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 1a77_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVQFGDFIPK NIISFEDLKG KKVAIDGMNA LYQFLTSIRL RDGSPLRNRK DATA SEQUENCE GEITSAYNGV FYKTIHLLEN DITPIWVFDG EPPKLKEKTR KVRREMKEKA DATA SEQUENCE ELKMKEAIKK EDFEEAAKYA KRVSYLTPKM VENCKYLLSL MGIPYVEAPS DATA SEQUENCE EGEAQASYMA KKGDVWAVVS QDYDALLYGA PRVVRNLTTT KEMPELIELN DATA SEQUENCE EVLEDLRISL DDLIDIAIFM GTDYNPGGVK GIGFKRAYEL VRSGVAKDVL DATA SEQUENCE KKEVEYYDEI KRIFKEPKVT DNYSLSLKLP DKEGIIKFLV DENDFNYDRV DATA SEQUENCE KKHVDKLYNL IANKT 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 2 G C 0.000 174.893 174.900 -0.011 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 V N 1.592 121.457 119.914 -0.082 0.000 2.617 3 V HA 0.110 4.228 4.120 -0.004 0.000 0.304 3 V C 0.249 176.265 176.094 -0.131 0.000 1.040 3 V CA 0.242 62.405 62.300 -0.228 0.000 1.149 3 V CB 1.233 32.687 31.823 -0.615 0.000 0.914 3 V HN 0.535 nan 8.190 nan 0.000 0.487 4 Q N 3.810 123.589 119.800 -0.034 0.000 3.184 4 Q HA 0.213 4.551 4.340 -0.004 0.000 0.288 4 Q C 0.481 176.618 176.000 0.229 0.000 1.412 4 Q CA -0.005 55.870 55.803 0.122 0.000 0.991 4 Q CB -0.060 28.768 28.738 0.150 0.000 1.688 4 Q HN 0.738 nan 8.270 nan 0.000 0.554 5 F N -0.217 119.733 119.950 -0.000 0.000 2.416 5 F HA 0.034 4.561 4.527 0.000 0.000 0.296 5 F C 2.081 177.623 175.800 -0.430 0.000 1.099 5 F CA 0.289 58.186 58.000 -0.172 0.000 1.427 5 F CB -0.803 37.990 39.000 -0.345 0.000 1.079 5 F HN 0.439 nan 8.300 nan 0.000 0.536 6 G N 0.714 109.263 108.800 -0.419 0.000 2.853 6 G HA2 -0.395 3.563 3.960 -0.004 0.000 0.234 6 G HA3 -0.395 3.563 3.960 -0.004 0.000 0.234 6 G C 1.568 176.247 174.900 -0.369 0.000 1.198 6 G CA 1.608 46.502 45.100 -0.342 0.000 0.767 6 G HN 0.270 nan 8.290 nan 0.000 0.657 7 D N 0.150 120.232 120.400 -0.530 0.000 2.309 7 D HA -0.021 4.616 4.640 -0.004 0.000 0.212 7 D C 1.928 177.601 176.300 -1.045 0.000 0.968 7 D CA 0.754 54.253 54.000 -0.835 0.000 0.882 7 D CB -0.101 40.028 40.800 -1.119 0.000 0.918 7 D HN 0.469 nan 8.370 nan 0.000 0.503 8 F N 0.185 119.797 119.950 -0.563 0.000 2.678 8 F HA 0.254 4.776 4.527 -0.009 0.000 0.305 8 F C 1.079 176.434 175.800 -0.741 0.000 1.090 8 F CA -0.346 57.124 58.000 -0.884 0.000 1.272 8 F CB 0.091 37.881 39.000 -2.017 0.000 1.060 8 F HN -0.172 nan 8.300 nan 0.000 0.576 9 I N -1.422 118.903 120.570 -0.409 0.000 2.646 9 I HA 0.602 4.769 4.170 -0.004 0.000 0.299 9 I C -2.698 173.294 176.117 -0.209 0.000 1.036 9 I CA -2.643 58.472 61.300 -0.307 0.000 1.074 9 I CB 1.876 39.670 38.000 -0.344 0.000 1.258 9 I HN -0.321 nan 8.210 nan 0.000 0.430 10 P HA 0.157 nan 4.420 nan 0.000 0.268 10 P C -1.286 175.981 177.300 -0.055 0.000 1.204 10 P CA 0.098 63.144 63.100 -0.090 0.000 0.768 10 P CB 0.648 32.309 31.700 -0.066 0.000 0.842 11 K N 1.530 121.912 120.400 -0.030 0.000 2.556 11 K HA 0.452 4.769 4.320 -0.004 0.000 0.274 11 K C -1.547 175.063 176.600 0.017 0.000 0.966 11 K CA -0.830 55.466 56.287 0.015 0.000 0.865 11 K CB 1.912 34.445 32.500 0.055 0.000 1.444 11 K HN 0.388 nan 8.250 nan 0.000 0.433 12 N N 1.879 120.600 118.700 0.035 0.000 2.287 12 N HA 0.344 5.082 4.740 -0.004 0.000 0.289 12 N C -0.622 174.919 175.510 0.050 0.000 1.066 12 N CA -0.688 52.383 53.050 0.036 0.000 0.841 12 N CB 2.152 40.661 38.487 0.037 0.000 1.599 12 N HN 0.487 nan 8.380 nan 0.000 0.476 13 I N 1.872 122.470 120.570 0.046 0.000 2.556 13 I HA 0.173 4.341 4.170 -0.004 0.000 0.284 13 I C 0.375 176.529 176.117 0.063 0.000 1.114 13 I CA 0.205 61.539 61.300 0.055 0.000 1.418 13 I CB 0.563 38.592 38.000 0.047 0.000 1.394 13 I HN 0.403 nan 8.210 nan 0.000 0.552 14 I N 5.682 126.297 120.570 0.076 0.000 2.689 14 I HA 0.353 4.521 4.170 -0.004 0.000 0.299 14 I C 0.203 176.372 176.117 0.087 0.000 1.059 14 I CA -0.340 61.006 61.300 0.077 0.000 1.055 14 I CB 1.892 39.946 38.000 0.091 0.000 1.243 14 I HN 0.675 nan 8.210 nan 0.000 0.425 15 S N 4.611 120.358 115.700 0.078 0.000 2.652 15 S HA 0.295 4.762 4.470 -0.004 0.000 0.270 15 S C 0.677 175.352 174.600 0.126 0.000 1.243 15 S CA -0.370 57.900 58.200 0.117 0.000 0.999 15 S CB 1.079 64.332 63.200 0.088 0.000 0.973 15 S HN 0.611 nan 8.310 nan 0.000 0.544 16 F N 0.933 120.888 119.950 0.008 0.000 2.234 16 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 16 F C 2.612 178.387 175.800 -0.040 0.000 1.087 16 F CA 1.757 59.750 58.000 -0.011 0.000 1.340 16 F CB -0.275 38.722 39.000 -0.004 0.000 1.031 16 F HN 0.901 nan 8.300 nan 0.000 0.500 17 E N 0.099 120.374 120.200 0.125 0.000 2.077 17 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 17 E C 1.189 177.763 176.600 -0.043 0.000 0.989 17 E CA 1.564 57.985 56.400 0.035 0.000 0.800 17 E CB -0.155 29.566 29.700 0.036 0.000 0.746 17 E HN 0.285 nan 8.360 nan 0.000 0.452 18 D N 0.112 120.483 120.400 -0.047 0.000 2.378 18 D HA -0.062 4.576 4.640 -0.004 0.000 0.227 18 D C 1.214 177.391 176.300 -0.205 0.000 1.012 18 D CA 0.223 54.164 54.000 -0.098 0.000 0.905 18 D CB 0.278 41.050 40.800 -0.046 0.000 0.895 18 D HN 0.187 nan 8.370 nan 0.000 0.532 19 L N 0.198 121.286 121.223 -0.225 0.000 2.554 19 L HA 0.106 4.443 4.340 -0.004 0.000 0.225 19 L C 0.895 177.574 176.870 -0.318 0.000 1.104 19 L CA 0.247 54.887 54.840 -0.333 0.000 0.866 19 L CB -0.261 41.563 42.059 -0.391 0.000 1.047 19 L HN -0.215 nan 8.230 nan 0.000 0.468 20 K N 0.535 120.799 120.400 -0.227 0.000 2.511 20 K HA 0.122 4.440 4.320 -0.004 0.000 0.280 20 K C 1.125 177.609 176.600 -0.195 0.000 1.008 20 K CA 1.092 57.276 56.287 -0.171 0.000 1.050 20 K CB 0.104 32.541 32.500 -0.104 0.000 0.889 20 K HN 0.386 nan 8.250 nan 0.000 0.484 21 G N 3.166 111.872 108.800 -0.158 0.000 2.179 21 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.260 21 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.260 21 G C -0.076 174.716 174.900 -0.179 0.000 0.977 21 G CA 0.217 45.229 45.100 -0.147 0.000 0.641 21 G HN 0.526 nan 8.290 nan 0.000 0.533 22 K N 0.808 121.064 120.400 -0.240 0.000 2.144 22 K HA 0.529 4.847 4.320 -0.004 0.000 0.270 22 K C 0.443 176.986 176.600 -0.096 0.000 1.005 22 K CA -0.238 55.906 56.287 -0.239 0.000 0.932 22 K CB 1.149 33.404 32.500 -0.408 0.000 1.021 22 K HN 0.378 nan 8.250 nan 0.000 0.462 23 K N 0.840 121.230 120.400 -0.017 0.000 2.138 23 K HA 0.462 4.779 4.320 -0.004 0.000 0.263 23 K C -0.180 176.450 176.600 0.050 0.000 0.965 23 K CA -0.843 55.450 56.287 0.010 0.000 0.868 23 K CB 1.503 34.015 32.500 0.021 0.000 1.083 23 K HN 0.423 nan 8.250 nan 0.000 0.443 24 V N -1.784 118.131 119.914 0.002 0.000 3.078 24 V HA 0.831 4.948 4.120 -0.004 0.000 0.311 24 V C -0.993 175.047 176.094 -0.089 0.000 1.138 24 V CA -1.263 61.028 62.300 -0.016 0.000 1.007 24 V CB 1.798 33.602 31.823 -0.031 0.000 1.045 24 V HN 0.791 nan 8.190 nan 0.000 0.432 25 A N 3.880 126.630 122.820 -0.117 0.000 2.253 25 A HA 0.803 5.121 4.320 -0.004 0.000 0.316 25 A C -0.279 177.157 177.584 -0.245 0.000 1.327 25 A CA -0.553 51.380 52.037 -0.174 0.000 0.917 25 A CB 0.001 18.910 19.000 -0.151 0.000 1.162 25 A HN 0.844 nan 8.150 nan 0.000 0.535 26 I N 2.235 122.572 120.570 -0.388 0.000 2.395 26 I HA 0.081 4.248 4.170 -0.004 0.000 0.289 26 I C 0.036 175.868 176.117 -0.476 0.000 1.023 26 I CA -0.390 60.578 61.300 -0.554 0.000 1.350 26 I CB 1.170 38.499 38.000 -1.118 0.000 1.409 26 I HN 0.591 nan 8.210 nan 0.000 0.507 27 D N 5.946 126.127 120.400 -0.365 0.000 2.383 27 D HA 0.075 4.713 4.640 -0.004 0.000 0.245 27 D C 1.144 177.254 176.300 -0.316 0.000 1.263 27 D CA 0.051 53.892 54.000 -0.266 0.000 0.936 27 D CB 1.248 41.949 40.800 -0.165 0.000 1.053 27 D HN 0.733 nan 8.370 nan 0.000 0.507 28 G N 4.161 112.732 108.800 -0.382 0.000 2.514 28 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.217 28 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.217 28 G C 1.472 176.311 174.900 -0.102 0.000 1.198 28 G CA 0.583 45.469 45.100 -0.357 0.000 0.780 28 G HN 0.455 nan 8.290 nan 0.000 0.565 29 M N 0.936 120.510 119.600 -0.044 0.000 2.117 29 M HA -0.066 4.411 4.480 -0.004 0.000 0.262 29 M C 2.222 178.545 176.300 0.040 0.000 1.065 29 M CA 0.864 56.162 55.300 -0.003 0.000 1.114 29 M CB -1.491 31.167 32.600 0.097 0.000 1.361 29 M HN 0.348 nan 8.290 nan 0.000 0.408 30 N N 0.549 119.280 118.700 0.053 0.000 2.120 30 N HA -0.113 4.624 4.740 -0.004 0.000 0.188 30 N C 1.606 177.076 175.510 -0.066 0.000 1.024 30 N CA 1.732 54.819 53.050 0.062 0.000 0.852 30 N CB 0.164 38.637 38.487 -0.024 0.000 1.003 30 N HN 0.320 nan 8.380 nan 0.000 0.424 31 A N 1.144 123.840 122.820 -0.208 0.000 1.877 31 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 31 A C 2.144 179.332 177.584 -0.659 0.000 1.186 31 A CA 0.825 52.582 52.037 -0.468 0.000 0.620 31 A CB -0.588 18.137 19.000 -0.459 0.000 0.822 31 A HN 0.249 nan 8.150 nan 0.000 0.443 32 L N -1.596 119.467 121.223 -0.266 0.000 2.083 32 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 32 L C 2.339 179.167 176.870 -0.069 0.000 1.083 32 L CA 1.552 56.326 54.840 -0.111 0.000 0.752 32 L CB -1.462 40.576 42.059 -0.035 0.000 0.899 32 L HN 0.493 nan 8.230 nan 0.000 0.433 33 Y N -0.854 119.432 120.300 -0.024 0.000 2.263 33 Y HA -0.215 4.332 4.550 -0.005 0.000 0.292 33 Y C 2.766 178.668 175.900 0.004 0.000 1.130 33 Y CA 1.096 59.203 58.100 0.012 0.000 1.179 33 Y CB -0.485 37.973 38.460 -0.004 0.000 0.998 33 Y HN 0.196 nan 8.280 nan 0.000 0.532 34 Q N -0.312 119.531 119.800 0.071 0.000 2.050 34 Q HA -0.152 4.186 4.340 -0.004 0.000 0.202 34 Q C 1.917 178.014 176.000 0.162 0.000 0.980 34 Q CA 1.795 57.618 55.803 0.034 0.000 0.840 34 Q CB -0.661 28.012 28.738 -0.108 0.000 0.898 34 Q HN 0.362 nan 8.270 nan 0.000 0.424 35 F N -0.112 119.920 119.950 0.138 0.000 2.134 35 F HA -0.115 4.411 4.527 -0.003 0.000 0.299 35 F C 2.075 177.933 175.800 0.097 0.000 1.097 35 F CA 0.695 58.767 58.000 0.120 0.000 1.264 35 F CB -1.000 38.082 39.000 0.136 0.000 1.001 35 F HN 0.080 nan 8.300 nan 0.000 0.479 36 L N -0.296 121.104 121.223 0.295 0.000 2.083 36 L HA -0.215 4.123 4.340 -0.004 0.000 0.209 36 L C 2.588 179.576 176.870 0.196 0.000 1.083 36 L CA 1.892 56.863 54.840 0.219 0.000 0.752 36 L CB -1.000 41.202 42.059 0.238 0.000 0.899 36 L HN 0.308 nan 8.230 nan 0.000 0.433 37 T N -4.147 110.519 114.554 0.187 0.000 2.851 37 T HA -0.103 4.244 4.350 -0.004 0.000 0.262 37 T C 1.909 176.680 174.700 0.118 0.000 1.043 37 T CA 1.117 63.300 62.100 0.140 0.000 1.140 37 T CB -0.295 68.641 68.868 0.113 0.000 0.872 37 T HN 0.386 nan 8.240 nan 0.000 0.446 38 S N 0.542 116.325 115.700 0.138 0.000 2.492 38 S HA 0.341 4.809 4.470 -0.004 0.000 0.218 38 S C 0.837 175.495 174.600 0.096 0.000 1.016 38 S CA -0.540 57.728 58.200 0.113 0.000 0.916 38 S CB -0.540 62.735 63.200 0.125 0.000 0.791 38 S HN 0.531 nan 8.310 nan 0.000 0.513 39 I N 3.149 123.788 120.570 0.115 0.000 2.257 39 I HA 0.380 4.548 4.170 -0.004 0.000 0.290 39 I C 0.449 176.583 176.117 0.028 0.000 1.137 39 I CA -0.262 61.071 61.300 0.055 0.000 1.255 39 I CB 0.041 38.068 38.000 0.044 0.000 1.485 39 I HN 0.126 nan 8.210 nan 0.000 0.534 40 R N 2.957 123.467 120.500 0.015 0.000 3.018 40 R HA 0.629 4.966 4.340 -0.004 0.000 0.243 40 R C -0.870 175.420 176.300 -0.016 0.000 1.315 40 R CA -1.188 54.916 56.100 0.006 0.000 1.039 40 R CB 1.353 31.671 30.300 0.029 0.000 1.315 40 R HN 0.134 nan 8.270 nan 0.000 0.492 41 L N 1.038 122.251 121.223 -0.016 0.000 2.642 41 L HA 0.333 4.671 4.340 -0.004 0.000 0.229 41 L C 2.009 178.871 176.870 -0.013 0.000 1.179 41 L CA 0.184 55.010 54.840 -0.023 0.000 0.834 41 L CB 0.148 42.193 42.059 -0.024 0.000 1.515 41 L HN 0.485 nan 8.230 nan 0.000 0.512 42 R N 0.167 120.657 120.500 -0.015 0.000 2.092 42 R HA -0.092 4.246 4.340 -0.004 0.000 0.231 42 R C 0.519 176.818 176.300 -0.002 0.000 1.119 42 R CA 1.395 57.489 56.100 -0.010 0.000 0.970 42 R CB -0.138 30.154 30.300 -0.013 0.000 0.864 42 R HN 0.764 nan 8.270 nan 0.000 0.440 43 D N -0.980 119.419 120.400 -0.000 0.000 2.352 43 D HA 0.020 4.658 4.640 -0.004 0.000 0.236 43 D C 0.789 177.098 176.300 0.015 0.000 1.148 43 D CA 0.651 54.654 54.000 0.006 0.000 0.844 43 D CB 0.078 40.882 40.800 0.006 0.000 0.933 43 D HN 0.301 nan 8.370 nan 0.000 0.507 44 G N 0.804 109.613 108.800 0.016 0.000 2.168 44 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.257 44 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.257 44 G C 0.316 175.240 174.900 0.040 0.000 0.997 44 G CA 0.652 45.769 45.100 0.029 0.000 0.708 44 G HN 0.819 nan 8.290 nan 0.000 0.520 45 S N 0.797 116.513 115.700 0.026 0.000 2.554 45 S HA 0.752 5.220 4.470 -0.004 0.000 0.278 45 S C -1.645 172.958 174.600 0.005 0.000 1.242 45 S CA -1.048 57.167 58.200 0.025 0.000 1.051 45 S CB 2.744 65.950 63.200 0.009 0.000 0.986 45 S HN 0.245 nan 8.310 nan 0.000 0.502 46 P HA 0.170 nan 4.420 nan 0.000 0.272 46 P C -0.596 176.657 177.300 -0.079 0.000 1.230 46 P CA -0.618 62.452 63.100 -0.049 0.000 0.788 46 P CB 0.323 31.943 31.700 -0.133 0.000 0.949 47 L N 3.042 124.217 121.223 -0.080 0.000 2.416 47 L HA 0.191 4.529 4.340 -0.004 0.000 0.272 47 L C 1.203 178.014 176.870 -0.099 0.000 1.161 47 L CA 0.813 55.598 54.840 -0.092 0.000 0.845 47 L CB -0.418 41.578 42.059 -0.104 0.000 1.119 47 L HN 0.410 nan 8.230 nan 0.000 0.464 48 R N 2.388 122.839 120.500 -0.082 0.000 2.808 48 R HA 0.437 4.774 4.340 -0.004 0.000 0.272 48 R C -0.632 175.649 176.300 -0.032 0.000 0.995 48 R CA -0.900 55.161 56.100 -0.065 0.000 0.917 48 R CB 1.573 31.828 30.300 -0.074 0.000 1.217 48 R HN 0.767 nan 8.270 nan 0.000 0.471 49 N N 0.291 118.989 118.700 -0.003 0.000 2.418 49 N HA 0.178 4.916 4.740 -0.004 0.000 0.283 49 N C 0.158 175.664 175.510 -0.006 0.000 1.267 49 N CA -0.912 52.144 53.050 0.011 0.000 0.975 49 N CB 0.984 39.487 38.487 0.027 0.000 1.167 49 N HN 0.295 nan 8.380 nan 0.000 0.581 50 R N -0.253 120.245 120.500 -0.004 0.000 2.285 50 R HA 0.003 4.341 4.340 -0.004 0.000 0.213 50 R C 0.753 177.049 176.300 -0.007 0.000 1.068 50 R CA 0.690 56.785 56.100 -0.007 0.000 1.004 50 R CB -0.131 30.166 30.300 -0.005 0.000 0.873 50 R HN 0.558 nan 8.270 nan 0.000 0.467 51 K N -0.239 120.158 120.400 -0.005 0.000 2.404 51 K HA 0.105 4.422 4.320 -0.004 0.000 0.194 51 K C 0.969 177.566 176.600 -0.004 0.000 1.023 51 K CA 0.649 56.934 56.287 -0.003 0.000 1.094 51 K CB 0.758 33.258 32.500 0.000 0.000 0.841 51 K HN 0.345 nan 8.250 nan 0.000 0.523 52 G N 1.985 110.778 108.800 -0.012 0.000 2.157 52 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.248 52 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.248 52 G C -0.325 174.554 174.900 -0.034 0.000 0.979 52 G CA -0.045 45.042 45.100 -0.022 0.000 0.650 52 G HN 0.406 nan 8.290 nan 0.000 0.529 53 E N 0.008 120.196 120.200 -0.020 0.000 2.313 53 E HA 0.497 4.844 4.350 -0.004 0.000 0.276 53 E C 0.742 177.313 176.600 -0.049 0.000 1.031 53 E CA -0.622 55.767 56.400 -0.018 0.000 0.857 53 E CB 1.199 30.918 29.700 0.031 0.000 1.040 53 E HN 0.398 nan 8.360 nan 0.000 0.408 54 I N 2.633 123.133 120.570 -0.117 0.000 2.618 54 I HA -0.063 4.104 4.170 -0.004 0.000 0.284 54 I C 1.280 177.277 176.117 -0.199 0.000 1.146 54 I CA 0.544 61.734 61.300 -0.183 0.000 1.425 54 I CB 0.577 38.395 38.000 -0.303 0.000 1.383 54 I HN 0.682 nan 8.210 nan 0.000 0.562 55 T N -0.972 113.488 114.554 -0.157 0.000 3.043 55 T HA 0.078 4.425 4.350 -0.004 0.000 0.272 55 T C 1.473 176.105 174.700 -0.113 0.000 0.990 55 T CA -0.186 61.831 62.100 -0.138 0.000 0.897 55 T CB 0.427 69.444 68.868 0.248 0.000 1.111 55 T HN 0.468 nan 8.240 nan 0.000 0.529 56 S N 2.055 117.684 115.700 -0.119 0.000 2.372 56 S HA -0.135 4.333 4.470 -0.004 0.000 0.227 56 S C 2.484 177.091 174.600 0.013 0.000 1.044 56 S CA 1.640 59.820 58.200 -0.033 0.000 1.050 56 S CB -0.739 62.460 63.200 -0.000 0.000 0.901 56 S HN 0.808 nan 8.310 nan 0.000 0.447 57 A N 0.535 123.327 122.820 -0.046 0.000 1.902 57 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 57 A C 1.905 179.580 177.584 0.153 0.000 1.181 57 A CA 1.529 53.639 52.037 0.121 0.000 0.623 57 A CB -0.917 18.094 19.000 0.018 0.000 0.818 57 A HN 0.557 nan 8.150 nan 0.000 0.443 58 Y N 0.513 120.932 120.300 0.199 0.000 2.224 58 Y HA -0.184 4.363 4.550 -0.005 0.000 0.289 58 Y C 2.418 178.450 175.900 0.221 0.000 1.146 58 Y CA 0.524 58.728 58.100 0.174 0.000 1.182 58 Y CB -1.057 37.485 38.460 0.136 0.000 0.983 58 Y HN 0.438 nan 8.280 nan 0.000 0.524 59 N N 0.569 119.542 118.700 0.456 0.000 2.084 59 N HA -0.143 4.595 4.740 -0.004 0.000 0.190 59 N C 2.182 177.773 175.510 0.135 0.000 1.030 59 N CA 1.581 54.908 53.050 0.462 0.000 0.849 59 N CB -0.521 38.086 38.487 0.199 0.000 1.012 59 N HN 0.440 nan 8.380 nan 0.000 0.423 60 G N 0.865 109.432 108.800 -0.388 0.000 2.402 60 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.216 60 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.216 60 G C 1.837 176.374 174.900 -0.604 0.000 1.162 60 G CA 0.829 45.131 45.100 -1.329 0.000 0.777 60 G HN 0.233 nan 8.290 nan 0.000 0.539 61 V N 0.332 120.194 119.914 -0.086 0.000 2.287 61 V HA -0.170 3.948 4.120 -0.004 0.000 0.248 61 V C 2.304 178.471 176.094 0.121 0.000 1.053 61 V CA 2.001 64.389 62.300 0.147 0.000 1.027 61 V CB -0.580 31.244 31.823 0.001 0.000 0.646 61 V HN 0.362 nan 8.190 nan 0.000 0.447 62 F N 0.009 119.910 119.950 -0.082 0.000 2.039 62 F HA -0.133 4.392 4.527 -0.004 0.000 0.294 62 F C 2.293 177.990 175.800 -0.171 0.000 1.130 62 F CA 1.623 59.506 58.000 -0.195 0.000 1.189 62 F CB -0.690 38.074 39.000 -0.393 0.000 0.983 62 F HN 0.149 nan 8.300 nan 0.000 0.471 63 Y N 0.197 120.475 120.300 -0.036 0.000 2.200 63 Y HA -0.136 4.412 4.550 -0.005 0.000 0.290 63 Y C 2.452 178.332 175.900 -0.033 0.000 1.137 63 Y CA 1.647 59.642 58.100 -0.175 0.000 1.163 63 Y CB -0.909 37.483 38.460 -0.114 0.000 0.988 63 Y HN -0.015 nan 8.280 nan 0.000 0.518 64 K N -0.133 120.379 120.400 0.186 0.000 2.057 64 K HA -0.103 4.214 4.320 -0.004 0.000 0.207 64 K C 2.083 178.887 176.600 0.340 0.000 1.049 64 K CA 1.867 58.328 56.287 0.290 0.000 0.931 64 K CB -0.680 32.048 32.500 0.381 0.000 0.714 64 K HN 0.181 nan 8.250 nan 0.000 0.440 65 T N 0.828 115.574 114.554 0.321 0.000 2.746 65 T HA -0.075 4.272 4.350 -0.004 0.000 0.267 65 T C 1.777 176.580 174.700 0.171 0.000 1.039 65 T CA 1.412 63.702 62.100 0.316 0.000 1.142 65 T CB -0.185 68.882 68.868 0.332 0.000 0.866 65 T HN 0.132 nan 8.240 nan 0.000 0.444 66 I N 0.245 120.850 120.570 0.059 0.000 2.315 66 I HA -0.166 4.001 4.170 -0.004 0.000 0.248 66 I C 2.498 178.704 176.117 0.149 0.000 1.117 66 I CA 1.287 62.606 61.300 0.033 0.000 1.404 66 I CB -0.356 37.590 38.000 -0.090 0.000 1.071 66 I HN 0.272 nan 8.210 nan 0.000 0.419 67 H N 1.090 120.231 119.070 0.118 0.000 2.352 67 H HA -0.197 4.357 4.556 -0.004 0.000 0.299 67 H C 1.943 177.399 175.328 0.213 0.000 1.097 67 H CA 1.843 57.983 56.048 0.153 0.000 1.311 67 H CB -0.031 29.826 29.762 0.158 0.000 1.377 67 H HN 0.036 nan 8.280 nan 0.000 0.504 68 L N 0.114 121.428 121.223 0.151 0.000 2.017 68 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 68 L C 2.654 179.539 176.870 0.025 0.000 1.073 68 L CA 1.356 56.241 54.840 0.074 0.000 0.745 68 L CB -1.180 40.940 42.059 0.101 0.000 0.894 68 L HN 0.362 nan 8.230 nan 0.000 0.432 69 L N -0.871 120.382 121.223 0.051 0.000 2.127 69 L HA -0.217 4.121 4.340 -0.004 0.000 0.211 69 L C 2.515 179.394 176.870 0.014 0.000 1.089 69 L CA 1.036 55.893 54.840 0.029 0.000 0.757 69 L CB -0.460 41.623 42.059 0.039 0.000 0.899 69 L HN 0.369 nan 8.230 nan 0.000 0.434 70 E N 0.233 120.446 120.200 0.022 0.000 2.204 70 E HA -0.172 4.176 4.350 -0.004 0.000 0.195 70 E C 0.787 177.389 176.600 0.003 0.000 0.990 70 E CA 0.983 57.393 56.400 0.017 0.000 0.821 70 E CB -0.157 29.567 29.700 0.040 0.000 0.750 70 E HN 0.577 nan 8.360 nan 0.000 0.477 71 N N 1.012 119.709 118.700 -0.004 0.000 2.320 71 N HA -0.010 4.727 4.740 -0.004 0.000 0.237 71 N C -0.666 174.828 175.510 -0.028 0.000 1.129 71 N CA 0.004 53.065 53.050 0.017 0.000 0.854 71 N CB 0.552 39.118 38.487 0.131 0.000 1.083 71 N HN -0.077 nan 8.380 nan 0.000 0.504 72 D N 0.350 120.732 120.400 -0.030 0.000 2.772 72 D HA -0.196 4.441 4.640 -0.004 0.000 0.233 72 D C -0.992 175.265 176.300 -0.072 0.000 1.143 72 D CA 0.702 54.675 54.000 -0.046 0.000 0.700 72 D CB -1.084 39.685 40.800 -0.052 0.000 1.076 72 D HN 0.378 nan 8.370 nan 0.000 0.430 73 I N 0.711 121.239 120.570 -0.070 0.000 2.354 73 I HA 0.175 4.342 4.170 -0.004 0.000 0.286 73 I C 0.426 176.520 176.117 -0.037 0.000 1.007 73 I CA -0.509 60.738 61.300 -0.089 0.000 1.167 73 I CB 1.727 39.642 38.000 -0.141 0.000 1.320 73 I HN -0.167 nan 8.210 nan 0.000 0.458 74 T N 8.207 122.744 114.554 -0.029 0.000 2.739 74 T HA 0.286 4.633 4.350 -0.004 0.000 0.298 74 T C -2.369 172.336 174.700 0.008 0.000 0.929 74 T CA -1.104 60.998 62.100 0.003 0.000 1.014 74 T CB 0.416 69.286 68.868 0.002 0.000 0.914 74 T HN 0.340 nan 8.240 nan 0.000 0.509 75 P HA 0.548 nan 4.420 nan 0.000 0.290 75 P C -0.839 176.503 177.300 0.071 0.000 1.275 75 P CA -0.882 62.221 63.100 0.006 0.000 0.841 75 P CB 1.356 33.059 31.700 0.005 0.000 1.042 76 I N 2.432 122.996 120.570 -0.010 0.000 2.447 76 I HA 0.437 4.605 4.170 -0.004 0.000 0.287 76 I C -1.176 174.941 176.117 0.000 0.000 1.023 76 I CA -0.922 60.419 61.300 0.069 0.000 1.083 76 I CB 0.878 38.872 38.000 -0.009 0.000 1.245 76 I HN 0.184 nan 8.210 nan 0.000 0.434 77 W N 6.562 127.871 121.300 0.016 0.000 2.287 77 W HA 0.484 5.145 4.660 0.002 0.000 0.313 77 W C -0.582 175.841 176.519 -0.160 0.000 1.267 77 W CA -0.230 57.047 57.345 -0.113 0.000 1.201 77 W CB 1.269 30.691 29.460 -0.064 0.000 1.196 77 W HN 0.136 nan 8.180 nan 0.000 0.536 78 V N 5.705 125.494 119.914 -0.208 0.000 2.378 78 V HA 0.411 4.528 4.120 -0.004 0.000 0.288 78 V C -0.402 175.526 176.094 -0.276 0.000 1.016 78 V CA -1.032 61.184 62.300 -0.140 0.000 0.840 78 V CB 0.169 31.912 31.823 -0.134 0.000 0.994 78 V HN 0.255 nan 8.190 nan 0.000 0.431 79 F N 1.228 121.246 119.950 0.114 0.000 2.497 79 F HA 0.555 5.081 4.527 -0.001 0.000 0.331 79 F C 0.746 176.577 175.800 0.051 0.000 1.060 79 F CA -0.815 57.227 58.000 0.070 0.000 0.989 79 F CB 0.935 39.954 39.000 0.032 0.000 1.245 79 F HN 0.389 nan 8.300 nan 0.000 0.486 80 D N 0.245 120.797 120.400 0.254 0.000 2.360 80 D HA 0.298 4.935 4.640 -0.004 0.000 0.242 80 D C 0.519 176.900 176.300 0.134 0.000 1.184 80 D CA 0.151 54.240 