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 1hmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAFLGTWKL VDSKNFDDYM KSLGVGFATR QVASMTKPTT IIEKNGDILT DATA SEQUENCE LKTHSTFKNT EISFKLGVEF DETTADDRKV KSIVTLDGGK LVHLQKWDGQ DATA SEQUENCE ETTLVRELID GKLILTLTHG TAVCTRTYEK E 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.259 176.094 0.275 0.000 1.182 1 V CA 0.000 62.450 62.300 0.249 0.000 1.235 1 V CB 0.000 31.899 31.823 0.127 0.000 1.184 2 D N 1.236 121.729 120.400 0.155 0.000 2.264 2 D HA -0.018 4.623 4.640 0.000 0.000 0.208 2 D C 1.890 178.256 176.300 0.111 0.000 0.966 2 D CA 1.377 55.445 54.000 0.114 0.000 0.864 2 D CB 0.310 41.148 40.800 0.063 0.000 0.933 2 D HN 0.568 nan 8.370 nan 0.000 0.499 3 A N 0.092 122.951 122.820 0.066 0.000 2.119 3 A HA -0.049 4.271 4.320 0.000 0.000 0.216 3 A C 1.631 179.220 177.584 0.010 0.000 1.152 3 A CA 0.397 52.422 52.037 -0.020 0.000 0.708 3 A CB -0.604 18.306 19.000 -0.150 0.000 0.805 3 A HN 0.084 nan 8.150 nan 0.000 0.460 4 F N 0.181 120.221 119.950 0.149 0.000 2.558 4 F HA 0.190 4.717 4.527 0.001 0.000 0.298 4 F C 0.808 176.816 175.800 0.347 0.000 1.119 4 F CA 0.175 58.289 58.000 0.190 0.000 1.451 4 F CB -0.280 38.743 39.000 0.038 0.000 1.091 4 F HN 0.008 nan 8.300 nan 0.000 0.563 5 L N 0.211 121.661 121.223 0.379 0.000 2.453 5 L HA 0.460 4.800 4.340 0.000 0.000 0.272 5 L C 0.797 177.792 176.870 0.209 0.000 1.182 5 L CA 0.307 55.305 54.840 0.263 0.000 0.858 5 L CB -0.097 42.039 42.059 0.130 0.000 1.120 5 L HN 0.322 nan 8.230 nan 0.000 0.474 6 G N 1.995 110.882 108.800 0.145 0.000 2.302 6 G HA2 -0.009 3.951 3.960 0.000 0.000 0.276 6 G HA3 -0.009 3.951 3.960 0.000 0.000 0.276 6 G C -1.088 173.734 174.900 -0.130 0.000 1.316 6 G CA -0.819 44.230 45.100 -0.086 0.000 0.988 6 G HN 0.424 nan 8.290 nan 0.000 0.479 7 T N 0.725 115.078 114.554 -0.335 0.000 2.779 7 T HA 0.618 4.968 4.350 0.000 0.000 0.280 7 T C -1.203 173.276 174.700 -0.369 0.000 0.987 7 T CA 0.127 62.110 62.100 -0.195 0.000 0.966 7 T CB 0.922 69.724 68.868 -0.109 0.000 0.933 7 T HN 0.478 nan 8.240 nan 0.000 0.442 8 W N 2.118 123.445 121.300 0.045 0.000 2.736 8 W HA 0.590 5.250 4.660 -0.000 0.000 0.335 8 W C 0.059 176.723 176.519 0.242 0.000 1.059 8 W CA -0.942 56.476 57.345 0.122 0.000 1.226 8 W CB 1.481 30.976 29.460 0.058 0.000 1.416 8 W HN 0.233 nan 8.180 nan 0.000 0.505 9 K N 2.447 123.128 120.400 0.468 0.000 2.316 9 K HA 0.482 4.802 4.320 0.000 0.000 0.251 9 K C -1.111 175.559 176.600 0.116 0.000 0.934 9 K CA -1.371 55.102 56.287 0.310 0.000 0.802 9 K CB 2.680 35.265 32.500 0.142 0.000 1.171 9 K HN 0.393 nan 8.250 nan 0.000 0.426 10 L N 3.476 124.581 121.223 -0.196 0.000 2.455 10 L HA 0.011 4.351 4.340 0.000 0.000 0.272 10 L C 0.617 177.328 176.870 -0.266 0.000 1.174 10 L CA 0.465 54.924 54.840 -0.635 0.000 0.869 10 L CB 0.978 42.660 42.059 -0.628 0.000 1.130 10 L HN 0.613 nan 8.230 nan 0.000 0.474 11 V N -0.368 119.403 119.914 -0.238 0.000 3.562 11 V HA 0.512 4.632 4.120 0.000 0.000 0.270 11 V C -0.051 175.980 176.094 -0.104 0.000 1.418 11 V CA 0.375 62.609 62.300 -0.110 0.000 1.033 11 V CB 0.300 32.096 31.823 -0.045 0.000 0.820 11 V HN 0.824 nan 8.190 nan 0.000 0.441 12 D N -0.666 119.648 120.400 -0.144 0.000 2.717 12 D HA 0.634 5.274 4.640 0.000 0.000 0.223 12 D C -1.333 174.889 176.300 -0.131 0.000 1.240 12 D CA 0.111 54.051 54.000 -0.100 0.000 0.801 12 D CB 2.419 43.184 40.800 -0.060 0.000 1.556 12 D HN 0.195 nan 8.370 nan 0.000 0.462 13 S N 1.600 117.250 115.700 -0.084 0.000 2.572 13 S HA 0.588 5.058 4.470 0.000 0.000 0.274 13 S C -1.712 172.882 174.600 -0.010 0.000 1.150 13 S CA -0.767 57.385 58.200 -0.081 0.000 0.944 13 S CB 0.683 63.820 63.200 -0.104 0.000 1.071 13 S HN 0.341 nan 8.310 nan 0.000 0.479 14 K N 3.017 123.421 120.400 0.007 0.000 2.426 14 K HA 0.463 4.783 4.320 0.000 0.000 0.254 14 K C -0.506 176.147 176.600 0.089 0.000 0.936 14 K CA -0.881 55.432 56.287 0.044 0.000 0.801 14 K CB 1.234 33.750 32.500 0.027 0.000 1.139 14 K HN 0.705 nan 8.250 nan 0.000 0.424 15 N N 1.525 120.297 118.700 0.119 0.000 2.776 15 N HA -0.214 4.527 4.740 0.000 0.000 0.250 15 N C 0.223 175.883 175.510 0.251 0.000 1.112 15 N CA 0.554 53.694 53.050 0.149 0.000 0.733 15 N CB -1.354 37.206 38.487 0.120 0.000 1.097 15 N HN 0.576 nan 8.380 nan 0.000 0.558 16 F N 1.459 121.454 119.950 0.074 0.000 2.234 16 F HA -0.046 4.482 4.527 0.000 0.000 0.299 16 F C 2.119 178.009 175.800 0.149 0.000 1.087 16 F CA 1.552 59.621 58.000 0.115 0.000 1.340 16 F CB -0.201 38.848 39.000 0.081 0.000 1.031 16 F HN 0.092 nan 8.300 nan 0.000 0.500 17 D N 0.035 