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 3a90_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.625 176.600 0.041 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 2 V N 5.329 125.252 119.914 0.014 0.000 2.348 2 V HA 0.394 4.512 4.120 -0.003 0.000 0.270 2 V C -0.199 175.935 176.094 0.066 0.000 1.037 2 V CA -0.468 61.900 62.300 0.113 0.000 0.872 2 V CB 0.101 31.986 31.823 0.104 0.000 1.002 2 V HN 0.537 nan 8.190 nan 0.000 0.464 3 F N 2.705 122.691 119.950 0.059 0.000 2.418 3 F HA 0.541 5.065 4.527 -0.006 0.000 0.341 3 F C 1.347 177.123 175.800 -0.041 0.000 1.120 3 F CA 0.455 58.435 58.000 -0.033 0.000 1.232 3 F CB 0.764 39.679 39.000 -0.141 0.000 1.175 3 F HN 0.555 nan 8.300 nan 0.000 0.569 4 G N 1.898 110.754 108.800 0.094 0.000 2.539 4 G HA2 0.163 4.122 3.960 -0.003 0.000 0.258 4 G HA3 0.163 4.122 3.960 -0.003 0.000 0.258 4 G C 0.854 175.651 174.900 -0.172 0.000 1.202 4 G CA -0.544 44.577 45.100 0.035 0.000 0.851 4 G HN 0.793 nan 8.290 nan 0.000 0.556 5 R N 0.005 120.410 120.500 -0.158 0.000 2.097 5 R HA -0.149 4.189 4.340 -0.003 0.000 0.236 5 R C 2.358 178.549 176.300 -0.181 0.000 1.135 5 R CA 2.284 58.212 56.100 -0.285 0.000 0.934 5 R CB -0.680 29.708 30.300 0.147 0.000 0.846 5 R HN 0.540 nan 8.270 nan 0.000 0.431 6 c N 0.508 119.080 118.600 -0.046 0.000 2.450 6 c HA 0.003 4.572 4.570 -0.003 0.000 0.279 6 c C 2.514 176.594 174.090 -0.017 0.000 1.335 6 c CA 0.519 56.838 56.329 -0.017 0.000 1.749 6 c CB -0.731 41.786 42.510 0.012 0.000 1.963 6 c HN 0.648 nan 8.230 nan 0.000 0.501 7 E N 0.694 120.897 120.200 0.005 0.000 2.077 7 E HA -0.229 4.120 4.350 -0.003 0.000 0.193 7 E C 2.046 178.716 176.600 0.117 0.000 0.989 7 E CA 1.057 57.512 56.400 0.091 0.000 0.800 7 E CB -0.146 29.636 29.700 0.137 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.808 122.005 121.223 -0.043 0.000 2.056 8 L HA -0.034 4.304 4.340 -0.003 0.000 0.207 8 L C 2.268 178.983 176.870 -0.259 0.000 1.078 8 L CA 1.994 56.611 54.840 -0.371 0.000 0.749 8 L CB -0.676 40.986 42.059 -0.662 0.000 0.901 8 L HN 0.160 nan 8.230 nan 0.000 0.433 9 A N -0.347 122.374 122.820 -0.165 0.000 1.883 9 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 9 A C 2.461 180.015 177.584 -0.049 0.000 1.186 9 A CA 2.055 54.046 52.037 -0.076 0.000 0.624 9 A CB -1.227 17.764 19.000 -0.015 0.000 0.822 9 A HN 0.563 nan 8.150 nan 0.000 0.444 10 A N -0.334 122.470 122.820 -0.027 0.000 1.902 10 A HA 0.173 4.491 4.320 -0.003 0.000 0.217 10 A C 2.509 180.092 177.584 -0.001 0.000 1.181 10 A CA 2.120 54.155 52.037 -0.004 0.000 0.623 10 A CB -0.998 18.012 19.000 0.016 0.000 0.818 10 A HN 1.085 nan 8.150 nan 0.000 0.443 11 A N -0.647 122.175 122.820 0.004 0.000 1.898 11 A HA -0.091 4.228 4.320 -0.003 0.000 0.216 11 A C 2.253 179.865 177.584 0.046 0.000 1.181 11 A CA 1.754 53.825 52.037 0.056 0.000 0.620 11 A CB -0.520 18.496 19.000 0.027 0.000 0.819 11 A HN 0.525 nan 8.150 nan 0.000 0.442 12 M N -0.899 118.639 119.600 -0.102 0.000 2.117 12 M HA -0.149 4.330 4.480 -0.003 0.000 0.262 12 M C 2.274 178.513 176.300 -0.102 0.000 1.065 12 M CA 1.987 57.195 55.300 -0.155 0.000 1.114 12 M CB -0.261 32.211 32.600 -0.213 0.000 1.361 12 M HN 0.473 nan 8.290 nan 0.000 0.408 13 K N 0.456 120.820 120.400 -0.059 0.000 2.057 13 K HA -0.191 4.128 4.320 -0.003 0.000 0.207 13 K C 2.121 178.690 176.600 -0.051 0.000 1.049 13 K CA 1.392 57.654 56.287 -0.041 0.000 0.931 13 K CB -0.092 32.398 32.500 -0.016 0.000 0.714 13 K HN 0.145 nan 8.250 nan 0.000 0.440 14 R N -0.301 120.164 120.500 -0.059 0.000 2.105 14 R HA -0.137 4.202 4.340 -0.003 0.000 0.239 14 R C 1.377 177.538 176.300 -0.232 0.000 1.135 14 R CA 1.542 57.558 56.100 -0.140 0.000 0.967 14 R CB -0.105 30.091 30.300 -0.173 0.000 0.861 14 R HN 0.423 nan 8.270 nan 0.000 0.442 15 H N -1.466 117.534 119.070 -0.117 0.000 2.524 15 H HA 0.137 4.691 4.556 -0.004 0.000 0.280 15 H C 0.750 175.974 175.328 -0.173 0.000 1.018 15 H CA 0.757 56.719 56.048 -0.144 0.000 1.165 15 H CB 0.882 30.536 29.762 -0.179 0.000 1.411 15 H HN 0.571 nan 8.280 nan 0.000 0.569 16 G N 1.180 109.940 108.800 -0.067 0.000 2.137 16 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.237 16 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.237 16 G C 1.015 175.858 174.900 -0.095 0.000 1.002 16 G CA 0.260 45.328 45.100 -0.054 0.000 0.702 16 G HN 0.424 nan 8.290 nan 0.000 0.515 17 L N -0.064 121.020 121.223 -0.230 0.000 2.341 17 L HA 0.139 4.477 4.340 -0.003 0.000 0.214 17 L C 1.329 178.095 176.870 -0.174 0.000 1.115 17 L CA 0.460 55.026 54.840 -0.456 0.000 0.820 17 L CB -0.025 41.502 42.059 -0.888 0.000 0.944 17 L HN 0.290 nan 8.230 nan 0.000 0.452 18 D N 1.185 121.574 120.400 -0.018 0.000 2.412 18 D HA -0.090 4.548 4.640 -0.003 0.000 0.257 18 D C 0.752 177.155 176.300 0.172 0.000 1.217 18 D CA 0.659 54.730 54.000 0.118 0.000 0.897 18 D CB -0.035 40.811 40.800 0.076 0.000 1.132 18 D HN 0.153 nan 8.370 nan 0.000 0.493 19 N N 2.546 121.404 118.700 0.264 0.000 2.800 19 N HA -0.312 4.427 4.740 -0.003 0.000 0.250 19 N C -0.839 174.812 175.510 0.235 0.000 1.078 19 N CA 0.037 53.219 53.050 0.219 0.000 0.804 19 N CB -1.069 37.484 38.487 0.110 0.000 1.135 19 N HN 0.510 nan 8.380 nan 0.000 0.565 20 Y N 1.845 122.281 120.300 0.227 0.000 2.544 20 Y HA 0.036 4.586 4.550 0.000 0.000 0.330 20 Y C 1.238 177.334 175.900 0.327 0.000 1.136 20 Y CA 0.682 58.895 58.100 0.189 0.000 1.417 20 Y CB 0.398 38.888 38.460 0.051 0.000 1.229 20 Y HN 0.076 nan 8.280 nan 0.000 0.532 21 R N 3.812 124.188 120.500 -0.206 0.000 3.863 21 R HA -0.225 4.113 4.340 -0.003 0.000 0.313 21 R C 0.979 177.304 176.300 0.042 0.000 1.202 21 R CA 1.050 57.149 56.100 -0.003 0.000 0.852 21 R CB -2.146 28.296 30.300 0.236 0.000 1.292 21 R HN 1.419 nan 8.270 nan 0.000 0.519 22 G N -1.321 107.476 108.800 -0.004 0.000 2.159 22 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.256 22 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.256 22 G C -0.230 174.547 174.900 -0.204 0.000 0.977 22 G CA 0.459 45.483 45.100 -0.125 0.000 0.652 22 G HN 0.376 nan 8.290 nan 0.000 0.531 23 Y N 2.353 122.718 120.300 0.107 0.000 2.404 23 Y HA 0.518 5.067 4.550 -0.002 0.000 0.344 23 Y C 1.280 177.280 175.900 0.167 0.000 0.970 23 Y CA -0.204 57.914 58.100 0.029 0.000 1.180 23 Y CB 1.100 39.404 38.460 -0.259 0.000 1.138 23 Y HN 0.384 nan 8.280 nan 0.000 0.510 24 S N 2.458 118.286 115.700 0.213 0.000 2.580 24 S HA -0.039 4.430 4.470 -0.003 0.000 0.266 24 S C 1.192 175.977 174.600 0.308 0.000 1.354 24 S CA -0.719 57.615 58.200 0.223 0.000 1.008 24 S CB 0.705 63.997 63.200 0.153 0.000 0.898 24 S HN 0.759 nan 8.310 nan 0.000 0.555 25 L N 2.701 124.094 121.223 0.284 0.000 2.043 25 L HA 0.051 4.389 4.340 -0.003 0.000 0.212 25 L C 2.460 179.483 176.870 0.256 0.000 1.075 25 L CA 2.489 57.507 54.840 0.296 0.000 0.752 25 L CB -1.571 40.590 42.059 0.170 0.000 0.891 25 L HN 1.012 nan 8.230 nan 0.000 0.432 26 G N -0.991 107.941 108.800 0.219 0.000 2.450 26 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 26 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 26 G C 1.500 176.511 174.900 0.184 0.000 1.130 26 G CA 0.797 46.044 45.100 0.247 0.000 0.760 26 G HN 0.480 nan 8.290 nan 0.000 0.557 27 N N 0.198 118.981 118.700 0.137 0.000 2.120 27 N HA -0.118 4.620 4.740 -0.003 0.000 0.188 27 N C 1.995 177.388 175.510 -0.195 0.000 1.024 27 N CA 1.242 54.321 53.050 0.048 0.000 0.852 27 N CB -0.287 38.186 38.487 -0.023 0.000 1.003 27 N HN 0.594 nan 8.380 nan 0.000 0.424 28 W N 1.170 122.414 121.300 -0.093 0.000 2.381 28 W HA -0.044 4.616 4.660 -0.000 0.000 0.301 28 W C 2.374 178.754 176.519 -0.231 0.000 1.205 28 W CA 0.098 57.295 57.345 -0.245 0.000 1.285 28 W CB -0.692 28.633 29.460 -0.225 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.367 119.581 119.914 0.055 0.000 2.343 29 V HA -0.345 3.773 4.120 -0.003 0.000 0.247 29 V C 2.193 178.104 176.094 -0.305 0.000 1.051 29 V CA 1.735 64.016 62.300 -0.032 0.000 1.036 29 V CB -1.286 30.578 31.823 0.069 0.000 0.654 29 V HN 0.431 nan 8.190 nan 0.000 0.451 30 c N 0.440 118.698 118.600 -0.571 0.000 2.413 30 c HA -0.140 4.429 4.570 -0.003 0.000 0.276 30 c C 3.101 176.870 174.090 -0.535 0.000 1.236 30 c CA 0.992 56.695 56.329 -1.043 0.000 1.735 30 c CB -1.225 40.916 42.510 -0.616 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.304 122.986 122.820 -0.230 0.000 1.877 31 A HA 0.079 4.398 4.320 -0.003 0.000 0.216 31 A C 2.478 179.939 177.584 -0.205 0.000 1.186 31 A CA 2.325 54.270 52.037 -0.153 0.000 0.620 31 A CB -1.212 17.581 19.000 -0.345 0.000 0.822 31 A HN 0.868 nan 8.150 nan 0.000 0.443 32 A N -0.164 122.536 122.820 -0.200 0.000 1.933 32 A HA -0.139 4.180 4.320 -0.003 0.000 0.218 32 A C 2.045 179.491 177.584 -0.231 0.000 1.175 32 A CA 2.348 54.324 52.037 -0.103 0.000 0.628 32 A CB -0.409 18.616 19.000 0.041 0.000 0.814 32 A HN 0.494 nan 8.150 nan 0.000 0.444 33 K N -0.587 119.484 120.400 -0.548 0.000 2.032 33 K HA -0.128 4.191 4.320 -0.003 0.000 0.209 33 K C 1.238 177.371 