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 1t1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.091 176.300 -0.348 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 1 M CB 0.000 32.459 32.600 -0.234 0.000 1.302 2 E N 2.828 122.856 120.200 -0.286 0.000 2.324 2 E HA 0.158 4.512 4.350 0.006 0.000 0.271 2 E C -0.816 175.590 176.600 -0.324 0.000 1.028 2 E CA 0.175 56.439 56.400 -0.226 0.000 0.890 2 E CB 0.278 29.876 29.700 -0.169 0.000 1.004 2 E HN 0.653 nan 8.360 nan 0.000 0.431 3 H N 0.984 120.023 119.070 -0.052 0.000 2.908 3 H HA 0.288 4.848 4.556 0.006 0.000 0.269 3 H C -0.594 174.720 175.328 -0.023 0.000 1.303 3 H CA -0.304 55.725 56.048 -0.032 0.000 1.341 3 H CB 0.214 29.964 29.762 -0.019 0.000 1.519 3 H HN 0.020 nan 8.280 nan 0.000 0.505 4 V N 1.802 121.736 119.914 0.034 0.000 2.577 4 V HA 0.593 4.716 4.120 0.006 0.000 0.303 4 V C 0.178 176.388 176.094 0.193 0.000 1.042 4 V CA -1.156 61.182 62.300 0.064 0.000 0.872 4 V CB 1.666 33.491 31.823 0.003 0.000 0.998 4 V HN 0.769 nan 8.190 nan 0.000 0.423 5 A N 3.891 126.787 122.820 0.126 0.000 2.327 5 A HA 0.716 5.040 4.320 0.006 0.000 0.283 5 A C -0.525 177.062 177.584 0.005 0.000 1.127 5 A CA -0.362 51.754 52.037 0.131 0.000 0.810 5 A CB 0.320 19.357 19.000 0.062 0.000 1.066 5 A HN 0.847 nan 8.150 nan 0.000 0.492 6 F N 2.413 122.213 119.950 -0.249 0.000 2.602 6 F HA 0.369 4.902 4.527 0.010 0.000 0.385 6 F C 1.434 177.011 175.800 -0.372 0.000 1.063 6 F CA 1.624 59.231 58.000 -0.655 0.000 1.233 6 F CB 0.333 38.996 39.000 -0.562 0.000 1.067 6 F HN 1.180 nan 8.300 nan 0.000 0.564 7 G N 3.010 111.372 108.800 -0.731 0.000 2.141 7 G HA2 -0.266 3.697 3.960 0.006 0.000 0.242 7 G HA3 -0.266 3.697 3.960 0.006 0.000 0.242 7 G C 0.317 175.072 174.900 -0.242 0.000 0.982 7 G CA 0.103 44.918 45.100 -0.476 0.000 0.662 7 G HN 0.830 nan 8.290 nan 0.000 0.527 8 S N -0.064 115.501 115.700 -0.225 0.000 2.552 8 S HA 0.279 4.753 4.470 0.006 0.000 0.289 8 S C 1.394 175.945 174.600 -0.081 0.000 1.304 8 S CA 0.334 58.460 58.200 -0.123 0.000 1.063 8 S CB 1.189 64.324 63.200 -0.108 0.000 0.848 8 S HN 0.419 nan 8.310 nan 0.000 0.499 9 E N 1.567 121.739 120.200 -0.045 0.000 2.204 9 E HA -0.099 4.255 4.350 0.006 0.000 0.195 9 E C 0.402 177.000 176.600 -0.004 0.000 0.990 9 E CA 1.175 57.566 56.400 -0.014 0.000 0.821 9 E CB 0.136 29.830 29.700 -0.011 0.000 0.750 9 E HN 0.515 nan 8.360 nan 0.000 0.477 10 D N -0.673 119.715 120.400 -0.020 0.000 2.559 10 D HA 0.084 4.727 4.640 0.006 0.000 0.234 10 D C 1.350 177.631 176.300 -0.031 0.000 1.226 10 D CA -0.121 53.873 54.000 -0.010 0.000 0.830 10 D CB 0.192 40.988 40.800 -0.006 0.000 1.028 10 D HN 0.210 nan 8.370 nan 0.000 0.492 11 I N 1.772 122.298 120.570 -0.075 0.000 2.248 11 I HA -0.296 3.877 4.170 0.006 0.000 0.248 11 I C 2.500 178.551 176.117 -0.110 0.000 1.107 11 I CA 1.511 62.715 61.300 -0.161 0.000 1.373 11 I CB 0.228 38.019 38.000 -0.348 0.000 1.055 11 I HN -0.002 nan 8.210 nan 0.000 0.418 12 E N 0.604 120.803 120.200 -0.000 0.000 2.153 12 E HA -0.261 4.093 4.350 0.006 0.000 0.194 12 E C 1.492 178.159 176.600 0.112 0.000 0.988 12 E CA 1.680 58.153 56.400 0.122 0.000 0.811 12 E CB -0.772 29.048 29.700 0.200 0.000 0.746 12 E HN 0.563 nan 8.360 nan 0.000 0.466 13 N N 0.762 119.495 118.700 0.055 0.000 2.106 13 N HA -0.072 4.672 4.740 0.006 0.000 0.188 13 N C 1.807 177.336 175.510 0.031 0.000 1.029 13 N CA 2.259 55.337 53.050 0.046 0.000 0.848 13 N CB -0.613 37.890 38.487 0.027 0.000 1.007 13 N HN 0.188 nan 8.380 nan 0.000 0.423 14 T N 0.618 115.170 114.554 -0.003 0.000 2.777 14 T HA -0.026 4.327 4.350 0.006 0.000 0.266 14 T C 1.492 176.180 174.700 -0.020 0.000 1.040 14 T CA 0.743 62.831 62.100 -0.019 0.000 1.141 14 T CB -0.203 68.637 68.868 -0.047 0.000 0.868 14 T HN 0.024 nan 8.240 nan 0.000 0.444 15 L N 0.922 122.117 121.223 -0.046 0.000 2.552 15 L HA 0.317 4.661 4.340 0.006 0.000 0.227 15 L C 2.459 179.420 176.870 0.151 0.000 1.146 15 L CA 0.319 55.136 54.840 -0.039 0.000 0.858 15 L CB -0.884 40.980 42.059 -0.324 0.000 0.969 15 L HN 0.198 nan 8.230 nan 0.000 0.451 16 A N 0.256 123.167 122.820 0.152 0.000 2.067 16 A HA -0.186 4.137 4.320 0.006 0.000 0.219 16 A C 2.195 179.849 177.584 0.116 0.000 1.158 16 A CA 1.551 53.689 52.037 0.169 0.000 0.661 16 A CB -0.397 18.677 19.000 