120.513 120.400 0.129 0.000 2.104 17 D HA -0.208 4.432 4.640 0.000 0.000 0.194 17 D C 1.853 178.167 176.300 0.023 0.000 0.994 17 D CA 1.850 55.855 54.000 0.009 0.000 0.830 17 D CB -0.177 40.648 40.800 0.041 0.000 0.959 17 D HN 0.216 nan 8.370 nan 0.000 0.452 18 D N -0.842 119.612 120.400 0.090 0.000 2.104 18 D HA -0.212 4.428 4.640 0.000 0.000 0.194 18 D C 1.824 178.197 176.300 0.121 0.000 0.994 18 D CA 0.850 54.909 54.000 0.098 0.000 0.830 18 D CB -0.576 40.295 40.800 0.120 0.000 0.959 18 D HN 0.363 nan 8.370 nan 0.000 0.452 19 Y N 1.227 121.559 120.300 0.054 0.000 2.097 19 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 19 Y C 2.525 178.409 175.900 -0.027 0.000 1.152 19 Y CA 1.652 59.791 58.100 0.066 0.000 1.136 19 Y CB -0.325 38.228 38.460 0.154 0.000 0.975 19 Y HN -0.122 nan 8.280 nan 0.000 0.498 20 M N -0.158 119.342 119.600 -0.166 0.000 2.117 20 M HA -0.249 4.232 4.480 0.000 0.000 0.262 20 M C 2.149 178.334 176.300 -0.192 0.000 1.065 20 M CA 1.878 57.004 55.300 -0.290 0.000 1.114 20 M CB -0.369 32.012 32.600 -0.365 0.000 1.361 20 M HN 0.141 nan 8.290 nan 0.000 0.408 21 K N -0.255 120.085 120.400 -0.101 0.000 2.032 21 K HA -0.157 4.163 4.320 0.000 0.000 0.209 21 K C 2.262 178.840 176.600 -0.036 0.000 1.048 21 K CA 1.735 57.995 56.287 -0.044 0.000 0.927 21 K CB -0.350 32.149 32.500 -0.002 0.000 0.712 21 K HN 0.179 nan 8.250 nan 0.000 0.441 22 S N 0.913 116.597 115.700 -0.027 0.000 2.382 22 S HA -0.059 4.411 4.470 0.000 0.000 0.228 22 S C 1.731 176.349 174.600 0.030 0.000 1.027 22 S CA 0.920 59.161 58.200 0.069 0.000 0.991 22 S CB -0.083 63.231 63.200 0.191 0.000 0.823 22 S HN 0.209 nan 8.310 nan 0.000 0.469 23 L N 0.272 121.367 121.223 -0.213 0.000 2.552 23 L HA 0.211 4.551 4.340 0.000 0.000 0.227 23 L C 1.706 178.505 176.870 -0.119 0.000 1.146 23 L CA 0.564 55.230 54.840 -0.290 0.000 0.858 23 L CB -0.320 41.464 42.059 -0.458 0.000 0.969 23 L HN 0.577 nan 8.230 nan 0.000 0.451 24 G N -0.200 108.554 108.800 -0.077 0.000 2.144 24 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 24 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 24 G C 0.182 175.050 174.900 -0.053 0.000 0.988 24 G CA -0.103 44.977 45.100 -0.034 0.000 0.659 24 G HN 0.056 nan 8.290 nan 0.000 0.522 25 V N 1.212 121.073 119.914 -0.089 0.000 2.585 25 V HA 0.517 4.637 4.120 0.000 0.000 0.296 25 V C 1.605 177.663 176.094 -0.059 0.000 1.035 25 V CA 0.420 62.668 62.300 -0.087 0.000 1.084 25 V CB 1.046 32.797 31.823 -0.121 0.000 0.953 25 V HN 0.742 nan 8.190 nan 0.000 0.483 26 G N 3.117 111.873 108.800 -0.072 0.000 2.569 26 G HA2 0.246 4.206 3.960 0.000 0.000 0.249 26 G HA3 0.246 4.206 3.960 0.000 0.000 0.249 26 G C 0.533 175.350 174.900 -0.138 0.000 1.216 26 G CA -0.095 44.949 45.100 -0.095 0.000 0.845 26 G HN 0.844 nan 8.290 nan 0.000 0.568 27 F N 0.621 120.560 119.950 -0.018 0.000 2.161 27 F HA -0.013 4.514 4.527 0.000 0.000 0.300 27 F C 2.334 178.120 175.800 -0.024 0.000 1.089 27 F CA 1.287 59.273 58.000 -0.022 0.000 1.282 27 F CB -0.624 38.366 39.000 -0.018 0.000 1.010 27 F HN 0.372 nan 8.300 nan 0.000 0.485 28 A N 0.477 122.753 122.820 -0.907 0.000 1.930 28 A HA -0.075 4.246 4.320 0.000 0.000 0.217 28 A C 2.178 179.626 177.584 -0.226 0.000 1.175 28 A CA 1.922 53.678 52.037 -0.468 0.000 0.627 28 A CB -1.440 17.239 19.000 -0.535 0.000 0.815 28 A HN 0.473 nan 8.150 nan 0.000 0.443 29 T N -0.245 114.201 114.554 -0.180 0.000 2.821 29 T HA -0.111 4.239 4.350 0.000 0.000 0.267 29 T C 2.028 176.694 174.700 -0.056 0.000 1.046 29 T CA 1.390 63.466 62.100 -0.040 0.000 1.139 29 T CB -0.221 68.686 68.868 0.065 0.000 0.871 29 T HN 0.493 nan 8.240 nan 0.000 0.454 30 R N 0.881 121.342 120.500 -0.065 0.000 2.096 30 R HA -0.056 4.284 4.340 0.000 0.000 0.235 30 R C 2.708 178.989 176.300 -0.031 0.000 1.127 30 R CA 1.123 57.191 56.100 -0.053 0.000 0.968 30 R CB -0.252 30.028 30.300 -0.034 0.000 0.861 30 R HN 0.519 nan 8.270 nan 0.000 0.440 31 Q N 0.124 119.909 119.800 -0.025 0.000 2.014 31 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 31 Q C 2.265 178.216 176.000 -0.082 0.000 0.993 31 Q CA 1.953 57.743 55.803 -0.022 0.000 0.850 31 Q CB -0.280 28.455 28.738 -0.005 0.000 0.916 31 Q HN 0.204 nan 8.270 nan 0.000 0.417 32 V N 0.378 120.170 119.914 -0.204 0.000 2.427 32 V HA -0.211 3.909 4.120 0.000 0.000 0.248 32 V C 1.994 177.959 176.094 -0.215 0.000 1.051 32 V CA 1.979 64.074 62.300 -0.341 0.000 1.048 32 V CB -0.541 30.777 31.823 -0.840 0.000 0.666 32 V HN 0.440 nan 8.190 nan 0.000 0.456 33 A N 0.251 123.012 122.820 -0.098 0.000 1.972 33 A HA -0.170 4.150 4.320 0.000 