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 1otb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT 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 0.000 176.133 176.300 -0.279 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 E N 2.280 122.360 120.200 -0.200 0.000 2.194 2 E HA 0.268 4.619 4.350 0.002 0.000 0.284 2 E C -0.857 175.674 176.600 -0.114 0.000 1.035 2 E CA -0.270 56.025 56.400 -0.175 0.000 0.836 2 E CB 0.682 30.302 29.700 -0.132 0.000 1.070 2 E HN 0.364 nan 8.360 nan 0.000 0.401 3 H N 1.955 121.004 119.070 -0.035 0.000 2.690 3 H HA 0.341 4.898 4.556 0.002 0.000 0.289 3 H C -0.482 174.840 175.328 -0.009 0.000 1.089 3 H CA -0.441 55.596 56.048 -0.017 0.000 1.299 3 H CB 0.560 30.317 29.762 -0.008 0.000 1.405 3 H HN 0.099 nan 8.280 nan 0.000 0.463 4 V N 2.287 122.289 119.914 0.147 0.000 2.668 4 V HA 0.473 4.594 4.120 0.002 0.000 0.304 4 V C 0.035 176.256 176.094 0.211 0.000 1.071 4 V CA -1.076 61.291 62.300 0.111 0.000 0.894 4 V CB 1.899 33.760 31.823 0.063 0.000 1.008 4 V HN 0.877 nan 8.190 nan 0.000 0.425 5 A N 4.027 126.907 122.820 0.102 0.000 2.327 5 A HA 0.746 5.068 4.320 0.002 0.000 0.283 5 A C -0.549 176.985 177.584 -0.084 0.000 1.127 5 A CA -0.350 51.735 52.037 0.080 0.000 0.810 5 A CB 0.362 19.368 19.000 0.009 0.000 1.066 5 A HN 0.872 nan 8.150 nan 0.000 0.492 6 F N 2.378 122.094 119.950 -0.391 0.000 2.608 6 F HA 0.369 4.900 4.527 0.006 0.000 0.380 6 F C 1.428 176.963 175.800 -0.443 0.000 1.083 6 F CA 1.641 59.158 58.000 -0.806 0.000 1.266 6 F CB 0.363 38.960 39.000 -0.672 0.000 1.076 6 F HN 1.208 nan 8.300 nan 0.000 0.574 7 G N 2.904 111.184 108.800 -0.866 0.000 2.176 7 G HA2 -0.270 3.692 3.960 0.002 0.000 0.253 7 G HA3 -0.270 3.692 3.960 0.002 0.000 0.253 7 G C 0.351 175.064 174.900 -0.313 0.000 0.979 7 G CA 0.126 44.879 45.100 -0.579 0.000 0.641 7 G HN 0.842 nan 8.290 nan 0.000 0.530 8 S N 0.494 116.036 115.700 -0.262 0.000 2.560 8 S HA 0.314 4.785 4.470 0.002 0.000 0.284 8 S C 1.390 175.930 174.600 -0.100 0.000 1.327 8 S CA -0.103 58.008 58.200 -0.148 0.000 1.055 8 S CB 1.169 64.287 63.200 -0.135 0.000 0.868 8 S HN 0.317 nan 8.310 nan 0.000 0.506 9 E N 1.854 122.017 120.200 -0.062 0.000 2.153 9 E HA -0.129 4.223 4.350 0.002 0.000 0.194 9 E C 0.785 177.379 176.600 -0.010 0.000 0.988 9 E CA 1.067 57.451 56.400 -0.027 0.000 0.811 9 E CB -0.152 29.536 29.700 -0.021 0.000 0.746 9 E HN 0.717 nan 8.360 nan 0.000 0.466 10 D N -0.901 119.483 120.400 -0.027 0.000 2.643 10 D HA 0.036 4.677 4.640 0.002 0.000 0.244 10 D C 1.415 177.695 176.300 -0.033 0.000 1.257 10 D CA -0.276 53.715 54.000 -0.014 0.000 0.831 10 D CB -0.672 40.121 40.800 -0.011 0.000 1.043 10 D HN 0.145 nan 8.370 nan 0.000 0.488 11 I N 1.208 121.737 120.570 -0.069 0.000 2.361 11 I HA -0.257 3.914 4.170 0.002 0.000 0.251 11 I C 2.183 178.230 176.117 -0.117 0.000 1.133 11 I CA 1.356 62.566 61.300 -0.149 0.000 1.413 11 I CB 0.203 38.018 38.000 -0.308 0.000 1.073 11 I HN 0.026 nan 8.210 nan 0.000 0.424 12 E N 0.417 120.610 120.200 -0.012 0.000 2.208 12 E HA -0.234 4.118 4.350 0.002 0.000 0.193 12 E C 1.381 178.033 176.600 0.086 0.000 0.988 12 E CA 1.379 57.832 56.400 0.087 0.000 0.828 12 E CB -0.662 29.153 29.700 0.192 0.000 0.763 12 E HN 0.536 nan 8.360 nan 0.000 0.478 13 N N 0.735 119.460 118.700 0.041 0.000 2.171 13 N HA -0.060 4.681 4.740 0.002 0.000 0.184 13 N C 1.719 177.242 175.510 0.021 0.000 1.021 13 N CA 2.117 55.190 53.050 0.037 0.000 0.854 13 N CB -0.446 38.054 38.487 0.022 0.000 0.994 13 N HN 0.170 nan 8.380 nan 0.000 0.426 14 T N 0.591 115.138 114.554 -0.012 0.000 2.746 14 T HA -0.035 4.316 4.350 0.002 0.000 0.267 14 T C 1.480 176.164 174.700 -0.027 0.000 1.039 14 T CA 0.783 62.867 62.100 -0.026 0.000 1.142 14 T CB -0.188 68.649 68.868 -0.052 0.000 0.866 14 T HN 0.029 nan 8.240 nan 0.000 0.444 15 L N 0.922 122.110 121.223 -0.058 0.000 2.478 15 L HA 0.329 4.670 4.340 0.002 0.000 0.223 15 L C 2.516 179.455 176.870 0.115 0.000 1.140 15 L CA 0.353 55.156 54.840 -0.062 0.000 0.842 15 L CB -0.983 40.867 42.059 -0.348 0.000 0.953 15 L HN 0.203 nan 8.230 nan 0.000 0.452 16 A N 0.311 123.212 122.820 0.136 0.000 2.070 16 A HA -0.199 4.123 4.320 0.002 0.000 0.220 16 A C 2.207 179.856 177.584 0.107 0.000 1.159 16 A CA 1.588 53.721 52.037 0.161 0.000 0.656 16 A CB -0.439 18.632 