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 1t18_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 0.000 176.084 176.300 -0.359 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.440 32.600 -0.266 0.000 1.302 2 E N 1.925 121.944 120.200 -0.302 0.000 2.223 2 E HA 0.266 4.618 4.350 0.004 0.000 0.282 2 E C -1.262 175.162 176.600 -0.294 0.000 1.046 2 E CA 0.033 56.286 56.400 -0.244 0.000 0.857 2 E CB 0.410 30.005 29.700 -0.175 0.000 1.055 2 E HN 0.630 nan 8.360 nan 0.000 0.409 3 H N 1.122 120.174 119.070 -0.030 0.000 2.821 3 H HA 0.295 4.853 4.556 0.003 0.000 0.262 3 H C -0.610 174.719 175.328 0.002 0.000 1.402 3 H CA -0.354 55.689 56.048 -0.008 0.000 1.293 3 H CB 0.377 30.136 29.762 -0.005 0.000 1.533 3 H HN 0.028 nan 8.280 nan 0.000 0.528 4 V N 2.321 122.303 119.914 0.114 0.000 2.483 4 V HA 0.519 4.641 4.120 0.004 0.000 0.297 4 V C 0.012 176.255 176.094 0.249 0.000 1.027 4 V CA -0.980 61.393 62.300 0.122 0.000 0.855 4 V CB 1.672 33.537 31.823 0.070 0.000 0.995 4 V HN 0.765 nan 8.190 nan 0.000 0.424 5 A N 4.392 127.281 122.820 0.115 0.000 2.331 5 A HA 0.696 5.018 4.320 0.004 0.000 0.283 5 A C -0.567 176.939 177.584 -0.131 0.000 1.142 5 A CA -0.330 51.750 52.037 0.072 0.000 0.812 5 A CB 0.272 19.283 19.000 0.018 0.000 1.074 5 A HN 0.802 nan 8.150 nan 0.000 0.497 6 F N 2.641 122.333 119.950 -0.431 0.000 2.578 6 F HA 0.399 4.930 4.527 0.007 0.000 0.376 6 F C 1.407 176.946 175.800 -0.436 0.000 1.085 6 F CA 1.418 58.931 58.000 -0.811 0.000 1.260 6 F CB 0.449 39.020 39.000 -0.715 0.000 1.095 6 F HN 1.175 nan 8.300 nan 0.000 0.573 7 G N 3.142 111.423 108.800 -0.864 0.000 2.143 7 G HA2 -0.277 3.685 3.960 0.004 0.000 0.248 7 G HA3 -0.277 3.685 3.960 0.004 0.000 0.248 7 G C 0.293 175.004 174.900 -0.315 0.000 0.991 7 G CA 0.193 44.927 45.100 -0.610 0.000 0.689 7 G HN 0.835 nan 8.290 nan 0.000 0.522 8 S N -0.429 115.108 115.700 -0.271 0.000 2.560 8 S HA 0.267 4.739 4.470 0.004 0.000 0.284 8 S C 1.439 175.978 174.600 -0.101 0.000 1.327 8 S CA 0.432 58.539 58.200 -0.154 0.000 1.055 8 S CB 1.223 64.342 63.200 -0.136 0.000 0.868 8 S HN 0.479 nan 8.310 nan 0.000 0.506 9 E N 1.684 121.846 120.200 -0.064 0.000 2.085 9 E HA -0.148 4.204 4.350 0.004 0.000 0.194 9 E C 0.067 176.659 176.600 -0.014 0.000 0.994 9 E CA 1.411 57.794 56.400 -0.028 0.000 0.801 9 E CB 0.107 29.794 29.700 -0.022 0.000 0.743 9 E HN 0.643 nan 8.360 nan 0.000 0.453 10 D N -0.818 119.565 120.400 -0.028 0.000 2.738 10 D HA 0.138 4.780 4.640 0.004 0.000 0.246 10 D C 0.713 176.989 176.300 -0.039 0.000 1.270 10 D CA -0.079 53.911 54.000 -0.017 0.000 0.833 10 D CB 0.304 41.098 40.800 -0.010 0.000 1.040 10 D HN 0.115 nan 8.370 nan 0.000 0.487 11 I N 1.247 121.771 120.570 -0.077 0.000 2.493 11 I HA -0.221 3.951 4.170 0.004 0.000 0.254 11 I C 2.329 178.365 176.117 -0.135 0.000 1.160 11 I CA 1.197 62.399 61.300 -0.163 0.000 1.445 11 I CB 0.204 38.006 38.000 -0.330 0.000 1.086 11 I HN 0.112 nan 8.210 nan 0.000 0.433 12 E N 0.201 120.386 120.200 -0.024 0.000 2.208 12 E HA -0.204 4.148 4.350 0.004 0.000 0.193 12 E C 1.339 177.988 176.600 0.083 0.000 0.988 12 E CA 1.112 57.557 56.400 0.075 0.000 0.828 12 E CB -0.600 29.210 29.700 0.183 0.000 0.763 12 E HN 0.502 nan 8.360 nan 0.000 0.478 13 N N 0.988 119.711 118.700 0.039 0.000 2.171 13 N HA -0.059 4.683 4.740 0.004 0.000 0.184 13 N C 1.758 177.280 175.510 0.020 0.000 1.021 13 N CA 2.111 55.183 53.050 0.037 0.000 0.854 13 N CB -0.670 37.830 38.487 0.022 0.000 0.994 13 N HN 0.202 nan 8.380 nan 0.000 0.426 14 T N 0.897 115.442 114.554 -0.015 0.000 2.737 14 T HA -0.015 4.337 4.350 0.004 0.000 0.265 14 T C 1.453 176.134 174.700 -0.032 0.000 1.038 14 T CA 0.670 62.753 62.100 -0.028 0.000 1.144 14 T CB -0.220 68.618 68.868 -0.051 0.000 0.866 14 T HN 0.014 nan 8.240 nan 0.000 0.434 15 L N 1.104 122.282 121.223 -0.076 0.000 2.622 15 L HA 0.307 4.649 4.340 0.004 0.000 0.233 15 L C 2.353 179.286 176.870 0.106 0.000 1.156 15 L CA 0.162 54.952 54.840 -0.084 0.000 0.866 15 L CB -1.169 40.646 42.059 -0.406 0.000 0.980 15 L HN 0.232 nan 8.230 nan 0.000 0.448 16 A N -0.093 122.797 122.820 0.116 0.000 2.119 16 A HA -0.119 4.203 4.320 0.004 0.000 0.216 16 A C 2.156 179.803 177.584 0.105 0.000 1.152 16 A CA 0.985 53.115 52.037 0.154 0.000 0.708 16 A CB -0.315 18.757 19.000 0.120 