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 2gq2_1_D DATA FIRST_RESID 4 DATA SEQUENCE TAPLRVQLIA KTDFLAPPDV PWTTDADGGP ALVEFAGRAC YQSWSKPNPK DATA SEQUENCE TATNAGYLRH IXDVGHFSVL EHASVSFYIT GISRSCTHEL IRHRHFSYSQ DATA SEQUENCE LSQRYXXXXX XRVVVPPGXE DDADLRHILT EAADAARATY SELLAKLEAX DATA SEQUENCE XXXXXXXXLR RKQARQAARA VXPNATETRI VVTGNYRAWR HFIAXRASEH DATA SEQUENCE ADVEIRRLAI ECLRQLAAVA PAVFADFEVT TLADGTEVAT S 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.696 174.700 -0.007 0.000 1.109 4 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 5 A N 2.311 125.123 122.820 -0.013 0.000 2.353 5 A HA 0.883 5.201 4.320 -0.003 0.000 0.299 5 A C -2.919 174.651 177.584 -0.024 0.000 1.089 5 A CA -1.581 50.445 52.037 -0.018 0.000 0.736 5 A CB 1.048 20.034 19.000 -0.023 0.000 1.195 5 A HN 0.766 nan 8.150 nan 0.000 0.447 6 P HA 0.395 nan 4.420 nan 0.000 0.279 6 P C -0.366 176.910 177.300 -0.041 0.000 1.252 6 P CA -0.580 62.503 63.100 -0.028 0.000 0.811 6 P CB 0.895 32.582 31.700 -0.022 0.000 1.035 7 L N 2.118 123.315 121.223 -0.044 0.000 2.499 7 L HA 0.220 4.558 4.340 -0.003 0.000 0.273 7 L C 0.387 177.220 176.870 -0.061 0.000 1.195 7 L CA 0.620 55.425 54.840 -0.058 0.000 0.882 7 L CB -0.470 41.555 42.059 -0.057 0.000 1.133 7 L HN 0.425 nan 8.230 nan 0.000 0.483 8 R N 3.584 124.036 120.500 -0.079 0.000 2.538 8 R HA 0.693 5.031 4.340 -0.003 0.000 0.292 8 R C -1.942 174.306 176.300 -0.086 0.000 1.008 8 R CA -0.665 55.393 56.100 -0.070 0.000 0.896 8 R CB 1.667 31.933 30.300 -0.056 0.000 1.187 8 R HN 0.510 nan 8.270 nan 0.000 0.440 9 V N 5.235 125.112 119.914 -0.063 0.000 2.378 9 V HA 0.340 4.458 4.120 -0.003 0.000 0.288 9 V C -0.651 175.495 176.094 0.086 0.000 1.016 9 V CA -0.644 61.628 62.300 -0.047 0.000 0.840 9 V CB 1.566 33.269 31.823 -0.201 0.000 0.994 9 V HN 0.757 nan 8.190 nan 0.000 0.431 10 Q N 4.457 124.376 119.800 0.198 0.000 2.322 10 Q HA 0.559 4.897 4.340 -0.003 0.000 0.265 10 Q C -0.723 175.460 176.000 0.305 0.000 0.985 10 Q CA -0.711 55.229 55.803 0.229 0.000 0.849 10 Q CB 3.048 31.912 28.738 0.209 0.000 1.274 10 Q HN 0.662 nan 8.270 nan 0.000 0.449 11 L N 4.841 126.171 121.223 0.178 0.000 2.369 11 L HA 0.192 4.530 4.340 -0.003 0.000 0.279 11 L C 0.542 177.362 176.870 -0.083 0.000 1.108 11 L CA 0.154 54.910 54.840 -0.141 0.000 0.852 11 L CB 0.319 42.251 42.059 -0.212 0.000 1.169 11 L HN 0.809 nan 8.230 nan 0.000 0.452 12 I N 2.204 122.712 120.570 -0.103 0.000 4.288 12 I HA 0.592 4.761 4.170 -0.003 0.000 0.331 12 I C 0.342 176.428 176.117 -0.051 0.000 1.322 12 I CA -0.085 61.195 61.300 -0.033 0.000 1.149 12 I CB 0.529 38.539 38.000 0.017 0.000 1.112 12 I HN 0.515 nan 8.210 nan 0.000 0.403 13 A N 1.848 124.614 122.820 -0.090 0.000 2.547 13 A HA 0.792 5.111 4.320 -0.003 0.000 0.297 13 A C -0.929 176.619 177.584 -0.060 0.000 1.056 13 A CA -0.619 51.388 52.037 -0.051 0.000 0.688 13 A CB 1.505 20.496 19.000 -0.016 0.000 1.282 13 A HN 0.355 nan 8.150 nan 0.000 0.400 14 K N -0.189 120.202 120.400 -0.014 0.000 2.499 14 K HA 0.740 5.058 4.320 -0.003 0.000 0.277 14 K C -0.951 175.676 176.600 0.045 0.000 1.025 14 K CA -0.764 55.536 56.287 0.022 0.000 0.900 14 K CB 1.122 33.637 32.500 0.026 0.000 1.494 14 K HN 0.386 nan 8.250 nan 0.000 0.442 15 T N 1.310 115.905 114.554 0.068 0.000 2.851 15 T HA 0.057 4.405 4.350 -0.003 0.000 0.298 15 T C -0.823 173.935 174.700 0.097 0.000 0.977 15 T CA 0.193 62.337 62.100 0.073 0.000 1.126 15 T CB 0.485 69.390 68.868 0.061 0.000 0.916 15 T HN 0.539 nan 8.240 nan 0.000 0.529 16 D N 2.128 122.582 120.400 0.089 0.000 2.373 16 D HA 0.282 4.920 4.640 -0.003 0.000 0.227 16 D C -1.120 175.261 176.300 0.134 0.000 1.091 16 D CA -0.679 53.377 54.000 0.093 0.000 0.840 16 D CB 0.214 41.039 40.800 0.042 0.000 1.060 16 D HN 0.277 nan 8.370 nan 0.000 0.502 17 F N 4.505 124.457 119.950 0.004 0.000 2.408 17 F HA 0.455 4.981 4.527 -0.002 0.000 0.344 17 F C -1.027 174.756 175.800 -0.029 0.000 1.112 17 F CA -0.956 57.037 58.000 -0.011 0.000 1.096 17 F CB 0.775 39.793 39.000 0.030 0.000 1.129 17 F HN 0.307 nan 8.300 nan 0.000 0.486 18 L N 7.272 127.986 121.223 -0.848 0.000 2.384 18 L HA 0.502 4.841 4.340 -0.003 0.000 0.261 18 L C 0.133 176.399 176.870 -1.008 0.000 1.024 18 L CA -0.936 53.492 54.840 -0.688 0.000 0.899 18 L CB 0.886 42.722 42.059 -0.371 0.000 1.243 18 L HN 0.795 nan 8.230 nan 0.000 0.449 19 A N 4.435 126.679 122.820 -0.960 0.000 2.540 19 A HA 0.391 4.709 4.320 -0.003 0.000 0.239 19 A C -2.087 175.293 177.584 -0.339 0.000 1.061 19 A CA -0.593 51.103 52.037 -0.568 0.000 0.758 19 A CB -0.527 18.474 19.000 0.001 0.000 0.991 19 A HN 0.415 nan 8.150 nan 0.000 0.502 20 P HA 0.286 nan 4.420 nan 0.000 0.282 20 P C -2.336 174.910 177.300 -0.089 0.000 1.274 20 P CA -1.546 61.443 63.100 -0.185 0.000 0.770 20 P CB 0.700 32.297 31.700 -0.170 0.000 0.867 21 P HA -0.093 nan 4.420 nan 0.000 0.223 21 P C 0.423 177.695 177.300 -0.046 0.000 1.151 21 P CA 1.241 64.307 63.100 -0.056 0.000 0.787 21 P CB 0.119 31.784 31.700 -0.058 0.000 0.788 22 D N -1.328 119.037 120.400 -0.058 0.000 2.349 22 D HA 0.005 4.643 4.640 -0.003 0.000 0.224 22 D C 0.252 176.499 176.300 -0.090 0.000 1.029 22 D CA 0.411 54.376 54.000 -0.057 0.000 0.879 22 D CB -0.140 40.630 40.800 -0.050 0.000 0.906 22 D HN 0.037 nan 8.370 nan 0.000 0.528 23 V N 2.868 122.708 119.914 -0.123 0.000 2.432 23 V HA 0.201 4.319 4.120 -0.003 0.000 0.275 23 V C -1.925 174.091 176.094 -0.131 0.000 1.043 23 V CA -1.387 60.749 62.300 -0.273 0.000 0.925 23 V CB 1.545 33.103 31.823 -0.442 0.000 0.985 23 V HN -0.013 nan 8.190 nan 0.000 0.466 24 P HA 0.134 nan 4.420 nan 0.000 0.230 24 P C -0.899 176.548 177.300 0.245 0.000 1.791 24 P CA 0.108 63.249 63.100 0.068 0.000 1.020 24 P CB -0.321 31.437 31.700 0.097 0.000 1.977 25 W N 2.008 123.307 121.300 -0.001 0.000 3.573 25 W HA 0.451 5.109 4.660 -0.003 0.000 0.306 25 W C -1.456 175.119 176.519 0.093 0.000 1.227 25 W CA -0.130 57.277 57.345 0.103 0.000 1.212 25 W CB 1.388 30.977 29.460 0.216 0.000 1.331 25 W HN -0.126 nan 8.180 nan 0.000 0.524 26 T N 2.965 117.100 114.554 -0.699 0.000 2.916 26 T HA 0.856 5.205 4.350 -0.003 0.000 0.292 26 T C -0.905 173.070 174.700 -1.207 0.000 1.064 26 T CA -0.756 60.822 62.100 -0.869 0.000 1.011 26 T CB 1.983 70.628 68.868 -0.372 0.000 1.152 26 T HN 0.363 nan 8.240 nan 0.000 0.510 27 T N 1.052 115.100 114.554 -0.842 0.000 2.883 27 T HA 0.325 4.674 4.350 -0.003 0.000 0.301 27 T C -0.297 174.293 174.700 -0.182 0.000 1.158 27 T CA -0.869 60.980 62.100 -0.419 0.000 1.007 27 T CB 1.501 70.234 68.868 -0.225 0.000 1.186 27 T HN 0.796 nan 8.240 nan 0.000 0.499 28 D N 0.209 120.562 120.400 -0.078 0.000 2.494 28 D HA 0.355 4.994 4.640 -0.003 0.000 0.249 28 D C 0.260 176.567 176.300 0.012 0.000 1.223 28 D CA -0.277 53.708 54.000 -0.026 0.000 0.865 28 D CB -0.085 40.713 40.800 -0.002 0.000 0.974 28 D HN 0.574 nan 8.370 nan 0.000 0.491 29 A N 0.544 123.374 122.820 0.017 0.000 2.602 29 A HA 0.579 4.897 4.320 -0.003 0.000 0.290 29 A C -1.355 176.274 177.584 0.075 0.000 1.114 29 A CA -0.717 51.354 52.037 0.057 0.000 0.683 29 A CB 1.981 21.031 19.000 0.084 0.000 1.281 29 A HN 0.232 nan 8.150 nan 0.000 0.416 30 D N -1.144 119.317 120.400 0.100 0.000 2.837 30 D HA 0.685 5.323 4.640 -0.003 0.000 0.294 30 D C 0.759 177.145 176.300 0.144 0.000 1.158 30 D CA 0.397 54.488 54.000 0.152 0.000 1.073 30 D CB 0.215 41.106 40.800 0.152 0.000 1.419 30 