.823 -0.263 0.000 1.007 65 V HN 0.897 nan 8.190 nan 0.000 0.437 66 A N 2.658 125.583 122.820 0.176 0.000 2.527 66 A HA 1.015 5.335 4.320 0.001 0.000 0.293 66 A C -0.655 177.253 177.584 0.540 0.000 1.117 66 A CA -0.324 51.914 52.037 0.335 0.000 0.723 66 A CB 1.902 20.973 19.000 0.118 0.000 1.313 66 A HN 1.433 nan 8.150 nan 0.000 0.411 67 A N -0.248 122.841 122.820 0.448 0.000 2.337 67 A HA 0.847 5.167 4.320 0.001 0.000 0.329 67 A C -0.181 177.476 177.584 0.123 0.000 1.146 67 A CA -0.028 52.185 52.037 0.294 0.000 0.800 67 A CB 1.222 20.221 19.000 -0.002 0.000 1.220 67 A HN 2.406 nan 8.150 nan 0.000 0.472 68 A N 1.482 124.384 122.820 0.136 0.000 2.605 68 A HA 0.662 4.983 4.320 0.001 0.000 0.293 68 A C -0.340 177.272 177.584 0.046 0.000 1.216 68 A CA -0.021 52.053 52.037 0.061 0.000 0.742 68 A CB 0.536 19.528 19.000 -0.013 0.000 1.170 68 A HN 1.374 nan 8.150 nan 0.000 0.443 69 S N 1.055 116.754 115.700 -0.003 0.000 2.536 69 S HA 0.581 5.052 4.470 0.001 0.000 0.298 69 S C 0.582 175.161 174.600 -0.035 0.000 1.083 69 S CA -0.571 57.627 58.200 -0.004 0.000 0.995 69 S CB 1.513 64.748 63.200 0.058 0.000 1.058 69 S HN 0.734 nan 8.310 nan 0.000 0.488 70 R N 2.052 122.551 120.500 -0.002 0.000 2.393 70 R HA 0.176 4.516 4.340 0.001 0.000 0.244 70 R C 0.547 176.913 176.300 0.110 0.000 0.920 70 R CA 0.036 56.169 56.100 0.054 0.000 1.076 70 R CB -0.011 30.297 30.300 0.013 0.000 1.119 70 R HN 0.640 nan 8.270 nan 0.000 0.524 71 T N -0.676 113.953 114.554 0.125 0.000 2.926 71 T HA 0.006 4.357 4.350 0.001 0.000 0.307 71 T C 1.298 176.086 174.700 0.148 0.000 1.059 71 T CA 0.267 62.453 62.100 0.143 0.000 1.122 71 T CB 1.242 70.234 68.868 0.206 0.000 0.972 71 T HN 0.395 nan 8.240 nan 0.000 0.545 72 S N 2.040 117.814 115.700 0.125 0.000 2.501 72 S HA 0.101 4.571 4.470 0.001 0.000 0.220 72 S C 0.904 175.577 174.600 0.122 0.000 0.997 72 S CA -0.080 58.191 58.200 0.118 0.000 0.919 72 S CB -0.023 63.226 63.200 0.082 0.000 0.778 72 S HN 0.708 nan 8.310 nan 0.000 0.523 73 E N 1.829 122.115 120.200 0.143 0.000 2.110 73 E HA 0.344 4.694 4.350 0.001 0.000 0.300 73 E C 0.622 177.326 176.600 0.174 0.000 1.278 73 E CA -0.403 56.087 56.400 0.151 0.000 1.365 73 E CB -1.199 28.608 29.700 0.179 0.000 1.283 73 E HN 0.538 nan 8.360 nan 0.000 0.490 74 I N 1.202 121.863 120.570 0.152 0.000 2.179 74 I HA -0.354 3.816 4.170 0.001 0.000 0.242 74 I C 2.213 178.417 176.117 0.145 0.000 1.088 74 I CA 1.516 62.908 61.300 0.154 0.000 1.357 74 I CB -0.222 37.865 38.000 0.145 0.000 1.051 74 I HN 0.431 nan 8.210 nan 0.000 0.409 75 Q N 1.586 121.460 119.800 0.123 0.000 2.119 75 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 75 Q C 2.063 178.155 176.000 0.154 0.000 0.972 75 Q CA 2.117 57.988 55.803 0.113 0.000 0.847 75 Q CB -1.121 27.665 28.738 0.079 0.000 0.903 75 Q HN 0.399 nan 8.270 nan 0.000 0.433 76 G N 0.409 109.321 108.800 0.188 0.000 2.402 76 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 76 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 76 G C 1.563 176.647 174.900 0.307 0.000 1.162 76 G CA 1.013 46.307 45.100 0.323 0.000 0.777 76 G HN 0.592 nan 8.290 nan 0.000 0.539 77 A N 1.422 124.400 122.820 0.264 0.000 1.858 77 A HA -0.123 4.198 4.320 0.001 0.000 0.216 77 A C 2.301 180.026 177.584 0.235 0.000 1.190 77 A CA 1.864 54.087 52.037 0.309 0.000 0.617 77 A CB -0.615 18.590 19.000 0.341 0.000 0.827 77 A HN 0.345 nan 8.150 nan 0.000 0.443 78 N N -0.518 118.282 118.700 0.166 0.000 2.104 78 N HA -0.226 