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 1nl0_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVSWYQQHP GKAPKLMIYD DATA SEQUENCE VSKRPSGVPD RFSGSKSGNS ASLDISGLQS EDEADYYcAA WDDSEFLFGT DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHK SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.981 176.000 -0.032 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 1 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 2 S N -1.079 114.590 115.700 -0.052 0.000 2.765 2 S HA -0.266 4.203 4.470 -0.002 0.000 0.266 2 S C 1.146 175.726 174.600 -0.034 0.000 1.302 2 S CA 1.096 59.272 58.200 -0.041 0.000 1.274 2 S CB -2.402 60.801 63.200 0.004 0.000 1.559 2 S HN 0.965 nan 8.310 nan 0.000 0.658 3 V N 0.452 120.344 119.914 -0.037 0.000 2.352 3 V HA -0.371 3.748 4.120 -0.002 0.000 0.242 3 V C 1.252 177.336 176.094 -0.018 0.000 1.032 3 V CA 2.140 64.423 62.300 -0.027 0.000 1.108 3 V CB -1.566 30.232 31.823 -0.040 0.000 0.838 3 V HN 0.770 nan 8.190 nan 0.000 0.488 4 L N 1.782 122.981 121.223 -0.040 0.000 4.094 4 L HA -0.169 4.170 4.340 -0.002 0.000 0.466 4 L C 0.529 177.403 176.870 0.007 0.000 0.991 4 L CA 0.847 55.666 54.840 -0.034 0.000 0.821 4 L CB -1.935 40.081 42.059 -0.070 0.000 1.201 4 L HN 0.658 nan 8.230 nan 0.000 0.757 5 T N 3.799 118.361 114.554 0.013 0.000 2.884 5 T HA 0.397 4.746 4.350 -0.002 0.000 0.298 5 T C 0.225 174.957 174.700 0.053 0.000 0.998 5 T CA -0.256 61.863 62.100 0.032 0.000 1.124 5 T CB 1.393 70.274 68.868 0.022 0.000 0.931 5 T HN 0.471 nan 8.240 nan 0.000 0.531 6 Q N 2.401 122.238 119.800 0.062 0.000 2.421 6 Q HA 0.389 4.728 4.340 -0.002 0.000 0.280 6 Q C -2.628 173.401 176.000 0.049 0.000 1.085 6 Q CA -2.277 53.575 55.803 0.082 0.000 0.807 6 Q CB 2.447 31.252 28.738 0.111 0.000 1.405 6 Q HN 0.395 nan 8.270 nan 0.000 0.419 7 P HA 0.066 nan 4.420 nan 0.000 0.276 7 P C -2.190 175.108 177.300 -0.003 0.000 1.235 7 P CA -1.131 61.973 63.100 0.006 0.000 0.772 7 P CB 0.982 32.678 31.700 -0.007 0.000 0.871 8 P HA -0.102 nan 4.420 nan 0.000 0.222 8 P C 0.615 177.890 177.300 -0.042 0.000 1.147 8 P CA 1.145 64.231 63.100 -0.023 0.000 0.790 8 P CB 0.501 32.186 31.700 -0.025 0.000 0.780 12 S N 1.398 117.047 115.700 -0.084 0.000 2.565 12 S HA 1.070 5.539 4.470 -0.002 0.000 0.269 12 S C -0.573 173.999 174.600 -0.046 0.000 1.153 12 S CA -0.172 57.990 58.200 -0.064 0.000 0.835 12 S CB 1.518 64.676 63.200 -0.071 0.000 1.122 12 S HN 2.894 nan 8.310 nan 0.000 0.462 13 A N 0.529 123.334 122.820 -0.025 0.000 2.586 13 A HA 0.922 5.241 4.320 -0.002 0.000 0.291 13 A C -0.244 177.346 177.584 0.010 0.000 1.062 13 A CA -0.481 51.546 52.037 -0.016 0.000 0.666 13 A CB 0.388 19.360 19.000 -0.047 0.000 1.281 13 A HN 2.175 nan 8.150 nan 0.000 0.421 14 A N 0.704 123.532 122.820 0.014 0.000 2.346 14 A HA 0.679 4.998 4.320 -0.002 0.000 0.252 14 A C -2.505 175.087 177.584 0.013 0.000 1.089 14 A CA -1.202 50.851 52.037 0.026 0.000 0.797 14 A CB -0.699 18.314 19.000 0.022 0.000 1.047 14 A HN 0.477 nan 8.150 nan 0.000 0.494 15 P HA 0.266 nan 4.420 nan 0.000 0.263 15 P C 0.941 178.242 177.300 0.000 0.000 1.195 15 P CA 1.961 65.071 63.100 0.017 0.000 0.762 15 P CB 0.647 32.363 31.700 0.027 0.000 0.799 16 G N 1.769 110.561 108.800 -0.013 0.000 2.234 16 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.235 16 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.235 16 G C 0.298 175.176 174.900 -0.037 0.000 0.997 16 G CA -0.326 44.761 45.100 -0.022 0.000 0.623 16 G HN 0.542 nan 8.290 nan 0.000 0.514 17 Q N 0.170 119.946 119.800 -0.040 0.000 2.272 17 Q HA 0.626 4.965 4.340 -0.002 0.000 0.192 17 Q C 0.012 175.962 176.000 -0.082 0.000 1.059 17 Q CA -0.132 55.640 55.803 -0.051 0.000 1.084 17 Q CB 0.662 29.375 28.738 -0.041 0.000 1.139 17 Q HN 0.384 nan 8.270 nan 0.000 0.593 18 K N -0.041 120.305 120.400 -0.090 0.000 2.267 18 K HA 0.684 5.003 4.320 -0.002 0.000 0.246 18 K C -1.254 175.267 176.600 -0.132 0.000 0.954 18 K CA -0.609 55.604 56.287 -0.124 0.000 0.824 18 K CB 2.326 34.758 32.500 -0.113 0.000 1.167 18 K HN 0.233 nan 8.250 nan 0.000 0.431 19 V N 0.211 120.019 119.914 -0.176 0.000 3.159 19 V HA 0.597 4.715 4.120 -0.002 0.000 0.308 19 V C -1.581 174.386 176.094 -0.211 0.000 1.190 19 V CA -0.348 61.846 62.300 -0.177 0.000 1.037 19 V CB 2.522 34.232 31.823 -0.189 0.000 1.060 19 V HN 0.873 nan 8.190 nan 0.000 0.437 20 T N 4.536 118.977 114.554 -0.188 0.000 2.971 20 T HA 0.638 4.986 4.350 -0.002 0.000 0.304 20 T C -1.389 173.201 174.700 -0.183 0.000 1.038 20 T CA -0.310 61.669 62.100 -0.201 0.000 1.007 20 T CB 0.836 69.618 68.868 -0.143 0.000 1.055 20 T HN 0.524 nan 8.240 nan 0.000 0.451 21 I N 4.780 125.206 120.570 -0.240 0.000 2.355 21 I HA 0.359 4.528 4.170 -0.002 0.000 0.288 21 I C 0.639 176.741 176.117 -0.025 0.000 0.999 21 I CA -0.839 60.371 61.300 -0.149 0.000 1.163 21 I CB 1.916 39.795 38.000 -0.201 0.000 1.316 21 I HN 0.717 nan 8.210 nan 0.000 0.454 22 S N 4.485 120.229 115.700 0.075 0.000 2.586 22 S HA 0.402 4.871 4.470 -0.002 0.000 0.274 22 S C -0.412 174.356 174.600 0.279 0.000 1.281 22 S CA -0.705 57.592 58.200 0.161 0.000 1.035 22 S CB 1.708 64.956 63.200 0.081 0.000 0.962 22 S HN 0.729 nan 8.310 nan 0.000 0.512 23 c N 3.232 122.013 118.600 0.301 0.000 2.386 23 c HA 0.686 5.255 4.570 -0.002 0.000 0.318 23 c C 0.118 174.264 174.090 0.094 0.000 1.128 23 c CA -0.447 55.996 56.329 0.190 0.000 1.438 23 c CB -0.205 42.368 42.510 0.106 0.000 1.987 23 c HN 0.954 nan 8.230 nan 0.000 0.426 24 S N 4.061 119.795 115.700 0.057 0.000 2.422 24 S HA 0.765 5.233 4.470 -0.002 0.000 0.298 24 S C 0.472 175.074 174.600 0.002 0.000 1.118 24 S CA 0.368 58.586 58.200 0.030 0.000 1.083 24 S CB 0.537 63.753 63.200 0.028 0.000 0.971 24 S HN 1.093 nan 8.310 nan 0.000 0.478 25 G N 2.493 111.288 108.800 -0.010 0.000 3.264 25 G HA2 0.579 4.538 3.960 -0.002 0.000 0.168 25 G HA3 0.579 4.538 3.960 -0.002 0.000 0.168 25 G C 0.380 175.263 174.900 -0.029 0.000 1.145 25 G CA 0.150 45.231 45.100 -0.032 0.000 0.855 25 G HN 0.935 nan 8.290 nan 0.000 0.629 26 S N -1.235 114.441 115.700 -0.041 0.000 3.552 26 S HA 0.112 4.581 4.470 -0.002 0.000 0.251 26 S C 1.453 176.030 174.600 -0.039 0.000 1.119 26 S CA 1.075 59.253 58.200 -0.037 0.000 0.830 26 S CB -0.252 62.923 63.200 -0.042 0.000 0.946 26 S HN 1.143 nan 8.310 nan 0.000 0.470 27 N N 3.357 122.004 118.700 -0.087 0.000 2.158 27 N HA -0.332 4.407 4.740 -0.002 0.000 0.156 27 N C 1.149 176.629 175.510 -0.050 0.000 0.401 27 N CA 2.059 55.055 53.050 -0.089 0.000 1.448 27 N CB -1.881 36.523 38.487 -0.137 0.000 1.330 27 N HN 0.386 nan 8.380 nan 0.000 0.408 28 I N 2.463 122.999 120.570 -0.056 0.000 2.113 28 I HA -0.217 3.951 4.170 -0.002 0.000 0.242 28 I C 3.070 179.172 176.117 -0.026 0.000 1.057 28 I CA 2.327 63.607 61.300 -0.033 0.000 1.314 28 I CB -2.456 35.529 38.000 -0.024 0.000 1.022 28 I HN 0.734 nan 8.210 nan 0.000 0.408 29 G N 1.266 110.049 108.800 -0.028 0.000 2.547 29 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.221 29 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.221 29 G C 1.325 176.202 174.900 -0.039 0.000 1.140 29 G CA 1.192 46.275 45.100 -0.027 0.000 0.760 29 G HN 0.473 nan 8.290 nan 0.000 