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 3hmx_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT TYWLGWVRQM PGKGLDWIGI DATA SEQUENCE MSPVDSDIRY SPSFQGQVTM SVDKSITTAY LQWNSLKASD TAMYYcARRR DATA SEQUENCE PGQGYFDFWG QGTLVTVSSS STKGPSVFPL APSSKSXXXG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKRVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.543 176.600 -0.095 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 V N 2.088 121.859 119.914 -0.239 0.000 2.599 2 V HA 0.115 4.233 4.120 -0.003 0.000 0.300 2 V C 0.208 176.167 176.094 -0.226 0.000 1.034 2 V CA 0.668 62.747 62.300 -0.369 0.000 1.115 2 V CB 0.776 31.970 31.823 -1.049 0.000 0.934 2 V HN 0.165 nan 8.190 nan 0.000 0.485 3 Q N 4.775 124.519 119.800 -0.092 0.000 2.275 3 Q HA 0.482 4.820 4.340 -0.003 0.000 0.258 3 Q C -1.467 174.535 176.000 0.003 0.000 0.960 3 Q CA -0.544 55.241 55.803 -0.029 0.000 0.801 3 Q CB 2.473 31.209 28.738 -0.005 0.000 1.302 3 Q HN 0.646 nan 8.270 nan 0.000 0.433 4 L N 2.899 124.119 121.223 -0.005 0.000 2.264 4 L HA 0.496 4.834 4.340 -0.003 0.000 0.287 4 L C -0.513 176.360 176.870 0.006 0.000 1.039 4 L CA -0.821 54.012 54.840 -0.013 0.000 0.829 4 L CB 1.161 43.181 42.059 -0.064 0.000 1.211 4 L HN 0.256 nan 8.230 nan 0.000 0.427 5 V N 4.021 123.935 119.914 0.000 0.000 2.328 5 V HA 0.282 4.400 4.120 -0.003 0.000 0.278 5 V C 0.111 176.215 176.094 0.017 0.000 1.021 5 V CA -0.561 61.748 62.300 0.015 0.000 0.838 5 V CB 1.479 33.307 31.823 0.009 0.000 0.999 5 V HN 0.737 nan 8.190 nan 0.000 0.447 6 Q N 2.398 122.226 119.800 0.047 0.000 2.221 6 Q HA 0.532 4.870 4.340 -0.003 0.000 0.242 6 Q C 0.270 176.320 176.000 0.083 0.000 0.940 6 Q CA -0.607 55.245 55.803 0.082 0.000 0.896 6 Q CB 1.572 30.387 28.738 0.128 0.000 1.226 6 Q HN 0.788 nan 8.270 nan 0.000 0.463 7 S N -0.034 115.731 115.700 0.108 0.000 2.584 7 S HA 0.374 4.842 4.470 -0.003 0.000 0.270 7 S C 0.516 175.163 174.600 0.078 0.000 1.346 7 S CA -0.589 57.664 58.200 0.089 0.000 1.018 7 S CB 0.571 63.835 63.200 0.106 0.000 0.899 7 S HN 0.711 nan 8.310 nan 0.000 0.542 8 G N -0.131 108.701 108.800 0.054 0.000 2.606 8 G HA2 0.494 4.452 3.960 -0.003 0.000 0.252 8 G HA3 0.494 4.452 3.960 -0.003 0.000 0.252 8 G C 0.211 175.131 174.900 0.034 0.000 1.206 8 G CA -0.505 44.616 45.100 0.035 0.000 0.861 8 G HN 1.234 nan 8.290 nan 0.000 0.561 9 A N 0.675 123.504 122.820 0.016 0.000 2.565 9 A HA 0.400 4.718 4.320 -0.003 0.000 0.237 9 A C 0.483 178.066 177.584 -0.001 0.000 1.053 9 A CA 0.352 52.393 52.037 0.007 0.000 0.755 9 A CB 0.120 19.109 19.000 -0.018 0.000 0.980 9 A HN 0.594 nan 8.150 nan 0.000 0.506 10 E N 0.408 120.611 120.200 0.004 0.000 2.263 10 E HA 0.566 4.914 4.350 -0.003 0.000 0.264 10 E C -0.879 175.709 176.600 -0.020 0.000 0.923 10 E CA -0.649 55.748 56.400 -0.004 0.000 0.802 10 E CB 2.040 31.745 29.700 0.008 0.000 1.228 10 E HN 0.849 nan 8.360 nan 0.000 0.417 11 V N -0.941 118.962 119.914 -0.018 0.000 2.623 11 V HA 0.700 4.818 4.120 -0.003 0.000 0.304 11 V C -0.854 175.257 176.094 0.029 0.000 1.054 11 V CA -0.797 61.499 62.300 -0.007 0.000 0.882 11 V CB 1.869 33.662 31.823 -0.051 0.000 1.002 11 V HN 0.452 nan 8.190 nan 0.000 0.424 12 K N 3.015 123.440 120.400 0.042 0.000 2.509 12 K HA 0.625 4.944 4.320 -0.003 0.000 0.266 12 K C -1.232 175.399 176.600 0.053 0.000 0.987 12 K CA -0.790 55.517 56.287 0.032 0.000 0.868 12 K CB 2.997 35.485 32.500 -0.020 0.000 1.421 12 K HN 0.818 nan 8.250 nan 0.000 0.444 13 K N 1.498 121.917 120.400 0.033 0.000 2.138 13 K HA 0.379 4.697 4.320 -0.003 0.000 0.263 13 K C -2.497 174.098 176.600 -0.009 0.000 0.965 13 K CA -1.934 54.364 56.287 0.019 0.000 0.868 13 K CB 0.758 33.267 32.500 0.015 0.000 1.083 13 K HN 0.149 nan 8.250 nan 0.000 0.443 14 P HA -0.099 nan 4.420 nan 0.000 0.258 14 P C 0.536 177.823 177.300 -0.022 0.000 1.172 14 P CA 1.101 64.184 63.100 -0.029 0.000 0.762 14 P CB 0.411 32.094 31.700 -0.028 0.000 0.764 15 G N 2.117 110.904 108.800 -0.022 0.000 2.259 15 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.217 15 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.217 15 G C 0.168 175.065 174.900 -0.004 0.000 1.001 15 G CA -0.435 44.659 45.100 -0.009 0.000 0.627 15 G HN 0.520 nan 8.290 nan 0.000 0.501 16 E N 1.295 121.490 120.200 -0.009 0.000 2.392 16 E HA 0.492 4.841 4.350 -0.003 0.000 0.259 16 E C 0.756 177.360 176.600 0.006 0.000 1.108 16 E CA 0.416 56.815 56.400 -0.002 0.000 0.916 16 E CB 0.729 30.427 29.700 -0.004 0.000 0.989 16 E HN 0.515 nan 8.360 nan 0.000 0.432 17 S N 1.396 117.109 115.700 0.021 0.000 2.713 17 S HA 0.714 5.183 4.470 -0.003 0.000 0.283 17 S C -0.706 173.927 174.600 0.054 0.000 1.161 17 S CA -0.934 57.296 58.200 0.051 0.000 0.999 17 S CB 1.406 64.631 63.200 0.041 0.000 1.039 17 S HN 0.366 nan 8.310 nan 0.000 0.548 18 L N -0.142 121.146 121.223 0.109 0.000 2.643 18 L HA 0.621 4.959 4.340 -0.003 0.000 0.257 18 L C -1.539 175.426 176.870 0.158 0.000 0.922 18 L CA -0.360 54.547 54.840 0.113 0.000 0.909 18 L CB 1.864 43.969 42.059 0.077 0.000 1.424 18 L HN 0.912 nan 8.230 nan 0.000 0.422 19 K N 5.724 126.177 120.400 0.088 0.000 2.502 19 K HA 0.698 5.016 4.320 -0.003 0.000 0.254 19 K C -1.122 175.537 176.600 0.099 0.000 0.947 19 K CA -0.699 55.620 56.287 0.053 0.000 0.834 19 K CB 1.188 33.682 32.500 -0.010 0.000 1.112 19 K HN 0.739 nan 8.250 nan 0.000 0.427 20 I N 0.514 121.128 120.570 0.073 0.000 2.607 20 I HA 0.588 4.757 4.170 -0.003 0.000 0.305 20 I C -0.201 176.039 176.117 0.205 0.000 0.995 20 I CA -0.527 60.844 61.300 0.119 0.000 1.148 20 I CB 2.017 40.071 38.000 0.090 0.000 1.323 20 I HN 0.598 nan 8.210 nan 0.000 0.461 21 S N 4.104 119.956 115.700 0.253 0.000 2.751 21 S HA 0.753 5.221 4.470 -0.003 0.000 0.310 21 S C -0.697 174.031 174.600 0.213 0.000 1.128 21 S CA -0.665 57.633 58.200 0.162 0.000 0.931 21 S CB 1.692 64.901 63.200 0.014 0.000 1.177 21 S HN 1.130 nan 8.310 nan 0.000 0.530 22 c N 1.491 120.099 118.600 0.013 0.000 3.140 22 c HA 0.547 5.115 4.570 -0.003 0.000 0.374 22 c C -0.842 173.184 174.090 -0.106 0.000 1.055 22 c CA -0.539 55.766 56.329 -0.041 0.000 1.315 22 c CB -0.481 41.918 42.510 -0.185 0.000 1.732 22 c HN 1.109 nan 8.230 nan 0.000 0.532 23 K N 3.667 124.015 120.400 -0.086 0.000 2.297 23 K HA 0.609 4.927 4.320 -0.003 0.000 0.286 23 K C 0.536 177.097 176.600 -0.065 0.000 1.053 23 K CA 0.261 56.480 56.287 -0.112 0.000 0.940 23 K CB 0.916 33.354 32.500 -0.104 0.000 1.019 23 K HN 0.899 nan 8.250 nan 0.000 0.475 24 G N 1.625 110.390 108.800 -0.058 0.000 2.410 24 G HA2 0.559 4.517 3.960 -0.003 0.000 0.330 24 G HA3 0.559 4.517 3.960 -0.003 0.000 0.330 24 G C -1.189 173.703 174.900 -0.014 0.000 1.142 24 G CA -0.573 44.582 45.100 0.091 0.000 0.902 24 G HN 0.735 nan 8.290 nan 0.000 0.491 25 S N -1.504 114.246 115.700 0.083 0.000 2.595 25 S HA 0.626 5.095 4.470 -0.003 0.000 0.270 25 S C 0.406 175.055 174.600 0.083 0.000 1.145 25 S CA 0.255 58.447 58.200 -0.012 0.000 0.825 25 S CB 1.230 64.403 63.200 -0.044 0.000 1.107 25 S HN 2.509 nan 8.310 nan 0.000 0.461 26 G N -0.028 108.784 108.800 0.020 0.000 2.143 26 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.249 26 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.249 26 G C -0.291 174.678 174.900 0.115 0.000 0.981 26 G CA 1.072 46.196 45.100 0.040 0.000 0.665 26 G HN 2.222 nan 8.290 nan 0.000 0.528 27 Y N -1.484 118.793 120.300 -0.037 0.000 2.624 27 Y HA 0.639 5.187 4.550 -0.004 0.000 0.334 27 Y C -0.019 175.946 175.900 0.109 0.000 1.155 