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 1or0_1_C DATA FIRST_RESID 9 DATA SEQUENCE PIAAYKPRSN EILWDGYGVP HIYGVDAPSA FYGYGWAQAR SHGDNILRLY DATA SEQUENCE GEARGKGAEY WGPDYEQTTV WLLTNGVPER AQQWYAQQSP DFRANLDAFA DATA SEQUENCE AGINAYAQQN PDDISPDVRQ VLPVSGADVV AHAHRLXNFL YVASPGRTLG DATA SEQUENCE EG 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.311 177.300 0.018 0.000 1.155 9 P CA 0.000 63.108 63.100 0.014 0.000 0.800 9 P CB 0.000 31.707 31.700 0.011 0.000 0.726 10 I N 0.155 120.738 120.570 0.021 0.000 2.618 10 I HA 0.552 4.721 4.170 -0.000 0.000 0.284 10 I C 0.514 176.652 176.117 0.035 0.000 1.146 10 I CA -0.960 60.356 61.300 0.027 0.000 1.425 10 I CB 0.655 38.672 38.000 0.029 0.000 1.383 10 I HN 0.127 nan 8.210 nan 0.000 0.562 11 A N 5.368 128.211 122.820 0.038 0.000 2.584 11 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 11 A C 0.747 178.370 177.584 0.065 0.000 1.043 11 A CA 0.265 52.327 52.037 0.043 0.000 0.756 11 A CB -0.348 18.676 19.000 0.040 0.000 0.963 11 A HN 1.203 nan 8.150 nan 0.000 0.511 12 A N 2.614 125.469 122.820 0.058 0.000 2.401 12 A HA 0.474 4.794 4.320 -0.000 0.000 0.259 12 A C -0.089 177.562 177.584 0.112 0.000 1.103 12 A CA -0.293 51.795 52.037 0.084 0.000 0.789 12 A CB -0.068 18.966 19.000 0.056 0.000 1.035 12 A HN 1.026 nan 8.150 nan 0.000 0.491 13 Y N 1.874 122.204 120.300 0.050 0.000 2.425 13 Y HA 0.320 4.869 4.550 -0.000 0.000 0.331 13 Y C 0.322 176.265 175.900 0.072 0.000 1.157 13 Y CA 0.697 58.836 58.100 0.065 0.000 1.372 13 Y CB 0.599 39.124 38.460 0.110 0.000 1.253 13 Y HN 0.577 nan 8.280 nan 0.000 0.536 14 K N 8.595 128.611 120.400 -0.640 0.000 2.521 14 K HA 0.282 4.602 4.320 -0.000 0.000 0.248 14 K C -2.626 173.624 176.600 -0.583 0.000 0.978 14 K CA -1.968 54.076 56.287 -0.404 0.000 0.947 14 K CB 0.996 33.354 32.500 -0.236 0.000 1.165 14 K HN 0.506 nan 8.250 nan 0.000 0.445 15 P HA 0.024 nan 4.420 nan 0.000 0.265 15 P C -0.379 176.898 177.300 -0.038 0.000 1.193 15 P CA -0.011 63.096 63.100 0.012 0.000 0.765 15 P CB 0.915 32.790 31.700 0.293 0.000 0.823 16 R N 0.849 121.335 120.500 -0.024 0.000 2.308 16 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 16 R C 0.639 176.945 176.300 0.010 0.000 0.898 16 R CA 0.166 56.252 56.100 -0.022 0.000 1.046 16 R CB 0.259 30.538 30.300 -0.034 0.000 1.026 16 R HN 0.665 nan 8.270 nan 0.000 0.512 17 S N -0.510 115.213 115.700 0.038 0.000 2.570 17 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 17 S C -1.311 173.333 174.600 0.074 0.000 1.149 17 S CA -1.249 56.975 58.200 0.040 0.000 0.837 17 S CB 1.617 64.831 63.200 0.022 0.000 1.124 17 S HN -0.089 nan 8.310 nan 0.000 0.465 18 N N 2.365 121.102 118.700 0.062 0.000 2.444 18 N HA 0.474 5.214 4.740 -0.000 0.000 0.271 18 N C -0.451 175.104 175.510 0.075 0.000 1.069 18 N CA -0.196 52.904 53.050 0.085 0.000 0.965 18 N CB 0.871 39.392 38.487 0.058 0.000 1.092 18 N HN 0.862 nan 8.380 nan 0.000 0.476 19 E N 0.871 121.141 120.200 0.117 0.000 2.388 19 E HA 0.411 4.761 4.350 -0.000 0.000 0.281 19 E C -1.431 175.251 176.600 0.135 0.000 1.046 19 E CA -0.712 55.743 56.400 0.092 0.000 0.825 19 E CB 0.966 30.706 29.700 0.066 0.000 1.243 19 E HN 0.280 nan 8.360 nan 0.000 0.438 20 I N 1.949 122.566 120.570 0.079 0.000 2.406 20 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 20 I C -1.134 175.013 176.117 0.049 0.000 0.999 20 I CA -1.173 60.126 61.300 -0.002 0.000 1.124 20 I CB 1.294 39.228 38.000 -0.110 0.000 1.289 20 I HN 0.362 nan 8.210 nan 0.000 0.441 21 L N 6.514 127.778 121.223 0.067 0.000 2.294 21 L HA 0.377 4.717 4.340 -0.000 0.000 0.283 21 L C -0.968 175.994 176.870 0.154 0.000 1.015 21 L CA -0.220 54.714 54.840 0.156 0.000 0.831 21 L CB 0.438 42.588 42.059 0.152 0.000 1.217 21 L HN 0.394 nan 8.230 nan 0.000 0.420 22 W N 2.209 123.617 121.300 0.181 0.000 2.365 22 W HA 0.445 5.105 4.660 -0.001 0.000 0.316 22 W C 0.547 177.165 176.519 0.165 0.000 1.164 22 W CA -0.611 56.842 57.345 0.180 0.000 1.204 22 W CB 0.672 30.208 29.460 0.127 0.000 1.213 22 W HN 0.551 nan 8.180 nan 0.000 0.539 23 D N 0.142 120.789 120.400 0.411 0.000 2.466 23 D HA 0.283 4.923 4.640 -0.000 0.000 0.262 23 D C 1.448 177.872 176.300 0.206 0.000 1.177 23 D CA -0.642 53.528 54.000 0.282 0.000 1.035 23 D CB 0.143 41.130 40.800 0.312 0.000 1.105 23 D HN 0.488 nan 8.370 nan 0.000 0.551 24 G N -1.638 107.208 108.800 0.077 0.000 2.586 24 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 24 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 24 G C 0.636 175.403 174.900 -0.221 0.000 1.128 24 G CA 0.385 45.424 45.100 -0.102 0.000 0.774 24 G HN 0.505 nan 8.290 nan 0.000 0.543 25 Y N -0.599 119.770 120.300 0.115 0.000 2.467 25 Y HA 0.349 4.899 4.550 0.000 0.000 0.250 25 Y C 1.878 177.852 175.900 0.124 0.000 1.155 25 Y CA 0.036 58.194 58.100 0.098 0.000 1.249 25 Y CB 0.861 39.373 38.460 0.086 0.000 1.146 25 Y HN 0.218 nan 8.280 nan 0.000 0.524 26 G N 0.616 109.591 108.800 0.291 0.000 2.137 26 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 26 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 26 G C -0.412 174.760 174.900 0.454 0.000 1.002 26 G CA 0.064 45.377 45.100 0.355 0.000 0.702 26 G HN 0.087 nan 8.290 nan 0.000 0.515 27 V N 2.619 122.735 119.914 0.338 0.000 2.406 27 V HA 0.516 