0.583 30 N N 0.348 119.026 118.700 -0.038 0.000 2.200 30 N HA 0.102 4.840 4.740 -0.002 0.000 0.224 30 N C -0.488 174.991 175.510 -0.052 0.000 1.179 30 N CA -0.054 52.969 53.050 -0.044 0.000 0.877 30 N CB 0.666 39.144 38.487 -0.014 0.000 1.072 30 N HN 0.286 nan 8.380 nan 0.000 0.519 31 N N 0.176 118.848 118.700 -0.046 0.000 2.284 31 N HA 0.221 4.959 4.740 -0.002 0.000 0.289 31 N C -1.151 174.350 175.510 -0.015 0.000 1.179 31 N CA -0.374 52.671 53.050 -0.008 0.000 0.774 31 N CB 1.457 40.029 38.487 0.141 0.000 1.548 31 N HN -0.099 nan 8.380 nan 0.000 0.473 32 Y N 0.348 120.711 120.300 0.105 0.000 2.480 32 Y HA 0.126 4.675 4.550 -0.002 0.000 0.338 32 Y C 0.764 176.719 175.900 0.091 0.000 1.220 32 Y CA -0.008 58.150 58.100 0.097 0.000 1.430 32 Y CB 0.594 39.122 38.460 0.113 0.000 1.311 32 Y HN 0.083 nan 8.280 nan 0.000 0.575 33 V N 3.121 123.189 119.914 0.256 0.000 2.483 33 V HA 0.498 4.617 4.120 -0.002 0.000 0.295 33 V C -0.398 175.754 176.094 0.097 0.000 1.035 33 V CA -0.870 61.477 62.300 0.080 0.000 0.896 33 V CB 1.516 33.332 31.823 -0.013 0.000 0.986 33 V HN 0.845 nan 8.190 nan 0.000 0.447 34 S N 2.526 118.249 115.700 0.038 0.000 2.607 34 S HA 0.801 5.269 4.470 -0.002 0.000 0.303 34 S C -1.521 172.998 174.600 -0.136 0.000 1.086 34 S CA -0.811 57.443 58.200 0.090 0.000 0.995 34 S CB 1.595 64.952 63.200 0.262 0.000 1.084 34 S HN 0.566 nan 8.310 nan 0.000 0.507 35 W N 0.470 121.693 121.300 -0.127 0.000 2.739 35 W HA 0.619 5.278 4.660 -0.001 0.000 0.331 35 W C -1.566 174.750 176.519 -0.338 0.000 1.049 35 W CA -0.592 56.742 57.345 -0.020 0.000 1.234 35 W CB 1.258 30.783 29.460 0.108 0.000 1.404 35 W HN 0.633 nan 8.180 nan 0.000 0.477 36 Y N 1.389 121.981 120.300 0.487 0.000 2.409 36 Y HA 0.373 4.922 4.550 -0.002 0.000 0.343 36 Y C 0.076 176.088 175.900 0.187 0.000 0.973 36 Y CA -1.411 56.876 58.100 0.312 0.000 1.064 36 Y CB 1.865 40.495 38.460 0.283 0.000 1.207 36 Y HN 0.314 nan 8.280 nan 0.000 0.452 37 Q N 3.076 122.923 119.800 0.079 0.000 2.271 37 Q HA 0.376 4.714 4.340 -0.002 0.000 0.258 37 Q C -1.344 174.519 176.000 -0.227 0.000 0.936 37 Q CA -0.770 54.824 55.803 -0.349 0.000 0.909 37 Q CB 1.495 30.006 28.738 -0.378 0.000 1.253 37 Q HN 0.812 nan 8.270 nan 0.000 0.440 38 Q N 3.478 123.083 119.800 -0.326 0.000 2.290 38 Q HA 0.256 4.595 4.340 -0.002 0.000 0.269 38 Q C -1.405 174.456 176.000 -0.231 0.000 1.016 38 Q CA -0.659 55.054 55.803 -0.149 0.000 0.754 38 Q CB 1.098 29.877 28.738 0.068 0.000 1.247 38 Q HN 0.707 nan 8.270 nan 0.000 0.451 39 H N 3.444 122.508 119.070 -0.009 0.000 2.511 39 H HA 0.119 4.674 4.556 -0.002 0.000 0.346 39 H C -1.646 173.700 175.328 0.029 0.000 1.128 39 H CA -1.573 54.482 56.048 0.011 0.000 1.342 39 H CB 1.253 31.026 29.762 0.018 0.000 1.470 39 H HN 0.554 nan 8.280 nan 0.000 0.546 40 P HA -0.231 nan 4.420 nan 0.000 0.227 40 P C 0.933 178.286 177.300 0.088 0.000 1.141 40 P CA 2.534 65.701 63.100 0.113 0.000 0.964 40 P CB 0.111 31.881 31.700 0.117 0.000 0.784 41 G N -3.375 105.477 108.800 0.086 0.000 4.100 41 G HA2 0.126 4.085 3.960 -0.002 0.000 0.294 41 G HA3 0.126 4.085 3.960 -0.002 0.000 0.294 41 G C 0.213 175.146 174.900 0.055 0.000 1.040 41 G CA -0.070 45.065 45.100 0.059 0.000 0.829 41 G HN 0.031 nan 8.290 nan 0.000 0.505 42 K N 0.395 120.840 120.400 0.076 0.000 2.303 42 K HA 0.799 5.118 4.320 -0.002 0.000 0.233 42 K C -0.073 176.558 176.600 0.052 0.000 1.046 42 K CA -0.736 55.593 56.287 0.070 0.000 0.895 42 K CB 1.894 34.459 32.500 0.110 0.000 1.220 42 K HN 0.081 nan 8.250 nan 0.000 0.470 43 A N 2.138 124.985 122.820 0.045 0.000 2.388 43 A HA 0.457 4.775 4.320 -0.002 0.000 0.257 43 A C -2.202 175.407 177.584 0.043 0.000 1.095 43 A CA -1.059 50.995 52.037 0.028 0.000 0.791 43 A CB -0.376 18.639 19.000 0.025 0.000 1.029 43 A HN 0.353 nan 8.150 nan 0.000 0.489 44 P HA 0.178 nan 4.420 nan 0.000 0.268 44 P C -0.492 176.881 177.300 0.122 0.000 1.208 44 P CA 0.074 63.212 63.100 0.064 0.000 0.777 44 P CB 0.444 32.154 31.700 0.016 0.000 0.875 45 K N 2.077 122.567 120.400 0.149 0.000 2.371 45 K HA 0.427 4.746 4.320 -0.002 0.000 0.251 45 K C -1.243 175.449 176.600 0.153 0.000 0.934 45 K CA -0.997 55.369 56.287 0.131 0.000 0.798 45 K CB 1.083 33.617 32.500 0.058 0.000 1.204 45 K HN 0.229 nan 8.250 nan 0.000 0.427 46 L N 5.321 126.610 121.223 0.110 0.000 2.361 46 L HA 0.143 4.481 4.340 -0.002 0.000 0.278 46 L C 0.468 177.298 176.870 -0.067 0.000 1.113 46 L CA 0.324 55.132 54.840 -0.053 0.000 0.849 46 L CB 0.731 42.787 42.059 -0.005 0.000 1.155 46 L HN 0.853 nan 8.230 nan 0.000 0.452 47 M N 4.857 124.402 119.600 -0.091 0.000 2.718 47 M HA 0.311 4.789 4.480 -0.002 0.000 0.259 47 M C -0.070 176.241 176.300 0.019 0.000 1.240 47 M CA 0.735 55.981 55.300 -0.091 0.000 1.210 47 M CB -0.203 32.334 32.600 -0.106 0.000 1.281 47 M HN 0.402 nan 8.290 nan 0.000 0.515 48 I N -0.029 120.609 120.570 0.114 0.000 2.619 48 I HA 0.325 4.494 4.170 -0.002 0.000 0.292 48 I C -1.099 175.164 176.117 0.244 0.000 1.100 48 I CA -0.923 60.489 61.300 0.186 0.000 1.043 48 I CB 2.234 40.368 38.000 0.223 0.000 1.239 48 I HN 0.205 nan 8.210 nan 0.000 0.420 49 Y N 1.578 121.910 120.300 0.054 0.000 2.545 49 Y HA 0.687 5.235 4.550 -0.003 0.000 0.348 49 Y C -0.442 175.459 175.900 0.003 0.000 1.002 49 Y CA -1.893 56.228 58.100 0.034 0.000 1.039 49 Y CB 1.082 39.541 38.460 -0.002 0.000 1.271 49 Y HN 0.557 nan 8.280 nan 0.000 0.467 50 D N 1.631 122.031 120.400 -0.000 0.000 2.689 50 D HA -0.176 4.463 4.640 -0.002 0.000 0.237 50 D C 0.762 176.991 176.300 -0.117 0.000 1.148 50 D CA 1.262 55.080 54.000 -0.302 0.000 0.656 50 D CB -1.090 39.267 40.800 -0.738 0.000 1.050 50 D HN 0.904 nan 8.370 nan 0.000 0.426 51 V N -1.989 118.006 119.914 0.134 0.000 0.449 51 V HA -0.447 3.671 4.120 -0.002 0.000 0.092 51 V C 1.553 177.719 176.094 0.120 0.000 2.531 51 V CA 3.022 65.443 62.300 0.202 0.000 3.708 51 V CB -1.438 30.529 31.823 0.239 0.000 0.981 51 V HN 0.843 nan 8.190 nan 0.000 1.031 52 S N -2.385 113.300 115.700 -0.024 0.000 2.993 52 S HA 0.339 4.808 4.470 -0.002 0.000 0.257 52 S C -0.117 174.389 174.600 -0.158 0.000 0.997 52 S CA -0.338 57.831 58.200 -0.051 0.000 1.191 52 S CB 0.365 63.550 63.200 -0.024 0.000 1.143 52 S HN 0.678 nan 8.310 nan 0.000 0.655 53 K N 1.865 122.041 120.400 -0.373 0.000 2.234 53 K HA 0.418 4.736 4.320 -0.002 0.000 0.282 53 K C -0.320 176.060 176.600 -0.367 0.000 1.039 53 K CA -0.303 55.639 56.287 -0.574 0.000 0.928 53 K CB 0.986 32.691 32.500 -1.325 0.000 1.039 53 K HN 0.201 nan 8.250 nan 0.000 0.470 54 R N 3.332 123.781 120.500 -0.086 0.000 2.294 54 R HA 0.283 4.622 4.340 -0.002 0.000 0.319 54 R C -2.302 174.128 176.300 0.216 0.000 0.984 54 R CA -1.889 54.262 56.100 0.084 0.000 0.861 54 R CB 1.074 31.409 30.300 0.057 0.000 1.104 54 R HN 0.414 nan 8.270 nan 0.000 0.451 55 P HA -0.005 nan 4.420 nan 0.000 0.272 55 P C -0.458 176.894 177.300 0.085 0.000 1.240 55 P CA -0.309 62.888 63.100 0.162 0.000 0.791 55 P CB 0.689 32.428 31.700 0.065 0.000 0.978 56 S N -0.072 115.661 115.700 0.054 0.000 2.562 56 S HA 0.402 4.870 4.470 -0.002 0.000 0.281 56 S C 1.314 175.930 174.600 0.026 0.000 1.333 56 S CA 1.010 59.233 58.200 0.038 0.000 1.052 56 S CB -0.915 62.301 63.200 0.026 0.000 0.884 56 S HN 0.825 nan 8.310 nan 0.000 0.506 57 G N 3.020 111.836 108.800 0.026 0.000 2.345 57 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.218 57 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.218 57 G C 0.084 174.993 174.900 0.015 0.000 1.058 57 G CA -0.074 45.037 45.100 0.019 0.000 0.632 57 G HN 1.003 nan 8.290 nan 0.000 0.508 58 V N 4.132 124.048 119.914 0.004 0.000 2.485 58 V HA 0.366 4.485 4.120 -0.002 0.000 0.287 58 V C -1.294 174.826 176.094 0.044 0.000 1.022 58 V CA -0.610 61.671 62.300 -0.031 0.000 1.067 58 V CB 0.929 32.709 31.823 -0.071 0.000 0.967 58 V HN 0.280 nan 8.190 nan 0.000 0.479 59 P HA -0.016 nan 4.420 nan 0.000 0.265 59 P C 0.868 178.298 177.300 0.217 0.000 1.193 59 P CA 0.036 63.245 63.100 0.181 0.000 0.765 59 P CB 0.409 32.266 31.700 0.262 0.000 0.823 60 D N 3.947 124.424 120.400 0.128 0.000 2.315 60 D HA -0.205 4.434 4.640 -0.002 0.000 0.211 60 D C 1.297 177.646 176.300 0.082 0.000 0.977 60 D CA 0.957 55.012 54.000 0.091 0.000 0.894 60 D CB 0.231 41.062 40.800 0.052 0.000 0.910 60 D HN 0.460 nan 8.370 nan 0.000 0.490 61 R N -0.985 119.569 120.500 0.090 0.000 2.316 61 R HA 0.022 4.361 4.340 -0.002 0.000 0.202 61 R C 0.109 176.320 176.300 -0.148 0.000 1.029 61 R CA 0.122 56.200 56.100 -0.037 0.000 1.018 61 R CB -0.468 29.780 30.300 -0.088 0.000 0.888 61 R HN -0.003 nan 8.270 nan 0.000 0.471 62 F N 1.805 121.730 119.950 -0.041 0.000 2.415 62 F HA 0.344 4.869 4.527 -0.003 0.000 0.348 62 F C 0.259 176.012 175.800 -0.078 0.000 1.119 62 F CA -0.381 57.577 58.000 -0.069 0.000 1.069 62 F CB 1.788 40.769 39.000 -0.032 0.000 1.124 62 F HN 0.093 nan 8.300 nan 0.000 0.472 63 S N 1.746 117.451 115.700 0.009 0.000 2.588 63 S HA 0.960 5.429 4.470 -0.002 0.000 0.275 63 S C -0.666 173.884 174.600 -0.084 0.000 1.130 63 S CA -0.791 57.395 58.200 -0.024 0.000 0.855 63 S CB 1.865 65.038 63.200 -0.045 0.000 1.116 63 S HN 0.866 nan 8.310 nan 0.000 0.472 64 G N 0.033 108.804 108.800 -0.048 0.000 2.569 64 G HA2 0.738 4.697 3.960 -0.002 0.000 0.300 64 G HA3 0.738 4.697 3.960 -0.002 0.000 0.300 64 G C -1.222 173.689 174.900 0.019 0.000 1.269 64 G CA -0.812 44.266 45.100 -0.036 0.000 0.959 64 G HN 0.908 nan 8.290 nan 0.000 0.478 65 S N -0.956 114.782 115.700 0.063 0.000 2.596 65 S HA 0.717 5.185 4.470 -0.002 0.000 0.270 65 S C -1.038 173.638 174.600 0.127 0.000 1.155 65 S CA -0.823 57.421 58.200 0.073 0.000 0.827 65 S CB 2.442 65.659 63.200 0.029 0.000 1.130 65 S HN 0.805 nan 8.310 nan 0.000 0.467 66 K N 0.491 120.953 120.400 0.102 0.000 2.498 66 K HA 0.691 5.009 4.320 -0.002 0.000 0.254 66 K C -1.874 174.765 176.600 0.065 0.000 0.933 66 K CA -0.388 55.961 56.287 0.103 0.000 0.806 66 K CB 1.922 34.490 32.500 0.114 0.000 1.301 66 K HN 0.563 nan 8.250 nan 0.000 0.432 67 S N 2.463 118.196 115.700 0.055 0.000 2.653 67 S HA 0.556 5.025 4.470 -0.002 0.000 0.268 67 S C 0.049 174.665 174.600 0.027 0.000 1.153 67 S CA 0.535 58.755 58.200 0.034 0.000 1.036 67 S CB 0.608 63.826 63.200 0.029 0.000 1.103 67 S HN 1.216 nan 8.310 nan 0.000 0.466 68 G N 5.072 113.882 108.800 0.017 0.000 2.561 68 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.289 68 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.289 68 G C 0.083 174.988 174.900 0.008 0.000 1.169 68 G CA 0.362 45.467 45.100 0.009 0.000 0.980 68 G HN 0.747 nan 8.290 nan 0.000 0.550 69 N N 1.747 120.451 118.700 0.006 0.000 2.320 69 N HA 0.425 5.164 4.740 -0.002 0.000 0.237 69 N C -0.343 175.174 175.510 0.012 0.000 1.129 69 N CA 0.659 53.710 53.050 0.001 0.000 0.854 69 N CB 0.839 39.321 38.487 -0.008 0.000 1.083 69 N HN 0.411 nan 8.380 nan 0.000 0.504 70 S N -0.155 115.564 115.700 0.032 0.000 2.548 70 S HA 0.832 5.301 4.470 -0.002 0.000 0.286 70 S C -0.768 173.889 174.600 0.095 0.000 1.098 70 S CA -0.655 57.579 58.200 0.057 0.000 0.930 70 S CB 2.511 65.744 63.200 0.054 0.000 1.070 70 S HN 0.278 nan 8.310 nan 0.000 0.480 71 A N 1.466 124.381 122.820 0.157 0.000 2.454 71 A HA 0.909 5.227 4.320 -0.002 0.000 0.302 71 A C -0.815 176.996 177.584 0.379 0.000 1.079 71 A CA -0.645 51.551 52.037 0.264 0.000 0.731 71 A CB 1.690 20.870 19.000 0.299 0.000 1.299 71 A HN 0.601 nan 8.150 nan 0.000 0.413 72 S N -0.068 115.820 115.700 0.314 0.000 2.547 72 S HA 0.590 5.059 4.470 -0.002 0.000 0.281 72 S C -1.383 173.083 174.600 -0.224 0.000 1.118 72 S CA -0.392 57.867 58.200 0.098 0.000 0.947 72 S CB 1.452 64.655 63.200 0.006 0.000 1.053 72 S HN 0.906 nan 8.310 nan 0.000 0.482 73 L N 3.445 124.240 121.223 -0.713 0.000 2.287 73 L HA 0.584 4.922 4.340 -0.002 0.000 0.287 73 L C -1.245 175.298 176.870 -0.545 0.000 1.022 73 L CA 0.006 54.255 54.840 -0.985 0.000 0.814 73 L CB 0.867 41.892 42.059 -1.724 0.000 1.217 73 L HN 0.499 nan 8.230 nan 0.000 0.420 74 D N 6.737 126.907 120.400 -0.383 0.000 2.278 74 D HA 0.456 5.094 4.640 -0.002 0.000 0.245 74 D C -0.580 175.504 176.300 -0.361 0.000 1.052 74 D CA 0.048 53.865 54.000 -0.306 0.000 0.834 74 D CB 2.302 42.979 40.800 -0.205 0.000 1.194 74 D HN 0.442 nan 8.370 nan 0.000 0.481 75 I N 1.801 122.122 120.570 -0.414 0.000 2.439 75 I HA 0.109 4.277 4.170 -0.002 0.000 0.285 75 I C 0.430 176.317 176.117 -0.384 0.000 1.021 75 I CA -0.537 60.423 61.300 -0.565 0.000 1.091 75 I CB 1.670 39.220 38.000 -0.750 0.000 1.242 75 I HN 0.232 nan 8.210 nan 0.000 0.439 76 S N 3.438 118.945 115.700 -0.322 0.000 2.722 76 S HA 0.713 5.181 4.470 -0.002 0.000 0.292 76 S C 0.818 175.310 174.600 -0.180 0.000 1.135 76 S CA -0.124 57.953 58.200 -0.204 0.000 1.003 76 S CB 1.641 64.755 63.200 -0.143 0.000 1.067 76 S HN 1.126 nan 8.310 nan 0.000 0.546 77 G N 0.705 109.436 108.800 -0.115 0.000 2.386 77 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.295 77 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.295 77 G C -0.093 174.759 174.900 -0.079 0.000 0.979 77 G CA 0.139 45.192 45.100 -0.077 0.000 1.193 77 G HN 0.814 nan 8.290 nan 0.000 0.508 78 L N -0.352 120.818 121.223 -0.088 0.000 2.578 78 L HA 0.079 4.418 4.340 -0.002 0.000 0.279 78 L C 1.090 177.956 176.870 -0.006 0.000 1.227 78 L CA 0.802 55.602 54.840 -0.066 0.000 0.900 78 L CB 0.332 42.356 42.059 -0.059 0.000 1.144 78 L HN 0.492 nan 8.230 nan 0.000 0.496 79 Q N 0.941 120.760 119.800 0.032 0.000 2.348 79 Q HA 0.210 4.549 4.340 -0.002 0.000 0.271 79 Q C 0.960 177.017 176.000 0.095 0.000 1.067 79 Q CA -0.353 55.488 55.803 0.063 0.000 0.839 79 Q CB 2.120 30.906 28.738 0.080 0.000 1.354 79 Q HN 0.774 nan 8.270 nan 0.000 0.447 80 S N 0.853 116.606 115.700 0.088 0.000 2.392 80 S HA -0.266 4.202 4.470 -0.002 0.000 0.232 80 S C 1.409 176.094 174.600 0.142 0.000 1.041 80 S CA 1.933 60.196 58.200 0.105 0.000 1.026 80 S CB -0.289 62.961 63.200 0.083 0.000 0.845 80 S HN 0.815 nan 8.310 nan 0.000 0.465 81 E N 1.611 121.897 120.200 0.143 0.000 2.472 81 E HA -0.158 4.190 4.350 -0.002 0.000 0.200 81 E C 0.521 177.322 176.600 0.334 0.000 1.046 81 E CA 1.084 57.595 56.400 0.186 0.000 0.871 81 E CB -0.485 29.290 29.700 0.124 0.000 0.806 81 E HN 0.530 nan 8.360 nan 0.000 0.533 82 D N 1.559 122.139 120.400 0.299 0.000 2.277 82 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 82 D C 0.414 176.939 176.300 