27 Y CA -0.872 57.227 58.100 -0.001 0.000 1.046 27 Y CB 0.474 38.861 38.460 -0.122 0.000 1.316 27 Y HN 0.716 nan 8.280 nan 0.000 0.457 28 S N 2.472 118.243 115.700 0.118 0.000 2.465 28 S HA 0.050 4.518 4.470 -0.003 0.000 0.307 28 S C 0.465 175.040 174.600 -0.041 0.000 1.187 28 S CA -0.449 57.772 58.200 0.035 0.000 1.141 28 S CB -0.512 62.756 63.200 0.114 0.000 1.108 28 S HN 0.777 nan 8.310 nan 0.000 0.525 29 F N 3.843 123.551 119.950 -0.404 0.000 2.269 29 F HA -0.131 4.394 4.527 -0.002 0.000 0.301 29 F C 2.292 178.056 175.800 -0.059 0.000 1.082 29 F CA 1.511 59.261 58.000 -0.417 0.000 1.360 29 F CB -0.144 38.648 39.000 -0.347 0.000 1.041 29 F HN 0.692 nan 8.300 nan 0.000 0.512 30 T N -4.367 110.139 114.554 -0.080 0.000 3.086 30 T HA 0.079 4.428 4.350 -0.003 0.000 0.250 30 T C 1.332 175.978 174.700 -0.090 0.000 1.074 30 T CA 0.747 62.769 62.100 -0.129 0.000 0.988 30 T CB -0.080 68.771 68.868 -0.028 0.000 0.988 30 T HN 0.112 nan 8.240 nan 0.000 0.530 31 T N 0.405 114.918 114.554 -0.068 0.000 3.040 31 T HA 0.244 4.592 4.350 -0.003 0.000 0.252 31 T C -0.388 174.144 174.700 -0.280 0.000 1.064 31 T CA 0.273 62.250 62.100 -0.205 0.000 1.110 31 T CB -0.096 68.551 68.868 -0.367 0.000 0.921 31 T HN 0.475 nan 8.240 nan 0.000 0.480 32 Y N -0.408 119.965 120.300 0.122 0.000 2.377 32 Y HA 0.461 5.009 4.550 -0.003 0.000 0.339 32 Y C -0.546 175.445 175.900 0.153 0.000 1.011 32 Y CA -2.010 56.176 58.100 0.144 0.000 1.093 32 Y CB 0.874 39.406 38.460 0.121 0.000 1.201 32 Y HN 0.085 nan 8.280 nan 0.000 0.455 33 W N 3.998 125.316 121.300 0.031 0.000 2.202 33 W HA 0.504 5.164 4.660 -0.000 0.000 0.332 33 W C -0.690 175.814 176.519 -0.026 0.000 1.263 33 W CA -0.764 56.561 57.345 -0.033 0.000 1.223 33 W CB 0.404 29.849 29.460 -0.026 0.000 1.128 33 W HN 0.271 nan 8.180 nan 0.000 0.573 34 L N 2.453 123.709 121.223 0.054 0.000 2.334 34 L HA 0.873 5.211 4.340 -0.003 0.000 0.273 34 L C 0.591 177.430 176.870 -0.051 0.000 1.013 34 L CA -0.854 53.958 54.840 -0.047 0.000 0.816 34 L CB 1.488 43.458 42.059 -0.147 0.000 1.278 34 L HN 0.520 nan 8.230 nan 0.000 0.431 35 G N 0.704 109.401 108.800 -0.172 0.000 2.619 35 G HA2 0.608 4.566 3.960 -0.003 0.000 0.296 35 G HA3 0.608 4.566 3.960 -0.003 0.000 0.296 35 G C -2.415 172.174 174.900 -0.519 0.000 1.334 35 G CA -0.421 44.597 45.100 -0.137 0.000 0.934 35 G HN 0.463 nan 8.290 nan 0.000 0.476 36 W N -0.287 120.846 121.300 -0.278 0.000 2.706 36 W HA 0.678 5.337 4.660 -0.002 0.000 0.346 36 W C -0.524 175.873 176.519 -0.203 0.000 1.071 36 W CA -0.689 56.522 57.345 -0.224 0.000 1.206 36 W CB 2.665 32.033 29.460 -0.153 0.000 1.413 36 W HN 0.341 nan 8.180 nan 0.000 0.542 37 V N 2.014 122.082 119.914 0.257 0.000 2.808 37 V HA 0.515 4.633 4.120 -0.003 0.000 0.308 37 V C -0.500 175.803 176.094 0.349 0.000 1.099 37 V CA -1.324 61.138 62.300 0.271 0.000 0.920 37 V CB 1.830 33.890 31.823 0.396 0.000 1.014 37 V HN 0.560 nan 8.190 nan 0.000 0.425 38 R N 2.849 123.487 120.500 0.231 0.000 2.598 38 R HA 0.784 5.122 4.340 -0.003 0.000 0.279 38 R C -0.657 175.699 176.300 0.094 0.000 0.984 38 R CA -0.570 55.543 56.100 0.021 0.000 0.999 38 R CB 1.674 31.991 30.300 0.029 0.000 1.114 38 R HN 0.723 nan 8.270 nan 0.000 0.493 39 Q N 4.063 123.846 119.800 -0.028 0.000 2.414 39 Q HA 0.286 4.624 4.340 -0.003 0.000 0.256 39 Q C -1.152 174.845 176.000 -0.004 0.000 0.974 39 Q CA -0.479 55.366 55.803 0.070 0.000 0.723 39 Q CB 1.393 30.245 28.738 0.190 0.000 1.281 39 Q HN 0.701 nan 8.270 nan 0.000 0.470 40 M N 3.786 123.405 119.600 0.032 0.000 2.242 40 M HA 0.302 4.780 4.480 -0.003 0.000 0.344 40 M C -2.009 174.317 176.300 0.044 0.000 1.140 40 M CA -1.649 53.669 55.300 0.030 0.000 1.160 40 M CB 0.291 32.928 32.600 0.061 0.000 1.491 40 M HN 0.392 nan 8.290 nan 0.000 0.459 41 P HA -0.129 nan 4.420 nan 0.000 0.241 41 P C 0.584 177.918 177.300 0.057 0.000 1.093 41 P CA 1.365 64.499 63.100 0.057 0.000 0.843 41 P CB -0.435 31.306 31.700 0.068 0.000 0.760 42 G N 2.023 110.857 108.800 0.056 0.000 2.221 42 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.265 42 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.265 42 G C 0.149 175.079 174.900 0.051 0.000 1.041 42 G CA 0.056 45.187 45.100 0.052 0.000 0.807 42 G HN 0.517 nan 8.290 nan 0.000 0.502 43 K N -1.161 119.273 120.400 0.057 0.000 2.149 43 K HA 0.724 5.042 4.320 -0.003 0.000 0.241 43 K C 1.070 177.712 176.600 0.070 0.000 1.083 43 K CA -0.563 55.761 56.287 0.063 0.000 0.885 43 K CB 0.830 33.372 32.500 0.070 0.000 1.374 43 K HN 0.250 nan 8.250 nan 0.000 0.511 44 G N 0.385 109.234 108.800 0.083 0.000 2.509 44 G HA2 0.475 4.433 3.960 -0.003 0.000 0.269 44 G HA3 0.475 4.433 3.960 -0.003 0.000 0.269 44 G C -0.713 174.265 174.900 0.131 0.000 1.416 44 G CA -0.763 44.393 45.100 0.093 0.000 1.052 44 G HN 0.267 nan 8.290 nan 0.000 0.542 45 L N 0.835 122.154 121.223 0.161 0.000 2.287 45 L HA 0.323 4.661 4.340 -0.003 0.000 0.287 45 L C -1.077 175.963 176.870 0.284 0.000 1.022 45 L CA -0.857 54.120 54.840 0.228 0.000 0.814 45 L CB 1.663 43.873 42.059 0.252 0.000 1.217 45 L HN 0.274 nan 8.230 nan 0.000 0.420 46 D N 2.397 122.982 120.400 0.309 0.000 2.313 46 D HA 0.076 4.714 4.640 -0.003 0.000 0.239 46 D C -0.588 175.912 176.300 0.333 0.000 1.142 46 D CA -0.218 54.008 54.000 0.376 0.000 0.847 46 D CB 1.155 42.259 40.800 0.507 0.000 1.082 46 D HN 0.344 nan 8.370 nan 0.000 0.480 47 W N 3.958 125.370 121.300 0.186 0.000 2.605 47 W HA 0.160 4.820 4.660 0.000 0.000 0.327 47 W C 0.621 177.112 176.519 -0.046 0.000 1.332 47 W CA -0.285 57.148 57.345 0.147 0.000 1.403 47 W CB 0.130 29.695 29.460 0.176 0.000 1.452 47 W HN 0.453 nan 8.180 nan 0.000 0.503 48 I N 4.965 125.223 120.570 -0.520 0.000 2.333 48 I HA 0.183 4.351 4.170 -0.003 0.000 0.246 48 I C 1.603 177.316 176.117 -0.673 0.000 1.106 48 I CA 1.201 61.967 61.300 -0.889 0.000 1.411 48 I CB -0.600 36.984 38.000 -0.694 0.000 1.082 48 I HN 0.578 nan 8.210 nan 0.000 0.420 49 G N 0.308 108.468 108.800 -1.068 0.000 2.343 49 G HA2 0.317 4.275 3.960 -0.003 0.000 0.289 49 G HA3 0.317 4.275 3.960 -0.003 0.000 0.289 49 G C -1.883 172.583 174.900 -0.723 0.000 1.295 49 G CA -0.579 43.836 45.100 -1.141 0.000 0.869 49 G HN -0.142 nan 8.290 nan 0.000 0.522 50 I N 0.488 120.842 120.570 -0.359 0.000 3.006 50 I HA 0.862 5.030 4.170 -0.003 0.000 0.306 50 I C -0.230 175.886 176.117 -0.001 0.000 1.250 50 I CA -0.907 60.390 61.300 -0.004 0.000 0.996 50 I CB 2.009 40.178 38.000 0.282 0.000 1.261 50 I HN 1.158 nan 8.210 nan 0.000 0.442 51 M N 1.863 121.445 119.600 -0.029 0.000 2.790 51 M HA 0.470 4.948 4.480 -0.003 0.000 0.272 51 M C -1.498 174.163 176.300 -1.065 0.000 1.168 51 M CA -0.632 54.366 55.300 -0.502 0.000 0.829 51 M CB 1.957 34.346 32.600 -0.352 0.000 1.675 51 M HN 0.347 nan 8.290 nan 0.000 0.505 52 S N 0.770 115.605 115.700 -1.441 0.000 2.578 52 S HA 0.642 5.111 4.470 -0.003 0.000 0.283 52 S C -1.920 172.283 174.600 -0.661 0.000 1.195 52 S CA -1.673 55.645 58.200 -1.469 0.000 1.050 52 S CB 1.192 63.622 63.200 -1.284 0.000 1.012 52 S HN 0.693 nan 8.310 nan 0.000 0.511 53 P HA -0.020 nan 4.420 nan 0.000 0.220 53 P C 1.251 178.435 177.300 -0.194 0.000 1.152 53 P CA 0.743 63.605 63.100 -0.398 0.000 0.812 53 P CB 0.031 31.319 31.700 -0.686 0.000 0.792 54 V N 1.196 120.998 119.914 -0.187 0.000 2.465 54 V HA -0.016 4.102 4.120 -0.003 0.000 0.230 54 V C 1.013 177.058 176.094 -0.082 0.000 1.084 54 V CA 1.533 63.780 62.300 -0.087 0.000 1.092 54 V CB -1.359 30.429 31.823 -0.058 0.000 