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 1mrd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGKERQNGVL NSWTDQNSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.266 176.300 -0.057 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 V N 1.392 121.259 119.914 -0.079 0.000 2.455 2 V HA 0.328 4.446 4.120 -0.002 0.000 0.273 2 V C 0.395 176.458 176.094 -0.053 0.000 1.045 2 V CA -0.538 61.699 62.300 -0.105 0.000 0.976 2 V CB 1.102 32.833 31.823 -0.153 0.000 0.993 2 V HN 0.372 nan 8.190 nan 0.000 0.475 3 V N 7.287 127.181 119.914 -0.035 0.000 2.407 3 V HA 0.509 4.628 4.120 -0.002 0.000 0.278 3 V C -0.024 176.073 176.094 0.006 0.000 1.037 3 V CA -0.561 61.736 62.300 -0.006 0.000 0.900 3 V CB 1.419 33.246 31.823 0.006 0.000 0.983 3 V HN 0.816 nan 8.190 nan 0.000 0.459 4 M N 5.390 125.000 119.600 0.016 0.000 2.264 4 M HA 0.459 4.938 4.480 -0.002 0.000 0.352 4 M C -0.153 176.186 176.300 0.065 0.000 1.173 4 M CA 0.033 55.350 55.300 0.028 0.000 1.075 4 M CB 1.150 33.754 32.600 0.006 0.000 1.621 4 M HN 0.660 nan 8.290 nan 0.000 0.457 5 T N 3.257 117.859 114.554 0.080 0.000 2.848 5 T HA 0.483 4.832 4.350 -0.002 0.000 0.285 5 T C -0.354 174.423 174.700 0.128 0.000 0.995 5 T CA -0.719 61.438 62.100 0.096 0.000 0.970 5 T CB 1.790 70.706 68.868 0.079 0.000 0.976 5 T HN 0.484 nan 8.240 nan 0.000 0.441 6 Q N 1.516 121.403 119.800 0.145 0.000 2.293 6 Q HA 0.572 4.911 4.340 -0.002 0.000 0.261 6 Q C -0.760 175.326 176.000 0.143 0.000 0.960 6 Q CA -0.689 55.221 55.803 0.178 0.000 0.882 6 Q CB 1.890 30.759 28.738 0.219 0.000 1.275 6 Q HN 0.498 nan 8.270 nan 0.000 0.445 7 T N 4.575 119.216 114.554 0.144 0.000 2.847 7 T HA 0.463 4.812 4.350 -0.002 0.000 0.291 7 T C -2.458 172.299 174.700 0.095 0.000 0.998 7 T CA -1.205 60.957 62.100 0.104 0.000 0.967 7 T CB 1.473 70.394 68.868 0.088 0.000 0.954 7 T HN 0.403 nan 8.240 nan 0.000 0.441 8 P HA 0.439 nan 4.420 nan 0.000 0.289 8 P C 0.598 177.947 177.300 0.081 0.000 1.300 8 P CA -0.746 62.395 63.100 0.069 0.000 0.828 8 P CB 1.805 33.535 31.700 0.051 0.000 1.235 9 L N -1.262 120.005 121.223 0.074 0.000 2.313 9 L HA 0.147 4.485 4.340 -0.002 0.000 0.214 9 L C 1.112 178.025 176.870 0.071 0.000 1.119 9 L CA 1.269 56.156 54.840 0.078 0.000 0.809 9 L CB -0.398 41.703 42.059 0.071 0.000 0.933 9 L HN 0.571 nan 8.230 nan 0.000 0.449 10 S N -0.309 115.430 115.700 0.065 0.000 2.533 10 S HA 0.596 5.065 4.470 -0.002 0.000 0.271 10 S C -1.241 173.395 174.600 0.059 0.000 1.143 10 S CA -0.403 57.837 58.200 0.066 0.000 0.891 10 S CB 1.491 64.730 63.200 0.065 0.000 1.105 10 S HN -0.023 nan 8.310 nan 0.000 0.468 11 L N 4.158 125.418 121.223 0.061 0.000 2.491 11 L HA 0.650 4.989 4.340 -0.002 0.000 0.267 11 L C -2.807 174.095 176.870 0.053 0.000 0.971 11 L CA -1.253 53.614 54.840 0.045 0.000 0.857 11 L CB 2.593 44.663 42.059 0.018 0.000 1.226 11 L HN 0.381 nan 8.230 nan 0.000 0.408 12 P HA 0.266 nan 4.420 nan 0.000 0.292 12 P C -1.342 175.988 177.300 0.049 0.000 1.326 12 P CA -0.181 62.967 63.100 0.080 0.000 0.787 12 P CB 1.915 33.674 31.700 0.098 0.000 0.903 13 V N 3.121 123.057 119.914 0.036 0.000 2.841 13 V HA 0.393 4.512 4.120 -0.002 0.000 0.310 13 V C -0.357 175.734 176.094 -0.005 0.000 1.090 13 V CA -0.540 61.763 62.300 0.005 0.000 0.930 13 V CB 2.488 34.298 31.823 -0.023 0.000 1.014 13 V HN 0.490 nan 8.190 nan 0.000 0.425 14 S N 5.950 121.641 115.700 -0.015 0.000 2.592 14 S HA 0.541 5.010 4.470 -0.002 0.000 0.271 14 S C -0.117 174.457 174.600 -0.044 0.000 1.326 14 S CA -0.485 57.697 58.200 -0.030 0.000 1.024 14 S CB 0.885 64.070 63.200 -0.025 0.000 0.921 14 S HN 0.690 nan 8.310 nan 0.000 0.527 15 L N 2.130 123.321 121.223 -0.053 0.000 2.490 15 L HA 0.285 4.624 4.340 -0.002 0.000 0.274 15 L C 1.595 178.434 176.870 -0.052 0.000 1.201 15 L CA 0.625 55.432 54.840 -0.055 0.000 0.869 15 L CB -0.275 41.749 42.059 -0.058 0.000 1.123 15 L HN 1.089 nan 8.230 nan 0.000 0.484 16 G N 1.730 110.495 108.800 -0.058 0.000 2.258 16 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.233 16 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.233 16 G C 0.213 175.075 174.900 -0.063 0.000 1.006 16 G CA -0.094 44.971 45.100 -0.058 0.000 0.620 16 G HN 0.597 nan 8.290 nan 0.000 0.511 17 D N 0.957 121.320 120.400 -0.062 0.000 2.414 17 D HA 0.529 5.168 4.640 -0.002 0.000 0.251 17 D C 0.975 177.224 176.300 -0.085 0.000 1.252 17 D CA 0.071 54.033 54.000 -0.063 0.000 0.999 17 D CB 0.284 41.054 40.800 -0.050 0.000 1.093 17 D HN 0.532 nan 8.370 nan 0.000 0.515 18 Q N -0.574 119.175 119.800 -0.084 0.000 2.215 18 Q HA 0.702 5.041 4.340 -0.002 0.000 0.256 18 Q C -0.980 174.955 176.000 -0.109 0.000 0.972 18 Q CA -0.993 54.745 55.803 -0.108 0.000 0.889 18 Q CB 1.964 30.645 28.738 -0.095 0.000 1.281 18 Q HN 0.420 nan 8.270 nan 0.000 0.456 19 A N 0.956 123.689 122.820 -0.145 0.000 2.414 19 A HA 0.711 5.030 4.320 -0.002 0.000 0.306 19 A C -1.058 176.426 177.584 -0.168 0.000 1.054 19 A CA -0.631 51.316 52.037 -0.149 0.000 0.724 19 A CB 1.739 20.627 19.000 -0.187 0.000 1.267 19 A HN 0.550 nan 8.150 nan 0.000 0.418 20 S N 1.388 117.007 115.700 -0.134 0.000 2.707 20 S HA 0.563 5.032 4.470 -0.002 0.000 0.303 20 S C -0.747 173.791 174.600 -0.104 0.000 1.132 20 S CA -0.203 57.922 58.200 -0.125 0.000 1.046 20 S CB 0.631 63.787 63.200 -0.073 0.000 1.004 20 S HN 0.537 nan 8.310 nan 0.000 0.483 21 I N 2.192 122.672 120.570 -0.150 0.000 2.354 21 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 21 I C 0.321 176.488 176.117 0.083 0.000 0.989 21 I CA -0.330 60.937 61.300 -0.055 0.000 1.188 21 I CB 1.833 39.759 38.000 -0.124 0.000 1.342 21 I HN 0.466 nan 8.210 nan 0.000 0.457 22 S N 5.021 120.830 115.700 0.181 0.000 2.617 22 S HA 0.606 5.075 4.470 -0.002 0.000 0.283 22 S C -0.943 173.881 174.600 0.375 0.000 1.189 22 S CA -0.398 57.959 58.200 0.261 0.000 1.036 22 S CB 1.267 64.558 63.200 0.153 0.000 1.014 22 S HN 0.769 nan 8.310 nan 0.000 0.522 23 c N 4.440 123.280 118.600 0.401 0.000 2.686 23 c HA 0.793 5.362 4.570 -0.002 0.000 0.318 23 c C -0.892 173.352 174.090 0.258 0.000 1.160 23 c CA -0.596 55.909 56.329 0.294 0.000 1.396 23 c CB 1.007 43.613 42.510 0.160 0.000 1.924 23 c HN 1.083 nan 8.230 nan 0.000 0.471 24 R N 2.938 123.544 120.500 0.177 0.000 2.621 24 R HA 0.694 5.033 4.340 -0.002 0.000 0.284 24 R C -0.558 175.816 176.300 0.123 0.000 0.998 24 R CA -0.020 56.174 56.100 0.156 0.000 0.895 24 R CB 2.036 32.397 30.300 0.101 0.000 1.195 24 R HN 0.932 nan 8.270 nan 0.000 0.450 25 S N 1.176 116.960 115.700 0.140 0.000 2.565 25 S HA 0.168 4.637 4.470 -0.002 0.000 0.290 25 S C 0.989 175.616 174.600 0.046 0.000 1.150 25 S CA -0.351 57.900 58.200 0.085 0.000 1.058 25 S CB 1.834 65.102 63.200 0.114 0.000 1.032 25 S HN 0.734 nan 8.310 nan 0.000 0.510 26 S N 1.661 117.365 115.700 0.007 0.000 2.402 26 S HA -0.105 4.364 4.470 -0.002 0.000 0.229 26 S C 1.348 175.932 174.600 -0.027 0.000 1.021 26 S CA 1.115 59.308 58.200 -0.012 0.000 0.974 26 S CB -0.699 62.483 63.200 -0.030 0.000 0.800 26 S HN 1.212 nan 8.310 nan 0.000 0.484 27 S N 1.048 116.758 115.700 0.016 0.000 2.590 27 S HA 0.078 4.546 4.470 -0.002 0.000 0.281 27 S C 1.134 175.753 174.600 0.033 0.000 1.068 27 S CA 0.158 58.371 58.200 0.022 0.000 1.193 27 S CB -0.883 62.324 63.200 0.012 0.000 1.040 27 S HN 0.558 nan 8.310 nan 0.000 0.544 28 N N 2.626 121.357 118.700 0.051 0.000 