0.000 0.805 16 A HN 0.531 nan 8.150 nan 0.000 0.460 17 K N -0.972 119.470 120.400 0.069 0.000 2.374 17 K HA 0.245 4.567 4.320 0.004 0.000 0.196 17 K C 0.084 176.712 176.600 0.046 0.000 1.023 17 K CA -0.077 56.239 56.287 0.048 0.000 1.103 17 K CB 0.054 32.571 32.500 0.028 0.000 0.848 17 K HN 0.365 nan 8.250 nan 0.000 0.528 18 M N 2.571 122.207 119.600 0.061 0.000 2.108 18 M HA 0.205 4.687 4.480 0.004 0.000 0.354 18 M C -0.813 175.534 176.300 0.078 0.000 1.229 18 M CA -0.367 54.963 55.300 0.051 0.000 1.081 18 M CB 1.224 33.843 32.600 0.032 0.000 1.606 18 M HN -0.017 nan 8.290 nan 0.000 0.467 19 D N 1.784 122.215 120.400 0.053 0.000 2.398 19 D HA 0.047 4.689 4.640 0.004 0.000 0.247 19 D C 0.999 177.334 176.300 0.058 0.000 1.227 19 D CA 0.052 54.084 54.000 0.055 0.000 0.980 19 D CB 0.977 41.798 40.800 0.035 0.000 1.106 19 D HN 0.536 nan 8.370 nan 0.000 0.493 20 D N 0.313 120.747 120.400 0.058 0.000 2.158 20 D HA -0.178 4.464 4.640 0.004 0.000 0.197 20 D C 1.868 178.192 176.300 0.040 0.000 0.995 20 D CA 1.227 55.262 54.000 0.059 0.000 0.846 20 D CB -0.620 40.211 40.800 0.051 0.000 0.941 20 D HN 0.517 nan 8.370 nan 0.000 0.456 21 G N 0.526 109.342 108.800 0.026 0.000 2.418 21 G HA2 -0.298 3.664 3.960 0.004 0.000 0.217 21 G HA3 -0.298 3.664 3.960 0.004 0.000 0.217 21 G C 1.682 176.580 174.900 -0.002 0.000 1.158 21 G CA 0.587 45.694 45.100 0.011 0.000 0.771 21 G HN 0.280 nan 8.290 nan 0.000 0.545 22 Q N -0.500 119.299 119.800 -0.001 0.000 2.079 22 Q HA 0.146 4.488 4.340 0.004 0.000 0.200 22 Q C 2.645 178.619 176.000 -0.043 0.000 0.974 22 Q CA 0.547 56.337 55.803 -0.022 0.000 0.840 22 Q CB -0.209 28.521 28.738 -0.014 0.000 0.898 22 Q HN 0.411 nan 8.270 nan 0.000 0.430 23 L N 0.744 121.959 121.223 -0.014 0.000 2.129 23 L HA -0.241 4.101 4.340 0.004 0.000 0.212 23 L C 1.284 178.114 176.870 -0.066 0.000 1.087 23 L CA 1.002 55.826 54.840 -0.027 0.000 0.757 23 L CB -0.366 41.728 42.059 0.059 0.000 0.896 23 L HN 0.249 nan 8.230 nan 0.000 0.434 24 D N -0.206 120.172 120.400 -0.038 0.000 2.392 24 D HA -0.061 4.581 4.640 0.004 0.000 0.228 24 D C 1.650 177.903 176.300 -0.079 0.000 1.003 24 D CA 0.797 54.772 54.000 -0.042 0.000 0.917 24 D CB 0.058 40.851 40.800 -0.012 0.000 0.890 24 D HN 0.319 nan 8.370 nan 0.000 0.532 25 G N -0.457 108.276 108.800 -0.111 0.000 3.393 25 G HA2 0.231 4.193 3.960 0.004 0.000 0.255 25 G HA3 0.231 4.193 3.960 0.004 0.000 0.255 25 G C 0.435 175.208 174.900 -0.211 0.000 1.097 25 G CA -0.286 44.732 45.100 -0.138 0.000 0.780 25 G HN 0.138 nan 8.290 nan 0.000 0.540 26 L N 0.516 121.570 121.223 -0.281 0.000 2.418 26 L HA 0.423 4.765 4.340 0.004 0.000 0.265 26 L C 1.732 178.349 176.870 -0.422 0.000 1.143 26 L CA -0.676 53.873 54.840 -0.486 0.000 0.809 26 L CB 1.630 43.205 42.059 -0.807 0.000 1.124 26 L HN 0.097 nan 8.230 nan 0.000 0.456 27 A N 2.698 125.272 122.820 -0.410 0.000 2.206 27 A HA 0.112 4.434 4.320 0.004 0.000 0.211 27 A C 0.247 177.840 177.584 0.015 0.000 1.158 27 A CA 0.619 52.591 52.037 -0.110 0.000 0.761 27 A CB -0.497 18.552 19.000 0.083 0.000 0.801 27 A HN 0.575 nan 8.150 nan 0.000 0.473 28 F N -3.961 116.001 119.950 0.021 0.000 2.629 28 F HA 0.724 5.252 4.527 0.002 0.000 0.316 28 F C 0.361 176.215 175.800 0.090 0.000 1.081 28 F CA -1.474 56.562 58.000 0.060 0.000 0.954 28 F CB 0.489 39.586 39.000 0.162 0.000 1.337 28 F HN -0.023 nan 8.300 nan 0.000 0.474 29 G N 0.234 109.219 108.800 0.309 0.000 2.441 29 G HA2 0.508 4.470 3.960 0.004 0.000 0.243 29 G HA3 0.508 4.470 3.960 0.004 0.000 0.243 29 G C -1.159 173.953 174.900 0.353 0.000 1.281 29 G CA -0.063 45.157 45.100 0.200 0.000 0.854 29 G HN 1.163 nan 8.290 nan 0.000 0.560 30 A N 2.212 125.143 122.820 0.185 0.000 2.402 30 A HA 0.704 5.026 4.320 0.004 0.000 0.291 30 A C -0.554 177.087 177.584 0.096 0.000 1.051 30 A CA -0.565 51.651 52.037 0.299 0.000 0.716 30 A CB 1.062 20.282 19.000 0.366 0.000 1.223 30 A HN 0.666 nan 8.150 nan 0.000 0.425 31 I N 1.407 122.000 120.570 0.039 0.000 2.465 31 I HA 0.424 4.596 4.170 0.004 0.000 0.291 31 I C -0.079 175.993 176.117 -0.075 0.000 1.014 31 I CA -0.469 60.776 61.300 -0.090 0.000 1.093 31 I CB 2.195 40.005 38.000 -0.318 0.000 1.267 31 I HN 0.761 nan 8.210 nan 0.000 0.431 32 Q N 6.348 126.050 119.800 -0.162 0.000 2.307 32 Q HA 0.647 4.989 4.340 0.004 