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 2tsa_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 E N 0.180 120.374 120.200 -0.010 0.000 2.886 2 E HA -0.231 4.119 4.350 0.000 0.000 0.255 2 E C -0.062 176.538 176.600 -0.001 0.000 1.343 2 E CA 0.723 57.111 56.400 -0.020 0.000 1.671 2 E CB -1.585 28.081 29.700 -0.055 0.000 2.005 2 E HN 1.227 nan 8.360 nan 0.000 0.564 3 c N 2.400 120.951 118.600 -0.081 0.000 2.285 3 c HA 0.750 5.320 4.570 0.000 0.000 0.361 3 c C 0.173 173.873 174.090 -0.651 0.000 1.361 3 c CA 0.407 56.666 56.329 -0.116 0.000 1.775 3 c CB -2.193 40.267 42.510 -0.083 0.000 2.409 3 c HN 0.682 nan 8.230 nan 0.000 0.572 4 S N -0.966 114.341 115.700 -0.656 0.000 2.587 4 S HA 0.753 5.223 4.470 0.000 0.000 0.269 4 S C -1.420 172.863 174.600 -0.529 0.000 1.154 4 S CA -0.587 57.045 58.200 -0.945 0.000 0.824 4 S CB 1.616 64.478 63.200 -0.563 0.000 1.118 4 S HN 0.330 nan 8.310 nan 0.000 0.462 5 V N 0.619 120.241 119.914 -0.488 0.000 3.087 5 V HA 0.688 4.808 4.120 0.000 0.000 0.306 5 V C -2.092 173.849 176.094 -0.256 0.000 1.187 5 V CA -0.619 61.555 62.300 -0.211 0.000 0.999 5 V CB 2.307 34.127 31.823 -0.005 0.000 1.049 5 V HN 1.053 nan 8.190 nan 0.000 0.431 6 D N 4.851 125.145 120.400 -0.177 0.000 2.349 6 D HA 0.584 5.224 4.640 0.000 0.000 0.232 6 D C -0.460 175.750 176.300 -0.151 0.000 1.071 6 D CA 0.325 54.224 54.000 -0.168 0.000 0.832 6 D CB 1.504 42.238 40.800 -0.111 0.000 1.086 6 D HN 0.502 nan 8.370 nan 0.000 0.504 7 I N 2.318 122.767 120.570 -0.203 0.000 2.441 7 I HA 0.294 4.464 4.170 0.000 0.000 0.295 7 I C -0.097 175.979 176.117 -0.070 0.000 0.994 7 I CA -0.814 60.378 61.300 -0.180 0.000 1.144 7 I CB 1.505 39.278 38.000 -0.378 0.000 1.314 7 I HN 0.221 nan 8.210 nan 0.000 0.445 8 Q N 4.657 124.472 119.800 0.024 0.000 2.323 8 Q HA 0.695 5.036 4.340 0.000 0.000 0.271 8 Q C -0.874 175.213 176.000 0.145 0.000 1.048 8 Q CA -0.973 54.874 55.803 0.074 0.000 0.792 8 Q CB 2.321 31.089 28.738 0.049 0.000 1.280 8 Q HN 0.737 nan 8.270 nan 0.000 0.441 9 G N 2.403 111.264 108.800 0.102 0.000 2.335 9 G HA2 0.437 4.397 3.960 0.000 0.000 0.316 9 G HA3 0.437 4.397 3.960 0.000 0.000 0.316 9 G C -0.610 174.094 174.900 -0.328 0.000 1.129 9 G CA -0.460 44.508 45.100 -0.220 0.000 0.899 9 G HN 0.782 nan 8.290 nan 0.000 0.448 10 N N 0.510 119.054 118.700 -0.259 0.000 2.938 10 N HA 0.276 5.016 4.740 0.000 0.000 0.335 10 N C 0.165 175.667 175.510 -0.014 0.000 1.358 10 N CA -0.845 52.105 53.050 -0.167 0.000 0.812 10 N CB 0.674 39.135 38.487 -0.045 0.000 1.233 10 N HN 0.146 nan 8.380 nan 0.000 0.593 11 D N -0.941 119.502 120.400 0.072 0.000 2.347 11 D HA -0.014 4.626 4.640 0.000 0.000 0.215 11 D C 0.373 176.684 176.300 0.020 0.000 0.976 11 D CA 0.797 54.859 54.000 0.103 0.000 0.884 11 D CB 0.026 40.891 40.800 0.107 0.000 0.915 11 D HN 0.526 nan 8.370 nan 0.000 0.526 12 Q N -0.225 119.563 119.800 -0.020 0.000 2.222 12 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 12 Q C 0.574 176.506 176.000 -0.115 0.000 0.877 12 Q CA -0.257 55.516 55.803 -0.051 0.000 0.958 12 Q CB 0.384 29.100 28.738 -0.037 0.000 1.075 12 Q HN 0.131 nan 8.270 nan 0.000 0.483 13 M N 0.435 119.946 119.600 -0.148 0.000 2.653 13 M HA -0.275 4.205 4.480 0.000 0.000 0.203 13 M C -1.495 174.587 176.300 -0.362 0.000 0.502 13 M CA 0.802 55.920 55.300 -0.303 0.000 0.601 13 M CB -0.712 31.612 32.600 -0.459 0.000 2.228 13 M HN 0.202 nan 8.290 nan 0.000 0.711 14 Q N -0.070 119.535 119.800 -0.324 0.000 2.433 14 Q HA 0.683 5.023 4.340 0.000 0.000 0.279 14 Q C -1.066 174.758 176.000 -0.295 0.000 1.105 14 Q CA -0.855 54.769 55.803 -0.299 0.000 0.815 14 Q CB 1.663 30.326 28.738 -0.125 0.000 1.403 14 Q HN 0.275 nan 8.270 nan 0.000 0.435 15 F N 1.683 121.593 119.950 -0.066 0.000 2.399 15 F HA 0.162 4.690 4.527 0.001 0.000 0.328 15 F C 1.525 177.348 175.800 0.039 0.000 1.084 15 F CA -1.151 56.857 58.000 0.014 0.000 1.053 15 F CB 0.710 39.834 39.000 0.206 0.000 1.209 15 F HN 0.588 nan 8.300 nan 0.000 0.502 16 N N -0.504 118.351 118.700 0.258 0.000 2.494 16 N HA -0.085 4.655 4.740 0.000 0.000 0.182 16 N C 0.190 175.799 175.510 0.164 0.000 1.076 16 N CA 0.551 53.690 53.050 0.148 0.000 0.908 16 N CB 0.169 38.710 38.487 0.090 0.000 0.967 16 N HN 0.509 nan 8.380 nan 0.000 0.449 17 T N -0.583 114.121 114.554 0.249 0.000 2.956 17 T HA 0.394 4.744 4.350 0.000 0.000 0.312 17 T C -1.010 173.962 174.700 0.454 0.000 1.151 