4.515 4.740 0.001 0.000 0.190 78 N C 1.978 177.545 175.510 0.096 0.000 1.024 78 N CA 1.747 54.861 53.050 0.108 0.000 0.853 78 N CB -0.423 38.119 38.487 0.091 0.000 1.008 78 N HN 0.759 nan 8.380 nan 0.000 0.424 79 Q N 0.741 120.608 119.800 0.112 0.000 2.096 79 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 79 Q C 2.195 178.197 176.000 0.004 0.000 0.982 79 Q CA 1.008 56.866 55.803 0.092 0.000 0.850 79 Q CB -0.031 28.818 28.738 0.186 0.000 0.901 79 Q HN 0.355 nan 8.270 nan 0.000 0.422 80 L N 0.134 121.313 121.223 -0.074 0.000 2.083 80 L HA -0.203 4.137 4.340 0.001 0.000 0.209 80 L C 2.350 179.308 176.870 0.146 0.000 1.083 80 L CA 0.804 55.536 54.840 -0.181 0.000 0.752 80 L CB -0.356 41.417 42.059 -0.477 0.000 0.899 80 L HN 0.333 nan 8.230 nan 0.000 0.433 81 L N -0.789 120.553 121.223 0.197 0.000 2.131 81 L HA -0.182 4.159 4.340 0.001 0.000 0.210 81 L C 2.712 179.681 176.870 0.165 0.000 1.092 81 L CA 0.954 55.918 54.840 0.206 0.000 0.759 81 L CB -0.479 41.597 42.059 0.029 0.000 0.903 81 L HN 0.295 nan 8.230 nan 0.000 0.435 82 E N 0.335 120.587 120.200 0.087 0.000 2.016 82 E HA -0.126 4.224 4.350 0.001 0.000 0.190 82 E C 2.371 178.982 176.600 0.018 0.000 0.985 82 E CA 0.967 57.400 56.400 0.056 0.000 0.802 82 E CB -0.373 29.347 29.700 0.034 0.000 0.762 82 E HN 0.431 nan 8.360 nan 0.000 0.448 83 L N -0.143 121.035 121.223 -0.075 0.000 2.129 83 L HA -0.151 4.189 4.340 0.001 0.000 0.212 83 L C 1.942 178.657 176.870 -0.258 0.000 1.087 83 L CA 1.050 55.758 54.840 -0.220 0.000 0.757 83 L CB -0.348 41.466 42.059 -0.408 0.000 0.896 83 L HN 0.040 nan 8.230 nan 0.000 0.434 84 F N -0.443 119.516 119.950 0.015 0.000 2.692 84 F HA 0.048 4.576 4.527 0.001 0.000 0.303 84 F C 0.210 176.061 175.800 0.085 0.000 1.114 84 F CA -0.395 57.630 58.000 0.042 0.000 1.361 84 F CB -0.290 38.746 39.000 0.060 0.000 1.063 84 F HN 0.051 nan 8.300 nan 0.000 0.550 85 D N 0.592 121.110 120.400 0.196 0.000 2.697 85 D HA -0.215 4.426 4.640 0.001 0.000 0.238 85 D C 0.635 177.071 176.300 0.228 0.000 1.152 85 D CA 0.472 54.563 54.000 0.152 0.000 0.666 85 D CB -1.291 39.579 40.800 0.117 0.000 1.037 85 D HN 0.346 nan 8.370 nan 0.000 0.423 86 L N -1.376 120.027 121.223 0.299 0.000 2.672 86 L HA 0.249 4.590 4.340 0.001 0.000 0.236 86 L C 2.689 179.825 176.870 0.444 0.000 1.092 86 L CA 0.471 55.612 54.840 0.502 0.000 0.887 86 L CB 0.032 42.416 42.059 0.542 0.000 1.168 86 L HN 0.353 nan 8.230 nan 0.000 0.502 87 G N 2.216 111.161 108.800 0.242 0.000 2.505 87 G HA2 -0.324 3.637 3.960 0.001 0.000 0.220 87 G HA3 -0.324 3.637 3.960 0.001 0.000 0.220 87 G C 1.555 176.546 174.900 0.151 0.000 1.145 87 G CA 1.319 46.536 45.100 0.196 0.000 0.761 87 G HN 0.543 nan 8.290 nan 0.000 0.571 88 K N -0.585 119.794 120.400 -0.035 0.000 2.211 88 K HA -0.106 4.214 4.320 0.001 0.000 0.204 88 K C 1.975 178.459 176.600 -0.194 0.000 1.047 88 K CA 1.438 57.615 56.287 -0.183 0.000 0.935 88 K CB -0.475 31.801 32.500 -0.372 0.000 0.728 88 K HN 0.493 nan 8.250 nan 0.000 0.452 89 Y N 0.256 120.600 120.300 0.073 0.000 2.448 89 Y HA 0.145 4.696 4.550 0.001 0.000 0.289 89 Y C 0.476 176.264 175.900 -0.187 0.000 1.114 89 Y CA -0.463 57.580 58.100 -0.095 0.000 1.235 89 Y CB 0.128 38.445 38.460 -0.239 0.000 1.045 89 Y HN -0.141 nan 8.280 nan 0.000 0.554 90 F N 1.239 121.283 119.950 0.158 0.000 2.420 90 F HA 0.188 4.715 4.527 0.001 0.000 0.352 90 F C 1.283 177.128 175.800 0.075 0.000 1.108 90 F CA -1.154 56.916 58.000 0.116 0.000 1.162 90 F CB 0.650 