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 3kj6_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLSWFQQKP GKSPKTLIYR DATA SEQUENCE ANRLVDGVPS RFIGTGSGQD YSLTISSLDY ADMGIYYcLQ YDEFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 1.318 121.905 120.570 0.029 0.000 2.649 2 I HA 0.183 4.353 4.170 -0.000 0.000 0.275 2 I C -1.070 175.068 176.117 0.036 0.000 1.180 2 I CA -0.442 60.875 61.300 0.027 0.000 1.049 2 I CB 0.497 38.508 38.000 0.018 0.000 1.234 2 I HN -0.063 nan 8.210 nan 0.000 0.506 3 K N 6.647 127.072 120.400 0.041 0.000 2.469 3 K HA 0.252 4.572 4.320 -0.000 0.000 0.274 3 K C -0.533 176.098 176.600 0.050 0.000 0.983 3 K CA 0.401 56.718 56.287 0.049 0.000 0.974 3 K CB 0.685 33.214 32.500 0.047 0.000 0.913 3 K HN 0.648 nan 8.250 nan 0.000 0.493 4 M N 2.180 121.816 119.600 0.060 0.000 2.073 4 M HA 0.051 4.531 4.480 -0.000 0.000 0.261 4 M C -0.021 176.320 176.300 0.069 0.000 0.928 4 M CA -0.412 54.922 55.300 0.058 0.000 1.006 4 M CB 1.852 34.475 32.600 0.039 0.000 1.893 4 M HN 0.571 nan 8.290 nan 0.000 0.440 5 T N 1.547 116.143 114.554 0.069 0.000 2.766 5 T HA 0.263 4.613 4.350 -0.000 0.000 0.295 5 T C -0.328 174.423 174.700 0.084 0.000 1.024 5 T CA 0.403 62.547 62.100 0.073 0.000 1.018 5 T CB 0.934 69.841 68.868 0.065 0.000 1.002 5 T HN 0.770 nan 8.240 nan 0.000 0.532 6 Q N 1.717 121.569 119.800 0.087 0.000 3.737 6 Q HA 0.297 4.636 4.340 -0.000 0.000 0.182 6 Q C -1.332 174.725 176.000 0.095 0.000 0.855 6 Q CA -0.292 55.577 55.803 0.111 0.000 0.781 6 Q CB 0.709 29.509 28.738 0.104 0.000 1.464 6 Q HN 0.662 nan 8.270 nan 0.000 0.462 7 S N 2.930 118.686 115.700 0.093 0.000 2.554 7 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 7 S C -2.161 172.478 174.600 0.065 0.000 1.242 7 S CA -1.213 57.028 58.200 0.068 0.000 1.051 7 S CB 0.893 64.126 63.200 0.056 0.000 0.986 7 S HN 0.500 nan 8.310 nan 0.000 0.502 8 P HA 0.255 nan 4.420 nan 0.000 0.297 8 P C 0.217 177.536 177.300 0.032 0.000 1.303 8 P CA -0.362 62.760 63.100 0.035 0.000 0.753 8 P CB 0.886 32.603 31.700 0.028 0.000 1.281 9 S N -1.782 113.935 115.700 0.027 0.000 2.566 9 S HA 0.158 4.628 4.470 -0.000 0.000 0.234 9 S C 0.677 175.284 174.600 0.012 0.000 1.075 9 S CA 0.190 58.400 58.200 0.017 0.000 0.926 9 S CB -0.240 62.974 63.200 0.023 0.000 0.811 9 S HN 0.527 nan 8.310 nan 0.000 0.518 10 S N 0.862 116.580 115.700 0.029 0.000 2.600 10 S HA 0.752 5.222 4.470 -0.000 0.000 0.300 10 S C -0.861 173.770 174.600 0.051 0.000 1.087 10 S CA -0.653 57.569 58.200 0.038 0.000 0.965 10 S CB 1.860 65.104 63.200 0.073 0.000 1.089 10 S HN 0.521 nan 8.310 nan 0.000 0.496 11 M N 2.532 122.151 119.600 0.032 0.000 2.319 11 M HA 0.345 4.825 4.480 -0.000 0.000 0.265 11 M C -2.543 173.755 176.300 -0.004 0.000 1.038 11 M CA -0.325 55.005 55.300 0.050 0.000 0.946 11 M CB 1.056 33.666 32.600 0.015 0.000 1.984 11 M HN 0.773 nan 8.290 nan 0.000 0.482 12 Y N 2.931 123.267 120.300 0.060 0.000 2.342 12 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 12 Y C 0.097 176.034 175.900 0.062 0.000 0.965 12 Y CA -0.098 58.053 58.100 0.085 0.000 1.159 12 Y CB 1.716 40.240 38.460 0.108 0.000 1.157 12 Y HN 0.722 nan 8.280 nan 0.000 0.486 13 A N 1.985 124.893 122.820 0.147 0.000 2.430 13 A HA 0.861 5.181 4.320 -0.000 0.000 0.300 13 A C -0.732 176.903 177.584 0.085 0.000 1.124 13 A CA -0.737 51.355 52.037 0.091 0.000 0.766 13 A CB 1.084 20.100 19.000 0.027 0.000 1.328 13 A HN 0.608 nan 8.150 nan 0.000 0.424 14 S N 0.029 115.759 115.700 0.051 0.000 2.578 14 S HA 0.656 5.125 4.470 -0.000 0.000 0.301 14 S C -0.466 174.139 174.600 0.009 0.000 1.091 14 S CA -0.694 57.526 58.200 0.034 0.000 1.032 14 S CB 0.803 64.019 63.200 0.027 0.000 1.064 14 S HN 0.601 nan 8.310 nan 0.000 0.508 15 L N 2.469 123.697 121.223 0.009 0.000 2.615 15 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 15 L C 1.657 178.520 176.870 -0.012 0.000 1.237 15 L CA 2.385 57.228 54.840 0.004 0.000 0.905 15 L CB -0.752 41.321 42.059 0.023 0.000 1.149 15 L HN 1.251 nan 8.230 nan 0.000 0.499 16 G N 1.262 110.045 108.800 -0.030 0.000 2.317 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 16 G C 0.437 175.308 174.900 -0.048 0.000 1.042 16 G CA -0.216 44.861 45.100 -0.038 0.000 0.623 16 G HN 0.496 nan 8.290 nan 0.000 0.509 17 E N 1.426 121.601 120.200 -0.041 0.000 2.349 17 E HA 0.395 4.745 4.350 -0.000 0.000 0.265 17 E C 0.884 177.443 176.600 -0.068 0.000 1.064 17 E CA -0.491 55.882 56.400 -0.045 0.000 0.886 17 E CB 0.681 30.366 29.700 -0.026 0.000 1.036 17 E HN 0.731 nan 8.360 nan 0.000 0.413 18 R N 0.421 120.877 120.500 -0.073 0.000 2.216 18 R HA 0.339 4.679 4.340 -0.000 0.000 0.332 18 R C 0.101 176.343 176.300 -0.095 0.000 1.056 18 R CA -0.560 55.480 56.100 -0.100 0.000 0.901 18 R CB 0.552 30.794 30.300 -0.097 0.000 1.039 18 R HN 0.190 nan 8.270 nan 0.000 0.456 19 V N 2.614 122.454 119.914 -0.122 0.000 2.567 19 V HA 0.464 4.584 4.120 -0.000 0.000 0.289 19 V C -0.726 175.277 176.094 -0.152 0.000 1.049 19 V CA 0.144 62.372 62.300 -0.120 0.000 0.969 19 V CB 1.729 33.474 31.823 -0.130 0.000 0.995 19 V HN 0.936 nan 8.190 nan 0.000 0.471 20 T N 8.268 122.745 114.554 -0.128 0.000 2.879 20 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 20 T C -0.407 174.216 174.700 -0.128 0.000 0.993 20 T CA -0.169 61.846 62.100 -0.143 0.000 0.975 20 T CB 1.006 69.815 68.868 -0.099 0.000 0.981 20 T HN 0.944 nan 8.240 nan 0.000 0.439 21 I N 0.201 120.660 120.570 -0.186 0.000 2.465 21 I HA 0.788 4.958 4.170 -0.000 0.000 0.291 21 I C -0.330 175.769 176.117 -0.031 0.000 1.014 21 I CA -0.650 60.582 61.300 -0.113 0.000 1.093 21 I CB 2.188 40.098 38.000 -0.149 0.000 1.267 21 I HN 0.460 nan 8.210 nan 0.000 0.431 22 T N 5.141 119.755 114.554 0.099 0.000 2.895 22 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 22 T C -1.008 173.887 174.700 0.325 0.000 1.014 22 T CA -0.382 61.840 62.100 0.202 0.000 1.037 22 T CB 1.191 70.132 68.868 0.121 0.000 1.006 22 T HN 0.838 nan 8.240 nan 0.000 0.468 23 c N 5.881 124.720 118.600 0.399 0.000 2.522 23 c HA 0.641 5.211 4.570 -0.000 0.000 0.344 23 c C -0.783 173.451 174.090 0.241 0.000 1.104 23 c CA -0.763 55.739 56.329 0.289 0.000 1.317 23 c CB -0.369 42.242 42.510 0.168 0.000 1.896 23 c HN 0.968 nan 8.230 nan 0.000 0.443 24 K N 4.007 124.506 120.400 0.164 0.000 2.221 24 K HA 0.774 5.094 4.320 -0.000 0.000 0.258 24 K C -0.201 176.469 176.600 0.117 0.000 0.944 24 K CA -0.181 56.195 56.287 0.148 0.000 0.823 24 K CB 2.071 34.630 32.500 0.097 0.000 1.113 24 K HN 0.767 nan 8.250 nan 0.000 0.431 25 A N 0.912 123.811 122.820 0.131 0.000 2.294 25 A HA 0.319 4.639 4.320 -0.000 0.000 0.330 25 A C 1.056 178.683 177.584 0.070 0.000 1.133 25 A CA -0.460 51.631 52.037 0.090 0.000 0.836 25 A CB 1.009 20.065 19.000 0.093 0.000 1.190 25 A HN 0.812 nan 8.150 nan 0.000 0.492 26 S N 0.511 116.242 115.700 0.053 0.000 2.371 26 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 26 S C 1.035 175.658 174.600 0.038 0.000 1.029 26 S CA 1.236 59.461 58.200 0.042 0.000 0.978 26 S CB -0.372 62.849 63.200 0.036 0.000 0.833 26 S HN 0.749 nan 8.310 nan 0.000 0.466 27 Q N 1.475 121.299 119.800 0.039 0.000 2.222 27 Q HA 0.440 4.780 4.340 -0.000 0.000 0.211 27 Q C -1.160 174.868 176.000 0.047 0.000 1.013 27 Q CA -0.225 55.599 55.803 0.035 0.000 0.993 27 Q CB 0.798 29.552 28.738 0.026 0.000 1.151 27 Q HN 0.352 nan 8.270 nan 0.000 0.544 28 D N 0.921 121.346 120.400 0.041 0.000 2.485 28 D HA 0.206 4.845 4.640 -0.000 0.000 0.221 28 D C -0.645 175.691 176.300 0.060 0.000 