0.123 0.000 0.801 16 A HN 0.565 nan 8.150 nan 0.000 0.452 17 K N -1.210 119.237 120.400 0.079 0.000 2.367 17 K HA 0.251 4.574 4.320 0.006 0.000 0.194 17 K C 0.222 176.854 176.600 0.054 0.000 1.027 17 K CA -0.078 56.242 56.287 0.055 0.000 1.075 17 K CB 0.021 32.541 32.500 0.034 0.000 0.845 17 K HN 0.407 nan 8.250 nan 0.000 0.529 18 M N 2.328 121.970 119.600 0.070 0.000 2.180 18 M HA 0.198 4.681 4.480 0.006 0.000 0.358 18 M C -0.713 175.639 176.300 0.088 0.000 1.233 18 M CA -0.350 54.986 55.300 0.060 0.000 1.114 18 M CB 1.226 33.848 32.600 0.037 0.000 1.594 18 M HN -0.024 nan 8.290 nan 0.000 0.467 19 D N 1.242 121.679 120.400 0.062 0.000 2.451 19 D HA 0.088 4.731 4.640 0.006 0.000 0.259 19 D C 0.660 177.001 176.300 0.069 0.000 1.201 19 D CA -0.048 53.990 54.000 0.064 0.000 1.028 19 D CB 0.853 41.678 40.800 0.043 0.000 1.095 19 D HN 0.613 nan 8.370 nan 0.000 0.539 20 D N -1.132 119.308 120.400 0.066 0.000 2.149 20 D HA -0.101 4.543 4.640 0.006 0.000 0.198 20 D C 1.834 178.163 176.300 0.049 0.000 0.990 20 D CA 1.134 55.176 54.000 0.069 0.000 0.839 20 D CB -0.319 40.518 40.800 0.062 0.000 0.948 20 D HN 0.403 nan 8.370 nan 0.000 0.460 21 G N 0.038 108.858 108.800 0.034 0.000 2.408 21 G HA2 -0.272 3.691 3.960 0.006 0.000 0.217 21 G HA3 -0.272 3.691 3.960 0.006 0.000 0.217 21 G C 1.649 176.552 174.900 0.005 0.000 1.150 21 G CA 0.404 45.516 45.100 0.019 0.000 0.776 21 G HN 0.260 nan 8.290 nan 0.000 0.542 22 Q N -0.524 119.279 119.800 0.006 0.000 2.245 22 Q HA 0.231 4.574 4.340 0.006 0.000 0.201 22 Q C 2.539 178.517 176.000 -0.037 0.000 0.955 22 Q CA 0.168 55.962 55.803 -0.015 0.000 0.870 22 Q CB -0.107 28.627 28.738 -0.007 0.000 0.945 22 Q HN 0.390 nan 8.270 nan 0.000 0.461 23 L N 0.729 121.948 121.223 -0.008 0.000 2.131 23 L HA -0.201 4.143 4.340 0.006 0.000 0.210 23 L C 1.133 177.966 176.870 -0.061 0.000 1.092 23 L CA 0.853 55.678 54.840 -0.024 0.000 0.759 23 L CB -0.192 41.905 42.059 0.063 0.000 0.903 23 L HN 0.212 nan 8.230 nan 0.000 0.435 24 D N -0.222 120.159 120.400 -0.032 0.000 2.378 24 D HA -0.062 4.582 4.640 0.006 0.000 0.227 24 D C 1.676 177.930 176.300 -0.076 0.000 1.012 24 D CA 0.769 54.747 54.000 -0.037 0.000 0.905 24 D CB 0.099 40.895 40.800 -0.006 0.000 0.895 24 D HN 0.311 nan 8.370 nan 0.000 0.532 25 G N -0.401 108.333 108.800 -0.110 0.000 3.393 25 G HA2 0.207 4.170 3.960 0.006 0.000 0.255 25 G HA3 0.207 4.170 3.960 0.006 0.000 0.255 25 G C 0.516 175.279 174.900 -0.228 0.000 1.097 25 G CA -0.296 44.720 45.100 -0.140 0.000 0.780 25 G HN 0.142 nan 8.290 nan 0.000 0.540 26 L N 0.610 121.654 121.223 -0.299 0.000 2.436 26 L HA 0.370 4.713 4.340 0.006 0.000 0.265 26 L C 1.759 178.355 176.870 -0.457 0.000 1.168 26 L CA -0.541 53.989 54.840 -0.517 0.000 0.815 26 L CB 1.465 43.048 42.059 -0.792 0.000 1.109 26 L HN 0.111 nan 8.230 nan 0.000 0.462 27 A N 2.737 125.267 122.820 -0.483 0.000 2.208 27 A HA 0.136 4.460 4.320 0.006 0.000 0.209 27 A C 0.234 177.803 177.584 -0.025 0.000 1.161 27 A CA 0.486 52.419 52.037 -0.174 0.000 0.782 27 A CB -0.430 18.555 19.000 -0.025 0.000 0.816 27 A HN 0.579 nan 8.150 nan 0.000 0.477 28 F N -3.754 116.204 119.950 0.013 0.000 2.650 28 F HA 0.740 5.270 4.527 0.005 0.000 0.320 28 F C 0.386 176.237 175.800 0.086 0.000 1.091 28 F CA -1.628 56.412 58.000 0.067 0.000 0.962 28 F CB 0.403 39.515 39.000 0.187 0.000 1.363 28 F HN -0.034 nan 8.300 nan 0.000 0.482 29 G N 0.167 109.198 108.800 0.386 0.000 2.398 29 G HA2 0.505 4.468 3.960 0.006 0.000 0.246 29 G HA3 0.505 4.468 3.960 0.006 0.000 0.246 29 G C -1.147 173.994 174.900 0.401 0.000 1.289 29 G CA -0.005 45.249 45.100 0.256 0.000 0.869 29 G HN 1.175 nan 8.290 nan 0.000 0.543 30 A N 2.480 125.421 122.820 0.202 0.000 2.402 30 A HA 0.682 5.005 4.320 0.006 0.000 0.291 30 A C -0.594 177.044 177.584 0.090 0.000 1.051 30 A CA -0.540 51.667 52.037 0.284 0.000 0.716 30 A CB 1.013 20.225 19.000 0.353 0.000 1.223 30 A HN 0.662 nan 8.150 nan 0.000 0.425 31 I N 1.497 122.091 120.570 0.040 0.000 2.465 31 I HA 0.439 4.612 4.170 0.006 0.000 0.291 31 I C -0.055 176.064 176.117 0.003 0.000 1.014 31 I CA -0.438 60.824 61.300 -0.062 0.000 1.093 31 I CB 2.207 40.031 38.000 -0.294 0.000 1.267 31 I HN 0.777 nan 8.210 nan 0.000 0.431 32 Q N 6.756 126.511 119.800 -0.075 0.000 2.333 32 Q HA 0.633 4.977 4.340 