17 T CA -0.735 61.524 62.100 0.265 0.000 1.024 17 T CB 1.021 70.005 68.868 0.194 0.000 1.140 17 T HN 0.062 nan 8.240 nan 0.000 0.473 18 N N 1.869 120.761 118.700 0.320 0.000 2.204 18 N HA 0.532 5.272 4.740 0.000 0.000 0.219 18 N C -0.550 175.070 175.510 0.183 0.000 1.151 18 N CA -0.251 52.928 53.050 0.216 0.000 0.867 18 N CB 1.292 39.829 38.487 0.083 0.000 1.043 18 N HN 0.692 nan 8.380 nan 0.000 0.516 19 A N 0.753 123.767 122.820 0.323 0.000 2.429 19 A HA 0.621 4.941 4.320 0.000 0.000 0.289 19 A C -1.211 176.551 177.584 0.296 0.000 1.043 19 A CA -0.422 51.778 52.037 0.272 0.000 0.722 19 A CB 0.851 19.938 19.000 0.146 0.000 1.243 19 A HN 0.100 nan 8.150 nan 0.000 0.415 20 I N 1.518 122.279 120.570 0.318 0.000 2.569 20 I HA 0.526 4.696 4.170 0.000 0.000 0.296 20 I C -0.378 175.794 176.117 0.091 0.000 1.028 20 I CA -0.390 61.019 61.300 0.181 0.000 1.082 20 I CB 2.811 40.903 38.000 0.152 0.000 1.264 20 I HN 0.584 nan 8.210 nan 0.000 0.429 21 T N 4.986 119.552 114.554 0.019 0.000 2.809 21 T HA 0.435 4.785 4.350 0.000 0.000 0.284 21 T C -0.508 174.114 174.700 -0.130 0.000 0.992 21 T CA -0.442 61.646 62.100 -0.021 0.000 0.957 21 T CB 1.660 70.540 68.868 0.020 0.000 0.942 21 T HN 0.128 nan 8.240 nan 0.000 0.439 22 V N 3.401 123.180 119.914 -0.226 0.000 2.394 22 V HA 0.325 4.445 4.120 0.000 0.000 0.282 22 V C 0.209 176.234 176.094 -0.115 0.000 1.031 22 V CA -0.804 61.280 62.300 -0.361 0.000 0.881 22 V CB 1.550 33.048 31.823 -0.542 0.000 0.982 22 V HN 0.836 nan 8.190 nan 0.000 0.451 23 D N 3.492 123.874 120.400 -0.032 0.000 2.341 23 D HA 0.190 4.830 4.640 0.000 0.000 0.245 23 D C 1.132 177.434 176.300 0.005 0.000 1.106 23 D CA -0.167 53.835 54.000 0.004 0.000 0.905 23 D CB 1.199 42.016 40.800 0.029 0.000 1.202 23 D HN 0.460 nan 8.370 nan 0.000 0.426 24 K N 0.852 121.257 120.400 0.009 0.000 2.280 24 K HA -0.072 4.248 4.320 0.000 0.000 0.202 24 K C 1.729 178.336 176.600 0.011 0.000 1.047 24 K CA 0.862 57.156 56.287 0.011 0.000 0.942 24 K CB 0.034 32.543 32.500 0.015 0.000 0.739 24 K HN 0.305 nan 8.250 nan 0.000 0.457 25 S N 0.863 116.571 115.700 0.012 0.000 2.428 25 S HA -0.058 4.412 4.470 0.000 0.000 0.230 25 S C 1.040 175.644 174.600 0.008 0.000 1.014 25 S CA 0.294 58.500 58.200 0.009 0.000 0.957 25 S CB -0.291 62.915 63.200 0.010 0.000 0.784 25 S HN 0.280 nan 8.310 nan 0.000 0.499 26 c N 3.327 121.937 118.600 0.017 0.000 2.633 26 c HA 0.198 4.768 4.570 0.000 0.000 0.415 26 c C 1.881 175.967 174.090 -0.007 0.000 1.393 26 c CA -0.437 55.902 56.329 0.017 0.000 1.700 26 c CB 0.195 42.747 42.510 0.071 0.000 2.541 26 c HN 0.469 nan 8.230 nan 0.000 0.603 27 K N 2.217 122.603 120.400 -0.025 0.000 2.137 27 K HA 0.027 4.348 4.320 0.000 0.000 0.202 27 K C 0.515 177.080 176.600 -0.059 0.000 1.052 27 K CA 1.610 57.878 56.287 -0.031 0.000 0.961 27 K CB 0.163 32.644 32.500 -0.030 0.000 0.741 27 K HN 0.854 nan 8.250 nan 0.000 0.452 28 Q N -0.858 118.887 119.800 -0.093 0.000 2.397 28 Q HA 0.360 4.701 4.340 0.000 0.000 0.275 28 Q C -1.584 174.295 176.000 -0.201 0.000 1.090 28 Q CA -0.999 54.701 55.803 -0.171 0.000 0.809 28 Q CB 2.003 30.649 28.738 -0.152 0.000 1.362 28 Q HN 0.076 nan 8.270 nan 0.000 0.431 29 F N 0.374 119.971 119.950 -0.588 0.000 2.551 29 F HA 0.559 5.087 4.527 0.000 0.000 0.316 29 F C -0.882 174.588 175.800 -0.549 0.000 1.089 29 F CA -0.229 57.439 58.000 -0.555 0.000 0.915 29 F CB 2.176 40.777 39.000 -0.665 0.000 1.186 29 F HN 0.355 nan 8.300 nan 0.000 0.456 30 T N 4.559 118.527 114.554 -0.976 0.000 2.863 30 T HA 0.657 5.008 4.350 0.000 0.000 0.285 30 T C -1.339 172.916 174.700 -0.740 0.000 1.009 30 T CA -0.601 61.111 62.100 -0.646 0.000 0.989 30 T CB 1.813 70.402 68.868 -0.465 0.000 1.004 30 T HN 0.357 nan 8.240 nan 0.000 0.455 31 V N 4.039 123.631 119.914 -0.537 0.000 2.531 31 V HA 0.448 4.569 4.120 0.000 0.000 0.301 31 V C -0.720 175.091 176.094 -0.472 0.000 1.034 31 V CA -1.012 60.910 62.300 -0.631 0.000 0.865 31 V CB 1.865 33.010 31.823 -1.130 0.000 0.995 31 V HN 0.798 nan 8.190 nan 0.000 0.424 32 N N 4.492 122.961 118.700 -0.384 0.000 2.444 32 N HA 0.467 5.208 4.740 0.000 0.000 0.262 32 N C -0.916 174.457 175.510 -0.228 0.000 0.974 32 N CA -0.438 52.458 53.050 -0.257 0.000 0.933 32 N CB 2.548 40.916 38.487 -0.198 0.000 1.137 32 N HN 0.473 nan 8.380 nan 0.000 0.498 33 L N 1.246 122.370 121.223 -0.165 0.000 2.322 33 L HA 0.575 4.915 4.340 0.000 0.000 0.279 33 