54.000 0.148 0.000 0.930 80 D CB 0.781 41.656 40.800 0.125 0.000 1.161 80 D HN 0.647 nan 8.370 nan 0.000 0.447 81 G N -0.466 108.390 108.800 0.093 0.000 2.516 81 G HA2 0.078 4.036 3.960 -0.004 0.000 0.276 81 G HA3 0.078 4.036 3.960 -0.004 0.000 0.276 81 G C -0.227 174.710 174.900 0.063 0.000 1.390 81 G CA -0.479 44.668 45.100 0.077 0.000 1.050 81 G HN 0.456 nan 8.290 nan 0.000 0.519 82 E N 0.844 121.074 120.200 0.050 0.000 2.271 82 E HA 0.069 4.417 4.350 -0.004 0.000 0.255 82 E C -1.285 175.339 176.600 0.040 0.000 1.177 82 E CA -1.311 55.113 56.400 0.040 0.000 0.946 82 E CB 0.896 30.616 29.700 0.033 0.000 1.009 82 E HN 0.047 nan 8.360 nan 0.000 0.451 83 P HA -0.218 nan 4.420 nan 0.000 0.218 83 P C -1.641 175.685 177.300 0.044 0.000 1.154 83 P CA 1.461 64.588 63.100 0.046 0.000 0.872 83 P CB -0.552 31.174 31.700 0.045 0.000 0.790 84 P HA -0.094 nan 4.420 nan 0.000 0.216 84 P C 0.578 177.895 177.300 0.028 0.000 1.153 84 P CA 1.578 64.699 63.100 0.036 0.000 0.848 84 P CB -0.031 31.688 31.700 0.031 0.000 0.787 85 K N 0.064 120.479 120.400 0.025 0.000 2.545 85 K HA 0.337 4.654 4.320 -0.004 0.000 0.252 85 K C -0.580 176.032 176.600 0.021 0.000 0.948 85 K CA -0.444 55.855 56.287 0.019 0.000 0.827 85 K CB 1.106 33.615 32.500 0.014 0.000 1.128 85 K HN -0.065 nan 8.250 nan 0.000 0.429 86 L N 2.799 124.033 121.223 0.018 0.000 3.360 86 L HA 0.224 4.562 4.340 -0.004 0.000 0.303 86 L C -0.285 176.588 176.870 0.004 0.000 1.218 86 L CA -0.382 54.470 54.840 0.019 0.000 1.059 86 L CB 0.436 42.514 42.059 0.033 0.000 1.468 86 L HN 0.376 nan 8.230 nan 0.000 0.614 87 K N 2.964 123.361 120.400 -0.005 0.000 2.321 87 K HA -0.106 4.211 4.320 -0.004 0.000 0.266 87 K C 0.437 177.020 176.600 -0.028 0.000 1.215 87 K CA 0.517 56.791 56.287 -0.022 0.000 1.225 87 K CB -0.364 32.122 32.500 -0.023 0.000 0.827 87 K HN 0.251 nan 8.250 nan 0.000 0.478 88 E N 4.034 124.210 120.200 -0.040 0.000 2.223 88 E HA 0.046 4.393 4.350 -0.004 0.000 0.282 88 E C -0.015 176.552 176.600 -0.055 0.000 1.046 88 E CA -0.657 55.715 56.400 -0.047 0.000 0.857 88 E CB 0.784 30.453 29.700 -0.050 0.000 1.055 88 E HN 0.365 nan 8.360 nan 0.000 0.409 89 K N 2.124 122.494 120.400 -0.049 0.000 2.200 89 K HA -0.280 4.038 4.320 -0.004 0.000 0.206 89 K C 0.460 177.031 176.600 -0.049 0.000 0.782 89 K CA 2.652 58.911 56.287 -0.046 0.000 1.047 89 K CB -1.284 31.187 32.500 -0.048 0.000 0.989 89 K HN 0.642 nan 8.250 nan 0.000 0.595 90 T N 1.764 116.285 114.554 -0.056 0.000 3.766 90 T HA 0.201 4.548 4.350 -0.004 0.000 0.327 90 T C 0.276 174.925 174.700 -0.085 0.000 1.595 90 T CA -0.120 61.943 62.100 -0.062 0.000 1.204 90 T CB 0.135 68.968 68.868 -0.058 0.000 1.245 90 T HN 0.196 nan 8.240 nan 0.000 0.875 91 R N 2.152 122.604 120.500 -0.080 0.000 2.499 91 R HA 0.114 4.452 4.340 -0.004 0.000 0.252 91 R C 0.216 176.471 176.300 -0.075 0.000 1.309 91 R CA -0.170 55.870 56.100 -0.099 0.000 1.425 91 R CB 0.078 30.314 30.300 -0.106 0.000 1.392 91 R HN 0.340 nan 8.270 nan 0.000 0.766 92 K N -1.101 119.259 120.400 -0.067 0.000 2.585 92 K HA 0.064 4.381 4.320 -0.004 0.000 0.210 92 K C 1.576 178.143 176.600 -0.055 0.000 1.504 92 K CA 0.555 56.811 56.287 -0.053 0.000 1.029 92 K CB -0.192 32.285 32.500 -0.038 0.000 1.332 92 K HN 0.008 nan 8.250 nan 0.000 0.569 93 V N 2.047 121.926 119.914 -0.058 0.000 2.233 93 V HA -0.283 3.834 4.120 -0.004 0.000 0.256 93 V C 2.231 178.287 176.094 -0.063 0.000 1.069 93 V CA 2.085 64.355 62.300 -0.051 0.000 1.054 93 V CB -0.808 30.986 31.823 -0.049 0.000 0.664 93 V HN 0.246 nan 8.190 nan 0.000 0.453 94 R N 0.296 120.736 120.500 -0.101 0.000 1.571 94 R HA 0.370 4.708 4.340 -0.004 0.000 0.103 94 R C 0.503 176.727 176.300 -0.126 0.000 1.422 94 R CA -0.204 55.809 56.100 -0.145 0.000 1.875 94 R CB 0.279 30.405 30.300 -0.289 0.000 1.159 94 R HN 0.628 nan 8.270 nan 0.000 0.637 95 R N -0.150 120.253 120.500 -0.161 0.000 2.892 95 R HA 0.314 4.651 4.340 -0.004 0.000 0.265 95 R C -0.124 176.137 176.300 -0.066 0.000 1.025 95 R CA -0.560 55.482 56.100 -0.097 0.000 0.982 95 R CB 0.620 30.869 30.300 -0.085 0.000 1.185 95 R HN 0.371 nan 8.270 nan 0.000 0.484 96 E N 0.363 120.550 120.200 -0.022 0.000 2.583 96 E HA 0.303 4.650 4.350 -0.004 0.000 0.213 96 E C -0.134 176.486 176.600 0.033 0.000 0.989 96 E CA 0.311 56.723 56.400 0.020 0.000 0.991 96 E CB 0.297 30.009 29.700 0.020 0.000 1.040 96 E HN 0.667 nan 8.360 nan 0.000 0.481 97 M N -2.848 116.760 119.600 0.014 0.000 2.529 97 M HA 0.378 4.856 4.480 -0.004 0.000 0.537 97 M C -1.156 175.149 176.300 0.008 0.000 2.153 97 M CA -0.614 54.699 55.300 0.021 0.000 0.678 97 M CB 0.885 33.504 32.600 0.032 0.000 4.003 97 M HN -0.284 nan 8.290 nan 0.000 0.481 98 K N -0.457 119.952 120.400 0.014 0.000 2.478 98 K HA 0.292 4.610 4.320 -0.004 0.000 0.205 98 K C 0.698 177.301 176.600 0.005 0.000 1.033 98 K CA 0.002 56.295 56.287 0.009 0.000 1.091 98 K CB 0.620 33.130 32.500 0.017 0.000 0.844 98 K HN 0.558 nan 8.250 nan 0.000 0.507 99 E N 2.346 122.549 120.200 0.005 0.000 2.013 99 E HA -0.270 4.078 4.350 -0.004 0.000 0.202 99 E C 1.545 178.143 176.600 -0.004 0.000 1.018 99 E CA 2.293 58.693 56.400 0.001 0.000 0.834 99 E CB 0.189 29.891 29.700 0.004 0.000 0.770 99 E HN 0.280 nan 8.360 nan 0.000 0.459 100 K N 0.274 120.670 120.400 -0.008 0.000 2.001 100 K HA -0.066 4.251 4.320 -0.004 0.000 0.214 100 K C 1.171 177.767 176.600 -0.005 0.000 1.050 100 K CA 1.387 57.668 56.287 -0.009 0.000 0.934 100 K CB -0.445 32.045 32.500 -0.016 0.000 0.718 100 K HN 0.141 nan 8.250 nan 0.000 0.443 101 A N 1.891 124.709 122.820 -0.004 0.000 2.275 101 A HA 0.098 4.415 4.320 -0.004 0.000 0.282 101 A C -0.520 177.068 177.584 0.007 0.000 1.275 101 A CA -0.614 51.426 52.037 0.005 0.000 0.842 101 A CB 0.067 19.074 19.000 0.012 0.000 1.280 101 A HN 0.348 nan 8.150 nan 0.000 0.508 102 E N 0.051 120.258 120.200 0.012 0.000 3.298 102 E HA -0.075 4.272 4.350 -0.004 0.000 0.224 102 E C 0.029 176.634 176.600 0.007 0.000 1.033 102 E CA 0.599 57.005 56.400 0.010 0.000 0.929 102 E CB -0.568 29.142 29.700 0.016 0.000 0.920 102 E HN 0.582 nan 8.360 nan 0.000 0.564 103 L N -0.052 121.171 121.223 0.001 0.000 3.086 103 L HA 0.255 4.592 4.340 -0.004 0.000 0.274 103 L C -0.534 176.329 176.870 -0.011 0.000 1.184 103 L CA -0.454 54.385 54.840 -0.003 0.000 1.002 103 L CB 0.144 42.200 42.059 -0.005 0.000 1.383 103 L HN 0.195 nan 8.230 nan 0.000 0.582 104 K N 1.626 122.019 120.400 -0.012 0.000 6.244 104 K HA -0.131 4.187 4.320 -0.004 0.000 0.672 104 K C -0.826 175.759 176.600 -0.026 0.000 1.917 104 K CA 1.344 57.621 56.287 -0.017 0.000 1.561 104 K CB -1.047 31.445 32.500 -0.014 0.000 1.816 104 K HN 0.471 nan 8.250 nan 0.000 0.310 105 M N 1.669 121.255 119.600 -0.023 0.000 2.152 105 M HA 0.481 4.958 4.480 -0.004 0.000 0.354 105 M C -1.056 175.229 176.300 -0.024 0.000 1.173 105 M CA -0.406 54.878 55.300 -0.026 0.000 1.110 105 M CB 0.857 33.445 32.600 -0.021 0.000 1.366 105 M HN 0.331 nan 8.290 nan 0.000 0.415 106 K N 0.051 120.433 120.400 -0.031 0.000 2.578 106 K HA 0.471 4.788 4.320 -0.004 0.000 0.269 106 K C -1.317 175.261 176.600 -0.036 0.000 0.941 106 K CA -0.725 55.546 56.287 -0.028 0.000 0.847 106 K CB 1.058 33.544 32.500 -0.023 0.000 1.397 106 K HN 0.519 nan 8.250 nan 0.000 0.422 107 E N 0.998 121.179 120.200 -0.031 0.000 2.292 107 E HA 0.350 4.698 4.350 -0.004 0.000 0.265 107 E C -0.309 176.266 176.600 -0.041 0.000 1.093 107 E CA -0.033 56.345 56.400 -0.036 0.000 0.922 107 E CB 0.471 30.157 29.700 -0.023 0.000 1.001 107 E HN 0.615 nan 8.360 nan 0.000 0.444 108 A N 4.419 127.200 122.820 -0.065 0.000 2.579 108 A HA 0.103 4.421 4.320 -0.004 0.000 0.254 108 A C 0.960 178.468 177.584 -0.126 0.000 0.873 108 A CA -0.468 51.526 52.037 -0.072 0.000 1.106 108 A CB -0.250 18.710 19.000 -0.066 0.000 1.222 108 A HN 0.805 nan 8.150 nan 0.000 0.470 109 I N -0.955 119.528 120.570 -0.143 0.000 2.657 109 I HA -0.079 4.088 4.170 -0.004 0.000 0.261 109 I C 1.080 177.040 176.117 -0.262 0.000 1.212 109 I CA 0.930 62.063 61.300 -0.278 0.000 1.453 109 I CB -0.141 37.769 38.000 -0.150 0.000 1.092 109 I HN 0.298 nan 8.210 nan 0.000 0.452 110 K N 2.635 122.996 120.400 -0.064 0.000 2.457 110 K HA -0.230 4.087 4.320 -0.004 0.000 0.269 110 K C 1.351 177.995 176.600 0.074 0.000 0.969 110 K CA 0.815 57.133 56.287 0.051 0.000 0.921 110 K CB 0.438 32.957 32.500 0.031 0.000 0.940 110 K HN 0.337 nan 8.250 nan 0.000 0.517 111 K N 2.051 122.572 120.400 0.202 0.000 2.148 111 K HA -0.269 4.049 4.320 -0.004 0.000 0.213 111 K C 1.383 178.057 176.600 0.123 0.000 1.050 111 K CA 2.463 58.894 56.287 0.241 0.000 0.932 111 K CB -0.230 32.356 32.500 0.144 0.000 0.717 111 K HN 0.742 nan 8.250 nan 0.000 0.462 112 E N 0.018 120.242 120.200 0.039 0.000 2.463 112 E HA -0.220 4.127 4.350 -0.004 0.000 0.201 112 E C 1.330 177.895 176.600 -0.058 0.000 1.045 112 E CA 1.494 57.894 56.400 0.001 0.000 0.872 112 E CB -0.148 29.547 29.700 -0.009 0.000 0.797 112 E HN 0.509 nan 8.360 nan 0.000 0.538 113 D N -0.741 119.564 120.400 -0.158 0.000 2.355 113 D HA -0.015 4.622 4.640 -0.004 0.000 0.206 113 D C 1.081 177.139 176.300 -0.404 0.000 1.010 113 D CA 0.114 53.914 54.000 -0.333 0.000 0.875 113 D CB 0.015 40.499 40.800 -0.526 0.000 0.966 113 D HN 0.166 nan 8.370 nan 0.000 0.512 114 F N 0.965 120.920 119.950 0.008 0.000 2.446 114 F HA 0.187 4.712 4.527 -0.004 0.000 0.292 114 F C 2.314 178.126 175.800 0.020 0.000 1.096 114 F CA 0.262 58.269 58.000 0.013 0.000 1.438 114 F CB -0.082 38.925 39.000 0.011 0.000 1.107 114 F HN -0.157 nan 8.300 nan 0.000 0.546 115 E N 0.258 120.560 120.200 0.169 0.000 2.268 115 E HA -0.182 4.166 4.350 -0.004 0.000 0.195 115 E C 1.921 178.566 176.600 0.076 0.000 0.995 115 E CA 0.790 57.255 56.400 0.109 0.000 0.836 115 E CB -0.011 29.737 29.700 0.080 0.000 0.763 115 E HN 0.285 nan 8.360 nan 0.000 0.491 116 E N -0.439 119.788 120.200 0.045 0.000 2.216 116 E HA 0.126 4.473 4.350 -0.004 0.000 0.192 116 E C 1.111 177.733 176.600 0.037 0.000 0.973 116 E CA 0.812 57.226 56.400 0.023 0.000 0.851 116 E CB -0.076 29.607 29.700 -0.030 0.000 0.804 116 E HN 0.111 nan 8.360 nan 0.000 0.477 117 A N -0.156 122.684 122.820 0.034 0.000 2.281 117 A HA 0.504 4.822 4.320 -0.004 0.000 0.231 117 A C 1.170 178.833 177.584 0.131 0.000 1.317 117 A CA 0.775 52.855 52.037 0.071 0.000 0.959 117 A CB -0.591 18.478 19.000 0.114 0.000 0.900 117 A HN 0.290 nan 8.150 nan 0.000 0.497 118 A N -1.074 121.817 122.820 0.117 0.000 2.631 118 A HA 0.353 4.671 4.320 -0.004 0.000 0.258 118 A C 0.445 178.089 177.584 0.100 0.000 1.027 118 A CA -0.157 51.947 52.037 0.111 0.000 1.015 118 A CB 0.375 19.437 19.000 0.104 0.000 1.206 118 A HN 0.133 nan 8.150 nan 0.000 0.556 119 K N -0.263 120.203 120.400 0.111 0.000 3.084 119 K HA 0.380 4.697 4.320 -0.004 0.000 0.172 119 K C -0.595 176.111 176.600 0.177 0.000 1.078 119 K CA -0.155 56.196 56.287 0.106 0.000 0.875 119 K CB 0.434 32.978 32.500 0.073 0.000 1.064 119 K HN 0.422 nan 8.250 nan 0.000 0.597 120 Y N -1.048 119.264 120.300 0.020 0.000 2.476 120 Y HA 0.320 4.868 4.550 -0.004 0.000 0.281 120 Y C -0.488 175.428 175.900 0.025 0.000 1.126 120 Y CA -0.059 58.052 58.100 