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 1y0e_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXLPHGLIVS CQALPDEPLH SSFIXSKXAL AAYEGGAVGI RANTKEDILA DATA SEQUENCE IKETVDLPVI GIVKRDYDHS DVFITATSKE VDELIESQCE VIALDATLQQ DATA SEQUENCE RPKETLDELV SYIRTHAPNV EIXADIATVE EAKNAARLGF DYIGTTLHGY DATA SEQUENCE TSYTQGQLLY QNDFQFLKDV LQSVDAKVIA EGNVITPDXY KRVXDLGVHC DATA SEQUENCE SVVGGAITRP KEITKRFVQV XE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.703 177.584 0.199 0.000 1.274 0 A CA 0.000 52.118 52.037 0.136 0.000 0.836 0 A CB 0.000 19.087 19.000 0.146 0.000 0.831 3 P HA 0.159 nan 4.420 nan 0.000 0.279 3 P C -0.914 176.389 177.300 0.005 0.000 1.282 3 P CA -0.342 62.843 63.100 0.142 0.000 0.788 3 P CB 0.381 32.136 31.700 0.092 0.000 1.139 4 H N -0.779 118.189 119.070 -0.171 0.000 2.944 4 H HA 0.503 5.059 4.556 0.000 0.000 0.278 4 H C 0.540 175.817 175.328 -0.085 0.000 1.083 4 H CA 1.498 57.388 56.048 -0.263 0.000 1.479 4 H CB -0.740 28.896 29.762 -0.211 0.000 1.486 4 H HN 0.651 nan 8.280 nan 0.000 0.493 5 G N 3.066 111.683 108.800 -0.304 0.000 2.404 5 G HA2 0.115 4.075 3.960 0.000 0.000 0.253 5 G HA3 0.115 4.075 3.960 0.000 0.000 0.253 5 G C -1.912 172.983 174.900 -0.009 0.000 1.253 5 G CA -0.675 44.365 45.100 -0.101 0.000 0.917 5 G HN 0.646 nan 8.290 nan 0.000 0.480 6 L N 1.512 122.718 121.223 -0.028 0.000 2.272 6 L HA 0.700 5.040 4.340 0.000 0.000 0.289 6 L C -0.161 176.632 176.870 -0.128 0.000 1.032 6 L CA -0.847 53.878 54.840 -0.192 0.000 0.810 6 L CB 0.860 42.675 42.059 -0.406 0.000 1.205 6 L HN 0.426 nan 8.230 nan 0.000 0.422 7 I N 6.279 126.781 120.570 -0.114 0.000 2.353 7 I HA 0.303 4.473 4.170 0.000 0.000 0.293 7 I C -0.255 175.808 176.117 -0.089 0.000 0.992 7 I CA -0.641 60.612 61.300 -0.078 0.000 1.268 7 I CB 1.514 39.477 38.000 -0.062 0.000 1.387 7 I HN 0.228 nan 8.210 nan 0.000 0.478 8 V N 5.008 124.881 119.914 -0.067 0.000 2.394 8 V HA 0.190 4.310 4.120 0.000 0.000 0.282 8 V C 0.589 176.660 176.094 -0.039 0.000 1.031 8 V CA -0.489 61.774 62.300 -0.061 0.000 0.881 8 V CB 1.601 33.391 31.823 -0.056 0.000 0.982 8 V HN 0.852 nan 8.190 nan 0.000 0.451 9 S N 4.348 120.028 115.700 -0.032 0.000 2.474 9 S HA 0.205 4.675 4.470 0.000 0.000 0.276 9 S C -0.123 174.468 174.600 -0.015 0.000 1.227 9 S CA -0.477 57.711 58.200 -0.020 0.000 1.050 9 S CB -0.119 63.072 63.200 -0.013 0.000 0.939 9 S HN 0.838 nan 8.310 nan 0.000 0.490 10 C N 6.503 125.795 119.300 -0.013 0.000 2.566 10 C HA 0.485 4.945 4.460 0.000 0.000 0.300 10 C C 0.035 175.024 174.990 -0.001 0.000 1.147 10 C CA -0.818 58.193 59.018 -0.012 0.000 1.644 10 C CB -1.270 26.456 27.740 -0.022 0.000 1.691 10 C HN 0.826 nan 8.230 nan 0.000 0.440 11 Q N 1.223 121.030 119.800 0.011 0.000 2.377 11 Q HA 0.808 5.148 4.340 0.000 0.000 0.271 11 Q C -0.687 175.342 176.000 0.048 0.000 1.077 11 Q CA -0.434 55.388 55.803 0.031 0.000 0.820 11 Q CB 2.542 31.299 28.738 0.030 0.000 1.347 11 Q HN 0.662 nan 8.270 nan 0.000 0.444 12 A N 2.382 125.253 122.820 0.086 0.000 2.547 12 A HA 0.460 4.780 4.320 0.000 0.000 0.279 12 A C -1.416 176.294 177.584 0.209 0.000 1.088 12 A CA -0.540 51.566 52.037 0.116 0.000 0.796 12 A CB 0.561 19.628 19.000 0.111 0.000 1.308 12 A HN 0.489 nan 8.150 nan 0.000 0.415 13 L N 2.754 124.035 121.223 0.095 0.000 2.466 13 L HA 0.384 4.724 4.340 0.000 0.000 0.257 13 L C -1.213 175.500 176.870 -0.261 0.000 1.189 13 L CA -1.368 53.469 54.840 -0.006 0.000 0.813 13 L CB -0.018 42.030 42.059 -0.018 0.000 1.118 13 L HN 0.392 nan 8.230 nan 0.000 0.471 14 P HA -0.185 nan 4.420 nan 0.000 0.218 14 P C 0.268 177.326 177.300 -0.403 0.000 1.152 14 P CA 1.478 64.072 63.100 -0.844 0.000 0.857 14 P CB 0.202 31.650 31.700 -0.419 0.000 0.787 15 D N -1.430 118.844 120.400 -0.210 0.000 2.339 15 D HA 0.040 4.680 4.640 0.000 0.000 0.217 15 D C 0.402 176.673 176.300 -0.048 0.000 1.050 15 D CA 0.409 54.345 54.000 -0.107 0.000 0.856 15 D CB 0.028 40.779 40.800 -0.082 0.000 0.922 15 D HN 0.357 nan 8.370 nan 0.000 0.518 16 E N 0.716 120.899 120.200 -0.028 0.000 2.277 16 E HA 0.126 4.476 4.350 0.000 0.000 0.274 16 E C -1.512 175.121 176.600 0.055 0.000 1.022 16 E CA -1.789 54.622 56.400 0.019 0.000 0.853 16 E CB 1.502 31.220 29.700 0.031 0.000 1.086 16 E HN -0.161 nan 8.360 nan 0.000 0.397 17 P HA -0.169 nan 4.420 nan 0.000 0.216 17 P C 0.578 177.919 177.300 0.067 0.000 1.153 17 P CA 0.997 64.126 63.100 0.048 0.000 0.858 17 P CB 0.239 31.958 31.700 0.032 0.000 0.789 18 L N -2.169 119.096 121.223 0.070 0.000 2.645 18 L HA 0.099 4.439 4.340 0.000 0.000 0.234 18 L C 0.653 177.576 176.870 0.089 0.000 1.165 18 L CA -0.264 54.615 54.840 0.066 0.000 0.944 18 L CB -2.390 39.694 42.059 0.041 0.000 1.149 18 L HN 0.079 nan 8.230 nan 0.000 0.446 19 H N 0.468 119.552 119.070 0.023 0.000 3.091 19 H HA 0.350 4.906 4.556 0.000 0.000 0.289 19 H C -0.010 175.341 175.328 0.037 0.000 0.995 19 H CA 0.331 56.393 56.048 0.024 0.000 1.461 19 H CB 0.315 30.088 29.762 0.018 0.000 1.510 19 H HN 0.175 nan 8.280 nan 0.000 0.546 20 S N 3.253 118.772 115.700 -0.303 0.000 2.674 20 S HA 0.075 4.545 4.470 0.000 0.000 0.321 20 S C 0.585 175.117 174.600 -0.114 0.000 0.934 20 S CA -0.159 57.922 58.200 -0.199 0.000 0.827 20 S CB 0.203 63.401 63.200 -0.003 0.000 1.041 20 S HN 0.619 nan 8.310 nan 0.000 0.470 21 S N 3.166 118.813 115.700 -0.089 0.000 2.368 21 S HA -0.011 4.459 4.470 0.000 0.000 0.225 21 S C 1.395 176.001 174.600 0.010 0.000 1.030 21 S CA 1.723 59.905 58.200 -0.030 0.000 0.999 21 S CB -0.585 62.609 63.200 -0.008 0.000 0.844 21 S HN 0.739 nan 8.310 nan 0.000 0.459 22 F N 2.439 122.352 119.950 -0.062 0.000 2.069 22 F HA -0.014 4.513 4.527 0.000 0.000 0.298 22 F C 0.962 176.740 175.800 -0.036 0.000 1.113 22 F CA 0.805 58.779 58.000 -0.043 0.000 1.214 22 F CB -0.440 38.536 39.000 -0.039 0.000 0.978 22 F HN 0.040 nan 8.300 nan 0.000 0.474 29 L N 1.405 122.618 121.223 -0.016 0.000 1.990 29 L HA -0.010 4.330 4.340 0.000 0.000 0.213 29 L C 2.612 179.535 176.870 0.089 0.000 1.072 29 L CA 3.151 58.012 54.840 0.034 0.000 0.755 29 L CB -0.742 41.301 42.059 -0.026 0.000 0.889 29 L HN 0.657 nan 8.230 nan 0.000 0.432 30 A N -0.441 122.393 122.820 0.023 0.000 1.903 30 A HA -0.283 4.037 4.320 0.000 0.000 0.219 30 A C 2.458 180.051 177.584 0.014 0.000 1.191 30 A CA 2.683 54.727 52.037 0.012 0.000 0.638 30 A CB -1.428 17.564 19.000 -0.013 0.000 0.823 30 A HN 0.660 nan 8.150 nan 0.000 0.451 31 A N -1.844 120.987 122.820 0.018 0.000 1.898 31 A HA -0.053 4.267 4.320 0.000 0.000 0.216 31 A C 2.149 179.744 177.584 0.018 0.000 1.181 31 A CA 1.691 53.729 52.037 0.002 0.000 0.620 31 A CB -0.828 18.171 19.000 -0.002 0.000 0.819 31 A HN 0.810 nan 8.150 nan 0.000 0.442 32 Y N 1.054 121.329 120.300 -0.041 0.000 2.097 32 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 32 Y C 2.204 178.088 175.900 -0.026 0.000 1.152 32 Y CA 2.327 60.407 58.100 -0.032 0.000 1.136 32 Y CB -0.430 38.011 38.460 -0.031 0.000 0.975 32 Y HN 0.463 nan 8.280 nan 0.000 0.498 33 E N -0.628 119.514 120.200 -0.096 0.000 2.209 33 E HA -0.181 4.169 4.350 0.000 0.000 0.196 33 E C 2.127 