0.000 0.262 32 Q C -1.693 174.130 176.000 -0.295 0.000 0.961 32 Q CA -0.617 54.917 55.803 -0.449 0.000 0.882 32 Q CB 1.689 30.007 28.738 -0.700 0.000 1.264 32 Q HN 0.609 nan 8.270 nan 0.000 0.446 33 L N 2.752 123.825 121.223 -0.250 0.000 2.330 33 L HA 0.467 4.809 4.340 0.004 0.000 0.271 33 L C -0.097 176.806 176.870 0.055 0.000 1.013 33 L CA -1.153 53.629 54.840 -0.097 0.000 0.816 33 L CB 1.520 43.503 42.059 -0.127 0.000 1.287 33 L HN 0.766 nan 8.230 nan 0.000 0.435 34 D N 0.573 121.037 120.400 0.107 0.000 2.451 34 D HA 0.116 4.758 4.640 0.004 0.000 0.259 34 D C 1.179 177.709 176.300 0.383 0.000 1.201 34 D CA -0.334 53.770 54.000 0.173 0.000 1.028 34 D CB 0.810 41.668 40.800 0.098 0.000 1.095 34 D HN 0.565 nan 8.370 nan 0.000 0.539 35 G N -1.119 107.881 108.800 0.334 0.000 2.498 35 G HA2 -0.192 3.770 3.960 0.004 0.000 0.219 35 G HA3 -0.192 3.770 3.960 0.004 0.000 0.219 35 G C 0.817 175.895 174.900 0.296 0.000 1.119 35 G CA 0.345 45.637 45.100 0.319 0.000 0.766 35 G HN 0.511 nan 8.290 nan 0.000 0.552 36 D N -0.116 120.458 120.400 0.290 0.000 2.360 36 D HA 0.157 4.799 4.640 0.004 0.000 0.210 36 D C 1.916 178.449 176.300 0.390 0.000 1.047 36 D CA 0.826 54.995 54.000 0.283 0.000 0.854 36 D CB 0.365 41.268 40.800 0.173 0.000 0.936 36 D HN 0.355 nan 8.370 nan 0.000 0.514 37 G N 1.441 110.505 108.800 0.440 0.000 2.141 37 G HA2 -0.231 3.731 3.960 0.004 0.000 0.231 37 G HA3 -0.231 3.731 3.960 0.004 0.000 0.231 37 G C 0.132 175.098 174.900 0.111 0.000 0.984 37 G CA -0.470 44.834 45.100 0.340 0.000 0.660 37 G HN 0.157 nan 8.290 nan 0.000 0.525 38 N N 0.391 119.151 118.700 0.099 0.000 2.530 38 N HA 0.349 5.091 4.740 0.004 0.000 0.273 38 N C 0.804 176.303 175.510 -0.018 0.000 1.173 38 N CA -0.012 53.057 53.050 0.031 0.000 0.967 38 N CB 0.860 39.369 38.487 0.036 0.000 1.109 38 N HN 0.333 nan 8.380 nan 0.000 0.453 39 I N 2.775 123.323 120.570 -0.036 0.000 2.452 39 I HA 0.002 4.174 4.170 0.004 0.000 0.287 39 I C 1.256 177.354 176.117 -0.031 0.000 1.079 39 I CA -0.042 61.230 61.300 -0.047 0.000 1.387 39 I CB 0.531 38.521 38.000 -0.017 0.000 1.404 39 I HN 0.368 nan 8.210 nan 0.000 0.522 40 L N 4.889 126.083 121.223 -0.048 0.000 2.467 40 L HA 0.224 4.566 4.340 0.004 0.000 0.213 40 L C 0.509 177.370 176.870 -0.015 0.000 1.053 40 L CA 0.295 55.108 54.840 -0.045 0.000 0.847 40 L CB -0.022 41.984 42.059 -0.089 0.000 1.075 40 L HN 0.583 nan 8.230 nan 0.000 0.479 41 Q N -0.628 119.171 119.800 -0.001 0.000 2.421 41 Q HA 0.433 4.775 4.340 0.004 0.000 0.280 41 Q C -1.871 174.228 176.000 0.164 0.000 1.085 41 Q CA -0.504 55.344 55.803 0.075 0.000 0.807 41 Q CB 3.275 32.062 28.738 0.081 0.000 1.405 41 Q HN -0.008 nan 8.270 nan 0.000 0.419 42 Y N 2.406 122.725 120.300 0.033 0.000 2.274 42 Y HA 0.163 4.714 4.550 0.002 0.000 0.323 42 Y C -0.973 174.960 175.900 0.055 0.000 1.171 42 Y CA -0.855 57.267 58.100 0.038 0.000 1.163 42 Y CB 0.861 39.328 38.460 0.013 0.000 1.183 42 Y HN 0.749 nan 8.280 nan 0.000 0.424 43 N N 3.085 121.800 118.700 0.025 0.000 2.447 43 N HA 0.447 5.189 4.740 0.004 0.000 0.271 43 N C 0.911 176.452 175.510 0.052 0.000 1.226 43 N CA 0.162 53.242 53.050 0.049 0.000 0.980 43 N CB 1.208 39.700 38.487 0.008 0.000 1.206 43 N HN 0.620 nan 8.380 nan 0.000 0.558 44 A N 0.594 123.441 122.820 0.044 0.000 1.883 44 A HA -0.075 4.247 4.320 0.004 0.000 0.217 44 A C 2.196 179.800 177.584 0.033 0.000 1.186 44 A CA 2.701 54.767 52.037 0.048 0.000 0.624 44 A CB -1.557 17.454 19.000 0.019 0.000 0.822 44 A HN 0.925 nan 8.150 nan 0.000 0.444 45 A N -1.217 121.599 122.820 -0.007 0.000 1.940 45 A HA -0.214 4.109 4.320 0.004 0.000 0.219 45 A C 2.140 179.739 177.584 0.024 0.000 1.176 45 A CA 2.208 54.245 52.037 0.000 0.000 0.631 45 A CB -0.519 18.462 19.000 -0.031 0.000 0.814 45 A HN 0.564 nan 8.150 nan 0.000 0.446 46 Q N -0.097 119.691 119.800 -0.021 0.000 2.084 46 Q HA -0.055 4.287 4.340 0.004 0.000 0.202 46 Q C 1.944 177.990 176.000 0.077 0.000 0.978 46 Q CA 2.155 57.919 55.803 -0.065 0.000 0.844 46 Q CB -0.998 27.474 28.738 -0.444 0.000 0.898 46 Q HN 0.502 nan 8.270 nan 0.000 0.426 47 G N -0.094 108.803 108.800 0.161 0.000 2.432 47 G HA2 -0.231 3.731 3.960 0.004 0.000 0.219 47 G HA3 -0.231 3.731 3.960 0.004 0.000 0.219 47 G C 0.995 175.987 174.900 0.153 0.000 1.135 47 G CA 0.915 46.170 45.100 0.260 