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 1ku8_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.965 174.900 0.108 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 K N 0.618 121.083 120.400 0.108 0.000 2.262 2 K HA 0.652 4.973 4.320 0.002 0.000 0.282 2 K C 0.540 177.211 176.600 0.119 0.000 1.066 2 K CA -0.294 56.097 56.287 0.174 0.000 0.901 2 K CB 0.976 33.632 32.500 0.261 0.000 1.089 2 K HN 0.802 nan 8.250 nan 0.000 0.476 3 A N 4.263 127.144 122.820 0.102 0.000 2.407 3 A HA 0.424 4.745 4.320 0.002 0.000 0.248 3 A C -0.498 177.172 177.584 0.143 0.000 1.082 3 A CA -0.301 51.768 52.037 0.053 0.000 0.785 3 A CB -0.129 18.907 19.000 0.060 0.000 1.020 3 A HN 0.742 nan 8.150 nan 0.000 0.489 4 F N -0.526 119.407 119.950 -0.028 0.000 2.626 4 F HA 0.794 5.321 4.527 0.000 0.000 0.311 4 F C -1.084 174.728 175.800 0.020 0.000 1.088 4 F CA -1.192 56.778 58.000 -0.050 0.000 0.949 4 F CB 2.036 40.814 39.000 -0.370 0.000 1.322 4 F HN 0.398 nan 8.300 nan 0.000 0.461 5 D N 1.657 122.241 120.400 0.307 0.000 2.354 5 D HA 0.181 4.821 4.640 0.002 0.000 0.230 5 D C -0.504 176.031 176.300 0.391 0.000 1.361 5 D CA -0.220 53.945 54.000 0.275 0.000 0.992 5 D CB 1.152 42.062 40.800 0.183 0.000 1.409 5 D HN 0.610 nan 8.370 nan 0.000 0.573 6 D N 1.992 122.705 120.400 0.521 0.000 2.219 6 D HA 0.175 4.816 4.640 0.002 0.000 0.205 6 D C 1.419 177.850 176.300 0.218 0.000 0.970 6 D CA 1.618 55.915 54.000 0.496 0.000 0.851 6 D CB 0.076 41.289 40.800 0.688 0.000 0.943 6 D HN 0.765 nan 8.370 nan 0.000 0.488 7 G N 0.096 108.858 108.800 -0.064 0.000 2.587 7 G HA2 0.106 4.067 3.960 0.002 0.000 0.212 7 G HA3 0.106 4.067 3.960 0.002 0.000 0.212 7 G C -0.542 173.716 174.900 -1.070 0.000 1.327 7 G CA -0.265 44.499 45.100 -0.560 0.000 0.898 7 G HN 0.551 nan 8.290 nan 0.000 0.551 8 A N -0.840 121.336 122.820 -1.073 0.000 2.325 8 A HA 0.981 5.302 4.320 0.002 0.000 0.333 8 A C -0.544 176.407 177.584 -1.054 0.000 1.155 8 A CA -0.164 51.367 52.037 -0.844 0.000 0.814 8 A CB 0.997 19.707 19.000 -0.482 0.000 1.206 8 A HN 1.330 nan 8.150 nan 0.000 0.482 9 F N -0.763 118.964 119.950 -0.372 0.000 3.012 9 F HA 0.470 4.998 4.527 0.001 0.000 0.346 9 F C 1.537 177.276 175.800 -0.102 0.000 1.239 9 F CA -0.167 57.662 58.000 -0.286 0.000 1.028 9 F CB 0.955 39.713 39.000 -0.403 0.000 1.497 9 F HN 0.435 nan 8.300 nan 0.000 0.521 10 T N -0.532 114.139 114.554 0.195 0.000 3.051 10 T HA 0.500 4.851 4.350 0.002 0.000 0.255 10 T C 0.373 175.206 174.700 0.221 0.000 1.085 10 T CA 0.747 62.943 62.100 0.160 0.000 1.109 10 T CB 0.146 69.105 68.868 0.152 0.000 0.921 10 T HN 0.864 nan 8.240 nan 0.000 0.488 11 G N 0.365 109.303 108.800 0.230 0.000 2.325 11 G HA2 0.501 4.462 3.960 0.002 0.000 0.295 11 G HA3 0.501 4.462 3.960 0.002 0.000 0.295 11 G C -2.208 172.791 174.900 0.165 0.000 1.274 11 G CA -1.024 44.232 45.100 0.260 0.000 0.857 11 G HN 0.202 nan 8.290 nan 0.000 0.499 12 I N 0.252 120.891 120.570 0.115 0.000 2.465 12 I HA 0.478 4.649 4.170 0.002 0.000 0.291 12 I C 0.940 176.974 176.117 -0.137 0.000 1.014 12 I CA -0.757 60.531 61.300 -0.020 0.000 1.093 12 I CB 2.547 40.599 38.000 0.086 0.000 1.267 12 I HN 0.600 nan 8.210 nan 0.000 0.431 13 R N 2.486 122.819 120.500 -0.278 0.000 2.191 13 R HA 0.278 4.619 4.340 0.002 0.000 0.196 13 R C 0.152 176.333 176.300 -0.198 0.000 0.991 13 R CA 0.294 56.261 56.100 -0.221 0.000 1.075 13 R CB 0.805 30.933 30.300 -0.287 0.000 1.040 13 R HN 0.603 nan 8.270 nan 0.000 0.526 14 E N 0.225 120.247 120.200 -0.298 0.000 2.375 14 E HA 0.373 4.724 4.350 0.002 0.000 0.280 14 E C -1.595 174.722 176.600 -0.471 0.000 0.972 14 E CA -0.521 55.676 56.400 -0.338 0.000 0.782 14 E CB 1.900 31.430 29.700 -0.284 0.000 1.229 14 E HN -0.059 nan 8.360 nan 0.000 0.439 15 I N 2.892 123.147 120.570 -0.525 0.000 2.498 15 I HA 0.376 4.547 4.170 0.002 0.000 0.290 15 I C -0.872 174.895 176.117 -0.584 0.000 1.032 15 I CA -0.916 59.974 61.300 -0.685 0.000 1.073 15 I CB 1.872 39.371 38.000 -0.835 0.000 1.251 15 I HN 0.324 nan 8.210 nan 0.000 0.426 16 N N 7.623 125.961 118.700 -0.603 0.000 2.524 16 N HA 0.537 5.278 4.740 0.002 0.000 0.261 16 N C -1.171 174.072 175.510 -0.445 0.000 0.998 16 N CA -0.440 52.343 53.050 -0.444 0.000 0.915 16 N CB 2.179 40.444 38.487 -0.369 0.000 1.187 16 N HN 0.378 nan 8.380 nan 0.000 0.507 17 L N -0.498 120.526 121.223 -0.332 0.000 2.257 17 L HA 0.871 5.212 4.340 0.002 0.000 0.257 17 L C 0.129 176.942 176.870 -0.094 0.000 1.033 17 L CA -0.913 53.811 54.840 -0.194 0.000 0.835 17 L CB 1.515 43.536 42.059 -0.063 0.000 1.398 17 L HN 