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 3fhs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDEVVLLDF WPSPFGMRVR IALAEKGIKY EYKEEDLRNK SPLLLQMNPV DATA SEQUENCE HKKIPVLIHN GKPICESLIA VQYIEEVWND RNPLLPSDPY QRAQTRFWAD DATA SEQUENCE YVDKKIYDLG RKIWTSKGEE KEAAKKEFIE ALKLLEEQLG DKTYFGGDNL DATA SEQUENCE GFVDIALVPF YTWFKAYETF GTLNIESECP KFIAWAKRCL QKESVAKSLP DATA SEQUENCE DQQKVYEFIM DLRKKLGIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 Q N 1.772 121.643 119.800 0.118 0.000 2.135 2 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 2 Q C -0.137 175.943 176.000 0.133 0.000 0.981 2 Q CA 1.454 57.320 55.803 0.105 0.000 0.856 2 Q CB -0.298 28.489 28.738 0.082 0.000 0.902 2 Q HN 0.553 nan 8.270 nan 0.000 0.425 3 D N 1.034 121.554 120.400 0.200 0.000 2.378 3 D HA 0.004 4.644 4.640 -0.000 0.000 0.238 3 D C -0.131 176.323 176.300 0.258 0.000 1.180 3 D CA 0.314 54.480 54.000 0.277 0.000 0.895 3 D CB 0.608 41.700 40.800 0.487 0.000 1.192 3 D HN 0.002 nan 8.370 nan 0.000 0.438 4 E N 0.552 120.914 120.200 0.269 0.000 2.151 4 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 4 E C -1.545 175.249 176.600 0.322 0.000 0.936 4 E CA -0.659 55.880 56.400 0.232 0.000 0.777 4 E CB 1.231 31.021 29.700 0.151 0.000 1.108 4 E HN 0.040 nan 8.360 nan 0.000 0.401 5 V N 5.015 125.089 119.914 0.267 0.000 2.525 5 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 5 V C -0.805 175.425 176.094 0.226 0.000 1.034 5 V CA -0.881 61.573 62.300 0.258 0.000 0.863 5 V CB 1.709 33.649 31.823 0.194 0.000 0.999 5 V HN 0.534 nan 8.190 nan 0.000 0.423 6 V N 5.652 125.676 119.914 0.183 0.000 2.656 6 V HA 0.555 4.674 4.120 -0.000 0.000 0.307 6 V C -0.776 175.389 176.094 0.117 0.000 1.051 6 V CA -0.674 61.724 62.300 0.163 0.000 0.893 6 V CB 2.138 34.024 31.823 0.106 0.000 0.999 6 V HN 0.689 nan 8.190 nan 0.000 0.426 7 L N 5.962 127.269 121.223 0.139 0.000 2.305 7 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 7 L C -0.645 176.173 176.870 -0.086 0.000 1.013 7 L CA 0.015 54.867 54.840 0.021 0.000 0.819 7 L CB 1.252 43.325 42.059 0.025 0.000 1.227 7 L HN 0.528 nan 8.230 nan 0.000 0.417 8 L N 5.168 126.343 121.223 -0.080 0.000 2.281 8 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 8 L C -0.407 176.393 176.870 -0.118 0.000 1.074 8 L CA -0.116 54.656 54.840 -0.114 0.000 0.817 8 L CB 0.924 42.951 42.059 -0.053 0.000 1.168 8 L HN 0.635 nan 8.230 nan 0.000 0.434 9 D N 2.259 122.546 120.400 -0.189 0.000 2.677 9 D HA 0.497 5.137 4.640 -0.000 0.000 0.298 9 D C -1.801 174.562 176.300 0.106 0.000 1.250 9 D CA -0.292 53.668 54.000 -0.067 0.000 0.888 9 D CB 2.592 43.320 40.800 -0.120 0.000 1.397 9 D HN 0.119 nan 8.370 nan 0.000 0.461 10 F N 2.420 122.389 119.950 0.032 0.000 2.573 10 F HA 0.309 4.836 4.527 -0.000 0.000 0.316 10 F C 0.877 176.693 175.800 0.025 0.000 1.148 10 F CA -1.120 56.901 58.000 0.036 0.000 0.940 10 F CB 0.872 39.833 39.000 -0.065 0.000 1.214 10 F HN 0.549 nan 8.300 nan 0.000 0.448 11 W N 5.015 126.148 121.300 -0.280 0.000 2.325 11 W HA -0.067 4.593 4.660 -0.000 0.000 0.299 11 W C -1.560 174.692 176.519 -0.444 0.000 1.215 11 W CA 1.816 59.000 57.345 -0.269 0.000 1.244 11 W CB -2.261 27.064 29.460 -0.225 0.000 1.140 11 W HN 0.422 nan 8.180 nan 0.000 0.523 12 P HA 0.055 nan 4.420 nan 0.000 0.261 12 P C 0.516 177.572 177.300 -0.408 0.000 1.268 12 P CA 0.340 62.735 63.100 -1.175 0.000 0.833 12 P CB 0.088 30.441 31.700 -2.246 0.000 1.231 13 S N 2.698 118.185 115.700 -0.355 0.000 2.481 13 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 13 S C -1.123 173.353 174.600 -0.207 0.000 1.243 13 S CA -1.129 57.021 58.200 -0.084 0.000 1.078 13 S CB 0.265 63.507 63.200 0.070 0.000 0.916 13 S HN 0.018 nan 8.310 nan 0.000 0.495 14 P HA -0.029 nan 4.420 nan 0.000 0.221 14 P C 0.966 177.814 177.300 -0.754 0.000 1.150 14 P CA 0.969 63.559 63.100 -0.850 0.000 0.800 14 P CB -0.068 30.588 31.700 -1.740 0.000 0.787 15 F N 1.010 120.772 119.950 -0.313 0.000 2.102 15 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 15 F C 2.785 178.515 175.800 -0.117 0.000 1.105 15 F CA 1.717 59.605 58.000 -0.187 0.000 1.239 15 F CB -2.064 36.835 39.000 -0.169 0.000 0.991 15 F HN -0.042 nan 8.300 nan 0.000 0.474 16 G N -0.020 108.828 108.800 0.080 0.000 2.446 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 16 G C 1.702 176.621 174.900 0.032 0.000 1.168 16 G CA 1.087 46.229 45.100 0.069 0.000 0.771 16 G HN 0.264 nan 8.290 nan 0.000 0.551 17 M N -0.073 119.508 119.600 -0.031 0.000 2.144 17 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 17 M C 2.748 179.020 176.300 -0.046 0.000 1.067 17 M CA 1.433 56.709 55.300 -0.040 0.000 1.095 17 M CB -0.276 32.261 32.600 -0.105 0.000 1.365 17 M HN 0.170 nan 8.290 nan 0.000 0.406 18 R N -0.398 120.062 120.500 -0.068 0.000 2.096 18 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 18 R C 2.086 178.369 176.300 -0.027 0.000 1.139 18 R CA 1.678 57.749 56.100 -0.048 0.000 0.952 18 R CB -0.813 29.465 30.300 -0.036 0.000 0.854 18 R HN 0.260 nan 8.270 nan 0.000 0.436 19 V N 0.857 120.760 119.914 -0.018 0.000 2.427 19 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 19 V C 2.239 178.270 176.094 -0.106 0.000 1.051 19 V CA 1.647 63.917 62.300 -0.049 0.000 1.048 19 V CB -0.549 31.246 31.823 -0.048 0.000 0.666 19 V HN 0.287 nan 8.190 nan 0.000 0.456 20 R N -0.003 120.469 120.500 -0.047 0.000 2.083 20 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 20 R C 2.276 178.565 176.300 -0.018 0.000 1.137 20 R CA 1.891 57.988 56.100 -0.005 0.000 0.951 20 R CB -0.516 29.846 30.300 0.104 0.000 0.851 20 R HN 0.422 nan 8.270 nan 0.000 0.434 21 I N 0.683 121.238 120.570 -0.024 0.000 2.127 21 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 21 I C 2.681 178.771 176.117 -0.045 0.000 1.075 21 I CA 1.465 62.746 61.300 -0.032 0.000 1.334 21 I CB -0.515 37.464 38.000 -0.035 0.000 1.040 21 I HN 0.223 nan 8.210 nan 0.000 0.405 22 A N 0.936 123.727 122.820 -0.049 0.000 1.883 22 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 22 A C 2.321 179.834 177.584 -0.120 0.000 1.186 22 A CA 1.688 53.694 52.037 -0.051 0.000 0.624 22 A CB -0.990 18.000 19.000 -0.017 0.000 0.822 22 A HN 0.398 nan 8.150 nan 0.000 0.444 23 L N -0.977 120.134 121.223 -0.186 0.000 2.017 23 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 23 L C 3.132 179.922 176.870 -0.133 0.000 1.073 23 L CA 1.135 55.811 54.840 -0.272 0.000 0.745 23 L CB -0.576 41.189 42.059 -0.491 0.000 0.894 23 L HN 0.450 nan 8.230 nan 0.000 0.432 24 A N -0.232 122.566 122.820 -0.037 0.000 1.858 24 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 24 A C 2.170 179.729 177.584 -0.042 0.000 1.190 24 A CA 1.756 53.792 52.037 -0.000 0.000 0.617 24 A CB -0.567 18.445 19.000 0.019 0.000 0.827 24 A HN 0.347 nan 8.150 nan 0.000 0.443 25 E N 0.278 120.447 120.200 -0.052 0.000 2.147 25 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 25 E C 1.693 178.259 176.600 -0.056 0.000 1.005 25 E CA 1.558 57.926 56.400 -0.053 0.000 0.810 25 E CB -0.088 29.584 29.700 -0.048 0.000 0.736 25 E HN 0.434 nan 8.360 nan 0.000 0.460 26 K N -1.244 119.101 120.400 -0.092 0.000 2.459 26 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 26 K C 0.974 177.503 176.600 -0.118 0.000 1.030 26 K CA 0.723 56.943 56.287 -0.111 0.000 1.026 26 K CB 0.216 32.591 32.500 -0.209 0.000 0.809 26 K HN 0.292 nan 8.250 nan 0.000 0.504 27 G N 2.316 111.058 108.800 -0.097 0.000 2.198 27 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 27 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 27 G C 0.025 174.867 174.900 -0.096 0.000 1.025 27 G CA 0.040 45.099 45.100 -0.068 0.000 0.769 27 G HN 0.274 nan 8.290 nan 0.000 0.507 28 I N 0.250 120.708 120.570 -0.187 0.000 2.352 28 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 28 I C 0.610 