0.000 0.767 47 G HN 0.356 nan 8.290 nan 0.000 0.550 48 D N 0.458 120.920 120.400 0.103 0.000 2.178 48 D HA -0.026 4.616 4.640 0.004 0.000 0.202 48 D C 2.467 178.818 176.300 0.086 0.000 0.974 48 D CA 0.424 54.470 54.000 0.076 0.000 0.841 48 D CB 0.019 40.848 40.800 0.049 0.000 0.953 48 D HN 0.390 nan 8.370 nan 0.000 0.478 49 I N 0.493 121.128 120.570 0.107 0.000 2.400 49 I HA -0.152 4.020 4.170 0.004 0.000 0.248 49 I C 2.247 178.464 176.117 0.167 0.000 1.109 49 I CA 1.324 62.697 61.300 0.121 0.000 1.425 49 I CB -0.028 38.051 38.000 0.132 0.000 1.094 49 I HN 0.037 nan 8.210 nan 0.000 0.425 50 T N -3.119 111.560 114.554 0.209 0.000 3.022 50 T HA 0.320 4.672 4.350 0.004 0.000 0.250 50 T C 1.607 176.401 174.700 0.157 0.000 1.060 50 T CA 0.512 62.749 62.100 0.229 0.000 1.013 50 T CB 0.812 69.860 68.868 0.302 0.000 0.982 50 T HN 0.457 nan 8.240 nan 0.000 0.508 51 G N 1.661 110.541 108.800 0.134 0.000 2.234 51 G HA2 -0.268 3.694 3.960 0.004 0.000 0.260 51 G HA3 -0.268 3.694 3.960 0.004 0.000 0.260 51 G C 0.194 175.139 174.900 0.076 0.000 0.987 51 G CA -0.121 45.031 45.100 0.087 0.000 0.625 51 G HN 0.656 nan 8.290 nan 0.000 0.532 52 R N 1.332 121.896 120.500 0.106 0.000 2.590 52 R HA 0.423 4.765 4.340 0.004 0.000 0.274 52 R C 0.064 176.381 176.300 0.029 0.000 1.061 52 R CA -0.421 55.697 56.100 0.031 0.000 1.081 52 R CB 0.422 30.698 30.300 -0.041 0.000 0.984 52 R HN 0.266 nan 8.270 nan 0.000 0.448 53 D N 4.031 124.413 120.400 -0.030 0.000 2.336 53 D HA 0.092 4.734 4.640 0.004 0.000 0.249 53 D C -1.628 174.626 176.300 -0.075 0.000 1.213 53 D CA -1.995 51.993 54.000 -0.020 0.000 0.870 53 D CB 1.268 42.054 40.800 -0.022 0.000 1.076 53 D HN 0.174 nan 8.370 nan 0.000 0.483 54 P HA -0.188 nan 4.420 nan 0.000 0.216 54 P C 1.050 178.311 177.300 -0.064 0.000 1.157 54 P CA 1.438 64.538 63.100 -0.001 0.000 0.880 54 P CB 0.384 32.190 31.700 0.176 0.000 0.791 55 K N -0.547 119.838 120.400 -0.025 0.000 2.147 55 K HA -0.126 4.196 4.320 0.004 0.000 0.205 55 K C 2.191 178.755 176.600 -0.060 0.000 1.049 55 K CA 1.308 57.578 56.287 -0.027 0.000 0.936 55 K CB -0.545 31.948 32.500 -0.011 0.000 0.722 55 K HN 0.294 nan 8.250 nan 0.000 0.446 56 Q N -0.351 119.398 119.800 -0.084 0.000 2.311 56 Q HA -0.041 4.301 4.340 0.004 0.000 0.203 56 Q C 1.677 177.602 176.000 -0.125 0.000 0.954 56 Q CA 1.326 57.075 55.803 -0.089 0.000 0.885 56 Q CB 0.307 28.998 28.738 -0.080 0.000 0.963 56 Q HN 0.323 nan 8.270 nan 0.000 0.471 57 V N -2.689 117.102 119.914 -0.205 0.000 3.590 57 V HA 0.152 4.275 4.120 0.004 0.000 0.265 57 V C 1.065 177.055 176.094 -0.173 0.000 1.239 57 V CA -0.103 62.048 62.300 -0.247 0.000 1.117 57 V CB -0.029 31.488 31.823 -0.509 0.000 0.818 57 V HN 0.063 nan 8.190 nan 0.000 0.451 58 I N 2.786 123.282 120.570 -0.125 0.000 2.598 58 I HA 0.417 4.589 4.170 0.004 0.000 0.284 58 I C 1.521 177.611 176.117 -0.046 0.000 1.140 58 I CA 1.633 62.898 61.300 -0.059 0.000 1.420 58 I CB 0.062 38.047 38.000 -0.024 0.000 1.387 58 I HN 0.528 nan 8.210 nan 0.000 0.553 59 G N 6.105 114.884 108.800 -0.035 0.000 2.284 59 G HA2 -0.212 3.750 3.960 0.004 0.000 0.216 59 G HA3 -0.212 3.750 3.960 0.004 0.000 0.216 59 G C 0.505 175.389 174.900 -0.026 0.000 1.009 59 G CA -0.443 44.641 45.100 -0.025 0.000 0.625 59 G HN 0.527 nan 8.290 nan 0.000 0.501 60 K N 0.731 121.106 120.400 -0.042 0.000 2.120 60 K HA 0.322 4.645 4.320 0.004 0.000 0.245 60 K C -0.045 176.535 176.600 -0.034 0.000 1.024 60 K CA -0.537 55.725 56.287 -0.042 0.000 0.906 60 K CB 0.422 32.884 32.500 -0.063 0.000 1.051 60 K HN 0.182 nan 8.250 nan 0.000 0.491 61 N N 1.795 120.473 118.700 -0.036 0.000 2.419 61 N HA -0.001 4.741 4.740 0.004 0.000 0.264 61 N C 0.431 175.884 175.510 -0.095 0.000 1.031 61 N CA -0.001 53.031 53.050 -0.029 0.000 0.951 61 N CB 0.482 38.967 38.487 -0.004 0.000 1.101 61 N HN 0.453 nan 8.380 nan 0.000 0.488 62 F N 4.512 124.244 119.950 -0.363 0.000 2.095 62 F HA -0.143 4.385 4.527 0.002 0.000 0.298 62 F C 1.114 176.501 175.800 -0.688 0.000 1.104 62 F CA 1.667 59.301 58.000 -0.609 0.000 1.232 62 F CB -0.172 38.251 39.000 -0.962 0.000 0.987 62 F HN 0.523 nan 8.300 nan 0.000 0.475 63 F N -0.041 119.684 119.950 -0.375 0.000 2.416 63 F HA 0.054 4.581 4.527 0.001 0.000 0.296 63 F C 2.343 177.861 175.800 -0.469 0.000 1.099 63 F CA 1.063 58.697 