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 2ft0_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRASIEPLTW ENAFFGVNSA IVRITSEAPL LTPDALAPWS RVQAKIAASN DATA SEQUENCE TGELDALQQL GFSLVEGEVD LALPVNNVSD SGAVVAQETD IPALRQLASA DATA SEQUENCE AFAQSRFRAP WYAPDASGRF YAQWIENAVR GTFDHQCLIL RAASGDIRGY DATA SEQUENCE VSLRELNATD ARIGLLAGRG AGAELMQTAL NWAYARGKTT LRVATQMGNT DATA SEQUENCE AALKRYIQSG ANVESTAYWL YR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.097 176.094 0.004 0.000 1.182 3 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 4 R N 4.082 124.580 120.500 -0.002 0.000 2.670 4 R HA 0.966 5.306 4.340 0.000 0.000 0.289 4 R C -0.693 175.604 176.300 -0.005 0.000 0.965 4 R CA -0.213 55.890 56.100 0.004 0.000 0.899 4 R CB 2.211 32.514 30.300 0.004 0.000 1.173 4 R HN 1.186 nan 8.270 nan 0.000 0.456 5 A N 0.922 123.744 122.820 0.004 0.000 2.594 5 A HA 0.450 4.770 4.320 0.000 0.000 0.296 5 A C -0.788 176.803 177.584 0.012 0.000 1.061 5 A CA -0.838 51.196 52.037 -0.005 0.000 0.689 5 A CB 1.597 20.586 19.000 -0.019 0.000 1.280 5 A HN 0.724 nan 8.150 nan 0.000 0.406 6 S N 0.700 116.403 115.700 0.004 0.000 2.584 6 S HA 0.779 5.249 4.470 0.000 0.000 0.273 6 S C -0.274 174.330 174.600 0.006 0.000 1.311 6 S CA -0.317 57.892 58.200 0.015 0.000 1.034 6 S CB 0.477 63.682 63.200 0.009 0.000 0.939 6 S HN 0.635 nan 8.310 nan 0.000 0.513 7 I N 1.865 122.447 120.570 0.021 0.000 2.439 7 I HA 0.434 4.604 4.170 0.000 0.000 0.285 7 I C -0.645 175.445 176.117 -0.044 0.000 1.021 7 I CA -0.442 60.835 61.300 -0.038 0.000 1.091 7 I CB 1.671 39.678 38.000 0.012 0.000 1.242 7 I HN 0.585 nan 8.210 nan 0.000 0.439 8 E N 7.390 127.512 120.200 -0.130 0.000 2.248 8 E HA 0.433 4.783 4.350 0.000 0.000 0.267 8 E C -2.588 173.913 176.600 -0.164 0.000 0.877 8 E CA -1.995 54.367 56.400 -0.064 0.000 0.759 8 E CB 2.420 32.116 29.700 -0.008 0.000 1.182 8 E HN 0.220 nan 8.360 nan 0.000 0.418 9 P HA 0.087 nan 4.420 nan 0.000 0.268 9 P C -0.028 177.297 177.300 0.042 0.000 1.205 9 P CA -0.068 63.044 63.100 0.020 0.000 0.771 9 P CB 0.708 32.553 31.700 0.241 0.000 0.858 10 L N 3.367 124.625 121.223 0.059 0.000 2.387 10 L HA 0.073 4.413 4.340 0.000 0.000 0.267 10 L C 1.762 178.736 176.870 0.173 0.000 1.197 10 L CA -0.083 54.830 54.840 0.122 0.000 1.070 10 L CB -0.634 41.510 42.059 0.142 0.000 1.349 10 L HN 0.403 nan 8.230 nan 0.000 0.422 11 T N 0.122 114.771 114.554 0.158 0.000 2.635 11 T HA -0.280 4.071 4.350 0.000 0.000 0.267 11 T C 1.378 176.171 174.700 0.156 0.000 1.040 11 T CA 1.983 64.172 62.100 0.148 0.000 1.156 11 T CB -0.210 68.736 68.868 0.129 0.000 0.863 11 T HN 0.733 nan 8.240 nan 0.000 0.430 12 W N 1.775 123.084 121.300 0.015 0.000 2.379 12 W HA -0.057 4.604 4.660 0.000 0.000 0.307 12 W C 2.273 178.787 176.519 -0.008 0.000 1.200 12 W CA 1.122 58.453 57.345 -0.023 0.000 1.297 12 W CB -0.104 29.305 29.460 -0.086 0.000 1.140 12 W HN 0.312 nan 8.180 nan 0.000 0.507 13 E N -0.233 120.168 120.200 0.336 0.000 2.150 13 E HA -0.218 4.132 4.350 0.000 0.000 0.193 13 E C 1.783 178.496 176.600 0.187 0.000 0.985 13 E CA 1.439 57.991 56.400 0.254 0.000 0.814 13 E CB -0.516 29.476 29.700 0.486 0.000 0.752 13 E HN 0.531 nan 8.360 nan 0.000 0.466 14 N N 0.600 119.405 118.700 0.175 0.000 2.120 14 N HA -0.157 4.583 4.740 0.000 0.000 0.188 14 N C 1.930 177.466 175.510 0.044 0.000 1.024 14 N CA 0.869 54.014 53.050 0.158 0.000 0.852 14 N CB -0.090 38.491 38.487 0.156 0.000 1.003 14 N HN 0.079 nan 8.380 nan 0.000 0.424 15 A N 0.618 123.395 122.820 -0.073 0.000 1.930 15 A HA -0.114 4.206 4.320 0.000 0.000 0.217 15 A C 1.919 179.352 177.584 -0.251 0.000 1.175 15 A CA 0.870 52.813 52.037 -0.155 0.000 0.627 15 A CB -0.701 18.177 19.000 -0.203 0.000 0.815 15 A HN 0.356 nan 8.150 nan 0.000 0.443 16 F N -0.768 118.805 119.950 -0.629 0.000 2.128 16 F HA -0.018 4.509 4.527 0.000 0.000 0.295 16 F C 1.594 177.103 175.800 -0.486 0.000 1.100 16 F CA 1.411 58.919 58.000 -0.821 0.000 1.260 16 F CB -0.103 37.949 39.000 -1.581 0.000 1.009 16 F HN 0.193 nan 8.300 nan 0.000 0.476 17 F N 0.499 120.405 119.950 -0.073 0.000 2.698 17 F HA 0.330 4.858 4.527 0.000 0.000 0.295 17 F C 1.773 177.552 175.800 -0.035 0.000 1.124 17 F CA 0.441 58.421 58.000 -0.033 0.000 1.426 17 F CB -0.763 38.355 39.000 0.197 0.000 1.120 17 F HN 0.035 nan 8.300 nan 0.000 0.583 18 G N 1.624 110.491 108.800 0.111 0.000 2.324 18 G HA2 -0.038 3.922 3.960 0.000 0.000 0.292 18 G HA3 -0.038 3.922 3.960 0.000 0.000 0.292 18 G C -0.263 174.706 174.900 0.115 0.000 1.079 18 G CA 0.192 45.332 45.100 0.067 0.000 1.026 18 G HN 0.623 nan 8.290 nan 0.000 0.506 19 V N -3.018 116.995 119.914 0.165 0.000 3.141 19 V HA 0.792 4.912 4.120 0.000 0.000 0.312 19 V C 0.184 176.377 176.094 0.165 0.000 1.157 19 V CA -1.041 61.351 62.300 0.155 0.000 1.041 19 V CB 2.356 34.290 31.823 0.186 0.000 1.071 19 V HN 0.390 nan 8.190 nan 0.000 0.441 20 N N 1.439 120.239 118.700 0.167 0.000 3.012 20 N HA 0.357 5.097 4.740 0.000 0.000 0.270 20 N C -0.275 175.475 175.510 0.400 0.000 1.469 20 N CA 0.022 53.219 53.050 0.245 0.000 0.928 20 N CB 0.693 39.271 38.487 0.150 0.000 1.219 20 N HN 1.039 nan 8.380 nan 0.000 0.492 21 S N 0.880 116.780 115.700 0.332 0.000 2.621 21 S HA 0.916 5.386 4.470 0.000 0.000 0.302 21 S C -0.344 174.247 174.600 -0.015 0.000 1.093 21 S CA -0.675 57.646 58.200 0.202 0.000 1.017 21 S CB 2.364 65.650 63.200 0.142 0.000 1.077 21 S HN 0.407 nan 8.310 nan 0.000 0.517 22 A N 0.853 123.462 122.820 -0.351 0.000 2.566 22 A HA 0.822 5.142 4.320 0.000 0.000 0.292 22 A C -1.270 176.122 177.584 -0.319 0.000 1.112 22 A CA -0.888 50.758 52.037 -0.651 0.000 0.707 22 A CB 1.169 19.121 19.000 -1.747 0.000 1.302 22 A HN 1.083 nan 8.150 nan 0.000 0.409 23 I N 0.803 121.244 120.570 -0.214 0.000 2.474 23 I HA 0.630 4.800 4.170 0.000 0.000 0.294 23 I C -1.294 174.785 176.117 -0.065 0.000 1.005 23 I CA -0.872 60.402 61.300 -0.044 0.000 1.113 23 I CB 1.797 39.837 38.000 0.067 0.000 1.289 23 I HN 0.372 nan 8.210 nan 0.000 0.436 24 V N 7.603 127.514 119.914 -0.005 0.000 2.394 24 V HA 0.549 4.669 4.120 0.000 0.000 0.282 24 V C -0.348 175.717 176.094 -0.049 0.000 1.031 24 V CA -0.588 61.696 62.300 -0.026 0.000 0.881 24 V CB 1.489 33.312 31.823 -0.001 0.000 0.982 24 V HN 0.733 nan 8.190 nan 0.000 0.451 25 R N 5.518 125.988 120.500 -0.050 0.000 2.435 25 R HA 0.539 4.879 4.340 0.000 0.000 0.308 25 R C -1.081 175.184 176.300 -0.059 0.000 0.975 25 R CA -0.666 55.396 56.100 -0.064 0.000 0.867 25 R CB 1.151 31.419 30.300 -0.054 0.000 1.171 25 R HN 0.569 nan 8.270 nan 0.000 0.470 26 I N 2.580 123.103 120.570 -0.078 0.000 2.618 26 I HA 0.101 4.271 4.170 0.000 0.000 0.284 26 I C 0.435 176.522 176.117 -0.050 0.000 1.146 26 I CA 0.842 62.103 61.300 -0.065 0.000 1.425 26 I CB 1.076 39.026 38.000 -0.084 0.000 1.383 26 I HN 0.743 nan 8.210 nan 0.000 0.562 27 T N 2.527 117.060 114.554 -0.034 0.000 2.827 27 T HA 0.124 4.474 4.350 0.000 0.000 0.328 27 T C 0.673 175.363 174.700 -0.016 0.000 1.598 27 T CA -0.069 62.015 62.100 -0.026 0.000 1.043 27 T CB 1.260 70.113 68.868 -0.024 0.000 1.447 27 T HN 0.675 nan 8.240 nan 0.000 0.491 28 S N 1.361 117.052 115.700 -0.014 0.000 2.406 28 S HA 0.112 4.583 4.470 0.000 0.000 0.228 28 S C 0.702 175.301 174.600 -0.003 0.000 1.020 28 S CA 0.622 58.817 58.200 -0.008 0.000 0.965 28 S CB -0.242 62.953 63.200 -0.008 0.000 0.798 28 S HN 0.715 nan 8.310 nan 0.000 0.488 29 E N 1.886 122.084 120.200 -0.003 0.000 2.280 29 E HA 0.619 4.969 4.350 0.000 0.000 0.279 29 E C -0.390 