176.725 176.117 -0.003 0.000 1.036 28 I CA -0.786 60.379 61.300 -0.226 0.000 1.336 28 I CB 1.140 38.770 38.000 -0.616 0.000 1.407 28 I HN -0.132 nan 8.210 nan 0.000 0.497 29 K N 6.715 127.137 120.400 0.037 0.000 2.218 29 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 29 K C -1.032 175.674 176.600 0.177 0.000 1.022 29 K CA -0.145 56.192 56.287 0.083 0.000 0.946 29 K CB 0.672 33.182 32.500 0.015 0.000 1.000 29 K HN 0.464 nan 8.250 nan 0.000 0.468 30 Y N -1.613 118.686 120.300 -0.002 0.000 2.609 30 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 30 Y C -0.698 175.238 175.900 0.059 0.000 1.129 30 Y CA -1.215 56.901 58.100 0.027 0.000 1.040 30 Y CB 0.939 39.406 38.460 0.012 0.000 1.310 30 Y HN 0.570 nan 8.280 nan 0.000 0.460 31 E N 2.015 122.314 120.200 0.165 0.000 2.229 31 E HA 0.166 4.516 4.350 -0.000 0.000 0.283 31 E C -1.736 175.000 176.600 0.227 0.000 1.030 31 E CA -0.677 55.783 56.400 0.100 0.000 0.836 31 E CB 0.661 30.422 29.700 0.102 0.000 1.068 31 E HN 0.718 nan 8.360 nan 0.000 0.401 32 Y N 4.261 124.569 120.300 0.014 0.000 2.304 32 Y HA 0.274 4.824 4.550 -0.000 0.000 0.328 32 Y C -0.731 175.227 175.900 0.097 0.000 1.123 32 Y CA -0.132 58.042 58.100 0.125 0.000 1.218 32 Y CB 0.767 39.260 38.460 0.056 0.000 1.207 32 Y HN 0.346 nan 8.280 nan 0.000 0.495 33 K N 5.029 125.225 120.400 -0.341 0.000 2.463 33 K HA 0.178 4.498 4.320 -0.000 0.000 0.255 33 K C -1.421 174.995 176.600 -0.307 0.000 0.942 33 K CA -0.929 55.254 56.287 -0.174 0.000 0.814 33 K CB 1.799 34.255 32.500 -0.072 0.000 1.122 33 K HN 0.555 nan 8.250 nan 0.000 0.425 34 E N 3.176 123.365 120.200 -0.020 0.000 2.130 34 E HA 0.047 4.397 4.350 -0.000 0.000 0.284 34 E C -0.692 175.972 176.600 0.108 0.000 1.018 34 E CA -0.175 56.304 56.400 0.132 0.000 0.817 34 E CB 0.645 30.562 29.700 0.362 0.000 1.078 34 E HN 0.253 nan 8.360 nan 0.000 0.396 35 E N 3.018 123.272 120.200 0.089 0.000 2.277 35 E HA 0.117 4.467 4.350 -0.000 0.000 0.274 35 E C -0.828 175.774 176.600 0.003 0.000 1.022 35 E CA -0.569 55.852 56.400 0.034 0.000 0.853 35 E CB 1.277 30.968 29.700 -0.014 0.000 1.086 35 E HN 0.501 nan 8.360 nan 0.000 0.397 36 D N 2.849 123.226 120.400 -0.040 0.000 2.373 36 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 36 D C 0.555 176.748 176.300 -0.178 0.000 1.091 36 D CA -0.547 53.386 54.000 -0.112 0.000 0.840 36 D CB 0.688 41.479 40.800 -0.014 0.000 1.060 36 D HN 0.082 nan 8.370 nan 0.000 0.502 37 L N 3.635 124.646 121.223 -0.354 0.000 2.450 37 L HA 0.057 4.397 4.340 -0.000 0.000 0.224 37 L C 2.027 178.818 176.870 -0.133 0.000 1.149 37 L CA 1.066 55.751 54.840 -0.259 0.000 0.816 37 L CB -0.579 41.258 42.059 -0.370 0.000 0.932 37 L HN 0.462 nan 8.230 nan 0.000 0.449 38 R N -1.291 119.145 120.500 -0.105 0.000 2.362 38 R HA 0.133 4.472 4.340 -0.000 0.000 0.227 38 R C 0.150 176.433 176.300 -0.029 0.000 0.905 38 R CA 0.031 56.103 56.100 -0.046 0.000 1.067 38 R CB 0.274 30.560 30.300 -0.024 0.000 1.078 38 R HN 0.120 nan 8.270 nan 0.000 0.516 39 N N 0.923 119.602 118.700 -0.036 0.000 2.697 39 N HA 0.086 4.826 4.740 -0.000 0.000 0.253 39 N C -1.565 173.931 175.510 -0.024 0.000 1.604 39 N CA -0.296 52.742 53.050 -0.019 0.000 0.772 39 N CB 0.463 38.946 38.487 -0.006 0.000 1.267 39 N HN -0.144 nan 8.380 nan 0.000 0.510 40 K N 0.447 120.829 120.400 -0.029 0.000 2.448 40 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 40 K C 0.531 177.120 176.600 -0.018 0.000 1.009 40 K CA -0.052 56.217 56.287 -0.030 0.000 0.995 40 K CB 0.428 32.911 32.500 -0.029 0.000 0.917 40 K HN 0.541 nan 8.250 nan 0.000 0.481 41 S N 2.751 118.442 115.700 -0.014 0.000 2.579 41 S HA 0.089 4.559 4.470 -0.000 0.000 0.275 41 S C -1.796 172.799 174.600 -0.007 0.000 1.345 41 S CA -1.189 57.007 58.200 -0.007 0.000 1.031 41 S CB 0.889 64.088 63.200 -0.003 0.000 0.892 41 S HN 0.357 nan 8.310 nan 0.000 0.529 42 P HA -0.093 nan 4.420 nan 0.000 0.216 42 P C 1.665 178.961 177.300 -0.006 0.000 1.150 42 P CA 0.425 63.521 63.100 -0.005 0.000 0.837 42 P CB -0.067 31.631 31.700 -0.003 0.000 0.786 43 L N -0.362 120.859 121.223 -0.004 0.000 1.990 43 L HA -0.174 4.165 4.340 -0.000 0.000 0.213 43 L C 2.133 178.998 176.870 -0.008 0.000 1.072 43 L CA 1.870 56.708 54.840 -0.004 0.000 0.755 43 L CB -1.606 40.453 42.059 -0.000 0.000 0.889 43 L HN -0.107 nan 8.230 nan 0.000 0.432 44 L N -0.692 120.525 121.223 -0.011 0.000 2.131 44 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 44 L C 2.124 178.985 176.870 -0.015 0.000 1.092 44 L CA 1.594 56.425 54.840 -0.014 0.000 0.759 44 L CB -0.697 41.352 42.059 -0.017 0.000 0.903 44 L HN 0.321 nan 8.230 nan 0.000 0.435 45 L N -0.994 120.220 121.223 -0.015 0.000 2.642 45 L HA -0.150 4.190 4.340 -0.000 0.000 0.236 45 L C 1.910 178.768 176.870 -0.021 0.000 1.169 45 L CA 1.071 55.901 54.840 -0.017 0.000 0.851 45 L CB -0.283 41.767 42.059 -0.015 0.000 0.968 45 L HN 0.566 nan 8.230 nan 0.000 0.453 46 Q N -2.498 117.289 119.800 -0.021 0.000 1.903 46 Q HA -0.029 4.311 4.340 -0.000 0.000 0.149 46 Q C 1.327 177.314 176.000 -0.022 0.000 0.581 46 Q CA 0.113 55.904 55.803 -0.020 0.000 0.869 46 Q CB 0.022 28.751 28.738 -0.014 0.000 1.030 46 Q HN -0.063 nan 8.270 nan 0.000 0.269 47 M N 0.796 120.384 119.600 -0.019 0.000 3.382 47 M HA -0.305 4.175 4.480 -0.000 0.000 0.289 47 M C 0.540 176.824 176.300 -0.026 0.000 0.463 47 M CA 2.577 57.865 55.300 -0.020 0.000 0.803 47 M CB -2.324 30.267 32.600 -0.014 0.000 1.751 47 M HN 0.535 nan 8.290 nan 0.000 0.546 48 N N 1.601 120.286 118.700 -0.025 0.000 2.757 48 N HA 0.273 5.013 4.740 -0.000 0.000 0.296 48 N C -2.065 173.419 175.510 -0.043 0.000 1.874 48 N CA -1.530 51.504 53.050 -0.027 0.000 0.885 48 N CB 0.730 39.215 38.487 -0.003 0.000 1.242 48 N HN 0.215 nan 8.380 nan 0.000 0.488 49 P HA -0.117 nan 4.420 nan 0.000 0.221 49 P C 1.437 178.678 177.300 -0.099 0.000 1.150 49 P CA 0.706 63.768 63.100 -0.062 0.000 0.800 49 P CB 0.480 32.146 31.700 -0.057 0.000 0.787 50 V N -0.732 119.078 119.914 -0.173 0.000 2.323 50 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 50 V C 2.124 178.049 176.094 -0.282 0.000 1.041 50 V CA 1.794 63.920 62.300 -0.290 0.000 1.025 50 V CB -1.536 30.034 31.823 -0.423 0.000 0.656 50 V HN 0.075 nan 8.190 nan 0.000 0.451 51 H N 0.662 119.705 119.070 -0.045 0.000 2.654 51 H HA 0.309 4.864 4.556 -0.000 0.000 0.264 51 H C 0.635 175.932 175.328 -0.052 0.000 0.954 51 H CA 0.578 56.593 56.048 -0.054 0.000 1.199 51 H CB 0.118 29.836 29.762 -0.073 0.000 1.446 51 H HN 0.507 nan 8.280 nan 0.000 0.516 52 K N 1.322 121.753 120.400 0.052 0.000 3.077 52 K HA -0.204 4.116 4.320 -0.000 0.000 0.264 52 K C -0.288 176.319 176.600 0.012 0.000 1.008 52 K CA 0.704 57.001 56.287 0.016 0.000 0.740 52 K CB -1.756 30.746 32.500 0.002 0.000 1.273 52 K HN 0.429 nan 8.250 nan 0.000 0.477 53 K N -0.023 120.389 120.400 0.019 0.000 2.400 53 K HA 0.608 4.928 4.320 -0.000 0.000 0.246 53 K C 0.228 176.817 176.600 -0.018 0.000 0.995 53 K CA -1.164 55.113 56.287 -0.018 0.000 0.840 53 K CB 1.239 33.695 32.500 -0.072 0.000 1.293 53 K HN 0.113 nan 8.250 nan 0.000 0.445 54 I N -1.680 118.883 120.570 -0.012 0.000 2.822 54 I HA 0.531 4.701 4.170 -0.000 0.000 0.312 54 I C -2.565 173.558 176.117 0.011 0.000 1.011 54 I CA -2.589 58.716 61.300 0.008 0.000 1.105 54 I CB 0.327 38.350 38.000 0.039 0.000 1.291 54 I HN 0.387 nan 8.210 nan 0.000 0.474 55 P HA 0.263 nan 4.420 nan 0.000 0.274 55 P C -1.020 176.278 177.300 -0.003 0.000 1.237 55 P CA -0.220 62.890 63.100 0.017 0.000 0.793 55 P CB 1.293 33.009 31.700 0.027 0.000 0.977 56 V N 2.909 122.816 119.914 -0.012 0.000 2.444 56 V HA 0.208 4.328 4.120 -0.000 0.000 0.294 56 V C 0.180 176.266 176.094 -0.014 0.000 1.022 56 V CA -0.819 61.473 62.300 -0.013 0.000 0.850 56 V CB 1.452 33.266 31.823 -0.014 0.000 0.992 56 V HN 0.419 nan 8.190 nan 0.000 0.426 