39.715 39.000 0.109 0.000 1.118 90 F HN -0.074 nan 8.300 nan 0.000 0.510 91 I N -0.992 119.690 120.570 0.187 0.000 3.030 91 I HA 0.174 4.345 4.170 0.001 0.000 0.270 91 I C 0.113 176.307 176.117 0.129 0.000 1.211 91 I CA 0.599 61.970 61.300 0.119 0.000 1.479 91 I CB 0.166 38.203 38.000 0.063 0.000 1.105 91 I HN 0.484 nan 8.210 nan 0.000 0.447 92 Q N 1.214 121.122 119.800 0.179 0.000 2.391 92 Q HA 0.544 4.884 4.340 0.001 0.000 0.279 92 Q C -1.544 174.563 176.000 0.178 0.000 1.028 92 Q CA -0.518 55.370 55.803 0.143 0.000 0.836 92 Q CB 2.218 31.009 28.738 0.088 0.000 1.414 92 Q HN 0.273 nan 8.270 nan 0.000 0.397 93 R N 2.240 122.810 120.500 0.116 0.000 2.507 93 R HA 0.403 4.743 4.340 0.001 0.000 0.298 93 R C -1.035 175.306 176.300 0.067 0.000 1.087 93 R CA -0.804 55.339 56.100 0.072 0.000 0.917 93 R CB 1.574 31.884 30.300 0.016 0.000 1.173 93 R HN 0.362 nan 8.270 nan 0.000 0.472 94 E N 4.424 124.644 120.200 0.033 0.000 2.035 94 E HA 0.312 4.663 4.350 0.001 0.000 0.271 94 E C -0.329 176.144 176.600 -0.211 0.000 0.953 94 E CA -0.252 56.111 56.400 -0.062 0.000 0.777 94 E CB 1.383 31.050 29.700 -0.055 0.000 1.104 94 E HN 0.513 nan 8.360 nan 0.000 0.408 95 I N 5.031 125.459 120.570 -0.237 0.000 2.493 95 I HA 0.330 4.501 4.170 0.001 0.000 0.279 95 I C -1.208 174.893 176.117 -0.026 0.000 1.045 95 I CA -0.973 60.255 61.300 -0.120 0.000 1.106 95 I CB 0.412 38.446 38.000 0.057 0.000 1.216 95 I HN 0.332 nan 8.210 nan 0.000 0.459 96 Y N 3.816 124.244 120.300 0.215 0.000 2.661 96 Y HA 0.505 5.055 4.550 0.000 0.000 0.339 96 Y C -3.325 172.709 175.900 0.224 0.000 1.186 96 Y CA -2.880 55.306 58.100 0.144 0.000 1.137 96 Y CB 0.182 38.660 38.460 0.029 0.000 1.354 96 Y HN 0.166 nan 8.280 nan 0.000 0.469 97 P HA 0.482 nan 4.420 nan 0.000 0.269 97 P C 0.256 177.766 177.300 0.351 0.000 1.217 97 P CA 1.585 64.846 63.100 0.267 0.000 0.783 97 P CB 0.757 32.559 31.700 0.170 0.000 0.898 98 G N -0.394 108.568 108.800 0.270 0.000 2.355 98 G HA2 0.102 4.063 3.960 0.001 0.000 0.619 98 G HA3 0.102 4.063 3.960 0.001 0.000 0.619 98 G C -0.708 174.342 174.900 0.249 0.000 1.337 98 G CA -0.461 44.801 45.100 0.269 0.000 0.993 98 G HN 0.544 nan 8.290 nan 0.000 0.599 99 S N -0.703 115.115 115.700 0.196 0.000 2.549 99 S HA 0.316 4.786 4.470 0.001 0.000 0.279 99 S C 1.456 176.173 174.600 0.194 0.000 1.321 99 S CA 0.408 58.688 58.200 0.133 0.000 1.054 99 S CB 0.708 63.961 63.200 0.088 0.000 0.899 99 S HN 0.602 nan 8.310 nan 0.000 0.497 100 K N 3.326 123.759 120.400 0.055 0.000 2.574 100 K HA -0.004 4.317 4.320 0.001 0.000 0.193 100 K C 1.550 178.260 176.600 0.184 0.000 1.035 100 K CA 0.411 56.710 56.287 0.021 0.000 0.982 100 K CB -0.168 32.271 32.500 -0.102 0.000 0.795 100 K HN 0.487 nan 8.250 nan 0.000 0.491 101 V N 0.968 120.947 119.914 0.109 0.000 2.515 101 V HA -0.210 3.911 4.120 0.001 0.000 0.250 101 V C 2.003 178.218 176.094 0.201 0.000 1.058 101 V CA 1.815 64.151 62.300 0.061 0.000 1.064 101 V CB -0.354 31.459 31.823 -0.016 0.000 0.675 101 V HN 0.372 nan 8.190 nan 0.000 0.461 102 T N -0.932 113.789 114.554 0.279 0.000 2.737 102 T HA -0.176 4.175 4.350 0.001 0.000 0.265 102 T C 1.786 176.687 174.700 0.334 0.000 1.038 102 T CA 1.825 64.092 62.100 0.279 0.000 1.144 102 T CB -0.297 68.731 68.868 0.266 0.000 0.866 102 T HN 0.590 nan 8.240 nan 0.000 0.434 103 H N 0.299 119.518 119.070 0.249 0.000 2.352 103 H HA 0.015 4.571 4.556 0.000 0.000 0.299 103 H C 1.860 177.243 175.328 0.092 0.000 1.097 103 H CA 1.231 