178.629 176.600 -0.165 0.000 0.993 33 E CA 0.896 57.197 56.400 -0.164 0.000 0.819 33 E CB -0.442 29.255 29.700 -0.006 0.000 0.745 33 E HN 0.664 nan 8.360 nan 0.000 0.477 34 G N -0.397 108.331 108.800 -0.120 0.000 2.880 34 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 34 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 34 G C 1.013 175.844 174.900 -0.115 0.000 1.157 34 G CA 0.333 45.375 45.100 -0.097 0.000 0.779 34 G HN 0.400 nan 8.290 nan 0.000 0.539 35 G N -1.410 107.287 108.800 -0.171 0.000 2.192 35 G HA2 0.188 4.148 3.960 0.000 0.000 0.193 35 G HA3 0.188 4.148 3.960 0.000 0.000 0.193 35 G C 0.510 175.348 174.900 -0.104 0.000 0.999 35 G CA 0.095 45.108 45.100 -0.146 0.000 0.659 35 G HN 1.215 nan 8.290 nan 0.000 0.503 36 A N 0.192 122.957 122.820 -0.091 0.000 2.520 36 A HA 0.590 4.910 4.320 0.000 0.000 0.235 36 A C 1.704 179.280 177.584 -0.013 0.000 1.065 36 A CA 0.985 52.988 52.037 -0.057 0.000 0.764 36 A CB 0.654 19.631 19.000 -0.037 0.000 1.002 36 A HN 1.633 nan 8.150 nan 0.000 0.502 37 V N 0.057 119.968 119.914 -0.005 0.000 3.578 37 V HA 0.612 4.732 4.120 0.000 0.000 0.290 37 V C 0.673 176.786 176.094 0.032 0.000 1.376 37 V CA 0.727 63.043 62.300 0.026 0.000 1.083 37 V CB -0.749 31.085 31.823 0.018 0.000 0.911 37 V HN 1.553 nan 8.190 nan 0.000 0.433 38 G N -0.294 108.514 108.800 0.013 0.000 2.559 38 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 38 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 38 G C -2.127 172.768 174.900 -0.008 0.000 1.424 38 G CA -0.705 44.398 45.100 0.005 0.000 0.786 38 G HN 0.106 nan 8.290 nan 0.000 0.485 39 I N -0.164 120.398 120.570 -0.014 0.000 2.619 39 I HA 0.568 4.738 4.170 0.000 0.000 0.292 39 I C -0.048 176.054 176.117 -0.026 0.000 1.100 39 I CA -0.643 60.646 61.300 -0.019 0.000 1.043 39 I CB 2.575 40.568 38.000 -0.012 0.000 1.239 39 I HN 0.549 nan 8.210 nan 0.000 0.420 40 R N 4.658 125.142 120.500 -0.027 0.000 2.393 40 R HA 0.925 5.265 4.340 0.000 0.000 0.310 40 R C -1.343 174.947 176.300 -0.015 0.000 0.968 40 R CA -0.338 55.748 56.100 -0.024 0.000 0.867 40 R CB 1.478 31.762 30.300 -0.027 0.000 1.124 40 R HN 0.781 nan 8.270 nan 0.000 0.450 41 A N 3.124 125.938 122.820 -0.010 0.000 2.566 41 A HA 0.454 4.774 4.320 0.000 0.000 0.292 41 A C -1.669 175.918 177.584 0.006 0.000 1.112 41 A CA -0.918 51.117 52.037 -0.003 0.000 0.707 41 A CB 1.921 20.917 19.000 -0.006 0.000 1.302 41 A HN 0.762 nan 8.150 nan 0.000 0.409 42 N N 0.375 119.085 118.700 0.016 0.000 2.346 42 N HA 0.635 5.375 4.740 0.000 0.000 0.289 42 N C -0.710 174.823 175.510 0.038 0.000 1.027 42 N CA 1.066 54.132 53.050 0.027 0.000 0.864 42 N CB 1.401 39.912 38.487 0.039 0.000 1.370 42 N HN 1.992 nan 8.380 nan 0.000 0.481 43 T N -0.417 114.160 114.554 0.039 0.000 0.541 43 T HA -0.175 4.175 4.350 0.000 0.000 0.774 43 T C 0.585 175.303 174.700 0.031 0.000 0.992 43 T CA 0.446 62.571 62.100 0.042 0.000 4.077 43 T CB -0.683 68.219 68.868 0.056 0.000 2.303 43 T HN 0.827 nan 8.240 nan 0.000 0.398 44 K N 1.426 121.845 120.400 0.031 0.000 2.032 44 K HA -0.149 4.171 4.320 0.000 0.000 0.209 44 K C 2.222 178.833 176.600 0.019 0.000 1.048 44 K CA 2.005 58.307 56.287 0.026 0.000 0.927 44 K CB -0.255 32.261 32.500 0.028 0.000 0.712 44 K HN 0.723 nan 8.250 nan 0.000 0.441 45 E N 0.333 120.545 120.200 0.020 0.000 2.070 45 E HA -0.226 4.124 4.350 0.000 0.000 0.197 45 E C 1.630 178.233 176.600 0.004 0.000 1.004 45 E CA 1.884 58.292 56.400 0.012 0.000 0.805 45 E CB -0.055 29.651 29.700 0.011 0.000 0.744 45 E HN 0.390 nan 8.360 nan 0.000 0.451 46 D N 0.132 120.533 120.400 0.003 0.000 2.117 46 D HA -0.109 4.531 4.640 0.000 0.000 0.198 46 D C 1.978 178.273 176.300 -0.008 0.000 0.982 46 D CA 0.699 54.695 54.000 -0.008 0.000 0.828 46 D CB -0.219 40.579 40.800 -0.004 0.000 0.967 46 D HN 0.201 nan 8.370 nan 0.000 0.464 47 I N 0.435 121.005 120.570 0.000 0.000 2.163 47 I HA -0.256 3.914 4.170 0.000 0.000 0.243 47 I C 2.349 178.463 176.117 -0.005 0.000 1.085 47 I CA 0.818 62.117 61.300 -0.002 0.000 1.347 47 I CB -0.211 37.794 38.000 0.007 0.000 1.044 47 I HN 0.003 nan 8.210 nan 0.000 0.408 48 L N 0.410 121.633 121.223 -0.000 0.000 2.012 48 L HA -0.238 4.102 4.340 0.000 0.000 0.210 48 L C 2.884 179.750 176.870 -0.008 0.000 1.073 48 L CA 1.464 56.304 54.840 -0.001 0.000 0.748 48 L CB -0.802 41.261 42.059 0.006 0.000 0.891 48 L HN 0.272 nan 8.230 nan 0.000 0.431 49 A N 0.363 123.179 122.820 -0.008 0.000 1.883 49 A HA -0.208 4.113 4.320 0.000 0.000 0.217 49 A C 2.198 179.761 177.584 -0.036 0.000 1.186 49 A CA 1.769 53.799 52.037 -0.011 0.000 0.624 49 A CB -0.708 18.288 19.000 -0.007 0.000 0.822 49 A HN 0.350 nan 8.150 nan 0.000 0.444 50 I N -0.371 120.173 120.570 -0.043 0.000 2.142 50 I HA -0.263 3.908 4.170 0.000 0.000 0.240 50 I C 2.355 178.439 176.117 -0.055 0.000 1.078 50 I CA 1.516 62.782 61.300 -0.057 0.000 1.343 50 I CB -0.298 37.674 38.000 -0.046 0.000 1.046 50 I HN 0.258 nan 8.210 nan 0.000 0.405 51 K N 0.606 120.983 120.400 -0.038 0.000 2.160 51 K HA -0.193 4.127 4.320 0.000 0.000 0.206 51 K C 1.776 178.352 176.600 -0.042 0.000 1.047 51 K CA 1.108 57.373 56.287 -0.036 0.000 0.930 51 K CB -0.231 32.257 32.500 -0.020 0.000 0.720 51 K HN 0.382 nan 8.250 nan 0.000 0.450 52 E N -0.115 120.063 120.200 -0.036 0.000 2.347 52 E HA -0.059 4.291 4.350 0.000 0.000 0.196 52 E C 1.294 177.863 176.600 -0.052 0.000 1.008 52 E CA 0.975 57.354 56.400 -0.034 0.000 0.852 52 E CB 0.235 29.924 29.700 -0.018 0.000 0.783 52 E HN 0.250 nan 8.360 nan 0.000 0.505 53 T N -0.316 114.194 114.554 -0.073 0.000 2.964 53 T HA 0.167 4.517 4.350 0.000 0.000 0.249 53 T C 0.356 174.964 174.700 -0.153 0.000 1.000 53 T CA 0.008 62.052 62.100 -0.094 0.000 0.992 53 T CB 1.093 69.907 68.868 -0.091 0.000 1.087 53 T HN -0.172 nan 8.240 nan 0.000 0.489 54 V N 2.169 121.983 119.914 -0.165 0.000 2.656 54 V HA 0.421 4.541 4.120 0.000 0.000 0.307 54 V C -0.993 174.960 176.094 -0.236 0.000 1.051 54 V CA -1.003 61.142 62.300 -0.258 0.000 0.893 54 V CB 1.995 33.712 31.823 -0.178 0.000 0.999 54 V HN 0.099 nan 8.190 nan 0.000 0.426 55 D N 4.461 124.642 120.400 -0.365 0.000 2.896 55 D HA 0.430 5.071 4.640 0.000 0.000 0.240 55 D C -0.634 175.614 176.300 -0.086 0.000 1.193 55 D CA 0.401 54.279 54.000 -0.203 0.000 0.983 55 D CB -0.314 40.364 40.800 -0.204 0.000 1.074 55 D HN 0.377 nan 8.370 nan 0.000 0.496 56 L N 1.658 122.853 121.223 -0.046 0.000 2.434 56 L HA 0.488 4.828 4.340 0.000 0.000 0.260 56 L C -2.209 174.666 176.870 0.008 0.000 0.983 56 L CA -2.039 52.814 54.840 0.021 0.000 0.820 56 L CB 2.650 44.741 42.059 0.055 0.000 1.361 56 L HN 0.007 nan 8.230 nan 0.000 0.410 57 P HA 0.129 nan 4.420 nan 0.000 0.269 57 P C -0.980 176.320 177.300 -0.000 0.000 1.209 57 P CA -0.181 62.927 63.100 0.014 0.000 0.776 57 P CB 1.260 32.975 31.700 0.026 0.000 0.876 58 V N 4.373 124.285 119.914 -0.003 0.000 2.448 58 V HA 0.305 4.425 4.120 0.000 0.000 0.295 58 V C 0.557 176.645 176.094 -0.011 0.000 1.025 58 V CA -0.722 61.573 62.300 -0.009 0.000 0.859 58 V CB 1.455 33.274 31.823 -0.007 0.000 0.988 58 V HN 0.380 nan 8.190 nan 