57 L N 6.965 128.181 121.223 -0.012 0.000 2.290 57 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 57 L C -0.446 176.438 176.870 0.024 0.000 1.078 57 L CA 0.478 55.320 54.840 0.004 0.000 0.815 57 L CB 0.639 42.709 42.059 0.018 0.000 1.162 57 L HN 0.541 nan 8.230 nan 0.000 0.435 58 I N 5.698 126.307 120.570 0.064 0.000 2.354 58 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 58 I C -0.559 175.674 176.117 0.194 0.000 1.007 58 I CA -0.409 60.942 61.300 0.086 0.000 1.167 58 I CB 0.839 38.874 38.000 0.059 0.000 1.320 58 I HN 0.610 nan 8.210 nan 0.000 0.458 59 H N 7.742 126.866 119.070 0.091 0.000 2.539 59 H HA 0.256 4.811 4.556 -0.000 0.000 0.332 59 H C -0.032 175.378 175.328 0.138 0.000 1.031 59 H CA -0.593 55.567 56.048 0.187 0.000 1.206 59 H CB 0.918 30.887 29.762 0.345 0.000 1.446 59 H HN 0.650 nan 8.280 nan 0.000 0.496 60 N N 3.683 122.398 118.700 0.025 0.000 2.696 60 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 60 N C 1.064 176.553 175.510 -0.036 0.000 1.090 60 N CA 1.585 54.591 53.050 -0.073 0.000 0.716 60 N CB -1.232 37.109 38.487 -0.244 0.000 1.020 60 N HN 1.066 nan 8.380 nan 0.000 0.548 61 G N -1.624 107.186 108.800 0.017 0.000 2.194 61 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 61 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 61 G C -0.011 174.888 174.900 -0.001 0.000 0.987 61 G CA 0.534 45.641 45.100 0.012 0.000 0.635 61 G HN 0.473 nan 8.290 nan 0.000 0.520 62 K N 1.986 122.378 120.400 -0.012 0.000 2.185 62 K HA 0.535 4.855 4.320 -0.000 0.000 0.269 62 K C -2.419 174.162 176.600 -0.031 0.000 0.987 62 K CA -1.993 54.277 56.287 -0.029 0.000 0.865 62 K CB 2.276 34.747 32.500 -0.049 0.000 1.090 62 K HN 0.064 nan 8.250 nan 0.000 0.450 63 P HA 0.220 nan 4.420 nan 0.000 0.279 63 P C -0.903 176.331 177.300 -0.110 0.000 1.239 63 P CA -0.393 62.674 63.100 -0.055 0.000 0.789 63 P CB 0.759 32.435 31.700 -0.040 0.000 0.933 64 I N 3.356 123.852 120.570 -0.125 0.000 2.439 64 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 64 I C 0.092 176.172 176.117 -0.063 0.000 1.021 64 I CA -0.309 60.898 61.300 -0.155 0.000 1.091 64 I CB 1.045 38.857 38.000 -0.314 0.000 1.242 64 I HN 0.316 nan 8.210 nan 0.000 0.439 65 C N 4.115 123.396 119.300 -0.031 0.000 2.349 65 C HA 0.689 5.149 4.460 -0.000 0.000 0.361 65 C C -0.407 174.592 174.990 0.016 0.000 1.189 65 C CA -0.466 58.554 59.018 0.004 0.000 2.155 65 C CB 0.870 28.631 27.740 0.036 0.000 2.336 65 C HN 0.819 nan 8.230 nan 0.000 0.540 66 E N 0.509 120.708 120.200 -0.002 0.000 7.439 66 E HA -0.135 4.215 4.350 -0.000 0.000 0.300 66 E C 0.879 177.486 176.600 0.013 0.000 0.813 66 E CA 0.779 57.161 56.400 -0.030 0.000 1.419 66 E CB -1.107 28.585 29.700 -0.014 0.000 0.921 66 E HN 1.031 nan 8.360 nan 0.000 0.266 67 S N 2.617 118.326 115.700 0.016 0.000 2.359 67 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 67 S C 1.981 176.635 174.600 0.090 0.000 1.039 67 S CA 1.640 59.880 58.200 0.067 0.000 1.042 67 S CB -0.218 63.054 63.200 0.120 0.000 0.915 67 S HN 0.519 nan 8.310 nan 0.000 0.439 68 L N 0.830 122.111 121.223 0.096 0.000 2.093 68 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 68 L C 2.664 179.693 176.870 0.265 0.000 1.085 68 L CA 1.137 56.073 54.840 0.160 0.000 0.755 68 L CB -0.654 41.486 42.059 0.135 0.000 0.904 68 L HN 0.293 nan 8.230 nan 0.000 0.435 69 I N 0.060 120.737 120.570 0.178 0.000 2.208 69 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 69 I C 2.767 178.996 176.117 0.187 0.000 1.097 69 I CA 1.309 62.708 61.300 0.164 0.000 1.363 69 I CB -0.431 37.630 38.000 0.101 0.000 1.051 69 I HN 0.218 nan 8.210 nan 0.000 0.413 70 A N 0.122 123.033 122.820 0.153 0.000 1.930 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 70 A C 2.419 180.147 177.584 0.240 0.000 1.175 70 A CA 1.554 53.692 52.037 0.168 0.000 0.627 70 A CB -0.831 18.223 19.000 0.090 0.000 0.815 70 A HN 0.241 nan 8.150 nan 0.000 0.443 71 V N 0.110 120.161 119.914 0.228 0.000 2.307 71 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 71 V C 2.647 178.912 176.094 0.284 0.000 1.045 71 V CA 2.162 64.615 62.300 0.255 0.000 1.024 71 V CB -0.918 31.089 31.823 0.307 0.000 0.651 71 V HN 0.623 nan 8.190 nan 0.000 0.449 72 Q N -1.071 118.907 119.800 0.298 0.000 2.084 72 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 72 Q C 2.213 178.313 176.000 0.168 0.000 0.978 72 Q CA 2.255 58.145 55.803 0.146 0.000 0.844 72 Q CB -0.421 28.360 28.738 0.072 0.000 0.898 72 Q HN 0.768 nan 8.270 nan 0.000 0.426 73 Y N 1.433 121.797 120.300 0.106 0.000 2.114 73 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 73 Y C 1.975 177.978 175.900 0.172 0.000 1.165 73 Y CA 1.650 59.819 58.100 0.114 0.000 1.148 73 Y CB -0.311 38.223 38.460 0.122 0.000 0.972 73 Y HN 0.012 nan 8.280 nan 0.000 0.504 74 I N 0.090 120.816 120.570 0.260 0.000 2.163 74 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 74 I C 2.469 178.722 176.117 0.226 0.000 1.085 74 I CA 1.872 63.348 61.300 0.293 0.000 1.347 74 I CB -0.449 37.646 38.000 0.158 0.000 1.044 74 I HN 0.250 nan 8.210 nan 0.000 0.408 75 E N 1.434 121.713 120.200 0.132 0.000 2.118 75 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 75 E C 1.872 178.487 176.600 0.024 0.000 0.992 75 E CA 1.784 58.234 56.400 0.083 0.000 0.804 75 E CB -0.105 29.627 29.700 0.053 0.000 0.741 75 E HN 0.513 nan 8.360 nan 0.000 0.458 76 E N -0.873 119.302 120.200 -0.041 0.000 2.230 76 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 76 E C 1.992 178.478 176.600 -0.190 0.000 0.987 76 E CA 0.798 57.138 56.400 -0.100 0.000 0.841 76 E CB 0.325 29.971 29.700 -0.091 0.000 0.783 76 E HN 0.133 nan 8.360 nan 0.000 0.481 77 V N 0.159 119.881 119.914 -0.320 0.000 2.426 77 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 77 V C 0.860 176.644 176.094 -0.517 0.000 1.036 77 V CA 0.771 62.734 62.300 -0.560 0.000 1.044 77 V CB -0.003 31.184 31.823 -1.059 0.000 0.688 77 V HN 0.400 nan 8.190 nan 0.000 0.462 78 W N 3.296 124.501 121.300 -0.158 0.000 1.889 78 W HA 0.247 4.907 4.660 -0.000 0.000 0.373 78 W C 0.952 177.431 176.519 -0.067 0.000 0.663 78 W CA -0.371 56.918 57.345 -0.093 0.000 2.177 78 W CB -0.459 28.948 29.460 -0.088 0.000 1.819 78 W HN 0.525 nan 8.180 nan 0.000 0.505 79 N N 0.086 118.813 118.700 0.045 0.000 2.467 79 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 79 N C 0.716 176.246 175.510 0.034 0.000 1.106 79 N CA 0.885 53.953 53.050 0.029 0.000 0.892 79 N CB -0.445 38.030 38.487 -0.020 0.000 0.969 79 N HN 0.193 nan 8.380 nan 0.000 0.454 80 D N 0.280 120.706 120.400 0.044 0.000 2.133 80 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 80 D C 0.555 176.884 176.300 0.049 0.000 0.997 80 D CA 1.464 55.489 54.000 0.042 0.000 0.840 80 D CB -0.033 40.799 40.800 0.054 0.000 0.947 80 D HN 0.265 nan 8.370 nan 0.000 0.452 81 R N -1.548 118.992 120.500 0.067 0.000 2.781 81 R HA 0.344 4.684 4.340 -0.000 0.000 0.269 81 R C -0.943 175.387 176.300 0.050 0.000 1.025 81 R CA -0.991 55.140 56.100 0.052 0.000 0.914 81 R CB 1.134 31.465 30.300 0.050 0.000 1.236 81 R HN -0.146 nan 8.270 nan 0.000 0.465 82 N N 0.592 119.314 118.700 0.035 0.000 2.642 82 N HA -0.110 4.630 4.740 -0.000 0.000 0.269 82 N C -2.693 172.838 175.510 0.036 0.000 1.073 82 N CA 0.463 53.529 53.050 0.028 0.000 0.748 82 N CB -1.008 37.488 38.487 0.015 0.000 0.894 82 N HN 0.319 nan 8.380 nan 0.000 0.548 83 P HA 0.081 nan 4.420 nan 0.000 0.271 83 P C 0.865 178.197 177.300 0.053 0.000 1.220 83 P CA -0.440 62.686 63.100 0.042 0.000 0.768 83 P CB 0.645 32.368 31.700 0.037 0.000 0.848 84 L N 3.057 124.319 121.223 0.064 0.000 2.513 84 L HA 0.231 4.571 4.340 -0.000 0.000 0.222 84 L C 0.493 177.433 176.870 0.116 0.000 1.096 84 L CA 0.946 55.849 54.840 0.105 0.000 0.857 84 L CB -0.639 41.504 42.059 0.140 0.000 1.026 84 L HN 0.327 nan 