0.376 0.000 0.962 82 D CA 0.404 54.637 54.000 0.388 0.000 0.865 82 D CB -0.169 40.797 40.800 0.277 0.000 0.939 82 D HN 0.421 nan 8.370 nan 0.000 0.510 83 E N 0.597 120.966 120.200 0.282 0.000 2.406 83 E HA 0.263 4.611 4.350 -0.002 0.000 0.258 83 E C -0.519 176.219 176.600 0.229 0.000 1.043 83 E CA -0.247 56.296 56.400 0.238 0.000 0.929 83 E CB 0.252 30.067 29.700 0.192 0.000 0.969 83 E HN 0.129 nan 8.360 nan 0.000 0.462 84 A N 4.555 127.474 122.820 0.165 0.000 2.428 84 A HA 0.296 4.615 4.320 -0.002 0.000 0.304 84 A C -1.670 175.879 177.584 -0.059 0.000 1.085 84 A CA -0.916 51.079 52.037 -0.070 0.000 0.605 84 A CB 0.894 19.572 19.000 -0.537 0.000 1.393 84 A HN 0.601 nan 8.150 nan 0.000 0.541 85 D N 0.089 120.363 120.400 -0.211 0.000 2.177 85 D HA 0.627 5.265 4.640 -0.002 0.000 0.247 85 D C -1.483 174.585 176.300 -0.387 0.000 1.063 85 D CA 0.716 54.605 54.000 -0.186 0.000 0.867 85 D CB 0.990 41.696 40.800 -0.156 0.000 1.168 85 D HN 0.334 nan 8.370 nan 0.000 0.445 86 Y N 0.902 121.076 120.300 -0.210 0.000 2.446 86 Y HA 0.409 4.957 4.550 -0.003 0.000 0.345 86 Y C -0.590 175.229 175.900 -0.137 0.000 0.984 86 Y CA -0.814 57.280 58.100 -0.011 0.000 1.058 86 Y CB 1.378 39.925 38.460 0.144 0.000 1.220 86 Y HN 0.227 nan 8.280 nan 0.000 0.455 87 Y N 1.428 122.001 120.300 0.455 0.000 2.406 87 Y HA 0.512 5.060 4.550 -0.003 0.000 0.340 87 Y C 0.023 176.118 175.900 0.326 0.000 0.975 87 Y CA -1.448 56.864 58.100 0.354 0.000 1.056 87 Y CB 1.313 39.919 38.460 0.243 0.000 1.210 87 Y HN 0.776 nan 8.280 nan 0.000 0.448 88 c N 0.752 119.385 118.600 0.055 0.000 2.362 88 c HA 1.004 5.572 4.570 -0.002 0.000 0.363 88 c C 0.196 174.193 174.090 -0.155 0.000 1.220 88 c CA -0.699 55.260 56.329 -0.616 0.000 2.379 88 c CB 0.431 42.108 42.510 -1.389 0.000 2.351 88 c HN 1.023 nan 8.230 nan 0.000 0.582 89 A N 0.702 123.362 122.820 -0.265 0.000 2.547 89 A HA 0.957 5.276 4.320 -0.002 0.000 0.297 89 A C -0.663 176.621 177.584 -0.501 0.000 1.056 89 A CA 0.216 51.978 52.037 -0.457 0.000 0.688 89 A CB 1.122 19.906 19.000 -0.359 0.000 1.282 89 A HN 2.588 nan 8.150 nan 0.000 0.400 90 A N 1.427 123.784 122.820 -0.771 0.000 2.589 90 A HA 0.660 4.979 4.320 -0.002 0.000 0.296 90 A C -0.984 176.385 177.584 -0.357 0.000 1.062 90 A CA -0.367 51.445 52.037 -0.375 0.000 0.686 90 A CB 0.763 19.655 19.000 -0.179 0.000 1.282 90 A HN 1.655 nan 8.150 nan 0.000 0.404 91 W N 2.653 123.904 121.300 -0.081 0.000 2.170 91 W HA 0.381 5.043 4.660 0.003 0.000 0.336 91 W C -1.300 175.200 176.519 -0.032 0.000 1.283 91 W CA 0.573 57.962 57.345 0.073 0.000 1.224 91 W CB 0.902 30.478 29.460 0.193 0.000 1.132 91 W HN 0.725 nan 8.180 nan 0.000 0.571 92 D N 4.130 124.027 120.400 -0.840 0.000 2.440 92 D HA 0.039 4.677 4.640 -0.002 0.000 0.239 92 D C 0.698 176.511 176.300 -0.811 0.000 1.084 92 D CA -0.244 53.374 54.000 -0.637 0.000 0.843 92 D CB 1.116 41.638 40.800 -0.463 0.000 1.097 92 D HN 0.370 nan 8.370 nan 0.000 0.531 93 D N 1.671 121.843 120.400 -0.380 0.000 2.133 93 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 93 D C 1.449 177.658 176.300 -0.152 0.000 0.997 93 D CA 1.124 55.040 54.000 -0.141 0.000 0.840 93 D CB 0.250 41.056 40.800 0.011 0.000 0.947 93 D HN 0.311 nan 8.370 nan 0.000 0.452 94 S N -0.033 115.569 115.700 -0.164 0.000 2.547 94 S HA -0.042 4.427 4.470 -0.002 0.000 0.235 94 S C 0.156 174.665 174.600 -0.151 0.000 0.980 94 S CA 0.394 58.520 58.200 -0.123 0.000 0.941 94 S CB 0.121 63.259 63.200 -0.104 0.000 0.763 94 S HN 0.299 nan 8.310 nan 0.000 0.532 95 E N -1.353 118.221 120.200 -1.044 0.000 8.012 95 E HA -0.145 4.203 4.350 -0.002 0.000 0.496 95 E C -1.190 175.173 176.600 -0.394 0.000 1.016 95 E CA -0.077 56.042 56.400 -0.468 0.000 2.096 95 E CB -0.599 28.971 29.700 -0.217 0.000 0.958 95 E HN 0.229 nan 8.360 nan 0.000 0.262 96 F N 3.042 122.954 119.950 -0.064 0.000 2.411 96 F HA 0.447 4.973 4.527 -0.002 0.000 0.355 96 F C -0.283 175.382 175.800 -0.226 0.000 1.117 96 F CA -0.394 57.594 58.000 -0.020 0.000 1.139 96 F CB 0.468 39.494 39.000 0.045 0.000 1.120 96 F HN 0.226 nan 8.300 nan 0.000 0.493 97 L N 6.038 126.857 121.223 -0.674 0.000 2.334 97 L HA 0.458 4.797 4.340 -0.002 0.000 0.275 97 L C -1.036 175.382 176.870 -0.753 0.000 1.036 97 L CA -0.845 53.680 54.840 -0.525 0.000 0.807 97 L CB 1.390 43.249 42.059 -0.333 0.000 1.231 97 L HN 0.420 nan 8.230 nan 0.000 0.438 98 F N 0.077 119.882 119.950 -0.241 0.000 2.495 98 F HA 0.555 5.081 4.527 -0.003 0.000 0.327 98 F C 1.024 176.785 175.800 -0.064 0.000 1.103 98 F CA -0.517 57.381 58.000 -0.170 0.000 0.949 98 F CB 1.788 40.695 39.000 -0.154 0.000 1.142 98 F HN 0.479 nan 8.300 nan 0.000 0.457 99 G N 0.291 109.198 108.800 0.177 0.000 2.716 99 G HA2 0.232 4.190 3.960 -0.002 0.000 0.251 99 G HA3 0.232 4.190 3.960 -0.002 0.000 0.251 99 G C 0.929 175.977 174.900 0.248 0.000 1.224 99 G CA 0.111 45.294 45.100 0.139 0.000 0.891 99 G HN 0.769 nan 8.290 nan 0.000 0.561 100 T N -2.538 112.117 114.554 0.168 0.000 3.072 100 T HA 0.365 4.714 4.350 -0.002 0.000 0.266 100 T C 1.276 176.093 174.700 0.195 0.000 1.127 100 T CA 0.940 63.142 62.100 0.170 0.000 1.107 100 T CB -0.543 68.382 68.868 0.095 0.000 0.910 100 T HN 2.307 nan 8.240 nan 0.000 0.513 101 G N -0.052 108.821 108.800 0.121 0.000 2.895 101 G HA2 0.097 4.055 3.960 -0.002 0.000 0.686 101 G HA3 0.097 4.055 3.960 -0.002 0.000 0.686 101 G C -0.600 174.214 174.900 -0.143 0.000 1.108 101 G CA -0.577 44.360 45.100 -0.272 0.000 0.761 101 G HN 0.558 nan 8.290 nan 0.000 0.611 102 T N 2.367 116.822 114.554 -0.164 0.000 2.881 102 T HA 0.546 4.895 4.350 -0.002 0.000 0.290 102 T C 0.081 174.771 174.700 -0.016 0.000 1.000 102 T CA -0.696 61.383 62.100 -0.035 0.000 0.978 102 T CB 1.881 70.774 68.868 0.041 0.000 0.997 102 T HN 0.716 nan 8.240 nan 0.000 0.443 103 K N 3.598 123.986 120.400 -0.020 0.000 2.248 103 K HA 0.467 4.786 4.320 -0.002 0.000 0.281 103 K C -0.808 175.802 176.600 0.018 0.000 1.054 103 K CA -0.622 55.667 56.287 0.002 0.000 0.903 103 K CB 0.642 33.120 32.500 -0.036 0.000 1.077 103 K HN 0.533 nan 8.250 nan 0.000 0.474 104 L N 5.079 126.360 121.223 0.098 0.000 2.265 104 L HA 0.300 4.638 4.340 -0.002 0.000 0.289 104 L C -0.489 176.411 176.870 0.050 0.000 1.033 104 L CA -0.248 54.621 54.840 0.049 0.000 0.814 104 L CB 1.346 43.437 42.059 0.054 0.000 1.203 104 L HN 0.767 nan 8.230 nan 0.000 0.423 105 T N 2.881 117.427 114.554 -0.013 0.000 2.797 105 T HA 0.479 4.828 4.350 -0.002 0.000 0.279 105 T C -0.422 174.292 174.700 0.023 0.000 0.991 105 T CA -0.616 61.481 62.100 -0.004 0.000 0.979 105 T CB 1.544 70.344 68.868 -0.113 0.000 0.943 105 T HN 0.255 nan 8.240 nan 0.000 0.444 106 V N 6.492 126.454 119.914 0.080 0.000 2.339 106 V HA 0.267 4.386 4.120 -0.002 0.000 0.261 106 V C 0.697 176.882 176.094 0.152 0.000 1.058 106 V CA -0.770 61.584 62.300 0.089 0.000 0.897 106 V CB 0.101 31.981 31.823 0.094 0.000 1.052 106 V HN 0.850 nan 8.190 nan 0.000 0.480 107 L N 4.562 125.882 121.223 0.162 0.000 2.628 107 L HA 0.131 4.470 4.340 -0.002 0.000 0.274 107 L C 1.391 178.387 176.870 0.211 0.000 1.209 107 L CA 0.704 55.714 54.840 0.283 0.000 0.930 107 L CB -0.036 42.153 42.059 0.218 0.000 1.183 107 L HN 0.776 