1.112 28 D CA -0.433 53.598 54.000 0.051 0.000 0.911 28 D CB -0.328 40.489 40.800 0.028 0.000 1.019 28 D HN 0.495 nan 8.370 nan 0.000 0.516 29 I N 0.073 120.698 120.570 0.092 0.000 2.634 29 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 29 I C 0.022 176.184 176.117 0.075 0.000 1.124 29 I CA -0.464 60.879 61.300 0.071 0.000 1.417 29 I CB 0.775 38.786 38.000 0.018 0.000 1.396 29 I HN 0.159 nan 8.210 nan 0.000 0.571 30 N N 4.202 122.914 118.700 0.020 0.000 3.178 30 N HA 0.053 4.793 4.740 -0.000 0.000 0.300 30 N C 0.057 175.339 175.510 -0.379 0.000 1.242 30 N CA -0.109 52.857 53.050 -0.141 0.000 1.192 30 N CB 0.207 38.604 38.487 -0.150 0.000 1.463 30 N HN 0.778 nan 8.380 nan 0.000 0.539 31 S N -0.132 115.521 115.700 -0.077 0.000 3.319 31 S HA -0.245 4.225 4.470 -0.000 0.000 0.319 31 S C 0.018 174.456 174.600 -0.270 0.000 1.236 31 S CA 0.748 58.930 58.200 -0.031 0.000 0.964 31 S CB -1.528 61.647 63.200 -0.041 0.000 1.040 31 S HN 0.587 nan 8.310 nan 0.000 0.620 32 Y N 0.673 120.814 120.300 -0.266 0.000 2.971 32 Y HA 0.487 5.037 4.550 -0.000 0.000 0.384 32 Y C 0.481 176.057 175.900 -0.540 0.000 1.166 32 Y CA -0.298 57.429 58.100 -0.622 0.000 1.973 32 Y CB 0.099 37.980 38.460 -0.965 0.000 2.082 32 Y HN 0.380 nan 8.280 nan 0.000 0.420 33 L N 0.396 121.522 121.223 -0.162 0.000 2.333 33 L HA 0.706 5.045 4.340 -0.000 0.000 0.269 33 L C -0.447 176.420 176.870 -0.005 0.000 1.010 33 L CA -0.498 54.201 54.840 -0.236 0.000 0.818 33 L CB 1.984 43.560 42.059 -0.805 0.000 1.306 33 L HN 0.103 nan 8.230 nan 0.000 0.430 34 S N 2.210 117.854 115.700 -0.092 0.000 2.548 34 S HA 0.649 5.119 4.470 -0.000 0.000 0.286 34 S C -2.026 172.505 174.600 -0.115 0.000 1.098 34 S CA -0.492 57.719 58.200 0.019 0.000 0.930 34 S CB 0.986 64.225 63.200 0.064 0.000 1.070 34 S HN 0.541 nan 8.310 nan 0.000 0.480 35 W N 4.437 125.858 121.300 0.200 0.000 2.532 35 W HA 0.644 5.304 4.660 -0.000 0.000 0.321 35 W C -0.426 176.260 176.519 0.278 0.000 1.037 35 W CA -0.735 56.725 57.345 0.192 0.000 1.220 35 W CB 1.312 30.829 29.460 0.095 0.000 1.361 35 W HN 0.666 nan 8.180 nan 0.000 0.468 36 F N 0.274 120.442 119.950 0.364 0.000 2.664 36 F HA 0.676 5.202 4.527 -0.000 0.000 0.329 36 F C -0.934 175.010 175.800 0.240 0.000 1.090 36 F CA -1.624 56.513 58.000 0.229 0.000 0.978 36 F CB 1.788 40.868 39.000 0.133 0.000 1.378 36 F HN 0.249 nan 8.300 nan 0.000 0.495 37 Q N 1.963 121.881 119.800 0.197 0.000 2.294 37 Q HA 0.265 4.605 4.340 -0.000 0.000 0.264 37 Q C -1.739 174.261 176.000 -0.000 0.000 0.992 37 Q CA -0.718 55.022 55.803 -0.106 0.000 0.747 37 Q CB 1.902 30.499 28.738 -0.235 0.000 1.262 37 Q HN 0.764 nan 8.270 nan 0.000 0.452 38 Q N 3.188 122.998 119.800 0.016 0.000 2.274 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.256 38 Q C -1.127 174.857 176.000 -0.027 0.000 0.927 38 Q CA -0.005 55.840 55.803 0.069 0.000 0.939 38 Q CB 1.647 30.507 28.738 0.203 0.000 1.201 38 Q HN 0.484 nan 8.270 nan 0.000 0.426 39 K N 3.701 124.089 120.400 -0.019 0.000 2.221 39 K HA 0.397 4.717 4.320 -0.000 0.000 0.258 39 K C -2.316 174.287 176.600 0.004 0.000 0.944 39 K CA -1.946 54.327 56.287 -0.024 0.000 0.823 39 K CB 1.386 33.871 32.500 -0.025 0.000 1.113 39 K HN 0.314 nan 8.250 nan 0.000 0.431 40 P HA -0.103 nan 4.420 nan 0.000 0.255 40 P C 0.408 177.720 177.300 0.021 0.000 1.173 40 P CA 1.001 64.117 63.100 0.027 0.000 0.780 40 P CB 0.107 31.829 31.700 0.037 0.000 0.758 41 G N 2.399 111.211 108.800 0.020 0.000 2.157 41 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.239 41 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.239 41 G C 0.058 174.961 174.900 0.006 0.000 0.982 41 G CA -0.109 44.999 45.100 0.013 0.000 0.650 41 G HN 0.550 nan 8.290 nan 0.000 0.527 42 K N -0.115 120.287 120.400 0.005 0.000 2.331 42 K HA 0.723 5.043 4.320 -0.000 0.000 0.238 42 K C 0.148 176.745 176.600 -0.004 0.000 1.058 42 K CA -0.203 56.084 56.287 -0.000 0.000 0.871 42 K CB 1.503 34.004 32.500 0.001 0.000 1.292 42 K HN 0.369 nan 8.250 nan 0.000 0.470 43 S N 1.195 116.890 115.700 -0.008 0.000 2.508 43 S HA 0.375 4.845 4.470 -0.000 0.000 0.284 43 S C -2.375 172.225 174.600 -0.000 0.000 1.192 43 S CA -1.437 56.753 58.200 -0.017 0.000 1.070 43 S CB 0.648 63.830 63.200 -0.030 0.000 1.004 43 S HN 0.342 nan 8.310 nan 0.000 0.493 44 P HA 0.070 nan 4.420 nan 0.000 0.260 44 P C -0.673 176.666 177.300 0.066 0.000 1.185 44 P CA 0.032 63.193 63.100 0.101 0.000 0.763 44 P CB 0.278 32.057 31.700 0.133 0.000 0.776 45 K N 2.814 123.268 120.400 0.089 0.000 2.183 45 K HA 0.309 4.629 4.320 -0.000 0.000 0.274 45 K C -0.606 176.063 176.600 0.115 0.000 1.009 45 K CA -0.441 55.881 56.287 0.058 0.000 0.888 45 K CB 0.766 33.281 32.500 0.026 0.000 1.078 45 K HN 0.256 nan 8.250 nan 0.000 0.459 46 T N 5.383 119.990 114.554 0.088 0.000 2.817 46 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 46 T C 1.045 175.804 174.700 0.097 0.000 0.964 46 T CA -0.802 61.383 62.100 0.141 0.000 1.085 46 T CB 0.824 69.740 68.868 0.080 0.000 0.921 46 T HN 0.425 nan 8.240 nan 0.000 0.502 47 L N 2.402 123.691 121.223 0.111 0.000 2.262 47 L HA 0.493 4.832 4.340 -0.000 0.000 0.197 47 L C 0.721 177.650 176.870 0.098 0.000 1.073 47 L CA 1.059 55.896 54.840 -0.004 0.000 0.800 47 L CB -0.626 41.295 42.059 -0.229 0.000 0.987 47 L HN 0.565 nan 8.230 nan 0.000 0.470 48 I N -0.822 119.874 120.570 0.210 0.000 2.769 48 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 48 I C -1.039 175.253 176.117 0.292 0.000 1.128 48 I CA -0.860 60.572 61.300 0.219 0.000 1.031 48 I CB 2.737 40.887 38.000 0.250 0.000 1.235 48 I HN 0.084 nan 8.210 nan 0.000 0.423 49 Y N 3.042 123.427 120.300 0.141 0.000 2.665 49 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 49 Y C 0.521 176.520 175.900 0.165 0.000 1.085 49 Y CA -1.411 56.766 58.100 0.129 0.000 1.096 49 Y CB 0.802 39.290 38.460 0.047 0.000 1.301 49 Y HN 0.527 nan 8.280 nan 0.000 0.493 50 R N 1.238 121.961 120.500 0.372 0.000 3.502 50 R HA -0.300 4.039 4.340 -0.000 0.000 0.266 50 R C 0.776 177.094 176.300 0.031 0.000 1.077 50 R CA 1.080 57.293 56.100 0.188 0.000 0.718 50 R CB -1.761 28.645 30.300 0.175 0.000 1.120 50 R HN 1.941 nan 8.270 nan 0.000 0.457 51 A N -1.738 121.128 122.820 0.076 0.000 3.810 51 A HA -0.393 3.927 4.320 -0.000 0.000 0.245 51 A C 1.033 178.716 177.584 0.166 0.000 0.706 51 A CA 2.177 54.303 52.037 0.149 0.000 1.286 51 A CB -1.716 17.397 19.000 0.188 0.000 1.169 51 A HN 0.949 nan 8.150 nan 0.000 0.691 52 N N -2.774 115.954 118.700 0.046 0.000 1.941 52 N HA 0.194 4.934 4.740 -0.000 0.000 0.229 52 N C 0.243 175.713 175.510 -0.066 0.000 1.397 52 N CA -0.217 52.845 53.050 0.020 0.000 0.824 52 N CB 0.457 38.955 38.487 0.019 0.000 1.083 52 N HN 0.445 nan 8.380 nan 0.000 0.488 53 R N 1.918 122.289 120.500 -0.215 0.000 2.308 53 R HA 0.296 4.636 4.340 -0.000 0.000 0.325 53 R C -0.305 175.809 176.300 -0.311 0.000 1.161 53 R CA -0.429 55.462 56.100 -0.349 0.000 1.022 53 R CB 0.646 30.552 30.300 -0.656 0.000 1.091 53 R HN 0.220 nan 8.270 nan 0.000 0.497 54 L N 3.011 124.177 121.223 -0.095 0.000 2.593 54 L HA -0.078 4.262 4.340 -0.000 0.000 0.287 54 L C 0.346 177.244 176.870 0.047 0.000 1.243 54 L CA 0.254 55.096 54.840 0.003 0.000 0.890 54 L CB 0.351 42.436 42.059 0.044 0.000 1.134 54 L HN 0.271 nan 8.230 nan 0.000 0.502 55 V N 2.668 122.653 119.914 0.120 0.000 2.811 55 V HA -0.005 4.115 4.120 -0.000 0.000 0.302 55 V C 0.126 176.287 176.094 0.112 0.000 1.063 55 V CA -0.813 61.594 62.300 0.178 0.000 1.088 55 V CB 1.166 33.088 31.823 