0.342 nan 8.230 nan 0.000 0.429 18 S N -0.588 115.092 115.700 -0.032 0.000 2.599 18 S HA 0.925 5.396 4.470 0.002 0.000 0.287 18 S C -1.142 173.573 174.600 0.192 0.000 1.105 18 S CA -0.416 57.817 58.200 0.056 0.000 0.899 18 S CB 1.653 64.831 63.200 -0.038 0.000 1.100 18 S HN 1.378 nan 8.310 nan 0.000 0.482 19 Y N -0.661 119.745 120.300 0.176 0.000 2.670 19 Y HA 0.782 5.333 4.550 0.002 0.000 0.334 19 Y C -1.519 174.647 175.900 0.443 0.000 1.185 19 Y CA -1.171 57.112 58.100 0.305 0.000 1.053 19 Y CB 0.915 39.509 38.460 0.224 0.000 1.298 19 Y HN 0.787 nan 8.280 nan 0.000 0.459 20 N N 0.862 119.747 118.700 0.309 0.000 2.310 20 N HA 0.284 5.025 4.740 0.002 0.000 0.292 20 N C -0.465 175.132 175.510 0.146 0.000 1.049 20 N CA -0.690 52.398 53.050 0.063 0.000 0.849 20 N CB 2.230 40.750 38.487 0.056 0.000 1.532 20 N HN 0.725 nan 8.380 nan 0.000 0.479 21 K N 1.665 122.115 120.400 0.082 0.000 2.209 21 K HA -0.048 4.273 4.320 0.002 0.000 0.204 21 K C 0.946 177.582 176.600 0.059 0.000 1.048 21 K CA 1.410 57.776 56.287 0.131 0.000 0.940 21 K CB 0.147 32.705 32.500 0.097 0.000 0.729 21 K HN 0.655 nan 8.250 nan 0.000 0.451 22 E N -0.329 119.881 120.200 0.017 0.000 2.427 22 E HA -0.048 4.303 4.350 0.002 0.000 0.196 22 E C 1.064 177.630 176.600 -0.056 0.000 1.028 22 E CA 1.320 57.710 56.400 -0.017 0.000 0.864 22 E CB 0.194 29.878 29.700 -0.027 0.000 0.813 22 E HN 0.554 nan 8.360 nan 0.000 0.514 23 T N -2.661 111.864 114.554 -0.049 0.000 3.236 23 T HA 0.660 5.011 4.350 0.002 0.000 0.146 23 T C 0.343 174.930 174.700 -0.189 0.000 0.898 23 T CA 0.081 62.053 62.100 -0.213 0.000 0.882 23 T CB 0.509 69.168 68.868 -0.348 0.000 1.609 23 T HN 0.076 nan 8.240 nan 0.000 0.316 24 A N -0.076 122.688 122.820 -0.093 0.000 2.588 24 A HA 0.669 4.990 4.320 0.002 0.000 0.309 24 A C -1.498 176.287 177.584 0.335 0.000 1.173 24 A CA -0.846 51.233 52.037 0.069 0.000 0.631 24 A CB 0.075 19.026 19.000 -0.081 0.000 1.364 24 A HN 0.517 nan 8.150 nan 0.000 0.526 25 I N 1.338 122.081 120.570 0.289 0.000 2.634 25 I HA 0.354 4.525 4.170 0.002 0.000 0.284 25 I C 1.266 177.469 176.117 0.144 0.000 1.124 25 I CA 1.178 62.620 61.300 0.237 0.000 1.417 25 I CB 0.322 38.412 38.000 0.150 0.000 1.396 25 I HN 0.875 nan 8.210 nan 0.000 0.571 26 G N 5.811 114.471 108.800 -0.233 0.000 2.495 26 G HA2 0.090 4.051 3.960 0.002 0.000 0.219 26 G HA3 0.090 4.051 3.960 0.002 0.000 0.219 26 G C 0.006 174.613 174.900 -0.488 0.000 1.875 26 G CA -0.104 44.509 45.100 -0.811 0.000 0.757 26 G HN 0.552 nan 8.290 nan 0.000 0.682 27 D N -0.086 120.031 120.400 -0.471 0.000 2.313 27 D HA 0.495 5.136 4.640 0.002 0.000 0.247 27 D C -1.516 174.738 176.300 -0.076 0.000 1.094 27 D CA 0.237 54.096 54.000 -0.235 0.000 0.925 27 D CB 2.364 43.030 40.800 -0.222 0.000 1.188 27 D HN 0.041 nan 8.370 nan 0.000 0.430 28 F N 0.995 120.785 119.950 -0.266 0.000 2.588 28 F HA 0.208 4.736 4.527 0.001 0.000 0.318 28 F C -1.180 174.438 175.800 -0.302 0.000 1.155 28 F CA -0.462 57.369 58.000 -0.282 0.000 0.967 28 F CB 1.672 40.513 39.000 -0.266 0.000 1.236 28 F HN 0.114 nan 8.300 nan 0.000 0.455 29 Q N 5.066 124.332 119.800 -0.889 0.000 2.377 29 Q HA 0.714 5.055 4.340 0.002 0.000 0.279 29 Q C -2.232 173.222 176.000 -0.911 0.000 1.049 29 Q CA -0.787 54.580 55.803 -0.727 0.000 0.825 29 Q CB 3.004 31.435 28.738 -0.512 0.000 1.401 29 Q HN 0.572 nan 8.270 nan 0.000 0.404 30 V N 2.325 121.793 119.914 -0.742 0.000 2.656 30 V HA 0.447 4.568 4.120 0.002 0.000 0.307 30 V C -0.496 175.145 176.094 -0.756 0.000 1.051 30 V CA -0.794 60.990 62.300 -0.860 0.000 0.893 30 V CB 1.978 33.147 31.823 -1.090 0.000 0.999 30 V HN 0.602 nan 8.190 nan 0.000 0.426 31 V N 5.345 124.871 119.914 -0.648 0.000 2.318 31 V HA 0.394 4.515 4.120 0.002 0.000 0.271 31 V C -0.529 175.266 176.094 -0.499 0.000 1.030 31 V CA -0.412 61.608 62.300 -0.467 0.000 0.844 31 V CB 0.418 32.036 31.823 -0.341 0.000 1.015 31 V HN 0.717 nan 8.190 nan 0.000 0.460 32 Y N 2.305 122.420 120.300 -0.308 0.000 2.334 32 Y HA 0.398 4.950 4.550 0.002 0.000 0.325 32 Y C 0.552 176.279 175.900 -0.289 0.000 1.308 32 Y CA -0.463 57.444 58.100 -0.321 0.000 1.389 32 Y CB 0.842 38.944 38.460 -0.598 0.000 1.328 32 Y HN 0.612 nan 8.280 nan 0.000 0.532 33 D N 0.814 121.136 120.400 -0.130 0.000 2.168 33 D HA 0.381 5.022 4.640 0.002 0.000 0.246 33 D C -1.757 174.557 176.300 0.023 0.000 1.050 33 D CA -0.451 53.394 54.000 -0.258 0.000 0.857 33 D CB 1.062 41.429 40.800 -0.722 0.000 1.169 33 D HN 0.324 nan 8.370 nan 0.000 0.453 34 L N 3.932 125.199 121.223 0.074 0.000 2.388 34 L HA 0.445 