4.636 4.120 -0.000 0.000 0.272 27 V C -1.357 174.692 176.094 -0.075 0.000 1.043 27 V CA -1.319 61.050 62.300 0.115 0.000 0.915 27 V CB 1.665 33.510 31.823 0.036 0.000 0.988 27 V HN 0.283 nan 8.190 nan 0.000 0.466 28 P HA 0.324 nan 4.420 nan 0.000 0.292 28 P C -1.003 175.909 177.300 -0.646 0.000 1.287 28 P CA -0.387 62.205 63.100 -0.846 0.000 0.800 28 P CB 0.851 31.816 31.700 -1.225 0.000 0.945 29 H N 3.958 122.810 119.070 -0.364 0.000 2.673 29 H HA 0.351 4.907 4.556 -0.000 0.000 0.293 29 H C 0.041 175.185 175.328 -0.306 0.000 1.065 29 H CA -0.513 55.368 56.048 -0.278 0.000 1.236 29 H CB 0.578 30.302 29.762 -0.063 0.000 1.389 29 H HN 0.325 nan 8.280 nan 0.000 0.481 30 I N 4.092 124.463 120.570 -0.333 0.000 2.312 30 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 30 I C -0.479 175.452 176.117 -0.311 0.000 1.031 30 I CA -0.350 60.817 61.300 -0.222 0.000 1.293 30 I CB 0.266 38.163 38.000 -0.171 0.000 1.403 30 I HN 0.333 nan 8.210 nan 0.000 0.484 31 Y N 4.587 124.892 120.300 0.009 0.000 2.328 31 Y HA 0.695 5.245 4.550 -0.000 0.000 0.337 31 Y C 0.690 176.630 175.900 0.067 0.000 0.966 31 Y CA -0.781 57.355 58.100 0.059 0.000 1.136 31 Y CB 1.931 40.450 38.460 0.097 0.000 1.170 31 Y HN 0.581 nan 8.280 nan 0.000 0.470 32 G N 0.588 109.494 108.800 0.177 0.000 2.524 32 G HA2 0.442 4.402 3.960 -0.000 0.000 0.310 32 G HA3 0.442 4.402 3.960 -0.000 0.000 0.310 32 G C 0.382 175.357 174.900 0.125 0.000 1.279 32 G CA -0.873 44.312 45.100 0.143 0.000 0.974 32 G HN 0.661 nan 8.290 nan 0.000 0.484 33 V N -1.481 118.490 119.914 0.095 0.000 3.141 33 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 33 V C 0.361 176.492 176.094 0.062 0.000 1.126 33 V CA 1.375 63.714 62.300 0.065 0.000 1.141 33 V CB -1.488 30.359 31.823 0.041 0.000 0.743 33 V HN 0.750 nan 8.190 nan 0.000 0.492 34 D N -2.912 117.537 120.400 0.081 0.000 2.665 34 D HA 0.654 5.294 4.640 -0.000 0.000 0.287 34 D C 0.727 177.107 176.300 0.133 0.000 1.266 34 D CA -0.063 53.989 54.000 0.087 0.000 0.830 34 D CB 1.139 41.978 40.800 0.065 0.000 1.356 34 D HN 0.081 nan 8.370 nan 0.000 0.437 35 A N -0.308 122.603 122.820 0.151 0.000 1.851 35 A HA 0.021 4.340 4.320 -0.000 0.000 0.216 35 A C -0.607 177.178 177.584 0.335 0.000 1.195 35 A CA 2.040 54.231 52.037 0.256 0.000 0.622 35 A CB -1.896 17.233 19.000 0.214 0.000 0.831 35 A HN 0.609 nan 8.150 nan 0.000 0.444 36 P HA -0.123 nan 4.420 nan 0.000 0.216 36 P C 1.721 179.189 177.300 0.281 0.000 1.153 36 P CA 1.879 65.094 63.100 0.191 0.000 0.858 36 P CB -0.124 31.628 31.700 0.087 0.000 0.789 37 S N -0.708 115.114 115.700 0.204 0.000 2.368 37 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 37 S C 2.027 176.796 174.600 0.281 0.000 1.030 37 S CA 1.419 59.736 58.200 0.193 0.000 0.999 37 S CB -1.030 62.237 63.200 0.112 0.000 0.844 37 S HN 0.153 nan 8.310 nan 0.000 0.459 38 A N 0.737 123.712 122.820 0.258 0.000 1.898 38 A HA 0.013 4.332 4.320 -0.000 0.000 0.216 38 A C 1.826 179.553 177.584 0.238 0.000 1.181 38 A CA 1.195 53.339 52.037 0.179 0.000 0.620 38 A CB -0.858 18.188 19.000 0.076 0.000 0.819 38 A HN 0.457 nan 8.150 nan 0.000 0.442 39 F N -1.743 118.359 119.950 0.254 0.000 2.216 39 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 39 F C 2.164 178.229 175.800 0.442 0.000 1.085 39 F CA 1.521 59.752 58.000 0.386 0.000 1.326 39 F CB -0.658 38.516 39.000 0.291 0.000 1.027 39 F HN 0.454 nan 8.300 nan 0.000 0.497 40 Y N 0.482 121.020 120.300 0.398 0.000 2.163 40 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 40 Y C 2.492 178.542 175.900 0.250 0.000 1.136 40 Y CA 1.619 59.883 58.100 0.274 0.000 1.147 40 Y CB -0.905 37.675 38.460 0.200 0.000 0.987 40 Y HN -0.013 nan 8.280 nan 0.000 0.509 41 G N -1.045 107.966 108.800 0.351 0.000 2.432 41 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 41 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 41 G C 1.492 176.530 174.900 0.230 0.000 1.135 41 G CA 0.942 46.174 45.100 0.221 0.000 0.767 41 G HN 0.522 nan 8.290 nan 0.000 0.550 42 Y N 2.129 122.482 120.300 0.089 0.000 2.200 42 Y HA 0.027 4.577 4.550 -0.001 0.000 0.290 42 Y C 2.686 178.619 175.900 0.054 0.000 1.137 42 Y CA 0.896 59.054 58.100 0.096 0.000 1.163 42 Y CB -0.690 37.852 38.460 0.137 0.000 0.988 42 Y HN 0.118 nan 8.280 nan 0.000 0.518 43 G N -1.283 107.425 108.800 -0.154 0.000 2.402 43 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 43 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 43 G C 1.591 176.235 174.900 -0.428 0.000 1.162 43 G CA 0.614 45.166 45.100 -0.914 0.000 0.777 43 G HN 0.580 nan 8.290 nan 0.000 0.539 44 W N 1.589 122.662 121.300 -0.379 0.000 2.354 44 W HA -0.002 4.657 4.660 -0.000 0.000 0.315 44 W C 2.889 179.312 176.519 -0.159 0.000 1.206 44 W CA 2.428 59.632 57.345 -0.235 0.000 1.290 44 W CB -0.162 29.197 29.460 -0.169 0.000 1.152 44 W HN 0.255 nan 8.180 nan 0.000 0.489 45 A N -0.254 122.763 122.820 0.329 0.000 1.883 45 A HA -0.302 4.017 4.320 -0.000 0.000 0.217 45 A C 1.879 179.504 177.584 0.068 0.000 1.186 45 A CA 2.049 54.295 52.037 0.348 0.000 0.624 45 A CB -1.058 18.036 19.000 0.157 0.000 0.822 45 A HN 0.517 nan 8.150 nan 0.000 0.444 46 Q N -0.944 118.808 119.800 -0.080 0.000 2.124 46 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 46 Q C 2.427 178.268 