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 1aif_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPAF MAASPGEKVT ITcSVSSSIS SSNLHWYQQK SETSPKPWIY DATA SEQUENCE GTSNLASGVP VRFSGSGSGT SYSLTISSME AEDAATYYcQ QWNSYPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 I N 1.526 122.084 120.570 -0.018 0.000 2.436 2 I HA 0.368 4.558 4.170 0.033 0.000 0.289 2 I C -0.579 175.518 176.117 -0.034 0.000 1.010 2 I CA -0.784 60.501 61.300 -0.025 0.000 1.098 2 I CB 1.743 39.725 38.000 -0.031 0.000 1.266 2 I HN -0.018 nan 8.210 nan 0.000 0.434 3 Q N 6.199 125.981 119.800 -0.030 0.000 2.331 3 Q HA 0.689 5.048 4.340 0.033 0.000 0.267 3 Q C -1.345 174.631 176.000 -0.040 0.000 1.006 3 Q CA -0.450 55.335 55.803 -0.029 0.000 0.818 3 Q CB 2.586 31.315 28.738 -0.014 0.000 1.276 3 Q HN 0.476 nan 8.270 nan 0.000 0.450 4 L N 1.861 123.051 121.223 -0.054 0.000 2.325 4 L HA 0.766 5.126 4.340 0.033 0.000 0.278 4 L C -0.127 176.725 176.870 -0.030 0.000 1.023 4 L CA -0.223 54.578 54.840 -0.066 0.000 0.811 4 L CB 2.029 44.008 42.059 -0.133 0.000 1.249 4 L HN 0.775 nan 8.230 nan 0.000 0.431 5 T N -0.690 113.855 114.554 -0.016 0.000 2.900 5 T HA 0.620 4.990 4.350 0.033 0.000 0.295 5 T C -0.697 174.010 174.700 0.011 0.000 1.044 5 T CA -0.980 61.119 62.100 -0.001 0.000 0.995 5 T CB 1.509 70.378 68.868 0.002 0.000 1.072 5 T HN 0.479 nan 8.240 nan 0.000 0.473 6 Q N 1.666 121.473 119.800 0.011 0.000 2.325 6 Q HA 0.526 4.886 4.340 0.033 0.000 0.262 6 Q C -0.705 175.306 176.000 0.018 0.000 0.968 6 Q CA -0.760 55.066 55.803 0.037 0.000 0.877 6 Q CB 1.721 30.493 28.738 0.057 0.000 1.253 6 Q HN 0.791 nan 8.270 nan 0.000 0.448 7 S N 4.662 120.389 115.700 0.045 0.000 2.410 7 S HA 0.531 5.020 4.470 0.033 0.000 0.304 7 S C -2.301 172.321 174.600 0.037 0.000 1.095 7 S CA -1.105 57.112 58.200 0.029 0.000 1.089 7 S CB 0.586 63.809 63.200 0.039 0.000 0.968 7 S HN 0.447 nan 8.310 nan 0.000 0.480 8 P HA 0.619 nan 4.420 nan 0.000 0.321 8 P C 0.383 177.622 177.300 -0.103 0.000 1.259 8 P CA -0.792 62.291 63.100 -0.029 0.000 0.864 8 P CB 1.288 32.988 31.700 -0.001 0.000 1.355 9 A N -0.826 121.863 122.820 -0.219 0.000 1.855 9 A HA 0.234 4.573 4.320 0.033 0.000 0.213 9 A C 0.370 177.578 177.584 -0.625 0.000 1.195 9 A CA 1.321 53.022 52.037 -0.560 0.000 0.610 9 A CB -1.026 17.428 19.000 -0.911 0.000 0.837 9 A HN 0.475 nan 8.150 nan 0.000 0.444 10 F N -1.629 118.328 119.950 0.011 0.000 2.551 10 F HA 0.733 5.271 4.527 0.018 0.000 0.316 10 F C 0.056 175.868 175.800 0.021 0.000 1.089 10 F CA -0.963 57.046 58.000 0.014 0.000 0.915 10 F CB 1.444 40.446 39.000 0.003 0.000 1.186 10 F HN -0.035 nan 8.300 nan 0.000 0.456 11 M N 1.595 121.323 119.600 0.213 0.000 2.788 11 M HA 0.853 5.353 4.480 0.033 0.000 0.291 11 M C -1.229 175.144 176.300 0.122 0.000 1.213 11 M CA -0.948 54.430 55.300 0.130 0.000 0.768 11 M CB 2.408 35.060 32.600 0.086 0.000 1.766 11 M HN 0.754 nan 8.290 nan 0.000 0.460 12 A N 0.876 123.749 122.820 0.089 0.000 2.456 12 A HA 0.789 5.129 4.320 0.033 0.000 0.288 12 A C -1.492 176.131 177.584 0.065 0.000 1.042 12 A CA -0.485 51.606 52.037 0.089 0.000 0.738 12 A CB 0.990 20.044 19.000 0.090 0.000 1.266 12 A HN 0.843 nan 8.150 nan 0.000 0.407 13 A N 1.959 124.814 122.820 0.059 0.000 2.343 13 A HA 0.793 5.132 4.320 0.033 0.000 0.308 13 A C 0.269 177.868 177.584 0.025 0.000 1.092 13 A CA 0.015 52.070 52.037 0.030 0.000 0.751 13 A CB 0.865 19.871 19.000 0.011 0.000 1.203 13 A HN 1.884 nan 8.150 nan 0.000 0.452 14 S N 2.535 118.243 115.700 0.013 0.000 2.580 14 S HA 0.500 4.990 4.470 0.033 0.000 0.274 14 S C -2.726 171.867 174.600 -0.012 0.000 1.329 14 S CA -1.119 57.082 58.200 0.003 0.000 1.036 14 S CB 0.337 63.537 63.200 0.001 0.000 0.919 14 S HN 0.442 nan 8.310 nan 0.000 0.515 15 P HA 0.296 nan 4.420 nan 0.000 0.267 15 P C 0.966 178.250 177.300 -0.027 0.000 1.209 15 P CA 1.064 64.149 63.100 -0.024 0.000 0.763 15 P CB 0.381 32.065 31.700 -0.027 0.000 0.816 16 G N 1.652 110.432 108.800 -0.034 0.000 2.184 16 G HA2 -0.191 3.788 3.960 0.033 0.000 0.206 16 G HA3 -0.191 3.788 3.960 0.033 0.000 0.206 16 G C 0.229 175.103 174.900 -0.042 0.000 0.995 16 G CA -0.298 44.779 45.100 -0.037 0.000 0.651 16 G HN 0.547 nan 8.290 nan 0.000 0.511 17 E N 0.173 120.347 120.200 -0.044 0.000 2.602 17 E HA 0.610 4.980 4.350 0.033 0.000 0.255 17 E C 0.057 176.616 176.600 -0.068 0.000 1.268 17 E CA -0.709 55.663 56.400 -0.045 0.000 1.007 17 E CB 0.537 30.217 29.700 -0.033 0.000 1.208 17 E HN 0.164 nan 8.360 nan 0.000 0.584 18 K N 1.515 121.874 120.400 -0.067 0.000 2.507 18 K HA 0.304 4.643 4.320 0.033 0.000 0.253 18 K C -1.647 174.899 176.600 -0.090 0.000 0.969 18 K CA -0.561 55.672 56.287 -0.089 0.000 0.908 18 K CB 1.227 33.682 32.500 -0.075 0.000 1.127 18 K HN 0.231 nan 8.250 nan 0.000 0.437 19 V N 2.691 122.531 119.914 -0.123 0.000 2.617 19 V HA 0.441 4.580 4.120 0.033 0.000 0.298 19 V C 0.005 176.018 176.094 -0.134 0.000 1.048 19 V CA -0.517 61.712 62.300 -0.118 0.000 0.964 19 V CB 1.598 33.340 31.823 -0.136 0.000 1.004 19 V HN 0.897 nan 8.190 nan 0.000 0.466 20 T N 4.711 119.205 114.554 -0.101 0.000 3.186 20 T HA 0.501 4.870 4.350 0.033 0.000 0.320 20 T C -0.904 173.760 174.700 -0.059 0.000 0.955 20 T CA -0.528 61.513 62.100 -0.098 0.000 1.030 20 T CB 0.361 69.188 68.868 -0.068 0.000 1.013 20 T HN 0.611 nan 8.240 nan 0.000 0.454 21 I N 3.146 123.667 120.570 -0.081 0.000 2.336 21 I HA 0.665 4.854 4.170 0.033 0.000 0.292 21 I C 0.555 176.743 176.117 0.117 0.000 0.991 21 I CA -0.794 60.514 61.300 0.014 0.000 1.227 21 I CB 1.469 39.478 38.000 0.015 0.000 1.366 21 I HN 0.624 nan 8.210 nan 0.000 0.466 22 T N 2.627 117.283 114.554 0.169 0.000 2.881 22 T HA 0.576 4.946 4.350 0.033 0.000 0.278 22 T C -0.275 174.621 174.700 0.328 0.000 0.982 22 T CA -0.689 61.553 62.100 0.236 0.000 0.989 22 T CB 1.838 70.787 68.868 0.134 0.000 1.058 22 T HN 0.887 nan 8.240 nan 0.000 0.529 23 c N 1.437 120.228 118.600 0.318 0.000 3.082 23 c HA 0.837 5.426 4.570 0.033 0.000 0.324 23 c C -1.418 172.774 174.090 0.170 0.000 1.210 23 c CA -0.149 56.279 56.329 0.164 0.000 1.366 23 c CB 0.794 43.270 42.510 -0.056 0.000 1.756 23 c HN 1.383 nan 8.230 nan 0.000 0.485 24 S N 3.505 119.252 115.700 0.078 0.000 2.592 24 S HA 0.634 5.123 4.470 0.033 0.000 0.275 24 S C -0.963 173.663 174.600 0.042 0.000 1.169 24 S CA -0.646 57.621 58.200 0.111 0.000 0.958 24 S CB 0.491 63.751 63.200 0.100 0.000 1.095 24 S HN 1.075 nan 8.310 nan 0.000 0.471 25 V N 2.533 122.482 119.914 0.058 0.000 3.264 25 V HA 0.401 4.541 4.120 0.033 0.000 0.304 25 V C 1.765 177.870 176.094 0.019 0.000 1.086 25 V CA 0.074 62.377 62.300 0.006 0.000 1.090 25 V CB 1.145 32.970 31.823 0.002 0.000 1.112 25 V HN 1.139 nan 8.190 nan 0.000 0.472 26 S N -0.534 115.167 115.700 0.002 0.000 2.456 26 S HA 0.107 4.596 4.470 0.033 0.000 0.224 26 S C 0.668 175.278 174.600 0.015 0.000 1.035 26 S CA 0.075 58.280 58.200 0.008 0.000 0.940 26 S CB 0.090 63.289 63.200 -0.001 0.000 0.799 26 S HN 0.633 nan 8.310 nan 0.000 0.508 27 S N 1.612 117.321 115.700 0.016 0.000 2.526 27 S HA 0.517 5.006 4.470 0.033 0.000 0.293 27 S C -0.605 174.017 174.600 0.036 0.000 1.092 27 S CA -0.768 57.446 58.200 0.022 0.000 0.980 27 S CB 1.839 65.049 63.200 0.016 0.000 1.048 27 S HN 0.307 nan 8.310 nan 0.000 0.483 28 S N 2.569 118.296 115.700 0.044 0.000 2.643 28 S HA 0.120 4.610 4.470 0.033 0.000 0.329 28 S C 0.576 175.217 174.600 0.069 0.000 1.193 28 S CA -0.289 57.950 58.200 0.065 0.000 1.293 28 S CB -1.367 61.865 63.200 0.053 0.000 1.205 28 S HN 0.589 nan 8.310 nan 0.000 0.550 29 I N 0.393 121.013 120.570 0.083 0.000 3.842 29 I HA 0.731 4.920 4.170 0.033 0.000 0.273 29 I C 0.330 176.520 176.117 0.122 0.000 1.348 29 I CA -0.942 60.400 61.300 0.069 0.000 0.948 29 I CB 0.732 38.741 38.000 0.016 0.000 1.534 29 I HN 0.380 nan 8.210 nan 0.000 0.656 30 S N -0.052 115.717 115.700 0.114 0.000 2.472 30 S HA 0.422 4.912 4.470 0.033 0.000 0.303 30 S C 0.653 175.383 174.600 0.217 0.000 1.099 30 S CA -0.226 58.066 58.200 0.154 0.000 1.077 30 S CB 1.325 64.588 63.200 0.105 0.000 1.031 30 S HN 0.709 nan 8.310 nan 0.000 0.487 31 S N 3.306 119.198 115.700 0.320 0.000 2.426 31 S HA -0.187 4.303 4.470 0.033 0.000 0.259 31 S C 1.444 176.217 174.600 0.288 0.000 1.096 31 S CA 2.305 60.774 58.200 0.448 0.000 1.219 31 S CB -0.970 62.370 63.200 0.235 0.000 1.124 31 S HN 0.898 nan 8.310 nan 0.000 0.436 32 S N 1.717 117.530 115.700 0.189 0.000 3.188 32 S HA 0.172 4.661 4.470 0.033 0.000 0.257 32 S C 0.371 175.067 174.600 0.159 0.000 1.163 32 S CA 0.094 58.392 58.200 0.164 0.000 1.259 32 S CB -0.545 62.729 63.200 0.123 0.000 0.995 32 S HN 0.452 nan 8.310 nan 0.000 0.474 33 N N 0.586 119.365 118.700 0.132 0.000 2.330 33 N HA 0.171 4.931 4.740 0.033 0.000 0.249 33 N C -1.345 174.131 175.510 -0.057 0.000 1.413 33 N CA -0.132 52.959 53.050 0.068 0.000 0.817 33 N CB 0.584 39.092 38.487 0.035 0.000 1.362 33 N HN 0.215 nan 8.380 nan 0.000 0.499 34 L N 2.137 123.362 121.223 0.002 0.000 2.324 34 L HA 0.466 4.825 4.340 0.033 0.000 0.274 34 L C -1.010 175.937 176.870 0.127 0.000 1.012 34 L CA -0.254 54.472 54.840 -0.190 0.000 0.859 34 L CB -0.006 41.732 42.059 -0.536 0.000 1.224 34 L HN 0.213 nan 8.230 nan 0.000 0.429 35 H N 3.250 122.272 119.070 -0.080 0.000 2.483 35 H HA 0.374 4.948 4.556 0.031 0.000 0.338 35 H C -1.215 174.010 175.328 -0.172 0.000 1.152 35 H CA -0.284 55.745 56.048 -0.031 0.000 1.264 35 H CB 0.973 30.781 29.762 0.077 0.000 1.510 35 H HN 0.524 nan 8.280 nan 0.000 0.530 36 W N 2.035 123.287 121.300 -0.081 0.000 2.538 36 W HA 0.352 5.028 4.660 0.027 0.000 0.322 36 W C -1.027 175.462 176.519 -0.051 0.000 1.028 36 W CA -0.493 56.866 57.345 0.024 0.000 1.228 36 W CB 0.995 30.548 29.460 0.154 0.000 1.356 36 W HN 0.442 nan 8.180 nan 0.000 0.452 37 Y N 1.895 122.566 120.300 0.618 0.000 2.420 37 Y HA 0.414 4.984 4.550 0.034 0.000 0.334 37 Y C 0.210 176.321 175.900 0.352 0.000 1.094 37 Y CA -1.041 57.346 58.100 0.479 0.000 1.126 37 Y CB 1.773 40.464 38.460 0.384 0.000 1.217 37 Y HN 0.222 nan 8.280 nan 0.000 0.462 38 Q N 2.786 122.728 119.800 0.237 0.000 2.330 38 Q HA 0.319 4.679 4.340 0.033 0.000 0.269 38 Q C -1.631 174.246 176.000 -0.205 0.000 1.022 38 Q CA -0.953 54.660 55.803 -0.316 0.000 0.796 38 Q CB 2.089 30.127 28.738 -1.167 0.000 1.271 38 Q HN 0.849 nan 8.270 nan 0.000 0.450 39 Q N 3.728 123.405 119.800 -0.204 0.000 2.325 39 Q HA 0.386 4.745 4.340 0.033 0.000 0.270 39 Q C -1.613 174.294 176.000 -0.155 0.000 1.020 39 Q CA -0.534 55.215 55.803 -0.090 0.000 0.785 39 Q CB 1.576 30.349 28.738 0.058 0.000 1.259 39 Q HN 0.364 nan 8.270 nan 0.000 0.452 40 K N 2.432 122.755 120.400 -0.127 0.000 2.263 40 K HA 0.252 4.592 4.320 0.033 0.000 0.272 40 K C -0.571 176.001 176.600 -0.046 0.000 1.033 40 K CA -0.376 55.849 56.287 -0.103 0.000 0.884 40 K CB 1.117 33.560 32.500 -0.095 0.000 1.107 40 K HN 0.921 nan 8.250 nan 0.000 0.460 41 S N 3.063 118.745 115.700 -0.030 0.000 2.930 41 S HA -0.201 4.288 4.470 0.033 0.000 0.351 41 S C 0.394 174.992 174.600 -0.004 0.000 1.210 41 S CA 0.763 58.960 58.200 -0.005 0.000 0.993 41 S CB 0.109 63.313 63.200 0.007 0.000 0.682 41 S HN 0.958 nan 8.310 nan 0.000 0.484 42 E N -0.372 119.830 120.200 0.002 0.000 4.028 42 E HA -0.195 4.175 4.350 0.033 0.000 0.343 42 E C 0.061 176.659 176.600 -0.003 0.000 0.700 42 E CA 1.383 57.783 56.400 0.000 0.000 1.288 42 E CB -1.844 27.856 29.700 -0.000 0.000 1.677 42 E HN 1.061 nan 8.360 nan 0.000 0.424 43 T N -2.087 112.464 114.554 -0.006 0.000 2.654 43 T HA 0.544 4.914 4.350 0.033 0.000 0.289 43 T C -0.254 174.440 174.700 -0.010 0.000 1.062 43 T CA -0.383 61.714 62.100 -0.005 0.000 1.041 43 T CB 1.604 70.472 68.868 0.001 0.000 1.417 43 T HN 0.138 nan 8.240 nan 0.000 0.510 44 S N 0.024 115.721 115.700 -0.005 0.000 2.608 44 S HA 0.647 5.136 4.470 0.033 0.000 0.291 44 S C -3.013 171.591 174.600 0.006 0.000 1.146 44 S CA -1.452 56.740 58.200 -0.013 0.000 1.043 44 S CB 0.303 63.497 63.200 -0.011 0.000 1.037 44 S HN 0.448 nan 8.310 nan 0.000 0.520 45 P HA 0.057 nan 4.420 nan 0.000 0.257 45 P C -0.920 176.468 177.300 0.148 0.000 1.162 45 P CA 0.455 63.577 63.100 0.037 0.000 0.762 45 P CB 0.146 31.782 31.700 -0.107 0.000 0.753 46 K N 5.839 126.381 120.400 0.238 0.000 2.347 46 K HA 0.321 4.661 4.320 0.033 0.000 0.262 46 K C -2.462 174.470 176.600 0.555 0.000 1.052 46 K CA -2.441 54.041 56.287 0.326 0.000 0.946 46 K CB 0.522 33.166 32.500 0.241 0.000 1.220 46 K HN 0.198 nan 8.250 nan 0.000 0.450 47 P HA -0.172 nan 4.420 nan 0.000 0.251 47 P C -0.427 177.141 177.300 0.446 0.000 1.154 47 P CA 0.498 63.899 63.100 0.501 0.000 0.805 47 P CB 0.180 32.089 31.700 0.348 0.000 0.759 48 W N 4.498 125.839 121.300 0.068 0.000 2.783 48 W HA 0.203 4.890 4.660 0.046 0.000 0.287 48 W C 0.312 176.835 176.519 0.007 0.000 1.085 48 W CA 0.240 57.601 57.345 0.026 0.000 1.646 48 W CB 0.367 29.864 29.460 0.063 0.000 1.135 48 W HN 0.100 nan 8.180 nan 0.000 0.548 49 I N 1.062 121.764 120.570 0.219 0.000 2.436 49 I HA 0.194 4.383 4.170 0.033 0.000 0.289 49 I C -1.092 175.078 176.117 0.089 0.000 1.010 49 I CA -1.134 60.219 61.300 0.088 0.000 1.098 49 I CB 1.620 39.704 38.000 0.140 0.000 1.266 49 I HN -0.110 nan 8.210 nan 0.000 0.434 50 Y N 3.926 124.137 120.300 -0.149 0.000 2.524 50 Y HA 0.929 5.498 4.550 0.031 0.000 0.344 50 Y C 0.479 176.311 175.900 -0.114 0.000 1.012 50 Y CA -0.764 57.135 58.100 -0.335 0.000 1.068 50 Y CB 1.044 39.200 38.460 -0.506 0.000 1.249 50 Y HN 0.842 nan 8.280 nan 0.000 0.468 51 G N 1.069 109.934 108.800 0.108 0.000 2.553 51 G HA2 -0.213 3.767 3.960 0.033 0.000 0.242 51 G HA3 -0.213 3.767 3.960 0.033 0.000 0.242 51 G C 0.214 175.225 174.900 0.186 0.000 1.277 51 G CA 0.078 45.256 45.100 0.130 0.000 0.910 51 G HN 1.039 nan 8.290 nan 0.000 0.576 52 T N 0.100 114.759 114.554 0.175 0.000 3.010 52 T HA 0.426 4.796 4.350 0.033 0.000 0.257 52 T C 1.784 176.594 174.700 0.182 0.000 1.020 52 T CA 1.465 63.731 62.100 0.277 0.000 0.938 52 T CB 0.073 69.145 68.868 0.340 0.000 1.049 52 T HN 1.653 nan 8.240 nan 0.000 0.522 53 S N -0.029 115.705 115.700 0.057 0.000 2.817 53 S HA 0.257 4.746 4.470 0.033 0.000 0.262 53 S C -0.021 174.503 174.600 -0.126 0.000 1.051 53 S CA -0.658 57.532 58.200 -0.017 0.000 1.185 53 S CB 0.106 63.297 63.200 -0.015 0.000 1.152 53 S HN 0.143 nan 8.310 nan 0.000 0.653 54 N N 2.010 120.569 118.700 -0.234 0.000 2.479 54 N HA 0.450 5.209 4.740 0.033 0.000 0.285 54 N C -0.895 174.278 175.510 -0.563 0.000 1.075 54 N CA -0.196 52.553 53.050 -0.501 0.000 0.967 54 N CB 1.370 39.331 38.487 -0.876 0.000 1.137 54 N HN 0.345 nan 8.380 nan 0.000 0.472 55 L N 1.429 122.354 121.223 -0.496 0.000 2.379 55 L HA 0.520 4.879 4.340 0.033 0.000 0.269 55 L C 0.783 177.425 176.870 -0.380 0.000 1.084 55 L CA -0.779 53.815 54.840 -0.410 0.000 0.802 55 L CB 1.172 43.032 42.059 -0.332 0.000 1.175 55 L HN 0.448 nan 8.230 