0.165 0.000 0.982 55 V HN 0.799 nan 8.190 nan 0.000 0.485 56 D N 2.580 123.043 120.400 0.105 0.000 2.450 56 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 56 D C 0.954 177.289 176.300 0.057 0.000 1.162 56 D CA 0.511 54.554 54.000 0.072 0.000 0.879 56 D CB 0.909 41.746 40.800 0.062 0.000 1.163 56 D HN 0.984 nan 8.370 nan 0.000 0.472 57 G N 1.272 110.104 108.800 0.054 0.000 2.179 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 57 G C 0.049 174.985 174.900 0.060 0.000 0.990 57 G CA 0.055 45.184 45.100 0.048 0.000 0.646 57 G HN 0.628 nan 8.290 nan 0.000 0.517 58 V N 3.394 123.352 119.914 0.074 0.000 2.465 58 V HA 0.488 4.608 4.120 -0.000 0.000 0.279 58 V C -1.192 174.993 176.094 0.152 0.000 1.045 58 V CA -1.451 60.912 62.300 0.105 0.000 0.938 58 V CB 1.348 33.218 31.823 0.079 0.000 0.986 58 V HN 0.248 nan 8.190 nan 0.000 0.467 59 P HA 0.006 nan 4.420 nan 0.000 0.264 59 P C 0.770 178.161 177.300 0.153 0.000 1.183 59 P CA 0.184 63.380 63.100 0.160 0.000 0.763 59 P CB 0.566 32.359 31.700 0.154 0.000 0.807 60 S N 2.563 118.298 115.700 0.058 0.000 2.595 60 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 60 S C 1.354 175.942 174.600 -0.020 0.000 0.974 60 S CA 0.185 58.404 58.200 0.032 0.000 0.942 60 S CB -0.666 62.539 63.200 0.009 0.000 0.766 60 S HN 0.638 nan 8.310 nan 0.000 0.536 61 R N -0.329 120.113 120.500 -0.097 0.000 2.310 61 R HA 0.279 4.619 4.340 -0.000 0.000 0.202 61 R C -0.582 175.501 176.300 -0.361 0.000 0.933 61 R CA -0.156 55.800 56.100 -0.240 0.000 1.054 61 R CB -0.365 29.737 30.300 -0.330 0.000 0.985 61 R HN 0.386 nan 8.270 nan 0.000 0.489 62 F N 1.652 121.561 119.950 -0.069 0.000 2.410 62 F HA 0.454 4.981 4.527 -0.000 0.000 0.349 62 F C 0.119 175.863 175.800 -0.094 0.000 1.117 62 F CA -0.887 57.055 58.000 -0.097 0.000 1.104 62 F CB 1.360 40.321 39.000 -0.065 0.000 1.122 62 F HN -0.125 nan 8.300 nan 0.000 0.483 63 I N 3.148 123.743 120.570 0.041 0.000 2.503 63 I HA 0.337 4.507 4.170 -0.000 0.000 0.282 63 I C 0.067 176.152 176.117 -0.053 0.000 1.059 63 I CA -0.516 60.777 61.300 -0.011 0.000 1.081 63 I CB 1.665 39.639 38.000 -0.043 0.000 1.210 63 I HN 0.665 nan 8.210 nan 0.000 0.450 64 G N 3.455 112.249 108.800 -0.010 0.000 2.332 64 G HA2 0.642 4.602 3.960 -0.000 0.000 0.310 64 G HA3 0.642 4.602 3.960 -0.000 0.000 0.310 64 G C -0.521 174.434 174.900 0.092 0.000 1.123 64 G CA -0.134 44.984 45.100 0.030 0.000 0.873 64 G HN 0.452 nan 8.290 nan 0.000 0.460 65 T N 0.891 115.519 114.554 0.123 0.000 3.355 65 T HA 0.659 5.009 4.350 -0.000 0.000 0.324 65 T C 0.120 174.906 174.700 0.144 0.000 0.932 65 T CA -0.100 62.066 62.100 0.110 0.000 1.032 65 T CB 1.294 70.184 68.868 0.037 0.000 1.027 65 T HN 1.076 nan 8.240 nan 0.000 0.456 66 G N 1.023 109.931 108.800 0.181 0.000 2.645 66 G HA2 0.755 4.715 3.960 -0.000 0.000 0.292 66 G HA3 0.755 4.715 3.960 -0.000 0.000 0.292 66 G C -1.608 173.191 174.900 -0.167 0.000 1.415 66 G CA -0.743 44.356 45.100 -0.002 0.000 0.785 66 G HN 0.598 nan 8.290 nan 0.000 0.483 67 S N -1.545 113.795 115.700 -0.600 0.000 2.548 67 S HA 0.632 5.102 4.470 -0.000 0.000 0.278 67 S C 0.684 174.996 174.600 -0.481 0.000 1.150 67 S CA 0.653 58.625 58.200 -0.381 0.000 0.907 67 S CB 1.211 64.314 63.200 -0.161 0.000 1.108 67 S HN 2.536 nan 8.310 nan 0.000 0.459 68 G N 2.680 111.349 108.800 -0.219 0.000 4.610 68 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.323 68 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.323 68 G C 0.686 175.561 174.900 -0.041 0.000 1.377 68 G CA 1.233 46.278 45.100 -0.092 0.000 1.023 68 G HN 0.689 nan 8.290 nan 0.000 0.755 69 Q N 0.963 120.674 119.800 -0.148 0.000 2.322 69 Q HA 0.224 4.563 4.340 -0.000 0.000 0.250 69 Q C -0.562 175.424 176.000 -0.024 0.000 0.853 69 Q CA 0.818 56.617 55.803 -0.007 0.000 0.951 69 Q CB 0.611 29.345 28.738 -0.007 0.000 1.114 69 Q HN 0.741 nan 8.270 nan 0.000 0.523 70 D N -0.345 119.878 120.400 -0.295 0.000 2.787 70 D HA 0.283 4.922 4.640 -0.000 0.000 0.246 70 D C -0.972 175.076 176.300 -0.419 0.000 1.150 70 D CA -0.452 53.446 54.000 -0.170 0.000 0.864 70 D CB 0.980 41.734 40.800 -0.076 0.000 1.481 70 D HN -0.017 nan 8.370 nan 0.000 0.509 71 Y N -0.013 120.360 120.300 0.121 0.000 2.698 71 Y HA 0.657 5.206 4.550 -0.000 0.000 0.332 71 Y C 0.103 176.183 175.900 0.300 0.000 1.119 71 Y CA -0.918 57.303 58.100 0.200 0.000 1.109 71 Y CB 2.112 40.712 38.460 0.234 0.000 1.308 71 Y HN 0.573 nan 8.280 nan 0.000 0.499 72 S N 0.536 116.556 115.700 0.533 0.000 2.570 72 S HA 0.452 4.922 4.470 -0.000 0.000 0.286 72 S C -2.163 172.360 174.600 -0.127 0.000 1.143 72 S CA -0.738 57.621 58.200 0.265 0.000 0.921 72 S CB 1.038 64.296 63.200 0.097 0.000 1.108 72 S HN 0.676 nan 8.310 nan 0.000 0.456 73 L N 2.670 123.396 121.223 -0.829 0.000 2.265 73 L HA 0.734 5.073 4.340 -0.000 0.000 0.288 73 L C -0.328 176.222 176.870 -0.534 0.000 1.058 73 L CA 0.741 54.950 54.840 -1.051 0.000 0.809 73 L CB 1.045 41.950 42.059 -1.923 0.000 1.179 73 L HN 0.909 nan 8.230 nan 0.000 0.429 74 T N 6.694 121.056 114.554 -0.321 0.000 2.829 74 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 74 T C -0.553 174.025 174.700 -0.203 0.000 0.999 74 T CA -0.230 61.736 62.100 -0.224 0.000 0.983 74 T CB 1.137 69.915 68.868 -0.151 0.000 0.968 74 T HN 0.597 nan 8.240 nan 0.000 0.446 75 I N 3.387 123.811 120.570 -0.244 0.000 2.495 75 I HA 0.390 4.560 4.170 -0.000 0.000 0.277 75 I C 0.203 176.151 176.117 -0.283 0.000 1.045 75 I CA -0.608 60.482 61.300 -0.350 0.000 1.135 75 I CB 0.638 38.322 38.000 -0.526 0.000 1.241 75 I HN 0.677 nan 8.210 nan 0.000 0.469 76 S N 4.408 119.968 115.700 -0.233 0.000 2.562 76 S HA 0.179 4.649 4.470 -0.000 0.000 0.281 76 S C 0.521 175.009 174.600 -0.187 0.000 1.333 76 S CA 0.245 58.341 58.200 -0.173 0.000 1.052 76 S CB 1.216 64.337 63.200 -0.132 0.000 0.884 76 S HN 1.119 nan 8.310 nan 0.000 0.506 77 S N 1.241 116.857 115.700 -0.140 0.000 3.430 77 S HA -0.180 4.289 4.470 -0.000 0.000 0.442 77 S C -0.216 174.289 174.600 -0.159 0.000 0.845 77 S CA -0.091 58.034 58.200 -0.125 0.000 1.357 77 S CB -1.647 61.486 63.200 -0.111 0.000 0.925 77 S HN 1.355 nan 8.310 nan 0.000 0.642 78 L N 3.679 124.819 121.223 -0.139 0.000 2.499 78 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 78 L C 0.341 177.143 176.870 -0.113 0.000 1.195 78 L CA 0.760 55.515 54.840 -0.142 0.000 0.882 78 L CB 0.701 42.705 42.059 -0.092 0.000 1.133 78 L HN 0.627 nan 8.230 nan 0.000 0.483 79 D N 2.254 122.565 120.400 -0.149 0.000 2.217 79 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 79 D C 0.719 176.935 176.300 -0.140 0.000 1.008 79 D CA -0.037 53.860 54.000 -0.171 0.000 0.914 79 D CB 0.817 41.442 40.800 -0.292 0.000 1.182 79 D HN 0.505 nan 8.370 nan 0.000 0.451 80 Y N 1.514 121.804 120.300 -0.017 0.000 2.207 80 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 80 Y C 1.784 177.686 175.900 0.003 0.000 1.156 80 Y CA 1.285 59.376 58.100 -0.015 0.000 1.182 80 Y CB -1.116 37.329 38.460 -0.025 0.000 0.979 80 Y HN 0.262 nan 8.280 nan 0.000 0.521 81 A N 0.247 122.791 122.820 -0.459 0.000 2.216 81 A HA -0.073 4.246 4.320 -0.000 0.000 0.214 81 A C 0.787 178.361 177.584 -0.018 0.000 1.160 81 A CA 1.031 52.961 52.037 -0.177 0.000 0.725 81 A CB -0.680 18.128 19.000 -0.320 0.000 0.784 81 A HN 0.493 nan 8.150 nan 0.000 0.472 82 D N 1.067 121.470 120.400 0.005 0.000 3.134 82 D HA 0.229 4.868 4.640 -0.000 0.000 0.248 82 D C 0.080 176.490 176.300 0.183 0.000 1.273 82 D CA 0.230 54.326 54.000 0.159 0.000 0.904 82 D CB -0.276 