nan 8.230 nan 0.000 0.492 108 G N 3.177 112.109 108.800 0.221 0.000 3.342 108 G HA2 0.260 4.218 3.960 -0.002 0.000 0.252 108 G HA3 0.260 4.218 3.960 -0.002 0.000 0.252 108 G C 0.025 174.853 174.900 -0.120 0.000 1.011 108 G CA 0.026 45.154 45.100 0.047 0.000 0.869 108 G HN 0.685 nan 8.290 nan 0.000 0.514 109 Q N -0.758 118.870 119.800 -0.286 0.000 2.687 109 Q HA 0.485 4.824 4.340 -0.002 0.000 0.295 109 Q C -3.308 172.511 176.000 -0.301 0.000 0.920 109 Q CA -1.846 53.732 55.803 -0.375 0.000 0.766 109 Q CB 0.968 29.364 28.738 -0.571 0.000 1.467 109 Q HN -0.115 nan 8.270 nan 0.000 0.415 110 P HA 0.088 nan 4.420 nan 0.000 0.268 110 P C -1.011 176.355 177.300 0.110 0.000 1.205 110 P CA -0.096 62.999 63.100 -0.007 0.000 0.771 110 P CB 0.488 32.184 31.700 -0.007 0.000 0.858 111 K N 1.454 121.991 120.400 0.228 0.000 2.355 111 K HA 0.508 4.827 4.320 -0.002 0.000 0.270 111 K C -0.159 176.593 176.600 0.254 0.000 1.003 111 K CA -0.018 56.472 56.287 0.339 0.000 0.957 111 K CB 0.409 33.055 32.500 0.243 0.000 0.939 111 K HN 0.493 nan 8.250 nan 0.000 0.482 112 A N 1.215 124.225 122.820 0.315 0.000 2.459 112 A HA 0.588 4.907 4.320 -0.002 0.000 0.296 112 A C -1.009 176.691 177.584 0.194 0.000 1.039 112 A CA -0.791 51.371 52.037 0.208 0.000 0.698 112 A CB 1.501 20.599 19.000 0.162 0.000 1.261 112 A HN 0.704 nan 8.150 nan 0.000 0.405 113 A N 3.718 126.614 122.820 0.127 0.000 2.425 113 A HA 0.705 5.024 4.320 -0.002 0.000 0.249 113 A C -2.150 175.438 177.584 0.005 0.000 1.084 113 A CA -1.205 50.871 52.037 0.064 0.000 0.781 113 A CB -0.309 18.731 19.000 0.066 0.000 1.019 113 A HN 0.608 nan 8.150 nan 0.000 0.490 114 P HA 0.193 nan 4.420 nan 0.000 0.275 114 P C -0.432 176.860 177.300 -0.014 0.000 1.228 114 P CA -0.108 62.974 63.100 -0.030 0.000 0.786 114 P CB 1.074 32.610 31.700 -0.273 0.000 0.927 115 S N 0.665 116.384 115.700 0.032 0.000 2.508 115 S HA 0.452 4.920 4.470 -0.002 0.000 0.284 115 S C -0.012 174.579 174.600 -0.016 0.000 1.192 115 S CA -0.584 57.618 58.200 0.003 0.000 1.070 115 S CB 0.703 63.914 63.200 0.019 0.000 1.004 115 S HN 0.415 nan 8.310 nan 0.000 0.493 116 V N 1.536 121.417 119.914 -0.055 0.000 2.531 116 V HA 0.785 4.903 4.120 -0.002 0.000 0.301 116 V C -0.523 175.504 176.094 -0.112 0.000 1.034 116 V CA -0.453 61.795 62.300 -0.086 0.000 0.865 116 V CB 1.460 33.208 31.823 -0.125 0.000 0.995 116 V HN 0.692 nan 8.190 nan 0.000 0.424 117 T N 7.165 121.642 114.554 -0.128 0.000 2.809 117 T HA 0.643 4.992 4.350 -0.002 0.000 0.284 117 T C -0.784 173.741 174.700 -0.291 0.000 0.992 117 T CA -0.187 61.768 62.100 -0.242 0.000 0.957 117 T CB 1.296 70.009 68.868 -0.258 0.000 0.942 117 T HN 0.869 nan 8.240 nan 0.000 0.439 118 L N 4.456 125.485 121.223 -0.324 0.000 2.298 118 L HA 0.690 5.029 4.340 -0.002 0.000 0.284 118 L C -1.610 175.104 176.870 -0.260 0.000 1.013 118 L CA -0.642 54.083 54.840 -0.190 0.000 0.824 118 L CB 0.168 42.176 42.059 -0.084 0.000 1.221 118 L HN 0.477 nan 8.230 nan 0.000 0.418 119 F N 6.952 126.925 119.950 0.038 0.000 2.420 119 F HA 0.635 5.161 4.527 -0.003 0.000 0.342 119 F C -1.823 173.957 175.800 -0.033 0.000 1.113 119 F CA -1.723 56.285 58.000 0.013 0.000 1.059 119 F CB 1.083 40.085 39.000 0.003 0.000 1.128 119 F HN 0.445 nan 8.300 nan 0.000 0.475 120 P HA 0.268 nan 4.420 nan 0.000 0.278 120 P C -2.774 174.355 177.300 -0.285 0.000 1.266 120 P CA -1.953 61.041 63.100 -0.177 0.000 0.807 120 P CB 0.321 32.011 31.700 -0.018 0.000 1.094 121 P HA 0.008 nan 4.420 nan 0.000 0.265 121 P C 0.325 177.474 177.300 -0.250 0.000 1.193 121 P CA 0.469 63.285 63.100 -0.474 0.000 0.765 121 P CB 0.075 31.331 31.700 -0.741 0.000 0.823 122 S N 1.122 116.737 115.700 -0.141 0.000 2.614 122 S HA 0.145 4.614 4.470 -0.002 0.000 0.265 122 S C 1.317 175.890 174.600 -0.045 0.000 1.303 122 S CA -0.283 57.878 58.200 -0.065 0.000 1.000 122 S CB 0.614 63.777 63.200 -0.061 0.000 0.935 122 S HN 0.302 nan 8.310 nan 0.000 0.551 123 S N 0.875 116.573 115.700 -0.002 0.000 2.382 123 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 123 S C 1.773 176.374 174.600 0.000 0.000 1.027 123 S CA 1.485 59.695 58.200 0.017 0.000 0.991 123 S CB -0.541 62.679 63.200 0.033 0.000 0.823 123 S HN 0.831 nan 8.310 nan 0.000 0.469 124 E N 0.867 121.059 120.200 -0.013 0.000 2.051 124 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 124 E C 2.180 178.763 176.600 -0.027 0.000 0.991 124 E CA 1.213 57.602 56.400 -0.018 0.000 0.799 124 E CB -0.113 29.573 29.700 -0.024 0.000 0.748 124 E HN 0.567 nan 8.360 nan 0.000 0.449 125 E N 0.754 120.927 120.200 -0.046 0.000 2.077 125 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 125 E C 2.101 178.674 176.600 -0.046 0.000 0.989 125 E CA 0.774 57.139 56.400 -0.057 0.000 0.800 125 E CB -0.029 29.619 29.700 -0.087 0.000 0.746 125 E HN 0.217 nan 8.360 nan 0.000 0.452 126 L N 0.503 121.702 121.223 -0.039 0.000 2.083 126 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 126 L C 2.657 179.534 176.870 0.011 0.000 1.083 126 L CA 1.366 56.203 54.840 -0.005 0.000 0.752 126 L CB -0.370 41.709 42.059 0.033 0.000 0.899 126 L HN 0.246 nan 8.230 nan 0.000 0.433 127 Q N -0.514 119.291 119.800 0.007 0.000 2.291 127 Q HA -0.085 4.253 4.340 -0.002 0.000 0.205 127 Q C 1.920 177.920 176.000 0.001 0.000 0.970 127 Q CA 1.084 56.892 55.803 0.009 0.000 0.876 127 Q CB -0.053 28.690 28.738 0.008 0.000 0.935 127 Q HN 0.518 nan 8.270 nan 0.000 0.455 128 A N 1.026 123.841 122.820 -0.009 0.000 2.278 128 A HA 0.023 4.342 4.320 -0.002 0.000 0.212 128 A C 0.482 178.058 177.584 -0.012 0.000 1.213 128 A CA 0.236 52.264 52.037 -0.014 0.000 0.840 128 A CB -0.169 18.817 19.000 -0.024 0.000 0.866 128 A HN 0.487 nan 8.150 nan 0.000 0.489 129 N N -1.075 117.622 118.700 -0.004 0.000 2.754 129 N HA -0.161 4.577 4.740 -0.002 0.000 0.248 129 N C -0.437 175.069 175.510 -0.007 0.000 1.093 129 N CA 1.574 54.625 53.050 0.002 0.000 0.699 129 N CB -1.389 37.101 38.487 0.004 0.000 1.016 129 N HN 0.692 nan 8.380 nan 0.000 0.552 130 K N -0.843 119.544 120.400 -0.023 0.000 2.439 130 K HA 0.907 5.226 4.320 -0.002 0.000 0.260 130 K C -1.300 175.259 176.600 -0.069 0.000 1.032 130 K CA -0.475 55.786 56.287 -0.042 0.000 0.882 130 K CB 1.973 34.440 32.500 -0.054 0.000 1.420 130 K HN 0.158 nan 8.250 nan 0.000 0.455 131 A N 0.756 123.515 122.820 -0.102 0.000 2.491 131 A HA 0.589 4.907 4.320 -0.002 0.000 0.293 131 A C -1.395 176.065 177.584 -0.206 0.000 1.047 131 A CA -0.556 51.371 52.037 -0.183 0.000 0.735 131 A CB 1.687 20.581 19.000 -0.177 0.000 1.281 131 A HN 0.446 nan 8.150 nan 0.000 0.398 132 T N 2.666 117.080 114.554 -0.234 0.000 2.921 132 T HA 0.545 4.894 4.350 -0.002 0.000 0.297 132 T C -0.726 173.859 174.700 -0.192 0.000 1.013 132 T CA -0.327 61.665 62.100 -0.179 0.000 0.990 132 T CB 1.046 69.866 68.868 -0.080 0.000 1.023 132 T HN 0.521 nan 8.240 nan 0.000 0.447 133 L N 2.982 124.082 121.223 -0.204 0.000 2.289 133 L HA 0.654 4.992 4.340 -0.002 0.000 0.285 133 L C -0.509 176.439 176.870 0.130 0.000 1.049 133 L CA -0.962 53.824 54.840 -0.091 0.000 0.804 133 L CB 1.401 43.382 42.059 -0.130 0.000 1.195 133 L HN 0.362 nan 8.230 nan 0.000 0.428 134 V N 2.569 122.619 119.914 0.227 0.000 2.357 