4.786 4.340 0.002 0.000 0.267 34 L C -0.576 176.347 176.870 0.088 0.000 0.995 34 L CA -0.232 54.681 54.840 0.122 0.000 0.864 34 L CB 0.044 42.189 42.059 0.143 0.000 1.216 34 L HN 0.727 nan 8.230 nan 0.000 0.430 35 N N 3.867 122.621 118.700 0.089 0.000 2.735 35 N HA -0.204 4.537 4.740 0.002 0.000 0.248 35 N C 0.909 176.481 175.510 0.104 0.000 1.083 35 N CA 0.858 53.959 53.050 0.085 0.000 0.703 35 N CB -1.039 37.479 38.487 0.053 0.000 1.005 35 N HN 1.194 nan 8.380 nan 0.000 0.550 36 G N -2.531 106.355 108.800 0.143 0.000 2.176 36 G HA2 -0.270 3.691 3.960 0.002 0.000 0.232 36 G HA3 -0.270 3.691 3.960 0.002 0.000 0.232 36 G C -0.007 174.967 174.900 0.123 0.000 0.986 36 G CA 0.279 45.482 45.100 0.172 0.000 0.643 36 G HN 0.478 nan 8.290 nan 0.000 0.522 37 S N 1.084 116.831 115.700 0.079 0.000 2.566 37 S HA 0.739 5.210 4.470 0.002 0.000 0.298 37 S C -2.841 171.775 174.600 0.027 0.000 1.083 37 S CA -1.132 57.101 58.200 0.055 0.000 0.978 37 S CB 2.796 66.033 63.200 0.062 0.000 1.073 37 S HN 0.117 nan 8.310 nan 0.000 0.491 38 P HA 0.285 nan 4.420 nan 0.000 0.275 38 P C -1.541 175.781 177.300 0.036 0.000 1.227 38 P CA -0.150 62.930 63.100 -0.033 0.000 0.781 38 P CB 0.217 31.874 31.700 -0.071 0.000 0.906 39 Y N 2.765 123.004 120.300 -0.102 0.000 2.326 39 Y HA 0.393 4.946 4.550 0.005 0.000 0.329 39 Y C -0.880 174.938 175.900 -0.136 0.000 0.973 39 Y CA -1.011 57.040 58.100 -0.083 0.000 1.162 39 Y CB 1.250 39.678 38.460 -0.052 0.000 1.147 39 Y HN 0.023 nan 8.280 nan 0.000 0.456 40 V N 6.970 126.514 119.914 -0.617 0.000 2.405 40 V HA 0.339 4.460 4.120 0.002 0.000 0.264 40 V C 0.996 176.786 176.094 -0.507 0.000 1.048 40 V CA -0.004 62.011 62.300 -0.476 0.000 0.966 40 V CB 0.156 31.754 31.823 -0.374 0.000 1.015 40 V HN 0.979 nan 8.190 nan 0.000 0.477 41 G N 3.394 112.035 108.800 -0.265 0.000 2.636 41 G HA2 0.318 4.279 3.960 0.002 0.000 0.246 41 G HA3 0.318 4.279 3.960 0.002 0.000 0.246 41 G C -0.111 174.673 174.900 -0.193 0.000 1.216 41 G CA -0.242 44.813 45.100 -0.076 0.000 0.854 41 G HN 0.693 nan 8.290 nan 0.000 0.572 42 Q N -0.176 119.539 119.800 -0.142 0.000 2.364 42 Q HA 0.067 4.408 4.340 0.002 0.000 0.267 42 Q C 0.125 175.732 176.000 -0.656 0.000 0.999 42 Q CA -0.169 55.440 55.803 -0.324 0.000 0.886 42 Q CB 0.570 29.171 28.738 -0.230 0.000 1.243 42 Q HN 0.533 nan 8.270 nan 0.000 0.415 43 N N 2.552 120.938 118.700 -0.522 0.000 2.408 43 N HA 0.071 4.812 4.740 0.002 0.000 0.257 43 N C -1.389 173.781 175.510 -0.567 0.000 1.064 43 N CA -0.087 52.657 53.050 -0.510 0.000 0.952 43 N CB 0.368 38.669 38.487 -0.310 0.000 1.093 43 N HN 0.482 nan 8.380 nan 0.000 0.490 44 H N 3.370 122.272 119.070 -0.279 0.000 2.690 44 H HA 0.239 4.796 4.556 0.001 0.000 0.289 44 H C -0.084 175.114 175.328 -0.217 0.000 1.089 44 H CA -0.137 55.732 56.048 -0.299 0.000 1.299 44 H CB 0.607 29.981 29.762 -0.646 0.000 1.405 44 H HN 0.313 nan 8.280 nan 0.000 0.463 45 K N 1.729 122.091 120.400 -0.063 0.000 2.138 45 K HA 0.224 4.545 4.320 0.002 0.000 0.263 45 K C 0.580 177.140 176.600 -0.067 0.000 0.965 45 K CA -0.648 55.594 56.287 -0.074 0.000 0.868 45 K CB 2.497 34.969 32.500 -0.046 0.000 1.083 45 K HN 0.416 nan 8.250 nan 0.000 0.443 46 S N 1.200 116.819 115.700 -0.134 0.000 2.576 46 S HA 0.014 4.485 4.470 0.002 0.000 0.272 46 S C 0.890 175.506 174.600 0.027 0.000 1.352 46 S CA -0.337 57.756 58.200 -0.178 0.000 1.021 46 S CB 0.164 63.269 63.200 -0.159 0.000 0.887 46 S HN 0.422 nan 8.310 nan 0.000 0.542 47 F N 1.970 121.804 119.950 -0.193 0.000 2.502 47 F HA 0.225 4.753 4.527 0.001 0.000 0.298 47 F C 0.985 176.744 175.800 -0.068 0.000 1.111 47 F CA -0.151 57.724 58.000 -0.209 0.000 1.445 47 F CB -1.065 37.636 39.000 -0.499 0.000 1.081 47 F HN 0.519 nan 8.300 nan 0.000 0.558 48 I N -3.087 117.605 120.570 0.202 0.000 3.170 48 I HA 0.719 4.890 4.170 0.002 0.000 0.312 48 I C -0.012 176.248 176.117 0.238 0.000 1.085 48 I CA -0.879 60.533 61.300 0.187 0.000 0.999 48 I CB 2.059 40.147 38.000 0.147 0.000 1.233 48 I HN -0.164 nan 8.210 nan 0.000 0.467 49 T N -2.029 112.592 114.554 0.113 0.000 2.858 49 T HA 0.775 5.126 4.350 0.002 0.000 0.285 49 T C 0.479 175.116 174.700 -0.106 0.000 1.052 49 T CA -0.338 61.832 62.100 0.116 0.000 1.009 49 T CB 1.281 70.195 68.868 0.077 0.000 1.241 49 T HN 1.744 nan 8.240 nan 0.000 0.542 50 G N -0.339 108.415 108.800 -0.077 0.000 2.175 50 G HA2 -0.087 3.874 3.960 0.002 0.000 0.182 50 G HA3 -0.087 3.874 3.960 0.002 0.000 0.182 50 G C -0.214 174.543 174.900 -0.237 0.000 1.003 50 G CA -0.662 44.329 45.100 -0.182 0.000 0.666 50 G HN 0.646 