58.000 -0.611 0.000 1.427 63 F CB -0.718 37.721 39.000 -0.935 0.000 1.079 63 F HN -0.106 nan 8.300 nan 0.000 0.536 64 K N 0.024 120.319 120.400 -0.174 0.000 2.078 64 K HA -0.048 4.274 4.320 0.004 0.000 0.203 64 K C 1.332 177.826 176.600 -0.176 0.000 1.043 64 K CA 1.323 57.527 56.287 -0.139 0.000 0.960 64 K CB 0.099 32.560 32.500 -0.064 0.000 0.761 64 K HN -0.003 nan 8.250 nan 0.000 0.448 65 D N -0.356 119.942 120.400 -0.170 0.000 2.369 65 D HA -0.038 4.604 4.640 0.004 0.000 0.231 65 D C 1.928 178.127 176.300 -0.168 0.000 0.967 65 D CA 0.849 54.767 54.000 -0.137 0.000 0.905 65 D CB 0.136 40.883 40.800 -0.089 0.000 1.044 65 D HN 0.032 nan 8.370 nan 0.000 0.487 66 V N 0.658 120.430 119.914 -0.236 0.000 2.426 66 V HA 0.213 4.335 4.120 0.004 0.000 0.242 66 V C 1.226 177.108 176.094 -0.355 0.000 1.036 66 V CA 1.115 63.283 62.300 -0.220 0.000 1.044 66 V CB -0.177 31.541 31.823 -0.175 0.000 0.688 66 V HN 0.181 nan 8.190 nan 0.000 0.462 67 A N 0.597 123.004 122.820 -0.688 0.000 3.258 67 A HA 0.545 4.867 4.320 0.004 0.000 0.318 67 A C -1.619 175.507 177.584 -0.762 0.000 0.990 67 A CA -0.913 50.618 52.037 -0.844 0.000 0.885 67 A CB 0.260 18.366 19.000 -1.489 0.000 1.090 67 A HN 0.307 nan 8.150 nan 0.000 0.479 68 P HA -0.126 nan 4.420 nan 0.000 0.225 68 P C 1.610 178.704 177.300 -0.344 0.000 1.148 68 P CA 1.411 64.206 63.100 -0.509 0.000 0.779 68 P CB -0.387 30.940 31.700 -0.622 0.000 0.780 69 C N -1.189 117.915 119.300 -0.326 0.000 2.456 69 C HA 0.054 4.516 4.460 0.004 0.000 0.279 69 C C 2.426 177.436 174.990 0.032 0.000 1.427 69 C CA 1.096 60.061 59.018 -0.089 0.000 1.778 69 C CB -2.194 25.543 27.740 -0.005 0.000 1.842 69 C HN 0.326 nan 8.230 nan 0.000 0.531 70 T N -3.270 111.138 114.554 -0.244 0.000 3.107 70 T HA 0.045 4.397 4.350 0.004 0.000 0.249 70 T C 0.348 175.051 174.700 0.005 0.000 1.096 70 T CA 0.645 62.535 62.100 -0.350 0.000 1.012 70 T CB -0.550 67.576 68.868 -1.237 0.000 0.977 70 T HN 0.496 nan 8.240 nan 0.000 0.527 71 D N 1.896 122.296 120.400 0.000 0.000 2.470 71 D HA 0.427 5.069 4.640 0.004 0.000 0.226 71 D C -0.861 175.545 176.300 0.176 0.000 1.196 71 D CA 0.147 54.213 54.000 0.110 0.000 0.979 71 D CB -0.238 40.561 40.800 -0.000 0.000 1.059 71 D HN 0.272 nan 8.370 nan 0.000 0.515 72 S N 2.579 118.427 115.700 0.247 0.000 2.565 72 S HA 0.344 4.816 4.470 0.004 0.000 0.274 72 S C -2.233 172.466 174.600 0.166 0.000 1.144 72 S CA -1.015 57.306 58.200 0.201 0.000 0.849 72 S CB 1.550 64.909 63.200 0.265 0.000 1.103 72 S HN 0.036 nan 8.310 nan 0.000 0.455 73 P HA -0.065 nan 4.420 nan 0.000 0.217 73 P C 0.560 177.880 177.300 0.034 0.000 1.148 73 P CA 1.218 64.333 63.100 0.026 0.000 0.828 73 P CB 0.127 31.831 31.700 0.006 0.000 0.783 74 E N -2.792 117.464 120.200 0.094 0.000 2.347 74 E HA -0.061 4.291 4.350 0.004 0.000 0.196 74 E C 1.327 177.878 176.600 -0.082 0.000 1.008 74 E CA 0.782 57.203 56.400 0.034 0.000 0.852 74 E CB -0.363 29.466 29.700 0.215 0.000 0.783 74 E HN 0.284 nan 8.360 nan 0.000 0.505 75 F N -1.808 118.114 119.950 -0.048 0.000 2.282 75 F HA 0.101 4.626 4.527 -0.004 0.000 0.255 75 F C 1.617 177.516 175.800 0.165 0.000 0.959 75 F CA -0.246 57.752 58.000 -0.003 0.000 1.170 75 F CB -0.523 38.426 39.000 -0.085 0.000 1.376 75 F HN -0.111 nan 8.300 nan 0.000 0.709 76 Y N 1.537 122.055 120.300 0.362 0.000 2.207 76 Y HA -0.013 4.538 4.550 0.002 0.000 0.287 76 Y C 2.262 178.132 175.900 -0.049 0.000 1.156 76 Y CA 1.569 59.636 58.100 -0.055 0.000 1.182 76 Y CB -1.091 37.202 38.460 -0.278 0.000 0.979 76 Y HN 0.192 nan 8.280 nan 0.000 0.521 77 G N -0.067 108.714 108.800 -0.031 0.000 2.440 77 G HA2 -0.280 3.682 3.960 0.004 0.000 0.218 77 G HA3 -0.280 3.682 3.960 0.004 0.000 0.218 77 G C 1.817 176.647 174.900 -0.117 0.000 1.154 77 G CA 0.986 45.991 45.100 -0.158 0.000 0.767 77 G HN 0.395 nan 8.290 nan 0.000 0.552 78 K N -0.703 119.669 120.400 -0.046 0.000 2.097 78 K HA 0.012 4.334 4.320 0.004 0.000 0.205 78 K C 2.131 178.733 176.600 0.004 0.000 1.050 78 K CA 0.882 57.142 56.287 -0.045 0.000 0.938 78 K CB -0.271 32.178 32.500 -0.085 0.000 0.718 78 K HN 0.309 nan 8.250 nan 0.000 0.442 79 F N 3.143 123.059 119.950 -0.056 0.000 2.075 79 F HA -0.253 4.276 4.527 0.004 0.000 0.297 79 F C 2.045 177.735 175.800 -0.184 0.000 1.113 79 F CA 1.901 59.863 58.000 -0.063 0.000 