19.000 0.118 0.000 0.800 16 A HN 0.577 nan 8.150 nan 0.000 0.453 17 K N -1.132 119.309 120.400 0.069 0.000 2.400 17 K HA 0.196 4.517 4.320 0.002 0.000 0.194 17 K C 0.310 176.939 176.600 0.048 0.000 1.033 17 K CA 0.062 56.377 56.287 0.047 0.000 1.021 17 K CB -0.077 32.438 32.500 0.026 0.000 0.808 17 K HN 0.451 nan 8.250 nan 0.000 0.505 18 M N 3.439 123.076 119.600 0.061 0.000 2.216 18 M HA 0.113 4.594 4.480 0.002 0.000 0.356 18 M C -0.559 175.791 176.300 0.084 0.000 1.205 18 M CA -0.782 54.551 55.300 0.055 0.000 1.122 18 M CB 1.065 33.686 32.600 0.035 0.000 1.571 18 M HN 0.116 nan 8.290 nan 0.000 0.464 19 D N 1.289 121.724 120.400 0.058 0.000 2.433 19 D HA 0.088 4.729 4.640 0.002 0.000 0.255 19 D C 0.421 176.760 176.300 0.065 0.000 1.226 19 D CA -0.511 53.524 54.000 0.059 0.000 1.015 19 D CB 0.498 41.321 40.800 0.038 0.000 1.091 19 D HN 0.588 nan 8.370 nan 0.000 0.527 20 D N -0.116 120.322 120.400 0.062 0.000 2.149 20 D HA -0.144 4.498 4.640 0.002 0.000 0.198 20 D C 1.978 178.307 176.300 0.047 0.000 0.990 20 D CA 1.446 55.487 54.000 0.068 0.000 0.839 20 D CB -0.797 40.041 40.800 0.063 0.000 0.948 20 D HN 0.626 nan 8.370 nan 0.000 0.460 21 G N 0.895 109.714 108.800 0.031 0.000 2.418 21 G HA2 -0.281 3.681 3.960 0.002 0.000 0.217 21 G HA3 -0.281 3.681 3.960 0.002 0.000 0.217 21 G C 1.665 176.566 174.900 0.002 0.000 1.158 21 G CA 0.458 45.568 45.100 0.016 0.000 0.771 21 G HN 0.287 nan 8.290 nan 0.000 0.545 22 Q N -0.314 119.487 119.800 0.002 0.000 2.119 22 Q HA 0.138 4.480 4.340 0.002 0.000 0.201 22 Q C 2.578 178.558 176.000 -0.033 0.000 0.972 22 Q CA 0.542 56.334 55.803 -0.019 0.000 0.847 22 Q CB -0.209 28.521 28.738 -0.013 0.000 0.903 22 Q HN 0.396 nan 8.270 nan 0.000 0.433 23 L N 0.809 122.030 121.223 -0.004 0.000 2.131 23 L HA -0.197 4.144 4.340 0.002 0.000 0.210 23 L C 1.322 178.163 176.870 -0.049 0.000 1.092 23 L CA 0.760 55.590 54.840 -0.017 0.000 0.759 23 L CB -0.211 41.889 42.059 0.068 0.000 0.903 23 L HN 0.215 nan 8.230 nan 0.000 0.435 24 D N -0.193 120.193 120.400 -0.022 0.000 2.350 24 D HA -0.082 4.559 4.640 0.002 0.000 0.216 24 D C 1.890 178.155 176.300 -0.058 0.000 0.968 24 D CA 0.990 54.975 54.000 -0.025 0.000 0.894 24 D CB 0.008 40.809 40.800 0.002 0.000 0.909 24 D HN 0.316 nan 8.370 nan 0.000 0.520 25 G N -0.207 108.546 108.800 -0.080 0.000 2.985 25 G HA2 0.132 4.094 3.960 0.002 0.000 0.209 25 G HA3 0.132 4.094 3.960 0.002 0.000 0.209 25 G C 0.682 175.493 174.900 -0.149 0.000 1.165 25 G CA -0.251 44.790 45.100 -0.098 0.000 0.776 25 G HN 0.165 nan 8.290 nan 0.000 0.541 26 L N 0.198 121.284 121.223 -0.229 0.000 2.464 26 L HA 0.339 4.680 4.340 0.002 0.000 0.264 26 L C 1.780 178.446 176.870 -0.339 0.000 1.199 26 L CA -0.474 54.118 54.840 -0.414 0.000 0.818 26 L CB 1.196 42.791 42.059 -0.773 0.000 1.102 26 L HN 0.095 nan 8.230 nan 0.000 0.473 27 A N 2.196 124.826 122.820 -0.316 0.000 2.238 27 A HA 0.167 4.489 4.320 0.002 0.000 0.208 27 A C 0.165 177.776 177.584 0.045 0.000 1.177 27 A CA 0.371 52.377 52.037 -0.052 0.000 0.804 27 A CB -0.487 18.581 19.000 0.112 0.000 0.823 27 A HN 0.569 nan 8.150 nan 0.000 0.482 28 F N -3.951 116.034 119.950 0.058 0.000 2.629 28 F HA 0.738 5.265 4.527 0.001 0.000 0.316 28 F C 0.325 176.194 175.800 0.115 0.000 1.081 28 F CA -1.524 56.535 58.000 0.098 0.000 0.954 28 F CB 0.464 39.587 39.000 0.204 0.000 1.337 28 F HN -0.022 nan 8.300 nan 0.000 0.474 29 G N 0.219 109.231 108.800 0.353 0.000 2.442 29 G HA2 0.525 4.487 3.960 0.002 0.000 0.249 29 G HA3 0.525 4.487 3.960 0.002 0.000 0.249 29 G C -1.202 173.932 174.900 0.389 0.000 1.263 29 G CA -0.064 45.175 45.100 0.232 0.000 0.846 29 G HN 1.181 nan 8.290 nan 0.000 0.555 30 A N 1.876 124.816 122.820 0.200 0.000 2.408 30 A HA 0.724 5.045 4.320 0.002 0.000 0.295 30 A C -0.647 177.003 177.584 0.111 0.000 1.040 30 A CA -0.564 51.660 52.037 0.312 0.000 0.707 30 A CB 1.159 20.384 19.000 0.375 0.000 1.235 30 A HN 0.667 nan 8.150 nan 0.000 0.418 31 I N 1.364 121.984 120.570 0.083 0.000 2.498 31 I HA 0.421 4.593 4.170 0.002 0.000 0.290 31 I C -0.161 175.959 176.117 0.004 0.000 1.032 31 I CA -0.419 60.867 61.300 -0.023 0.000 1.073 31 I CB 2.244 40.112 38.000 -0.219 0.000 1.251 31 I HN 0.766 nan 8.210 nan 0.000 0.426 32 Q N 6.261 125.998 119.800 -0.105 0.000 2.316 32 Q HA 0.673 5.014 4.340 0.002 0.000 0.264 