8.230 nan 0.000 0.469 85 L N -1.282 119.965 121.223 0.040 0.000 2.371 85 L HA 0.521 4.861 4.340 -0.000 0.000 0.262 85 L C -2.212 174.666 176.870 0.014 0.000 1.006 85 L CA -1.531 53.307 54.840 -0.002 0.000 0.818 85 L CB 1.177 43.150 42.059 -0.143 0.000 1.354 85 L HN -0.211 nan 8.230 nan 0.000 0.415 86 P HA 0.169 nan 4.420 nan 0.000 0.272 86 P C 0.185 177.494 177.300 0.016 0.000 1.230 86 P CA -0.426 62.694 63.100 0.034 0.000 0.788 86 P CB 0.784 32.514 31.700 0.049 0.000 0.949 87 S N -1.000 114.714 115.700 0.024 0.000 2.458 87 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 87 S C 0.632 175.247 174.600 0.025 0.000 1.019 87 S CA 0.142 58.352 58.200 0.017 0.000 0.937 87 S CB -0.758 62.453 63.200 0.018 0.000 0.788 87 S HN 0.515 nan 8.310 nan 0.000 0.511 88 D N 3.421 123.845 120.400 0.040 0.000 2.450 88 D HA 0.208 4.847 4.640 -0.000 0.000 0.247 88 D C -1.601 174.735 176.300 0.060 0.000 1.162 88 D CA -1.637 52.398 54.000 0.058 0.000 0.879 88 D CB 1.084 41.933 40.800 0.081 0.000 1.163 88 D HN 0.018 nan 8.370 nan 0.000 0.472 89 P HA -0.184 nan 4.420 nan 0.000 0.216 89 P C 0.793 178.140 177.300 0.079 0.000 1.153 89 P CA 1.039 64.175 63.100 0.060 0.000 0.858 89 P CB -0.056 31.685 31.700 0.067 0.000 0.789 90 Y N 0.694 121.004 120.300 0.018 0.000 2.109 90 Y HA -0.224 4.326 4.550 -0.000 0.000 0.285 90 Y C 2.392 178.316 175.900 0.039 0.000 1.131 90 Y CA 1.681 59.794 58.100 0.022 0.000 1.121 90 Y CB -0.954 37.515 38.460 0.016 0.000 0.987 90 Y HN -0.142 nan 8.280 nan 0.000 0.495 91 Q N 0.413 120.249 119.800 0.060 0.000 2.152 91 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 91 Q C 2.385 178.369 176.000 -0.026 0.000 0.985 91 Q CA 1.898 57.709 55.803 0.012 0.000 0.863 91 Q CB -0.636 28.155 28.738 0.088 0.000 0.904 91 Q HN 0.526 nan 8.270 nan 0.000 0.422 92 R N 0.130 120.617 120.500 -0.021 0.000 2.081 92 R HA -0.083 4.256 4.340 -0.000 0.000 0.235 92 R C 2.111 178.380 176.300 -0.051 0.000 1.131 92 R CA 1.235 57.315 56.100 -0.034 0.000 0.960 92 R CB -0.172 30.104 30.300 -0.040 0.000 0.856 92 R HN 0.235 nan 8.270 nan 0.000 0.436 93 A N 0.760 123.523 122.820 -0.096 0.000 1.940 93 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 93 A C 2.028 179.557 177.584 -0.091 0.000 1.176 93 A CA 1.235 53.208 52.037 -0.106 0.000 0.631 93 A CB -0.330 18.569 19.000 -0.169 0.000 0.814 93 A HN 0.359 nan 8.150 nan 0.000 0.446 94 Q N -0.456 119.246 119.800 -0.163 0.000 2.083 94 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 94 Q C 2.416 178.568 176.000 0.254 0.000 0.969 94 Q CA 2.139 57.936 55.803 -0.010 0.000 0.838 94 Q CB -1.312 27.398 28.738 -0.046 0.000 0.900 94 Q HN 0.868 nan 8.270 nan 0.000 0.436 95 T N -1.207 113.475 114.554 0.215 0.000 2.777 95 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 95 T C 1.919 176.837 174.700 0.362 0.000 1.040 95 T CA 1.003 63.297 62.100 0.322 0.000 1.141 95 T CB -0.074 68.957 68.868 0.273 0.000 0.868 95 T HN 0.160 nan 8.240 nan 0.000 0.444 96 R N -0.403 120.231 120.500 0.223 0.000 2.091 96 R HA 0.008 4.348 4.340 -0.000 0.000 0.238 96 R C 2.175 178.584 176.300 0.181 0.000 1.136 96 R CA 1.807 58.044 56.100 0.229 0.000 0.959 96 R CB -0.675 29.680 30.300 0.091 0.000 0.856 96 R HN 0.512 nan 8.270 nan 0.000 0.437 97 F N -0.376 119.554 119.950 -0.032 0.000 2.102 97 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 97 F C 1.547 177.199 175.800 -0.247 0.000 1.105 97 F CA 1.500 59.373 58.000 -0.211 0.000 1.239 97 F CB -0.241 38.503 39.000 -0.426 0.000 0.991 97 F HN 0.018 nan 8.300 nan 0.000 0.474 98 W N 0.071 121.479 121.300 0.181 0.000 2.418 98 W HA 0.002 4.662 4.660 -0.000 0.000 0.292 98 W C 2.585 179.093 176.519 -0.018 0.000 1.213 98 W CA 1.309 58.690 57.345 0.061 0.000 1.283 98 W CB -0.837 28.671 29.460 0.080 0.000 1.119 98 W HN 0.069 nan 8.180 nan 0.000 0.542 99 A N 0.009 122.939 122.820 0.183 0.000 1.930 99 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 99 A C 1.564 179.154 177.584 0.009 0.000 1.175 99 A CA 2.096 54.155 52.037 0.038 0.000 0.627 99 A CB -0.998 17.968 19.000 -0.057 0.000 0.815 99 A HN 0.335 nan 8.150 nan 0.000 0.443 100 D N -1.983 118.406 120.400 -0.018 0.000 2.117 100 D HA -0.228 4.411 4.640 -0.000 0.000 0.197 100 D C 1.696 177.906 176.300 -0.150 0.000 0.987 100 D CA 1.436 55.379 54.000 -0.095 0.000 0.829 100 D CB -0.263 40.431 40.800 -0.175 0.000 0.961 100 D HN 0.481 nan 8.370 nan 0.000 0.460 101 Y N 0.437 120.512 120.300 -0.376 0.000 2.165 101 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 101 Y C 2.092 177.913 175.900 -0.132 0.000 1.155 101 Y CA 1.314 59.219 58.100 -0.324 0.000 1.164 101 Y CB -0.467 37.792 38.460 -0.335 0.000 0.978 101 Y HN -0.060 nan 8.280 nan 0.000 0.513 102 V N 0.241 120.121 119.914 -0.056 0.000 2.295 102 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 102 V C 2.078 178.087 176.094 -0.142 0.000 1.049 102 V CA 2.185 64.414 62.300 -0.118 0.000 1.024 102 V CB -0.709 31.116 31.823 0.003 0.000 0.648 102 V HN 0.323 nan 8.190 nan 0.000 0.447 103 D N 0.036 120.410 120.400 -0.043 0.000 2.123 103 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 103 D C 2.302 178.576 176.300 -0.044 0.000 0.992 103 D CA 1.314 55.332 54.000 0.029 0.000 0.833 103 D CB -0.188 40.628 40.800 0.025 0.000 0.954 103 D HN 0.397 nan 8.370 nan 0.000 0.455 104 K N -0.172 120.139 120.400 -0.150 0.000 2.148 104 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 104 K C 1.783 178.260 176.600 -0.206 0.000 1.050 104 K CA 0.807 56.993 56.287 -0.169 0.000 0.942 104 K CB 0.320 32.692 32.500 -0.214 0.000 0.724 104 K HN -0.026 nan 8.250 nan 0.000 0.446 105 K N 0.003 120.204 120.400 -0.332 0.000 2.273 105 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 105 K C 2.054 178.511 176.600 -0.238 0.000 1.072 105 K CA 0.385 56.466 56.287 -0.343 0.000 0.953 105 K CB -0.053 32.084 32.500 -0.605 0.000 1.043 105 K HN -0.019 nan 8.250 nan 0.000 0.477 106 I N 0.631 121.004 120.570 -0.328 0.000 2.163 106 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 106 I C 2.449 178.412 176.117 -0.258 0.000 1.081 106 I CA 1.334 62.397 61.300 -0.395 0.000 1.353 106 I CB -1.184 36.338 38.000 -0.797 0.000 1.054 106 I HN 0.080 nan 8.210 nan 0.000 0.407 107 Y N 2.270 122.406 120.300 -0.273 0.000 2.181 107 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 107 Y C 2.270 178.237 175.900 0.111 0.000 1.146 107 Y CA 1.863 60.029 58.100 0.109 0.000 1.164 107 Y CB -0.113 38.602 38.460 0.424 0.000 0.982 107 Y HN 0.216 nan 8.280 nan 0.000 0.515 108 D N -0.151 120.294 120.400 0.074 0.000 2.120 108 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 108 D C 2.310 178.542 176.300 -0.114 0.000 0.972 108 D CA 1.399 55.401 54.000 0.003 0.000 0.837 108 D CB -0.507 40.322 40.800 0.049 0.000 0.989 108 D HN 0.374 nan 8.370 nan 0.000 0.469 109 L N 0.925 122.091 121.223 -0.096 0.000 2.012 109 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 109 L C 2.640 179.363 176.870 -0.246 0.000 1.073 109 L CA 1.560 56.335 54.840 -0.107 0.000 0.748 109 L CB -1.002 41.063 42.059 0.011 0.000 0.891 109 L HN 0.079 nan 8.230 nan 0.000 0.431 110 G N -0.196 108.411 108.800 -0.321 0.000 2.513 110 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 110 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 110 G C 1.751 176.545 174.900 -0.176 0.000 1.160 110 G CA 1.122 45.854 45.100 -0.615 0.000 0.767 110 G HN 0.282 nan 8.290 nan 0.000 0.571 111 R N 0.399 120.734 120.500 -0.275 0.000 2.096 111 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 111 R C 2.588 178.429 176.300 -0.765 0.000 1.127 111 R CA 1.545 57.238 56.100 -0.678 0.000 0.968 111 R CB -0.224 29.764 30.300 -0.520 0.000 0.861 111 R HN 0.314 nan 8.270 nan 0.000 0.440 112 K N 0.243 120.394 120.400 -0.415 0.000 2.032 112 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 112 K C 2.077 178.522 