134 V HA 0.208 4.327 4.120 -0.002 0.000 0.284 134 V C -0.314 175.922 176.094 0.236 0.000 1.018 134 V CA -0.590 61.838 62.300 0.213 0.000 0.841 134 V CB 1.651 33.613 31.823 0.231 0.000 0.991 134 V HN 0.849 nan 8.190 nan 0.000 0.437 135 c N 7.787 126.473 118.600 0.143 0.000 2.239 135 c HA 0.637 5.206 4.570 -0.002 0.000 0.323 135 c C -0.123 173.947 174.090 -0.034 0.000 1.205 135 c CA -0.590 55.750 56.329 0.017 0.000 1.584 135 c CB -1.114 41.307 42.510 -0.148 0.000 2.201 135 c HN 0.841 nan 8.230 nan 0.000 0.475 136 L N 7.379 128.610 121.223 0.014 0.000 2.275 136 L HA 0.580 4.919 4.340 -0.002 0.000 0.288 136 L C -0.211 176.671 176.870 0.021 0.000 1.046 136 L CA -0.267 54.598 54.840 0.042 0.000 0.805 136 L CB 1.133 43.273 42.059 0.136 0.000 1.193 136 L HN 0.523 nan 8.230 nan 0.000 0.426 137 I N 2.829 123.435 120.570 0.060 0.000 2.389 137 I HA 0.422 4.591 4.170 -0.002 0.000 0.288 137 I C 0.040 176.321 176.117 0.272 0.000 0.999 137 I CA -0.104 61.253 61.300 0.095 0.000 1.129 137 I CB 1.699 39.707 38.000 0.014 0.000 1.288 137 I HN 0.656 nan 8.210 nan 0.000 0.444 138 S N 2.704 118.546 115.700 0.236 0.000 2.704 138 S HA 0.478 4.947 4.470 -0.002 0.000 0.296 138 S C -0.393 174.335 174.600 0.212 0.000 1.138 138 S CA -0.761 57.566 58.200 0.213 0.000 0.875 138 S CB 1.973 65.232 63.200 0.099 0.000 1.151 138 S HN 0.710 nan 8.310 nan 0.000 0.500 139 D N 0.259 120.696 120.400 0.061 0.000 2.708 139 D HA -0.145 4.493 4.640 -0.002 0.000 0.236 139 D C -0.457 175.904 176.300 0.103 0.000 1.146 139 D CA 1.309 55.330 54.000 0.035 0.000 0.662 139 D CB -1.744 39.084 40.800 0.045 0.000 1.059 139 D HN 0.581 nan 8.370 nan 0.000 0.428 140 F N -2.330 117.631 119.950 0.018 0.000 2.492 140 F HA 0.567 5.093 4.527 -0.001 0.000 0.327 140 F C 0.934 176.852 175.800 0.196 0.000 1.079 140 F CA -1.277 56.684 58.000 -0.066 0.000 0.967 140 F CB 0.992 39.727 39.000 -0.442 0.000 1.169 140 F HN -0.124 nan 8.300 nan 0.000 0.472 141 Y N 1.879 122.330 120.300 0.253 0.000 2.254 141 Y HA 0.364 4.913 4.550 -0.002 0.000 0.274 141 Y C -1.723 174.371 175.900 0.323 0.000 1.093 141 Y CA -0.584 57.680 58.100 0.274 0.000 1.105 141 Y CB -0.463 38.121 38.460 0.205 0.000 1.041 141 Y HN 0.357 nan 8.280 nan 0.000 0.489 142 P HA -0.022 nan 4.420 nan 0.000 0.258 142 P C -0.542 176.668 177.300 -0.150 0.000 1.172 142 P CA 0.923 63.714 63.100 -0.514 0.000 0.762 142 P CB 0.548 32.087 31.700 -0.268 0.000 0.764 143 G N 3.047 111.456 108.800 -0.651 0.000 3.197 143 G HA2 0.407 4.365 3.960 -0.002 0.000 0.257 143 G HA3 0.407 4.365 3.960 -0.002 0.000 0.257 143 G C -0.089 174.662 174.900 -0.249 0.000 0.835 143 G CA 0.052 44.588 45.100 -0.940 0.000 2.001 143 G HN 0.668 nan 8.290 nan 0.000 0.625 144 A N 0.425 123.300 122.820 0.091 0.000 2.456 144 A HA 0.693 5.012 4.320 -0.002 0.000 0.288 144 A C -0.567 177.044 177.584 0.045 0.000 1.042 144 A CA -0.379 51.678 52.037 0.034 0.000 0.738 144 A CB 1.317 20.283 19.000 -0.058 0.000 1.266 144 A HN 1.336 nan 8.150 nan 0.000 0.407 145 V N -0.852 119.042 119.914 -0.034 0.000 3.130 145 V HA 0.959 5.078 4.120 -0.002 0.000 0.310 145 V C -0.402 175.643 176.094 -0.082 0.000 1.158 145 V CA -0.681 61.544 62.300 -0.125 0.000 1.029 145 V CB 1.689 33.290 31.823 -0.371 0.000 1.057 145 V HN 0.767 nan 8.190 nan 0.000 0.436 146 T N 1.765 116.265 114.554 -0.089 0.000 2.812 146 T HA 0.698 5.047 4.350 -0.002 0.000 0.282 146 T C -0.646 174.004 174.700 -0.083 0.000 0.990 146 T CA -0.340 61.725 62.100 -0.058 0.000 0.960 146 T CB 1.488 70.329 68.868 -0.044 0.000 0.948 146 T HN 0.759 nan 8.240 nan 0.000 0.438 147 V N 2.461 122.338 119.914 -0.061 0.000 2.513 147 V HA 0.904 5.022 4.120 -0.002 0.000 0.299 147 V C -0.041 176.014 176.094 -0.064 0.000 1.035 147 V CA -0.808 61.426 62.300 -0.110 0.000 0.889 147 V CB 1.542 33.306 31.823 -0.099 0.000 0.988 147 V HN 1.073 nan 8.190 nan 0.000 0.440 148 A N 3.657 126.390 122.820 -0.144 0.000 2.414 148 A HA 0.878 5.196 4.320 -0.002 0.000 0.306 148 A C -1.816 175.700 177.584 -0.114 0.000 1.054 148 A CA -0.562 51.453 52.037 -0.037 0.000 0.724 148 A CB 1.203 20.190 19.000 -0.022 0.000 1.267 148 A HN 0.780 nan 8.150 nan 0.000 0.418 149 W N 0.931 122.246 121.300 0.024 0.000 2.689 149 W HA 0.683 5.341 4.660 -0.004 0.000 0.340 149 W C -0.040 176.501 176.519 0.038 0.000 1.060 149 W CA -0.263 57.110 57.345 0.047 0.000 1.218 149 W CB 2.181 31.685 29.460 0.073 0.000 1.410 149 W HN 0.575 nan 8.180 nan 0.000 0.528 150 K N 1.699 122.283 120.400 0.306 0.000 2.427 150 K HA 0.745 5.063 4.320 -0.002 0.000 0.252 150 K C -1.013 175.607 176.600 0.033 0.000 0.931 150 K CA -1.020 55.344 56.287 0.129 0.000 0.793 150 K CB 2.171 34.701 32.500 0.050 0.000 1.211 150 K HN 0.423 nan 8.250 nan 0.000 0.426 151 A N 3.282 125.984 122.820 -0.196 0.000 2.273 151 A HA 0.415 4.734 4.320 -0.002 0.000 0.320 151 A C -0.080 177.253 177.584 -0.420 0.000 1.358 151 A CA -0.144 51.446 52.037 -0.745 0.000 0.910 151 A CB -0.021 18.393 19.000 -0.976 0.000 1.159 151 A HN 0.919 nan 8.150 nan 0.000 0.526 152 D N 1.368 121.570 120.400 -0.329 0.000 4.637 152 D HA -0.201 4.438 4.640 -0.002 0.000 0.159 152 D C 1.020 177.280 176.300 -0.067 0.000 0.667 152 D CA 2.218 56.146 54.000 -0.121 0.000 1.315 152 D CB -1.113 39.661 40.800 -0.043 0.000 0.805 152 D HN 0.575 nan 8.370 nan 0.000 0.532 153 S N -0.554 115.118 115.700 -0.046 0.000 2.733 153 S HA 0.253 4.722 4.470 -0.002 0.000 0.247 153 S C -0.095 174.495 174.600 -0.017 0.000 1.043 153 S CA -0.074 58.112 58.200 -0.024 0.000 1.066 153 S CB 1.284 64.475 63.200 -0.014 0.000 1.045 153 S HN 0.306 nan 8.310 nan 0.000 0.586 154 S N 3.576 119.261 115.700 -0.025 0.000 2.578 154 S HA 0.512 4.980 4.470 -0.002 0.000 0.283 154 S C -2.736 171.866 174.600 0.002 0.000 1.195 154 S CA -1.123 57.072 58.200 -0.008 0.000 1.050 154 S CB 0.987 64.186 63.200 -0.003 0.000 1.012 154 S HN 0.062 nan 8.310 nan 0.000 0.511 155 P HA 0.328 nan 4.420 nan 0.000 0.275 155 P C -1.283 176.055 177.300 0.063 0.000 1.228 155 P CA -0.351 62.780 63.100 0.052 0.000 0.786 155 P CB 0.537 32.263 31.700 0.044 0.000 0.927 156 V N 4.186 124.165 119.914 0.108 0.000 2.488 156 V HA 0.248 4.367 4.120 -0.002 0.000 0.293 156 V C 0.634 176.798 176.094 0.116 0.000 1.027 156 V CA -0.272 62.090 62.300 0.102 0.000 0.862 156 V CB 1.667 33.559 31.823 0.115 0.000 1.008 156 V HN 0.510 nan 8.190 nan 0.000 0.428 157 K N 2.297 122.744 120.400 0.079 0.000 2.358 157 K HA 0.457 4.776 4.320 -0.002 0.000 0.200 157 K C 0.687 177.312 176.600 0.041 0.000 1.030 157 K CA 0.140 56.471 56.287 0.075 0.000 1.097 157 K CB 1.350 33.891 32.500 0.067 0.000 0.862 157 K HN 0.731 nan 8.250 nan 0.000 0.534 158 A N 0.618 123.452 122.820 0.025 0.000 2.331 158 A HA 0.521 4.840 4.320 -0.002 0.000 0.283 158 A C 0.882 178.447 177.584 -0.031 0.000 1.142 158 A CA 0.365 52.406 52.037 0.006 0.000 0.812 158 A CB 0.122 19.132 19.000 0.016 0.000 1.074 158 A HN 0.396 nan 8.150 nan 0.000 0.497 159 G N 0.897 109.675 108.800 -0.036 0.000 2.198 159 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.257 159 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.257 159 G C -0.057 174.772 174.900 -0.117 0.000 1.042 159 G CA 0.246 45.304 45.100 -0.070 0.000 0.791 159 G HN 