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 1vyh_1_R DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.603 174.600 0.005 0.000 1.055 6 S CA 0.000 58.205 58.200 0.008 0.000 1.107 6 S CB 0.000 63.206 63.200 0.010 0.000 0.593 7 N N 5.466 124.171 118.700 0.007 0.000 2.420 7 N HA 0.165 4.905 4.740 -0.000 0.000 0.262 7 N C -1.429 174.083 175.510 0.003 0.000 1.144 7 N CA -1.431 51.621 53.050 0.004 0.000 0.952 7 N CB 1.116 39.607 38.487 0.006 0.000 1.081 7 N HN 0.257 nan 8.380 nan 0.000 0.480 8 P HA -0.183 nan 4.420 nan 0.000 0.216 8 P C 1.024 178.315 177.300 -0.015 0.000 1.150 8 P CA 1.249 64.338 63.100 -0.018 0.000 0.843 8 P CB 0.025 31.705 31.700 -0.033 0.000 0.787 9 A N -0.111 122.702 122.820 -0.012 0.000 2.125 9 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 9 A C 2.081 179.675 177.584 0.016 0.000 1.156 9 A CA 1.568 53.599 52.037 -0.009 0.000 0.671 9 A CB -0.970 18.022 19.000 -0.012 0.000 0.794 9 A HN 0.277 nan 8.150 nan 0.000 0.459 10 A N -1.142 121.694 122.820 0.027 0.000 2.535 10 A HA 0.546 4.866 4.320 -0.000 0.000 0.273 10 A C 0.294 177.916 177.584 0.063 0.000 1.267 10 A CA -0.283 51.782 52.037 0.047 0.000 0.940 10 A CB -0.074 18.949 19.000 0.038 0.000 1.101 10 A HN 0.331 nan 8.150 nan 0.000 0.521 11 I N 3.048 123.656 120.570 0.064 0.000 2.297 11 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 11 I C -2.123 174.083 176.117 0.148 0.000 1.033 11 I CA -2.449 58.903 61.300 0.085 0.000 1.253 11 I CB 1.794 39.823 38.000 0.049 0.000 1.396 11 I HN 0.123 nan 8.210 nan 0.000 0.476 12 P HA -0.012 nan 4.420 nan 0.000 0.269 12 P C -0.961 176.571 177.300 0.386 0.000 1.209 12 P CA 0.391 63.690 63.100 0.331 0.000 0.776 12 P CB 0.544 32.454 31.700 0.351 0.000 0.876 13 H N 0.654 119.841 119.070 0.195 0.000 3.184 13 H HA 0.402 4.958 4.556 -0.000 0.000 0.317 13 H C -1.704 173.357 175.328 -0.446 0.000 1.065 13 H CA -0.638 55.328 56.048 -0.137 0.000 1.462 13 H CB 1.055 30.792 29.762 -0.040 0.000 2.037 13 H HN 0.492 nan 8.280 nan 0.000 0.431 14 A N 3.515 125.421 122.820 -1.522 0.000 2.401 14 A HA 0.601 4.921 4.320 -0.000 0.000 0.259 14 A C 0.449 176.982 177.584 -1.752 0.000 1.103 14 A CA 0.082 51.033 52.037 -1.810 0.000 0.789 14 A CB 0.130 17.808 19.000 -2.203 0.000 1.035 14 A HN 0.805 nan 8.150 nan 0.000 0.491 15 A N 3.385 124.938 122.820 -2.111 0.000 2.438 15 A HA 0.418 4.738 4.320 -0.000 0.000 0.280 15 A C 0.189 177.149 177.584 -1.040 0.000 1.160 15 A CA -0.235 50.768 52.037 -1.723 0.000 0.821 15 A CB -0.521 17.131 19.000 -2.246 0.000 1.101 15 A HN 0.830 nan 8.150 nan 0.000 0.515 16 E N 1.984 121.811 120.200 -0.621 0.000 2.376 16 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 16 E C -0.268 176.178 176.600 -0.256 0.000 1.009 16 E CA 0.012 56.198 56.400 -0.357 0.000 0.902 16 E CB 0.686 30.255 29.700 -0.218 0.000 0.972 16 E HN 0.721 nan 8.360 nan 0.000 0.439 17 D N 2.933 123.231 120.400 -0.169 0.000 2.317 17 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 17 D C 0.082 176.343 176.300 -0.066 0.000 1.174 17 D CA -0.276 53.671 54.000 -0.090 0.000 0.866 17 D CB 0.589 41.371 40.800 -0.029 0.000 1.127 17 D HN 0.444 nan 8.370 nan 0.000 0.467 18 I N 0.871 121.410 120.570 -0.053 0.000 4.018 18 I HA 0.108 4.278 4.170 -0.000 0.000 0.337 18 I C 1.613 177.717 176.117 -0.022 0.000 1.327 18 I CA -0.303 60.974 61.300 -0.038 0.000 1.100 18 I CB -0.075 37.902 38.000 -0.037 0.000 1.025 18 I HN 0.363 nan 8.210 nan 0.000 0.396 19 Q N 1.700 121.491 119.800 -0.016 0.000 2.304 19 Q HA 0.307 4.647 4.340 -0.000 0.000 0.204 19 Q C 1.785 177.782 176.000 -0.005 0.000 0.936 19 Q CA 1.065 56.864 55.803 -0.006 0.000 0.878 19 Q CB 0.536 29.275 28.738 0.002 0.000 0.983 19 Q HN 0.630 nan 8.270 nan 0.000 0.516 20 G N 1.849 110.646 108.800 -0.006 0.000 2.428 20 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.199 20 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.199 20 G C 0.371 175.270 174.900 -0.002 0.000 1.005 20 G CA 0.297 45.394 45.100 -0.005 0.000 0.671 20 G HN 0.423 nan 8.290 nan 0.000 0.485 21 D N 1.127 121.528 120.400 0.002 0.000 2.328 21 D HA 0.295 4.935 4.640 -0.000 0.000 0.221 21 D C 0.699 177.003 176.300 0.007 0.000 1.072 21 D CA 0.328 54.329 54.000 0.002 0.000 0.850 21 D CB -0.182 40.618 40.800 0.000 0.000 0.922 21 D HN 0.206 nan 8.370 nan 0.000 0.516 22 D N 0.469 120.877 120.400 0.015 0.000 2.755 22 D HA -0.245 4.395 4.640 -0.000 0.000 0.227 22 D C 0.868 177.192 176.300 0.039 0.000 1.211 22 D CA 0.374 54.393 54.000 0.031 0.000 0.663 22 D CB -0.529 40.285 40.800 0.022 0.000 0.983 22 D HN 0.335 nan 8.370 nan 0.000 0.407 23 R N -0.672 119.861 120.500 0.054 0.000 2.140 23 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 23 R C 1.914 178.248 176.300 0.057 0.000 1.059 23 R CA 0.965 57.086 56.100 0.035 0.000 1.000 23 R CB -0.111 30.209 30.300 0.034 0.000 0.910 23 R HN 0.517 nan 8.270 nan 0.000 0.455 24 W N 0.813 122.080 121.300 -0.055 0.000 2.354 24 W HA -0.186 4.474 4.660 -0.000 0.000 0.315 24 W C 1.786 178.286 176.519 -0.033 0.000 1.206 24 W CA 1.379 58.693 57.345 -0.051 0.000 1.290 24 W CB 0.006 29.407 29.460 -0.098 0.000 1.152 24 W HN -0.060 nan 8.180 nan 0.000 0.489 25 M N 0.015 119.745 119.600 0.217 0.000 2.229 25 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 25 M C 2.111 178.376 176.300 -0.058 0.000 1.063 25 M CA 1.495 56.862 55.300 0.112 0.000 1.114 25 M CB -1.345 31.373 32.600 0.197 0.000 1.387 25 M HN -0.046 nan 8.290 nan 0.000 0.420 26 S N 0.464 116.115 115.700 -0.081 0.000 2.365 26 S HA -0.236 4.233 4.470 -0.000 0.000 0.225 26 S C 1.858 176.277 174.600 -0.302 0.000 1.039 26 S CA 1.513 59.624 58.200 -0.148 0.000 1.033 26 S CB -0.233 62.899 63.200 -0.113 0.000 0.887 26 S HN 0.500 nan 8.310 nan 0.000 0.447 27 Q N -0.571 118.991 119.800 -0.397 0.000 2.046 27 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 27 Q C 2.102 177.485 176.000 -1.028 0.000 0.975 27 Q CA 1.697 57.072 55.803 -0.714 0.000 0.836 27 Q CB -0.179 28.220 28.738 -0.564 0.000 0.896 27 Q HN 0.716 nan 8.270 nan 0.000 0.428 28 H N 0.542 119.161 119.070 -0.751 0.000 2.319 28 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 28 H C 1.672 176.753 175.328 -0.412 0.000 1.092 28 H CA 2.083 57.809 56.048 -0.537 0.000 1.302 28 H CB -0.066 29.407 29.762 -0.481 0.000 1.373 28 H HN 0.207 nan 8.280 nan 0.000 0.497 29 N N 0.611 119.029 118.700 -0.469 0.000 2.036 29 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 29 N C 2.109 177.362 175.510 -0.430 0.000 1.037 29 N CA 1.451 54.261 53.050 -0.400 0.000 0.855 29 N CB -0.519 37.842 38.487 -0.210 0.000 1.033 29 N HN 0.411 nan 8.380 nan 0.000 0.423 30 R N -0.009 120.197 120.500 -0.490 0.000 2.103 30 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 30 R C 2.149 178.227 176.300 -0.371 0.000 1.142 30 R CA 1.367 57.209 56.100 -0.432 0.000 0.960 30 R CB -0.341 29.651 30.300 -0.514 0.000 0.858 30 R HN 0.292 nan 8.270 nan 0.000 0.439 31 F N -0.558 119.119 119.950 -0.456 0.000 2.146 31 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 31 F C 2.453 177.877 175.800 -0.625 0.000 1.096 31 F CA 0.397 57.943 58.000 -0.758 0.000 1.275 31 F CB -0.283 37.942 39.000 -1.292 0.000 1.008 31 F HN -0.151 nan 8.300 nan 0.000 0.480 32 V N 0.905 120.575 119.914 -0.408 0.000 2.295 32 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 32 V C 2.334 178.339 176.094 -0.148 0.000 1.049 32 V CA 1.855 63.981 62.300 -0.290 0.000 1.024 32 V CB -0.681 30.921 31.823 -0.367 0.000 0.648 32 V HN 0.364 nan 8.190 nan 0.000 0.447 33 L N 0.052 121.182 121.223 -0.155 0.000 2.012 33 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 33 L C 2.207 179.068 176.870 -0.015 0.000 1.073 33 L CA 2.297 57.090 54.840 -0.079 0.000 0.748 33 L CB -0.819 41.187 42.059 -0.089 0.000 0.891 33 L HN 0.278 nan 8.230 nan 0.000 0.431 34 D N -0.590 119.819 120.400 0.014 0.000 2.149 34 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 34 D C 2.239 178.639 176.300 0.167 0.000 0.990 34 D CA 1.652 55.729 54.000 0.128 0.000 0.839 34 D CB -0.332 40.626 40.800 0.263 0.000 0.948 34 D HN 0.510 nan 8.370 nan 0.000 0.460 35 C N 0.691 120.078 119.300 0.145 0.000 2.432 35 C HA -0.039 4.421 4.460 -0.000 0.000 0.282 35 C C 2.448 177.488 174.990 0.083 0.000 1.388 35 C CA 0.200 59.315 59.018 0.161 0.000 1.777 35 C CB -0.579 27.242 27.740 0.135 0.000 1.882 35 C HN 0.318 nan 8.230 nan 0.000 0.520 36 K N 0.845 121.273 120.400 0.046 0.000 2.167 36 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 36 K C 0.820 177.438 176.600 0.030 0.000 1.052 36 K CA 2.162 58.464 56.287 0.025 0.000 0.956 36 K CB 0.025 32.528 32.500 0.004 0.000 0.735 36 K HN 0.631 nan 8.250 nan 0.000 0.451 37 D N -1.195 119.230 120.400 0.041 0.000 2.453 37 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 37 D C -0.127 176.200 176.300 0.044 0.000 1.152 37 D CA -0.331 53.690 54.000 0.035 0.000 0.818 37 D CB 0.163 40.978 40.800 0.026 0.000 1.259 37 D HN -0.106 nan 8.370 nan 0.000 0.531 38 K N 1.197 121.638 120.400 0.067 0.000 2.179 38 K HA 0.455 4.775 4.320 -0.000 0.000 0.238 38 K C 0.430 177.063 176.600 0.054 0.000 1.033 38 K CA -0.309 56.021 56.287 0.072 0.000 0.926 38 K CB 0.561 33.129 32.500 0.113 0.000 1.151 38 K HN 0.352 nan 8.250 nan 0.000 0.492 39 E N 0.393 120.616 120.200 0.038 0.000 2.874 39 E HA 0.237 4.587 4.350 -0.000 0.000 0.320 39 E C -2.556 174.044 176.600 0.001 0.000 1.141 39 E CA -1.444 54.963 56.400 0.013 0.000 0.774 39 E CB 0.841 30.534 29.700 -0.011 0.000 1.542 39 E HN 0.254 nan 8.360 nan 0.000 0.380 40 P HA 0.322 nan 4.420 nan 0.000 0.278 40 P C -0.288 177.021 177.300 0.016 0.000 1.258 40 P CA -0.289 62.835 63.100 0.040 0.000 0.811 40 P CB 1.577 33.292 31.700 0.026 0.000 1.063 41 D N -0.726 119.703 120.400 0.048 0.000 2.277 41 D HA 0.066 4.705 4.640 -0.000 0.000 0.209 41 D C 0.377 176.663 176.300 -0.024 0.000 0.970 41 D CA 1.028 55.038 54.000 0.017 0.000 0.874 41 D CB 0.367 41.201 40.800 0.056 0.000 0.982 41 D HN 0.137 nan 8.370 nan 0.000 0.504 42 V N 1.232 121.136 119.914 -0.016 0.000 2.735 42 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 42 V C -0.519 175.520 176.094 -0.092 0.000 1.061 42 V CA -0.903 61.342 62.300 -0.093 0.000 0.913 42 V CB 3.190 34.959 31.823 -0.091 0.000 1.005 42 V HN -0.051 nan 8.190 nan 0.000 0.428 43 L N 4.182 125.267 121.223 -0.229 0.000 2.441 43 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 43 L C -1.843 174.852 176.870 -0.292 0.000 0.973 43 L CA -0.200 54.499 54.840 -0.236 0.000 0.842 43 L CB 1.720 43.611 42.059 -0.279 0.000 1.239 43 L HN 0.655 nan 8.230 nan 0.000 0.406 44 F N 4.790 124.644 119.950 -0.160 0.000 2.391 44 F HA 0.471 4.998 4.527 -0.000 0.000 0.359 44 F C 0.505 176.258 175.800 -0.080 0.000 1.122 44 F CA -0.508 57.456 58.000 -0.060 0.000 1.120 44 F CB 1.662 40.702 39.000 0.066 0.000 1.142 44 F HN 0.202 nan 8.300 nan 0.000 0.483 45 V N 0.977 120.960 119.914 0.114 0.000 2.715 45 V HA 1.083 5.203 4.120 -0.000 0.000 0.310 45 V C 0.045 176.254 176.094 0.192 0.000 1.054 45 V CA -0.458 61.921 62.300 0.131 0.000 0.928 45 V CB 1.026 32.915 31.823 0.110 0.000 1.007 45 V HN 1.033 nan 8.190 nan 0.000 0.437 46 G N 2.743 111.652 108.800 0.182 0.000 2.334 46 G HA2 0.285 4.245 3.960 -0.000 0.000 0.249 46 G HA3 0.285 4.245 3.960 -0.000 0.000 0.249 46 G C -1.304 173.688 174.900 0.154 0.000 1.327 46 G CA 0.068 45.279 45.100 0.186 0.000 0.979 46 G HN 1.123 nan 8.290 nan 0.000 0.471 47 D N -0.780 119.678 120.400 0.097 0.000 2.530 47 D HA 0.489 5.129 4.640 -0.000 0.000 0.282 47 D C 2.108 178.442 176.300 0.057 0.000 1.204 47 D CA 0.822 54.867 54.000 0.074 0.000 1.093 47 D CB -0.065 40.740 40.800 0.010 0.000 1.154 47 D HN 0.735 nan 8.370 nan 0.000 0.593 48 S N -0.449 115.288 115.700 0.063 0.000 2.389 48 S HA -0.271 4.199 4.470 -0.000 0.000 0.231 48 S C 2.007 176.667 174.600 0.101 0.000 1.052 48 S CA 1.598 59.868 58.200 0.116 0.000 1.053 48 S CB -0.631 62.710 63.200 0.234 0.000 0.886 48 S HN 0.454 nan 8.310 nan 0.000 0.456 49 M N 1.298 120.855 119.600 -0.072 0.000 2.106 49 M HA -0.046 4.434 4.480 -0.000 0.000 0.259 49 M C 2.324 178.734 176.300 0.183 0.000 1.068 49 M CA 1.158 56.370 55.300 -0.147 0.000 1.100 49 M CB -1.839 30.104 32.600 -1.094 0.000 1.351 49 M HN 0.279 nan 8.290 nan 0.000 0.404 50 V N 0.128 120.144 119.914 0.169 0.000 2.323 50 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 50 V C 2.539 178.668 176.094 0.058 0.000 1.041 50 V CA 1.944 64.402 62.300 0.264 0.000 1.025 50 V CB -0.978 31.019 31.823 0.289 0.000 0.656 50 V HN 0.488 nan 8.190 nan 0.000 0.451 51 Q N -0.292 119.530 119.800 0.037 0.000 2.050 51 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 51 Q C 2.220 178.144 176.000 -0.127 0.000 0.980 51 Q CA 1.830 57.608 55.803 -0.042 0.000 0.840 51 Q CB -0.237 28.520 28.738 0.031 0.000 0.898 51 Q HN 0.415 nan 8.270 nan 0.000 0.424 52 L N 0.364 121.566 121.223 -0.035 0.000 2.201 52 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 52 L C 2.294 178.982 176.870 -0.304 0.000 1.105 52 L CA 1.553 56.340 54.840 -0.087 0.000 0.775 52 L CB -0.890 41.283 42.059 0.191 0.000 0.913 52 L HN 0.584 nan 8.230 nan 0.000 0.440 53 M N -0.874 118.510 119.600 -0.360 0.000 2.149 53 M HA -0.303 4.176 4.480 -0.000 0.000 0.261 53 M C 2.136 178.237 176.300 -0.332 0.000 1.064 53 M CA 1.705 56.671 55.300 -0.557 0.000 1.102 53 M CB -0.066 32.403 32.600 -0.219 0.000 1.369 53 M HN 0.286 nan 8.290 nan 0.000 0.408 54 Q N -0.459 118.985 119.800 -0.592 0.000 2.226 54 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 54 Q C 1.672 177.396 176.000 -0.460 0.000 0.975 54 Q CA 1.023 56.268 55.803 -0.931 0.000 0.866 54 Q CB 0.181 28.220 28.738 -1.164 0.000 0.915 54 Q HN 0.512 nan 8.270 nan 0.000 0.440 55 Q N -1.022 118.533 119.800 -0.409 0.000 2.435 55 Q HA 0.002 4.342 4.340 -0.000 0.000 0.207 55 Q C -0.387 175.425 176.000 -0.312 0.000 0.956 55 Q CA 0.621 56.196 55.803 -0.379 0.000 0.917 55 Q CB 0.255 28.703 28.738 -0.482 0.000 0.997 55 Q HN 0.404 nan 8.270 nan 0.000 0.497 56 Y N 0.120 120.384 120.300 -0.059 0.000 2.387 56 Y HA 0.101 4.651 4.550 -0.000 0.000 0.330 56 Y C 1.606 177.536 175.900 0.051 0.000 1.133 56 Y CA -0.945 57.158 58.100 0.005 0.000 1.152 56 Y CB 1.118 39.591 38.460 0.022 0.000 1.215 56 Y HN -0.093 nan 8.280 nan 0.000 0.466 57 E N 1.543 121.887 120.200 0.239 0.000 2.187 57 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 57 E C 1.898 178.559 176.600 0.101 0.000 1.004 57 E CA 1.564 58.044 56.400 0.133 0.000 0.813 57 E CB -0.189 29.565 29.700 0.090 0.000 0.736 57 E HN 0.796 nan 8.360 nan 0.000 0.468 58 I N -0.503 120.137 120.570 0.116 0.000 2.756 58 I HA -0.149 4.020 4.170 -0.000 0.000 0.262 58 I C 2.169 178.270 176.117 -0.028 0.000 1.225 58 I CA 0.833 62.147 61.300 0.023 0.000 1.472 58 I CB -0.104 37.929 38.000 0.056 0.000 1.094 58 I HN 0.139 nan 8.210 nan 0.000 0.454 59 W N 3.062 124.328 121.300 -0.056 0.000 2.407 59 W HA -0.215 4.445 4.660 -0.000 0.000 0.305 59 W C 2.372 178.842 176.519 -0.082 0.000 1.196 59 W CA 1.813 59.137 57.345 -0.035 0.000 1.311 59 W CB -0.299 29.169 29.460 0.013 0.000 1.135 59 W HN 0.272 nan 8.180 nan 0.000 0.514 60 R N 0.841 121.424 120.500 0.137 0.000 2.280 60 R HA -0.065 4.274 4.340 -0.000 0.000 0.207 60 R C 1.718 177.952 176.300 -0.110 0.000 1.043 60 R CA 1.854 57.971 56.100 0.027 0.000 1.006 60 R CB -0.869 29.493 30.300 0.104 0.000 0.885 60 R HN 0.203 nan 8.270 nan 0.000 0.467 61 E N -0.756 119.345 120.200 -0.166 0.000 2.276 61 