0.018 0.000 1.084 120 Y CB 0.759 39.228 38.460 0.015 0.000 1.339 120 Y HN 0.090 nan 8.280 nan 0.000 0.556 121 A N 1.645 124.447 122.820 -0.031 0.000 2.910 121 A HA 0.652 4.970 4.320 -0.004 0.000 0.316 121 A C 0.521 178.080 177.584 -0.041 0.000 1.493 121 A CA 0.285 52.258 52.037 -0.107 0.000 1.150 121 A CB -0.114 18.881 19.000 -0.009 0.000 1.159 121 A HN 0.392 nan 8.150 nan 0.000 0.526 122 K N 0.188 120.545 120.400 -0.071 0.000 2.813 122 K HA 0.048 4.366 4.320 -0.004 0.000 0.172 122 K C 1.363 177.927 176.600 -0.061 0.000 2.133 122 K CA 0.445 56.709 56.287 -0.039 0.000 1.411 122 K CB -0.113 32.377 32.500 -0.015 0.000 2.404 122 K HN 0.326 nan 8.250 nan 0.000 0.565 123 R N 1.232 121.692 120.500 -0.066 0.000 2.285 123 R HA 0.100 4.437 4.340 -0.004 0.000 0.213 123 R C 1.159 177.428 176.300 -0.051 0.000 1.068 123 R CA 1.217 57.283 56.100 -0.056 0.000 1.004 123 R CB -0.525 29.752 30.300 -0.038 0.000 0.873 123 R HN 0.141 nan 8.270 nan 0.000 0.467 124 V N 0.834 120.706 119.914 -0.070 0.000 3.623 124 V HA 0.090 4.208 4.120 -0.004 0.000 0.274 124 V C -0.133 175.985 176.094 0.041 0.000 1.244 124 V CA 0.808 63.090 62.300 -0.029 0.000 1.182 124 V CB -1.503 30.273 31.823 -0.078 0.000 0.925 124 V HN 0.786 nan 8.190 nan 0.000 0.462 125 S N -0.487 115.219 115.700 0.010 0.000 3.381 125 S HA -0.344 4.123 4.470 -0.004 0.000 0.636 125 S C 0.443 175.088 174.600 0.075 0.000 2.614 125 S CA 1.090 59.293 58.200 0.006 0.000 2.810 125 S CB -1.507 61.770 63.200 0.128 0.000 0.331 125 S HN 0.459 nan 8.310 nan 0.000 1.788 126 Y N 0.426 120.771 120.300 0.076 0.000 2.509 126 Y HA 0.353 4.901 4.550 -0.004 0.000 0.293 126 Y C 1.536 177.454 175.900 0.031 0.000 1.133 126 Y CA 0.379 58.507 58.100 0.046 0.000 1.283 126 Y CB -0.168 38.319 38.460 0.045 0.000 1.001 126 Y HN 0.512 nan 8.280 nan 0.000 0.555 127 L N 2.428 123.767 121.223 0.193 0.000 2.356 127 L HA 0.154 4.492 4.340 -0.004 0.000 0.282 127 L C 0.360 177.258 176.870 0.047 0.000 1.132 127 L CA -0.150 54.722 54.840 0.055 0.000 0.923 127 L CB -0.276 41.704 42.059 -0.131 0.000 1.278 127 L HN 0.137 nan 8.230 nan 0.000 0.436 128 T N 0.507 115.090 114.554 0.047 0.000 2.934 128 T HA 0.396 4.744 4.350 -0.004 0.000 0.283 128 T C -1.859 172.850 174.700 0.014 0.000 1.005 128 T CA -1.905 60.214 62.100 0.032 0.000 1.041 128 T CB 1.619 70.513 68.868 0.044 0.000 1.042 128 T HN 0.203 nan 8.240 nan 0.000 0.505 129 P HA -0.092 nan 4.420 nan 0.000 0.216 129 P C 1.464 178.756 177.300 -0.013 0.000 1.150 129 P CA 0.951 64.045 63.100 -0.011 0.000 0.843 129 P CB 0.087 31.782 31.700 -0.007 0.000 0.787 130 K N -0.365 120.042 120.400 0.011 0.000 2.026 130 K HA -0.102 4.216 4.320 -0.004 0.000 0.208 130 K C 2.128 178.767 176.600 0.065 0.000 1.048 130 K CA 1.524 57.826 56.287 0.025 0.000 0.929 130 K CB -1.116 31.410 32.500 0.044 0.000 0.713 130 K HN 0.015 nan 8.250 nan 0.000 0.439 131 M N -0.272 119.387 119.600 0.097 0.000 2.117 131 M HA -0.158 4.320 4.480 -0.004 0.000 0.262 131 M C 1.678 178.062 176.300 0.140 0.000 1.065 131 M CA 1.567 56.975 55.300 0.180 0.000 1.114 131 M CB 0.023 32.679 32.600 0.094 0.000 1.361 131 M HN 0.043 nan 8.290 nan 0.000 0.408 132 V N 0.624 120.550 119.914 0.020 0.000 2.407 132 V HA -0.231 3.886 4.120 -0.004 0.000 0.248 132 V C 2.297 178.263 176.094 -0.214 0.000 1.055 132 V CA 1.671 63.924 62.300 -0.078 0.000 1.049 132 V CB -0.815 30.949 31.823 -0.099 0.000 0.662 132 V HN 0.459 nan 8.190 nan 0.000 0.455 133 E N 0.219 120.329 120.200 -0.149 0.000 2.106 133 E HA -0.142 4.206 4.350 -0.004 0.000 0.192 133 E C 2.024 178.524 176.600 -0.168 0.000 0.984 133 E CA 1.041 57.326 56.400 -0.192 0.000 0.806 133 E CB -0.525 29.100 29.700 -0.124 0.000 0.750 133 E HN 0.713 nan 8.360 nan 0.000 0.458 134 N N -0.322 118.340 118.700 -0.064 0.000 2.244 134 N HA -0.110 4.627 4.740 -0.004 0.000 0.183 134 N C 1.748 177.153 175.510 -0.174 0.000 1.016 134 N CA 0.812 53.805 53.050 -0.096 0.000 0.866 134 N CB 0.007 38.546 38.487 0.086 0.000 0.980 134 N HN 0.115 nan 8.380 nan 0.000 0.430 135 C N 1.030 120.307 119.300 -0.038 0.000 2.457 135 C HA 0.026 4.484 4.460 -0.004 0.000 0.278 135 C C 2.396 177.214 174.990 -0.286 0.000 1.309 135 C CA 0.422 59.406 59.018 -0.057 0.000 1.735 135 C CB -0.558 27.223 27.740 0.069 0.000 1.992 135 C HN 0.429 nan 8.230 nan 0.000 0.493 136 K N -0.234 119.879 120.400 -0.477 0.000 2.057 136 K HA -0.177 4.141 4.320 -0.004 0.000 0.207 136 K C 1.993 178.442 176.600 -0.253 0.000 1.049 136 K CA 1.538 57.414 56.287 -0.685 0.000 0.931 136 K CB -0.415 31.547 32.500 -0.896 0.000 0.714 136 K HN 0.553 nan 8.250 nan 0.000 0.440 137 Y N 1.935 122.022 120.300 -0.356 0.000 2.128 137 Y HA -0.234 4.314 4.550 -0.004 0.000 0.284 137 Y C 2.029 177.710 175.900 -0.365 0.000 1.154 137 Y CA 1.168 59.067 58.100 -0.334 0.000 1.149 137 Y CB -0.559 37.620 38.460 -0.469 0.000 0.976 137 Y HN -0.023 nan 8.280 nan 0.000 0.505 138 L N 0.060 120.907 121.223 -0.626 0.000 2.046 138 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 138 L C 2.166 178.829 176.870 -0.344 0.000 1.077 138 L CA 1.790 56.260 54.840 -0.617 0.000 0.747 138 L CB -0.881 40.916 42.059 -0.436 0.000 0.896 138 L HN 0.333 nan 8.230 nan 0.000 0.432 139 L N -1.272 119.810 121.223 -0.235 0.000 2.131 139 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 139 L C 2.554 179.415 176.870 -0.015 0.000 1.092 139 L CA 1.241 56.017 54.840 -0.106 0.000 0.759 139 L CB -0.656 41.372 42.059 -0.051 0.000 0.903 139 L HN 0.240 nan 8.230 nan 0.000 0.435 140 S N -0.097 115.595 115.700 -0.014 0.000 2.368 140 S HA -0.092 4.376 4.470 -0.004 0.000 0.224 140 S C 1.936 176.467 174.600 -0.116 0.000 1.029 140 S CA 1.125 59.318 58.200 -0.011 0.000 0.988 140 S CB -0.174 63.047 63.200 0.035 0.000 0.838 140 S HN 0.281 nan 8.310 nan 0.000 0.462 141 L N 0.636 121.694 121.223 -0.274 0.000 2.141 141 L HA -0.012 4.325 4.340 -0.004 0.000 0.209 141 L C 2.269 179.068 176.870 -0.118 0.000 1.094 141 L CA 0.970 55.654 54.840 -0.261 0.000 0.763 141 L CB -0.420 41.360 42.059 -0.465 0.000 0.908 141 L HN 0.341 nan 8.230 nan 0.000 0.437 142 M N -0.854 118.693 119.600 -0.088 0.000 2.562 142 M HA 0.065 4.543 4.480 -0.004 0.000 0.257 142 M C 1.461 177.767 176.300 0.009 0.000 1.099 142 M CA 0.997 56.298 55.300 0.001 0.000 1.099 142 M CB -0.069 32.547 32.600 0.027 0.000 1.427 142 M HN 0.440 nan 8.290 nan 0.000 0.489 143 G N 1.091 109.887 108.800 -0.007 0.000 2.143 143 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.249 143 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.249 143 G C 0.025 174.941 174.900 0.026 0.000 0.981 143 G CA -0.400 44.700 45.100 -0.000 0.000 0.665 143 G HN 0.353 nan 8.290 nan 0.000 0.528 144 I N 2.369 122.973 120.570 0.056 0.000 2.371 144 I HA 0.305 4.473 4.170 -0.004 0.000 0.290 144 I C -1.530 174.683 176.117 0.159 0.000 1.028 144 I CA -2.984 58.388 61.300 0.120 0.000 1.345 144 I CB 0.579 38.671 38.000 0.152 0.000 1.407 144 I HN -0.037 nan 8.210 nan 0.000 0.501 145 P HA 0.235 nan 4.420 nan 0.000 0.275 145 P C -1.369 176.095 177.300 0.274 0.000 1.227 145 P CA 0.164 63.338 63.100 0.123 0.000 0.781 145 P CB 0.651 32.407 31.700 0.092 0.000 0.906 146 Y N 0.289 120.713 120.300 0.206 0.000 2.588 146 Y HA 0.701 5.248 4.550 -0.005 0.000 0.343 146 Y C -1.522 174.517 175.900 0.233 0.000 1.065 146 Y CA -1.594 56.675 58.100 0.282 0.000 1.038 146 Y CB 0.833 39.570 38.460 0.463 0.000 1.297 146 Y HN 0.146 nan 8.280 nan 0.000 0.467 147 V N 1.242 121.448 119.914 0.487 0.000 2.735 147 V HA 0.466 4.583 4.120 -0.004 0.000 0.310 147 V C -0.843 175.516 176.094 0.442 0.000 1.061 147 V CA -1.120 61.389 62.300 0.348 0.000 0.913 147 V CB 1.740 33.654 31.823 0.151 0.000 1.005 147 V HN 0.825 nan 8.190 nan 0.000 0.428 148 E N 2.447 122.866 120.200 0.365 0.000 2.055 148 E HA 0.619 4.966 4.350 -0.004 0.000 0.274 148 E C -0.002 176.719 176.600 0.201 0.000 0.949 148 E CA -0.344 56.238 56.400 0.304 0.000 0.775 148 E CB 1.640 31.491 29.700 0.252 0.000 1.097 148 E HN 0.925 nan 8.360 nan 0.000 0.404 149 A N 4.771 127.692 122.820 0.167 0.000 2.425 149 A HA 0.206 4.524 4.320 -0.004 0.000 0.242 149 A C -1.578 176.052 177.584 0.078 0.000 1.077 149 A CA -1.084 51.015 52.037 0.103 0.000 0.781 149 A CB 0.102 19.137 19.000 0.059 0.000 1.020 149 A HN 0.440 nan 8.150 nan 0.000 0.494 150 P HA -0.068 nan 4.420 nan 0.000 0.218 150 P C 0.959 178.273 177.300 0.024 0.000 1.149 150 P CA 1.777 64.895 63.100 0.029 0.000 0.817 150 P CB 0.374 32.076 31.700 0.002 0.000 0.785 151 S N -2.410 113.299 115.700 0.015 0.000 4.057 151 S HA 0.180 4.648 4.470 -0.004 0.000 0.197 151 S C -0.731 173.883 174.600 0.023 0.000 1.154 151 S CA -0.512 57.699 58.200 0.018 0.000 1.556 151 S CB -0.317 62.882 63.200 -0.001 0.000 1.405 151 S HN -0.251 nan 8.310 nan 0.000 0.786 152 E N 1.792 121.996 120.200 0.006 0.000 2.366 152 E HA 0.201 4.549 4.350 -0.004 0.000 0.266 152 E C 0.949 177.514 176.600 -0.058 0.000 1.015 152 E CA 0.365 56.763 56.400 -0.002 0.000 0.906 152 E CB 0.864 30.568 29.700 0.006 0.000 0.979 152 E HN 0.720 nan 8.360 nan 0.000 0.443 153 G N 3.737 112.524 108.800 -0.022 0.000 2.432 153 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.219 153 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.219 153 G C 1.174 176.008 174.900 -0.111 0.000 1.135 153 G CA 0.687 45.762 45.100 -0.042 0.000 0.767 153 G HN 0.600 nan 8.290 nan 0.000 0.550 154 E N 0.739 120.856 120.200 -0.138 0.000 2.150 154 E HA 0.027 4.374 4.350 -0.004 0.000 0.193 154 E C 2.512 178.866 176.600 -0.410 0.000 0.985 154 E CA 0.971 57.261 56.400 -0.184 0.000 0.814 154 E CB -0.331 29.327 29.700 -0.070 0.000 0.752 154 E HN 0.359 nan 8.360 nan 0.000 0.466 155 A N 1.289 123.723 122.820 -0.643 0.000 1.929 155 A HA -0.183 4.135 4.320 -0.004 0.000 0.216 155 A C 2.235 179.678 177.584 -0.234 0.000 1.176 155 A CA 1.458 53.032 52.037 -0.771 0.000 0.628 155 A CB -0.390 18.194 19.000 -0.695 0.000 0.816 155 A HN 0.227 nan 8.150 nan 0.000 0.444 156 Q N 0.239 119.956 119.800 -0.139 0.000 2.050 156 Q HA -0.038 4.299 4.340 -0.004 0.000 0.202 156 Q C 2.035 178.054 176.000 0.031 0.000 0.980 156 Q CA 2.334 58.136 55.803 -0.001 0.000 0.840 156 Q CB -0.653 28.087 28.738 0.003 0.000 0.898 156 Q HN 0.520 nan 8.270 nan 0.000 0.424 157 A N -0.539 122.247 122.820 -0.056 0.000 1.902 157 A HA -0.154 4.164 4.320 -0.004 0.000 0.217 157 A C 2.330 179.895 177.584 -0.031 0.000 1.181 157 A CA 1.820 53.812 52.037 -0.074 0.000 0.623 157 A CB -0.797 18.136 19.000 -0.111 0.000 0.818 157 A HN 0.439 nan 8.150 nan 0.000 0.443 158 S N -1.489 114.205 115.700 -0.010 0.000 2.368 158 S HA -0.180 4.287 4.470 -0.004 0.000 0.225 158 S C 1.843 176.506 174.600 0.105 0.000 1.030 158 S CA 1.503 59.734 58.200 0.053 0.000 0.999 158 S CB -0.593 62.678 63.200 0.118 0.000 0.844 158 S HN 0.712 nan 8.310 nan 0.000 0.459 159 Y N 2.071 122.369 120.300 -0.002 0.000 2.128 159 Y HA -0.137 4.409 4.550 -0.007 0.000 0.284 159 Y C 2.142 178.064 175.900 0.037 0.000 1.154 159 Y CA 1.463 59.582 58.100 0.032 0.000 1.149 159 Y CB -0.523 37.960 38.460 0.039 0.000 0.976 159 Y HN 0.164 nan 8.280 nan 0.000 0.505 160 M N -0.208 119.365 119.600 -0.046 0.000 2.159 160 M HA -0.195 4.283 4.480 -0.004 0.000 