176.600 -0.258 0.000 1.048 112 K CA 1.728 57.831 56.287 -0.308 0.000 0.927 112 K CB -0.193 32.189 32.500 -0.196 0.000 0.712 112 K HN 0.197 nan 8.250 nan 0.000 0.441 113 I N 0.916 121.354 120.570 -0.220 0.000 2.194 113 I HA -0.291 3.878 4.170 -0.000 0.000 0.246 113 I C 2.212 178.374 176.117 0.075 0.000 1.093 113 I CA 1.391 62.634 61.300 -0.095 0.000 1.355 113 I CB -0.299 37.587 38.000 -0.189 0.000 1.046 113 I HN 0.486 nan 8.210 nan 0.000 0.413 114 W N 0.322 121.630 121.300 0.013 0.000 3.278 114 W HA 0.203 4.863 4.660 0.000 0.000 0.308 114 W C 1.565 177.997 176.519 -0.146 0.000 1.253 114 W CA 0.807 58.139 57.345 -0.022 0.000 1.759 114 W CB -0.904 28.563 29.460 0.012 0.000 1.093 114 W HN 0.170 nan 8.180 nan 0.000 0.648 115 T N -1.565 112.768 114.554 -0.368 0.000 2.987 115 T HA 0.105 4.455 4.350 -0.000 0.000 0.248 115 T C 1.234 175.818 174.700 -0.193 0.000 0.997 115 T CA 0.722 62.616 62.100 -0.344 0.000 1.013 115 T CB -0.344 68.185 68.868 -0.565 0.000 1.077 115 T HN 0.044 nan 8.240 nan 0.000 0.483 116 S N 0.942 116.538 115.700 -0.174 0.000 2.681 116 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 116 S C -0.152 174.414 174.600 -0.058 0.000 1.209 116 S CA -0.359 57.775 58.200 -0.110 0.000 0.988 116 S CB 0.991 64.123 63.200 -0.113 0.000 1.006 116 S HN 0.951 nan 8.310 nan 0.000 0.558 117 K N -0.626 119.749 120.400 -0.042 0.000 2.444 117 K HA 0.812 5.132 4.320 -0.000 0.000 0.252 117 K C 0.979 177.569 176.600 -0.016 0.000 0.993 117 K CA -0.525 55.751 56.287 -0.019 0.000 0.847 117 K CB 0.207 32.699 32.500 -0.014 0.000 1.340 117 K HN 2.146 nan 8.250 nan 0.000 0.446 118 G N 0.513 109.310 108.800 -0.006 0.000 2.672 118 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.324 118 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.324 118 G C 1.068 175.963 174.900 -0.009 0.000 1.286 118 G CA 1.212 46.309 45.100 -0.005 0.000 1.004 118 G HN 0.876 nan 8.290 nan 0.000 0.548 119 E N 0.212 120.406 120.200 -0.010 0.000 2.152 119 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 119 E C 2.327 178.917 176.600 -0.017 0.000 0.983 119 E CA 0.789 57.183 56.400 -0.011 0.000 0.818 119 E CB -0.110 29.584 29.700 -0.009 0.000 0.758 119 E HN 0.646 nan 8.360 nan 0.000 0.467 120 E N 1.354 121.539 120.200 -0.024 0.000 2.160 120 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 120 E C 2.067 178.642 176.600 -0.042 0.000 0.991 120 E CA 0.919 57.298 56.400 -0.034 0.000 0.810 120 E CB 0.099 29.773 29.700 -0.042 0.000 0.742 120 E HN 0.068 nan 8.360 nan 0.000 0.466 121 K N 0.482 120.860 120.400 -0.038 0.000 2.116 121 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 121 K C 1.912 178.495 176.600 -0.029 0.000 1.052 121 K CA 1.070 57.333 56.287 -0.040 0.000 0.952 121 K CB 0.103 32.588 32.500 -0.025 0.000 0.729 121 K HN -0.104 nan 8.250 nan 0.000 0.446 122 E N 0.513 120.703 120.200 -0.017 0.000 2.150 122 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 122 E C 1.580 178.176 176.600 -0.008 0.000 0.985 122 E CA 1.243 57.638 56.400 -0.008 0.000 0.814 122 E CB -0.083 29.616 29.700 -0.003 0.000 0.752 122 E HN 0.410 nan 8.360 nan 0.000 0.466 123 A N 0.446 123.258 122.820 -0.012 0.000 1.897 123 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 123 A C 2.366 179.944 177.584 -0.009 0.000 1.181 123 A CA 1.683 53.714 52.037 -0.009 0.000 0.620 123 A CB -0.806 18.186 19.000 -0.013 0.000 0.821 123 A HN 0.302 nan 8.150 nan 0.000 0.443 124 A N 0.004 122.808 122.820 -0.025 0.000 1.902 124 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 124 A C 2.117 179.695 177.584 -0.010 0.000 1.181 124 A CA 1.784 53.800 52.037 -0.034 0.000 0.623 124 A CB -0.434 18.520 19.000 -0.078 0.000 0.818 124 A HN 0.506 nan 8.150 nan 0.000 0.443 125 K N 0.077 120.466 120.400 -0.019 0.000 2.032 125 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 125 K C 2.150 178.785 176.600 0.058 0.000 1.048 125 K CA 1.914 58.203 56.287 0.002 0.000 0.927 125 K CB -0.242 32.252 32.500 -0.010 0.000 0.712 125 K HN 0.760 nan 8.250 nan 0.000 0.441 126 K N 1.067 121.487 120.400 0.035 0.000 2.062 126 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 126 K C 1.834 178.458 176.600 0.041 0.000 1.051 126 K CA 1.376 57.685 56.287 0.036 0.000 0.941 126 K CB -0.179 32.335 32.500 0.022 0.000 0.719 126 K HN 0.077 nan 8.250 nan 0.000 0.440 127 E N 0.125 120.348 120.200 0.038 0.000 2.085 127 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 127 E C 1.787 178.406 176.600 0.032 0.000 0.994 127 E CA 1.352 57.771 56.400 0.031 0.000 0.801 127 E CB -0.241 29.469 29.700 0.016 0.000 0.743 127 E HN 0.371 nan 8.360 nan 0.000 0.453 128 F N 1.262 121.146 119.950 -0.109 0.000 2.134 128 F HA -0.201 4.326 4.527 0.000 0.000 0.299 128 F C 1.927 177.645 175.800 -0.138 0.000 1.097 128 F CA 1.088 58.992 58.000 -0.160 0.000 1.264 128 F CB 0.053 38.919 39.000 -0.225 0.000 1.001 128 F HN -0.032 nan 8.300 nan 0.000 0.479 129 I N 1.176 121.739 120.570 -0.013 0.000 2.916 129 I HA -0.178 3.992 4.170 -0.000 0.000 0.267 129 I C 2.007 178.056 176.117 -0.114 0.000 1.263 129 I CA 1.337 62.576 61.300 -0.101 0.000 1.471 129 I CB -1.584 36.422 38.000 0.010 0.000 1.089 129 I HN 0.477 nan 8.210 nan 0.000 0.468 130 E N 0.887 121.045 120.200 -0.071 0.000 2.162 130 E HA 0.214 4.564 4.350 -0.000 0.000 0.193 130 E C 1.752 178.388 176.600 0.058 0.000 0.953 130 E CA 0.815 57.214 56.400 -0.003 0.000 0.849 130 E CB -0.134 29.584 29.700 0.030 0.000 0.810 130 E HN 0.118 nan 8.360 nan 0.000 0.470 131 A N 0.965 123.870 122.820 0.140 0.000 5.078 131 A HA -0.351 3.969 4.320 -0.000 0.000 0.342 131 A C 1.552 179.150 177.584 0.023 0.000 1.749 131 A CA 1.960 54.038 52.037 0.068 0.000 0.700 131 A CB -1.808 17.086 19.000 -0.177 0.000 1.446 131 A HN 0.282 nan 8.150 nan 0.000 0.395 132 L N -0.127 120.957 121.223 -0.233 0.000 2.093 132 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 132 L C 2.378 179.240 176.870 -0.014 0.000 1.085 132 L CA 2.834 57.515 54.840 -0.265 0.000 0.755 132 L CB -0.939 40.742 42.059 -0.630 0.000 0.904 132 L HN 0.709 nan 8.230 nan 0.000 0.435 133 K N -0.664 119.724 120.400 -0.020 0.000 2.026 133 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 133 K C 2.128 178.757 176.600 0.049 0.000 1.048 133 K CA 1.092 57.396 56.287 0.029 0.000 0.929 133 K CB -0.247 32.262 32.500 0.015 0.000 0.713 133 K HN 0.135 nan 8.250 nan 0.000 0.439 134 L N 0.346 121.611 121.223 0.070 0.000 1.990 134 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 134 L C 2.224 179.059 176.870 -0.059 0.000 1.072 134 L CA 1.389 56.260 54.840 0.052 0.000 0.755 134 L CB -0.414 41.725 42.059 0.133 0.000 0.889 134 L HN 0.233 nan 8.230 nan 0.000 0.432 135 L N -0.624 120.638 121.223 0.064 0.000 2.083 135 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 135 L C 2.596 179.510 176.870 0.073 0.000 1.083 135 L CA 1.307 56.176 54.840 0.048 0.000 0.752 135 L CB -0.469 41.768 42.059 0.297 0.000 0.899 135 L HN 0.351 nan 8.230 nan 0.000 0.433 136 E N 0.530 120.808 120.200 0.129 0.000 2.047 136 E HA -0.295 4.055 4.350 -0.000 0.000 0.191 136 E C 2.077 178.616 176.600 -0.101 0.000 0.987 136 E CA 1.344 57.768 56.400 0.041 0.000 0.799 136 E CB 0.010 29.818 29.700 0.181 0.000 0.752 136 E HN 0.498 nan 8.360 nan 0.000 0.449 137 E N 0.233 120.384 120.200 -0.081 0.000 2.097 137 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 137 E C 2.151 178.636 176.600 -0.192 0.000 1.000 137 E CA 1.711 58.045 56.400 -0.110 0.000 0.804 137 E CB -0.101 29.557 29.700 -0.071 0.000 0.740 137 E HN 0.164 nan 8.360 nan 0.000 0.454 138 Q N 0.326 119.938 119.800 -0.313 0.000 2.230 138 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 138 Q C 2.027 177.823 176.000 -0.340 0.000 0.963 138 Q CA 1.066 56.609 55.803 -0.435 0.000 0.866 138 Q CB -0.282 27.852 28.738 -1.007 0.000 0.931 138 Q HN 0.433 nan 8.270 nan 0.000 