nan 0.000 0.448 56 A N 1.181 123.877 122.820 -0.207 0.000 2.286 56 A HA 0.317 4.656 4.320 0.033 0.000 0.286 56 A C 0.318 177.847 177.584 -0.091 0.000 1.097 56 A CA -0.374 51.720 52.037 0.095 0.000 0.821 56 A CB 0.870 19.939 19.000 0.116 0.000 1.076 56 A HN 0.640 nan 8.150 nan 0.000 0.490 57 S N 0.081 115.781 115.700 0.000 0.000 3.448 57 S HA 0.294 4.784 4.470 0.033 0.000 0.408 57 S C 1.439 175.969 174.600 -0.117 0.000 1.128 57 S CA 1.619 59.791 58.200 -0.048 0.000 1.339 57 S CB -1.045 62.144 63.200 -0.019 0.000 0.915 57 S HN 2.386 nan 8.310 nan 0.000 0.546 58 G N 3.078 111.788 108.800 -0.150 0.000 2.307 58 G HA2 -0.241 3.739 3.960 0.033 0.000 0.210 58 G HA3 -0.241 3.739 3.960 0.033 0.000 0.210 58 G C 0.148 174.878 174.900 -0.283 0.000 1.005 58 G CA -0.260 44.743 45.100 -0.161 0.000 0.634 58 G HN 0.956 nan 8.290 nan 0.000 0.496 59 V N 4.953 124.545 119.914 -0.537 0.000 2.555 59 V HA 0.216 4.355 4.120 0.033 0.000 0.299 59 V C -0.896 174.980 176.094 -0.364 0.000 1.012 59 V CA -0.015 61.775 62.300 -0.851 0.000 1.180 59 V CB 0.384 31.465 31.823 -1.237 0.000 0.887 59 V HN 0.394 nan 8.190 nan 0.000 0.476 60 P HA -0.013 nan 4.420 nan 0.000 0.266 60 P C 0.686 178.064 177.300 0.130 0.000 1.193 60 P CA 0.119 63.273 63.100 0.090 0.000 0.770 60 P CB 0.564 32.431 31.700 0.279 0.000 0.836 61 V N 0.561 120.514 119.914 0.066 0.000 3.611 61 V HA -0.023 4.116 4.120 0.033 0.000 0.281 61 V C 1.782 177.910 176.094 0.058 0.000 1.247 61 V CA 0.702 63.028 62.300 0.043 0.000 1.198 61 V CB -1.703 30.119 31.823 -0.002 0.000 0.977 61 V HN 0.564 nan 8.190 nan 0.000 0.445 62 R N -1.388 119.169 120.500 0.096 0.000 2.317 62 R HA 0.289 4.648 4.340 0.033 0.000 0.208 62 R C 0.141 176.407 176.300 -0.056 0.000 0.914 62 R CA -0.221 55.874 56.100 -0.007 0.000 1.060 62 R CB -0.131 30.134 30.300 -0.059 0.000 1.015 62 R HN 0.430 nan 8.270 nan 0.000 0.498 63 F N 0.958 120.887 119.950 -0.036 0.000 2.379 63 F HA 0.394 4.939 4.527 0.030 0.000 0.332 63 F C 0.283 176.031 175.800 -0.086 0.000 1.096 63 F CA -0.167 57.806 58.000 -0.045 0.000 1.105 63 F CB 1.998 40.996 39.000 -0.003 0.000 1.189 63 F HN -0.126 nan 8.300 nan 0.000 0.515 64 S N 0.637 116.378 115.700 0.069 0.000 2.575 64 S HA 0.709 5.199 4.470 0.033 0.000 0.278 64 S C -0.432 174.136 174.600 -0.054 0.000 1.139 64 S CA -0.801 57.392 58.200 -0.012 0.000 0.954 64 S CB 1.727 64.903 63.200 -0.039 0.000 1.054 64 S HN 0.909 nan 8.310 nan 0.000 0.483 65 G N 1.304 110.077 108.800 -0.045 0.000 2.524 65 G HA2 0.770 4.749 3.960 0.033 0.000 0.310 65 G HA3 0.770 4.749 3.960 0.033 0.000 0.310 65 G C -0.929 173.990 174.900 0.032 0.000 1.279 65 G CA -0.663 44.419 45.100 -0.030 0.000 0.974 65 G HN 1.052 nan 8.290 nan 0.000 0.484 66 S N -0.447 115.302 115.700 0.082 0.000 2.586 66 S HA 0.900 5.389 4.470 0.033 0.000 0.277 66 S C -0.377 174.240 174.600 0.028 0.000 1.131 66 S CA 0.045 58.277 58.200 0.053 0.000 0.848 66 S CB 1.531 64.733 63.200 0.002 0.000 1.091 66 S HN 2.478 nan 8.310 nan 0.000 0.453 67 G N 0.149 108.898 108.800 -0.085 0.000 2.320 67 G HA2 0.659 4.638 3.960 0.033 0.000 0.297 67 G HA3 0.659 4.638 3.960 0.033 0.000 0.297 67 G C -1.019 173.637 174.900 -0.406 0.000 1.344 67 G CA 0.134 45.033 45.100 -0.335 0.000 0.851 67 G HN 2.341 nan 8.290 nan 0.000 0.567 68 S N -1.149 114.240 115.700 -0.519 0.000 2.581 68 S HA 0.810 5.300 4.470 0.033 0.000 0.306 68 S C 0.382 174.838 174.600 -0.239 0.000 1.080 68 S CA 0.729 58.756 58.200 -0.290 0.000 0.925 68 S CB 1.149 64.275 63.200 -0.123 0.000 1.128 68 S HN 3.061 nan 8.310 nan 0.000 0.451 69 G N 2.840 111.575 108.800 -0.108 0.000 2.846 69 G HA2 -0.098 3.881 3.960 0.033 0.000 0.225 69 G HA3 -0.098 3.881 3.960 0.033 0.000 0.225 69 G C 0.748 175.712 174.900 0.106 0.000 1.285 69 G CA 0.701 45.800 45.100 -0.001 0.000 1.055 69 G HN 2.123 nan 8.290 nan 0.000 0.579 70 T N -2.093 112.507 114.554 0.078 0.000 3.015 70 T HA 0.517 4.887 4.350 0.033 0.000 0.250 70 T C 1.028 175.851 174.700 0.206 0.000 1.057 70 T CA 1.518 63.716 62.100 0.163 0.000 1.066 70 T CB 0.392 69.314 68.868 0.090 0.000 0.959 70 T HN 0.940 nan 8.240 nan 0.000 0.488 71 S N 1.539 117.271 115.700 0.053 0.000 2.448 71 S HA 0.618 5.107 4.470 0.033 0.000 0.320 71 S C -1.586 172.976 174.600 -0.064 0.000 1.071 71 S CA -0.693 57.554 58.200 0.077 0.000 1.113 71 S CB 0.153 63.374 63.200 0.034 0.000 0.972 71 S HN 0.379 nan 8.310 nan 0.000 0.465 72 Y N 1.615 121.986 120.300 0.118 0.000 2.377 72 Y HA 0.600 5.170 4.550 0.033 0.000 0.339 72 Y C 0.782 176.862 175.900 0.300 0.000 1.011 72 Y CA -0.844 57.376 58.100 0.201 0.000 1.093 72 Y CB 1.558 40.156 38.460 0.230 0.000 1.201 72 Y HN 0.611 nan 8.280 nan 0.000 0.455 73 S N 3.148 119.070 115.700 0.370 0.000 2.745 73 S HA 0.867 5.357 4.470 0.033 0.000 0.306 73 S C -1.532 173.108 174.600 0.066 0.000 1.137 73 S CA -0.859 57.500 58.200 0.264 0.000 0.900 73 S CB 1.969 65.227 63.200 0.097 0.000 1.176 73 S HN 0.741 nan 8.310 nan 0.000 0.520 74 L N 0.513 121.616 121.223 -0.201 0.000 2.431 74 L HA 0.767 5.126 4.340 0.033 0.000 0.266 74 L C -1.555 175.150 176.870 -0.275 0.000 0.978 74 L CA -0.116 54.446 54.840 -0.464 0.000 0.822 74 L CB 2.217 43.664 42.059 -1.020 0.000 1.310 74 L HN 0.959 nan 8.230 nan 0.000 0.409 75 T N 5.092 119.523 114.554 -0.205 0.000 2.916 75 T HA 0.550 4.919 4.350 0.033 0.000 0.298 75 T C -0.672 173.902 174.700 -0.210 0.000 1.031 75 T CA -0.307 61.687 62.100 -0.178 0.000 0.993 75 T CB 1.698 70.494 68.868 -0.120 0.000 1.045 75 T HN 0.367 nan 8.240 nan 0.000 0.454 76 I N 2.395 122.791 120.570 -0.291 0.000 2.330 76 I HA 0.249 4.438 4.170 0.033 0.000 0.289 76 I C 1.376 177.318 176.117 -0.292 0.000 1.001 76 I CA -0.434 60.594 61.300 -0.453 0.000 1.193 76 I CB 1.707 39.370 38.000 -0.562 0.000 1.345 76 I HN 0.644 nan 8.210 nan 0.000 0.461 77 S N 3.744 119.297 115.700 -0.246 0.000 2.482 77 S HA -0.147 4.342 4.470 0.033 0.000 0.226 77 S C 0.753 175.268 174.600 -0.142 0.000 1.048 77 S CA 1.499 59.606 58.200 -0.153 0.000 1.158 77 S CB -0.081 63.049 63.200 -0.116 0.000 1.130 77 S HN 0.778 nan 8.310 nan 0.000 0.413 78 S N 1.725 117.340 115.700 -0.141 0.000 2.528 78 S HA 0.525 5.014 4.470 0.033 0.000 0.303 78 S C -0.356 174.169 174.600 -0.125 0.000 1.123 78 S CA -0.583 57.553 58.200 -0.106 0.000 1.138 78 S CB 0.687 63.844 63.200 -0.070 0.000 0.984 78 S HN 0.423 nan 8.310 nan 0.000 0.474 79 M N 3.538 123.062 119.600 -0.126 0.000 2.240 79 M HA 0.053 4.553 4.480 0.033 0.000 0.346 79 M C -0.180 176.082 176.300 -0.063 0.000 1.236 79 M CA 1.484 56.716 55.300 -0.112 0.000 0.986 79 M CB 0.167 32.721 32.600 -0.076 0.000 1.786 79 M HN 0.555 nan 8.290 nan 0.000 0.457 80 E N 3.128 123.307 120.200 -0.036 0.000 2.431 80 E HA 0.511 4.880 4.350 0.033 0.000 0.268 80 E C -0.120 176.494 176.600 0.024 0.000 0.953 80 E CA -0.027 56.373 56.400 -0.001 0.000 0.810 80 E CB 1.475 31.185 29.700 0.017 0.000 1.369 80 E HN 0.738 nan 8.360 nan 0.000 0.440 81 A N 0.628 123.462 122.820 0.023 0.000 2.206 81 A HA -0.099 4.241 4.320 0.033 0.000 0.211 81 A C 1.042 178.651 177.584 0.041 0.000 1.158 81 A CA 0.883 52.932 52.037 0.020 0.000 0.761 81 A CB -0.203 18.796 19.000 -0.002 0.000 0.801 81 A HN 0.422 nan 8.150 nan 0.000 0.473 82 E N -0.368 119.879 120.200 0.078 0.000 2.499 82 E HA 0.054 4.424 4.350 0.033 0.000 0.199 82 E C -0.730 175.963 176.600 0.156 0.000 1.016 82 E CA -0.013 56.446 56.400 0.097 0.000 0.933 82 E CB -0.118 29.649 29.700 0.111 0.000 1.050 82 E HN 0.384 nan 