176.000 -0.264 0.000 0.977 46 Q CA 1.309 57.031 55.803 -0.135 0.000 0.850 46 Q CB -0.351 28.272 28.738 -0.193 0.000 0.901 46 Q HN 0.710 nan 8.270 nan 0.000 0.429 47 A N 1.163 123.717 122.820 -0.443 0.000 1.898 47 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 47 A C 2.023 179.059 177.584 -0.913 0.000 1.181 47 A CA 1.369 53.056 52.037 -0.583 0.000 0.620 47 A CB -0.477 18.177 19.000 -0.577 0.000 0.819 47 A HN 0.222 nan 8.150 nan 0.000 0.442 48 R N -0.254 119.478 120.500 -1.280 0.000 2.081 48 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 48 R C 2.038 177.993 176.300 -0.576 0.000 1.131 48 R CA 1.852 57.175 56.100 -1.295 0.000 0.960 48 R CB -0.194 29.524 30.300 -0.969 0.000 0.856 48 R HN 0.495 nan 8.270 nan 0.000 0.436 49 S N -0.877 114.592 115.700 -0.386 0.000 2.425 49 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 49 S C 0.482 174.677 174.600 -0.676 0.000 1.024 49 S CA 0.450 58.398 58.200 -0.419 0.000 0.951 49 S CB 0.225 63.274 63.200 -0.251 0.000 0.796 49 S HN 0.457 nan 8.310 nan 0.000 0.498 50 H N -0.651 118.316 119.070 -0.172 0.000 2.885 50 H HA 0.280 4.836 4.556 -0.000 0.000 0.237 50 H C 1.530 176.739 175.328 -0.199 0.000 1.229 50 H CA 0.128 56.086 56.048 -0.151 0.000 0.947 50 H CB -0.140 29.555 29.762 -0.111 0.000 2.223 50 H HN 0.348 nan 8.280 nan 0.000 0.628 51 G N 1.016 109.711 108.800 -0.175 0.000 2.476 51 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 51 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 51 G C 1.288 176.102 174.900 -0.144 0.000 1.164 51 G CA 0.984 45.970 45.100 -0.189 0.000 0.768 51 G HN 0.249 nan 8.290 nan 0.000 0.560 52 D N 0.564 120.899 120.400 -0.108 0.000 2.106 52 D HA -0.113 4.527 4.640 -0.000 0.000 0.191 52 D C 2.333 178.550 176.300 -0.138 0.000 0.997 52 D CA 1.119 55.055 54.000 -0.106 0.000 0.834 52 D CB -0.578 40.169 40.800 -0.088 0.000 0.956 52 D HN 0.443 nan 8.370 nan 0.000 0.448 53 N N -0.177 118.451 118.700 -0.120 0.000 2.331 53 N HA 0.001 4.740 4.740 -0.000 0.000 0.180 53 N C 1.962 177.360 175.510 -0.186 0.000 1.019 53 N CA 0.117 53.083 53.050 -0.140 0.000 0.881 53 N CB 0.197 38.628 38.487 -0.093 0.000 0.972 53 N HN 0.136 nan 8.380 nan 0.000 0.435 54 I N 1.063 121.496 120.570 -0.228 0.000 2.252 54 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 54 I C 1.997 177.826 176.117 -0.481 0.000 1.102 54 I CA 0.962 62.018 61.300 -0.407 0.000 1.385 54 I CB -0.114 37.619 38.000 -0.445 0.000 1.064 54 I HN 0.153 nan 8.210 nan 0.000 0.414 55 L N 0.145 121.188 121.223 -0.300 0.000 2.056 55 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 55 L C 2.760 179.643 176.870 0.022 0.000 1.078 55 L CA 1.250 56.003 54.840 -0.145 0.000 0.749 55 L CB -0.535 41.476 42.059 -0.080 0.000 0.901 55 L HN 0.210 nan 8.230 nan 0.000 0.433 56 R N 0.411 120.856 120.500 -0.091 0.000 2.081 56 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 56 R C 2.334 178.655 176.300 0.036 0.000 1.131 56 R CA 1.282 57.250 56.100 -0.220 0.000 0.960 56 R CB -0.144 29.819 30.300 -0.562 0.000 0.856 56 R HN 0.288 nan 8.270 nan 0.000 0.436 57 L N -0.731 120.496 121.223 0.007 0.000 2.056 57 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 57 L C 2.160 179.225 176.870 0.325 0.000 1.078 57 L CA 1.379 56.291 54.840 0.120 0.000 0.749 57 L CB -0.494 41.509 42.059 -0.093 0.000 0.901 57 L HN 0.338 nan 8.230 nan 0.000 0.433 58 Y N -0.287 120.052 120.300 0.065 0.000 2.274 58 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 58 Y C 2.571 178.609 175.900 0.230 0.000 1.145 58 Y CA 0.267 58.449 58.100 0.135 0.000 1.203 58 Y CB -0.346 38.173 38.460 0.099 0.000 0.984 58 Y HN 0.243 nan 8.280 nan 0.000 0.533 59 G N 0.045 109.155 108.800 0.516 0.000 2.418 59 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 59 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 59 G C 1.320 176.491 174.900 0.451 0.000 1.158 59 G CA 0.820 46.277 45.100 0.595 0.000 0.771 59 G HN 0.385 nan 8.290 nan 0.000 0.545 60 E N 0.512 121.013 120.200 0.501 0.000 2.072 60 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 60 E C 2.894 179.641 176.600 0.245 0.000 0.985 60 E CA 0.701 57.331 56.400 0.383 0.000 0.801 60 E CB -0.175 29.768 29.700 0.407 0.000 0.750 60 E HN 0.399 nan 8.360 nan 0.000 0.452 61 A N 1.261 124.238 122.820 0.262 0.000 2.125 61 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 61 A C 1.915 179.551 177.584 0.086 0.000 1.156 61 A CA 0.953 53.097 52.037 0.178 0.000 0.671 61 A CB -0.312 18.822 19.000 0.223 0.000 0.794 61 A HN 0.078 nan 8.150 nan 0.000 0.459 62 R N -1.584 118.973 120.500 0.094 0.000 2.275 62 R HA 0.159 4.498 4.340 -0.000 0.000 0.199 62 R C 1.277 177.559 176.300 -0.031 0.000 0.989 62 R CA 0.549 56.664 56.100 0.026 0.000 1.016 62 R CB -0.074 30.255 30.300 0.048 0.000 0.918 62 R HN 0.674 nan 8.270 nan 0.000 0.473 63 G N 1.392 110.182 108.800 -0.016 0.000 2.136 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 63 G C 0.430 175.258 174.900 -0.121 0.000 0.989 63 G CA 0.164 45.232 45.100 -0.053 0.000 0.682 63 G HN 0.316 nan 8.290 nan 0.000 0.522 64 K N 0.073 120.356 120.400 -0.194 0.000 2.455 64 K HA 0.317 4.637 4.320 -0.000 0.000 0.206 64 K C 2.258 178.532 176.600 -0.545 0.000 1.027 64 K CA 0.243 56.227 56.287 -0.506 0.000 1.113 64 K CB 0.508 32.442 32.500 -0.944 0.000 0.850 