0.006 0.000 0.265 32 Q C -1.799 174.069 176.000 -0.220 0.000 0.989 32 Q CA -0.616 54.978 55.803 -0.348 0.000 0.842 32 Q CB 1.567 29.888 28.738 -0.694 0.000 1.262 32 Q HN 0.630 nan 8.270 nan 0.000 0.451 33 L N 3.220 124.346 121.223 -0.162 0.000 2.331 33 L HA 0.450 4.794 4.340 0.006 0.000 0.275 33 L C -0.010 176.934 176.870 0.122 0.000 1.022 33 L CA -1.131 53.693 54.840 -0.027 0.000 0.812 33 L CB 1.397 43.447 42.059 -0.015 0.000 1.257 33 L HN 0.789 nan 8.230 nan 0.000 0.435 34 D N 1.089 121.573 120.400 0.141 0.000 2.433 34 D HA 0.110 4.753 4.640 0.006 0.000 0.255 34 D C 1.249 177.793 176.300 0.406 0.000 1.226 34 D CA -0.241 53.885 54.000 0.210 0.000 1.015 34 D CB 0.751 41.619 40.800 0.114 0.000 1.091 34 D HN 0.549 nan 8.370 nan 0.000 0.527 35 G N -1.004 108.015 108.800 0.365 0.000 2.462 35 G HA2 -0.228 3.735 3.960 0.006 0.000 0.220 35 G HA3 -0.228 3.735 3.960 0.006 0.000 0.220 35 G C 0.819 175.903 174.900 0.306 0.000 1.121 35 G CA 0.602 45.894 45.100 0.320 0.000 0.758 35 G HN 0.579 nan 8.290 nan 0.000 0.559 36 D N -0.127 120.441 120.400 0.280 0.000 2.349 36 D HA 0.188 4.831 4.640 0.006 0.000 0.214 36 D C 1.884 178.374 176.300 0.316 0.000 1.063 36 D CA 0.813 54.975 54.000 0.269 0.000 0.847 36 D CB 0.455 41.353 40.800 0.164 0.000 0.933 36 D HN 0.407 nan 8.370 nan 0.000 0.513 37 G N 1.307 110.300 108.800 0.322 0.000 2.179 37 G HA2 -0.221 3.742 3.960 0.006 0.000 0.220 37 G HA3 -0.221 3.742 3.960 0.006 0.000 0.220 37 G C 0.159 175.077 174.900 0.030 0.000 0.990 37 G CA -0.560 44.647 45.100 0.178 0.000 0.646 37 G HN 0.163 nan 8.290 nan 0.000 0.517 38 N N 0.614 119.351 118.700 0.063 0.000 2.530 38 N HA 0.348 5.091 4.740 0.006 0.000 0.273 38 N C 0.597 176.095 175.510 -0.019 0.000 1.173 38 N CA 0.088 53.146 53.050 0.014 0.000 0.967 38 N CB 0.960 39.464 38.487 0.029 0.000 1.109 38 N HN 0.329 nan 8.380 nan 0.000 0.453 39 I N 2.784 123.333 120.570 -0.035 0.000 2.379 39 I HA 0.007 4.180 4.170 0.006 0.000 0.290 39 I C 1.377 177.483 176.117 -0.019 0.000 1.063 39 I CA -0.115 61.163 61.300 -0.037 0.000 1.351 39 I CB 0.523 38.521 38.000 -0.004 0.000 1.410 39 I HN 0.361 nan 8.210 nan 0.000 0.505 40 L N 4.988 126.192 121.223 -0.032 0.000 2.425 40 L HA 0.214 4.558 4.340 0.006 0.000 0.215 40 L C 0.548 177.417 176.870 -0.002 0.000 1.065 40 L CA 0.360 55.182 54.840 -0.030 0.000 0.842 40 L CB -0.164 41.852 42.059 -0.071 0.000 1.033 40 L HN 0.597 nan 8.230 nan 0.000 0.474 41 Q N -0.763 119.048 119.800 0.019 0.000 2.416 41 Q HA 0.422 4.766 4.340 0.006 0.000 0.281 41 Q C -1.875 174.235 176.000 0.184 0.000 1.067 41 Q CA -0.512 55.349 55.803 0.097 0.000 0.809 41 Q CB 3.211 32.017 28.738 0.112 0.000 1.418 41 Q HN -0.011 nan 8.270 nan 0.000 0.411 42 Y N 2.322 122.654 120.300 0.053 0.000 2.287 42 Y HA 0.184 4.737 4.550 0.004 0.000 0.321 42 Y C -0.980 174.962 175.900 0.070 0.000 1.173 42 Y CA -0.809 57.324 58.100 0.055 0.000 1.124 42 Y CB 0.884 39.359 38.460 0.024 0.000 1.201 42 Y HN 0.773 nan 8.280 nan 0.000 0.421 43 N N 3.056 121.772 118.700 0.027 0.000 2.448 43 N HA 0.459 5.203 4.740 0.006 0.000 0.274 43 N C 0.746 176.298 175.510 0.070 0.000 1.239 43 N CA 0.127 53.214 53.050 0.062 0.000 0.982 43 N CB 1.172 39.671 38.487 0.019 0.000 1.199 43 N HN 0.597 nan 8.380 nan 0.000 0.576 44 A N -0.030 122.824 122.820 0.056 0.000 1.930 44 A HA 0.091 4.414 4.320 0.006 0.000 0.217 44 A C 2.152 179.766 177.584 0.050 0.000 1.175 44 A CA 1.971 54.047 52.037 0.065 0.000 0.627 44 A CB -1.380 17.641 19.000 0.035 0.000 0.815 44 A HN 0.877 nan 8.150 nan 0.000 0.443 45 A N -0.887 121.940 122.820 0.012 0.000 1.933 45 A HA -0.191 4.132 4.320 0.006 0.000 0.218 45 A C 2.126 179.738 177.584 0.047 0.000 1.175 45 A CA 2.072 54.121 52.037 0.020 0.000 0.628 45 A CB -0.448 18.547 19.000 -0.008 0.000 0.814 45 A HN 0.531 nan 8.150 nan 0.000 0.444 46 Q N -0.117 119.685 119.800 0.004 0.000 2.119 46 Q HA -0.015 4.329 4.340 0.006 0.000 0.201 46 Q C 1.907 177.978 176.000 0.117 0.000 0.972 46 Q CA 1.961 57.741 55.803 -0.040 0.000 0.847 46 Q CB -0.882 27.588 28.738 -0.447 0.000 0.903 46 Q HN 0.494 nan 8.270 nan 0.000 0.433 47 G N -0.109 108.820 108.800 0.215 0.000 2.422 47 G HA2 -0.224 3.740 3.960 0.006 0.000 0.218 47 G HA3 -0.224 3.740 3.960 0.006 0.000 0.218 47 G C 1.063 176.065 174.900 0.169 0.000 1.140 47 G CA 0.783 46.057 45.100 