8.360 nan 0.000 0.462 83 D N 1.239 121.746 120.400 0.178 0.000 2.369 83 D HA 0.131 4.791 4.640 0.033 0.000 0.211 83 D C 1.157 177.595 176.300 0.230 0.000 1.077 83 D CA 0.286 54.465 54.000 0.298 0.000 0.842 83 D CB 0.488 41.448 40.800 0.267 0.000 0.947 83 D HN 0.277 nan 8.370 nan 0.000 0.509 84 A N 0.643 123.527 122.820 0.107 0.000 2.208 84 A HA 0.281 4.621 4.320 0.033 0.000 0.202 84 A C 1.265 178.851 177.584 0.004 0.000 1.327 84 A CA 0.446 52.523 52.037 0.067 0.000 0.930 84 A CB -0.681 18.333 19.000 0.024 0.000 0.757 84 A HN 0.206 nan 8.150 nan 0.000 0.507 85 A N -0.828 121.931 122.820 -0.102 0.000 2.336 85 A HA 0.606 4.945 4.320 0.033 0.000 0.278 85 A C 0.528 177.918 177.584 -0.323 0.000 1.371 85 A CA 0.067 51.908 52.037 -0.325 0.000 0.842 85 A CB 0.050 18.658 19.000 -0.653 0.000 1.363 85 A HN 0.261 nan 8.150 nan 0.000 0.517 86 T N 0.145 114.448 114.554 -0.418 0.000 2.786 86 T HA 0.559 4.928 4.350 0.033 0.000 0.283 86 T C -1.467 172.952 174.700 -0.468 0.000 0.992 86 T CA 0.231 62.151 62.100 -0.300 0.000 0.954 86 T CB 0.106 68.854 68.868 -0.200 0.000 0.934 86 T HN 0.336 nan 8.240 nan 0.000 0.440 87 Y N 2.166 122.394 120.300 -0.121 0.000 2.419 87 Y HA 0.631 5.208 4.550 0.044 0.000 0.328 87 Y C -0.351 175.568 175.900 0.033 0.000 1.162 87 Y CA -0.818 57.315 58.100 0.054 0.000 1.174 87 Y CB 1.094 39.630 38.460 0.127 0.000 1.228 87 Y HN 0.563 nan 8.280 nan 0.000 0.473 88 Y N 0.233 120.819 120.300 0.477 0.000 2.504 88 Y HA 0.517 5.075 4.550 0.013 0.000 0.344 88 Y C -0.284 175.749 175.900 0.221 0.000 1.023 88 Y CA -1.477 56.813 58.100 0.317 0.000 1.020 88 Y CB 1.482 40.093 38.460 0.253 0.000 1.282 88 Y HN 0.780 nan 8.280 nan 0.000 0.454 89 c N 0.890 119.472 118.600 -0.030 0.000 2.349 89 c HA 0.861 5.450 4.570 0.033 0.000 0.361 89 c C -0.579 173.348 174.090 -0.272 0.000 1.189 89 c CA -0.626 55.395 56.329 -0.515 0.000 2.155 89 c CB 1.416 43.246 42.510 -1.133 0.000 2.336 89 c HN 0.886 nan 8.230 nan 0.000 0.540 90 Q N 0.457 119.980 119.800 -0.461 0.000 2.353 90 Q HA 0.302 4.662 4.340 0.033 0.000 0.275 90 Q C -1.818 173.698 176.000 -0.807 0.000 1.029 90 Q CA -0.190 55.153 55.803 -0.766 0.000 0.848 90 Q CB 2.124 30.256 28.738 -1.010 0.000 1.390 90 Q HN 0.891 nan 8.270 nan 0.000 0.401 91 Q N 3.137 122.405 119.800 -0.886 0.000 2.372 91 Q HA 0.190 4.550 4.340 0.033 0.000 0.259 91 Q C -1.369 174.230 176.000 -0.668 0.000 0.993 91 Q CA -0.161 55.272 55.803 -0.617 0.000 0.854 91 Q CB 0.425 28.936 28.738 -0.379 0.000 1.231 91 Q HN 0.741 nan 8.270 nan 0.000 0.462 92 W N 3.953 124.949 121.300 -0.505 0.000 2.764 92 W HA 0.301 4.980 4.660 0.032 0.000 0.427 92 W C 0.975 177.402 176.519 -0.152 0.000 0.896 92 W CA -0.489 56.408 57.345 -0.747 0.000 2.307 92 W CB 0.320 29.158 29.460 -1.036 0.000 1.192 92 W HN 0.641 nan 8.180 nan 0.000 0.731 93 N N 0.119 118.912 118.700 0.156 0.000 2.131 93 N HA -0.021 4.739 4.740 0.033 0.000 0.190 93 N C 0.580 176.224 175.510 0.223 0.000 1.055 93 N CA 1.127 54.265 53.050 0.147 0.000 0.853 93 N CB 0.125 38.648 38.487 0.060 0.000 1.035 93 N HN -0.089 nan 8.380 nan 0.000 0.440 94 S N -1.332 114.475 115.700 0.178 0.000 2.513 94 S HA 0.381 4.871 4.470 0.033 0.000 0.299 94 S C -1.405 173.235 174.600 0.067 0.000 1.087 94 S CA -0.719 57.582 58.200 0.167 0.000 1.012 94 S CB 0.166 63.425 63.200 0.099 0.000 1.044 94 S HN 0.191 nan 8.310 nan 0.000 0.485 95 Y N 3.791 123.951 120.300 -0.233 0.000 2.597 95 Y HA 0.260 4.830 4.550 0.034 0.000 0.336 95 Y C -1.391 174.390 175.900 -0.199 0.000 1.216 95 Y CA -1.382 56.482 58.100 -0.392 0.000 1.463 95 Y CB -0.104 38.152 38.460 -0.340 0.000 1.303 95 Y HN 0.469 nan 8.280 nan 0.000 0.576 96 P HA 0.143 nan 4.420 nan 0.000 0.284 96 P C -1.518 175.656 177.300 -0.210 0.000 1.258 96 P CA -0.518 62.495 63.100 -0.146 0.000 0.824 96 P CB 0.846 32.514 31.700 -0.054 0.000 1.038 97 Y N 0.727 120.909 120.300 -0.196 0.000 2.393 97 Y HA 0.272 4.841 4.550 0.031 0.000 0.338 97 Y C 1.540 177.224 175.900 -0.360 0.000 1.029 97 Y CA -0.063 57.792 58.100 -0.409 0.000 1.239 97 Y CB -0.118 37.972 38.460 -0.616 0.000 1.170 97 Y HN 0.323 nan 8.280 nan 0.000 0.515 98 T N 0.082 114.500 114.554 -0.228 0.000 2.940 98 T HA 0.841 5.210 4.350 0.033 0.000 0.288 98 T C -0.850 173.691 174.700 -0.264 0.000 1.045 98 T CA -0.791 61.245 62.100 -0.107 0.000 1.018 98 T CB 1.620 70.449 68.868 -0.064 0.000 1.151 98 T HN 0.173 nan 8.240 nan 0.000 0.529 99 F N -0.882 118.959 119.950 -0.181 0.000 2.620 99 F HA 0.711 5.264 4.527 0.043 0.000 0.320 99 F C 0.959 176.709 175.800 -0.084 0.000 1.069 99 F CA -0.919 56.982 58.000 -0.165 0.000 0.953 99 F CB 1.595 40.489 39.000 -0.176 0.000 1.322 99 F HN 1.010 nan 8.300 nan 0.000 0.479 100 G N -0.255 108.656 108.800 0.186 0.000 2.599 100 G HA2 0.400 4.380 3.960 0.033 0.000 0.264 100 G HA3 0.400 4.380 3.960 0.033 0.000 0.264 100 G C 0.917 175.952 174.900 0.224 0.000 1.200 100 G CA -0.188 44.987 45.100 0.124 0.000 0.896 100 G HN 0.954 nan 8.290 nan 0.000 0.536 101 G N -1.100 107.772 108.800 0.120 0.000 2.509 101 G HA2 0.421 4.400 3.960 0.033 0.000 0.218 101 G HA3 0.421 4.400 3.960 0.033 0.000 0.218 101 G C 1.049 176.005 174.900 0.092 0.000 1.124 101 G CA 0.943 46.109 45.100 0.110 0.000 0.776 101 G HN 2.013 nan 8.290 nan 0.000 0.547 102 G N -0.761 108.032 108.800 -0.011 0.000 3.285 102 G HA2 -0.000 3.979 3.960 0.033 0.000 0.685 102 G HA3 -0.000 3.979 3.960 0.033 0.000 0.685 102 G C -0.224 174.453 174.900 -0.372 0.000 0.938 102 G CA -0.269 44.502 45.100 -0.549 0.000 0.778 102 G HN 0.535 nan 8.290 nan 0.000 0.515 103 T N 3.236 117.696 114.554 -0.157 0.000 2.817 103 T HA 0.479 4.848 4.350 0.033 0.000 0.293 103 T C 0.633 175.314 174.700 -0.030 0.000 0.964 103 T CA -0.117 61.941 62.100 -0.070 0.000 1.085 103 T CB 1.579 70.486 68.868 0.064 0.000 0.921 103 T HN 0.667 nan 8.240 nan 0.000 0.502 104 K N 3.611 123.990 120.400 -0.034 0.000 2.263 104 K HA 0.439 4.779 4.320 0.033 0.000 0.272 104 K C -0.905 175.788 176.600 0.154 0.000 1.033 104 K CA -0.690 55.639 56.287 0.070 0.000 0.884 104 K CB 0.677 33.265 32.500 0.147 0.000 1.107 104 K HN 0.346 nan 8.250 nan 0.000 0.460 105 L N 3.419 124.752 121.223 0.183 0.000 2.400 105 L HA 0.456 4.816 4.340 0.033 0.000 0.264 105 L C -0.771 176.187 176.870 0.147 0.000 1.061 105 L CA 0.248 55.193 54.840 0.176 0.000 0.799 105 L CB 1.312 43.513 42.059 0.236 0.000 1.240 105 L HN 0.861 nan 8.230 nan 0.000 0.461 106 E N 1.263 121.539 120.200 0.127 0.000 2.388 106 E HA 0.395 4.765 4.350 0.033 0.000 0.280 106 E C -1.554 175.102 176.600 0.094 0.000 1.019 106 E CA -0.772 55.694 56.400 0.110 0.000 0.806 106 E CB 1.362 31.148 29.700 0.144 0.000 1.246 106 E HN 0.440 nan 8.360 nan 0.000 0.443 107 I N 1.640 122.251 120.570 0.069 0.000 2.339 107 I HA 0.318 4.508 4.170 0.033 0.000 0.290 107 I C -0.586 175.570 176.117 0.065 0.000 0.994 107 I CA -0.418 60.911 61.300 0.048 0.000 1.191 107 I CB 0.773 38.780 38.000 0.012 0.000 1.343 107 I HN 0.447 nan 8.210 nan 0.000 0.458 108 K N 7.487 127.931 120.400 0.073 0.000 2.451 108 K HA 0.260 4.600 4.320 0.033 0.000 0.280 108 K C -0.244 176.314 176.600 -0.071 0.000 1.020 108 K CA 0.082 56.425 56.287 0.093 0.000 1.008 108 K CB 0.686 33.243 32.500 0.094 0.000 0.917 108 K HN 0.643 nan 8.250 nan 0.000 0.478 109 R N 0.283 120.608 120.500 -0.291 0.000 2.885 109 R HA 0.479 4.839 4.340 0.033 0.000 0.260 109 R C -1.210 174.722 176.300 -0.614 0.000 1.107 109 R CA -0.921 54.793 56.100 -0.643 0.000 0.978 109 R CB 