1.322 nan 8.290 nan 0.000 0.502 160 V N 0.307 120.176 119.914 -0.076 0.000 2.513 160 V HA 0.727 4.846 4.120 -0.002 0.000 0.299 160 V C -0.266 175.856 176.094 0.047 0.000 1.035 160 V CA -0.795 61.465 62.300 -0.068 0.000 0.889 160 V CB 1.917 33.732 31.823 -0.013 0.000 0.988 160 V HN 0.304 nan 8.190 nan 0.000 0.440 161 E N 2.204 122.475 120.200 0.118 0.000 2.263 161 E HA 0.534 4.882 4.350 -0.002 0.000 0.268 161 E C -1.085 175.667 176.600 0.254 0.000 0.884 161 E CA -0.407 56.096 56.400 0.171 0.000 0.766 161 E CB 2.469 32.263 29.700 0.157 0.000 1.196 161 E HN 0.643 nan 8.360 nan 0.000 0.416 162 T N 1.383 116.056 114.554 0.199 0.000 2.876 162 T HA 0.454 4.803 4.350 -0.002 0.000 0.289 162 T C 0.005 174.800 174.700 0.158 0.000 1.014 162 T CA -0.729 61.479 62.100 0.180 0.000 0.986 162 T CB 1.544 70.503 68.868 0.152 0.000 1.021 162 T HN 0.491 nan 8.240 nan 0.000 0.458 163 T N 0.036 114.683 114.554 0.155 0.000 2.918 163 T HA 0.499 4.848 4.350 -0.002 0.000 0.283 163 T C 0.254 175.035 174.700 0.135 0.000 1.001 163 T CA -0.709 61.480 62.100 0.148 0.000 1.041 163 T CB 0.673 69.639 68.868 0.162 0.000 1.028 163 T HN 0.411 nan 8.240 nan 0.000 0.511 164 T N 4.320 118.950 114.554 0.127 0.000 2.901 164 T HA 0.340 4.688 4.350 -0.002 0.000 0.301 164 T C -2.192 172.605 174.700 0.162 0.000 1.012 164 T CA -0.528 61.648 62.100 0.126 0.000 1.135 164 T CB 0.257 69.191 68.868 0.110 0.000 0.936 164 T HN 0.530 nan 8.240 nan 0.000 0.539 165 P HA 0.199 nan 4.420 nan 0.000 0.267 165 P C -0.674 176.815 177.300 0.314 0.000 1.200 165 P CA -0.160 63.104 63.100 0.274 0.000 0.772 165 P CB 0.487 32.349 31.700 0.271 0.000 0.855 166 S N 0.990 116.891 115.700 0.334 0.000 2.579 166 S HA 0.480 4.948 4.470 -0.002 0.000 0.272 166 S C -0.888 173.714 174.600 0.003 0.000 1.141 166 S CA -1.114 57.226 58.200 0.234 0.000 0.843 166 S CB 1.229 64.504 63.200 0.125 0.000 1.122 166 S HN 0.035 nan 8.310 nan 0.000 0.468 167 K N 2.492 122.763 120.400 -0.214 0.000 2.451 167 K HA 0.144 4.463 4.320 -0.002 0.000 0.280 167 K C 0.637 177.118 176.600 -0.197 0.000 1.020 167 K CA 0.198 56.259 56.287 -0.377 0.000 1.008 167 K CB 0.346 32.649 32.500 -0.328 0.000 0.917 167 K HN 0.863 nan 8.250 nan 0.000 0.478 168 Q N 0.594 120.271 119.800 -0.205 0.000 2.169 168 Q HA 0.316 4.655 4.340 -0.002 0.000 0.234 168 Q C 0.704 176.640 176.000 -0.106 0.000 0.980 168 Q CA -0.769 54.965 55.803 -0.115 0.000 0.941 168 Q CB 0.596 29.279 28.738 -0.093 0.000 1.199 168 Q HN 0.316 nan 8.270 nan 0.000 0.496 169 S N 0.554 116.213 115.700 -0.068 0.000 2.387 169 S HA -0.213 4.256 4.470 -0.002 0.000 0.230 169 S C 1.262 175.822 174.600 -0.066 0.000 1.035 169 S CA 1.884 60.049 58.200 -0.058 0.000 1.014 169 S CB -0.737 62.440 63.200 -0.037 0.000 0.836 169 S HN 0.824 nan 8.310 nan 0.000 0.466 170 N N 0.344 119.001 118.700 -0.071 0.000 2.362 170 N HA 0.068 4.807 4.740 -0.002 0.000 0.204 170 N C 0.332 175.783 175.510 -0.098 0.000 1.166 170 N CA 0.335 53.342 53.050 -0.071 0.000 0.831 170 N CB -0.144 38.309 38.487 -0.056 0.000 1.008 170 N HN 0.168 nan 8.380 nan 0.000 0.472 171 N N -0.092 118.531 118.700 -0.129 0.000 2.863 171 N HA -0.187 4.552 4.740 -0.002 0.000 0.245 171 N C -0.978 174.402 175.510 -0.218 0.000 1.001 171 N CA 1.157 54.103 53.050 -0.173 0.000 0.901 171 N CB -0.673 37.735 38.487 -0.132 0.000 1.124 171 N HN 0.499 nan 8.380 nan 0.000 0.582 172 K N -0.932 119.356 120.400 -0.187 0.000 2.399 172 K HA 0.373 4.692 4.320 -0.002 0.000 0.247 172 K C -0.299 176.104 176.600 -0.328 0.000 1.036 172 K CA -0.424 55.777 56.287 -0.144 0.000 0.977 172 K CB 0.451 32.908 32.500 -0.072 0.000 1.272 172 K HN 0.031 nan 8.250 nan 0.000 0.501 173 Y N -0.544 119.508 120.300 -0.414 0.000 2.457 173 Y HA 0.526 5.075 4.550 -0.002 0.000 0.333 173 Y C -0.067 175.290 175.900 -0.905 0.000 1.119 173 Y CA -0.633 57.053 58.100 -0.690 0.000 1.143 173 Y CB 2.067 39.959 38.460 -0.947 0.000 1.230 173 Y HN 0.578 nan 8.280 nan 0.000 0.469 174 A N 1.043 123.711 122.820 -0.254 0.000 2.498 174 A HA 0.977 5.296 4.320 -0.002 0.000 0.298 174 A C -1.467 176.266 177.584 0.249 0.000 1.075 174 A CA -0.217 51.849 52.037 0.049 0.000 0.714 174 A CB 1.406 20.435 19.000 0.048 0.000 1.299 174 A HN 0.979 nan 8.150 nan 0.000 0.407 175 A N 0.173 123.201 122.820 0.346 0.000 2.602 175 A HA 0.956 5.274 4.320 -0.002 0.000 0.290 175 A C -0.398 177.268 177.584 0.137 0.000 1.114 175 A CA 0.130 52.318 52.037 0.252 0.000 0.683 175 A CB 1.148 20.331 19.000 0.305 0.000 1.281 175 A HN 2.393 nan 8.150 nan 0.000 0.416 176 S N -0.505 115.239 115.700 0.074 0.000 2.564 176 S HA 0.870 5.339 4.470 -0.002 0.000 0.274 176 S C -0.690 173.852 174.600 -0.098 0.000 1.124 176 S CA -0.361 57.809 58.200 -0.052 0.000 0.869 176 S CB 1.676 64.815 63.200 -0.102 0.000 1.105 176 S HN 1.659 nan 8.310 nan 0.000 0.472 177 S N 0.353 115.937 115.700 -0.193 0.000 2.541 177 S HA 0.763 5.231 4.470 -0.002 0.000 0.280 177 S C -2.126 172.414 174.600 -0.100 0.000 1.112 177 S CA -0.548 57.659 58.200 0.012 0.000 0.925 177 S CB 0.759 64.122 63.200 0.271 0.000 1.067 177 S HN 0.626 nan 8.310 nan 0.000 0.479 178 Y N 2.264 122.711 120.300 0.245 0.000 2.409 178 Y HA 0.684 5.232 4.550 -0.003 0.000 0.343 178 Y C -0.499 175.209 175.900 -0.319 0.000 0.973 178 Y CA -0.958 57.158 58.100 0.027 0.000 1.064 178 Y CB 1.698 40.148 38.460 -0.017 0.000 1.207 178 Y HN 0.499 nan 8.280 nan 0.000 0.452 179 L N 2.591 123.503 121.223 -0.519 0.000 2.342 179 L HA 0.607 4.946 4.340 -0.002 0.000 0.276 179 L C -0.827 175.784 176.870 -0.433 0.000 0.997 179 L CA -0.338 54.006 54.840 -0.827 0.000 0.838 179 L CB 1.331 42.405 42.059 -1.643 0.000 1.224 179 L HN 0.519 nan 8.230 nan 0.000 0.416 180 S N 6.194 121.730 115.700 -0.274 0.000 2.452 180 S HA 0.724 5.193 4.470 -0.002 0.000 0.284 180 S C -0.206 174.299 174.600 -0.159 0.000 1.171 180 S CA -0.402 57.688 58.200 -0.185 0.000 1.064 180 S CB 0.324 63.450 63.200 -0.123 0.000 0.967 180 S HN 0.559 nan 8.310 nan 0.000 0.484 181 L N 1.917 123.050 121.223 -0.149 0.000 2.257 181 L HA 0.657 4.995 4.340 -0.002 0.000 0.257 181 L C 0.559 177.416 176.870 -0.022 0.000 1.033 181 L CA -1.142 53.655 54.840 -0.072 0.000 0.835 181 L CB 1.753 43.754 42.059 -0.096 0.000 1.398 181 L HN 0.541 nan 8.230 nan 0.000 0.429 182 T N -3.874 110.707 114.554 0.044 0.000 2.934 182 T HA 0.349 4.697 4.350 -0.002 0.000 0.283 182 T C -2.230 172.532 174.700 0.104 0.000 1.005 182 T CA -1.893 60.239 62.100 0.053 0.000 1.041 182 T CB 1.725 70.631 68.868 0.063 0.000 1.042 182 T HN 0.265 nan 8.240 nan 0.000 0.505 183 P HA -0.063 nan 4.420 nan 0.000 0.218 183 P C 1.131 178.549 177.300 0.196 0.000 1.148 183 P CA 0.914 64.111 63.100 0.162 0.000 0.822 183 P CB 0.105 31.870 31.700 0.109 0.000 0.784 184 E N -0.318 119.962 120.200 0.132 0.000 2.031 184 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 184 E C 2.149 178.836 176.600 0.146 0.000 0.994 184 E CA 1.330 57.795 56.400 0.108 0.000 0.800 184 E CB -0.967 28.777 29.700 0.073 0.000 0.752 184 E HN 0.365 nan 8.360 nan 0.000 0.447 185 Q N -0.383 119.535 119.800 0.196 0.000 2.061 185 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 185 Q C 2.064 178.342 176.000 0.464 0.000 0.984 185 Q CA 1.426 57.422 55.803 