64 K HN 0.270 nan 8.250 nan 0.000 0.503 65 G N 1.566 110.303 108.800 -0.106 0.000 2.446 65 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 65 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 65 G C 1.537 176.463 174.900 0.043 0.000 1.168 65 G CA 1.114 46.300 45.100 0.144 0.000 0.771 65 G HN 0.340 nan 8.290 nan 0.000 0.551 66 A N 0.529 123.364 122.820 0.024 0.000 1.902 66 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 66 A C 2.159 179.675 177.584 -0.112 0.000 1.181 66 A CA 2.007 54.060 52.037 0.026 0.000 0.623 66 A CB -0.452 18.560 19.000 0.019 0.000 0.818 66 A HN 0.488 nan 8.150 nan 0.000 0.443 67 E N -1.462 118.574 120.200 -0.274 0.000 2.077 67 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 67 E C 1.731 178.120 176.600 -0.351 0.000 0.989 67 E CA 1.501 57.700 56.400 -0.334 0.000 0.800 67 E CB -0.201 29.212 29.700 -0.479 0.000 0.746 67 E HN 0.706 nan 8.360 nan 0.000 0.452 68 Y N -1.456 118.475 120.300 -0.615 0.000 2.269 68 Y HA -0.078 4.472 4.550 -0.000 0.000 0.294 68 Y C 1.642 176.907 175.900 -1.058 0.000 1.120 68 Y CA 0.510 57.970 58.100 -1.066 0.000 1.159 68 Y CB -0.202 37.024 38.460 -2.056 0.000 1.024 68 Y HN 0.262 nan 8.280 nan 0.000 0.532 69 W N -0.313 120.952 121.300 -0.059 0.000 2.870 69 W HA 0.554 5.214 4.660 0.000 0.000 0.358 69 W C 0.818 177.350 176.519 0.022 0.000 1.043 69 W CA 0.582 57.834 57.345 -0.156 0.000 1.692 69 W CB -0.087 28.979 29.460 -0.656 0.000 1.100 69 W HN 0.160 nan 8.180 nan 0.000 0.557 70 G N 1.213 110.118 108.800 0.175 0.000 2.627 70 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.214 70 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.214 70 G C -1.767 173.282 174.900 0.248 0.000 1.331 70 G CA -0.438 44.777 45.100 0.191 0.000 0.891 70 G HN -0.184 nan 8.290 nan 0.000 0.539 71 P HA -0.072 nan 4.420 nan 0.000 0.218 71 P C 1.199 178.572 177.300 0.121 0.000 1.154 71 P CA 1.932 65.107 63.100 0.124 0.000 0.872 71 P CB -0.060 31.690 31.700 0.083 0.000 0.790 72 D N -2.658 117.828 120.400 0.144 0.000 2.350 72 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 72 D C 0.972 177.154 176.300 -0.196 0.000 0.968 72 D CA 1.146 55.127 54.000 -0.031 0.000 0.894 72 D CB -0.318 40.432 40.800 -0.083 0.000 0.909 72 D HN 0.375 nan 8.370 nan 0.000 0.520 73 Y N -0.025 120.343 120.300 0.113 0.000 2.481 73 Y HA 0.180 4.730 4.550 0.000 0.000 0.247 73 Y C 2.030 177.992 175.900 0.103 0.000 1.151 73 Y CA -0.439 57.745 58.100 0.140 0.000 1.238 73 Y CB 0.339 38.956 38.460 0.262 0.000 1.179 73 Y HN -0.113 nan 8.280 nan 0.000 0.524 74 E N 0.375 120.684 120.200 0.183 0.000 2.077 74 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 74 E C 1.676 178.330 176.600 0.089 0.000 0.989 74 E CA 1.279 57.748 56.400 0.116 0.000 0.800 74 E CB 0.270 30.018 29.700 0.080 0.000 0.746 74 E HN 0.321 nan 8.360 nan 0.000 0.452 75 Q N -0.137 119.701 119.800 0.064 0.000 2.084 75 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 75 Q C 2.263 178.325 176.000 0.103 0.000 0.978 75 Q CA 1.731 57.567 55.803 0.055 0.000 0.844 75 Q CB -0.716 28.023 28.738 0.001 0.000 0.898 75 Q HN 0.282 nan 8.270 nan 0.000 0.426 76 T N 0.731 115.349 114.554 0.107 0.000 2.821 76 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 76 T C 1.879 176.696 174.700 0.195 0.000 1.046 76 T CA 1.626 63.829 62.100 0.173 0.000 1.139 76 T CB -0.223 68.741 68.868 0.160 0.000 0.871 76 T HN 0.326 nan 8.240 nan 0.000 0.454 77 T N 1.782 116.424 114.554 0.147 0.000 2.708 77 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 77 T C 2.134 176.868 174.700 0.058 0.000 1.037 77 T CA 1.005 63.157 62.100 0.087 0.000 1.146 77 T CB -0.460 68.443 68.868 0.057 0.000 0.865 77 T HN 0.149 nan 8.240 nan 0.000 0.435 78 V N 0.738 120.702 119.914 0.083 0.000 2.343 78 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 78 V C 2.011 178.164 176.094 0.099 0.000 1.051 78 V CA 1.363 63.704 62.300 0.069 0.000 1.036 78 V CB -0.649 31.223 31.823 0.082 0.000 0.654 78 V HN 0.682 nan 8.190 nan 0.000 0.451 79 W N 0.416 121.687 121.300 -0.048 0.000 2.355 79 W HA -0.164 4.496 4.660 0.000 0.000 0.309 79 W C 2.046 178.472 176.519 -0.155 0.000 1.206 79 W CA 1.546 58.851 57.345 -0.068 0.000 1.284 79 W CB -0.150 29.291 29.460 -0.030 0.000 1.145 79 W HN 0.228 nan 8.180 nan 0.000 0.502 80 L N 0.420 121.561 121.223 -0.136 0.000 2.072 80 L HA -0.225 4.115 4.340 -0.000 0.000 0.205 80 L C 2.643 179.300 176.870 -0.355 0.000 1.079 80 L CA 0.871 55.495 54.840 -0.360 0.000 0.752 80 L CB -1.025 40.949 42.059 -0.141 0.000 0.906 80 L HN -0.004 nan 8.230 nan 0.000 0.436 81 L N -0.763 120.338 121.223 -0.203 0.000 2.056 81 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 81 L C 2.583 179.328 176.870 -0.208 0.000 1.078 81 L CA 1.295 56.029 54.840 -0.177 0.000 0.749 81 L CB -0.754 41.241 42.059 -0.106 0.000 0.901 81 L HN 0.237 nan 8.230 nan 0.000 0.433 82 T N -0.718 113.709 114.554 -0.211 0.000 2.867 82 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 82 T C 1.481 175.999 174.700 -0.303 0.000 1.057 82 T CA 0.986 62.965 62.100 -0.201 0.000 1.136 82 T CB -0.171 68.617 68.868 -0.134 0.000 0.874 82 T HN 0.263 nan 8.240 nan 0.000 0.466 83 N N 0.489 118.876 118.700 -0.521 0.000 2.314 83 N HA 0.132 4.872 4.740 -0.000 0.000 0.200 83 N C 1.273 176.473 175.510 -0.518 