D HN 2.003 nan 8.370 nan 0.000 0.584 31 G N -0.890 108.028 108.800 0.197 0.000 2.581 31 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.291 31 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.291 31 G C 1.071 176.042 174.900 0.119 0.000 1.277 31 G CA 1.491 46.696 45.100 0.175 0.000 0.959 31 G HN 1.205 nan 8.290 nan 0.000 0.554 32 G N 0.487 109.371 108.800 0.139 0.000 2.446 32 G HA2 0.033 3.991 3.960 -0.003 0.000 0.217 32 G HA3 0.033 3.991 3.960 -0.003 0.000 0.217 32 G C 0.187 175.163 174.900 0.125 0.000 1.168 32 G CA 2.252 47.402 45.100 0.083 0.000 0.771 32 G HN 0.686 nan 8.290 nan 0.000 0.551 33 P HA -0.052 nan 4.420 nan 0.000 0.215 33 P C 2.194 179.555 177.300 0.101 0.000 1.153 33 P CA 1.994 65.236 63.100 0.236 0.000 0.853 33 P CB -0.145 31.689 31.700 0.223 0.000 0.788 34 A N -0.574 122.236 122.820 -0.017 0.000 1.877 34 A HA -0.180 4.139 4.320 -0.003 0.000 0.216 34 A C 2.131 179.373 177.584 -0.569 0.000 1.186 34 A CA 1.489 53.416 52.037 -0.184 0.000 0.620 34 A CB -1.697 17.164 19.000 -0.232 0.000 0.822 34 A HN 0.154 nan 8.150 nan 0.000 0.443 35 L N 0.152 120.902 121.223 -0.787 0.000 2.012 35 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 35 L C 2.380 179.178 176.870 -0.120 0.000 1.073 35 L CA 2.069 56.571 54.840 -0.563 0.000 0.748 35 L CB -0.726 41.248 42.059 -0.142 0.000 0.891 35 L HN 0.155 nan 8.230 nan 0.000 0.431 36 V N 0.002 119.910 119.914 -0.010 0.000 2.332 36 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 36 V C 2.641 178.825 176.094 0.150 0.000 1.055 36 V CA 2.122 64.500 62.300 0.130 0.000 1.038 36 V CB -0.720 31.225 31.823 0.204 0.000 0.651 36 V HN 0.653 nan 8.190 nan 0.000 0.450 37 E N -0.468 119.803 120.200 0.120 0.000 2.072 37 E HA -0.250 4.098 4.350 -0.003 0.000 0.191 37 E C 2.147 178.655 176.600 -0.153 0.000 0.985 37 E CA 1.403 57.837 56.400 0.057 0.000 0.801 37 E CB -0.216 29.556 29.700 0.122 0.000 0.750 37 E HN 0.559 nan 8.360 nan 0.000 0.452 38 F N 1.321 121.077 119.950 -0.322 0.000 2.095 38 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 38 F C 2.114 177.791 175.800 -0.205 0.000 1.104 38 F CA 1.830 59.548 58.000 -0.470 0.000 1.232 38 F CB -0.426 38.339 39.000 -0.392 0.000 0.987 38 F HN 0.111 nan 8.300 nan 0.000 0.475 39 A N 0.265 123.094 122.820 0.015 0.000 1.877 39 A HA -0.049 4.270 4.320 -0.003 0.000 0.216 39 A C 2.498 180.030 177.584 -0.086 0.000 1.186 39 A CA 1.684 53.681 52.037 -0.068 0.000 0.620 39 A CB -1.821 17.114 19.000 -0.108 0.000 0.822 39 A HN 0.511 nan 8.150 nan 0.000 0.443 40 G N -0.613 108.207 108.800 0.034 0.000 2.440 40 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.218 40 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.218 40 G C 1.758 176.674 174.900 0.027 0.000 1.154 40 G CA 0.896 46.094 45.100 0.163 0.000 0.767 40 G HN 0.556 nan 8.290 nan 0.000 0.552 41 R N 0.425 120.756 120.500 -0.283 0.000 2.115 41 R HA 0.086 4.424 4.340 -0.003 0.000 0.230 41 R C 2.965 178.694 176.300 -0.952 0.000 1.111 41 R CA 0.854 56.582 56.100 -0.621 0.000 0.976 41 R CB -0.301 29.455 30.300 -0.908 0.000 0.870 41 R HN 0.357 nan 8.270 nan 0.000 0.445 42 A N 0.794 123.140 122.820 -0.789 0.000 1.972 42 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 42 A C 2.336 179.672 177.584 -0.414 0.000 1.169 42 A CA 1.312 53.008 52.037 -0.568 0.000 0.635 42 A CB -0.723 18.084 19.000 -0.322 0.000 0.810 42 A HN 0.436 nan 8.150 nan 0.000 0.446 43 C N -2.568 116.506 119.300 -0.378 0.000 2.411 43 C HA -0.115 4.343 4.460 -0.003 0.000 0.279 43 C C 1.869 176.392 174.990 -0.780 0.000 1.288 43 C CA 0.962 59.664 59.018 -0.527 0.000 1.764 43 C CB -1.519 25.891 27.740 -0.550 0.000 1.974 43 C HN 0.726 nan 8.230 nan 0.000 0.498 44 Y N -1.118 119.006 120.300 -0.293 0.000 2.527 44 Y HA 0.191 4.741 4.550 -0.002 0.000 0.247 44 Y C 0.851 176.517 175.900 -0.390 0.000 1.138 44 Y CA -0.205 57.737 58.100 -0.263 0.000 1.228 44 Y CB -0.288 38.060 38.460 -0.185 0.000 1.252 44 Y HN 0.134 nan 8.280 nan 0.000 0.531 45 Q N 0.502 119.971 119.800 -0.553 0.000 2.451 45 Q HA -0.192 4.146 4.340 -0.003 0.000 0.305 45 Q C 0.480 175.884 176.000 -0.993 0.000 1.345 45 Q CA 1.103 56.346 55.803 -0.934 0.000 0.854 45 Q CB -2.122 26.428 28.738 -0.312 0.000 1.162 45 Q HN 0.549 nan 8.270 nan 0.000 0.440 46 S N -2.792 112.340 115.700 -0.947 0.000 2.849 46 S HA 0.187 4.655 4.470 -0.003 0.000 0.244 46 S C 0.969 175.369 174.600 -0.332 0.000 1.297 46 S CA -0.654 57.269 58.200 -0.461 0.000 1.241 46 S CB -0.500 62.553 63.200 -0.245 0.000 0.958 46 S HN 0.451 nan 8.310 nan 0.000 0.489 47 W N 2.304 123.589 121.300 -0.025 0.000 2.335 47 W HA -0.087 4.571 4.660 -0.003 0.000 0.311 47 W C 1.670 178.293 176.519 0.173 0.000 1.213 47 W CA 0.419 57.799 57.345 0.058 0.000 1.274 47 W CB -0.622 28.877 29.460 0.065 0.000 1.148 47 W HN 0.581 nan 8.180 nan 0.000 0.498 48 S N 1.534 117.422 115.700 0.313 0.000 2.572 48 S HA 0.184 4.652 4.470 -0.003 0.000 0.279 48 S C -0.264 174.429 174.600 0.156 0.000 1.341 48 S CA -0.484 57.838 58.200 0.203 0.000 1.043 48 S CB 0.819 64.097 63.200 0.131 0.000 0.887 48 S HN 0.148 nan 8.310 nan 0.000 0.516 49 K N 3.144 123.625 120.400 0.135 0.000 2.432 49 K HA 0.306 4.624 4.320 -0.003 0.000 0.226 49 K C -1.771 174.866 176.600 0.062 0.000 1.057 49 K CA -1.756 54.595 56.287 0.107 0.000 1.034 49 K CB 0.964 33.542 32.500 0.131 0.000 1.561 49 K HN 0.524 nan 8.250 nan 0.000 0.492 50 P HA -0.139 nan 4.420 nan 0.000 0.220 50 P C -0.212 177.090 177.300 0.003 0.000 1.152 50 P CA 0.760 63.870 63.100 0.017 0.000 0.812 50 P CB 0.204 31.905 31.700 0.002 0.000 0.792 51 N N 0.913 119.610 118.700 -0.006 0.000 2.408 51 N HA 0.095 4.834 4.740 -0.003 0.000 0.257 51 N C -1.765 173.743 175.510 -0.003 0.000 1.064 51 N CA -2.104 50.930 53.050 -0.025 0.000 0.952 51 N CB 1.060 39.504 38.487 -0.072 0.000 1.093 51 N HN -0.143 nan 8.380 nan 0.000 0.490 52 P HA -0.076 nan 4.420 nan 0.000 0.218 52 P C 1.048 178.355 177.300 0.011 0.000 1.149 52 P CA 1.691 64.796 63.100 0.008 0.000 0.817 52 P CB 0.181 31.882 31.700 0.002 0.000 0.785 53 K N -0.241 120.154 120.400 -0.008 0.000 2.283 53 K HA -0.050 4.268 4.320 -0.003 0.000 0.202 53 K C 1.644 178.250 176.600 0.010 0.000 1.048 53 K CA 1.994 58.276 56.287 -0.008 0.000 0.948 53 K CB -1.800 30.680 32.500 -0.034 0.000 0.742 53 K HN 0.475 nan 8.250 nan 0.000 0.458 54 T N -4.814 109.753 114.554 0.021 0.000 3.145 54 T HA 0.570 4.918 4.350 -0.003 0.000 0.281 54 T C 1.637 176.446 174.700 0.181 0.000 1.003 54 T CA 0.476 62.636 62.100 0.101 0.000 0.901 54 T CB 0.736 69.623 68.868 0.031 0.000 1.112 54 T HN 0.292 nan 8.240 nan 0.000 0.535 55 A N 1.879 124.765 122.820 0.109 0.000 2.238 55 A HA 0.379 4.697 4.320 -0.003 0.000 0.208 55 A C 1.406 179.050 177.584 0.100 0.000 1.177 55 A CA 0.489 52.588 52.037 0.103 0.000 0.804 55 A CB -0.659 18.380 19.000 0.065 0.000 0.823 55 A HN 0.681 nan 8.150 nan 0.000 0.482 56 T N -4.369 110.252 114.554 0.113 0.000 2.945 56 T HA 0.256 4.604 4.350 -0.003 0.000 0.286 56 T C 0.917 175.714 174.700 0.162 0.000 1.025 56 T CA -0.289 61.875 62.100 0.106 0.000 1.039 56 T CB 1.185 70.102 68.868 0.082 0.000 1.068 56 T HN 0.213 nan 8.240 nan 0.000 0.497 57 N N 0.751 119.539 118.700 0.146 0.000 2.069 57 N HA -0.195 4.543 4.740 -0.003 0.000 0.191 57 N C 2.096 177.728 175.510 0.204 0.000 1.031 57 N CA 1.525 54.689 53.050 0.190 0.000 0.852 57 N CB -0.466 38.112 38.487 0.151 0.000 1.018 57 N HN 0.794 nan 8.380 nan 0.000 0.423 