176.213 176.600 0.005 0.000 1.325 29 E CA -0.278 56.123 56.400 0.002 0.000 1.486 29 E CB 0.444 30.145 29.700 0.001 0.000 1.466 29 E HN 0.601 nan 8.360 nan 0.000 0.473 30 A N 1.782 124.607 122.820 0.008 0.000 2.609 30 A HA 0.620 4.940 4.320 0.000 0.000 0.291 30 A C -2.837 174.759 177.584 0.020 0.000 1.096 30 A CA -1.476 50.570 52.037 0.014 0.000 0.684 30 A CB 1.267 20.273 19.000 0.010 0.000 1.282 30 A HN 0.036 nan 8.150 nan 0.000 0.412 31 P HA 0.389 nan 4.420 nan 0.000 0.272 31 P C -0.492 176.829 177.300 0.034 0.000 1.230 31 P CA -0.254 62.866 63.100 0.034 0.000 0.788 31 P CB 0.263 31.991 31.700 0.047 0.000 0.949 32 L N 1.203 122.447 121.223 0.034 0.000 2.543 32 L HA -0.042 4.298 4.340 0.000 0.000 0.285 32 L C 0.707 177.605 176.870 0.048 0.000 1.236 32 L CA -0.090 54.771 54.840 0.035 0.000 0.871 32 L CB -0.240 41.840 42.059 0.034 0.000 1.121 32 L HN 0.281 nan 8.230 nan 0.000 0.501 33 L N 4.233 125.483 121.223 0.045 0.000 2.261 33 L HA 0.391 4.731 4.340 0.000 0.000 0.289 33 L C 0.247 177.164 176.870 0.078 0.000 1.059 33 L CA 0.388 55.266 54.840 0.065 0.000 0.816 33 L CB 0.701 42.789 42.059 0.048 0.000 1.191 33 L HN 0.746 nan 8.230 nan 0.000 0.431 34 T N 1.922 116.534 114.554 0.096 0.000 2.906 34 T HA 0.572 4.923 4.350 0.000 0.000 0.295 34 T C -2.189 172.577 174.700 0.111 0.000 1.075 34 T CA -1.764 60.391 62.100 0.090 0.000 1.005 34 T CB 1.611 70.522 68.868 0.072 0.000 1.136 34 T HN 0.265 nan 8.240 nan 0.000 0.498 35 P HA -0.086 nan 4.420 nan 0.000 0.216 35 P C 1.035 178.390 177.300 0.092 0.000 1.153 35 P CA 1.063 64.219 63.100 0.094 0.000 0.858 35 P CB 0.038 31.780 31.700 0.070 0.000 0.789 36 D N -0.889 119.557 120.400 0.077 0.000 2.117 36 D HA -0.106 4.534 4.640 0.000 0.000 0.197 36 D C 1.986 178.343 176.300 0.095 0.000 0.987 36 D CA 1.520 55.561 54.000 0.068 0.000 0.829 36 D CB -0.601 40.229 40.800 0.050 0.000 0.961 36 D HN 0.056 nan 8.370 nan 0.000 0.460 37 A N 0.477 123.370 122.820 0.121 0.000 1.972 37 A HA -0.097 4.223 4.320 0.000 0.000 0.219 37 A C 2.303 180.051 177.584 0.275 0.000 1.169 37 A CA 0.813 52.953 52.037 0.173 0.000 0.635 37 A CB -0.590 18.504 19.000 0.157 0.000 0.810 37 A HN 0.221 nan 8.150 nan 0.000 0.446 38 L N -1.069 120.301 121.223 0.246 0.000 2.492 38 L HA 0.003 4.343 4.340 0.000 0.000 0.223 38 L C 2.854 179.914 176.870 0.317 0.000 1.132 38 L CA 0.473 55.502 54.840 0.315 0.000 0.850 38 L CB -0.322 41.864 42.059 0.212 0.000 0.966 38 L HN 0.410 nan 8.230 nan 0.000 0.454 39 A N 1.232 124.156 122.820 0.174 0.000 1.877 39 A HA -0.089 4.231 4.320 0.000 0.000 0.216 39 A C -0.499 177.084 177.584 -0.002 0.000 1.186 39 A CA 1.373 53.456 52.037 0.077 0.000 0.620 39 A CB -1.719 17.299 19.000 0.030 0.000 0.822 39 A HN 0.286 nan 8.150 nan 0.000 0.443 40 P HA 0.154 nan 4.420 nan 0.000 0.249 40 P C -1.183 175.688 177.300 -0.715 0.000 1.593 40 P CA 0.036 62.871 63.100 -0.441 0.000 0.896 40 P CB -0.635 30.730 31.700 -0.559 0.000 1.581 41 W N -0.354 120.952 121.300 0.010 0.000 2.936 41 W HA 0.277 4.937 4.660 0.000 0.000 0.338 41 W C 1.448 177.961 176.519 -0.010 0.000 1.121 41 W CA -0.630 56.721 57.345 0.009 0.000 1.209 41 W CB 1.253 30.724 29.460 0.018 0.000 1.420 41 W HN -0.239 nan 8.180 nan 0.000 0.516 42 S N 0.725 116.562 115.700 0.228 0.000 2.461 42 S HA 0.138 4.608 4.470 0.000 0.000 0.228 42 S C 0.571 175.210 174.600 0.065 0.000 1.005 42 S CA 0.474 58.735 58.200 0.101 0.000 0.942 42 S CB 0.144 63.380 63.200 0.059 0.000 0.776 42 S HN 0.431 nan 8.310 nan 0.000 0.514 43 R N -0.051 120.506 120.500 0.095 0.000 2.579 43 R HA 0.592 4.932 4.340 0.000 0.000 0.260 43 R C -2.353 173.930 176.300 -0.029 0.000 1.103 43 R CA -0.356 55.736 56.100 -0.013 0.000 0.942 43 R CB 1.490 31.705 30.300 -0.143 0.000 1.251 43 R HN 0.059 nan 8.270 nan 0.000 0.450 44 V N 4.501 124.362 119.914 -0.088 0.000 2.604 44 V HA 0.549 4.669 4.120 0.000 0.000 0.305 44 V C -0.489 175.623 176.094 0.030 0.000 1.043 44 V CA -0.727 61.526 62.300 -0.078 0.000 0.888 44 V CB 1.899 33.698 31.823 -0.041 0.000 0.995 44 V HN 0.740 nan 8.190 nan 0.000 0.429 45 Q N 2.284 122.142 119.800 0.096 0.000 2.301 45 Q HA 0.876 5.216 4.340 0.000 0.000 0.267 45 Q C -0.666 175.582 176.000 0.414 0.000 1.035 45 Q CA -0.774 55.208 55.803 0.298 0.000 0.856 45 Q CB 2.702 31.542 28.738 0.170 0.000 1.337 45 Q HN 0.907 nan 8.270 nan 0.000 0.450 46 A N 1.809 124.904 122.820 0.457 0.000 2.427 46 A HA 0.554 4.874 4.320 0.000 0.000 0.298 46 A C -1.473 176.082 177.584 -0.049 0.000 1.036 46 A CA -0.670 51.430 52.037 0.104 0.000 0.701 46 A CB 1.512 20.399 19.000 -0.189 0.000 1.250 46 A HN 0.579 nan 8.150 nan 0.000 0.412 47 K N 2.909 123.070 120.400 -0.399 0.000 2.307 47 K HA 0.703 5.023 4.320 0.000 0.000 0.263 47 K C -0.976 175.361 176.600 -0.439 0.000 0.973 47 K CA -0.473 55.337 56.287 -0.795 0.000 0.846 47 K CB 0.729 32.361 32.500 -1.447 0.000 1.100 47 K HN 0.776 nan 8.250 nan 0.000 0.438 48 I N 0.449 120.819 120.570 -0.334 0.000 2.785 48 I HA 0.606 4.776 4.170 0.000 0.000 0.302 48 I C -0.285 175.702 176.117 -0.217 0.000 1.069 48 I CA -1.263 59.909 61.300 -0.214 0.000 1.045 48 I CB 2.060 39.985 38.000 -0.125 0.000 1.236 48 I HN 0.571 nan 8.210 nan 0.000 0.429 49 A N 3.359 126.074 122.820 -0.176 0.000 2.511 49 A HA 0.497 4.817 4.320 0.000 0.000 0.242 49 A C 1.367 178.845 177.584 -0.177 0.000 1.069 49 A CA 0.345 52.274 52.037 -0.181 0.000 0.763 49 A CB 0.404 19.328 19.000 -0.126 0.000 1.001 49 A HN 1.203 nan 8.150 nan 0.000 0.498 50 A N 2.135 124.771 122.820 -0.305 0.000 2.019 50 A HA -0.069 4.251 4.320 0.000 0.000 0.219 50 A C 2.280 179.841 177.584 -0.038 0.000 1.164 50 A CA 2.130 53.966 52.037 -0.335 0.000 0.644 50 A CB -0.817 17.830 19.000 -0.588 0.000 0.805 50 A HN 1.636 nan 8.150 nan 0.000 0.449 51 S N -0.298 115.365 115.700 -0.061 0.000 2.481 51 S HA -0.034 4.436 4.470 0.000 0.000 0.231 51 S C 0.894 175.491 174.600 -0.005 0.000 0.996 51 S CA 0.511 58.699 58.200 -0.020 0.000 0.942 51 S CB -0.382 62.797 63.200 -0.036 0.000 0.768 51 S HN 0.464 nan 8.310 nan 0.000 0.520 52 N N 2.924 121.617 118.700 -0.011 0.000 2.868 52 N HA 0.119 4.859 4.740 0.000 0.000 0.252 52 N C 0.978 176.492 175.510 0.006 0.000 1.130 52 N CA 0.454 53.496 53.050 -0.014 0.000 1.026 52 N CB 0.756 39.220 38.487 -0.038 0.000 1.335 52 N HN 0.550 nan 8.380 nan 0.000 0.516 53 T N -1.699 112.862 114.554 0.012 0.000 2.995 53 T HA -0.018 4.332 4.350 0.000 0.000 0.269 53 T C 1.891 176.589 174.700 -0.004 0.000 1.091 53 T CA 0.892 63.000 62.100 0.013 0.000 1.128 53 T CB -0.124 68.752 68.868 0.014 0.000 0.891 53 T HN 0.273 nan 8.240 nan 0.000 0.492 54 G N 1.562 110.356 108.800 -0.011 0.000 2.421 54 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 54 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 54 G C 1.523 176.407 174.900 -0.028 0.000 1.171 54 G CA 0.640 45.730 45.100 -0.017 0.000 0.775 54 G HN 0.606 nan 8.290 nan 0.000 0.543 55 E N -0.283 119.894 120.200 -0.039 0.000 2.106 55 E HA -0.067 4.283 4.350 0.000 0.000 0.192 55 E C 2.386 178.943 176.600 -0.072 0.000 0.984 55 E CA 0.570 56.931 56.400 -0.065 0.000 0.806 55 E CB -0.160 29.493 29.700 -0.079 0.000 0.750 55 E HN 0.332 nan 8.360 nan 0.000 0.458 56 L N 1.882 123.081 121.223 -0.041 0.000 1.989 56 L HA -0.210 4.130 4.340 0.000 0.000 0.211 56 L C 1.537 178.385 176.870 -0.037 0.000 1.071 56 L CA 2.000 56.817 54.840 -0.038 0.000 0.749 56 L CB -0.358 41.692 42.059 -0.015 0.000 0.890 56 L HN -0.027 nan 8.230 nan 0.000 0.431 57 D N -0.347 120.039 120.400 -0.023 0.000 2.183 57 D HA -0.062 4.578 4.640 