L C 0.089 176.966 176.870 0.011 0.000 1.036 33 L CA 0.064 54.857 54.840 -0.078 0.000 0.807 33 L CB 1.565 43.614 42.059 -0.015 0.000 1.226 33 L HN 0.420 nan 8.230 nan 0.000 0.433 34 S N 2.039 117.775 115.700 0.061 0.000 2.651 34 S HA 0.505 4.975 4.470 0.000 0.000 0.279 34 S C -1.595 173.124 174.600 0.198 0.000 1.148 34 S CA -0.512 57.750 58.200 0.104 0.000 0.837 34 S CB 0.836 64.070 63.200 0.056 0.000 1.138 34 S HN 0.828 nan 8.310 nan 0.000 0.478 35 H N 2.237 121.378 119.070 0.119 0.000 2.716 35 H HA 0.424 4.980 4.556 0.000 0.000 0.260 35 H C -1.979 173.413 175.328 0.106 0.000 1.280 35 H CA -2.134 54.011 56.048 0.161 0.000 1.506 35 H CB 1.313 31.173 29.762 0.164 0.000 1.514 35 H HN 0.344 nan 8.280 nan 0.000 0.502 36 P HA -0.015 nan 4.420 nan 0.000 0.239 36 P C 0.982 178.425 177.300 0.239 0.000 1.184 36 P CA 0.496 63.710 63.100 0.190 0.000 0.760 36 P CB 0.421 32.180 31.700 0.099 0.000 0.884 37 G N 1.650 110.722 108.800 0.454 0.000 2.735 37 G HA2 0.047 4.008 3.960 0.000 0.000 0.192 37 G HA3 0.047 4.008 3.960 0.000 0.000 0.192 37 G C 0.547 175.525 174.900 0.130 0.000 1.547 37 G CA -0.209 45.052 45.100 0.269 0.000 1.080 37 G HN 0.348 nan 8.290 nan 0.000 0.569 38 N N -1.269 117.472 118.700 0.068 0.000 2.301 38 N HA 0.141 4.881 4.740 0.000 0.000 0.247 38 N C -0.521 174.968 175.510 -0.034 0.000 1.347 38 N CA -0.197 52.852 53.050 -0.002 0.000 0.844 38 N CB 0.566 39.060 38.487 0.011 0.000 1.332 38 N HN 0.196 nan 8.380 nan 0.000 0.494 39 L N 1.810 123.003 121.223 -0.051 0.000 2.343 39 L HA 0.558 4.898 4.340 0.000 0.000 0.275 39 L C -2.053 174.715 176.870 -0.169 0.000 1.056 39 L CA -1.872 52.930 54.840 -0.063 0.000 0.804 39 L CB 1.660 43.716 42.059 -0.005 0.000 1.203 39 L HN -0.087 nan 8.230 nan 0.000 0.440 40 P HA 0.045 nan 4.420 nan 0.000 0.274 40 P C -0.223 177.007 177.300 -0.117 0.000 1.256 40 P CA -0.475 62.561 63.100 -0.108 0.000 0.795 40 P CB 0.906 32.583 31.700 -0.038 0.000 1.038 41 K N 1.371 121.731 120.400 -0.068 0.000 2.147 41 K HA -0.193 4.128 4.320 0.000 0.000 0.205 41 K C 1.632 178.304 176.600 0.121 0.000 1.049 41 K CA 2.109 58.393 56.287 -0.005 0.000 0.936 41 K CB -0.430 32.095 32.500 0.043 0.000 0.722 41 K HN 0.487 nan 8.250 nan 0.000 0.446 42 N N -0.934 117.846 118.700 0.133 0.000 2.354 42 N HA -0.109 4.631 4.740 0.000 0.000 0.179 42 N C 1.318 177.017 175.510 0.315 0.000 1.021 42 N CA 1.015 54.210 53.050 0.240 0.000 0.887 42 N CB 0.051 38.619 38.487 0.134 0.000 0.974 42 N HN -0.049 nan 8.380 nan 0.000 0.437 43 V N -0.657 119.341 119.914 0.141 0.000 2.436 43 V HA 0.163 4.283 4.120 0.000 0.000 0.240 43 V C 0.971 176.990 176.094 -0.125 0.000 1.040 43 V CA 0.993 63.354 62.300 0.102 0.000 1.052 43 V CB -0.250 31.592 31.823 0.031 0.000 0.707 43 V HN 0.357 nan 8.190 nan 0.000 0.469 44 M N 1.002 120.404 119.600 -0.331 0.000 3.402 44 M HA 0.531 5.011 4.480 0.000 0.000 0.372 44 M C 0.096 175.990 176.300 -0.677 0.000 1.610 44 M CA -0.390 54.608 55.300 -0.504 0.000 0.650 44 M CB 0.293 32.819 32.600 -0.123 0.000 1.421 44 M HN 0.166 nan 8.290 nan 0.000 0.493 45 G N 0.580 108.829 108.800 -0.920 0.000 2.444 45 G HA2 0.476 4.437 3.960 0.000 0.000 0.268 45 G HA3 0.476 4.437 3.960 0.000 0.000 0.268 45 G C -0.920 173.809 174.900 -0.285 0.000 1.203 45 G CA -0.214 44.678 45.100 -0.346 0.000 0.835 45 G HN 0.604 nan 8.290 nan 0.000 0.543 46 H N 0.795 120.010 119.070 0.241 0.000 2.637 46 H HA 0.370 4.926 4.556 0.000 0.000 0.363 46 H C -0.218 175.323 175.328 0.355 0.000 1.131 46 H CA -0.794 55.435 56.048 0.302 0.000 1.183 46 H CB 2.316 32.261 29.762 0.304 0.000 1.637 46 H HN 0.685 nan 8.280 nan 0.000 0.531 47 N N 0.681 119.702 118.700 0.535 0.000 2.577 47 N HA 0.237 4.978 4.740 0.000 0.000 0.285 47 N C -1.454 174.371 175.510 0.524 0.000 1.309 47 N CA -0.976 52.348 53.050 0.455 0.000 0.798 47 N CB 1.750 40.459 38.487 0.369 0.000 1.463 47 N HN 0.645 nan 8.380 nan 0.000 0.518 48 W N 0.694 122.105 121.300 0.185 0.000 2.554 48 W HA 0.678 5.339 4.660 0.000 0.000 0.324 48 W C -1.910 174.600 176.519 -0.015 0.000 1.018 48 W CA -0.503 56.869 57.345 0.044 0.000 1.243 48 W CB 1.123 30.515 29.460 -0.114 0.000 1.345 48 W HN 0.337 nan 8.180 nan 0.000 0.441 49 V N 7.440 127.065 119.914 -0.481 0.000 2.656 49 V HA 0.516 4.636 4.120 0.000 0.000 0.307 49 V C -1.024 174.368 176.094 -1.171 0.000 1.051 49 V CA -1.019 60.917 62.300 -0.608 0.000 0.893 49 V CB 1.586 33.090 31.823 -0.531 0.000 0.999 49 