0.000 0.219 33 A C 2.515 180.223 177.584 0.207 0.000 1.169 33 A CA 2.186 54.315 52.037 0.154 0.000 0.635 33 A CB -0.858 18.280 19.000 0.231 0.000 0.810 33 A HN 0.903 nan 8.150 nan 0.000 0.446 34 S N -1.366 114.407 115.700 0.122 0.000 2.447 34 S HA -0.015 4.455 4.470 0.000 0.000 0.233 34 S C 1.471 176.125 174.600 0.090 0.000 1.006 34 S CA 1.310 59.595 58.200 0.141 0.000 0.957 34 S CB -0.218 63.036 63.200 0.090 0.000 0.773 34 S HN 0.367 nan 8.310 nan 0.000 0.507 35 M N 2.394 122.023 119.600 0.049 0.000 2.333 35 M HA 0.211 4.691 4.480 0.000 0.000 0.257 35 M C 0.554 176.874 176.300 0.034 0.000 1.078 35 M CA 0.282 55.598 55.300 0.027 0.000 1.005 35 M CB -0.077 32.522 32.600 -0.001 0.000 1.444 35 M HN 0.508 nan 8.290 nan 0.000 0.496 36 T N -0.018 114.575 114.554 0.065 0.000 2.845 36 T HA 0.415 4.765 4.350 0.000 0.000 0.288 36 T C -0.056 174.685 174.700 0.069 0.000 0.980 36 T CA -0.509 61.644 62.100 0.087 0.000 1.071 36 T CB 1.729 70.687 68.868 0.151 0.000 0.941 36 T HN 0.136 nan 8.240 nan 0.000 0.487 37 K N 4.393 124.828 120.400 0.058 0.000 2.527 37 K HA 0.363 4.683 4.320 0.000 0.000 0.240 37 K C -2.707 173.935 176.600 0.071 0.000 0.989 37 K CA -1.728 54.573 56.287 0.023 0.000 0.985 37 K CB 1.560 34.062 32.500 0.002 0.000 1.221 37 K HN 0.495 nan 8.250 nan 0.000 0.458 38 P HA 0.074 nan 4.420 nan 0.000 0.274 38 P C -0.405 177.042 177.300 0.246 0.000 1.246 38 P CA -0.357 62.854 63.100 0.186 0.000 0.795 38 P CB 0.623 32.457 31.700 0.224 0.000 1.006 39 T N -2.393 112.300 114.554 0.232 0.000 2.797 39 T HA 0.550 4.900 4.350 0.000 0.000 0.279 39 T C -0.425 174.363 174.700 0.145 0.000 0.991 39 T CA -0.550 61.687 62.100 0.229 0.000 0.979 39 T CB 0.285 69.265 68.868 0.187 0.000 0.943 39 T HN 0.171 nan 8.240 nan 0.000 0.444 40 T N 4.058 118.703 114.554 0.152 0.000 2.779 40 T HA 0.580 4.930 4.350 0.000 0.000 0.280 40 T C -0.203 174.552 174.700 0.092 0.000 0.987 40 T CA -0.554 61.550 62.100 0.006 0.000 0.966 40 T CB 0.497 69.242 68.868 -0.205 0.000 0.933 40 T HN 0.634 nan 8.240 nan 0.000 0.442 41 I N 3.971 124.535 120.570 -0.010 0.000 2.406 41 I HA 0.507 4.677 4.170 0.000 0.000 0.290 41 I C -0.492 175.646 176.117 0.036 0.000 0.999 41 I CA -0.771 60.545 61.300 0.026 0.000 1.124 41 I CB 1.536 39.498 38.000 -0.063 0.000 1.289 41 I HN 0.445 nan 8.210 nan 0.000 0.441 42 I N 6.066 126.703 120.570 0.111 0.000 2.418 42 I HA 0.440 4.610 4.170 0.000 0.000 0.287 42 I C -0.500 175.647 176.117 0.050 0.000 1.008 42 I CA -0.423 60.923 61.300 0.078 0.000 1.104 42 I CB 1.607 39.698 38.000 0.151 0.000 1.264 42 I HN 0.603 nan 8.210 nan 0.000 0.438 43 E N 5.592 125.780 120.200 -0.020 0.000 2.369 43 E HA 0.543 4.893 4.350 0.000 0.000 0.270 43 E C -1.209 175.342 176.600 -0.081 0.000 0.909 43 E CA -1.150 55.229 56.400 -0.034 0.000 0.775 43 E CB 3.162 32.837 29.700 -0.042 0.000 1.270 43 E HN 0.505 nan 8.360 nan 0.000 0.445 44 K N 1.001 121.362 120.400 -0.065 0.000 2.422 44 K HA 0.471 4.791 4.320 0.000 0.000 0.251 44 K C -1.382 175.173 176.600 -0.075 0.000 0.933 44 K CA -0.755 55.478 56.287 -0.090 0.000 0.798 44 K CB 1.814 34.275 32.500 -0.065 0.000 1.238 44 K HN 0.490 nan 8.250 nan 0.000 0.428 45 N N 2.416 121.062 118.700 -0.091 0.000 2.609 45 N HA 0.288 5.028 4.740 0.000 0.000 0.268 45 N C 0.022 175.491 175.510 -0.068 0.000 1.106 45 N CA 0.174 53.183 53.050 -0.069 0.000 0.823 45 N CB 1.155 39.600 38.487 -0.070 0.000 1.263 45 N HN 1.040 nan 8.380 nan 0.000 0.533 46 G N 3.354 112.123 108.800 -0.051 0.000 2.556 46 G HA2 -0.380 3.580 3.960 0.000 0.000 0.283 46 G HA3 -0.380 3.580 3.960 0.000 0.000 0.283 46 G C 0.370 175.236 174.900 -0.056 0.000 1.177 46 G CA 0.656 45.728 45.100 -0.046 0.000 0.978 46 G HN 0.725 nan 8.290 nan 0.000 0.554 47 D N 0.497 120.862 120.400 -0.058 0.000 2.340 47 D HA 0.167 4.807 4.640 0.000 0.000 0.220 47 D C 0.938 177.172 176.300 -0.110 0.000 1.039 47 D CA 0.201 54.162 54.000 -0.064 0.000 0.866 47 D CB 0.043 40.819 40.800 -0.039 0.000 0.913 47 D HN 0.396 nan 8.370 nan 0.000 0.523 48 I N 1.561 122.046 120.570 -0.143 0.000 2.321 48 I HA 0.292 4.462 4.170 0.000 0.000 0.291 48 I C 0.287 176.214 176.117 -0.318 0.000 0.998 48 I CA -1.043 60.120 61.300 -0.227 0.000 1.227 48 I CB 1.122 39.013 38.000 -0.183 0.000 1.368 48 I HN -0.087 nan 8.210 nan 0.000 0.466 49 L N 5.770 126.658 121.223 -0.560 0.000 2.343 49 L HA 0.516 4.856 4.340 0.000 0.000 0.275 49 L C 0.249 176.676 176.870 -0.738 0.000 1.056 49 L CA -0.263 54.178 54.840 -0.665 0.000 0.804 49 L CB 1.576 43.107 42.059 -0.880 0.000 1.203 49 L HN 0.538 nan 8.230 nan 0.000 0.440 50 T N 3.664 117.966 114.554 -0.420 