0.730 54 V HN 0.150 nan 8.190 nan 0.000 0.491 55 D N 0.540 120.881 120.400 -0.098 0.000 2.312 55 D HA 0.154 4.792 4.640 -0.003 0.000 0.248 55 D C 0.308 176.530 176.300 -0.131 0.000 1.086 55 D CA -0.074 53.879 54.000 -0.079 0.000 0.948 55 D CB 0.811 41.588 40.800 -0.039 0.000 1.162 55 D HN 0.328 nan 8.370 nan 0.000 0.446 56 S N -0.484 115.163 115.700 -0.087 0.000 4.183 56 S HA 0.110 4.578 4.470 -0.003 0.000 0.195 56 S C -0.408 174.132 174.600 -0.101 0.000 1.421 56 S CA -0.860 57.282 58.200 -0.097 0.000 0.920 56 S CB -0.669 62.504 63.200 -0.045 0.000 1.525 56 S HN 0.393 nan 8.310 nan 0.000 0.447 57 D N 2.322 122.613 120.400 -0.182 0.000 2.485 57 D HA 0.434 5.073 4.640 -0.003 0.000 0.229 57 D C -0.165 175.992 176.300 -0.239 0.000 1.101 57 D CA -0.434 53.491 54.000 -0.125 0.000 0.906 57 D CB 0.317 41.105 40.800 -0.020 0.000 1.019 57 D HN 0.499 nan 8.370 nan 0.000 0.516 58 I N 1.771 122.260 120.570 -0.136 0.000 2.676 58 I HA 0.500 4.668 4.170 -0.003 0.000 0.309 58 I C 0.405 176.476 176.117 -0.076 0.000 0.990 58 I CA -1.089 60.087 61.300 -0.207 0.000 1.168 58 I CB 1.638 39.445 38.000 -0.322 0.000 1.343 58 I HN -0.019 nan 8.210 nan 0.000 0.482 59 R N 2.919 123.340 120.500 -0.132 0.000 2.734 59 R HA 0.336 4.674 4.340 -0.003 0.000 0.268 59 R C -1.691 174.597 176.300 -0.019 0.000 1.785 59 R CA -0.427 55.705 56.100 0.054 0.000 1.461 59 R CB 0.333 30.787 30.300 0.256 0.000 1.308 59 R HN 0.363 nan 8.270 nan 0.000 0.586 60 Y N 0.430 120.790 120.300 0.099 0.000 2.359 60 Y HA 0.141 4.688 4.550 -0.004 0.000 0.330 60 Y C 1.150 177.172 175.900 0.204 0.000 1.143 60 Y CA 0.313 58.458 58.100 0.076 0.000 1.318 60 Y CB 1.259 39.769 38.460 0.084 0.000 1.234 60 Y HN 0.321 nan 8.280 nan 0.000 0.522 61 S N 4.766 120.705 115.700 0.397 0.000 2.525 61 S HA 0.048 4.516 4.470 -0.003 0.000 0.285 61 S C -1.518 173.351 174.600 0.448 0.000 1.283 61 S CA -1.224 57.298 58.200 0.536 0.000 1.072 61 S CB 0.539 64.121 63.200 0.636 0.000 0.867 61 S HN 0.462 nan 8.310 nan 0.000 0.492 62 P HA -0.083 nan 4.420 nan 0.000 0.218 62 P C 1.126 178.544 177.300 0.196 0.000 1.146 62 P CA 1.112 64.350 63.100 0.231 0.000 0.820 62 P CB 0.036 31.844 31.700 0.180 0.000 0.778 63 S N -2.104 113.747 115.700 0.251 0.000 2.436 63 S HA 0.017 4.485 4.470 -0.003 0.000 0.228 63 S C 1.284 175.864 174.600 -0.033 0.000 1.014 63 S CA 0.935 59.196 58.200 0.101 0.000 0.950 63 S CB -0.746 62.511 63.200 0.096 0.000 0.784 63 S HN 0.197 nan 8.310 nan 0.000 0.504 64 F N 0.917 120.944 119.950 0.129 0.000 2.731 64 F HA 0.304 4.828 4.527 -0.005 0.000 0.298 64 F C 1.019 176.794 175.800 -0.042 0.000 1.106 64 F CA -0.615 57.437 58.000 0.086 0.000 1.329 64 F CB -0.008 39.075 39.000 0.139 0.000 1.100 64 F HN 0.039 nan 8.300 nan 0.000 0.592 65 Q N 0.795 120.666 119.800 0.119 0.000 2.304 65 Q HA 0.210 4.548 4.340 -0.003 0.000 0.315 65 Q C 1.342 177.240 176.000 -0.171 0.000 1.075 65 Q CA 1.425 57.157 55.803 -0.118 0.000 0.988 65 Q CB 0.364 29.111 28.738 0.015 0.000 1.146 65 Q HN 0.535 nan 8.270 nan 0.000 0.383 66 G N 3.080 111.688 108.800 -0.321 0.000 2.196 66 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.268 66 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.268 66 G C 0.655 175.476 174.900 -0.132 0.000 0.975 66 G CA 0.676 45.656 45.100 -0.200 0.000 0.648 66 G HN 0.646 nan 8.290 nan 0.000 0.538 67 Q N -0.930 118.802 119.800 -0.115 0.000 2.349 67 Q HA 0.346 4.685 4.340 -0.003 0.000 0.209 67 Q C 1.532 177.490 176.000 -0.071 0.000 0.920 67 Q CA 1.512 57.298 55.803 -0.027 0.000 0.901 67 Q CB 0.598 29.350 28.738 0.022 0.000 1.021 67 Q HN 1.183 nan 8.270 nan 0.000 0.519 68 V N -2.993 116.807 119.914 -0.191 0.000 3.158 68 V HA 0.798 4.916 4.120 -0.003 0.000 0.311 68 V C -0.659 175.249 176.094 -0.310 0.000 1.181 68 V CA -0.749 61.315 62.300 -0.393 0.000 1.054 68 V CB 2.160 33.681 31.823 -0.503 0.000 1.085 68 V HN -0.111 nan 8.190 nan 0.000 0.446 69 T N 2.691 117.067 114.554 -0.297 0.000 2.937 69 T HA 0.590 4.939 4.350 -0.003 0.000 0.297 69 T C -0.600 174.057 174.700 -0.072 0.000 0.991 69 T CA -0.292 61.754 62.100 -0.090 0.000 0.990 69 T CB 1.129 69.927 68.868 -0.117 0.000 0.991 69 T HN 0.733 nan 8.240 nan 0.000 0.440 70 M N 3.022 122.687 119.600 0.108 0.000 2.363 70 M HA 0.632 5.110 4.480 -0.003 0.000 0.343 70 M C 0.029 176.354 176.300 0.042 0.000 1.165 70 M CA -0.456 54.846 55.300 0.002 0.000 1.046 70 M CB 1.609 34.160 32.600 -0.082 0.000 1.648 70 M HN 0.752 nan 8.290 nan 0.000 0.452 71 S N 1.392 117.156 115.700 0.107 0.000 2.688 71 S HA 0.824 5.293 4.470 -0.003 0.000 0.275 71 S C -1.104 173.623 174.600 0.211 0.000 1.175 71 S CA -0.953 57.326 58.200 0.132 0.000 0.818 71 S CB 2.318 65.598 63.200 0.133 0.000 1.157 71 S HN 0.672 nan 8.310 nan 0.000 0.482 72 V N 1.014 121.054 119.914 0.210 0.000 2.781 72 V HA 0.459 4.577 4.120 -0.003 0.000 0.289 72 V C -2.273 173.954 176.094 0.221 0.000 1.275 72 V CA -0.430 62.004 62.300 0.224 0.000 0.936 72 V CB 1.710 33.614 31.823 0.136 0.000 1.074 72 V HN 1.092 nan 8.190 nan 0.000 0.444 73 D N 5.389 125.954 120.400 0.274 0.000 2.500 73 D HA 0.277 4.915 4.640 -0.003 0.000 0.219 73 D C 1.326 177.694 176.300 0.113 0.000 1.137 73 D CA 0.081 54.197 54.000 0.194 0.000 0.946 73 D CB 1.328 42.281 40.800 0.254 0.000 1.022 73 D HN 0.755 nan 8.370 nan 0.000 0.518 74 K N 0.903 121.397 120.400 0.156 0.000 2.360 74 K HA -0.171 4.147 4.320 -0.003 0.000 0.201 74 K C 1.488 178.084 176.600 -0.007 0.000 1.046 74 K CA 1.302 57.713 56.287 0.206 0.000 0.945 74 K CB -0.142 32.545 32.500 0.312 0.000 0.750 74 K HN 0.250 nan 8.250 nan 0.000 0.464 75 S N 1.906 117.604 115.700 -0.005 0.000 2.399 75 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 75 S C 1.951 176.494 174.600 -0.095 0.000 1.022 75 S CA 1.016 59.194 58.200 -0.036 0.000 0.983 75 S CB -0.744 62.450 63.200 -0.010 0.000 0.803 75 S HN 0.643 nan 8.310 nan 0.000 0.480 76 I N -0.941 119.557 120.570 -0.121 0.000 4.025 76 I HA 0.319 4.487 4.170 -0.003 0.000 0.336 76 I C 0.353 176.269 176.117 -0.334 0.000 1.390 76 I CA 0.280 61.481 61.300 -0.164 0.000 1.099 76 I CB -0.555 37.399 38.000 -0.077 0.000 1.049 76 I HN 0.285 nan 8.210 nan 0.000 0.394 77 T N -0.710 113.499 114.554 -0.576 0.000 3.704 77 T HA -0.183 4.166 4.350 -0.003 0.000 0.388 77 T C 0.012 174.238 174.700 -0.789 0.000 0.763 77 T CA 0.940 62.235 62.100 -1.340 0.000 2.005 77 T CB -3.052 65.037 68.868 -1.298 0.000 1.752 77 T HN 0.592 nan 8.240 nan 0.000 0.747 78 T N 1.288 115.602 114.554 -0.400 0.000 3.011 78 T HA 0.728 5.077 4.350 -0.003 0.000 0.303 78 T C 0.229 174.755 174.700 -0.289 0.000 0.997 78 T CA -0.073 61.842 62.100 -0.308 0.000 1.007 78 T CB 1.697 70.344 68.868 -0.368 0.000 1.017 78 T HN 1.035 nan 8.240 nan 0.000 0.443 79 A N 3.013 125.722 122.820 -0.185 0.000 2.293 79 A HA 0.842 5.160 4.320 -0.003 0.000 0.302 79 A C -1.409 176.123 177.584 -0.087 0.000 1.119 79 A CA -0.427 51.590 52.037 -0.033 0.000 0.823 79 A CB 0.461 19.503 19.000 0.070 0.000 1.097 79 A HN 0.795 nan 8.150 nan 0.000 0.491 80 Y N 0.106 120.607 120.300 0.335 0.000 2.442 80 Y HA 0.555 5.105 4.550 0.001 0.000 0.344 80 Y C -0.384 175.433 175.900 -0.139 0.000 0.976 80 Y CA -0.780 57.418 58.100 0.163 0.000 1.040 80 Y CB 2.065 40.545 38.460 0.032 0.000 1.228 80 Y HN 0.617 nan 8.280 nan 0.000 0.451 81 L N 3.764 124.679 121.223 -0.514 0.000 2.346 81 L HA 0.637 4.975 4.340 -0.003 0.000 0.274 81 L C -1.061 175.400 176.870 -0.681 0.000 1.007 81 L CA -0.604 53.633 54.840 -1.004 0.000 0.818 81 L CB 1.756 42.603 42.059 -2.019 