V HN 0.426 nan 8.190 nan 0.000 0.426 50 L N 4.629 125.376 121.223 -0.795 0.000 2.346 50 L HA 0.964 5.304 4.340 0.000 0.000 0.276 50 L C -0.135 176.589 176.870 -0.244 0.000 1.006 50 L CA 0.487 54.921 54.840 -0.675 0.000 0.817 50 L CB 2.092 43.730 42.059 -0.702 0.000 1.272 50 L HN 0.873 nan 8.230 nan 0.000 0.421 51 S N 0.336 116.046 115.700 0.017 0.000 2.625 51 S HA 0.641 5.111 4.470 0.000 0.000 0.271 51 S C -0.594 174.173 174.600 0.280 0.000 1.161 51 S CA -0.443 57.865 58.200 0.180 0.000 0.820 51 S CB 0.951 64.305 63.200 0.257 0.000 1.137 51 S HN 0.855 nan 8.310 nan 0.000 0.470 52 T N -0.813 113.884 114.554 0.238 0.000 2.900 52 T HA 0.513 4.863 4.350 0.000 0.000 0.307 52 T C 1.590 176.316 174.700 0.043 0.000 1.065 52 T CA -0.214 61.943 62.100 0.094 0.000 1.105 52 T CB 0.449 69.317 68.868 0.001 0.000 0.979 52 T HN 1.125 nan 8.240 nan 0.000 0.544 53 A N 2.144 124.942 122.820 -0.036 0.000 1.948 53 A HA 0.046 4.366 4.320 0.000 0.000 0.220 53 A C 2.657 180.210 177.584 -0.050 0.000 1.177 53 A CA 1.976 53.992 52.037 -0.036 0.000 0.636 53 A CB -1.518 17.442 19.000 -0.066 0.000 0.815 53 A HN 1.266 nan 8.150 nan 0.000 0.449 54 A N -0.378 122.411 122.820 -0.052 0.000 1.940 54 A HA -0.185 4.135 4.320 0.000 0.000 0.219 54 A C 1.682 179.243 177.584 -0.038 0.000 1.176 54 A CA 1.810 53.818 52.037 -0.047 0.000 0.631 54 A CB -0.428 18.547 19.000 -0.043 0.000 0.814 54 A HN 0.479 nan 8.150 nan 0.000 0.446 55 D N -1.123 119.270 120.400 -0.013 0.000 2.349 55 D HA 0.008 4.648 4.640 0.000 0.000 0.215 55 D C 1.674 177.952 176.300 -0.038 0.000 1.016 55 D CA 0.348 54.346 54.000 -0.003 0.000 0.870 55 D CB -0.068 40.758 40.800 0.042 0.000 0.917 55 D HN 0.550 nan 8.370 nan 0.000 0.524 56 M N 0.745 120.286 119.600 -0.099 0.000 2.144 56 M HA -0.241 4.240 4.480 0.000 0.000 0.260 56 M C 2.138 178.216 176.300 -0.371 0.000 1.067 56 M CA 1.518 56.618 55.300 -0.334 0.000 1.095 56 M CB 0.035 32.359 32.600 -0.460 0.000 1.365 56 M HN -0.096 nan 8.290 nan 0.000 0.406 57 Q N -0.262 119.406 119.800 -0.220 0.000 2.084 57 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 57 Q C 1.832 177.758 176.000 -0.124 0.000 0.978 57 Q CA 1.998 57.698 55.803 -0.172 0.000 0.844 57 Q CB -0.512 28.156 28.738 -0.116 0.000 0.898 57 Q HN 0.647 nan 8.270 nan 0.000 0.426 58 G N 0.642 109.391 108.800 -0.084 0.000 2.418 58 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 58 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 58 G C 1.516 176.401 174.900 -0.025 0.000 1.158 58 G CA 0.981 46.054 45.100 -0.044 0.000 0.771 58 G HN 0.274 nan 8.290 nan 0.000 0.545 59 V N 0.624 120.530 119.914 -0.012 0.000 2.237 59 V HA -0.181 3.939 4.120 0.000 0.000 0.245 59 V C 3.066 179.189 176.094 0.048 0.000 1.046 59 V CA 1.651 63.986 62.300 0.058 0.000 1.007 59 V CB -0.573 31.362 31.823 0.187 0.000 0.638 59 V HN 0.241 nan 8.190 nan 0.000 0.445 60 V N -0.274 119.616 119.914 -0.040 0.000 2.392 60 V HA -0.303 3.817 4.120 0.000 0.000 0.249 60 V C 2.507 178.582 176.094 -0.031 0.000 1.059 60 V CA 2.642 64.916 62.300 -0.044 0.000 1.051 60 V CB -1.113 30.590 31.823 -0.200 0.000 0.658 60 V HN 0.612 nan 8.190 nan 0.000 0.455 61 T N -0.300 114.226 114.554 -0.046 0.000 2.668 61 T HA -0.159 4.191 4.350 0.000 0.000 0.262 61 T C 1.671 176.365 174.700 -0.010 0.000 1.045 61 T CA 1.692 63.771 62.100 -0.034 0.000 1.152 61 T CB -0.407 68.436 68.868 -0.040 0.000 0.864 61 T HN 0.487 nan 8.240 nan 0.000 0.419 62 D N 0.811 121.210 120.400 -0.002 0.000 2.149 62 D HA -0.042 4.599 4.640 0.000 0.000 0.198 62 D C 2.214 178.531 176.300 0.028 0.000 0.990 62 D CA 1.208 55.214 54.000 0.010 0.000 0.839 62 D CB -0.789 40.017 40.800 0.010 0.000 0.948 62 D HN 0.474 nan 8.370 nan 0.000 0.460 63 G N 1.376 110.203 108.800 0.045 0.000 2.414 63 G HA2 -0.251 3.710 3.960 0.000 0.000 0.215 63 G HA3 -0.251 3.710 3.960 0.000 0.000 0.215 63 G C 1.621 176.597 174.900 0.128 0.000 1.188 63 G CA 1.324 46.475 45.100 0.085 0.000 0.783 63 G HN 0.396 nan 8.290 nan 0.000 0.537 64 M N 0.317 119.955 119.600 0.064 0.000 2.358 64 M HA 0.337 4.817 4.480 0.000 0.000 0.264 64 M C 2.425 178.789 176.300 0.108 0.000 1.064 64 M CA 1.662 56.991 55.300 0.048 0.000 1.093 64 M CB -0.189 32.329 32.600 -0.136 0.000 1.401 64 M HN 0.124 nan 8.290 nan 0.000 0.440 65 A N 0.232 123.086 122.820 0.057 0.000 2.014 65 A HA -0.016 4.304 4.320 0.000 0.000 0.218 65 A C 2.310 179.912 177.584 0.031 0.000 1.163 65 A CA 