0.000 0.000 0.203 57 D C 2.190 178.487 176.300 -0.004 0.000 0.969 57 D CA 1.247 55.241 54.000 -0.009 0.000 0.842 57 D CB -0.091 40.706 40.800 -0.005 0.000 0.957 57 D HN 0.515 nan 8.370 nan 0.000 0.484 58 A N 0.872 123.679 122.820 -0.022 0.000 1.908 58 A HA -0.139 4.182 4.320 0.000 0.000 0.218 58 A C 2.349 179.921 177.584 -0.019 0.000 1.181 58 A CA 0.988 53.013 52.037 -0.020 0.000 0.627 58 A CB -0.741 18.235 19.000 -0.040 0.000 0.818 58 A HN 0.202 nan 8.150 nan 0.000 0.445 59 L N -1.167 120.007 121.223 -0.081 0.000 2.109 59 L HA -0.185 4.156 4.340 0.000 0.000 0.207 59 L C 2.836 179.780 176.870 0.124 0.000 1.086 59 L CA 1.226 55.984 54.840 -0.138 0.000 0.760 59 L CB -0.525 41.259 42.059 -0.459 0.000 0.910 59 L HN 0.463 nan 8.230 nan 0.000 0.437 60 Q N -0.351 119.497 119.800 0.080 0.000 2.167 60 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 60 Q C 2.170 178.241 176.000 0.118 0.000 0.970 60 Q CA 1.374 57.248 55.803 0.119 0.000 0.855 60 Q CB -0.087 28.686 28.738 0.059 0.000 0.911 60 Q HN 0.481 nan 8.270 nan 0.000 0.438 61 Q N 0.594 120.448 119.800 0.089 0.000 2.226 61 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 61 Q C 1.303 177.372 176.000 0.114 0.000 0.975 61 Q CA 0.876 56.728 55.803 0.082 0.000 0.866 61 Q CB 0.144 28.916 28.738 0.057 0.000 0.915 61 Q HN 0.356 nan 8.270 nan 0.000 0.440 62 L N -0.994 120.336 121.223 0.178 0.000 2.611 62 L HA 0.275 4.615 4.340 0.000 0.000 0.229 62 L C 0.984 177.991 176.870 0.228 0.000 1.137 62 L CA 0.384 55.359 54.840 0.225 0.000 0.901 62 L CB 0.440 42.686 42.059 0.313 0.000 1.098 62 L HN 0.448 nan 8.230 nan 0.000 0.456 63 G N -0.804 108.119 108.800 0.205 0.000 2.141 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.231 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.231 63 G C 0.120 175.096 174.900 0.128 0.000 0.984 63 G CA -0.558 44.620 45.100 0.130 0.000 0.660 63 G HN 0.125 nan 8.290 nan 0.000 0.525 64 F N 1.762 121.761 119.950 0.082 0.000 2.459 64 F HA 0.587 5.114 4.527 0.000 0.000 0.346 64 F C 1.069 176.913 175.800 0.074 0.000 1.128 64 F CA 0.355 58.404 58.000 0.083 0.000 1.268 64 F CB 1.463 40.494 39.000 0.052 0.000 1.161 64 F HN 0.041 nan 8.300 nan 0.000 0.583 65 S N 2.545 118.388 115.700 0.239 0.000 2.542 65 S HA 0.491 4.961 4.470 0.000 0.000 0.293 65 S C -1.120 173.502 174.600 0.036 0.000 1.089 65 S CA -0.750 57.552 58.200 0.170 0.000 0.961 65 S CB 1.868 65.263 63.200 0.325 0.000 1.062 65 S HN 0.498 nan 8.310 nan 0.000 0.483 66 L N 3.291 124.516 121.223 0.004 0.000 2.499 66 L HA 0.242 4.582 4.340 0.000 0.000 0.273 66 L C 0.484 177.280 176.870 -0.123 0.000 1.195 66 L CA 0.785 55.579 54.840 -0.077 0.000 0.882 66 L CB 0.386 42.384 42.059 -0.102 0.000 1.133 66 L HN 0.571 nan 8.230 nan 0.000 0.483 67 V N 3.489 123.238 119.914 -0.274 0.000 2.806 67 V HA 0.269 4.389 4.120 0.000 0.000 0.239 67 V C 0.252 176.261 176.094 -0.142 0.000 1.113 67 V CA 1.012 63.081 62.300 -0.385 0.000 1.137 67 V CB -0.225 30.946 31.823 -1.086 0.000 0.865 67 V HN 0.985 nan 8.190 nan 0.000 0.482 68 E N -1.028 119.148 120.200 -0.040 0.000 2.403 68 E HA 0.509 4.859 4.350 0.000 0.000 0.280 68 E C -0.642 176.091 176.600 0.222 0.000 1.101 68 E CA -0.492 55.959 56.400 0.085 0.000 0.856 68 E CB 1.166 30.902 29.700 0.059 0.000 1.303 68 E HN 0.145 nan 8.360 nan 0.000 0.441 69 G N 0.631 109.573 108.800 0.236 0.000 2.410 69 G HA2 0.581 4.542 3.960 0.000 0.000 0.330 69 G HA3 0.581 4.542 3.960 0.000 0.000 0.330 69 G C -0.881 174.090 174.900 0.119 0.000 1.142 69 G CA -0.502 44.731 45.100 0.222 0.000 0.902 69 G HN 0.374 nan 8.290 nan 0.000 0.491 70 E N 0.053 120.268 120.200 0.026 0.000 2.317 70 E HA 0.498 4.848 4.350 0.000 0.000 0.270 70 E C -1.108 175.484 176.600 -0.013 0.000 0.885 70 E CA -0.763 55.669 56.400 0.053 0.000 0.760 70 E CB 2.567 32.327 29.700 0.099 0.000 1.227 70 E HN 0.203 nan 8.360 nan 0.000 0.434 71 V N 1.549 121.482 119.914 0.031 0.000 2.487 71 V HA 0.278 4.399 4.120 0.000 0.000 0.298 71 V C -0.590 175.525 176.094 0.034 0.000 1.028 71 V CA -0.822 61.486 62.300 0.014 0.000 0.860 71 V CB 1.970 33.816 31.823 0.039 0.000 0.991 71 V HN 0.545 nan 8.190 nan 0.000 0.427 72 D N 3.553 123.955 120.400 0.004 0.000 2.217 72 D HA 0.725 5.365 4.640 0.000 0.000 0.243 72 D C -0.918 175.379 176.300 -0.005 0.000 1.054 72 D CA -0.065 53.936 54.000 0.003 0.000 0.838 72 D CB 1.608 42.402 40.800 -0.011 0.000 1.162 72 D HN 0.297 nan 8.370 nan 0.000 0.472 73 L N 1.747 122.959 121.223 -0.018 0.000 2.309 73 L HA 0.944 5.284 4.340 0.000 0.000 0.261 73 L C -0.418 176.427 176.870 -0.042 0.000 1.021 73 L CA -0.928 53.901 54.840 -0.018 0.000 0.823 73 L CB 2.005 44.066 42.059 0.004 0.000 1.366 73 L HN 0.485 nan 8.230 nan 0.000 0.423 74 A N 1.210 124.016 122.820 -0.024 0.000 2.539 74 A HA 0.947 5.267 4.320 0.000 0.000 0.296 74 A C -1.911 175.669 177.584 -0.007 0.000 1.073 74 A CA -0.483 51.541 52.037 -0.023 0.000 0.700 74 A CB 1.654 20.648 19.000 -0.011 0.000 1.296 74 A HN 0.468 nan 8.150 nan 0.000 0.405 75 L N -0.667 120.555 121.223 -0.002 0.000 2.393 75 L HA 0.805 5.146 4.340 0.000 0.000 0.260 75 L C -2.873 174.012 176.870 0.025 0.000 1.002 75 L CA -2.916 51.932 54.840 0.014 0.000 0.818 75 L CB 0.364 42.435 42.059 0.020 0.000 1.369 75 L HN 0.383 nan 8.230 nan 0.000 0.412 76 P HA 0.183 nan 4.420 nan 0.000 0.271 76 P C -0.633 176.698 177.300 0.051 0.000 1.218 76 P CA -0.139 62.984 63.100 0.038 0.000 0.780 76 P CB 1.122 32.842 31.700 0.033 0.000 0.901 77 V N 4.187 124.143 119.914 0.071 0.000 2.334 77 V HA 0.179 4.299 4.120 0.000 0.000 0.267 77 V C 0.814 176.972 176.094 0.106 0.000 1.040 77 V CA 0.247 62.607 62.300 0.100 0.000 0.866 77 V CB -0.412 31.496 31.823 0.142 0.000 1.019 77 V HN 0.610 nan 8.190 nan 0.000 0.468 78 N N 3.110 121.849 118.700 0.065 0.000 2.374 78 N HA 0.177 4.918 4.740 0.000 0.000 0.127 78 N C 0.430 175.924 175.510 -0.027 0.000 1.501 78 N CA -0.672 52.402 53.050 0.040 0.000 1.119 78 N CB 0.203 38.705 38.487 0.024 0.000 1.122 78 N HN 0.637 nan 8.380 nan 0.000 0.346 79 N N 2.139 120.812 118.700 -0.045 0.000 2.466 79 N HA 0.093 4.833 4.740 0.000 0.000 0.263 79 N C -0.819 174.618 175.510 -0.121 0.000 1.178 79 N CA -0.267 52.730 53.050 -0.089 0.000 0.983 79 N CB 0.250 38.709 38.487 -0.047 0.000 1.331 79 N HN 0.160 nan 8.380 nan 0.000 0.500 80 V N 1.350 121.120 119.914 -0.240 0.000 2.834 80 V HA 0.816 4.937 4.120 0.000 0.000 0.313 80 V C 0.095 176.087 176.094 -0.169 0.000 1.060 80 V CA -0.499 61.676 62.300 -0.209 0.000 0.989 80 V CB 1.469 33.127 31.823 -0.275 0.000 1.041 80 V HN 0.632 nan 8.190 nan 0.000 0.459 81 S N 0.660 116.309 115.700 -0.085 0.000 2.688 81 S HA 0.519 4.989 4.470 0.000 0.000 0.275 81 S C -1.319 173.277 174.600 -0.006 0.000 1.175 81 S CA -0.653 57.518 58.200 -0.049 0.000 0.818 81 S CB 1.640 64.820 63.200 -0.035 0.000 1.157 81 S HN 0.980 nan 8.310 nan 0.000 0.482 82 D N 0.884 121.288 120.400 0.006 0.000 2.373 82 D HA 0.447 5.087 4.640 0.000 0.000 0.227 82 D C 1.196 177.513 176.300 0.029 0.000 1.091 82 D CA -0.257 53.760 54.000 0.028 0.000 0.840 82 D CB 1.602 42.419 40.800 0.028 0.000 1.060 82 D HN 0.553 nan 8.370 nan 0.000 0.502 83 S N 2.329 118.052 115.700 0.040 0.000 2.522 83 S HA 0.151 4.621 4.470 0.000 0.000 0.227 83 S C 1.648 176.270 174.600 0.036 0.000 0.986 83 S CA 0.533 58.754 58.200 0.035 0.000 0.929 83 S CB -0.002 63.223 63.200 0.041 0.000 0.769 83 S HN 0.813 nan 8.310 nan 0.000 0.529 84 G N 0.842 109.667 108.800 0.042 0.000 2.175 84 G HA2 -0.091 3.869 3.960 0.000 0.000 0.244 84 G HA3 -0.091 3.869 3.960 