0.000 1.284 81 L HN 0.714 nan 8.230 nan 0.000 0.424 82 Q N 4.323 123.696 119.800 -0.712 0.000 2.345 82 Q HA 0.337 4.675 4.340 -0.003 0.000 0.275 82 Q C -2.157 173.537 176.000 -0.510 0.000 1.063 82 Q CA -0.502 55.050 55.803 -0.419 0.000 0.819 82 Q CB 2.058 30.670 28.738 -0.211 0.000 1.356 82 Q HN 0.755 nan 8.270 nan 0.000 0.418 83 W N 2.479 123.698 121.300 -0.134 0.000 2.781 83 W HA 0.395 5.050 4.660 -0.010 0.000 0.345 83 W C 0.591 177.065 176.519 -0.074 0.000 1.085 83 W CA -0.533 56.752 57.345 -0.100 0.000 1.198 83 W CB 1.719 31.119 29.460 -0.101 0.000 1.423 83 W HN 0.683 nan 8.180 nan 0.000 0.532 84 N N 0.380 119.176 118.700 0.160 0.000 2.414 84 N HA -0.041 4.697 4.740 -0.003 0.000 0.177 84 N C -0.205 175.352 175.510 0.078 0.000 1.062 84 N CA 0.577 53.676 53.050 0.081 0.000 0.890 84 N CB 0.937 39.443 38.487 0.032 0.000 1.070 84 N HN 0.131 nan 8.380 nan 0.000 0.454 85 S N 0.763 116.523 115.700 0.101 0.000 2.673 85 S HA 0.427 4.895 4.470 -0.003 0.000 0.256 85 S C -0.821 173.804 174.600 0.042 0.000 1.141 85 S CA -0.544 57.689 58.200 0.054 0.000 1.109 85 S CB -0.078 63.143 63.200 0.034 0.000 1.101 85 S HN 0.045 nan 8.310 nan 0.000 0.471 86 L N 4.432 125.639 121.223 -0.025 0.000 2.426 86 L HA 0.434 4.772 4.340 -0.003 0.000 0.271 86 L C 0.396 177.214 176.870 -0.088 0.000 1.169 86 L CA -0.012 54.743 54.840 -0.140 0.000 0.836 86 L CB 0.659 42.582 42.059 -0.227 0.000 1.112 86 L HN 0.530 nan 8.230 nan 0.000 0.465 87 K N 1.232 121.574 120.400 -0.097 0.000 2.238 87 K HA 0.531 4.849 4.320 -0.003 0.000 0.239 87 K C 0.718 177.283 176.600 -0.058 0.000 0.987 87 K CA -0.481 55.774 56.287 -0.053 0.000 0.857 87 K CB 1.454 33.940 32.500 -0.024 0.000 1.154 87 K HN 0.566 nan 8.250 nan 0.000 0.439 88 A N 0.821 123.621 122.820 -0.033 0.000 1.917 88 A HA -0.208 4.111 4.320 -0.003 0.000 0.219 88 A C 2.044 179.622 177.584 -0.009 0.000 1.182 88 A CA 2.432 54.457 52.037 -0.020 0.000 0.633 88 A CB -1.013 17.976 19.000 -0.018 0.000 0.819 88 A HN 0.781 nan 8.150 nan 0.000 0.448 89 S N -0.485 115.213 115.700 -0.005 0.000 2.500 89 S HA -0.142 4.326 4.470 -0.003 0.000 0.239 89 S C 1.135 175.758 174.600 0.039 0.000 0.989 89 S CA 1.336 59.547 58.200 0.017 0.000 0.951 89 S CB -0.395 62.816 63.200 0.017 0.000 0.759 89 S HN 0.514 nan 8.310 nan 0.000 0.523 90 D N 2.120 122.521 120.400 0.002 0.000 2.317 90 D HA 0.010 4.648 4.640 -0.003 0.000 0.211 90 D C 0.923 177.261 176.300 0.063 0.000 0.966 90 D CA 1.000 55.003 54.000 0.006 0.000 0.876 90 D CB -0.340 40.301 40.800 -0.265 0.000 0.927 90 D HN 0.673 nan 8.370 nan 0.000 0.519 91 T N -0.427 114.145 114.554 0.030 0.000 2.793 91 T HA 0.426 4.774 4.350 -0.003 0.000 0.289 91 T C 0.004 174.751 174.700 0.078 0.000 0.956 91 T CA -0.131 62.006 62.100 0.061 0.000 1.177 91 T CB 0.731 69.638 68.868 0.065 0.000 0.897 91 T HN 0.098 nan 8.240 nan 0.000 0.533 92 A N 4.001 126.870 122.820 0.081 0.000 2.483 92 A HA 0.693 5.011 4.320 -0.003 0.000 0.306 92 A C -0.950 176.557 177.584 -0.127 0.000 1.137 92 A CA -1.077 50.916 52.037 -0.075 0.000 0.626 92 A CB 0.829 19.692 19.000 -0.227 0.000 1.352 92 A HN 0.942 nan 8.150 nan 0.000 0.508 93 M N 0.578 120.036 119.600 -0.237 0.000 2.209 93 M HA 0.669 5.148 4.480 -0.003 0.000 0.355 93 M C -2.016 174.035 176.300 -0.415 0.000 1.171 93 M CA 0.023 55.174 55.300 -0.249 0.000 1.069 93 M CB 0.373 32.816 32.600 -0.261 0.000 1.622 93 M HN 0.439 nan 8.290 nan 0.000 0.459 94 Y N 5.152 125.421 120.300 -0.052 0.000 2.402 94 Y HA 0.408 4.958 4.550 0.000 0.000 0.332 94 Y C -1.308 174.665 175.900 0.121 0.000 0.960 94 Y CA -0.373 57.812 58.100 0.142 0.000 1.228 94 Y CB 0.504 39.138 38.460 0.290 0.000 1.120 94 Y HN 0.558 nan 8.280 nan 0.000 0.491 95 Y N 2.110 122.648 120.300 0.398 0.000 2.299 95 Y HA 0.407 4.956 4.550 -0.001 0.000 0.326 95 Y C 0.660 176.624 175.900 0.108 0.000 1.164 95 Y CA -0.872 57.403 58.100 0.292 0.000 1.234 95 Y CB 0.915 39.611 38.460 0.393 0.000 1.219 95 Y HN 0.647 nan 8.280 nan 0.000 0.497 96 c N 1.774 120.293 118.600 -0.134 0.000 2.411 96 c HA 0.995 5.563 4.570 -0.003 0.000 0.330 96 c C -0.184 173.494 174.090 -0.688 0.000 1.224 96 c CA -0.518 55.306 56.329 -0.842 0.000 1.770 96 c CB -0.122 41.414 42.510 -1.624 0.000 2.297 96 c HN 0.991 nan 8.230 nan 0.000 0.507 97 A N 3.933 126.138 122.820 -1.024 0.000 2.527 97 A HA 0.889 5.207 4.320 -0.003 0.000 0.293 97 A C -0.795 176.335 177.584 -0.756 0.000 1.117 97 A CA -0.831 50.488 52.037 -1.197 0.000 0.723 97 A CB 1.269 18.797 19.000 -2.454 0.000 1.313 97 A HN 1.079 nan 8.150 nan 0.000 0.411 98 R N 0.877 121.118 120.500 -0.431 0.000 2.294 98 R HA 0.438 4.776 4.340 -0.003 0.000 0.319 98 R C -0.273 176.076 176.300 0.082 0.000 0.984 98 R CA -0.549 55.458 56.100 -0.155 0.000 0.861 98 R CB 0.835 30.943 30.300 -0.319 0.000 1.104 98 R HN 0.761 nan 8.270 nan 0.000 0.451 99 R N 4.173 124.771 120.500 0.163 0.000 2.210 99 R HA 0.103 4.441 4.340 -0.003 0.000 0.338 99 R C -0.550 175.733 176.300 -0.028 0.000 1.062 99 R CA -0.658 55.462 56.100 0.034 0.000 0.902 99 R CB 0.514 30.851 30.300 0.062 0.000 1.050 99 R HN 0.503 nan 8.270 nan 0.000 0.461 100 R N 6.209 126.565 120.500 -0.241 0.000 2.446 100 R HA 0.129 4.468 4.340 -0.003 0.000 0.314 100 R C -2.397 173.852 176.300 -0.085 0.000 1.003 100 R CA -1.291 54.709 56.100 -0.167 0.000 1.018 100 R CB 0.312 30.320 30.300 -0.487 0.000 0.945 100 R HN 0.394 nan 8.270 nan 0.000 0.419 101 P HA 0.182 nan 4.420 nan 0.000 0.271 101 P C 0.095 177.355 177.300 -0.067 0.000 1.216 101 P CA 0.503 63.555 63.100 -0.081 0.000 0.771 101 P CB 1.159 32.785 31.700 -0.123 0.000 0.864 102 G N 1.505 110.243 108.800 -0.104 0.000 2.136 102 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.242 102 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.242 102 G C 0.557 175.433 174.900 -0.039 0.000 0.989 102 G CA 0.006 45.064 45.100 -0.070 0.000 0.682 102 G HN 0.510 nan 8.290 nan 0.000 0.522 103 Q N -2.783 116.989 119.800 -0.046 0.000 2.093 103 Q HA 0.394 4.733 4.340 -0.003 0.000 0.159 103 Q C 1.821 177.802 176.000 -0.033 0.000 0.589 103 Q CA 1.353 57.164 55.803 0.013 0.000 0.849 103 Q CB 0.171 29.004 28.738 0.159 0.000 1.103 103 Q HN 1.433 nan 8.270 nan 0.000 0.346 104 G N 0.885 109.635 108.800 -0.083 0.000 2.296 104 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.188 104 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.188 104 G C 0.010 174.785 174.900 -0.207 0.000 1.000 104 G CA 0.182 45.188 45.100 -0.155 0.000 0.672 104 G HN 0.258 nan 8.290 nan 0.000 0.483 105 Y N 0.307 120.471 120.300 -0.228 0.000 2.344 105 Y HA 0.764 5.313 4.550 -0.003 0.000 0.330 105 Y C 0.005 175.731 175.900 -0.291 0.000 1.330 105 Y CA -2.190 55.745 58.100 -0.275 0.000 1.479 105 Y CB 0.513 38.902 38.460 -0.118 0.000 1.428 105 Y HN -0.007 nan 8.280 nan 0.000 0.544 106 F N 1.711 121.611 119.950 -0.083 0.000 2.390 106 F HA 0.170 4.696 4.527 -0.002 0.000 0.361 106 F C 0.893 176.447 175.800 -0.410 0.000 1.124 106 F CA -0.463 57.322 58.000 -0.359 0.000 1.149 106 F CB 0.928 39.599 39.000 -0.549 0.000 1.160 106 F HN 0.667 nan 8.300 nan 0.000 0.501 107 D N 3.049 123.245 120.400 -0.340 0.000 2.084 107 D HA -0.096 4.542 4.640 -0.003 0.000 0.194 107 D C -0.176 175.913 176.300 -0.353 0.000 0.990 107 D CA 1.991 55.827 54.000 -0.273 0.000 0.826 107 D CB 0.208 40.983 40.800 -0.042 0.000 0.971 107 D HN 0.245 nan 8.370 nan 0.000 0.453 108 F N -2.337 117.487 119.950 -0.211 0.000 2.626 108 F HA 0.446 4.971 4.527 -0.003 0.000 0.311 108 F C -1.000 174.629 175.800 -0.285 