1.739 31.390 30.300 -1.080 0.000 1.227 109 R HN 0.659 nan 8.270 nan 0.000 0.473 110 A N 1.170 123.743 122.820 -0.412 0.000 2.366 110 A HA 0.247 4.586 4.320 0.033 0.000 0.272 110 A C -0.863 176.726 177.584 0.009 0.000 1.135 110 A CA -0.359 51.608 52.037 -0.116 0.000 0.804 110 A CB 0.130 19.096 19.000 -0.057 0.000 1.064 110 A HN 0.622 nan 8.150 nan 0.000 0.499 111 D N 0.839 121.413 120.400 0.291 0.000 2.548 111 D HA 0.369 5.028 4.640 0.033 0.000 0.231 111 D C 0.191 176.695 176.300 0.340 0.000 1.142 111 D CA 1.978 56.259 54.000 0.469 0.000 0.866 111 D CB 0.466 41.428 40.800 0.269 0.000 1.190 111 D HN 0.813 nan 8.370 nan 0.000 0.469 112 A N 1.205 124.290 122.820 0.441 0.000 2.465 112 A HA 0.666 5.005 4.320 0.033 0.000 0.292 112 A C -0.569 177.203 177.584 0.314 0.000 1.041 112 A CA -0.677 51.539 52.037 0.298 0.000 0.718 112 A CB 1.259 20.371 19.000 0.186 0.000 1.266 112 A HN 0.612 nan 8.150 nan 0.000 0.403 113 A N 4.425 127.389 122.820 0.240 0.000 2.477 113 A HA 0.621 4.961 4.320 0.033 0.000 0.246 113 A C -1.712 175.938 177.584 0.109 0.000 1.078 113 A CA -0.755 51.385 52.037 0.172 0.000 0.770 113 A CB -0.493 18.594 19.000 0.145 0.000 1.011 113 A HN 0.637 nan 8.150 nan 0.000 0.494 114 P HA 0.205 nan 4.420 nan 0.000 0.274 114 P C -0.376 176.974 177.300 0.083 0.000 1.256 114 P CA -0.087 63.083 63.100 0.117 0.000 0.795 114 P CB 0.600 32.352 31.700 0.086 0.000 1.038 115 T N 0.769 115.385 114.554 0.103 0.000 3.149 115 T HA 0.265 4.635 4.350 0.033 0.000 0.373 115 T C 0.237 174.994 174.700 0.095 0.000 1.364 115 T CA -0.339 61.811 62.100 0.084 0.000 1.110 115 T CB -0.365 68.555 68.868 0.087 0.000 1.127 115 T HN 0.066 nan 8.240 nan 0.000 0.576 116 V N 2.581 122.529 119.914 0.057 0.000 2.999 116 V HA 0.410 4.550 4.120 0.033 0.000 0.307 116 V C 0.698 176.836 176.094 0.073 0.000 1.084 116 V CA 0.124 62.452 62.300 0.047 0.000 1.155 116 V CB 1.513 33.324 31.823 -0.020 0.000 0.975 116 V HN 0.752 nan 8.190 nan 0.000 0.490 117 S N 2.387 118.153 115.700 0.111 0.000 2.535 117 S HA 0.628 5.118 4.470 0.033 0.000 0.272 117 S C -1.060 173.618 174.600 0.130 0.000 1.149 117 S CA -0.500 57.776 58.200 0.127 0.000 0.888 117 S CB 1.336 64.752 63.200 0.359 0.000 1.110 117 S HN 0.713 nan 8.310 nan 0.000 0.463 118 I N 4.110 124.671 120.570 -0.016 0.000 2.595 118 I HA 0.483 4.672 4.170 0.033 0.000 0.276 118 I C -1.824 174.221 176.117 -0.119 0.000 1.109 118 I CA -0.585 60.739 61.300 0.040 0.000 1.084 118 I CB 0.080 38.084 38.000 0.007 0.000 1.206 118 I HN 0.440 nan 8.210 nan 0.000 0.486 119 F N 8.541 128.334 119.950 -0.262 0.000 2.396 119 F HA 0.583 5.132 4.527 0.037 0.000 0.343 119 F C -1.916 173.624 175.800 -0.432 0.000 1.104 119 F CA -2.527 55.277 58.000 -0.326 0.000 1.161 119 F CB 0.046 38.858 39.000 -0.315 0.000 1.146 119 F HN 0.272 nan 8.300 nan 0.000 0.522 120 P HA 0.307 nan 4.420 nan 0.000 0.282 120 P C -2.631 174.520 177.300 -0.248 0.000 1.287 120 P CA -1.591 61.123 63.100 -0.644 0.000 0.792 120 P CB 0.161 31.294 31.700 -0.946 0.000 1.163 121 P HA -0.038 nan 4.420 nan 0.000 0.272 121 P C -0.143 177.110 177.300 -0.078 0.000 1.225 121 P CA 0.647 63.654 63.100 -0.154 0.000 0.800 121 P CB 0.007 31.585 31.700 -0.203 0.000 0.894 122 S N -0.716 114.948 115.700 -0.059 0.000 2.454 122 S HA 0.303 4.793 4.470 0.033 0.000 0.306 122 S C 1.069 175.663 174.600 -0.009 0.000 1.100 122 S CA -0.549 57.633 58.200 -0.030 0.000 1.087 122 S CB 1.286 64.464 63.200 -0.036 0.000 1.019 122 S HN 0.303 nan 8.310 nan 0.000 0.480 123 S N 2.512 118.214 115.700 0.004 0.000 2.412 123 S HA -0.312 4.178 4.470 0.033 0.000 0.246 123 S C 1.698 176.304 174.600 0.009 0.000 1.073 123 S CA 2.284 60.492 58.200 0.014 0.000 1.186 123 S CB -0.827 62.380 63.200 0.012 0.000 1.084 123 S HN 0.913 nan 8.310 nan 0.000 0.434 124 E N 0.736 120.937 120.200 0.003 0.000 2.063 124 E HA -0.280 4.090 4.350 0.033 0.000 0.221 124 E C 2.335 178.935 176.600 -0.001 0.000 1.052 124 E CA 2.008 58.408 56.400 0.000 0.000 0.891 124 E CB -0.342 29.355 29.700 -0.005 0.000 0.792 124 E HN 0.555 nan 8.360 nan 0.000 0.482 125 Q N -0.038 119.756 119.800 -0.010 0.000 2.077 125 Q HA -0.244 4.115 4.340 0.033 0.000 0.206 125 Q C 2.371 178.368 176.000 -0.005 0.000 0.989 125 Q CA 1.783 57.578 55.803 -0.015 0.000 0.853 125 Q CB -0.267 28.451 28.738 -0.033 0.000 0.907 125 Q HN 0.305 nan 8.270 nan 0.000 0.418 126 L N -0.251 120.974 121.223 0.004 0.000 1.997 126 L HA -0.220 4.139 4.340 0.033 0.000 0.216 126 L C 2.380 179.270 176.870 0.033 0.000 1.074 126 L CA 1.815 56.673 54.840 0.030 0.000 0.763 126 L CB -0.528 41.570 42.059 0.066 0.000 0.890 126 L HN 0.201 nan 8.230 nan 0.000 0.434 127 T N -1.491 113.079 114.554 0.027 0.000 3.380 127 T HA 0.047 4.416 4.350 0.033 0.000 0.250 127 T C 1.361 176.069 174.700 0.015 0.000 1.082 127 T CA 0.565 62.679 62.100 0.023 0.000 0.968 127 T CB -0.104 68.777 68.868 0.021 0.000 1.027 127 T HN 0.301 nan 8.240 nan 0.000 0.575 128 S N -0.934 114.773 115.700 0.011 0.000 2.566 128 S HA 0.556 5.045 4.470 0.033 0.000 0.234 128 S C 1.342 175.947 174.600 0.008 0.000 1.075 128 S CA 0.140 58.344 58.200 0.006 0.000 0.926 128 S CB 0.720 63.920 63.200 0.000 0.000 0.811 128 S HN 0.636 nan 8.310 nan 0.000 0.518 129 G N 0.710 109.516 108.800 0.010 0.000 2.483 129 G HA2 0.382 4.361 3.960 0.033 0.000 0.090 129 G HA3 0.382 4.361 3.960 0.033 0.000 0.090 129 G C 0.080 174.988 174.900 0.014 0.000 0.984 129 G CA -0.180 44.928 45.100 0.013 0.000 1.325 129 G HN 0.583 nan 8.290 nan 0.000 0.561 130 G N 0.041 108.842 108.800 0.002 0.000 2.716 130 G HA2 0.614 4.593 3.960 0.033 0.000 0.251 130 G HA3 0.614 4.593 3.960 0.033 0.000 0.251 130 G C 0.000 174.882 174.900 -0.031 0.000 1.224 130 G CA 1.122 46.217 45.100 -0.008 0.000 0.891 130 G HN 1.864 nan 8.290 nan 0.000 0.561 131 A N -0.252 122.529 122.820 -0.066 0.000 2.491 131 A HA 0.655 4.995 4.320 0.033 0.000 0.293 131 A C -0.279 177.173 177.584 -0.219 0.000 1.047 131 A CA -0.018 51.934 52.037 -0.142 0.000 0.735 131 A CB 1.198 20.100 19.000 -0.164 0.000 1.281 131 A HN 1.826 nan 8.150 nan 0.000 0.398 132 S N 1.149 116.718 115.700 -0.218 0.000 2.605 132 S HA 0.579 5.069 4.470 0.033 0.000 0.308 132 S C -0.123 174.336 174.600 -0.235 0.000 1.113 132 S CA -0.300 57.761 58.200 -0.232 0.000 1.049 132 S CB 0.861 63.948 63.200 -0.188 0.000 1.001 132 S HN 1.926 nan 8.310 nan 0.000 0.480 133 V N 1.738 121.507 119.914 -0.242 0.000 2.377 133 V HA 0.410 4.550 4.120 0.033 0.000 0.254 133 V C -0.031 176.002 176.094 -0.101 0.000 1.060 133 V CA -0.570 61.674 62.300 -0.094 0.000 1.068 133 V CB -0.441 31.523 31.823 0.234 0.000 1.113 133 V HN 0.668 nan 8.190 nan 0.000 0.484 134 V N 5.823 125.729 119.914 -0.013 0.000 2.385 134 V HA 0.229 4.368 4.120 0.033 0.000 0.269 134 V C 0.479 176.665 176.094 0.153 0.000 1.043 134 V CA -0.175 62.128 62.300 0.004 0.000 0.906 134 V CB 1.088 32.781 31.823 -0.216 0.000 0.995 134 V HN 1.089 nan 8.190 nan 0.000 0.467 135 c N 7.887 126.755 118.600 0.448 0.000 2.251 135 c HA 0.632 5.222 4.570 0.033 0.000 0.323 135 c C -0.074 174.220 174.090 0.340 0.000 1.241 135 c CA -0.794 55.739 56.329 0.340 0.000 1.601 135 c CB -0.934 41.738 42.510 0.269 0.000 2.251 135 c HN 0.639 nan 8.230 nan 0.000 0.488 136 F N 4.499 124.543 119.950 0.157 0.000 2.378 136 F HA 0.652 5.204 4.527 0.041 0.000 0.319 136 F C 0.407 176.249 175.800 0.070 0.000 1.155 136 F CA -1.102 56.949 58.000 0.085 0.000 1.157 136 F CB 0.804 39.851 39.000 0.079 0.000 1.252 136 F