2.571 28 N HA 0.236 4.975 4.740 -0.002 0.000 0.189 28 N C 1.398 176.940 175.510 0.052 0.000 1.154 28 N CA 1.388 54.474 53.050 0.060 0.000 0.907 28 N CB -0.549 37.991 38.487 0.088 0.000 0.977 28 N HN 0.880 nan 8.380 nan 0.000 0.449 29 G N -0.837 107.987 108.800 0.040 0.000 2.258 29 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.233 29 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.233 29 G C -0.010 174.879 174.900 -0.018 0.000 1.006 29 G CA 0.024 45.134 45.100 0.016 0.000 0.620 29 G HN 0.498 nan 8.290 nan 0.000 0.511 30 N N 0.831 119.502 118.700 -0.049 0.000 2.424 30 N HA 0.527 5.266 4.740 -0.002 0.000 0.257 30 N C -0.421 174.927 175.510 -0.270 0.000 1.250 30 N CA 0.678 53.577 53.050 -0.252 0.000 0.946 30 N CB 0.907 39.050 38.487 -0.574 0.000 1.175 30 N HN 0.159 nan 8.380 nan 0.000 0.477 31 T N 1.959 116.301 114.554 -0.354 0.000 2.912 31 T HA 0.258 4.607 4.350 -0.002 0.000 0.326 31 T C -0.654 173.831 174.700 -0.359 0.000 1.080 31 T CA -0.338 61.645 62.100 -0.194 0.000 1.000 31 T CB -0.251 68.614 68.868 -0.006 0.000 1.008 31 T HN 0.223 nan 8.240 nan 0.000 0.473 32 Y N 3.900 124.108 120.300 -0.152 0.000 2.632 32 Y HA 0.397 4.946 4.550 -0.002 0.000 0.336 32 Y C 0.246 175.733 175.900 -0.689 0.000 1.237 32 Y CA -0.951 56.988 58.100 -0.269 0.000 1.595 32 Y CB 0.209 38.594 38.460 -0.125 0.000 1.508 32 Y HN 0.325 nan 8.280 nan 0.000 0.480 33 L N 4.855 125.656 121.223 -0.703 0.000 2.341 33 L HA 0.553 4.892 4.340 -0.002 0.000 0.278 33 L C -1.180 175.246 176.870 -0.739 0.000 1.005 33 L CA -0.388 53.916 54.840 -0.893 0.000 0.818 33 L CB 1.026 42.364 42.059 -1.202 0.000 1.259 33 L HN 0.502 nan 8.230 nan 0.000 0.418 34 H N 2.989 121.843 119.070 -0.361 0.000 2.834 34 H HA 0.459 5.014 4.556 -0.002 0.000 0.369 34 H C -1.599 173.508 175.328 -0.369 0.000 1.174 34 H CA -0.562 55.346 56.048 -0.233 0.000 1.165 34 H CB 1.488 31.195 29.762 -0.091 0.000 1.820 34 H HN 0.609 nan 8.280 nan 0.000 0.558 35 W N 0.877 122.213 121.300 0.061 0.000 2.781 35 W HA 0.438 5.097 4.660 -0.002 0.000 0.333 35 W C -1.162 175.321 176.519 -0.060 0.000 1.047 35 W CA -0.531 56.882 57.345 0.112 0.000 1.236 35 W CB 1.191 30.722 29.460 0.117 0.000 1.394 35 W HN 0.354 nan 8.180 nan 0.000 0.466 36 Y N 2.946 123.518 120.300 0.453 0.000 2.509 36 Y HA 0.651 5.200 4.550 -0.002 0.000 0.341 36 Y C -0.403 175.617 175.900 0.201 0.000 1.038 36 Y CA -1.373 56.901 58.100 0.290 0.000 1.089 36 Y CB 1.793 40.442 38.460 0.316 0.000 1.241 36 Y HN 0.206 nan 8.280 nan 0.000 0.468 37 L N 2.999 124.312 121.223 0.149 0.000 2.325 37 L HA 0.525 4.864 4.340 -0.002 0.000 0.281 37 L C -1.035 175.802 176.870 -0.055 0.000 1.004 37 L CA -0.512 54.207 54.840 -0.201 0.000 0.823 37 L CB 1.675 43.528 42.059 -0.343 0.000 1.236 37 L HN 0.713 nan 8.230 nan 0.000 0.415 38 Q N 4.295 124.045 119.800 -0.083 0.000 2.348 38 Q HA 0.435 4.774 4.340 -0.002 0.000 0.265 38 Q C -1.190 174.785 176.000 -0.042 0.000 0.998 38 Q CA -0.625 55.196 55.803 0.030 0.000 0.831 38 Q CB 1.211 30.092 28.738 0.238 0.000 1.251 38 Q HN 0.669 nan 8.270 nan 0.000 0.456 39 K N 4.512 124.899 120.400 -0.021 0.000 2.130 39 K HA 0.415 4.734 4.320 -0.002 0.000 0.268 39 K C -2.487 174.113 176.600 0.001 0.000 0.983 39 K CA -2.037 54.237 56.287 -0.021 0.000 0.893 39 K CB 1.274 33.764 32.500 -0.015 0.000 1.066 39 K HN 0.442 nan 8.250 nan 0.000 0.450 40 P HA -0.163 nan 4.420 nan 0.000 0.259 40 P C 0.415 177.719 177.300 0.006 0.000 1.155 40 P CA 1.327 64.433 63.100 0.010 0.000 0.759 40 P CB 0.260 31.965 31.700 0.008 0.000 0.753 41 G N 1.777 110.581 108.800 0.007 0.000 2.168 41 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.257 41 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.257 41 G C -0.017 174.882 174.900 -0.002 0.000 0.997 41 G CA -0.087 45.014 45.100 0.001 0.000 0.708 41 G HN 0.598 nan 8.290 nan 0.000 0.520 42 Q N -0.169 119.632 119.800 0.002 0.000 2.387 42 Q HA 0.590 4.929 4.340 -0.002 0.000 0.273 42 Q C 0.359 176.358 176.000 -0.002 0.000 1.089 42 Q CA -0.214 55.590 55.803 0.001 0.000 0.824 42 Q CB 1.953 30.694 28.738 0.006 0.000 1.367 42 Q HN 0.502 nan 8.270 nan 0.000 0.443 43 S N 0.859 116.554 115.700 -0.009 0.000 2.593 43 S HA 0.404 4.873 4.470 -0.002 0.000 0.269 43 S C -2.371 172.230 174.600 0.002 0.000 1.334 43 S CA -1.046 57.139 58.200 -0.025 0.000 1.015 43 S CB 0.111 63.291 63.200 -0.033 0.000 0.912 43 S HN 0.295 nan 8.310 nan 0.000 0.541 44 P HA 0.437 nan 4.420 nan 0.000 0.272 44 P C -0.679 176.700 177.300 0.131 0.000 1.230 44 P CA -0.239 62.910 63.100 0.081 0.000 0.788 44 P CB 0.260 31.963 31.700 0.005 0.000 0.949 45 K N 1.703 122.210 120.400 0.178 0.000 2.397 45 K HA 0.470 4.789 4.320 -0.002 0.000 0.253 45 K C -0.976 175.657 176.600 0.055 0.000 0.932 45 K CA -0.894 55.447 56.287 0.090 0.000 0.795 45 K CB 0.953 33.476 32.500 0.039 0.000 1.159 45 K HN 0.542 nan 8.250 nan 0.000 0.424 46 L N 2.429 123.527 121.223 -0.207 0.000 2.416 46 L HA 0.311 4.650 4.340 -0.002 0.000 0.272 46 L C 0.531 177.265 176.870 -0.227 0.000 1.161 46 L CA -0.187 54.354 54.840 -0.498 0.000 0.845 46 L CB 0.797 42.400 42.059 -0.761 0.000 1.119 46 L HN 0.800 nan 8.230 nan 0.000 0.464 47 L N 5.289 126.425 121.223 -0.146 0.000 2.453 47 L HA 0.351 4.690 4.340 -0.002 0.000 0.190 47 L C -0.018 176.880 176.870 0.048 0.000 1.093 47 L CA 0.786 55.579 54.840 -0.078 0.000 0.834 47 L CB 0.021 41.982 42.059 -0.162 0.000 1.090 47 L HN 0.415 nan 8.230 nan 0.000 0.489 48 I N 0.148 120.780 120.570 0.104 0.000 2.447 48 I HA 0.247 4.416 4.170 -0.002 0.000 0.287 48 I C -0.926 175.303 176.117 0.187 0.000 1.023 48 I CA -0.836 60.552 61.300 0.148 0.000 1.083 48 I CB 1.120 39.270 38.000 0.251 0.000 1.245 48 I HN 0.134 nan 8.210 nan 0.000 0.434 49 Y N 3.460 123.826 120.300 0.110 0.000 2.457 49 Y HA 0.596 5.145 4.550 -0.002 0.000 0.333 49 Y C 0.528 176.553 175.900 0.208 0.000 1.119 49 Y CA -1.635 56.548 58.100 0.139 0.000 1.143 49 Y CB 0.863 39.269 38.460 -0.090 0.000 1.230 49 Y HN 0.557 nan 8.280 nan 0.000 0.469 50 K N 2.331 122.976 120.400 0.409 0.000 3.278 50 K HA -0.231 4.088 4.320 -0.002 0.000 0.270 50 K C 0.190 176.784 176.600 -0.011 0.000 0.955 50 K CA 0.784 57.133 56.287 0.102 0.000 0.723 50 K CB -1.502 31.049 32.500 0.085 0.000 1.382 50 K HN 0.852 nan 8.250 nan 0.000 0.461 51 V N -3.539 116.390 119.914 0.025 0.000 0.449 51 V HA -0.455 3.664 4.120 -0.002 0.000 0.092 51 V C 1.074 177.260 176.094 0.153 0.000 2.531 51 V CA 2.530 64.900 62.300 0.118 0.000 3.708 51 V CB -1.418 30.492 31.823 0.146 0.000 0.981 51 V HN 0.880 nan 8.190 nan 0.000 1.031 52 S N -1.778 113.940 115.700 0.029 0.000 2.911 52 S HA 0.261 4.730 4.470 -0.002 0.000 0.261 52 S C -0.021 174.523 174.600 -0.095 0.000 1.021 52 S CA -0.044 58.159 58.200 0.005 0.000 1.222 52 S CB 0.128 63.342 63.200 0.022 0.000 1.171 52 S HN 0.668 nan 8.310 nan 0.000 0.669 53 N N 2.527 121.066 118.700 -0.269 0.000 2.472 53 N HA 0.298 5.037 4.740 -0.002 0.000 0.277 53 N C -0.593 174.682 175.510 -0.392 0.000 1.081 53 N CA -0.221 52.570 53.050 -0.431 0.000 0.973 53 N CB 1.026 38.999 38.487 -0.856 0.000 1.105 53 N HN 0.301 nan 8.380 nan 0.000 0.470 54 R N 1.213 121.635 120.500 -0.130 0.000 2.357 54 R HA 0.213 4.552 4.340 -0.002 0.000 0.296 54 R C 0.134 176.554 176.300 0.199 0.000 1.052 54 R CA -0.530 55.591 56.100 0.035 0.000 0.988 54 R CB 0.730 31.063 30.300 0.055 0.000 1.025 54 R HN 0.441 nan 8.270 