0.000 1.135 83 N CA 0.383 53.044 53.050 -0.648 0.000 0.835 83 N CB 0.332 38.024 38.487 -1.324 0.000 0.989 83 N HN 0.501 nan 8.380 nan 0.000 0.478 84 G N 0.831 109.411 108.800 -0.367 0.000 2.283 84 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 84 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 84 G C 1.153 175.892 174.900 -0.268 0.000 1.029 84 G CA 0.620 45.566 45.100 -0.257 0.000 0.840 84 G HN 0.224 nan 8.290 nan 0.000 0.505 85 V N 0.569 120.253 119.914 -0.383 0.000 2.255 85 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 85 V C 1.004 177.012 176.094 -0.143 0.000 1.051 85 V CA 2.695 64.817 62.300 -0.297 0.000 1.018 85 V CB -0.990 30.558 31.823 -0.457 0.000 0.641 85 V HN 0.426 nan 8.190 nan 0.000 0.445 86 P HA -0.157 nan 4.420 nan 0.000 0.215 86 P C 1.597 178.844 177.300 -0.087 0.000 1.157 86 P CA 1.477 64.524 63.100 -0.089 0.000 0.868 86 P CB -0.042 31.607 31.700 -0.085 0.000 0.788 87 E N -0.804 119.335 120.200 -0.101 0.000 2.150 87 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 87 E C 2.241 178.778 176.600 -0.106 0.000 0.985 87 E CA 0.590 56.940 56.400 -0.083 0.000 0.814 87 E CB -0.316 29.338 29.700 -0.076 0.000 0.752 87 E HN 0.178 nan 8.360 nan 0.000 0.466 88 R N 0.872 121.262 120.500 -0.183 0.000 2.115 88 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 88 R C 2.255 178.298 176.300 -0.428 0.000 1.111 88 R CA 1.072 56.963 56.100 -0.348 0.000 0.976 88 R CB -0.115 29.870 30.300 -0.525 0.000 0.870 88 R HN 0.125 nan 8.270 nan 0.000 0.445 89 A N 0.712 123.373 122.820 -0.266 0.000 1.902 89 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 89 A C 2.005 179.626 177.584 0.061 0.000 1.181 89 A CA 1.174 53.150 52.037 -0.103 0.000 0.623 89 A CB -0.390 18.596 19.000 -0.022 0.000 0.818 89 A HN 0.335 nan 8.150 nan 0.000 0.443 90 Q N -0.654 119.164 119.800 0.030 0.000 2.084 90 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 90 Q C 2.193 178.300 176.000 0.178 0.000 0.978 90 Q CA 1.960 57.824 55.803 0.102 0.000 0.844 90 Q CB -0.444 28.320 28.738 0.043 0.000 0.898 90 Q HN 0.926 nan 8.270 nan 0.000 0.426 91 Q N -0.733 119.139 119.800 0.119 0.000 2.046 91 Q HA -0.157 4.182 4.340 -0.000 0.000 0.200 91 Q C 1.617 177.797 176.000 0.299 0.000 0.975 91 Q CA 1.150 57.053 55.803 0.166 0.000 0.836 91 Q CB -0.055 28.754 28.738 0.120 0.000 0.896 91 Q HN 0.313 nan 8.270 nan 0.000 0.428 92 W N -0.106 121.210 121.300 0.028 0.000 2.363 92 W HA -0.166 4.493 4.660 -0.001 0.000 0.296 92 W C 2.131 178.691 176.519 0.070 0.000 1.212 92 W CA 0.773 58.128 57.345 0.016 0.000 1.260 92 W CB -1.177 28.268 29.460 -0.025 0.000 1.131 92 W HN 0.350 nan 8.180 nan 0.000 0.530 93 Y N 1.046 121.488 120.300 0.236 0.000 2.145 93 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 93 Y C 2.384 178.349 175.900 0.109 0.000 1.145 93 Y CA 2.573 60.763 58.100 0.151 0.000 1.148 93 Y CB -0.841 37.685 38.460 0.109 0.000 0.981 93 Y HN -0.122 nan 8.280 nan 0.000 0.507 94 A N -0.171 122.693 122.820 0.073 0.000 2.067 94 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 94 A C 1.946 179.494 177.584 -0.059 0.000 1.158 94 A CA 1.528 53.544 52.037 -0.035 0.000 0.661 94 A CB -0.532 18.515 19.000 0.079 0.000 0.801 94 A HN 0.689 nan 8.150 nan 0.000 0.452 95 Q N -0.269 119.523 119.800 -0.012 0.000 2.403 95 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 95 Q C 0.033 175.991 176.000 -0.070 0.000 0.932 95 Q CA -0.104 55.679 55.803 -0.033 0.000 0.945 95 Q CB 0.183 28.910 28.738 -0.018 0.000 1.045 95 Q HN 0.570 nan 8.270 nan 0.000 0.511 96 Q N 1.066 120.812 119.800 -0.091 0.000 2.421 96 Q HA 0.061 4.401 4.340 -0.000 0.000 0.255 96 Q C 0.254 176.217 176.000 -0.062 0.000 1.013 96 Q CA 0.120 55.887 55.803 -0.060 0.000 0.895 96 Q CB 0.899 29.608 28.738 -0.048 0.000 1.271 96 Q HN 0.228 nan 8.270 nan 0.000 0.460 97 S N 1.089 116.779 115.700 -0.017 0.000 2.584 97 S HA 0.144 4.614 4.470 -0.000 0.000 0.270 97 S C -1.775 172.817 174.600 -0.013 0.000 1.346 97 S CA -1.027 57.164 58.200 -0.016 0.000 1.018 97 S CB 0.620 63.819 63.200 -0.001 0.000 0.899 97 S HN 0.299 nan 8.310 nan 0.000 0.542 98 P HA -0.106 nan 4.420 nan 0.000 0.215 98 P C 0.786 178.075 177.300 -0.019 0.000 1.157 98 P CA 1.341 64.423 63.100 -0.029 0.000 0.874 98 P CB -0.037 31.651 31.700 -0.020 0.000 0.790 99 D N -1.686 118.717 120.400 0.005 0.000 2.097 99 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 99 D C 1.691 177.987 176.300 -0.006 0.000 0.989 99 D CA 1.070 55.075 54.000 0.008 0.000 0.827 99 D CB -0.960 39.861 40.800 0.035 0.000 0.966 99 D HN 0.093 nan 8.370 nan 0.000 0.456 100 F N 1.207 121.088 119.950 -0.115 0.000 2.325 100 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 100 F C 2.320 178.028 175.800 -0.153 0.000 1.090 100 F CA 0.789 58.695 58.000 -0.157 0.000 1.392 100 F CB 0.024 38.954 39.000 -0.116 0.000 1.053 100 F HN -0.207 nan 8.300 nan 0.000 0.521 101 R N 0.169 120.623 120.500 -0.077 0.000 2.096 101 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 101 R C 2.289 178.514 176.300 -0.125 0.000 1.127 101 R CA 1.264 57.281 56.100 -0.138 0.000 0.968 101 R CB -0.493 29.691 30.300 -0.194 0.000 0.861 101 R HN 0.287 nan 8.270 nan 0.000 0.440 102 A N 1.149 123.893 122.820 -0.126 0.000 1.972 102 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 