0.000 0.431 59 I N 4.438 124.993 120.570 -0.025 0.000 2.337 59 I HA 0.469 4.639 4.170 0.000 0.000 0.291 59 I C 0.985 177.099 176.117 -0.005 0.000 1.046 59 I CA 0.272 61.558 61.300 -0.022 0.000 1.324 59 I CB 0.928 38.897 38.000 -0.052 0.000 1.409 59 I HN 0.710 nan 8.210 nan 0.000 0.494 60 G N 7.333 116.141 108.800 0.012 0.000 2.400 60 G HA2 0.791 4.751 3.960 0.000 0.000 0.333 60 G HA3 0.791 4.751 3.960 0.000 0.000 0.333 60 G C -0.647 174.264 174.900 0.019 0.000 1.143 60 G CA -0.521 44.588 45.100 0.016 0.000 0.914 60 G HN 0.715 nan 8.290 nan 0.000 0.480 61 I N -1.851 118.726 120.570 0.012 0.000 3.191 61 I HA 0.804 4.974 4.170 0.000 0.000 0.313 61 I C -1.360 174.764 176.117 0.012 0.000 1.193 61 I CA -1.413 59.890 61.300 0.004 0.000 0.968 61 I CB 2.463 40.446 38.000 -0.028 0.000 1.262 61 I HN 0.267 nan 8.210 nan 0.000 0.456 62 V N 2.187 122.107 119.914 0.010 0.000 2.419 62 V HA 0.381 4.501 4.120 0.000 0.000 0.287 62 V C -0.351 175.764 176.094 0.034 0.000 1.017 62 V CA -0.658 61.662 62.300 0.033 0.000 0.844 62 V CB 1.203 33.058 31.823 0.053 0.000 1.011 62 V HN 0.634 nan 8.190 nan 0.000 0.429 63 K N 4.617 125.046 120.400 0.049 0.000 2.312 63 K HA 0.634 4.954 4.320 0.000 0.000 0.287 63 K C -0.091 176.607 176.600 0.163 0.000 1.062 63 K CA -0.328 56.026 56.287 0.111 0.000 0.934 63 K CB 1.180 33.797 32.500 0.194 0.000 1.027 63 K HN 0.632 nan 8.250 nan 0.000 0.478 64 R N 2.689 123.318 120.500 0.216 0.000 2.522 64 R HA 0.122 4.462 4.340 0.000 0.000 0.273 64 R C -1.591 174.823 176.300 0.190 0.000 1.133 64 R CA -0.656 55.523 56.100 0.131 0.000 0.969 64 R CB 1.203 31.544 30.300 0.069 0.000 1.235 64 R HN 0.512 nan 8.270 nan 0.000 0.433 65 D N 2.986 123.418 120.400 0.052 0.000 2.302 65 D HA 0.208 4.848 4.640 0.000 0.000 0.248 65 D C -0.837 175.374 176.300 -0.149 0.000 1.094 65 D CA 0.595 54.627 54.000 0.054 0.000 0.897 65 D CB 0.720 41.502 40.800 -0.031 0.000 1.200 65 D HN 0.306 nan 8.370 nan 0.000 0.429 66 Y N 0.450 120.765 120.300 0.025 0.000 2.462 66 Y HA 0.174 4.724 4.550 0.000 0.000 0.346 66 Y C 0.295 176.166 175.900 -0.047 0.000 0.976 66 Y CA -1.060 57.039 58.100 -0.003 0.000 1.044 66 Y CB 1.364 39.838 38.460 0.022 0.000 1.230 66 Y HN 0.124 nan 8.280 nan 0.000 0.455 67 D N 2.824 123.230 120.400 0.011 0.000 2.443 67 D HA 0.064 4.704 4.640 0.000 0.000 0.239 67 D C 0.165 176.370 176.300 -0.158 0.000 1.136 67 D CA 1.038 54.904 54.000 -0.224 0.000 0.879 67 D CB 0.148 40.693 40.800 -0.426 0.000 1.195 67 D HN 0.657 nan 8.370 nan 0.000 0.443 68 H N -1.351 117.765 119.070 0.076 0.000 3.022 68 H HA -0.170 4.386 4.556 0.000 0.000 0.258 68 H C -0.253 175.120 175.328 0.075 0.000 1.212 68 H CA 1.057 57.143 56.048 0.065 0.000 1.126 68 H CB -1.717 28.078 29.762 0.054 0.000 1.267 68 H HN 0.284 nan 8.280 nan 0.000 0.345 69 S N -0.468 115.328 115.700 0.160 0.000 2.533 69 S HA 0.353 4.823 4.470 0.000 0.000 0.271 69 S C 0.151 174.837 174.600 0.144 0.000 1.143 69 S CA -0.588 57.699 58.200 0.145 0.000 0.891 69 S CB 1.551 64.826 63.200 0.125 0.000 1.105 69 S HN 0.087 nan 8.310 nan 0.000 0.468 70 D N 1.891 122.378 120.400 0.144 0.000 2.339 70 D HA 0.121 4.761 4.640 0.000 0.000 0.217 70 D C 0.375 176.834 176.300 0.265 0.000 1.050 70 D CA 0.450 54.549 54.000 0.164 0.000 0.856 70 D CB 0.314 41.198 40.800 0.139 0.000 0.922 70 D HN 0.329 nan 8.370 nan 0.000 0.518 71 V N 2.486 122.533 119.914 0.221 0.000 2.439 71 V HA 0.010 4.130 4.120 0.000 0.000 0.271 71 V C 0.699 176.979 176.094 0.311 0.000 1.040 71 V CA 0.121 62.546 62.300 0.209 0.000 1.002 71 V CB 0.047 31.924 31.823 0.090 0.000 1.000 71 V HN 0.115 nan 8.190 nan 0.000 0.477 72 F N 3.850 123.846 119.950 0.076 0.000 2.880 72 F HA 0.527 5.054 4.527 0.000 0.000 0.346 72 F C 0.330 176.177 175.800 0.078 0.000 1.054 72 F CA -0.493 57.566 58.000 0.099 0.000 1.151 72 F CB -0.047 38.994 39.000 0.068 0.000 1.066 72 F HN 0.212 nan 8.300 nan 0.000 0.566 73 I N 3.445 123.588 120.570 -0.712 0.000 2.294 73 I HA 0.169 4.339 4.170 0.000 0.000 0.295 73 I C 0.107 176.116 176.117 -0.180 0.000 1.098 73 I CA -0.238 60.769 61.300 -0.487 0.000 1.277 73 I CB -0.134 37.550 38.000 -0.527 0.000 1.434 73 I HN 0.243 nan 8.210 nan 0.000 0.498 74 T N 4.226 118.737 114.554 -0.072 0.000 3.580 74 T HA -0.208 4.143 4.350 0.000 0.000 0.402 74 T C 1.177 175.865 174.700 -0.019 0.000 0.765 74 T CA 0.600 62.695 62.100 -0.009 0.000 2.064 74 T CB -0.805 68.066 68.868 0.004 0.000 1.724 74 T HN 0.854 nan 8.240 nan 0.000 0.719 75 A N 0.680 123.492 122.820 -0.013 0.000 1.929 75 A HA 0.310 4.630 4.320 0.000 0.000 0.216 75 A C 1.634 179.104 177.584 -0.189 0.000 1.176 75 A CA 1.655 53.635 52.037 -0.095 0.000 0.628 75 A CB 0.028 18.949 19.000 -0.131 0.000 0.816 75 A HN 1.149 nan 8.150 nan 0.000 0.444 76 T N -4.961 109.475 114.554 -0.196 0.000 2.804 76 T HA 0.427 4.777 4.350 0.000 0.000 0.290 76 T C 0.923 175.502 174.700 -0.202 0.000 1.099 76 T CA 0.362 62.317 62.100 -0.243 0.000 1.011 76 T CB 1.089 69.750 68.868 -0.344 0.000 1.291 76 T HN 0.438 nan 8.240 nan 0.000 0.523 77 S N -0.375 115.131 115.700 -0.323 0.000 2.481 77 S HA -0.038 4.432 4.470 0.000 0.000 0.231 77 S C 1.827 176.296 174.600 -0.217 0.000 0.996 77 S CA 0.813 58.727 58.200 -0.476 0.000 0.942 77 S CB -0.642 61.888 63.200 -1.118 0.000 0.768 77 S HN 0.806 nan 8.310 nan 0.000 0.520 78 K N 1.365 121.695 120.400 -0.117 0.000 2.020 78 K HA -0.217 4.103 4.320 0.000 0.000 0.212 78 K C 1.880 178.494 176.600 0.023 0.000 1.050 78 K CA 2.011 58.291 56.287 -0.012 0.000 0.929 78 K CB -0.243 32.290 32.500 0.056 0.000 0.714 78 K HN 0.321 nan 8.250 nan 0.000 0.443 79 E N 0.166 120.387 120.200 0.034 0.000 2.106 79 E HA -0.120 4.230 4.350 0.000 0.000 0.192 79 E C 1.901 178.527 176.600 0.044 0.000 0.984 79 E CA 0.995 57.427 56.400 0.053 0.000 0.806 79 E CB -0.052 29.685 29.700 0.062 0.000 0.750 79 E HN 0.108 nan 8.360 nan 0.000 0.458 80 V N 1.602 121.536 119.914 0.032 0.000 2.343 80 V HA -0.264 3.856 4.120 0.000 0.000 0.247 80 V C 1.505 177.666 176.094 0.111 0.000 1.051 80 V CA 1.975 64.325 62.300 0.084 0.000 1.036 80 V CB -0.460 31.438 31.823 0.125 0.000 0.654 80 V HN 0.238 nan 8.190 nan 0.000 0.451 81 D N -0.044 120.416 120.400 0.100 0.000 2.097 81 D HA -0.171 4.469 4.640 0.000 0.000 0.195 81 D C 2.219 178.559 176.300 0.067 0.000 0.989 81 D CA 1.386 55.443 54.000 0.095 0.000 0.827 81 D CB -0.193 40.651 40.800 0.073 0.000 0.966 81 D HN 0.569 nan 8.370 nan 0.000 0.456 82 E N 0.261 120.494 120.200 0.056 0.000 2.085 82 E HA -0.130 4.220 4.350 0.000 0.000 0.194 82 E C 2.383 179.011 176.600 0.047 0.000 0.994 82 E CA 0.520 56.949 56.400 0.047 0.000 0.801 82 E CB -0.104 29.623 29.700 0.045 0.000 0.743 82 E HN 0.265 nan 8.360 nan 0.000 0.453 83 L N 0.662 121.917 121.223 0.053 0.000 2.046 83 L HA -0.186 4.154 4.340 0.000 0.000 0.208 83 L C 2.449 179.350 176.870 0.052 0.000 1.077 83 L CA 0.869 55.740 54.840 0.051 0.000 0.747 83 L CB -0.417 41.676 42.059 0.057 0.000 0.896 83 L HN 0.182 nan 8.230 nan 0.000 0.432 84 I N 0.013 120.620 120.570 0.063 0.000 2.127 84 I HA -0.326 3.844 4.170 0.000 0.000 0.241 84 I C 2.434 178.578 176.117 0.044 0.000 1.075 84 