HN 0.399 nan 8.300 nan 0.000 0.550 137 L N 2.407 123.776 121.223 0.243 0.000 2.595 137 L HA 0.265 4.624 4.340 0.033 0.000 0.259 137 L C -1.300 175.719 176.870 0.247 0.000 1.033 137 L CA -0.270 54.657 54.840 0.146 0.000 0.901 137 L CB 0.942 42.995 42.059 -0.010 0.000 1.151 137 L HN 0.545 nan 8.230 nan 0.000 0.453 138 N N 1.601 120.429 118.700 0.214 0.000 2.443 138 N HA 0.499 5.259 4.740 0.033 0.000 0.295 138 N C -0.161 175.451 175.510 0.170 0.000 1.076 138 N CA -0.892 52.263 53.050 0.175 0.000 0.919 138 N CB 0.942 39.488 38.487 0.099 0.000 1.176 138 N HN 0.443 nan 8.380 nan 0.000 0.487 139 N N -0.801 117.930 118.700 0.051 0.000 2.869 139 N HA -0.175 4.585 4.740 0.033 0.000 0.249 139 N C -1.046 174.485 175.510 0.035 0.000 1.104 139 N CA 0.043 53.089 53.050 -0.007 0.000 0.760 139 N CB -1.261 37.245 38.487 0.033 0.000 1.108 139 N HN 0.469 nan 8.380 nan 0.000 0.555 140 F N 0.010 119.993 119.950 0.054 0.000 2.375 140 F HA 0.700 5.246 4.527 0.031 0.000 0.313 140 F C 0.059 175.988 175.800 0.215 0.000 1.176 140 F CA -0.884 57.123 58.000 0.011 0.000 1.142 140 F CB 0.398 39.254 39.000 -0.240 0.000 1.275 140 F HN 0.047 nan 8.300 nan 0.000 0.544 141 Y N 1.109 121.589 120.300 0.299 0.000 2.436 141 Y HA 0.517 5.085 4.550 0.030 0.000 0.327 141 Y C -3.187 173.024 175.900 0.519 0.000 1.138 141 Y CA -2.470 55.830 58.100 0.333 0.000 1.042 141 Y CB 1.990 40.551 38.460 0.167 0.000 1.302 141 Y HN 0.408 nan 8.280 nan 0.000 0.439 142 P HA 0.196 nan 4.420 nan 0.000 0.302 142 P C -0.292 177.089 177.300 0.136 0.000 1.307 142 P CA -0.301 62.505 63.100 -0.491 0.000 0.754 142 P CB 0.724 32.136 31.700 -0.479 0.000 1.298 143 K N -0.364 120.026 120.400 -0.016 0.000 2.404 143 K HA 0.044 4.383 4.320 0.033 0.000 0.194 143 K C -0.518 176.102 176.600 0.032 0.000 1.023 143 K CA 0.967 57.238 56.287 -0.026 0.000 1.094 143 K CB -0.808 31.191 32.500 -0.835 0.000 0.841 143 K HN 0.178 nan 8.250 nan 0.000 0.523 144 D N 1.954 122.361 120.400 0.012 0.000 2.671 144 D HA 0.138 4.797 4.640 0.033 0.000 0.228 144 D C -0.523 175.835 176.300 0.096 0.000 1.102 144 D CA 0.097 54.096 54.000 -0.003 0.000 1.044 144 D CB -0.156 40.613 40.800 -0.052 0.000 1.113 144 D HN 0.148 nan 8.370 nan 0.000 0.480 145 I N 1.533 122.212 120.570 0.181 0.000 2.846 145 I HA 0.295 4.485 4.170 0.033 0.000 0.307 145 I C 0.237 176.442 176.117 0.147 0.000 1.053 145 I CA -0.950 60.435 61.300 0.140 0.000 1.050 145 I CB 1.897 39.874 38.000 -0.037 0.000 1.239 145 I HN 0.040 nan 8.210 nan 0.000 0.439 146 N N 3.152 121.878 118.700 0.043 0.000 2.329 146 N HA 0.762 5.521 4.740 0.033 0.000 0.282 146 N C -1.881 173.603 175.510 -0.043 0.000 1.198 146 N CA -0.424 52.646 53.050 0.033 0.000 0.790 146 N CB 2.459 40.968 38.487 0.037 0.000 1.579 146 N HN 0.360 nan 8.380 nan 0.000 0.475 147 V N 0.246 120.135 119.914 -0.042 0.000 3.120 147 V HA 0.534 4.674 4.120 0.033 0.000 0.303 147 V C -1.173 174.916 176.094 -0.009 0.000 1.238 147 V CA -0.677 61.583 62.300 -0.067 0.000 1.008 147 V CB 2.416 34.158 31.823 -0.135 0.000 1.064 147 V HN 0.791 nan 8.190 nan 0.000 0.434 148 K N 1.448 121.831 120.400 -0.027 0.000 2.477 148 K HA 0.596 4.936 4.320 0.033 0.000 0.255 148 K C -2.030 174.563 176.600 -0.012 0.000 0.952 148 K CA -0.277 56.032 56.287 0.037 0.000 0.826 148 K CB 2.031 34.542 32.500 0.018 0.000 1.331 148 K HN 0.569 nan 8.250 nan 0.000 0.437 149 W N 2.887 124.159 121.300 -0.047 0.000 2.336 149 W HA 0.376 5.053 4.660 0.029 0.000 0.315 149 W C -0.569 175.899 176.519 -0.085 0.000 1.016 149 W CA -0.474 56.839 57.345 -0.053 0.000 1.318 149 W CB 1.197 30.625 29.460 -0.053 0.000 1.247 149 W HN 0.365 nan 8.180 nan 0.000 0.414 150 K N 3.651 124.088 120.400 0.062 0.000 2.244 150 K HA 0.758 5.098 4.320 0.033 0.000 0.260 150 K C -0.652 175.916 176.600 -0.052 0.000 0.951 150 K CA -0.709 55.578 56.287 -0.000 0.000 0.826 150 K CB 1.701 34.185 32.500 -0.025 0.000 1.108 150 K HN 0.461 nan 8.250 nan 0.000 0.433 151 I N -0.616 119.866 120.570 -0.146 0.000 2.382 151 I HA 0.390 4.579 4.170 0.033 0.000 0.286 151 I C -1.224 174.801 176.117 -0.152 0.000 1.002 151 I CA -0.922 60.203 61.300 -0.291 0.000 1.135 151 I CB 1.118 38.677 38.000 -0.735 0.000 1.288 151 I HN 0.601 nan 8.210 nan 0.000 0.448 152 D N 5.409 125.773 120.400 -0.060 0.000 3.278 152 D HA -0.144 4.515 4.640 0.033 0.000 0.233 152 D C 1.174 177.470 176.300 -0.006 0.000 1.149 152 D CA 1.701 55.703 54.000 0.004 0.000 0.957 152 D CB -0.943 39.902 40.800 0.075 0.000 0.913 152 D HN 1.248 nan 8.370 nan 0.000 0.409 153 G N 1.351 110.142 108.800 -0.015 0.000 5.186 153 G HA2 -0.400 3.580 3.960 0.033 0.000 0.291 153 G HA3 -0.400 3.580 3.960 0.033 0.000 0.291 153 G C 0.525 175.416 174.900 -0.015 0.000 1.394 153 G CA 1.461 46.554 45.100 -0.012 0.000 1.121 153 G HN 1.680 nan 8.290 nan 0.000 0.802 154 S N 2.881 118.575 115.700 -0.010 0.000 2.611 154 S HA 0.382 4.872 4.470 0.033 0.000 0.317 154 S C 0.523 175.109 174.600 -0.025 0.000 1.208 154 S CA 0.767 58.961 58.200 -0.010 0.000 1.217 154 S CB 0.075 63.275 63.200 0.001 0.000 1.085 154 S HN 1.142 nan 8.310 nan 0.000 0.529 155 E N 1.903 122.095 120.200 -0.013 0.000 2.652 155 E HA -0.047 4.322 4.350 0.033 0.000 0.255 155 E C 0.110 176.703 176.600 -0.011 0.000 0.952 155 E CA -0.283 56.115 56.400 -0.003 0.000 0.947 155 E CB 0.187 29.893 29.700 0.010 0.000 0.912 155 E HN 0.689 nan 8.360 nan 0.000 0.489 156 R N 2.854 123.342 120.500 -0.020 0.000 2.402 156 R HA 0.073 4.433 4.340 0.033 0.000 0.290 156 R C -1.037 175.247 176.300 -0.028 0.000 1.321 156 R CA -0.673 55.398 56.100 -0.048 0.000 1.283 156 R CB 0.429 30.653 30.300 -0.128 0.000 1.111 156 R HN 0.536 nan 8.270 nan 0.000 0.578 157 Q N 1.948 121.744 119.800 -0.007 0.000 3.150 157 Q HA 0.302 4.662 4.340 0.033 0.000 0.297 157 Q C -1.208 174.777 176.000 -0.025 0.000 1.382 157 Q CA -0.174 55.628 55.803 -0.001 0.000 1.059 157 Q CB -0.247 28.505 28.738 0.024 0.000 1.559 157 Q HN 0.594 nan 8.270 nan 0.000 0.548 158 N N 0.456 119.123 118.700 -0.055 0.000 2.752 158 N HA 0.550 5.310 4.740 0.033 0.000 0.260 158 N C -0.019 175.450 175.510 -0.069 0.000 1.562 158 N CA -0.267 52.754 53.050 -0.049 0.000 0.788 158 N CB 1.559 40.025 38.487 -0.034 0.000 1.192 158 N HN 0.504 nan 8.380 nan 0.000 0.503 159 G N -0.688 108.064 108.800 -0.079 0.000 3.509 159 G HA2 -0.177 3.803 3.960 0.033 0.000 0.220 159 G HA3 -0.177 3.803 3.960 0.033 0.000 0.220 159 G C -0.100 174.732 174.900 -0.114 0.000 0.951 159 G CA -0.563 44.480 45.100 -0.094 0.000 0.844 159 G HN 0.222 nan 8.290 nan 0.000 0.568 160 V N 2.684 122.519 119.914 -0.131 0.000 2.725 160 V HA 0.033 4.172 4.120 0.033 0.000 0.283 160 V C 0.667 176.731 176.094 -0.050 0.000 0.977 160 V CA 0.997 63.227 62.300 -0.117 0.000 1.184 160 V CB -0.092 31.711 31.823 -0.034 0.000 0.863 160 V HN 0.324 nan 8.190 nan 0.000 0.459 161 L N 6.191 127.382 121.223 -0.052 0.000 2.321 161 L HA 0.392 4.751 4.340 0.033 0.000 0.272 161 L C 0.481 177.354 176.870 0.006 0.000 1.050 161 L CA -0.164 54.669 54.840 -0.011 0.000 0.893 161 L CB 0.303 42.352 42.059 -0.016 0.000 1.272 161 L HN 0.595 nan 8.230 nan 0.000 0.435 162 N N 1.973 120.681 118.700 0.013 0.000 2.442 162 N HA 0.108 4.867 4.740 0.033 0.000 0.265 162 N C -0.428 175.086 175.510 0.006 0.000 1.138 162 N CA 0.115 53.138 53.050 -0.046 0.000 0.956 162 N CB 1.832 40.263 38.487 -0.093 0.000 1.067 162 N HN 0.360 nan 8.380 nan 0.000 0.474 163 S N 2.742 118.419 115.700 -0.040 0.000 2.521 163 S HA 0.514 5.003 