40.602 40.800 0.129 0.000 1.089 82 D HN 0.673 nan 8.370 nan 0.000 0.478 83 M N -1.356 118.307 119.600 0.106 0.000 2.181 83 M HA 0.738 5.217 4.480 -0.000 0.000 0.323 83 M C 0.098 176.397 176.300 -0.001 0.000 1.004 83 M CA -0.659 54.681 55.300 0.067 0.000 0.941 83 M CB 2.594 35.212 32.600 0.029 0.000 1.579 83 M HN -0.018 nan 8.290 nan 0.000 0.427 84 G N 2.969 111.746 108.800 -0.038 0.000 2.356 84 G HA2 0.441 4.401 3.960 -0.000 0.000 0.281 84 G HA3 0.441 4.401 3.960 -0.000 0.000 0.281 84 G C -1.904 172.875 174.900 -0.201 0.000 1.246 84 G CA -1.037 43.971 45.100 -0.153 0.000 0.889 84 G HN 0.742 nan 8.290 nan 0.000 0.486 85 I N 0.991 121.395 120.570 -0.276 0.000 2.382 85 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 85 I C -1.192 174.662 176.117 -0.439 0.000 1.002 85 I CA -0.641 60.495 61.300 -0.274 0.000 1.135 85 I CB 1.550 39.447 38.000 -0.172 0.000 1.288 85 I HN 0.340 nan 8.210 nan 0.000 0.448 86 Y N 5.643 125.783 120.300 -0.266 0.000 2.326 86 Y HA 0.467 5.016 4.550 -0.000 0.000 0.337 86 Y C -0.485 175.196 175.900 -0.364 0.000 1.023 86 Y CA -0.390 57.597 58.100 -0.189 0.000 1.143 86 Y CB 0.866 39.299 38.460 -0.046 0.000 1.183 86 Y HN 0.346 nan 8.280 nan 0.000 0.485 87 Y N 1.690 121.817 120.300 -0.290 0.000 2.468 87 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 87 Y C 0.231 175.957 175.900 -0.290 0.000 1.021 87 Y CA -1.549 56.306 58.100 -0.409 0.000 1.079 87 Y CB 1.321 39.234 38.460 -0.912 0.000 1.226 87 Y HN 0.732 nan 8.280 nan 0.000 0.460 88 c N 2.388 120.942 118.600 -0.077 0.000 2.399 88 c HA 0.940 5.510 4.570 -0.000 0.000 0.348 88 c C -0.921 173.151 174.090 -0.030 0.000 1.183 88 c CA -0.969 55.110 56.329 -0.416 0.000 2.023 88 c CB 0.868 42.783 42.510 -0.991 0.000 2.361 88 c HN 0.841 nan 8.230 nan 0.000 0.521 89 L N 2.374 123.528 121.223 -0.116 0.000 2.482 89 L HA 0.656 4.995 4.340 -0.000 0.000 0.263 89 L C -0.886 175.896 176.870 -0.146 0.000 0.957 89 L CA -0.158 54.630 54.840 -0.087 0.000 0.836 89 L CB 2.134 44.174 42.059 -0.031 0.000 1.324 89 L HN 1.023 nan 8.230 nan 0.000 0.406 90 Q N 3.158 122.870 119.800 -0.148 0.000 2.312 90 Q HA 0.566 4.906 4.340 -0.000 0.000 0.263 90 Q C -1.328 174.667 176.000 -0.009 0.000 0.995 90 Q CA -0.226 55.525 55.803 -0.087 0.000 0.853 90 Q CB 1.463 30.135 28.738 -0.110 0.000 1.300 90 Q HN 0.616 nan 8.270 nan 0.000 0.448 91 Y N -0.085 120.095 120.300 -0.200 0.000 2.672 91 Y HA 0.463 5.013 4.550 -0.000 0.000 0.272 91 Y C -0.104 175.692 175.900 -0.174 0.000 1.055 91 Y CA -1.236 56.704 58.100 -0.267 0.000 1.151 91 Y CB 0.043 38.133 38.460 -0.618 0.000 1.190 91 Y HN 0.727 nan 8.280 nan 0.000 0.574 92 D N 1.575 121.827 120.400 -0.246 0.000 2.183 92 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 92 D C 0.229 176.402 176.300 -0.212 0.000 0.962 92 D CA 1.449 55.306 54.000 -0.239 0.000 0.849 92 D CB 0.536 41.301 40.800 -0.059 0.000 0.978 92 D HN 0.744 nan 8.370 nan 0.000 0.488 93 E N -1.906 118.184 120.200 -0.185 0.000 2.430 93 E HA 0.326 4.676 4.350 -0.000 0.000 0.279 93 E C -1.058 175.326 176.600 -0.360 0.000 1.003 93 E CA -0.933 55.309 56.400 -0.262 0.000 0.801 93 E CB 0.552 30.192 29.700 -0.101 0.000 1.313 93 E HN -0.155 nan 8.360 nan 0.000 0.459 94 F N 1.490 121.317 119.950 -0.205 0.000 2.418 94 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 94 F C -1.553 174.143 175.800 -0.173 0.000 1.120 94 F CA -1.528 56.280 58.000 -0.321 0.000 1.232 94 F CB 0.341 39.154 39.000 -0.312 0.000 1.175 94 F HN 0.295 nan 8.300 nan 0.000 0.569 95 P HA 0.171 nan 4.420 nan 0.000 0.286 95 P C -1.361 175.894 177.300 -0.076 0.000 1.261 95 P CA -0.446 62.642 63.100 -0.019 0.000 0.821 95 P CB 0.532 32.242 31.700 0.017 0.000 1.013 96 Y N 0.806 121.110 120.300 0.007 0.000 2.729 96 Y HA 0.082 4.631 4.550 -0.000 0.000 0.331 96 Y C 1.348 177.132 175.900 -0.194 0.000 1.208 96 Y CA -0.023 57.981 58.100 -0.160 0.000 1.521 96 Y CB -0.098 38.227 38.460 -0.225 0.000 1.233 96 Y HN 0.287 nan 8.280 nan 0.000 0.539 97 T N 1.902 116.424 114.554 -0.054 0.000 2.772 97 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 97 T C -0.558 174.081 174.700 -0.101 0.000 0.994 97 T CA -0.909 61.173 62.100 -0.030 0.000 0.951 97 T CB 0.374 69.259 68.868 0.028 0.000 0.933 97 T HN 0.262 nan 8.240 nan 0.000 0.447 98 F N 1.537 121.555 119.950 0.112 0.000 2.378 98 F HA 0.600 5.126 4.527 -0.000 0.000 0.319 98 F C 1.550 177.424 175.800 0.122 0.000 1.155 98 F CA -0.157 57.925 58.000 0.136 0.000 1.157 98 F CB 0.626 39.724 39.000 0.164 0.000 1.252 98 F HN 0.864 nan 8.300 nan 0.000 0.550 99 G N -0.190 108.820 108.800 0.349 0.000 2.557 99 G HA2 0.403 4.363 3.960 -0.000 0.000 0.292 99 G HA3 0.403 4.363 3.960 -0.000 0.000 0.292 99 G C 0.917 175.981 174.900 0.273 0.000 1.237 99 G CA -0.312 44.922 45.100 0.223 0.000 0.978 99 G HN 0.857 nan 8.290 nan 0.000 0.498 100 G N -1.105 107.797 108.800 0.169 0.000 2.402 100 G HA2 0.397 4.357 3.960 -0.000 0.000 0.216 100 G HA3 0.397 4.357 3.960 -0.000 0.000 0.216 100 G C 1.029 175.979 174.900 0.083 0.000 1.162 100 G CA 1.052 46.238 45.100 0.143 0.000 0.777 100 G HN 2.094 nan 8.290 nan 0.000 0.539 101 G N -1.016 107.732 108.800 -0.087 0.000 3.391 101 G HA2 0.207 4.167 3.960 -0.000 0.000 0.683 101 G HA3 0.207 4.167 3.960 -0.000 0.000 0.683 101 G C -0.134 174.545 174.900 -0.368 0.000 1.071 101 G CA 0.087 44.820 45.100 -0.612 0.000 0.904 101 G HN 0.917 nan 8.290 nan 0.000 0.452 102 T N 0.796 115.231 114.554 -0.199 0.000 2.897 102 T HA 0.585 4.935 4.350 -0.000 0.000 0.294 102 T C 0.403 175.059 174.700 -0.073 0.000 1.004 102 T CA 0.086 62.141 62.100 -0.074 0.000 1.106 102 T CB 0.947 69.825 68.868 0.017 0.000 0.949 102 T HN 0.771 nan 8.240 nan 0.000 0.520 103 K N 4.593 124.968 120.400 -0.043 0.000 2.235 103 K HA 0.562 4.882 4.320 -0.000 0.000 0.266 103 K C -1.216 175.381 176.600 -0.005 0.000 0.980 103 K CA -0.841 55.427 56.287 -0.031 0.000 0.849 103 K CB 1.031 33.504 32.500 -0.044 0.000 1.098 103 K HN 0.639 nan 8.250 nan 0.000 0.445 104 L N 3.945 125.191 121.223 0.039 0.000 2.325 104 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 104 L C -0.984 175.844 176.870 -0.070 0.000 1.004 104 L CA -0.341 54.510 54.840 0.018 0.000 0.823 104 L CB 1.444 43.601 42.059 0.163 0.000 1.236 104 L HN 0.806 nan 8.230 nan 0.000 0.415 105 E N 4.009 124.057 120.200 -0.254 0.000 2.320 105 E HA 0.532 4.881 4.350 -0.000 0.000 0.264 105 E C -1.209 175.283 176.600 -0.180 0.000 0.923 105 E CA -0.852 55.355 56.400 -0.321 0.000 0.796 105 E CB 3.013 32.291 29.700 -0.705 0.000 1.262 105 E HN 0.479 nan 8.360 nan 0.000 0.428 106 I N 2.449 123.017 120.570 -0.003 0.000 2.355 106 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 106 I C -0.339 175.927 176.117 0.249 0.000 0.999 106 I CA -0.737 60.625 61.300 0.103 0.000 1.163 106 I CB 1.090 39.120 38.000 0.049 0.000 1.316 106 I HN 0.281 nan 8.210 nan 0.000 0.454 107 K N 6.935 127.518 120.400 0.304 0.000 2.412 107 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 107 K C -0.277 176.259 176.600 -0.107 0.000 1.046 107 K CA -0.463 55.997 56.287 0.289 0.000 0.999 107 K CB 1.407 34.079 32.500 0.287 0.000 0.941 107 K HN 0.574 nan 8.250 nan 0.000 0.474 108 R N 1.489 121.562 120.500 -0.711 0.000 2.981 108 R HA 0.537 4.877 4.340 -0.000 0.000 0.228 108 R C -0.938 174.973 176.300 -0.648 0.000 1.421 108 R CA -0.787 54.862 56.100 -0.752 0.000 1.073 108 R CB 1.506 31.270 30.300 -0.895 0.000 1.568 108 R HN 0.777 nan 8.270 nan 0.000 0.514 109 A N 1.329 123.940 122.820 -0.349 0.000 2.301 109 A HA 0.243 4.563 4.320 -0.000 0.000 