0.000 1.088 108 F CA -1.104 56.823 58.000 -0.122 0.000 0.949 108 F CB 1.502 40.386 39.000 -0.194 0.000 1.322 108 F HN -0.245 nan 8.300 nan 0.000 0.461 109 W N 0.542 121.852 121.300 0.016 0.000 2.781 109 W HA 0.679 5.336 4.660 -0.004 0.000 0.345 109 W C 0.246 176.747 176.519 -0.030 0.000 1.085 109 W CA -0.994 56.298 57.345 -0.088 0.000 1.198 109 W CB 1.467 30.839 29.460 -0.147 0.000 1.423 109 W HN 0.661 nan 8.180 nan 0.000 0.532 110 G N 1.157 110.079 108.800 0.203 0.000 2.616 110 G HA2 0.220 4.179 3.960 -0.003 0.000 0.268 110 G HA3 0.220 4.179 3.960 -0.003 0.000 0.268 110 G C 0.527 175.621 174.900 0.322 0.000 1.213 110 G CA -0.400 44.806 45.100 0.177 0.000 0.926 110 G HN 0.534 nan 8.290 nan 0.000 0.523 111 Q N -0.081 119.858 119.800 0.232 0.000 2.403 111 Q HA 0.274 4.613 4.340 -0.003 0.000 0.203 111 Q C 0.735 176.886 176.000 0.252 0.000 0.932 111 Q CA 0.758 56.705 55.803 0.240 0.000 0.945 111 Q CB -0.189 28.630 28.738 0.135 0.000 1.045 111 Q HN 1.753 nan 8.270 nan 0.000 0.511 112 G N 0.321 109.232 108.800 0.186 0.000 2.692 112 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.686 112 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.686 112 G C -0.954 173.922 174.900 -0.041 0.000 1.243 112 G CA -0.303 44.679 45.100 -0.196 0.000 0.782 112 G HN 0.165 nan 8.290 nan 0.000 0.625 113 T N 2.159 116.704 114.554 -0.015 0.000 2.892 113 T HA 0.461 4.809 4.350 -0.003 0.000 0.311 113 T C 0.129 174.874 174.700 0.076 0.000 1.033 113 T CA -0.457 61.693 62.100 0.083 0.000 0.991 113 T CB 1.332 70.314 68.868 0.191 0.000 0.981 113 T HN 0.968 nan 8.240 nan 0.000 0.457 114 L N 5.704 126.942 121.223 0.026 0.000 2.477 114 L HA 0.404 4.742 4.340 -0.003 0.000 0.272 114 L C -0.640 176.267 176.870 0.061 0.000 1.157 114 L CA 0.392 55.245 54.840 0.023 0.000 0.889 114 L CB 0.205 42.257 42.059 -0.012 0.000 1.158 114 L HN 0.399 nan 8.230 nan 0.000 0.473 115 V N 4.685 124.661 119.914 0.105 0.000 2.444 115 V HA 0.482 4.600 4.120 -0.003 0.000 0.294 115 V C -0.050 176.072 176.094 0.046 0.000 1.022 115 V CA -0.542 61.803 62.300 0.074 0.000 0.850 115 V CB 1.842 33.719 31.823 0.090 0.000 0.992 115 V HN 0.842 nan 8.190 nan 0.000 0.426 116 T N 4.484 119.047 114.554 0.015 0.000 2.786 116 T HA 0.544 4.892 4.350 -0.003 0.000 0.283 116 T C -0.409 174.326 174.700 0.059 0.000 0.992 116 T CA -0.400 61.732 62.100 0.053 0.000 0.954 116 T CB 1.524 70.414 68.868 0.037 0.000 0.934 116 T HN 0.315 nan 8.240 nan 0.000 0.440 117 V N 3.210 123.160 119.914 0.061 0.000 2.334 117 V HA 0.725 4.843 4.120 -0.003 0.000 0.281 117 V C 0.012 176.162 176.094 0.094 0.000 1.016 117 V CA -0.444 61.880 62.300 0.040 0.000 0.832 117 V CB 1.206 32.998 31.823 -0.052 0.000 0.999 117 V HN 0.906 nan 8.190 nan 0.000 0.439 118 S N 2.589 118.373 115.700 0.140 0.000 2.556 118 S HA 0.422 4.891 4.470 -0.003 0.000 0.271 118 S C 0.741 175.320 174.600 -0.035 0.000 1.135 118 S CA 0.054 58.286 58.200 0.053 0.000 0.858 118 S CB 2.217 65.465 63.200 0.079 0.000 1.114 118 S HN 0.828 nan 8.310 nan 0.000 0.468 119 S N 1.461 117.094 115.700 -0.112 0.000 2.701 119 S HA 0.220 4.688 4.470 -0.003 0.000 0.220 119 S C 0.358 174.841 174.600 -0.196 0.000 0.954 119 S CA -0.363 57.768 58.200 -0.114 0.000 0.936 119 S CB -0.284 62.859 63.200 -0.094 0.000 0.777 119 S HN 0.440 nan 8.310 nan 0.000 0.518 120 S N 2.252 117.718 115.700 -0.390 0.000 2.554 120 S HA 0.512 4.981 4.470 -0.003 0.000 0.278 120 S C 0.222 174.607 174.600 -0.360 0.000 1.242 120 S CA -0.647 57.193 58.200 -0.599 0.000 1.051 120 S CB 1.305 63.712 63.200 -1.321 0.000 0.986 120 S HN 0.417 nan 8.310 nan 0.000 0.502 121 S N 1.741 117.358 115.700 -0.139 0.000 2.646 121 S HA 0.352 4.820 4.470 -0.003 0.000 0.276 121 S C 0.340 175.095 174.600 0.257 0.000 1.222 121 S CA -0.772 57.477 58.200 0.082 0.000 1.014 121 S CB 0.857 64.086 63.200 0.048 0.000 0.991 121 S HN 0.691 nan 8.310 nan 0.000 0.533 122 T N 3.023 117.773 114.554 0.326 0.000 2.934 122 T HA 0.185 4.534 4.350 -0.003 0.000 0.306 122 T C 0.057 174.922 174.700 0.274 0.000 1.042 122 T CA 0.447 62.762 62.100 0.358 0.000 1.145 122 T CB -0.071 68.926 68.868 0.215 0.000 0.982 122 T HN 0.509 nan 8.240 nan 0.000 0.544 123 K N 1.466 122.061 120.400 0.326 0.000 2.557 123 K HA 0.510 4.828 4.320 -0.003 0.000 0.257 123 K C 0.043 176.775 176.600 0.220 0.000 0.933 123 K CA -0.749 55.675 56.287 0.227 0.000 0.820 123 K CB 1.534 34.135 32.500 0.169 0.000 1.330 123 K HN 0.734 nan 8.250 nan 0.000 0.432 124 G N 3.046 111.949 108.800 0.172 0.000 2.634 124 G HA2 0.381 4.339 3.960 -0.003 0.000 0.255 124 G HA3 0.381 4.339 3.960 -0.003 0.000 0.255 124 G C -2.462 172.443 174.900 0.008 0.000 1.205 124 G CA -0.852 44.312 45.100 0.106 0.000 0.884 124 G HN 0.450 nan 8.290 nan 0.000 0.549 125 P HA 0.367 nan 4.420 nan 0.000 0.283 125 P C -0.723 176.505 177.300 -0.120 0.000 1.278 125 P CA -0.594 62.470 63.100 -0.059 0.000 0.834 125 P CB 1.876 33.472 31.700 -0.174 0.000 1.150 126 S N -0.262 115.322 115.700 -0.193 0.000 2.489 126 S HA 0.431 4.899 4.470 -0.003 0.000 0.291 126 S C -0.145 174.079 174.600 -0.626 0.000 1.151 126 S CA -0.562 57.385 58.200 -0.421 0.000 1.082 126 S CB 0.641 63.524 63.200 -0.529 0.000 1.019 126 S HN 0.184 nan 8.310 nan 0.000 0.492 127 V N 4.364 123.934 119.914 -0.574 0.000 2.398 127 V HA 0.598 4.717 4.120 -0.003 0.000 0.286 127 V C -1.021 174.833 176.094 -0.400 0.000 1.026 127 V CA -0.603 61.442 62.300 -0.425 0.000 0.868 127 V CB 0.473 32.172 31.823 -0.206 0.000 0.982 127 V HN 0.689 nan 8.190 nan 0.000 0.443 128 F N 4.520 124.488 119.950 0.030 0.000 2.577 128 F HA 0.739 5.265 4.527 -0.002 0.000 0.318 128 F C -2.524 173.310 175.800 0.057 0.000 1.065 128 F CA -3.092 54.931 58.000 0.040 0.000 0.929 128 F CB 1.884 40.909 39.000 0.042 0.000 1.237 128 F HN 0.273 nan 8.300 nan 0.000 0.468 129 P HA 0.419 nan 4.420 nan 0.000 0.281 129 P C -0.801 176.606 177.300 0.179 0.000 1.249 129 P CA -0.344 62.875 63.100 0.199 0.000 0.810 129 P CB 0.958 32.755 31.700 0.162 0.000 1.008 130 L N 1.338 122.667 121.223 0.177 0.000 2.506 130 L HA 0.472 4.811 4.340 -0.003 0.000 0.247 130 L C 0.433 177.369 176.870 0.111 0.000 1.141 130 L CA -0.818 54.103 54.840 0.136 0.000 0.973 130 L CB 0.415 42.559 42.059 0.141 0.000 1.319 130 L HN 0.379 nan 8.230 nan 0.000 0.455 131 A N 2.914 125.791 122.820 0.094 0.000 2.498 131 A HA 0.461 4.779 4.320 -0.003 0.000 0.239 131 A C -2.206 175.411 177.584 0.055 0.000 1.068 131 A CA -0.739 51.347 52.037 0.080 0.000 0.766 131 A CB -0.385 18.657 19.000 0.070 0.000 1.003 131 A HN 0.322 nan 8.150 nan 0.000 0.497 132 P HA 0.122 nan 4.420 nan 0.000 0.271 132 P C 0.746 178.061 177.300 0.025 0.000 1.216 132 P CA 0.204 63.319 63.100 0.026 0.000 0.771 132 P CB 1.095 32.809 31.700 0.024 0.000 0.864 133 S N 2.037 117.747 115.700 0.016 0.000 2.359 133 S HA 0.315 4.783 4.470 -0.003 0.000 0.186 133 S C 0.721 175.329 174.600 0.013 0.000 1.163 133 S CA 0.847 59.056 58.200 0.014 0.000 1.479 133 S CB -1.159 62.047 63.200 0.010 0.000 0.880 133 S HN 0.604 nan 8.310 nan 0.000 0.395 134 S N -0.310 115.395 115.700 0.009 0.000 2.614 134 S HA 0.668 5.137 4.470 -0.003 0.000 0.259 134 S C -0.540 174.062 174.600 0.004 0.000 1.118 134 S CA -0.192 58.013 58.200 0.008 0.000 1.065 134 S CB 0.572 63.777 63.200 0.008 0.000 1.121 134 S HN 1.039 nan 8.310 nan 0.000 0.458 135 K N 0.953 121.355 120.400 0.004 0.000 3.206 135 K HA 0.897 5.216 4.320 -0.003 0.000 0.180 135 K C 0.493 177.093 176.600 0.001 0.000 1.088 135 K CA 0.306 56.593 56.287 0.000 0.000 0.872 135 