0.000 2.812 50 T HA 0.512 4.862 4.350 0.000 0.000 0.282 50 T C -0.757 173.850 174.700 -0.155 0.000 0.990 50 T CA -0.364 61.572 62.100 -0.273 0.000 0.960 50 T CB 1.575 70.344 68.868 -0.164 0.000 0.948 50 T HN 0.329 nan 8.240 nan 0.000 0.438 51 L N 3.688 124.873 121.223 -0.063 0.000 2.343 51 L HA 0.571 4.911 4.340 0.000 0.000 0.278 51 L C -0.784 176.083 176.870 -0.007 0.000 0.996 51 L CA -0.658 54.187 54.840 0.009 0.000 0.831 51 L CB 0.902 43.036 42.059 0.125 0.000 1.232 51 L HN 0.469 nan 8.230 nan 0.000 0.413 52 K N 3.032 123.391 120.400 -0.070 0.000 2.206 52 K HA 0.574 4.894 4.320 0.000 0.000 0.264 52 K C -0.985 175.496 176.600 -0.198 0.000 0.967 52 K CA -0.576 55.623 56.287 -0.147 0.000 0.844 52 K CB 1.999 34.317 32.500 -0.304 0.000 1.099 52 K HN 0.403 nan 8.250 nan 0.000 0.441 53 T N 2.461 116.952 114.554 -0.105 0.000 2.815 53 T HA 0.290 4.640 4.350 0.000 0.000 0.289 53 T C -0.932 173.833 174.700 0.109 0.000 1.000 53 T CA -0.706 61.378 62.100 -0.027 0.000 0.958 53 T CB 0.327 69.222 68.868 0.046 0.000 0.944 53 T HN 0.475 nan 8.240 nan 0.000 0.442 54 H N 1.289 120.409 119.070 0.084 0.000 2.492 54 H HA 0.729 5.285 4.556 0.000 0.000 0.345 54 H C 0.155 175.540 175.328 0.094 0.000 1.136 54 H CA -0.884 55.209 56.048 0.074 0.000 1.202 54 H CB 1.590 31.392 29.762 0.066 0.000 1.524 54 H HN 0.726 nan 8.280 nan 0.000 0.506 55 S N -0.086 115.741 115.700 0.211 0.000 2.643 55 S HA 0.071 4.541 4.470 0.000 0.000 0.270 55 S C 0.908 175.592 174.600 0.141 0.000 1.166 55 S CA -0.266 58.039 58.200 0.174 0.000 0.815 55 S CB 0.995 64.314 63.200 0.199 0.000 1.139 55 S HN 0.691 nan 8.310 nan 0.000 0.472 56 T N -1.126 113.514 114.554 0.144 0.000 3.007 56 T HA 0.034 4.384 4.350 0.000 0.000 0.270 56 T C 1.181 176.006 174.700 0.208 0.000 1.107 56 T CA 1.088 63.268 62.100 0.133 0.000 1.118 56 T CB -0.549 68.382 68.868 0.105 0.000 0.889 56 T HN 0.553 nan 8.240 nan 0.000 0.506 57 F N 1.793 121.771 119.950 0.047 0.000 2.298 57 F HA 0.516 5.043 4.527 0.000 0.000 0.282 57 F C 0.479 176.303 175.800 0.040 0.000 1.045 57 F CA -0.322 57.702 58.000 0.041 0.000 1.280 57 F CB 0.270 39.301 39.000 0.051 0.000 1.114 57 F HN -0.049 nan 8.300 nan 0.000 0.546 58 K N 0.253 120.600 120.400 -0.088 0.000 2.508 58 K HA 0.355 4.675 4.320 0.000 0.000 0.260 58 K C -1.633 174.951 176.600 -0.028 0.000 0.949 58 K CA -0.835 55.318 56.287 -0.222 0.000 0.834 58 K CB 2.392 34.628 32.500 -0.440 0.000 1.365 58 K HN 0.008 nan 8.250 nan 0.000 0.437 59 N N 0.110 118.803 118.700 -0.011 0.000 2.238 59 N HA 0.447 5.187 4.740 0.000 0.000 0.302 59 N C -1.529 174.022 175.510 0.068 0.000 1.072 59 N CA -0.628 52.474 53.050 0.087 0.000 0.792 59 N CB 2.188 40.721 38.487 0.076 0.000 1.425 59 N HN 0.592 nan 8.380 nan 0.000 0.478 60 T N -2.090 112.526 114.554 0.104 0.000 2.906 60 T HA 0.637 4.987 4.350 0.000 0.000 0.295 60 T C -1.054 173.699 174.700 0.088 0.000 1.075 60 T CA -0.857 61.288 62.100 0.075 0.000 1.005 60 T CB 2.298 71.202 68.868 0.059 0.000 1.136 60 T HN 0.506 nan 8.240 nan 0.000 0.498 61 E N 1.152 121.396 120.200 0.074 0.000 2.304 61 E HA 0.596 4.946 4.350 0.000 0.000 0.277 61 E C -1.363 175.276 176.600 0.066 0.000 0.898 61 E CA -1.044 55.393 56.400 0.062 0.000 0.764 61 E CB 1.662 31.398 29.700 0.060 0.000 1.216 61 E HN 0.864 nan 8.360 nan 0.000 0.419 62 I N -0.128 120.484 120.570 0.070 0.000 2.730 62 I HA 0.693 4.863 4.170 0.000 0.000 0.298 62 I C -0.859 175.250 176.117 -0.013 0.000 1.089 62 I CA -0.772 60.574 61.300 0.077 0.000 1.041 62 I CB 2.416 40.534 38.000 0.196 0.000 1.235 62 I HN 0.248 nan 8.210 nan 0.000 0.423 63 S N 4.200 119.833 115.700 -0.111 0.000 2.513 63 S HA 0.911 5.381 4.470 0.000 0.000 0.299 63 S C -0.902 173.477 174.600 -0.368 0.000 1.087 63 S CA -0.545 57.488 58.200 -0.279 0.000 1.012 63 S CB 1.670 64.740 63.200 -0.217 0.000 1.044 63 S HN 0.671 nan 8.310 nan 0.000 0.485 64 F N -0.776 118.898 119.950 -0.461 0.000 2.741 64 F HA 0.649 5.176 4.527 0.000 0.000 0.311 64 F C -1.312 174.318 175.800 -0.283 0.000 1.149 64 F CA -1.285 56.378 58.000 -0.562 0.000 0.930 64 F CB 0.954 39.313 39.000 -1.069 0.000 1.312 64 F HN 0.248 nan 8.300 nan 0.000 0.450 65 K N 1.985 122.395 120.400 0.016 0.000 2.138 65 K HA 0.593 4.913 4.320 0.000 0.000 0.263 65 K C -0.836 175.881 176.600 0.195 0.000 0.965 65 K CA -0.877 55.431 56.287 0.035 0.000 0.868 65 K CB 2.021 34.532 32.500 0.019 0.000 1.083 65 K HN 0.623 nan 8.250 nan 0.000 0.443 66 L N 1.450 122.765 121.223 0.154 0.000 2.525 66 L HA -0.011 4.329 4.340 0.000 0.000 0.278 66 L C 1.338 178.269 176.870 0.102 0.000 1.218 66 L CA 0.810 55.742 54.840 0.153 