0.263 160 M C 2.453 178.677 176.300 -0.126 0.000 1.063 160 M CA 1.796 57.006 55.300 -0.149 0.000 1.110 160 M CB -0.459 32.050 32.600 -0.152 0.000 1.374 160 M HN 0.419 nan 8.290 nan 0.000 0.411 161 A N 0.258 123.029 122.820 -0.082 0.000 1.898 161 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 161 A C 2.088 179.626 177.584 -0.076 0.000 1.181 161 A CA 1.680 53.673 52.037 -0.073 0.000 0.620 161 A CB -0.454 18.502 19.000 -0.074 0.000 0.819 161 A HN 0.366 nan 8.150 nan 0.000 0.442 162 K N -0.225 120.135 120.400 -0.066 0.000 2.063 162 K HA -0.130 4.188 4.320 -0.004 0.000 0.208 162 K C 2.148 178.697 176.600 -0.086 0.000 1.048 162 K CA 1.601 57.858 56.287 -0.050 0.000 0.928 162 K CB -0.108 32.397 32.500 0.008 0.000 0.713 162 K HN 0.429 nan 8.250 nan 0.000 0.442 163 K N -0.594 119.701 120.400 -0.176 0.000 2.209 163 K HA -0.124 4.193 4.320 -0.004 0.000 0.204 163 K C 0.812 177.363 176.600 -0.082 0.000 1.048 163 K CA 1.305 57.484 56.287 -0.179 0.000 0.940 163 K CB 0.136 32.442 32.500 -0.323 0.000 0.729 163 K HN 0.387 nan 8.250 nan 0.000 0.451 164 G N 0.945 109.711 108.800 -0.058 0.000 2.159 164 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.227 164 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.227 164 G C 0.218 175.127 174.900 0.015 0.000 0.986 164 G CA 0.381 45.477 45.100 -0.007 0.000 0.651 164 G HN 0.357 nan 8.290 nan 0.000 0.523 165 D N -0.398 120.004 120.400 0.003 0.000 2.277 165 D HA 0.196 4.834 4.640 -0.004 0.000 0.208 165 D C 1.513 177.835 176.300 0.036 0.000 0.962 165 D CA 1.715 55.739 54.000 0.040 0.000 0.865 165 D CB 0.477 41.331 40.800 0.090 0.000 0.939 165 D HN 1.099 nan 8.370 nan 0.000 0.510 166 V N -3.817 116.111 119.914 0.023 0.000 3.007 166 V HA 0.360 4.477 4.120 -0.004 0.000 0.311 166 V C 0.044 176.201 176.094 0.105 0.000 1.120 166 V CA -1.222 61.108 62.300 0.049 0.000 0.980 166 V CB 1.928 33.747 31.823 -0.007 0.000 1.033 166 V HN -0.002 nan 8.190 nan 0.000 0.429 167 W N 2.784 124.051 121.300 -0.056 0.000 2.518 167 W HA 0.628 5.306 4.660 0.031 0.000 0.273 167 W C 0.665 177.156 176.519 -0.047 0.000 1.247 167 W CA 1.398 58.714 57.345 -0.049 0.000 1.288 167 W CB 0.253 29.682 29.460 -0.053 0.000 1.107 167 W HN 1.154 nan 8.180 nan 0.000 0.586 168 A N -1.002 121.823 122.820 0.008 0.000 2.586 168 A HA 0.537 4.855 4.320 -0.004 0.000 0.290 168 A C -1.842 175.698 177.584 -0.074 0.000 1.086 168 A CA -0.710 51.244 52.037 -0.138 0.000 0.665 168 A CB 0.722 19.605 19.000 -0.196 0.000 1.279 168 A HN -0.164 nan 8.150 nan 0.000 0.423 169 V N 0.748 120.606 119.914 -0.094 0.000 2.439 169 V HA 0.469 4.586 4.120 -0.004 0.000 0.282 169 V C -0.296 175.738 176.094 -0.100 0.000 1.039 169 V CA -0.434 61.810 62.300 -0.093 0.000 0.913 169 V CB 1.490 33.273 31.823 -0.067 0.000 0.983 169 V HN 0.651 nan 8.190 nan 0.000 0.460 170 V N 4.906 124.737 119.914 -0.138 0.000 2.350 170 V HA 0.691 4.808 4.120 -0.004 0.000 0.276 170 V C 0.132 176.126 176.094 -0.167 0.000 1.028 170 V CA 0.307 62.520 62.300 -0.145 0.000 0.860 170 V CB 1.297 33.013 31.823 -0.178 0.000 0.990 170 V HN 0.973 nan 8.190 nan 0.000 0.453 171 S N 3.386 119.005 115.700 -0.135 0.000 2.611 171 S HA 0.369 4.837 4.470 -0.004 0.000 0.268 171 S C -0.175 174.339 174.600 -0.143 0.000 1.156 171 S CA -0.516 57.603 58.200 -0.136 0.000 0.817 171 S CB 2.185 65.320 63.200 -0.109 0.000 1.122 171 S HN 0.520 nan 8.310 nan 0.000 0.466 172 Q N 0.863 120.583 119.800 -0.135 0.000 2.408 172 Q HA 0.279 4.616 4.340 -0.004 0.000 0.205 172 Q C -0.582 175.278 176.000 -0.233 0.000 0.919 172 Q CA 0.676 56.387 55.803 -0.154 0.000 0.932 172 Q CB -0.064 28.620 28.738 -0.091 0.000 1.058 172 Q HN 0.575 nan 8.270 nan 0.000 0.517 173 D N -0.981 119.308 120.400 -0.185 0.000 2.277 173 D HA 0.124 4.762 4.640 -0.004 0.000 0.250 173 D C 0.412 176.593 176.300 -0.199 0.000 1.032 173 D CA -0.398 53.508 54.000 -0.156 0.000 0.947 173 D CB 0.640 41.425 40.800 -0.023 0.000 1.159 173 D HN -0.039 nan 8.370 nan 0.000 0.460 174 Y N 0.047 120.392 120.300 0.074 0.000 2.500 174 Y HA 0.010 4.554 4.550 -0.011 0.000 0.270 174 Y C 1.420 177.415 175.900 0.159 0.000 1.134 174 Y CA 0.122 58.303 58.100 0.136 0.000 1.293 174 Y CB 0.016 38.615 38.460 0.232 0.000 1.063 174 Y HN 0.293 nan 8.280 nan 0.000 0.534 175 D N 0.612 121.158 120.400 0.244 0.000 2.254 175 D HA -0.289 4.349 4.640 -0.004 0.000 0.201 175 D C 2.172 178.696 176.300 0.372 0.000 0.998 175 D CA 1.487 55.644 54.000 0.261 0.000 0.885 175 D CB -0.223 40.739 40.800 0.270 0.000 0.915 175 D HN 0.373 nan 8.370 nan 0.000 0.460 176 A N 0.246 123.251 122.820 0.307 0.000 1.972 176 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 176 A C 2.117 179.890 177.584 0.314 0.000 1.169 176 A CA 0.869 53.101 52.037 0.325 0.000 0.635 176 A CB -0.690 18.399 19.000 0.148 0.000 0.810 176 A HN 0.253 nan 8.150 nan 0.000 0.446 177 L N -0.627 120.748 121.223 0.254 0.000 2.079 177 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 177 L C 2.387 179.359 176.870 0.170 0.000 1.081 177 L CA 1.092 56.051 54.840 0.199 0.000 0.752 177 L CB -0.578 41.615 42.059 0.223 0.000 0.896 177 L HN 0.388 nan 8.230 nan 0.000 0.433 178 L N -1.673 119.637 121.223 0.145 0.000 2.191 178 L HA -0.216 4.122 4.340 -0.004 0.000 0.212 178 L C 1.877 178.722 176.870 -0.042 0.000 1.103 178 L CA 1.136 55.925 54.840 -0.085 0.000 0.769 178 L CB -0.470 41.301 42.059 -0.480 0.000 0.908 178 L HN 0.260 nan 8.230 nan 0.000 0.438 179 Y N -0.226 120.216 120.300 0.236 0.000 2.490 179 Y HA 0.189 4.732 4.550 -0.012 0.000 0.281 179 Y C 1.747 177.740 175.900 0.154 0.000 1.174 179 Y CA 0.499 58.745 58.100 0.243 0.000 1.295 179 Y CB 0.235 38.832 38.460 0.230 0.000 1.062 179 Y HN 0.250 nan 8.280 nan 0.000 0.522 180 G N -0.162 108.772 108.800 0.224 0.000 2.141 180 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.231 180 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.231 180 G C 0.315 175.286 174.900 0.119 0.000 0.984 180 G CA -0.209 44.979 45.100 0.147 0.000 0.660 180 G HN 0.584 nan 8.290 nan 0.000 0.525 181 A N 0.965 123.869 122.820 0.139 0.000 2.545 181 A HA 0.567 4.885 4.320 -0.004 0.000 0.253 181 A C 0.156 177.743 177.584 0.005 0.000 1.074 181 A CA 0.107 52.184 52.037 0.067 0.000 0.760 181 A CB 0.435 19.480 19.000 0.075 0.000 1.005 181 A HN 0.188 nan 8.150 nan 0.000 0.506 182 P HA -0.072 nan 4.420 nan 0.000 0.220 182 P C 0.236 177.437 177.300 -0.165 0.000 1.148 182 P CA 1.161 64.201 63.100 -0.100 0.000 0.803 182 P CB 0.267 31.890 31.700 -0.129 0.000 0.782 183 R N -1.437 118.933 120.500 -0.216 0.000 2.668 183 R HA 0.597 4.934 4.340 -0.004 0.000 0.272 183 R C -1.526 174.663 176.300 -0.184 0.000 1.019 183 R CA -0.772 55.162 56.100 -0.277 0.000 0.894 183 R CB 2.747 32.677 30.300 -0.616 0.000 1.228 183 R HN -0.273 nan 8.270 nan 0.000 0.460 184 V N 2.427 122.272 119.914 -0.115 0.000 2.656 184 V HA 0.518 4.636 4.120 -0.004 0.000 0.307 184 V C -0.844 175.214 176.094 -0.059 0.000 1.051 184 V CA -0.789 61.473 62.300 -0.063 0.000 0.893 184 V CB 2.341 34.166 31.823 0.004 0.000 0.999 184 V HN 0.444 nan 8.190 nan 0.000 0.426 185 V N 5.376 125.258 119.914 -0.052 0.000 2.407 185 V HA 0.529 4.646 4.120 -0.004 0.000 0.291 185 V C 0.077 176.147 176.094 -0.041 0.000 1.018 185 V CA -0.717 61.571 62.300 -0.019 0.000 0.842 185 V CB 1.622 33.458 31.823 0.021 0.000 0.996 185 V HN 0.821 nan 8.190 nan 0.000 0.426 186 R N 3.366 123.842 120.500 -0.040 0.000 2.607 186 R HA 0.501 4.838 4.340 -0.004 0.000 0.261 186 R C 0.152 176.453 176.300 0.002 0.000 1.051 186 R CA -0.743 55.321 56.100 -0.060 0.000 1.110 186 R CB 0.462 30.690 30.300 -0.120 0.000 1.158 186 R HN 0.751 nan 8.270 nan 0.000 0.543 187 N N 0.403 119.109 118.700 0.010 0.000 2.754 187 N HA -0.178 4.559 4.740 -0.004 0.000 0.248 187 N C 0.178 175.766 175.510 0.131 0.000 1.093 187 N CA 0.610 53.699 53.050 0.065 0.000 0.699 187 N CB -1.161 37.369 38.487 0.072 0.000 1.016 187 N HN 0.577 nan 8.380 nan 0.000 0.552 188 L N -0.564 120.731 121.223 0.120 0.000 2.388 188 L HA 0.041 4.379 4.340 -0.004 0.000 0.209 188 L C 2.313 179.323 176.870 0.234 0.000 1.061 188 L CA 1.519 56.480 54.840 0.203 0.000 0.834 188 L CB -0.154 41.965 42.059 0.101 0.000 1.029 188 L HN 0.347 nan 8.230 nan 0.000 0.473 189 T N -3.548 111.102 114.554 0.160 0.000 3.088 189 T HA 0.025 4.372 4.350 -0.004 0.000 0.259 189 T C 0.636 175.502 174.700 0.278 0.000 1.122 189 T CA 0.311 62.560 62.100 0.248 0.000 1.095 189 T CB -0.295 68.595 68.868 0.037 0.000 0.930 189 T HN 0.193 nan 8.240 nan 0.000 0.508 190 T N 1.255 115.913 114.554 0.174 0.000 2.916 190 T HA 0.528 4.875 4.350 -0.004 0.000 0.298 190 T C 0.298 175.068 174.700 0.117 0.000 1.031 190 T CA -0.602 61.581 62.100 0.140 0.000 0.993 190 T CB 1.901 70.826 68.868 0.095 0.000 1.045 190 T HN 0.190 nan 8.240 nan 0.000 0.454 191 T N -1.545 113.064 114.554 0.091 0.000 3.252 191 T HA 0.274 4.621 4.350 -0.004 0.000 0.286 191 T C 1.356 176.084 174.700 0.047 0.000 1.013 191 T CA -0.630 61.516 62.100 0.077 0.000 0.914 191 T CB 0.154 69.052 68.868 0.050 0.000 1.131 191 T HN 0.395 nan 8.240 nan 0.000 0.529 192 K N 1.415 121.841 120.400 0.044 0.000 2.034 192 K HA -0.057 4.261 4.320 -0.004 0.000 0.214 192 K C 0.499 177.118 176.600 0.031 0.000 1.051 192 K CA 1.510 57.816 56.287 0.030 0.000 0.931 192 K CB 0.031 32.549 32.500 0.031 0.000 0.715 192 K HN 0.592 nan 8.250 nan 0.000 0.446 193 E N -0.618 119.607 120.200 0.041 0.000 2.243 193 E HA 0.232 4.580 4.350 -0.004 0.000 0.260 193 E C -0.207 176.431 176.600 0.063 0.000 0.985 193 E CA -0.688 55.738 56.400 0.043 0.000 0.858 193 E CB 1.094 30.818 29.700 0.039 0.000 1.210 193 E HN -0.047 nan 8.360 nan 0.000 0.411 194 M N 1.768 121.407 119.600 0.065 0.000 2.245 194 M HA 0.201 4.679 4.480 -0.004 0.000 0.330 194 M C -2.142 174.220 176.300 0.104 0.000 1.098 194 M CA -1.870 53.484 55.300 0.090 0.000 1.172 194 M CB -0.523 32.123 32.600 0.076 0.000 1.467 194 M HN 0.200 nan 8.290 nan 0.000 0.454 195 P HA 0.030 nan 4.420 nan 0.000 0.267 195 P C -0.896 176.455 177.300 0.086 0.000 1.200 195 P CA 0.212 63.387 63.100 0.125 0.000 0.772 195 P CB 0.405 32.191 31.700 0.143 0.000 0.855 196 E N 2.445 122.684 120.200 0.065 0.000 2.241 196 E HA 0.427 4.775 4.350 -0.004 0.000 0.263 196 E C -1.743 174.891 176.600 0.056 0.000 0.882 196 E CA -0.908 55.529 56.400 0.062 0.000 0.769 196 E CB 0.826 30.563 29.700 0.061 0.000 1.185 196 E HN 0.209 nan 8.360 nan 0.000 0.415 197 L N 5.579 126.841 121.223 0.066 0.000 2.307 197 L HA 0.548 4.886 4.340 -0.004 0.000 0.284 197 L C -1.593 175.301 176.870 0.041 0.000 1.023 197 L CA -0.346 54.524 54.840 0.051 0.000 0.810 197 L CB 1.145 43.255 42.059 0.086 0.000 1.231 197 L HN 0.561 nan 8.230 nan 0.000 0.423 198 I N 4.547 125.133 120.570 0.027 0.000 2.389 198 I HA 0.410 4.577 4.170 -0.004 0.000 0.288 198 I C -0.300 175.803 176.117 -0.023 0.000 0.999 198 I CA -0.243 61.082 61.300 0.042 0.000 1.129 198 I CB 1.703 39.789 38.000 0.143 0.000 1.288 198 I HN 0.601 nan 8.210 nan 0.000 0.444 199 E N 5.362 125.540 120.200 -0.037 0.000 2.156 199 E HA 0.178 4.525 4.350 -0.004 0.000 0.279 199 E C 0.609 177.184 176.600 -0.042 0.000 0.965 199 E CA -0.604 55.753 56.400 -0.072 0.000 0.789 199 