nan 0.000 0.469 55 F N 0.971 121.000 119.950 0.132 0.000 2.435 55 F HA 0.090 4.616 4.527 -0.002 0.000 0.316 55 F C 0.298 176.151 175.800 0.089 0.000 1.220 55 F CA -0.177 57.930 58.000 0.178 0.000 1.241 55 F CB 0.844 39.902 39.000 0.097 0.000 1.234 55 F HN 0.356 nan 8.300 nan 0.000 0.569 56 S N 1.956 116.987 115.700 -1.115 0.000 2.546 56 S HA 0.357 4.826 4.470 -0.002 0.000 0.290 56 S C 0.885 175.232 174.600 -0.420 0.000 1.262 56 S CA 0.758 58.520 58.200 -0.730 0.000 1.083 56 S CB -0.277 62.433 63.200 -0.818 0.000 0.859 56 S HN 1.318 nan 8.310 nan 0.000 0.495 57 G N 2.153 110.845 108.800 -0.181 0.000 2.199 57 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.254 57 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.254 57 G C 0.163 175.065 174.900 0.004 0.000 0.982 57 G CA -0.046 45.012 45.100 -0.071 0.000 0.632 57 G HN 0.722 nan 8.290 nan 0.000 0.529 58 V N 2.731 122.657 119.914 0.021 0.000 2.555 58 V HA 0.398 4.517 4.120 -0.002 0.000 0.286 58 V C -1.092 175.083 176.094 0.136 0.000 1.044 58 V CA -0.920 61.428 62.300 0.079 0.000 1.026 58 V CB 1.084 32.937 31.823 0.051 0.000 0.981 58 V HN 0.199 nan 8.190 nan 0.000 0.480 59 P HA 0.184 nan 4.420 nan 0.000 0.274 59 P C 0.042 177.464 177.300 0.203 0.000 1.237 59 P CA -0.442 62.774 63.100 0.193 0.000 0.793 59 P CB 0.432 32.249 31.700 0.196 0.000 0.977 60 D N -0.114 120.342 120.400 0.094 0.000 2.378 60 D HA -0.092 4.547 4.640 -0.002 0.000 0.227 60 D C 1.411 177.716 176.300 0.008 0.000 1.012 60 D CA 0.454 54.489 54.000 0.059 0.000 0.905 60 D CB -0.311 40.503 40.800 0.023 0.000 0.895 60 D HN 0.160 nan 8.370 nan 0.000 0.532 61 R N -0.351 120.123 120.500 -0.044 0.000 2.091 61 R HA -0.033 4.306 4.340 -0.002 0.000 0.238 61 R C 0.018 176.143 176.300 -0.290 0.000 1.136 61 R CA 0.627 56.587 56.100 -0.233 0.000 0.959 61 R CB -0.301 29.729 30.300 -0.451 0.000 0.856 61 R HN 0.263 nan 8.270 nan 0.000 0.437 62 F N 0.937 120.864 119.950 -0.037 0.000 2.445 62 F HA 0.076 4.602 4.527 -0.002 0.000 0.359 62 F C 0.566 176.327 175.800 -0.065 0.000 1.101 62 F CA -0.188 57.776 58.000 -0.060 0.000 1.177 62 F CB 1.114 40.103 39.000 -0.019 0.000 1.110 62 F HN -0.103 nan 8.300 nan 0.000 0.522 63 S N 1.829 117.562 115.700 0.055 0.000 2.547 63 S HA 0.870 5.339 4.470 -0.002 0.000 0.281 63 S C -0.552 174.033 174.600 -0.026 0.000 1.118 63 S CA -0.819 57.390 58.200 0.016 0.000 0.947 63 S CB 1.655 64.849 63.200 -0.011 0.000 1.053 63 S HN 0.874 nan 8.310 nan 0.000 0.482 64 G N 1.070 109.882 108.800 0.020 0.000 2.416 64 G HA2 0.709 4.667 3.960 -0.002 0.000 0.329 64 G HA3 0.709 4.667 3.960 -0.002 0.000 0.329 64 G C -0.487 174.494 174.900 0.135 0.000 1.173 64 G CA -0.549 44.594 45.100 0.072 0.000 0.929 64 G HN 1.443 nan 8.290 nan 0.000 0.475 65 S N -0.280 115.542 115.700 0.203 0.000 2.705 65 S HA 0.979 5.448 4.470 -0.002 0.000 0.280 65 S C -0.000 174.761 174.600 0.269 0.000 1.174 65 S CA -0.112 58.195 58.200 0.178 0.000 0.823 65 S CB 1.736 64.984 63.200 0.080 0.000 1.162 65 S HN 2.485 nan 8.310 nan 0.000 0.487 66 G N -0.394 108.478 108.800 0.120 0.000 2.343 66 G HA2 0.441 4.400 3.960 -0.002 0.000 0.465 66 G HA3 0.441 4.400 3.960 -0.002 0.000 0.465 66 G C -0.766 173.996 174.900 -0.229 0.000 1.282 66 G CA -0.048 44.987 45.100 -0.109 0.000 0.996 66 G HN 1.903 nan 8.290 nan 0.000 0.521 67 S N -1.420 113.869 115.700 -0.684 0.000 2.578 67 S HA 0.675 5.144 4.470 -0.002 0.000 0.285 67 S C 1.086 175.421 174.600 -0.442 0.000 1.126 67 S CA 1.265 59.247 58.200 -0.362 0.000 0.878 67 S CB 0.841 63.950 63.200 -0.153 0.000 1.091 67 S HN 2.962 nan 8.310 nan 0.000 0.450 68 G N 3.365 112.110 108.800 -0.092 0.000 4.862 68 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.344 68 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.344 68 G C 0.992 175.942 174.900 0.083 0.000 1.365 68 G CA 1.922 47.029 45.100 0.012 0.000 1.066 68 G HN 2.017 nan 8.290 nan 0.000 0.808 69 T N -3.112 111.385 114.554 -0.095 0.000 2.986 69 T HA 0.387 4.735 4.350 -0.002 0.000 0.264 69 T C 0.203 174.841 174.700 -0.103 0.000 0.964 69 T CA 0.884 63.011 62.100 0.044 0.000 0.895 69 T CB 0.867 69.753 68.868 0.030 0.000 1.163 69 T HN 0.445 nan 8.240 nan 0.000 0.517 70 D N 0.894 120.999 120.400 -0.492 0.000 2.303 70 D HA 0.542 5.181 4.640 -0.002 0.000 0.236 70 D C -1.509 174.345 176.300 -0.743 0.000 1.068 70 D CA -0.220 53.546 54.000 -0.391 0.000 0.830 70 D CB 1.144 41.805 40.800 -0.231 0.000 1.109 70 D HN 0.203 nan 8.370 nan 0.000 0.496 71 F N 0.413 120.440 119.950 0.129 0.000 2.578 71 F HA 0.326 4.852 4.527 -0.002 0.000 0.311 71 F C 0.282 176.288 175.800 0.343 0.000 1.094 71 F CA -0.664 57.469 58.000 0.223 0.000 0.923 71 F CB 2.346 41.474 39.000 0.212 0.000 1.230 71 F HN -0.084 nan 8.300 nan 0.000 0.450 72 T N 3.576 118.403 114.554 0.455 0.000 2.848 72 T HA 0.544 4.893 4.350 -0.002 0.000 0.285 72 T C -1.450 173.257 174.700 0.012 0.000 0.995 72 T CA -0.483 61.756 62.100 0.233 0.000 0.970 72 T CB 1.700 70.618 68.868 0.085 0.000 0.976 72 T HN 0.436 nan 8.240 nan 0.000 0.441 73 L N 3.442 124.409 121.223 -0.426 0.000 2.282 73 L HA 0.647 4.985 4.340 -0.002 0.000 0.288 73 L C -0.661 175.954 176.870 -0.423 0.000 1.033 73 L CA -0.109 54.246 54.840 -0.809 0.000 0.807 73 L CB 0.618 41.676 42.059 -1.668 0.000 1.209 73 L HN 0.493 nan 8.230 nan 0.000 0.423 74 K N 6.215 126.446 120.400 -0.282 0.000 2.371 74 K HA 0.607 4.925 4.320 -0.002 0.000 0.251 74 K C -1.365 175.099 176.600 -0.228 0.000 0.934 74 K CA -0.634 55.524 56.287 -0.216 0.000 0.798 74 K CB 2.381 34.794 32.500 -0.144 0.000 1.204 74 K HN 0.547 nan 8.250 nan 0.000 0.427 75 I N 1.993 122.396 120.570 -0.279 0.000 2.382 75 I HA 0.048 4.217 4.170 -0.002 0.000 0.286 75 I C 1.269 177.213 176.117 -0.288 0.000 1.002 75 I CA -0.325 60.733 61.300 -0.403 0.000 1.135 75 I CB 1.903 39.634 38.000 -0.448 0.000 1.288 75 I HN 0.741 nan 8.210 nan 0.000 0.448 76 S N 5.427 120.966 115.700 -0.268 0.000 2.414 76 S HA 0.103 4.572 4.470 -0.002 0.000 0.227 76 S C 1.045 175.547 174.600 -0.162 0.000 1.022 76 S CA 0.439 58.531 58.200 -0.179 0.000 0.958 76 S CB 0.074 63.189 63.200 -0.142 0.000 0.797 76 S HN 0.654 nan 8.310 nan 0.000 0.493 77 R N 1.398 121.781 120.500 -0.196 0.000 2.547 77 R HA 0.424 4.763 4.340 -0.002 0.000 0.280 77 R C -1.472 174.733 176.300 -0.158 0.000 1.630 77 R CA -0.349 55.662 56.100 -0.148 0.000 1.470 77 R CB 1.697 31.927 30.300 -0.118 0.000 1.178 77 R HN 0.130 nan 8.270 nan 0.000 0.591 78 V N 2.341 122.170 119.914 -0.142 0.000 2.539 78 V HA -0.096 4.023 4.120 -0.002 0.000 0.300 78 V C 0.736 176.783 176.094 -0.077 0.000 1.019 78 V CA 0.862 63.094 62.300 -0.114 0.000 1.160 78 V CB 0.366 32.137 31.823 -0.087 0.000 0.901 78 V HN 0.624 nan 8.190 nan 0.000 0.481 79 E N 3.788 123.955 120.200 -0.055 0.000 2.212 79 E HA 0.600 4.949 4.350 -0.002 0.000 0.268 79 E C 1.047 177.642 176.600 -0.009 0.000 0.902 79 E CA -0.188 56.194 56.400 -0.030 0.000 0.779 79 E CB 1.918 31.607 29.700 -0.019 0.000 1.172 79 E HN 0.654 nan 8.360 nan 0.000 0.409 80 A N 4.242 127.049 122.820 -0.021 0.000 1.915 80 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 80 A C 1.297 178.878 177.584 -0.004 0.000 1.198 80 A CA 2.054 54.075 52.037 -0.026 0.000 0.647 80 A CB -0.519 18.455 19.000 -0.042 0.000 0.825 80 A HN 0.757 nan 8.150 nan 0.000 0.456 81 E N -0.307 119.902 120.200 0.014 0.000 2.320 81 E HA 0.033 4.382 4.350 -0.002 0.000 0.189 