32 Q C -1.731 174.124 176.000 -0.242 0.000 0.987 32 Q CA -0.650 54.901 55.803 -0.419 0.000 0.852 32 Q CB 1.880 30.189 28.738 -0.716 0.000 1.287 32 Q HN 0.603 nan 8.270 nan 0.000 0.448 33 L N 2.867 123.983 121.223 -0.179 0.000 2.342 33 L HA 0.444 4.785 4.340 0.002 0.000 0.271 33 L C -0.136 176.807 176.870 0.122 0.000 1.008 33 L CA -1.140 53.686 54.840 -0.024 0.000 0.818 33 L CB 1.623 43.684 42.059 0.003 0.000 1.296 33 L HN 0.781 nan 8.230 nan 0.000 0.427 34 D N 0.856 121.342 120.400 0.145 0.000 2.447 34 D HA 0.095 4.737 4.640 0.002 0.000 0.265 34 D C 1.183 177.729 176.300 0.410 0.000 1.250 34 D CA -0.275 53.851 54.000 0.210 0.000 1.046 34 D CB 0.803 41.671 40.800 0.113 0.000 1.095 34 D HN 0.562 nan 8.370 nan 0.000 0.555 35 G N -1.234 107.777 108.800 0.351 0.000 2.559 35 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 35 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 35 G C 0.779 175.843 174.900 0.273 0.000 1.126 35 G CA 0.249 45.515 45.100 0.276 0.000 0.778 35 G HN 0.450 nan 8.290 nan 0.000 0.543 36 D N -0.213 120.354 120.400 0.279 0.000 2.339 36 D HA 0.183 4.824 4.640 0.002 0.000 0.217 36 D C 1.962 178.472 176.300 0.349 0.000 1.050 36 D CA 0.809 54.973 54.000 0.273 0.000 0.856 36 D CB 0.234 41.134 40.800 0.168 0.000 0.922 36 D HN 0.331 nan 8.370 nan 0.000 0.518 37 G N 0.967 109.997 108.800 0.383 0.000 2.141 37 G HA2 -0.246 3.716 3.960 0.002 0.000 0.231 37 G HA3 -0.246 3.716 3.960 0.002 0.000 0.231 37 G C 0.190 175.126 174.900 0.059 0.000 0.984 37 G CA -0.429 44.804 45.100 0.221 0.000 0.660 37 G HN 0.184 nan 8.290 nan 0.000 0.525 38 N N 0.229 118.978 118.700 0.081 0.000 2.530 38 N HA 0.411 5.152 4.740 0.002 0.000 0.273 38 N C 0.582 176.089 175.510 -0.006 0.000 1.173 38 N CA -0.050 53.016 53.050 0.026 0.000 0.967 38 N CB 0.920 39.429 38.487 0.036 0.000 1.109 38 N HN 0.306 nan 8.380 nan 0.000 0.453 39 I N 2.651 123.209 120.570 -0.019 0.000 2.352 39 I HA 0.037 4.208 4.170 0.002 0.000 0.290 39 I C 1.415 177.525 176.117 -0.012 0.000 1.036 39 I CA -0.149 61.140 61.300 -0.020 0.000 1.336 39 I CB 0.679 38.688 38.000 0.014 0.000 1.407 39 I HN 0.355 nan 8.210 nan 0.000 0.497 40 L N 5.090 126.296 121.223 -0.028 0.000 2.316 40 L HA 0.194 4.535 4.340 0.002 0.000 0.207 40 L C 0.627 177.497 176.870 0.000 0.000 1.070 40 L CA 0.520 55.343 54.840 -0.029 0.000 0.820 40 L CB -0.107 41.907 42.059 -0.075 0.000 0.992 40 L HN 0.609 nan 8.230 nan 0.000 0.466 41 Q N -0.942 118.871 119.800 0.022 0.000 2.416 41 Q HA 0.402 4.743 4.340 0.002 0.000 0.281 41 Q C -1.904 174.211 176.000 0.193 0.000 1.067 41 Q CA -0.527 55.335 55.803 0.099 0.000 0.809 41 Q CB 3.323 32.129 28.738 0.112 0.000 1.418 41 Q HN -0.028 nan 8.270 nan 0.000 0.411 42 Y N 2.408 122.744 120.300 0.060 0.000 2.287 42 Y HA 0.182 4.732 4.550 0.001 0.000 0.321 42 Y C -1.060 174.885 175.900 0.076 0.000 1.173 42 Y CA -0.806 57.332 58.100 0.064 0.000 1.124 42 Y CB 0.941 39.422 38.460 0.035 0.000 1.201 42 Y HN 0.775 nan 8.280 nan 0.000 0.421 43 N N 3.292 122.001 118.700 0.014 0.000 2.447 43 N HA 0.447 5.188 4.740 0.002 0.000 0.271 43 N C 0.706 176.252 175.510 0.060 0.000 1.226 43 N CA 0.126 53.207 53.050 0.053 0.000 0.980 43 N CB 1.315 39.811 38.487 0.016 0.000 1.206 43 N HN 0.643 nan 8.380 nan 0.000 0.558 44 A N 0.185 123.039 122.820 0.056 0.000 1.930 44 A HA 0.061 4.383 4.320 0.002 0.000 0.217 44 A C 2.150 179.763 177.584 0.049 0.000 1.175 44 A CA 2.049 54.126 52.037 0.066 0.000 0.627 44 A CB -1.368 17.656 19.000 0.039 0.000 0.815 44 A HN 0.883 nan 8.150 nan 0.000 0.443 45 A N -0.299 122.528 122.820 0.011 0.000 1.933 45 A HA -0.131 4.191 4.320 0.002 0.000 0.218 45 A C 1.950 179.559 177.584 0.042 0.000 1.175 45 A CA 2.089 54.138 52.037 0.021 0.000 0.628 45 A CB -0.413 18.584 19.000 -0.005 0.000 0.814 45 A HN 0.547 nan 8.150 nan 0.000 0.444 46 E N 0.071 120.263 120.200 -0.012 0.000 2.072 46 E HA -0.045 4.307 4.350 0.002 0.000 0.191 46 E C 1.991 178.642 176.600 0.085 0.000 0.985 46 E CA 1.531 57.898 56.400 -0.055 0.000 0.801 46 E CB -0.792 28.642 29.700 -0.443 0.000 0.750 46 E HN 0.388 nan 8.360 nan 0.000 0.452 47 G N 0.240 109.149 108.800 0.182 0.000 2.432 47 G HA2 -0.252 3.710 3.960 0.002 0.000 0.219 47 G HA3 -0.252 3.710 3.960 0.002 0.000 0.219 47 G C 1.180 176.174 174.900 0.157 0.000 1.135 47 G CA 0.980 46.242 45.100 0.270 0.000 