4.470 0.033 0.000 0.295 163 S C -0.971 173.653 174.600 0.040 0.000 1.098 163 S CA -0.750 57.497 58.200 0.078 0.000 0.999 163 S CB 1.264 64.496 63.200 0.054 0.000 1.034 163 S HN 0.470 nan 8.310 nan 0.000 0.483 164 W N 1.304 122.632 121.300 0.048 0.000 2.941 164 W HA 0.572 5.242 4.660 0.017 0.000 0.352 164 W C 0.069 176.618 176.519 0.051 0.000 1.368 164 W CA -0.600 56.786 57.345 0.068 0.000 1.232 164 W CB 1.648 31.136 29.460 0.046 0.000 1.586 164 W HN 0.549 nan 8.180 nan 0.000 0.649 165 T N 0.924 115.737 114.554 0.432 0.000 2.900 165 T HA 0.231 4.600 4.350 0.033 0.000 0.295 165 T C -1.186 173.723 174.700 0.348 0.000 1.044 165 T CA -0.407 61.851 62.100 0.262 0.000 0.995 165 T CB 1.437 70.387 68.868 0.136 0.000 1.072 165 T HN 0.162 nan 8.240 nan 0.000 0.473 166 D N 1.789 122.315 120.400 0.211 0.000 2.329 166 D HA 0.271 4.931 4.640 0.033 0.000 0.246 166 D C 0.265 176.574 176.300 0.016 0.000 1.111 166 D CA -0.017 54.109 54.000 0.211 0.000 0.941 166 D CB 0.688 41.553 40.800 0.109 0.000 1.169 166 D HN 0.439 nan 8.370 nan 0.000 0.441 167 Q N 1.253 120.919 119.800 -0.224 0.000 2.437 167 Q HA -0.121 4.239 4.340 0.033 0.000 0.363 167 Q C -0.012 175.851 176.000 -0.228 0.000 1.206 167 Q CA 0.855 56.387 55.803 -0.451 0.000 1.070 167 Q CB 0.418 28.941 28.738 -0.359 0.000 1.208 167 Q HN 0.520 nan 8.270 nan 0.000 0.423 168 D N -0.324 119.937 120.400 -0.231 0.000 2.393 168 D HA 0.073 4.733 4.640 0.033 0.000 0.246 168 D C 0.034 176.271 176.300 -0.105 0.000 1.275 168 D CA 0.096 54.015 54.000 -0.134 0.000 0.979 168 D CB 0.912 41.639 40.800 -0.121 0.000 1.101 168 D HN 0.494 nan 8.370 nan 0.000 0.505 169 S N -0.274 115.385 115.700 -0.069 0.000 2.619 169 S HA 0.004 4.494 4.470 0.033 0.000 0.238 169 S C 1.320 175.897 174.600 -0.039 0.000 1.068 169 S CA -0.250 57.922 58.200 -0.047 0.000 0.926 169 S CB 0.691 63.874 63.200 -0.029 0.000 0.864 169 S HN 0.358 nan 8.310 nan 0.000 0.493 170 K N 2.744 123.120 120.400 -0.041 0.000 1.991 170 K HA -0.023 4.317 4.320 0.033 0.000 0.208 170 K C 1.638 178.212 176.600 -0.044 0.000 1.038 170 K CA 2.110 58.377 56.287 -0.033 0.000 0.943 170 K CB -0.466 32.017 32.500 -0.028 0.000 0.736 170 K HN 0.326 nan 8.250 nan 0.000 0.440 171 D N -1.499 118.868 120.400 -0.055 0.000 2.216 171 D HA 0.030 4.690 4.640 0.033 0.000 0.208 171 D C -0.321 175.921 176.300 -0.097 0.000 0.960 171 D CA 0.695 54.655 54.000 -0.067 0.000 0.861 171 D CB 0.229 40.995 40.800 -0.057 0.000 0.985 171 D HN 0.098 nan 8.370 nan 0.000 0.493 172 S N -0.476 115.155 115.700 -0.115 0.000 3.978 172 S HA -0.096 4.394 4.470 0.033 0.000 0.402 172 S C -0.457 174.033 174.600 -0.183 0.000 0.927 172 S CA 0.620 58.726 58.200 -0.156 0.000 1.197 172 S CB -2.074 61.047 63.200 -0.131 0.000 0.855 172 S HN 0.836 nan 8.310 nan 0.000 0.524 173 T N -0.939 113.490 114.554 -0.208 0.000 2.896 173 T HA 0.778 5.148 4.350 0.033 0.000 0.297 173 T C -0.360 174.126 174.700 -0.356 0.000 1.108 173 T CA -0.846 61.133 62.100 -0.201 0.000 1.004 173 T CB 1.091 69.903 68.868 -0.093 0.000 1.159 173 T HN 0.119 nan 8.240 nan 0.000 0.499 174 Y N 0.547 120.642 120.300 -0.342 0.000 2.289 174 Y HA 0.648 5.208 4.550 0.016 0.000 0.332 174 Y C 0.949 176.341 175.900 -0.847 0.000 1.324 174 Y CA -0.335 57.456 58.100 -0.515 0.000 1.478 174 Y CB 1.201 39.357 38.460 -0.507 0.000 1.378 174 Y HN 0.857 nan 8.280 nan 0.000 0.558 175 S N 1.336 116.827 115.700 -0.347 0.000 2.542 175 S HA 0.632 5.122 4.470 0.033 0.000 0.276 175 S C -1.175 173.507 174.600 0.137 0.000 1.148 175 S CA -1.045 57.112 58.200 -0.071 0.000 0.886 175 S CB 1.605 64.767 63.200 -0.063 0.000 1.109 175 S HN 0.634 nan 8.310 nan 0.000 0.458 176 M N 0.663 120.389 119.600 0.209 0.000 2.622 176 M HA 0.857 5.356 4.480 0.033 0.000 0.276 176 M C -1.125 175.122 176.300 -0.088 0.000 1.265 176 M CA -0.528 54.723 55.300 -0.082 0.000 0.850 176 M CB 2.178 34.481 32.600 -0.495 0.000 1.720 176 M HN 0.655 nan 8.290 nan 0.000 0.465 177 S N 1.010 116.645 115.700 -0.109 0.000 2.638 177 S HA 0.972 5.462 4.470 0.033 0.000 0.302 177 S C -0.885 173.737 174.600 0.037 0.000 1.096 177 S CA 0.052 58.294 58.200 0.072 0.000 0.953 177 S CB 1.960 65.209 63.200 0.081 0.000 1.107 177 S HN 1.399 nan 8.310 nan 0.000 0.503 178 S N 0.405 116.201 115.700 0.161 0.000 2.535 178 S HA 0.661 5.151 4.470 0.033 0.000 0.272 178 S C -1.251 173.426 174.600 0.128 0.000 1.149 178 S CA -0.750 57.524 58.200 0.124 0.000 0.888 178 S CB 1.262 64.571 63.200 0.182 0.000 1.110 178 S HN 0.819 nan 8.310 nan 0.000 0.463 179 T N 3.244 117.781 114.554 -0.028 0.000 2.840 179 T HA 0.541 4.911 4.350 0.033 0.000 0.287 179 T C -0.884 173.610 174.700 -0.343 0.000 0.991 179 T CA -0.478 61.523 62.100 -0.165 0.000 0.964 179 T CB 1.157 69.968 68.868 -0.095 0.000 0.954 179 T HN 0.698 nan 8.240 nan 0.000 0.438 180 L N 3.402 124.233 121.223 -0.654 0.000 2.292 180 L HA 0.708 5.068 4.340 0.033 0.000 0.284 180 L C 0.058 176.688 176.870 -0.400 0.000 1.065 180 L CA 0.296 54.738 54.840 -0.662 0.000 0.806 180 L CB 1.399 42.794 42.059 -1.106 0.000 1.175 180 L HN 0.680 nan 8.230 nan 0.000 0.431 181 T N 6.569 120.970 114.554 -0.255 0.000 2.890 181 T HA 0.661 5.031 4.350 0.033 0.000 0.295 181 T C -1.067 173.562 174.700 -0.118 0.000 0.993 181 T CA -0.535 61.462 62.100 -0.171 0.000 0.979 181 T CB 0.163 68.955 68.868 -0.127 0.000 0.967 181 T HN 0.522 nan 8.240 nan 0.000 0.441 182 L N 3.201 124.367 121.223 -0.095 0.000 2.371 182 L HA 0.636 4.995 4.340 0.033 0.000 0.262 182 L C 0.264 177.133 176.870 -0.002 0.000 1.006 182 L CA -1.410 53.410 54.840 -0.033 0.000 0.818 182 L CB 2.091 44.158 42.059 0.013 0.000 1.354 182 L HN 0.469 nan 8.230 nan 0.000 0.415 183 T N -0.613 113.958 114.554 0.028 0.000 2.901 183 T HA 0.055 4.424 4.350 0.033 0.000 0.301 183 T C 0.962 175.716 174.700 0.091 0.000 1.012 183 T CA -0.472 61.654 62.100 0.043 0.000 1.135 183 T CB 1.703 70.594 68.868 0.040 0.000 0.936 183 T HN 0.667 nan 8.240 nan 0.000 0.539 184 K N 1.855 122.313 120.400 0.097 0.000 2.152 184 K HA -0.213 4.126 4.320 0.033 0.000 0.206 184 K C 1.616 178.318 176.600 0.171 0.000 1.048 184 K CA 2.016 58.403 56.287 0.167 0.000 0.933 184 K CB -0.220 32.364 32.500 0.140 0.000 0.721 184 K HN 0.828 nan 8.250 nan 0.000 0.447 185 D N -0.233 120.233 120.400 0.111 0.000 2.182 185 D HA -0.232 4.428 4.640 0.033 0.000 0.201 185 D C 1.707 178.082 176.300 0.125 0.000 0.986 185 D CA 1.255 55.310 54.000 0.090 0.000 0.847 185 D CB -0.126 40.707 40.800 0.056 0.000 0.942 185 D HN 0.314 nan 8.370 nan 0.000 0.467 186 E N -1.196 119.105 120.200 0.169 0.000 2.285 186 E HA -0.160 4.209 4.350 0.033 0.000 0.194 186 E C 1.477 178.311 176.600 0.391 0.000 0.997 186 E CA 0.420 56.966 56.400 0.243 0.000 0.845 186 E CB -0.323 29.485 29.700 0.180 0.000 0.782 186 E HN 0.449 nan 8.360 nan 0.000 0.491 187 Y N 1.593 122.001 120.300 0.180 0.000 2.114 187 Y HA -0.019 4.552 4.550 0.035 0.000 0.284 187 Y C 1.801 177.796 175.900 0.158 0.000 1.119 187 Y CA 1.875 60.092 58.100 0.194 0.000 1.108 187 Y CB -0.423 38.100 38.460 0.105 0.000 0.995 187 Y HN 0.061 nan 8.280 nan 0.000 0.491 188 E N 0.150 120.268 120.200 -0.137 0.000 2.130 188 E HA -0.289 4.081 4.350 0.033 0.000 0.196 188 E C 2.228 178.761 176.600 -0.110 0.000 0.998 188 E CA 1.110 57.363 56.400 -0.245 0.000 0.806 188 E CB -0.377 29.245 29.700 -0.130 0.000 0.738 188 E HN 0.370 nan 8.360 nan 0.000 0.459 189 R N 0.196 120.698 120.500 0.003 0.000 2.438 189 R HA -0.144 4.216 4.340 0.033 0.000 0.227 