176.600 -0.778 0.000 1.048 33 K CA 1.977 57.559 56.287 -1.176 0.000 0.927 33 K CB -0.576 30.905 32.500 -1.698 0.000 0.712 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 1.011 120.768 119.950 -0.322 0.000 2.569 34 F HA 0.162 4.688 4.527 -0.003 0.000 0.295 34 F C 2.045 177.785 175.800 -0.100 0.000 1.115 34 F CA 0.416 58.307 58.000 -0.181 0.000 1.450 34 F CB -0.093 38.826 39.000 -0.135 0.000 1.107 34 F HN 0.053 nan 8.300 nan 0.000 0.563 35 E N -0.074 120.159 120.200 0.054 0.000 2.072 35 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 35 E C 1.975 178.597 176.600 0.036 0.000 0.982 35 E CA 1.758 58.203 56.400 0.074 0.000 0.803 35 E CB -0.353 29.401 29.700 0.090 0.000 0.755 35 E HN 0.410 nan 8.360 nan 0.000 0.453 36 S N -0.962 114.725 115.700 -0.022 0.000 2.787 36 S HA 0.094 4.563 4.470 -0.003 0.000 0.255 36 S C 0.513 175.084 174.600 -0.049 0.000 1.051 36 S CA 0.168 58.366 58.200 -0.004 0.000 1.124 36 S CB 0.242 63.467 63.200 0.042 0.000 1.104 36 S HN 0.057 nan 8.310 nan 0.000 0.623 37 N N 1.215 119.798 118.700 -0.195 0.000 2.725 37 N HA -0.225 4.513 4.740 -0.003 0.000 0.249 37 N C -0.452 174.949 175.510 -0.181 0.000 1.103 37 N CA 0.955 53.808 53.050 -0.329 0.000 0.707 37 N CB -2.267 36.130 38.487 -0.150 0.000 1.043 37 N HN 0.586 nan 8.380 nan 0.000 0.553 38 F N -3.849 116.088 119.950 -0.020 0.000 2.884 38 F HA -0.252 4.273 4.527 -0.004 0.000 0.294 38 F C 0.774 176.643 175.800 0.116 0.000 0.723 38 F CA 0.573 58.592 58.000 0.030 0.000 1.294 38 F CB -2.117 36.925 39.000 0.071 0.000 1.551 38 F HN 0.374 nan 8.300 nan 0.000 0.363 39 N N 1.052 119.886 118.700 0.222 0.000 2.439 39 N HA 0.262 5.000 4.740 -0.003 0.000 0.249 39 N C 1.256 176.862 175.510 0.161 0.000 1.003 39 N CA 0.728 53.885 53.050 0.178 0.000 0.942 39 N CB 1.242 39.793 38.487 0.108 0.000 1.115 39 N HN 0.244 nan 8.380 nan 0.000 0.505 40 T N 0.793 115.461 114.554 0.191 0.000 2.962 40 T HA -0.123 4.225 4.350 -0.003 0.000 0.270 40 T C 0.981 175.755 174.700 0.123 0.000 1.088 40 T CA 1.204 63.400 62.100 0.159 0.000 1.127 40 T CB -0.048 68.930 68.868 0.184 0.000 0.883 40 T HN 0.573 nan 8.240 nan 0.000 0.493 41 Q N 0.821 120.685 119.800 0.107 0.000 2.360 41 Q HA 0.462 4.801 4.340 -0.003 0.000 0.202 41 Q C 0.779 176.829 176.000 0.082 0.000 0.915 41 Q CA -0.198 55.661 55.803 0.093 0.000 0.943 41 Q CB 0.157 28.939 28.738 0.073 0.000 1.064 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 1.890 124.756 122.820 0.077 0.000 2.520 42 A HA 0.252 4.570 4.320 -0.003 0.000 0.245 42 A C 0.436 178.032 177.584 0.020 0.000 1.072 42 A CA 0.309 52.374 52.037 0.047 0.000 0.761 42 A CB 0.082 19.110 19.000 0.048 0.000 1.004 42 A HN 0.234 nan 8.150 nan 0.000 0.499 43 T N 0.522 115.057 114.554 -0.033 0.000 2.900 43 T HA 0.717 5.065 4.350 -0.003 0.000 0.295 43 T C -0.931 173.692 174.700 -0.128 0.000 1.044 43 T CA -1.083 60.927 62.100 -0.151 0.000 0.995 43 T CB 1.590 70.344 68.868 -0.190 0.000 1.072 43 T HN 0.580 nan 8.240 nan 0.000 0.473 44 N N 0.994 119.587 118.700 -0.177 0.000 2.425 44 N HA 0.337 5.076 4.740 -0.003 0.000 0.289 44 N C -1.321 174.117 175.510 -0.120 0.000 1.074 44 N CA -0.744 52.243 53.050 -0.105 0.000 0.905 44 N CB 2.902 41.360 38.487 -0.048 0.000 1.586 44 N HN 0.575 nan 8.380 nan 0.000 0.490 45 R N 1.427 121.876 120.500 -0.084 0.000 2.340 45 R HA 0.275 4.614 4.340 -0.003 0.000 0.300 45 R C -0.179 176.100 176.300 -0.035 0.000 1.069 45 R CA -0.148 55.914 56.100 -0.063 0.000 0.984 45 R CB 0.181 30.455 30.300 -0.043 0.000 1.003 45 R HN 0.456 nan 8.270 nan 0.000 0.459 46 N N 0.886 119.571 118.700 -0.025 0.000 2.476 46 N HA 0.057 4.796 4.740 -0.003 0.000 0.275 46 N C 0.697 176.202 175.510 -0.009 0.000 1.190 46 N CA 0.205 53.250 53.050 -0.008 0.000 0.977 46 N CB 1.337 39.826 38.487 0.003 0.000 1.200 46 N HN 0.734 nan 8.380 nan 0.000 0.515 47 T N -2.273 112.279 114.554 -0.004 0.000 2.803 47 T HA -0.213 4.135 4.350 -0.003 0.000 0.269 47 T C 0.975 175.669 174.700 -0.010 0.000 1.052 47 T CA 1.444 63.540 62.100 -0.005 0.000 1.136 47 T CB -0.265 68.602 68.868 -0.002 0.000 0.864 47 T HN 0.623 nan 8.240 nan 0.000 0.467 48 D N 1.250 121.643 120.400 -0.012 0.000 2.363 48 D HA 0.182 4.821 4.640 -0.003 0.000 0.220 48 D C 1.717 178.000 176.300 -0.028 0.000 0.994 48 D CA 0.826 54.813 54.000 -0.021 0.000 0.890 48 D CB -0.768 40.016 40.800 -0.027 0.000 0.906 48 D HN 0.691 nan 8.370 nan 0.000 0.530 49 G N -0.047 108.740 108.800 -0.021 0.000 2.195 49 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.224 49 