0.290 0.000 0.775 47 G HN 0.325 nan 8.290 nan 0.000 0.545 48 D N 0.800 121.272 120.400 0.120 0.000 2.104 48 D HA -0.093 4.551 4.640 0.006 0.000 0.194 48 D C 2.551 178.911 176.300 0.100 0.000 0.994 48 D CA 0.654 54.707 54.000 0.088 0.000 0.830 48 D CB -0.158 40.679 40.800 0.062 0.000 0.959 48 D HN 0.364 nan 8.370 nan 0.000 0.452 49 I N 0.489 121.132 120.570 0.122 0.000 2.252 49 I HA -0.197 3.976 4.170 0.006 0.000 0.245 49 I C 2.330 178.563 176.117 0.192 0.000 1.102 49 I CA 1.543 62.929 61.300 0.143 0.000 1.385 49 I CB -0.277 37.818 38.000 0.159 0.000 1.064 49 I HN 0.096 nan 8.210 nan 0.000 0.414 50 T N -2.901 111.789 114.554 0.226 0.000 3.037 50 T HA 0.285 4.639 4.350 0.006 0.000 0.251 50 T C 1.626 176.415 174.700 0.149 0.000 1.079 50 T CA 0.559 62.798 62.100 0.231 0.000 1.067 50 T CB 0.702 69.744 68.868 0.291 0.000 0.948 50 T HN 0.488 nan 8.240 nan 0.000 0.496 51 G N 1.833 110.713 108.800 0.132 0.000 2.179 51 G HA2 -0.229 3.734 3.960 0.006 0.000 0.260 51 G HA3 -0.229 3.734 3.960 0.006 0.000 0.260 51 G C 0.195 175.134 174.900 0.064 0.000 0.977 51 G CA -0.231 44.917 45.100 0.081 0.000 0.641 51 G HN 0.595 nan 8.290 nan 0.000 0.533 52 R N 1.089 121.645 120.500 0.094 0.000 2.490 52 R HA 0.316 4.659 4.340 0.006 0.000 0.280 52 R C -0.250 176.059 176.300 0.016 0.000 1.077 52 R CA -0.797 55.312 56.100 0.015 0.000 1.065 52 R CB 0.448 30.707 30.300 -0.069 0.000 1.003 52 R HN 0.304 nan 8.270 nan 0.000 0.470 53 D N 3.881 124.254 120.400 -0.044 0.000 2.352 53 D HA 0.100 4.743 4.640 0.006 0.000 0.245 53 D C -1.534 174.713 176.300 -0.088 0.000 1.224 53 D CA -1.854 52.127 54.000 -0.032 0.000 0.879 53 D CB 1.221 42.001 40.800 -0.033 0.000 1.057 53 D HN 0.104 nan 8.370 nan 0.000 0.491 54 P HA -0.168 nan 4.420 nan 0.000 0.216 54 P C 1.046 178.309 177.300 -0.063 0.000 1.154 54 P CA 1.350 64.443 63.100 -0.012 0.000 0.865 54 P CB 0.391 32.214 31.700 0.204 0.000 0.789 55 K N -0.726 119.659 120.400 -0.025 0.000 2.211 55 K HA -0.105 4.218 4.320 0.006 0.000 0.203 55 K C 2.144 178.708 176.600 -0.059 0.000 1.050 55 K CA 1.119 57.390 56.287 -0.026 0.000 0.945 55 K CB -0.290 32.204 32.500 -0.009 0.000 0.732 55 K HN 0.249 nan 8.250 nan 0.000 0.451 56 Q N -0.460 119.287 119.800 -0.087 0.000 2.389 56 Q HA -0.032 4.312 4.340 0.006 0.000 0.204 56 Q C 1.577 177.500 176.000 -0.129 0.000 0.944 56 Q CA 1.001 56.749 55.803 -0.091 0.000 0.908 56 Q CB 0.517 29.206 28.738 -0.082 0.000 1.002 56 Q HN 0.282 nan 8.270 nan 0.000 0.493 57 V N -2.808 116.982 119.914 -0.207 0.000 3.565 57 V HA 0.132 4.255 4.120 0.006 0.000 0.260 57 V C 0.963 176.963 176.094 -0.156 0.000 1.231 57 V CA -0.210 61.946 62.300 -0.239 0.000 1.100 57 V CB -0.034 31.500 31.823 -0.482 0.000 0.807 57 V HN 0.059 nan 8.190 nan 0.000 0.454 58 I N 2.935 123.440 120.570 -0.110 0.000 2.741 58 I HA 0.355 4.529 4.170 0.006 0.000 0.288 58 I C 1.582 177.674 176.117 -0.041 0.000 1.192 58 I CA 1.865 63.138 61.300 -0.046 0.000 1.426 58 I CB -0.277 37.715 38.000 -0.015 0.000 1.367 58 I HN 0.554 nan 8.210 nan 0.000 0.563 59 G N 6.120 114.902 108.800 -0.029 0.000 2.254 59 G HA2 -0.214 3.749 3.960 0.006 0.000 0.225 59 G HA3 -0.214 3.749 3.960 0.006 0.000 0.225 59 G C 0.499 175.383 174.900 -0.027 0.000 1.003 59 G CA -0.413 44.673 45.100 -0.023 0.000 0.622 59 G HN 0.532 nan 8.290 nan 0.000 0.507 60 K N 0.858 121.233 120.400 -0.042 0.000 2.126 60 K HA 0.312 4.635 4.320 0.006 0.000 0.257 60 K C -0.079 176.496 176.600 -0.042 0.000 1.007 60 K CA -0.596 55.663 56.287 -0.047 0.000 0.928 60 K CB 0.551 33.010 32.500 -0.068 0.000 1.013 60 K HN 0.190 nan 8.250 nan 0.000 0.473 61 N N 1.997 120.667 118.700 -0.050 0.000 2.422 61 N HA -0.012 4.731 4.740 0.006 0.000 0.264 61 N C 0.418 175.855 175.510 -0.123 0.000 1.063 61 N CA 0.023 53.040 53.050 -0.056 0.000 0.959 61 N CB 0.472 38.939 38.487 -0.034 0.000 1.087 61 N HN 0.459 nan 8.380 nan 0.000 0.483 62 F N 4.484 124.193 119.950 -0.402 0.000 2.102 62 F HA -0.098 4.431 4.527 0.004 0.000 0.298 62 F C 1.160 176.513 175.800 -0.745 0.000 1.105 62 F CA 1.569 59.181 58.000 -0.647 0.000 1.239 62 F CB -0.176 38.239 39.000 -0.974 0.000 0.991 62 F HN 0.523 nan 8.300 nan 0.000 0.474 63 F N 0.096 119.784 119.950 -0.436 0.000 2.367 63 F HA 0.043 4.572 4.527 0.003 0.000 0.298 63 F C 2.395 177.893 175.800 -0.505 0.000 1.094 63 F CA 