E CB 1.495 31.153 29.700 -0.070 0.000 1.098 199 E HN 0.630 nan 8.360 nan 0.000 0.397 200 L N 5.770 126.968 121.223 -0.041 0.000 2.012 200 L HA -0.208 4.129 4.340 -0.004 0.000 0.210 200 L C 1.771 178.628 176.870 -0.021 0.000 1.073 200 L CA 2.188 57.017 54.840 -0.018 0.000 0.748 200 L CB -0.724 41.333 42.059 -0.004 0.000 0.891 200 L HN 0.680 nan 8.230 nan 0.000 0.431 201 N N -0.380 118.305 118.700 -0.025 0.000 2.166 201 N HA -0.260 4.478 4.740 -0.004 0.000 0.186 201 N C 1.897 177.399 175.510 -0.015 0.000 1.019 201 N CA 1.587 54.627 53.050 -0.016 0.000 0.856 201 N CB -0.177 38.301 38.487 -0.016 0.000 0.993 201 N HN 0.632 nan 8.380 nan 0.000 0.426 202 E N -0.363 119.825 120.200 -0.020 0.000 2.051 202 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 202 E C 1.750 178.336 176.600 -0.024 0.000 0.991 202 E CA 1.158 57.548 56.400 -0.018 0.000 0.799 202 E CB -0.037 29.652 29.700 -0.018 0.000 0.748 202 E HN 0.160 nan 8.360 nan 0.000 0.449 203 V N 1.667 121.560 119.914 -0.035 0.000 2.287 203 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 203 V C 2.532 178.606 176.094 -0.034 0.000 1.053 203 V CA 1.740 64.008 62.300 -0.054 0.000 1.027 203 V CB -0.491 31.285 31.823 -0.079 0.000 0.646 203 V HN 0.359 nan 8.190 nan 0.000 0.447 204 L N -0.663 120.548 121.223 -0.019 0.000 2.027 204 L HA -0.123 4.214 4.340 -0.004 0.000 0.206 204 L C 2.757 179.636 176.870 0.014 0.000 1.074 204 L CA 1.422 56.262 54.840 0.001 0.000 0.745 204 L CB -0.754 41.305 42.059 0.001 0.000 0.898 204 L HN 0.338 nan 8.230 nan 0.000 0.433 205 E N 0.359 120.562 120.200 0.006 0.000 2.051 205 E HA -0.203 4.145 4.350 -0.004 0.000 0.192 205 E C 1.798 178.407 176.600 0.016 0.000 0.991 205 E CA 1.325 57.732 56.400 0.011 0.000 0.799 205 E CB -0.250 29.453 29.700 0.005 0.000 0.748 205 E HN 0.474 nan 8.360 nan 0.000 0.449 206 D N 0.668 121.071 120.400 0.005 0.000 2.097 206 D HA -0.102 4.536 4.640 -0.004 0.000 0.195 206 D C 2.071 178.384 176.300 0.022 0.000 0.989 206 D CA 0.729 54.731 54.000 0.002 0.000 0.827 206 D CB -0.239 40.547 40.800 -0.023 0.000 0.966 206 D HN 0.129 nan 8.370 nan 0.000 0.456 207 L N -0.226 121.017 121.223 0.033 0.000 2.418 207 L HA 0.111 4.449 4.340 -0.004 0.000 0.218 207 L C 0.243 177.236 176.870 0.206 0.000 1.125 207 L CA 0.171 55.073 54.840 0.103 0.000 0.835 207 L CB 0.064 42.180 42.059 0.095 0.000 0.953 207 L HN 0.024 nan 8.230 nan 0.000 0.454 208 R N 1.062 121.628 120.500 0.110 0.000 3.322 208 R HA -0.140 4.198 4.340 -0.004 0.000 0.266 208 R C -0.529 175.813 176.300 0.071 0.000 1.072 208 R CA 0.811 56.960 56.100 0.081 0.000 0.715 208 R CB -2.380 27.969 30.300 0.081 0.000 1.199 208 R HN 0.539 nan 8.270 nan 0.000 0.421 209 I N -3.504 117.108 120.570 0.070 0.000 3.174 209 I HA 0.660 4.828 4.170 -0.004 0.000 0.313 209 I C 0.494 176.626 176.117 0.024 0.000 1.155 209 I CA -1.013 60.313 61.300 0.043 0.000 0.977 209 I CB 2.421 40.467 38.000 0.077 0.000 1.248 209 I HN 0.067 nan 8.210 nan 0.000 0.453 210 S N 2.795 118.502 115.700 0.013 0.000 2.713 210 S HA 0.413 4.880 4.470 -0.004 0.000 0.283 210 S C 0.862 175.467 174.600 0.009 0.000 1.161 210 S CA -0.861 57.345 58.200 0.010 0.000 0.999 210 S CB 1.745 64.950 63.200 0.008 0.000 1.039 210 S HN 0.890 nan 8.310 nan 0.000 0.548 211 L N 0.262 121.491 121.223 0.010 0.000 2.042 211 L HA -0.131 4.206 4.340 -0.004 0.000 0.210 211 L C 1.646 178.518 176.870 0.004 0.000 1.076 211 L CA 2.019 56.865 54.840 0.009 0.000 0.749 211 L CB -0.745 41.325 42.059 0.019 0.000 0.893 211 L HN 0.750 nan 8.230 nan 0.000 0.432 212 D N 0.063 120.468 120.400 0.008 0.000 2.144 212 D HA -0.191 4.446 4.640 -0.004 0.000 0.199 212 D C 1.757 178.070 176.300 0.021 0.000 0.984 212 D CA 1.174 55.179 54.000 0.009 0.000 0.834 212 D CB -0.113 40.693 40.800 0.010 0.000 0.955 212 D HN 0.398 nan 8.370 nan 0.000 0.465 213 D N 0.213 120.624 120.400 0.019 0.000 2.097 213 D HA -0.124 4.514 4.640 -0.004 0.000 0.195 213 D C 2.185 178.503 176.300 0.030 0.000 0.989 213 D CA 0.306 54.320 54.000 0.023 0.000 0.827 213 D CB -0.360 40.443 40.800 0.005 0.000 0.966 213 D HN 0.126 nan 8.370 nan 0.000 0.456 214 L N 0.982 122.216 121.223 0.018 0.000 2.042 214 L HA -0.123 4.214 4.340 -0.004 0.000 0.210 214 L C 2.174 179.097 176.870 0.089 0.000 1.076 214 L CA 1.276 56.132 54.840 0.027 0.000 0.749 214 L CB -0.442 41.610 42.059 -0.012 0.000 0.893 214 L HN 0.011 nan 8.230 nan 0.000 0.432 215 I N -0.793 119.781 120.570 0.006 0.000 2.315 215 I HA -0.257 3.911 4.170 -0.004 0.000 0.248 215 I C 1.979 178.096 176.117 0.000 0.000 1.117 215 I CA 1.079 62.326 61.300 -0.088 0.000 1.404 215 I CB -0.466 37.452 38.000 -0.138 0.000 1.071 215 I HN 0.256 nan 8.210 nan 0.000 0.419 216 D N 1.019 121.456 120.400 0.062 0.000 2.097 216 D HA -0.129 4.509 4.640 -0.004 0.000 0.195 216 D C 2.260 178.651 176.300 0.151 0.000 0.989 216 D CA 1.346 55.399 54.000 0.089 0.000 0.827 216 D CB -0.171 40.702 40.800 0.122 0.000 0.966 216 D HN 0.285 nan 8.370 nan 0.000 0.456 217 I N 1.079 121.755 120.570 0.177 0.000 2.163 217 I HA -0.293 3.875 4.170 -0.004 0.000 0.243 217 I C 2.444 178.692 176.117 0.218 0.000 1.085 217 I CA 1.180 62.592 61.300 0.186 0.000 1.347 217 I CB -0.224 37.757 38.000 -0.031 0.000 1.044 217 I HN -0.066 nan 8.210 nan 0.000 0.408 218 A N 0.846 123.789 122.820 0.204 0.000 1.908 218 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 218 A C 2.299 179.892 177.584 0.014 0.000 1.181 218 A CA 1.579 53.638 52.037 0.036 0.000 0.627 218 A CB -0.833 18.102 19.000 -0.108 0.000 0.818 218 A HN 0.406 nan 8.150 nan 0.000 0.445 219 I N -1.997 118.584 120.570 0.017 0.000 2.252 219 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 219 I C 2.233 178.324 176.117 -0.044 0.000 1.102 219 I CA 1.149 62.445 61.300 -0.007 0.000 1.385 219 I CB -0.332 37.654 38.000 -0.023 0.000 1.064 219 I HN 0.292 nan 8.210 nan 0.000 0.414 220 F N 0.633 120.565 119.950 -0.031 0.000 2.095 220 F HA -0.257 4.266 4.527 -0.008 0.000 0.298 220 F C 2.562 178.339 175.800 -0.037 0.000 1.104 220 F CA 1.757 59.724 58.000 -0.055 0.000 1.232 220 F CB -0.548 38.401 39.000 -0.084 0.000 0.987 220 F HN -0.036 nan 8.300 nan 0.000 0.475 221 M N -0.915 118.790 119.600 0.175 0.000 2.175 221 M HA 0.097 4.575 4.480 -0.004 0.000 0.264 221 M C 0.686 177.017 176.300 0.052 0.000 1.063 221 M CA 1.321 56.674 55.300 0.089 0.000 1.119 221 M CB -0.562 32.077 32.600 0.065 0.000 1.377 221 M HN 0.181 nan 8.290 nan 0.000 0.415 222 G N 1.107 109.930 108.800 0.038 0.000 3.326 222 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.681 222 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.681 222 G C -0.435 174.476 174.900 0.019 0.000 1.255 222 G CA -0.442 44.677 45.100 0.032 0.000 0.976 222 G HN 0.339 nan 8.290 nan 0.000 0.563 223 T N -0.940 113.652 114.554 0.062 0.000 2.922 223 T HA 0.652 5.000 4.350 -0.004 0.000 0.281 223 T C 0.815 175.509 174.700 -0.010 0.000 1.005 223 T CA 0.177 62.325 62.100 0.081 0.000 0.982 223 T CB 1.808 70.853 68.868 0.296 0.000 1.158 223 T HN 0.184 nan 8.240 nan 0.000 0.566 224 D N -0.460 119.839 120.400 -0.168 0.000 2.263 224 D HA -0.028 4.609 4.640 -0.004 0.000 0.208 224 D C 1.141 177.195 176.300 -0.411 0.000 0.971 224 D CA 1.252 55.036 54.000 -0.361 0.000 0.867 224 D CB -0.160 40.297 40.800 -0.571 0.000 0.929 224 D HN 0.614 nan 8.370 nan 0.000 0.492 225 Y N 0.202 120.555 120.300 0.088 0.000 2.511 225 Y HA 0.092 4.638 4.550 -0.007 0.000 0.279 225 Y C 0.381 176.341 175.900 0.101 0.000 1.157 225 Y CA 0.086 58.231 58.100 0.075 0.000 1.300 225 Y CB -0.227 38.273 38.460 0.066 0.000 1.052 225 Y HN 0.015 nan 8.280 nan 0.000 0.529 226 N N -1.652 117.152 118.700 0.173 0.000 2.732 226 N HA 0.181 4.918 4.740 -0.004 0.000 0.230 226 N C -3.417 172.136 175.510 0.073 0.000 1.487 226 N CA -1.414 51.718 53.050 0.136 0.000 0.765 226 N CB 0.797 39.373 38.487 0.149 0.000 1.384 226 N HN -0.271 nan 8.380 nan 0.000 0.530 227 P HA 0.131 nan 4.420 nan 0.000 0.264 227 P C 1.166 178.480 177.300 0.024 0.000 1.183 227 P CA 1.459 64.569 63.100 0.017 0.000 0.763 227 P CB 0.983 32.683 31.700 0.001 0.000 0.807 228 G N 1.843 110.655 108.800 0.020 0.000 2.268 228 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.240 228 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.240 228 G C 0.675 175.594 174.900 0.032 0.000 1.010 228 G CA 0.258 45.372 45.100 0.024 0.000 0.618 228 G HN 0.965 nan 8.290 nan 0.000 0.516 229 G N -1.271 107.550 108.800 0.035 0.000 2.566 229 G HA2 0.007 3.964 3.960 -0.004 0.000 0.280 229 G HA3 0.007 3.964 3.960 -0.004 0.000 0.280 229 G C 0.202 175.121 174.900 0.033 0.000 1.225 229 G CA 0.844 45.967 45.100 0.039 0.000 0.966 229 G HN 1.578 nan 8.290 nan 0.000 0.560 230 V N 2.717 122.671 119.914 0.066 0.000 2.350 230 V HA 0.375 4.493 4.120 -0.004 0.000 0.276 230 V C 0.384 176.526 176.094 0.079 0.000 1.028 230 V CA -0.925 61.419 62.300 0.072 0.000 0.860 230 V CB 1.448 33.360 31.823 0.150 0.000 0.990 230 V HN 0.627 nan 8.190 nan 0.000 0.453 231 K N 3.886 124.311 120.400 0.042 0.000 2.419 231 K HA -0.145 4.172 4.320 -0.004 0.000 0.258 231 K C 1.281 177.899 176.600 0.030 0.000 1.089 231 K CA 1.128 57.433 56.287 0.030 0.000 1.180 231 K CB -0.876 31.634 32.500 0.017 0.000 0.778 231 K HN 1.340 nan 8.250 nan 0.000 0.492 232 G N 2.780 111.594 108.800 0.023 0.000 2.305 232 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.287 232 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.287 232 G C -0.019 174.882 174.900 0.001 0.000 1.036 232 G CA 0.201 45.308 45.100 0.013 0.000 0.887 232 G HN 0.596 nan 8.290 nan 0.000 0.505 233 I N 0.459 121.036 120.570 0.012 0.000 2.468 233 I HA 0.538 4.705 4.170 -0.004 0.000 0.284 233 I C 0.966 177.068 176.117 -0.024 0.000 1.038 233 I CA -0.439 60.843 61.300 -0.030 0.000 1.083 233 I CB 1.655 39.634 38.000 -0.034 0.000 1.223 233 I HN 0.187 nan 8.210 nan 0.000 0.443 234 G N 3.294 112.061 108.800 -0.056 0.000 2.583 234 G HA2 0.230 4.188 3.960 -0.004 0.000 0.280 234 G HA3 0.230 4.188 3.960 -0.004 0.000 0.280 234 G C 0.291 175.115 174.900 -0.127 0.000 1.376 234 G CA -0.283 44.788 45.100 -0.049 0.000 1.043 234 G HN 0.524 nan 8.290 nan 0.000 0.538 235 F N 0.307 120.015 119.950 -0.404 0.000 2.069 235 F HA -0.049 4.470 4.527 -0.012 0.000 0.298 235 F C 2.756 178.318 175.800 -0.396 0.000 1.113 235 F CA 2.089 59.762 58.000 -0.546 0.000 1.214 235 F CB 0.021 38.198 39.000 -1.371 0.000 0.978 235 F HN 0.333 nan 8.300 nan 0.000 0.474 236 K N -0.323 120.023 120.400 -0.089 0.000 2.032 236 K HA -0.260 4.058 4.320 -0.004 0.000 0.209 236 K C 2.256 178.816 176.600 -0.067 0.000 1.048 236 K CA 1.773 58.078 56.287 0.030 0.000 0.927 236 K CB -0.333 32.211 32.500 0.072 0.000 0.712 236 K HN 0.105 nan 8.250 nan 0.000 0.441 237 R N 1.152 121.566 120.500 -0.143 0.000 2.075 237 R HA -0.063 4.274 4.340 -0.004 0.000 0.232 237 R C 1.967 178.034 176.300 -0.387 0.000 1.126 237 R CA 1.691 57.664 56.100 -0.211 0.000 0.963 237 R CB -0.614 29.570 30.300 -0.195 0.000 0.858 237 R HN 0.196 nan 8.270 nan 0.000 0.435 238 A N -0.426 122.092 122.820 -0.503 0.000 1.877 238 A HA -0.192 4.126 4.320 -0.004 0.000 0.216 238 A C 2.163 179.443 177.584 -0.507 0.000 1.186 238 A CA 1.500 53.067 52.037 -0.783 0.000 0.620 238 A CB -1.082 17.595 19.000 -0.538 0.000 0.822 238 A HN 0.579 nan 8.150 nan 0.000 0.443 239 Y N 0.662 120.620 120.300 -0.570 0.000 2.207 239 Y HA -0.210 4.333 4.550 -0.011 0.000 0.287 239 Y C 2.292 178.030 175.900 -0.270 0.000 1.156 239 Y CA 2.150 59.975 58.100 -0.459 0.000 1.182 239 Y CB -0.296 37.859 38.460 -0.508 0.000 0.979 239 Y HN 0.556 nan 8.280 nan 0.000 0.521 240 E N -0.009 120.044 120.200 -0.246 0.000 2.051 240 E HA -0.214 4.134 4.350 -0.004 0.000 0.192 240 E C 2.126 178.558 176.600 -0.280 0.000 0.991 240 E CA 1.691 57.946 56.400 -0.242 0.000 0.799 240 E CB -0.367 29.245 29.700 -0.146 0.000 0.748 240 E HN 0.584 nan 8.360 nan 0.000 0.449 241 L N 0.285 121.321 121.223 -0.312 0.000 2.083 241 L HA -0.162 4.176 4.340 -0.004 0.000 0.209 241 L C 2.542 179.301 176.870 -0.184 0.000 1.083 241 L CA 0.543 55.231 54.840 -0.253 0.000 0.752 241 L CB -0.288 41.552 42.059 -0.365 0.000 0.899 241 L HN 0.123 nan 8.230 nan 0.000 0.433 242 V N -0.354 119.424 119.914 -0.227 0.000 2.307 242 V HA -0.215 3.902 4.120 -0.004 0.000 0.245 242 V C 2.678 178.639 176.094 -0.222 0.000 1.045 242 V CA 1.501 63.701 62.300 -0.168 0.000 1.024 242 V CB -0.480 31.237 31.823 -0.176 0.000 0.651 242 V HN 0.411 nan 8.190 nan 0.000 0.449 243 R N -0.088 120.188 120.500 -0.374 0.000 2.152 243 R HA -0.047 4.291 4.340 -0.004 0.000 0.232 243 R C 2.284 178.468 176.300 -0.194 0.000 1.117 243 R CA 1.258 57.158 56.100 -0.333 0.000 0.981 243 R CB -0.992 29.024 30.300 -0.474 0.000 0.870 243 R HN 0.448 nan 8.270 nan 0.000 0.451 244 S N -0.672 114.926 115.700 -0.170 0.000 2.527 244 S HA 0.099 4.567 4.470 -0.004 0.000 0.222 244 S C 1.118 175.671 174.600 -0.078 0.000 0.985 244 S CA 0.720 58.853 58.200 -0.110 0.000 0.921 244 S CB 0.302 63.441 63.200 -0.102 0.000 0.772 244 S HN 0.630 nan 8.310 nan 0.000 0.529 245 G N 1.033 109.787 108.800 -0.077 0.000 2.147 245 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.244 245 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.244 245 G C 0.559 175.445 174.900 -0.023 0.000 1.005 245 G CA 0.438 45.512 45.100 -0.044 0.000 0.713 245 G HN 1.025 nan 8.290 nan 0.000 0.515 246 V N -4.038 115.862 119.914 -0.023 0.000 3.380 246 V HA 0.753 4.870 4.120 -0.004 0.000 0.307 246 V C 2.103 178.217 176.094 0.034 0.000 1.434 246 V CA 0.999 63.297 62.300 -0.004 0.000 1.075 246 V CB 0.004 31.816 31.823 -0.018 0.000 0.954 246 V HN 1.126 nan 8.190 nan 0.000 0.444 247 A N 1.866 124.724 122.820 0.064 0.000 1.877 247 A HA -0.121 4.196 4.320 -0.004 0.000 0.216 247 A C 2.209 179.819 177.584 0.042 0.000 1.186 247 A CA 2.207 54.350 52.037 0.176 0.000 0.620 247 A CB -0.464 18.676 19.000 0.233 0.000 0.822 247 A HN 0.556 nan 8.150 nan 0.000 0.443 248 K N -0.232 120.193 120.400 0.041 0.000 2.152 248 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 248 K C 1.486 178.079 176.600 -0.013 0.000 1.048 248 K CA 1.450 57.771 56.287 0.057 0.000 0.933 248 K CB -0.181 32.401 32.500 0.138 0.000 0.721 248 K HN 0.435 nan 8.250 nan 0.000 0.447 249 D N 0.296 120.691 120.400 -0.008 0.000 2.103 249 D HA -0.098 4.539 4.640 -0.004 0.000 0.199 249 D C 2.019 178.279 176.300 -0.067 0.000 0.978 249 D CA 0.965 54.953 54.000 -0.020 0.000 0.829 249 D CB -0.061 40.737 40.800 -0.004 0.000 0.981 249 D HN -0.075 nan 8.370 nan 0.000 0.464 250 V N 1.346 121.227 119.914 -0.055 0.000 2.295 250 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 250 V C 2.505 178.465 176.094 -0.223 0.000 1.049 250 V CA 1.073 63.342 62.300 -0.052 0.000 1.024 250 V CB -0.331 31.567 31.823 0.124 0.000 0.648 250 V HN 0.156 nan 8.190 nan 0.000 0.447 251 L N 0.084 121.027 121.223 -0.467 0.000 2.083 251 L HA -0.132 4.206 4.340 -0.004 0.000 0.209 251 L C 2.375 178.804 176.870 -0.734 0.000 1.083 251 L CA 1.745 56.056 54.840 -0.883 0.000 0.752 251 L CB -1.221 39.886 42.059 -1.586 0.000 0.899 251 L HN 0.339 nan 8.230 nan 0.000 0.433 252 K N 0.078 120.211 120.400 -0.445 0.000 2.147 252 K HA -0.220 4.098 4.320 -0.004 0.000 0.205 252 K C 2.169 178.705 176.600 -0.106 0.000 1.049 252 K CA 1.317 57.538 56.287 -0.110 0.000 0.936 252 K CB 0.124 32.647 32.500 0.040 0.000 0.722 252 K HN 0.295 nan 8.250 nan 0.000 0.446 253 K N 0.308 120.631 120.400 -0.128 0.000 2.044 253 K HA -0.083 4.235 4.320 -0.004 0.000 0.204 253 K C 1.552 178.086 176.600 -0.110 0.000 1.049 253 K CA 1.054 57.286 56.287 -0.093 0.000 0.945 253 K CB 0.138 32.597 32.500 -0.068 0.000 0.724 253 K HN 0.023 nan 8.250 nan 0.000 0.440 254 E N 0.453 120.564 120.200 -0.148 0.000 2.230 254 E HA 0.013 4.360 4.350 -0.004 0.000 0.192 254 E C 0.043 176.551 176.600 -0.154 0.000 0.987 254 E CA 0.380 56.700 56.400 -0.135 0.000 0.841 254 E CB 0.576 30.203 29.700 -0.121 0.000 0.783 254 E HN 0.056 nan 8.360 nan 0.000 0.481 255 V N 2.312 122.105 119.914 -0.202 0.000 2.350 255 V HA 0.153 4.270 4.120 -0.004 0.000 0.285 255 V C 0.086 176.097 176.094 -0.137 0.000 1.014 255 V CA -0.716 61.490 62.300 -0.157 0.000 0.831 255 V CB 1.687 33.412 31.823 -0.162 0.000 1.000 255 V HN 0.006 nan 8.190 nan 0.000 0.433 256 E N 3.748 123.794 120.200 -0.258 0.000 2.373 256 E HA 0.196 4.544 4.350 -0.004 0.000 0.267 256 E C -0.405 175.905 176.600 -0.483 0.000 1.032 256 E CA -0.096 56.002 56.400 -0.505 0.000 0.889 256 E CB 0.308 29.480 29.700 -0.879 0.000 0.984 256 E HN 0.674 nan 8.360 nan 0.000 0.425 257 Y N 0.776 121.113 120.300 0.061 0.000 4.490 257 Y HA -0.334 4.213 4.550 -0.005 0.000 0.233 257 Y C 0.444 176.396 175.900 0.087 0.000 1.101 257 Y CA 0.685 58.815 58.100 0.051 0.000 2.010 257 Y CB -3.012 35.468 38.460 0.034 0.000 1.622 257 Y HN 0.673 nan 8.280 nan 0.000 0.675 258 Y N 1.797 122.123 120.300 0.043 0.000 2.081 258 Y HA -0.266 4.280 4.550 -0.006 0.000 0.280 258 Y C 2.007 177.920 175.900 0.023 0.000 1.163 258 Y CA 2.303 60.408 58.100 0.008 0.000 1.135 258 Y CB -0.391 38.038 38.460 -0.051 0.000 0.970 258 Y HN 0.300 nan 8.280 nan 0.000 0.498 259 D N -0.123 120.189 120.400 -0.147 0.000 2.178 259 D HA -0.136 4.502 4.640 -0.004 0.000 0.201 259 D C 1.921 178.141 176.300 -0.133 0.000 0.980 259 D CA 1.546 55.395 54.000 -0.252 0.000 0.842 259 D CB -0.089 40.630 40.800 -0.135 0.000 0.948 259 D HN 0.476 nan 8.370 nan 0.000 0.472 260 E N 0.403 120.585 120.200 -0.031 0.000 2.072 260 E HA -0.018 4.330 4.350 -0.004 0.000 0.190 260 E C 2.296 178.841 176.600 -0.091 0.000 0.982 260 E CA 0.272 56.645 56.400 -0.044 0.000 0.803 260 E CB -0.180 29.523 29.700 0.005 0.000 0.755 260 E HN 0.348 nan 8.360 nan 0.000 0.453 261 I N 0.671 121.229 120.570 -0.020 0.000 2.315 261 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 261 I C 2.063 178.187 176.117 0.013 0.000 1.117 261 I CA 1.032 62.319 61.300 -0.022 0.000 1.404 261 I CB -0.222 37.886 38.000 0.179 0.000 1.071 261 I HN 0.069 nan 8.210 nan 0.000 0.419 262 K N 0.587 120.978 120.400 -0.016 0.000 2.057 262 K HA -0.212 4.106 4.320 -0.004 0.000 0.207 262 K C 2.271 178.861 176.600 -0.016 0.000 1.049 262 K CA 1.316 57.597 56.287 -0.010 0.000 0.931 262 K CB -0.153 32.216 32.500 -0.218 0.000 0.714 262 K HN 0.087 nan 8.250 nan 0.000 0.440 263 R N 1.085 121.533 120.500 -0.088 0.000 2.120 263 R HA -0.040 4.298 4.340 -0.004 0.000 0.234 263 R C 2.024 178.253 176.300 -0.119 0.000 1.123 263 R CA 0.871 56.919 56.100 -0.087 0.000 0.975 263 R CB -0.186 30.057 30.300 -0.095 0.000 0.866 263 R HN 0.133 nan 8.270 nan 0.000 0.446 264 I N -0.386 120.040 120.570 -0.239 0.000 2.163 264 I HA -0.291 3.876 4.170 -0.004 0.000 0.243 264 I C 1.333 177.242 176.117 -0.346 0.000 1.085 264 I CA 1.393 62.451 61.300 -0.404 0.000 1.347 264 I CB -0.111 37.386 38.000 -0.837 0.000 1.044 264 I HN 0.149 nan 8.210 nan 0.000 0.408 265 F N 0.298 120.137 119.950 -0.186 0.000 2.234 265 F HA -0.087 4.438 4.527 -0.003 0.000 0.296 265 F C 2.326 178.077 175.800 -0.081 0.000 1.089 265 F CA 0.880 58.684 58.000 -0.326 0.000 1.343 265 F CB -0.402 38.347 39.000 -0.419 0.000 1.040 265 F HN -0.156 nan 8.300 nan 0.000 0.498 266 K N 0.495 120.961 120.400 0.111 0.000 2.116 266 K HA 0.009 4.327 4.320 -0.004 0.000 0.203 266 K C 0.222 176.866 176.600 0.074 0.000 1.052 266 K CA 0.923 57.261 56.287 0.086 0.000 0.952 266 K CB -0.377 32.145 32.500 0.038 0.000 0.729 266 K HN 0.307 nan 8.250 nan 0.000 0.446 267 E N 1.271 121.492 120.200 0.036 0.000 3.786 267 E HA 0.167 4.514 4.350 -0.004 0.000 0.215 267 E C -2.469 174.129 176.600 -0.004 0.000 1.188 267 E CA -1.550 54.857 56.400 0.013 0.000 1.248 267 E CB 1.126 30.818 29.700 -0.014 0.000 1.260 267 E HN 0.120 nan 8.360 nan 0.000 0.426 268 P HA 0.028 nan 4.420 nan 0.000 0.276 268 P C -0.464 176.797 177.300 -0.065 0.000 1.252 268 P CA -0.480 62.620 63.100 -0.001 0.000 0.802 268 P CB 1.124 32.867 31.700 0.072 0.000 1.035 269 K N 0.786 121.141 120.400 -0.075 0.000 2.297 269 K HA 0.384 4.701 4.320 -0.004 0.000 0.286 269 K C -0.725 175.795 176.600 -0.133 0.000 1.053 269 K CA -0.516 55.715 56.287 -0.093 0.000 0.940 269 K CB 0.505 32.968 32.500 -0.060 0.000 1.019 269 K HN 0.260 nan 8.250 nan 0.000 0.475 270 V N 2.453 122.239 119.914 -0.212 0.000 3.141 270 V HA 0.611 4.728 4.120 -0.004 0.000 0.312 270 V C -1.195 174.788 176.094 -0.184 0.000 1.157 270 V CA -0.378 61.739 62.300 -0.305 0.000 1.041 270 V CB 2.397 33.710 31.823 -0.850 0.000 1.071 270 V HN 0.965 nan 8.190 nan 0.000 0.441 271 T N 0.327 114.858 114.554 -0.038 0.000 2.903 271 T HA 0.476 4.824 4.350 -0.004 0.000 0.299 271 T C -0.645 174.212 174.700 0.263 0.000 1.093 271 T CA -0.371 61.784 62.100 0.090 0.000 1.002 271 T CB 1.766 70.710 68.868 0.125 0.000 1.127 271 T HN 0.802 nan 8.240 nan 0.000 0.488 272 D N 1.829 122.295 120.400 0.110 0.000 2.433 272 D HA 0.112 4.749 4.640 -0.004 0.000 0.211 272 D C 0.023 176.097 176.300 -0.377 0.000 1.114 272 D CA -0.068 53.885 54.000 -0.079 0.000 0.837 272 D CB 0.347 41.129 40.800 -0.029 0.000 0.984 272 D HN 0.343 nan 8.370 nan 0.000 0.505 273 N N 1.609 120.238 118.700 -0.119 0.000 2.508 273 N HA 0.069 4.807 4.740 -0.004 0.000 0.253 273 N C -1.297 174.231 175.510 0.030 0.000 1.145 273 N CA 0.024 53.020 53.050 -0.091 0.000 0.973 273 N CB -0.545 37.943 38.487 0.002 0.000 1.305 273 N HN 0.059 nan 8.380 nan 0.000 0.506 274 Y N -1.161 119.161 120.300 0.038 0.000 2.732 274 Y HA 0.495 5.042 4.550 -0.006 0.000 0.342 274 Y C -1.174 174.736 175.900 0.017 0.000 1.203 274 Y CA -1.369 56.748 58.100 0.029 0.000 1.092 274 Y CB 0.284 38.779 38.460 0.058 0.000 1.345 274 Y HN 0.061 nan 8.280 nan 0.000 0.458 275 S N 0.538 116.412 115.700 0.289 0.000 2.526 275 S HA 0.658 5.126 4.470 -0.004 0.000 0.293 275 S C -0.689 174.026 174.600 0.191 0.000 1.092 275 S CA -0.663 57.648 58.200 0.185 0.000 0.980 275 S CB 1.192 64.433 63.200 0.069 0.000 1.048 275 S HN 0.710 nan 8.310 nan 0.000 0.483 276 L N 2.834 124.152 121.223 0.157 0.000 2.607 276 L HA 0.377 4.715 4.340 -0.004 0.000 0.228 276 L C 0.961 177.871 176.870 0.067 0.000 1.123 276 L CA 0.338 55.242 54.840 0.107 0.000 0.890 276 L CB 0.036 42.155 42.059 0.099 0.000 1.103 276 L HN 0.451 nan 8.230 nan 0.000 0.468 277 S N 0.526 116.258 115.700 0.055 0.000 2.549 277 S HA 0.334 4.802 4.470 -0.004 0.000 0.283 277 S C 0.144 174.758 174.600 0.023 0.000 1.320 277 S CA -0.214 58.003 58.200 