102 A C 1.688 179.171 177.584 -0.168 0.000 1.169 102 A CA 1.495 53.478 52.037 -0.089 0.000 0.635 102 A CB -0.459 18.504 19.000 -0.061 0.000 0.810 102 A HN 0.400 nan 8.150 nan 0.000 0.446 103 N N 0.198 118.641 118.700 -0.429 0.000 2.142 103 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 103 N C 1.669 176.868 175.510 -0.518 0.000 1.023 103 N CA 1.230 53.803 53.050 -0.794 0.000 0.852 103 N CB -0.490 36.912 38.487 -1.807 0.000 0.998 103 N HN 0.496 nan 8.380 nan 0.000 0.424 104 L N 1.069 122.016 121.223 -0.460 0.000 2.046 104 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 104 L C 1.681 178.642 176.870 0.151 0.000 1.077 104 L CA 1.138 55.919 54.840 -0.098 0.000 0.747 104 L CB -0.373 41.680 42.059 -0.011 0.000 0.896 104 L HN 0.044 nan 8.230 nan 0.000 0.432 105 D N 0.152 120.632 120.400 0.134 0.000 2.117 105 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 105 D C 2.220 178.650 176.300 0.217 0.000 0.987 105 D CA 1.499 55.610 54.000 0.185 0.000 0.829 105 D CB -0.056 40.842 40.800 0.163 0.000 0.961 105 D HN 0.327 nan 8.370 nan 0.000 0.460 106 A N 0.447 123.396 122.820 0.214 0.000 1.902 106 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 106 A C 2.106 179.943 177.584 0.421 0.000 1.181 106 A CA 0.966 53.200 52.037 0.329 0.000 0.623 106 A CB -0.971 18.212 19.000 0.306 0.000 0.818 106 A HN 0.229 nan 8.150 nan 0.000 0.443 107 F N 0.998 121.109 119.950 0.269 0.000 2.075 107 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 107 F C 2.567 178.477 175.800 0.183 0.000 1.113 107 F CA 1.379 59.537 58.000 0.264 0.000 1.218 107 F CB -0.524 38.658 39.000 0.303 0.000 0.984 107 F HN 0.247 nan 8.300 nan 0.000 0.472 108 A N 0.364 123.369 122.820 0.308 0.000 1.908 108 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 108 A C 2.398 180.040 177.584 0.096 0.000 1.181 108 A CA 1.926 54.075 52.037 0.186 0.000 0.627 108 A CB -1.618 17.512 19.000 0.217 0.000 0.818 108 A HN 0.532 nan 8.150 nan 0.000 0.445 109 A N -0.525 122.398 122.820 0.171 0.000 1.933 109 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 109 A C 2.401 180.057 177.584 0.121 0.000 1.175 109 A CA 1.933 54.105 52.037 0.225 0.000 0.628 109 A CB -1.357 17.868 19.000 0.375 0.000 0.814 109 A HN 0.754 nan 8.150 nan 0.000 0.444 110 G N -0.048 108.674 108.800 -0.130 0.000 2.422 110 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 110 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 110 G C 1.507 176.254 174.900 -0.255 0.000 1.146 110 G CA 1.118 45.879 45.100 -0.566 0.000 0.769 110 G HN 0.493 nan 8.290 nan 0.000 0.547 111 I N 0.941 121.357 120.570 -0.256 0.000 2.252 111 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 111 I C 2.478 178.545 176.117 -0.084 0.000 1.102 111 I CA 0.759 61.926 61.300 -0.222 0.000 1.385 111 I CB -0.204 37.660 38.000 -0.227 0.000 1.064 111 I HN 0.059 nan 8.210 nan 0.000 0.414 112 N N 1.289 119.980 118.700 -0.016 0.000 2.120 112 N HA -0.134 4.605 4.740 -0.000 0.000 0.188 112 N C 1.932 177.471 175.510 0.049 0.000 1.024 112 N CA 1.633 54.699 53.050 0.027 0.000 0.852 112 N CB -0.447 38.079 38.487 0.065 0.000 1.003 112 N HN 0.348 nan 8.380 nan 0.000 0.424 113 A N 0.619 123.509 122.820 0.117 0.000 1.883 113 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 113 A C 2.187 179.870 177.584 0.164 0.000 1.186 113 A CA 1.298 53.469 52.037 0.224 0.000 0.624 113 A CB -1.118 18.141 19.000 0.433 0.000 0.822 113 A HN 0.413 nan 8.150 nan 0.000 0.444 114 Y N 0.691 120.898 120.300 -0.155 0.000 2.128 114 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 114 Y C 2.634 178.356 175.900 -0.297 0.000 1.154 114 Y CA 1.526 59.285 58.100 -0.569 0.000 1.149 114 Y CB -0.583 37.186 38.460 -1.152 0.000 0.976 114 Y HN 0.303 nan 8.280 nan 0.000 0.505 115 A N 0.078 122.761 122.820 -0.229 0.000 1.933 115 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 115 A C 2.281 179.742 177.584 -0.206 0.000 1.175 115 A CA 1.816 53.720 52.037 -0.221 0.000 0.628 115 A CB -0.913 18.043 19.000 -0.075 0.000 0.814 115 A HN 0.692 nan 8.150 nan 0.000 0.444 116 Q N -1.425 118.306 119.800 -0.115 0.000 2.167 116 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 116 Q C 1.964 177.916 176.000 -0.080 0.000 0.970 116 Q CA 1.557 57.323 55.803 -0.062 0.000 0.855 116 Q CB -0.034 28.708 28.738 0.007 0.000 0.911 116 Q HN 0.620 nan 8.270 nan 0.000 0.438 117 Q N 0.077 119.812 119.800 -0.110 0.000 2.269 117 Q HA 0.112 4.451 4.340 -0.000 0.000 0.201 117 Q C -0.135 175.746 176.000 -0.198 0.000 0.946 117 Q CA 0.729 56.482 55.803 -0.084 0.000 0.877 117 Q CB 0.713 29.483 28.738 0.054 0.000 0.963 117 Q HN 0.269 nan 8.270 nan 0.000 0.472 118 N N -0.160 118.296 118.700 -0.407 0.000 2.723 118 N HA 0.177 4.917 4.740 -0.000 0.000 0.290 118 N C -2.395 172.919 175.510 -0.326 0.000 1.882 118 N CA -0.939 51.858 53.050 -0.422 0.000 0.851 118 N CB 1.419 39.465 38.487 -0.735 0.000 1.234 118 N HN 0.027 nan 8.380 nan 0.000 0.491 119 P HA -0.145 nan 4.420 nan 0.000 0.216 119 P C 0.982 178.218 177.300 -0.107 0.000 1.150 119 P CA 1.311 64.331 63.100 -0.134 0.000 0.843 119 P CB 0.401 32.046 31.700 -0.091 0.000 0.787 120 D N -1.489 118.850 120.400 -0.100 0.000 2.348 120 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 120 D C 0.984 177.242 176.300 -0.070 0.000 0.970 