0.000 0.000 0.244 84 G C 0.305 175.234 174.900 0.049 0.000 0.982 84 G CA -0.033 45.091 45.100 0.041 0.000 0.641 84 G HN 1.277 nan 8.290 nan 0.000 0.527 85 A N -0.451 122.404 122.820 0.058 0.000 2.507 85 A HA 0.627 4.947 4.320 0.000 0.000 0.235 85 A C 0.923 178.552 177.584 0.075 0.000 1.070 85 A CA 0.835 52.912 52.037 0.067 0.000 0.768 85 A CB 0.455 19.500 19.000 0.075 0.000 1.011 85 A HN 1.961 nan 8.150 nan 0.000 0.502 86 V N 0.067 120.024 119.914 0.071 0.000 2.960 86 V HA 0.715 4.835 4.120 0.000 0.000 0.315 86 V C 0.016 176.157 176.094 0.079 0.000 1.087 86 V CA -1.005 61.338 62.300 0.072 0.000 0.982 86 V CB 1.404 33.260 31.823 0.055 0.000 1.039 86 V HN 0.679 nan 8.190 nan 0.000 0.437 87 V N 2.928 122.893 119.914 0.085 0.000 2.508 87 V HA 0.530 4.651 4.120 0.000 0.000 0.281 87 V C 1.166 177.292 176.094 0.053 0.000 1.041 87 V CA 0.486 62.838 62.300 0.086 0.000 1.016 87 V CB 0.750 32.637 31.823 0.107 0.000 0.984 87 V HN 1.346 nan 8.190 nan 0.000 0.478 88 A N 6.207 129.048 122.820 0.036 0.000 2.498 88 A HA 0.414 4.735 4.320 0.000 0.000 0.239 88 A C 0.177 177.766 177.584 0.008 0.000 1.068 88 A CA -0.113 51.931 52.037 0.013 0.000 0.766 88 A CB 0.189 19.182 19.000 -0.011 0.000 1.003 88 A HN 0.784 nan 8.150 nan 0.000 0.497 89 Q N 0.383 120.184 119.800 0.003 0.000 2.378 89 Q HA 0.257 4.597 4.340 0.000 0.000 0.276 89 Q C 0.644 176.639 176.000 -0.007 0.000 1.083 89 Q CA -0.695 55.110 55.803 0.003 0.000 0.856 89 Q CB 0.997 29.741 28.738 0.010 0.000 1.383 89 Q HN 0.860 nan 8.270 nan 0.000 0.458 90 E N 0.276 120.473 120.200 -0.006 0.000 2.130 90 E HA -0.194 4.156 4.350 0.000 0.000 0.196 90 E C 1.468 178.063 176.600 -0.009 0.000 0.998 90 E CA 2.054 58.449 56.400 -0.009 0.000 0.806 90 E CB 0.037 29.734 29.700 -0.005 0.000 0.738 90 E HN 0.784 nan 8.360 nan 0.000 0.459 91 T N -0.517 114.034 114.554 -0.005 0.000 2.977 91 T HA -0.121 4.229 4.350 0.000 0.000 0.271 91 T C 1.193 175.887 174.700 -0.010 0.000 1.105 91 T CA 1.075 63.172 62.100 -0.005 0.000 1.116 91 T CB -0.045 68.823 68.868 0.000 0.000 0.878 91 T HN 0.003 nan 8.240 nan 0.000 0.509 92 D N 0.727 121.118 120.400 -0.015 0.000 2.348 92 D HA 0.223 4.863 4.640 0.000 0.000 0.211 92 D C 1.944 178.218 176.300 -0.044 0.000 0.998 92 D CA 0.129 54.113 54.000 -0.027 0.000 0.873 92 D CB -0.014 40.769 40.800 -0.028 0.000 0.925 92 D HN 0.438 nan 8.370 nan 0.000 0.524 93 I N 1.698 122.246 120.570 -0.037 0.000 2.127 93 I HA -0.226 3.945 4.170 0.000 0.000 0.241 93 I C -0.563 175.532 176.117 -0.037 0.000 1.075 93 I CA 1.370 62.645 61.300 -0.041 0.000 1.334 93 I CB -1.432 36.552 38.000 -0.027 0.000 1.040 93 I HN -0.016 nan 8.210 nan 0.000 0.405 94 P HA -0.201 nan 4.420 nan 0.000 0.215 94 P C 1.472 178.758 177.300 -0.024 0.000 1.157 94 P CA 2.010 65.102 63.100 -0.014 0.000 0.874 94 P CB -0.050 31.646 31.700 -0.006 0.000 0.790 95 A N -0.856 121.944 122.820 -0.034 0.000 1.898 95 A HA -0.145 4.175 4.320 0.000 0.000 0.216 95 A C 2.243 179.774 177.584 -0.088 0.000 1.181 95 A CA 1.381 53.392 52.037 -0.042 0.000 0.620 95 A CB -1.624 17.356 19.000 -0.034 0.000 0.819 95 A HN 0.105 nan 8.150 nan 0.000 0.442 96 L N -1.128 120.012 121.223 -0.138 0.000 2.056 96 L HA -0.169 4.171 4.340 0.000 0.000 0.207 96 L C 2.871 179.627 176.870 -0.189 0.000 1.078 96 L CA 1.295 55.972 54.840 -0.271 0.000 0.749 96 L CB -0.444 41.440 42.059 -0.290 0.000 0.901 96 L HN 0.351 nan 8.230 nan 0.000 0.433 97 R N -0.469 119.982 120.500 -0.082 0.000 2.073 97 R HA -0.230 4.111 4.340 0.000 0.000 0.234 97 R C 2.314 178.629 176.300 0.024 0.000 1.134 97 R CA 1.539 57.634 56.100 -0.008 0.000 0.952 97 R CB -0.322 29.987 30.300 0.016 0.000 0.850 97 R HN 0.232 nan 8.270 nan 0.000 0.433 98 Q N 1.014 120.819 119.800 0.008 0.000 2.061 98 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 98 Q C 1.977 178.000 176.000 0.040 0.000 0.984 98 Q CA 1.599 57.420 55.803 0.029 0.000 0.846 98 Q CB -0.226 28.522 28.738 0.016 0.000 0.902 98 Q HN 0.319 nan 8.270 nan 0.000 0.421 99 L N -0.610 120.615 121.223 0.004 0.000 2.017 99 L HA -0.146 4.194 4.340 0.000 0.000 0.208 99 L C 2.369 179.326 176.870 0.145 0.000 1.073 99 L CA 1.172 56.044 54.840 0.052 0.000 0.745 99 L CB -0.674 41.391 42.059 0.010 0.000 0.894 99 L HN 0.304 nan 8.230 nan 0.000 0.432 100 A N -0.041 122.858 122.820 0.131 0.000 1.929 100 A HA -0.180 4.140 4.320 0.000 0.000 0.216 100 A C 2.518 180.321 177.584 0.366 0.000 1.176 100 A CA 1.670 53.919 52.037 0.353 0.000 0.628 100 A CB -0.667 18.467 19.000 0.225 0.000 0.816 100 A HN 0.512 nan 8.150 nan 0.000 0.444 101 S N 0.444 116.295 115.700 0.251 0.000 2.383 101 S HA -0.049 4.421 4.470 0.000 0.000 0.229 101 S C 2.056 176.774 174.600 0.197 0.000 1.030 101 S CA 1.458 59.813 58.200 0.259 0.000 1.002 101 S CB -0.670 62.650 63.200 0.201 0.000 0.829 101 S HN 0.859 nan 8.310 nan 0.000 0.467 102 A N 1.989 124.887 122.820 0.130 0.000 1.898 102 A HA 0.499 4.819 4.320 0.000 0.000 0.214 102 A C 2.518 180.097 177.584 -0.009 0.000 1.183 102 A CA 1.372 53.447 52.037 0.064 0.000 0.622 102 A CB -1.371 17.655 19.000 0.043 0.000 0.824 102 A HN 0.826 nan 8.150 nan 0.000 0.444 103 A N -1.421 121.362 122.820 -0.062 0.000 1.969 103 A HA 0.135 4.455 4.320 0.000 0.000 0.218 103 A C 1.192 178.406 177.584 -0.617 0.000 1.169 103 A CA 0.996 52.812 52.037 -0.368 0.000 0.635 103 A CB -0.500 18.192 19.000 -0.513 0.000 0.810 103 A HN 0.458 nan 8.150 nan 0.000 0.445 104 F N -0.898 118.962 119.950 -0.149 0.000 2.850 104 F HA 0.464 4.991 4.527 0.000 0.000 0.306 104 F C 1.866 177.523 175.800 -0.239 0.000 1.162 104 F CA -0.120 57.660 58.000 -0.367 0.000 1.327 104 F CB -0.112 38.344 39.000 -0.905 0.000 0.953 104 F HN 0.207 nan 8.300 nan 0.000 0.507 105 A N -0.488 122.346 122.820 0.024 0.000 1.908 105 A HA -0.157 4.164 4.320 0.000 0.000 0.218 105 A C 1.879 179.537 177.584 0.124 0.000 1.181 105 A CA 1.340 53.442 52.037 0.107 0.000 0.627 105 A CB -0.245 18.799 19.000 0.074 0.000 0.818 105 A HN 0.216 nan 8.150 nan 0.000 0.445 106 Q N 1.033 120.875 119.800 0.069 0.000 2.642 106 Q HA 0.141 4.482 4.340 0.000 0.000 0.319 106 Q C 0.448 176.507 176.000 0.099 0.000 1.030 106 Q CA 0.337 56.190 55.803 0.083 0.000 0.943 106 Q CB -0.424 28.342 28.738 0.047 0.000 1.323 106 Q HN 0.760 nan 8.270 nan 0.000 0.419 107 S N -0.336 115.457 115.700 0.154 0.000 2.652 107 S HA 0.227 4.698 4.470 0.000 0.000 0.267 107 S C 1.073 175.718 174.600 0.075 0.000 1.201 107 S CA -0.645 57.663 58.200 0.180 0.000 0.996 107 S CB 0.829 64.298 63.200 0.447 0.000 1.054 107 S HN 0.538 nan 8.310 nan 0.000 0.561 108 R N -0.848 119.583 120.500 -0.115 0.000 2.323 108 R HA 0.133 4.473 4.340 0.000 0.000 0.198 108 R C -0.173 175.816 176.300 -0.519 0.000 0.988 108 R CA 0.714 56.573 56.100 -0.402 0.000 1.041 108 R CB -0.678 29.208 30.300 -0.690 0.000 0.926 108 R HN 0.550 nan 8.270 nan 0.000 0.476 109 F N 2.210 122.145 119.950 -0.025 0.000 2.647 109 F HA 0.274 4.801 4.527 0.000 0.000 0.300 109 F C 0.544 176.418 175.800 0.122 0.000 1.106 109 F CA -1.088 56.810 58.000 -0.169 0.000 1.313 109 F CB 0.109 38.842 39.000 -0.444 0.000 1.007 109 F HN -0.021 nan 8.300 nan 0.000 0.536 110 R N 0.895 121.583 120.500 0.313 0.000 2.694 110 R HA 0.562 4.902 4.340 0.000 0.000 0.268 110 R C 0.293 176.791 176.300 0.330 0.000 1.061 110 R CA -0.263 56.013 56.100 0.294 0.000 1.133 110 R CB 0.344 30.780 30.300 0.227 0.000 1.020 110 R HN 0.071 nan 8.270 nan 0.000 0.475 111 A N 2.957 125.908 122.820 0.219 0.000 2.520 111 A HA 0.154 4.475 4.320 0.000 0.000 0.235 111 A C -1.374 176.244 177.584 0.057 