81 E C -0.328 176.319 176.600 0.079 0.000 1.100 81 E CA 0.298 56.718 56.400 0.032 0.000 1.009 81 E CB -0.132 29.584 29.700 0.027 0.000 1.145 81 E HN 0.498 nan 8.360 nan 0.000 0.454 82 D N 0.818 121.280 120.400 0.103 0.000 2.367 82 D HA 0.062 4.701 4.640 -0.002 0.000 0.207 82 D C 0.713 177.148 176.300 0.225 0.000 1.034 82 D CA -0.038 54.086 54.000 0.205 0.000 0.861 82 D CB 0.232 41.145 40.800 0.189 0.000 0.943 82 D HN 0.239 nan 8.370 nan 0.000 0.515 83 L N -0.731 120.570 121.223 0.130 0.000 2.506 83 L HA 0.518 4.857 4.340 -0.002 0.000 0.281 83 L C 0.847 177.758 176.870 0.068 0.000 1.228 83 L CA 0.209 55.120 54.840 0.119 0.000 0.850 83 L CB 0.084 42.176 42.059 0.055 0.000 1.110 83 L HN 0.051 nan 8.230 nan 0.000 0.496 84 G N 0.784 109.619 108.800 0.058 0.000 2.332 84 G HA2 0.338 4.297 3.960 -0.002 0.000 0.265 84 G HA3 0.338 4.297 3.960 -0.002 0.000 0.265 84 G C -1.684 173.164 174.900 -0.087 0.000 1.329 84 G CA -0.382 44.689 45.100 -0.049 0.000 0.949 84 G HN 0.722 nan 8.290 nan 0.000 0.476 85 V N 0.845 120.617 119.914 -0.237 0.000 2.409 85 V HA 0.566 4.685 4.120 -0.002 0.000 0.291 85 V C -1.067 174.678 176.094 -0.581 0.000 1.020 85 V CA -0.623 61.472 62.300 -0.343 0.000 0.848 85 V CB 1.096 32.659 31.823 -0.433 0.000 0.990 85 V HN 0.561 nan 8.190 nan 0.000 0.430 86 Y N 4.727 124.866 120.300 -0.268 0.000 2.326 86 Y HA 0.615 5.164 4.550 -0.002 0.000 0.337 86 Y C -0.220 175.640 175.900 -0.067 0.000 1.023 86 Y CA -0.415 57.650 58.100 -0.058 0.000 1.143 86 Y CB 0.971 39.486 38.460 0.090 0.000 1.183 86 Y HN 0.490 nan 8.280 nan 0.000 0.485 87 F N 2.279 122.509 119.950 0.466 0.000 2.508 87 F HA 0.562 5.088 4.527 -0.002 0.000 0.325 87 F C -0.094 175.958 175.800 0.419 0.000 1.090 87 F CA -1.468 56.776 58.000 0.407 0.000 0.945 87 F CB 1.146 40.346 39.000 0.334 0.000 1.156 87 F HN 0.488 nan 8.300 nan 0.000 0.463 88 c N 0.506 119.291 118.600 0.308 0.000 2.376 88 c HA 0.896 5.464 4.570 -0.002 0.000 0.335 88 c C 0.021 174.048 174.090 -0.104 0.000 1.229 88 c CA -0.809 55.321 56.329 -0.331 0.000 1.867 88 c CB 0.655 42.548 42.510 -1.028 0.000 2.319 88 c HN 0.837 nan 8.230 nan 0.000 0.515 89 S N 1.292 116.868 115.700 -0.206 0.000 2.632 89 S HA 0.854 5.323 4.470 -0.002 0.000 0.289 89 S C -1.256 173.091 174.600 -0.422 0.000 1.115 89 S CA -0.374 57.615 58.200 -0.353 0.000 0.889 89 S CB 1.831 64.791 63.200 -0.400 0.000 1.116 89 S HN 1.114 nan 8.310 nan 0.000 0.486 90 Q N 0.482 120.029 119.800 -0.421 0.000 2.345 90 Q HA 0.683 5.021 4.340 -0.002 0.000 0.275 90 Q C -0.815 175.037 176.000 -0.246 0.000 1.063 90 Q CA -0.641 54.942 55.803 -0.366 0.000 0.819 90 Q CB 1.586 30.170 28.738 -0.257 0.000 1.356 90 Q HN 0.486 nan 8.270 nan 0.000 0.418 91 S N 0.066 115.661 115.700 -0.175 0.000 2.941 91 S HA 0.186 4.655 4.470 -0.002 0.000 0.251 91 S C 0.309 174.818 174.600 -0.152 0.000 1.029 91 S CA 0.006 58.138 58.200 -0.115 0.000 1.062 91 S CB 0.297 63.475 63.200 -0.038 0.000 0.977 91 S HN 0.602 nan 8.310 nan 0.000 0.552 92 T N 2.159 116.660 114.554 -0.087 0.000 2.770 92 T HA 0.045 4.394 4.350 -0.002 0.000 0.263 92 T C 0.394 174.903 174.700 -0.318 0.000 1.039 92 T CA 1.038 63.047 62.100 -0.150 0.000 1.142 92 T CB -0.233 68.559 68.868 -0.127 0.000 0.868 92 T HN 0.593 nan 8.240 nan 0.000 0.435 93 H N 0.277 119.312 119.070 -0.058 0.000 2.463 93 H HA 0.487 5.042 4.556 -0.002 0.000 0.332 93 H C -0.640 174.647 175.328 -0.068 0.000 1.127 93 H CA -0.581 55.436 56.048 -0.052 0.000 1.238 93 H CB 1.352 31.091 29.762 -0.037 0.000 1.478 93 H HN -0.007 nan 8.280 nan 0.000 0.499 94 V N 5.375 125.320 119.914 0.051 0.000 2.465 94 V HA 0.152 4.270 4.120 -0.002 0.000 0.279 94 V C -1.436 174.672 176.094 0.023 0.000 1.045 94 V CA -1.219 61.086 62.300 0.007 0.000 0.938 94 V CB 1.191 33.006 31.823 -0.014 0.000 0.986 94 V HN 0.693 nan 8.190 nan 0.000 0.467 95 P HA 0.304 nan 4.420 nan 0.000 0.281 95 P C -0.441 176.842 177.300 -0.027 0.000 1.249 95 P CA -0.860 62.234 63.100 -0.010 0.000 0.810 95 P CB 0.953 32.651 31.700 -0.005 0.000 1.008 96 R N 1.051 121.519 120.500 -0.053 0.000 2.570 96 R HA 0.259 4.598 4.340 -0.002 0.000 0.277 96 R C -0.082 176.131 176.300 -0.144 0.000 1.039 96 R CA 0.365 56.391 56.100 -0.123 0.000 1.065 96 R CB 0.013 30.232 30.300 -0.137 0.000 0.964 96 R HN 0.727 nan 8.270 nan 0.000 0.428 97 T N 0.559 114.968 114.554 -0.241 0.000 2.901 97 T HA 0.607 4.956 4.350 -0.002 0.000 0.293 97 T C -0.698 173.775 174.700 -0.379 0.000 1.084 97 T CA -0.813 61.189 62.100 -0.164 0.000 1.008 97 T CB 1.200 70.035 68.868 -0.054 0.000 1.170 97 T HN 0.337 nan 8.240 nan 0.000 0.509 98 F N -0.342 119.560 119.950 -0.080 0.000 2.579 98 F HA 0.756 5.282 4.527 -0.002 0.000 0.324 98 F C 1.079 176.872 175.800 -0.012 0.000 1.058 98 F CA -0.733 57.221 58.000 -0.077 0.000 0.944 98 F CB 1.706 40.588 39.000 -0.196 0.000 1.245 98 F HN 1.027 nan 8.300 nan 0.000 0.477 99 G N -0.228 108.732 108.800 0.267 0.000 2.588 99 G HA2 0.412 4.371 3.960 -0.002 0.000 0.281 99 G HA3 0.412 4.371 3.960 -0.002 0.000 0.281 99 G C 0.891 175.996 174.900 0.343 0.000 1.236 99 G CA -0.232 45.015 45.100 0.245 0.000 0.969 99 G HN 0.899 nan 8.290 nan 0.000 0.504 100 G N -1.565 107.411 108.800 0.293 0.000 2.464 100 G HA2 0.456 4.415 3.960 -0.002 0.000 0.217 100 G HA3 0.456 4.415 3.960 -0.002 0.000 0.217 100 G C 0.920 176.091 174.900 0.453 0.000 1.138 100 G CA 1.020 46.303 45.100 0.305 0.000 0.793 100 G HN 1.996 nan 8.290 nan 0.000 0.539 101 G N -2.159 106.854 108.800 0.354 0.000 2.640 101 G HA2 0.255 4.214 3.960 -0.002 0.000 0.686 101 G HA3 0.255 4.214 3.960 -0.002 0.000 0.686 101 G C -0.765 174.150 174.900 0.024 0.000 1.229 101 G CA -0.358 44.728 45.100 -0.024 0.000 0.796 101 G HN 0.508 nan 8.290 nan 0.000 0.654 102 T N 1.589 116.146 114.554 0.005 0.000 2.812 102 T HA 0.557 4.906 4.350 -0.002 0.000 0.282 102 T C 0.158 174.909 174.700 0.084 0.000 0.990 102 T CA -0.576 61.575 62.100 0.086 0.000 0.960 102 T CB 1.613 70.564 68.868 0.139 0.000 0.948 102 T HN 0.724 nan 8.240 nan 0.000 0.438 103 K N 3.691 124.135 120.400 0.075 0.000 2.248 103 K HA 0.479 4.798 4.320 -0.002 0.000 0.281 103 K C -0.689 175.984 176.600 0.121 0.000 1.054 103 K CA -0.744 55.596 56.287 0.087 0.000 0.903 103 K CB 0.597 33.138 32.500 0.068 0.000 1.077 103 K HN 0.368 nan 8.250 nan 0.000 0.474 104 L N 4.418 125.743 121.223 0.171 0.000 2.290 104 L HA 0.249 4.588 4.340 -0.002 0.000 0.284 104 L C -0.848 176.094 176.870 0.120 0.000 1.078 104 L CA 0.511 55.439 54.840 0.147 0.000 0.815 104 L CB 0.871 43.069 42.059 0.231 0.000 1.162 104 L HN 0.687 nan 8.230 nan 0.000 0.435 105 E N 5.922 126.186 120.200 0.105 0.000 2.222 105 E HA 0.410 4.759 4.350 -0.002 0.000 0.267 105 E C -1.074 175.587 176.600 0.103 0.000 0.884 105 E CA -0.867 55.609 56.400 0.128 0.000 0.764 105 E CB 2.284 32.088 29.700 0.173 0.000 1.169 105 E HN 0.398 nan 8.360 nan 0.000 0.413 106 I N 2.148 122.766 120.570 0.079 0.000 2.396 106 I HA 0.213 4.382 4.170 -0.002 0.000 0.292 106 I C 0.294 176.432 176.117 0.035 0.000 0.999 106 I CA -0.478 60.833 61.300 0.019 0.000 1.310 106 I CB 0.614 38.581 38.000 -0.054 0.000 1.404 106 I HN 0.317 nan 8.210 nan 0.000 0.496 107 K N 6.616 127.025 120.400 0.015 0.000 2.234 107 K HA 0.476 4.795 4.320 -0.002 0.000 0.277 107 K C -0.196 176.310 176.600 -0.156 0.000 1.038 107 K CA -0.577 55.734 56.287 0.039 0.000 0.888 107 K CB 1.514 34.066 32.500 0.087 0.000 1.091 