I CA 1.554 62.889 61.300 0.057 0.000 1.334 84 I CB -0.374 37.669 38.000 0.071 0.000 1.040 84 I HN 0.270 nan 8.210 nan 0.000 0.405 85 E N 0.738 120.964 120.200 0.042 0.000 2.130 85 E HA -0.242 4.109 4.350 0.000 0.000 0.196 85 E C 2.200 178.817 176.600 0.028 0.000 0.998 85 E CA 1.933 58.353 56.400 0.033 0.000 0.806 85 E CB -0.172 29.547 29.700 0.032 0.000 0.738 85 E HN 0.554 nan 8.360 nan 0.000 0.459 86 S N 0.024 115.742 115.700 0.029 0.000 2.474 86 S HA -0.198 4.272 4.470 0.000 0.000 0.235 86 S C 0.882 175.494 174.600 0.020 0.000 0.997 86 S CA 0.792 59.006 58.200 0.023 0.000 0.949 86 S CB -0.105 63.109 63.200 0.024 0.000 0.766 86 S HN 0.295 nan 8.310 nan 0.000 0.517 87 Q N -0.083 119.731 119.800 0.024 0.000 2.480 87 Q HA -0.197 4.143 4.340 0.000 0.000 0.265 87 Q C 0.298 176.311 176.000 0.021 0.000 1.072 87 Q CA 0.570 56.386 55.803 0.022 0.000 1.018 87 Q CB -3.032 25.716 28.738 0.017 0.000 1.433 87 Q HN 0.990 nan 8.270 nan 0.000 0.513 88 C N -1.242 118.072 119.300 0.023 0.000 2.597 88 C HA 0.103 4.563 4.460 0.000 0.000 0.412 88 C C 1.686 176.695 174.990 0.031 0.000 1.348 88 C CA -0.388 58.644 59.018 0.023 0.000 1.769 88 C CB 0.753 28.506 27.740 0.023 0.000 2.641 88 C HN 0.323 nan 8.230 nan 0.000 0.612 89 E N 1.500 121.719 120.200 0.031 0.000 2.106 89 E HA 0.021 4.371 4.350 0.000 0.000 0.192 89 E C 0.591 177.230 176.600 0.065 0.000 0.984 89 E CA 0.926 57.352 56.400 0.044 0.000 0.806 89 E CB -0.067 29.659 29.700 0.043 0.000 0.750 89 E HN 0.717 nan 8.360 nan 0.000 0.458 90 V N 1.192 121.140 119.914 0.056 0.000 2.540 90 V HA 0.351 4.471 4.120 0.000 0.000 0.302 90 V C -0.263 175.875 176.094 0.075 0.000 1.035 90 V CA -0.689 61.662 62.300 0.084 0.000 0.873 90 V CB 2.017 33.866 31.823 0.044 0.000 0.992 90 V HN 0.006 nan 8.190 nan 0.000 0.428 91 I N 3.984 124.616 120.570 0.103 0.000 2.312 91 I HA 0.673 4.843 4.170 0.000 0.000 0.290 91 I C 0.443 176.644 176.117 0.139 0.000 1.008 91 I CA -0.184 61.176 61.300 0.100 0.000 1.226 91 I CB 1.485 39.541 38.000 0.093 0.000 1.371 91 I HN 0.738 nan 8.210 nan 0.000 0.468 92 A N 8.038 130.922 122.820 0.105 0.000 2.325 92 A HA 0.987 5.307 4.320 0.000 0.000 0.333 92 A C -0.692 176.945 177.584 0.088 0.000 1.155 92 A CA -0.488 51.619 52.037 0.118 0.000 0.814 92 A CB 1.203 20.237 19.000 0.057 0.000 1.206 92 A HN 0.735 nan 8.150 nan 0.000 0.482 93 L N -0.876 120.407 121.223 0.101 0.000 2.518 93 L HA 0.563 4.904 4.340 0.000 0.000 0.257 93 L C -0.620 176.250 176.870 -0.000 0.000 0.980 93 L CA -1.100 53.772 54.840 0.052 0.000 0.837 93 L CB 1.642 43.774 42.059 0.123 0.000 1.410 93 L HN 0.594 nan 8.230 nan 0.000 0.410 94 D N 1.705 122.074 120.400 -0.052 0.000 2.487 94 D HA 0.211 4.851 4.640 0.000 0.000 0.243 94 D C 0.187 176.478 176.300 -0.015 0.000 1.154 94 D CA 0.771 54.738 54.000 -0.055 0.000 0.876 94 D CB 1.821 42.577 40.800 -0.074 0.000 1.161 94 D HN 0.850 nan 8.370 nan 0.000 0.478 95 A N 3.309 126.099 122.820 -0.049 0.000 2.643 95 A HA 0.228 4.548 4.320 0.000 0.000 0.295 95 A C 0.708 178.285 177.584 -0.012 0.000 1.065 95 A CA -0.203 51.781 52.037 -0.087 0.000 0.986 95 A CB -0.134 18.596 19.000 -0.450 0.000 1.212 95 A HN 0.606 nan 8.150 nan 0.000 0.516 96 T N -2.386 112.201 114.554 0.055 0.000 2.788 96 T HA 0.453 4.803 4.350 0.000 0.000 0.287 96 T C 0.935 175.699 174.700 0.106 0.000 1.007 96 T CA -0.417 61.760 62.100 0.129 0.000 1.005 96 T CB 0.461 69.458 68.868 0.215 0.000 1.012 96 T HN 0.156 nan 8.240 nan 0.000 0.530 97 L N 0.134 121.421 121.223 0.107 0.000 2.599 97 L HA 0.102 4.442 4.340 0.000 0.000 0.230 97 L C 1.300 178.197 176.870 0.045 0.000 1.141 97 L CA 0.089 54.950 54.840 0.036 0.000 0.877 97 L CB -0.556 41.473 42.059 -0.050 0.000 1.009 97 L HN 0.696 nan 8.230 nan 0.000 0.447 98 Q N 0.784 120.655 119.800 0.118 0.000 2.364 98 Q HA 0.027 4.367 4.340 0.000 0.000 0.267 98 Q C 0.086 176.133 176.000 0.079 0.000 0.999 98 Q CA -0.125 55.754 55.803 0.126 0.000 0.886 98 Q CB 0.455 29.308 28.738 0.191 0.000 1.243 98 Q HN 0.044 nan 8.270 nan 0.000 0.415 99 Q N 2.477 122.315 119.800 0.065 0.000 2.262 99 Q HA -0.090 4.250 4.340 0.000 0.000 0.298 99 Q C -0.756 175.272 176.000 0.046 0.000 1.083 99 Q CA 0.944 56.775 55.803 0.047 0.000 0.962 99 Q CB 0.416 29.181 28.738 0.046 0.000 1.104 99 Q HN 0.340 nan 8.270 nan 0.000 0.376 100 R N 4.533 125.042 120.500 0.015 0.000 2.549 100 R HA 0.258 4.598 4.340 0.000 0.000 0.267 100 R C -1.666 174.600 176.300 -0.057 0.000 1.045 100 R CA -1.855 54.229 56.100 -0.026 0.000 1.115 100 R CB 0.150 30.418 30.300 -0.053 0.000 1.121 100 R HN 0.544 nan 8.270 nan 0.000 0.543 101 P HA -0.028 nan 4.420 nan 0.000 0.225 101 P C 0.269 177.478 177.300 -0.150 0.000 1.156 101 P CA 1.201 64.202 63.100 -0.165 0.000 0.787 101 P CB 0.450 31.875 31.700 -0.459 0.000 0.802 102 K N -1.229 119.063 120.400 -0.180 0.000 3.149 102 K HA 0.135 4.455 4.320 0.000 0.000 0.270 102 K C -0.530 176.004 176.600 -0.109 0.000 1.757 102 K CA -0.286 55.919 56.287 -0.137 0.000 1.163 102 K CB 0.099 32.492 32.500 -0.178 0.000 2.516 102 K HN -0.314 nan 8.250 nan 0.000 0.565 103 E N 2.260 122.381 120.200 -0.130 0.000 2.398 103 E HA 0.033 4.383 4.350 0.000 0.000 0.263 103 E C -0.365 176.201 176.600 -0.057 0.000 1.046 103 E CA 0.089 56.436 56.400 -0.089 0.000 0.908 103 E CB 0.961 30.593 29.700 -0.114 0.000 0.963 103 E HN 0.431 nan 8.360 nan 0.000 0.431 104 T N 0.005 114.546 114.554 -0.022 0.000 2.802 104 T HA -0.009 4.341 4.350 0.000 0.000 0.305 104 T C 1.144 175.855 174.700 0.018 0.000 1.053 104 T CA -0.702 61.398 62.100 0.000 0.000 1.058 104 T CB 0.449 69.325 68.868 0.013 0.000 0.988 104 T HN 0.373 nan 8.240 nan 0.000 0.539 105 L N 1.257 122.505 121.223 0.042 0.000 1.990 105 L HA -0.082 4.258 4.340 0.000 0.000 0.213 105 L C 1.987 178.917 176.870 0.100 0.000 1.072 105 L CA 2.261 57.152 54.840 0.085 0.000 0.755 105 L CB -1.381 40.741 42.059 0.105 0.000 0.889 105 L HN 0.835 nan 8.230 nan 0.000 0.432 106 D N -0.568 119.880 120.400 0.081 0.000 2.104 106 D HA -0.209 4.431 4.640 0.000 0.000 0.194 106 D C 2.095 178.430 176.300 0.058 0.000 0.994 106 D CA 1.802 55.844 54.000 0.071 0.000 0.830 106 D CB -0.145 40.688 40.800 0.055 0.000 0.959 106 D HN 0.539 nan 8.370 nan 0.000 0.452 107 E N -0.397 119.834 120.200 0.052 0.000 2.107 107 E HA -0.095 4.255 4.350 0.000 0.000 0.191 107 E C 1.915 178.566 176.600 0.086 0.000 0.982 107 E CA 0.142 56.577 56.400 0.059 0.000 0.809 107 E CB -0.040 29.681 29.700 0.036 0.000 0.756 107 E HN 0.096 nan 8.360 nan 0.000 0.459 108 L N 0.611 121.867 121.223 0.055 0.000 2.042 108 L HA -0.175 4.165 4.340 0.000 0.000 0.210 108 L C 2.180 179.120 176.870 0.115 0.000 1.076 108 L CA 1.360 56.237 54.840 0.062 0.000 0.749 108 L CB -0.294 41.776 42.059 0.019 0.000 0.893 108 L HN -0.013 nan 8.230 nan 0.000 0.432 109 V N -1.096 118.857 119.914 0.066 0.000 2.427 109 V HA -0.214 3.906 4.120 0.000 0.000 0.248 109 V C 2.618 178.707 176.094 -0.009 0.000 1.051 109 V CA 1.666 63.944 62.300 -0.037 0.000 1.048 109 V CB -0.577 31.172 31.823 -0.122 0.000 0.666 109 V HN 0.719 nan 8.190 nan 0.000 0.456 110 S N -1.236 114.490 115.700 0.044 0.000 2.470 110 