0.767 47 G HN 0.243 nan 8.290 nan 0.000 0.550 48 D N 0.557 121.025 120.400 0.113 0.000 2.144 48 D HA -0.047 4.594 4.640 0.002 0.000 0.200 48 D C 2.500 178.860 176.300 0.099 0.000 0.978 48 D CA 0.434 54.487 54.000 0.088 0.000 0.833 48 D CB -0.075 40.764 40.800 0.065 0.000 0.961 48 D HN 0.391 nan 8.370 nan 0.000 0.470 49 I N 0.533 121.176 120.570 0.121 0.000 2.286 49 I HA -0.179 3.993 4.170 0.002 0.000 0.245 49 I C 2.262 178.483 176.117 0.172 0.000 1.104 49 I CA 1.500 62.886 61.300 0.144 0.000 1.397 49 I CB -0.106 37.998 38.000 0.174 0.000 1.072 49 I HN 0.071 nan 8.210 nan 0.000 0.417 50 T N -3.326 111.341 114.554 0.189 0.000 3.001 50 T HA 0.347 4.699 4.350 0.002 0.000 0.251 50 T C 1.538 176.315 174.700 0.128 0.000 1.040 50 T CA 0.481 62.693 62.100 0.188 0.000 0.985 50 T CB 0.916 69.915 68.868 0.219 0.000 1.011 50 T HN 0.466 nan 8.240 nan 0.000 0.509 51 G N 1.643 110.513 108.800 0.117 0.000 2.199 51 G HA2 -0.253 3.708 3.960 0.002 0.000 0.254 51 G HA3 -0.253 3.708 3.960 0.002 0.000 0.254 51 G C 0.152 175.090 174.900 0.063 0.000 0.982 51 G CA -0.128 45.017 45.100 0.075 0.000 0.632 51 G HN 0.669 nan 8.290 nan 0.000 0.529 52 R N 1.161 121.716 120.500 0.092 0.000 2.539 52 R HA 0.484 4.826 4.340 0.002 0.000 0.275 52 R C -0.023 176.291 176.300 0.023 0.000 1.077 52 R CA -0.514 55.597 56.100 0.019 0.000 1.097 52 R CB 0.492 30.763 30.300 -0.048 0.000 1.018 52 R HN 0.245 nan 8.270 nan 0.000 0.483 53 D N 3.084 123.457 120.400 -0.045 0.000 2.316 53 D HA 0.124 4.766 4.640 0.002 0.000 0.245 53 D C -1.683 174.567 176.300 -0.084 0.000 1.171 53 D CA -2.025 51.960 54.000 -0.026 0.000 0.856 53 D CB 1.452 42.233 40.800 -0.031 0.000 1.090 53 D HN 0.164 nan 8.370 nan 0.000 0.476 54 P HA -0.142 nan 4.420 nan 0.000 0.216 54 P C 0.810 178.071 177.300 -0.064 0.000 1.150 54 P CA 1.341 64.444 63.100 0.005 0.000 0.843 54 P CB 0.414 32.241 31.700 0.211 0.000 0.787 55 K N -0.780 119.603 120.400 -0.027 0.000 2.288 55 K HA -0.039 4.282 4.320 0.002 0.000 0.201 55 K C 2.086 178.650 176.600 -0.060 0.000 1.048 55 K CA 0.986 57.256 56.287 -0.028 0.000 0.956 55 K CB -0.407 32.088 32.500 -0.008 0.000 0.746 55 K HN 0.268 nan 8.250 nan 0.000 0.461 56 Q N -0.178 119.569 119.800 -0.088 0.000 2.389 56 Q HA -0.018 4.323 4.340 0.002 0.000 0.204 56 Q C 1.567 177.488 176.000 -0.132 0.000 0.944 56 Q CA 1.106 56.853 55.803 -0.094 0.000 0.908 56 Q CB 0.402 29.089 28.738 -0.084 0.000 1.002 56 Q HN 0.305 nan 8.270 nan 0.000 0.493 57 V N -2.803 116.984 119.914 -0.212 0.000 3.644 57 V HA 0.135 4.257 4.120 0.002 0.000 0.267 57 V C 0.970 176.962 176.094 -0.170 0.000 1.277 57 V CA -0.180 61.972 62.300 -0.248 0.000 1.096 57 V CB -0.015 31.527 31.823 -0.467 0.000 0.828 57 V HN 0.041 nan 8.190 nan 0.000 0.446 58 I N 2.831 123.329 120.570 -0.121 0.000 2.683 58 I HA 0.380 4.551 4.170 0.002 0.000 0.286 58 I C 1.625 177.716 176.117 -0.044 0.000 1.175 58 I CA 1.807 63.077 61.300 -0.051 0.000 1.429 58 I CB -0.152 37.837 38.000 -0.018 0.000 1.371 58 I HN 0.549 nan 8.210 nan 0.000 0.569 59 G N 5.766 114.548 108.800 -0.030 0.000 2.241 59 G HA2 -0.206 3.755 3.960 0.002 0.000 0.244 59 G HA3 -0.206 3.755 3.960 0.002 0.000 0.244 59 G C 0.548 175.430 174.900 -0.029 0.000 0.998 59 G CA -0.345 44.741 45.100 -0.024 0.000 0.621 59 G HN 0.500 nan 8.290 nan 0.000 0.519 60 K N 0.768 121.140 120.400 -0.046 0.000 2.107 60 K HA 0.271 4.593 4.320 0.002 0.000 0.251 60 K C -0.032 176.540 176.600 -0.046 0.000 1.012 60 K CA -0.702 55.553 56.287 -0.053 0.000 0.920 60 K CB 0.514 32.966 32.500 -0.080 0.000 1.033 60 K HN 0.255 nan 8.250 nan 0.000 0.478 61 N N 1.555 120.221 118.700 -0.057 0.000 2.434 61 N HA 0.010 4.751 4.740 0.002 0.000 0.272 61 N C 0.585 176.013 175.510 -0.136 0.000 1.040 61 N CA -0.034 52.981 53.050 -0.057 0.000 0.956 61 N CB 0.441 38.908 38.487 -0.033 0.000 1.108 61 N HN 0.405 nan 8.380 nan 0.000 0.481 62 F N 4.408 124.120 119.950 -0.396 0.000 2.134 62 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 62 F C 1.092 176.450 175.800 -0.736 0.000 1.097 62 F CA 1.562 59.182 58.000 -0.634 0.000 1.264 62 F CB -0.075 38.368 39.000 -0.927 0.000 1.001 62 F HN 0.514 nan 8.300 nan 0.000 0.479 63 F N 0.206 119.923 119.950 -0.387 0.000 2.335 63 F HA 0.046 4.572 4.527 -0.001 0.000 0.296 63 F C 2.383 177.886 175.800 -0.495 0.000 1.091 63 F CA 1.198 58.829 58.000 -0.615 0.000 1.399 63 F CB -0.753 37.651 39.000 -0.994 0.000 1.067 63 F HN -0.113 nan 8.300 nan 0.000 0.520 64 K N -0.105 120.174 120.400 -0.202 0.000 2.128 64 K HA -0.060 4.261 4.320 0.002 0.000 0.202 64 K C 1.104 177.582 176.600 -0.204 0.000 1.050 64 K CA 1.461 57.650 56.287 -0.163 0.000 0.966 64 K CB 0.122 32.570 32.500 -0.085 0.000 0.759 64 K HN 0.058 nan 8.250 nan 0.000 0.454 65 D N -0.432 119.837 120.400 -0.218 0.000 2.725 65 D HA -0.019 4.622 4.640 0.002 0.000 0.269 65 D C 1.927 178.093 176.300 -0.223 0.000 1.018 65 D CA 0.657 54.550 54.000 -0.178 0.000 0.956 65 D CB 0.135 40.861 40.800 -0.123 0.000 1.141 65 D HN 0.007 nan 8.370 nan 0.000 0.478 66 V N 0.887 120.615 119.914 -0.309 0.000 2.500 66 V HA 0.166 4.288 4.120 0.002 0.000 0.243 66 V C 1.239 177.068 176.094 -0.441 0.000 1.039 66 V CA 1.275 63.389 62.300 -0.310 0.000 1.053 66 V CB -0.076 31.572 31.823 -0.292 0.000 0.695 66 V HN 0.203 nan 8.190 nan 0.000 0.463 67 A N 0.294 122.646 122.820 -0.780 0.000 3.297 67 A HA 0.501 4.822 4.320 0.002 0.000 0.304 67 A C -1.448 175.694 177.584 -0.736 0.000 0.963 67 A CA -0.781 50.708 52.037 -0.915 0.000 0.935 67 A CB 0.214 18.169 19.000 -1.742 0.000 1.093 67 A HN 0.310 nan 8.150 nan 0.000 0.480 68 P HA -0.147 nan 4.420 nan 0.000 0.222 68 P C 1.687 178.809 177.300 -0.297 0.000 1.147 68 P CA 1.576 64.385 63.100 -0.484 0.000 0.790 68 P CB -0.407 30.921 31.700 -0.620 0.000 0.780 69 C N -1.028 118.119 119.300 -0.255 0.000 2.437 69 C HA 0.007 4.469 4.460 0.002 0.000 0.283 69 C C 2.485 177.557 174.990 0.137 0.000 1.424 69 C CA 1.193 60.212 59.018 0.001 0.000 1.782 69 C CB -2.429 25.380 27.740 0.115 0.000 1.833 69 C HN 0.347 nan 8.230 nan 0.000 0.532 70 T N -3.381 111.109 114.554 -0.107 0.000 3.107 70 T HA 0.052 4.403 4.350 0.002 0.000 0.249 70 T C 0.333 175.071 174.700 0.063 0.000 1.096 70 T CA 0.643 62.631 62.100 -0.187 0.000 1.012 70 T CB -0.515 67.809 68.868 -0.907 0.000 0.977 70 T HN 0.500 nan 8.240 nan 0.000 0.527 71 D N 3.005 123.432 120.400 0.046 0.000 2.470 71 D HA 0.340 4.981 4.640 0.002 0.000 0.226 71 D C -0.386 176.022 176.300 0.181 0.000 1.196 71 D CA -0.036 54.037 54.000 0.121 0.000 0.979 71 D CB -0.103 40.697 40.800 0.001 0.000 1.059 71 D HN 0.560 nan 8.370 nan 0.000 0.515 72 S N 1.987 117.835 115.700 0.246 0.000 2.567 72 S HA 0.462 4.933 4.470 0.002 0.000 0.270 72 S C -2.523 172.181 174.600 0.174 0.000 1.152 72 S CA -1.080 57.243 58.200 0.205 0.000 0.835 72 S CB 1.842 65.207 63.200 0.274 0.000 1.115 72 S HN -0.040 nan 8.310 nan 0.000 0.459 73 P HA 0.023 nan 4.420 nan 0.000 0.220 73 P C 0.657 177.988 177.300 0.051 0.000 1.148 73 P CA 1.136 64.262 63.100 0.043 0.000 0.803 73 P CB 0.002 31.713 31.700 0.018 0.000 0.782 74 E N -2.847 117.424 120.200 0.118 0.000 2.358 74 E HA -0.031 4.320 4.350 0.002 0.000 0.195 74 E C 1.171 177.756 176.600 -0.024 0.000 1.010 74 E CA 0.693 57.129 56.400 0.061 0.000 0.856 74 E CB -0.271 29.560 29.700 0.218 0.000 0.795 74 E HN 0.261 nan 8.360 nan 0.000 0.504 75 F N -1.814 118.131 119.950 -0.009 0.000 1.965 75 F HA 0.107 4.631 4.527 -0.005 0.000 0.237 75 F C 1.495 177.400 175.800 0.176 0.000 1.132 75 F CA -0.320 57.701 58.000 0.034 0.000 1.272 75 F CB -0.623 38.343 39.000 -0.056 0.000 1.657 75 F HN -0.100 nan 8.300 nan 0.000 0.525 76 Y N 1.650 122.145 120.300 0.325 0.000 2.207 76 Y HA -0.006 4.544 4.550 0.001 0.000 0.287 76 Y C 2.277 178.133 175.900 -0.073 0.000 1.156 76 Y CA 1.699 59.693 58.100 -0.176 0.000 1.182 76 Y CB -1.075 37.120 38.460 -0.440 0.000 0.979 76 Y HN 0.201 nan 8.280 nan 0.000 0.521 77 G N -0.009 108.781 108.800 -0.017 0.000 2.440 77 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 77 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 77 G C 1.793 176.639 174.900 -0.091 0.000 1.154 77 G CA 1.023 46.039 45.100 -0.140 0.000 0.767 77 G HN 0.415 nan 8.290 nan 0.000 0.552 78 K N -0.606 119.784 120.400 -0.016 0.000 2.057 78 K HA 0.007 4.328 4.320 0.002 0.000 0.206 78 K C 2.152 178.771 176.600 0.032 0.000 1.050 78 K CA 1.015 57.292 56.287 -0.016 0.000 0.935 78 K CB -0.315 32.152 32.500 -0.056 0.000 0.715 78 K HN 0.323 nan 8.250 nan 0.000 0.439 79 F N 3.239 123.181 119.950 -0.014 0.000 2.095 79 F HA -0.272 4.257 4.527 0.003 0.000 0.298 79 F C 2.108 177.812 175.800 -0.161 0.000 1.104 79 F CA 1.966 59.952 58.000 -0.024 0.000 1.232 