K CB -0.092 32.405 32.500 -0.004 0.000 0.976 135 K HN 1.761 nan 8.250 nan 0.000 0.564 141 T N 0.095 114.637 114.554 -0.020 0.000 3.170 141 T HA 0.726 5.074 4.350 -0.003 0.000 0.315 141 T C -0.130 174.545 174.700 -0.041 0.000 0.967 141 T CA 0.276 62.355 62.100 -0.034 0.000 1.024 141 T CB 1.165 70.009 68.868 -0.041 0.000 1.018 141 T HN 1.486 nan 8.240 nan 0.000 0.449 142 A N 2.364 125.154 122.820 -0.050 0.000 2.350 142 A HA 1.033 5.351 4.320 -0.003 0.000 0.318 142 A C -0.279 177.249 177.584 -0.093 0.000 1.132 142 A CA -0.894 51.112 52.037 -0.053 0.000 0.811 142 A CB 1.267 20.250 19.000 -0.028 0.000 1.313 142 A HN 1.086 nan 8.150 nan 0.000 0.454 143 A N 0.106 122.877 122.820 -0.082 0.000 2.354 143 A HA 0.912 5.230 4.320 -0.003 0.000 0.321 143 A C -0.468 177.062 177.584 -0.091 0.000 1.125 143 A CA -0.263 51.708 52.037 -0.109 0.000 0.799 143 A CB 0.712 19.666 19.000 -0.076 0.000 1.293 143 A HN 2.093 nan 8.150 nan 0.000 0.452 144 L N -2.191 118.956 121.223 -0.126 0.000 3.041 144 L HA 1.015 5.354 4.340 -0.003 0.000 0.278 144 L C -0.163 176.689 176.870 -0.030 0.000 1.051 144 L CA -0.360 54.445 54.840 -0.060 0.000 0.957 144 L CB 1.306 43.322 42.059 -0.073 0.000 1.538 144 L HN 1.808 nan 8.230 nan 0.000 0.393 145 G N -1.051 107.848 108.800 0.164 0.000 2.320 145 G HA2 0.420 4.378 3.960 -0.003 0.000 0.297 145 G HA3 0.420 4.378 3.960 -0.003 0.000 0.297 145 G C -1.978 173.190 174.900 0.445 0.000 1.344 145 G CA -0.317 45.046 45.100 0.438 0.000 0.851 145 G HN 0.808 nan 8.290 nan 0.000 0.567 146 c N -0.010 118.846 118.600 0.427 0.000 2.341 146 c HA 0.676 5.245 4.570 -0.003 0.000 0.338 146 c C 0.283 174.470 174.090 0.162 0.000 1.257 146 c CA -0.487 55.954 56.329 0.187 0.000 1.883 146 c CB 0.389 42.883 42.510 -0.027 0.000 2.334 146 c HN 0.800 nan 8.230 nan 0.000 0.524 147 L N 5.611 126.923 121.223 0.148 0.000 2.259 147 L HA 0.535 4.873 4.340 -0.003 0.000 0.288 147 L C -0.399 176.497 176.870 0.043 0.000 1.051 147 L CA 0.356 55.279 54.840 0.138 0.000 0.824 147 L CB 0.494 42.672 42.059 0.198 0.000 1.206 147 L HN 0.513 nan 8.230 nan 0.000 0.429 148 V N 5.750 125.692 119.914 0.045 0.000 2.368 148 V HA 0.425 4.543 4.120 -0.003 0.000 0.266 148 V C 0.189 176.349 176.094 0.109 0.000 1.045 148 V CA -0.470 61.829 62.300 -0.002 0.000 0.899 148 V CB 0.489 32.293 31.823 -0.032 0.000 1.006 148 V HN 0.815 nan 8.190 nan 0.000 0.470 149 K N 3.433 123.857 120.400 0.040 0.000 2.427 149 K HA 0.474 4.792 4.320 -0.003 0.000 0.252 149 K C -1.168 175.486 176.600 0.091 0.000 0.931 149 K CA -0.559 55.783 56.287 0.091 0.000 0.793 149 K CB 1.397 33.946 32.500 0.082 0.000 1.211 149 K HN 0.602 nan 8.250 nan 0.000 0.426 150 D N 2.504 122.951 120.400 0.079 0.000 3.241 150 D HA -0.195 4.443 4.640 -0.003 0.000 0.248 150 D C -1.412 174.947 176.300 0.099 0.000 1.093 150 D CA 1.375 55.398 54.000 0.038 0.000 0.940 150 D CB -1.261 39.564 40.800 0.041 0.000 0.980 150 D HN 0.540 nan 8.370 nan 0.000 0.421 151 Y N -1.280 119.037 120.300 0.028 0.000 2.638 151 Y HA 0.830 5.377 4.550 -0.004 0.000 0.339 151 Y C -1.375 174.654 175.900 0.215 0.000 1.084 151 Y CA -1.741 56.345 58.100 -0.024 0.000 1.068 151 Y CB 1.651 39.923 38.460 -0.313 0.000 1.294 151 Y HN 0.009 nan 8.280 nan 0.000 0.480 152 F N 3.016 123.065 119.950 0.164 0.000 2.652 152 F HA 0.622 5.146 4.527 -0.005 0.000 0.320 152 F C -3.076 172.941 175.800 0.362 0.000 1.115 152 F CA -1.630 56.517 58.000 0.246 0.000 1.053 152 F CB 2.304 41.395 39.000 0.153 0.000 1.297 152 F HN 0.467 nan 8.300 nan 0.000 0.471 153 P HA 0.318 nan 4.420 nan 0.000 0.336 153 P C -1.047 176.196 177.300 -0.096 0.000 1.288 153 P CA -0.224 62.482 63.100 -0.656 0.000 0.766 153 P CB 1.384 32.520 31.700 -0.940 0.000 1.461 154 E N -0.360 119.598 120.200 -0.404 0.000 2.345 154 E HA 0.313 4.662 4.350 -0.003 0.000 0.259 154 E C -1.861 174.667 176.600 -0.120 0.000 1.117 154 E CA -1.320 54.964 56.400 -0.194 0.000 0.913 154 E CB -0.144 29.313 29.700 -0.406 0.000 1.057 154 E HN 0.383 nan 8.360 nan 0.000 0.432 155 P HA 0.338 nan 4.420 nan 0.000 0.310 155 P C -1.249 176.056 177.300 0.009 0.000 1.309 155 P CA -0.570 62.507 63.100 -0.038 0.000 0.769 155 P CB 0.758 32.426 31.700 -0.052 0.000 1.327 156 V N -1.527 118.352 119.914 -0.059 0.000 3.048 156 V HA 0.481 4.600 4.120 -0.003 0.000 0.303 156 V C -1.212 174.820 176.094 -0.105 0.000 1.214 156 V CA -0.384 61.844 62.300 -0.121 0.000 0.984 156 V CB 2.315 33.897 31.823 -0.403 0.000 1.054 156 V HN 0.644 nan 8.190 nan 0.000 0.430 157 T N 3.998 118.492 114.554 -0.100 0.000 2.895 157 T HA 0.785 5.133 4.350 -0.003 0.000 0.283 157 T C -0.907 173.732 174.700 -0.103 0.000 1.014 157 T CA -0.602 61.450 62.100 -0.081 0.000 1.037 157 T CB 1.743 70.570 68.868 -0.068 0.000 1.006 157 T HN 0.584 nan 8.240 nan 0.000 0.468 158 V N 2.688 122.551 119.914 -0.085 0.000 2.610 158 V HA 0.598 4.717 4.120 -0.003 0.000 0.298 158 V C -0.249 175.786 176.094 -0.098 0.000 1.067 158 V CA -0.713 61.511 62.300 -0.127 0.000 0.894 158 V CB 1.770 33.527 31.823 -0.111 0.000 1.015 158 V HN 1.167 nan 8.190 nan 0.000 0.432 159 S N 3.237 118.840 115.700 -0.163 0.000 2.745 159 S HA 0.866 5.334 4.470 -0.003 0.000 0.306 159 S C -1.591 172.874 174.600 -0.226 0.000 1.137 159 S CA -0.790 57.372 58.200 -0.063 0.000 0.900 159 S CB 2.129 65.326 63.200 -0.005 0.000 1.176 159 S HN 0.477 nan 8.310 nan 0.000 0.520 160 W N 0.430 121.742 121.300 0.020 0.000 2.785 160 W HA 0.570 5.229 4.660 -0.002 0.000 0.333 160 W C -0.084 176.469 176.519 0.057 0.000 1.062 160 W CA -0.393 56.978 57.345 0.043 0.000 1.233 160 W CB 0.684 30.170 29.460 0.043 0.000 1.413 160 W HN 0.957 nan 8.180 nan 0.000 0.489 161 N N 2.565 121.433 118.700 0.279 0.000 2.705 161 N HA -0.265 4.473 4.740 -0.003 0.000 0.255 161 N C 0.186 175.759 175.510 0.106 0.000 1.008 161 N CA 0.790 53.950 53.050 0.183 0.000 0.742 161 N CB -0.859 37.757 38.487 0.214 0.000 0.906 161 N HN 0.573 nan 8.380 nan 0.000 0.541 162 S N -2.334 113.401 115.700 0.059 0.000 3.358 162 S HA -0.227 4.241 4.470 -0.003 0.000 0.309 162 S C 1.331 175.956 174.600 0.041 0.000 1.247 162 S CA 1.800 60.018 58.200 0.030 0.000 0.961 162 S CB -1.438 61.776 63.200 0.024 0.000 1.074 162 S HN 1.332 nan 8.310 nan 0.000 0.625 163 G N -0.836 108.006 108.800 0.071 0.000 2.163 163 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.213 163 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.213 163 G C 0.768 175.717 174.900 0.082 0.000 0.991 163 G CA 0.879 46.022 45.100 0.072 0.000 0.653 163 G HN 1.513 nan 8.290 nan 0.000 0.518 164 A N -0.789 122.089 122.820 0.097 0.000 1.897 164 A HA 0.531 4.849 4.320 -0.003 0.000 0.215 164 A C 1.254 178.900 177.584 0.104 0.000 1.181 164 A CA 1.731 53.822 52.037 0.090 0.000 0.620 164 A CB -0.007 19.048 19.000 0.092 0.000 0.821 164 A HN 1.318 nan 8.150 nan 0.000 0.443 165 L N 0.806 122.120 121.223 0.152 0.000 2.272 165 L HA 0.495 4.834 4.340 -0.003 0.000 0.289 165 L C 0.800 177.742 176.870 0.120 0.000 1.032 165 L CA 0.985 55.904 54.840 0.133 0.000 0.810 165 L CB 1.353 43.514 42.059 0.169 0.000 1.205 165 L HN 0.413 nan 8.230 nan 0.000 0.422 166 T N -1.373 113.216 114.554 0.058 0.000 3.358 166 T HA 0.098 4.446 4.350 -0.003 0.000 0.263 166 T C 0.531 175.236 174.700 0.009 0.000 0.998 166 T CA 0.475 62.605 62.100 0.049 0.000 1.130 166 T CB -0.516 68.380 68.868 0.046 0.000 1.165 166 T HN 0.538 nan 8.240 nan 0.000 0.426 167 S N 1.910 117.611 115.700 0.000 0.000 2.780 167 S HA 0.453 4.922 4.470 -0.003 0.000 0.339 167 S C 1.419 175.994 174.600 -0.042 