58 A N 0.573 123.482 122.820 0.148 0.000 1.883 58 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 58 A C 2.363 180.024 177.584 0.129 0.000 1.186 58 A CA 2.050 54.163 52.037 0.128 0.000 0.624 58 A CB -1.417 17.640 19.000 0.094 0.000 0.822 58 A HN 0.500 nan 8.150 nan 0.000 0.444 59 G N -1.982 106.894 108.800 0.127 0.000 2.418 59 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.217 59 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.217 59 G C 1.573 176.558 174.900 0.141 0.000 1.158 59 G CA 1.280 46.446 45.100 0.111 0.000 0.771 59 G HN 0.562 nan 8.290 nan 0.000 0.545 60 Y N 1.109 121.463 120.300 0.090 0.000 2.145 60 Y HA -0.035 4.514 4.550 -0.003 0.000 0.286 60 Y C 2.674 178.657 175.900 0.139 0.000 1.145 60 Y CA 1.364 59.534 58.100 0.116 0.000 1.148 60 Y CB -0.137 38.401 38.460 0.129 0.000 0.981 60 Y HN 0.094 nan 8.280 nan 0.000 0.507 61 L N -0.525 120.839 121.223 0.234 0.000 2.046 61 L HA -0.239 4.099 4.340 -0.003 0.000 0.208 61 L C 2.942 179.833 176.870 0.034 0.000 1.077 61 L CA 1.503 56.431 54.840 0.146 0.000 0.747 61 L CB -1.159 41.010 42.059 0.183 0.000 0.896 61 L HN 0.210 nan 8.230 nan 0.000 0.432 62 R N -0.312 120.212 120.500 0.040 0.000 2.083 62 R HA -0.242 4.096 4.340 -0.003 0.000 0.237 62 R C 2.136 178.403 176.300 -0.055 0.000 1.137 62 R CA 1.965 58.067 56.100 0.003 0.000 0.951 62 R CB -2.083 28.232 30.300 0.024 0.000 0.851 62 R HN 0.584 nan 8.270 nan 0.000 0.434 63 H N 0.127 119.097 119.070 -0.165 0.000 2.321 63 H HA 0.085 4.639 4.556 -0.003 0.000 0.300 63 H C 0.943 176.077 175.328 -0.324 0.000 1.087 63 H CA 1.106 57.006 56.048 -0.247 0.000 1.319 63 H CB -0.284 29.300 29.762 -0.297 0.000 1.379 63 H HN 0.436 nan 8.280 nan 0.000 0.501 67 V N 0.820 120.379 119.914 -0.591 0.000 3.623 67 V HA 0.341 4.459 4.120 -0.003 0.000 0.271 67 V C 1.364 177.030 176.094 -0.713 0.000 1.248 67 V CA 1.654 63.545 62.300 -0.682 0.000 1.156 67 V CB -0.125 31.121 31.823 -0.961 0.000 0.870 67 V HN 0.579 nan 8.190 nan 0.000 0.453 68 G N 0.231 108.577 108.800 -0.757 0.000 2.176 68 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.252 68 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.252 68 G C 0.145 174.602 174.900 -0.739 0.000 1.024 68 G CA 0.475 45.026 45.100 -0.914 0.000 0.755 68 G HN 0.684 nan 8.290 nan 0.000 0.507 69 H N -0.391 118.288 119.070 -0.650 0.000 2.768 69 H HA 0.320 4.874 4.556 -0.002 0.000 0.228 69 H C 1.221 176.393 175.328 -0.261 0.000 1.812 69 H CA -0.766 55.077 56.048 -0.343 0.000 1.273 69 H CB -0.129 29.507 29.762 -0.210 0.000 1.631 69 H HN 0.347 nan 8.280 nan 0.000 0.526 70 F N 0.303 120.297 119.950 0.073 0.000 2.451 70 F HA -0.198 4.327 4.527 -0.004 0.000 0.299 70 F C 2.655 178.463 175.800 0.014 0.000 1.101 70 F CA 0.806 58.826 58.000 0.033 0.000 1.436 70 F CB -0.202 38.805 39.000 0.012 0.000 1.074 70 F HN 0.412 nan 8.300 nan 0.000 0.553 71 S N -0.659 115.123 115.700 0.138 0.000 2.419 71 S HA -0.150 4.318 4.470 -0.003 0.000 0.233 71 S C 2.121 176.720 174.600 -0.002 0.000 1.016 71 S CA 1.091 59.309 58.200 0.030 0.000 0.974 71 S CB -1.093 62.100 63.200 -0.012 0.000 0.786 71 S HN 0.230 nan 8.310 nan 0.000 0.492 72 V N 1.544 121.508 119.914 0.083 0.000 2.720 72 V HA 0.030 4.148 4.120 -0.003 0.000 0.256 72 V C 2.054 178.260 176.094 0.186 0.000 1.082 72 V CA 1.393 63.800 62.300 0.178 0.000 1.101 72 V CB -0.604 31.336 31.823 0.196 0.000 0.693 72 V HN 0.627 nan 8.190 nan 0.000 0.479 73 L N -0.546 120.769 121.223 0.153 0.000 2.376 73 L HA -0.070 4.268 4.340 -0.003 0.000 0.219 73 L C 2.305 179.205 176.870 0.049 0.000 1.133 73 L CA 1.094 56.041 54.840 0.178 0.000 0.816 73 L CB -0.567 41.650 42.059 0.263 0.000 0.933 73 L HN 0.396 nan 8.230 nan 0.000 0.449 74 E N -0.684 119.470 120.200 -0.077 0.000 2.338 74 E HA -0.173 4.175 4.350 -0.003 0.000 0.197 74 E C 1.820 178.279 176.600 -0.235 0.000 1.007 74 E CA 0.506 56.793 56.400 -0.188 0.000 0.849 74 E CB 0.014 29.550 29.700 -0.273 0.000 0.774 74 E HN 0.578 nan 8.360 nan 0.000 0.506 75 H N 0.037 119.085 119.070 -0.037 0.000 2.428 75 H HA 0.141 4.694 4.556 -0.004 0.000 0.296 75 H C 0.746 176.012 175.328 -0.103 0.000 1.062 75 H CA 0.859 56.883 56.048 -0.040 0.000 1.350 75 H CB 0.116 29.882 29.762 0.006 0.000 1.403 75 H HN 0.053 nan 8.280 nan 0.000 0.533 76 A N 1.400 124.128 122.820 -0.154 0.000 2.306 76 A HA 0.511 4.829 4.320 -0.003 0.000 0.314 76 A C 0.131 177.506 177.584 -0.349 0.000 1.164 76 A CA -0.244 51.572 52.037 -0.368 0.000 0.822 76 A CB 0.786 19.296 19.000 -0.816 0.000 1.130 76 A HN 0.308 nan 8.150 nan 0.000 0.496 77 S N 0.184 115.811 115.700 -0.122 0.000 2.595 77 S HA 0.815 5.283 4.470 -0.003 0.000 0.281 77 S C -0.984 173.731 174.600 0.192 0.000 1.117 77 S CA -0.672 57.585 58.200 0.094 0.000 0.873 77 S CB 1.569 64.816 63.200 0.079 0.000 1.108 77 S HN 0.942 nan 8.310 nan 0.000 0.477 78 V N 1.304 121.423 119.914 0.342 0.000 2.789 78 V HA 0.695 4.814 4.120 -0.003 0.000 0.311 78 V C -0.585 175.628 176.094 0.199 0.000 1.073 78 V CA -0.577 61.814 62.300 0.153 0.000 0.921 78 V CB 2.250 34.050 31.823 -0.038 0.000 1.009 78 V HN 1.027 nan 8.190 nan 0.000 0.426 79 S N 3.580 119.250 115.700 -0.050 0.000 2.482 79 S HA 0.819 5.287 4.470 -0.003 0.000 0.303 79 S C -1.013 173.444 174.600 -0.238 0.000 1.091 79 S CA -0.357 57.861 58.200 0.029 0.000 1.057 79 S CB 1.175 64.410 63.200 0.058 0.000 1.031 79 S HN 0.434 nan 8.310 nan 0.000 0.485 80 F N 1.569 121.649 119.950 0.216 0.000 2.538 80 F HA 0.477 5.003 4.527 -0.002 0.000 0.325 80 F C -0.372 175.559 175.800 0.217 0.000 1.066 80 F CA -0.977 57.113 58.000 0.150 0.000 0.946 80 F CB 0.968 40.018 39.000 0.084 0.000 1.199 80 F HN 0.529 nan 8.300 nan 0.000 0.473 81 Y N 3.587 124.029 120.300 0.237 0.000 2.335 81 Y HA 0.675 5.224 4.550 -0.002 0.000 0.339 81 Y C -0.958 175.023 175.900 0.134 0.000 0.987 81 Y CA -1.653 56.536 58.100 0.148 0.000 1.140 81 Y CB 0.594 39.107 38.460 0.087 0.000 1.173 81 Y HN 0.402 nan 8.280 nan 0.000 0.486 82 I N 6.630 127.067 120.570 -0.222 0.000 2.406 82 I HA 0.432 4.601 4.170 -0.003 0.000 0.290 82 I C -0.338 175.527 176.117 -0.421 0.000 0.999 82 I CA -0.593 60.562 61.300 -0.243 0.000 1.124 82 I CB 2.010 39.958 38.000 -0.087 0.000 1.289 82 I HN 0.675 nan 8.210 nan 0.000 0.441 83 T N 0.514 114.853 114.554 -0.357 0.000 2.907 83 T HA 0.668 5.016 4.350 -0.003 0.000 0.290 83 T C 0.595 175.200 174.700 -0.157 0.000 1.066 83 T CA -0.286 61.640 62.100 -0.290 0.000 1.012 83 T CB 1.782 70.463 68.868 -0.311 0.000 1.184 83 T HN 1.036 nan 8.240 nan 0.000 0.522 84 G N 0.355 109.089 108.800 -0.111 0.000 2.246 84 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.273 84 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.273 84 G C -0.216 174.645 174.900 -0.065 0.000 1.055 84 G CA 0.325 45.381 45.100 -0.073 0.000 0.851 84 G HN 1.150 nan 8.290 nan 0.000 0.500 85 I N 1.057 121.586 120.570 -0.069 0.000 2.465 85 I HA 0.616 4.785 4.170 -0.003 0.000 0.291 85 I C 0.764 176.856 176.117 -0.042 0.000 1.014 85 I CA -0.472 60.796 61.300 -0.052 0.000 1.093 85 I CB 1.604 39.569 38.000 -0.059 0.000 1.267 85 I HN 0.360 nan 8.210 nan 0.000 0.431 86 S N 6.567 122.250 115.700 -0.028 0.000 2.593 86 S HA 0.324 4.792 4.470 -0.003 0.000 0.269 86 S C 1.179 175.768 174.600 -0.018 0.000 1.334 86 S CA -0.452 57.735 58.200 -0.022 0.000 1.015 86 S CB 1.444 64.635 63.200 -0.016 0.000 0.912 86 S HN 0.802 nan 8.310 nan 0.000 0.541 87 R N 1.153 121.643 120.500 -0.017 