57.372 56.048 0.155 0.000 1.311 103 H CB -0.691 29.064 29.762 -0.012 0.000 1.377 103 H HN 0.314 nan 8.280 nan 0.000 0.504 104 F N 0.963 121.027 119.950 0.189 0.000 2.259 104 F HA -0.060 4.467 4.527 0.001 0.000 0.298 104 F C 2.234 178.275 175.800 0.402 0.000 1.088 104 F CA 0.994 59.117 58.000 0.204 0.000 1.358 104 F CB -0.102 38.937 39.000 0.065 0.000 1.040 104 F HN 0.233 nan 8.300 nan 0.000 0.505 105 E N -0.161 120.331 120.200 0.486 0.000 2.072 105 E HA -0.186 4.165 4.350 0.001 0.000 0.191 105 E C 2.287 179.100 176.600 0.355 0.000 0.985 105 E CA 0.984 57.674 56.400 0.484 0.000 0.801 105 E CB -0.177 29.711 29.700 0.314 0.000 0.750 105 E HN 0.383 nan 8.360 nan 0.000 0.452 106 R N 0.515 121.166 120.500 0.251 0.000 2.092 106 R HA -0.071 4.269 4.340 0.001 0.000 0.231 106 R C 2.482 178.882 176.300 0.167 0.000 1.119 106 R CA 0.808 57.023 56.100 0.193 0.000 0.970 106 R CB -0.236 30.156 30.300 0.154 0.000 0.864 106 R HN 0.167 nan 8.270 nan 0.000 0.440 107 L N -0.692 120.604 121.223 0.122 0.000 2.017 107 L HA -0.221 4.120 4.340 0.001 0.000 0.208 107 L C 2.559 179.459 176.870 0.051 0.000 1.073 107 L CA 1.561 56.421 54.840 0.033 0.000 0.745 107 L CB -0.575 41.414 42.059 -0.117 0.000 0.894 107 L HN 0.278 nan 8.230 nan 0.000 0.432 108 H N -0.797 118.267 119.070 -0.010 0.000 2.352 108 H HA -0.267 4.289 4.556 0.001 0.000 0.299 108 H C 2.303 177.585 175.328 -0.077 0.000 1.097 108 H CA 2.325 58.271 56.048 -0.170 0.000 1.311 108 H CB -0.098 29.393 29.762 -0.453 0.000 1.377 108 H HN 0.337 nan 8.280 nan 0.000 0.504 109 H N 0.129 119.124 119.070 -0.126 0.000 2.357 109 H HA 0.007 4.563 4.556 0.000 0.000 0.301 109 H C 2.018 177.268 175.328 -0.131 0.000 1.082 109 H CA 1.917 57.870 56.048 -0.158 0.000 1.342 109 H CB 0.161 29.907 29.762 -0.026 0.000 1.389 109 H HN 0.326 nan 8.280 nan 0.000 0.511 110 K N -0.992 119.342 120.400 -0.110 0.000 2.103 110 K HA -0.053 4.267 4.320 0.001 0.000 0.204 110 K C 2.120 178.631 176.600 -0.148 0.000 1.052 110 K CA 1.567 57.776 56.287 -0.131 0.000 0.945 110 K CB 0.131 32.624 32.500 -0.011 0.000 0.722 110 K HN 0.492 nan 8.250 nan 0.000 0.443 111 T N -3.147 111.330 114.554 -0.129 0.000 3.051 111 T HA 0.134 4.484 4.350 0.001 0.000 0.255 111 T C 1.566 176.173 174.700 -0.155 0.000 1.085 111 T CA 0.640 62.673 62.100 -0.111 0.000 1.109 111 T CB 0.291 69.120 68.868 -0.066 0.000 0.921 111 T HN 0.327 nan 8.240 nan 0.000 0.488 112 G N 0.902 109.547 108.800 -0.259 0.000 2.162 112 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 112 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 112 G C 0.093 174.874 174.900 -0.198 0.000 0.976 112 G CA 0.121 45.044 45.100 -0.294 0.000 0.655 112 G HN 0.749 nan 8.290 nan 0.000 0.533 113 V N 2.100 121.942 119.914 -0.121 0.000 2.488 113 V HA 0.384 4.504 4.120 0.001 0.000 0.277 113 V C -1.361 174.777 176.094 0.072 0.000 1.046 113 V CA -1.341 60.950 62.300 -0.016 0.000 0.986 113 V CB 1.352 33.174 31.823 -0.001 0.000 0.989 113 V HN 0.114 nan 8.190 nan 0.000 0.475 114 P HA 0.161 nan 4.420 nan 0.000 0.269 114 P C 0.493 177.786 177.300 -0.012 0.000 1.209 114 P CA 0.006 63.119 63.100 0.020 0.000 0.776 114 P CB 0.383 32.123 31.700 0.068 0.000 0.876 115 F N 0.682 120.638 119.950 0.010 0.000 2.161 115 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 115 F C 2.547 178.392 175.800 0.075 0.000 1.089 115 F CA 1.830 59.848 58.000 0.031 0.000 1.282 115 F CB -0.942 38.019 39.000 -0.066 0.000 1.010 115 F HN 0.308 nan 8.300 nan 0.000 0.485 116 S