0.000 0.878 66 L CB 0.045 42.161 42.059 0.095 0.000 1.127 66 L HN 1.086 nan 8.230 nan 0.000 0.492 67 G N 2.589 111.443 108.800 0.090 0.000 2.148 67 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 67 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 67 G C -0.175 174.770 174.900 0.075 0.000 0.981 67 G CA -0.010 45.129 45.100 0.065 0.000 0.670 67 G HN 0.419 nan 8.290 nan 0.000 0.528 68 V N 0.572 120.555 119.914 0.114 0.000 2.483 68 V HA 0.474 4.594 4.120 0.000 0.000 0.297 68 V C 0.486 176.695 176.094 0.191 0.000 1.027 68 V CA -0.911 61.461 62.300 0.121 0.000 0.855 68 V CB 1.832 33.719 31.823 0.108 0.000 0.995 68 V HN 0.443 nan 8.190 nan 0.000 0.424 69 E N 4.023 124.302 120.200 0.131 0.000 2.415 69 E HA 0.334 4.684 4.350 0.000 0.000 0.262 69 E C -1.188 175.547 176.600 0.224 0.000 1.038 69 E CA -0.092 56.371 56.400 0.105 0.000 0.921 69 E CB 0.622 30.341 29.700 0.032 0.000 0.950 69 E HN 0.557 nan 8.360 nan 0.000 0.438 70 F N 0.799 120.754 119.950 0.008 0.000 2.626 70 F HA 0.451 4.978 4.527 0.000 0.000 0.311 70 F C -0.939 174.873 175.800 0.019 0.000 1.088 70 F CA -1.452 56.560 58.000 0.019 0.000 0.949 70 F CB 0.905 39.924 39.000 0.033 0.000 1.322 70 F HN 0.120 nan 8.300 nan 0.000 0.461 71 D N 1.706 122.194 120.400 0.147 0.000 2.304 71 D HA 0.267 4.907 4.640 0.000 0.000 0.250 71 D C -0.866 175.513 176.300 0.131 0.000 1.107 71 D CA 0.234 54.267 54.000 0.055 0.000 0.885 71 D CB 1.692 42.536 40.800 0.073 0.000 1.192 71 D HN 0.801 nan 8.370 nan 0.000 0.436 72 E N 0.647 120.859 120.200 0.020 0.000 2.314 72 E HA 0.356 4.706 4.350 0.000 0.000 0.272 72 E C -1.380 175.220 176.600 0.001 0.000 0.884 72 E CA -0.664 55.782 56.400 0.076 0.000 0.753 72 E CB 1.435 31.162 29.700 0.045 0.000 1.213 72 E HN 0.129 nan 8.360 nan 0.000 0.432 73 T N 3.176 117.739 114.554 0.014 0.000 2.772 73 T HA 0.281 4.631 4.350 0.000 0.000 0.288 73 T C 0.008 174.681 174.700 -0.046 0.000 0.994 73 T CA -0.591 61.486 62.100 -0.038 0.000 0.951 73 T CB 1.026 69.880 68.868 -0.025 0.000 0.933 73 T HN 0.593 nan 8.240 nan 0.000 0.447 74 T N 0.572 115.064 114.554 -0.103 0.000 2.788 74 T HA 0.526 4.876 4.350 0.000 0.000 0.280 74 T C 1.855 176.504 174.700 -0.086 0.000 0.984 74 T CA -0.337 61.704 62.100 -0.098 0.000 0.972 74 T CB 0.721 69.477 68.868 -0.187 0.000 1.039 74 T HN 0.461 nan 8.240 nan 0.000 0.530 75 A N 0.879 123.662 122.820 -0.061 0.000 2.019 75 A HA -0.061 4.259 4.320 0.000 0.000 0.219 75 A C 1.828 179.350 177.584 -0.103 0.000 1.164 75 A CA 1.562 53.557 52.037 -0.070 0.000 0.644 75 A CB -0.874 18.112 19.000 -0.024 0.000 0.805 75 A HN 0.964 nan 8.150 nan 0.000 0.449 76 D N -1.328 119.008 120.400 -0.107 0.000 2.336 76 D HA 0.032 4.672 4.640 0.000 0.000 0.228 76 D C -0.671 175.546 176.300 -0.138 0.000 1.120 76 D CA 0.465 54.393 54.000 -0.120 0.000 0.839 76 D CB -0.417 40.305 40.800 -0.131 0.000 0.932 76 D HN 0.332 nan 8.370 nan 0.000 0.509 77 D N 0.460 120.779 120.400 -0.135 0.000 2.835 77 D HA -0.164 4.476 4.640 0.000 0.000 0.230 77 D C -0.280 175.924 176.300 -0.160 0.000 1.130 77 D CA 0.438 54.364 54.000 -0.123 0.000 0.738 77 D CB -1.396 39.349 40.800 -0.092 0.000 1.090 77 D HN 0.487 nan 8.370 nan 0.000 0.433 78 R N 0.303 120.653 120.500 -0.250 0.000 2.410 78 R HA 0.341 4.681 4.340 0.000 0.000 0.288 78 R C 0.310 176.453 176.300 -0.261 0.000 1.051 78 R CA -0.405 55.483 56.100 -0.354 0.000 1.021 78 R CB 0.746 30.607 30.300 -0.733 0.000 1.032 78 R HN -0.183 nan 8.270 nan 0.000 0.481 79 K N 2.226 122.517 120.400 -0.182 0.000 2.268 79 K HA 0.244 4.564 4.320 0.000 0.000 0.276 79 K C -0.431 176.124 176.600 -0.075 0.000 1.080 79 K CA -0.536 55.691 56.287 -0.100 0.000 0.910 79 K CB 1.169 33.649 32.500 -0.034 0.000 1.163 79 K HN 0.399 nan 8.250 nan 0.000 0.465 80 V N -1.219 118.637 119.914 -0.096 0.000 3.046 80 V HA 0.617 4.737 4.120 0.000 0.000 0.316 80 V C -0.833 175.227 176.094 -0.058 0.000 1.104 80 V CA -1.097 61.176 62.300 -0.044 0.000 1.006 80 V CB 2.080 33.823 31.823 -0.134 0.000 1.058 80 V HN 0.433 nan 8.190 nan 0.000 0.440 81 K N 2.191 122.572 120.400 -0.031 0.000 2.240 81 K HA 0.656 4.976 4.320 0.000 0.000 0.271 81 K C -0.579 175.911 176.600 -0.183 0.000 1.018 81 K CA -0.055 56.172 56.287 -0.100 0.000 0.874 81 K CB 1.537 34.016 32.500 -0.034 0.000 1.098 81 K HN 0.842 nan 8.250 nan 0.000 0.458 82 S N 2.377 117.811 115.700 -0.444 0.000 2.566 82 S HA 0.655 5.125 4.470 0.000 0.000 0.298 82 S C -0.656 173.620 174.600 -0.540 0.000 1.083 82 S CA -0.793 57.068 58.200 -0.566 0.000 0.978 82 S CB 1.662 64.245 63.200 -1.030 0.000 1.073 82 S HN 0.609 nan 8.310 nan 0.000 0.491 83 I N 