1.687 53.744 52.037 0.033 0.000 0.652 65 A CB -0.701 18.306 19.000 0.012 0.000 0.808 65 A HN 0.569 nan 8.150 nan 0.000 0.449 66 S N -1.178 114.546 115.700 0.040 0.000 2.406 66 S HA 0.348 4.818 4.470 0.000 0.000 0.228 66 S C 1.142 175.686 174.600 -0.093 0.000 1.020 66 S CA 0.922 59.115 58.200 -0.012 0.000 0.965 66 S CB -0.434 62.762 63.200 -0.007 0.000 0.798 66 S HN 1.724 nan 8.310 nan 0.000 0.488 67 G N 0.345 109.049 108.800 -0.159 0.000 2.699 67 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 67 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 67 G C 0.095 174.388 174.900 -1.012 0.000 1.301 67 G CA -0.268 44.542 45.100 -0.483 0.000 0.816 67 G HN 0.246 nan 8.290 nan 0.000 0.595 68 L N 0.626 121.189 121.223 -1.099 0.000 2.043 68 L HA -0.049 4.291 4.340 0.000 0.000 0.212 68 L C 2.846 179.497 176.870 -0.365 0.000 1.075 68 L CA 3.175 57.542 54.840 -0.788 0.000 0.752 68 L CB -0.430 41.441 42.059 -0.313 0.000 0.891 68 L HN 0.827 nan 8.230 nan 0.000 0.432 69 D N -0.993 119.252 120.400 -0.258 0.000 2.311 69 D HA -0.247 4.394 4.640 0.000 0.000 0.212 69 D C 1.040 177.268 176.300 -0.120 0.000 0.972 69 D CA 1.120 55.037 54.000 -0.138 0.000 0.887 69 D CB -0.191 40.547 40.800 -0.103 0.000 0.915 69 D HN 0.438 nan 8.370 nan 0.000 0.497 70 K N 0.331 120.626 120.400 -0.176 0.000 2.646 70 K HA 0.058 4.378 4.320 0.000 0.000 0.206 70 K C -0.584 175.964 176.600 -0.086 0.000 1.069 70 K CA -0.346 55.878 56.287 -0.105 0.000 1.067 70 K CB 0.850 33.296 32.500 -0.090 0.000 0.807 70 K HN -0.185 nan 8.250 nan 0.000 0.482 71 D N 0.595 120.937 120.400 -0.097 0.000 2.882 71 D HA -0.227 4.414 4.640 0.000 0.000 0.229 71 D C -0.791 175.581 176.300 0.120 0.000 1.167 71 D CA 1.065 55.086 54.000 0.034 0.000 0.759 71 D CB -1.415 39.452 40.800 0.112 0.000 1.088 71 D HN 0.401 nan 8.370 nan 0.000 0.425 72 Y N -2.453 117.847 120.300 -0.001 0.000 3.108 72 Y HA -0.254 4.296 4.550 0.001 0.000 0.208 72 Y C 0.555 176.448 175.900 -0.011 0.000 1.245 72 Y CA 0.532 58.615 58.100 -0.028 0.000 1.171 72 Y CB -1.491 36.934 38.460 -0.057 0.000 1.331 72 Y HN 0.362 nan 8.280 nan 0.000 0.534 73 L N 0.413 121.673 121.223 0.063 0.000 2.436 73 L HA 0.360 4.700 4.340 0.000 0.000 0.268 73 L C 0.038 176.896 176.870 -0.019 0.000 0.974 73 L CA -1.243 53.601 54.840 0.006 0.000 0.826 73 L CB 1.939 43.934 42.059 -0.106 0.000 1.291 73 L HN 0.125 nan 8.230 nan 0.000 0.406 74 K N 6.295 126.690 120.400 -0.009 0.000 2.419 74 K HA 0.163 4.484 4.320 0.000 0.000 0.282 74 K C -2.189 174.397 176.600 -0.023 0.000 1.056 74 K CA -0.854 55.428 56.287 -0.009 0.000 1.035 74 K CB 0.564 33.065 32.500 0.002 0.000 0.921 74 K HN 0.158 nan 8.250 nan 0.000 0.472 75 P HA -0.071 nan 4.420 nan 0.000 0.268 75 P C -0.876 176.426 177.300 0.004 0.000 1.204 75 P CA 0.392 63.487 63.100 -0.007 0.000 0.768 75 P CB 0.517 32.217 31.700 -0.000 0.000 0.842 76 D N -0.725 119.684 120.400 0.016 0.000 2.800 76 D HA -0.147 4.494 4.640 0.000 0.000 0.232 76 D C -0.106 176.207 176.300 0.021 0.000 1.137 76 D CA 1.114 55.130 54.000 0.027 0.000 0.718 76 D CB -0.725 40.090 40.800 0.025 0.000 1.084 76 D HN 0.521 nan 8.370 nan 0.000 0.432 77 D N 0.165 120.572 120.400 0.012 0.000 2.383 77 D HA 0.101 4.741 4.640 0.000 0.000 0.252 77 D C 1.294 177.611 176.300 0.028 0.000 1.166 77 D CA 0.267 54.276 54.000 0.015 0.000 0.879 77 D CB 1.027 41.830 40.800 0.005 0.000 1.164 77 D HN 0.116 nan 8.370 nan 0.000 0.462 78 S N 3.749 119.467 115.700 0.030 0.000 2.489 78 S HA -0.042 4.428 4.470 0.000 0.000 0.228 78 S C 1.529 176.154 174.600 0.043 0.000 0.995 78 S CA 0.201 58.423 58.200 0.037 0.000 0.934 78 S CB 0.088 63.308 63.200 0.032 0.000 0.771 78 S HN 0.505 nan 8.310 nan 0.000 0.522 79 R N 0.880 121.407 120.500 0.045 0.000 2.240 79 R HA 0.213 4.553 4.340 0.000 0.000 0.203 79 R C -0.216 176.124 176.300 0.066 0.000 1.011 79 R CA 0.145 56.279 56.100 0.056 0.000 1.007 79 R CB -0.181 30.152 30.300 0.055 0.000 0.911 79 R HN 0.247 nan 8.270 nan 0.000 0.468 80 V N 2.340 122.287 119.914 0.055 0.000 2.415 80 V HA 0.015 4.135 4.120 0.000 0.000 0.267 80 V C 1.488 177.601 176.094 0.032 0.000 1.042 80 V CA 0.294 62.620 62.300 0.044 0.000 1.000 80 V CB 0.734 32.577 31.823 0.032 0.000 1.015 80 V HN 0.239 nan 8.190 nan 0.000 0.478 81 I N 3.702 124.257 120.570 -0.024 0.000 2.439 81 I HA 0.153 4.323 4.170 0.000 0.000 0.251 81 I C 1.077 177.126 176.117 -0.112 0.000 1.139 81 I CA 1.192 62.445 61.300 -0.079 0.000 1.438 81 I CB 0.073 37.973 38.000 -0.166 0.000 1.085 81 I HN 0.740 nan 8.210 nan 0.000 0.427 82 A N -0.122 122.644 122.820 -0.090 0.000 2.583 82 A HA 0.647 4.968 4.320 0.000 0.000 0.292 82 A C -1.327 176.348 177.584 0.151 0.000 1.045 82 A CA -0.533 51.496 52.037 -0.013 0.000 0.672 82 A CB 0.839 19.695 19.000 -0.240 0.000 1.283 82 A HN 0.473 nan 8.150 nan 0.000 0.419 83 H N -1.756 117.395 119.070 0.136 0.000 2.987 83 H HA 0.785 5.341 4.556 0.000 0.000 0.316 83 H C -0.253 175.190 175.328 0.191 0.000 1.380 83 H CA -0.160 56.004 56.048 0.194 0.000 1.160 83 H CB 0.779 30.593 29.762 0.087 0.000 1.865 83 H HN 1.177 nan 8.280 nan 0.000 0.521 84 T N -1.312 113.385 114.554 0.238 0.000 2.864 84 T HA 0.545 4.895 4.350 0.000 0.000 0.276 84 T C 0.041 174.909 174.700 0.279 0.000 1.006 84 T CA -1.120 61.056 62.100 0.126 0.000 0.970 84 T CB 1.318 70.278 68.868 0.153 0.000 1.420 84 T HN 0.637 nan 8.240 nan 0.000 0.601 85 K N -0.597 119.922 120.400 0.198 0.000 2.148 85 K HA 0.609 4.929 4.320 0.000 0.000 0.239 85 K C -0.850 175.892 176.600 0.236 0.000 1.018 85 K CA -0.859 55.557 56.287 0.216 0.000 0.923 85 K CB 0.739 33.322 32.500 0.138 0.000 1.117 85 K HN 0.397 nan 8.250 nan 0.000 0.477 86 L N 2.763 124.122 121.223 0.228 0.000 2.292 86 L HA 0.449 4.789 4.340 0.000 0.000 0.284 86 L C -0.656 176.340 176.870 0.209 0.000 1.065 86 L CA -0.044 54.955 54.840 0.264 0.000 0.806 86 L CB 0.614 42.847 42.059 0.290 0.000 1.175 86 L HN 0.503 nan 8.230 nan 0.000 0.431 87 I N 1.057 121.761 120.570 0.223 0.000 2.892 87 I HA 0.930 5.100 4.170 0.000 0.000 0.306 87 I C 0.076 176.263 176.117 0.116 0.000 1.078 87 I CA -0.748 60.648 61.300 0.160 0.000 1.032 87 I CB 2.008 40.112 38.000 0.173 0.000 1.229 87 I HN 0.610 nan 8.210 nan 0.000 0.435 88 G N 1.379 110.176 108.800 -0.006 0.000 2.705 88 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 88 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 88 G C -0.445 174.217 174.900 -0.397 0.000 1.315 88 G CA -0.511 44.460 45.100 -0.215 0.000 1.045 88 G HN 0.951 nan 8.290 nan 0.000 0.517 89 S N -1.365 113.894 115.700 -0.734 0.000 2.558 89 S HA 0.399 4.870 4.470 0.000 0.000 0.288 89 S C 1.471 175.991 174.600 -0.134 0.000 1.318 89 S CA 0.848 58.754 58.200 -0.490 0.000 1.056 89 S CB 0.786 63.792 63.200 -0.324 0.000 0.853 89 S HN 2.524 nan 8.310 nan 0.000 0.505 90 G N 2.154 110.948 108.800 -0.009 0.000 2.284 90 G HA2 -0.235 3.725 3.960 0.000 0.000 0.247 90 G HA3 -0.235 3.725 3.960 0.000 0.000 0.247 90 G C -0.116 174.801 174.900 0.027 0.000 1.012 90 G CA 0.297 45.405 45.100 0.013 0.000 0.618 90 G HN 0.847 nan 8.290 nan 0.000 0.521 91 E N 0.513 120.734 120.200 0.034 0.000 2.312 91 E HA 0.695 5.045 4.350 0.000 0.000 0.259 91 E C 0.039 176.683 176.600 0.074 0.000 1.122 91 E CA -0.326 56.102 56.400 0.046 0.000 0.922 91 E CB 0.825 30.551 29.700 0.044 0.000 1.109 91 E HN 0.433 nan 8.360 nan 0.000 0.442 92 K N 0.465 120.899 120.400 0.055 0.000 2.533 92 K HA 0.549 4.869 4.320 0.000 0.000 0.272 92 K C -1.483 175.136 176.600 0.032 0.000 0.985 92 K CA -0.863 55.451 56.287 0.044 0.000 0.876 92 K CB 2.064 34.574 32.500 0.016 0.000 1.452 92 K HN 0.355 nan 8.250 nan 0.000 0.439 93 D N -0.517 119.891 120.400 0.013 0.000 2.685 93 D HA 0.420 5.060 4.640 0.000 0.000 0.236 93 D C -1.697 174.571 176.300 -0.052 0.000 1.233 93 D CA -0.158 53.840 54.000 -0.003 0.000 0.760 93 D CB 2.181 43.002 40.800 0.035 0.000 1.410 93 D HN 0.424 nan 8.370 nan 0.000 0.439 94 S N -0.009 115.647 115.700 -0.073 0.000 2.595 94 S HA 0.809 5.279 4.470 0.000 0.000 0.281 94 S C -1.508 173.025 174.600 -0.113 0.000 1.117 94 S CA -0.739 57.385 58.200 -0.127 0.000 0.873 94 S CB 2.059 65.178 63.200 -0.134 0.000 1.108 94 S HN 0.438 nan 8.310 nan 0.000 0.477 95 V N 1.581 121.409 119.914 -0.144 0.000 2.888 95 V HA 0.784 4.905 4.120 0.000 0.000 0.309 95 V C -1.277 174.788 176.094 -0.049 0.000 1.114 95 V CA -0.059 62.199 62.300 -0.070 0.000 0.940 95 V CB 2.302 34.112 31.823 -0.022 0.000 1.021 95 V HN 0.945 nan 8.190 nan 0.000 0.426 96 T N 7.063 121.619 114.554 0.002 0.000 2.841 96 T HA 0.812 5.163 4.350 0.000 0.000 0.283 96 T C -1.033 173.731 174.700 0.105 0.000 1.000 96 T CA -0.148 61.924 62.100 -0.047 0.000 0.977 96 T CB 1.186 69.991 68.868 -0.105 0.000 0.979 96 T HN 0.774 nan 8.240 nan 0.000 0.446 97 F N -0.743 119.207 119.950 0.001 0.000 2.643 97 F HA 0.667 5.194 4.527 0.000 0.000 0.314 97 F C -0.843 