nan 8.290 nan 0.000 0.506 51 F N 1.373 121.311 119.950 -0.020 0.000 2.375 51 F HA 0.597 5.126 4.527 0.003 0.000 0.313 51 F C 1.198 176.929 175.800 -0.115 0.000 1.176 51 F CA 0.138 58.104 58.000 -0.057 0.000 1.142 51 F CB 0.911 39.903 39.000 -0.013 0.000 1.275 51 F HN -0.095 nan 8.300 nan 0.000 0.544 52 T N 3.953 118.498 114.554 -0.016 0.000 2.743 52 T HA 0.282 4.633 4.350 0.002 0.000 0.292 52 T C -2.506 172.176 174.700 -0.029 0.000 0.972 52 T CA -1.304 60.725 62.100 -0.118 0.000 0.967 52 T CB 0.873 69.532 68.868 -0.348 0.000 0.926 52 T HN 0.215 nan 8.240 nan 0.000 0.459 53 P HA 0.413 nan 4.420 nan 0.000 0.278 53 P C -0.906 176.408 177.300 0.024 0.000 1.238 53 P CA -0.492 62.614 63.100 0.009 0.000 0.794 53 P CB 1.139 32.825 31.700 -0.023 0.000 0.955 54 V N -0.696 119.197 119.914 -0.035 0.000 2.888 54 V HA 0.619 4.740 4.120 0.002 0.000 0.309 54 V C -0.864 175.124 176.094 -0.176 0.000 1.114 54 V CA -1.039 61.212 62.300 -0.081 0.000 0.940 54 V CB 2.262 33.970 31.823 -0.192 0.000 1.021 54 V HN 0.537 nan 8.190 nan 0.000 0.426 55 K N 4.401 124.719 120.400 -0.137 0.000 2.323 55 K HA 0.684 5.005 4.320 0.002 0.000 0.259 55 K C -1.367 175.133 176.600 -0.166 0.000 0.947 55 K CA -0.814 55.367 56.287 -0.176 0.000 0.819 55 K CB 1.736 34.159 32.500 -0.128 0.000 1.109 55 K HN 0.885 nan 8.250 nan 0.000 0.429 56 I N 3.577 123.979 120.570 -0.279 0.000 2.330 56 I HA 0.137 4.308 4.170 0.002 0.000 0.286 56 I C -0.533 175.382 176.117 -0.336 0.000 1.025 56 I CA -0.580 60.511 61.300 -0.348 0.000 1.197 56 I CB 1.741 39.394 38.000 -0.578 0.000 1.358 56 I HN 0.495 nan 8.210 nan 0.000 0.467 57 S N 7.559 123.140 115.700 -0.199 0.000 2.420 57 S HA 0.523 4.994 4.470 0.002 0.000 0.313 57 S C -0.063 174.482 174.600 -0.092 0.000 1.079 57 S CA -0.591 57.528 58.200 -0.136 0.000 1.104 57 S CB 0.652 63.817 63.200 -0.059 0.000 0.969 57 S HN 0.371 nan 8.310 nan 0.000 0.471 58 L N 2.348 123.510 121.223 -0.100 0.000 2.357 58 L HA 0.387 4.727 4.340 0.002 0.000 0.273 58 L C 0.511 177.436 176.870 0.092 0.000 1.080 58 L CA -0.785 54.055 54.840 0.000 0.000 0.803 58 L CB 0.596 42.661 42.059 0.010 0.000 1.174 58 L HN 0.458 nan 8.230 nan 0.000 0.443 59 D N 2.360 122.833 120.400 0.121 0.000 2.608 59 D HA 0.052 4.693 4.640 0.002 0.000 0.224 59 D C -0.429 175.963 176.300 0.153 0.000 1.123 59 D CA -0.260 53.813 54.000 0.122 0.000 1.030 59 D CB -0.314 40.542 40.800 0.093 0.000 1.093 59 D HN 0.185 nan 8.370 nan 0.000 0.497 60 F N 3.183 123.161 119.950 0.047 0.000 2.484 60 F HA 0.296 4.821 4.527 -0.004 0.000 0.360 60 F C -1.014 174.818 175.800 0.055 0.000 1.101 60 F CA -1.555 56.482 58.000 0.062 0.000 1.251 60 F CB 1.037 40.064 39.000 0.045 0.000 1.132 60 F HN 0.189 nan 8.300 nan 0.000 0.570 61 P HA -0.012 nan 4.420 nan 0.000 0.251 61 P C 0.982 178.101 177.300 -0.303 0.000 1.223 61 P CA 0.805 63.275 63.100 -1.051 0.000 0.796 61 P CB 0.092 31.116 31.700 -1.127 0.000 1.068 62 S N -0.648 114.987 115.700 -0.107 0.000 2.453 62 S HA -0.079 4.392 4.470 0.002 0.000 0.231 62 S C 0.902 175.597 174.600 0.158 0.000 1.005 62 S CA 0.141 58.360 58.200 0.031 0.000 0.949 62 S CB -0.509 62.706 63.200 0.026 0.000 0.774 62 S HN 0.334 nan 8.310 nan 0.000 0.510 63 E N 0.269 120.564 120.200 0.159 0.000 2.175 63 E HA 0.512 4.863 4.350 0.002 0.000 0.278 63 E C -1.280 175.495 176.600 0.292 0.000 0.969 63 E CA -1.098 55.406 56.400 0.174 0.000 0.796 63 E CB 0.897 30.678 29.700 0.135 0.000 1.104 63 E HN 0.551 nan 8.360 nan 0.000 0.395 64 Y N 1.367 121.745 120.300 0.131 0.000 2.571 64 Y HA 0.474 5.029 4.550 0.007 0.000 0.341 64 Y C -1.048 174.955 175.900 0.173 0.000 1.076 64 Y CA -1.395 56.800 58.100 0.158 0.000 1.029 64 Y CB 0.427 38.975 38.460 0.146 0.000 1.308 64 Y HN 0.322 nan 8.280 nan 0.000 0.461 65 I N 3.600 124.326 120.570 0.260 0.000 2.556 65 I HA 0.110 4.281 4.170 0.002 0.000 0.284 65 I C 0.638 176.894 176.117 0.232 0.000 1.114 65 I CA 0.378 61.822 61.300 0.239 0.000 1.418 65 I CB 0.883 39.097 38.000 0.356 0.000 1.394 65 I HN 0.835 nan 8.210 nan 0.000 0.552 66 M N 4.226 123.909 119.600 0.137 0.000 2.379 66 M HA 0.265 4.746 4.480 0.002 0.000 0.265 66 M C 0.238 176.623 176.300 0.142 0.000 1.095 66 M CA 0.376 55.760 55.300 0.139 0.000 1.075 66 M CB 0.612 33.240 32.600 0.046 0.000 1.443 66 M HN 0.562 nan 8.290 nan 0.000 0.519 67 E N 0.651 120.943 120.200 0.154 0.000 2.354 67 E HA 0.441 4.792 4.350 0.002 0.000 0.283 67 E C -1.850 174.833 176.600 0.138 0.000 0.938 67 E CA -0.452 56.025 56.400 0.127 0.000 0.777 67 E CB 2.759 32.502 29.700 0.072 0.000 1.222 67 E HN -0.111 nan 8.360 nan 