1.114 58.710 58.000 -0.673 0.000 1.409 63 F CB -0.725 37.629 39.000 -1.078 0.000 1.064 63 F HN -0.100 nan 8.300 nan 0.000 0.528 64 K N -0.072 120.207 120.400 -0.202 0.000 2.168 64 K HA -0.055 4.269 4.320 0.006 0.000 0.201 64 K C 1.101 177.591 176.600 -0.184 0.000 1.049 64 K CA 1.284 57.477 56.287 -0.156 0.000 0.974 64 K CB 0.104 32.557 32.500 -0.079 0.000 0.792 64 K HN 0.052 nan 8.250 nan 0.000 0.463 65 D N -0.296 119.994 120.400 -0.184 0.000 2.490 65 D HA -0.021 4.622 4.640 0.006 0.000 0.244 65 D C 1.886 178.089 176.300 -0.161 0.000 0.979 65 D CA 0.755 54.669 54.000 -0.143 0.000 0.924 65 D CB 0.328 41.069 40.800 -0.099 0.000 1.075 65 D HN 0.003 nan 8.370 nan 0.000 0.488 66 V N 0.519 120.292 119.914 -0.234 0.000 2.795 66 V HA 0.254 4.377 4.120 0.006 0.000 0.243 66 V C 1.115 177.013 176.094 -0.328 0.000 1.069 66 V CA 0.993 63.165 62.300 -0.213 0.000 1.089 66 V CB 0.171 31.891 31.823 -0.171 0.000 0.756 66 V HN 0.167 nan 8.190 nan 0.000 0.471 67 A N 0.561 122.983 122.820 -0.663 0.000 3.297 67 A HA 0.516 4.839 4.320 0.006 0.000 0.304 67 A C -1.529 175.618 177.584 -0.728 0.000 0.963 67 A CA -0.844 50.700 52.037 -0.822 0.000 0.935 67 A CB 0.191 18.258 19.000 -1.555 0.000 1.093 67 A HN 0.297 nan 8.150 nan 0.000 0.480 68 P HA -0.145 nan 4.420 nan 0.000 0.223 68 P C 1.645 178.732 177.300 -0.354 0.000 1.144 68 P CA 1.470 64.266 63.100 -0.508 0.000 0.783 68 P CB -0.431 30.885 31.700 -0.641 0.000 0.771 69 C N -0.927 118.177 119.300 -0.327 0.000 2.449 69 C HA 0.032 4.496 4.460 0.006 0.000 0.283 69 C C 2.382 177.400 174.990 0.047 0.000 1.453 69 C CA 1.166 60.136 59.018 -0.080 0.000 1.779 69 C CB -2.298 25.456 27.740 0.023 0.000 1.779 69 C HN 0.343 nan 8.230 nan 0.000 0.546 70 T N -3.720 110.703 114.554 -0.219 0.000 3.060 70 T HA 0.067 4.421 4.350 0.006 0.000 0.249 70 T C 0.389 175.087 174.700 -0.003 0.000 1.079 70 T CA 0.590 62.510 62.100 -0.300 0.000 1.013 70 T CB -0.481 67.746 68.868 -1.067 0.000 0.975 70 T HN 0.481 nan 8.240 nan 0.000 0.518 71 D N 2.639 123.034 120.400 -0.010 0.000 2.508 71 D HA 0.366 5.010 4.640 0.006 0.000 0.224 71 D C -0.522 175.871 176.300 0.154 0.000 1.171 71 D CA 0.154 54.205 54.000 0.085 0.000 1.006 71 D CB -0.292 40.496 40.800 -0.020 0.000 1.073 71 D HN 0.439 nan 8.370 nan 0.000 0.513 72 S N 2.650 118.483 115.700 0.221 0.000 2.565 72 S HA 0.391 4.865 4.470 0.006 0.000 0.274 72 S C -2.466 172.236 174.600 0.170 0.000 1.144 72 S CA -1.013 57.300 58.200 0.187 0.000 0.849 72 S CB 1.566 64.906 63.200 0.234 0.000 1.103 72 S HN -0.031 nan 8.310 nan 0.000 0.455 73 P HA -0.017 nan 4.420 nan 0.000 0.220 73 P C 0.666 177.996 177.300 0.051 0.000 1.144 73 P CA 1.178 64.301 63.100 0.038 0.000 0.800 73 P CB 0.078 31.787 31.700 0.015 0.000 0.772 74 E N -2.904 117.370 120.200 0.123 0.000 2.285 74 E HA -0.031 4.323 4.350 0.006 0.000 0.194 74 E C 1.237 177.824 176.600 -0.021 0.000 0.997 74 E CA 0.757 57.208 56.400 0.086 0.000 0.845 74 E CB -0.279 29.601 29.700 0.300 0.000 0.782 74 E HN 0.253 nan 8.360 nan 0.000 0.491 75 F N -1.960 117.979 119.950 -0.019 0.000 2.102 75 F HA 0.097 4.623 4.527 -0.002 0.000 0.245 75 F C 1.519 177.427 175.800 0.179 0.000 1.049 75 F CA -0.264 57.762 58.000 0.043 0.000 1.227 75 F CB -0.611 38.359 39.000 -0.051 0.000 1.527 75 F HN -0.107 nan 8.300 nan 0.000 0.624 76 Y N 1.594 122.070 120.300 0.292 0.000 2.193 76 Y HA -0.048 4.505 4.550 0.004 0.000 0.285 76 Y C 2.280 178.133 175.900 -0.077 0.000 1.166 76 Y CA 1.684 59.674 58.100 -0.182 0.000 1.181 76 Y CB -1.079 37.144 38.460 -0.395 0.000 0.976 76 Y HN 0.184 nan 8.280 nan 0.000 0.520 77 G N -0.303 108.496 108.800 -0.002 0.000 2.408 77 G HA2 -0.246 3.717 3.960 0.006 0.000 0.217 77 G HA3 -0.246 3.717 3.960 0.006 0.000 0.217 77 G C 1.755 176.608 174.900 -0.078 0.000 1.150 77 G CA 0.848 45.871 45.100 -0.127 0.000 0.776 77 G HN 0.416 nan 8.290 nan 0.000 0.542 78 K N -0.492 119.901 120.400 -0.013 0.000 2.097 78 K HA 0.027 4.351 4.320 0.006 0.000 0.205 78 K C 2.104 178.722 176.600 0.031 0.000 1.050 78 K CA 0.932 57.208 56.287 -0.020 0.000 0.938 78 K CB -0.318 32.143 32.500 -0.065 0.000 0.718 78 K HN 0.296 nan 8.250 nan 0.000 0.442 79 F N 3.324 123.272 119.950 -0.003 0.000 2.046 79 F HA -0.291 4.240 4.527 0.006 0.000 0.297 79 F C 2.159 177.870 175.800 -0.147 0.000 1.123 79 F CA 2.043 60.037 58.000 -0.009 0.000 1.199 79 F CB -0.231 38.852 39.000 0.137 0.000 0.972 79 F HN -0.095 nan 8.300 nan 0.000 0.474 80 K N 0.212 120.540 120.400 -0.119 0.000 2.063 80 K HA -0.232 4.092 4.320 0.006 0.000 0.208 80 K C 1.998 178.429 176.600 -0.280 0.000 1.048 80 K CA 2.004 58.126 56.287 -0.274 0.000 0.928 80 K CB -0.988 31.301 32.500 -0.352 0.000 0.713 80 K HN 0.375 nan 8.250 nan 0.000 0.442 81 E N 0.619 120.694 120.200 -0.208 0.000 2.072 81 E HA -0.106 4.247 4.350 0.006 0.000 0.191 81 E C 2.145 178.648 176.600 -0.163 0.000 0.985 81 E CA 1.519 57.824 56.400 -0.157 0.000 0.801 81 E CB -0.360 29.275 29.700 -0.108 0.000 0.750 81 E HN 0.550 nan 8.360 nan 0.000 0.452 82 G N 0.652 109.331 108.800 -0.201 0.000 2.402 82 G HA2 -0.196 3.768 3.960 0.006 0.000 0.216 82 G HA3 -0.196 3.768 3.960 0.006 0.000 0.216 82 G C 1.773 176.542 174.900 -0.218 0.000 1.162 82 G CA 0.879 45.879 45.100 -0.167 0.000 0.777 82 G HN 0.204 nan 8.290 nan 0.000 0.539 83 V N 1.644 121.249 119.914 -0.514 0.000 2.332 83 V HA -0.167 3.957 4.120 0.006 0.000 0.248 83 V C 3.328 179.320 176.094 -0.170 0.000 1.055 83 V CA 2.085 64.097 62.300 -0.481 0.000 1.038 83 V CB -0.872 30.493 31.823 -0.763 0.000 0.651 83 V HN 0.469 nan 8.190 nan 0.000 0.450 84 A N -0.463 122.252 122.820 -0.175 0.000 1.969 84 A HA -0.158 4.166 4.320 0.006 0.000 0.218 84 A C 2.354 179.903 177.584 -0.058 0.000 1.169 84 A CA 2.155 54.133 52.037 -0.099 0.000 0.635 84 A CB -0.410 18.527 19.000 -0.105 0.000 0.810 84 A HN 0.548 nan 8.150 nan 0.000 0.445 85 S N -1.939 113.726 115.700 -0.057 0.000 2.503 85 S HA 0.365 4.838 4.470 0.006 0.000 0.217 85 S C 1.410 176.009 174.600 -0.001 0.000 0.999 85 S CA 0.646 58.830 58.200 -0.028 0.000 0.914 85 S CB 0.250 63.432 63.200 -0.029 0.000 0.782 85 S HN 1.634 nan 8.310 nan 0.000 0.520 86 G N 2.725 111.537 108.800 0.020 0.000 2.160 86 G HA2 -0.275 3.688 3.960 0.006 0.000 0.251 86 G HA3 -0.275 3.688 3.960 0.006 0.000 0.251 86 G C -0.322 174.612 174.900 0.057 0.000 1.008 86 G CA 0.322 45.457 45.100 0.057 0.000 0.724 86 G HN 0.764 nan 8.290 nan 0.000 0.514 87 N N -1.493 117.242 118.700 0.058 0.000 2.324 87 N HA 0.745 5.489 4.740 0.006 0.000 0.285 87 N C -1.244 174.307 175.510 0.069 0.000 1.076 87 N CA -1.150 51.935 53.050 0.059 0.000 0.864 87 N CB 2.298 40.806 38.487 0.035 0.000 1.632 87 N HN 0.640 nan 8.380 nan 0.000 0.478 88 L N 1.439 122.720 121.223 0.097 0.000 2.676 88 L HA 0.640 4.983 4.340 0.006 0.000 0.262 88 L C -1.971 174.977 176.870 0.130 0.000 0.932 88 L CA -0.157 54.748 54.840 0.108 0.000 0.932 88 L CB 2.015 44.158 42.059 0.140 0.000 1.355 88 L HN 0.951 nan 8.230 nan 0.000 0.421 89 N N 2.515 121.297 118.700 0.136 0.000 2.793 89 N HA 0.531 5.275 4.740 0.006 0.000 0.251 89 N C -1.835 173.799 175.510 0.206 0.000 1.308 89 N CA 0.059 53.223 53.050 0.190 0.000 0.781 89 N CB 1.362 39.948 38.487 0.166 0.000 1.439 89 N HN 0.636 nan 8.380 nan 0.000 0.562 90 T N 2.151 116.873 114.554 0.281 0.000 2.900 90 T HA 0.641 4.995 4.350 0.006 0.000 0.303 90 T C -1.480 173.434 174.700 0.358 0.000 1.142 90 T CA -0.513 61.745 62.100 0.264 0.000 1.007 90 T CB 0.969 69.966 68.868 0.214 0.000 1.156 90 T HN 0.394 nan 8.240 nan 0.000 0.490 91 M N 4.728 124.496 119.600 0.279 0.000 2.393 91 M HA 0.740 5.223 4.480 0.006 0.000 0.299 91 M C -1.920 174.570 176.300 0.318 0.000 1.103 91 M CA -0.755 54.662 55.300 0.195 0.000 0.910 91 M CB 1.412 34.006 32.600 -0.010 0.000 1.659 91 M HN 0.745 nan 8.290 nan 0.000 0.445 92 F N 0.189 120.182 119.950 0.071 0.000 2.741 92 F HA 0.598 5.124 4.527 -0.001 0.000 0.311 92 F C -1.480 174.384 175.800 0.107 0.000 1.149 92 F CA -1.108 56.938 58.000 0.076 0.000 0.930 92 F CB 0.888 39.933 39.000 0.075 0.000 1.312 92 F HN 0.493 nan 8.300 nan 0.000 0.450 93 E N 0.704 121.046 120.200 0.237 0.000 2.313 93 E HA 0.470 4.823 4.350 0.006 0.000 0.272 93 E C -1.862 174.963 176.600 0.376 0.000 1.038 93 E CA -0.607 55.883 56.400 0.150 0.000 0.863 93 E CB 1.796 31.557 29.700 0.101 0.000 1.060 93 E HN 0.600 nan 8.360 nan 0.000 0.402 94 Y N -0.159 120.201 120.300 0.100 0.000 2.625 94 Y HA 0.269 4.837 4.550 0.031 0.000 0.338 94 Y C -0.937 175.033 175.900 0.117 0.000 1.123 94 Y CA -0.587 57.657 58.100 0.241 0.000 1.046 94 Y CB 2.389 41.135 38.460 0.477 0.000 1.299 94 Y HN 0.347 nan 8.280 nan 0.000 0.464 95 T N 4.457 119.028 