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 61 E C 0.760 177.157 176.600 -0.337 0.000 0.983 61 E CA 0.342 56.618 56.400 -0.206 0.000 0.861 61 E CB 0.302 29.899 29.700 -0.171 0.000 0.817 61 E HN 0.292 nan 8.360 nan 0.000 0.485 62 L N -1.510 119.383 121.223 -0.550 0.000 2.588 62 L HA 0.153 4.493 4.340 -0.000 0.000 0.194 62 L C 1.111 177.611 176.870 -0.615 0.000 1.070 62 L CA 0.896 55.269 54.840 -0.777 0.000 0.852 62 L CB -0.001 41.236 42.059 -1.369 0.000 1.199 62 L HN 0.092 nan 8.230 nan 0.000 0.486 63 F N -2.034 117.678 119.950 -0.396 0.000 2.622 63 F HA 0.254 4.781 4.527 -0.000 0.000 0.288 63 F C 2.437 177.877 175.800 -0.601 0.000 1.120 63 F CA 0.207 57.878 58.000 -0.549 0.000 1.423 63 F CB -1.189 37.216 39.000 -0.992 0.000 1.127 63 F HN -0.181 nan 8.300 nan 0.000 0.588 64 S N 1.381 116.765 115.700 -0.526 0.000 2.380 64 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 64 S C -0.508 173.957 174.600 -0.223 0.000 1.050 64 S CA 2.091 60.129 58.200 -0.271 0.000 1.100 64 S CB -1.250 61.865 63.200 -0.142 0.000 0.984 64 S HN 0.201 nan 8.310 nan 0.000 0.434 65 P HA 0.094 nan 4.420 nan 0.000 0.242 65 P C 0.588 177.690 177.300 -0.331 0.000 1.197 65 P CA 0.449 63.384 63.100 -0.275 0.000 0.765 65 P CB 0.051 31.652 31.700 -0.165 0.000 0.936 66 L N -2.136 118.966 121.223 -0.203 0.000 2.591 66 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 66 L C -0.070 176.792 176.870 -0.014 0.000 1.133 66 L CA 0.306 55.097 54.840 -0.081 0.000 0.880 66 L CB -1.945 40.132 42.059 0.030 0.000 1.033 66 L HN 0.148 nan 8.230 nan 0.000 0.450 67 H N -1.472 117.612 119.070 0.023 0.000 2.935 67 H HA -0.025 4.531 4.556 -0.000 0.000 0.341 67 H C 0.212 175.574 175.328 0.057 0.000 1.161 67 H CA 0.327 56.400 56.048 0.041 0.000 1.135 67 H CB -1.219 28.560 29.762 0.029 0.000 1.605 67 H HN 0.371 nan 8.280 nan 0.000 0.409 68 A N 2.200 125.113 122.820 0.156 0.000 2.350 68 A HA 0.778 5.098 4.320 -0.000 0.000 0.324 68 A C -0.276 177.494 177.584 0.310 0.000 1.118 68 A CA -0.729 51.431 52.037 0.205 0.000 0.783 68 A CB 1.446 20.565 19.000 0.198 0.000 1.236 68 A HN 0.300 nan 8.150 nan 0.000 0.457 69 L N 1.719 123.083 121.223 0.235 0.000 2.330 69 L HA 0.487 4.826 4.340 -0.000 0.000 0.271 69 L C -0.379 176.574 176.870 0.137 0.000 1.013 69 L CA -0.777 54.155 54.840 0.152 0.000 0.816 69 L CB 1.950 43.957 42.059 -0.087 0.000 1.287 69 L HN 0.788 nan 8.230 nan 0.000 0.435 70 N N 2.442 121.193 118.700 0.085 0.000 2.569 70 N HA 0.294 5.034 4.740 -0.000 0.000 0.254 70 N C -0.903 174.572 175.510 -0.059 0.000 1.004 70 N CA -0.286 52.758 53.050 -0.010 0.000 0.904 70 N CB 0.819 39.120 38.487 -0.310 0.000 1.165 70 N HN 0.480 nan 8.380 nan 0.000 0.513 71 F N 1.172 120.870 119.950 -0.421 0.000 2.986 71 F HA 0.287 4.814 4.527 -0.000 0.000 0.297 71 F C 1.563 177.011 175.800 -0.587 0.000 1.210 71 F CA -0.922 56.437 58.000 -1.068 0.000 1.346 71 F CB 0.851 39.393 39.000 -0.763 0.000 1.007 71 F HN 0.351 nan 8.300 nan 0.000 0.512 72 G N 1.481 110.215 108.800 -0.110 0.000 2.395 72 G HA2 0.603 4.562 3.960 -0.000 0.000 0.283 72 G HA3 0.603 4.562 3.960 -0.000 0.000 0.283 72 G C -0.765 174.230 174.900 0.157 0.000 1.178 72 G CA -0.272 44.863 45.100 0.059 0.000 0.837 72 G HN 0.268 nan 8.290 nan 0.000 0.518 73 I N 1.125 121.808 120.570 0.188 0.000 2.545 73 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 73 I C 0.884 177.122 176.117 0.202 0.000 1.040 73 I CA -1.004 60.419 61.300 0.206 0.000 1.068 73 I CB 2.274 40.397 38.000 0.204 0.000 1.251 73 I HN 0.597 nan 8.210 nan 0.000 0.424 74 G N 2.706 111.611 108.800 0.175 0.000 2.432 74 G HA2 0.387 4.346 3.960 -0.000 0.000 0.239 74 G HA3 0.387 4.346 3.960 -0.000 0.000 0.239 74 G C 0.986 176.010 174.900 0.205 0.000 1.291 74 G CA 0.518 45.721 45.100 0.172 0.000 0.863 74 G HN 1.179 nan 8.290 nan 0.000 0.560 75 G N 1.784 110.688 108.800 0.173 0.000 2.189 75 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 75 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 75 G C 0.383 175.405 174.900 0.204 0.000 0.975 75 G CA 0.553 45.752 45.100 0.164 0.000 0.644 75 G HN 0.869 nan 8.290 nan 0.000 0.537 76 D N 1.290 121.854 120.400 0.274 0.000 2.472 76 D HA 0.483 5.123 4.640 -0.000 0.000 0.237 76 D C 1.343 177.702 176.300 0.098 0.000 1.141 76 D CA 1.280 55.498 54.000 0.363 0.000 0.875 76 D CB 0.803 41.841 40.800 0.397 0.000 1.192 76 D HN 0.517 nan 8.370 nan 0.000 0.450 77 T N -2.008 112.470 114.554 -0.126 0.000 2.919 77 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 77 T C 1.575 176.227 174.700 -0.080 0.000 1.020 77 T CA -0.106 61.866 62.100 -0.213 0.000 0.994 77 T CB 1.025 69.637 68.868 -0.425 0.000 1.180 77 T HN 0.369 nan 8.240 nan 0.000 0.566 78 T N -0.199 114.326 114.554 -0.049 0.000 2.665 78 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 78 T C 1.968 176.712 174.700 0.074 0.000 1.035 78 T CA 0.831 62.949 62.100 0.030 0.000 1.151 78 T CB -0.556 68.325 68.868 0.021 0.000 0.862 78 T HN 0.568 nan 8.240 nan 0.000 0.438 79 R N 1.056 121.572 120.500 0.026 0.000 2.113 79 R HA -0.164 4.175 4.340 -0.000 0.000 0.244 79 R C 2.393 178.868 176.300 0.292 0.000 1.142 79 R CA 2.258 58.437 56.100 0.132 0.000 0.953 79 R CB -0.934 29.432 30.300 0.110 0.000 0.860 79 R HN 0.735 nan 8.270 nan 0.000 0.438 80 H N -0.471 118.709 119.070 0.183 0.000 2.307 80 H HA -0.029 4.526 4.556 -0.000 0.000 0.303 80 H C 2.339 177.897 175.328 0.383 0.000 1.073 80 H CA 0.894 57.085 56.048 0.237 0.000 1.338 80 H CB -0.001 29.887 29.762 0.210 0.000 1.389 80 H HN -0.079 nan 8.280 nan 0.000 0.503 81 V N 1.392 121.556 119.914 0.416 0.000 2.332 81 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 81 V C 2.517 178.781 176.094 0.283 0.000 1.055 81 V CA 1.553 64.047 62.300 0.325 0.000 1.038 81 V CB -0.594 31.366 31.823 0.228 0.000 0.651 81 V HN 0.318 nan 8.190 nan 0.000 0.450 82 L N -1.740 119.636 121.223 0.254 0.000 1.956 82 L HA -0.277 4.062 4.340 -0.000 0.000 0.216 82 L C 2.300 179.316 176.870 0.243 0.000 1.073 82 L CA 2.665 57.633 54.840 0.213 0.000 0.762 82 L CB -0.547 41.626 42.059 0.190 0.000 0.889 82 L HN 0.517 nan 8.230 nan 0.000 0.433 83 W N 0.729 122.116 121.300 0.146 0.000 2.304 83 W HA -0.277 4.383 4.660 -0.000 0.000 0.315 83 W C 2.869 179.452 176.519 0.106 0.000 1.233 83 W CA 1.889 59.306 57.345 0.119 0.000 1.261 83 W CB -0.180 29.345 29.460 0.107 0.000 1.150 83 W HN -0.005 nan 8.180 nan 0.000 0.494 84 R N -0.389 120.343 120.500 0.387 0.000 2.096 84 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 84 R C 2.252 178.612 176.300 0.100 0.000 1.139 84 R CA 2.061 58.274 56.100 0.187 0.000 0.952 84 R CB -1.121 29.362 30.300 0.304 0.000 0.854 84 R HN 0.334 nan 8.270 nan 0.000 0.436 85 L N 0.528 121.826 121.223 0.125 0.000 2.056 85 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 85 L C 2.665 179.539 176.870 0.007 0.000 1.078 85 L CA 1.288 56.184 54.840 0.094 0.000 0.749 85 L CB -0.393 41.730 42.059 0.106 0.000 0.901 85 L HN 0.188 nan 8.230 nan 0.000 0.433 86 K N 0.216 120.581 120.400 -0.059 0.000 2.147 86 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 86 K C 0.914 177.377 176.600 -0.229 0.000 1.049 86 K CA 1.019 57.225 56.287 -0.134 0.000 0.936 86 K CB 0.077 32.484 32.500 -0.155 0.000 0.722 86 K HN 0.353 nan 8.250 nan 0.000 0.446 87 N N -0.067 118.407 118.700 -0.376 0.000 2.455 87 N HA 0.048 4.788 4.740 -0.000 0.000 0.258 87 N C -0.047 175.409 175.510 -0.089 0.000 1.158 87 N CA 0.674 53.487 53.050 -0.393 0.000 0.893 87 N CB 1.243 39.160 38.487 -0.951 0.000 1.173 87 N HN 0.403 nan 8.380 nan 0.000 0.503 88 G N 0.916 109.697 108.800 -0.031 0.000 2.138 88 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.193 88 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.193 88 G C 0.449 