N -0.670 115.177 115.700 0.245 0.000 2.440 116 S HA -0.201 4.270 4.470 0.001 0.000 0.238 116 S C 1.484 176.240 174.600 0.259 0.000 1.010 116 S CA 0.991 59.301 58.200 0.184 0.000 0.972 116 S CB -0.333 62.935 63.200 0.114 0.000 0.774 116 S HN 0.368 nan 8.310 nan 0.000 0.501 117 Q N 0.457 120.417 119.800 0.266 0.000 2.204 117 Q HA 0.429 4.769 4.340 0.001 0.000 0.209 117 Q C -0.196 175.931 176.000 0.210 0.000 0.861 117 Q CA 0.169 56.180 55.803 0.346 0.000 0.971 117 Q CB 0.064 28.927 28.738 0.209 0.000 1.095 117 Q HN 0.671 nan 8.270 nan 0.000 0.486 118 M N 0.169 119.912 119.600 0.238 0.000 2.472 118 M HA 0.452 4.933 4.480 0.001 0.000 0.331 118 M C -0.474 175.896 176.300 0.116 0.000 1.170 118 M CA -0.831 54.548 55.300 0.131 0.000 1.009 118 M CB 2.597 35.358 32.600 0.269 0.000 1.672 118 M HN -0.225 nan 8.290 nan 0.000 0.453 119 V N 3.225 123.120 119.914 -0.031 0.000 2.628 119 V HA 0.683 4.804 4.120 0.001 0.000 0.306 119 V C -1.984 174.119 176.094 0.015 0.000 1.045 119 V CA -0.467 61.795 62.300 -0.064 0.000 0.905 119 V CB 2.017 33.694 31.823 -0.242 0.000 0.997 119 V HN 0.687 nan 8.190 nan 0.000 0.436 120 F N 7.028 126.812 119.950 -0.278 0.000 2.539 120 F HA 0.744 5.272 4.527 0.001 0.000 0.318 120 F C -1.550 174.006 175.800 -0.405 0.000 1.135 120 F CA -1.834 56.062 58.000 -0.173 0.000 0.915 120 F CB 1.701 40.703 39.000 0.004 0.000 1.176 120 F HN 0.399 nan 8.300 nan 0.000 0.440 121 F N 5.073 124.725 119.950 -0.497 0.000 2.426 121 F HA 0.468 4.996 4.527 0.002 0.000 0.348 121 F C -0.172 175.225 175.800 -0.672 0.000 1.124 121 F CA -0.556 57.134 58.000 -0.517 0.000 1.008 121 F CB 1.269 40.070 39.000 -0.332 0.000 1.139 121 F HN 0.388 nan 8.300 nan 0.000 0.452 122 D N 2.357 122.466 120.400 -0.485 0.000 2.837 122 D HA 0.080 4.721 4.640 0.001 0.000 0.220 122 D C -0.328 175.913 176.300 -0.099 0.000 1.236 122 D CA -0.315 53.455 54.000 -0.383 0.000 0.838 122 D CB 2.137 42.490 40.800 -0.746 0.000 1.647 122 D HN 0.657 nan 8.370 nan 0.000 0.486 123 D N 0.983 121.398 120.400 0.025 0.000 2.348 123 D HA -0.044 4.596 4.640 0.001 0.000 0.211 123 D C -0.161 176.273 176.300 0.223 0.000 0.998 123 D CA 0.254 54.342 54.000 0.147 0.000 0.873 123 D CB 0.760 41.620 40.800 0.100 0.000 0.925 123 D HN 0.152 nan 8.370 nan 0.000 0.524 124 E N 1.181 121.420 120.200 0.066 0.000 2.156 124 E HA 0.111 4.461 4.350 0.001 0.000 0.279 124 E C 0.373 176.819 176.600 -0.258 0.000 0.965 124 E CA -0.421 55.987 56.400 0.013 0.000 0.789 124 E CB 1.767 31.505 29.700 0.064 0.000 1.098 124 E HN 0.002 nan 8.360 nan 0.000 0.397 125 N N 2.496 120.979 118.700 -0.362 0.000 2.223 125 N HA -0.192 4.549 4.740 0.001 0.000 0.185 125 N C 1.567 176.942 175.510 -0.226 0.000 1.016 125 N CA 1.132 53.886 53.050 -0.494 0.000 0.863 125 N CB 0.187 38.529 38.487 -0.241 0.000 0.983 125 N HN 0.168 nan 8.380 nan 0.000 0.429 126 R N 0.921 121.355 120.500 -0.111 0.000 2.096 126 R HA 0.053 4.394 4.340 0.001 0.000 0.235 126 R C 1.351 177.618 176.300 -0.055 0.000 1.127 126 R CA 1.436 57.498 56.100 -0.062 0.000 0.968 126 R CB -0.701 29.586 30.300 -0.022 0.000 0.861 126 R HN 0.360 nan 8.270 nan 0.000 0.440 127 N N 0.224 118.900 118.700 -0.040 0.000 2.270 127 N HA -0.088 4.653 4.740 0.001 0.000 0.181 127 N C 1.549 177.085 175.510 0.043 0.000 1.016 127 N CA 1.137 54.209 53.050 0.037 0.000 0.870 127 N CB -0.099 38.468 38.487 0.133 0.000 0.979 127 N HN 0.183 nan 8.380 nan 0.000 0.431 128 I N 1.671 122.188 120.570 -0.088 0.000 2.179 128 I HA -0.188 3.983 4.170 