0.000 2.096 87 R HA -0.139 4.199 4.340 -0.003 0.000 0.240 87 R C 2.713 179.018 176.300 0.008 0.000 1.139 87 R CA 1.990 58.084 56.100 -0.011 0.000 0.952 87 R CB -1.016 29.274 30.300 -0.018 0.000 0.854 87 R HN 0.942 nan 8.270 nan 0.000 0.436 88 S N 0.051 115.753 115.700 0.004 0.000 2.402 88 S HA -0.186 4.283 4.470 -0.003 0.000 0.229 88 S C 2.341 176.973 174.600 0.054 0.000 1.021 88 S CA 1.208 59.423 58.200 0.025 0.000 0.974 88 S CB -0.739 62.464 63.200 0.004 0.000 0.800 88 S HN 0.497 nan 8.310 nan 0.000 0.484 89 C N 2.294 121.611 119.300 0.028 0.000 2.446 89 C HA -0.019 4.439 4.460 -0.003 0.000 0.277 89 C C 2.897 177.899 174.990 0.020 0.000 1.275 89 C CA 1.458 60.494 59.018 0.029 0.000 1.727 89 C CB -1.796 25.953 27.740 0.015 0.000 2.010 89 C HN 0.694 nan 8.230 nan 0.000 0.486 90 T N -1.080 113.473 114.554 -0.002 0.000 2.833 90 T HA -0.185 4.163 4.350 -0.003 0.000 0.269 90 T C 1.521 176.179 174.700 -0.071 0.000 1.054 90 T CA 1.991 64.059 62.100 -0.052 0.000 1.135 90 T CB -0.583 68.251 68.868 -0.057 0.000 0.869 90 T HN 0.777 nan 8.240 nan 0.000 0.466 91 H N 1.422 120.440 119.070 -0.088 0.000 2.353 91 H HA -0.024 4.531 4.556 -0.003 0.000 0.300 91 H C 2.206 177.485 175.328 -0.081 0.000 1.090 91 H CA 1.718 57.712 56.048 -0.089 0.000 1.327 91 H CB -0.035 29.692 29.762 -0.057 0.000 1.383 91 H HN 0.450 nan 8.280 nan 0.000 0.508 92 E N -0.462 119.720 120.200 -0.030 0.000 2.072 92 E HA -0.138 4.211 4.350 -0.003 0.000 0.191 92 E C 2.181 178.770 176.600 -0.019 0.000 0.985 92 E CA 0.898 57.275 56.400 -0.039 0.000 0.801 92 E CB -0.117 29.615 29.700 0.054 0.000 0.750 92 E HN 0.323 nan 8.360 nan 0.000 0.452 93 L N 1.629 122.848 121.223 -0.006 0.000 2.012 93 L HA -0.178 4.161 4.340 -0.003 0.000 0.210 93 L C 2.233 178.993 176.870 -0.183 0.000 1.073 93 L CA 1.665 56.491 54.840 -0.024 0.000 0.748 93 L CB -0.426 41.543 42.059 -0.150 0.000 0.891 93 L HN 0.225 nan 8.230 nan 0.000 0.431 94 I N -3.891 116.418 120.570 -0.435 0.000 3.176 94 I HA -0.053 4.115 4.170 -0.003 0.000 0.275 94 I C 1.939 177.874 176.117 -0.305 0.000 1.298 94 I CA 0.484 61.365 61.300 -0.698 0.000 1.445 94 I CB -0.552 36.973 38.000 -0.792 0.000 1.075 94 I HN 0.064 nan 8.210 nan 0.000 0.482 95 R N 0.973 121.309 120.500 -0.273 0.000 2.193 95 R HA -0.002 4.336 4.340 -0.003 0.000 0.229 95 R C 0.338 176.539 176.300 -0.164 0.000 1.110 95 R CA 0.654 56.610 56.100 -0.241 0.000 0.988 95 R CB -1.095 29.020 30.300 -0.308 0.000 0.871 95 R HN 0.555 nan 8.270 nan 0.000 0.458 96 H N 1.512 120.649 119.070 0.112 0.000 2.800 96 H HA 0.185 4.739 4.556 -0.003 0.000 0.291 96 H C 0.382 175.922 175.328 0.352 0.000 1.076 96 H CA -0.036 56.179 56.048 0.279 0.000 1.452 96 H CB 0.665 30.633 29.762 0.342 0.000 1.461 96 H HN -0.117 nan 8.280 nan 0.000 0.488 97 R N 0.724 121.391 120.500 0.279 0.000 2.583 97 R HA 0.137 4.475 4.340 -0.003 0.000 0.268 97 R C 0.218 176.530 176.300 0.019 0.000 1.101 97 R CA -0.486 55.645 56.100 0.052 0.000 1.180 97 R CB 0.507 30.692 30.300 -0.192 0.000 1.128 97 R HN 0.840 nan 8.270 nan 0.000 0.568 98 H N -2.244 116.811 119.070 -0.025 0.000 3.109 98 H HA -0.182 4.372 4.556 -0.004 0.000 0.245 98 H C -1.019 174.015 175.328 -0.491 0.000 1.187 98 H CA 0.728 56.642 56.048 -0.222 0.000 1.136 98 H CB -1.543 28.064 29.762 -0.259 0.000 1.243 98 H HN 0.271 nan 8.280 nan 0.000 0.328 99 F N -0.325 119.491 119.950 -0.223 0.000 2.556 99 F HA 0.617 5.143 4.527 -0.002 0.000 0.327 99 F C 0.434 175.852 175.800 -0.637 0.000 1.059 99 F CA -0.715 56.966 58.000 -0.532 0.000 0.953 99 F CB 1.946 40.456 39.000 -0.817 0.000 1.227 99 F HN -0.126 nan 8.300 nan 0.000 0.478 100 S N 0.908 116.358 115.700 -0.416 0.000 2.472 100 S HA 0.664 5.132 4.470 -0.003 0.000 0.303 100 S C -1.609 172.725 174.600 -0.443 0.000 1.099 100 S CA -0.581 57.419 58.200 -0.333 0.000 1.077 100 S CB 0.838 63.964 63.200 -0.123 0.000 1.031 100 S HN 0.375 nan 8.310 nan 0.000 0.487 101 Y N 0.267 120.600 120.300 0.055 0.000 2.462 101 Y HA 0.561 5.110 4.550 -0.002 0.000 0.346 101 Y C 0.144 176.070 175.900 0.043 0.000 0.976 101 Y CA -0.914 57.212 58.100 0.044 0.000 1.044 101 Y CB 1.955 40.423 38.460 0.012 0.000 1.230 101 Y HN 0.476 nan 8.280 nan 0.000 0.455 102 S N 2.317 118.143 115.700 0.211 0.000 2.756 102 S HA 0.342 4.810 4.470 -0.003 0.000 0.303 102 S C -1.076 173.602 174.600 0.129 0.000 1.135 102 S CA -0.851 57.433 58.200 0.141 0.000 1.066 102 S CB 1.261 64.521 63.200 0.100 0.000 1.008 102 S HN 0.644 nan 8.310 nan 0.000 0.482 103 Q N 2.464 122.318 119.800 0.090 0.000 2.274 103 Q HA 0.543 4.882 4.340 -0.003 0.000 0.260 103 Q C -0.656 175.357 176.000 0.022 0.000 0.974 103 Q CA -1.035 54.799 55.803 0.051 0.000 0.876 103 Q CB 0.990 29.738 28.738 0.017 0.000 1.297 103 Q HN 0.613 nan 8.270 nan 0.000 0.446 104 L N 2.937 124.153 121.223 -0.012 0.000 2.706 104 L HA -0.025 4.313 4.340 -0.003 0.000 0.282 104 L C -0.173 176.677 176.870 -0.034 0.000 1.219 104 L CA 1.087 55.877 54.840 -0.082 0.000 0.935 104 L CB 0.424 42.384 42.059 -0.166 0.000 1.204 104 L HN 0.665 nan 8.230 nan 0.000 0.491 105 S N 3.292 118.990 115.700 -0.003 0.000 2.573 105 S HA 0.285 4.754 4.470 -0.003 0.000 0.277 105 S C 1.272 175.926 174.600 0.090 0.000 1.346 105 S CA 0.278 58.512 58.200 0.057 0.000 1.034 105 S CB 1.402 64.654 63.200 0.087 0.000 0.879 105 S HN 0.890 nan 8.310 nan 0.000 0.528 106 Q N 2.364 122.210 119.800 0.077 0.000 2.291 106 Q HA 0.016 4.354 4.340 -0.003 0.000 0.205 106 Q C 1.787 177.852 176.000 0.109 0.000 0.970 106 Q CA 1.780 57.632 55.803 0.082 0.000 0.876 106 Q CB -1.077 27.696 28.738 0.060 0.000 0.935 106 Q HN 1.002 nan 8.270 nan 0.000 0.455 107 R N -0.361 120.209 120.500 0.116 0.000 3.534 107 R HA 0.555 4.893 4.340 -0.003 0.000 0.312 107 R C -0.298 176.099 176.300 0.161 0.000 1.419 107 R CA -0.230 55.940 56.100 0.117 0.000 1.262 107 R CB -0.979 29.372 30.300 0.086 0.000 1.437 107 R HN 0.713 nan 8.270 nan 0.000 0.627 116 V N -0.207 119.696 119.914 -0.017 0.000 2.769 116 V HA 0.777 4.895 4.120 -0.003 0.000 0.312 116 V C -0.240 175.843 176.094 -0.019 0.000 1.058 116 V CA -0.780 61.508 62.300 -0.020 0.000 0.952 116 V CB 2.089 33.899 31.823 -0.022 0.000 1.019 116 V HN 0.378 nan 8.190 nan 0.000 0.445 117 V N 3.897 123.799 119.914 -0.020 0.000 2.394 117 V HA 0.380 4.498 4.120 -0.003 0.000 0.282 117 V C 0.200 176.284 176.094 -0.017 0.000 1.031 117 V CA -0.445 61.842 62.300 -0.020 0.000 0.881 117 V CB 1.476 33.285 31.823 -0.024 0.000 0.982 117 V HN 0.782 nan 8.190 nan 0.000 0.451 118 V N 7.797 127.703 119.914 -0.014 0.000 2.461 118 V HA 0.251 4.369 4.120 -0.003 0.000 0.275 118 V C -2.012 174.075 176.094 -0.011 0.000 1.047 118 V CA -1.708 60.585 62.300 -0.011 0.000 0.955 118 V CB 1.220 33.039 31.823 -0.006 0.000 0.988 118 V HN 0.779 nan 8.190 nan 0.000 0.471 119 P HA 0.079 nan 4.420 nan 0.000 0.262 119 P C -2.002 175.293 177.300 -0.009 0.000 1.182 119 P CA -0.726 62.369 63.100 -0.009 0.000 0.761 119 P CB 0.050 31.746 31.700 -0.007 0.000 0.795 120 P HA -0.130 nan 4.420 nan 0.000 0.217 120 P C 0.911 178.205 177.300 -0.010 0.000 1.148 120 P CA 1.421 64.513 63.100 -0.013 0.000 0.828 120 P CB -0.084 31.606 31.700 -0.016 0.000 0.783 124 D N 1.034 121.434 120.400 -0.001 0.000 2.349 124 D HA -0.051 4.587 4.640 -0.003 0.000 0.215 124 D C 0.272 176.573 176.300 0.002 0.000 1.016 124 D CA 0.437 54.437 54.000 -0.000 0.000 0.870 124 D CB 0.173 40.971 40.800 -0.003 0.000 0.917 124 D HN -0.050 nan 8.370 nan 