107 K HN 0.605 nan 8.250 nan 0.000 0.467 108 R N 0.811 121.031 120.500 -0.467 0.000 2.987 108 R HA 0.682 5.021 4.340 -0.002 0.000 0.248 108 R C -0.926 175.197 176.300 -0.296 0.000 1.264 108 R CA -0.950 54.892 56.100 -0.429 0.000 1.026 108 R CB 0.348 30.331 30.300 -0.527 0.000 1.286 108 R HN 0.421 nan 8.270 nan 0.000 0.483 109 A N 0.550 123.284 122.820 -0.142 0.000 2.366 109 A HA 0.283 4.602 4.320 -0.002 0.000 0.249 109 A C -0.639 177.026 177.584 0.135 0.000 1.084 109 A CA -0.393 51.654 52.037 0.017 0.000 0.794 109 A CB -0.139 18.869 19.000 0.013 0.000 1.034 109 A HN 0.694 nan 8.150 nan 0.000 0.491 110 D N 0.223 120.752 120.400 0.214 0.000 2.449 110 D HA 0.430 5.068 4.640 -0.002 0.000 0.236 110 D C 0.064 176.512 176.300 0.248 0.000 1.149 110 D CA 1.581 55.754 54.000 0.289 0.000 0.878 110 D CB 0.830 41.743 40.800 0.189 0.000 1.198 110 D HN 0.769 nan 8.370 nan 0.000 0.446 111 A N 1.012 124.033 122.820 0.335 0.000 2.437 111 A HA 0.662 4.981 4.320 -0.002 0.000 0.293 111 A C -0.562 177.201 177.584 0.299 0.000 1.038 111 A CA -0.660 51.533 52.037 0.260 0.000 0.708 111 A CB 1.387 20.521 19.000 0.223 0.000 1.251 111 A HN 0.535 nan 8.150 nan 0.000 0.409 112 A N 3.964 126.905 122.820 0.202 0.000 2.388 112 A HA 0.759 5.078 4.320 -0.002 0.000 0.257 112 A C -2.196 175.441 177.584 0.087 0.000 1.095 112 A CA -1.326 50.795 52.037 0.140 0.000 0.791 112 A CB -0.224 18.841 19.000 0.110 0.000 1.029 112 A HN 0.606 nan 8.150 nan 0.000 0.489 113 P HA 0.223 nan 4.420 nan 0.000 0.274 113 P C -0.222 177.117 177.300 0.065 0.000 1.231 113 P CA 0.052 63.205 63.100 0.088 0.000 0.790 113 P CB 0.849 32.502 31.700 -0.078 0.000 0.951 114 T N -0.845 113.772 114.554 0.106 0.000 2.767 114 T HA 0.442 4.791 4.350 -0.002 0.000 0.288 114 T C -0.097 174.657 174.700 0.088 0.000 0.963 114 T CA -0.608 61.540 62.100 0.079 0.000 1.019 114 T CB 0.310 69.229 68.868 0.085 0.000 0.923 114 T HN 0.122 nan 8.240 nan 0.000 0.468 115 V N 3.587 123.528 119.914 0.044 0.000 2.483 115 V HA 0.668 4.787 4.120 -0.002 0.000 0.295 115 V C 0.105 176.204 176.094 0.009 0.000 1.035 115 V CA -0.697 61.622 62.300 0.031 0.000 0.896 115 V CB 1.738 33.542 31.823 -0.032 0.000 0.986 115 V HN 1.114 nan 8.190 nan 0.000 0.447 116 S N 4.517 120.223 115.700 0.010 0.000 2.547 116 S HA 0.707 5.175 4.470 -0.002 0.000 0.281 116 S C -0.745 173.661 174.600 -0.325 0.000 1.118 116 S CA -0.412 57.684 58.200 -0.173 0.000 0.947 116 S CB 1.932 65.101 63.200 -0.052 0.000 1.053 116 S HN 0.694 nan 8.310 nan 0.000 0.482 117 I N 2.536 122.807 120.570 -0.499 0.000 2.569 117 I HA 0.698 4.867 4.170 -0.002 0.000 0.296 117 I C -1.965 173.775 176.117 -0.628 0.000 1.028 117 I CA -1.053 60.071 61.300 -0.292 0.000 1.082 117 I CB 1.077 39.104 38.000 0.044 0.000 1.264 117 I HN 0.579 nan 8.210 nan 0.000 0.429 118 F N 6.516 126.433 119.950 -0.054 0.000 2.547 118 F HA 0.585 5.111 4.527 -0.002 0.000 0.316 118 F C -2.394 173.218 175.800 -0.314 0.000 1.121 118 F CA -2.128 55.754 58.000 -0.197 0.000 0.911 118 F CB 1.545 40.422 39.000 -0.205 0.000 1.179 118 F HN 0.238 nan 8.300 nan 0.000 0.443 119 P HA 0.239 nan 4.420 nan 0.000 0.276 119 P C -2.548 174.565 177.300 -0.311 0.000 1.244 119 P CA -1.339 61.370 63.100 -0.652 0.000 0.801 119 P CB 0.124 31.323 31.700 -0.836 0.000 1.006 120 P HA 0.012 nan 4.420 nan 0.000 0.268 120 P C -0.207 176.962 177.300 -0.219 0.000 1.205 120 P CA 0.125 63.025 63.100 -0.333 0.000 0.771 120 P CB 0.303 31.673 31.700 -0.549 0.000 0.858 121 S N 1.158 116.765 115.700 -0.155 0.000 2.593 121 S HA 0.073 4.542 4.470 -0.002 0.000 0.269 121 S C 1.529 176.079 174.600 -0.084 0.000 1.334 121 S CA -0.015 58.124 58.200 -0.101 0.000 1.015 121 S CB 0.100 63.251 63.200 -0.082 0.000 0.912 121 S HN 0.487 nan 8.310 nan 0.000 0.541 122 S N 1.444 117.114 115.700 -0.051 0.000 2.383 122 S HA -0.209 4.260 4.470 -0.002 0.000 0.229 122 S C 1.463 176.042 174.600 -0.034 0.000 1.030 122 S CA 1.389 59.570 58.200 -0.031 0.000 1.002 122 S CB -0.885 62.306 63.200 -0.015 0.000 0.829 122 S HN 0.875 nan 8.310 nan 0.000 0.467 123 E N 1.282 121.459 120.200 -0.038 0.000 2.153 123 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 123 E C 2.305 178.879 176.600 -0.043 0.000 0.988 123 E CA 1.180 57.559 56.400 -0.035 0.000 0.811 123 E CB -0.206 29.474 29.700 -0.035 0.000 0.746 123 E HN 0.689 nan 8.360 nan 0.000 0.466 124 Q N 0.388 120.151 119.800 -0.062 0.000 2.123 124 Q HA -0.111 4.227 4.340 -0.002 0.000 0.196 124 Q C 2.152 178.111 176.000 -0.069 0.000 0.958 124 Q CA 0.388 56.149 55.803 -0.071 0.000 0.841 124 Q CB 0.142 28.820 28.738 -0.099 0.000 0.915 124 Q HN 0.174 nan 8.270 nan 0.000 0.455 125 L N 0.771 121.948 121.223 -0.076 0.000 2.081 125 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 125 L C 2.294 179.152 176.870 -0.020 0.000 1.080 125 L CA 1.898 56.706 54.840 -0.052 0.000 0.754 125 L CB -1.055 40.984 42.059 -0.032 0.000 0.893 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 T N -1.155 113.387 114.554 -0.020 0.000 2.720 126 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 126 T C 1.862 176.555 174.700 -0.012 0.000 1.037 126 T CA 1.604 63.698 62.100 -0.011 0.000 1.144 126 T CB -0.281 68.580 68.868 -0.012 0.000 0.864 126 T HN 0.594 nan 8.240 nan 0.000 0.444 127 S N 0.270 115.958 115.700 -0.021 0.000 2.603 127 S HA 0.255 4.724 4.470 -0.002 0.000 0.229 127 S C 1.776 176.366 174.600 -0.016 0.000 0.972 127 S CA 0.841 59.030 58.200 -0.019 0.000 0.935 127 S CB -0.455 62.730 63.200 -0.025 0.000 0.769 127 S HN 0.774 nan 8.310 nan 0.000 0.536 128 G N -0.441 108.350 108.800 -0.014 0.000 2.176 128 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.253 128 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.253 128 G C 0.327 175.219 174.900 -0.013 0.000 0.979 128 G CA -0.158 44.938 45.100 -0.006 0.000 0.641 128 G HN 1.170 nan 8.290 nan 0.000 0.530 129 G N -0.961 107.818 108.800 -0.035 0.000 2.537 129 G HA2 0.888 4.847 3.960 -0.002 0.000 0.323 129 G HA3 0.888 4.847 3.960 -0.002 0.000 0.323 129 G C -0.402 174.439 174.900 -0.098 0.000 1.207 129 G CA -0.115 44.953 45.100 -0.052 0.000 0.976 129 G HN 1.691 nan 8.290 nan 0.000 0.487 130 A N 0.361 123.102 122.820 -0.132 0.000 2.547 130 A HA 0.660 4.979 4.320 -0.002 0.000 0.279 130 A C -0.417 177.016 177.584 -0.253 0.000 1.088 130 A CA -0.435 51.445 52.037 -0.261 0.000 0.796 130 A CB 1.036 19.817 19.000 -0.365 0.000 1.308 130 A HN 0.710 nan 8.150 nan 0.000 0.415 131 S N 0.992 116.549 115.700 -0.239 0.000 2.433 131 S HA 0.545 5.014 4.470 -0.002 0.000 0.310 131 S C -0.146 174.315 174.600 -0.231 0.000 1.097 131 S CA -0.517 57.559 58.200 -0.206 0.000 1.103 131 S CB 1.450 64.566 63.200 -0.140 0.000 0.992 131 S HN 1.503 nan 8.310 nan 0.000 0.469 132 V N 5.223 124.987 119.914 -0.250 0.000 2.398 132 V HA 0.721 4.839 4.120 -0.002 0.000 0.286 132 V C -0.611 175.458 176.094 -0.042 0.000 1.026 132 V CA -0.290 61.927 62.300 -0.139 0.000 0.868 132 V CB 1.244 33.025 31.823 -0.070 0.000 0.982 132 V HN 0.600 nan 8.190 nan 0.000 0.443 133 V N 5.750 125.746 119.914 0.137 0.000 2.732 133 V HA 0.590 4.709 4.120 -0.002 0.000 0.310 133 V C -0.132 176.160 176.094 0.330 0.000 1.053 133 V CA -0.480 61.933 62.300 0.188 0.000 0.957 133 V CB 1.680 33.451 31.823 -0.086 0.000 1.018 133 V HN 1.092 nan 8.190 nan 0.000 0.452 134 c N 4.842 123.603 118.600 0.268 0.000 2.446 134 c HA 0.716 5.285 4.570 -0.002 