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.224 49 G C 0.449 175.341 174.900 -0.014 0.000 0.990 49 G CA 0.379 45.468 45.100 -0.019 0.000 0.639 49 G HN 0.818 nan 8.290 nan 0.000 0.514 50 S N -0.254 115.436 115.700 -0.016 0.000 2.608 50 S HA 0.717 5.186 4.470 -0.003 0.000 0.261 50 S C 0.057 174.662 174.600 0.009 0.000 1.314 50 S CA 0.809 59.011 58.200 0.004 0.000 0.992 50 S CB 1.870 65.066 63.200 -0.007 0.000 0.935 50 S HN 0.733 nan 8.310 nan 0.000 0.564 51 T N 1.228 115.806 114.554 0.040 0.000 2.900 51 T HA 0.497 4.846 4.350 -0.003 0.000 0.295 51 T C -1.605 173.021 174.700 -0.123 0.000 1.044 51 T CA -0.701 61.333 62.100 -0.110 0.000 0.995 51 T CB 1.476 70.203 68.868 -0.235 0.000 1.072 51 T HN 0.623 nan 8.240 nan 0.000 0.473 52 D N 1.270 121.535 120.400 -0.226 0.000 2.168 52 D HA 0.478 5.116 4.640 -0.003 0.000 0.246 52 D C -1.015 175.125 176.300 -0.267 0.000 1.050 52 D CA -0.028 53.927 54.000 -0.075 0.000 0.857 52 D CB 1.053 41.861 40.800 0.014 0.000 1.169 52 D HN 0.412 nan 8.370 nan 0.000 0.453 53 Y N 0.257 120.616 120.300 0.097 0.000 2.406 53 Y HA 0.534 5.090 4.550 0.010 0.000 0.340 53 Y C 1.016 176.967 175.900 0.084 0.000 0.975 53 Y CA -0.474 57.675 58.100 0.082 0.000 1.056 53 Y CB 2.191 40.696 38.460 0.074 0.000 1.210 53 Y HN 0.642 nan 8.280 nan 0.000 0.448 54 G N 1.590 110.514 108.800 0.206 0.000 2.660 54 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.215 54 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.215 54 G C 0.714 175.681 174.900 0.113 0.000 1.345 54 G CA -0.220 44.971 45.100 0.152 0.000 0.877 54 G HN 1.059 nan 8.290 nan 0.000 0.549 55 I N -1.985 118.632 120.570 0.079 0.000 2.335 55 I HA 0.113 4.281 4.170 -0.003 0.000 0.251 55 I C 2.011 178.149 176.117 0.036 0.000 1.129 55 I CA 1.776 63.105 61.300 0.049 0.000 1.402 55 I CB -0.299 37.689 38.000 -0.021 0.000 1.069 55 I HN 0.285 nan 8.210 nan 0.000 0.424 56 L N 0.825 122.088 121.223 0.067 0.000 2.910 56 L HA 0.255 4.593 4.340 -0.003 0.000 0.252 56 L C 0.037 177.104 176.870 0.330 0.000 1.195 56 L CA -0.162 54.749 54.840 0.118 0.000 1.003 56 L CB 0.064 42.158 42.059 0.060 0.000 1.328 56 L HN 0.224 nan 8.230 nan 0.000 0.540 57 Q N 1.048 120.985 119.800 0.229 0.000 2.439 57 Q HA -0.184 4.155 4.340 -0.003 0.000 0.325 57 Q C -0.161 175.994 176.000 0.259 0.000 1.372 57 Q CA 0.970 56.905 55.803 0.220 0.000 0.909 57 Q CB -1.631 27.221 28.738 0.189 0.000 1.167 57 Q HN 0.508 nan 8.270 nan 0.000 0.418 58 I N 1.794 122.527 120.570 0.272 0.000 2.496 58 I HA -0.025 4.143 4.170 -0.003 0.000 0.285 58 I C 1.053 177.372 176.117 0.335 0.000 1.080 58 I CA -0.197 61.251 61.300 0.248 0.000 1.404 58 I CB 0.591 38.709 38.000 0.197 0.000 1.403 58 I HN 0.264 nan 8.210 nan 0.000 0.539 59 N N 3.373 122.300 118.700 0.378 0.000 2.479 59 N HA 0.093 4.832 4.740 -0.003 0.000 0.285 59 N C 0.621 176.342 175.510 0.352 0.000 1.075 59 N CA -0.594 52.665 53.050 0.349 0.000 0.967 59 N CB 1.408 40.063 38.487 0.280 0.000 1.137 59 N HN 0.563 nan 8.380 nan 0.000 0.472 60 S N 1.594 117.460 115.700 0.277 0.000 2.555 60 S HA -0.102 4.367 4.470 -0.003 0.000 0.230 60 S C 1.623 176.220 174.600 -0.005 0.000 0.978 60 S CA -0.064 58.238 58.200 0.169 0.000 0.934 60 S CB -0.308 63.023 63.200 0.218 0.000 0.766 60 S HN 0.629 nan 8.310 nan 0.000 0.533 61 R N -0.080 120.376 120.500 -0.074 0.000 2.115 61 R HA -0.004 4.335 4.340 -0.003 0.000 0.230 61 R C 0.884 176.790 176.300 -0.656 0.000 1.111 61 R CA 1.419 57.303 56.100 -0.359 0.000 0.976 61 R CB -0.213 29.864 30.300 -0.372 0.000 0.870 61 R HN 0.674 nan 8.270 nan 0.000 0.445 62 W N -2.590 118.496 121.300 -0.357 0.000 3.097 62 W HA 0.139 4.796 4.660 -0.006 0.000 0.245 62 W C 1.348 177.438 176.519 -0.715 0.000 1.120 62 W CA -0.670 56.218 57.345 -0.761 0.000 1.468 62 W CB -0.138 28.446 29.460 -1.460 0.000 0.851 62 W HN -0.007 nan 8.180 nan 0.000 0.692 63 W N -0.392 121.029 121.300 0.202 0.000 2.842 63 W HA 0.252 4.906 4.660 -0.010 0.000 0.267 63 W C 0.730 177.285 176.519 0.060 0.000 1.219 63 W CA 0.008 57.428 57.345 0.125 0.000 1.458 63 W CB -0.053 29.467 29.460 0.100 0.000 1.006 63 W HN -0.320 nan 8.180 nan 0.000 0.603 64 c N -1.005 117.716 118.600 0.203 0.000 3.080 64 c HA 0.544 5.112 4.570 -0.003 0.000 0.307 64 c C -0.473 173.618 174.090 0.001 0.000 1.311 64 c CA -1.251 55.124 56.329 0.076 0.000 1.533 64 c CB 1.075 43.594 42.510 0.016 0.000 1.970 64 c HN 0.249 nan 8.230 nan 0.000 0.467 65 N N 1.031 119.707 118.700 -0.040 0.000 2.422 65 N HA 0.309 5.047 4.740 -0.003 0.000 0.266 