79 F CB -0.114 38.978 39.000 0.154 0.000 0.987 79 F HN -0.094 nan 8.300 nan 0.000 0.475 80 K N -0.001 120.303 120.400 -0.160 0.000 2.148 80 K HA -0.174 4.148 4.320 0.002 0.000 0.204 80 K C 1.801 178.220 176.600 -0.303 0.000 1.050 80 K CA 1.716 57.811 56.287 -0.320 0.000 0.942 80 K CB -0.700 31.576 32.500 -0.374 0.000 0.724 80 K HN 0.277 nan 8.250 nan 0.000 0.446 81 E N 0.811 120.876 120.200 -0.224 0.000 2.106 81 E HA -0.037 4.315 4.350 0.002 0.000 0.192 81 E C 2.037 178.529 176.600 -0.179 0.000 0.984 81 E CA 1.646 57.944 56.400 -0.169 0.000 0.806 81 E CB -0.721 28.909 29.700 -0.118 0.000 0.750 81 E HN 0.457 nan 8.360 nan 0.000 0.458 82 G N -0.136 108.529 108.800 -0.225 0.000 2.418 82 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 82 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 82 G C 1.700 176.430 174.900 -0.283 0.000 1.158 82 G CA 1.013 45.986 45.100 -0.211 0.000 0.771 82 G HN 0.248 nan 8.290 nan 0.000 0.545 83 V N 1.582 121.157 119.914 -0.566 0.000 2.295 83 V HA -0.129 3.992 4.120 0.002 0.000 0.246 83 V C 3.333 179.305 176.094 -0.203 0.000 1.049 83 V CA 2.041 64.028 62.300 -0.522 0.000 1.024 83 V CB -0.903 30.449 31.823 -0.785 0.000 0.648 83 V HN 0.470 nan 8.190 nan 0.000 0.447 84 A N -0.747 121.956 122.820 -0.196 0.000 1.933 84 A HA -0.201 4.121 4.320 0.002 0.000 0.218 84 A C 2.460 180.004 177.584 -0.068 0.000 1.175 84 A CA 2.288 54.259 52.037 -0.110 0.000 0.628 84 A CB -0.599 18.334 19.000 -0.113 0.000 0.814 84 A HN 0.488 nan 8.150 nan 0.000 0.444 85 S N -2.008 113.651 115.700 -0.069 0.000 2.436 85 S HA 0.293 4.764 4.470 0.002 0.000 0.228 85 S C 1.476 176.071 174.600 -0.009 0.000 1.014 85 S CA 1.026 59.204 58.200 -0.036 0.000 0.950 85 S CB -0.100 63.077 63.200 -0.038 0.000 0.784 85 S HN 1.677 nan 8.310 nan 0.000 0.504 86 G N 2.331 111.136 108.800 0.008 0.000 2.147 86 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 86 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 86 G C -0.170 174.767 174.900 0.062 0.000 1.005 86 G CA 0.318 45.449 45.100 0.052 0.000 0.713 86 G HN 0.672 nan 8.290 nan 0.000 0.515 87 N N -1.358 117.377 118.700 0.059 0.000 2.367 87 N HA 0.643 5.385 4.740 0.002 0.000 0.278 87 N C -1.747 173.804 175.510 0.068 0.000 1.117 87 N CA -0.995 52.093 53.050 0.064 0.000 0.867 87 N CB 1.999 40.510 38.487 0.040 0.000 1.649 87 N HN 0.540 nan 8.380 nan 0.000 0.479 88 L N 2.819 124.102 121.223 0.100 0.000 2.588 88 L HA 0.576 4.917 4.340 0.002 0.000 0.263 88 L C -2.077 174.868 176.870 0.125 0.000 0.935 88 L CA -0.322 54.580 54.840 0.103 0.000 0.891 88 L CB 1.891 44.025 42.059 0.126 0.000 1.318 88 L HN 0.809 nan 8.230 nan 0.000 0.409 89 N N 2.484 121.263 118.700 0.131 0.000 2.875 89 N HA 0.477 5.218 4.740 0.002 0.000 0.253 89 N C -1.915 173.717 175.510 0.203 0.000 1.296 89 N CA 0.043 53.201 53.050 0.180 0.000 0.816 89 N CB 1.344 39.927 38.487 0.160 0.000 1.504 89 N HN 0.666 nan 8.380 nan 0.000 0.582 90 T N 2.306 117.024 114.554 0.274 0.000 2.916 90 T HA 0.631 4.982 4.350 0.002 0.000 0.305 90 T C -1.415 173.495 174.700 0.349 0.000 1.119 90 T CA -0.488 61.775 62.100 0.273 0.000 1.008 90 T CB 0.928 69.944 68.868 0.246 0.000 1.129 90 T HN 0.415 nan 8.240 nan 0.000 0.480 91 M N 5.205 124.961 119.600 0.261 0.000 2.393 91 M HA 0.755 5.236 4.480 0.002 0.000 0.299 91 M C -1.896 174.548 176.300 0.241 0.000 1.103 91 M CA -0.757 54.629 55.300 0.142 0.000 0.910 91 M CB 1.230 33.820 32.600 -0.017 0.000 1.659 91 M HN 0.722 nan 8.290 nan 0.000 0.445 92 F N 0.401 120.398 119.950 0.079 0.000 2.693 92 F HA 0.609 5.132 4.527 -0.006 0.000 0.309 92 F C -1.405 174.456 175.800 0.103 0.000 1.129 92 F CA -1.063 56.984 58.000 0.078 0.000 0.948 92 F CB 0.924 39.969 39.000 0.075 0.000 1.315 92 F HN 0.497 nan 8.300 nan 0.000 0.447 93 E N 0.819 121.167 120.200 0.246 0.000 2.319 93 E HA 0.457 4.808 4.350 0.002 0.000 0.268 93 E C -1.856 174.976 176.600 0.387 0.000 1.050 93 E CA -0.643 55.859 56.400 0.171 0.000 0.878 93 E CB 1.919 31.680 29.700 0.101 0.000 1.066 93 E HN 0.639 nan 8.360 nan 0.000 0.406 94 Y N -0.390 119.959 120.300 0.082 0.000 2.638 94 Y HA 0.226 4.792 4.550 0.027 0.000 0.335 94 Y C -1.106 174.794 175.900 0.001 0.000 1.155 94 Y CA -0.554 57.650 58.100 0.173 0.000 1.046 94 Y CB 2.281 40.977 38.460 0.394 0.000 1.303 94 Y HN 0.357 nan 8.280 nan 0.000 0.460 95 T N 4.517 