0.000 0.524 125 D N 0.539 120.942 120.400 0.005 0.000 2.412 125 D HA 0.355 4.993 4.640 -0.003 0.000 0.224 125 D C 0.807 177.117 176.300 0.016 0.000 1.093 125 D CA -0.380 53.626 54.000 0.009 0.000 0.850 125 D CB 1.694 42.500 40.800 0.009 0.000 1.046 125 D HN 0.009 nan 8.370 nan 0.000 0.507 126 A N 3.733 126.561 122.820 0.014 0.000 1.969 126 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 126 A C 1.773 179.382 177.584 0.042 0.000 1.169 126 A CA 1.366 53.416 52.037 0.021 0.000 0.635 126 A CB -0.094 18.907 19.000 0.002 0.000 0.810 126 A HN 0.595 nan 8.150 nan 0.000 0.445 127 D N 0.004 120.423 120.400 0.032 0.000 2.097 127 D HA -0.112 4.527 4.640 -0.003 0.000 0.197 127 D C 1.829 178.174 176.300 0.076 0.000 0.984 127 D CA 1.263 55.294 54.000 0.052 0.000 0.826 127 D CB -0.235 40.581 40.800 0.028 0.000 0.973 127 D HN 0.402 nan 8.370 nan 0.000 0.460 128 L N -0.456 120.795 121.223 0.046 0.000 2.046 128 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 128 L C 3.102 179.994 176.870 0.038 0.000 1.077 128 L CA 1.606 56.467 54.840 0.035 0.000 0.747 128 L CB -0.725 41.346 42.059 0.019 0.000 0.896 128 L HN 0.088 nan 8.230 nan 0.000 0.432 129 R N -0.671 119.856 120.500 0.045 0.000 2.091 129 R HA -0.242 4.097 4.340 -0.003 0.000 0.238 129 R C 2.093 178.430 176.300 0.062 0.000 1.136 129 R CA 1.961 58.086 56.100 0.043 0.000 0.959 129 R CB -2.035 28.290 30.300 0.041 0.000 0.856 129 R HN 0.561 nan 8.270 nan 0.000 0.437 130 H N 0.012 119.080 119.070 -0.004 0.000 2.389 130 H HA 0.068 4.622 4.556 -0.003 0.000 0.299 130 H C 2.173 177.500 175.328 -0.002 0.000 1.081 130 H CA 1.723 57.769 56.048 -0.003 0.000 1.345 130 H CB -0.025 29.736 29.762 -0.002 0.000 1.393 130 H HN 0.428 nan 8.280 nan 0.000 0.520 131 I N 0.572 121.130 120.570 -0.020 0.000 2.208 131 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 131 I C 2.701 178.765 176.117 -0.089 0.000 1.097 131 I CA 0.878 62.137 61.300 -0.068 0.000 1.363 131 I CB -0.204 37.794 38.000 -0.003 0.000 1.051 131 I HN 0.221 nan 8.210 nan 0.000 0.413 132 L N 0.499 121.689 121.223 -0.055 0.000 2.027 132 L HA -0.170 4.168 4.340 -0.003 0.000 0.206 132 L C 2.710 179.541 176.870 -0.066 0.000 1.074 132 L CA 2.491 57.302 54.840 -0.047 0.000 0.745 132 L CB -1.023 41.021 42.059 -0.024 0.000 0.898 132 L HN 0.405 nan 8.230 nan 0.000 0.433 133 T N -3.792 110.716 114.554 -0.077 0.000 2.867 133 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 133 T C 1.759 176.386 174.700 -0.121 0.000 1.057 133 T CA 1.076 63.129 62.100 -0.079 0.000 1.136 133 T CB -0.485 68.354 68.868 -0.048 0.000 0.874 133 T HN 0.325 nan 8.240 nan 0.000 0.466 134 E N 1.819 121.889 120.200 -0.217 0.000 2.072 134 E HA 0.044 4.392 4.350 -0.003 0.000 0.191 134 E C 2.670 179.204 176.600 -0.111 0.000 0.985 134 E CA 1.327 57.603 56.400 -0.207 0.000 0.801 134 E CB -0.836 28.665 29.700 -0.333 0.000 0.750 134 E HN 0.672 nan 8.360 nan 0.000 0.452 135 A N 1.452 124.216 122.820 -0.093 0.000 1.940 135 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 135 A C 2.404 179.963 177.584 -0.041 0.000 1.176 135 A CA 2.181 54.185 52.037 -0.055 0.000 0.631 135 A CB -0.556 18.418 19.000 -0.044 0.000 0.814 135 A HN 0.267 nan 8.150 nan 0.000 0.446 136 A N -0.200 122.593 122.820 -0.046 0.000 1.898 136 A HA -0.154 4.165 4.320 -0.003 0.000 0.216 136 A C 1.800 179.365 177.584 -0.032 0.000 1.181 136 A CA 1.776 53.791 52.037 -0.036 0.000 0.620 136 A CB -0.524 18.454 19.000 -0.038 0.000 0.819 136 A HN 0.455 nan 8.150 nan 0.000 0.442 137 D N 0.221 120.599 120.400 -0.038 0.000 2.104 137 D HA -0.095 4.544 4.640 -0.003 0.000 0.194 137 D C 2.284 178.575 176.300 -0.014 0.000 0.994 137 D CA 1.649 55.633 54.000 -0.027 0.000 0.830 137 D CB -0.462 40.317 40.800 -0.035 0.000 0.959 137 D HN 0.404 nan 8.370 nan 0.000 0.452 138 A N 1.096 123.905 122.820 -0.018 0.000 1.877 138 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 138 A C 2.337 179.926 177.584 0.009 0.000 1.186 138 A CA 2.445 54.479 52.037 -0.006 0.000 0.620 138 A CB -0.792 18.200 19.000 -0.013 0.000 0.822 138 A HN 0.244 nan 8.150 nan 0.000 0.443 139 A N -0.536 122.288 122.820 0.006 0.000 1.908 139 A HA -0.030 4.288 4.320 -0.003 0.000 0.218 139 A C 2.476 180.091 177.584 0.052 0.000 1.181 139 A CA 2.778 54.829 52.037 0.024 0.000 0.627 139 A CB -0.954 18.052 19.000 0.010 0.000 0.818 139 A HN 0.760 nan 8.150 nan 0.000 0.445 140 R N -0.697 119.819 120.500 0.027 0.000 2.115 140 R HA 0.209 4.548 4.340 -0.003 0.000 0.230 140 R C 2.481 178.835 176.300 0.090 0.000 1.111 140 R CA 2.045 58.166 56.100 0.036 0.000 0.976 140 R CB -1.642 28.648 30.300 -0.016 0.000 0.870 140 R HN 0.889 nan 8.270 nan 0.000 0.445 141 A N 0.315 123.170 122.820 0.058 0.000 1.873 141 A HA -0.100 4.218 4.320 -0.003 0.000 0.215 141 A C 2.546 180.169 177.584 0.065 0.000 1.186 141 A CA 2.070 54.140 52.037 0.054 0.000 0.616 141 A CB -0.835 18.181 19.000 0.028 0.000 0.823 141 A HN 0.474 nan 8.150 nan 0.000 0.442 142 T N -1.403 113.190 114.554 0.064 0.000 2.708 142 T HA -0.199 4.149 4.350 -0.003 0.000 0.266 142 T C 1.771 176.515 174.700 0.073 0.000 1.037 142 T CA 1.664 63.796 62.100 0.053 0.000 1.146 142 T CB -0.516 68.378 68.868 0.043 0.000 0.865 142 T HN 0.584 nan 8.240 nan 0.000 0.435 143 Y N 2.058 122.353 120.300 -0.009 0.000 2.151 143 Y HA -0.233 4.315 4.550 -0.003 0.000 0.284 143 Y C 2.607 178.501 175.900 -0.010 0.000 1.166 143 Y CA 1.652 59.747 58.100 -0.008 0.000 1.163 143 Y CB -0.421 38.034 38.460 -0.007 0.000 0.974 143 Y HN 0.113 nan 8.280 nan 0.000 0.511 144 S N -0.070 115.715 115.700 0.142 0.000 2.368 144 S HA -0.233 4.236 4.470 -0.003 0.000 0.224 144 S C 1.921 176.492 174.600 -0.048 0.000 1.029 144 S CA 1.349 59.577 58.200 0.046 0.000 0.988 144 S CB -0.423 62.835 63.200 0.097 0.000 0.838 144 S HN 0.686 nan 8.310 nan 0.000 0.462 145 E N 1.034 121.219 120.200 -0.026 0.000 2.077 145 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 145 E C 1.957 178.514 176.600 -0.072 0.000 0.989 145 E CA 0.988 57.366 56.400 -0.037 0.000 0.800 145 E CB -0.186 29.505 29.700 -0.016 0.000 0.746 145 E HN 0.426 nan 8.360 nan 0.000 0.452 146 L N 0.312 121.473 121.223 -0.104 0.000 2.027 146 L HA -0.153 4.185 4.340 -0.003 0.000 0.206 146 L C 2.677 179.436 176.870 -0.185 0.000 1.074 146 L CA 0.512 55.273 54.840 -0.131 0.000 0.745 146 L CB -0.376 41.602 42.059 -0.135 0.000 0.898 146 L HN 0.242 nan 8.230 nan 0.000 0.433 147 L N 0.033 121.074 121.223 -0.304 0.000 2.012 147 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 147 L C 2.623 179.398 176.870 -0.159 0.000 1.073 147 L CA 2.071 56.724 54.840 -0.312 0.000 0.748 147 L CB -0.582 41.210 42.059 -0.445 0.000 0.891 147 L HN 0.198 nan 8.230 nan 0.000 0.431 148 A N -0.912 121.839 122.820 -0.116 0.000 1.873 148 A HA -0.219 4.100 4.320 -0.003 0.000 0.215 148 A C 2.316 179.864 177.584 -0.059 0.000 1.186 148 A CA 1.866 53.861 52.037 -0.069 0.000 0.616 148 A CB -0.498 18.474 19.000 -0.048 0.000 0.823 148 A HN 0.459 nan 8.150 nan 0.000 0.442 149 K N -0.634 119.729 120.400 -0.062 0.000 2.209 149 K HA 0.003 4.321 4.320 -0.003 0.000 0.204 149 K C 1.751 178.321 176.600 -0.050 0.000 1.048 149 K CA 1.060 57.318 56.287 -0.049 0.000 0.940 149 K CB -0.284 32.189 32.500 -0.045 0.000 0.729 149 K HN 0.429 nan 8.250 nan 0.000 0.451 150 L N 0.772 121.955 121.223 -0.067 0.000 2.131 150 L HA -0.124 4.215 4.340 -0.003 0.000 0.206 150 L C 2.066 178.906 176.870 -0.050 0.000 1.087 