114.554 0.029 0.000 2.786 95 T HA 0.425 4.778 4.350 0.006 0.000 0.283 95 T C -1.355 173.582 174.700 0.394 0.000 0.992 95 T CA -0.373 61.785 62.100 0.096 0.000 0.954 95 T CB 0.093 68.960 68.868 -0.003 0.000 0.934 95 T HN 0.207 nan 8.240 nan 0.000 0.440 96 F N 4.396 124.456 119.950 0.184 0.000 2.404 96 F HA 0.348 4.878 4.527 0.005 0.000 0.358 96 F C 0.945 176.820 175.800 0.124 0.000 1.120 96 F CA -1.749 56.366 58.000 0.191 0.000 1.144 96 F CB 0.944 40.055 39.000 0.185 0.000 1.133 96 F HN 0.608 nan 8.300 nan 0.000 0.495 97 D N 1.206 121.766 120.400 0.267 0.000 2.672 97 D HA 0.004 4.647 4.640 0.006 0.000 0.287 97 D C -0.847 175.556 176.300 0.171 0.000 1.559 97 D CA -0.180 53.927 54.000 0.178 0.000 0.796 97 D CB -1.086 39.795 40.800 0.136 0.000 1.181 97 D HN 0.213 nan 8.370 nan 0.000 0.458 98 Y N 2.339 122.642 120.300 0.005 0.000 2.404 98 Y HA 0.341 4.891 4.550 -0.000 0.000 0.344 98 Y C 0.896 176.779 175.900 -0.028 0.000 0.970 98 Y CA -0.014 58.065 58.100 -0.035 0.000 1.180 98 Y CB 0.445 38.848 38.460 -0.095 0.000 1.138 98 Y HN 0.083 nan 8.280 nan 0.000 0.510 99 Q N 3.719 123.262 119.800 -0.429 0.000 2.481 99 Q HA -0.249 4.094 4.340 0.006 0.000 0.258 99 Q C -0.797 175.108 176.000 -0.159 0.000 0.961 99 Q CA 1.399 56.972 55.803 -0.383 0.000 1.121 99 Q CB -1.192 27.197 28.738 -0.581 0.000 1.503 99 Q HN 0.808 nan 8.270 nan 0.000 0.544 100 M N -3.828 115.734 119.600 -0.062 0.000 2.622 100 M HA 0.514 4.997 4.480 0.006 0.000 0.276 100 M C -0.451 175.869 176.300 0.033 0.000 1.265 100 M CA -1.011 54.290 55.300 0.002 0.000 0.850 100 M CB 1.612 34.242 32.600 0.050 0.000 1.720 100 M HN -0.181 nan 8.290 nan 0.000 0.465 101 T N 2.708 117.285 114.554 0.039 0.000 2.908 101 T HA 0.216 4.570 4.350 0.006 0.000 0.301 101 T C -2.451 172.292 174.700 0.072 0.000 1.019 101 T CA -0.095 62.032 62.100 0.044 0.000 1.152 101 T CB -0.406 68.483 68.868 0.036 0.000 0.966 101 T HN 0.414 nan 8.240 nan 0.000 0.540 102 P HA 0.101 nan 4.420 nan 0.000 0.258 102 P C -0.552 176.795 177.300 0.079 0.000 1.187 102 P CA 0.200 63.353 63.100 0.087 0.000 0.767 102 P CB 0.079 31.814 31.700 0.059 0.000 0.770 103 T N 3.904 118.525 114.554 0.111 0.000 2.812 103 T HA 0.308 4.662 4.350 0.006 0.000 0.282 103 T C -0.140 174.561 174.700 0.001 0.000 0.990 103 T CA -0.768 61.368 62.100 0.061 0.000 0.960 103 T CB 1.184 70.103 68.868 0.084 0.000 0.948 103 T HN 0.175 nan 8.240 nan 0.000 0.438 104 K N 3.052 123.433 120.400 -0.032 0.000 2.234 104 K HA 0.605 4.928 4.320 0.006 0.000 0.282 104 K C -0.325 176.192 176.600 -0.138 0.000 1.039 104 K CA -0.558 55.689 56.287 -0.066 0.000 0.928 104 K CB 0.452 32.931 32.500 -0.035 0.000 1.039 104 K HN 0.498 nan 8.250 nan 0.000 0.470 105 V N 0.026 119.821 119.914 -0.199 0.000 3.130 105 V HA 0.548 4.671 4.120 0.006 0.000 0.310 105 V C -1.198 174.785 176.094 -0.185 0.000 1.158 105 V CA -1.198 60.950 62.300 -0.254 0.000 1.029 105 V CB 1.721 33.257 31.823 -0.477 0.000 1.057 105 V HN 0.771 nan 8.190 nan 0.000 0.436 106 K N 1.368 121.644 120.400 -0.206 0.000 2.211 106 K HA 0.741 5.065 4.320 0.006 0.000 0.275 106 K C -1.252 175.309 176.600 -0.066 0.000 1.024 106 K CA -0.499 55.689 56.287 -0.164 0.000 0.887 106 K CB 1.618 33.980 32.500 -0.229 0.000 1.084 106 K HN 0.726 nan 8.250 nan 0.000 0.463 107 V N 4.338 124.137 119.914 -0.192 0.000 2.459 107 V HA 0.259 4.383 4.120 0.006 0.000 0.295 107 V C -0.550 175.481 176.094 -0.105 0.000 1.029 107 V CA -0.778 61.389 62.300 -0.222 0.000 0.874 107 V CB 1.325 32.697 31.823 -0.752 0.000 0.985 107 V HN 0.803 nan 8.190 nan 0.000 0.438 108 H N 5.486 124.548 119.070 -0.014 0.000 2.727 108 H HA 0.567 5.125 4.556 0.005 0.000 0.330 108 H C -1.122 174.228 175.328 0.037 0.000 0.986 108 H CA -0.902 55.129 56.048 -0.028 0.000 1.251 108 H CB 1.250 30.869 29.762 -0.239 0.000 1.493 108 H HN 0.554 nan 8.280 nan 0.000 0.515 109 M N 5.157 124.833 119.600 0.126 0.000 2.205 109 M HA 0.289 4.772 4.480 0.006 0.000 0.344 109 M C -0.867 175.445 176.300 0.020 0.000 1.085 109 M CA -0.358 54.977 55.300 0.058 0.000 1.001 109 M CB 1.915 34.639 32.600 0.208 0.000 1.626 109 M HN 0.495 nan 8.290 nan 0.000 0.442 110 K N 2.451 122.846 120.400 -0.008 0.000 2.523 110 K HA 0.339 4.663 4.320 0.006 0.000 0.257 110 K C -1.183 175.526 176.600 0.182 0.000 0.932 110 K CA -0.809 55.519 56.287 0.067 