1.218 79 F CB -0.285 38.777 39.000 0.104 0.000 0.984 79 F HN -0.099 nan 8.300 nan 0.000 0.472 80 K N -0.118 120.105 120.400 -0.294 0.000 2.103 80 K HA -0.224 4.098 4.320 0.004 0.000 0.207 80 K C 2.043 178.420 176.600 -0.373 0.000 1.048 80 K CA 1.825 57.854 56.287 -0.431 0.000 0.930 80 K CB -0.763 31.469 32.500 -0.446 0.000 0.716 80 K HN 0.323 nan 8.250 nan 0.000 0.444 81 E N 1.081 121.116 120.200 -0.275 0.000 2.047 81 E HA -0.112 4.241 4.350 0.004 0.000 0.191 81 E C 2.221 178.693 176.600 -0.212 0.000 0.987 81 E CA 1.595 57.875 56.400 -0.201 0.000 0.799 81 E CB -0.426 29.191 29.700 -0.138 0.000 0.752 81 E HN 0.483 nan 8.360 nan 0.000 0.449 82 G N 0.932 109.578 108.800 -0.256 0.000 2.446 82 G HA2 -0.229 3.733 3.960 0.004 0.000 0.217 82 G HA3 -0.229 3.733 3.960 0.004 0.000 0.217 82 G C 1.827 176.538 174.900 -0.314 0.000 1.168 82 G CA 1.177 46.137 45.100 -0.233 0.000 0.771 82 G HN 0.238 nan 8.290 nan 0.000 0.551 83 V N 1.611 121.138 119.914 -0.644 0.000 2.332 83 V HA -0.174 3.948 4.120 0.004 0.000 0.248 83 V C 3.328 179.298 176.094 -0.207 0.000 1.055 83 V CA 2.147 64.129 62.300 -0.531 0.000 1.038 83 V CB -0.881 30.486 31.823 -0.760 0.000 0.651 83 V HN 0.488 nan 8.190 nan 0.000 0.450 84 A N -1.250 121.440 122.820 -0.217 0.000 1.969 84 A HA -0.161 4.161 4.320 0.004 0.000 0.218 84 A C 2.431 179.968 177.584 -0.078 0.000 1.169 84 A CA 2.042 54.003 52.037 -0.126 0.000 0.635 84 A CB -0.439 18.482 19.000 -0.132 0.000 0.810 84 A HN 0.478 nan 8.150 nan 0.000 0.445 85 S N -2.145 113.507 115.700 -0.080 0.000 2.478 85 S HA 0.323 4.796 4.470 0.004 0.000 0.222 85 S C 1.453 176.051 174.600 -0.004 0.000 1.008 85 S CA 0.951 59.128 58.200 -0.039 0.000 0.928 85 S CB 0.036 63.213 63.200 -0.039 0.000 0.781 85 S HN 1.591 nan 8.310 nan 0.000 0.518 86 G N 2.379 111.191 108.800 0.019 0.000 2.143 86 G HA2 -0.255 3.708 3.960 0.004 0.000 0.249 86 G HA3 -0.255 3.708 3.960 0.004 0.000 0.249 86 G C -0.316 174.644 174.900 0.099 0.000 0.981 86 G CA 0.270 45.415 45.100 0.076 0.000 0.665 86 G HN 0.728 nan 8.290 nan 0.000 0.528 87 N N -1.418 117.339 118.700 0.095 0.000 2.371 87 N HA 0.746 5.488 4.740 0.004 0.000 0.280 87 N C -1.318 174.255 175.510 0.105 0.000 1.084 87 N CA -1.071 52.041 53.050 0.104 0.000 0.892 87 N CB 2.096 40.619 38.487 0.061 0.000 1.653 87 N HN 0.607 nan 8.380 nan 0.000 0.480 88 L N 1.337 122.650 121.223 0.149 0.000 2.588 88 L HA 0.668 5.010 4.340 0.004 0.000 0.263 88 L C -1.868 175.097 176.870 0.160 0.000 0.935 88 L CA -0.142 54.781 54.840 0.138 0.000 0.891 88 L CB 2.105 44.256 42.059 0.155 0.000 1.318 88 L HN 0.939 nan 8.230 nan 0.000 0.409 89 N N 2.311 121.101 118.700 0.150 0.000 2.747 89 N HA 0.553 5.295 4.740 0.004 0.000 0.262 89 N C -1.850 173.781 175.510 0.201 0.000 1.261 89 N CA -0.015 53.152 53.050 0.194 0.000 0.809 89 N CB 1.481 40.071 38.487 0.172 0.000 1.450 89 N HN 0.619 nan 8.380 nan 0.000 0.560 90 T N 2.321 117.039 114.554 0.273 0.000 2.932 90 T HA 0.614 4.966 4.350 0.004 0.000 0.318 90 T C -1.597 173.304 174.700 0.334 0.000 1.265 90 T CA -0.521 61.739 62.100 0.266 0.000 1.036 90 T CB 0.841 69.852 68.868 0.239 0.000 1.209 90 T HN 0.421 nan 8.240 nan 0.000 0.484 91 M N 5.578 125.335 119.600 0.262 0.000 2.267 91 M HA 0.715 5.197 4.480 0.004 0.000 0.289 91 M C -1.947 174.501 176.300 0.248 0.000 1.043 91 M CA -0.722 54.667 55.300 0.149 0.000 0.928 91 M CB 1.020 33.604 32.600 -0.026 0.000 1.613 91 M HN 0.716 nan 8.290 nan 0.000 0.450 92 F N 0.819 120.833 119.950 0.106 0.000 2.713 92 F HA 0.666 5.190 4.527 -0.005 0.000 0.311 92 F C -1.447 174.444 175.800 0.151 0.000 1.141 92 F CA -0.975 57.090 58.000 0.109 0.000 0.939 92 F CB 1.083 40.139 39.000 0.094 0.000 1.325 92 F HN 0.490 nan 8.300 nan 0.000 0.453 93 E N 0.716 121.122 120.200 0.344 0.000 2.248 93 E HA 0.503 4.855 4.350 0.004 0.000 0.272 93 E C -1.930 174.971 176.600 0.503 0.000 1.008 93 E CA -0.789 55.764 56.400 0.256 0.000 0.856 93 E CB 2.156 31.951 29.700 0.157 0.000 1.120 93 E HN 0.635 nan 8.360 nan 0.000 0.397 94 Y N -0.462 119.966 120.300 0.213 0.000 2.656 94 Y HA 0.238 4.805 4.550 0.028 0.000 0.334 94 Y C -1.166 174.837 175.900 0.172 0.000 1.179 94 Y CA -0.546 57.755 58.100 0.334 0.000 1.050 94 Y CB 2.258 41.109 38.460 0.652 0.000 1.308 94 Y HN 0.363 nan 8.280 nan 0.000 0.456 95 T N 4.529 119.087 114.554 