174.979 175.800 0.036 0.000 1.096 97 F CA -1.465 56.552 58.000 0.028 0.000 0.953 97 F CB 0.876 39.910 39.000 0.057 0.000 1.345 97 F HN 0.233 nan 8.300 nan 0.000 0.468 98 D N 1.540 122.016 120.400 0.128 0.000 2.308 98 D HA 0.177 4.818 4.640 0.000 0.000 0.251 98 D C 1.128 177.483 176.300 0.090 0.000 1.127 98 D CA -0.082 53.943 54.000 0.042 0.000 0.876 98 D CB 2.503 43.336 40.800 0.055 0.000 1.176 98 D HN 0.489 nan 8.370 nan 0.000 0.446 99 V N 2.475 122.388 119.914 -0.002 0.000 2.867 99 V HA -0.215 3.905 4.120 0.000 0.000 0.260 99 V C 2.253 178.383 176.094 0.060 0.000 1.099 99 V CA 1.789 64.103 62.300 0.024 0.000 1.122 99 V CB -0.537 31.273 31.823 -0.021 0.000 0.708 99 V HN 0.577 nan 8.190 nan 0.000 0.490 100 S N -0.525 115.210 115.700 0.057 0.000 2.507 100 S HA -0.081 4.389 4.470 0.000 0.000 0.235 100 S C 1.689 176.334 174.600 0.075 0.000 0.988 100 S CA 0.470 58.704 58.200 0.057 0.000 0.944 100 S CB -0.226 63.002 63.200 0.046 0.000 0.762 100 S HN 0.506 nan 8.310 nan 0.000 0.526 101 K N 0.933 121.393 120.400 0.101 0.000 2.418 101 K HA 0.309 4.629 4.320 0.000 0.000 0.195 101 K C 0.531 177.172 176.600 0.069 0.000 1.035 101 K CA 0.202 56.546 56.287 0.094 0.000 1.003 101 K CB -0.285 32.288 32.500 0.121 0.000 0.793 101 K HN 0.477 nan 8.250 nan 0.000 0.494 102 L N 1.188 122.445 121.223 0.055 0.000 2.332 102 L HA 0.400 4.740 4.340 0.000 0.000 0.269 102 L C -0.055 176.906 176.870 0.152 0.000 1.016 102 L CA -1.036 53.821 54.840 0.029 0.000 0.809 102 L CB 1.373 43.338 42.059 -0.157 0.000 1.280 102 L HN -0.079 nan 8.230 nan 0.000 0.447 103 K N -0.364 120.217 120.400 0.302 0.000 2.469 103 K HA 0.464 4.784 4.320 0.000 0.000 0.254 103 K C -1.119 175.600 176.600 0.200 0.000 0.939 103 K CA -0.881 55.525 56.287 0.199 0.000 0.812 103 K CB 2.423 35.010 32.500 0.146 0.000 1.301 103 K HN 0.428 nan 8.250 nan 0.000 0.433 104 E N 0.334 120.605 120.200 0.118 0.000 2.384 104 E HA 0.152 4.503 4.350 0.000 0.000 0.266 104 E C 0.471 177.104 176.600 0.054 0.000 1.012 104 E CA 1.471 57.922 56.400 0.085 0.000 0.901 104 E CB 0.540 30.274 29.700 0.057 0.000 0.967 104 E HN 0.895 nan 8.360 nan 0.000 0.435 105 G N 3.846 112.666 108.800 0.034 0.000 2.308 105 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 105 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 105 G C 0.323 175.198 174.900 -0.043 0.000 1.032 105 G CA 0.255 45.355 45.100 0.001 0.000 0.623 105 G HN 0.583 nan 8.290 nan 0.000 0.506 106 E N 0.705 120.860 120.200 -0.076 0.000 2.283 106 E HA 0.582 4.933 4.350 0.000 0.000 0.267 106 E C -0.145 176.205 176.600 -0.415 0.000 1.045 106 E CA -0.559 55.682 56.400 -0.264 0.000 0.884 106 E CB 0.685 30.165 29.700 -0.367 0.000 1.106 106 E HN 0.314 nan 8.360 nan 0.000 0.408 107 Q N 2.730 122.241 119.800 -0.482 0.000 2.322 107 Q HA 0.263 4.603 4.340 0.000 0.000 0.265 107 Q C -1.744 173.971 176.000 -0.474 0.000 0.985 107 Q CA -0.594 55.002 55.803 -0.344 0.000 0.849 107 Q CB 0.812 29.454 28.738 -0.160 0.000 1.274 107 Q HN 0.487 nan 8.270 nan 0.000 0.449 108 Y N 1.670 121.988 120.300 0.029 0.000 2.587 108 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 108 Y C 0.058 175.984 175.900 0.044 0.000 1.065 108 Y CA -1.020 57.100 58.100 0.034 0.000 1.126 108 Y CB 1.731 40.210 38.460 0.032 0.000 1.279 108 Y HN 0.456 nan 8.280 nan 0.000 0.489 109 M N 2.498 122.236 119.600 0.229 0.000 2.518 109 M HA 0.405 4.885 4.480 0.000 0.000 0.300 109 M C -1.295 175.085 176.300 0.133 0.000 1.175 109 M CA -0.902 54.495 55.300 0.162 0.000 0.890 109 M CB 1.937 34.656 32.600 0.198 0.000 1.710 109 M HN 0.650 nan 8.290 nan 0.000 0.453 110 F N 1.388 121.274 119.950 -0.106 0.000 2.508 110 F HA 0.964 5.491 4.527 0.000 0.000 0.325 110 F C -1.117 174.547 175.800 -0.227 0.000 1.090 110 F CA -1.130 56.487 58.000 -0.639 0.000 0.945 110 F CB 1.177 39.646 39.000 -0.884 0.000 1.156 110 F HN 0.511 nan 8.300 nan 0.000 0.463 111 F N 0.399 120.355 119.950 0.011 0.000 2.773 111 F HA 0.569 5.097 4.527 0.000 0.000 0.314 111 F C -1.570 174.404 175.800 0.290 0.000 1.160 111 F CA -1.932 56.192 58.000 0.207 0.000 0.920 111 F CB 0.456 39.478 39.000 0.038 0.000 1.323 111 F HN 0.835 nan 8.300 nan 0.000 0.457 112 C N 1.593 121.204 119.300 0.518 0.000 2.319 112 C HA 0.643 5.104 4.460 0.000 0.000 0.335 112 C C 1.330 176.577 174.990 0.429 0.000 1.274 112 C CA 0.598 59.886 59.018 0.449 0.000 1.806 112 C CB 0.463 28.424 27.740 0.370 0.000 2.329 112 