150 L CA 1.200 56.003 54.840 -0.062 0.000 0.767 150 L CB -0.120 41.890 42.059 -0.082 0.000 0.917 150 L HN 0.144 nan 8.230 nan 0.000 0.441 151 E N 0.324 120.492 120.200 -0.053 0.000 2.106 151 E HA -0.083 4.266 4.350 -0.003 0.000 0.192 151 E C 1.165 177.748 176.600 -0.029 0.000 0.984 151 E CA 0.574 56.951 56.400 -0.039 0.000 0.806 151 E CB -0.086 29.590 29.700 -0.039 0.000 0.750 151 E HN 0.485 nan 8.360 nan 0.000 0.458 163 R N 1.141 121.644 120.500 0.004 0.000 2.211 163 R HA 0.077 4.415 4.340 -0.003 0.000 0.240 163 R C 2.090 178.391 176.300 0.001 0.000 1.144 163 R CA 2.895 58.997 56.100 0.004 0.000 0.992 163 R CB -2.042 28.259 30.300 0.003 0.000 0.869 163 R HN 2.357 nan 8.270 nan 0.000 0.462 164 R N 0.907 121.406 120.500 -0.002 0.000 4.219 164 R HA 0.297 4.635 4.340 -0.003 0.000 0.203 164 R C 1.808 178.105 176.300 -0.004 0.000 2.173 164 R CA 1.370 57.466 56.100 -0.007 0.000 1.776 164 R CB -1.808 28.486 30.300 -0.010 0.000 1.150 164 R HN 0.847 nan 8.270 nan 0.000 0.637 165 K N -1.067 119.335 120.400 0.002 0.000 2.402 165 K HA 0.345 4.663 4.320 -0.003 0.000 0.204 165 K C 2.222 178.828 176.600 0.010 0.000 1.056 165 K CA 0.905 57.198 56.287 0.010 0.000 1.069 165 K CB -0.305 32.206 32.500 0.019 0.000 0.888 165 K HN 0.718 nan 8.250 nan 0.000 0.546 166 Q N 0.064 119.866 119.800 0.002 0.000 2.170 166 Q HA 0.183 4.522 4.340 -0.003 0.000 0.203 166 Q C 2.583 178.576 176.000 -0.011 0.000 0.976 166 Q CA 1.982 57.785 55.803 -0.000 0.000 0.858 166 Q CB -0.913 27.823 28.738 -0.004 0.000 0.907 166 Q HN 0.943 nan 8.270 nan 0.000 0.433 167 A N 0.994 123.799 122.820 -0.024 0.000 1.902 167 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 167 A C 2.382 179.922 177.584 -0.073 0.000 1.181 167 A CA 1.534 53.538 52.037 -0.055 0.000 0.623 167 A CB -0.311 18.649 19.000 -0.067 0.000 0.818 167 A HN 0.631 nan 8.150 nan 0.000 0.443 168 R N -1.038 119.444 120.500 -0.030 0.000 2.075 168 R HA -0.138 4.200 4.340 -0.003 0.000 0.232 168 R C 2.471 178.818 176.300 0.077 0.000 1.126 168 R CA 1.512 57.629 56.100 0.029 0.000 0.963 168 R CB -0.298 30.056 30.300 0.091 0.000 0.858 168 R HN 0.643 nan 8.270 nan 0.000 0.435 169 Q N 0.941 120.770 119.800 0.049 0.000 2.061 169 Q HA -0.122 4.216 4.340 -0.003 0.000 0.204 169 Q C 1.915 177.938 176.000 0.039 0.000 0.984 169 Q CA 2.203 58.036 55.803 0.051 0.000 0.846 169 Q CB -0.273 28.486 28.738 0.035 0.000 0.902 169 Q HN 0.334 nan 8.270 nan 0.000 0.421 170 A N 0.155 122.980 122.820 0.008 0.000 1.897 170 A HA 0.099 4.418 4.320 -0.003 0.000 0.215 170 A C 2.284 179.860 177.584 -0.013 0.000 1.181 170 A CA 1.596 53.630 52.037 -0.006 0.000 0.620 170 A CB -1.092 17.893 19.000 -0.025 0.000 0.821 170 A HN 0.536 nan 8.150 nan 0.000 0.443 171 A N -0.447 122.336 122.820 -0.062 0.000 2.015 171 A HA 0.068 4.386 4.320 -0.003 0.000 0.219 171 A C 2.368 180.025 177.584 0.121 0.000 1.163 171 A CA 2.010 53.960 52.037 -0.145 0.000 0.646 171 A CB -0.831 17.814 19.000 -0.592 0.000 0.806 171 A HN 0.700 nan 8.150 nan 0.000 0.448 172 R N -0.519 120.130 120.500 0.249 0.000 2.293 172 R HA 0.242 4.580 4.340 -0.003 0.000 0.219 172 R C 2.267 178.651 176.300 0.139 0.000 1.091 172 R CA 1.782 58.050 56.100 0.279 0.000 1.004 172 R CB -1.737 28.680 30.300 0.195 0.000 0.865 172 R HN 0.924 nan 8.270 nan 0.000 0.469 173 A N 0.868 123.742 122.820 0.090 0.000 1.997 173 A HA 0.015 4.333 4.320 -0.003 0.000 0.221 173 A C 1.750 179.362 177.584 0.048 0.000 1.172 173 A CA 1.695 53.761 52.037 0.049 0.000 0.645 173 A CB -1.040 17.976 19.000 0.026 0.000 0.813 173 A HN 0.960 nan 8.150 nan 0.000 0.454 177 N N 0.304 118.989 118.700 -0.024 0.000 2.096 177 N HA -0.185 4.553 4.740 -0.003 0.000 0.195 177 N C 1.567 177.064 175.510 -0.022 0.000 1.017 177 N CA 2.067 55.102 53.050 -0.026 0.000 0.870 177 N CB -0.447 38.026 38.487 -0.025 0.000 1.024 177 N HN 0.593 nan 8.380 nan 0.000 0.434 178 A N 0.161 122.968 122.820 -0.021 0.000 2.172 178 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 178 A C 0.901 178.472 177.584 -0.023 0.000 1.154 178 A CA 0.580 52.604 52.037 -0.020 0.000 0.701 178 A CB -0.681 18.307 19.000 -0.020 0.000 0.789 178 A HN 0.219 nan 8.150 nan 0.000 0.465 179 T N 1.734 116.274 114.554 -0.025 0.000 2.891 179 T HA 0.074 4.422 4.350 -0.003 0.000 0.296 179 T C 0.241 174.926 174.700 -0.025 0.000 1.025 179 T CA 0.146 62.230 62.100 -0.027 0.000 1.149 179 T CB 0.232 69.082 68.868 -0.030 0.000 1.007 179 T HN 0.583 nan 8.240 nan 0.000 0.528 180 E N 1.936 122.122 120.200 -0.025 0.000 2.392 180 E HA 0.178 4.526 4.350 -0.003 0.000 0.264 180 E C 0.033 176.612 176.600 -0.036 0.000 1.024 180 E CA -0.074 56.307 56.400 -0.031 0.000 0.903 180 E CB 0.663 30.344 29.700 -0.031 0.000 0.963 180 E HN 0.593 nan 8.360 nan 0.000 0.432 181 T N 2.821 117.346 114.554 -0.049 0.000 2.888 181 T HA 0.602 4.951 4.350 -0.003 0.000 0.288 181 T C -1.133 173.516 174.700 -0.086 0.000 1.063 181 T CA -0.683 61.381 62.100 -0.060 0.000 1.010 181 T CB 0.972 69.814 68.868 -0.043 0.000 1.214 181 T HN 0.517 nan 8.240 nan 0.000 0.533 182 R N 0.975 121.422 120.500 -0.087 0.000 2.686 182 R HA 0.798 5.137 4.340 -0.003 0.000 0.283 182 R C -1.292 174.994 176.300 -0.023 0.000 0.978 182 R CA -0.788 55.248 56.100 -0.108 0.000 0.897 182 R CB 2.228 32.473 30.300 -0.091 0.000 1.192 182 R HN 0.599 nan 8.270 nan 0.000 0.457 183 I N 1.404 121.968 120.570 -0.011 0.000 2.722 183 I HA 0.288 4.456 4.170 -0.003 0.000 0.292 183 I C -1.372 174.880 176.117 0.225 0.000 1.267 183 I CA -0.989 60.373 61.300 0.103 0.000 1.036 183 I CB 2.308 40.345 38.000 0.062 0.000 1.281 183 I HN 0.309 nan 8.210 nan 0.000 0.423 184 V N 7.432 127.511 119.914 0.276 0.000 2.383 184 V HA 0.403 4.521 4.120 -0.003 0.000 0.275 184 V C -0.317 175.931 176.094 0.257 0.000 1.036 184 V CA -0.463 62.011 62.300 0.288 0.000 0.889 184 V CB 1.289 33.240 31.823 0.214 0.000 0.985 184 V HN 0.411 nan 8.190 nan 0.000 0.459 185 V N 4.227 124.318 119.914 0.295 0.000 2.409 185 V HA 0.512 4.630 4.120 -0.003 0.000 0.291 185 V C 0.128 176.414 176.094 0.320 0.000 1.020 185 V CA -0.303 62.149 62.300 0.254 0.000 0.848 185 V CB 1.963 33.953 31.823 0.278 0.000 0.990 185 V HN 0.907 nan 8.190 nan 0.000 0.430 186 T N 3.487 118.133 114.554 0.153 0.000 2.807 186 T HA 0.801 5.149 4.350 -0.003 0.000 0.279 186 T C 0.201 174.945 174.700 0.073 0.000 0.993 186 T CA -0.441 61.776 62.100 0.194 0.000 0.970 186 T CB 1.757 70.675 68.868 0.085 0.000 0.950 186 T HN 1.037 nan 8.240 nan 0.000 0.441 187 G N 2.116 110.976 108.800 0.100 0.000 2.690 187 G HA2 0.565 4.523 3.960 -0.003 0.000 0.293 187 G HA3 0.565 4.523 3.960 -0.003 0.000 0.293 187 G C -0.845 174.036 174.900 -0.032 0.000 1.399 187 G CA -1.103 43.765 45.100 -0.388 0.000 0.890 187 G HN 0.757 nan 8.290 nan 0.000 0.485 188 N N -0.926 117.695 118.700 -0.131 0.000 2.381 188 N HA 0.157 4.895 4.740 -0.003 0.000 0.254 188 N C 0.695 176.416 175.510 0.352 0.000 1.264 188 N CA -0.507 52.584 53.050 0.069 0.000 0.942 188 N CB 0.642 39.093 38.487 -0.060 0.000 1.190 188 N HN 0.370 nan 8.380 nan 0.000 0.495 189 Y N -0.922 119.562 120.300 0.307 0.000 2.224 189 Y HA -0.070 4.479 4.550 -0.001 0.000 0.289 189 Y C 2.494 178.564 175.900 0.282 0.000 1.146 189 Y CA 0.985 59.348 58.100 0.438 0.000 1.182 189 Y CB -0.684 37.949 38.460 0.288 0.000 0.983 189 Y HN 0.651 nan 8.280 nan 0.000 0.524 190 R N 0.183 120.848 120.500 0.275 0.000 2.081 190 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 