0.000 0.423 68 V N 3.139 123.131 119.914 0.130 0.000 2.540 68 V HA 0.649 4.770 4.120 0.002 0.000 0.302 68 V C -0.323 175.794 176.094 0.038 0.000 1.035 68 V CA -0.309 62.035 62.300 0.073 0.000 0.873 68 V CB 1.499 33.468 31.823 0.243 0.000 0.992 68 V HN 0.777 nan 8.190 nan 0.000 0.428 69 S N 2.654 118.277 115.700 -0.129 0.000 2.720 69 S HA 1.044 5.514 4.470 0.002 0.000 0.287 69 S C -0.279 173.970 174.600 -0.586 0.000 1.168 69 S CA -0.142 57.844 58.200 -0.356 0.000 0.832 69 S CB 2.312 65.324 63.200 -0.314 0.000 1.166 69 S HN 1.576 nan 8.310 nan 0.000 0.493 70 G N -0.637 107.477 108.800 -1.144 0.000 2.335 70 G HA2 0.489 4.450 3.960 0.002 0.000 0.291 70 G HA3 0.489 4.450 3.960 0.002 0.000 0.291 70 G C -2.624 171.694 174.900 -0.969 0.000 1.261 70 G CA -0.663 43.965 45.100 -0.786 0.000 0.871 70 G HN 0.712 nan 8.290 nan 0.000 0.491 71 Y N -0.076 120.113 120.300 -0.185 0.000 2.492 71 Y HA 0.661 5.212 4.550 0.002 0.000 0.346 71 Y C 0.442 176.513 175.900 0.285 0.000 0.997 71 Y CA -0.213 57.915 58.100 0.046 0.000 1.025 71 Y CB 2.737 41.200 38.460 0.004 0.000 1.263 71 Y HN 0.769 nan 8.280 nan 0.000 0.454 72 T N -0.526 114.292 114.554 0.441 0.000 2.888 72 T HA 0.962 5.313 4.350 0.002 0.000 0.284 72 T C -0.075 174.762 174.700 0.229 0.000 1.017 72 T CA -0.466 61.828 62.100 0.325 0.000 1.022 72 T CB 1.876 70.903 68.868 0.265 0.000 1.013 72 T HN 1.047 nan 8.240 nan 0.000 0.465 73 G N 0.983 109.885 108.800 0.170 0.000 2.488 73 G HA2 0.436 4.397 3.960 0.002 0.000 0.301 73 G HA3 0.436 4.397 3.960 0.002 0.000 0.301 73 G C -1.790 173.165 174.900 0.090 0.000 1.339 73 G CA -1.174 43.995 45.100 0.115 0.000 0.803 73 G HN 0.936 nan 8.290 nan 0.000 0.482 74 N N -0.908 117.828 118.700 0.060 0.000 2.434 74 N HA 0.541 5.282 4.740 0.002 0.000 0.272 74 N C -0.832 174.681 175.510 0.004 0.000 1.040 74 N CA -0.280 52.803 53.050 0.056 0.000 0.956 74 N CB 1.553 40.069 38.487 0.048 0.000 1.108 74 N HN 0.283 nan 8.380 nan 0.000 0.481 75 V N 2.827 122.739 119.914 -0.003 0.000 2.443 75 V HA 0.278 4.399 4.120 0.002 0.000 0.293 75 V C 0.139 176.247 176.094 0.024 0.000 1.021 75 V CA -0.750 61.459 62.300 -0.153 0.000 0.848 75 V CB 1.197 32.680 31.823 -0.566 0.000 0.998 75 V HN 0.946 nan 8.190 nan 0.000 0.424 76 S N 3.837 119.569 115.700 0.052 0.000 3.521 76 S HA -0.219 4.252 4.470 0.002 0.000 0.362 76 S C 1.450 176.205 174.600 0.258 0.000 1.044 76 S CA 1.556 59.863 58.200 0.178 0.000 1.091 76 S CB -1.236 62.128 63.200 0.274 0.000 0.908 76 S HN 2.218 nan 8.310 nan 0.000 0.473 77 G N -1.403 107.482 108.800 0.141 0.000 2.176 77 G HA2 -0.321 3.640 3.960 0.002 0.000 0.253 77 G HA3 -0.321 3.640 3.960 0.002 0.000 0.253 77 G C -0.223 174.639 174.900 -0.062 0.000 0.979 77 G CA 0.291 45.406 45.100 0.026 0.000 0.641 77 G HN 0.684 nan 8.290 nan 0.000 0.530 78 Y N -0.233 120.175 120.300 0.179 0.000 2.341 78 Y HA 0.562 5.113 4.550 0.002 0.000 0.337 78 Y C 0.501 176.502 175.900 0.169 0.000 1.014 78 Y CA -0.943 57.295 58.100 0.229 0.000 1.111 78 Y CB 2.195 40.903 38.460 0.414 0.000 1.194 78 Y HN 0.043 nan 8.280 nan 0.000 0.462 79 V N 5.848 125.923 119.914 0.269 0.000 2.385 79 V HA 0.475 4.596 4.120 0.002 0.000 0.269 79 V C -0.129 176.117 176.094 0.254 0.000 1.043 79 V CA -0.445 61.977 62.300 0.204 0.000 0.906 79 V CB 0.366 32.275 31.823 0.143 0.000 0.995 79 V HN 0.619 nan 8.190 nan 0.000 0.467 80 V N 3.160 123.213 119.914 0.232 0.000 3.167 80 V HA 0.645 4.766 4.120 0.002 0.000 0.310 80 V C -0.369 175.862 176.094 0.227 0.000 1.207 80 V CA -1.028 61.420 62.300 0.248 0.000 1.059 80 V CB 2.114 34.116 31.823 0.298 0.000 1.079 80 V HN 0.276 nan 8.190 nan 0.000 0.446 81 V N 2.267 122.330 119.914 0.248 0.000 2.387 81 V HA 0.332 4.453 4.120 0.002 0.000 0.260 81 V C 1.440 177.681 176.094 0.245 0.000 1.054 81 V CA 0.025 62.505 62.300 0.300 0.000 0.967 81 V CB 0.084 32.096 31.823 0.315 0.000 1.036 81 V HN 0.871 nan 8.190 nan 0.000 0.481 82 R N 2.305 122.945 120.500 0.233 0.000 2.240 82 R HA 0.163 4.504 4.340 0.002 0.000 0.203 82 R C 0.706 177.108 176.300 0.170 0.000 1.011 82 R CA 0.378 56.571 56.100 0.154 0.000 1.007 82 R CB 0.468 30.829 30.300 0.102 0.000 0.911 82 R HN 0.596 nan 8.270 nan 0.000 0.468 83 S N -0.163 115.665 115.700 0.213 0.000 2.547 83 S HA 0.556 5.027 4.470 0.002 0.000 0.270 83 S C -1.723 172.963 174.600 0.144 0.000 1.150 83 S CA -0.774 57.526 58.200 0.166 0.000 0.850 83 S CB 1.244 64.535 63.200 0.152 0.000 1.118 83 S HN 0.049 nan 8.310 nan 0.000 0.461 84 L N 2.229 123.510 121.223 0.097 0.000 2.422 84 L HA 0.678 5.019 4.340 0.002 0.000 0.264 84 L C -0.867 175.990 