0.000 1.183 167 S CA 0.085 58.279 58.200 -0.011 0.000 1.358 167 S CB -0.670 62.525 63.200 -0.009 0.000 1.167 167 S HN 1.673 nan 8.310 nan 0.000 0.556 168 G N 1.449 110.234 108.800 -0.025 0.000 2.296 168 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.188 168 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.188 168 G C -0.039 174.822 174.900 -0.064 0.000 1.000 168 G CA -0.329 44.729 45.100 -0.071 0.000 0.672 168 G HN 0.861 nan 8.290 nan 0.000 0.483 169 V N 1.812 121.714 119.914 -0.019 0.000 2.637 169 V HA 0.495 4.614 4.120 -0.003 0.000 0.296 169 V C 0.192 176.409 176.094 0.205 0.000 1.046 169 V CA 0.137 62.443 62.300 0.010 0.000 1.066 169 V CB 1.099 32.959 31.823 0.061 0.000 0.968 169 V HN 0.366 nan 8.190 nan 0.000 0.483 170 H N 1.495 120.468 119.070 -0.162 0.000 2.854 170 H HA 0.360 4.914 4.556 -0.003 0.000 0.275 170 H C -0.106 175.014 175.328 -0.347 0.000 1.198 170 H CA -0.498 55.357 56.048 -0.321 0.000 1.489 170 H CB 1.112 30.603 29.762 -0.452 0.000 1.519 170 H HN 0.607 nan 8.280 nan 0.000 0.503 171 T N 4.600 119.066 114.554 -0.147 0.000 2.747 171 T HA 0.212 4.560 4.350 -0.003 0.000 0.301 171 T C 0.413 175.042 174.700 -0.117 0.000 0.952 171 T CA -0.368 61.706 62.100 -0.043 0.000 0.983 171 T CB -0.362 68.523 68.868 0.029 0.000 0.930 171 T HN 0.214 nan 8.240 nan 0.000 0.494 172 F N 3.830 123.840 119.950 0.099 0.000 2.496 172 F HA 0.288 4.813 4.527 -0.003 0.000 0.344 172 F C -1.486 174.358 175.800 0.073 0.000 1.155 172 F CA -2.142 55.906 58.000 0.080 0.000 1.302 172 F CB -0.127 38.927 39.000 0.091 0.000 1.159 172 F HN 0.335 nan 8.300 nan 0.000 0.595 173 P HA 0.088 nan 4.420 nan 0.000 0.265 173 P C -0.741 176.680 177.300 0.203 0.000 1.193 173 P CA -0.095 63.112 63.100 0.179 0.000 0.765 173 P CB 0.392 32.184 31.700 0.154 0.000 0.823 174 A N 3.104 126.037 122.820 0.190 0.000 2.409 174 A HA 0.361 4.680 4.320 -0.003 0.000 0.246 174 A C -0.252 177.459 177.584 0.212 0.000 1.099 174 A CA 0.058 52.233 52.037 0.231 0.000 0.789 174 A CB 0.141 19.302 19.000 0.268 0.000 1.053 174 A HN 0.381 nan 8.150 nan 0.000 0.503 175 V N 1.281 121.312 119.914 0.195 0.000 2.577 175 V HA 0.272 4.390 4.120 -0.003 0.000 0.303 175 V C -0.602 175.518 176.094 0.043 0.000 1.042 175 V CA -0.644 61.725 62.300 0.116 0.000 0.872 175 V CB 1.456 33.314 31.823 0.059 0.000 0.998 175 V HN 0.786 nan 8.190 nan 0.000 0.423 176 L N 5.509 126.709 121.223 -0.038 0.000 2.515 176 L HA 0.314 4.652 4.340 -0.003 0.000 0.281 176 L C 0.552 177.309 176.870 -0.189 0.000 1.131 176 L CA 0.554 55.228 54.840 -0.276 0.000 0.905 176 L CB 0.027 41.917 42.059 -0.282 0.000 1.246 176 L HN 0.734 nan 8.230 nan 0.000 0.463 177 Q N 1.874 121.557 119.800 -0.196 0.000 2.492 177 Q HA 0.065 4.403 4.340 -0.003 0.000 0.238 177 Q C 1.344 177.263 176.000 -0.136 0.000 1.045 177 Q CA 0.564 56.290 55.803 -0.128 0.000 0.934 177 Q CB 0.618 29.292 28.738 -0.106 0.000 1.276 177 Q HN 0.803 nan 8.270 nan 0.000 0.521 178 S N -0.431 115.212 115.700 -0.095 0.000 2.474 178 S HA -0.131 4.338 4.470 -0.003 0.000 0.235 178 S C 1.608 176.147 174.600 -0.100 0.000 0.997 178 S CA 1.141 59.288 58.200 -0.088 0.000 0.949 178 S CB -0.212 62.951 63.200 -0.061 0.000 0.766 178 S HN 0.643 nan 8.310 nan 0.000 0.517 179 S N 0.048 115.684 115.700 -0.107 0.000 2.607 179 S HA 0.378 4.846 4.470 -0.003 0.000 0.224 179 S C 1.698 176.201 174.600 -0.161 0.000 0.969 179 S CA 0.581 58.715 58.200 -0.111 0.000 0.927 179 S CB -0.804 62.343 63.200 -0.090 0.000 0.772 179 S HN 1.500 nan 8.310 nan 0.000 0.533 180 G N 0.479 109.158 108.800 -0.201 0.000 2.199 180 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.254 180 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.254 180 G C -0.066 174.621 174.900 -0.354 0.000 0.982 180 G CA 0.278 45.211 45.100 -0.278 0.000 0.632 180 G HN 0.528 nan 8.290 nan 0.000 0.529 181 L N -0.127 120.931 121.223 -0.276 0.000 2.344 181 L HA 0.682 5.020 4.340 -0.003 0.000 0.272 181 L C 0.692 177.373 176.870 -0.315 0.000 1.035 181 L CA -1.407 53.301 54.840 -0.219 0.000 0.807 181 L CB 0.871 42.858 42.059 -0.120 0.000 1.237 181 L HN 0.095 nan 8.230 nan 0.000 0.442 182 Y N 0.225 120.317 120.300 -0.347 0.000 2.392 182 Y HA 0.466 5.014 4.550 -0.004 0.000 0.323 182 Y C 0.543 176.121 175.900 -0.537 0.000 1.291 182 Y CA -0.071 57.716 58.100 -0.522 0.000 1.345 182 Y CB 1.708 39.665 38.460 -0.839 0.000 1.320 182 Y HN 0.490 nan 8.280 nan 0.000 0.518 183 S N 1.553 117.226 115.700 -0.044 0.000 2.570 183 S HA 0.646 5.114 4.470 -0.003 0.000 0.286 183 S C -1.862 172.872 174.600 0.223 0.000 1.143 183 S CA -0.755 57.527 58.200 0.138 0.000 0.921 183 S CB 0.251 63.494 63.200 0.073 0.000 1.108 183 S HN 0.657 nan 8.310 nan 0.000 0.456 184 L N 1.503 122.896 121.223 0.284 0.000 2.194 184 L HA 1.052 5.390 4.340 -0.003 0.000 0.248 184 L C -0.490 176.506 176.870 0.210 0.000 1.071 184 L CA -0.678 54.306 54.840 0.239 0.000 0.901 184 L CB 1.248 43.461 42.059 0.257 0.000 1.497 184 L HN 0.585 nan 8.230 nan 0.000 0.442 185 S N -0.411 115.448 115.700 0.265 0.000 2.575 185 S HA 0.746 5.214 4.470 -0.003 0.000 0.278 185 S C -1.347 173.492 174.600 0.397 0.000 1.139 185 S CA -0.280 58.093 58.200 0.289 0.000 0.954 185 S CB 1.309 64.653 63.200 0.240 0.000 1.054 185 S HN 1.011 nan 8.310 nan 0.000 0.483 186 S N 3.617 119.513 115.700 0.327 0.000 2.552 186 S HA 0.729 5.197 4.470 -0.003 0.000 0.314 186 S C -0.468 174.395 174.600 0.439 0.000 1.099 186 S CA -0.388 58.023 58.200 0.352 0.000 1.070 186 S CB 0.555 63.942 63.200 0.311 0.000 0.998 186 S HN 1.263 nan 8.310 nan 0.000 0.474 187 V N 2.997 123.083 119.914 0.287 0.000 3.113 187 V HA 1.007 5.126 4.120 -0.003 0.000 0.316 187 V C -0.703 175.289 176.094 -0.170 0.000 1.125 187 V CA -0.747 61.619 62.300 0.109 0.000 1.026 187 V CB 1.630 33.528 31.823 0.124 0.000 1.080 187 V HN 0.804 nan 8.190 nan 0.000 0.444 188 V N -0.948 118.739 119.914 -0.379 0.000 2.888 188 V HA 0.793 4.911 4.120 -0.003 0.000 0.309 188 V C -0.253 175.598 176.094 -0.406 0.000 1.114 188 V CA -0.166 61.819 62.300 -0.525 0.000 0.940 188 V CB 1.392 32.640 31.823 -0.959 0.000 1.021 188 V HN 1.146 nan 8.190 nan 0.000 0.426 189 T N 1.494 115.843 114.554 -0.342 0.000 2.756 189 T HA 0.790 5.138 4.350 -0.003 0.000 0.290 189 T C -0.134 174.419 174.700 -0.244 0.000 0.985 189 T CA -0.552 61.391 62.100 -0.261 0.000 0.955 189 T CB 1.088 69.826 68.868 -0.215 0.000 0.930 189 T HN 1.452 nan 8.240 nan 0.000 0.451 190 V N 0.016 119.792 119.914 -0.229 0.000 3.126 190 V HA 0.860 4.978 4.120 -0.003 0.000 0.314 190 V C -3.122 172.920 176.094 -0.086 0.000 1.138 190 V CA -3.476 58.720 62.300 -0.173 0.000 1.034 190 V CB 1.637 33.313 31.823 -0.245 0.000 1.075 190 V HN 0.506 nan 8.190 nan 0.000 0.442 191 P HA 0.362 nan 4.420 nan 0.000 0.279 191 P C 0.545 177.850 177.300 0.008 0.000 1.239 191 P CA -0.073 63.020 63.100 -0.012 0.000 0.789 191 P CB 1.187 32.889 31.700 0.003 0.000 0.933 192 S N 0.609 116.311 115.700 0.003 0.000 2.493 192 S HA -0.093 4.375 4.470 -0.003 0.000 0.243 192 S C 1.371 175.988 174.600 0.028 0.000 0.991 192 S CA 1.226 59.434 58.200 0.014 0.000 0.957 192 S CB -0.644 62.559 63.200 0.006 0.000 0.756 192 S HN 0.456 nan 8.310 nan 0.000 0.521 193 S N 0.901 116.618 115.700 0.027 0.000 2.575 193 S HA 0.060 4.529 4.470 -0.003 0.000 0.215 193 S C 1.656 176.277 174.600 0.035 0.000 0.966 193 S CA 0.343 58.558 58.200 0.026 0.000 0.911 193 S CB 0.161 63.371 63.200 0.017 0.000 0.780 193 S HN 0.677 nan 8.310 nan 0.000 0.514 194 S N 0.676 116.415 115.700 0.065 0.000 