1.797 122.219 120.570 -0.246 0.000 2.752 83 I HA 0.595 4.765 4.170 0.000 0.000 0.295 83 I C -1.800 174.265 176.117 -0.087 0.000 1.219 83 I CA -0.649 60.596 61.300 -0.091 0.000 1.030 83 I CB 1.599 39.583 38.000 -0.026 0.000 1.259 83 I HN 0.400 nan 8.210 nan 0.000 0.423 84 V N 5.606 125.452 119.914 -0.114 0.000 2.540 84 V HA 0.686 4.806 4.120 0.000 0.000 0.302 84 V C -0.309 175.755 176.094 -0.050 0.000 1.035 84 V CA -0.263 61.917 62.300 -0.201 0.000 0.873 84 V CB 1.913 33.385 31.823 -0.585 0.000 0.992 84 V HN 0.848 nan 8.190 nan 0.000 0.428 85 T N 4.278 118.810 114.554 -0.036 0.000 2.883 85 T HA 0.631 4.982 4.350 0.000 0.000 0.296 85 T C -1.105 173.585 174.700 -0.017 0.000 1.117 85 T CA -0.625 61.473 62.100 -0.003 0.000 1.006 85 T CB 2.101 70.973 68.868 0.007 0.000 1.191 85 T HN 0.360 nan 8.240 nan 0.000 0.508 86 L N 2.546 123.770 121.223 0.003 0.000 2.264 86 L HA 0.650 4.990 4.340 0.000 0.000 0.289 86 L C -1.013 175.871 176.870 0.024 0.000 1.044 86 L CA 0.005 54.852 54.840 0.011 0.000 0.807 86 L CB 0.642 42.721 42.059 0.034 0.000 1.192 86 L HN 0.621 nan 8.230 nan 0.000 0.425 87 D N 3.781 124.198 120.400 0.028 0.000 2.602 87 D HA 0.427 5.067 4.640 0.000 0.000 0.245 87 D C 0.631 176.955 176.300 0.040 0.000 1.325 87 D CA 0.343 54.360 54.000 0.029 0.000 0.952 87 D CB 1.434 42.246 40.800 0.020 0.000 1.317 87 D HN 0.788 nan 8.370 nan 0.000 0.577 88 G N 2.585 111.409 108.800 0.041 0.000 2.225 88 G HA2 -0.065 3.895 3.960 0.000 0.000 0.267 88 G HA3 -0.065 3.895 3.960 0.000 0.000 0.267 88 G C 1.120 176.057 174.900 0.062 0.000 1.024 88 G CA 0.880 46.006 45.100 0.044 0.000 0.784 88 G HN 1.656 nan 8.290 nan 0.000 0.507 89 G N -1.693 107.158 108.800 0.085 0.000 2.179 89 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 89 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 89 G C 0.365 175.398 174.900 0.221 0.000 0.977 89 G CA 1.191 46.370 45.100 0.132 0.000 0.641 89 G HN 1.065 nan 8.290 nan 0.000 0.533 90 K N -0.390 120.104 120.400 0.157 0.000 2.110 90 K HA 0.656 4.977 4.320 0.000 0.000 0.263 90 K C -0.443 176.164 176.600 0.012 0.000 0.975 90 K CA -1.011 55.365 56.287 0.149 0.000 0.895 90 K CB 1.913 34.458 32.500 0.076 0.000 1.060 90 K HN 0.047 nan 8.250 nan 0.000 0.448 91 L N 3.386 124.506 121.223 -0.171 0.000 2.261 91 L HA 0.207 4.547 4.340 0.000 0.000 0.289 91 L C -1.157 175.624 176.870 -0.150 0.000 1.059 91 L CA -0.288 54.367 54.840 -0.307 0.000 0.816 91 L CB 1.169 42.792 42.059 -0.726 0.000 1.191 91 L HN 0.315 nan 8.230 nan 0.000 0.431 92 V N 5.318 125.182 119.914 -0.082 0.000 2.357 92 V HA 0.291 4.411 4.120 0.000 0.000 0.284 92 V C -0.334 175.763 176.094 0.004 0.000 1.018 92 V CA -0.634 61.651 62.300 -0.026 0.000 0.841 92 V CB 1.153 32.971 31.823 -0.008 0.000 0.991 92 V HN 0.721 nan 8.190 nan 0.000 0.437 93 H N 5.341 124.347 119.070 -0.107 0.000 2.581 93 H HA 0.590 5.146 4.556 0.000 0.000 0.308 93 H C -1.072 174.209 175.328 -0.078 0.000 1.040 93 H CA -0.968 55.005 56.048 -0.125 0.000 1.231 93 H CB 1.453 31.127 29.762 -0.147 0.000 1.396 93 H HN 0.555 nan 8.280 nan 0.000 0.467 94 L N 5.217 126.530 121.223 0.149 0.000 2.282 94 L HA 0.303 4.643 4.340 0.000 0.000 0.288 94 L C -0.977 175.917 176.870 0.040 0.000 1.033 94 L CA -0.174 54.700 54.840 0.056 0.000 0.807 94 L CB 1.592 43.673 42.059 0.038 0.000 1.209 94 L HN 0.712 nan 8.230 nan 0.000 0.423 95 Q N 4.825 124.634 119.800 0.015 0.000 2.316 95 Q HA 0.531 4.871 4.340 0.000 0.000 0.264 95 Q C -1.135 175.005 176.000 0.234 0.000 0.987 95 Q CA -0.669 55.161 55.803 0.045 0.000 0.852 95 Q CB 2.211 30.916 28.738 -0.055 0.000 1.287 95 Q HN 0.517 nan 8.270 nan 0.000 0.448 96 K N 2.345 122.874 120.400 0.215 0.000 2.378 96 K HA 0.633 4.953 4.320 0.000 0.000 0.252 96 K C -1.507 175.323 176.600 0.383 0.000 0.931 96 K CA -0.708 55.726 56.287 0.245 0.000 0.794 96 K CB 1.746 34.292 32.500 0.077 0.000 1.181 96 K HN 0.643 nan 8.250 nan 0.000 0.425 97 W N 1.326 122.606 121.300 -0.033 0.000 3.573 97 W HA 0.298 4.958 4.660 0.000 0.000 0.306 97 W C -1.268 175.240 176.519 -0.018 0.000 1.227 97 W CA -0.785 56.540 57.345 -0.032 0.000 1.212 97 W CB 0.648 30.082 29.460 -0.043 0.000 1.331 97 W HN 0.571 nan 8.180 nan 0.000 0.524 98 D N 2.705 123.058 120.400 -0.077 0.000 2.751 98 D HA -0.172 4.468 4.640 0.000 0.000 0.233 98 D C 1.462 177.604 176.300 -0.263 0.000 1.149 98 D CA 2.722 56.622 54.000 -0.166 0.000 0.682 98 D CB -1.290 39.412 40.800 -0.164 0.000 1.068 98 D HN 1.746 nan 8.370 nan 0.000 0.429 99 G N -0.747 107.920 108.800 -0.222 0.000 2.184 99 G HA2 -0.365 3.596 3.960 0.000 0.000 0.264 99 G HA3 -0.365 3.596 3.960 