176.870 -0.021 0.000 0.984 84 L CA -0.586 54.250 54.840 -0.006 0.000 0.819 84 L CB 2.758 44.820 42.059 0.005 0.000 1.330 84 L HN 0.670 nan 8.230 nan 0.000 0.410 85 T N 1.656 116.089 114.554 -0.203 0.000 2.921 85 T HA 0.606 4.957 4.350 0.002 0.000 0.297 85 T C -1.136 173.443 174.700 -0.202 0.000 1.013 85 T CA -0.374 61.668 62.100 -0.096 0.000 0.990 85 T CB 1.080 69.893 68.868 -0.091 0.000 1.023 85 T HN 0.121 nan 8.240 nan 0.000 0.447 86 F N 2.573 122.658 119.950 0.226 0.000 2.427 86 F HA 0.513 5.041 4.527 0.001 0.000 0.348 86 F C 0.419 176.372 175.800 0.256 0.000 1.125 86 F CA -0.956 57.192 58.000 0.247 0.000 0.989 86 F CB 1.557 40.707 39.000 0.250 0.000 1.165 86 F HN 0.224 nan 8.300 nan 0.000 0.442 87 K N 3.079 123.663 120.400 0.306 0.000 2.265 87 K HA 0.520 4.841 4.320 0.002 0.000 0.267 87 K C -0.133 176.584 176.600 0.194 0.000 0.994 87 K CA -0.356 56.058 56.287 0.211 0.000 0.860 87 K CB 1.155 33.714 32.500 0.100 0.000 1.099 87 K HN 0.787 nan 8.250 nan 0.000 0.448 88 T N -0.178 114.485 114.554 0.182 0.000 2.889 88 T HA 0.171 4.522 4.350 0.002 0.000 0.278 88 T C 1.161 175.819 174.700 -0.070 0.000 0.995 88 T CA -0.646 61.489 62.100 0.058 0.000 0.966 88 T CB 0.732 69.682 68.868 0.136 0.000 1.237 88 T HN 0.675 nan 8.240 nan 0.000 0.591 89 N N -0.214 118.336 118.700 -0.250 0.000 2.494 89 N HA -0.061 4.679 4.740 0.002 0.000 0.182 89 N C 1.196 176.651 175.510 -0.091 0.000 1.076 89 N CA 0.580 53.496 53.050 -0.225 0.000 0.908 89 N CB -0.090 38.158 38.487 -0.399 0.000 0.967 89 N HN 0.762 nan 8.380 nan 0.000 0.449 90 K N 0.508 120.883 120.400 -0.043 0.000 2.262 90 K HA 0.042 4.363 4.320 0.002 0.000 0.200 90 K C 0.389 176.976 176.600 -0.022 0.000 1.058 90 K CA 0.439 56.722 56.287 -0.006 0.000 0.974 90 K CB 0.418 32.939 32.500 0.035 0.000 0.910 90 K HN 0.288 nan 8.250 nan 0.000 0.484 91 K N -1.127 119.261 120.400 -0.021 0.000 2.544 91 K HA 0.257 4.578 4.320 0.002 0.000 0.282 91 K C -1.495 175.030 176.600 -0.125 0.000 1.020 91 K CA -0.981 55.235 56.287 -0.119 0.000 0.830 91 K CB 1.458 33.814 32.500 -0.241 0.000 1.521 91 K HN -0.207 nan 8.250 nan 0.000 0.376 92 T N 1.055 115.471 114.554 -0.231 0.000 2.829 92 T HA 0.474 4.825 4.350 0.002 0.000 0.280 92 T C -1.636 172.894 174.700 -0.284 0.000 0.999 92 T CA -0.437 61.588 62.100 -0.125 0.000 0.983 92 T CB 0.379 69.205 68.868 -0.070 0.000 0.968 92 T HN 0.367 nan 8.240 nan 0.000 0.446 93 Y N 1.654 122.017 120.300 0.105 0.000 2.345 93 Y HA 0.613 5.165 4.550 0.002 0.000 0.331 93 Y C 0.919 176.807 175.900 -0.021 0.000 0.959 93 Y CA -0.128 58.065 58.100 0.155 0.000 1.204 93 Y CB 1.480 40.145 38.460 0.340 0.000 1.135 93 Y HN 1.126 nan 8.280 nan 0.000 0.477 94 G N 3.532 112.045 108.800 -0.478 0.000 2.422 94 G HA2 -0.076 3.885 3.960 0.002 0.000 0.607 94 G HA3 -0.076 3.885 3.960 0.002 0.000 0.607 94 G C -3.038 171.599 174.900 -0.438 0.000 1.270 94 G CA -1.446 43.084 45.100 -0.950 0.000 0.992 94 G HN 0.458 nan 8.290 nan 0.000 0.499 95 P HA 0.425 nan 4.420 nan 0.000 0.271 95 P C -1.372 175.639 177.300 -0.482 0.000 1.216 95 P CA 0.244 63.154 63.100 -0.316 0.000 0.776 95 P CB 0.311 31.929 31.700 -0.136 0.000 0.881 96 Y N 1.374 121.559 120.300 -0.191 0.000 2.328 96 Y HA 0.559 5.109 4.550 0.001 0.000 0.337 96 Y C 1.353 177.000 175.900 -0.422 0.000 0.966 96 Y CA 0.655 58.428 58.100 -0.545 0.000 1.136 96 Y CB 1.607 39.747 38.460 -0.533 0.000 1.170 96 Y HN 0.912 nan 8.280 nan 0.000 0.470 97 G N 0.725 109.378 108.800 -0.245 0.000 2.384 97 G HA2 -0.048 3.913 3.960 0.002 0.000 0.200 97 G HA3 -0.048 3.913 3.960 0.002 0.000 0.200 97 G C -1.852 173.124 174.900 0.125 0.000 1.205 97 G CA -0.789 44.426 45.100 0.193 0.000 1.116 97 G HN 0.509 nan 8.290 nan 0.000 0.547 98 V N 1.482 121.450 119.914 0.091 0.000 2.357 98 V HA 0.538 4.659 4.120 0.002 0.000 0.284 98 V C 1.111 177.164 176.094 -0.068 0.000 1.018 98 V CA 0.421 62.727 62.300 0.009 0.000 0.841 98 V CB 1.114 32.936 31.823 -0.001 0.000 0.991 98 V HN 1.444 nan 8.190 nan 0.000 0.437 99 T N 0.287 114.741 114.554 -0.166 0.000 3.607 99 T HA 0.274 4.625 4.350 0.002 0.000 0.225 99 T C 0.276 174.484 174.700 -0.819 0.000 0.904 99 T CA -0.146 61.698 62.100 -0.427 0.000 0.962 99 T CB -0.099 68.577 68.868 -0.320 0.000 1.221 99 T HN 0.443 nan 8.240 nan 0.000 0.641 100 S N -0.353 115.022 115.700 -0.542 0.000 2.536 100 S HA 0.855 5.326 4.470 0.002 0.000 0.287 100 S C 0.218 174.727 174.600 -0.153 0.000 1.101 100 S CA 0.275 58.221 58.200 -0.423 0.000 0.950 100 S CB 1.375 64.452 63.200 -0.205 0.000 1.056 100 S HN 1.122 nan 8.310 nan 0.000 0.481 101 G N 2.007 