175.371 174.900 0.036 0.000 0.998 88 G CA -0.412 44.691 45.100 0.006 0.000 0.668 88 G HN 0.384 nan 8.290 nan 0.000 0.516 89 E N -0.645 119.610 120.200 0.091 0.000 2.476 89 E HA 0.383 4.733 4.350 -0.000 0.000 0.191 89 E C 1.631 178.371 176.600 0.233 0.000 1.064 89 E CA 0.021 56.508 56.400 0.146 0.000 0.866 89 E CB 0.079 29.888 29.700 0.181 0.000 0.952 89 E HN 0.534 nan 8.360 nan 0.000 0.492 90 L N 0.867 122.167 121.223 0.128 0.000 3.267 90 L HA 0.214 4.554 4.340 -0.000 0.000 0.289 90 L C -0.327 176.582 176.870 0.064 0.000 1.260 90 L CA -0.068 54.830 54.840 0.098 0.000 1.034 90 L CB 0.607 42.705 42.059 0.066 0.000 1.413 90 L HN -0.046 nan 8.230 nan 0.000 0.594 91 E N 0.386 120.625 120.200 0.065 0.000 2.191 91 E HA 0.346 4.696 4.350 -0.000 0.000 0.274 91 E C -0.033 176.594 176.600 0.045 0.000 0.948 91 E CA -0.396 56.028 56.400 0.040 0.000 0.802 91 E CB 1.511 31.224 29.700 0.023 0.000 1.137 91 E HN 0.088 nan 8.360 nan 0.000 0.397 92 N N -0.455 118.263 118.700 0.030 0.000 2.292 92 N HA -0.239 4.501 4.740 -0.000 0.000 0.219 92 N C 0.842 176.368 175.510 0.028 0.000 1.011 92 N CA 1.879 54.945 53.050 0.026 0.000 2.776 92 N CB -1.789 36.714 38.487 0.028 0.000 0.819 92 N HN 0.704 nan 8.380 nan 0.000 0.457 93 I N 0.057 120.652 120.570 0.043 0.000 2.836 93 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 93 I C 0.300 176.425 176.117 0.013 0.000 1.174 93 I CA 0.366 61.685 61.300 0.033 0.000 1.405 93 I CB 0.560 38.589 38.000 0.048 0.000 1.385 93 I HN -0.027 nan 8.210 nan 0.000 0.594 94 K N 4.997 125.397 120.400 -0.001 0.000 3.029 94 K HA 0.383 4.703 4.320 -0.000 0.000 0.169 94 K C -2.659 173.927 176.600 -0.024 0.000 1.090 94 K CA -1.316 54.964 56.287 -0.011 0.000 0.883 94 K CB 0.879 33.373 32.500 -0.010 0.000 1.080 94 K HN 0.501 nan 8.250 nan 0.000 0.613 95 P HA 0.094 nan 4.420 nan 0.000 0.269 95 P C 0.142 177.409 177.300 -0.055 0.000 1.215 95 P CA -0.140 62.929 63.100 -0.051 0.000 0.780 95 P CB 1.194 32.844 31.700 -0.082 0.000 0.898 96 K N 0.373 120.740 120.400 -0.056 0.000 2.137 96 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 96 K C 0.419 176.972 176.600 -0.079 0.000 1.052 96 K CA 0.823 57.077 56.287 -0.056 0.000 0.961 96 K CB 0.165 32.638 32.500 -0.046 0.000 0.741 96 K HN 0.225 nan 8.250 nan 0.000 0.452 97 V N 1.474 121.322 119.914 -0.108 0.000 2.709 97 V HA 0.382 4.502 4.120 -0.000 0.000 0.308 97 V C -0.922 175.049 176.094 -0.204 0.000 1.062 97 V CA -0.829 61.381 62.300 -0.151 0.000 0.901 97 V CB 2.078 33.798 31.823 -0.172 0.000 1.003 97 V HN 0.056 nan 8.190 nan 0.000 0.425 98 I N 4.138 124.586 120.570 -0.203 0.000 2.465 98 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 98 I C -0.764 175.188 176.117 -0.276 0.000 1.014 98 I CA -0.928 60.231 61.300 -0.235 0.000 1.093 98 I CB 2.253 40.168 38.000 -0.143 0.000 1.267 98 I HN 0.241 nan 8.210 nan 0.000 0.431 99 V N 7.156 126.832 119.914 -0.397 0.000 2.347 99 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 99 V C -0.040 175.979 176.094 -0.124 0.000 1.021 99 V CA -0.586 61.498 62.300 -0.360 0.000 0.847 99 V CB 1.811 33.200 31.823 -0.722 0.000 0.990 99 V HN 0.376 nan 8.190 nan 0.000 0.444 100 V N 4.933 124.827 119.914 -0.033 0.000 2.435 100 V HA 0.491 4.610 4.120 -0.000 0.000 0.290 100 V C -0.877 175.354 176.094 0.229 0.000 1.030 100 V CA -0.462 61.892 62.300 0.091 0.000 0.881 100 V CB 1.839 33.702 31.823 0.066 0.000 0.983 100 V HN 0.903 nan 8.190 nan 0.000 0.445 101 W N 5.906 127.245 121.300 0.064 0.000 2.534 101 W HA 0.710 5.370 4.660 -0.000 0.000 0.292 101 W C -1.434 175.131 176.519 0.077 0.000 1.027 101 W CA -0.851 56.541 57.345 0.079 0.000 1.304 101 W CB 1.405 30.938 29.460 0.120 0.000 1.187 101 W HN 0.366 nan 8.180 nan 0.000 0.356 102 V N 2.647 122.698 119.914 0.228 0.000 3.049 102 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 102 V C 0.333 176.448 176.094 0.035 0.000 1.148 102 V CA -0.296 62.046 62.300 0.070 0.000 0.990 102 V CB 1.436 33.314 31.823 0.091 0.000 1.039 102 V HN 0.567 nan 8.190 nan 0.000 0.430 103 G N 1.046 109.822 108.800 -0.041 0.000 3.211 103 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.202 103 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.202 103 G C 0.987 175.812 174.900 -0.124 0.000 1.035 103 G CA 0.808 45.876 45.100 -0.055 0.000 0.846 103 G HN 0.965 nan 8.290 nan 0.000 0.464 104 T N 0.880 115.342 114.554 -0.153 0.000 2.977 104 T HA -0.012 4.338 4.350 -0.000 0.000 0.271 104 T C 1.712 176.232 174.700 -0.299 0.000 1.105 104 T CA 1.848 63.833 62.100 -0.192 0.000 1.116 104 T CB -0.372 68.373 68.868 -0.204 0.000 0.878 104 T HN 0.285 nan 8.240 nan 0.000 0.509 105 N N 1.668 120.188 118.700 -0.300 0.000 2.336 105 N HA 0.117 4.857 4.740 -0.000 0.000 0.189 105 N C 0.237 175.424 175.510 -0.540 0.000 1.113 105 N CA 0.073 52.881 53.050 -0.405 0.000 0.858 105 N CB -0.027 38.369 38.487 -0.151 0.000 0.970 105 N HN 0.567 nan 8.380 nan 0.000 0.471 106 N N 1.364 119.814 118.700 -0.416 0.000 2.843 106 N HA 0.010 4.750 4.740 -0.000 0.000 0.284 106 N C -0.546 174.818 175.510 -0.243 0.000 1.274 106 N CA -0.075 52.813 53.050 -0.270 0.000 1.045 106 N CB 0.022 38.415 38.487 -0.156 0.000 1.370 106 N HN 0.346 nan 8.380 nan 0.000 0.525 107 H N 0.600 119.645 119.070 -0.041 0.000 2.913 107 H HA 0.018 4.574 4.556 -0.000 0.000 0.365 107 H C 0.809 176.115 175.328 -0.037 0.000 1.155 107 H CA 0.116 56.143 56.048 -0.035 0.000 1.417 107 H CB 0.583 30.326 29.762 -0.031 0.000 1.386 107 H HN 0.265 nan 8.280 nan 0.000 0.614 108 E N -0.984 119.266 120.200 0.083 0.000 4.223 108 E HA -0.213 4.137 4.350 -0.000 0.000 0.379 108 E C -0.736 175.862 176.600 -0.003 0.000 0.610 108 E CA 0.458 56.873 56.400 0.024 0.000 1.397 108 E CB -0.721 28.985 29.700 0.010 0.000 1.803 108 E HN 0.697 nan 8.360 nan 0.000 0.385 109 N N 0.998 119.693 118.700 -0.009 0.000 2.258 109 N HA 0.206 4.946 4.740 -0.000 0.000 0.299 109 N C -0.355 175.149 175.510 -0.010 0.000 1.047 109 N CA 0.041 53.080 53.050 -0.018 0.000 0.814 109 N CB 1.712 40.180 38.487 -0.033 0.000 1.413 109 N HN 0.054 nan 8.380 nan 0.000 0.478 110 T N -1.579 112.971 114.554 -0.007 0.000 2.900 110 T HA 0.267 4.617 4.350 -0.000 0.000 0.307 110 T C 1.579 176.276 174.700 -0.004 0.000 1.065 110 T CA -0.374 61.725 62.100 -0.003 0.000 1.105 110 T CB 0.889 69.756 68.868 -0.001 0.000 0.979 110 T HN 0.518 nan 8.240 nan 0.000 0.544 111 A N 1.556 124.376 122.820 -0.000 0.000 1.903 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 111 A C 2.215 179.801 177.584 0.003 0.000 1.191 111 A CA 2.103 54.141 52.037 0.002 0.000 0.638 111 A CB -1.087 17.917 19.000 0.007 0.000 0.823 111 A HN 0.927 nan 8.150 nan 0.000 0.451 112 E N -0.021 120.181 120.200 0.004 0.000 2.033 112 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 112 E C 1.940 178.542 176.600 0.004 0.000 1.011 112 E CA 1.821 58.224 56.400 0.005 0.000 0.815 112 E CB -0.393 29.309 29.700 0.004 0.000 0.755 112 E HN 0.775 nan 8.360 nan 0.000 0.451 113 E N -0.109 120.091 120.200 0.001 0.000 2.070 113 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 113 E C 2.142 178.741 176.600 -0.001 0.000 1.004 113 E CA 1.453 57.853 56.400 -0.001 0.000 0.805 113 E CB -0.153 29.543 29.700 -0.007 0.000 0.744 113 E HN 0.050 nan 8.360 nan 0.000 0.451 114 V N 1.293 121.204 119.914 -0.005 0.000 2.287 114 V HA -0.328 3.791 4.120 -0.000 0.000 0.248 114 V C 2.325 178.424 176.094 0.009 0.000 1.053 114 V CA 1.953 64.250 62.300 -0.005 0.000 1.027 114 V CB -0.813 31.002 31.823 -0.014 0.000 0.646 114 V HN 0.369 nan 8.190 nan 0.000 0.447 115 A N 0.432 123.260 122.820 0.013 0.000 1.908 115 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 115 A C 2.453 180.049 177.584 0.020 0.000 1.181 115 A CA 2.075 54.123 52.037 0.020 