0.000 1.065 111 A CA -1.176 50.936 52.037 0.124 0.000 0.764 111 A CB -0.142 18.902 19.000 0.073 0.000 1.002 111 A HN 0.827 nan 8.150 nan 0.000 0.502 112 P HA 0.021 nan 4.420 nan 0.000 0.255 112 P C 0.556 177.705 177.300 -0.252 0.000 1.248 112 P CA 0.445 63.402 63.100 -0.239 0.000 0.807 112 P CB 0.035 31.491 31.700 -0.406 0.000 1.150 113 W N -0.566 120.794 121.300 0.100 0.000 2.388 113 W HA -0.021 4.639 4.660 0.000 0.000 0.294 113 W C 0.757 177.176 176.519 -0.167 0.000 1.212 113 W CA 0.439 57.837 57.345 0.087 0.000 1.271 113 W CB -0.491 29.190 29.460 0.369 0.000 1.126 113 W HN -0.116 nan 8.180 nan 0.000 0.535 114 Y N -1.269 119.150 120.300 0.199 0.000 2.633 114 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 114 Y C 0.558 176.480 175.900 0.037 0.000 1.045 114 Y CA -2.269 55.860 58.100 0.049 0.000 1.098 114 Y CB 0.341 38.763 38.460 -0.063 0.000 1.296 114 Y HN -0.279 nan 8.280 nan 0.000 0.494 115 A N 1.821 124.736 122.820 0.159 0.000 2.547 115 A HA 0.145 4.465 4.320 0.000 0.000 0.233 115 A C -1.778 175.893 177.584 0.144 0.000 1.067 115 A CA -0.713 51.393 52.037 0.116 0.000 0.763 115 A CB -0.467 18.597 19.000 0.106 0.000 1.007 115 A HN 0.666 nan 8.150 nan 0.000 0.506 116 P HA -0.180 nan 4.420 nan 0.000 0.216 116 P C 0.693 178.079 177.300 0.144 0.000 1.150 116 P CA 1.769 64.938 63.100 0.115 0.000 0.843 116 P CB 0.055 31.802 31.700 0.079 0.000 0.787 117 D N -1.243 119.243 120.400 0.143 0.000 2.349 117 D HA 0.052 4.692 4.640 0.000 0.000 0.215 117 D C 1.613 178.052 176.300 0.232 0.000 1.016 117 D CA 0.527 54.624 54.000 0.161 0.000 0.870 117 D CB -0.754 40.117 40.800 0.117 0.000 0.917 117 D HN 0.062 nan 8.370 nan 0.000 0.524 118 A N 0.758 123.733 122.820 0.259 0.000 1.877 118 A HA -0.186 4.134 4.320 0.000 0.000 0.216 118 A C 2.363 180.231 177.584 0.473 0.000 1.186 118 A CA 2.015 54.270 52.037 0.363 0.000 0.620 118 A CB -0.991 18.106 19.000 0.163 0.000 0.822 118 A HN 0.308 nan 8.150 nan 0.000 0.443 119 S N -0.712 115.235 115.700 0.411 0.000 2.356 119 S HA -0.048 4.422 4.470 0.000 0.000 0.223 119 S C 2.069 177.044 174.600 0.626 0.000 1.032 119 S CA 1.827 60.359 58.200 0.554 0.000 1.005 119 S CB -0.779 62.713 63.200 0.486 0.000 0.867 119 S HN 0.719 nan 8.310 nan 0.000 0.449 120 G N 1.377 110.444 108.800 0.444 0.000 2.446 120 G HA2 -0.201 3.760 3.960 0.000 0.000 0.217 120 G HA3 -0.201 3.760 3.960 0.000 0.000 0.217 120 G C 1.616 176.750 174.900 0.390 0.000 1.168 120 G CA 0.595 45.927 45.100 0.385 0.000 0.771 120 G HN 0.510 nan 8.290 nan 0.000 0.551 121 R N -0.854 119.877 120.500 0.384 0.000 2.083 121 R HA -0.078 4.262 4.340 0.000 0.000 0.237 121 R C 2.326 178.956 176.300 0.550 0.000 1.137 121 R CA 1.462 57.803 56.100 0.400 0.000 0.951 121 R CB -0.568 29.921 30.300 0.314 0.000 0.851 121 R HN 0.451 nan 8.270 nan 0.000 0.434 122 F N 0.155 120.356 119.950 0.418 0.000 2.075 122 F HA -0.249 4.278 4.527 0.000 0.000 0.297 122 F C 1.740 177.507 175.800 -0.055 0.000 1.113 122 F CA 1.529 59.565 58.000 0.060 0.000 1.218 122 F CB -0.218 38.700 39.000 -0.137 0.000 0.984 122 F HN -0.044 nan 8.300 nan 0.000 0.472 123 Y N -0.045 120.472 120.300 0.361 0.000 2.314 123 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 123 Y C 2.474 178.434 175.900 0.100 0.000 1.129 123 Y CA 0.914 59.135 58.100 0.203 0.000 1.201 123 Y CB -1.085 37.533 38.460 0.264 0.000 0.999 123 Y HN 0.156 nan 8.280 nan 0.000 0.541 124 A N -0.258 122.714 122.820 0.253 0.000 1.902 124 A HA -0.266 4.055 4.320 0.000 0.000 0.217 124 A C 2.103 179.735 177.584 0.081 0.000 1.181 124 A CA 1.862 53.989 52.037 0.150 0.000 0.623 124 A CB -0.662 18.432 19.000 0.157 0.000 0.818 124 A HN 0.380 nan 8.150 nan 0.000 0.443 125 Q N -1.218 118.618 119.800 0.060 0.000 2.084 125 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 125 Q C 1.814 177.752 176.000 -0.103 0.000 0.978 125 Q CA 1.817 57.605 55.803 -0.025 0.000 0.844 125 Q CB -0.430 28.257 28.738 -0.086 0.000 0.898 125 Q HN 0.779 nan 8.270 nan 0.000 0.426 126 W N 0.222 121.256 121.300 -0.443 0.000 2.333 126 W HA -0.201 4.460 4.660 0.000 0.000 0.316 126 W C 1.838 178.221 176.519 -0.226 0.000 1.215 126 W CA 1.462 58.543 57.345 -0.439 0.000 1.278 126 W CB -0.893 28.245 29.460 -0.536 0.000 1.154 126 W HN 0.319 nan 8.180 nan 0.000 0.486 127 I N 1.223 121.869 120.570 0.126 0.000 2.353 127 I HA -0.208 3.962 4.170 0.000 0.000 0.248 127 I C 2.523 178.627 176.117 -0.022 0.000 1.119 127 I CA 2.183 63.492 61.300 0.015 0.000 1.417 127 I CB -0.870 37.081 38.000 -0.082 0.000 1.078 127 I HN 0.109 nan 8.210 nan 0.000 0.421 128 E N 0.140 120.330 120.200 -0.017 0.000 2.077 128 E HA -0.275 4.075 4.350 0.000 0.000 0.193 128 E C 1.891 178.457 176.600 -0.057 0.000 0.989 128 E CA 1.518 57.898 56.400 -0.034 0.000 0.800 128 E CB -0.086 29.608 29.700 -0.010 0.000 0.746 128 E HN 0.457 nan 8.360 nan 0.000 0.452 129 N N 0.461 119.128 118.700 -0.055 0.000 2.149 129 N HA -0.158 4.582 4.740 0.000 0.000 0.188 129 N C 1.578 176.958 175.510 -0.217 0.000 1.019 129 N CA 1.399 54.398 53.050 -0.085 0.000 0.857 129 N CB -0.525 37.916 38.487 -0.078 0.000 0.997 129 N HN 0.303 nan 8.380 nan 0.000 0.426 130 A N 0.523 123.183 122.820 -0.267 0.000 1.877 130 A HA -0.079 4.241 4.320 0.000 0.000 0.216 130 A C 2.465 179.838 177.584 -0.353 0.000 1.186 130 A CA 1.356 53.037 52.037 -0.593 0.000 0.620 130 A CB -0.819 18.024 19.000 -0.262 0.000 0.822 130 A HN 0.101 nan 8.150 nan 0.000 0.443 131 V N 0.102 119.909 119.914 -0.179 0.000 2.332 131 V HA -0.236 3.884 4.120 0.000 0.000 0.248 131 V C 2.284 178.319 176.094 -0.099 0.000 1.055 131 V CA 2.117 64.351 62.300 -0.111 0.000 1.038 131 V CB -0.798 30.980 31.823 -0.074 0.000 0.651 131 V HN 0.506 nan 8.190 nan 0.000 0.450 132 R N 0.212 120.648 120.500 -0.107 0.000 2.335 132 R HA 0.192 4.532 4.340 0.000 0.000 0.223 132 R C 1.010 177.259 176.300 -0.085 0.000 0.940 132 R CA 0.224 56.280 56.100 -0.073 0.000 1.086 132 R CB -0.066 30.203 30.300 -0.051 0.000 1.073 132 R HN 0.547 nan 8.270 nan 0.000 0.504 133 G N 0.417 109.131 108.800 -0.143 0.000 2.580 133 G HA2 0.191 4.152 3.960 0.000 0.000 0.278 133 G HA3 0.191 4.152 3.960 0.000 0.000 0.278 133 G C 0.404 175.263 174.900 -0.068 0.000 1.212 133 G CA -0.365 44.663 45.100 -0.119 0.000 0.939 133 G HN 0.148 nan 8.290 nan 0.000 0.513 134 T N -2.480 112.016 114.554 -0.097 0.000 2.920 134 T HA 0.347 4.697 4.350 0.000 0.000 0.292 134 T C 1.526 176.172 174.700 -0.090 0.000 1.093 134 T CA 0.285 62.298 62.100 -0.145 0.000 0.944 134 T CB 0.290 68.921 68.868 -0.395 0.000 1.605 134 T HN 0.676 nan 8.240 nan 0.000 0.590 135 F N 1.265 121.279 119.950 0.107 0.000 2.307 135 F HA 0.013 4.540 4.527 0.000 0.000 0.301 135 F C 1.578 177.495 175.800 0.194 0.000 1.076 135 F CA 1.013 59.081 58.000 0.113 0.000 1.383 135 F CB -1.303 37.707 39.000 0.016 0.000 1.055 135 F HN 0.527 nan 8.300 nan 0.000 0.526 136 D N -1.497 118.776 120.400 -0.212 0.000 2.348 136 D HA -0.028 4.612 4.640 0.000 0.000 0.211 136 D C 0.051 176.570 176.300 0.365 0.000 0.998 136 D CA 0.739 54.800 54.000 0.102 0.000 0.873 136 D CB -0.581 40.131 40.800 -0.146 0.000 0.925 136 D HN 0.492 nan 8.370 nan 0.000 0.524 137 H N -0.225 118.945 119.070 0.167 0.000 3.287 137 H HA 0.403 4.960 4.556 0.000 0.000 0.330 137 H C -1.609 173.754 175.328 0.059 0.000 1.064 137 H CA -0.536 55.556 56.048 0.074 0.000 1.544 137 H CB 0.337 30.080 29.762 -0.032 0.000 1.918 137 H HN -0.088 nan 8.280 nan 0.000 0.477 138 Q N 2.540 122.339 119.800 -0.002 0.000 2.456 138 Q HA 0.495 4.835 4.340 0.000 0.000 0.283 138 Q C -0.959 174.936 176.000 -0.175 0.000 1.084 138 Q CA -1.026 54.734 55.803 -0.071 0.000 0.801 138 Q CB 3.346 32.186 28.738 0.169 0.000 1.434 138 Q HN 0.618 nan 8.270 nan 0.000 0.419 139 C N 2.665 121.896 119.300 -0.114 0.000 2.322 139 C HA 0.673 5.133 4.460 0.000 0.000 0.324 139 C C -0.857 174.121 174.990 -0.019 0.000 1.284 139 C CA -0.373 58.602 59.018 -0.071 0.000 1.606 139 C CB -0.713 26.994 27.740 -0.056 0.000 2.251 139 C HN 0.658 nan 8.230 nan 0.000 0.502 140 L N 6.902 128.119 121.223 -0.010 0.000 2.329 140 L HA 0.636 4.976 4.340 0.000 0.000 0.279 140 L C -0.288 176.627 176.870 0.075 0.000 1.014 140 L CA -0.571 54.291 54.840 0.037 0.000 0.814 140 L CB 1.505 43.581 42.059 0.028 0.000 1.257 140 L HN 0.546 nan 8.230 nan 0.000 0.424 141 I N 3.369 123.987 120.570 0.079 0.000 2.433 141 I HA 0.364 4.534 4.170 0.000 0.000 0.292 141 I C -0.478 175.685 176.117 0.077 0.000 1.001 141 I CA -0.527 60.831 61.300 0.096 0.000 1.119 141 I CB 2.240 40.285 38.000 0.075 0.000 1.289 141 I HN 0.379 nan 8.210 nan 0.000 0.438 142 L N 6.448 127.717 121.223 0.076 0.000 2.276 142 L HA 0.460 4.800 4.340 0.000 0.000 0.286 142 L C 0.006 176.909 176.870 0.054 0.000 1.061 142 L CA -0.711 54.163 54.840 0.055 0.000 0.807 142 L CB 0.678 42.761 42.059 0.041 0.000 1.177 142 L HN 0.476 nan 8.230 nan 0.000 0.429 143 R N 2.371 122.897 120.500 0.043 0.000 2.428 143 R HA 0.610 4.950 4.340 0.000 0.000 0.294 143 R C -0.183 176.135 176.300 0.030 0.000 1.000 143 R CA -0.538 55.584 56.100 0.037 0.000 0.960 143 R CB 1.762 32.081 30.300 0.033 0.000 1.076 143 R HN 0.671 nan 8.270 nan 0.000 0.475 144 A N 1.335 124.171 122.820 0.027 0.000 2.296 144 A HA 0.435 4.755 4.320 0.000 0.000 0.264 144 A C 1.233 178.828 177.584 0.018 0.000 1.097 144 A CA 0.370 52.419 52.037 0.020 0.000 0.811 144 A CB 0.258 19.270 19.000 0.018 0.000 1.072 144 A HN 0.827 nan 8.150 nan 0.000 0.495 145 A N 0.244 123.072 122.820 0.015 0.000 2.024 145 A HA -0.076 4.244 4.320 0.000 0.000 0.220 145 A C 2.246 179.838 177.584 0.013 0.000 1.164 145 A CA 2.335 54.380 52.037 0.013 0.000 0.643 145 A CB -1.095 17.911 19.000 0.011 0.000 0.806 145 A HN 1.652 nan 8.150 nan 0.000 0.451 146 S N -1.916 113.792 115.700 0.013 0.000 2.474 146 S HA 0.278 4.748 4.470 0.000 0.000 0.235 146 S C 1.594 176.203 174.600 0.014 0.000 0.997 146 S CA 1.266 59.474 58.200 0.012 0.000 0.949 146 S CB -0.456 62.751 63.200 0.012 0.000 0.766 146 S HN 1.929 nan 8.310 nan 0.000 0.517 147 G N 0.698 109.508 108.800 0.017 0.000 2.195 147 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 147 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 147 G C -0.344 174.569 174.900 0.021 0.000 0.984 147 G CA 0.049 45.160 45.100 0.018 0.000 0.633 147 G HN 0.555 nan 8.290 nan 0.000 0.525 148 D N 0.222 120.634 120.400 0.021 0.000 2.368 148 D HA 0.368 5.008 4.640 0.000 0.000 0.240 148 D C 1.260 177.580 176.300 0.034 0.000 1.169 148 D CA -0.076 53.938 54.000 0.024 0.000 0.906 148 D CB 0.538 41.352 40.800 0.023 0.000 1.187 148 D HN 0.329 nan 8.370 nan 0.000 0.435 149 I N 1.843 122.438 120.570 0.042 0.000 2.436 149 I HA 0.043 4.213 4.170 0.000 0.000 0.289 149 I C 1.893 178.056 176.117 0.078 0.000 1.083 149 I CA 0.084 61.425 61.300 0.068 0.000 1.372 149 I CB 0.706 38.755 38.000 0.080 0.000 1.408 149 I HN 0.280 nan 8.210 nan 0.000 0.516 150 R N 4.947 125.488 120.500 0.069 0.000 2.112 150 R HA 0.181 4.521 4.340 0.000 0.000 0.216 150 R C 0.675 177.006 176.300 0.053 0.000 1.080 150 R CA 0.725 56.854 56.100 0.050 0.000 0.996 150 R CB 0.380 30.698 30.300 0.030 0.000 0.902 150 R HN 0.830 nan 8.270 nan 0.000 0.449 151 G N -1.058 107.790 108.800 0.079 0.000 2.623 151 G HA2 0.429 4.389 3.960 0.000 0.000 0.290 151 G HA3 0.429 4.389 3.960 0.000 0.000 0.290 151 G C -1.965 173.014 174.900 0.132 0.000 1.437 151 G CA -0.695 44.424 45.100 0.031 0.000 0.798 151 G HN 0.214 nan 8.290 nan 0.000 0.488 152 Y N -2.318 117.990 120.300 0.013 0.000 2.597 152 Y HA 0.834 5.384 4.550 0.000 0.000 0.340 152 Y C -1.265 174.632 175.900 -0.004 0.000 1.097 152 Y CA -1.803 56.298 58.100 0.003 0.000 1.037 152 Y CB 1.920 40.381 38.460 0.001 0.000 1.305 152 Y HN 0.895 nan 8.280 nan 0.000 0.463 153 V N 2.292 122.254 119.914 0.079 0.000 2.777 153 V HA 0.712 4.832 4.120 0.000 0.000 0.306 153 V C -1.009 175.063 176.094 -0.035 0.000 1.112 153 V CA -0.167 62.123 62.300 -0.017 0.000 0.917 153 V CB 2.036 33.825 31.823 -0.056 0.000 1.018 153 V HN 1.268 nan 8.190 nan 0.000 0.426 154 S N 7.164 122.834 115.700 -0.049 0.000 2.541 154 S HA 0.900 5.370 4.470 0.000 0.000 0.283 154 S C -0.893 173.617 174.600 -0.151 0.000 1.196 154 S CA -0.653 57.503 58.200 -0.072 0.000 1.062 154 S CB 1.545 64.770 63.200 0.043 0.000 1.009 154 S HN 0.745 nan 8.310 nan 0.000 0.502 155 L N 1.865 122.907 121.223 -0.302 0.000 2.422 155 L HA 0.668 5.008 4.340 0.000 0.000 0.264 155 L C -0.156 176.500 176.870 -0.357 0.000 0.984 155 L CA -0.588 53.908 54.840 -0.574 0.000 0.819 155 L CB 2.364 43.516 42.059 -1.511 0.000 1.330 155 L HN 0.785 nan 8.230 nan 0.000 0.410 156 R N 1.569 121.975 120.500 -0.157 0.000 2.621 156 R HA 0.414 4.754 4.340 0.000 0.000 0.284 156 R C -1.166 175.287 176.300 0.254 0.000 0.998 156 R CA -0.692 55.448 56.100 0.067 0.000 0.895 156 R CB 1.957 32.182 30.300 -0.126 0.000 1.195 156 R HN 0.622 nan 8.270 nan 0.000 0.450 157 E N 4.013 124.446 120.200 0.388 0.000 2.324 157 E HA 0.048 4.398 4.350 0.000 0.000 0.271 157 E C 0.495 177.163 176.600 0.114 0.000 1.028 157 E CA 0.010 56.571 56.400 0.269 0.000 0.890 157 E CB 1.195 31.025 29.700 0.216 0.000 1.004 157 E HN 0.494 nan 8.360 nan 0.000 0.431 158 L N 2.550 123.823 121.223 0.084 0.000 2.269 158 L HA 0.049 4.389 4.340 0.000 0.000 0.200 158 L C 0.611 177.495 176.870 0.022 0.000 1.069 158 L CA 0.492 55.351 54.840 0.031 0.000 0.804 158 L CB -0.174 41.898 42.059 0.023 0.000 0.987 158 L HN 0.613 nan 8.230 nan 0.000 0.468 159 N N -2.784 115.935 118.700 0.031 0.000 3.387 159 N HA 0.200 4.940 4.740 0.000 0.000 0.294 159 N C 0.173 175.694 175.510 0.018 0.000 1.519 159 N CA -0.021 53.040 53.050 0.018 0.000 0.875 159 N CB 0.505 38.997 38.487 0.008 0.000 1.657 159 N HN -0.166 nan 8.380 nan 0.000 0.527 160 A N -0.966 121.858 122.820 0.007 0.000 2.024 160 A HA -0.070 4.250 4.320 0.000 0.000 0.220 160 A C 1.599 179.181 177.584 -0.003 0.000 1.164 160 A CA 2.770 54.806 52.037 -0.002 0.000 0.643 160 A CB -1.368 17.627 19.000 -0.008 0.000 0.806 160 A HN 0.911 nan 8.150 nan 0.000 0.451 161 T N -4.321 110.236 114.554 0.006 0.000 2.971 161 T HA 0.235 4.585 4.350 0.000 0.000 0.252 161 T C -0.274 174.442 174.700 0.025 0.000 1.022 161 T CA 0.118 62.223 62.100 0.009 0.000 0.980 161 T CB 0.159 69.031 68.868 0.007 0.000 1.044 161 T HN 0.181 nan 8.240 nan 0.000 0.501 162 D N 1.290 121.712 120.400 0.036 0.000 2.481 162 D HA 0.765 5.405 4.640 0.000 0.000 0.244 162 D C -0.769 175.586 176.300 0.093 0.000 1.057 162 D CA -0.435 53.597 54.000 0.053 0.000 0.848 162 D CB 1.930 42.752 40.800 0.036 0.000 1.388 162 D HN 0.433 nan 8.370 nan 0.000 0.475 163 A N 1.621 124.517 122.820 0.126 0.000 2.386 163 A HA 0.853 5.173 4.320 0.000 0.000 0.308 163 A C -0.620 177.030 177.584 0.109 0.000 1.128 163 A CA -0.772 51.384 52.037 0.198 0.000 0.789 163 A CB 1.573 20.798 19.000 0.375 0.000 1.325 163 A HN 0.458 nan 8.150 nan 0.000 0.437 164 R N 1.017 121.563 120.500 0.077 0.000 2.575 164 R HA 0.615 4.955 4.340 0.000 0.000 0.293 164 R C -1.676 174.610 176.300 -0.024 0.000 0.983 164 R CA -0.581 55.528 56.100 0.015 0.000 0.887 164 R CB 1.137 31.445 30.300 