120 D CA 0.730 54.686 54.000 -0.073 0.000 0.889 120 D CB -0.402 40.361 40.800 -0.062 0.000 0.912 120 D HN 0.055 nan 8.370 nan 0.000 0.524 121 D N -0.400 119.947 120.400 -0.089 0.000 2.339 121 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 121 D C 0.144 176.428 176.300 -0.026 0.000 1.050 121 D CA 0.039 54.008 54.000 -0.051 0.000 0.856 121 D CB 0.760 41.543 40.800 -0.029 0.000 0.922 121 D HN 0.237 nan 8.370 nan 0.000 0.518 122 I N 1.233 121.776 120.570 -0.044 0.000 2.315 122 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 122 I C 0.863 176.956 176.117 -0.039 0.000 1.006 122 I CA -0.694 60.585 61.300 -0.035 0.000 1.265 122 I CB 1.102 39.075 38.000 -0.045 0.000 1.387 122 I HN -0.253 nan 8.210 nan 0.000 0.475 123 S N 8.227 123.904 115.700 -0.039 0.000 2.563 123 S HA 0.043 4.513 4.470 -0.000 0.000 0.294 123 S C -1.233 173.354 174.600 -0.022 0.000 1.279 123 S CA -0.580 57.599 58.200 -0.035 0.000 1.069 123 S CB 0.576 63.749 63.200 -0.046 0.000 0.828 123 S HN 0.398 nan 8.310 nan 0.000 0.497 124 P HA -0.174 nan 4.420 nan 0.000 0.216 124 P C 1.043 178.353 177.300 0.017 0.000 1.157 124 P CA 1.465 64.561 63.100 -0.006 0.000 0.880 124 P CB -0.054 31.644 31.700 -0.004 0.000 0.791 125 D N -0.586 119.842 120.400 0.047 0.000 2.350 125 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 125 D C 1.354 177.805 176.300 0.252 0.000 0.968 125 D CA 1.196 55.281 54.000 0.141 0.000 0.894 125 D CB -0.497 40.397 40.800 0.156 0.000 0.909 125 D HN 0.239 nan 8.370 nan 0.000 0.520 126 V N -3.475 116.510 119.914 0.118 0.000 3.477 126 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 126 V C 1.995 178.091 176.094 0.003 0.000 1.433 126 V CA -0.437 61.944 62.300 0.135 0.000 1.052 126 V CB -0.225 31.627 31.823 0.048 0.000 0.895 126 V HN -0.154 nan 8.190 nan 0.000 0.438 127 R N 1.899 122.381 120.500 -0.029 0.000 2.152 127 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 127 R C 2.337 178.573 176.300 -0.108 0.000 1.117 127 R CA 1.880 57.944 56.100 -0.060 0.000 0.981 127 R CB -0.319 29.951 30.300 -0.050 0.000 0.870 127 R HN 0.869 nan 8.270 nan 0.000 0.451 128 Q N 0.406 120.100 119.800 -0.177 0.000 2.364 128 Q HA -0.069 4.271 4.340 -0.000 0.000 0.207 128 Q C 1.639 177.405 176.000 -0.391 0.000 0.970 128 Q CA 1.230 56.863 55.803 -0.283 0.000 0.888 128 Q CB -0.069 28.435 28.738 -0.391 0.000 0.951 128 Q HN 0.164 nan 8.270 nan 0.000 0.469 129 V N 1.148 120.848 119.914 -0.357 0.000 2.453 129 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 129 V C 1.427 177.483 176.094 -0.063 0.000 1.048 129 V CA 0.636 62.791 62.300 -0.242 0.000 1.049 129 V CB -0.397 31.396 31.823 -0.049 0.000 0.672 129 V HN 0.334 nan 8.190 nan 0.000 0.457 130 L N 2.235 123.427 121.223 -0.052 0.000 2.483 130 L HA 0.185 4.525 4.340 -0.000 0.000 0.276 130 L C -1.612 175.253 176.870 -0.008 0.000 1.213 130 L CA -0.455 54.378 54.840 -0.013 0.000 0.843 130 L CB -0.758 41.287 42.059 -0.023 0.000 1.107 130 L HN 0.239 nan 8.230 nan 0.000 0.487 131 P HA 0.372 nan 4.420 nan 0.000 0.282 131 P C -0.788 176.549 177.300 0.061 0.000 1.259 131 P CA -0.454 62.667 63.100 0.035 0.000 0.826 131 P CB 1.823 33.545 31.700 0.037 0.000 1.064 132 V N -0.968 119.001 119.914 0.090 0.000 2.837 132 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 132 V C 0.223 176.376 176.094 0.098 0.000 1.059 132 V CA -0.554 61.830 62.300 0.139 0.000 1.004 132 V CB 0.959 32.949 31.823 0.279 0.000 1.045 132 V HN 0.837 nan 8.190 nan 0.000 0.465 133 S N 1.334 117.065 115.700 0.052 0.000 2.715 133 S HA 0.700 5.170 4.470 -0.000 0.000 0.307 133 S C 1.053 175.632 174.600 -0.036 0.000 1.119 133 S CA -0.126 58.067 58.200 -0.011 0.000 0.937 133 S CB 1.154 64.292 63.200 -0.103 0.000 1.150 133 S HN 1.481 nan 8.310 nan 0.000 0.521 134 G N 0.121 108.871 108.800 -0.082 0.000 2.448 134 G HA2 0.090 4.050 3.960 -0.000 0.000 0.219 134 G HA3 0.090 4.050 3.960 -0.000 0.000 0.219 134 G C 1.372 176.172 174.900 -0.168 0.000 1.127 134 G CA 0.762 45.861 45.100 -0.001 0.000 0.766 134 G HN 1.116 nan 8.290 nan 0.000 0.552 135 A N 0.950 123.447 122.820 -0.537 0.000 1.968 135 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 135 A C 2.061 179.550 177.584 -0.160 0.000 1.169 135 A CA 1.811 53.619 52.037 -0.382 0.000 0.638 135 A CB -0.241 18.487 19.000 -0.453 0.000 0.812 135 A HN 0.255 nan 8.150 nan 0.000 0.446 136 D N -0.016 120.271 120.400 -0.189 0.000 2.117 136 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 136 D C 2.108 178.125 176.300 -0.472 0.000 0.987 136 D CA 1.487 55.327 54.000 -0.268 0.000 0.829 136 D CB -0.343 40.308 40.800 -0.250 0.000 0.961 136 D HN 0.235 nan 8.370 nan 0.000 0.460 137 V N 0.943 120.646 119.914 -0.351 0.000 2.295 137 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 137 V C 2.715 178.818 176.094 0.015 0.000 1.049 137 V CA 1.073 63.257 62.300 -0.192 0.000 1.024 137 V CB -0.546 31.350 31.823 0.122 0.000 0.648 137 V HN 0.049 nan 8.190 nan 0.000 0.447 138 V N 0.273 120.243 119.914 0.094 0.000 2.343 138 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 138 V C 2.718 178.930 176.094 0.196 0.000 1.051 138 V CA 1.902 64.332 62.300 0.217 0.000 1.036 138 V CB -1.128 30.877 31.823 0.304 0.000 0.654 138 V HN 0.555 nan 8.190 nan 0.000 0.451 139 A N -0.236 122.638 122.820 0.091 0.000 1.883 