S HA -0.151 4.319 4.470 0.000 0.000 0.225 110 S C 1.962 176.615 174.600 0.088 0.000 1.006 110 S CA 0.757 58.977 58.200 0.033 0.000 0.934 110 S CB -0.569 62.648 63.200 0.028 0.000 0.778 110 S HN 0.624 nan 8.310 nan 0.000 0.517 111 Y N 2.287 122.616 120.300 0.048 0.000 2.128 111 Y HA -0.058 4.492 4.550 0.000 0.000 0.284 111 Y C 1.871 177.878 175.900 0.178 0.000 1.154 111 Y CA 1.943 60.129 58.100 0.143 0.000 1.149 111 Y CB -0.380 38.120 38.460 0.067 0.000 0.976 111 Y HN 0.273 nan 8.280 nan 0.000 0.505 112 I N -0.220 120.481 120.570 0.219 0.000 2.179 112 I HA -0.306 3.864 4.170 0.000 0.000 0.242 112 I C 2.249 178.362 176.117 -0.006 0.000 1.088 112 I CA 1.084 62.447 61.300 0.105 0.000 1.357 112 I CB -0.418 37.628 38.000 0.077 0.000 1.051 112 I HN 0.107 nan 8.210 nan 0.000 0.409 113 R N 0.412 120.889 120.500 -0.038 0.000 2.193 113 R HA -0.065 4.275 4.340 0.000 0.000 0.229 113 R C 2.161 178.399 176.300 -0.103 0.000 1.110 113 R CA 1.210 57.265 56.100 -0.074 0.000 0.988 113 R CB -1.185 29.066 30.300 -0.081 0.000 0.871 113 R HN 0.371 nan 8.270 nan 0.000 0.458 114 T N -0.342 114.126 114.554 -0.144 0.000 2.866 114 T HA 0.024 4.374 4.350 0.000 0.000 0.250 114 T C 1.513 175.947 174.700 -0.443 0.000 1.033 114 T CA 0.703 62.621 62.100 -0.304 0.000 1.145 114 T CB -0.042 68.594 68.868 -0.386 0.000 0.866 114 T HN 0.341 nan 8.240 nan 0.000 0.434 115 H N 0.532 119.433 119.070 -0.281 0.000 2.497 115 H HA 0.444 5.000 4.556 0.000 0.000 0.282 115 H C 0.968 176.213 175.328 -0.140 0.000 1.003 115 H CA 0.730 56.622 56.048 -0.260 0.000 1.307 115 H CB 0.318 29.808 29.762 -0.454 0.000 1.437 115 H HN 0.257 nan 8.280 nan 0.000 0.544 116 A N 2.119 124.925 122.820 -0.023 0.000 3.204 116 A HA 0.270 4.590 4.320 0.000 0.000 0.327 116 A C -1.655 175.911 177.584 -0.029 0.000 0.998 116 A CA -1.163 50.868 52.037 -0.009 0.000 0.891 116 A CB 0.455 19.471 19.000 0.027 0.000 1.061 116 A HN 0.019 nan 8.150 nan 0.000 0.478 117 P HA -0.160 nan 4.420 nan 0.000 0.218 117 P C 0.377 177.657 177.300 -0.033 0.000 1.148 117 P CA 1.236 64.304 63.100 -0.054 0.000 0.822 117 P CB 0.148 31.809 31.700 -0.065 0.000 0.784 118 N N -0.455 118.234 118.700 -0.019 0.000 2.276 118 N HA 0.087 4.827 4.740 0.000 0.000 0.212 118 N C -0.049 175.466 175.510 0.008 0.000 1.127 118 N CA 0.031 53.076 53.050 -0.007 0.000 0.834 118 N CB 0.642 39.126 38.487 -0.004 0.000 1.014 118 N HN 0.078 nan 8.380 nan 0.000 0.491 119 V N 1.374 121.295 119.914 0.011 0.000 2.509 119 V HA 0.126 4.246 4.120 0.000 0.000 0.284 119 V C 0.681 176.798 176.094 0.039 0.000 1.047 119 V CA -0.797 61.523 62.300 0.033 0.000 0.952 119 V CB 1.546 33.392 31.823 0.038 0.000 0.988 119 V HN 0.108 nan 8.190 nan 0.000 0.469 120 E N 3.847 124.095 120.200 0.080 0.000 2.398 120 E HA 0.348 4.698 4.350 0.000 0.000 0.263 120 E C -0.132 176.556 176.600 0.146 0.000 1.046 120 E CA -0.039 56.435 56.400 0.122 0.000 0.908 120 E CB 0.977 30.828 29.700 0.253 0.000 0.963 120 E HN 0.666 nan 8.360 nan 0.000 0.431 124 D N 2.630 122.943 120.400 -0.145 0.000 2.380 124 D HA 0.508 5.148 4.640 0.000 0.000 0.230 124 D C 0.111 176.392 176.300 -0.031 0.000 1.154 124 D CA 0.400 54.370 54.000 -0.051 0.000 0.859 124 D CB 1.022 41.797 40.800 -0.043 0.000 1.045 124 D HN 0.660 nan 8.370 nan 0.000 0.495 125 I N -1.434 119.152 120.570 0.028 0.000 2.797 125 I HA 0.719 4.889 4.170 0.000 0.000 0.307 125 I C 0.525 176.749 176.117 0.178 0.000 1.033 125 I CA -0.991 60.358 61.300 0.083 0.000 1.071 125 I CB 1.977 40.010 38.000 0.055 0.000 1.255 125 I HN 0.139 nan 8.210 nan 0.000 0.445 126 A N 2.015 124.954 122.820 0.199 0.000 2.127 126 A HA 0.472 4.792 4.320 0.000 0.000 0.204 126 A C 0.924 178.651 177.584 0.239 0.000 1.243 126 A CA 1.001 53.131 52.037 0.155 0.000 0.887 126 A CB -0.434 18.561 19.000 -0.008 0.000 0.933 126 A HN 0.932 nan 8.150 nan 0.000 0.479 127 T N -4.542 110.240 114.554 0.380 0.000 2.901 127 T HA 0.480 4.830 4.350 0.000 0.000 0.293 127 T C 0.844 175.808 174.700 0.440 0.000 1.084 127 T CA 0.096 62.469 62.100 0.455 0.000 1.008 127 T CB 1.350 70.418 68.868 0.333 0.000 1.170 127 T HN 0.053 nan 8.240 nan 0.000 0.509 128 V N 1.613 121.754 119.914 0.378 0.000 2.287 128 V HA -0.195 3.925 4.120 0.000 0.000 0.248 128 V C 2.877 179.021 176.094 0.083 0.000 1.053 128 V CA 2.513 64.880 62.300 0.112 0.000 1.027 128 V CB -1.178 30.676 31.823 0.051 0.000 0.646 128 V HN 1.064 nan 8.190 nan 0.000 0.447 129 E N 0.550 120.810 120.200 0.100 0.000 2.153 129 E HA -0.292 4.058 4.350 0.000 0.000 0.194 129 E C 1.939 178.577 176.600 0.063 0.000 0.988 129 E CA 1.794 58.232 56.400 0.064 0.000 0.811 129 E CB -0.394 29.338 29.700 0.053 0.000 0.746 129 E HN 0.712 nan 8.360 nan 0.000 0.466 130 E N 0.999 121.256 120.200 0.095 0.000 2.072 130 E HA -0.155 4.195 4.350 0.000 0.000 0.191 130 E C 2.185 178.808 176.600 0.038 0.000 0.985 130 E CA 1.071 57.518 56.400 0.078 0.000 0.801 130 E CB -0.175 29.600 29.700 0.125 0.000 0.750 130 E HN 0.440 nan 8.360 nan 0.000 0.452 131 A N 1.891 124.740 122.820 0.047 0.000 1.873 131 A HA -0.278 4.042 4.320 0.000 0.000 0.218 131 A C 1.973 179.558 177.584 0.003 0.000 1.193 131 A CA 1.783 53.821 52.037 0.001 0.000 0.629 131 A CB -0.407 18.579 19.000 -0.024 0.000 0.826 131 A HN 0.062 nan 8.150 nan 0.000 0.447 132 K N -0.852 119.557 120.400 0.014 0.000 2.057 132 K HA -0.187 4.133 4.320 0.000 0.000 0.207 132 K C 2.026 178.648 176.600 0.035 0.000 1.049 132 K CA 1.503 57.802 56.287 0.020 0.000 0.931 132 K CB -0.330 32.181 32.500 0.018 0.000 0.714 132 K HN 0.528 nan 8.250 nan 0.000 0.440 133 N N 1.122 119.846 118.700 0.039 0.000 2.104 133 N HA -0.173 4.567 4.740 0.000 0.000 0.190 133 N C 1.629 177.194 175.510 0.091 0.000 1.024 133 N CA 1.593 54.677 53.050 0.056 0.000 0.853 133 N CB -0.118 38.399 38.487 0.050 0.000 1.008 133 N HN 0.197 nan 8.380 nan 0.000 0.424 134 A N 0.043 122.898 122.820 0.059 0.000 1.933 134 A HA 0.076 4.396 4.320 0.000 0.000 0.218 134 A C 2.309 180.035 177.584 0.236 0.000 1.175 134 A CA 1.763 53.860 52.037 0.101 0.000 0.628 134 A CB -1.114 17.738 19.000 -0.247 0.000 0.814 134 A HN 0.447 nan 8.150 nan 0.000 0.444 135 A N -0.087 122.802 122.820 0.115 0.000 1.898 135 A HA -0.151 4.169 4.320 0.000 0.000 0.216 135 A C 2.236 179.878 177.584 0.096 0.000 1.181 135 A CA 1.642 53.739 52.037 0.100 0.000 0.620 135 A CB -0.546 18.482 19.000 0.046 0.000 0.819 135 A HN 0.571 nan 8.150 nan 0.000 0.442 136 R N -0.168 120.381 120.500 0.083 0.000 2.103 136 R HA -0.117 4.223 4.340 0.000 0.000 0.242 136 R C 1.538 177.887 176.300 0.082 0.000 1.142 136 R CA 1.833 57.974 56.100 0.067 0.000 0.960 136 R CB -0.432 29.902 30.300 0.056 0.000 0.858 136 R HN 0.500 nan 8.270 nan 0.000 0.439 137 L N 0.007 121.317 121.223 0.145 0.000 2.610 137 L HA 0.117 4.457 4.340 0.000 0.000 0.232 137 L C 1.005 177.904 176.870 0.049 0.000 1.149 137 L CA 0.630 55.547 54.840 0.130 0.000 0.872 137 L CB 0.102 42.313 42.059 0.253 0.000 0.992 137 L HN 0.686 nan 8.230 nan 0.000 0.447 138 G N -0.274 108.576 108.800 0.084 0.000 2.160 138 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 138 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 