0.013 0.000 1.184 164 R HN 0.684 nan 8.270 nan 0.000 0.445 165 I N 3.981 124.523 120.570 -0.047 0.000 2.441 165 I HA 0.174 4.344 4.170 0.000 0.000 0.287 165 I C 1.169 177.291 176.117 0.009 0.000 1.049 165 I CA 0.213 61.474 61.300 -0.064 0.000 1.381 165 I CB 1.781 39.718 38.000 -0.106 0.000 1.409 165 I HN 0.929 nan 8.210 nan 0.000 0.523 166 G N 6.854 115.689 108.800 0.059 0.000 2.695 166 G HA2 0.250 4.210 3.960 0.000 0.000 0.219 166 G HA3 0.250 4.210 3.960 0.000 0.000 0.219 166 G C 0.388 175.186 174.900 -0.170 0.000 1.295 166 G CA -0.155 45.072 45.100 0.212 0.000 0.882 166 G HN 0.360 nan 8.290 nan 0.000 0.570 167 L N 0.455 121.448 121.223 -0.384 0.000 2.331 167 L HA 0.733 5.074 4.340 0.000 0.000 0.275 167 L C -0.962 175.830 176.870 -0.130 0.000 1.022 167 L CA -0.596 53.951 54.840 -0.488 0.000 0.812 167 L CB 2.074 43.688 42.059 -0.742 0.000 1.257 167 L HN 0.208 nan 8.230 nan 0.000 0.435 168 L N 2.925 124.159 121.223 0.019 0.000 2.562 168 L HA 0.844 5.184 4.340 0.000 0.000 0.266 168 L C -1.397 175.412 176.870 -0.101 0.000 0.949 168 L CA -0.043 54.767 54.840 -0.050 0.000 0.879 168 L CB 1.674 43.765 42.059 0.052 0.000 1.278 168 L HN 0.766 nan 8.230 nan 0.000 0.404 169 A N 3.351 125.897 122.820 -0.456 0.000 2.566 169 A HA 0.908 5.228 4.320 0.000 0.000 0.297 169 A C -0.530 176.761 177.584 -0.490 0.000 1.059 169 A CA 0.051 51.790 52.037 -0.496 0.000 0.691 169 A CB 1.928 20.590 19.000 -0.563 0.000 1.282 169 A HN 1.231 nan 8.150 nan 0.000 0.401 170 G N 1.028 109.672 108.800 -0.261 0.000 1.853 170 G HA2 0.476 4.436 3.960 0.000 0.000 0.225 170 G HA3 0.476 4.436 3.960 0.000 0.000 0.225 170 G C -0.745 174.092 174.900 -0.104 0.000 1.960 170 G CA -0.796 44.215 45.100 -0.148 0.000 0.909 170 G HN 1.160 nan 8.290 nan 0.000 0.599 171 R N 1.512 121.963 120.500 -0.083 0.000 2.502 171 R HA 0.455 4.796 4.340 0.000 0.000 0.292 171 R C 1.591 177.859 176.300 -0.053 0.000 0.998 171 R CA 1.765 57.823 56.100 -0.071 0.000 1.056 171 R CB 0.288 30.553 30.300 -0.057 0.000 0.939 171 R HN 2.158 nan 8.270 nan 0.000 0.411 172 G N 2.363 111.131 108.800 -0.054 0.000 2.162 172 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 172 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 172 G C 0.421 175.301 174.900 -0.034 0.000 0.976 172 G CA 0.428 45.504 45.100 -0.040 0.000 0.655 172 G HN 0.965 nan 8.290 nan 0.000 0.533 173 A N -0.252 122.542 122.820 -0.043 0.000 2.571 173 A HA 0.690 5.010 4.320 0.000 0.000 0.274 173 A C 2.162 179.725 177.584 -0.034 0.000 1.196 173 A CA 1.203 53.220 52.037 -0.033 0.000 0.957 173 A CB -0.133 18.847 19.000 -0.034 0.000 1.150 173 A HN 1.431 nan 8.150 nan 0.000 0.539 174 G N 0.672 109.445 108.800 -0.044 0.000 2.476 174 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 174 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 174 G C 1.690 176.588 174.900 -0.003 0.000 1.164 174 G CA 1.463 46.541 45.100 -0.037 0.000 0.768 174 G HN 0.776 nan 8.290 nan 0.000 0.560 175 A N 0.838 123.655 122.820 -0.005 0.000 1.902 175 A HA -0.013 4.307 4.320 0.000 0.000 0.217 175 A C 2.233 179.827 177.584 0.017 0.000 1.181 175 A CA 2.172 54.215 52.037 0.010 0.000 0.623 175 A CB -0.362 18.639 19.000 0.002 0.000 0.818 175 A HN 0.376 nan 8.150 nan 0.000 0.443 176 E N -0.002 120.204 120.200 0.010 0.000 2.152 176 E HA -0.027 4.323 4.350 0.000 0.000 0.192 176 E C 1.866 178.479 176.600 0.022 0.000 0.983 176 E CA 0.768 57.178 56.400 0.015 0.000 0.818 176 E CB -0.268 29.438 29.700 0.010 0.000 0.758 176 E HN 0.631 nan 8.360 nan 0.000 0.467 177 L N -0.189 121.043 121.223 0.015 0.000 2.109 177 L HA -0.100 4.240 4.340 0.000 0.000 0.207 177 L C 2.154 179.047 176.870 0.038 0.000 1.086 177 L CA 0.581 55.430 54.840 0.016 0.000 0.760 177 L CB -0.288 41.765 42.059 -0.010 0.000 0.910 177 L HN 0.226 nan 8.230 nan 0.000 0.437 178 M N -0.535 119.099 119.600 0.056 0.000 2.132 178 M HA -0.229 4.252 4.480 0.000 0.000 0.263 178 M C 2.244 178.579 176.300 0.059 0.000 1.065 178 M CA 1.569 56.911 55.300 0.071 0.000 1.122 178 M CB -1.056 31.601 32.600 0.094 0.000 1.365 178 M HN 0.348 nan 8.290 nan 0.000 0.411 179 Q N -0.082 119.747 119.800 0.049 0.000 2.061 179 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 179 Q C 1.719 177.758 176.000 0.066 0.000 0.984 179 Q CA 2.386 58.216 55.803 0.046 0.000 0.846 179 Q CB 0.023 28.780 28.738 0.032 0.000 0.902 179 Q HN 0.458 nan 8.270 nan 0.000 0.421 180 T N 0.759 115.354 114.554 0.068 0.000 2.684 180 T HA -0.184 4.167 4.350 0.000 0.000 0.267 180 T C 1.793 176.573 174.700 0.133 0.000 1.036 180 T CA 1.517 63.673 62.100 0.094 0.000 1.148 180 T CB -0.476 68.432 68.868 0.066 0.000 0.863 180 T HN 0.503 nan 8.240 nan 0.000 0.436 181 A N 0.990 123.865 122.820 0.093 0.000 1.902 181 A HA 0.013 4.334 4.320 0.000 0.000 0.217 181 A C 2.328 180.026 177.584 0.190 0.000 1.181 181 A CA 1.254 53.354 52.037 0.105 0.000 0.623 181 A CB -0.866 18.155 19.000 0.035 0.000 0.818 181 A HN 0.468 nan 8.150 nan 0.000 0.443 182 L N -0.527 120.780 121.223 0.140 0.000 2.046 182 L HA -0.195 4.145 4.340 0.000 0.000 0.208 182 L C 2.506 179.489 176.870 0.189 0.000 1.077 182 L CA 1.557 56.484 54.840 0.144 0.000 0.747 182 L CB -0.526 41.584 42.059 0.085 0.000 0.896 182 L HN 0.478 nan 8.230 nan 0.000 0.432 183 N N -0.574 118.229 118.700 0.173 0.000 2.120 183 N HA -0.263 4.477 4.740 0.000 0.000 0.188 183 N C 1.642 177.316 175.510 0.274 0.000 1.024 183 N CA 1.316 54.478 53.050 0.187 0.000 0.852 183 N CB -0.275 38.293 38.487 0.136 0.000 1.003 183 N HN 0.350 nan 8.380 nan 0.000 0.424 184 W N 1.042 122.403 121.300 0.102 0.000 2.358 184 W HA -0.046 4.614 4.660 0.000 0.000 0.303 184 W C 2.262 178.843 176.519 0.103 0.000 1.208 184 W CA 2.212 59.616 57.345 0.099 0.000 1.274 184 W CB -0.490 29.020 29.460 0.084 0.000 1.138 184 W HN 0.149 nan 8.180 nan 0.000 0.515 185 A N -0.870 122.205 122.820 0.425 0.000 1.898 185 A HA -0.254 4.066 4.320 0.000 0.000 0.216 185 A C 1.809 179.460 177.584 0.111 0.000 1.181 185 A CA 1.661 53.859 52.037 0.269 0.000 0.620 185 A CB -1.602 17.565 19.000 0.278 0.000 0.819 185 A HN 0.579 nan 8.150 nan 0.000 0.442 186 Y N 0.670 120.993 120.300 0.038 0.000 2.165 186 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 186 Y C 2.588 178.457 175.900 -0.053 0.000 1.155 186 Y CA 1.506 59.606 58.100 -0.001 0.000 1.164 186 Y CB -0.372 38.098 38.460 0.017 0.000 0.978 186 Y HN 0.313 nan 8.280 nan 0.000 0.513 187 A N 0.309 123.130 122.820 0.001 0.000 2.076 187 A HA -0.190 4.130 4.320 0.000 0.000 0.220 187 A C 2.003 179.428 177.584 -0.265 0.000 1.160 187 A CA 1.799 53.753 52.037 -0.138 0.000 0.653 187 A CB -0.512 18.416 19.000 -0.121 0.000 0.801 187 A HN 0.572 nan 8.150 nan 0.000 0.455 188 R N -1.649 118.677 120.500 -0.289 0.000 2.468 188 R HA 0.301 4.642 4.340 0.000 0.000 0.280 188 R C 1.017 177.195 176.300 -0.204 0.000 0.963 188 R CA 0.474 56.410 56.100 -0.274 0.000 1.083 188 R CB 0.143 30.238 30.300 -0.343 0.000 1.200 188 R HN 0.569 nan 8.270 nan 0.000 0.541 189 G N 1.874 110.527 108.800 -0.245 0.000 2.225 189 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 189 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 189 G C -0.297 174.533 174.900 -0.116 0.000 1.024 189 G CA 0.129 45.098 45.100 -0.217 0.000 0.784 189 G HN 0.057 nan 8.290 nan 0.000 0.507 190 K N 0.187 120.544 120.400 -0.071 0.000 2.174 190 K HA 0.512 4.832 4.320 0.000 0.000 0.275 190 K C 1.611 178.228 176.600 0.028 0.000 1.015 190 K CA 0.221 56.507 56.287 -0.001 0.000 0.933 190 K CB 1.325 33.853 32.500 0.047 0.000 1.025 190 