190 R C 2.372 178.725 176.300 0.088 0.000 1.131 190 R CA 1.324 57.497 56.100 0.121 0.000 0.960 190 R CB -0.286 30.024 30.300 0.018 0.000 0.856 190 R HN 0.246 nan 8.270 nan 0.000 0.436 191 A N -0.015 122.772 122.820 -0.055 0.000 1.898 191 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 191 A C 1.897 179.519 177.584 0.063 0.000 1.181 191 A CA 1.157 53.032 52.037 -0.271 0.000 0.620 191 A CB -0.979 17.445 19.000 -0.959 0.000 0.819 191 A HN 0.573 nan 8.150 nan 0.000 0.442 192 W N -0.126 121.368 121.300 0.324 0.000 2.335 192 W HA -0.171 4.487 4.660 -0.004 0.000 0.311 192 W C 2.675 179.502 176.519 0.515 0.000 1.213 192 W CA 1.409 59.105 57.345 0.585 0.000 1.274 192 W CB -0.191 29.620 29.460 0.585 0.000 1.148 192 W HN 0.240 nan 8.180 nan 0.000 0.498 193 R N -0.893 120.018 120.500 0.685 0.000 2.103 193 R HA -0.243 4.095 4.340 -0.003 0.000 0.242 193 R C 1.905 178.446 176.300 0.402 0.000 1.142 193 R CA 2.043 58.444 56.100 0.501 0.000 0.960 193 R CB -0.932 29.534 30.300 0.276 0.000 0.858 193 R HN 0.325 nan 8.270 nan 0.000 0.439 194 H N -0.093 119.131 119.070 0.257 0.000 2.326 194 H HA -0.156 4.398 4.556 -0.003 0.000 0.301 194 H C 1.795 177.253 175.328 0.217 0.000 1.081 194 H CA 1.901 58.070 56.048 0.201 0.000 1.334 194 H CB -0.276 29.579 29.762 0.156 0.000 1.385 194 H HN 0.162 nan 8.280 nan 0.000 0.504 195 F N 0.786 120.812 119.950 0.127 0.000 2.091 195 F HA -0.227 4.298 4.527 -0.002 0.000 0.299 195 F C 2.105 177.853 175.800 -0.087 0.000 1.103 195 F CA 1.914 59.837 58.000 -0.128 0.000 1.228 195 F CB -0.688 38.275 39.000 -0.062 0.000 0.984 195 F HN 0.229 nan 8.300 nan 0.000 0.477 196 I N 0.345 120.812 120.570 -0.172 0.000 2.179 196 I HA -0.220 3.949 4.170 -0.003 0.000 0.242 196 I C 2.007 177.956 176.117 -0.280 0.000 1.088 196 I CA 0.669 61.730 61.300 -0.397 0.000 1.357 196 I CB -1.253 36.441 38.000 -0.509 0.000 1.051 196 I HN 0.247 nan 8.210 nan 0.000 0.409 200 A N 1.440 124.102 122.820 -0.264 0.000 2.275 200 A HA 0.197 4.515 4.320 -0.003 0.000 0.212 200 A C 0.952 178.475 177.584 -0.103 0.000 1.201 200 A CA 0.482 52.406 52.037 -0.188 0.000 0.843 200 A CB 0.029 18.903 19.000 -0.209 0.000 0.873 200 A HN 0.245 nan 8.150 nan 0.000 0.492 201 S N -0.113 115.539 115.700 -0.081 0.000 2.645 201 S HA 0.212 4.680 4.470 -0.003 0.000 0.266 201 S C 0.946 175.486 174.600 -0.100 0.000 1.258 201 S CA 0.187 58.344 58.200 -0.070 0.000 0.990 201 S CB 0.849 64.030 63.200 -0.032 0.000 0.967 201 S HN 0.538 nan 8.310 nan 0.000 0.556 202 E N 0.191 120.283 120.200 -0.180 0.000 2.153 202 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 202 E C 1.182 177.696 176.600 -0.144 0.000 0.988 202 E CA 1.244 57.533 56.400 -0.186 0.000 0.811 202 E CB -0.623 28.938 29.700 -0.232 0.000 0.746 202 E HN 0.802 nan 8.360 nan 0.000 0.466 203 H N 1.316 120.378 119.070 -0.014 0.000 2.489 203 H HA 0.123 4.677 4.556 -0.003 0.000 0.293 203 H C 0.772 176.094 175.328 -0.010 0.000 1.066 203 H CA 1.059 57.101 56.048 -0.009 0.000 1.305 203 H CB -0.312 29.447 29.762 -0.004 0.000 1.386 203 H HN 0.301 nan 8.280 nan 0.000 0.551 204 A N 2.437 125.303 122.820 0.077 0.000 2.327 204 A HA 0.137 4.455 4.320 -0.003 0.000 0.283 204 A C 0.435 178.027 177.584 0.013 0.000 1.127 204 A CA -0.668 51.390 52.037 0.036 0.000 0.810 204 A CB 0.444 19.445 19.000 0.002 0.000 1.066 204 A HN 0.349 nan 8.150 nan 0.000 0.492 205 D N 1.610 122.021 120.400 0.018 0.000 2.390 205 D HA -0.083 4.555 4.640 -0.003 0.000 0.236 205 D C 1.104 177.400 176.300 -0.005 0.000 1.189 205 D CA 0.060 54.066 54.000 0.009 0.000 0.887 205 D CB 0.976 41.785 40.800 0.015 0.000 1.198 205 D HN 0.267 nan 8.370 nan 0.000 0.444 206 V N 0.782 120.691 119.914 -0.009 0.000 2.453 206 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 206 V C 2.330 178.412 176.094 -0.021 0.000 1.048 206 V CA 2.163 64.451 62.300 -0.019 0.000 1.049 206 V CB -0.610 31.202 31.823 -0.018 0.000 0.672 206 V HN 0.684 nan 8.190 nan 0.000 0.457 207 E N -0.380 119.813 120.200 -0.011 0.000 2.051 207 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 207 E C 2.135 178.732 176.600 -0.004 0.000 0.991 207 E CA 1.915 58.309 56.400 -0.010 0.000 0.799 207 E CB -0.200 29.497 29.700 -0.005 0.000 0.748 207 E HN 0.660 nan 8.360 nan 0.000 0.449 208 I N 0.847 121.423 120.570 0.009 0.000 2.394 208 I HA -0.225 3.943 4.170 -0.003 0.000 0.251 208 I C 2.580 178.679 176.117 -0.030 0.000 1.136 208 I CA 1.000 62.317 61.300 0.029 0.000 1.425 208 I CB -0.069 37.968 38.000 0.063 0.000 1.079 208 I HN -0.002 nan 8.210 nan 0.000 0.425 209 R N 0.373 120.840 120.500 -0.056 0.000 2.075 209 R HA -0.195 4.143 4.340 -0.003 0.000 0.232 209 R C 2.573 178.817 176.300 -0.093 0.000 1.126 209 R CA 1.549 57.591 56.100 -0.096 0.000 0.963 209 R CB -0.333 29.922 30.300 -0.076 0.000 0.858 209 R HN 0.255 nan 8.270 nan 0.000 0.435 210 R N 0.297 120.759 120.500 -0.063 0.000 2.091 210 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 210 R C 2.248 178.506 176.300 -0.070 0.000 1.136 210 R CA 1.675 57.737 56.100 -0.063 0.000 0.959 210 R CB -0.386 29.886 30.300 -0.047 0.000 0.856 210 R HN 0.294 nan 8.270 nan 0.000 0.437 211 L N 0.661 121.858 121.223 -0.044 0.000 2.017 211 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 211 L C 2.278 179.136 176.870 -0.019 0.000 1.073 211 L CA 2.224 57.050 54.840 -0.023 0.000 0.745 211 L CB -0.767 41.323 42.059 0.051 0.000 0.894 211 L HN 0.232 nan 8.230 nan 0.000 0.432 212 A N -0.091 122.697 122.820 -0.054 0.000 1.908 212 A HA -0.180 4.139 4.320 -0.003 0.000 0.218 212 A C 2.164 179.629 177.584 -0.198 0.000 1.181 212 A CA 2.021 53.943 52.037 -0.192 0.000 0.627 212 A CB -0.807 17.872 19.000 -0.535 0.000 0.818 212 A HN 0.491 nan 8.150 nan 0.000 0.445 213 I N -0.291 120.175 120.570 -0.174 0.000 2.252 213 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 213 I C 2.423 178.439 176.117 -0.168 0.000 1.102 213 I CA 1.852 63.055 61.300 -0.162 0.000 1.385 213 I CB -1.385 36.545 38.000 -0.116 0.000 1.064 213 I HN 0.419 nan 8.210 nan 0.000 0.414 214 E N 1.083 121.185 120.200 -0.164 0.000 2.077 214 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 214 E C 2.377 178.798 176.600 -0.298 0.000 0.989 214 E CA 1.582 57.868 56.400 -0.191 0.000 0.800 214 E CB -0.290 29.308 29.700 -0.170 0.000 0.746 214 E HN 0.446 nan 8.360 nan 0.000 0.452 215 C N 0.111 119.181 119.300 -0.382 0.000 2.432 215 C HA -0.074 4.385 4.460 -0.003 0.000 0.277 215 C C 2.605 177.311 174.990 -0.474 0.000 1.249 215 C CA 0.739 59.378 59.018 -0.632 0.000 1.725 215 C CB -1.235 26.153 27.740 -0.587 0.000 2.028 215 C HN 0.544 nan 8.230 nan 0.000 0.477 216 L N 1.577 122.588 121.223 -0.353 0.000 1.990 216 L HA -0.182 4.156 4.340 -0.003 0.000 0.213 216 L C 2.672 179.370 176.870 -0.286 0.000 1.072 216 L CA 2.000 56.628 54.840 -0.353 0.000 0.755 216 L CB -0.851 41.027 42.059 -0.302 0.000 0.889 216 L HN 0.265 nan 8.230 nan 0.000 0.432 217 R N -0.991 119.384 120.500 -0.208 0.000 2.094 217 R HA -0.225 4.113 4.340 -0.003 0.000 0.239 217 R C 2.355 178.570 176.300 -0.141 0.000 1.137 217 R CA 2.385 58.402 56.100 -0.139 0.000 0.943 217 R CB -0.282 29.951 30.300 -0.112 0.000 0.850 217 R HN 0.613 nan 8.270 nan 0.000 0.433 218 Q N -0.097 119.610 119.800 -0.156 0.000 2.123 218 Q HA -0.117 4.222 4.340 -0.003 0.000 0.199 218 Q C 2.317 178.232 176.000 -0.142 0.000 0.966 218 Q CA 1.171 56.928 55.803 -0.077 0.000 0.845 218 Q CB 0.006 28.785 28.738 0.067 0.000 0.907 