0.008 0.000 2.786 95 T HA 0.462 4.814 4.350 0.004 0.000 0.283 95 T C -1.366 173.559 174.700 0.374 0.000 0.992 95 T CA -0.399 61.747 62.100 0.075 0.000 0.954 95 T CB 0.168 69.026 68.868 -0.017 0.000 0.934 95 T HN 0.222 nan 8.240 nan 0.000 0.440 96 F N 4.187 124.236 119.950 0.165 0.000 2.411 96 F HA 0.355 4.886 4.527 0.007 0.000 0.355 96 F C 0.947 176.809 175.800 0.105 0.000 1.117 96 F CA -1.904 56.197 58.000 0.167 0.000 1.139 96 F CB 0.855 39.960 39.000 0.175 0.000 1.120 96 F HN 0.598 nan 8.300 nan 0.000 0.493 97 D N 0.810 121.369 120.400 0.265 0.000 2.651 97 D HA 0.005 4.647 4.640 0.004 0.000 0.280 97 D C -0.688 175.717 176.300 0.174 0.000 1.496 97 D CA -0.187 53.917 54.000 0.174 0.000 0.792 97 D CB -0.980 39.891 40.800 0.119 0.000 1.144 97 D HN 0.239 nan 8.370 nan 0.000 0.470 98 Y N 2.423 122.738 120.300 0.024 0.000 2.452 98 Y HA 0.313 4.862 4.550 -0.002 0.000 0.348 98 Y C 0.818 176.713 175.900 -0.009 0.000 0.985 98 Y CA 0.083 58.173 58.100 -0.017 0.000 1.214 98 Y CB 0.212 38.627 38.460 -0.074 0.000 1.136 98 Y HN 0.071 nan 8.280 nan 0.000 0.523 99 Q N 3.834 123.420 119.800 -0.356 0.000 2.494 99 Q HA -0.244 4.098 4.340 0.004 0.000 0.266 99 Q C -0.921 174.993 176.000 -0.142 0.000 1.053 99 Q CA 1.314 56.902 55.803 -0.358 0.000 1.029 99 Q CB -1.163 27.216 28.738 -0.598 0.000 1.423 99 Q HN 0.819 nan 8.270 nan 0.000 0.516 100 M N -4.258 115.312 119.600 -0.050 0.000 2.682 100 M HA 0.509 4.991 4.480 0.004 0.000 0.272 100 M C -0.590 175.730 176.300 0.033 0.000 1.232 100 M CA -1.069 54.238 55.300 0.011 0.000 0.849 100 M CB 1.500 34.138 32.600 0.064 0.000 1.695 100 M HN -0.171 nan 8.290 nan 0.000 0.481 101 T N 2.213 116.790 114.554 0.038 0.000 2.916 101 T HA 0.303 4.655 4.350 0.004 0.000 0.303 101 T C -2.500 172.236 174.700 0.060 0.000 1.025 101 T CA -0.408 61.715 62.100 0.038 0.000 1.142 101 T CB -0.253 68.632 68.868 0.029 0.000 0.947 101 T HN 0.412 nan 8.240 nan 0.000 0.544 102 P HA 0.117 nan 4.420 nan 0.000 0.258 102 P C -0.564 176.768 177.300 0.053 0.000 1.187 102 P CA 0.171 63.310 63.100 0.065 0.000 0.767 102 P CB 0.052 31.777 31.700 0.042 0.000 0.770 103 T N 3.932 118.527 114.554 0.070 0.000 2.809 103 T HA 0.292 4.644 4.350 0.004 0.000 0.284 103 T C -0.125 174.536 174.700 -0.065 0.000 0.992 103 T CA -0.718 61.389 62.100 0.011 0.000 0.957 103 T CB 1.077 69.960 68.868 0.025 0.000 0.942 103 T HN 0.137 nan 8.240 nan 0.000 0.439 104 K N 3.070 123.428 120.400 -0.070 0.000 2.276 104 K HA 0.564 4.886 4.320 0.004 0.000 0.283 104 K C -0.348 176.158 176.600 -0.157 0.000 1.044 104 K CA -0.493 55.740 56.287 -0.090 0.000 0.944 104 K CB 0.368 32.843 32.500 -0.042 0.000 1.012 104 K HN 0.497 nan 8.250 nan 0.000 0.472 105 V N 0.259 120.047 119.914 -0.210 0.000 3.078 105 V HA 0.543 4.665 4.120 0.004 0.000 0.311 105 V C -1.110 174.905 176.094 -0.132 0.000 1.138 105 V CA -1.192 60.960 62.300 -0.248 0.000 1.007 105 V CB 1.724 33.236 31.823 -0.519 0.000 1.045 105 V HN 0.737 nan 8.190 nan 0.000 0.432 106 K N 1.818 122.134 120.400 -0.140 0.000 2.211 106 K HA 0.741 5.063 4.320 0.004 0.000 0.275 106 K C -1.312 175.294 176.600 0.010 0.000 1.024 106 K CA -0.502 55.738 56.287 -0.077 0.000 0.887 106 K CB 1.678 34.109 32.500 -0.115 0.000 1.084 106 K HN 0.723 nan 8.250 nan 0.000 0.463 107 V N 4.742 124.593 119.914 -0.105 0.000 2.459 107 V HA 0.242 4.364 4.120 0.004 0.000 0.295 107 V C -0.595 175.425 176.094 -0.124 0.000 1.029 107 V CA -0.756 61.451 62.300 -0.155 0.000 0.874 107 V CB 1.283 32.745 31.823 -0.602 0.000 0.985 107 V HN 0.825 nan 8.190 nan 0.000 0.438 108 H N 5.774 124.843 119.070 -0.002 0.000 2.646 108 H HA 0.566 5.123 4.556 0.002 0.000 0.328 108 H C -1.072 174.259 175.328 0.004 0.000 0.998 108 H CA -0.937 55.082 56.048 -0.049 0.000 1.225 108 H CB 1.262 30.893 29.762 -0.218 0.000 1.457 108 H HN 0.547 nan 8.280 nan 0.000 0.505 109 M N 5.059 124.679 119.600 0.033 0.000 2.238 109 M HA 0.276 4.758 4.480 0.004 0.000 0.350 109 M C -0.827 175.464 176.300 -0.014 0.000 1.138 109 M CA -0.317 54.975 55.300 -0.013 0.000 1.040 109 M CB 1.811 34.488 32.600 0.128 0.000 1.639 109 M HN 0.522 nan 8.290 nan 0.000 0.451 110 K N 2.515 122.913 120.400 -0.005 0.000 2.543 110 K HA 0.290 4.612 4.320 0.004 0.000 0.255 110 K C -1.241 175.515 176.600 0.259 0.000 0.934 110 K CA -0.800 55.552 56.287 0.108 0.000 0.810 