0.000 0.000 0.264 99 G C 0.315 175.040 174.900 -0.292 0.000 0.975 99 G CA 0.904 45.881 45.100 -0.205 0.000 0.642 99 G HN 0.522 nan 8.290 nan 0.000 0.536 100 Q N 0.153 119.635 119.800 -0.530 0.000 2.195 100 Q HA 0.634 4.974 4.340 0.000 0.000 0.250 100 Q C 0.082 175.767 176.000 -0.526 0.000 0.988 100 Q CA -0.386 55.037 55.803 -0.633 0.000 0.911 100 Q CB 1.144 29.149 28.738 -1.222 0.000 1.258 100 Q HN 0.711 nan 8.270 nan 0.000 0.475 101 E N -0.206 119.829 120.200 -0.274 0.000 2.390 101 E HA 0.636 4.986 4.350 0.000 0.000 0.277 101 E C -1.366 175.406 176.600 0.287 0.000 0.939 101 E CA -0.802 55.622 56.400 0.040 0.000 0.769 101 E CB 2.083 31.802 29.700 0.030 0.000 1.251 101 E HN 0.374 nan 8.360 nan 0.000 0.450 102 T N 1.005 115.791 114.554 0.387 0.000 2.916 102 T HA 0.531 4.881 4.350 0.000 0.000 0.305 102 T C -0.859 173.947 174.700 0.176 0.000 1.119 102 T CA -0.833 61.479 62.100 0.353 0.000 1.008 102 T CB 1.817 70.945 68.868 0.433 0.000 1.129 102 T HN 0.638 nan 8.240 nan 0.000 0.480 103 T N 0.510 115.147 114.554 0.138 0.000 2.829 103 T HA 0.756 5.106 4.350 0.000 0.000 0.280 103 T C -0.982 173.719 174.700 0.000 0.000 0.999 103 T CA -0.875 61.253 62.100 0.048 0.000 0.983 103 T CB 0.554 69.449 68.868 0.044 0.000 0.968 103 T HN 0.250 nan 8.240 nan 0.000 0.446 104 L N 3.289 124.479 121.223 -0.056 0.000 2.345 104 L HA 0.578 4.918 4.340 0.000 0.000 0.274 104 L C -0.545 176.303 176.870 -0.037 0.000 0.999 104 L CA -0.708 54.084 54.840 -0.080 0.000 0.849 104 L CB 1.780 43.758 42.059 -0.136 0.000 1.220 104 L HN 0.570 nan 8.230 nan 0.000 0.422 105 V N 3.414 123.303 119.914 -0.042 0.000 2.417 105 V HA 0.557 4.677 4.120 0.000 0.000 0.291 105 V C 0.086 176.157 176.094 -0.038 0.000 1.024 105 V CA -0.694 61.588 62.300 -0.030 0.000 0.861 105 V CB 1.820 33.636 31.823 -0.011 0.000 0.985 105 V HN 0.612 nan 8.190 nan 0.000 0.436 106 R N 3.838 124.309 120.500 -0.048 0.000 2.387 106 R HA 0.613 4.953 4.340 0.000 0.000 0.314 106 R C -0.521 175.866 176.300 0.144 0.000 0.958 106 R CA -0.562 55.531 56.100 -0.012 0.000 0.846 106 R CB 2.075 32.312 30.300 -0.106 0.000 1.147 106 R HN 0.933 nan 8.270 nan 0.000 0.447 107 E N 3.650 123.928 120.200 0.131 0.000 2.343 107 E HA 0.351 4.701 4.350 0.000 0.000 0.270 107 E C -1.045 175.564 176.600 0.015 0.000 0.895 107 E CA -0.954 55.531 56.400 0.142 0.000 0.767 107 E CB 1.571 31.313 29.700 0.070 0.000 1.248 107 E HN 0.133 nan 8.360 nan 0.000 0.440 108 L N 2.956 124.125 121.223 -0.091 0.000 2.282 108 L HA 0.470 4.810 4.340 0.000 0.000 0.288 108 L C -0.567 176.265 176.870 -0.064 0.000 1.033 108 L CA -0.846 53.903 54.840 -0.151 0.000 0.807 108 L CB 0.930 42.808 42.059 -0.303 0.000 1.209 108 L HN 0.665 nan 8.230 nan 0.000 0.423 109 I N 3.581 124.134 120.570 -0.029 0.000 2.500 109 I HA 0.233 4.403 4.170 0.000 0.000 0.286 109 I C 0.027 176.151 176.117 0.011 0.000 1.063 109 I CA -0.312 60.984 61.300 -0.006 0.000 1.062 109 I CB 1.644 39.646 38.000 0.002 0.000 1.223 109 I HN 0.553 nan 8.210 nan 0.000 0.435 110 D N 5.154 125.560 120.400 0.010 0.000 2.837 110 D HA -0.185 4.455 4.640 0.000 0.000 0.230 110 D C 1.305 177.628 176.300 0.038 0.000 1.152 110 D CA 1.707 55.719 54.000 0.020 0.000 0.736 110 D CB -0.645 40.167 40.800 0.021 0.000 1.084 110 D HN 1.161 nan 8.370 nan 0.000 0.429 111 G N -0.827 108.002 108.800 0.047 0.000 2.179 111 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 111 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 111 G C 0.366 175.378 174.900 0.188 0.000 0.977 111 G CA 0.848 46.004 45.100 0.093 0.000 0.641 111 G HN 0.483 nan 8.290 nan 0.000 0.533 112 K N -0.289 120.197 120.400 0.143 0.000 2.118 112 K HA 0.702 5.022 4.320 0.000 0.000 0.254 112 K C -0.271 176.361 176.600 0.053 0.000 0.961 112 K CA -0.855 55.544 56.287 0.185 0.000 0.876 112 K CB 2.209 34.780 32.500 0.117 0.000 1.077 112 K HN 0.151 nan 8.250 nan 0.000 0.440 113 L N 3.896 125.092 121.223 -0.046 0.000 2.265 113 L HA 0.342 4.683 4.340 0.000 0.000 0.289 113 L C -1.154 175.670 176.870 -0.077 0.000 1.033 113 L CA -0.855 53.801 54.840 -0.307 0.000 0.814 113 L CB 0.517 41.984 42.059 -0.987 0.000 1.203 113 L HN 0.456 nan 8.230 nan 0.000 0.423 114 I N 6.416 126.959 120.570 -0.046 0.000 2.321 114 I HA 0.258 4.428 4.170 0.000 0.000 0.291 114 I C -0.270 175.841 176.117 -0.009 0.000 0.998 114 I CA -0.653 60.648 61.300 0.001 0.000 1.227 114 I CB 1.341 39.343 38.000 0.002 0.000 1.368 114 I HN 0.468 nan 8.210 nan 0.000 0.466 115 L N 7.307 128.535 121.223 0.008 0.000 2.280 115 L HA 0.555 4.895 4.340 0.000 0.000 0.287 115 L C -0.147 176.694 176.870 -0.047 0.000 1.023 115 