0.452 139 L N -1.080 119.896 121.223 -0.412 0.000 2.017 139 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 139 L C 1.301 177.907 176.870 -0.439 0.000 1.073 139 L CA 2.445 56.856 54.840 -0.716 0.000 0.745 139 L CB -0.576 40.834 42.059 -1.083 0.000 0.894 139 L HN 0.402 nan 8.230 nan 0.000 0.432 140 G N -1.216 107.408 108.800 -0.293 0.000 2.039 140 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.207 140 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.207 140 G C -1.017 173.783 174.900 -0.165 0.000 1.133 140 G CA -0.111 44.867 45.100 -0.203 0.000 1.296 140 G HN 0.666 nan 8.290 nan 0.000 0.459 141 D N 1.605 121.909 120.400 -0.160 0.000 2.533 141 D HA 0.270 4.910 4.640 -0.000 0.000 0.236 141 D C 0.627 176.820 176.300 -0.178 0.000 1.137 141 D CA 0.481 54.364 54.000 -0.195 0.000 0.867 141 D CB 1.350 42.060 40.800 -0.149 0.000 1.170 141 D HN 0.607 nan 8.370 nan 0.000 0.474 142 K N 0.711 120.978 120.400 -0.223 0.000 2.358 142 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 142 K C 1.088 177.590 176.600 -0.164 0.000 1.025 142 K CA 0.517 56.709 56.287 -0.157 0.000 1.104 142 K CB 0.340 32.758 32.500 -0.136 0.000 0.855 142 K HN 0.764 nan 8.250 nan 0.000 0.531 143 T N -1.532 112.885 114.554 -0.228 0.000 12.845 143 T HA -0.270 4.080 4.350 -0.000 0.000 0.408 143 T C -0.505 173.905 174.700 -0.484 0.000 1.522 143 T CA 1.345 63.237 62.100 -0.347 0.000 2.486 143 T CB -1.164 67.467 68.868 -0.396 0.000 2.712 143 T HN 0.151 nan 8.240 nan 0.000 0.626 144 Y N -0.801 119.526 120.300 0.045 0.000 2.598 144 Y HA 0.729 5.279 4.550 -0.000 0.000 0.340 144 Y C 0.885 176.752 175.900 -0.054 0.000 1.038 144 Y CA -1.229 56.952 58.100 0.136 0.000 1.100 144 Y CB 0.430 39.014 38.460 0.206 0.000 1.281 144 Y HN 0.089 nan 8.280 nan 0.000 0.488 145 F N 0.508 120.527 119.950 0.114 0.000 2.171 145 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 145 F C 2.247 178.089 175.800 0.070 0.000 1.090 145 F CA 1.941 59.917 58.000 -0.039 0.000 1.293 145 F CB -0.508 38.431 39.000 -0.101 0.000 1.013 145 F HN 0.777 nan 8.300 nan 0.000 0.486 146 G N -0.946 108.058 108.800 0.339 0.000 2.956 146 G HA2 0.349 4.309 3.960 -0.000 0.000 0.207 146 G HA3 0.349 4.309 3.960 -0.000 0.000 0.207 146 G C 1.151 176.167 174.900 0.192 0.000 1.162 146 G CA 0.600 45.844 45.100 0.240 0.000 0.796 146 G HN 0.736 nan 8.290 nan 0.000 0.527 147 G N 0.445 109.354 108.800 0.182 0.000 2.669 147 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 147 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 147 G C 0.504 175.527 174.900 0.205 0.000 1.247 147 G CA 0.304 45.484 45.100 0.133 0.000 0.958 147 G HN 0.267 nan 8.290 nan 0.000 0.559 148 D N 1.994 122.507 120.400 0.188 0.000 2.340 148 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 148 D C 0.711 177.226 176.300 0.358 0.000 1.039 148 D CA 0.366 54.507 54.000 0.234 0.000 0.866 148 D CB 0.154 41.028 40.800 0.124 0.000 0.913 148 D HN 0.274 nan 8.370 nan 0.000 0.523 149 N N 0.283 119.146 118.700 0.271 0.000 2.312 149 N HA 0.235 4.974 4.740 -0.000 0.000 0.296 149 N C -1.058 174.408 175.510 -0.074 0.000 1.193 149 N CA -0.744 52.337 53.050 0.052 0.000 0.773 149 N CB 1.845 40.350 38.487 0.031 0.000 1.435 149 N HN -0.093 nan 8.380 nan 0.000 0.484 150 L N 1.219 122.213 121.223 -0.382 0.000 2.525 150 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 150 L C 1.024 177.897 176.870 0.004 0.000 1.218 150 L CA 0.817 55.502 54.840 -0.258 0.000 0.878 150 L CB -0.133 41.756 42.059 -0.282 0.000 1.127 150 L HN 0.704 nan 8.230 nan 0.000 0.492 151 G N 2.497 111.375 108.800 0.129 0.000 3.015 151 G HA2 0.266 4.226 3.960 -0.000 0.000 0.281 151 G HA3 0.266 4.226 3.960 -0.000 0.000 0.281 151 G C 0.178 175.218 174.900 0.233 0.000 1.386 151 G CA -0.444 44.767 45.100 0.185 0.000 0.959 151 G HN 0.522 nan 8.290 nan 0.000 0.522 152 F N 0.057 120.059 119.950 0.086 0.000 2.087 152 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 152 F C 2.545 178.389 175.800 0.075 0.000 1.100 152 F CA 2.562 60.608 58.000 0.077 0.000 1.226 152 F CB -0.021 39.025 39.000 0.076 0.000 0.983 152 F HN 0.183 nan 8.300 nan 0.000 0.479 153 V N -0.113 119.869 119.914 0.113 0.000 2.591 153 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 153 V C 1.944 177.965 176.094 -0.123 0.000 1.053 153 V CA 2.205 64.431 62.300 -0.123 0.000 1.068 153 V CB -0.608 31.094 31.823 -0.201 0.000 0.689 153 V HN 0.328 nan 8.190 nan 0.000 0.462 154 D N 0.740 121.231 120.400 0.151 0.000 2.116 154 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 154 D C 2.125 178.571 176.300 0.243 0.000 0.998 154 D CA 2.371 56.641 54.000 0.451 0.000 0.836 154 D CB -0.157 40.954 40.800 0.519 0.000 0.951 154 D HN 0.538 nan 8.370 nan 0.000 0.449 155 I N 1.513 122.139 120.570 0.094 0.000 2.226 155 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 155 I C 2.658 178.756 176.117 -0.031 0.000 1.100 155 I CA 0.992 62.300 61.300 0.013 0.000 1.374 155 I CB -0.243 37.749 38.000 -0.013 0.000 1.057 155 I HN -0.077 nan 8.210 nan 0.000 0.413 156 A N 0.107 122.859 122.820 -0.113 0.000 1.972 156 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 156 A C 2.149 179.812 177.584 0.133 0.000 1.169 156 A CA 1.657 53.641 52.037 -0.089 0.000 0.635 156 A CB -0.376 18.496 19.000 -0.213 0.000 0.810 156 A HN 0.411 nan 8.150 nan 0.000 0.446 157 L N -1.974 119.368 121.223 0.198 0.000 2.445 157 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 157 L C 2.165 179.354 176.870 0.533 0.000 1.053 157 L CA 1.179 56.271 54.840 0.421 0.000 0.841 157 L CB -0.213 42.021 42.059 0.291 0.000 1.074 157 L HN 0.076 nan 8.230 nan 0.000 0.479 158 V N 1.478 121.622 119.914 0.385 0.000 2.469 158 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 158 V C -0.569 175.565 176.094 0.067 0.000 1.064 158 V CA 1.873 64.248 62.300 0.124 0.000 1.066 158 V CB -0.877 30.837 31.823 -0.182 0.000 0.667 158 V HN 0.317 nan 8.190 nan 0.000 0.461 159 P HA -0.132 nan 4.420 nan 0.000 0.218 159 P C 1.358 178.568 177.300 -0.150 0.000 1.148 159 P CA 1.509 64.520 63.100 -0.148 0.000 0.822 159 P CB -0.192 31.296 31.700 -0.354 0.000 0.784 160 F N -2.679 117.309 119.950 0.062 0.000 2.408 160 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 160 F C 2.271 178.094 175.800 0.038 0.000 1.090 160 F CA 0.825 58.918 58.000 0.155 0.000 1.427 160 F CB -1.273 37.936 39.000 0.348 0.000 1.070 160 F HN -0.060 nan 8.300 nan 0.000 0.549 161 Y N 1.564 121.719 120.300 -0.241 0.000 2.256 161 Y HA -0.314 4.236 4.550 0.000 0.000 0.288 161 Y C 2.685 178.368 175.900 -0.360 0.000 1.155 161 Y CA 1.940 59.540 58.100 -0.833 0.000 1.203 161 Y CB -0.861 37.325 38.460 -0.457 0.000 0.980 161 Y HN 0.155 nan 8.280 nan 0.000 0.530 162 T N -4.084 110.451 114.554 -0.033 0.000 3.007 162 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 162 T C 1.258 175.971 174.700 0.022 0.000 1.107 162 T CA 1.091 63.187 62.100 -0.006 0.000 1.118 162 T CB -0.715 68.216 68.868 0.105 0.000 0.889 162 T HN 0.455 nan 8.240 nan 0.000 0.506 163 W N -0.111 121.092 121.300 -0.162 0.000 3.256 163 W HA 0.473 5.133 4.660 -0.000 0.000 0.269 163 W C 1.170 177.439 176.519 -0.415 0.000 1.310 163 W CA -1.623 55.524 57.345 -0.330 0.000 1.673 163 W CB -0.517 28.718 29.460 -0.376 0.000 1.115 163 W HN 0.128 nan 8.180 nan 0.000 0.686 164 F N 1.028 120.878 119.950 -0.167 0.000 2.102 164 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 164 F C 2.406 178.169 175.800 -0.063 0.000 1.105 164 F CA 1.193 59.175 58.000 -0.030 0.000 1.239 164 F CB -1.334 37.661 39.000 -0.008 0.000 0.991 164 F HN -0.104 nan 8.300 nan 0.000 0.474 165 K N 0.215 120.654 120.400 0.064 0.000 2.074 165 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 165 K C 2.217 178.835 176.600 0.029 0.000 1.048 165 K CA 1.383 57.670 56.287 0.002 0.000 0.926 165 K CB -0.262 32.206 32.500 -0.054 0.000 