0.000 0.627 115 A CB -1.353 17.657 19.000 0.018 0.000 0.818 115 A HN 0.549 nan 8.150 nan 0.000 0.445 116 G N -0.558 108.251 108.800 0.016 0.000 2.476 116 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 116 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 116 G C 1.566 176.480 174.900 0.023 0.000 1.164 116 G CA 1.443 46.554 45.100 0.017 0.000 0.768 116 G HN 0.760 nan 8.290 nan 0.000 0.560 117 G N 1.184 109.997 108.800 0.022 0.000 2.545 117 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.217 117 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.217 117 G C 1.779 176.704 174.900 0.041 0.000 1.218 117 G CA 1.057 46.175 45.100 0.030 0.000 0.787 117 G HN 0.419 nan 8.290 nan 0.000 0.571 118 I N 0.791 121.386 120.570 0.041 0.000 2.118 118 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 118 I C 2.783 178.926 176.117 0.043 0.000 1.070 118 I CA 1.782 63.113 61.300 0.051 0.000 1.327 118 I CB -0.356 37.677 38.000 0.056 0.000 1.034 118 I HN 0.284 nan 8.210 nan 0.000 0.405 119 E N 0.499 120.719 120.200 0.034 0.000 2.065 119 E HA -0.332 4.018 4.350 -0.000 0.000 0.201 119 E C 2.311 178.928 176.600 0.029 0.000 1.016 119 E CA 1.668 58.084 56.400 0.027 0.000 0.818 119 E CB -0.331 29.383 29.700 0.022 0.000 0.749 119 E HN 0.591 nan 8.360 nan 0.000 0.453 120 A N 0.722 123.563 122.820 0.034 0.000 1.908 120 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 120 A C 2.186 179.796 177.584 0.044 0.000 1.181 120 A CA 1.321 53.381 52.037 0.038 0.000 0.627 120 A CB -0.609 18.417 19.000 0.044 0.000 0.818 120 A HN 0.177 nan 8.150 nan 0.000 0.445 121 I N -0.731 119.871 120.570 0.053 0.000 2.163 121 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 121 I C 2.437 178.580 176.117 0.044 0.000 1.085 121 I CA 1.282 62.618 61.300 0.060 0.000 1.347 121 I CB -0.247 37.798 38.000 0.074 0.000 1.044 121 I HN 0.175 nan 8.210 nan 0.000 0.408 122 V N 0.066 120.001 119.914 0.035 0.000 2.252 122 V HA -0.404 3.716 4.120 -0.000 0.000 0.249 122 V C 2.456 178.560 176.094 0.017 0.000 1.056 122 V CA 2.247 64.560 62.300 0.021 0.000 1.022 122 V CB -0.648 31.185 31.823 0.016 0.000 0.641 122 V HN 0.461 nan 8.190 nan 0.000 0.445 123 Q N -0.969 118.843 119.800 0.019 0.000 2.062 123 Q HA -0.283 4.056 4.340 -0.000 0.000 0.209 123 Q C 2.149 178.159 176.000 0.017 0.000 0.996 123 Q CA 2.486 58.299 55.803 0.017 0.000 0.859 123 Q CB -0.421 28.329 28.738 0.020 0.000 0.920 123 Q HN 0.554 nan 8.270 nan 0.000 0.415 124 L N -0.099 121.139 121.223 0.025 0.000 2.012 124 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 124 L C 1.981 178.863 176.870 0.020 0.000 1.073 124 L CA 1.646 56.501 54.840 0.025 0.000 0.748 124 L CB -0.363 41.718 42.059 0.036 0.000 0.891 124 L HN 0.328 nan 8.230 nan 0.000 0.431 125 I N 0.278 120.861 120.570 0.021 0.000 2.099 125 I HA -0.375 3.795 4.170 -0.000 0.000 0.239 125 I C 2.094 178.213 176.117 0.003 0.000 1.066 125 I CA 2.083 63.391 61.300 0.013 0.000 1.324 125 I CB -0.680 37.324 38.000 0.007 0.000 1.037 125 I HN 0.542 nan 8.210 nan 0.000 0.401 126 N N -0.598 118.102 118.700 0.000 0.000 2.571 126 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 126 N C 1.379 176.888 175.510 -0.001 0.000 1.154 126 N CA 0.975 54.023 53.050 -0.004 0.000 0.907 126 N CB -0.004 38.479 38.487 -0.008 0.000 0.977 126 N HN 0.298 nan 8.380 nan 0.000 0.449 127 T N 0.821 115.377 114.554 0.004 0.000 2.837 127 T HA 0.063 4.413 4.350 -0.000 0.000 0.248 127 T C 1.792 176.494 174.700 0.004 0.000 1.033 127 T CA 0.590 62.693 62.100 0.004 0.000 1.150 127 T CB 0.043 68.915 68.868 0.007 0.000 0.865 127 T HN 0.134 nan 8.240 nan 0.000 0.425 128 R N 0.904 121.407 120.500 0.006 0.000 2.236 128 R HA 0.156 4.496 4.340 -0.000 0.000 0.208 128 R C 0.555 176.857 176.300 0.004 0.000 1.036 128 R CA 0.862 56.966 56.100 0.006 0.000 1.001 128 R CB 0.321 30.627 30.300 0.011 0.000 0.896 128 R HN 0.218 nan 8.270 nan 0.000 0.464 129 Q N -0.510 119.290 119.800 -0.000 0.000 3.048 129 Q HA 0.191 4.531 4.340 -0.000 0.000 0.337 129 Q C -2.182 173.811 176.000 -0.012 0.000 0.845 129 Q CA -1.483 54.316 55.803 -0.007 0.000 0.942 129 Q CB 1.707 30.439 28.738 -0.010 0.000 1.454 129 Q HN 0.176 nan 8.270 nan 0.000 0.392 130 P HA -0.205 nan 4.420 nan 0.000 0.221 130 P C 1.222 178.512 177.300 -0.016 0.000 1.145 130 P CA 1.266 64.359 63.100 -0.011 0.000 0.795 130 P CB 0.362 32.057 31.700 -0.008 0.000 0.775 131 Q N 0.384 120.174 119.800 -0.018 0.000 2.389 131 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 131 Q C 0.642 176.625 176.000 -0.029 0.000 0.944 131 Q CA 0.415 56.205 55.803 -0.021 0.000 0.908 131 Q CB -0.716 28.010 28.738 -0.019 0.000 1.002 131 Q HN 0.072 nan 8.270 nan 0.000 0.493 132 A N 1.890 124.690 122.820 -0.033 0.000 2.409 132 A HA 0.362 4.682 4.320 -0.000 0.000 0.262 132 A C -0.492 177.062 177.584 -0.050 0.000 1.113 132 A CA -0.426 51.583 52.037 -0.047 0.000 0.790 132 A CB 0.278 19.247 19.000 -0.051 0.000 1.046 132 A HN 0.251 nan 8.150 nan 0.000 0.496 133 K N 2.055 122.418 120.400 -0.062 0.000 2.201 133 K HA 0.509 4.829 4.320 -0.000 0.000 0.278 133 K C -1.124 175.426 176.600 -0.084 0.000 1.027 133 K CA 0.053 56.301 56.287 -0.064 0.000 0.909 133 K CB 1.251 33.713 32.500 -0.064 0.000 1.062 133 K HN 0.606 nan 8.250 nan 0.000 0.465 134 I N 3.667 124.192 120.570 -0.075 0.000 2.404 134 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 134 I C -0.241 175.821 176.117 -0.092 0.000 0.992 134 I CA -0.685 60.563 61.300 -0.087 0.000 1.149 134 I CB 1.303 39.268 38.000 -0.060 0.000 1.315 134 I HN 0.395 nan 8.210 nan 0.000 0.446 135 I N 6.177 126.671 120.570 -0.126 0.000 2.354 135 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 135 I C -0.646 175.403 176.117 -0.114 0.000 0.989 135 I CA -0.735 60.488 61.300 -0.128 0.000 1.188 135 I CB 1.772 39.668 38.000 -0.174 0.000 1.342 135 I HN 0.212 nan 8.210 nan 0.000 0.457 136 V N 7.244 127.107 119.914 -0.084 0.000 2.357 136 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 136 V C 0.189 176.216 176.094 -0.112 0.000 1.018 136 V CA -0.676 61.590 62.300 -0.056 0.000 0.841 136 V CB 1.570 33.392 31.823 -0.001 0.000 0.991 136 V HN 0.460 nan 8.190 nan 0.000 0.437 137 L N 4.354 125.437 121.223 -0.234 0.000 2.410 137 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 137 L C 1.190 177.982 176.870 -0.130 0.000 1.152 137 L CA 0.502 55.047 54.840 -0.491 0.000 0.855 137 L CB 1.026 42.134 42.059 -1.586 0.000 1.129 137 L HN 0.793 nan 8.230 nan 0.000 0.463 138 G N 4.376 113.167 108.800 -0.016 0.000 2.594 138 G HA2 0.291 4.251 3.960 -0.000 0.000 0.243 138 G HA3 0.291 4.251 3.960 -0.000 0.000 0.243 138 G C -0.024 175.103 174.900 0.378 0.000 1.229 138 G CA -0.709 44.483 45.100 0.153 0.000 0.843 138 G HN 0.534 nan 8.290 nan 0.000 0.578 139 L N 0.582 121.975 121.223 0.284 0.000 2.416 139 L HA 0.225 4.564 4.340 -0.000 0.000 0.272 139 L C 0.481 177.472 176.870 0.201 0.000 1.161 139 L CA -0.238 54.750 54.840 0.247 0.000 0.845 139 L CB 0.666 42.788 42.059 0.105 0.000 1.119 139 L HN 0.244 nan 8.230 nan 0.000 0.464 140 L N 4.067 125.392 121.223 0.169 0.000 2.379 140 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 140 L C -1.956 174.933 176.870 0.031 0.000 1.084 140 L CA -1.924 52.985 54.840 0.115 0.000 0.802 140 L CB 1.001 43.094 42.059 0.056 0.000 1.175 140 L HN 0.356 nan 8.230 nan 0.000 0.448 141 P HA 0.122 nan 4.420 nan 0.000 0.270 141 P C -1.305 175.984 177.300 -0.019 0.000 1.227 141 P CA -0.079 63.040 63.100 0.033 0.000 0.788 141 P CB 0.458 32.207 31.700 0.081 0.000 0.926 142 R N -0.626 119.873 120.500 -0.001 0.000 2.716 142 R HA 0.734 5.074 4.340 -0.000 0.000 0.271 142 R C -0.778 175.535 176.300 0.022 0.000 1.028 142 R CA -0.952 55.142 56.100 -0.010 0.000 0.883 142 