0.001 0.000 0.242 128 I C 2.266 178.323 176.117 -0.100 0.000 1.088 128 I CA 0.828 62.055 61.300 -0.121 0.000 1.357 128 I CB -0.930 36.902 38.000 -0.280 0.000 1.051 128 I HN 0.055 nan 8.210 nan 0.000 0.409 129 I N 0.630 121.133 120.570 -0.111 0.000 2.113 129 I HA -0.305 3.865 4.170 0.001 0.000 0.238 129 I C 2.286 178.342 176.117 -0.103 0.000 1.070 129 I CA 1.454 62.696 61.300 -0.096 0.000 1.332 129 I CB -0.491 37.461 38.000 -0.080 0.000 1.044 129 I HN 0.180 nan 8.210 nan 0.000 0.402 130 D N 0.677 121.020 120.400 -0.094 0.000 2.106 130 D HA -0.159 4.481 4.640 0.001 0.000 0.191 130 D C 2.290 178.474 176.300 -0.192 0.000 0.997 130 D CA 1.360 55.292 54.000 -0.113 0.000 0.834 130 D CB -0.419 40.333 40.800 -0.080 0.000 0.956 130 D HN 0.137 nan 8.370 nan 0.000 0.448 131 V N 0.776 120.540 119.914 -0.250 0.000 2.515 131 V HA -0.093 4.028 4.120 0.001 0.000 0.250 131 V C 2.474 178.334 176.094 -0.391 0.000 1.058 131 V CA 1.735 63.741 62.300 -0.490 0.000 1.064 131 V CB -0.825 30.495 31.823 -0.838 0.000 0.675 131 V HN 0.240 nan 8.190 nan 0.000 0.461 132 G N 0.105 108.769 108.800 -0.227 0.000 2.448 132 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 132 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 132 G C 1.663 176.460 174.900 -0.173 0.000 1.127 132 G CA 0.298 45.295 45.100 -0.170 0.000 0.766 132 G HN 0.443 nan 8.290 nan 0.000 0.552 133 R N -0.252 120.137 120.500 -0.185 0.000 2.285 133 R HA 0.117 4.458 4.340 0.001 0.000 0.213 133 R C 2.004 178.174 176.300 -0.217 0.000 1.068 133 R CA 0.360 56.360 56.100 -0.167 0.000 1.004 133 R CB -0.241 29.971 30.300 -0.147 0.000 0.873 133 R HN 0.382 nan 8.270 nan 0.000 0.467 134 L N -0.993 120.036 121.223 -0.324 0.000 2.509 134 L HA 0.151 4.491 4.340 0.001 0.000 0.222 134 L C 1.356 178.055 176.870 -0.285 0.000 1.123 134 L CA 0.622 55.172 54.840 -0.484 0.000 0.856 134 L CB 0.189 41.692 42.059 -0.926 0.000 0.985 134 L HN 0.431 nan 8.230 nan 0.000 0.456 135 G N -0.410 108.292 108.800 -0.164 0.000 2.201 135 G HA2 -0.227 3.734 3.960 0.001 0.000 0.212 135 G HA3 -0.227 3.734 3.960 0.001 0.000 0.212 135 G C 0.293 175.197 174.900 0.006 0.000 0.994 135 G CA -0.097 44.975 45.100 -0.046 0.000 0.644 135 G HN 0.032 nan 8.290 nan 0.000 0.508 136 V N 1.760 121.655 119.914 -0.031 0.000 2.872 136 V HA 0.387 4.508 4.120 0.001 0.000 0.307 136 V C 1.165 177.275 176.094 0.028 0.000 1.072 136 V CA 0.887 63.209 62.300 0.036 0.000 1.148 136 V CB 1.335 33.099 31.823 -0.100 0.000 0.954 136 V HN 0.294 nan 8.190 nan 0.000 0.490 137 T N 4.138 118.759 114.554 0.112 0.000 2.723 137 T HA 0.233 4.584 4.350 0.001 0.000 0.297 137 T C -0.159 174.542 174.700 0.003 0.000 0.925 137 T CA -0.143 62.001 62.100 0.074 0.000 1.030 137 T CB -0.155 68.843 68.868 0.217 0.000 0.905 137 T HN 0.779 nan 8.240 nan 0.000 0.502 138 C N 5.684 124.955 119.300 -0.048 0.000 2.303 138 C HA 0.522 4.983 4.460 0.001 0.000 0.326 138 C C 0.227 175.099 174.990 -0.197 0.000 1.285 138 C CA -1.230 57.731 59.018 -0.096 0.000 1.675 138 C CB -0.465 27.253 27.740 -0.036 0.000 2.289 138 C HN 0.656 nan 8.230 nan 0.000 0.512 139 I N 3.095 123.449 120.570 -0.360 0.000 2.307 139 I HA 0.207 4.378 4.170 0.001 0.000 0.289 139 I C 0.494 176.508 176.117 -0.172 0.000 1.021 139 I CA 0.083 61.196 61.300 -0.311 0.000 1.224 139 I CB 0.044 37.697 38.000 -0.578 0.000 1.376 139 I HN 0.777 nan 8.210 nan 0.000 0.470 140 H N 7.434 126.397 119.070 -0.179 0.000 2.934 140 H HA 0.391 4.947 4.556 0.001 0.000 0.273 140 H C 0.071 