C HN 1.038 nan 8.230 nan 0.000 0.524 113 T N 2.111 116.884 114.554 0.365 0.000 3.122 113 T HA 0.181 4.531 4.350 0.000 0.000 0.250 113 T C 0.119 174.845 174.700 0.042 0.000 1.067 113 T CA -0.207 62.040 62.100 0.244 0.000 0.966 113 T CB -0.382 68.637 68.868 0.252 0.000 1.002 113 T HN 0.615 nan 8.240 nan 0.000 0.542 114 F N 3.560 123.431 119.950 -0.132 0.000 2.504 114 F HA 0.388 4.915 4.527 -0.000 0.000 0.369 114 F C -2.379 173.082 175.800 -0.565 0.000 1.082 114 F CA -2.738 54.916 58.000 -0.576 0.000 1.216 114 F CB 0.396 39.051 39.000 -0.574 0.000 1.108 114 F HN -0.064 nan 8.300 nan 0.000 0.554 115 P HA -0.030 nan 4.420 nan 0.000 0.252 115 P C 0.541 177.825 177.300 -0.027 0.000 1.126 115 P CA 2.238 65.074 63.100 -0.440 0.000 0.777 115 P CB -0.189 31.152 31.700 -0.598 0.000 0.711 116 G N 2.609 111.434 108.800 0.042 0.000 2.253 116 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 116 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 116 G C 1.175 176.196 174.900 0.203 0.000 0.998 116 G CA 0.316 45.493 45.100 0.128 0.000 0.621 116 G HN 0.645 nan 8.290 nan 0.000 0.524 117 H N 1.174 120.291 119.070 0.079 0.000 2.421 117 H HA -0.065 4.492 4.556 0.000 0.000 0.298 117 H C 2.841 178.167 175.328 -0.004 0.000 1.087 117 H CA 1.468 57.550 56.048 0.057 0.000 1.330 117 H CB 0.042 29.892 29.762 0.148 0.000 1.388 117 H HN 0.665 nan 8.280 nan 0.000 0.526 118 S N 0.584 116.360 115.700 0.128 0.000 2.595 118 S HA 0.046 4.516 4.470 0.000 0.000 0.235 118 S C 2.035 176.625 174.600 -0.017 0.000 0.974 118 S CA 0.402 58.637 58.200 0.058 0.000 0.942 118 S CB 0.009 63.223 63.200 0.023 0.000 0.766 118 S HN 0.414 nan 8.310 nan 0.000 0.536 119 A N 1.412 124.218 122.820 -0.022 0.000 1.930 119 A HA 0.372 4.692 4.320 0.000 0.000 0.215 119 A C 2.085 179.634 177.584 -0.058 0.000 1.176 119 A CA 0.753 52.765 52.037 -0.042 0.000 0.632 119 A CB -0.287 18.695 19.000 -0.031 0.000 0.819 119 A HN 0.550 nan 8.150 nan 0.000 0.445 120 L N -1.971 119.203 121.223 -0.082 0.000 2.526 120 L HA 0.275 4.615 4.340 0.000 0.000 0.210 120 L C 1.456 178.241 176.870 -0.141 0.000 1.048 120 L CA 0.500 55.277 54.840 -0.105 0.000 0.852 120 L CB -0.029 41.954 42.059 -0.126 0.000 1.128 120 L HN 0.250 nan 8.230 nan 0.000 0.482 121 A N 2.359 125.045 122.820 -0.223 0.000 2.990 121 A HA 0.365 4.685 4.320 0.000 0.000 0.282 121 A C -0.043 177.491 177.584 -0.082 0.000 1.688 121 A CA 0.023 51.794 52.037 -0.444 0.000 1.391 121 A CB -0.888 17.626 19.000 -0.809 0.000 1.112 121 A HN 0.407 nan 8.150 nan 0.000 0.588 122 K N 0.100 120.531 120.400 0.052 0.000 2.578 122 K HA 0.821 5.141 4.320 0.000 0.000 0.287 122 K C -0.268 176.083 176.600 -0.416 0.000 1.010 122 K CA -0.529 55.754 56.287 -0.008 0.000 0.889 122 K CB 1.253 33.747 32.500 -0.010 0.000 1.514 122 K HN 0.736 nan 8.250 nan 0.000 0.424 123 G N 0.063 108.305 108.800 -0.930 0.000 2.550 123 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 123 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 123 G C -1.498 173.037 174.900 -0.608 0.000 1.402 123 G CA -0.762 43.722 45.100 -1.027 0.000 0.784 123 G HN 0.634 nan 8.290 nan 0.000 0.482 124 T N -0.538 113.915 114.554 -0.169 0.000 2.929 124 T HA 0.717 5.067 4.350 0.000 0.000 0.284 124 T C -0.392 174.460 174.700 0.254 0.000 1.014 124 T CA -0.545 61.583 62.100 0.046 0.000 1.051 124 T CB 1.933 70.832 68.868 0.052 0.000 1.028 124 T HN 0.879 nan 8.240 nan 0.000 0.485 125 L N 1.686 123.067 121.223 0.263 0.000 2.470 125 L HA 0.676 5.016 4.340 0.000 0.000 0.268 125 L C -1.139 175.878 176.870 0.245 0.000 0.964 125 L CA -0.364 54.639 54.840 0.272 0.000 0.839 125 L CB 1.995 44.238 42.059 0.307 0.000 1.276 125 L HN 0.899 nan 8.230 nan 0.000 0.403 126 T N 2.899 117.546 114.554 0.155 0.000 2.900 126 T HA 0.460 4.810 4.350 0.000 0.000 0.295 126 T C -0.907 173.843 174.700 0.084 0.000 1.044 126 T CA -0.594 61.599 62.100 0.155 0.000 0.995 126 T CB 2.010 70.937 68.868 0.098 0.000 1.072 126 T HN 0.452 nan 8.240 nan 0.000 0.473 127 L N 2.906 124.199 121.223 0.115 0.000 2.282 127 L HA 0.468 4.808 4.340 0.000 0.000 0.287 127 L C -0.029 176.868 176.870 0.045 0.000 1.075 127 L CA 0.056 54.928 54.840 0.055 0.000 0.839 127 L CB -0.715 41.397 42.059 0.088 0.000 1.219 127 L HN 0.558 nan 8.230 nan 0.000 0.434 128 K N 0.000 120.413 120.400 0.021 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.513 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543