118.993 114.554 -0.131 0.000 2.792 95 T HA 0.471 4.823 4.350 0.002 0.000 0.280 95 T C -1.388 173.479 174.700 0.280 0.000 0.990 95 T CA -0.353 61.740 62.100 -0.013 0.000 0.960 95 T CB 0.103 68.941 68.868 -0.049 0.000 0.939 95 T HN 0.225 nan 8.240 nan 0.000 0.439 96 F N 3.865 123.944 119.950 0.215 0.000 2.411 96 F HA 0.383 4.915 4.527 0.008 0.000 0.350 96 F C 0.994 176.874 175.800 0.133 0.000 1.114 96 F CA -1.876 56.250 58.000 0.210 0.000 1.135 96 F CB 1.054 40.178 39.000 0.207 0.000 1.120 96 F HN 0.597 nan 8.300 nan 0.000 0.495 97 D N 0.569 121.152 120.400 0.306 0.000 2.602 97 D HA 0.012 4.653 4.640 0.002 0.000 0.265 97 D C -0.778 175.633 176.300 0.185 0.000 1.454 97 D CA -0.145 53.970 54.000 0.192 0.000 0.795 97 D CB -1.023 39.862 40.800 0.142 0.000 1.140 97 D HN 0.255 nan 8.370 nan 0.000 0.486 98 Y N 2.620 122.938 120.300 0.031 0.000 2.383 98 Y HA 0.323 4.871 4.550 -0.003 0.000 0.344 98 Y C 0.621 176.508 175.900 -0.021 0.000 0.986 98 Y CA -0.084 58.005 58.100 -0.019 0.000 1.175 98 Y CB 0.456 38.871 38.460 -0.076 0.000 1.152 98 Y HN 0.041 nan 8.280 nan 0.000 0.511 99 Q N 4.735 124.288 119.800 -0.411 0.000 2.481 99 Q HA -0.243 4.098 4.340 0.002 0.000 0.272 99 Q C -0.809 175.092 176.000 -0.164 0.000 1.157 99 Q CA 1.262 56.836 55.803 -0.382 0.000 0.935 99 Q CB -1.459 26.912 28.738 -0.612 0.000 1.338 99 Q HN 0.803 nan 8.270 nan 0.000 0.494 100 M N -4.427 115.135 119.600 -0.064 0.000 2.682 100 M HA 0.490 4.972 4.480 0.002 0.000 0.272 100 M C -0.736 175.582 176.300 0.029 0.000 1.232 100 M CA -1.029 54.271 55.300 -0.001 0.000 0.849 100 M CB 1.547 34.174 32.600 0.045 0.000 1.695 100 M HN -0.160 nan 8.290 nan 0.000 0.481 101 T N 2.534 117.111 114.554 0.038 0.000 2.928 101 T HA 0.299 4.650 4.350 0.002 0.000 0.305 101 T C -2.476 172.266 174.700 0.071 0.000 1.035 101 T CA -0.209 61.917 62.100 0.044 0.000 1.145 101 T CB -0.168 68.723 68.868 0.038 0.000 0.963 101 T HN 0.406 nan 8.240 nan 0.000 0.545 102 P HA 0.185 nan 4.420 nan 0.000 0.263 102 P C -0.645 176.702 177.300 0.079 0.000 1.195 102 P CA 0.024 63.175 63.100 0.085 0.000 0.762 102 P CB 0.366 32.101 31.700 0.058 0.000 0.799 103 T N 3.498 118.115 114.554 0.106 0.000 2.881 103 T HA 0.285 4.636 4.350 0.002 0.000 0.291 103 T C -0.396 174.312 174.700 0.014 0.000 0.990 103 T CA -0.769 61.375 62.100 0.074 0.000 0.976 103 T CB 1.102 70.045 68.868 0.124 0.000 0.970 103 T HN 0.187 nan 8.240 nan 0.000 0.438 104 K N 3.069 123.457 120.400 -0.020 0.000 2.234 104 K HA 0.632 4.953 4.320 0.002 0.000 0.282 104 K C -0.246 176.290 176.600 -0.107 0.000 1.039 104 K CA -0.538 55.712 56.287 -0.061 0.000 0.928 104 K CB 0.486 32.965 32.500 -0.035 0.000 1.039 104 K HN 0.503 nan 8.250 nan 0.000 0.470 105 V N 0.061 119.870 119.914 -0.174 0.000 3.130 105 V HA 0.557 4.678 4.120 0.002 0.000 0.310 105 V C -1.186 174.816 176.094 -0.154 0.000 1.158 105 V CA -1.193 60.987 62.300 -0.200 0.000 1.029 105 V CB 1.721 33.329 31.823 -0.359 0.000 1.057 105 V HN 0.759 nan 8.190 nan 0.000 0.436 106 K N 1.259 121.561 120.400 -0.164 0.000 2.185 106 K HA 0.770 5.091 4.320 0.002 0.000 0.269 106 K C -1.398 175.172 176.600 -0.050 0.000 0.987 106 K CA -0.550 55.658 56.287 -0.130 0.000 0.865 106 K CB 1.808 34.193 32.500 -0.191 0.000 1.090 106 K HN 0.723 nan 8.250 nan 0.000 0.450 107 V N 4.212 124.026 119.914 -0.166 0.000 2.555 107 V HA 0.270 4.391 4.120 0.002 0.000 0.302 107 V C -0.650 175.367 176.094 -0.129 0.000 1.038 107 V CA -0.785 61.396 62.300 -0.199 0.000 0.887 107 V CB 1.407 32.799 31.823 -0.718 0.000 0.991 107 V HN 0.824 nan 8.190 nan 0.000 0.434 108 H N 5.458 124.509 119.070 -0.031 0.000 2.646 108 H HA 0.594 5.150 4.556 0.001 0.000 0.328 108 H C -1.137 174.195 175.328 0.007 0.000 0.998 108 H CA -0.938 55.074 56.048 -0.061 0.000 1.225 108 H CB 1.304 30.925 29.762 -0.235 0.000 1.457 108 H HN 0.562 nan 8.280 nan 0.000 0.505 109 M N 5.027 124.652 119.600 0.041 0.000 2.268 109 M HA 0.310 4.791 4.480 0.002 0.000 0.344 109 M C -0.826 175.450 176.300 -0.040 0.000 1.106 109 M CA -0.398 54.900 55.300 -0.003 0.000 1.010 109 M CB 2.053 34.750 32.600 0.163 0.000 1.649 109 M HN 0.476 nan 8.290 nan 0.000 0.443 110 K N 2.277 122.653 120.400 -0.039 0.000 2.525 110 K HA 0.326 4.647 4.320 0.002 0.000 0.254 110 K C -1.246 175.462 176.600 0.180 0.000 0.934 110 K CA -0.784 55.531 56.287 0.046 