138 G C 0.065 174.941 174.900 -0.041 0.000 1.022 138 G CA -0.515 44.585 45.100 -0.001 0.000 0.741 138 G HN 0.151 nan 8.290 nan 0.000 0.508 139 F N 0.992 120.931 119.950 -0.018 0.000 2.518 139 F HA 0.227 4.754 4.527 0.000 0.000 0.359 139 F C 1.775 177.523 175.800 -0.087 0.000 1.118 139 F CA 0.322 58.312 58.000 -0.018 0.000 1.287 139 F CB 0.625 39.636 39.000 0.018 0.000 1.132 139 F HN 0.100 nan 8.300 nan 0.000 0.587 140 D N 1.893 122.315 120.400 0.038 0.000 2.144 140 D HA -0.167 4.473 4.640 0.000 0.000 0.200 140 D C -0.383 175.551 176.300 -0.611 0.000 0.978 140 D CA 1.745 55.559 54.000 -0.309 0.000 0.833 140 D CB 0.051 40.633 40.800 -0.363 0.000 0.961 140 D HN 0.339 nan 8.370 nan 0.000 0.470 141 Y N -0.898 119.474 120.300 0.119 0.000 2.534 141 Y HA 0.490 5.040 4.550 0.000 0.000 0.345 141 Y C -0.297 175.643 175.900 0.068 0.000 1.031 141 Y CA -0.859 57.279 58.100 0.063 0.000 1.022 141 Y CB 1.994 40.484 38.460 0.051 0.000 1.292 141 Y HN -0.316 nan 8.280 nan 0.000 0.459 142 I N 2.259 122.945 120.570 0.193 0.000 2.439 142 I HA 0.598 4.768 4.170 0.000 0.000 0.283 142 I C 0.084 176.251 176.117 0.083 0.000 1.023 142 I CA -0.499 60.837 61.300 0.060 0.000 1.100 142 I CB 1.739 39.745 38.000 0.010 0.000 1.238 142 I HN 0.808 nan 8.210 nan 0.000 0.445 143 G N 2.114 110.951 108.800 0.061 0.000 2.454 143 G HA2 0.460 4.420 3.960 0.000 0.000 0.329 143 G HA3 0.460 4.420 3.960 0.000 0.000 0.329 143 G C 0.519 175.488 174.900 0.116 0.000 1.177 143 G CA -0.371 44.782 45.100 0.087 0.000 0.951 143 G HN 0.587 nan 8.290 nan 0.000 0.485 144 T N -1.946 112.710 114.554 0.169 0.000 3.235 144 T HA 0.069 4.419 4.350 0.000 0.000 0.251 144 T C 1.840 176.702 174.700 0.270 0.000 1.060 144 T CA 0.603 62.873 62.100 0.284 0.000 0.949 144 T CB -0.109 68.972 68.868 0.354 0.000 1.020 144 T HN 0.304 nan 8.240 nan 0.000 0.564 145 T N 2.593 117.260 114.554 0.188 0.000 2.699 145 T HA -0.028 4.322 4.350 0.000 0.000 0.268 145 T C 1.407 176.253 174.700 0.244 0.000 1.036 145 T CA 1.210 63.408 62.100 0.164 0.000 1.147 145 T CB -0.294 68.616 68.868 0.070 0.000 0.862 145 T HN 0.417 nan 8.240 nan 0.000 0.446 146 L N -0.003 121.359 121.223 0.232 0.000 2.607 146 L HA 0.234 4.574 4.340 0.000 0.000 0.228 146 L C 0.627 177.619 176.870 0.202 0.000 1.123 146 L CA -0.304 54.709 54.840 0.290 0.000 0.890 146 L CB -0.258 41.889 42.059 0.147 0.000 1.103 146 L HN 0.247 nan 8.230 nan 0.000 0.468 147 H N 0.824 119.902 119.070 0.014 0.000 3.138 147 H HA 0.263 4.819 4.556 0.000 0.000 0.275 147 H C 1.118 176.174 175.328 -0.453 0.000 0.997 147 H CA 0.729 56.592 56.048 -0.309 0.000 1.460 147 H CB 0.197 29.680 29.762 -0.465 0.000 1.524 147 H HN 0.300 nan 8.280 nan 0.000 0.532 148 G N 3.940 112.229 108.800 -0.851 0.000 2.195 148 G HA2 -0.278 3.682 3.960 0.000 0.000 0.224 148 G HA3 -0.278 3.682 3.960 0.000 0.000 0.224 148 G C 0.184 174.530 174.900 -0.925 0.000 0.990 148 G CA 0.260 44.797 45.100 -0.938 0.000 0.639 148 G HN 0.586 nan 8.290 nan 0.000 0.514 149 Y N 2.056 122.221 120.300 -0.224 0.000 2.681 149 Y HA 0.491 5.041 4.550 0.000 0.000 0.267 149 Y C 1.325 177.127 175.900 -0.163 0.000 1.166 149 Y CA 0.144 58.166 58.100 -0.130 0.000 1.209 149 Y CB 0.327 38.777 38.460 -0.016 0.000 1.161 149 Y HN 0.450 nan 8.280 nan 0.000 0.534 150 T N -4.252 110.143 114.554 -0.264 0.000 2.916 150 T HA 0.283 4.633 4.350 0.000 0.000 0.292 150 T C 1.083 175.552 174.700 -0.386 0.000 1.064 150 T CA -0.236 61.633 62.100 -0.385 0.000 1.011 150 T CB 1.618 69.949 68.868 -0.895 0.000 1.152 150 T HN 0.043 nan 8.240 nan 0.000 0.510 151 S N 0.087 115.649 115.700 -0.229 0.000 2.507 151 S HA -0.098 4.372 4.470 0.000 0.000 0.235 151 S C 1.216 175.795 174.600 -0.034 0.000 0.988 151 S CA 0.602 58.754 58.200 -0.080 0.000 0.944 151 S CB -1.100 62.122 63.200 0.038 0.000 0.762 151 S HN 0.907 nan 8.310 nan 0.000 0.526 152 Y N 0.636 120.912 120.300 -0.039 0.000 2.467 152 Y HA 0.465 5.015 4.550 0.000 0.000 0.250 152 Y C 1.389 177.238 175.900 -0.086 0.000 1.155 152 Y CA 0.016 58.088 58.100 -0.046 0.000 1.249 152 Y CB -0.663 37.785 38.460 -0.020 0.000 1.146 152 Y HN 0.331 nan 8.280 nan 0.000 0.524 153 T N -3.327 111.025 114.554 -0.336 0.000 3.200 153 T HA 0.148 4.498 4.350 0.000 0.000 0.284 153 T C 0.073 174.545 174.700 -0.379 0.000 1.009 153 T CA -0.517 61.368 62.100 -0.358 0.000 0.907 153 T CB -0.109 68.455 68.868 -0.507 0.000 1.120 153 T HN 0.055 nan 8.240 nan 0.000 0.534 154 Q N 1.417 121.054 119.800 -0.272 0.000 2.308 154 Q HA 0.300 4.640 4.340 0.000 0.000 0.313 154 Q C 1.504 177.361 176.000 -0.240 0.000 1.075 154 Q CA 1.839 57.498 55.803 -0.240 0.000 0.995 154 Q CB 0.172 28.821 28.738 -0.149 0.000 1.107 154 Q HN 0.836 nan 8.270 nan 0.000 0.380 155 G N 2.456 111.097 108.800 -0.265 0.000 2.194 155 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 155 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 155 G C 0.056 174.781 174.900 -0.293 0.000 0.987 155 G CA -0.034 44.931 45.100 -0.225 0.000 0.635 155 G HN 0.515 nan 8.290 nan 0.000 0.520 156 Q N -0.277 119.265 119.800 -0.430 0.000 2.230 156 Q HA 0.782 5.122 4.340 0.000 0.000 0.253 156 Q C -0.273 175.367 176.000 -0.599 0.000 0.919 156 Q CA -0.258 55.228 55.803 -0.528 0.000 0.908 156 Q CB 1.674 29.954 28.738 -0.763 0.000 1.245 156 Q HN 0.394 nan 8.270 nan 0.000 0.437 157 L N 2.194 123.138 121.223 -0.464 0.000 2.422 157 L HA 0.212 4.552 4.340 0.000 0.000 0.264 157 L C 0.449 177.090 176.870 -0.381 0.000 0.984 157 L CA -0.565 53.978 54.840 -0.495 0.000 0.819 157 L CB 1.614 43.187 42.059 -0.811 0.000 1.330 157 L HN 0.594 nan 8.230 nan 0.000 0.410 158 L N 2.831 123.969 121.223 -0.141 0.000 2.051 158 L HA -0.260 4.080 4.340 0.000 0.000 0.214 158 L C 2.121 178.865 176.870 -0.211 0.000 1.076 158 L CA 2.412 57.288 54.840 0.061 0.000 0.758 158 L CB -0.460 41.765 42.059 0.276 0.000 0.890 158 L HN 0.761 nan 8.230 nan 0.000 0.433 159 Y N -1.556 118.493 120.300 -0.419 0.000 2.544 159 Y HA 0.257 4.807 4.550 0.000 0.000 0.286 159 Y C 1.105 176.611 175.900 -0.656 0.000 1.141 159 Y CA -0.709 56.664 58.100 -1.212 0.000 1.299 159 Y CB -1.539 36.320 38.460 -1.001 0.000 1.030 159 Y HN 0.227 nan 8.280 nan 0.000 0.543 160 Q N 1.995 121.482 119.800 -0.521 0.000 2.333 160 Q HA -0.053 4.287 4.340 0.000 0.000 0.299 160 Q C -0.230 175.707 176.000 -0.105 0.000 1.067 160 Q CA 0.910 56.580 55.803 -0.222 0.000 0.943 160 Q CB -0.111 28.494 28.738 -0.222 0.000 1.233 160 Q HN 0.550 nan 8.270 nan 0.000 0.401 161 N N 2.118 120.800 118.700 -0.030 0.000 2.714 161 N HA -0.221 4.519 4.740 0.000 0.000 0.253 161 N C -1.126 174.412 175.510 0.047 0.000 1.024 161 N CA 0.839 53.898 53.050 0.015 0.000 0.726 161 N CB -0.965 37.536 38.487 0.024 0.000 0.908 161 N HN 0.805 nan 8.380 nan 0.000 0.542 162 D N -0.407 120.028 120.400 0.059 0.000 2.697 162 D HA -0.255 4.385 4.640 0.000 0.000 0.235 162 D C -0.487 176.006 176.300 0.321 0.000 1.167 162 D CA 1.419 55.528 54.000 0.181 0.000 0.656 162 D CB -1.214 39.687 40.800 0.169 0.000 1.025 162 D HN 0.546 nan 8.370 nan 0.000 0.419 163 F N -2.474 117.544 119.950 0.113 0.000 3.074 163 F HA -0.296 4.231 