R CB 0.841 31.116 30.300 -0.043 0.000 1.250 142 R HN 0.732 nan 8.270 nan 0.000 0.465 143 G N 0.714 109.543 108.800 0.048 0.000 2.721 143 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 143 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 143 G C 0.169 175.039 174.900 -0.051 0.000 1.236 143 G CA 0.122 45.216 45.100 -0.011 0.000 0.786 143 G HN 0.883 nan 8.290 nan 0.000 0.616 144 E N 0.244 120.250 120.200 -0.323 0.000 2.031 144 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 144 E C 1.012 177.536 176.600 -0.128 0.000 0.994 144 E CA 1.349 57.499 56.400 -0.416 0.000 0.800 144 E CB -0.044 29.162 29.700 -0.824 0.000 0.752 144 E HN 0.566 nan 8.360 nan 0.000 0.447 145 K N 0.690 121.017 120.400 -0.122 0.000 2.281 145 K HA 0.400 4.720 4.320 -0.000 0.000 0.242 145 K C -2.632 173.949 176.600 -0.032 0.000 0.971 145 K CA -2.263 53.991 56.287 -0.054 0.000 0.834 145 K CB 1.460 33.922 32.500 -0.064 0.000 1.181 145 K HN -0.118 nan 8.250 nan 0.000 0.435 146 P HA -0.082 nan 4.420 nan 0.000 0.266 146 P C -0.981 176.314 177.300 -0.009 0.000 1.186 146 P CA 0.343 63.443 63.100 0.001 0.000 0.767 146 P CB 0.327 32.031 31.700 0.007 0.000 0.820 147 N N 1.099 119.796 118.700 -0.004 0.000 3.127 147 N HA 0.160 4.900 4.740 -0.000 0.000 0.239 147 N C -2.861 172.649 175.510 0.001 0.000 1.407 147 N CA -1.696 51.349 53.050 -0.008 0.000 0.891 147 N CB 0.639 39.116 38.487 -0.018 0.000 1.447 147 N HN -0.056 nan 8.380 nan 0.000 0.507 148 P HA -0.121 nan 4.420 nan 0.000 0.218 148 P C 1.394 178.702 177.300 0.014 0.000 1.147 148 P CA 1.172 64.276 63.100 0.006 0.000 0.827 148 P CB 0.293 31.995 31.700 0.004 0.000 0.778 149 L N -1.739 119.494 121.223 0.017 0.000 2.127 149 L HA -0.033 4.307 4.340 -0.000 0.000 0.203 149 L C 2.651 179.533 176.870 0.018 0.000 1.080 149 L CA 1.008 55.864 54.840 0.025 0.000 0.768 149 L CB -0.528 41.554 42.059 0.039 0.000 0.924 149 L HN -0.125 nan 8.230 nan 0.000 0.444 150 R N -0.018 120.492 120.500 0.017 0.000 2.139 150 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 150 R C 2.269 178.584 176.300 0.024 0.000 1.145 150 R CA 1.624 57.738 56.100 0.022 0.000 0.976 150 R CB -0.122 30.193 30.300 0.024 0.000 0.866 150 R HN 0.443 nan 8.270 nan 0.000 0.449 151 Q N -0.084 119.727 119.800 0.019 0.000 2.083 151 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 151 Q C 1.973 177.983 176.000 0.018 0.000 0.969 151 Q CA 1.596 57.410 55.803 0.018 0.000 0.838 151 Q CB 0.068 28.815 28.738 0.014 0.000 0.900 151 Q HN 0.130 nan 8.270 nan 0.000 0.436 152 K N 0.693 121.103 120.400 0.016 0.000 1.978 152 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 152 K C 1.626 178.235 176.600 0.014 0.000 1.049 152 K CA 1.952 58.247 56.287 0.014 0.000 0.939 152 K CB -0.162 32.346 32.500 0.013 0.000 0.721 152 K HN 0.051 nan 8.250 nan 0.000 0.441 153 N N 0.590 119.299 118.700 0.015 0.000 2.060 153 N HA -0.210 4.530 4.740 -0.000 0.000 0.195 153 N C 1.671 177.203 175.510 0.036 0.000 1.028 153 N CA 1.778 54.842 53.050 0.023 0.000 0.861 153 N CB -0.765 37.736 38.487 0.023 0.000 1.029 153 N HN 0.447 nan 8.380 nan 0.000 0.428 154 A N 0.925 123.766 122.820 0.035 0.000 1.873 154 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 154 A C 2.158 179.760 177.584 0.031 0.000 1.193 154 A CA 1.846 53.905 52.037 0.036 0.000 0.629 154 A CB -0.665 18.355 19.000 0.032 0.000 0.826 154 A HN 0.293 nan 8.150 nan 0.000 0.447 155 K N -0.587 119.827 120.400 0.024 0.000 2.032 155 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 155 K C 1.927 178.540 176.600 0.022 0.000 1.048 155 K CA 1.608 57.907 56.287 0.020 0.000 0.927 155 K CB -0.393 32.116 32.500 0.015 0.000 0.712 155 K HN 0.314 nan 8.250 nan 0.000 0.441 156 V N 2.017 121.946 119.914 0.024 0.000 2.252 156 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 156 V C 1.924 178.039 176.094 0.035 0.000 1.056 156 V CA 2.111 64.428 62.300 0.028 0.000 1.022 156 V CB -0.749 31.091 31.823 0.030 0.000 0.641 156 V HN 0.380 nan 8.190 nan 0.000 0.445 157 N N -0.197 118.529 118.700 0.043 0.000 2.061 157 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 157 N C 1.872 177.401 175.510 0.031 0.000 1.030 157 N CA 1.764 54.841 53.050 0.044 0.000 0.856 157 N CB -0.486 38.033 38.487 0.053 0.000 1.023 157 N HN 0.587 nan 8.380 nan 0.000 0.424 158 Q N 0.648 120.464 119.800 0.027 0.000 1.985 158 Q HA -0.032 4.308 4.340 -0.000 0.000 0.207 158 Q C 2.045 178.056 176.000 0.017 0.000 0.996 158 Q CA 1.471 57.286 55.803 0.020 0.000 0.851 158 Q CB -0.398 28.351 28.738 0.017 0.000 0.921 158 Q HN 0.378 nan 8.270 nan 0.000 0.418 159 L N -0.276 120.957 121.223 0.018 0.000 2.131 159 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 159 L C 2.271 179.150 176.870 0.016 0.000 1.092 159 L CA 0.683 55.532 54.840 0.015 0.000 0.759 159 L CB -0.381 41.687 42.059 0.015 0.000 0.903 159 L HN 0.310 nan 8.230 nan 0.000 0.435 160 L N -0.246 120.989 121.223 0.020 0.000 2.109 160 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 160 L C 2.665 179.543 176.870 0.013 0.000 1.086 160 L CA 1.062 55.914 54.840 0.019 0.000 0.760 160 L CB -0.416 41.660 42.059 0.027 0.000 0.910 160 L HN 0.233 nan 8.230 nan 0.000 0.437 161 K N 0.026 120.434 120.400 0.013 0.000 2.160 161 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 161 K C 1.894 178.497 176.600 0.005 0.000 1.047 161 K CA 1.371 57.663 56.287 0.008 0.000 0.930 161 K CB 0.088 32.593 32.500 0.009 0.000 0.720 161 K HN 0.095 nan 8.250 nan 0.000 0.450 162 V N 0.508 120.426 119.914 0.007 0.000 2.379 162 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 162 V C 2.131 178.228 176.094 0.005 0.000 1.035 162 V CA 1.957 64.260 62.300 0.006 0.000 1.035 162 V CB 0.226 32.053 31.823 0.007 0.000 0.673 162 V HN 0.535 nan 8.190 nan 0.000 0.457 163 S N -0.918 114.786 115.700 0.007 0.000 2.501 163 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 163 S C 1.758 176.362 174.600 0.005 0.000 0.997 163 S CA 0.455 58.659 58.200 0.007 0.000 0.919 163 S CB -0.180 63.025 63.200 0.009 0.000 0.778 163 S HN 0.466 nan 8.310 nan 0.000 0.523 164 L N 1.410 122.636 121.223 0.004 0.000 2.270 164 L HA 0.142 4.482 4.340 -0.000 0.000 0.210 164 L C -0.723 176.145 176.870 -0.003 0.000 1.104 164 L CA 0.301 55.142 54.840 0.001 0.000 0.804 164 L CB -1.109 40.950 42.059 0.000 0.000 0.937 164 L HN 0.240 nan 8.230 nan 0.000 0.450 165 P HA -0.088 nan 4.420 nan 0.000 0.230 165 P C 0.489 177.786 177.300 -0.004 0.000 1.158 165 P CA 0.945 64.042 63.100 -0.006 0.000 0.769 165 P CB 0.138 31.835 31.700 -0.005 0.000 0.807 166 K N -0.393 120.006 120.400 -0.002 0.000 2.318 166 K HA 0.346 4.666 4.320 -0.000 0.000 0.243 166 K C -0.233 176.366 176.600 -0.002 0.000 1.047 166 K CA -0.781 55.505 56.287 -0.002 0.000 0.937 166 K CB -0.041 32.460 32.500 0.001 0.000 1.225 166 K HN -0.281 nan 8.250 nan 0.000 0.506 167 L N -0.596 120.627 121.223 -0.001 0.000 0.651 167 L HA -0.208 4.132 4.340 -0.000 0.000 0.358 167 L C -0.620 176.247 176.870 -0.006 0.000 1.004 167 L CA 0.743 55.582 54.840 -0.002 0.000 1.222 167 L CB -1.462 40.598 42.059 0.001 0.000 0.111 167 L HN 0.818 nan 8.230 nan 0.000 0.117 168 A N 4.172 126.988 122.820 -0.006 0.000 2.363 168 A HA 0.609 4.929 4.320 -0.000 0.000 0.270 168 A C 0.837 178.412 177.584 -0.015 0.000 1.121 168 A CA 0.263 52.294 52.037 -0.010 0.000 0.800 168 A CB 0.041 19.035 19.000 -0.009 0.000 1.052 168 A HN 1.047 nan 8.150 nan 0.000 0.493 169 N N -0.448 118.241 118.700 -0.019 0.000 2.696 169 N HA -0.140 4.600 4.740 -0.000 0.000 0.256 169 N C -0.680 174.812 175.510 -0.030 0.000 1.031 169 N CA 1.332 54.366 53.050 -0.026 0.000 0.730 169 N CB -1.684 36.786 38.487 -0.028 0.000 0.894 169 N HN 0.961 nan 8.380 nan 0.000 0.544 170 V N -1.258 118.639 119.914 -0.027 