0.000 0.329 134 c C -1.200 172.982 174.090 0.153 0.000 1.166 134 c CA -0.627 55.783 56.329 0.134 0.000 1.341 134 c CB 0.141 42.658 42.510 0.011 0.000 1.970 134 c HN 0.650 nan 8.230 nan 0.000 0.452 135 F N 5.804 125.910 119.950 0.260 0.000 2.436 135 F HA 0.667 5.193 4.527 -0.002 0.000 0.340 135 F C -0.046 175.843 175.800 0.148 0.000 1.113 135 F CA -1.142 56.993 58.000 0.225 0.000 1.022 135 F CB 1.449 40.619 39.000 0.283 0.000 1.128 135 F HN 0.314 nan 8.300 nan 0.000 0.466 136 L N 4.405 125.842 121.223 0.358 0.000 2.384 136 L HA 0.386 4.725 4.340 -0.002 0.000 0.261 136 L C -0.427 176.667 176.870 0.372 0.000 1.024 136 L CA -0.103 54.895 54.840 0.263 0.000 0.899 136 L CB 0.453 42.602 42.059 0.149 0.000 1.243 136 L HN 0.510 nan 8.230 nan 0.000 0.449 137 N N 1.925 120.788 118.700 0.270 0.000 2.456 137 N HA 0.368 5.107 4.740 -0.002 0.000 0.296 137 N C -0.521 175.085 175.510 0.160 0.000 1.102 137 N CA -0.961 52.197 53.050 0.180 0.000 0.924 137 N CB 0.711 39.255 38.487 0.094 0.000 1.186 137 N HN 0.447 nan 8.380 nan 0.000 0.492 138 N N 0.502 119.220 118.700 0.031 0.000 2.671 138 N HA -0.198 4.541 4.740 -0.002 0.000 0.261 138 N C -1.493 174.075 175.510 0.097 0.000 1.053 138 N CA 0.705 53.753 53.050 -0.004 0.000 0.732 138 N CB -1.307 37.190 38.487 0.017 0.000 0.887 138 N HN 0.409 nan 8.380 nan 0.000 0.546 139 F N -1.771 118.239 119.950 0.100 0.000 2.594 139 F HA 0.873 5.399 4.527 -0.002 0.000 0.335 139 F C -0.268 175.732 175.800 0.334 0.000 1.058 139 F CA -1.478 56.580 58.000 0.096 0.000 0.981 139 F CB 1.317 40.207 39.000 -0.182 0.000 1.289 139 F HN 0.042 nan 8.300 nan 0.000 0.490 140 Y N 1.245 121.866 120.300 0.535 0.000 2.409 140 Y HA 0.410 4.959 4.550 -0.002 0.000 0.321 140 Y C -2.991 173.202 175.900 0.488 0.000 1.209 140 Y CA -2.092 56.305 58.100 0.494 0.000 1.086 140 Y CB 2.115 40.738 38.460 0.273 0.000 1.320 140 Y HN 0.525 nan 8.280 nan 0.000 0.440 141 P HA 0.058 nan 4.420 nan 0.000 0.273 141 P C -0.133 177.147 177.300 -0.033 0.000 1.250 141 P CA -0.121 62.594 63.100 -0.641 0.000 0.793 141 P CB 0.922 32.348 31.700 -0.456 0.000 1.011 142 K N -0.138 120.041 120.400 -0.367 0.000 2.442 142 K HA -0.052 4.267 4.320 -0.002 0.000 0.198 142 K C -0.268 176.346 176.600 0.023 0.000 1.042 142 K CA 0.945 57.015 56.287 -0.361 0.000 0.958 142 K CB -0.475 31.284 32.500 -1.234 0.000 0.766 142 K HN 0.317 nan 8.250 nan 0.000 0.474 143 D N 1.929 122.311 120.400 -0.029 0.000 2.346 143 D HA 0.174 4.813 4.640 -0.002 0.000 0.260 143 D C -0.396 175.923 176.300 0.032 0.000 1.252 143 D CA 0.398 54.386 54.000 -0.021 0.000 0.895 143 D CB 0.779 41.537 40.800 -0.069 0.000 1.097 143 D HN 0.246 nan 8.370 nan 0.000 0.489 144 I N 0.733 121.286 120.570 -0.028 0.000 2.913 144 I HA 0.342 4.511 4.170 -0.002 0.000 0.302 144 I C -1.044 175.017 176.117 -0.092 0.000 1.246 144 I CA -0.447 60.783 61.300 -0.116 0.000 1.010 144 I CB 2.019 39.722 38.000 -0.495 0.000 1.259 144 I HN 0.328 nan 8.210 nan 0.000 0.434 145 N N 5.158 123.800 118.700 -0.096 0.000 2.314 145 N HA 0.730 5.469 4.740 -0.002 0.000 0.294 145 N C -1.615 173.838 175.510 -0.095 0.000 1.029 145 N CA -0.456 52.553 53.050 -0.069 0.000 0.845 145 N CB 2.247 40.704 38.487 -0.050 0.000 1.321 145 N HN 0.355 nan 8.380 nan 0.000 0.481 146 V N 0.653 120.521 119.914 -0.076 0.000 2.581 146 V HA 0.686 4.805 4.120 -0.002 0.000 0.303 146 V C 0.065 176.096 176.094 -0.103 0.000 1.041 146 V CA -0.793 61.434 62.300 -0.122 0.000 0.907 146 V CB 1.493 33.254 31.823 -0.102 0.000 0.994 146 V HN 0.886 nan 8.190 nan 0.000 0.442 147 K N 2.539 122.828 120.400 -0.186 0.000 2.468 147 K HA 0.497 4.816 4.320 -0.002 0.000 0.252 147 K C -2.033 174.448 176.600 -0.199 0.000 0.932 147 K CA -0.558 55.665 56.287 -0.106 0.000 0.794 147 K CB 1.840 34.298 32.500 -0.070 0.000 1.241 147 K HN 0.637 nan 8.250 nan 0.000 0.428 148 W N 2.924 124.223 121.300 -0.002 0.000 2.496 148 W HA 0.465 5.123 4.660 -0.002 0.000 0.327 148 W C -0.309 176.190 176.519 -0.034 0.000 1.086 148 W CA -0.476 56.869 57.345 0.001 0.000 1.222 148 W CB 1.587 31.063 29.460 0.028 0.000 1.304 148 W HN 0.218 nan 8.180 nan 0.000 0.547 149 K N 3.663 124.182 120.400 0.199 0.000 2.482 149 K HA 0.542 4.861 4.320 -0.002 0.000 0.251 149 K C -1.111 175.454 176.600 -0.059 0.000 0.936 149 K CA -0.776 55.533 56.287 0.036 0.000 0.791 149 K CB 2.097 34.581 32.500 -0.027 0.000 1.213 149 K HN 0.350 nan 8.250 nan 0.000 0.428 150 I N 3.091 123.550 120.570 -0.185 0.000 2.390 150 I HA 0.128 4.296 4.170 -0.002 0.000 0.283 150 I C -0.568 175.319 176.117 -0.383 0.000 1.016 150 I CA -0.418 60.617 61.300 -0.441 0.000 1.151 150 I CB 1.349 39.005 38.000 -0.574 0.000 1.293 150 I HN 0.691 nan 8.210 nan 0.000 0.458 151 D N 5.358 125.550 120.400 -0.346 0.000 2.772 151 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 151 D C 1.157 177.374 176.300 -0.139 0.000 1.143 151 D CA 1.644 55.521 54.000 -0.205 0.000 0.700 151 D CB -0.859 39.859 40.800 -0.136 0.000 1.076 151 D HN 1.134 nan 8.370 nan 0.000 0.430 152 G N -1.882 106.839 108.800 -0.132 0.000 2.225 152 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.254 152 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.254 152 G C 0.484 175.338 174.900 -0.077 0.000 0.988 152 G CA 1.103 46.150 45.100 -0.088 0.000 0.625 152 G HN 1.034 nan 8.290 nan 0.000 0.527 153 K N 0.980 121.321 120.400 -0.098 0.000 2.227 153 K HA 0.746 5.064 4.320 -0.002 0.000 0.280 153 K C 0.211 176.775 176.600 -0.059 0.000 1.041 153 K CA 0.239 56.481 56.287 -0.075 0.000 0.905 153 K CB 0.893 33.340 32.500 -0.089 0.000 1.068 153 K HN 0.631 nan 8.250 nan 0.000 0.470 154 E N 1.828 122.012 120.200 -0.026 0.000 2.384 154 E HA 0.081 4.429 4.350 -0.002 0.000 0.266 154 E C -0.577 176.035 176.600 0.020 0.000 1.012 154 E CA -0.486 55.919 56.400 0.008 0.000 0.901 154 E CB 0.580 30.286 29.700 0.010 0.000 0.967 154 E HN 0.391 nan 8.360 nan 0.000 0.435 155 R N 3.369 123.910 120.500 0.068 0.000 2.265 155 R HA 0.130 4.469 4.340 -0.002 0.000 0.328 155 R C 0.243 176.595 176.300 0.087 0.000 0.969 155 R CA -0.016 56.120 56.100 0.059 0.000 0.832 155 R CB 1.142 31.477 30.300 0.060 0.000 1.139 155 R HN 0.753 nan 8.270 nan 0.000 0.457 156 Q N 1.465 121.296 119.800 0.051 0.000 2.178 156 Q HA 0.086 4.425 4.340 -0.002 0.000 0.195 156 Q C -0.050 175.976 176.000 0.043 0.000 0.960 156 Q CA 0.672 56.507 55.803 0.054 0.000 0.843 156 Q CB 0.142 28.901 28.738 0.035 0.000 0.927 156 Q HN 0.519 nan 8.270 nan 0.000 0.487 157 N N -0.255 118.458 118.700 0.022 0.000 2.482 157 N HA 0.279 5.018 4.740 -0.002 0.000 0.260 157 N C 0.272 175.776 175.510 -0.009 0.000 1.236 157 N CA 0.835 53.892 53.050 0.010 0.000 0.938 157 N CB 0.776 39.268 38.487 0.008 0.000 1.128 157 N HN 0.391 nan 8.380 nan 0.000 0.448 158 G N -0.806 107.986 108.800 -0.012 0.000 2.160 158 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.251 158 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.251 158 G C -0.220 174.641 174.900 -0.064 0.000 1.008 158 G CA 0.535 45.613 45.100 -0.036 0.000 0.724 158 G HN 0.676 nan 8.290 nan 0.000 0.514 159 V N -1.036 118.861 119.914 -0.028 0.000 2.555 159 V HA 0.901 5.020 4.120 -0.002 0.000 0.302 159 V C -0.304 175.819 176.094 0.048 0.000 1.038 159 V CA -1.410 60.880 62.300 -0.016 0.000 0.887 159 V CB 1.697 33.546 31.823 0.044 0.000 0.991 159 V HN 0.376 nan 8.190 nan 0.000 0.434 160 L N 6.016 127.276 121.223 0.062 0.000 