110.811 108.800 0.008 0.000 2.240 101 G HA2 0.085 4.046 3.960 0.002 0.000 0.199 101 G HA3 0.085 4.046 3.960 0.002 0.000 0.199 101 G C -1.091 173.993 174.900 0.306 0.000 1.342 101 G CA -0.343 44.863 45.100 0.176 0.000 1.145 101 G HN 0.788 nan 8.290 nan 0.000 0.477 102 T N 4.024 118.749 114.554 0.285 0.000 2.795 102 T HA 0.687 5.038 4.350 0.002 0.000 0.282 102 T C -2.391 172.386 174.700 0.128 0.000 0.980 102 T CA -0.656 61.564 62.100 0.200 0.000 1.012 102 T CB 2.178 71.130 68.868 0.139 0.000 0.936 102 T HN 0.536 nan 8.240 nan 0.000 0.457 103 P HA 0.573 nan 4.420 nan 0.000 0.282 103 P C -1.272 175.934 177.300 -0.157 0.000 1.259 103 P CA -0.665 62.148 63.100 -0.478 0.000 0.826 103 P CB 0.827 32.169 31.700 -0.597 0.000 1.064 104 F N -0.783 119.012 119.950 -0.258 0.000 2.619 104 F HA 0.670 5.198 4.527 0.001 0.000 0.308 104 F C -1.318 174.400 175.800 -0.137 0.000 1.097 104 F CA -0.996 56.916 58.000 -0.147 0.000 0.953 104 F CB 1.872 40.812 39.000 -0.101 0.000 1.287 104 F HN 0.334 nan 8.300 nan 0.000 0.446 105 N N 2.755 121.495 118.700 0.067 0.000 2.406 105 N HA 0.432 5.173 4.740 0.002 0.000 0.283 105 N C -2.549 173.011 175.510 0.084 0.000 1.074 105 N CA -0.549 52.505 53.050 0.007 0.000 0.916 105 N CB 2.260 40.698 38.487 -0.081 0.000 1.639 105 N HN 0.973 nan 8.380 nan 0.000 0.485 106 L N 2.868 124.157 121.223 0.109 0.000 2.337 106 L HA 0.590 4.931 4.340 0.002 0.000 0.269 106 L C -2.658 174.261 176.870 0.083 0.000 1.018 106 L CA -1.444 53.450 54.840 0.091 0.000 0.876 106 L CB 1.146 43.269 42.059 0.107 0.000 1.236 106 L HN 0.422 nan 8.230 nan 0.000 0.436 107 P HA 0.355 nan 4.420 nan 0.000 0.290 107 P C -0.852 176.490 177.300 0.071 0.000 1.276 107 P CA -0.196 62.941 63.100 0.061 0.000 0.808 107 P CB 1.637 33.361 31.700 0.039 0.000 0.966 108 I N 2.463 123.089 120.570 0.093 0.000 2.362 108 I HA 0.241 4.412 4.170 0.002 0.000 0.289 108 I C 1.526 177.705 176.117 0.103 0.000 0.994 108 I CA -0.343 61.018 61.300 0.101 0.000 1.158 108 I CB 2.191 40.275 38.000 0.139 0.000 1.315 108 I HN 0.405 nan 8.210 nan 0.000 0.451 109 E N 4.870 125.118 120.200 0.081 0.000 2.166 109 E HA 0.089 4.440 4.350 0.002 0.000 0.192 109 E C 0.361 177.012 176.600 0.085 0.000 0.967 109 E CA 0.383 56.828 56.400 0.076 0.000 0.840 109 E CB 0.579 30.310 29.700 0.052 0.000 0.795 109 E HN 0.654 nan 8.360 nan 0.000 0.470 110 N N -0.868 117.876 118.700 0.074 0.000 2.324 110 N HA 0.416 5.157 4.740 0.002 0.000 0.285 110 N C -1.019 174.525 175.510 0.057 0.000 1.076 110 N CA 0.266 53.352 53.050 0.061 0.000 0.864 110 N CB 1.895 40.405 38.487 0.039 0.000 1.632 110 N HN 0.269 nan 8.380 nan 0.000 0.478 111 G N 1.186 110.012 108.800 0.044 0.000 2.408 111 G HA2 0.058 4.019 3.960 0.002 0.000 0.682 111 G HA3 0.058 4.019 3.960 0.002 0.000 0.682 111 G C -1.965 172.976 174.900 0.068 0.000 1.303 111 G CA -0.860 44.267 45.100 0.044 0.000 0.966 111 G HN 0.513 nan 8.290 nan 0.000 0.560 112 L N -0.613 120.659 121.223 0.082 0.000 2.393 112 L HA 0.643 4.984 4.340 0.002 0.000 0.260 112 L C 0.134 177.093 176.870 0.148 0.000 1.002 112 L CA -1.054 53.863 54.840 0.129 0.000 0.818 112 L CB 2.344 44.464 42.059 0.102 0.000 1.369 112 L HN 0.589 nan 8.230 nan 0.000 0.412 113 I N 2.168 122.851 120.570 0.188 0.000 2.416 113 I HA 0.109 4.280 4.170 0.002 0.000 0.288 113 I C 0.770 177.010 176.117 0.206 0.000 1.051 113 I CA -0.162 61.230 61.300 0.155 0.000 1.375 113 I CB 1.299 39.388 38.000 0.147 0.000 1.407 113 I HN 0.449 nan 8.210 nan 0.000 0.516 114 V N 2.414 122.448 119.914 0.200 0.000 3.253 114 V HA 0.706 4.827 4.120 0.002 0.000 0.320 114 V C 0.308 176.556 176.094 0.256 0.000 1.442 114 V CA 0.028 62.474 62.300 0.243 0.000 1.097 114 V CB -0.033 31.881 31.823 0.151 0.000 1.008 114 V HN 0.859 nan 8.190 nan 0.000 0.463 115 G N -0.295 108.679 108.800 0.289 0.000 2.411 115 G HA2 0.569 4.530 3.960 0.002 0.000 0.295 115 G HA3 0.569 4.530 3.960 0.002 0.000 0.295 115 G C -1.875 173.271 174.900 0.409 0.000 1.542 115 G CA -0.602 44.702 45.100 0.341 0.000 0.814 115 G HN 0.107 nan 8.290 nan 0.000 0.557 116 F N 0.393 120.746 119.950 0.672 0.000 2.576 116 F HA 0.763 5.291 4.527 0.002 0.000 0.313 116 F C 0.384 176.552 175.800 0.613 0.000 1.078 116 F CA -0.719 57.697 58.000 0.692 0.000 0.921 116 F CB 3.076 42.566 39.000 0.816 0.000 1.232 116 F HN 0.696 nan 8.300 nan 0.000 0.459 117 K N 0.874 121.568 120.400 0.491 0.000 2.509 117 K HA 0.987 5.308 4.320 0.002 0.000 0.266 117 K C -0.795 175.425 176.600 -0.634 0.000 0.987 117 K CA -1.008 55.183 56.287 -0.160 0.000 0.868 117 K CB 2.706 35.230 32.500 0.040 0.000 1.421 