0.713 165 K HN 0.175 nan 8.250 nan 0.000 0.444 166 A N 0.420 123.254 122.820 0.024 0.000 1.858 166 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 166 A C 1.938 179.659 177.584 0.227 0.000 1.190 166 A CA 1.447 53.535 52.037 0.085 0.000 0.617 166 A CB -0.922 17.965 19.000 -0.188 0.000 0.827 166 A HN 0.381 nan 8.150 nan 0.000 0.443 167 Y N 0.541 120.945 120.300 0.173 0.000 2.128 167 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 167 Y C 2.473 178.369 175.900 -0.006 0.000 1.154 167 Y CA 1.285 59.421 58.100 0.060 0.000 1.149 167 Y CB -1.052 37.322 38.460 -0.144 0.000 0.976 167 Y HN 0.498 nan 8.280 nan 0.000 0.505 168 E N -0.955 119.328 120.200 0.138 0.000 2.072 168 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 168 E C 2.066 178.657 176.600 -0.015 0.000 0.985 168 E CA 1.820 58.243 56.400 0.038 0.000 0.801 168 E CB -0.293 29.419 29.700 0.020 0.000 0.750 168 E HN 0.411 nan 8.360 nan 0.000 0.452 169 T N 0.842 115.338 114.554 -0.097 0.000 2.732 169 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 169 T C 1.543 176.096 174.700 -0.245 0.000 1.040 169 T CA 1.043 62.992 62.100 -0.251 0.000 1.145 169 T CB -0.326 68.286 68.868 -0.426 0.000 0.866 169 T HN 0.073 nan 8.240 nan 0.000 0.427 170 F N 1.464 121.500 119.950 0.143 0.000 2.407 170 F HA 0.248 4.775 4.527 -0.000 0.000 0.299 170 F C 2.552 178.407 175.800 0.093 0.000 1.097 170 F CA 0.227 58.303 58.000 0.126 0.000 1.422 170 F CB -0.987 38.114 39.000 0.169 0.000 1.067 170 F HN 0.229 nan 8.300 nan 0.000 0.539 171 G N -1.311 107.615 108.800 0.210 0.000 2.551 171 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.216 171 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.216 171 G C 0.717 175.650 174.900 0.054 0.000 1.137 171 G CA 0.817 45.979 45.100 0.103 0.000 0.798 171 G HN 0.210 nan 8.290 nan 0.000 0.536 172 T N -0.667 113.912 114.554 0.041 0.000 3.970 172 T HA -0.191 4.159 4.350 -0.000 0.000 0.361 172 T C -0.085 174.622 174.700 0.012 0.000 0.758 172 T CA 1.185 63.296 62.100 0.019 0.000 1.940 172 T CB -2.144 66.738 68.868 0.024 0.000 1.821 172 T HN 0.969 nan 8.240 nan 0.000 0.818 173 L N -2.634 118.594 121.223 0.008 0.000 2.341 173 L HA 0.903 5.243 4.340 -0.000 0.000 0.254 173 L C -0.540 176.336 176.870 0.011 0.000 1.040 173 L CA -1.279 53.566 54.840 0.009 0.000 0.837 173 L CB 2.425 44.487 42.059 0.005 0.000 1.425 173 L HN 0.026 nan 8.230 nan 0.000 0.414 174 N N -0.075 118.636 118.700 0.018 0.000 2.519 174 N HA 0.513 5.253 4.740 -0.000 0.000 0.286 174 N C 0.118 175.649 175.510 0.034 0.000 1.079 174 N CA -0.534 52.532 53.050 0.027 0.000 0.878 174 N CB 1.534 40.039 38.487 0.030 0.000 1.375 174 N HN 0.814 nan 8.380 nan 0.000 0.514 175 I N 1.650 122.240 120.570 0.032 0.000 2.406 175 I HA -0.090 4.080 4.170 -0.000 0.000 0.249 175 I C 2.095 178.265 176.117 0.088 0.000 1.122 175 I CA 0.679 61.990 61.300 0.018 0.000 1.431 175 I CB -0.028 37.918 38.000 -0.089 0.000 1.087 175 I HN 0.688 nan 8.210 nan 0.000 0.424 176 E N 1.119 121.403 120.200 0.141 0.000 2.209 176 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 176 E C 2.201 178.871 176.600 0.116 0.000 0.993 176 E CA 1.599 58.100 56.400 0.168 0.000 0.819 176 E CB 0.114 29.918 29.700 0.174 0.000 0.745 176 E HN 0.535 nan 8.360 nan 0.000 0.477 177 S N -0.102 115.648 115.700 0.082 0.000 2.414 177 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 177 S C 1.636 176.269 174.600 0.056 0.000 1.022 177 S CA 0.510 58.748 58.200 0.062 0.000 0.958 177 S CB 0.058 63.285 63.200 0.046 0.000 0.797 177 S HN 0.203 nan 8.310 nan 0.000 0.493 178 E N 0.287 120.518 120.200 0.052 0.000 2.190 178 E HA 0.136 4.486 4.350 -0.000 0.000 0.191 178 E C 0.069 176.703 176.600 0.056 0.000 0.978 178 E CA 0.429 56.853 56.400 0.040 0.000 0.839 178 E CB 0.101 29.812 29.700 0.019 0.000 0.787 178 E HN 0.517 nan 8.360 nan 0.000 0.473 179 C N 1.974 121.327 119.300 0.088 0.000 3.445 179 C HA 0.273 4.732 4.460 -0.000 0.000 0.213 179 C C -1.777 173.348 174.990 0.226 0.000 1.319 179 C CA -1.162 57.944 59.018 0.146 0.000 1.402 179 C CB 0.658 28.474 27.740 0.128 0.000 1.819 179 C HN 0.159 nan 8.230 nan 0.000 0.491 180 P HA -0.097 nan 4.420 nan 0.000 0.216 180 P C 1.676 179.087 177.300 0.186 0.000 1.153 180 P CA 1.433 64.633 63.100 0.167 0.000 0.848 180 P CB 0.369 32.133 31.700 0.107 0.000 0.787 181 K N -0.929 119.567 120.400 0.159 0.000 2.057 181 K HA -0.096 4.223 4.320 -0.000 0.000 0.207 181 K C 1.918 178.648 176.600 0.217 0.000 1.049 181 K CA 1.248 57.613 56.287 0.130 0.000 0.931 181 K CB -1.455 31.079 32.500 0.057 0.000 0.714 181 K HN 0.066 nan 8.250 nan 0.000 0.440 182 F N 0.207 120.260 119.950 0.171 0.000 2.069 182 F HA -0.235 4.292 4.527 0.000 0.000 0.298 182 F C 1.802 177.865 175.800 0.437 0.000 1.113 182 F CA 1.216 59.411 58.000 0.325 0.000 1.214 182 F CB -0.133 39.057 39.000 0.317 0.000 0.978 182 F HN -0.055 nan 8.300 nan 0.000 0.474 183 I N 0.642 121.606 120.570 0.656 0.000 2.226 183 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 183 I C 2.601 178.863 176.117 0.243 0.000 1.100 183 I CA 1.437 63.056 61.300 0.531 0.000 1.374 183 I CB -1.298 36.985 38.000 0.471 0.000 1.057 183 I HN 0.210 nan 8.210 nan 0.000 0.413 184 A N -0.750 122.184 122.820 0.190 0.000 1.933 184 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 184 A C 2.245 179.844 177.584 0.026 0.000 1.175 184 A CA 1.727 53.811 52.037 0.078 0.000 0.628 184 A CB -1.403 17.637 19.000 0.066 0.000 0.814 184 A HN 0.675 nan 8.150 nan 0.000 0.444 185 W N 0.651 121.871 121.300 -0.132 0.000 2.409 185 W HA 0.019 4.679 4.660 -0.000 0.000 0.299 185 W C 2.239 178.637 176.519 -0.201 0.000 1.203 185 W CA 1.687 58.908 57.345 -0.207 0.000 1.298 185 W CB -0.336 28.940 29.460 -0.307 0.000 1.127 185 W HN 0.314 nan 8.180 nan 0.000 0.528 186 A N 1.118 123.522 122.820 -0.693 0.000 1.892 186 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 186 A C 1.953 179.015 177.584 -0.870 0.000 1.188 186 A CA 2.389 53.748 52.037 -1.130 0.000 0.631 186 A CB -0.931 17.535 19.000 -0.889 0.000 0.822 186 A HN 0.402 nan 8.150 nan 0.000 0.447 187 K N -0.807 119.276 120.400 -0.529 0.000 2.147 187 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 187 K C 2.348 178.783 176.600 -0.275 0.000 1.049 187 K CA 1.347 57.425 56.287 -0.348 0.000 0.936 187 K CB -0.129 32.280 32.500 -0.152 0.000 0.722 187 K HN 0.447 nan 8.250 nan 0.000 0.446 188 R N -0.167 120.169 120.500 -0.273 0.000 2.066 188 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 188 R C 2.452 178.686 176.300 -0.109 0.000 1.131 188 R CA 1.538 57.536 56.100 -0.169 0.000 0.955 188 R CB -0.674 29.519 30.300 -0.179 0.000 0.851 188 R HN 0.260 nan 8.270 nan 0.000 0.432 189 C N 0.989 120.145 119.300 -0.240 0.000 2.403 189 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 189 C C 2.468 177.339 174.990 -0.199 0.000 1.248 189 C CA 0.402 59.301 59.018 -0.199 0.000 1.762 189 C CB -0.882 26.568 27.740 -0.484 0.000 2.014 189 C HN 0.428 nan 8.230 nan 0.000 0.486 190 L N 0.725 121.786 121.223 -0.270 0.000 2.456 190 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 190 L C 2.297 179.100 176.870 -0.113 0.000 1.148 190 L CA 1.615 56.336 54.840 -0.198 0.000 0.825 190 L CB -0.995 40.925 42.059 -0.231 0.000 0.937 190 L HN 0.482 nan 8.230 nan 0.000 0.450 191 Q N -0.419 119.329 119.800 -0.087 0.000 2.425 191 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 191 Q C 0.623 176.605 176.000 -0.030 0.000 0.933 191 Q CA 0.243 56.018 55.803 -0.047 0.000 0.939 191 Q CB 0.336 29.055 28.738 -0.031 0.000 1.044 191 Q HN 0.274 nan 8.270 nan 0.000 0.513 192 K N 1.287 121.664 120.400 -0.037 0.000 2.227 192 K HA 0.046 4.366 4.320 -0.000 0.000 0.280 192 K C 0.913 177.481 176.600 -0.053 0.000 1.041 192 K CA -0.040 56.223 56.287 -0.040 0.000 0.905 192 K CB 0.852 33.312 32.500 -0.067 0.000 1.068 192 K HN -0.065 