218 Q HN 0.390 nan 8.270 nan 0.000 0.439 219 L N 0.252 121.280 121.223 -0.325 0.000 2.046 219 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 219 L C 2.471 179.032 176.870 -0.515 0.000 1.077 219 L CA 1.073 55.520 54.840 -0.654 0.000 0.747 219 L CB -0.568 40.655 42.059 -1.394 0.000 0.896 219 L HN 0.180 nan 8.230 nan 0.000 0.432 220 A N -0.246 122.374 122.820 -0.334 0.000 2.070 220 A HA -0.075 4.244 4.320 -0.003 0.000 0.220 220 A C 2.447 180.021 177.584 -0.016 0.000 1.159 220 A CA 1.489 53.496 52.037 -0.050 0.000 0.656 220 A CB -0.517 18.495 19.000 0.020 0.000 0.800 220 A HN 0.414 nan 8.150 nan 0.000 0.453 221 A N -0.254 122.532 122.820 -0.057 0.000 1.970 221 A HA 0.126 4.444 4.320 -0.003 0.000 0.216 221 A C 2.207 179.790 177.584 -0.002 0.000 1.170 221 A CA 1.709 53.734 52.037 -0.020 0.000 0.645 221 A CB -0.744 18.241 19.000 -0.025 0.000 0.816 221 A HN 1.071 nan 8.150 nan 0.000 0.447 222 V N -4.447 115.453 119.914 -0.023 0.000 2.685 222 V HA 0.560 4.678 4.120 -0.003 0.000 0.244 222 V C 1.203 177.340 176.094 0.071 0.000 1.054 222 V CA 0.955 63.267 62.300 0.019 0.000 1.076 222 V CB -0.319 31.507 31.823 0.006 0.000 0.725 222 V HN 0.703 nan 8.190 nan 0.000 0.467 223 A N 0.490 123.349 122.820 0.064 0.000 3.258 223 A HA 0.713 5.031 4.320 -0.003 0.000 0.318 223 A C -1.555 176.153 177.584 0.206 0.000 0.990 223 A CA -0.966 51.155 52.037 0.139 0.000 0.885 223 A CB 0.445 19.466 19.000 0.035 0.000 1.090 223 A HN 0.370 nan 8.150 nan 0.000 0.479 224 P HA -0.222 nan 4.420 nan 0.000 0.215 224 P C 1.858 179.244 177.300 0.143 0.000 1.157 224 P CA 2.287 65.472 63.100 0.142 0.000 0.874 224 P CB 0.295 32.053 31.700 0.097 0.000 0.790 225 A N -0.762 122.129 122.820 0.119 0.000 1.972 225 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 225 A C 2.255 179.874 177.584 0.059 0.000 1.169 225 A CA 1.774 53.867 52.037 0.094 0.000 0.635 225 A CB -1.660 17.403 19.000 0.105 0.000 0.810 225 A HN 0.075 nan 8.150 nan 0.000 0.446 226 V N -2.272 117.658 119.914 0.025 0.000 2.591 226 V HA -0.090 4.029 4.120 -0.003 0.000 0.249 226 V C 1.602 177.465 176.094 -0.384 0.000 1.053 226 V CA 1.493 63.670 62.300 -0.204 0.000 1.068 226 V CB -0.744 30.835 31.823 -0.406 0.000 0.689 226 V HN 0.573 nan 8.190 nan 0.000 0.462 227 F N -0.711 119.290 119.950 0.085 0.000 2.706 227 F HA 0.516 5.041 4.527 -0.004 0.000 0.313 227 F C 2.006 177.933 175.800 0.211 0.000 1.096 227 F CA 0.403 58.523 58.000 0.200 0.000 1.219 227 F CB -0.220 38.833 39.000 0.088 0.000 1.051 227 F HN -0.003 nan 8.300 nan 0.000 0.568 228 A N 0.851 123.808 122.820 0.227 0.000 1.908 228 A HA -0.233 4.086 4.320 -0.003 0.000 0.218 228 A C 2.104 179.752 177.584 0.106 0.000 1.181 228 A CA 2.142 54.268 52.037 0.149 0.000 0.627 228 A CB -0.778 18.277 19.000 0.092 0.000 0.818 228 A HN 0.458 nan 8.150 nan 0.000 0.445 229 D N -0.876 119.542 120.400 0.030 0.000 2.311 229 D HA -0.126 4.513 4.640 -0.003 0.000 0.212 229 D C -0.031 176.181 176.300 -0.146 0.000 0.972 229 D CA 0.296 54.243 54.000 -0.087 0.000 0.887 229 D CB -0.489 40.199 40.800 -0.186 0.000 0.915 229 D HN 0.365 nan 8.370 nan 0.000 0.497 230 F N 1.535 121.515 119.950 0.049 0.000 2.472 230 F HA 0.426 4.951 4.527 -0.003 0.000 0.364 230 F C 1.320 177.137 175.800 0.029 0.000 1.090 230 F CA -0.170 57.856 58.000 0.043 0.000 1.188 230 F CB 0.604 39.648 39.000 0.073 0.000 1.105 230 F HN -0.057 nan 8.300 nan 0.000 0.536 231 E N 2.843 123.147 120.200 0.174 0.000 2.158 231 E HA 0.629 4.977 4.350 -0.003 0.000 0.271 231 E C -1.133 175.520 176.600 0.089 0.000 0.911 231 E CA -0.864 55.598 56.400 0.103 0.000 0.767 231 E CB 1.578 31.309 29.700 0.052 0.000 1.120 231 E HN 0.449 nan 8.360 nan 0.000 0.405 232 V N 3.365 123.315 119.914 0.060 0.000 2.385 232 V HA 0.545 4.663 4.120 -0.003 0.000 0.269 232 V C 0.696 176.798 176.094 0.014 0.000 1.043 232 V CA 0.005 62.322 62.300 0.029 0.000 0.906 232 V CB 0.658 32.486 31.823 0.008 0.000 0.995 232 V HN 0.932 nan 8.190 nan 0.000 0.467 233 T N 1.298 115.856 114.554 0.006 0.000 2.940 233 T HA 0.679 5.027 4.350 -0.003 0.000 0.288 233 T C -0.181 174.512 174.700 -0.012 0.000 1.033 233 T CA -0.703 61.395 62.100 -0.003 0.000 1.033 233 T CB 1.871 70.737 68.868 -0.003 0.000 1.079 233 T HN 0.521 nan 8.240 nan 0.000 0.496 234 T N 2.031 116.577 114.554 -0.013 0.000 2.855 234 T HA 0.613 4.961 4.350 -0.003 0.000 0.281 234 T C 0.193 174.882 174.700 -0.019 0.000 1.007 234 T CA -0.819 61.270 62.100 -0.017 0.000 1.009 234 T CB 1.046 69.905 68.868 -0.015 0.000 0.983 234 T HN 0.528 nan 8.240 nan 0.000 0.455 235 L N 1.020 122.230 121.223 -0.022 0.000 2.569 235 L HA 0.554 4.892 4.340 -0.003 0.000 0.247 235 L C 1.921 178.780 176.870 -0.018 0.000 1.135 235 L CA -0.954 53.873 54.840 -0.022 0.000 0.812 235 L CB 0.275 42.318 42.059 -0.028 0.000 1.431 235 L HN 0.824 nan 8.230 nan 0.000 0.499 236 A N -0.094 122.716 122.820 -0.017 0.000 2.119 236 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 236 A C 1.271 178.848 177.584 -0.012 0.000 1.153 236 A CA 1.258 53.287 52.037 -0.013 0.000 0.692 236 A CB -0.580 18.413 19.000 -0.011 0.000 0.799 236 A HN 0.851 nan 8.150 nan 0.000 0.458 237 D N -2.198 118.194 120.400 -0.014 0.000 2.339 237 D HA 0.266 4.904 4.640 -0.003 0.000 0.217 237 D C 1.137 177.429 176.300 -0.014 0.000 1.050 237 D CA 0.722 54.714 54.000 -0.013 0.000 0.856 237 D CB -0.558 40.234 40.800 -0.013 0.000 0.922 237 D HN 0.653 nan 8.370 nan 0.000 0.518 238 G N -0.715 108.076 108.800 -0.015 0.000 2.159 238 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.256 238 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.256 238 G C 0.370 175.259 174.900 -0.019 0.000 0.977 238 G CA 0.463 45.554 45.100 -0.016 0.000 0.652 238 G HN 0.602 nan 8.290 nan 0.000 0.531 239 T N 0.344 114.885 114.554 -0.022 0.000 2.934 239 T HA 0.578 4.926 4.350 -0.003 0.000 0.283 239 T C 0.153 174.835 174.700 -0.030 0.000 1.005 239 T CA -0.222 61.861 62.100 -0.027 0.000 1.041 239 T CB 1.038 69.890 68.868 -0.027 0.000 1.042 239 T HN 0.328 nan 8.240 nan 0.000 0.505 240 E N 0.929 121.107 120.200 -0.036 0.000 2.212 240 E HA 0.669 5.017 4.350 -0.003 0.000 0.270 240 E C -1.080 175.492 176.600 -0.046 0.000 0.956 240 E CA -0.872 55.505 56.400 -0.038 0.000 0.825 240 E CB 2.040 31.716 29.700 -0.040 0.000 1.167 240 E HN 0.244 nan 8.360 nan 0.000 0.400 241 V N 0.527 120.417 119.914 -0.040 0.000 3.078 241 V HA 0.795 4.913 4.120 -0.003 0.000 0.311 241 V C -1.083 174.999 176.094 -0.020 0.000 1.138 241 V CA -0.746 61.529 62.300 -0.042 0.000 1.007 241 V CB 2.029 33.824 31.823 -0.048 0.000 1.045 241 V HN 0.798 nan 8.190 nan 0.000 0.432 242 A N 1.199 124.015 122.820 -0.006 0.000 2.455 242 A HA 0.900 5.218 4.320 -0.003 0.000 0.300 242 A C -0.710 176.957 177.584 0.139 0.000 1.040 242 A CA -0.478 51.597 52.037 0.063 0.000 0.697 242 A CB 2.215 21.237 19.000 0.036 0.000 1.265 242 A HN 0.838 nan 8.150 nan 0.000 0.407 243 T N 0.028 114.696 114.554 0.190 0.000 2.923 243 T HA 0.686 5.034 4.350 -0.003 0.000 0.311 243 T C -0.457 174.272 174.700 0.048 0.000 1.183 243 T CA 0.185 62.373 62.100 0.147 0.000 1.020 243 T CB 1.572 70.468 68.868 0.047 0.000 1.165 243 T HN 1.497 nan 8.240 nan 0.000 0.482 244 S N 0.000 115.620 115.700 -0.133 0.000 2.498 244 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 244 S CA 0.000 57.998 58.200 -0.337 0.000 1.107 244 S CB 0.000 62.711 63.200 -0.816 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517