0.298 109 A C -1.019 176.585 177.584 0.033 0.000 1.185 109 A CA -0.554 51.419 52.037 -0.107 0.000 0.830 109 A CB 0.466 19.439 19.000 -0.045 0.000 1.112 109 A HN 0.689 nan 8.150 nan 0.000 0.508 110 D N 1.223 121.748 120.400 0.208 0.000 2.586 110 D HA 0.331 4.971 4.640 -0.000 0.000 0.234 110 D C 0.217 176.680 176.300 0.272 0.000 1.132 110 D CA 1.680 55.889 54.000 0.348 0.000 0.860 110 D CB 0.527 41.471 40.800 0.241 0.000 1.159 110 D HN 0.731 nan 8.370 nan 0.000 0.490 111 A N 1.574 124.611 122.820 0.361 0.000 2.398 111 A HA 0.704 5.024 4.320 -0.000 0.000 0.301 111 A C -0.355 177.404 177.584 0.292 0.000 1.041 111 A CA -0.696 51.499 52.037 0.264 0.000 0.711 111 A CB 1.553 20.677 19.000 0.206 0.000 1.240 111 A HN 0.550 nan 8.150 nan 0.000 0.420 112 A N 3.826 126.774 122.820 0.213 0.000 2.388 112 A HA 0.702 5.022 4.320 -0.000 0.000 0.257 112 A C -2.269 175.394 177.584 0.131 0.000 1.095 112 A CA -1.334 50.806 52.037 0.171 0.000 0.791 112 A CB -0.303 18.776 19.000 0.132 0.000 1.029 112 A HN 0.600 nan 8.150 nan 0.000 0.489 113 P HA 0.151 nan 4.420 nan 0.000 0.271 113 P C -0.452 176.908 177.300 0.099 0.000 1.216 113 P CA 0.103 63.278 63.100 0.125 0.000 0.776 113 P CB 0.578 32.231 31.700 -0.079 0.000 0.881 114 T N 2.178 116.811 114.554 0.132 0.000 3.316 114 T HA 0.173 4.523 4.350 -0.000 0.000 0.341 114 T C 0.429 175.200 174.700 0.118 0.000 1.397 114 T CA -0.310 61.851 62.100 0.103 0.000 1.085 114 T CB -0.292 68.633 68.868 0.095 0.000 1.160 114 T HN 0.236 nan 8.240 nan 0.000 0.694 115 V N 3.959 123.923 119.914 0.083 0.000 2.715 115 V HA 0.592 4.712 4.120 -0.000 0.000 0.299 115 V C -0.096 176.052 176.094 0.090 0.000 1.054 115 V CA 0.073 62.422 62.300 0.082 0.000 1.077 115 V CB 0.871 32.701 31.823 0.012 0.000 0.972 115 V HN 0.942 nan 8.190 nan 0.000 0.484 116 S N 6.748 122.531 115.700 0.138 0.000 2.562 116 S HA 0.551 5.020 4.470 -0.000 0.000 0.274 116 S C -0.924 173.714 174.600 0.064 0.000 1.160 116 S CA -0.621 57.619 58.200 0.067 0.000 0.933 116 S CB 1.181 64.448 63.200 0.111 0.000 1.100 116 S HN 0.967 nan 8.310 nan 0.000 0.468 117 I N 2.604 123.112 120.570 -0.103 0.000 2.493 117 I HA 0.739 4.909 4.170 -0.000 0.000 0.298 117 I C -1.841 174.133 176.117 -0.239 0.000 0.998 117 I CA -1.231 60.087 61.300 0.029 0.000 1.137 117 I CB 0.976 39.096 38.000 0.200 0.000 1.310 117 I HN 0.698 nan 8.210 nan 0.000 0.445 118 F N 7.030 126.954 119.950 -0.044 0.000 2.493 118 F HA 0.569 5.095 4.527 -0.000 0.000 0.329 118 F C -2.297 173.319 175.800 -0.306 0.000 1.126 118 F CA -2.603 55.298 58.000 -0.165 0.000 0.937 118 F CB 1.134 40.069 39.000 -0.109 0.000 1.146 118 F HN 0.257 nan 8.300 nan 0.000 0.442 119 P HA 0.240 nan 4.420 nan 0.000 0.274 119 P C -2.611 174.505 177.300 -0.306 0.000 1.237 119 P CA -1.488 61.237 63.100 -0.624 0.000 0.793 119 P CB 0.052 31.201 31.700 -0.920 0.000 0.977 120 P HA -0.029 nan 4.420 nan 0.000 0.260 120 P C -0.034 177.144 177.300 -0.204 0.000 1.185 120 P CA 0.437 63.323 63.100 -0.357 0.000 0.763 120 P CB -0.252 31.072 31.700 -0.627 0.000 0.776 121 S N 1.852 117.469 115.700 -0.138 0.000 2.558 121 S HA -0.027 4.443 4.470 -0.000 0.000 0.293 121 S C 1.524 176.084 174.600 -0.067 0.000 1.292 121 S CA 0.169 58.321 58.200 -0.081 0.000 1.063 121 S CB 0.166 63.328 63.200 -0.063 0.000 0.831 121 S HN 0.514 nan 8.310 nan 0.000 0.499 122 S N 1.203 116.881 115.700 -0.037 0.000 2.440 122 S HA -0.249 4.220 4.470 -0.000 0.000 0.240 122 S C 1.505 176.093 174.600 -0.020 0.000 1.014 122 S CA 1.196 59.385 58.200 -0.018 0.000 0.980 122 S CB -0.638 62.560 63.200 -0.003 0.000 0.775 122 S HN 0.915 nan 8.310 nan 0.000 0.499 123 E N 0.986 121.169 120.200 -0.027 0.000 2.112 123 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 123 E C 2.315 178.896 176.600 -0.032 0.000 0.979 123 E CA 0.833 57.218 56.400 -0.025 0.000 0.814 123 E CB -0.217 29.468 29.700 -0.025 0.000 0.762 123 E HN 0.788 nan 8.360 nan 0.000 0.460 124 Q N 0.359 120.129 119.800 -0.049 0.000 2.137 124 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 124 Q C 2.332 178.302 176.000 -0.051 0.000 0.960 124 Q CA 0.746 56.514 55.803 -0.058 0.000 0.847 124 Q CB 0.039 28.725 28.738 -0.086 0.000 0.915 124 Q HN 0.344 nan 8.270 nan 0.000 0.448 125 L N 0.229 121.421 121.223 -0.051 0.000 2.042 125 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 125 L C 2.448 179.314 176.870 -0.005 0.000 1.076 125 L CA 1.693 56.519 54.840 -0.024 0.000 0.749 125 L CB -0.659 41.399 42.059 -0.001 0.000 0.893 125 L HN 0.239 nan 8.230 nan 0.000 0.432 126 T N -1.562 112.988 114.554 -0.006 0.000 2.867 126 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 126 T C 2.169 176.865 174.700 -0.006 0.000 1.057 126 T CA 1.471 63.570 62.100 -0.002 0.000 1.136 126 T CB -0.062 68.805 68.868 -0.002 0.000 0.874 126 T HN 0.275 nan 8.240 nan 0.000 0.466 127 S N -0.411 115.280 115.700 -0.014 0.000 2.345 127 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 127 S C 1.845 176.437 174.600 -0.013 0.000 1.031 127 S CA 1.825 60.016 58.200 -0.016 0.000 0.996 127 S CB -0.269 62.917 63.200 -0.024 0.000 0.882 127 S HN 0.705 nan 8.310 nan 0.000 0.445 128 G N -1.294 107.497 108.800 -0.016 0.000 3.914 128 G HA2 0.259 4.219 3.960 -0.000 0.000 0.187 128 G HA3 0.259 4.219 3.960 -0.000 0.000 0.187 128 G C 0.286 175.179 174.900 -0.012 0.000 0.927 128 G CA 0.275 45.368 45.100 -0.010 0.000 0.893 128 G HN 0.832 nan 8.290 nan 0.000 0.354 129 G N -0.352 108.430 108.800 -0.030 0.000 3.107 129 G HA2 0.802 4.762 3.960 -0.000 0.000 0.232 129 G HA3 0.802 4.762 3.960 -0.000 0.000 0.232 129 G C -0.811 174.040 174.900 -0.082 0.000 1.339 129 G CA -0.032 45.043 45.100 -0.042 0.000 1.033 129 G HN 1.499 nan 8.290 nan 0.000 0.567 130 A N -0.477 122.266 122.820 -0.128 0.000 2.550 130 A HA 0.636 4.956 4.320 -0.000 0.000 0.282 130 A C -0.613 176.799 177.584 -0.285 0.000 1.071 130 A CA -0.361 51.522 52.037 -0.257 0.000 0.838 130 A CB 0.993 19.767 19.000 -0.377 0.000 1.361 130 A HN 0.761 nan 8.150 nan 0.000 0.408 131 S N 1.251 116.793 115.700 -0.264 0.000 2.422 131 S HA 0.470 4.940 4.470 -0.000 0.000 0.308 131 S C -0.075 174.362 174.600 -0.272 0.000 1.097 131 S CA -0.469 57.586 58.200 -0.241 0.000 1.099 131 S CB 1.303 64.401 63.200 -0.171 0.000 0.976 131 S HN 0.655 nan 8.310 nan 0.000 0.471 132 V N 5.040 124.772 119.914 -0.303 0.000 2.353 132 V HA 0.234 4.353 4.120 -0.000 0.000 0.264 132 V C 0.155 176.193 176.094 -0.094 0.000 1.049 132 V CA -0.499 61.672 62.300 -0.215 0.000 0.896 132 V CB 0.591 32.255 31.823 -0.265 0.000 1.025 132 V HN 0.670 nan 8.190 nan 0.000 0.475 133 V N 4.162 124.052 119.914 -0.041 0.000 2.686 133 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 133 V C 0.167 176.283 176.094 0.037 0.000 1.057 133 V CA -0.413 61.824 62.300 -0.105 0.000 1.012 133 V CB 1.648 33.242 31.823 -0.383 0.000 1.006 133 V HN 0.963 nan 8.190 nan 0.000 0.477 134 c N 5.342 123.890 118.600 -0.087 0.000 2.608 134 c HA 0.723 5.293 4.570 -0.000 0.000 0.325 134 c C -1.211 172.748 174.090 -0.218 0.000 1.147 134 c CA -0.699 55.601 56.329 -0.048 0.000 1.359 134 c CB 0.335 42.852 42.510 0.010 0.000 1.912 134 c HN 0.665 nan 8.230 nan 0.000 0.466 135 F N 6.348 126.418 119.950 0.200 0.000 2.444 135 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 135 F C 0.026 175.894 175.800 0.113 0.000 1.121 135 F CA -1.093 56.993 58.000 0.144 0.000 0.997 135 F CB 1.460 40.565 39.000 0.175 0.000 1.130 135 F HN 0.247 nan 8.300 nan 0.000 0.454 136 L N 4.320 125.725 121.223 0.304 0.000 2.321 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 