4.527 0.000 0.000 0.287 163 F C 1.714 177.558 175.800 0.073 0.000 0.932 163 F CA 0.963 59.026 58.000 0.105 0.000 0.995 163 F CB -1.881 37.176 39.000 0.095 0.000 0.966 163 F HN 0.286 nan 8.300 nan 0.000 0.721 164 Q N 0.544 120.445 119.800 0.169 0.000 2.096 164 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 164 Q C 2.034 178.104 176.000 0.117 0.000 0.982 164 Q CA 2.454 58.333 55.803 0.127 0.000 0.850 164 Q CB -0.408 28.389 28.738 0.098 0.000 0.901 164 Q HN 0.592 nan 8.270 nan 0.000 0.422 165 F N -0.101 119.838 119.950 -0.018 0.000 2.126 165 F HA -0.198 4.329 4.527 0.000 0.000 0.299 165 F C 1.721 177.473 175.800 -0.080 0.000 1.096 165 F CA 1.419 59.349 58.000 -0.117 0.000 1.255 165 F CB -0.624 38.144 39.000 -0.387 0.000 0.997 165 F HN 0.281 nan 8.300 nan 0.000 0.479 166 L N 1.010 122.187 121.223 -0.076 0.000 1.994 166 L HA -0.192 4.148 4.340 0.000 0.000 0.208 166 L C 2.358 179.135 176.870 -0.155 0.000 1.071 166 L CA 1.964 56.721 54.840 -0.139 0.000 0.745 166 L CB -1.060 41.068 42.059 0.115 0.000 0.892 166 L HN 0.081 nan 8.230 nan 0.000 0.431 167 K N -0.400 119.975 120.400 -0.042 0.000 2.034 167 K HA -0.239 4.081 4.320 0.000 0.000 0.214 167 K C 1.793 178.338 176.600 -0.092 0.000 1.051 167 K CA 1.990 58.253 56.287 -0.040 0.000 0.931 167 K CB -0.420 32.090 32.500 0.016 0.000 0.715 167 K HN 0.412 nan 8.250 nan 0.000 0.446 168 D N 0.191 120.513 120.400 -0.129 0.000 2.117 168 D HA -0.125 4.515 4.640 0.000 0.000 0.197 168 D C 1.984 178.158 176.300 -0.209 0.000 0.987 168 D CA 0.883 54.799 54.000 -0.139 0.000 0.829 168 D CB -0.334 40.403 40.800 -0.106 0.000 0.961 168 D HN -0.039 nan 8.370 nan 0.000 0.460 169 V N 1.076 120.760 119.914 -0.382 0.000 2.261 169 V HA -0.225 3.895 4.120 0.000 0.000 0.246 169 V C 2.683 178.672 176.094 -0.176 0.000 1.047 169 V CA 1.186 63.275 62.300 -0.353 0.000 1.015 169 V CB -0.512 30.990 31.823 -0.536 0.000 0.642 169 V HN 0.201 nan 8.190 nan 0.000 0.446 170 L N -0.263 120.875 121.223 -0.141 0.000 2.079 170 L HA -0.230 4.110 4.340 0.000 0.000 0.210 170 L C 2.615 179.453 176.870 -0.054 0.000 1.081 170 L CA 1.790 56.586 54.840 -0.073 0.000 0.752 170 L CB -0.441 41.585 42.059 -0.054 0.000 0.896 170 L HN 0.407 nan 8.230 nan 0.000 0.433 171 Q N -0.672 119.091 119.800 -0.062 0.000 2.376 171 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 171 Q C 2.202 178.178 176.000 -0.039 0.000 0.921 171 Q CA 1.207 56.985 55.803 -0.041 0.000 0.911 171 Q CB 0.336 29.053 28.738 -0.035 0.000 1.032 171 Q HN 0.524 nan 8.270 nan 0.000 0.510 172 S N -0.541 115.126 115.700 -0.055 0.000 2.461 172 S HA 0.031 4.501 4.470 0.000 0.000 0.228 172 S C 0.845 175.427 174.600 -0.029 0.000 1.005 172 S CA 0.411 58.586 58.200 -0.041 0.000 0.942 172 S CB -0.155 63.014 63.200 -0.051 0.000 0.776 172 S HN 0.170 nan 8.310 nan 0.000 0.514 173 V N -0.660 119.235 119.914 -0.032 0.000 3.078 173 V HA 0.728 4.848 4.120 0.000 0.000 0.311 173 V C -0.425 175.660 176.094 -0.015 0.000 1.138 173 V CA -0.423 61.866 62.300 -0.018 0.000 1.007 173 V CB 2.022 33.835 31.823 -0.015 0.000 1.045 173 V HN 0.218 nan 8.190 nan 0.000 0.432 174 D N 1.070 121.464 120.400 -0.010 0.000 2.433 174 D HA 0.406 5.046 4.640 0.000 0.000 0.211 174 D C 0.915 177.206 176.300 -0.015 0.000 1.114 174 D CA 0.548 54.542 54.000 -0.010 0.000 0.837 174 D CB 0.340 41.134 40.800 -0.009 0.000 0.984 174 D HN 1.116 nan 8.370 nan 0.000 0.505 175 A N 0.895 123.703 122.820 -0.020 0.000 2.577 175 A HA 0.094 4.414 4.320 0.000 0.000 0.233 175 A C 0.288 177.853 177.584 -0.033 0.000 1.076 175 A CA -0.005 52.008 52.037 -0.040 0.000 0.767 175 A CB 0.001 18.990 19.000 -0.019 0.000 1.017 175 A HN 0.204 nan 8.150 nan 0.000 0.511 176 K N 0.426 120.774 120.400 -0.087 0.000 2.447 176 K HA 0.328 4.648 4.320 0.000 0.000 0.281 176 K C -0.675 175.989 176.600 0.105 0.000 1.031 176 K CA 0.031 56.308 56.287 -0.017 0.000 1.019 176 K CB 0.500 32.865 32.500 -0.225 0.000 0.918 176 K HN 0.340 nan 8.250 nan 0.000 0.476 177 V N 5.256 125.258 119.914 0.147 0.000 2.483 177 V HA 0.374 4.494 4.120 0.000 0.000 0.295 177 V C 0.014 176.216 176.094 0.180 0.000 1.035 177 V CA -0.797 61.580 62.300 0.128 0.000 0.896 177 V CB 1.275 33.130 31.823 0.053 0.000 0.986 177 V HN 0.596 nan 8.190 nan 0.000 0.447 178 I N 3.696 124.360 120.570 0.156 0.000 2.362 178 I HA 0.536 4.706 4.170 0.000 0.000 0.289 178 I C 0.554 176.740 176.117 0.114 0.000 0.994 178 I CA -0.632 60.752 61.300 0.140 0.000 1.158 178 I CB 1.708 39.776 38.000 0.112 0.000 1.315 178 I HN 0.669 nan 8.210 nan 0.000 0.451 179 A N 6.180 129.066 122.820 0.109 0.000 2.438 179 A HA 0.354 4.674 4.320 0.000 0.000 0.280 179 A C -0.020 177.650 177.584 0.144 0.000 1.160 179 A CA 0.249 52.366 52.037 0.133 0.000 0.821 179 A CB 0.043 19.110 19.000 0.112 0.000 1.101 179 A HN 0.818 nan 8.150 nan 0.000 0.515 180 E N 2.221 122.520 120.200 0.165 0.000 2.335 180 E HA 0.527 4.877 4.350 0.000 0.000 0.280 180 E C -0.406 176.307 176.600 0.188 0.000 0.918 180 E CA -0.120 56.365 56.400 0.143 0.000 0.765 180 E CB 1.657 31.416 29.700 0.098 0.000 1.218 180 E HN 1.910 nan 8.360 nan 0.000 0.425 181 G N 3.392 112.301 108.800 0.183 0.000 3.383 181 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 181 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 181 G C -0.025 175.040 174.900 0.275 0.000 1.104 181 G CA -0.055 45.186 45.100 0.236 0.000 0.957 181 G HN 0.932 nan 8.290 nan 0.000 0.461 182 N N -2.191 116.666 118.700 0.263 0.000 2.776 182 N HA -0.206 4.534 4.740 0.000 0.000 0.250 182 N C 0.391 176.117 175.510 0.359 0.000 1.112 182 N CA 0.801 54.040 53.050 0.314 0.000 0.733 182 N CB -0.761 37.922 38.487 0.327 0.000 1.097 182 N HN 1.000 nan 8.380 nan 0.000 0.558 183 V N 1.477 121.559 119.914 0.280 0.000 2.313 183 V HA 0.146 4.266 4.120 0.000 0.000 0.252 183 V C 1.415 177.612 176.094 0.170 0.000 1.112 183 V CA 0.156 62.619 62.300 0.271 0.000 0.984 183 V CB 0.348 32.313 31.823 0.237 0.000 1.157 183 V HN 0.278 nan 8.190 nan 0.000 0.493 184 I N 2.910 123.564 120.570 0.141 0.000 3.228 184 I HA 0.066 4.236 4.170 0.000 0.000 0.279 184 I C 1.154 177.295 176.117 0.041 0.000 1.221 184 I CA 0.732 62.073 61.300 0.068 0.000 1.458 184 I CB 0.433 38.439 38.000 0.011 0.000 1.105 184 I HN 0.736 nan 8.210 nan 0.000 0.445 185 T N -3.789 110.798 114.554 0.056 0.000 2.896 185 T HA 0.385 4.735 4.350 0.000 0.000 0.297 185 T C -2.169 172.586 174.700 0.090 0.000 1.108 185 T CA -1.663 60.464 62.100 0.045 0.000 1.004 185 T CB 1.717 70.591 68.868 0.010 0.000 1.159 185 T HN -0.308 nan 8.240 nan 0.000 0.499 186 P HA -0.037 nan 4.420 nan 0.000 0.216 186 P C 0.301 177.674 177.300 0.122 0.000 1.150 186 P CA 1.025 64.204 63.100 0.132 0.000 0.843 186 P CB -0.123 31.633 31.700 0.093 0.000 0.787 190 K N 0.949 121.185 120.400 -0.273 0.000 2.057 190 K HA -0.177 4.143 4.320 0.000 0.000 0.207 190 K C 2.092 178.526 176.600 -0.276 0.000 1.049 190 K CA 1.818 57.904 56.287 -0.335 0.000 0.931 190 K CB -0.018 32.385 32.500 -0.161 0.000 0.714 190 K HN 0.219 nan 8.250 nan 0.000 0.440 191 R N 1.105 121.466 120.500 -0.232 0.000 2.062 191 R HA -0.075 4.265 4.340 0.000 0.000 0.231 191 