117 K HN 0.854 nan 8.250 nan 0.000 0.444 118 G N -0.138 107.882 108.800 -1.300 0.000 2.452 118 G HA2 0.328 4.289 3.960 0.002 0.000 0.224 118 G HA3 0.328 4.289 3.960 0.002 0.000 0.224 118 G C -1.672 172.724 174.900 -0.840 0.000 1.208 118 G CA -0.175 44.428 45.100 -0.829 0.000 0.946 118 G HN 0.713 nan 8.290 nan 0.000 0.481 119 S N -0.835 114.453 115.700 -0.687 0.000 2.543 119 S HA 0.731 5.202 4.470 0.002 0.000 0.271 119 S C -1.458 172.998 174.600 -0.240 0.000 1.148 119 S CA -0.632 57.289 58.200 -0.464 0.000 0.914 119 S CB 0.991 63.680 63.200 -0.853 0.000 1.096 119 S HN 0.764 nan 8.310 nan 0.000 0.471 120 I N 3.987 124.489 120.570 -0.113 0.000 2.499 120 I HA 0.534 4.705 4.170 0.002 0.000 0.288 120 I C 0.753 176.541 176.117 -0.548 0.000 1.048 120 I CA -0.691 60.476 61.300 -0.222 0.000 1.062 120 I CB 1.966 39.887 38.000 -0.132 0.000 1.238 120 I HN 0.788 nan 8.210 nan 0.000 0.426 121 G N 3.431 111.754 108.800 -0.795 0.000 3.267 121 G HA2 0.153 4.114 3.960 0.002 0.000 0.200 121 G HA3 0.153 4.114 3.960 0.002 0.000 0.200 121 G C 0.475 174.436 174.900 -1.566 0.000 1.603 121 G CA 0.160 44.225 45.100 -1.724 0.000 0.753 121 G HN 0.504 nan 8.290 nan 0.000 0.755 122 Y N -0.827 118.840 120.300 -1.055 0.000 2.224 122 Y HA 0.055 4.606 4.550 0.002 0.000 0.289 122 Y C 1.026 176.151 175.900 -1.292 0.000 1.146 122 Y CA 0.910 58.302 58.100 -1.181 0.000 1.182 122 Y CB 0.209 37.602 38.460 -1.777 0.000 0.983 122 Y HN 0.142 nan 8.280 nan 0.000 0.524 123 W N -1.604 119.647 121.300 -0.082 0.000 3.040 123 W HA 0.346 5.007 4.660 0.001 0.000 0.344 123 W C -1.123 175.333 176.519 -0.104 0.000 1.201 123 W CA -1.811 55.514 57.345 -0.034 0.000 1.119 123 W CB 0.468 29.974 29.460 0.078 0.000 1.478 123 W HN -0.492 nan 8.180 nan 0.000 0.586 124 L N 2.992 124.317 121.223 0.170 0.000 2.565 124 L HA 0.040 4.381 4.340 0.002 0.000 0.275 124 L C 0.947 177.883 176.870 0.110 0.000 1.137 124 L CA 0.933 55.811 54.840 0.063 0.000 0.915 124 L CB -0.338 41.742 42.059 0.035 0.000 1.232 124 L HN 0.241 nan 8.230 nan 0.000 0.473 125 D N 4.441 124.842 120.400 0.002 0.000 2.120 125 D HA -0.040 4.601 4.640 0.002 0.000 0.202 125 D C -0.302 176.088 176.300 0.151 0.000 0.972 125 D CA 1.805 55.842 54.000 0.061 0.000 0.837 125 D CB 0.075 40.837 40.800 -0.064 0.000 0.989 125 D HN 0.626 nan 8.370 nan 0.000 0.469 126 Y N -1.371 118.996 120.300 0.112 0.000 2.702 126 Y HA 0.483 5.034 4.550 0.001 0.000 0.336 126 Y C -1.541 174.451 175.900 0.154 0.000 1.203 126 Y CA -2.183 55.965 58.100 0.080 0.000 1.072 126 Y CB 0.455 38.895 38.460 -0.035 0.000 1.327 126 Y HN -0.119 nan 8.280 nan 0.000 0.456 127 F N -1.052 118.956 119.950 0.096 0.000 2.693 127 F HA 0.914 5.442 4.527 0.000 0.000 0.309 127 F C -1.497 174.318 175.800 0.026 0.000 1.129 127 F CA -1.197 56.816 58.000 0.023 0.000 0.948 127 F CB 1.614 40.617 39.000 0.005 0.000 1.315 127 F HN 0.586 nan 8.300 nan 0.000 0.447 128 S N 1.919 117.632 115.700 0.022 0.000 2.632 128 S HA 0.834 5.305 4.470 0.002 0.000 0.289 128 S C -1.068 173.560 174.600 0.047 0.000 1.115 128 S CA -0.953 57.170 58.200 -0.129 0.000 0.889 128 S CB 2.008 65.119 63.200 -0.148 0.000 1.116 128 S HN 0.696 nan 8.310 nan 0.000 0.486 129 M N 1.623 121.185 119.600 -0.064 0.000 2.464 129 M HA 0.454 4.935 4.480 0.002 0.000 0.308 129 M C -1.789 174.481 176.300 -0.051 0.000 1.127 129 M CA -0.508 54.763 55.300 -0.049 0.000 0.913 129 M CB 1.707 34.255 32.600 -0.086 0.000 1.689 129 M HN 0.597 nan 8.290 nan 0.000 0.445 130 Y N 3.054 123.311 120.300 -0.071 0.000 2.359 130 Y HA 0.501 5.052 4.550 0.001 0.000 0.334 130 Y C -0.343 175.545 175.900 -0.020 0.000 1.058 130 Y CA -0.058 58.025 58.100 -0.028 0.000 1.244 130 Y CB 0.586 39.047 38.460 0.002 0.000 1.187 130 Y HN 0.442 nan 8.280 nan 0.000 0.510 131 L N 2.957 124.246 121.223 0.111 0.000 2.365 131 L HA 0.709 5.050 4.340 0.002 0.000 0.273 131 L C -0.201 176.718 176.870 0.080 0.000 1.000 131 L CA -0.629 54.262 54.840 0.085 0.000 0.819 131 L CB 2.080 44.166 42.059 0.044 0.000 1.284 131 L HN 0.586 nan 8.230 nan 0.000 0.418 132 S N 1.698 117.445 115.700 0.078 0.000 2.596 132 S HA 0.696 5.167 4.470 0.002 0.000 0.270 132 S C -0.851 173.776 174.600 0.045 0.000 1.155 132 S CA -0.590 57.644 58.200 0.058 0.000 0.827 132 S CB 1.412 64.649 63.200 0.061 0.000 1.130 132 S HN 0.464 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.240 121.223 0.028 0.000 2.949 133 L HA 0.000 4.341 4.340 0.002 0.000 0.249 133 L CA 0.000 54.849 54.840 0.015 0.000 0.813 133 L CB 0.000 42.064 42.059 0.008 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502