136 L C -0.341 176.786 176.870 0.428 0.000 1.050 136 L CA -0.229 54.753 54.840 0.238 0.000 0.893 136 L CB 0.056 42.156 42.059 0.068 0.000 1.272 136 L HN 0.646 nan 8.230 nan 0.000 0.435 137 N N 3.216 122.121 118.700 0.341 0.000 2.466 137 N HA 0.331 5.071 4.740 -0.000 0.000 0.294 137 N C -0.270 175.395 175.510 0.258 0.000 1.129 137 N CA -0.838 52.372 53.050 0.266 0.000 0.931 137 N CB 0.891 39.458 38.487 0.135 0.000 1.193 137 N HN 0.372 nan 8.380 nan 0.000 0.500 138 N N 1.267 120.017 118.700 0.082 0.000 2.629 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.278 138 N C -1.597 173.988 175.510 0.124 0.000 1.102 138 N CA 1.082 54.144 53.050 0.020 0.000 0.759 138 N CB -1.166 37.341 38.487 0.033 0.000 0.911 138 N HN 0.432 nan 8.380 nan 0.000 0.553 139 F N -0.882 119.122 119.950 0.090 0.000 2.588 139 F HA 0.760 5.286 4.527 -0.000 0.000 0.310 139 F C -0.944 175.009 175.800 0.254 0.000 1.082 139 F CA -1.402 56.631 58.000 0.055 0.000 0.929 139 F CB 1.368 40.234 39.000 -0.224 0.000 1.254 139 F HN 0.056 nan 8.300 nan 0.000 0.455 140 Y N 2.903 123.434 120.300 0.385 0.000 2.504 140 Y HA 0.701 5.251 4.550 -0.000 0.000 0.344 140 Y C -2.979 173.253 175.900 0.553 0.000 1.023 140 Y CA -2.535 55.829 58.100 0.440 0.000 1.020 140 Y CB 2.856 41.477 38.460 0.269 0.000 1.282 140 Y HN 0.452 nan 8.280 nan 0.000 0.454 141 P HA 0.166 nan 4.420 nan 0.000 0.277 141 P C 0.040 177.320 177.300 -0.034 0.000 1.276 141 P CA -0.134 62.593 63.100 -0.622 0.000 0.788 141 P CB 0.856 32.271 31.700 -0.475 0.000 1.114 142 K N -0.010 120.153 120.400 -0.394 0.000 2.097 142 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 142 K C 0.299 176.895 176.600 -0.006 0.000 1.049 142 K CA 1.166 57.111 56.287 -0.570 0.000 0.933 142 K CB -0.511 31.208 32.500 -1.302 0.000 0.717 142 K HN 0.370 nan 8.250 nan 0.000 0.442 143 D N 1.233 121.603 120.400 -0.050 0.000 2.349 143 D HA 0.018 4.657 4.640 -0.000 0.000 0.266 143 D C -0.543 175.843 176.300 0.143 0.000 1.293 143 D CA 0.260 54.252 54.000 -0.013 0.000 0.926 143 D CB 0.206 40.950 40.800 -0.093 0.000 1.090 143 D HN 0.132 nan 8.370 nan 0.000 0.502 144 I N 3.176 123.818 120.570 0.119 0.000 3.294 144 I HA 0.556 4.726 4.170 -0.000 0.000 0.311 144 I C -1.032 175.113 176.117 0.047 0.000 1.111 144 I CA -1.010 60.300 61.300 0.017 0.000 0.976 144 I CB 2.138 39.862 38.000 -0.460 0.000 1.260 144 I HN 0.430 nan 8.210 nan 0.000 0.474 145 N N 1.453 120.150 118.700 -0.006 0.000 2.635 145 N HA 0.485 5.225 4.740 -0.000 0.000 0.260 145 N C -1.753 173.738 175.510 -0.031 0.000 1.078 145 N CA -0.482 52.585 53.050 0.028 0.000 1.012 145 N CB 1.701 40.199 38.487 0.020 0.000 1.677 145 N HN 0.395 nan 8.380 nan 0.000 0.514 146 V N -0.004 119.894 119.914 -0.026 0.000 2.962 146 V HA 0.816 4.935 4.120 -0.000 0.000 0.313 146 V C -1.075 174.958 176.094 -0.103 0.000 1.099 146 V CA -0.817 61.411 62.300 -0.119 0.000 0.971 146 V CB 1.801 33.495 31.823 -0.214 0.000 1.028 146 V HN 0.745 nan 8.190 nan 0.000 0.430 147 K N 1.918 122.221 120.400 -0.161 0.000 2.427 147 K HA 0.582 4.901 4.320 -0.000 0.000 0.252 147 K C -1.835 174.678 176.600 -0.146 0.000 0.931 147 K CA -0.664 55.575 56.287 -0.080 0.000 0.793 147 K CB 1.999 34.486 32.500 -0.022 0.000 1.211 147 K HN 0.711 nan 8.250 nan 0.000 0.426 148 W N 2.602 123.908 121.300 0.009 0.000 2.316 148 W HA 0.335 4.995 4.660 -0.000 0.000 0.311 148 W C -0.064 176.446 176.519 -0.015 0.000 1.217 148 W CA -0.359 56.994 57.345 0.012 0.000 1.199 148 W CB 1.400 30.878 29.460 0.030 0.000 1.202 148 W HN 0.308 nan 8.180 nan 0.000 0.528 149 K N 4.693 125.226 120.400 0.223 0.000 2.292 149 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 149 K C -0.872 175.736 176.600 0.013 0.000 0.940 149 K CA -0.811 55.520 56.287 0.074 0.000 0.811 149 K CB 1.902 34.405 32.500 0.005 0.000 1.120 149 K HN 0.353 nan 8.250 nan 0.000 0.428 150 I N 2.293 122.783 120.570 -0.134 0.000 2.447 150 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 150 I C -0.796 175.105 176.117 -0.361 0.000 1.023 150 I CA -0.740 60.332 61.300 -0.381 0.000 1.083 150 I CB 1.790 39.454 38.000 -0.560 0.000 1.245 150 I HN 0.621 nan 8.210 nan 0.000 0.434 151 D N 5.560 125.764 120.400 -0.328 0.000 2.697 151 D HA -0.181 4.459 4.640 -0.000 0.000 0.238 151 D C 1.171 177.396 176.300 -0.125 0.000 1.152 151 D CA 1.701 55.587 54.000 -0.189 0.000 0.666 151 D CB -0.729 40.004 40.800 -0.111 0.000 1.037 151 D HN 1.152 nan 8.370 nan 0.000 0.423 152 G N -0.659 108.074 108.800 -0.111 0.000 3.078 152 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.227 152 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.227 152 G C 0.656 175.516 174.900 -0.067 0.000 1.306 152 G CA 1.054 46.110 45.100 -0.073 0.000 0.841 152 G HN 1.036 nan 8.290 nan 0.000 0.530 153 S N 1.358 117.011 115.700 -0.078 0.000 2.580 153 S HA 0.447 4.917 4.470 -0.000 0.000 0.261 153 S C 0.220 174.779 174.600 -0.068 0.000 1.366 153 S CA 1.305 59.465 58.200 -0.068 0.000 0.996 153 S CB 0.776 63.930 63.200 -0.077 0.000 0.902 153 S HN 1.548 nan 8.310 nan 0.000 0.566 154 E N 0.874 121.051 120.200 -0.038 0.000 2.343 154 E HA 0.692 5.042 4.350 -0.000 0.000 0.278 154 E C -0.782 175.827 176.600 0.016 0.000 0.910 154 E CA -0.919 55.480 56.400 -0.001 0.000 0.757 154 E CB 1.233 30.944 29.700 0.019 0.000 1.218 154 E HN 0.622 nan 8.360 nan 0.000 0.435 155 R N 0.583 121.114 120.500 0.053 0.000 2.781 155 R HA 0.351 4.691 4.340 -0.000 0.000 0.269 155 R C -1.068 175.297 176.300 0.108 0.000 1.025 155 R CA -0.447 55.686 56.100 0.054 0.000 0.914 155 R CB 1.581 31.888 30.300 0.012 0.000 1.236 155 R HN 0.832 nan 8.270 nan 0.000 0.465 156 Q N 0.640 120.490 119.800 0.084 0.000 2.074 156 Q HA 0.204 4.543 4.340 -0.000 0.000 0.265 156 Q C -1.163 174.873 176.000 0.060 0.000 0.855 156 Q CA -0.256 55.613 55.803 0.109 0.000 1.083 156 Q CB 0.497 29.305 28.738 0.117 0.000 1.260 156 Q HN 0.439 nan 8.270 nan 0.000 0.427 157 N N 0.370 119.087 118.700 0.027 0.000 2.439 157 N HA 0.399 5.138 4.740 -0.000 0.000 0.249 157 N C 0.423 175.924 175.510 -0.015 0.000 1.003 157 N CA 0.646 53.703 53.050 0.012 0.000 0.942 157 N CB 0.720 39.214 38.487 0.012 0.000 1.115 157 N HN 0.488 nan 8.380 nan 0.000 0.505 158 G N 1.713 110.506 108.800 -0.013 0.000 2.144 158 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 158 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 158 G C -0.104 174.760 174.900 -0.060 0.000 0.988 158 G CA -0.080 44.999 45.100 -0.035 0.000 0.659 158 G HN 0.499 nan 8.290 nan 0.000 0.522 159 V N 1.078 120.970 119.914 -0.036 0.000 2.583 159 V HA 0.609 4.729 4.120 -0.000 0.000 0.287 159 V C 0.749 176.845 176.094 0.004 0.000 1.051 159 V CA -0.267 62.016 62.300 -0.028 0.000 1.010 159 V CB 1.840 33.711 31.823 0.080 0.000 0.988 159 V HN 0.469 nan 8.190 nan 0.000 0.478 160 L N 5.824 127.039 121.223 -0.013 0.000 2.318 160 L HA 0.531 4.870 4.340 -0.000 0.000 0.277 160 L C -0.123 176.712 176.870 -0.058 0.000 1.008 160 L CA -0.101 54.724 54.840 -0.025 0.000 0.846 160 L CB 0.594 42.631 42.059 -0.037 0.000 1.220 160 L HN 0.747 nan 8.230 nan 0.000 0.423 161 N N 2.555 121.184 118.700 -0.118 0.000 2.485 161 N HA 0.628 5.367 4.740 -0.000 0.000 0.280 161 N C -1.153 174.054 175.510 -0.505 0.000 1.205 161 N CA -0.749 52.098 53.050 -0.339 0.000 0.959 161 N CB 1.803 40.022 38.487 -0.448 0.000 1.206 161 N HN 0.390 nan 8.380 nan 0.000 0.545 162 S N 0.150 115.369 115.700 -0.802 0.000 2.583 162 S HA 0.271 4.741 4.470 -0.000 0.000 0.294 162 S C -2.051 172.262 174.600 -0.478 0.000 1.121 162 S