65 N C -0.475 174.982 175.510 -0.088 0.000 1.007 65 N CA -0.009 53.010 53.050 -0.051 0.000 0.941 65 N CB 1.194 39.658 38.487 -0.038 0.000 1.115 65 N HN 0.923 nan 8.380 nan 0.000 0.492 66 D N 2.543 122.908 120.400 -0.059 0.000 2.469 66 D HA 0.166 4.804 4.640 -0.003 0.000 0.213 66 D C 1.123 177.420 176.300 -0.004 0.000 1.135 66 D CA 0.205 54.178 54.000 -0.044 0.000 0.834 66 D CB -0.065 40.750 40.800 0.026 0.000 1.009 66 D HN 0.773 nan 8.370 nan 0.000 0.507 67 G N 2.033 110.825 108.800 -0.014 0.000 2.189 67 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.267 67 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.267 67 G C 0.834 175.731 174.900 -0.005 0.000 0.975 67 G CA 0.524 45.617 45.100 -0.011 0.000 0.644 67 G HN 0.673 nan 8.290 nan 0.000 0.537 68 R N -1.024 119.479 120.500 0.006 0.000 2.615 68 R HA 0.440 4.778 4.340 -0.003 0.000 0.448 68 R C -0.424 175.875 176.300 -0.001 0.000 1.009 68 R CA 0.210 56.314 56.100 0.006 0.000 1.111 68 R CB -0.039 30.274 30.300 0.023 0.000 1.461 68 R HN 0.145 nan 8.270 nan 0.000 0.587 69 T N 2.492 117.035 114.554 -0.019 0.000 3.155 69 T HA 0.335 4.684 4.350 -0.003 0.000 0.384 69 T C -2.639 172.015 174.700 -0.078 0.000 1.351 69 T CA -1.521 60.552 62.100 -0.044 0.000 1.198 69 T CB 1.524 70.366 68.868 -0.043 0.000 1.106 69 T HN 0.020 nan 8.240 nan 0.000 0.564 70 P HA 0.216 nan 4.420 nan 0.000 0.262 70 P C 1.175 178.404 177.300 -0.119 0.000 1.182 70 P CA 1.069 64.121 63.100 -0.080 0.000 0.761 70 P CB 0.271 31.933 31.700 -0.063 0.000 0.795 71 G N 1.858 110.585 108.800 -0.122 0.000 2.184 71 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.264 71 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.264 71 G C 0.446 175.201 174.900 -0.241 0.000 0.975 71 G CA 0.344 45.351 45.100 -0.155 0.000 0.642 71 G HN 0.817 nan 8.290 nan 0.000 0.536 72 S N -0.244 115.309 115.700 -0.244 0.000 2.624 72 S HA 0.819 5.288 4.470 -0.003 0.000 0.263 72 S C 0.627 175.057 174.600 -0.284 0.000 1.287 72 S CA -0.417 57.575 58.200 -0.347 0.000 0.990 72 S CB 1.748 64.789 63.200 -0.266 0.000 0.950 72 S HN 0.495 nan 8.310 nan 0.000 0.561 73 R N 0.561 120.866 120.500 -0.325 0.000 2.875 73 R HA 0.483 4.821 4.340 -0.003 0.000 0.251 73 R C -0.726 175.519 176.300 -0.091 0.000 1.123 73 R CA -0.829 55.179 56.100 -0.152 0.000 1.064 73 R CB 0.131 30.404 30.300 -0.044 0.000 1.205 73 R HN 0.798 nan 8.270 nan 0.000 0.503 74 N N 1.005 119.689 118.700 -0.025 0.000 2.703 74 N HA 0.169 4.907 4.740 -0.003 0.000 0.283 74 N C 0.190 175.741 175.510 0.067 0.000 1.851 74 N CA -0.010 53.053 53.050 0.021 0.000 0.826 74 N CB 0.053 38.544 38.487 0.007 0.000 1.239 74 N HN 0.511 nan 8.380 nan 0.000 0.495 75 L N -0.698 120.582 121.223 0.094 0.000 2.291 75 L HA 0.007 4.345 4.340 -0.003 0.000 0.214 75 L C 1.415 178.421 176.870 0.228 0.000 1.120 75 L CA 0.704 55.630 54.840 0.144 0.000 0.799 75 L CB -0.094 42.019 42.059 0.090 0.000 0.925 75 L HN 0.431 nan 8.230 nan 0.000 0.446 76 c N 0.058 118.819 118.600 0.269 0.000 2.626 76 c HA 0.102 4.671 4.570 -0.003 0.000 0.266 76 c C 0.938 175.090 174.090 0.103 0.000 1.317 76 c CA -0.608 55.835 56.329 0.190 0.000 1.716 76 c CB -1.451 41.175 42.510 0.194 0.000 1.819 76 c HN 0.618 nan 8.230 nan 0.000 0.578 77 N N 1.630 120.382 118.700 0.086 0.000 2.714 77 N HA -0.186 4.553 4.740 -0.003 0.000 0.253 77 N C -0.599 174.929 175.510 0.030 0.000 1.024 77 N CA 1.505 54.583 53.050 0.048 0.000 0.726 77 N CB -1.460 37.051 38.487 0.041 0.000 0.908 77 N HN 0.767 nan 8.380 nan 0.000 0.542 78 I N -4.253 116.332 120.570 0.025 0.000 2.913 78 I HA 0.621 4.789 4.170 -0.003 0.000 0.302 78 I C -2.752 173.350 176.117 -0.025 0.000 1.246 78 I CA -2.348 58.952 61.300 0.001 0.000 1.010 78 I CB 2.913 40.914 38.000 0.002 0.000 1.259 78 I HN -0.295 nan 8.210 nan 0.000 0.434 79 P HA 0.138 nan 4.420 nan 0.000 0.271 79 P C 0.528 177.739 177.300 -0.149 0.000 1.216 79 P CA -0.148 62.901 63.100 -0.085 0.000 0.776 79 P CB 1.194 32.854 31.700 -0.067 0.000 0.881 80 c N 1.755 120.187 118.600 -0.279 0.000 2.410 80 c HA -0.134 4.435 4.570 -0.003 0.000 0.281 80 c C 2.939 176.757 174.090 -0.455 0.000 1.318 80 c CA 1.777 57.775 56.329 -0.552 0.000 1.776 80 c CB -1.894 39.852 42.510 -1.273 0.000 1.942 80 c HN 0.718 nan 8.230 nan 0.000 0.508 81 S N 1.869 117.405 115.700 -0.273 0.000 2.419 81 S HA -0.127 4.342 4.470 -0.003 0.000 0.235 81 S C 1.895 176.466 174.600 -0.047 0.000 1.019 81 S CA 1.350 59.488 58.200 -0.104 0.000 0.982 81 S CB -0.487 62.682 63.200 -0.051 0.000 0.789 81 