L CA 0.366 55.190 54.840 -0.028 0.000 0.819 115 L CB 1.327 43.380 42.059 -0.010 0.000 1.212 115 L HN 0.557 nan 8.230 nan 0.000 0.420 116 T N 6.669 121.189 114.554 -0.056 0.000 2.779 116 T HA 0.593 4.943 4.350 0.000 0.000 0.280 116 T C -0.375 174.262 174.700 -0.105 0.000 0.987 116 T CA -0.239 61.822 62.100 -0.065 0.000 0.966 116 T CB 0.749 69.600 68.868 -0.029 0.000 0.933 116 T HN 0.438 nan 8.240 nan 0.000 0.442 117 L N 3.294 124.404 121.223 -0.188 0.000 2.313 117 L HA 0.591 4.931 4.340 0.000 0.000 0.283 117 L C 0.140 176.915 176.870 -0.159 0.000 1.013 117 L CA -0.665 53.967 54.840 -0.346 0.000 0.816 117 L CB 1.697 43.194 42.059 -0.937 0.000 1.236 117 L HN 0.554 nan 8.230 nan 0.000 0.419 118 T N 0.840 115.450 114.554 0.093 0.000 2.841 118 T HA 0.492 4.842 4.350 0.000 0.000 0.285 118 T C -1.381 173.587 174.700 0.447 0.000 0.991 118 T CA -0.626 61.615 62.100 0.236 0.000 0.966 118 T CB 1.241 70.182 68.868 0.122 0.000 0.962 118 T HN 0.552 nan 8.240 nan 0.000 0.438 119 H N 0.901 120.167 119.070 0.327 0.000 2.947 119 H HA 0.577 5.133 4.556 0.000 0.000 0.354 119 H C 0.636 176.022 175.328 0.096 0.000 1.085 119 H CA 0.855 57.016 56.048 0.189 0.000 1.253 119 H CB 0.974 30.797 29.762 0.101 0.000 1.757 119 H HN 0.878 nan 8.280 nan 0.000 0.523 120 G N 2.620 111.132 108.800 -0.480 0.000 2.629 120 G HA2 -0.416 3.544 3.960 0.000 0.000 0.313 120 G HA3 -0.416 3.544 3.960 0.000 0.000 0.313 120 G C 1.134 175.972 174.900 -0.102 0.000 1.217 120 G CA 1.522 46.427 45.100 -0.325 0.000 0.994 120 G HN 1.320 nan 8.290 nan 0.000 0.549 121 T N -1.016 113.511 114.554 -0.044 0.000 3.069 121 T HA 0.665 5.015 4.350 0.000 0.000 0.252 121 T C 0.922 175.654 174.700 0.053 0.000 1.053 121 T CA 1.327 63.430 62.100 0.004 0.000 0.964 121 T CB 0.294 69.162 68.868 0.000 0.000 1.005 121 T HN 1.886 nan 8.240 nan 0.000 0.532 122 A N 1.343 124.222 122.820 0.098 0.000 2.366 122 A HA 0.659 4.979 4.320 0.000 0.000 0.272 122 A C -0.330 177.376 177.584 0.204 0.000 1.135 122 A CA -0.515 51.620 52.037 0.164 0.000 0.804 122 A CB 0.548 19.681 19.000 0.222 0.000 1.064 122 A HN 0.383 nan 8.150 nan 0.000 0.499 123 V N 2.332 122.340 119.914 0.156 0.000 2.525 123 V HA 0.420 4.540 4.120 0.000 0.000 0.299 123 V C -0.319 175.832 176.094 0.096 0.000 1.034 123 V CA -0.685 61.684 62.300 0.115 0.000 0.863 123 V CB 1.139 33.004 31.823 0.070 0.000 0.999 123 V HN 1.113 nan 8.190 nan 0.000 0.423 124 C N 4.798 124.129 119.300 0.051 0.000 2.456 124 C HA 0.921 5.381 4.460 0.000 0.000 0.325 124 C C 0.453 175.427 174.990 -0.027 0.000 1.217 124 C CA 0.086 59.128 59.018 0.038 0.000 1.687 124 C CB 1.067 28.856 27.740 0.082 0.000 2.270 124 C HN 1.067 nan 8.230 nan 0.000 0.499 125 T N 3.433 117.977 114.554 -0.016 0.000 2.809 125 T HA 0.645 4.995 4.350 0.000 0.000 0.284 125 T C -0.789 173.876 174.700 -0.058 0.000 0.992 125 T CA -0.584 61.495 62.100 -0.034 0.000 0.957 125 T CB 0.726 69.587 68.868 -0.013 0.000 0.942 125 T HN 0.883 nan 8.240 nan 0.000 0.439 126 R N 2.095 122.553 120.500 -0.070 0.000 2.534 126 R HA 0.630 4.970 4.340 0.000 0.000 0.301 126 R C -0.670 175.607 176.300 -0.038 0.000 0.961 126 R CA -0.769 55.270 56.100 -0.103 0.000 0.871 126 R CB 2.209 32.427 30.300 -0.138 0.000 1.170 126 R HN 0.672 nan 8.270 nan 0.000 0.446 127 T N 2.946 117.436 114.554 -0.108 0.000 2.779 127 T HA 0.402 4.752 4.350 0.000 0.000 0.280 127 T C -1.078 173.556 174.700 -0.110 0.000 0.987 127 T CA -0.412 61.667 62.100 -0.035 0.000 0.966 127 T CB 0.525 69.377 68.868 -0.026 0.000 0.933 127 T HN 0.276 nan 8.240 nan 0.000 0.442 128 Y N 1.311 121.621 120.300 0.015 0.000 2.409 128 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 128 Y C 0.764 176.820 175.900 0.261 0.000 1.033 128 Y CA -0.970 57.200 58.100 0.117 0.000 1.094 128 Y CB 1.537 40.054 38.460 0.095 0.000 1.210 128 Y HN 0.568 nan 8.280 nan 0.000 0.456 129 E N 1.681 122.134 120.200 0.421 0.000 2.227 129 E HA 0.293 4.643 4.350 0.000 0.000 0.268 129 E C -1.141 175.635 176.600 0.293 0.000 0.907 129 E CA -1.291 55.324 56.400 0.358 0.000 0.786 129 E CB 2.148 31.942 29.700 0.156 0.000 1.191 129 E HN 0.386 nan 8.360 nan 0.000 0.411 130 K N 2.179 122.590 120.400 0.018 0.000 2.322 130 K HA 0.052 4.372 4.320 0.000 0.000 0.283 130 K C -0.184 176.263 176.600 -0.255 0.000 1.042 130 K CA 0.108 56.097 56.287 -0.497 0.000 0.958 130 K CB 0.819 32.878 32.500 -0.735 0.000 0.984 130 K HN 0.483 nan 8.250 nan 0.000 0.473 131 E N 0.000 120.041 120.200 -0.264 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.310 56.400 -0.149 0.000 0.976 131 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440