CA -0.700 57.185 58.200 -0.525 0.000 0.910 162 S CB 0.482 63.596 63.200 -0.144 0.000 1.102 162 S HN 0.508 nan 8.310 nan 0.000 0.451 163 W N 2.908 124.285 121.300 0.129 0.000 2.639 163 W HA 0.478 5.138 4.660 -0.000 0.000 0.347 163 W C 0.650 177.245 176.519 0.127 0.000 1.067 163 W CA -0.774 56.662 57.345 0.151 0.000 1.218 163 W CB 1.518 31.069 29.460 0.152 0.000 1.393 163 W HN 0.759 nan 8.180 nan 0.000 0.557 164 T N -1.561 113.197 114.554 0.339 0.000 2.927 164 T HA 0.253 4.603 4.350 -0.000 0.000 0.281 164 T C -0.045 174.812 174.700 0.262 0.000 0.998 164 T CA -0.607 61.627 62.100 0.223 0.000 1.019 164 T CB 1.916 70.857 68.868 0.123 0.000 1.061 164 T HN 0.200 nan 8.240 nan 0.000 0.518 165 D N 0.411 120.918 120.400 0.178 0.000 2.411 165 D HA 0.128 4.768 4.640 -0.000 0.000 0.251 165 D C 0.297 176.626 176.300 0.049 0.000 1.201 165 D CA -0.271 53.835 54.000 0.177 0.000 0.996 165 D CB 0.707 41.571 40.800 0.108 0.000 1.101 165 D HN 0.668 nan 8.370 nan 0.000 0.504 166 Q N 0.932 120.693 119.800 -0.065 0.000 2.269 166 Q HA -0.074 4.266 4.340 -0.000 0.000 0.300 166 Q C -0.447 175.439 176.000 -0.190 0.000 1.070 166 Q CA 0.105 55.685 55.803 -0.372 0.000 0.957 166 Q CB 0.485 29.026 28.738 -0.329 0.000 1.131 166 Q HN 0.242 nan 8.270 nan 0.000 0.377 167 D N 1.647 121.918 120.400 -0.215 0.000 2.400 167 D HA -0.006 4.634 4.640 -0.000 0.000 0.238 167 D C 0.337 176.595 176.300 -0.070 0.000 1.157 167 D CA 0.332 54.261 54.000 -0.117 0.000 0.889 167 D CB 1.066 41.791 40.800 -0.124 0.000 1.199 167 D HN 0.550 nan 8.370 nan 0.000 0.436 168 S N 2.375 118.059 115.700 -0.027 0.000 2.349 168 S HA -0.185 4.284 4.470 -0.000 0.000 0.216 168 S C 1.559 176.169 174.600 0.016 0.000 1.033 168 S CA 1.427 59.648 58.200 0.034 0.000 1.021 168 S CB -0.195 63.035 63.200 0.049 0.000 0.968 168 S HN 0.518 nan 8.310 nan 0.000 0.426 169 K N 1.605 121.964 120.400 -0.067 0.000 1.975 169 K HA 0.054 4.374 4.320 -0.000 0.000 0.210 169 K C 1.796 178.292 176.600 -0.174 0.000 1.041 169 K CA 1.258 57.432 56.287 -0.187 0.000 0.942 169 K CB -0.790 31.612 32.500 -0.164 0.000 0.729 169 K HN 0.137 nan 8.250 nan 0.000 0.439 170 D N 0.980 121.304 120.400 -0.126 0.000 2.350 170 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 170 D C -0.460 175.768 176.300 -0.120 0.000 0.968 170 D CA 0.956 54.887 54.000 -0.114 0.000 0.894 170 D CB -0.205 40.541 40.800 -0.091 0.000 0.909 170 D HN 0.253 nan 8.370 nan 0.000 0.520 171 S N -1.683 113.944 115.700 -0.121 0.000 3.477 171 S HA -0.235 4.235 4.470 -0.000 0.000 0.371 171 S C 0.306 174.790 174.600 -0.193 0.000 0.965 171 S CA 0.866 58.984 58.200 -0.136 0.000 1.239 171 S CB -2.594 60.555 63.200 -0.086 0.000 0.918 171 S HN 0.354 nan 8.310 nan 0.000 0.498 172 T N -0.196 114.205 114.554 -0.255 0.000 2.831 172 T HA 0.708 5.058 4.350 -0.000 0.000 0.287 172 T C -1.543 172.839 174.700 -0.530 0.000 1.070 172 T CA -0.706 61.233 62.100 -0.268 0.000 1.010 172 T CB 0.887 69.682 68.868 -0.122 0.000 1.264 172 T HN 0.347 nan 8.240 nan 0.000 0.532 173 Y N 0.646 120.740 120.300 -0.344 0.000 2.393 173 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 173 Y C 0.341 175.627 175.900 -1.024 0.000 0.988 173 Y CA -0.670 57.083 58.100 -0.579 0.000 1.078 173 Y CB 2.250 40.364 38.460 -0.577 0.000 1.203 173 Y HN 0.441 nan 8.280 nan 0.000 0.453 174 S N 4.323 119.881 115.700 -0.237 0.000 2.513 174 S HA 0.682 5.152 4.470 -0.000 0.000 0.299 174 S C -0.965 173.827 174.600 0.320 0.000 1.087 174 S CA -0.897 57.326 58.200 0.038 0.000 1.012 174 S CB 1.698 64.928 63.200 0.049 0.000 1.044 174 S HN 0.713 nan 8.310 nan 0.000 0.485 175 M N 2.220 122.117 119.600 0.495 0.000 2.530 175 M HA 0.631 5.110 4.480 -0.000 0.000 0.307 175 M C -1.243 175.165 176.300 0.180 0.000 1.161 175 M CA -0.385 55.074 55.300 0.265 0.000 0.903 175 M CB 2.036 34.791 32.600 0.258 0.000 1.711 175 M HN 0.623 nan 8.290 nan 0.000 0.451 176 S N 2.048 117.765 115.700 0.029 0.000 2.561 176 S HA 0.615 5.085 4.470 -0.000 0.000 0.303 176 S C -1.431 173.121 174.600 -0.081 0.000 1.110 176 S CA -0.482 57.772 58.200 0.089 0.000 1.034 176 S CB 1.584 64.929 63.200 0.241 0.000 1.010 176 S HN 0.729 nan 8.310 nan 0.000 0.482 177 S N 3.462 119.143 115.700 -0.031 0.000 2.552 177 S HA 0.675 5.144 4.470 -0.000 0.000 0.314 177 S C -1.055 173.663 174.600 0.198 0.000 1.099 177 S CA -0.338 57.898 58.200 0.061 0.000 1.070 177 S CB 1.127 64.400 63.200 0.122 0.000 0.998 177 S HN 0.705 nan 8.310 nan 0.000 0.474 178 T N 6.058 120.667 114.554 0.091 0.000 2.864 178 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 178 T C -0.287 174.333 174.700 -0.135 0.000 1.011 178 T CA -0.570 61.524 62.100 -0.010 0.000 0.975 178 T CB 0.558 69.376 68.868 -0.083 0.000 0.962 178 T HN 0.730 nan 8.240 nan 0.000 0.448 179 L N 2.635 123.611 121.223 -0.411 0.000 2.281 179 L HA 0.749 5.089 4.340 -0.000 0.000 0.285 179 L C 0.249 176.908 176.870 -0.352 0.000 1.074 179 L CA -0.640 53.904 54.840 -0.494 0.000 0.817 179 L CB 0.481 41.984 42.059 -0.926 0.000 1.168 179 L HN 0.551 nan 8.230 nan 0.000 0.434 180 T N 2.948 117.373 114.554 -0.216 0.000 2.767 180 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 180 T C -0.161 174.466 174.700 -0.121 0.000 0.963 180 T CA -0.628 61.375 62.100 -0.162 0.000 1.019 180 T CB 1.420 70.221 68.868 -0.112 0.000 0.923 180 T HN 0.633 nan 8.240 nan 0.000 0.468 181 L N 1.783 122.940 121.223 -0.109 0.000 2.230 181 L HA 0.628 4.968 4.340 -0.000 0.000 0.255 181 L C 0.738 177.595 176.870 -0.022 0.000 1.039 181 L CA -1.317 53.500 54.840 -0.038 0.000 0.846 181 L CB 2.029 44.101 42.059 0.021 0.000 1.419 181 L HN 0.672 nan 8.230 nan 0.000 0.435 182 T N -1.698 112.868 114.554 0.020 0.000 2.770 182 T HA 0.101 4.451 4.350 -0.000 0.000 0.281 182 T C 0.845 175.580 174.700 0.057 0.000 0.981 182 T CA -0.597 61.517 62.100 0.024 0.000 0.955 182 T CB 1.110 69.996 68.868 0.030 0.000 1.060 182 T HN 0.535 nan 8.240 nan 0.000 0.531 183 K N 0.099 120.530 120.400 0.053 0.000 2.057 183 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 183 K C 1.435 178.108 176.600 0.123 0.000 1.050 183 K CA 1.460 57.804 56.287 0.095 0.000 0.935 183 K CB -0.135 32.402 32.500 0.060 0.000 0.715 183 K HN 0.438 nan 8.250 nan 0.000 0.439 184 D N 0.910 121.355 120.400 0.075 0.000 2.117 184 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 184 D C 1.858 178.199 176.300 0.068 0.000 0.982 184 D CA 0.912 54.945 54.000 0.055 0.000 0.828 184 D CB -0.157 40.661 40.800 0.030 0.000 0.967 184 D HN 0.259 nan 8.370 nan 0.000 0.464 185 E N 0.295 120.551 120.200 0.092 0.000 2.038 185 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 185 E C 2.157 178.887 176.600 0.216 0.000 1.000 185 E CA 0.821 57.298 56.400 0.128 0.000 0.803 185 E CB -0.570 29.201 29.700 0.118 0.000 0.750 185 E HN 0.441 nan 8.360 nan 0.000 0.448 186 Y N 1.901 122.260 120.300 0.097 0.000 2.293 186 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 186 Y C 1.985 177.995 175.900 0.183 0.000 1.137 186 Y CA 1.224 59.409 58.100 0.142 0.000 1.202 186 Y CB 0.177 38.630 38.460 -0.010 0.000 0.990 186 Y HN -0.068 nan 8.280 nan 0.000 0.537 187 E N 0.376 120.601 120.200 0.042 0.000 2.274 187 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 187 E C 1.913 178.455 176.600 -0.096 0.000 0.996 187 E CA 0.699 57.064 56.400 -0.059 0.000 0.840 187 E CB -0.122 29.587 29.700 0.015 0.000 0.772 187 E HN 0.574 nan 8.360 nan 0.000 0.491 188 R N -0.181 120.257 120.500 -0.102 0.000 2.299 188 R HA 0.042 4.382 4.340 -0.000 0.000 0.197 188 R C 0.535 176.553 176.300 -0.470 