2.523 194 S HA 0.314 4.782 4.470 -0.003 0.000 0.217 194 S C 0.358 175.000 174.600 0.070 0.000 0.996 194 S CA -0.422 57.823 58.200 0.075 0.000 0.921 194 S CB -0.372 62.920 63.200 0.153 0.000 0.829 194 S HN 0.318 nan 8.310 nan 0.000 0.495 195 L N 2.645 123.924 121.223 0.094 0.000 2.456 195 L HA 0.514 4.853 4.340 -0.003 0.000 0.277 195 L C 1.478 178.365 176.870 0.028 0.000 1.124 195 L CA 0.562 55.453 54.840 0.084 0.000 0.880 195 L CB -0.005 42.106 42.059 0.087 0.000 1.192 195 L HN 0.527 nan 8.230 nan 0.000 0.463 196 G N 1.659 110.457 108.800 -0.004 0.000 2.339 196 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.209 196 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.209 196 G C 0.822 175.699 174.900 -0.038 0.000 1.015 196 G CA 0.416 45.507 45.100 -0.014 0.000 0.635 196 G HN 0.600 nan 8.290 nan 0.000 0.499 197 T N -0.661 113.862 114.554 -0.051 0.000 2.764 197 T HA 0.285 4.633 4.350 -0.003 0.000 0.243 197 T C 1.035 175.672 174.700 -0.104 0.000 1.065 197 T CA 1.646 63.710 62.100 -0.060 0.000 1.219 197 T CB -0.146 68.698 68.868 -0.040 0.000 0.918 197 T HN 0.432 nan 8.240 nan 0.000 0.409 198 Q N 3.543 123.240 119.800 -0.173 0.000 2.465 198 Q HA 0.454 4.792 4.340 -0.003 0.000 0.237 198 Q C 0.087 175.779 176.000 -0.513 0.000 1.051 198 Q CA -0.450 55.201 55.803 -0.253 0.000 0.874 198 Q CB 0.880 29.495 28.738 -0.206 0.000 1.207 198 Q HN 0.674 nan 8.270 nan 0.000 0.508 199 T N -0.930 113.420 114.554 -0.339 0.000 2.788 199 T HA 0.067 4.415 4.350 -0.003 0.000 0.333 199 T C -0.364 174.068 174.700 -0.447 0.000 1.090 199 T CA 0.049 61.955 62.100 -0.324 0.000 1.094 199 T CB 0.283 69.092 68.868 -0.097 0.000 0.999 199 T HN 0.372 nan 8.240 nan 0.000 0.549 200 Y N 0.532 120.904 120.300 0.121 0.000 2.391 200 Y HA 0.596 5.144 4.550 -0.003 0.000 0.341 200 Y C 0.003 176.077 175.900 0.289 0.000 0.965 200 Y CA -1.811 56.419 58.100 0.217 0.000 1.067 200 Y CB 1.507 40.083 38.460 0.194 0.000 1.199 200 Y HN 0.811 nan 8.280 nan 0.000 0.450 201 I N 0.731 121.573 120.570 0.453 0.000 2.499 201 I HA 0.652 4.820 4.170 -0.003 0.000 0.288 201 I C -0.455 175.634 176.117 -0.047 0.000 1.048 201 I CA -1.298 60.121 61.300 0.198 0.000 1.062 201 I CB 1.261 39.312 38.000 0.085 0.000 1.238 201 I HN 0.620 nan 8.210 nan 0.000 0.426 202 c N 3.972 122.263 118.600 -0.515 0.000 2.369 202 c HA 0.637 5.205 4.570 -0.003 0.000 0.358 202 c C -0.292 173.469 174.090 -0.547 0.000 1.274 202 c CA -0.375 55.269 56.329 -1.142 0.000 1.935 202 c CB -0.202 41.333 42.510 -1.626 0.000 2.431 202 c HN 0.789 nan 8.230 nan 0.000 0.545 203 N N 3.613 122.034 118.700 -0.466 0.000 2.485 203 N HA 0.440 5.178 4.740 -0.003 0.000 0.243 203 N C -0.633 174.732 175.510 -0.242 0.000 0.987 203 N CA -0.260 52.634 53.050 -0.259 0.000 0.940 203 N CB 1.553 39.942 38.487 -0.164 0.000 1.122 203 N HN 0.670 nan 8.380 nan 0.000 0.509 204 V N 2.399 122.189 119.914 -0.207 0.000 2.394 204 V HA 0.380 4.499 4.120 -0.003 0.000 0.282 204 V C 0.018 176.032 176.094 -0.133 0.000 1.031 204 V CA -0.719 61.471 62.300 -0.183 0.000 0.881 204 V CB 1.210 32.916 31.823 -0.195 0.000 0.982 204 V HN 0.591 nan 8.190 nan 0.000 0.451 205 N N 2.661 121.290 118.700 -0.118 0.000 2.461 205 N HA 0.288 5.026 4.740 -0.003 0.000 0.284 205 N C -1.188 174.288 175.510 -0.056 0.000 1.049 205 N CA -0.540 52.462 53.050 -0.080 0.000 0.889 205 N CB 1.192 39.633 38.487 -0.077 0.000 1.365 205 N HN 0.751 nan 8.380 nan 0.000 0.499 206 H N 2.797 121.773 119.070 -0.155 0.000 2.632 206 H HA 0.392 4.947 4.556 -0.002 0.000 0.258 206 H C 0.581 175.849 175.328 -0.101 0.000 1.278 206 H CA -0.326 55.623 56.048 -0.164 0.000 1.352 206 H CB 0.644 30.290 29.762 -0.195 0.000 1.418 206 H HN 0.523 nan 8.280 nan 0.000 0.513 207 K N 3.189 123.407 120.400 -0.303 0.000 2.074 207 K HA -0.088 4.230 4.320 -0.003 0.000 0.209 207 K C -0.945 175.457 176.600 -0.331 0.000 1.048 207 K CA 1.377 57.511 56.287 -0.254 0.000 0.926 207 K CB -0.687 31.709 32.500 -0.174 0.000 0.713 207 K HN 0.486 nan 8.250 nan 0.000 0.444 208 P HA -0.095 nan 4.420 nan 0.000 0.240 208 P C -0.366 176.790 177.300 -0.240 0.000 1.186 208 P CA 1.153 64.014 63.100 -0.399 0.000 0.755 208 P CB -0.013 31.401 31.700 -0.478 0.000 0.870 209 S N -3.561 112.020 115.700 -0.199 0.000 2.885 209 S HA 0.135 4.604 4.470 -0.003 0.000 0.238 209 S C 0.421 175.011 174.600 -0.016 0.000 0.766 209 S CA -0.555 57.628 58.200 -0.029 0.000 1.089 209 S CB -1.111 62.147 63.200 0.096 0.000 1.396 209 S HN -0.068 nan 8.310 nan 0.000 0.509 210 N N 0.370 119.037 118.700 -0.056 0.000 2.895 210 N HA -0.151 4.587 4.740 -0.003 0.000 0.237 210 N C -0.263 175.234 175.510 -0.022 0.000 0.934 210 N CA 1.998 55.026 53.050 -0.037 0.000 0.984 210 N CB -2.126 36.349 38.487 -0.021 0.000 1.089 210 N HN 0.699 nan 8.380 nan 0.000 0.604 211 T N 1.622 116.177 114.554 0.002 0.000 2.817 211 T HA 0.230 4.578 4.350 -0.003 0.000 0.295 211 T C 0.721 175.415 174.700 -0.010 0.000 0.958 211 T CA 0.150 62.258 62.100 0.013 0.000 1.157 211 T CB 1.429 70.330 68.868 0.055 0.000 0.898 211 T HN 0.216 nan 8.240 nan 0.000 0.536 212 K N 2.905 123.289 120.400 -0.026 0.000 2.397 212 K HA 0.609 4.927 4.320 -0.003 0.000 0.253 212 K C -1.573 174.996 176.600 -0.051 0.000 0.932 212 K CA -0.721 55.539 56.287 -0.045 0.000 0.795 212 K CB 1.293 33.766 32.500 -0.045 0.000 1.159 212 K HN 0.362 nan 8.250 nan 0.000 0.424 213 V N 3.137 123.006 119.914 -0.074 0.000 2.656 213 V HA 0.380 4.498 4.120 -0.003 0.000 0.307 213 V C -1.156 174.881 176.094 -0.095 0.000 1.051 213 V CA -0.875 61.379 62.300 -0.077 0.000 0.893 213 V CB 1.995 33.763 31.823 -0.092 0.000 0.999 213 V HN 0.832 nan 8.190 nan 0.000 0.426 214 D N 3.657 124.013 120.400 -0.073 0.000 2.446 214 D HA 0.318 4.957 4.640 -0.003 0.000 0.251 214 D C -0.480 175.787 176.300 -0.055 0.000 1.137 214 D CA -0.514 53.439 54.000 -0.079 0.000 0.890 214 D CB 1.674 42.442 40.800 -0.054 0.000 1.071 214 D HN 0.244 nan 8.370 nan 0.000 0.528 215 K N 1.593 121.950 120.400 -0.073 0.000 2.183 215 K HA 0.319 4.637 4.320 -0.003 0.000 0.274 215 K C 0.250 176.858 176.600 0.013 0.000 1.009 215 K CA -0.627 55.648 56.287 -0.018 0.000 0.888 215 K CB 2.495 34.991 32.500 -0.006 0.000 1.078 215 K HN 0.336 nan 8.250 nan 0.000 0.459 216 R N 1.716 122.250 120.500 0.058 0.000 2.349 216 R HA 0.315 4.653 4.340 -0.003 0.000 0.299 216 R C -0.880 175.509 176.300 0.147 0.000 1.027 216 R CA -0.468 55.696 56.100 0.106 0.000 0.958 216 R CB 0.811 31.159 30.300 0.080 0.000 1.047 216 R HN 0.197 nan 8.270 nan 0.000 0.468 217 V N 4.390 124.440 119.914 0.227 0.000 2.398 217 V HA 0.395 4.513 4.120 -0.003 0.000 0.286 217 V C -0.487 175.726 176.094 0.199 0.000 1.026 217 V CA -0.517 61.921 62.300 0.230 0.000 0.868 217 V CB 1.410 33.424 31.823 0.317 0.000 0.982 217 V HN 0.913 nan 8.190 nan 0.000 0.443 218 E N 4.850 125.135 120.200 0.141 0.000 2.408 218 E HA 0.552 4.901 4.350 -0.003 0.000 0.275 218 E C -2.759 173.894 176.600 0.087 0.000 0.935 218 E CA -1.821 54.645 56.400 0.110 0.000 0.775 218 E CB 2.284 32.032 29.700 0.079 0.000 1.277 218 E HN 0.428 nan 8.360 nan 0.000 0.455 219 P HA 0.255 nan 4.420 nan 0.000 0.286 219 P C -1.217 176.108 177.300 0.042 0.000 1.293 219 P CA -0.390 62.743 63.100 0.054 0.000 0.770 219 P CB 0.441 32.169 31.700 0.047 0.000 1.206 220 K N 0.000 120.419 120.400 0.032 0.000 2.780 220 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 220 K CA 0.000 56.302 56.287 0.025 0.000 0.838 220 K CB 0.000 32.515 32.500 0.026 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543