175.344 175.328 -0.092 0.000 1.121 140 H CA -0.521 55.443 56.048 -0.139 0.000 1.451 140 H CB 0.726 30.427 29.762 -0.102 0.000 1.469 140 H HN 0.648 nan 8.280 nan 0.000 0.476 141 I N 2.355 122.959 120.570 0.056 0.000 3.078 141 I HA 0.575 4.746 4.170 0.001 0.000 0.318 141 I C -0.669 175.374 176.117 -0.123 0.000 1.016 141 I CA -1.108 60.170 61.300 -0.037 0.000 1.130 141 I CB 1.640 39.642 38.000 0.004 0.000 1.397 141 I HN 0.527 nan 8.210 nan 0.000 0.570 142 R N 0.834 121.253 120.500 -0.135 0.000 2.707 142 R HA 0.319 4.660 4.340 0.001 0.000 0.272 142 R C -1.179 175.038 176.300 -0.137 0.000 1.011 142 R CA -0.761 55.255 56.100 -0.140 0.000 0.893 142 R CB 1.347 31.555 30.300 -0.153 0.000 1.233 142 R HN 0.800 nan 8.270 nan 0.000 0.464 143 D N 0.111 120.449 120.400 -0.103 0.000 3.059 143 D HA -0.185 4.456 4.640 0.001 0.000 0.220 143 D C 0.533 176.609 176.300 -0.374 0.000 1.169 143 D CA 2.041 55.994 54.000 -0.079 0.000 0.902 143 D CB -1.046 39.723 40.800 -0.051 0.000 1.116 143 D HN 1.072 nan 8.370 nan 0.000 0.417 144 G N -0.667 107.749 108.800 -0.639 0.000 2.860 144 G HA2 -0.221 3.740 3.960 0.001 0.000 0.553 144 G HA3 -0.221 3.740 3.960 0.001 0.000 0.553 144 G C 0.029 174.464 174.900 -0.775 0.000 1.439 144 G CA -0.082 44.192 45.100 -1.377 0.000 0.879 144 G HN 0.132 nan 8.290 nan 0.000 0.545 145 M N 0.826 120.035 119.600 -0.653 0.000 2.243 145 M HA 0.551 5.031 4.480 0.001 0.000 0.341 145 M C 0.973 177.110 176.300 -0.271 0.000 1.130 145 M CA 0.359 55.451 55.300 -0.347 0.000 1.162 145 M CB 0.652 33.073 32.600 -0.298 0.000 1.497 145 M HN 1.633 nan 8.290 nan 0.000 0.456 146 S N 1.939 117.520 115.700 -0.198 0.000 2.625 146 S HA 0.536 5.007 4.470 0.001 0.000 0.271 146 S C 0.559 175.086 174.600 -0.121 0.000 1.161 146 S CA -0.982 57.138 58.200 -0.134 0.000 0.820 146 S CB 0.987 64.129 63.200 -0.097 0.000 1.137 146 S HN 0.633 nan 8.310 nan 0.000 0.470 147 L N 0.972 122.140 121.223 -0.093 0.000 2.079 147 L HA -0.123 4.217 4.340 0.001 0.000 0.210 147 L C 3.002 179.842 176.870 -0.050 0.000 1.081 147 L CA 1.911 56.705 54.840 -0.077 0.000 0.752 147 L CB -0.479 41.544 42.059 -0.060 0.000 0.896 147 L HN 0.897 nan 8.230 nan 0.000 0.433 148 Q N -0.343 119.433 119.800 -0.040 0.000 2.119 148 Q HA -0.185 4.156 4.340 0.001 0.000 0.201 148 Q C 2.023 178.020 176.000 -0.005 0.000 0.972 148 Q CA 2.020 57.812 55.803 -0.019 0.000 0.847 148 Q CB 0.046 28.772 28.738 -0.020 0.000 0.903 148 Q HN 0.419 nan 8.270 nan 0.000 0.433 149 T N 1.550 116.092 114.554 -0.021 0.000 2.788 149 T HA -0.145 4.205 4.350 0.001 0.000 0.268 149 T C 1.676 176.425 174.700 0.082 0.000 1.044 149 T CA 1.133 63.244 62.100 0.019 0.000 1.139 149 T CB -0.191 68.658 68.868 -0.030 0.000 0.867 149 T HN 0.249 nan 8.240 nan 0.000 0.454 150 L N 1.173 122.387 121.223 -0.016 0.000 2.027 150 L HA -0.038 4.303 4.340 0.001 0.000 0.206 150 L C 2.482 179.414 176.870 0.102 0.000 1.074 150 L CA 1.868 56.710 54.840 0.004 0.000 0.745 150 L CB -1.303 40.706 42.059 -0.084 0.000 0.898 150 L HN 0.125 nan 8.230 nan 0.000 0.433 151 T N -0.368 114.216 114.554 0.051 0.000 2.665 151 T HA -0.263 4.088 4.350 0.001 0.000 0.268 151 T C 1.822 176.570 174.700 0.080 0.000 1.035 151 T CA 2.033 64.166 62.100 0.055 0.000 1.151 151 T CB -0.297 68.587 68.868 0.027 0.000 0.862 151 T HN 0.504 nan 8.240 nan 0.000 0.438 152 Q N 0.173 120.022 119.800 0.082 0.000 2.084 152 Q HA -0.028 4.313 4.340 0.001 0.000 0.202 152 Q C 2.798 178.862 176.000 0.108 0.000 0.978 152 Q CA 1.349 57.200 