0.000 0.971 188 R CA 0.452 56.396 56.100 -0.259 0.000 1.030 188 R CB 0.273 30.396 30.300 -0.295 0.000 0.932 188 R HN 0.155 nan 8.270 nan 0.000 0.477 189 H N -1.313 117.703 119.070 -0.091 0.000 2.834 189 H HA 0.319 4.875 4.556 -0.000 0.000 0.369 189 H C 0.257 175.444 175.328 -0.235 0.000 1.174 189 H CA -0.744 55.187 56.048 -0.195 0.000 1.165 189 H CB 1.738 31.310 29.762 -0.317 0.000 1.820 189 H HN -0.061 nan 8.280 nan 0.000 0.558 190 N N -0.169 118.437 118.700 -0.157 0.000 2.724 190 N HA -0.058 4.682 4.740 -0.000 0.000 0.226 190 N C 0.486 175.838 175.510 -0.263 0.000 1.030 190 N CA 0.052 53.012 53.050 -0.150 0.000 1.038 190 N CB 0.268 38.700 38.487 -0.091 0.000 1.475 190 N HN 0.262 nan 8.380 nan 0.000 0.472 191 S N 0.460 115.962 115.700 -0.330 0.000 2.510 191 S HA 0.191 4.661 4.470 -0.000 0.000 0.279 191 S C -1.285 172.959 174.600 -0.594 0.000 1.284 191 S CA -0.243 57.750 58.200 -0.344 0.000 1.059 191 S CB -0.306 62.763 63.200 -0.219 0.000 0.901 191 S HN 0.154 nan 8.310 nan 0.000 0.491 192 Y N 3.188 123.244 120.300 -0.407 0.000 2.426 192 Y HA 0.313 4.863 4.550 -0.000 0.000 0.325 192 Y C 0.488 176.321 175.900 -0.113 0.000 0.989 192 Y CA -0.637 57.281 58.100 -0.303 0.000 1.284 192 Y CB 1.564 39.694 38.460 -0.550 0.000 1.104 192 Y HN 0.523 nan 8.280 nan 0.000 0.481 193 T N 1.764 116.399 114.554 0.136 0.000 2.895 193 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 193 T C -0.936 173.778 174.700 0.024 0.000 1.014 193 T CA -0.550 61.597 62.100 0.077 0.000 1.037 193 T CB 1.389 70.255 68.868 -0.003 0.000 1.006 193 T HN 0.652 nan 8.240 nan 0.000 0.468 194 c N 4.062 122.573 118.600 -0.148 0.000 2.437 194 c HA 0.442 5.012 4.570 -0.000 0.000 0.307 194 c C -0.238 173.667 174.090 -0.309 0.000 1.093 194 c CA -0.589 55.448 56.329 -0.488 0.000 1.463 194 c CB -1.257 40.901 42.510 -0.587 0.000 1.926 194 c HN 0.904 nan 8.230 nan 0.000 0.420 195 E N 3.453 123.486 120.200 -0.279 0.000 2.156 195 E HA 0.591 4.940 4.350 -0.000 0.000 0.279 195 E C -0.338 176.156 176.600 -0.177 0.000 0.965 195 E CA -0.169 56.127 56.400 -0.172 0.000 0.789 195 E CB 1.779 31.411 29.700 -0.112 0.000 1.098 195 E HN 0.788 nan 8.360 nan 0.000 0.397 196 A N 2.603 125.343 122.820 -0.135 0.000 2.291 196 A HA 0.422 4.742 4.320 -0.000 0.000 0.311 196 A C -0.127 177.412 177.584 -0.076 0.000 1.224 196 A CA -0.797 51.166 52.037 -0.125 0.000 0.821 196 A CB 0.793 19.705 19.000 -0.147 0.000 1.172 196 A HN 0.567 nan 8.150 nan 0.000 0.494 197 T N 0.426 114.947 114.554 -0.056 0.000 2.767 197 T HA 0.629 4.978 4.350 -0.000 0.000 0.284 197 T C -0.500 174.213 174.700 0.021 0.000 0.973 197 T CA -0.317 61.771 62.100 -0.020 0.000 0.996 197 T CB 0.806 69.659 68.868 -0.026 0.000 0.927 197 T HN 0.764 nan 8.240 nan 0.000 0.456 198 H N 0.943 119.959 119.070 -0.090 0.000 2.928 198 H HA 0.427 4.983 4.556 -0.000 0.000 0.371 198 H C 0.953 176.256 175.328 -0.042 0.000 1.186 198 H CA -1.052 54.941 56.048 -0.091 0.000 1.134 198 H CB 2.296 31.985 29.762 -0.121 0.000 1.824 198 H HN 0.659 nan 8.280 nan 0.000 0.554 199 K N 1.140 121.103 120.400 -0.728 0.000 2.160 199 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 199 K C 1.526 177.985 176.600 -0.235 0.000 1.047 199 K CA 1.951 57.976 56.287 -0.436 0.000 0.930 199 K CB -0.151 32.070 32.500 -0.466 0.000 0.720 199 K HN 0.622 nan 8.250 nan 0.000 0.450 200 T N -0.617 113.834 114.554 -0.172 0.000 2.699 200 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 200 T C 0.670 175.398 174.700 0.047 0.000 1.036 200 T CA 1.555 63.700 62.100 0.075 0.000 1.147 200 T CB -0.077 68.971 68.868 0.301 0.000 0.862 200 T HN 0.282 nan 8.240 nan 0.000 0.446 201 S N -1.632 114.089 115.700 0.035 0.000 2.569 201 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 201 S C 0.653 175.253 174.600 -0.000 0.000 1.111 201 S CA -0.195 58.018 58.200 0.022 0.000 0.887 201 S CB 1.740 64.962 63.200 0.036 0.000 1.095 201 S HN 0.149 nan 8.310 nan 0.000 0.476 202 T N 1.737 116.288 114.554 -0.004 0.000 3.054 202 T HA 0.208 4.558 4.350 -0.000 0.000 0.259 202 T C 0.229 174.924 174.700 -0.008 0.000 1.092 202 T CA 0.512 62.605 62.100 -0.012 0.000 1.121 202 T CB -0.207 68.653 68.868 -0.012 0.000 0.912 202 T HN 0.506 nan 8.240 nan 0.000 0.489 203 S N 3.660 119.358 115.700 -0.002 0.000 2.411 203 S HA 0.415 4.885 4.470 -0.000 0.000 0.294 203 S C -2.583 172.015 174.600 -0.003 0.000 1.115 203 S CA -1.039 57.159 58.200 -0.003 0.000 1.071 203 S CB 1.169 64.368 63.200 -0.000 0.000 0.967 203 S HN 0.302 nan 8.310 nan 0.000 0.488 204 P HA 0.086 nan 4.420 nan 0.000 0.263 204 P C -0.281 177.007 177.300 -0.021 0.000 1.195 204 P CA 0.006 63.094 63.100 -0.019 0.000 0.762 204 P CB 0.146 31.828 31.700 -0.030 0.000 0.799 205 I N 2.991 123.548 120.570 -0.021 0.000 2.618 205 I HA 0.094 4.263 4.170 -0.000 0.000 0.284 205 I C 0.249 176.342 176.117 -0.040 0.000 1.146 205 I CA 0.069 61.356 61.300 -0.021 0.000 1.425 205 I CB 0.362 38.353 38.000 -0.016 0.000 1.383 205 I HN 0.031 nan 8.210 nan 0.000 0.562 206 V N 6.670 126.566 119.914 -0.031 0.000 2.638 206 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 206 V C -0.205 175.874 176.094 -0.025 0.000 1.052 206 V CA -0.842 61.434 62.300 -0.040 0.000 0.885 206 V CB 2.022 33.826 31.823 -0.032 0.000 0.999 206 V HN 0.593 nan 8.190 nan 0.000 0.424 207 K N 1.978 122.360 120.400 -0.030 0.000 2.435 207 K HA 0.891 5.211 4.320 -0.000 0.000 0.251 207 K C -0.683 175.941 176.600 0.041 0.000 0.954 207 K CA -0.572 55.718 56.287 0.005 0.000 0.820 207 K CB 2.256 34.758 32.500 0.002 0.000 1.292 207 K HN 0.750 nan 8.250 nan 0.000 0.436 208 S N 0.762 116.521 115.700 0.099 0.000 2.611 208 S HA 0.815 5.284 4.470 -0.000 0.000 0.268 208 S C -1.979 172.776 174.600 0.259 0.000 1.156 208 S CA -0.799 57.487 58.200 0.142 0.000 0.817 208 S CB 0.681 63.906 63.200 0.043 0.000 1.122 208 S HN 0.492 nan 8.310 nan 0.000 0.466 209 F N 0.813 120.838 119.950 0.126 0.000 2.693 209 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 209 F C -1.295 174.597 175.800 0.153 0.000 1.129 209 F CA -0.902 57.168 58.000 0.117 0.000 0.948 209 F CB 1.060 40.129 39.000 0.115 0.000 1.315 209 F HN 0.515 nan 8.300 nan 0.000 0.447 210 N N 1.879 120.720 118.700 0.235 0.000 2.372 210 N HA 0.317 5.056 4.740 -0.000 0.000 0.291 210 N C 0.467 176.154 175.510 0.295 0.000 1.024 210 N CA -0.545 52.577 53.050 0.121 0.000 0.873 210 N CB 2.230 40.760 38.487 0.072 0.000 1.206 210 N HN 0.956 nan 8.380 nan 0.000 0.486 211 R N 2.713 123.349 120.500 0.226 0.000 2.152 211 R HA -0.055 4.284 4.340 -0.000 0.000 0.232 211 R C 0.592 176.985 176.300 0.156 0.000 1.117 211 R CA 1.234 57.491 56.100 0.261 0.000 0.981 211 R CB 0.235 30.564 30.300 0.048 0.000 0.870 211 R HN 0.549 nan 8.270 nan 0.000 0.451 212 N N 1.098 119.856 118.700 0.097 0.000 2.131 212 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 212 N C 1.410 176.965 175.510 0.074 0.000 1.055 212 N CA 1.679 54.767 53.050 0.064 0.000 0.853 212 N CB -0.625 37.881 38.487 0.032 0.000 1.035 212 N HN 0.400 nan 8.380 nan 0.000 0.440 213 E N 0.046 120.290 120.200 0.074 0.000 2.396 213 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 213 E C 0.773 177.417 176.600 0.073 0.000 1.023 213 E CA 0.277 56.715 56.400 0.065 0.000 0.857 213 E CB -0.230 29.506 29.700 0.060 0.000 0.775 213 E HN 0.185 nan 8.360 nan 0.000 0.525 214 C N 0.000 119.360 119.300 0.101 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.073 59.018 0.091 0.000 1.963 214 C CB 0.000 27.814 27.740 0.123 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568