S HN 0.654 nan 8.310 nan 0.000 0.490 82 A N 1.614 124.398 122.820 -0.060 0.000 2.070 82 A HA 0.224 4.542 4.320 -0.003 0.000 0.220 82 A C 2.092 179.669 177.584 -0.011 0.000 1.159 82 A CA 1.010 53.031 52.037 -0.028 0.000 0.656 82 A CB -0.723 18.259 19.000 -0.030 0.000 0.800 82 A HN 0.595 nan 8.150 nan 0.000 0.453 83 L N -0.792 120.425 121.223 -0.010 0.000 2.610 83 L HA 0.081 4.419 4.340 -0.003 0.000 0.232 83 L C 1.370 178.289 176.870 0.081 0.000 1.149 83 L CA 0.178 55.041 54.840 0.038 0.000 0.872 83 L CB -0.136 41.970 42.059 0.078 0.000 0.992 83 L HN 0.351 nan 8.230 nan 0.000 0.447 84 L N -1.863 119.406 121.223 0.077 0.000 2.693 84 L HA 0.162 4.501 4.340 -0.003 0.000 0.235 84 L C 1.299 178.214 176.870 0.076 0.000 1.127 84 L CA -0.157 54.743 54.840 0.100 0.000 0.914 84 L CB 0.249 42.380 42.059 0.119 0.000 1.193 84 L HN 0.068 nan 8.230 nan 0.000 0.502 85 S N 0.183 115.915 115.700 0.054 0.000 2.573 85 S HA -0.023 4.446 4.470 -0.003 0.000 0.277 85 S C 1.566 176.211 174.600 0.074 0.000 1.346 85 S CA 0.238 58.467 58.200 0.048 0.000 1.034 85 S CB 1.045 64.261 63.200 0.027 0.000 0.879 85 S HN 0.409 nan 8.310 nan 0.000 0.528 86 S N 1.869 117.607 115.700 0.064 0.000 2.447 86 S HA -0.068 4.401 4.470 -0.003 0.000 0.233 86 S C 0.480 175.160 174.600 0.134 0.000 1.006 86 S CA 0.551 58.799 58.200 0.081 0.000 0.957 86 S CB -0.324 62.879 63.200 0.006 0.000 0.773 86 S HN 0.797 nan 8.310 nan 0.000 0.507 87 D N 2.010 122.459 120.400 0.082 0.000 2.316 87 D HA 0.169 4.808 4.640 -0.003 0.000 0.245 87 D C 1.015 177.311 176.300 -0.006 0.000 1.171 87 D CA -0.676 53.363 54.000 0.065 0.000 0.856 87 D CB 0.776 41.601 40.800 0.042 0.000 1.090 87 D HN 0.464 nan 8.370 nan 0.000 0.476 88 I N 0.981 121.496 120.570 -0.093 0.000 3.564 88 I HA -0.011 4.158 4.170 -0.003 0.000 0.294 88 I C 1.163 177.049 176.117 -0.384 0.000 1.289 88 I CA -0.184 60.972 61.300 -0.239 0.000 1.325 88 I CB -0.192 37.599 38.000 -0.348 0.000 1.039 88 I HN 0.094 nan 8.210 nan 0.000 0.474 89 T N 1.967 116.295 114.554 -0.377 0.000 2.635 89 T HA -0.238 4.111 4.350 -0.003 0.000 0.267 89 T C 2.165 176.753 174.700 -0.186 0.000 1.040 89 T CA 2.183 64.097 62.100 -0.310 0.000 1.156 89 T CB -0.328 68.505 68.868 -0.059 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.430 90 A N 1.170 123.920 122.820 -0.116 0.000 1.902 90 A HA -0.099 4.220 4.320 -0.003 0.000 0.217 90 A C 2.647 180.175 177.584 -0.092 0.000 1.181 90 A CA 2.024 54.014 52.037 -0.078 0.000 0.623 90 A CB -0.922 18.053 19.000 -0.042 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.540 115.095 115.700 -0.108 0.000 2.368 91 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 91 S C 1.914 176.411 174.600 -0.172 0.000 1.030 91 S CA 1.442 59.582 58.200 -0.101 0.000 0.999 91 S CB -0.438 62.710 63.200 -0.088 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.898 122.652 119.914 -0.266 0.000 2.295 92 V HA -0.169 3.950 4.120 -0.003 0.000 0.246 92 V C 2.102 178.004 176.094 -0.321 0.000 1.049 92 V CA 1.624 63.710 62.300 -0.357 0.000 1.024 92 V CB -0.807 30.774 31.823 -0.404 0.000 0.648 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.603 117.962 118.700 -0.225 0.000 2.166 93 N HA -0.181 4.557 4.740 -0.003 0.000 0.186 93 N C 1.817 177.234 175.510 -0.155 0.000 1.019 93 N CA 1.755 54.698 53.050 -0.178 0.000 0.856 93 N CB -0.895 37.532 38.487 -0.099 0.000 0.993 93 N HN 0.552 nan 8.380 nan 0.000 0.426 94 c N 0.795 119.322 118.600 -0.122 0.000 2.466 94 c HA 0.193 4.762 4.570 -0.003 0.000 0.278 94 c C 2.751 176.734 174.090 -0.178 0.000 1.288 94 c CA 0.820 57.088 56.329 -0.102 0.000 1.722 94 c CB -1.214 41.273 42.510 -0.039 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.476 123.216 122.820 -0.133 0.000 1.940 95 A HA -0.223 4.096 4.320 -0.003 0.000 0.219 95 A C 2.172 179.711 177.584 -0.077 0.000 1.176 95 A CA 1.963 54.002 52.037 0.002 0.000 0.631 95 A CB -0.594 18.368 19.000 -0.062 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.211 120.000 120.400 -0.316 0.000 2.063 96 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 96 K C 2.067 178.637 176.600 -0.052 0.000 1.048 96 K CA 1.699 57.746 56.287 -0.400 0.000 0.928 96 K CB -0.167 31.892 32.500 -0.736 0.000 0.713 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 K N 0.653 120.994 120.400 -0.098 0.000 2.057 97 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 97 K C 2.139 178.629 176.600 -0.183 0.000 1.050 97 K CA 1.227 57.481 56.287 -0.056 0.000 0.935 97 K CB -0.146 32.341 32.500 -0.022 0.000 