55.803 0.078 0.000 0.844 152 Q CB -0.456 28.320 28.738 0.062 0.000 0.898 152 Q HN 0.611 nan 8.270 nan 0.000 0.426 153 G N 0.845 109.763 108.800 0.197 0.000 2.408 153 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 153 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 153 G C 1.395 176.390 174.900 0.159 0.000 1.150 153 G CA 0.352 45.558 45.100 0.176 0.000 0.776 153 G HN 0.160 nan 8.290 nan 0.000 0.542 154 L N -0.030 121.310 121.223 0.196 0.000 2.141 154 L HA 0.015 4.356 4.340 0.001 0.000 0.209 154 L C 2.725 179.699 176.870 0.174 0.000 1.094 154 L CA 1.093 56.038 54.840 0.176 0.000 0.763 154 L CB -0.163 41.975 42.059 0.130 0.000 0.908 154 L HN 0.209 nan 8.230 nan 0.000 0.437 155 E N 0.084 120.355 120.200 0.119 0.000 2.072 155 E HA -0.150 4.201 4.350 0.001 0.000 0.190 155 E C 2.046 178.686 176.600 0.067 0.000 0.982 155 E CA 1.672 58.121 56.400 0.082 0.000 0.803 155 E CB -0.123 29.609 29.700 0.054 0.000 0.755 155 E HN 0.215 nan 8.360 nan 0.000 0.453 156 T N 0.330 114.922 114.554 0.064 0.000 2.788 156 T HA -0.122 4.229 4.350 0.001 0.000 0.268 156 T C 1.468 176.187 174.700 0.033 0.000 1.044 156 T CA 1.268 63.385 62.100 0.027 0.000 1.139 156 T CB -0.485 68.386 68.868 0.004 0.000 0.867 156 T HN 0.253 nan 8.240 nan 0.000 0.454 157 F N 2.091 122.020 119.950 -0.036 0.000 2.146 157 F HA 0.087 4.615 4.527 0.001 0.000 0.298 157 F C 2.411 178.204 175.800 -0.011 0.000 1.096 157 F CA 0.882 58.864 58.000 -0.030 0.000 1.275 157 F CB -0.659 38.328 39.000 -0.021 0.000 1.008 157 F HN 0.130 nan 8.300 nan 0.000 0.480 158 A N 0.708 123.567 122.820 0.065 0.000 1.865 158 A HA -0.258 4.063 4.320 0.001 0.000 0.217 158 A C 2.252 179.763 177.584 -0.122 0.000 1.191 158 A CA 2.211 54.238 52.037 -0.016 0.000 0.623 158 A CB -0.851 18.193 19.000 0.074 0.000 0.826 158 A HN 0.472 nan 8.150 nan 0.000 0.444 159 K N -0.385 119.968 120.400 -0.079 0.000 2.103 159 K HA -0.079 4.242 4.320 0.001 0.000 0.207 159 K C 2.244 178.766 176.600 -0.131 0.000 1.048 159 K CA 1.118 57.355 56.287 -0.082 0.000 0.930 159 K CB -0.350 32.120 32.500 -0.049 0.000 0.716 159 K HN 0.465 nan 8.250 nan 0.000 0.444 160 A N 1.175 123.881 122.820 -0.190 0.000 1.933 160 A HA -0.167 4.153 4.320 0.001 0.000 0.218 160 A C 1.863 179.295 177.584 -0.253 0.000 1.175 160 A CA 1.266 53.174 52.037 -0.215 0.000 0.628 160 A CB -0.179 18.670 19.000 -0.251 0.000 0.814 160 A HN 0.191 nan 8.150 nan 0.000 0.444 161 Q N -1.106 118.480 119.800 -0.356 0.000 2.444 161 Q HA 0.239 4.579 4.340 0.001 0.000 0.206 161 Q C 1.405 177.312 176.000 -0.156 0.000 0.948 161 Q CA 0.823 56.451 55.803 -0.291 0.000 0.946 161 Q CB 0.112 28.614 28.738 -0.393 0.000 1.027 161 Q HN 0.661 nan 8.270 nan 0.000 0.513 162 A N -1.257 121.486 122.820 -0.128 0.000 2.431 162 A HA 0.495 4.816 4.320 0.001 0.000 0.239 162 A C 1.324 178.870 177.584 -0.064 0.000 1.230 162 A CA 0.657 52.648 52.037 -0.077 0.000 0.928 162 A CB 0.484 19.447 19.000 -0.061 0.000 1.006 162 A HN 0.305 nan 8.150 nan 0.000 0.520 163 G N -1.413 107.342 108.800 -0.075 0.000 2.195 163 G HA2 -0.162 3.798 3.960 0.001 0.000 0.224 163 G HA3 -0.162 3.798 3.960 0.001 0.000 0.224 163 G C 0.026 174.893 174.900 -0.054 0.000 0.990 163 G CA 0.284 45.349 45.100 -0.059 0.000 0.639 163 G HN 0.328 nan 8.290 nan 0.000 0.514 164 L N 0.000 121.187 121.223 -0.059 0.000 2.949 164 L HA 0.000 4.341 4.340 0.001 0.000 0.249 164 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 164 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502