2.341 160 L HA 0.669 5.007 4.340 -0.002 0.000 0.278 160 L C -0.143 176.806 176.870 0.131 0.000 1.005 160 L CA -0.239 54.650 54.840 0.081 0.000 0.818 160 L CB 1.888 43.980 42.059 0.056 0.000 1.259 160 L HN 0.698 nan 8.230 nan 0.000 0.418 161 N N 2.015 120.790 118.700 0.125 0.000 2.284 161 N HA 0.832 5.571 4.740 -0.002 0.000 0.300 161 N C -0.782 174.802 175.510 0.123 0.000 1.047 161 N CA -0.486 52.651 53.050 0.145 0.000 0.821 161 N CB 2.104 40.672 38.487 0.136 0.000 1.337 161 N HN 0.760 nan 8.380 nan 0.000 0.482 162 S N -0.330 115.454 115.700 0.141 0.000 2.575 162 S HA 0.703 5.172 4.470 -0.002 0.000 0.278 162 S C -0.817 173.866 174.600 0.138 0.000 1.139 162 S CA -0.743 57.530 58.200 0.121 0.000 0.954 162 S CB 0.332 63.598 63.200 0.110 0.000 1.054 162 S HN 0.629 nan 8.310 nan 0.000 0.483 163 W N 1.700 123.072 121.300 0.121 0.000 2.761 163 W HA 0.770 5.429 4.660 -0.002 0.000 0.340 163 W C 0.434 177.014 176.519 0.102 0.000 1.072 163 W CA -0.357 57.067 57.345 0.132 0.000 1.215 163 W CB -0.127 29.419 29.460 0.142 0.000 1.420 163 W HN 1.185 nan 8.180 nan 0.000 0.519 164 T N -0.414 114.194 114.554 0.089 0.000 2.874 164 T HA 0.433 4.781 4.350 -0.002 0.000 0.281 164 T C -0.471 174.295 174.700 0.110 0.000 0.994 164 T CA 0.266 62.403 62.100 0.062 0.000 1.015 164 T CB 1.514 70.388 68.868 0.012 0.000 1.028 164 T HN 0.621 nan 8.240 nan 0.000 0.523 165 D N -0.533 119.918 120.400 0.084 0.000 2.411 165 D HA 0.167 4.806 4.640 -0.002 0.000 0.251 165 D C 0.129 176.447 176.300 0.030 0.000 1.201 165 D CA -0.403 53.674 54.000 0.128 0.000 0.996 165 D CB 0.719 41.569 40.800 0.083 0.000 1.101 165 D HN 0.675 nan 8.370 nan 0.000 0.504 166 Q N 0.941 120.710 119.800 -0.051 0.000 2.283 166 Q HA -0.091 4.247 4.340 -0.002 0.000 0.301 166 Q C -0.323 175.535 176.000 -0.238 0.000 1.063 166 Q CA 0.142 55.688 55.803 -0.428 0.000 0.952 166 Q CB 0.327 28.839 28.738 -0.377 0.000 1.166 166 Q HN 0.369 nan 8.270 nan 0.000 0.381 167 N N 1.893 120.429 118.700 -0.274 0.000 2.470 167 N HA -0.043 4.696 4.740 -0.002 0.000 0.268 167 N C 0.585 176.014 175.510 -0.135 0.000 1.136 167 N CA 0.416 53.367 53.050 -0.165 0.000 0.961 167 N CB 1.016 39.407 38.487 -0.160 0.000 1.067 167 N HN 0.746 nan 8.380 nan 0.000 0.468 168 S N 3.611 119.260 115.700 -0.086 0.000 2.447 168 S HA -0.083 4.385 4.470 -0.002 0.000 0.233 168 S C 1.484 176.048 174.600 -0.059 0.000 1.006 168 S CA 0.712 58.876 58.200 -0.060 0.000 0.957 168 S CB 0.102 63.283 63.200 -0.031 0.000 0.773 168 S HN 0.480 nan 8.310 nan 0.000 0.507 169 K N 2.183 122.545 120.400 -0.064 0.000 2.044 169 K HA 0.025 4.343 4.320 -0.002 0.000 0.204 169 K C 1.357 177.917 176.600 -0.067 0.000 1.049 169 K CA 1.635 57.889 56.287 -0.055 0.000 0.945 169 K CB -0.167 32.304 32.500 -0.048 0.000 0.724 169 K HN 0.721 nan 8.250 nan 0.000 0.440 170 D N -2.334 118.012 120.400 -0.089 0.000 2.540 170 D HA 0.113 4.751 4.640 -0.002 0.000 0.229 170 D C -0.623 175.589 176.300 -0.147 0.000 1.250 170 D CA 0.036 53.977 54.000 -0.099 0.000 0.817 170 D CB 0.223 40.978 40.800 -0.076 0.000 1.060 170 D HN -0.069 nan 8.370 nan 0.000 0.508 171 S N -0.434 115.160 115.700 -0.177 0.000 3.521 171 S HA -0.167 4.301 4.470 -0.002 0.000 0.328 171 S C 0.535 174.945 174.600 -0.317 0.000 1.165 171 S CA 1.209 59.259 58.200 -0.250 0.000 0.941 171 S CB -2.570 60.479 63.200 -0.252 0.000 0.951 171 S HN 0.839 nan 8.310 nan 0.000 0.539 172 T N -1.477 112.905 114.554 -0.286 0.000 2.948 172 T HA 0.786 5.135 4.350 -0.002 0.000 0.285 172 T C -0.312 174.089 174.700 -0.498 0.000 1.019 172 T CA -0.764 61.186 62.100 -0.251 0.000 1.013 172 T CB 1.152 69.955 68.868 -0.109 0.000 1.117 172 T HN 0.159 nan 8.240 nan 0.000 0.533 173 Y N -0.658 119.436 120.300 -0.343 0.000 2.602 173 Y HA 0.720 5.268 4.550 -0.002 0.000 0.330 173 Y C 0.637 176.066 175.900 -0.785 0.000 1.114 173 Y CA -0.830 56.954 58.100 -0.526 0.000 1.182 173 Y CB 2.379 40.461 38.460 -0.630 0.000 1.305 173 Y HN 0.786 nan 8.280 nan 0.000 0.502 174 S N 1.488 117.015 115.700 -0.288 0.000 2.618 174 S HA 0.754 5.223 4.470 -0.002 0.000 0.277 174 S C -1.440 173.241 174.600 0.134 0.000 1.138 174 S CA -0.921 57.224 58.200 -0.092 0.000 0.844 174 S CB 2.271 65.447 63.200 -0.040 0.000 1.127 174 S HN 0.643 nan 8.310 nan 0.000 0.474 175 M N 1.902 121.674 119.600 0.287 0.000 2.534 175 M HA 0.553 5.032 4.480 -0.002 0.000 0.280 175 M C -1.904 174.586 176.300 0.317 0.000 1.217 175 M CA -0.331 55.143 55.300 0.291 0.000 0.893 175 M CB 1.996 34.811 32.600 0.359 0.000 1.730 175 M HN 0.750 nan 8.290 nan 0.000 0.483 176 S N 1.780 117.662 115.700 0.303 0.000 2.521 176 S HA 0.778 5.247 4.470 -0.002 0.000 0.295 176 S C -1.208 173.572 174.600 0.300 0.000 1.098 176 S CA -0.584 57.852 58.200 0.395 0.000 0.999 176 S CB 1.992 65.465 63.200 0.454 0.000 1.034 176 S HN 0.736 nan 8.310 nan 0.000 0.483 177 S N 1.880 117.776 115.700 0.327 0.000 2.561 177 S HA 0.719 5.188 4.470 -0.002 0.000 0.303 177 S C -1.020 173.863 174.600 0.473 0.000 1.110 177 S CA -0.384 58.048 58.200 0.388 0.000 1.034 177 S CB 1.208 64.658 63.200 0.417 0.000 1.010 177 S HN 0.838 nan 8.310 nan 0.000 0.482 178 T N 4.908 119.631 114.554 0.282 0.000 2.812 178 T HA 0.481 4.830 4.350 -0.002 0.000 0.282 178 T C -1.096 173.498 174.700 -0.176 0.000 0.990 178 T CA -0.439 61.706 62.100 0.076 0.000 0.960 178 T CB 1.187 70.076 68.868 0.036 0.000 0.948 178 T HN 0.538 nan 8.240 nan 0.000 0.438 179 L N 3.958 124.853 121.223 -0.548 0.000 2.280 179 L HA 0.584 4.922 4.340 -0.002 0.000 0.287 179 L C -0.272 176.377 176.870 -0.369 0.000 1.023 179 L CA 0.089 54.526 54.840 -0.672 0.000 0.819 179 L CB 0.898 42.170 42.059 -1.311 0.000 1.212 179 L HN 0.590 nan 8.230 nan 0.000 0.420 180 T N 6.348 120.771 114.554 -0.218 0.000 2.795 180 T HA 0.704 5.052 4.350 -0.002 0.000 0.282 180 T C -0.099 174.543 174.700 -0.096 0.000 0.980 180 T CA -0.286 61.728 62.100 -0.143 0.000 1.012 180 T CB 0.997 69.809 68.868 -0.093 0.000 0.936 180 T HN 0.497 nan 8.240 nan 0.000 0.457 181 L N 1.491 122.672 121.223 -0.071 0.000 2.301 181 L HA 0.690 5.029 4.340 -0.002 0.000 0.249 181 L C 0.606 177.478 176.870 0.003 0.000 1.069 181 L CA -1.312 53.528 54.840 -0.000 0.000 0.865 181 L CB 2.050 44.156 42.059 0.079 0.000 1.467 181 L HN 0.676 nan 8.230 nan 0.000 0.419 182 T N -3.596 110.985 114.554 0.046 0.000 2.927 182 T HA 0.228 4.577 4.350 -0.002 0.000 0.281 182 T C 0.648 175.394 174.700 0.076 0.000 0.998 182 T CA -0.692 61.432 62.100 0.040 0.000 1.019 182 T CB 1.611 70.505 68.868 0.044 0.000 1.061 182 T HN 0.667 nan 8.240 nan 0.000 0.518 183 K N 0.282 120.718 120.400 0.060 0.000 2.211 183 K HA -0.176 4.143 4.320 -0.002 0.000 0.204 183 K C 1.040 177.726 176.600 0.142 0.000 1.047 183 K CA 1.638 57.986 56.287 0.103 0.000 0.935 183 K CB -0.211 32.326 32.500 0.061 0.000 0.728 183 K HN 0.602 nan 8.250 nan 0.000 0.452 184 D N 0.853 121.310 120.400 0.096 0.000 2.091 184 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 184 D C 1.877 178.230 176.300 0.088 0.000 0.980 184 D CA 0.841 54.885 54.000 0.073 0.000 0.831 184 D CB -0.133 40.695 40.800 0.045 0.000 0.987 184 D HN 0.242 nan 8.370 nan 0.000 0.460 185 E N 0.187 120.460 120.200 0.123 0.000 2.038 185 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 185 E C 2.148 178.919 176.600 0.284 0.000 1.000 185 E CA 0.700 57.206 56.400 0.177 0.000 0.803 185 E CB -0.384 29.427 29.700 0.185 0.000 0.750 