nan 8.250 nan 0.000 0.470 193 E N 1.606 121.780 120.200 -0.043 0.000 2.160 193 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 193 E C 1.022 177.595 176.600 -0.044 0.000 0.991 193 E CA 1.632 58.008 56.400 -0.041 0.000 0.810 193 E CB 0.214 29.895 29.700 -0.033 0.000 0.742 193 E HN 0.742 nan 8.360 nan 0.000 0.466 194 S N -0.835 114.836 115.700 -0.049 0.000 2.453 194 S HA -0.059 4.410 4.470 -0.000 0.000 0.231 194 S C 1.894 176.464 174.600 -0.049 0.000 1.005 194 S CA 0.788 58.962 58.200 -0.044 0.000 0.949 194 S CB 0.166 63.336 63.200 -0.049 0.000 0.774 194 S HN 0.086 nan 8.310 nan 0.000 0.510 195 V N 1.909 121.783 119.914 -0.067 0.000 2.374 195 V HA 0.166 4.286 4.120 -0.000 0.000 0.241 195 V C 3.076 179.131 176.094 -0.065 0.000 1.034 195 V CA 1.117 63.371 62.300 -0.076 0.000 1.037 195 V CB -1.342 30.412 31.823 -0.114 0.000 0.682 195 V HN 0.576 nan 8.190 nan 0.000 0.463 196 A N 0.407 123.188 122.820 -0.064 0.000 1.948 196 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 196 A C 2.289 179.845 177.584 -0.046 0.000 1.177 196 A CA 2.291 54.296 52.037 -0.053 0.000 0.636 196 A CB -0.440 18.530 19.000 -0.050 0.000 0.815 196 A HN 0.443 nan 8.150 nan 0.000 0.449 197 K N -0.482 119.891 120.400 -0.046 0.000 2.361 197 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 197 K C 1.265 177.838 176.600 -0.045 0.000 1.039 197 K CA 1.231 57.488 56.287 -0.049 0.000 1.001 197 K CB -0.066 32.406 32.500 -0.047 0.000 0.795 197 K HN 0.371 nan 8.250 nan 0.000 0.495 198 S N 0.623 116.305 115.700 -0.029 0.000 2.503 198 S HA 0.246 4.716 4.470 -0.000 0.000 0.217 198 S C 0.603 175.196 174.600 -0.012 0.000 0.999 198 S CA -0.199 57.994 58.200 -0.012 0.000 0.914 198 S CB 0.286 63.487 63.200 0.001 0.000 0.782 198 S HN 0.170 nan 8.310 nan 0.000 0.520 199 L N 3.914 125.126 121.223 -0.017 0.000 2.282 199 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 199 L C -2.272 174.604 176.870 0.010 0.000 1.033 199 L CA -1.929 52.913 54.840 0.003 0.000 0.807 199 L CB 0.873 42.936 42.059 0.007 0.000 1.209 199 L HN 0.013 nan 8.230 nan 0.000 0.423 200 P HA 0.126 nan 4.420 nan 0.000 0.274 200 P C -0.897 176.425 177.300 0.037 0.000 1.256 200 P CA -0.549 62.575 63.100 0.041 0.000 0.795 200 P CB 0.887 32.693 31.700 0.177 0.000 1.038 201 D N 0.412 120.817 120.400 0.008 0.000 2.382 201 D HA 0.027 4.667 4.640 -0.000 0.000 0.245 201 D C 1.521 177.824 176.300 0.004 0.000 1.120 201 D CA 0.058 54.061 54.000 0.004 0.000 0.890 201 D CB 0.645 41.433 40.800 -0.020 0.000 1.201 201 D HN 0.342 nan 8.370 nan 0.000 0.433 202 Q N 0.981 120.765 119.800 -0.026 0.000 2.096 202 Q HA -0.305 4.034 4.340 -0.000 0.000 0.208 202 Q C 1.662 177.645 176.000 -0.027 0.000 0.993 202 Q CA 1.625 57.387 55.803 -0.068 0.000 0.862 202 Q CB -0.004 28.658 28.738 -0.126 0.000 0.915 202 Q HN 0.372 nan 8.270 nan 0.000 0.416 203 Q N 0.904 120.693 119.800 -0.018 0.000 2.077 203 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 203 Q C 1.701 177.743 176.000 0.070 0.000 0.989 203 Q CA 1.702 57.510 55.803 0.008 0.000 0.853 203 Q CB 0.009 28.733 28.738 -0.025 0.000 0.907 203 Q HN 0.076 nan 8.270 nan 0.000 0.418 204 K N -0.180 120.252 120.400 0.052 0.000 2.063 204 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 204 K C 2.117 178.862 176.600 0.241 0.000 1.048 204 K CA 1.391 57.740 56.287 0.103 0.000 0.928 204 K CB -1.303 31.188 32.500 -0.016 0.000 0.713 204 K HN 0.345 nan 8.250 nan 0.000 0.442 205 V N 0.308 120.298 119.914 0.127 0.000 2.548 205 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 205 V C 2.196 178.184 176.094 -0.177 0.000 1.055 205 V CA 1.267 63.511 62.300 -0.094 0.000 1.065 205 V CB -0.513 31.045 31.823 -0.442 0.000 0.681 205 V HN 0.309 nan 8.190 nan 0.000 0.462 206 Y N 1.565 121.756 120.300 -0.182 0.000 2.114 206 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 206 Y C 2.513 178.371 175.900 -0.070 0.000 1.165 206 Y CA 2.657 60.666 58.100 -0.152 0.000 1.148 206 Y CB -0.288 38.092 38.460 -0.132 0.000 0.972 206 Y HN 0.452 nan 8.280 nan 0.000 0.504 207 E N -0.546 119.735 120.200 0.135 0.000 2.110 207 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 207 E C 1.979 178.576 176.600 -0.005 0.000 0.988 207 E CA 1.407 57.867 56.400 0.099 0.000 0.804 207 E CB -0.491 29.315 29.700 0.176 0.000 0.745 207 E HN 0.589 nan 8.360 nan 0.000 0.458 208 F N 1.028 120.910 119.950 -0.112 0.000 2.075 208 F HA -0.193 4.334 4.527 0.000 0.000 0.297 208 F C 1.814 177.415 175.800 -0.331 0.000 1.113 208 F CA 1.329 59.237 58.000 -0.154 0.000 1.218 208 F CB -0.176 38.682 39.000 -0.237 0.000 0.984 208 F HN -0.007 nan 8.300 nan 0.000 0.472 209 I N 0.710 120.857 120.570 -0.706 0.000 2.361 209 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 209 I C 2.532 178.175 176.117 -0.789 0.000 1.133 209 I CA 1.633 62.326 61.300 -1.012 0.000 1.413 209 I CB -1.204 36.142 38.000 -1.090 0.000 1.073 209 I HN 0.426 nan 8.210 nan 0.000 0.424 210 M N 1.182 120.410 119.600 -0.620 0.000 2.065 210 M HA -0.274 4.206 4.480 -0.000 0.000 0.259 210 M C 1.743 177.866 176.300 -0.296 0.000 1.069 210 M CA 2.192 57.247 55.300 -0.407 0.000 1.110 210 M CB -0.246 32.166 32.600 -0.314 0.000 1.328 210 M HN 0.111 nan 8.290 nan 0.000 0.405 211 D N 0.517 120.753 120.400 -0.274 0.000 2.144 211 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 211 D C 1.891 178.040 176.300 -0.252 0.000 0.978 211 D CA 0.983 54.864 54.000 -0.198 0.000 0.833 211 D CB -0.524 40.199 40.800 -0.129 0.000 0.961 211 D HN 0.306 nan 8.370 nan 0.000 0.470 212 L N 1.109 122.070 121.223 -0.436 0.000 2.079 212 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 212 L C 2.122 178.880 176.870 -0.186 0.000 1.081 212 L CA 1.591 56.207 54.840 -0.374 0.000 0.752 212 L CB -0.254 41.418 42.059 -0.644 0.000 0.896 212 L HN -0.111 nan 8.230 nan 0.000 0.433 213 R N -0.835 119.518 120.500 -0.245 0.000 2.075 213 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 213 R C 2.234 178.471 176.300 -0.104 0.000 1.126 213 R CA 1.256 57.263 56.100 -0.155 0.000 0.963 213 R CB -0.206 29.895 30.300 -0.332 0.000 0.858 213 R HN 0.380 nan 8.270 nan 0.000 0.435 214 K N 0.774 121.109 120.400 -0.108 0.000 1.991 214 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 214 K C 2.028 178.601 176.600 -0.045 0.000 1.049 214 K CA 1.339 57.590 56.287 -0.060 0.000 0.932 214 K CB -0.162 32.309 32.500 -0.049 0.000 0.717 214 K HN -0.125 nan 8.250 nan 0.000 0.441 215 K N 1.019 121.388 120.400 -0.053 0.000 2.044 215 K HA -0.230 4.090 4.320 -0.000 0.000 0.224 215 K C 1.961 178.548 176.600 -0.022 0.000 1.056 215 K CA 1.784 58.050 56.287 -0.034 0.000 0.962 215 K CB -0.587 31.888 32.500 -0.041 0.000 0.730 215 K HN -0.035 nan 8.250 nan 0.000 0.453 216 L N -1.711 119.500 121.223 -0.020 0.000 1.961 216 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 216 L C 1.407 178.263 176.870 -0.022 0.000 1.075 216 L CA 2.014 56.845 54.840 -0.015 0.000 0.749 216 L CB -1.074 40.981 42.059 -0.005 0.000 0.890 216 L HN 0.607 nan 8.230 nan 0.000 0.433 217 G N -1.063 107.719 108.800 -0.029 0.000 2.408 217 G HA2 0.029 3.989 3.960 -0.000 0.000 0.682 217 G HA3 0.029 3.989 3.960 -0.000 0.000 0.682 217 G C -0.952 173.926 174.900 -0.036 0.000 1.303 217 G CA -0.484 44.599 45.100 -0.028 0.000 0.966 217 G HN 0.259 nan 8.290 nan 0.000 0.560 218 I N -0.686 119.867 120.570 -0.027 0.000 2.304 218 I HA 0.755 4.925 4.170 -0.000 0.000 0.291 218 I C 0.388 176.504 176.117 -0.002 0.000 1.018 218 I CA -0.106 61.186 61.300 -0.013 0.000 1.260 218 I CB 0.285 38.280 38.000 -0.008 0.000 1.390 218 I HN 1.270 nan 8.210 nan 0.000 0.475 219 E N 0.000 120.201 120.200 0.002 0.000 2.725 219 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 219 E CA 0.000 56.411 56.400 0.018 0.000 0.976 219 E CB 0.000 29.723 29.700 0.038 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440