0.715 97 K HN 0.098 nan 8.250 nan 0.000 0.439 98 I N 0.529 120.814 120.570 -0.476 0.000 2.179 98 I HA -0.246 3.923 4.170 -0.003 0.000 0.242 98 I C 2.323 178.269 176.117 -0.283 0.000 1.088 98 I CA 0.927 61.764 61.300 -0.771 0.000 1.357 98 I CB -0.241 37.084 38.000 -1.126 0.000 1.051 98 I HN -0.026 nan 8.210 nan 0.000 0.409 99 V N -0.080 119.847 119.914 0.023 0.000 2.913 99 V HA -0.165 3.954 4.120 -0.003 0.000 0.260 99 V C 2.008 178.195 176.094 0.155 0.000 1.098 99 V CA 1.868 64.271 62.300 0.171 0.000 1.121 99 V CB -0.132 31.957 31.823 0.443 0.000 0.714 99 V HN 0.370 nan 8.190 nan 0.000 0.487 100 S N -0.633 115.152 115.700 0.140 0.000 2.575 100 S HA -0.012 4.456 4.470 -0.003 0.000 0.215 100 S C 1.339 175.983 174.600 0.073 0.000 0.966 100 S CA 0.629 58.906 58.200 0.128 0.000 0.911 100 S CB -0.009 63.286 63.200 0.158 0.000 0.780 100 S HN 0.744 nan 8.310 nan 0.000 0.514 101 D N 0.813 121.239 120.400 0.043 0.000 2.347 101 D HA 0.127 4.765 4.640 -0.003 0.000 0.215 101 D C 1.468 177.777 176.300 0.016 0.000 0.976 101 D CA 1.130 55.157 54.000 0.045 0.000 0.884 101 D CB 0.010 40.858 40.800 0.080 0.000 0.915 101 D HN 0.436 nan 8.370 nan 0.000 0.526 102 G N -0.434 108.379 108.800 0.021 0.000 3.006 102 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.195 102 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.195 102 G C 0.800 175.717 174.900 0.028 0.000 1.034 102 G CA -0.154 44.958 45.100 0.019 0.000 0.807 102 G HN 0.176 nan 8.290 nan 0.000 0.469 103 N N 1.874 120.584 118.700 0.017 0.000 2.214 103 N HA 0.387 5.125 4.740 -0.003 0.000 0.214 103 N C 1.514 177.049 175.510 0.042 0.000 1.132 103 N CA 1.282 54.352 53.050 0.033 0.000 0.856 103 N CB 0.891 39.389 38.487 0.019 0.000 1.020 103 N HN 1.151 nan 8.380 nan 0.000 0.509 104 G N 1.933 110.761 108.800 0.047 0.000 2.594 104 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.297 104 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.297 104 G C 0.833 175.597 174.900 -0.228 0.000 1.273 104 G CA 0.418 45.538 45.100 0.033 0.000 0.974 104 G HN 0.284 nan 8.290 nan 0.000 0.552 105 M N 1.613 120.780 119.600 -0.722 0.000 2.659 105 M HA 0.043 4.521 4.480 -0.003 0.000 0.243 105 M C 2.013 178.150 176.300 -0.272 0.000 1.111 105 M CA 0.432 55.168 55.300 -0.940 0.000 1.070 105 M CB -0.329 30.749 32.600 -2.536 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.075 119.779 118.700 0.007 0.000 2.443 106 N HA -0.090 4.649 4.740 -0.003 0.000 0.184 106 N C 1.660 177.245 175.510 0.124 0.000 1.037 106 N CA 1.100 54.309 53.050 0.264 0.000 0.896 106 N CB -0.042 38.583 38.487 0.230 0.000 0.959 106 N HN 0.358 nan 8.380 nan 0.000 0.442 107 A N 0.708 123.500 122.820 -0.047 0.000 1.978 107 A HA -0.135 4.183 4.320 -0.003 0.000 0.220 107 A C 0.760 178.178 177.584 -0.277 0.000 1.170 107 A CA 0.703 52.589 52.037 -0.251 0.000 0.636 107 A CB -0.335 18.316 19.000 -0.582 0.000 0.810 107 A HN 0.323 nan 8.150 nan 0.000 0.448 108 W N 0.075 121.375 121.300 0.000 0.000 2.367 108 W HA 0.349 5.006 4.660 -0.006 0.000 0.329 108 W C 1.120 177.721 176.519 0.137 0.000 1.066 108 W CA -0.660 56.719 57.345 0.058 0.000 1.435 108 W CB 0.829 30.303 29.460 0.023 0.000 1.296 108 W HN 0.081 nan 8.180 nan 0.000 0.401 109 V N 4.787 124.844 119.914 0.239 0.000 2.392 109 V HA -0.319 3.799 4.120 -0.003 0.000 0.249 109 V C 2.074 178.271 176.094 0.171 0.000 1.059 109 V CA 2.946 65.352 62.300 0.176 0.000 1.051 109 V CB -0.315 31.570 31.823 0.104 0.000 0.658 109 V HN 0.588 nan 8.190 nan 0.000 0.455 110 A N -1.279 121.660 122.820 0.198 0.000 1.972 110 A HA -0.255 4.064 4.320 -0.003 0.000 0.219 110 A C 1.917 179.590 177.584 0.149 0.000 1.169 110 A CA 1.792 53.910 52.037 0.135 0.000 0.635 110 A CB -0.995 18.099 19.000 0.157 0.000 0.810 110 A HN 0.875 nan 8.150 nan 0.000 0.446 111 W N 0.694 122.041 121.300 0.079 0.000 2.355 111 W HA -0.190 4.469 4.660 -0.001 0.000 0.309 111 W C 2.384 178.914 176.519 0.018 0.000 1.206 111 W CA 2.046 59.400 57.345 0.014 0.000 1.284 111 W CB -0.226 29.203 29.460 -0.052 0.000 1.145 111 W HN 0.295 nan 8.180 nan 0.000 0.502 112 R N 0.319 120.898 120.500 0.132 0.000 2.091 112 R HA -0.208 4.130 4.340 -0.003 0.000 0.238 112 R C 1.824 177.990 176.300 -0.225 0.000 1.136 112 R CA 2.079 58.105 56.100 -0.122 0.000 0.959 112 R CB -0.658 29.720 30.300 0.129 0.000 0.856 112 R HN 0.168 nan 8.270 nan 0.000 0.437 113 N N -0.037 118.590 118.700 -0.121 0.000 2.409 113 N HA -0.049 4.689 4.740 -0.003 0.000 0.179 113 N C 1.009 176.398 175.510 -0.201 0.000 