0.000 0.802 110 K CB 2.636 35.107 32.500 -0.049 0.000 1.295 110 K HN 0.601 nan 8.250 nan 0.000 0.433 111 K N 2.243 122.746 120.400 0.172 0.000 2.436 111 K HA 0.211 4.533 4.320 0.002 0.000 0.275 111 K C -0.357 176.266 176.600 0.039 0.000 0.999 111 K CA -0.020 56.289 56.287 0.038 0.000 0.980 111 K CB 0.789 33.307 32.500 0.030 0.000 0.919 111 K HN 0.658 nan 8.250 nan 0.000 0.484 112 A N 3.562 126.295 122.820 -0.145 0.000 2.296 112 A HA 0.091 4.412 4.320 0.002 0.000 0.264 112 A C 0.849 178.432 177.584 -0.001 0.000 1.097 112 A CA -0.490 51.555 52.037 0.015 0.000 0.811 112 A CB 0.374 19.209 19.000 -0.276 0.000 1.072 112 A HN 0.827 nan 8.150 nan 0.000 0.495 113 L N 1.082 122.360 121.223 0.091 0.000 2.141 113 L HA -0.004 4.338 4.340 0.002 0.000 0.209 113 L C 1.813 178.676 176.870 -0.011 0.000 1.094 113 L CA 2.155 57.021 54.840 0.043 0.000 0.763 113 L CB -0.751 41.355 42.059 0.079 0.000 0.908 113 L HN 0.833 nan 8.230 nan 0.000 0.437 114 S N -1.302 114.378 115.700 -0.034 0.000 2.576 114 S HA 0.306 4.777 4.470 0.002 0.000 0.276 114 S C 1.585 176.106 174.600 -0.131 0.000 1.339 114 S CA -0.227 57.931 58.200 -0.069 0.000 1.039 114 S CB 1.073 64.228 63.200 -0.075 0.000 0.902 114 S HN 0.359 nan 8.310 nan 0.000 0.516 115 G N 1.490 110.231 108.800 -0.098 0.000 2.553 115 G HA2 -0.225 3.737 3.960 0.002 0.000 0.218 115 G HA3 -0.225 3.737 3.960 0.002 0.000 0.218 115 G C 0.524 175.328 174.900 -0.160 0.000 1.195 115 G CA 1.301 46.337 45.100 -0.106 0.000 0.779 115 G HN 0.891 nan 8.290 nan 0.000 0.577 116 D N -0.738 119.576 120.400 -0.144 0.000 3.010 116 D HA 0.423 5.065 4.640 0.002 0.000 0.347 116 D C -0.045 176.150 176.300 -0.175 0.000 1.340 116 D CA -0.129 53.803 54.000 -0.112 0.000 0.858 116 D CB 0.208 41.021 40.800 0.021 0.000 1.111 116 D HN 0.308 nan 8.370 nan 0.000 0.482 117 S N -0.245 115.146 115.700 -0.515 0.000 2.569 117 S HA 0.681 5.152 4.470 0.002 0.000 0.280 117 S C -1.261 172.759 174.600 -0.967 0.000 1.111 117 S CA -0.735 57.160 58.200 -0.509 0.000 0.887 117 S CB 1.152 64.117 63.200 -0.391 0.000 1.095 117 S HN 0.116 nan 8.310 nan 0.000 0.476 118 Y N -0.339 119.817 120.300 -0.240 0.000 2.457 118 Y HA 0.570 5.121 4.550 0.002 0.000 0.343 118 Y C -1.023 174.688 175.900 -0.316 0.000 0.994 118 Y CA -0.790 57.221 58.100 -0.148 0.000 1.031 118 Y CB 1.359 39.913 38.460 0.157 0.000 1.246 118 Y HN 0.789 nan 8.280 nan 0.000 0.449 119 W N 2.140 123.382 121.300 -0.097 0.000 2.438 119 W HA 0.725 5.385 4.660 0.000 0.000 0.324 119 W C -1.070 175.124 176.519 -0.541 0.000 1.119 119 W CA -0.868 56.200 57.345 -0.463 0.000 1.221 119 W CB 1.497 30.416 29.460 -0.901 0.000 1.253 119 W HN 0.112 nan 8.180 nan 0.000 0.555 120 V N 4.205 123.933 119.914 -0.310 0.000 2.407 120 V HA 0.402 4.523 4.120 0.002 0.000 0.291 120 V C -0.793 175.138 176.094 -0.272 0.000 1.018 120 V CA -0.962 61.185 62.300 -0.255 0.000 0.842 120 V CB 0.389 32.126 31.823 -0.144 0.000 0.996 120 V HN 0.242 nan 8.190 nan 0.000 0.426 121 F N 3.683 123.713 119.950 0.132 0.000 2.480 121 F HA 0.801 5.328 4.527 -0.000 0.000 0.329 121 F C 0.040 176.056 175.800 0.361 0.000 1.091 121 F CA -1.071 57.057 58.000 0.213 0.000 0.972 121 F CB 2.033 40.999 39.000 -0.056 0.000 1.150 121 F HN 0.163 nan 8.300 nan 0.000 0.467 122 V N 2.637 122.931 119.914 0.634 0.000 2.760 122 V HA 0.601 4.723 4.120 0.002 0.000 0.309 122 V C -0.811 175.439 176.094 0.259 0.000 1.077 122 V CA -1.130 61.414 62.300 0.406 0.000 0.910 122 V CB 2.205 34.244 31.823 0.360 0.000 1.008 122 V HN 0.800 nan 8.190 nan 0.000 0.424 123 K N 3.179 123.536 120.400 -0.072 0.000 2.512 123 K HA 0.755 5.076 4.320 0.002 0.000 0.263 123 K C -0.859 175.636 176.600 -0.175 0.000 0.966 123 K CA -1.143 55.031 56.287 -0.189 0.000 0.851 123 K CB 2.467 34.671 32.500 -0.495 0.000 1.395 123 K HN 0.443 nan 8.250 nan 0.000 0.440 124 R N 0.738 121.174 120.500 -0.107 0.000 2.641 124 R HA 0.303 4.644 4.340 0.002 0.000 0.269 124 R C 0.273 176.502 176.300 -0.120 0.000 1.074 124 R CA -0.430 55.618 56.100 -0.086 0.000 1.133 124 R CB 0.950 31.228 30.300 -0.037 0.000 1.029 124 R HN 0.595 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.857 119.914 -0.095 0.000 2.409 125 V HA 0.000 4.121 4.120 0.002 0.000 0.244 125 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 125 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556