189 R C -0.091 176.042 176.300 -0.278 0.000 1.153 189 R CA 0.977 57.024 56.100 -0.088 0.000 1.059 189 R CB -0.049 30.237 30.300 -0.023 0.000 0.831 189 R HN 0.232 nan 8.270 nan 0.000 0.487 190 H N -4.488 114.639 119.070 0.096 0.000 2.933 190 H HA 0.210 4.786 4.556 0.034 0.000 0.310 190 H C -0.032 175.409 175.328 0.189 0.000 1.351 190 H CA -0.784 55.370 56.048 0.176 0.000 1.137 190 H CB 0.846 30.758 29.762 0.250 0.000 1.853 190 H HN -0.185 nan 8.280 nan 0.000 0.539 191 N N -0.637 118.265 118.700 0.337 0.000 3.013 191 N HA -0.017 4.743 4.740 0.033 0.000 0.250 191 N C 0.008 175.641 175.510 0.204 0.000 0.997 191 N CA 0.563 53.688 53.050 0.124 0.000 1.052 191 N CB 0.268 38.759 38.487 0.008 0.000 1.663 191 N HN 0.336 nan 8.380 nan 0.000 0.641 192 S N 0.957 116.743 115.700 0.144 0.000 2.611 192 S HA 0.050 4.539 4.470 0.033 0.000 0.317 192 S C -1.219 173.446 174.600 0.108 0.000 1.208 192 S CA -0.163 58.082 58.200 0.075 0.000 1.217 192 S CB -1.221 61.996 63.200 0.029 0.000 1.085 192 S HN 0.235 nan 8.310 nan 0.000 0.529 193 Y N 3.611 123.778 120.300 -0.221 0.000 2.478 193 Y HA 0.366 4.935 4.550 0.032 0.000 0.329 193 Y C 0.846 176.770 175.900 0.040 0.000 0.967 193 Y CA -0.780 57.262 58.100 -0.097 0.000 1.255 193 Y CB 1.362 39.574 38.460 -0.415 0.000 1.103 193 Y HN 0.648 nan 8.280 nan 0.000 0.497 194 T N -0.250 114.345 114.554 0.069 0.000 2.885 194 T HA 0.356 4.726 4.350 0.033 0.000 0.285 194 T C -0.731 173.773 174.700 -0.327 0.000 1.019 194 T CA -0.730 61.331 62.100 -0.064 0.000 1.010 194 T CB 1.425 70.254 68.868 -0.065 0.000 1.022 194 T HN 0.634 nan 8.240 nan 0.000 0.466 195 c N 5.463 123.782 118.600 -0.469 0.000 2.503 195 c HA 0.432 5.021 4.570 0.033 0.000 0.356 195 c C 0.549 174.399 174.090 -0.401 0.000 1.168 195 c CA -0.669 55.204 56.329 -0.760 0.000 1.655 195 c CB -2.156 39.856 42.510 -0.830 0.000 1.660 195 c HN 0.988 nan 8.230 nan 0.000 0.484 196 E N 2.474 122.502 120.200 -0.287 0.000 2.338 196 E HA 0.522 4.892 4.350 0.033 0.000 0.272 196 E C -0.413 176.087 176.600 -0.167 0.000 1.029 196 E CA -0.175 56.120 56.400 -0.174 0.000 0.872 196 E CB 1.176 30.808 29.700 -0.113 0.000 1.015 196 E HN 0.625 nan 8.360 nan 0.000 0.417 197 A N 3.574 126.315 122.820 -0.132 0.000 2.319 197 A HA 0.416 4.755 4.320 0.033 0.000 0.310 197 A C -0.590 176.948 177.584 -0.076 0.000 1.152 197 A CA -0.682 51.277 52.037 -0.130 0.000 0.783 197 A CB 1.963 20.870 19.000 -0.155 0.000 1.184 197 A HN 0.597 nan 8.150 nan 0.000 0.474 198 T N 2.139 116.659 114.554 -0.058 0.000 2.809 198 T HA 0.567 4.937 4.350 0.033 0.000 0.284 198 T C -1.135 173.593 174.700 0.048 0.000 0.992 198 T CA -0.341 61.756 62.100 -0.005 0.000 0.957 198 T CB 0.250 69.110 68.868 -0.013 0.000 0.942 198 T HN 0.814 nan 8.240 nan 0.000 0.439 199 H N 4.087 123.120 119.070 -0.061 0.000 3.042 199 H HA 0.278 4.854 4.556 0.032 0.000 0.345 199 H C 0.777 176.100 175.328 -0.008 0.000 1.052 199 H CA -0.503 55.517 56.048 -0.046 0.000 1.311 199 H CB 1.573 31.292 29.762 -0.072 0.000 1.810 199 H HN 0.737 nan 8.280 nan 0.000 0.505 200 K N 1.619 121.765 120.400 -0.424 0.000 2.411 200 K HA -0.243 4.097 4.320 0.033 0.000 0.204 200 K C 1.085 177.525 176.600 -0.267 0.000 1.021 200 K CA 2.604 58.672 56.287 -0.364 0.000 0.925 200 K CB -0.115 32.155 32.500 -0.383 0.000 0.831 200 K HN 0.685 nan 8.250 nan 0.000 0.505 201 T N -2.743 111.640 114.554 -0.286 0.000 3.330 201 T HA 0.278 4.648 4.350 0.033 0.000 0.249 201 T C -0.258 174.485 174.700 0.070 0.000 0.980 201 T CA -0.327 61.772 62.100 -0.002 0.000 0.920 201 T CB 0.433 69.419 68.868 0.197 0.000 1.065 201 T HN -0.001 nan 8.240 nan 0.000 0.588 202 S N 0.600 116.321 115.700 0.035 0.000 2.308 202 S HA 0.109 4.598 4.470 0.033 0.000 0.238 202 S C 0.885 175.497 174.600 0.020 0.000 0.648 202 S CA -0.249 57.974 58.200 0.038 0.000 0.814 202 S CB -0.234 63.001 63.200 0.059 0.000 1.310 202 S HN 0.679 nan 8.310 nan 0.000 0.428 203 T N -0.676 113.882 114.554 0.007 0.000 3.077 203 T HA -0.021 4.348 4.350 0.033 0.000 0.269 203 T C 0.882 175.582 174.700 0.000 0.000 1.146 203 T CA 0.922 63.022 62.100 -0.001 0.000 1.091 203 T CB -0.428 68.438 68.868 -0.004 0.000 0.892 203 T HN 0.735 nan 8.240 nan 0.000 0.533 204 S N 1.331 117.034 115.700 0.005 0.000 2.543 204 S HA 0.549 5.038 4.470 0.033 0.000 0.299 204 S C -2.525 172.077 174.600 0.002 0.000 1.125 204 S CA -1.567 56.633 58.200 0.002 0.000 1.098 204 S CB 0.516 63.718 63.200 0.003 0.000 1.063 204 S HN 0.094 nan 8.310 nan 0.000 0.493 205 P HA -0.040 nan 4.420 nan 0.000 0.278 205 P C -0.676 176.615 177.300 -0.015 0.000 1.271 205 P CA 0.186 63.279 63.100 -0.012 0.000 0.860 205 P CB 0.234 31.919 31.700 -0.026 0.000 0.864 206 I N -0.885 119.667 120.570 -0.030 0.000 2.441 206 I HA 0.259 4.449 4.170 0.033 0.000 0.295 206 I C 0.076 176.154 176.117 -0.065 0.000 0.994 206 I CA -0.167 61.111 61.300 -0.037 0.000 1.144 206 I CB 1.843 39.822 38.000 -0.036 0.000 1.314 206 I HN -0.057 nan 8.210 nan 0.000 0.445 207 V N 4.185 124.064 119.914 -0.060 0.000 2.793 207 V HA 0.261 4.400 4.120 0.033 0.000 0.361 207 V C 0.082 176.134 176.094 -0.071 0.000 1.298 207 V CA -0.903 61.349 62.300 -0.080 0.000 1.343 207 V CB -0.402 31.383 31.823 -0.064 0.000 1.410 207 V HN 0.575 nan 8.190 nan 0.000 0.656 208 K N 2.832 123.190 120.400 -0.070 0.000 2.511 208 K HA 0.347 4.686 4.320 0.033 0.000 0.280 208 K C 0.457 177.039 176.600 -0.030 0.000 1.008 208 K CA 0.602 56.863 56.287 -0.044 0.000 1.050 208 K CB 0.994 33.466 32.500 -0.048 0.000 0.889 208 K HN 0.784 nan 8.250 nan 0.000 0.484 209 S N 1.540 117.264 115.700 0.039 0.000 2.596 209 S HA 0.743 5.232 4.470 0.033 0.000 0.270 209 S C -0.930 173.820 174.600 0.250 0.000 1.155 209 S CA -1.166 57.115 58.200 0.134 0.000 0.827 209 S CB 1.157 64.392 63.200 0.059 0.000 1.130 209 S HN 0.450 nan 8.310 nan 0.000 0.467 210 F N 0.463 120.456 119.950 0.072 0.000 2.561 210 F HA 0.742 5.289 4.527 0.033 0.000 0.313 210 F C 0.061 175.916 175.800 0.091 0.000 1.126 210 F CA -1.036 57.000 58.000 0.060 0.000 0.918 210 F CB 0.955 39.984 39.000 0.048 0.000 1.199 210 F HN 0.451 nan 8.300 nan 0.000 0.444 211 N N 2.234 120.919 118.700 -0.025 0.000 2.244 211 N HA 0.290 5.049 4.740 0.033 0.000 0.189 211 N C -0.524 174.909 175.510 -0.128 0.000 1.047 211 N CA 0.803 53.781 53.050 -0.121 0.000 0.870 211 N CB 0.094 38.560 38.487 -0.034 0.000 1.041 211 N HN 0.672 nan 8.380 nan 0.000 0.448 212 R N 0.148 120.654 120.500 0.010 0.000 2.725 212 R HA 0.152 4.512 4.340 0.033 0.000 0.276 212 R C -0.371 175.970 176.300 0.069 0.000 1.189 212 R CA -0.211 55.916 56.100 0.045 0.000 1.083 212 R CB 0.921 31.210 30.300 -0.018 0.000 1.262 212 R HN 0.239 nan 8.270 nan 0.000 0.415 213 N N 2.219 120.980 118.700 0.102 0.000 2.382 213 N HA -0.071 4.689 4.740 0.033 0.000 0.200 213 N C 0.476 176.013 175.510 0.046 0.000 1.122 213 N CA 0.594 53.681 53.050 0.061 0.000 0.870 213 N CB 0.630 39.151 38.487 0.057 0.000 1.176 213 N HN 0.535 nan 8.380 nan 0.000 0.474 214 E N 1.152 121.391 120.200 0.065 0.000 1.998 214 E HA 0.041 4.410 4.350 0.033 0.000 0.195 214 E C 1.153 177.769 176.600 0.027 0.000 0.994 214 E CA 0.609 57.038 56.400 0.049 0.000 0.835 214 E CB -0.694 29.052 29.700 0.076 0.000 0.786 214 E HN 0.225 nan 8.360 nan 0.000 0.467 215 C N 0.000 119.311 119.300 0.018 0.000 2.653 215 C HA 0.000 4.480 4.460 0.033 0.000 0.325 215 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 215 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568