1.032 113 N CA 1.004 53.972 53.050 -0.135 0.000 0.898 113 N CB 0.201 38.636 38.487 -0.086 0.000 0.971 113 N HN 0.331 nan 8.380 nan 0.000 0.441 114 R N -1.800 118.554 120.500 -0.243 0.000 2.517 114 R HA 0.327 4.665 4.340 -0.003 0.000 0.265 114 R C 0.938 177.138 176.300 -0.168 0.000 0.921 114 R CA 0.027 55.955 56.100 -0.288 0.000 1.054 114 R CB 0.540 30.497 30.300 -0.572 0.000 1.340 114 R HN 0.122 nan 8.270 nan 0.000 0.551 115 c N 0.431 118.854 118.600 -0.295 0.000 2.553 115 c HA 0.192 4.761 4.570 -0.003 0.000 0.447 115 c C 0.950 174.727 174.090 -0.521 0.000 1.351 115 c CA -0.469 55.680 56.329 -0.299 0.000 2.354 115 c CB 0.153 42.470 42.510 -0.322 0.000 2.905 115 c HN 0.254 nan 8.230 nan 0.000 0.554 116 K N 1.279 121.035 120.400 -1.074 0.000 2.491 116 K HA 0.280 4.598 4.320 -0.003 0.000 0.279 116 K C 1.185 177.560 176.600 -0.375 0.000 1.026 116 K CA 1.325 57.020 56.287 -0.987 0.000 1.070 116 K CB -0.218 31.557 32.500 -1.208 0.000 0.887 116 K HN 0.678 nan 8.250 nan 0.000 0.481 117 G N 2.424 111.118 108.800 -0.177 0.000 2.234 117 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.260 117 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.260 117 G C 0.280 175.158 174.900 -0.036 0.000 0.987 117 G CA 0.680 45.736 45.100 -0.074 0.000 0.625 117 G HN 0.861 nan 8.290 nan 0.000 0.532 118 T N -1.891 112.644 114.554 -0.032 0.000 2.810 118 T HA 0.504 4.853 4.350 -0.003 0.000 0.277 118 T C 0.169 174.910 174.700 0.069 0.000 0.973 118 T CA 0.397 62.512 62.100 0.024 0.000 0.949 118 T CB 1.644 70.548 68.868 0.059 0.000 1.075 118 T HN 0.103 nan 8.240 nan 0.000 0.537 119 D N 0.982 121.426 120.400 0.074 0.000 2.600 119 D HA 0.100 4.739 4.640 -0.003 0.000 0.226 119 D C 1.598 177.979 176.300 0.133 0.000 1.119 119 D CA -0.354 53.689 54.000 0.073 0.000 1.051 119 D CB -0.598 40.218 40.800 0.026 0.000 1.106 119 D HN 0.509 nan 8.370 nan 0.000 0.491 120 V N 1.464 121.501 119.914 0.206 0.000 2.720 120 V HA -0.248 3.871 4.120 -0.003 0.000 0.256 120 V C 2.068 178.356 176.094 0.322 0.000 1.082 120 V CA 1.701 64.221 62.300 0.367 0.000 1.101 120 V CB -0.963 31.046 31.823 0.310 0.000 0.693 120 V HN 0.441 nan 8.190 nan 0.000 0.479 121 Q N 2.439 122.345 119.800 0.177 0.000 2.291 121 Q HA 0.017 4.356 4.340 -0.003 0.000 0.206 121 Q C 1.992 178.043 176.000 0.084 0.000 0.976 121 Q CA 2.228 58.111 55.803 0.133 0.000 0.875 121 Q CB -0.881 27.909 28.738 0.086 0.000 0.927 121 Q HN 0.631 nan 8.270 nan 0.000 0.450 122 A N 0.111 122.935 122.820 0.007 0.000 1.978 122 A HA -0.150 4.169 4.320 -0.003 0.000 0.220 122 A C 1.581 179.048 177.584 -0.196 0.000 1.170 122 A CA 1.282 53.231 52.037 -0.146 0.000 0.636 122 A CB -1.213 17.618 19.000 -0.282 0.000 0.810 122 A HN 0.697 nan 8.150 nan 0.000 0.448 123 W N 0.019 121.353 121.300 0.057 0.000 2.465 123 W HA 0.039 4.698 4.660 -0.001 0.000 0.268 123 W C 1.697 178.245 176.519 0.049 0.000 1.242 123 W CA 0.968 58.351 57.345 0.064 0.000 1.248 123 W CB -0.154 29.354 29.460 0.079 0.000 1.118 123 W HN 0.525 nan 8.180 nan 0.000 0.587 124 I N -2.381 118.312 120.570 0.206 0.000 4.081 124 I HA 0.341 4.509 4.170 -0.003 0.000 0.333 124 I C 0.978 177.136 176.117 0.069 0.000 1.413 124 I CA -0.620 60.758 61.300 0.130 0.000 1.110 124 I CB -0.310 37.765 38.000 0.125 0.000 1.082 124 I HN -0.332 nan 8.210 nan 0.000 0.402 125 R N 2.166 122.690 120.500 0.040 0.000 2.522 125 R HA 0.292 4.630 4.340 -0.003 0.000 0.284 125 R C 1.337 177.643 176.300 0.010 0.000 1.032 125 R CA 1.603 57.709 56.100 0.011 0.000 1.049 125 R CB 0.290 30.576 30.300 -0.023 0.000 0.956 125 R HN 0.589 nan 8.270 nan 0.000 0.422 126 G N 2.649 111.455 108.800 0.010 0.000 2.253 126 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.251 126 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.251 126 G C 0.095 175.003 174.900 0.015 0.000 0.998 126 G CA 0.113 45.218 45.100 0.009 0.000 0.621 126 G HN 0.691 nan 8.290 nan 0.000 0.524 127 c N 1.727 120.341 118.600 0.022 0.000 2.637 127 c HA 0.543 5.111 4.570 -0.003 0.000 0.418 127 c C 1.288 175.389 174.090 0.019 0.000 1.319 127 c CA -0.583 55.759 56.329 0.022 0.000 1.949 127 c CB 0.378 42.906 42.510 0.030 0.000 2.639 127 c HN 0.511 nan 8.230 nan 0.000 0.594 128 R N 2.924 123.433 120.500 0.015 0.000 2.288 128 R HA 0.514 4.853 4.340 -0.003 0.000 0.330 128 R C -0.700 175.608 176.300 0.012 0.000 1.069 128 R CA 0.181 56.288 56.100 0.012 0.000 0.941 128 R CB 0.025 30.331 30.300 0.009 0.000 0.998 128 R HN 0.701 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502