0.000 2.808 170 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 170 V C -0.086 175.990 176.094 -0.030 0.000 1.099 170 V CA -1.090 61.192 62.300 -0.030 0.000 0.920 170 V CB 2.490 34.301 31.823 -0.020 0.000 1.014 170 V HN 0.305 nan 8.190 nan 0.000 0.425 171 Q N 3.221 122.998 119.800 -0.039 0.000 2.389 171 Q HA 0.807 5.147 4.340 -0.000 0.000 0.277 171 Q C -1.306 174.669 176.000 -0.041 0.000 1.082 171 Q CA -0.959 54.823 55.803 -0.036 0.000 0.810 171 Q CB 3.127 31.841 28.738 -0.039 0.000 1.374 171 Q HN 0.809 nan 8.270 nan 0.000 0.422 172 L N 2.139 123.343 121.223 -0.030 0.000 2.305 172 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 172 L C -1.401 175.443 176.870 -0.043 0.000 1.085 172 L CA -0.676 54.145 54.840 -0.031 0.000 0.813 172 L CB 1.056 43.108 42.059 -0.011 0.000 1.157 172 L HN 0.720 nan 8.230 nan 0.000 0.436 173 L N 5.140 126.322 121.223 -0.068 0.000 2.301 173 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 173 L C -0.788 176.042 176.870 -0.066 0.000 1.022 173 L CA -0.014 54.784 54.840 -0.071 0.000 0.854 173 L CB 0.811 42.811 42.059 -0.098 0.000 1.226 173 L HN 0.678 nan 8.230 nan 0.000 0.429 174 D N 3.463 123.849 120.400 -0.023 0.000 2.494 174 D HA 0.158 4.798 4.640 -0.000 0.000 0.217 174 D C -0.487 175.823 176.300 0.017 0.000 1.153 174 D CA -0.092 53.914 54.000 0.010 0.000 0.954 174 D CB 0.483 41.297 40.800 0.023 0.000 1.034 174 D HN 0.508 nan 8.370 nan 0.000 0.518 175 T N 2.557 117.125 114.554 0.022 0.000 2.919 175 T HA 0.185 4.535 4.350 -0.000 0.000 0.302 175 T C -0.081 174.667 174.700 0.081 0.000 1.031 175 T CA -0.250 61.876 62.100 0.042 0.000 1.127 175 T CB 0.911 69.815 68.868 0.061 0.000 0.952 175 T HN 0.239 nan 8.240 nan 0.000 0.540 176 D N 1.308 121.722 120.400 0.023 0.000 2.389 176 D HA 0.438 5.078 4.640 -0.000 0.000 0.256 176 D C 0.444 176.637 176.300 -0.179 0.000 1.239 176 D CA -0.174 53.818 54.000 -0.014 0.000 0.925 176 D CB 0.509 41.315 40.800 0.009 0.000 1.145 176 D HN 0.638 nan 8.370 nan 0.000 0.542 177 G N 0.946 109.495 108.800 -0.418 0.000 2.634 177 G HA2 0.385 4.345 3.960 -0.000 0.000 0.255 177 G HA3 0.385 4.345 3.960 -0.000 0.000 0.255 177 G C 0.953 175.364 174.900 -0.815 0.000 1.205 177 G CA -0.485 44.182 45.100 -0.721 0.000 0.884 177 G HN 0.443 nan 8.290 nan 0.000 0.549 178 G N -0.585 107.850 108.800 -0.608 0.000 3.263 178 G HA2 0.203 4.163 3.960 -0.000 0.000 0.246 178 G HA3 0.203 4.163 3.960 -0.000 0.000 0.246 178 G C 0.758 175.392 174.900 -0.443 0.000 0.982 178 G CA -0.347 44.468 45.100 -0.474 0.000 1.897 178 G HN 0.498 nan 8.290 nan 0.000 0.624 179 F N 0.123 120.010 119.950 -0.104 0.000 2.234 179 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 179 F C 1.277 177.077 175.800 0.001 0.000 1.087 179 F CA 0.168 58.158 58.000 -0.017 0.000 1.340 179 F CB 0.182 39.194 39.000 0.020 0.000 1.031 179 F HN 0.080 nan 8.300 nan 0.000 0.500 180 V N -1.004 118.967 119.914 0.095 0.000 2.398 180 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 180 V C -0.506 175.546 176.094 -0.071 0.000 1.026 180 V CA -1.114 61.234 62.300 0.080 0.000 0.868 180 V CB 0.674 32.545 31.823 0.081 0.000 0.982 180 V HN -0.006 nan 8.190 nan 0.000 0.443 181 H N 1.839 120.955 119.070 0.077 0.000 2.423 181 H HA 0.423 4.979 4.556 -0.000 0.000 0.309 181 H C 1.592 176.944 175.328 0.041 0.000 1.584 181 H CA 0.279 56.358 56.048 0.052 0.000 1.504 181 H CB 0.639 30.433 29.762 0.055 0.000 1.740 181 H HN 0.589 nan 8.280 nan 0.000 0.744 182 S N 0.095 115.897 115.700 0.170 0.000 2.356 182 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 182 S C 1.279 175.928 174.600 0.081 0.000 1.032 182 S CA 1.668 59.924 58.200 0.092 0.000 1.005 182 S CB -0.376 62.870 63.200 0.076 0.000 0.867 182 S HN 0.809 nan 8.310 nan 0.000 0.449 183 D N 0.440 120.895 120.400 0.092 0.000 2.352 183 D HA 0.144 4.784 4.640 -0.000 0.000 0.232 183 D C 1.105 177.447 176.300 0.069 0.000 1.055 183 D CA 0.752 54.791 54.000 0.066 0.000 0.891 183 D CB -0.904 39.927 40.800 0.051 0.000 0.897 183 D HN 0.419 nan 8.370 nan 0.000 0.529 184 G N -0.672 108.182 108.800 0.090 0.000 2.160 184 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.251 184 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.251 184 G C 0.338 175.293 174.900 0.092 0.000 1.008 184 G CA 0.176 45.324 45.100 0.080 0.000 0.724 184 G HN 0.866 nan 8.290 nan 0.000 0.514 185 A N -0.396 122.501 122.820 0.127 0.000 2.312 185 A HA 0.826 5.146 4.320 -0.000 0.000 0.326 185 A C 0.197 177.918 177.584 0.229 0.000 1.172 185 A CA -0.609 51.509 52.037 0.136 0.000 0.821 185 A CB 0.849 19.911 19.000 0.103 0.000 1.166 185 A HN 0.686 nan 8.150 nan 0.000 0.493 186 I N 2.224 122.939 120.570 0.240 0.000 2.321 186 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 186 I C 0.868 177.198 176.117 0.356 0.000 0.998 186 I CA -0.228 61.261 61.300 0.315 0.000 1.227 186 I CB 1.720 39.888 38.000 0.280 0.000 1.368 186 I HN 0.700 nan 8.210 nan 0.000 0.466 187 S N 5.315 121.201 115.700 0.309 0.000 2.531 187 S HA 0.012 4.482 4.470 -0.000 0.000 0.279 187 S C 1.312 175.972 174.600 0.100 0.000 1.305 187 S CA -0.826 57.516 58.200 0.235 0.000 1.058 187 S CB 0.880 64.222 63.200 0.236 0.000 0.899 187 S HN 0.885 nan 8.310 nan 0.000 0.493 188 C N 4.058 123.315 119.300 -0.071 0.000 2.485 188 C HA 0.121 4.581 4.460 -0.000 0.000 0.283 188 C C 1.776 176.619 174.990 -0.245 0.000 1.478 188 C CA -0.091 58.688 59.018 -0.398 0.000 1.741 188 C CB -2.034 25.397 27.740 -0.517 0.000 1.675 188 C HN 0.947 nan 8.230 nan 0.000 0.573 189 H N 0.145 119.223 119.070 0.014 0.000 2.551 189 H HA 0.077 4.633 4.556 -0.000 0.000 0.266 189 H C 1.022 176.395 175.328 0.074 0.000 0.977 189 H CA 1.141 57.216 56.048 0.045 0.000 1.163 189 H CB 0.126 29.918 29.762 0.049 0.000 1.381 189 H HN 0.655 nan 8.280 nan 0.000 0.581 190 D N -0.459 120.042 120.400 0.167 0.000 2.482 190 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 190 D C 0.236 176.545 176.300 0.014 0.000 1.073 190 D CA 0.297 54.401 54.000 0.174 0.000 0.892 190 D CB 1.258 42.263 40.800 0.342 0.000 1.202 190 D HN 0.158 nan 8.370 nan 0.000 0.496 191 M N 1.136 120.684 119.600 -0.087 0.000 2.060 191 M HA 0.173 4.653 4.480 -0.000 0.000 0.275 191 M C -0.088 175.959 176.300 -0.422 0.000 0.919 191 M CA -0.598 54.552 55.300 -0.250 0.000 0.970 191 M CB 1.880 34.317 32.600 -0.271 0.000 1.670 191 M HN -0.147 nan 8.290 nan 0.000 0.440 192 F N 0.334 120.141 119.950 -0.239 0.000 2.451 192 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 192 F C 0.941 176.523 175.800 -0.364 0.000 1.101 192 F CA 0.738 58.565 58.000 -0.289 0.000 1.436 192 F CB -0.263 38.667 39.000 -0.116 0.000 1.074 192 F HN 0.488 nan 8.300 nan 0.000 0.553 193 D N -1.768 118.204 120.400 -0.714 0.000 2.582 193 D HA 0.063 4.703 4.640 -0.000 0.000 0.246 193 D C 0.190 176.410 176.300 -0.133 0.000 1.334 193 D CA -0.879 52.911 54.000 -0.350 0.000 0.805 193 D CB -1.303 39.372 40.800 -0.208 0.000 1.087 193 D HN 0.263 nan 8.370 nan 0.000 0.499 194 F N -0.459 119.382 119.950 -0.180 0.000 3.043 194 F HA -0.241 4.286 4.527 -0.000 0.000 0.290 194 F C 0.650 176.336 175.800 -0.190 0.000 0.844 194 F CA 0.387 58.303 58.000 -0.140 0.000 1.184 194 F CB -1.544 37.410 39.000 -0.077 0.000 1.246 194 F HN 0.295 nan 8.300 nan 0.000 0.536 195 L N -1.684 119.414 121.223 -0.208 0.000 1.906 195 L HA 0.370 4.710 4.340 -0.000 0.000 0.169 195 L C 0.563 177.161 176.870 -0.453 0.000 1.261 195 L CA 0.756 55.410 54.840 -0.310 0.000 1.110 195 L CB -0.046 41.812 42.059 -0.335 0.000 2.318 195 L HN 0.087 nan 8.230 nan 0.000 0.489 196 H N 1.028 119.854 119.070 -0.407 0.000 2.582 196 H HA 0.575 5.131 4.556 -0.000 0.000 0.345 196 H C -0.409 174.698 175.328 -0.367 0.000 1.104 196 H CA -0.202 55.627 56.048 -0.364 0.000 1.390 196 H CB 0.715 30.257 29.762 -0.367 0.000 1.461 196 H HN 0.121 nan 8.280 nan 0.000 0.551 197 L N 1.933 123.102 121.223 -0.091 0.000 2.439 197 L HA 0.224 4.564 4.340 -0.000 0.000 0.261 197 L C 1.027 178.077 176.870 0.300 0.000 1.153 197 L CA -0.537 54.200 54.840 -0.171 0.000 0.808 197 L CB 0.814 42.405 42.059 -0.780 0.000 1.126 197 L HN 0.761 nan 8.230 nan 0.000 0.460 198 T N -1.622 113.048 114.554 0.194 0.000 2.810 198 T HA 0.275 4.625 4.350 -0.000 0.000 0.277 198 T C 1.301 175.849 174.700 -0.254 0.000 0.973 198 T CA -0.200 61.972 62.100 0.120 0.000 0.949 198 T CB 1.169 70.104 68.868 0.111 0.000 1.075 198 T HN 0.666 nan 8.240 nan 0.000 0.537 199 G N 0.317 108.724 108.800 -0.654 0.000 2.553 199 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 199 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 199 G C 1.638 176.465 174.900 -0.122 0.000 1.195 199 G CA 0.941 45.696 45.100 -0.575 0.000 0.779 199 G HN 1.074 nan 8.290 nan 0.000 0.577 200 G N 0.883 109.659 108.800 -0.040 0.000 2.529 200 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 200 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 200 G C 1.833 176.807 174.900 0.122 0.000 1.177 200 G CA 1.571 46.703 45.100 0.053 0.000 0.773 200 G HN 0.719 nan 8.290 nan 0.000 0.573 201 G N -0.049 108.829 108.800 0.130 0.000 2.514 201 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 201 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 201 G C 1.642 176.668 174.900 0.211 0.000 1.198 201 G CA 1.085 46.304 45.100 0.199 0.000 0.780 201 G HN 0.486 nan 8.290 nan 0.000 0.565 202 Y N 1.327 121.745 120.300 0.197 0.000 2.207 202 Y HA -0.089 4.461 4.550 -0.000 0.000 0.287 202 Y C 3.205 179.243 175.900 0.230 0.000 1.156 202 Y CA 0.853 59.108 58.100 0.258 0.000 1.182 202 Y CB -0.107 38.512 38.460 0.266 0.000 0.979 202 Y HN 0.291 nan 8.280 nan 0.000 0.521 203 A N 0.109 123.105 122.820 0.293 0.000 1.908 203 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 203 A C 2.130 179.815 177.584 0.169 0.000 1.181 203 A CA 1.917 54.065 52.037 0.186 0.000 0.627 203 A CB -0.505 18.558 19.000 0.106 0.000 0.818 203 A HN 0.405 nan 8.150 nan 0.000 0.445 204 K N -0.815 119.695 120.400 0.183 0.000 2.211 204 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 204 K C 1.615 178.318 176.600 0.172 0.000 1.050 204 K CA 0.929 57.289 56.287 0.121 0.000 0.945 204 K CB -0.113 32.402 32.500 0.025 0.000 0.732 204 K HN 0.419 nan 8.250 nan 0.000 0.451 205 I N 0.205 120.949 120.570 0.289 0.000 2.480 205 I HA -0.201 3.968 4.170 -0.000 0.000 0.251 205 I C 2.214 178.487 176.117 0.259 0.000 1.124 205 I CA 0.878 62.346 61.300 0.281 0.000 1.444 205 I CB -0.738 37.483 38.000 0.368 0.000 1.098 205 I HN 0.206 nan 8.210 nan 0.000 0.428 206 C N 0.673 120.174 119.300 0.334 0.000 2.500 206 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 206 C C 2.828 178.003 174.990 0.308 0.000 1.288 206 C CA 0.292 59.560 59.018 0.416 0.000 1.710 206 C CB -0.584 27.413 27.740 0.429 0.000 2.052 206 C HN 0.430 nan 8.230 nan 0.000 0.488 207 K N 1.043 121.549 120.400 0.177 0.000 2.032 207 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 207 K C -0.503 176.191 176.600 0.156 0.000 1.054 207 K CA 2.463 58.819 56.287 0.115 0.000 0.941 207 K CB -1.455 31.081 32.500 0.060 0.000 0.720 207 K HN 0.348 nan 8.250 nan 0.000 0.449 208 P HA -0.159 nan 4.420 nan 0.000 0.216 208 P C 1.749 179.114 177.300 0.108 0.000 1.153 208 P CA 1.024 64.180 63.100 0.093 0.000 0.848 208 P CB -0.155 31.578 31.700 0.055 0.000 0.787 209 L N -0.087 121.220 121.223 0.141 0.000 2.012 209 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 209 L C 2.798 179.785 176.870 0.194 0.000 1.073 209 L CA 1.967 56.880 54.840 0.122 0.000 0.748 209 L CB -1.725 40.416 42.059 0.137 0.000 0.891 209 L HN 0.010 nan 8.230 nan 0.000 0.431 210 H N -0.168 119.067 119.070 0.275 0.000 2.290 210 H HA -0.233 4.323 4.556 -0.000 0.000 0.298 210 H C 2.092 177.497 175.328 0.128 0.000 1.087 210 H CA 2.223 58.458 56.048 0.311 0.000 1.291 210 H CB -0.125 29.776 29.762 0.231 0.000 1.369 210 H HN 0.580 nan 8.280 nan 0.000 0.492 211 E N 0.038 120.350 120.200 0.188 0.000 2.130 211 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 211 E C 2.422 179.007 176.600 -0.024 0.000 0.998 211 E CA 1.166 57.611 56.400 0.076 0.000 0.806 211 E CB -0.045 29.721 29.700 0.110 0.000 0.738 211 E HN 0.347 nan 8.360 nan 0.000 0.459 212 L N 0.809 122.025 121.223 -0.012 0.000 2.023 212 L HA -0.113 4.226 4.340 -0.000 0.000 0.205 212 L C 2.165 178.987 176.870 -0.080 0.000 1.073 212 L CA 1.405 56.220 54.840 -0.042 0.000 0.745 212 L CB -0.528 41.508 42.059 -0.039 0.000 0.900 212 L HN 0.123 nan 8.230 nan 0.000 0.435 213 I N -0.891 119.619 120.570 -0.100 0.000 2.118 213 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 213 I C 2.571 178.604 176.117 -0.139 0.000 1.070 213 I CA 1.781 63.003 61.300 -0.129 0.000 1.327 213 I CB -0.423 37.498 38.000 -0.131 0.000 1.034 213 I HN 0.293 nan 8.210 nan 0.000 0.405 214 M N -0.426 119.051 119.600 -0.206 0.000 2.143 214 M HA -0.333 4.147 4.480 -0.000 0.000 0.258 214 M C 2.404 178.642 176.300 -0.103 0.000 1.071 214 M CA 1.942 57.130 55.300 -0.186 0.000 1.088 214 M CB -0.819 31.617 32.600 -0.272 0.000 1.360 214 M HN 0.381 nan 8.290 nan 0.000 0.404 215 Q N -0.016 119.733 119.800 -0.086 0.000 2.002 215 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 215 Q C 2.018 177.984 176.000 -0.056 0.000 0.988 215 Q CA 1.326 57.095 55.803 -0.057 0.000 0.843 215 Q CB -0.087 28.623 28.738 -0.046 0.000 0.908 215 Q HN 0.283 nan 8.270 nan 0.000 0.420 216 L N 0.435 121.619 121.223 -0.066 0.000 2.079 216 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 216 L C 2.034 178.869 176.870 -0.059 0.000 1.081 216 L CA 1.560 56.362 54.840 -0.063 0.000 0.752 216 L CB -0.804 41.208 42.059 -0.079 0.000 0.896 216 L HN 0.330 nan 8.230 nan 0.000 0.433 217 L N -0.624 120.561 121.223 -0.064 0.000 2.027 217 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 217 L C 2.700 179.547 176.870 -0.038 0.000 1.074 217 L CA 1.446 56.255 54.840 -0.051 0.000 0.745 217 L CB -0.884 41.144 42.059 -0.052 0.000 0.898 217 L HN 0.364 nan 8.230 nan 0.000 0.433 218 E N 0.515 120.692 120.200 -0.039 0.000 2.401 218 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 218 E C 1.946 178.530 176.600 -0.026 0.000 1.023 218 E CA 1.288 57.671 56.400 -0.029 0.000 0.859 218 E CB -0.979 28.703 29.700 -0.029 0.000 0.780 218 E HN 0.687 nan 8.360 nan 0.000 0.523 219 E N 0.082 120.265 120.200 -0.030 0.000 2.028 219 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 219 E C 1.353 177.939 176.600 -0.022 0.000 0.988 219 E CA 1.321 57.706 56.400 -0.026 0.000 0.799 219 E CB -0.181 29.501 29.700 -0.030 0.000 0.755 219 E HN 0.531 nan 8.360 nan 0.000 0.447 220 T N 0.266 114.806 114.554 -0.024 0.000 3.109 220 T HA 0.500 4.850 4.350 -0.000 0.000 0.311 220 T C -2.548 172.141 174.700 -0.019 0.000 1.011 220 T CA -0.495 61.593 62.100 -0.020 0.000 1.026 220 T CB 2.179 71.035 68.868 -0.020 0.000 1.047 220 T HN 0.216 nan 8.240 nan 0.000 0.448 221 P HA 0.311 nan 4.420 nan 0.000 0.290 221 P C -0.196 177.097 177.300 -0.012 0.000 1.447 221 P CA -0.083 63.009 63.100 -0.013 0.000 1.127 221 P CB 0.793 32.487 31.700 -0.009 0.000 1.555 222 E N 1.385 121.578 120.200 -0.013 0.000 2.079 222 E HA 0.398 4.747 4.350 -0.000 0.000 0.252 222 E C -0.311 176.281 176.600 -0.013 0.000 0.992 222 E CA 0.068 56.461 56.400 -0.012 0.000 0.829 222 E CB 0.405 30.098 29.700 -0.010 0.000 1.158 222 E HN 0.290 nan 8.360 nan 0.000 0.435 223 E N 0.000 120.191 120.200 -0.015 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 223 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440