185 E HN 0.354 nan 8.360 nan 0.000 0.448 186 Y N 1.950 122.352 120.300 0.171 0.000 2.165 186 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 186 Y C 1.815 177.845 175.900 0.216 0.000 1.155 186 Y CA 1.886 60.115 58.100 0.215 0.000 1.164 186 Y CB -0.058 38.428 38.460 0.042 0.000 0.978 186 Y HN 0.058 nan 8.280 nan 0.000 0.513 187 E N -0.485 119.746 120.200 0.051 0.000 2.482 187 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 187 E C 1.980 178.516 176.600 -0.107 0.000 1.047 187 E CA 0.196 56.556 56.400 -0.067 0.000 0.869 187 E CB -0.010 29.704 29.700 0.023 0.000 0.836 187 E HN 0.482 nan 8.360 nan 0.000 0.520 188 R N -0.103 120.302 120.500 -0.157 0.000 2.240 188 R HA 0.048 4.387 4.340 -0.002 0.000 0.203 188 R C 0.677 176.672 176.300 -0.508 0.000 1.011 188 R CA 0.484 56.374 56.100 -0.349 0.000 1.007 188 R CB 0.310 30.311 30.300 -0.498 0.000 0.911 188 R HN 0.154 nan 8.270 nan 0.000 0.468 189 H N -1.235 117.805 119.070 -0.050 0.000 2.676 189 H HA 0.264 4.819 4.556 -0.002 0.000 0.352 189 H C 0.078 175.344 175.328 -0.104 0.000 1.193 189 H CA -0.729 55.253 56.048 -0.110 0.000 1.243 189 H CB 1.620 31.253 29.762 -0.214 0.000 1.751 189 H HN -0.078 nan 8.280 nan 0.000 0.567 190 N N 0.167 118.854 118.700 -0.022 0.000 2.530 190 N HA -0.052 4.687 4.740 -0.002 0.000 0.216 190 N C 0.142 175.609 175.510 -0.073 0.000 1.031 190 N CA 0.434 53.465 53.050 -0.031 0.000 1.063 190 N CB -0.121 38.343 38.487 -0.037 0.000 1.346 190 N HN 0.503 nan 8.380 nan 0.000 0.515 191 S N -0.075 115.496 115.700 -0.214 0.000 2.489 191 S HA 0.518 4.987 4.470 -0.002 0.000 0.291 191 S C -1.208 173.078 174.600 -0.523 0.000 1.151 191 S CA -0.700 57.339 58.200 -0.269 0.000 1.082 191 S CB 0.592 63.692 63.200 -0.167 0.000 1.019 191 S HN 0.161 nan 8.310 nan 0.000 0.492 192 Y N 1.024 120.992 120.300 -0.553 0.000 2.335 192 Y HA 0.494 5.043 4.550 -0.002 0.000 0.338 192 Y C 0.530 176.322 175.900 -0.180 0.000 0.977 192 Y CA -0.617 57.275 58.100 -0.347 0.000 1.114 192 Y CB 2.099 40.295 38.460 -0.440 0.000 1.182 192 Y HN 0.685 nan 8.280 nan 0.000 0.463 193 T N 2.703 117.300 114.554 0.072 0.000 2.829 193 T HA 0.349 4.698 4.350 -0.002 0.000 0.280 193 T C -1.113 173.512 174.700 -0.125 0.000 0.999 193 T CA -0.540 61.556 62.100 -0.008 0.000 0.983 193 T CB 1.028 69.858 68.868 -0.063 0.000 0.968 193 T HN 0.736 nan 8.240 nan 0.000 0.446 194 c N 3.976 122.389 118.600 -0.311 0.000 2.301 194 c HA 0.636 5.205 4.570 -0.002 0.000 0.323 194 c C -0.233 173.630 174.090 -0.378 0.000 1.265 194 c CA -0.473 55.455 56.329 -0.668 0.000 1.503 194 c CB -0.588 41.505 42.510 -0.696 0.000 2.195 194 c HN 1.016 nan 8.230 nan 0.000 0.477 195 E N 3.979 123.964 120.200 -0.357 0.000 2.218 195 E HA 0.694 5.043 4.350 -0.002 0.000 0.263 195 E C -0.938 175.542 176.600 -0.200 0.000 0.879 195 E CA -0.254 56.016 56.400 -0.216 0.000 0.762 195 E CB 1.714 31.320 29.700 -0.157 0.000 1.166 195 E HN 0.894 nan 8.360 nan 0.000 0.415 196 A N 3.129 125.851 122.820 -0.164 0.000 2.365 196 A HA 0.684 5.002 4.320 -0.002 0.000 0.318 196 A C -0.714 176.805 177.584 -0.108 0.000 1.091 196 A CA -0.622 51.322 52.037 -0.155 0.000 0.763 196 A CB 1.815 20.698 19.000 -0.195 0.000 1.248 196 A HN 0.534 nan 8.150 nan 0.000 0.442 197 T N 2.020 116.520 114.554 -0.089 0.000 2.807 197 T HA 0.605 4.954 4.350 -0.002 0.000 0.279 197 T C -0.677 174.019 174.700 -0.006 0.000 0.993 197 T CA -0.222 61.850 62.100 -0.046 0.000 0.970 197 T CB 0.718 69.558 68.868 -0.046 0.000 0.950 197 T HN 0.713 nan 8.240 nan 0.000 0.441 198 H N 1.773 120.769 119.070 -0.122 0.000 2.961 198 H HA 0.263 4.818 4.556 -0.002 0.000 0.371 198 H C 0.706 175.991 175.328 -0.071 0.000 1.190 198 H CA -0.858 55.114 56.048 -0.128 0.000 1.138 198 H CB 1.927 31.591 29.762 -0.164 0.000 1.816 198 H HN 0.690 nan 8.280 nan 0.000 0.551 199 K N 0.454 120.593 120.400 -0.436 0.000 2.360 199 K HA -0.081 4.238 4.320 -0.002 0.000 0.201 199 K C 1.003 177.501 176.600 -0.170 0.000 1.046 199 K CA 1.820 57.941 56.287 -0.278 0.000 0.945 199 K CB -0.133 32.197 32.500 -0.283 0.000 0.750 199 K HN 0.449 nan 8.250 nan 0.000 0.464 200 T N -3.774 110.706 114.554 -0.124 0.000 3.169 200 T HA 0.225 4.573 4.350 -0.002 0.000 0.250 200 T C 1.755 176.496 174.700 0.070 0.000 1.111 200 T CA 0.453 62.584 62.100 0.053 0.000 1.010 200 T CB 0.426 69.424 68.868 0.216 0.000 0.984 200 T HN 0.386 nan 8.240 nan 0.000 0.537 201 S N 0.702 116.427 115.700 0.043 0.000 2.811 201 S HA 0.547 5.016 4.470 -0.002 0.000 0.237 201 S C 1.922 176.525 174.600 0.005 0.000 1.038 201 S CA 1.392 59.611 58.200 0.031 0.000 0.881 201 S CB -0.670 62.551 63.200 0.035 0.000 0.815 201 S HN 1.019 nan 8.310 nan 0.000 0.582 202 T N -1.146 113.403 114.554 -0.009 0.000 12.408 202 T HA 0.066 4.414 4.350 -0.002 0.000 0.400 202 T C 1.186 175.877 174.700 -0.015 0.000 1.578 202 T CA 2.164 64.255 62.100 -0.015 0.000 2.574 202 T CB -2.522 66.339 68.868 -0.010 0.000 2.652 202 T HN 1.994 nan 8.240 nan 0.000 0.671 203 S N 3.986 119.680 115.700 -0.011 0.000 2.451 203 S HA 0.725 5.194 4.470 -0.002 0.000 0.301 203 S C -2.122 172.467 174.600 -0.019 0.000 1.116 203 S CA -1.026 57.165 58.200 -0.016 0.000 1.093 203 S CB 0.859 nan 63.200 nan 0.000 1.017 203 S HN 0.704 nan 8.310 nan 0.000 0.482 204 P HA 0.212 nan 4.420 nan 0.000 0.266 204 P C -0.927 176.346 177.300 -0.045 0.000 1.195 204 P CA -0.194 62.881 63.100 -0.041 0.000 0.768 204 P CB 0.341 32.010 31.700 -0.051 0.000 0.838 205 I N 2.850 123.387 120.570 -0.056 0.000 2.496 205 I HA 0.110 4.278 4.170 -0.002 0.000 0.285 205 I C 0.537 176.606 176.117 -0.080 0.000 1.080 205 I CA 0.028 61.293 61.300 -0.059 0.000 1.404 205 I CB 0.676 38.635 38.000 -0.068 0.000 1.403 205 I HN 0.095 nan 8.210 nan 0.000 0.539 206 V N 4.973 124.846 119.914 -0.069 0.000 2.735 206 V HA 0.924 5.043 4.120 -0.002 0.000 0.310 206 V C 0.026 176.079 176.094 -0.068 0.000 1.061 206 V CA -0.882 61.370 62.300 -0.080 0.000 0.913 206 V CB 1.530 33.315 31.823 -0.063 0.000 1.005 206 V HN 0.725 nan 8.190 nan 0.000 0.428 207 K N 1.269 121.621 120.400 -0.080 0.000 2.581 207 K HA 0.841 5.160 4.320 -0.002 0.000 0.249 207 K C -0.583 176.006 176.600 -0.019 0.000 0.966 207 K CA -0.120 56.139 56.287 -0.048 0.000 0.811 207 K CB 1.803 34.264 32.500 -0.064 0.000 1.223 207 K HN 1.224 nan 8.250 nan 0.000 0.438 208 S N 0.136 115.852 115.700 0.027 0.000 2.588 208 S HA 0.912 5.381 4.470 -0.002 0.000 0.275 208 S C -0.652 174.040 174.600 0.153 0.000 1.130 208 S CA -0.792 57.442 58.200 0.055 0.000 0.855 208 S CB 0.988 64.172 63.200 -0.027 0.000 1.116 208 S HN 1.536 nan 8.310 nan 0.000 0.472 209 F N -1.502 118.513 119.950 0.109 0.000 2.556 209 F HA 0.882 5.408 4.527 -0.002 0.000 0.314 209 F C -0.343 175.547 175.800 0.150 0.000 1.106 209 F CA -0.950 57.112 58.000 0.103 0.000 0.911 209 F CB 0.585 39.645 39.000 0.101 0.000 1.190 209 F HN 0.848 nan 8.300 nan 0.000 0.448 210 N N 2.609 121.414 118.700 0.175 0.000 2.509 210 N HA 0.568 5.307 4.740 -0.002 0.000 0.287 210 N C -0.651 175.010 175.510 0.250 0.000 1.121 210 N CA -0.879 52.225 53.050 0.089 0.000 0.977 210 N CB 1.361 39.883 38.487 0.057 0.000 1.167 210 N HN 0.926 nan 8.380 nan 0.000 0.476 211 R N 0.000 120.623 120.500 0.205 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 211 R CA 0.000 56.249 56.100 0.249 0.000 0.921 211 R CB 0.000 30.409 30.300 0.182 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535