0.000 0.812 110 K CB 2.594 35.074 32.500 -0.033 0.000 1.326 110 K HN 0.586 nan 8.250 nan 0.000 0.433 111 K N 2.422 122.918 120.400 0.159 0.000 2.382 111 K HA 0.245 4.569 4.320 0.006 0.000 0.275 111 K C -0.438 176.183 176.600 0.035 0.000 1.009 111 K CA -0.076 56.232 56.287 0.035 0.000 0.970 111 K CB 0.888 33.383 32.500 -0.009 0.000 0.934 111 K HN 0.678 nan 8.250 nan 0.000 0.479 112 A N 4.376 127.115 122.820 -0.134 0.000 2.346 112 A HA 0.048 4.372 4.320 0.006 0.000 0.252 112 A C 1.201 178.782 177.584 -0.004 0.000 1.089 112 A CA -0.525 51.505 52.037 -0.011 0.000 0.797 112 A CB 0.383 19.198 19.000 -0.307 0.000 1.047 112 A HN 0.931 nan 8.150 nan 0.000 0.494 113 L N 0.536 121.811 121.223 0.087 0.000 2.056 113 L HA -0.014 4.329 4.340 0.006 0.000 0.207 113 L C 1.234 178.095 176.870 -0.016 0.000 1.078 113 L CA 1.548 56.412 54.840 0.040 0.000 0.749 113 L CB -0.495 41.607 42.059 0.071 0.000 0.901 113 L HN 0.690 nan 8.230 nan 0.000 0.433 114 S N -0.441 115.242 115.700 -0.028 0.000 2.576 114 S HA 0.382 4.856 4.470 0.006 0.000 0.276 114 S C 0.981 175.506 174.600 -0.125 0.000 1.339 114 S CA -0.018 58.145 58.200 -0.061 0.000 1.039 114 S CB 1.063 64.233 63.200 -0.051 0.000 0.902 114 S HN 0.648 nan 8.310 nan 0.000 0.516 115 G N 2.580 111.321 108.800 -0.100 0.000 3.107 115 G HA2 -0.274 3.690 3.960 0.006 0.000 0.960 115 G HA3 -0.274 3.690 3.960 0.006 0.000 0.960 115 G C 0.191 174.986 174.900 -0.175 0.000 1.029 115 G CA 0.692 45.729 45.100 -0.105 0.000 0.787 115 G HN 0.792 nan 8.290 nan 0.000 1.039 116 D N 1.030 121.346 120.400 -0.140 0.000 3.134 116 D HA 0.338 4.981 4.640 0.006 0.000 0.248 116 D C 0.461 176.634 176.300 -0.212 0.000 1.273 116 D CA 0.561 54.472 54.000 -0.148 0.000 0.904 116 D CB -0.490 40.325 40.800 0.025 0.000 1.089 116 D HN 0.414 nan 8.370 nan 0.000 0.478 117 S N 0.278 115.698 115.700 -0.467 0.000 2.532 117 S HA 0.612 5.085 4.470 0.006 0.000 0.301 117 S C -0.829 173.321 174.600 -0.750 0.000 1.083 117 S CA -0.723 57.217 58.200 -0.433 0.000 1.025 117 S CB 1.504 64.472 63.200 -0.387 0.000 1.056 117 S HN 0.095 nan 8.310 nan 0.000 0.494 118 Y N -0.269 119.898 120.300 -0.221 0.000 2.421 118 Y HA 0.510 5.063 4.550 0.006 0.000 0.339 118 Y C -0.947 174.806 175.900 -0.245 0.000 0.996 118 Y CA -0.926 57.102 58.100 -0.120 0.000 1.046 118 Y CB 1.282 39.835 38.460 0.155 0.000 1.226 118 Y HN 0.782 nan 8.280 nan 0.000 0.445 119 W N 2.574 123.833 121.300 -0.068 0.000 2.438 119 W HA 0.708 5.370 4.660 0.004 0.000 0.324 119 W C -1.028 175.165 176.519 -0.543 0.000 1.119 119 W CA -0.850 56.228 57.345 -0.445 0.000 1.221 119 W CB 1.505 30.492 29.460 -0.789 0.000 1.253 119 W HN 0.123 nan 8.180 nan 0.000 0.555 120 V N 4.485 124.205 119.914 -0.324 0.000 2.407 120 V HA 0.401 4.525 4.120 0.006 0.000 0.291 120 V C -0.845 175.063 176.094 -0.310 0.000 1.018 120 V CA -0.983 61.164 62.300 -0.256 0.000 0.842 120 V CB 0.447 32.216 31.823 -0.090 0.000 0.996 120 V HN 0.233 nan 8.190 nan 0.000 0.426 121 F N 3.769 123.779 119.950 0.099 0.000 2.458 121 F HA 0.790 5.319 4.527 0.003 0.000 0.336 121 F C -0.007 175.974 175.800 0.301 0.000 1.114 121 F CA -1.041 57.038 58.000 0.132 0.000 0.987 121 F CB 2.029 40.903 39.000 -0.211 0.000 1.130 121 F HN 0.175 nan 8.300 nan 0.000 0.458 122 V N 2.940 123.183 119.914 0.550 0.000 2.709 122 V HA 0.667 4.790 4.120 0.006 0.000 0.308 122 V C -0.793 175.425 176.094 0.206 0.000 1.062 122 V CA -1.140 61.365 62.300 0.341 0.000 0.901 122 V CB 2.198 34.178 31.823 0.263 0.000 1.003 122 V HN 0.791 nan 8.190 nan 0.000 0.425 123 K N 2.858 123.192 120.400 -0.110 0.000 2.532 123 K HA 0.751 5.075 4.320 0.006 0.000 0.265 123 K C -0.888 175.574 176.600 -0.230 0.000 0.948 123 K CA -1.153 55.003 56.287 -0.219 0.000 0.842 123 K CB 2.328 34.520 32.500 -0.513 0.000 1.392 123 K HN 0.452 nan 8.250 nan 0.000 0.436 124 R N 0.698 121.107 120.500 -0.151 0.000 2.694 124 R HA 0.299 4.642 4.340 0.006 0.000 0.268 124 R C 0.348 176.557 176.300 -0.152 0.000 1.061 124 R CA -0.355 55.667 56.100 -0.129 0.000 1.133 124 R CB 0.668 30.925 30.300 -0.073 0.000 1.020 124 R HN 0.591 nan 8.270 nan 0.000 0.475 125 V N 0.000 119.841 119.914 -0.122 0.000 2.409 125 V HA 0.000 4.123 4.120 0.006 0.000 0.244 125 V CA 0.000 62.237 62.300 -0.104 0.000 1.235 125 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556