0.029 0.000 1.058 277 S CB 0.432 63.642 63.200 0.017 0.000 0.882 277 S HN 0.086 nan 8.310 nan 0.000 0.498 278 L N 3.336 124.566 121.223 0.011 0.000 2.360 278 L HA 0.524 4.861 4.340 -0.004 0.000 0.271 278 L C 0.331 177.190 176.870 -0.018 0.000 1.057 278 L CA -0.474 54.368 54.840 0.005 0.000 0.803 278 L CB 0.936 42.994 42.059 -0.001 0.000 1.207 278 L HN 0.458 nan 8.230 nan 0.000 0.445 279 K N 1.993 122.379 120.400 -0.024 0.000 2.375 279 K HA 0.509 4.827 4.320 -0.004 0.000 0.249 279 K C -1.086 175.473 176.600 -0.068 0.000 0.942 279 K CA -0.922 55.340 56.287 -0.041 0.000 0.806 279 K CB 2.373 34.858 32.500 -0.026 0.000 1.227 279 K HN 0.401 nan 8.250 nan 0.000 0.430 280 L N 4.181 125.340 121.223 -0.106 0.000 2.525 280 L HA 0.077 4.415 4.340 -0.004 0.000 0.278 280 L C -1.815 175.031 176.870 -0.041 0.000 1.218 280 L CA -1.347 53.383 54.840 -0.183 0.000 0.878 280 L CB 0.044 41.959 42.059 -0.240 0.000 1.127 280 L HN 0.344 nan 8.230 nan 0.000 0.492 281 P HA 0.024 nan 4.420 nan 0.000 0.275 281 P C -0.986 176.391 177.300 0.130 0.000 1.227 281 P CA -0.430 62.721 63.100 0.085 0.000 0.781 281 P CB 0.839 32.608 31.700 0.116 0.000 0.906 282 D N 2.801 123.231 120.400 0.050 0.000 2.470 282 D HA 0.034 4.672 4.640 -0.004 0.000 0.226 282 D C 1.073 177.386 176.300 0.022 0.000 1.196 282 D CA -0.098 53.922 54.000 0.033 0.000 0.979 282 D CB 0.168 40.958 40.800 -0.017 0.000 1.059 282 D HN 0.157 nan 8.370 nan 0.000 0.515 283 K N 2.068 122.498 120.400 0.051 0.000 2.044 283 K HA -0.222 4.096 4.320 -0.004 0.000 0.210 283 K C 1.384 177.984 176.600 0.001 0.000 1.049 283 K CA 1.414 57.717 56.287 0.026 0.000 0.927 283 K CB 0.154 32.657 32.500 0.004 0.000 0.713 283 K HN 0.323 nan 8.250 nan 0.000 0.443 284 E N 0.066 120.271 120.200 0.007 0.000 2.077 284 E HA -0.122 4.226 4.350 -0.004 0.000 0.193 284 E C 2.106 178.709 176.600 0.006 0.000 0.989 284 E CA 1.350 57.759 56.400 0.015 0.000 0.800 284 E CB -0.443 29.269 29.700 0.020 0.000 0.746 284 E HN 0.480 nan 8.360 nan 0.000 0.452 285 G N 0.318 109.111 108.800 -0.011 0.000 2.422 285 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.218 285 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.218 285 G C 1.613 176.474 174.900 -0.065 0.000 1.140 285 G CA 0.494 45.580 45.100 -0.024 0.000 0.775 285 G HN 0.165 nan 8.290 nan 0.000 0.545 286 I N 0.222 120.730 120.570 -0.103 0.000 2.202 286 I HA -0.096 4.072 4.170 -0.004 0.000 0.242 286 I C 2.597 178.611 176.117 -0.171 0.000 1.091 286 I CA 0.758 61.957 61.300 -0.168 0.000 1.368 286 I CB -0.124 37.781 38.000 -0.159 0.000 1.058 286 I HN 0.115 nan 8.210 nan 0.000 0.410 287 I N 0.735 121.242 120.570 -0.106 0.000 2.286 287 I HA -0.321 3.846 4.170 -0.004 0.000 0.248 287 I C 2.613 178.711 176.117 -0.030 0.000 1.115 287 I CA 1.399 62.657 61.300 -0.070 0.000 1.392 287 I CB -0.240 37.777 38.000 0.028 0.000 1.065 287 I HN 0.179 nan 8.210 nan 0.000 0.418 288 K N 0.691 121.092 120.400 0.003 0.000 2.002 288 K HA -0.256 4.061 4.320 -0.004 0.000 0.209 288 K C 2.268 178.873 176.600 0.009 0.000 1.048 288 K CA 1.799 58.100 56.287 0.024 0.000 0.930 288 K CB -0.318 32.214 32.500 0.053 0.000 0.714 288 K HN 0.139 nan 8.250 nan 0.000 0.438 289 F N 1.185 121.050 119.950 -0.142 0.000 2.075 289 F HA -0.187 4.337 4.527 -0.004 0.000 0.297 289 F C 1.761 177.383 175.800 -0.295 0.000 1.113 289 F CA 1.170 59.055 58.000 -0.193 0.000 1.218 289 F CB -0.369 38.490 39.000 -0.236 0.000 0.984 289 F HN 0.014 nan 8.300 nan 0.000 0.472 290 L N -0.344 120.587 121.223 -0.487 0.000 1.988 290 L HA -0.125 4.212 4.340 -0.004 0.000 0.207 290 L C 2.428 179.074 176.870 -0.373 0.000 1.071 290 L CA 1.426 55.788 54.840 -0.796 0.000 0.744 290 L CB -1.347 40.120 42.059 -0.987 0.000 0.893 290 L HN 0.054 nan 8.230 nan 0.000 0.433 291 V N -0.629 119.190 119.914 -0.159 0.000 2.256 291 V HA -0.183 3.934 4.120 -0.004 0.000 0.240 291 V C 2.175 178.270 176.094 0.002 0.000 1.036 291 V CA 1.494 63.810 62.300 0.027 0.000 1.008 291 V CB -0.535 31.368 31.823 0.133 0.000 0.648 291 V HN 0.306 nan 8.190 nan 0.000 0.453 292 D N 0.412 120.801 120.400 -0.019 0.000 2.087 292 D HA -0.169 4.469 4.640 -0.004 0.000 0.192 292 D C 2.181 178.448 176.300 -0.055 0.000 0.993 292 D CA 1.695 55.682 54.000 -0.021 0.000 0.828 292 D CB -0.208 40.587 40.800 -0.008 0.000 0.968 292 D HN 0.543 nan 8.370 nan 0.000 0.448 293 E N -0.519 119.610 120.200 -0.118 0.000 2.385 293 E HA 0.092 4.440 4.350 -0.004 0.000 0.194 293 E C 0.779 177.259 176.600 -0.201 0.000 1.013 293 E CA 0.208 56.518 56.400 -0.150 0.000 0.866 293 E CB 0.298 29.905 29.700 -0.155 0.000 0.832 293 E HN 0.156 nan 8.360 nan 0.000 0.500 294 N N 0.604 119.165 118.700 -0.231 0.000 2.194 294 N HA -0.004 4.734 4.740 -0.004 0.000 0.231 294 N C -0.851 174.733 175.510 0.123 0.000 1.247 294 N CA 0.206 53.190 53.050 -0.110 0.000 0.884 294 N CB 0.978 39.284 38.487 -0.303 0.000 1.146 294 N HN -0.017 nan 8.380 nan 0.000 0.516 295 D N 0.515 120.965 120.400 0.082 0.000 2.837 295 D HA -0.199 4.439 4.640 -0.004 0.000 0.230 295 D C -0.287 176.126 176.300 0.188 0.000 1.152 295 D CA 0.867 54.933 54.000 0.110 0.000 0.736 295 D CB -1.521 39.309 40.800 0.050 0.000 1.084 295 D HN 0.178 nan 8.370 nan 0.000 0.429 296 F N 1.190 121.111 119.950 -0.048 0.000 2.403 296 F HA 0.132 4.656 4.527 -0.005 0.000 0.320 296 F C 1.661 177.476 175.800 0.024 0.000 1.176 296 F CA -0.774 57.217 58.000 -0.014 0.000 1.206 296 F CB 0.339 39.303 39.000 -0.060 0.000 1.235 296 F HN -0.179 nan 8.300 nan 0.000 0.565 297 N N 1.726 120.534 118.700 0.180 0.000 2.452 297 N HA -0.110 4.628 4.740 -0.004 0.000 0.266 297 N C 0.886 176.515 175.510 0.199 0.000 1.175 297 N CA -0.007 53.136 53.050 0.156 0.000 0.945 297 N CB 0.272 38.820 38.487 0.102 0.000 1.063 297 N HN 0.695 nan 8.380 nan 0.000 0.472 298 Y N 5.135 125.490 120.300 0.091 0.000 2.081 298 Y HA -0.304 4.244 4.550 -0.004 0.000 0.280 298 Y C 1.491 177.451 175.900 0.101 0.000 1.163 298 Y CA 2.061 60.208 58.100 0.078 0.000 1.135 298 Y CB -0.105 38.383 38.460 0.047 0.000 0.970 298 Y HN 0.600 nan 8.280 nan 0.000 0.498 299 D N -0.174 120.318 120.400 0.153 0.000 2.103 299 D HA -0.243 4.394 4.640 -0.004 0.000 0.190 299 D C 2.356 178.685 176.300 0.049 0.000 0.997 299 D CA 1.954 56.002 54.000 0.080 0.000 0.833 299 D CB -0.492 40.391 40.800 0.137 0.000 0.961 299 D HN 0.338 nan 8.370 nan 0.000 0.447 300 R N 0.303 120.888 120.500 0.141 0.000 2.091 300 R HA -0.115 4.223 4.340 -0.004 0.000 0.238 300 R C 2.230 178.771 176.300 0.402 0.000 1.136 300 R CA 1.078 57.348 56.100 0.283 0.000 0.959 300 R CB -0.268 30.200 30.300 0.279 0.000 0.856 300 R HN 0.049 nan 8.270 nan 0.000 0.437 301 V N 1.336 121.398 119.914 0.246 0.000 2.295 301 V HA -0.257 3.860 4.120 -0.004 0.000 0.246 301 V C 2.321 178.468 176.094 0.088 0.000 1.049 301 V CA 2.145 64.555 62.300 0.182 0.000 1.024 301 V CB -0.561 31.236 31.823 -0.043 0.000 0.648 301 V HN 0.358 nan 8.190 nan 0.000 0.447 302 K N 1.618 121.910 120.400 -0.181 0.000 2.032 302 K HA -0.258 4.060 4.320 -0.004 0.000 0.209 302 K C 2.131 178.708 176.600 -0.038 0.000 1.048 302 K CA 2.343 58.485 56.287 -0.243 0.000 0.927 302 K CB -0.476 31.697 32.500 -0.544 0.000 0.712 302 K HN 0.445 nan 8.250 nan 0.000 0.441 303 K N -0.636 119.770 120.400 0.011 0.000 2.097 303 K HA -0.192 4.126 4.320 -0.004 0.000 0.206 303 K C 1.990 178.584 176.600 -0.009 0.000 1.049 303 K CA 1.689 57.976 56.287 -0.001 0.000 0.933 303 K CB -0.252 32.242 32.500 -0.009 0.000 0.717 303 K HN 0.373 nan 8.250 nan 0.000 0.442 304 H N -0.131 119.018 119.070 0.133 0.000 2.395 304 H HA -0.065 4.489 4.556 -0.004 0.000 0.299 304 H C 2.205 177.605 175.328 0.121 0.000 1.070 304 H CA 1.782 57.910 56.048 0.134 0.000 1.356 304 H CB 0.148 30.037 29.762 0.211 0.000 1.401 304 H HN 0.294 nan 8.280 nan 0.000 0.524 305 V N -0.800 119.294 119.914 0.301 0.000 2.667 305 V HA -0.112 4.006 4.120 -0.004 0.000 0.252 305 V C 1.631 177.809 176.094 0.141 0.000 1.065 305 V CA 1.765 64.201 62.300 0.227 0.000 1.083 305 V CB -0.191 31.730 31.823 0.164 0.000 0.692 305 V HN 0.073 nan 8.190 nan 0.000 0.468 306 D N 0.820 121.269 120.400 0.081 0.000 2.123 306 D HA -0.109 4.528 4.640 -0.004 0.000 0.200 306 D C 2.122 178.466 176.300 0.074 0.000 0.976 306 D CA 1.802 55.829 54.000 0.044 0.000 0.831 306 D CB -0.210 40.589 40.800 -0.002 0.000 0.974 306 D HN 0.564 nan 8.370 nan 0.000 0.469 307 K N 0.447 120.868 120.400 0.035 0.000 2.025 307 K HA -0.137 4.181 4.320 -0.004 0.000 0.207 307 K C 2.150 178.783 176.600 0.054 0.000 1.049 307 K CA 0.643 56.940 56.287 0.016 0.000 0.933 307 K CB -0.244 32.218 32.500 -0.064 0.000 0.714 307 K HN 0.040 nan 8.250 nan 0.000 0.438 308 L N 0.945 122.208 121.223 0.066 0.000 2.012 308 L HA -0.215 4.122 4.340 -0.004 0.000 0.210 308 L C 2.253 179.179 176.870 0.092 0.000 1.073 308 L CA 1.832 56.709 54.840 0.061 0.000 0.748 308 L CB -0.958 41.136 42.059 0.058 0.000 0.891 308 L HN 0.279 nan 8.230 nan 0.000 0.431 309 Y N 0.600 120.909 120.300 0.015 0.000 2.097 309 Y HA -0.311 4.237 4.550 -0.003 0.000 0.282 309 Y C 2.505 178.409 175.900 0.007 0.000 1.152 309 Y CA 2.264 60.371 58.100 0.012 0.000 1.136 309 Y CB -0.375 38.093 38.460 0.014 0.000 0.975 309 Y HN 0.374 nan 8.280 nan 0.000 0.498 310 N N 0.360 119.204 118.700 0.239 0.000 2.104 310 N HA -0.201 4.536 4.740 -0.004 0.000 0.190 310 N C 1.967 177.496 175.510 0.032 0.000 1.024 310 N CA 1.782 54.914 53.050 0.137 0.000 0.853 310 N CB -0.679 37.875 38.487 0.111 0.000 1.008 310 N HN 0.407 nan 8.380 nan 0.000 0.424 311 L N 0.615 121.851 121.223 0.021 0.000 1.989 311 L HA -0.127 4.210 4.340 -0.004 0.000 0.211 311 L C 2.232 179.083 176.870 -0.032 0.000 1.071 311 L CA 1.020 55.859 54.840 -0.002 0.000 0.749 311 L CB -0.393 41.670 42.059 0.006 0.000 0.890 311 L HN 0.102 nan 8.230 nan 0.000 0.431 312 I N -0.394 120.139 120.570 -0.062 0.000 2.226 312 I HA -0.281 3.887 4.170 -0.004 0.000 0.245 312 I C 2.781 178.820 176.117 -0.130 0.000 1.100 312 I CA 1.101 62.344 61.300 -0.096 0.000 1.374 312 I CB -0.417 37.507 38.000 -0.127 0.000 1.057 312 I HN 0.211 nan 8.210 nan 0.000 0.413 313 A N 0.824 123.530 122.820 -0.190 0.000 1.883 313 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 313 A C 2.076 179.616 177.584 -0.074 0.000 1.186 313 A CA 2.251 54.186 52.037 -0.169 0.000 0.624 313 A CB -1.060 17.843 19.000 -0.161 0.000 0.822 313 A HN 0.507 nan 8.150 nan 0.000 0.444 314 N N -0.824 117.850 118.700 -0.044 0.000 2.084 314 N HA -0.168 4.569 4.740 -0.004 0.000 0.190 314 N C 1.825 177.318 175.510 -0.028 0.000 1.030 314 N CA 1.484 54.520 53.050 -0.023 0.000 0.849 314 N CB -0.160 38.320 38.487 -0.011 0.000 1.012 314 N HN 0.440 nan 8.380 nan 0.000 0.423 315 K N 0.190 120.570 120.400 -0.034 0.000 2.147 315 K HA -0.015 4.302 4.320 -0.004 0.000 0.205 315 K C 0.676 177.257 176.600 -0.033 0.000 1.049 315 K CA 0.901 57.170 56.287 -0.030 0.000 0.936 315 K CB 0.102 32.584 32.500 -0.029 0.000 0.722 315 K HN 0.150 nan 8.250 nan 0.000 0.446 316 T N 0.000 114.526 114.554 -0.046 0.000 3.816 316 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 316 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 316 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658