R C 1.139 177.194 176.300 -0.408 0.000 1.136 191 R CA 1.454 57.387 56.100 -0.278 0.000 0.948 191 R CB -0.718 29.425 30.300 -0.261 0.000 0.845 191 R HN 0.176 nan 8.270 nan 0.000 0.430 195 L N 0.939 122.096 121.223 -0.110 0.000 2.456 195 L HA 0.194 4.534 4.340 0.000 0.000 0.224 195 L C 1.265 178.109 176.870 -0.043 0.000 1.148 195 L CA 1.419 56.213 54.840 -0.077 0.000 0.825 195 L CB -0.311 41.687 42.059 -0.102 0.000 0.937 195 L HN 0.381 nan 8.230 nan 0.000 0.450 196 G N 0.410 109.193 108.800 -0.030 0.000 2.164 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 196 G C 0.223 175.154 174.900 0.052 0.000 1.031 196 G CA 0.006 45.117 45.100 0.018 0.000 0.730 196 G HN 0.210 nan 8.290 nan 0.000 0.501 197 V N -2.506 117.429 119.914 0.035 0.000 3.096 197 V HA 0.592 4.712 4.120 0.000 0.000 0.306 197 V C 1.739 177.928 176.094 0.158 0.000 1.088 197 V CA 0.930 63.278 62.300 0.079 0.000 1.129 197 V CB 1.118 32.970 31.823 0.048 0.000 1.014 197 V HN 0.466 nan 8.190 nan 0.000 0.486 198 H N 2.499 121.647 119.070 0.129 0.000 2.321 198 H HA 0.019 4.575 4.556 0.000 0.000 0.300 198 H C 0.847 176.252 175.328 0.128 0.000 1.087 198 H CA 1.953 58.122 56.048 0.202 0.000 1.319 198 H CB 0.080 29.979 29.762 0.229 0.000 1.379 198 H HN 1.150 nan 8.280 nan 0.000 0.501 199 C N -2.815 116.514 119.300 0.048 0.000 3.314 199 C HA 0.719 5.179 4.460 0.000 0.000 0.344 199 C C -0.482 174.534 174.990 0.043 0.000 1.461 199 C CA -0.630 58.340 59.018 -0.080 0.000 1.249 199 C CB 1.271 28.967 27.740 -0.073 0.000 1.632 199 C HN 0.415 nan 8.230 nan 0.000 0.452 200 S N -0.365 115.377 115.700 0.069 0.000 2.536 200 S HA 0.787 5.257 4.470 0.000 0.000 0.287 200 S C -1.271 173.336 174.600 0.012 0.000 1.101 200 S CA -0.321 57.940 58.200 0.102 0.000 0.950 200 S CB 1.440 64.806 63.200 0.276 0.000 1.056 200 S HN 1.060 nan 8.310 nan 0.000 0.481 201 V N 4.674 124.598 119.914 0.017 0.000 2.398 201 V HA 0.597 4.717 4.120 0.000 0.000 0.286 201 V C -0.557 175.530 176.094 -0.012 0.000 1.026 201 V CA -0.522 61.768 62.300 -0.017 0.000 0.868 201 V CB 1.512 33.333 31.823 -0.003 0.000 0.982 201 V HN 0.719 nan 8.190 nan 0.000 0.443 202 V N 4.139 124.020 119.914 -0.056 0.000 2.540 202 V HA 0.750 4.870 4.120 0.000 0.000 0.302 202 V C 0.687 176.765 176.094 -0.027 0.000 1.035 202 V CA 0.386 62.663 62.300 -0.038 0.000 0.873 202 V CB 1.408 33.172 31.823 -0.098 0.000 0.992 202 V HN 0.926 nan 8.190 nan 0.000 0.428 203 G N 2.735 111.536 108.800 0.002 0.000 2.478 203 G HA2 0.292 4.252 3.960 0.000 0.000 0.211 203 G HA3 0.292 4.252 3.960 0.000 0.000 0.211 203 G C 1.391 176.299 174.900 0.013 0.000 1.726 203 G CA 0.702 45.804 45.100 0.003 0.000 0.725 203 G HN 0.901 nan 8.290 nan 0.000 0.654 204 G N 1.307 110.124 108.800 0.028 0.000 2.505 204 G HA2 -0.037 3.923 3.960 0.000 0.000 0.220 204 G HA3 -0.037 3.923 3.960 0.000 0.000 0.220 204 G C 1.948 176.872 174.900 0.040 0.000 1.145 204 G CA 1.966 47.088 45.100 0.037 0.000 0.761 204 G HN 0.854 nan 8.290 nan 0.000 0.571 205 A N -0.237 122.606 122.820 0.039 0.000 2.067 205 A HA 0.243 4.563 4.320 0.000 0.000 0.219 205 A C 2.262 179.862 177.584 0.028 0.000 1.158 205 A CA 1.204 53.265 52.037 0.039 0.000 0.661 205 A CB -0.140 18.881 19.000 0.034 0.000 0.801 205 A HN 0.448 nan 8.150 nan 0.000 0.452 206 I N -1.882 118.694 120.570 0.010 0.000 3.565 206 I HA -0.010 4.160 4.170 0.000 0.000 0.287 206 I C 1.897 178.015 176.117 0.001 0.000 1.193 206 I CA 1.365 62.664 61.300 -0.002 0.000 1.402 206 I CB 0.366 38.350 38.000 -0.028 0.000 1.284 206 I HN 0.339 nan 8.210 nan 0.000 0.454 207 T N -2.095 112.461 114.554 0.003 0.000 3.091 207 T HA 0.330 4.680 4.350 0.000 0.000 0.277 207 T C 0.660 175.367 174.700 0.011 0.000 0.996 207 T CA -0.375 61.726 62.100 0.002 0.000 0.897 207 T CB 0.033 68.898 68.868 -0.005 0.000 1.109 207 T HN 0.046 nan 8.240 nan 0.000 0.534 208 R N 2.107 122.619 120.500 0.020 0.000 2.477 208 R HA 0.297 4.637 4.340 0.000 0.000 0.285 208 R C -2.082 174.236 176.300 0.030 0.000 1.415 208 R CA -1.928 54.188 56.100 0.025 0.000 1.446 208 R CB 1.088 31.406 30.300 0.029 0.000 1.110 208 R HN 0.153 nan 8.270 nan 0.000 0.590 209 P HA -0.257 nan 4.420 nan 0.000 0.218 209 P C 1.040 178.355 177.300 0.024 0.000 1.148 209 P CA 1.250 64.360 63.100 0.018 0.000 0.822 209 P CB 0.375 32.077 31.700 0.003 0.000 0.784 210 K N 0.649 121.064 120.400 0.025 0.000 2.103 210 K HA -0.180 4.140 4.320 0.000 0.000 0.207 210 K C 2.002 178.628 176.600 0.043 0.000 1.048 210 K CA 1.513 57.817 56.287 0.028 0.000 0.930 210 K CB -0.158 32.356 32.500 0.023 0.000 0.716 210 K HN 0.115 nan 8.250 nan 0.000 0.444 211 E N 0.242 120.470 120.200 0.047 0.000 2.107 211 E HA -0.112 4.238 4.350 0.000 0.000 0.191 211 E C 2.069 178.721 176.600 0.086 0.000 0.982 211 E CA 1.032 57.468 56.400 0.059 0.000 0.809 211 E CB -0.018 29.715 29.700 0.054 0.000 0.756 211 E HN 0.365 nan 8.360 nan 0.000 0.459 212 I N 1.030 121.658 120.570 0.097 0.000 2.202 212 I HA -0.227 3.943 4.170 0.000 0.000 0.242 212 I C 2.390 178.648 176.117 0.235 0.000 1.091 212 I CA 1.069 62.467 61.300 0.163 0.000 1.368 212 I CB -0.513 37.577 38.000 0.151 0.000 1.058 212 I HN 0.048 nan 8.210 nan 0.000 0.410 213 T N 0.913 115.541 114.554 0.123 0.000 2.653 213 T HA -0.257 4.093 4.350 0.000 0.000 0.268 213 T C 1.907 176.698 174.700 0.152 0.000 1.035 213 T CA 1.601 63.761 62.100 0.100 0.000 1.154 213 T CB -0.281 68.600 68.868 0.023 0.000 0.862 213 T HN 0.304 nan 8.240 nan 0.000 0.441 214 K N 0.507 120.973 120.400 0.109 0.000 2.103 214 K HA -0.050 4.270 4.320 0.000 0.000 0.207 214 K C 2.654 179.313 176.600 0.098 0.000 1.048 214 K CA 1.042 57.382 56.287 0.089 0.000 0.930 214 K CB -0.123 32.414 32.500 0.061 0.000 0.716 214 K HN 0.267 nan 8.250 nan 0.000 0.444 215 R N -0.317 120.250 120.500 0.112 0.000 2.105 215 R HA -0.125 4.215 4.340 0.000 0.000 0.239 215 R C 2.185 178.488 176.300 0.005 0.000 1.135 215 R CA 1.426 57.551 56.100 0.042 0.000 0.967 215 R CB -0.321 29.984 30.300 0.009 0.000 0.861 215 R HN 0.165 nan 8.270 nan 0.000 0.442 216 F N 0.139 120.091 119.950 0.003 0.000 2.098 216 F HA -0.164 4.363 4.527 0.000 0.000 0.294 216 F C 2.494 178.295 175.800 0.002 0.000 1.107 216 F CA 1.068 59.069 58.000 0.002 0.000 1.234 216 F CB -0.564 38.437 39.000 0.002 0.000 1.002 216 F HN -0.261 nan 8.300 nan 0.000 0.472 217 V N 0.823 120.857 119.914 0.200 0.000 2.392 217 V HA -0.331 3.789 4.120 0.000 0.000 0.249 217 V C 2.344 178.476 176.094 0.063 0.000 1.059 217 V CA 2.169 64.534 62.300 0.109 0.000 1.051 217 V CB -1.135 30.736 31.823 0.080 0.000 0.658 217 V HN 0.500 nan 8.190 nan 0.000 0.455 218 Q N 1.385 121.214 119.800 0.048 0.000 2.291 218 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 218 Q C 1.325 177.327 176.000 0.004 0.000 0.976 218 Q CA 1.392 57.207 55.803 0.020 0.000 0.875 218 Q CB -0.782 27.963 28.738 0.013 0.000 0.927 218 Q HN 0.623 nan 8.270 nan 0.000 0.450 221 E N 0.000 120.206 120.200 0.010 0.000 2.725 221 E HA 0.000 4.350 4.350 0.000 0.000 0.291 221 E CA 0.000 56.405 56.400 0.008 0.000 0.976 221 E CB 0.000 29.706 29.700 0.009 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440