110 K CB 2.382 34.883 32.500 0.002 0.000 1.315 110 K HN 0.608 nan 8.250 nan 0.000 0.433 111 K N 2.527 123.092 120.400 0.275 0.000 2.489 111 K HA 0.182 4.504 4.320 0.004 0.000 0.278 111 K C -0.268 176.391 176.600 0.099 0.000 1.000 111 K CA 0.130 56.514 56.287 0.161 0.000 1.012 111 K CB 0.677 33.242 32.500 0.108 0.000 0.903 111 K HN 0.644 nan 8.250 nan 0.000 0.485 112 A N 4.339 127.095 122.820 -0.106 0.000 2.310 112 A HA 0.088 4.410 4.320 0.004 0.000 0.260 112 A C 1.195 178.797 177.584 0.030 0.000 1.112 112 A CA -0.449 51.628 52.037 0.066 0.000 0.804 112 A CB 0.293 19.163 19.000 -0.216 0.000 1.081 112 A HN 0.956 nan 8.150 nan 0.000 0.499 113 L N -0.150 121.138 121.223 0.109 0.000 2.027 113 L HA -0.026 4.316 4.340 0.004 0.000 0.206 113 L C 1.525 178.393 176.870 -0.004 0.000 1.074 113 L CA 1.689 56.562 54.840 0.055 0.000 0.745 113 L CB -0.153 41.954 42.059 0.080 0.000 0.898 113 L HN 0.773 nan 8.230 nan 0.000 0.433 114 S N -1.278 114.412 115.700 -0.016 0.000 2.687 114 S HA 0.491 4.963 4.470 0.004 0.000 0.283 114 S C 0.597 175.138 174.600 -0.099 0.000 1.170 114 S CA -0.092 58.084 58.200 -0.041 0.000 1.008 114 S CB 1.139 64.328 63.200 -0.019 0.000 1.026 114 S HN 0.650 nan 8.310 nan 0.000 0.541 115 G N 2.408 111.159 108.800 -0.081 0.000 2.530 115 G HA2 -0.294 3.668 3.960 0.004 0.000 0.405 115 G HA3 -0.294 3.668 3.960 0.004 0.000 0.405 115 G C -0.261 174.549 174.900 -0.150 0.000 1.363 115 G CA 0.807 45.852 45.100 -0.091 0.000 0.927 115 G HN 0.809 nan 8.290 nan 0.000 0.525 116 D N 0.498 120.821 120.400 -0.129 0.000 3.110 116 D HA 0.481 5.123 4.640 0.004 0.000 0.254 116 D C 0.511 176.695 176.300 -0.194 0.000 1.283 116 D CA 0.672 54.591 54.000 -0.135 0.000 0.944 116 D CB -0.149 40.652 40.800 0.002 0.000 1.066 116 D HN 0.668 nan 8.370 nan 0.000 0.496 117 S N -0.351 115.097 115.700 -0.421 0.000 2.566 117 S HA 0.680 5.152 4.470 0.004 0.000 0.298 117 S C -0.826 173.353 174.600 -0.701 0.000 1.083 117 S CA -0.782 57.177 58.200 -0.401 0.000 0.978 117 S CB 1.380 64.353 63.200 -0.379 0.000 1.073 117 S HN 0.089 nan 8.310 nan 0.000 0.491 118 Y N -0.608 119.561 120.300 -0.219 0.000 2.492 118 Y HA 0.540 5.092 4.550 0.004 0.000 0.346 118 Y C -0.987 174.705 175.900 -0.347 0.000 0.997 118 Y CA -0.894 57.120 58.100 -0.144 0.000 1.025 118 Y CB 1.384 39.967 38.460 0.204 0.000 1.263 118 Y HN 0.786 nan 8.280 nan 0.000 0.454 119 W N 1.997 123.250 121.300 -0.080 0.000 2.438 119 W HA 0.710 5.371 4.660 0.001 0.000 0.324 119 W C -1.080 175.086 176.519 -0.588 0.000 1.119 119 W CA -0.825 56.232 57.345 -0.478 0.000 1.221 119 W CB 1.453 30.401 29.460 -0.854 0.000 1.253 119 W HN 0.097 nan 8.180 nan 0.000 0.555 120 V N 4.311 123.989 119.914 -0.393 0.000 2.409 120 V HA 0.383 4.505 4.120 0.004 0.000 0.290 120 V C -0.882 175.047 176.094 -0.275 0.000 1.017 120 V CA -0.958 61.159 62.300 -0.305 0.000 0.841 120 V CB 0.183 31.880 31.823 -0.211 0.000 1.003 120 V HN 0.252 nan 8.190 nan 0.000 0.426 121 F N 3.607 123.631 119.950 0.124 0.000 2.480 121 F HA 0.823 5.351 4.527 0.001 0.000 0.329 121 F C 0.011 176.051 175.800 0.401 0.000 1.091 121 F CA -1.126 57.015 58.000 0.235 0.000 0.972 121 F CB 2.087 41.102 39.000 0.025 0.000 1.150 121 F HN 0.167 nan 8.300 nan 0.000 0.467 122 V N 2.650 122.943 119.914 0.631 0.000 2.733 122 V HA 0.589 4.711 4.120 0.004 0.000 0.306 122 V C -0.843 175.356 176.094 0.175 0.000 1.084 122 V CA -1.126 61.393 62.300 0.366 0.000 0.905 122 V CB 2.179 34.196 31.823 0.323 0.000 1.010 122 V HN 0.803 nan 8.190 nan 0.000 0.424 123 K N 3.349 123.665 120.400 -0.140 0.000 2.508 123 K HA 0.750 5.072 4.320 0.004 0.000 0.260 123 K C -0.855 175.610 176.600 -0.225 0.000 0.949 123 K CA -1.146 54.994 56.287 -0.245 0.000 0.834 123 K CB 2.455 34.619 32.500 -0.561 0.000 1.365 123 K HN 0.472 nan 8.250 nan 0.000 0.437 124 R N 0.813 121.221 120.500 -0.153 0.000 2.641 124 R HA 0.292 4.634 4.340 0.004 0.000 0.269 124 R C 0.362 176.577 176.300 -0.142 0.000 1.074 124 R CA -0.529 55.493 56.100 -0.129 0.000 1.133 124 R CB 0.738 30.991 30.300 -0.079 0.000 1.029 124 R HN 0.588 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.847 119.914 -0.112 0.000 2.409 125 V HA 0.000 4.122 4.120 0.004 0.000 0.244 125 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 125 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556