0.322 0.000 0.846 185 Q CB -0.458 28.477 28.738 0.329 0.000 0.902 185 Q HN 0.510 nan 8.270 nan 0.000 0.421 186 W N 1.951 123.346 121.300 0.158 0.000 2.335 186 W HA -0.243 4.415 4.660 -0.003 0.000 0.311 186 W C 1.378 178.019 176.519 0.204 0.000 1.213 186 W CA 1.348 58.770 57.345 0.129 0.000 1.274 186 W CB -0.005 29.450 29.460 -0.008 0.000 1.148 186 W HN 0.062 nan 8.180 nan 0.000 0.498 187 K N 0.340 120.730 120.400 -0.017 0.000 2.148 187 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 187 K C 2.292 178.816 176.600 -0.127 0.000 1.050 187 K CA 1.810 57.994 56.287 -0.171 0.000 0.942 187 K CB -0.282 32.204 32.500 -0.024 0.000 0.724 187 K HN 0.146 nan 8.250 nan 0.000 0.446 188 S N 0.036 115.709 115.700 -0.045 0.000 2.414 188 S HA -0.060 4.409 4.470 -0.002 0.000 0.227 188 S C 0.861 175.342 174.600 -0.199 0.000 1.022 188 S CA 0.261 58.388 58.200 -0.122 0.000 0.958 188 S CB -0.334 62.775 63.200 -0.151 0.000 0.797 188 S HN 0.193 nan 8.310 nan 0.000 0.493 189 H N 1.514 120.561 119.070 -0.038 0.000 2.562 189 H HA 0.271 4.825 4.556 -0.003 0.000 0.352 189 H C 1.168 176.409 175.328 -0.145 0.000 1.125 189 H CA 0.021 56.005 56.048 -0.106 0.000 1.379 189 H CB 1.291 30.926 29.762 -0.213 0.000 1.464 189 H HN 0.255 nan 8.280 nan 0.000 0.563 190 K N 1.595 121.990 120.400 -0.009 0.000 2.097 190 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 190 K C -0.031 176.547 176.600 -0.037 0.000 1.049 190 K CA 1.164 57.426 56.287 -0.041 0.000 0.933 190 K CB 0.293 32.775 32.500 -0.030 0.000 0.717 190 K HN 0.663 nan 8.250 nan 0.000 0.442 191 S N -2.490 113.195 115.700 -0.025 0.000 2.633 191 S HA 0.339 4.808 4.470 -0.002 0.000 0.271 191 S C -1.647 172.964 174.600 0.018 0.000 1.112 191 S CA -1.153 57.077 58.200 0.050 0.000 0.828 191 S CB 0.546 63.778 63.200 0.053 0.000 1.086 191 S HN 0.097 nan 8.310 nan 0.000 0.461 192 Y N 0.139 120.539 120.300 0.168 0.000 2.536 192 Y HA 0.793 5.342 4.550 -0.002 0.000 0.347 192 Y C 0.217 176.243 175.900 0.211 0.000 1.000 192 Y CA -0.391 57.840 58.100 0.217 0.000 1.051 192 Y CB 2.816 41.488 38.460 0.354 0.000 1.259 192 Y HN 0.899 nan 8.280 nan 0.000 0.468 193 S N 0.754 116.660 115.700 0.342 0.000 2.548 193 S HA 0.503 4.971 4.470 -0.002 0.000 0.286 193 S C -1.644 172.937 174.600 -0.032 0.000 1.098 193 S CA -0.690 57.594 58.200 0.141 0.000 0.930 193 S CB 1.795 65.022 63.200 0.044 0.000 1.070 193 S HN 0.731 nan 8.310 nan 0.000 0.480 194 c N 3.046 121.455 118.600 -0.318 0.000 2.319 194 c HA 0.595 5.163 4.570 -0.002 0.000 0.323 194 c C -0.825 173.000 174.090 -0.440 0.000 1.277 194 c CA -0.295 55.567 56.329 -0.779 0.000 1.517 194 c CB -0.324 41.604 42.510 -0.970 0.000 2.206 194 c HN 0.890 nan 8.230 nan 0.000 0.486 195 Q N 4.315 123.878 119.800 -0.395 0.000 2.348 195 Q HA 0.548 4.887 4.340 -0.002 0.000 0.265 195 Q C -0.544 175.314 176.000 -0.238 0.000 0.998 195 Q CA -0.468 55.193 55.803 -0.238 0.000 0.831 195 Q CB 2.065 30.713 28.738 -0.150 0.000 1.251 195 Q HN 0.766 nan 8.270 nan 0.000 0.456 196 V N 0.098 119.888 119.914 -0.207 0.000 2.357 196 V HA 0.591 4.710 4.120 -0.002 0.000 0.284 196 V C -0.335 175.674 176.094 -0.142 0.000 1.018 196 V CA -0.393 61.789 62.300 -0.197 0.000 0.841 196 V CB 1.583 33.262 31.823 -0.241 0.000 0.991 196 V HN 0.600 nan 8.190 nan 0.000 0.437 197 T N 6.067 120.552 114.554 -0.115 0.000 2.767 197 T HA 0.490 4.839 4.350 -0.002 0.000 0.288 197 T C -0.646 174.027 174.700 -0.045 0.000 0.963 197 T CA 0.016 62.072 62.100 -0.073 0.000 1.019 197 T CB 0.134 68.963 68.868 -0.066 0.000 0.923 197 T HN 0.951 nan 8.240 nan 0.000 0.468 198 H N 2.761 121.745 119.070 -0.143 0.000 2.966 198 H HA 0.124 4.679 4.556 -0.002 0.000 0.347 198 H C -0.607 174.673 175.328 -0.080 0.000 1.048 198 H CA -0.404 55.559 56.048 -0.143 0.000 1.295 198 H CB 1.108 30.749 29.762 -0.202 0.000 1.744 198 H HN 0.619 nan 8.280 nan 0.000 0.513 199 E N 3.223 123.129 120.200 -0.490 0.000 2.183 199 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 199 E C 0.745 177.270 176.600 -0.124 0.000 1.364 199 E CA 1.224 57.435 56.400 -0.314 0.000 0.700 199 E CB -1.693 27.806 29.700 -0.335 0.000 1.106 199 E HN 1.068 nan 8.360 nan 0.000 0.347 200 G N -0.239 108.503 108.800 -0.097 0.000 2.246 200 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.273 200 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.273 200 G C 0.068 174.948 174.900 -0.032 0.000 1.055 200 G CA 0.640 45.707 45.100 -0.055 0.000 0.851 200 G HN 0.520 nan 8.290 nan 0.000 0.500 201 S N -1.658 114.025 115.700 -0.028 0.000 2.552 201 S HA 0.769 5.237 4.470 -0.002 0.000 0.272 201 S C -0.484 174.103 174.600 -0.022 0.000 1.150 201 S CA -0.113 58.079 58.200 -0.014 0.000 0.849 201 S CB 2.201 65.407 63.200 0.010 0.000 1.113 201 S HN 0.627 nan 8.310 nan 0.000 0.458 202 T N 1.831 116.366 114.554 -0.031 0.000 2.881 202 T HA 0.531 4.880 4.350 -0.002 0.000 0.291 202 T C -1.006 173.661 174.700 -0.056 0.000 0.990 202 T CA -0.423 61.646 62.100 -0.051 0.000 0.976 202 T CB 1.303 70.140 68.868 -0.052 0.000 0.970 202 T HN 0.342 nan 8.240 nan 0.000 0.438 203 V N 3.496 123.364 119.914 -0.077 0.000 2.370 203 V HA 0.474 4.592 4.120 -0.002 0.000 0.283 203 V C 0.115 176.146 176.094 -0.105 0.000 1.023 203 V CA -0.672 61.580 62.300 -0.080 0.000 0.857 203 V CB 1.469 33.241 31.823 -0.086 0.000 0.985 203 V HN 0.833 nan 8.190 nan 0.000 0.443 204 E N 4.560 124.706 120.200 -0.089 0.000 2.187 204 E HA 0.469 4.818 4.350 -0.002 0.000 0.268 204 E C -1.076 175.471 176.600 -0.088 0.000 0.896 204 E CA -0.836 55.503 56.400 -0.102 0.000 0.766 204 E CB 1.365 31.018 29.700 -0.078 0.000 1.142 204 E HN 0.439 nan 8.360 nan 0.000 0.408 205 K N 2.050 122.384 120.400 -0.110 0.000 2.203 205 K HA 0.522 4.840 4.320 -0.002 0.000 0.251 205 K C -0.860 175.715 176.600 -0.041 0.000 0.944 205 K CA -0.687 55.551 56.287 -0.081 0.000 0.829 205 K CB 2.186 34.619 32.500 -0.112 0.000 1.125 205 K HN 0.500 nan 8.250 nan 0.000 0.430 206 T N 0.558 115.114 114.554 0.004 0.000 2.909 206 T HA 0.535 4.884 4.350 -0.002 0.000 0.299 206 T C -0.825 173.940 174.700 0.108 0.000 1.073 206 T CA -0.741 61.399 62.100 0.068 0.000 0.999 206 T CB 1.706 70.606 68.868 0.054 0.000 1.098 206 T HN 0.406 nan 8.240 nan 0.000 0.477 207 V N -0.784 119.253 119.914 0.205 0.000 3.078 207 V HA 1.078 5.197 4.120 -0.002 0.000 0.311 207 V C -0.951 175.339 176.094 0.325 0.000 1.138 207 V CA -1.294 61.163 62.300 0.263 0.000 1.007 207 V CB 1.568 33.588 31.823 0.328 0.000 1.045 207 V HN 1.193 nan 8.190 nan 0.000 0.432 208 A N 2.398 125.377 122.820 0.266 0.000 2.449 208 A HA 0.929 5.248 4.320 -0.002 0.000 0.302 208 A C -2.150 175.395 177.584 -0.066 0.000 1.048 208 A CA -1.724 50.355 52.037 0.069 0.000 0.708 208 A CB 1.656 20.668 19.000 0.020 0.000 1.274 208 A HN 0.643 nan 8.150 nan 0.000 0.410 209 P HA -0.172 nan 4.420 nan 0.000 0.218 209 P C 1.067 178.293 177.300 -0.123 0.000 1.152 209 P CA 2.224 64.892 63.100 -0.720 0.000 0.857 209 P CB -0.203 30.972 31.700 -0.875 0.000 0.787 210 T N 0.000 114.502 114.554 -0.086 0.000 3.816 210 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 210 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 210 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658