139 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 139 A C 2.138 179.803 177.584 0.135 0.000 1.186 139 A CA 2.461 54.551 52.037 0.090 0.000 0.624 139 A CB -0.880 18.130 19.000 0.016 0.000 0.822 139 A HN 0.738 nan 8.150 nan 0.000 0.444 140 H N -0.066 119.016 119.070 0.021 0.000 2.353 140 H HA 0.076 4.631 4.556 -0.000 0.000 0.300 140 H C 2.103 177.544 175.328 0.189 0.000 1.090 140 H CA 1.831 57.952 56.048 0.122 0.000 1.327 140 H CB -0.307 29.565 29.762 0.185 0.000 1.383 140 H HN 0.374 nan 8.280 nan 0.000 0.508 141 A N -0.360 122.514 122.820 0.090 0.000 1.930 141 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 141 A C 2.251 179.955 177.584 0.200 0.000 1.175 141 A CA 1.829 53.929 52.037 0.105 0.000 0.627 141 A CB -0.916 18.210 19.000 0.210 0.000 0.815 141 A HN 0.695 nan 8.150 nan 0.000 0.443 142 H N 0.011 119.171 119.070 0.150 0.000 2.357 142 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 142 H C 2.147 177.576 175.328 0.168 0.000 1.082 142 H CA 1.951 58.102 56.048 0.171 0.000 1.342 142 H CB -0.283 29.447 29.762 -0.053 0.000 1.389 142 H HN 0.456 nan 8.280 nan 0.000 0.511 143 R N -0.070 120.428 120.500 -0.004 0.000 2.070 143 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 143 R C 0.892 177.237 176.300 0.076 0.000 1.137 143 R CA 0.880 56.990 56.100 0.016 0.000 0.945 143 R CB -0.628 29.704 30.300 0.053 0.000 0.845 143 R HN 0.297 nan 8.270 nan 0.000 0.430 147 F N 1.522 121.494 119.950 0.037 0.000 2.772 147 F HA 0.513 5.040 4.527 0.000 0.000 0.302 147 F C 1.474 177.428 175.800 0.257 0.000 1.136 147 F CA 0.097 58.211 58.000 0.191 0.000 1.322 147 F CB 0.525 39.568 39.000 0.072 0.000 0.967 147 F HN -0.086 nan 8.300 nan 0.000 0.513 148 L N -2.711 118.626 121.223 0.190 0.000 2.437 148 L HA 0.082 4.422 4.340 -0.000 0.000 0.188 148 L C 1.442 178.290 176.870 -0.037 0.000 1.123 148 L CA 0.242 55.107 54.840 0.042 0.000 0.981 148 L CB -0.181 41.854 42.059 -0.040 0.000 1.935 148 L HN -0.023 nan 8.230 nan 0.000 0.494 149 Y N 0.137 120.452 120.300 0.024 0.000 2.114 149 Y HA -0.177 4.373 4.550 -0.001 0.000 0.284 149 Y C 2.405 178.301 175.900 -0.007 0.000 1.119 149 Y CA 1.815 59.918 58.100 0.006 0.000 1.108 149 Y CB -0.155 38.309 38.460 0.006 0.000 0.995 149 Y HN -0.159 nan 8.280 nan 0.000 0.491 150 V N -0.436 119.568 119.914 0.150 0.000 2.255 150 V HA -0.097 4.023 4.120 -0.000 0.000 0.243 150 V C 0.856 176.966 176.094 0.026 0.000 1.038 150 V CA 1.343 63.672 62.300 0.049 0.000 1.008 150 V CB -0.939 30.871 31.823 -0.021 0.000 0.645 150 V HN 0.306 nan 8.190 nan 0.000 0.449 151 A N 0.931 123.751 122.820 -0.000 0.000 2.399 151 A HA 0.614 4.933 4.320 -0.000 0.000 0.327 151 A C 0.222 177.981 177.584 0.291 0.000 1.367 151 A CA -0.156 51.954 52.037 0.121 0.000 0.842 151 A CB 0.459 19.507 19.000 0.080 0.000 1.142 151 A HN 0.450 nan 8.150 nan 0.000 0.495 152 S N 2.508 118.269 115.700 0.102 0.000 2.610 152 S HA 0.524 4.994 4.470 -0.000 0.000 0.273 152 S C -1.982 172.335 174.600 -0.471 0.000 1.274 152 S CA -1.080 57.066 58.200 -0.088 0.000 1.023 152 S CB 1.125 64.249 63.200 -0.126 0.000 0.962 152 S HN 0.307 nan 8.310 nan 0.000 0.523 153 P HA 0.005 nan 4.420 nan 0.000 0.215 153 P C 1.793 178.694 177.300 -0.665 0.000 1.153 153 P CA 1.598 63.766 63.100 -1.554 0.000 0.853 153 P CB -0.441 30.487 31.700 -1.287 0.000 0.788 154 G N 0.017 108.569 108.800 -0.414 0.000 2.469 154 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 154 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 154 G C 1.685 176.490 174.900 -0.158 0.000 1.150 154 G CA 0.664 45.624 45.100 -0.232 0.000 0.763 154 G HN 0.231 nan 8.290 nan 0.000 0.561 155 R N -0.522 119.896 120.500 -0.138 0.000 2.075 155 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 155 R C 2.847 179.132 176.300 -0.025 0.000 1.126 155 R CA 1.572 57.636 56.100 -0.059 0.000 0.963 155 R CB -0.525 29.760 30.300 -0.024 0.000 0.858 155 R HN 0.297 nan 8.270 nan 0.000 0.435 156 T N 1.422 115.964 114.554 -0.021 0.000 2.812 156 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 156 T C 1.726 176.448 174.700 0.036 0.000 1.042 156 T CA 0.875 63.018 62.100 0.072 0.000 1.140 156 T CB 0.012 69.034 68.868 0.257 0.000 0.870 156 T HN 0.129 nan 8.240 nan 0.000 0.445 157 L N 0.454 121.655 121.223 -0.036 0.000 2.554 157 L HA 0.237 4.577 4.340 -0.000 0.000 0.226 157 L C 1.662 178.515 176.870 -0.029 0.000 1.137 157 L CA 0.247 55.071 54.840 -0.026 0.000 0.863 157 L CB -0.632 41.386 42.059 -0.069 0.000 0.985 157 L HN 0.449 nan 8.230 nan 0.000 0.451 158 G N 1.204 109.982 108.800 -0.036 0.000 2.298 158 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 158 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 158 G C 0.373 175.249 174.900 -0.040 0.000 1.075 158 G CA 0.497 45.579 45.100 -0.029 0.000 0.960 158 G HN 0.597 nan 8.290 nan 0.000 0.502 159 E N -1.278 118.885 120.200 -0.061 0.000 2.606 159 E HA 0.417 4.767 4.350 -0.000 0.000 0.224 159 E C 1.126 177.683 176.600 -0.072 0.000 0.930 159 E CA 0.258 56.620 56.400 -0.063 0.000 1.125 159 E CB 1.339 30.995 29.700 -0.074 0.000 1.123 159 E HN 0.925 nan 8.360 nan 0.000 0.522 160 G N 0.000 108.752 108.800 -0.081 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 45.052 45.100 -0.080 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925