K HN 0.386 nan 8.250 nan 0.000 0.463 191 T N -2.330 112.242 114.554 0.031 0.000 3.037 191 T HA 0.080 4.430 4.350 0.000 0.000 0.252 191 T C 0.479 175.210 174.700 0.051 0.000 1.073 191 T CA 0.314 62.439 62.100 0.042 0.000 1.091 191 T CB 0.247 69.130 68.868 0.025 0.000 0.935 191 T HN 0.369 nan 8.240 nan 0.000 0.488 192 T N 2.194 116.777 114.554 0.049 0.000 2.881 192 T HA 0.663 5.013 4.350 0.000 0.000 0.290 192 T C -1.705 173.027 174.700 0.054 0.000 1.000 192 T CA -0.638 61.488 62.100 0.043 0.000 0.978 192 T CB 2.099 70.984 68.868 0.028 0.000 0.997 192 T HN 0.213 nan 8.240 nan 0.000 0.443 193 L N 3.765 125.015 121.223 0.045 0.000 2.322 193 L HA 0.662 5.003 4.340 0.000 0.000 0.281 193 L C -0.484 176.383 176.870 -0.006 0.000 1.014 193 L CA -0.356 54.508 54.840 0.039 0.000 0.815 193 L CB 1.006 43.093 42.059 0.047 0.000 1.247 193 L HN 0.544 nan 8.230 nan 0.000 0.421 194 R N 3.516 124.007 120.500 -0.016 0.000 2.664 194 R HA 0.874 5.214 4.340 0.000 0.000 0.286 194 R C -1.645 174.598 176.300 -0.095 0.000 0.967 194 R CA -1.038 55.034 56.100 -0.046 0.000 0.933 194 R CB 2.489 32.778 30.300 -0.019 0.000 1.146 194 R HN 0.465 nan 8.270 nan 0.000 0.468 195 V N 0.966 120.794 119.914 -0.143 0.000 2.789 195 V HA 0.638 4.758 4.120 0.000 0.000 0.300 195 V C -1.490 174.522 176.094 -0.136 0.000 1.184 195 V CA -0.422 61.750 62.300 -0.213 0.000 0.930 195 V CB 1.871 33.373 31.823 -0.536 0.000 1.041 195 V HN 0.966 nan 8.190 nan 0.000 0.430 196 A N 4.206 127.014 122.820 -0.020 0.000 2.320 196 A HA 0.974 5.294 4.320 0.000 0.000 0.334 196 A C -0.146 177.526 177.584 0.147 0.000 1.147 196 A CA -0.119 51.959 52.037 0.068 0.000 0.820 196 A CB 2.038 21.099 19.000 0.102 0.000 1.218 196 A HN 1.255 nan 8.150 nan 0.000 0.482 197 T N 0.041 114.704 114.554 0.182 0.000 2.843 197 T HA 0.433 4.784 4.350 0.000 0.000 0.302 197 T C -0.991 173.808 174.700 0.164 0.000 1.232 197 T CA -0.492 61.738 62.100 0.216 0.000 1.009 197 T CB 1.111 70.164 68.868 0.308 0.000 1.254 197 T HN 0.731 nan 8.240 nan 0.000 0.504 198 Q N 2.024 121.914 119.800 0.150 0.000 2.373 198 Q HA 0.271 4.611 4.340 0.000 0.000 0.255 198 Q C 1.418 177.473 176.000 0.092 0.000 0.980 198 Q CA -0.156 55.720 55.803 0.123 0.000 0.882 198 Q CB 0.728 29.532 28.738 0.109 0.000 1.249 198 Q HN 0.648 nan 8.270 nan 0.000 0.438 199 M N 0.952 120.604 119.600 0.086 0.000 2.202 199 M HA -0.146 4.334 4.480 0.000 0.000 0.262 199 M C 1.651 177.984 176.300 0.054 0.000 1.063 199 M CA 1.715 57.056 55.300 0.069 0.000 1.097 199 M CB -0.266 32.385 32.600 0.085 0.000 1.382 199 M HN 0.928 nan 8.290 nan 0.000 0.413 200 G N -0.414 108.418 108.800 0.053 0.000 2.813 200 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 200 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 200 G C 0.577 175.484 174.900 0.012 0.000 1.150 200 G CA 0.003 45.123 45.100 0.032 0.000 0.785 200 G HN 0.303 nan 8.290 nan 0.000 0.535 201 N N 1.597 120.306 118.700 0.014 0.000 3.124 201 N HA 0.051 4.791 4.740 0.000 0.000 0.284 201 N C 1.875 177.360 175.510 -0.041 0.000 1.209 201 N CA 0.392 53.432 53.050 -0.016 0.000 1.149 201 N CB 0.410 38.896 38.487 -0.002 0.000 1.434 201 N HN 0.164 nan 8.380 nan 0.000 0.529 202 T N -1.444 113.086 114.554 -0.041 0.000 2.867 202 T HA -0.070 4.280 4.350 0.000 0.000 0.268 202 T C 1.813 176.460 174.700 -0.088 0.000 1.057 202 T CA 0.950 63.021 62.100 -0.050 0.000 1.136 202 T CB -0.093 68.755 68.868 -0.033 0.000 0.874 202 T HN 0.251 nan 8.240 nan 0.000 0.466 203 A N 1.923 124.682 122.820 -0.103 0.000 1.902 203 A HA 0.315 4.636 4.320 0.000 0.000 0.217 203 A C 2.805 180.253 177.584 -0.227 0.000 1.181 203 A CA 1.818 53.773 52.037 -0.137 0.000 0.623 203 A CB -1.362 17.563 19.000 -0.124 0.000 0.818 203 A HN 0.712 nan 8.150 nan 0.000 0.443 204 A N -0.243 122.412 122.820 -0.275 0.000 1.873 204 A HA 0.009 4.329 4.320 0.000 0.000 0.215 204 A C 2.163 179.329 177.584 -0.697 0.000 1.186 204 A CA 1.374 53.070 52.037 -0.568 0.000 0.616 204 A CB -0.663 18.101 19.000 -0.395 0.000 0.823 204 A HN 0.453 nan 8.150 nan 0.000 0.442 205 L N -0.544 120.512 121.223 -0.279 0.000 2.013 205 L HA -0.276 4.064 4.340 0.000 0.000 0.212 205 L C 2.637 179.441 176.870 -0.110 0.000 1.073 205 L CA 2.039 56.816 54.840 -0.105 0.000 0.753 205 L CB -0.471 41.578 42.059 -0.017 0.000 0.890 205 L HN 0.377 nan 8.230 nan 0.000 0.432 206 K N -0.614 119.708 120.400 -0.130 0.000 2.057 206 K HA -0.213 4.107 4.320 0.000 0.000 0.207 206 K C 2.249 178.792 176.600 -0.095 0.000 1.049 206 K CA 1.144 57.380 56.287 -0.085 0.000 0.931 206 K CB -0.143 32.311 32.500 -0.078 0.000 0.714 206 K HN 0.032 nan 8.250 nan 0.000 0.440 207 R N 0.701 121.086 120.500 -0.192 0.000 2.073 207 R HA -0.155 4.185 4.340 0.000 0.000 0.234 207 R C 1.924 178.210 176.300 -0.024 0.000 1.134 207 R CA 1.704 57.711 56.100 -0.155 0.000 0.952 207 R CB -0.746 29.401 30.300 -0.255 0.000 0.850 207 R HN 0.203 nan 8.270 nan 0.000 0.433 208 Y N 0.218 120.517 120.300 -0.003 0.000 2.181 208 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 208 Y C 2.244 178.146 175.900 0.004 0.000 1.146 208 Y CA 0.791 58.893 58.100 0.003 0.000 1.164 208 Y CB -0.634 37.830 38.460 0.007 0.000 0.982 208 Y HN 0.025 nan 8.280 nan 0.000 0.515 209 I N -0.285 120.369 120.570 0.140 0.000 2.315 209 I HA -0.299 3.871 4.170 0.000 0.000 0.248 209 I C 2.325 178.474 176.117 0.053 0.000 1.117 209 I CA 1.198 62.545 61.300 0.080 0.000 1.404 209 I CB -0.471 37.558 38.000 0.049 0.000 1.071 209 I HN 0.228 nan 8.210 nan 0.000 0.419 210 Q N 0.147 119.969 119.800 0.037 0.000 2.181 210 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 210 Q C 2.102 178.124 176.000 0.037 0.000 0.980 210 Q CA 1.647 57.464 55.803 0.024 0.000 0.862 210 Q CB -0.065 28.677 28.738 0.008 0.000 0.905 210 Q HN 0.417 nan 8.270 nan 0.000 0.429 211 S N -1.390 114.347 115.700 0.062 0.000 2.603 211 S HA 0.132 4.602 4.470 0.000 0.000 0.220 211 S C 1.011 175.644 174.600 0.055 0.000 0.967 211 S CA 0.602 58.841 58.200 0.065 0.000 0.920 211 S CB 0.732 63.992 63.200 0.100 0.000 0.773 211 S HN 0.641 nan 8.310 nan 0.000 0.529 212 G N 0.942 109.773 108.800 0.052 0.000 2.148 212 G HA2 -0.091 3.869 3.960 0.000 0.000 0.203 212 G HA3 -0.091 3.869 3.960 0.000 0.000 0.203 212 G C 0.088 175.013 174.900 0.042 0.000 0.993 212 G CA -0.242 44.882 45.100 0.040 0.000 0.661 212 G HN 0.761 nan 8.290 nan 0.000 0.518 213 A N -0.335 122.520 122.820 0.059 0.000 2.351 213 A HA 0.732 5.052 4.320 0.000 0.000 0.257 213 A C 0.309 177.921 177.584 0.045 0.000 1.087 213 A CA 0.147 52.214 52.037 0.051 0.000 0.798 213 A CB 0.732 19.773 19.000 0.070 0.000 1.033 213 A HN 0.463 nan 8.150 nan 0.000 0.488 214 N N -0.021 118.697 118.700 0.029 0.000 2.380 214 N HA 0.465 5.205 4.740 0.000 0.000 0.290 214 N C -1.180 174.341 175.510 0.019 0.000 1.236 214 N CA -0.515 52.550 53.050 0.025 0.000 0.780 214 N CB 1.940 40.436 38.487 0.016 0.000 1.438 214 N HN 0.297 nan 8.380 nan 0.000 0.491 215 V N 2.466 122.389 119.914 0.015 0.000 2.555 215 V HA 0.147 4.267 4.120 0.000 0.000 0.286 215 V C 1.244 177.334 176.094 -0.006 0.000 1.044 215 V CA 0.215 62.519 62.300 0.007 0.000 1.026 215 V CB 1.151 32.976 31.823 0.004 0.000 0.981 215 V HN 0.644 nan 8.190 nan 0.000 0.480 216 E N 2.228 122.420 120.200 -0.013 0.000 2.256 216 E HA 0.141 4.491 4.350 0.000 0.000 0.198 216 E C 0.593 177.174 176.600 -0.033 0.000 0.908 216 E CA 0.739 57.127 56.400 -0.020 0.000 0.915 216 E CB 0.968 30.657 29.700 -0.020 0.000 0.890 216 E HN 0.801 nan 8.360 nan 0.000 0.484 217 S N -0.146 115.529 115.700 -0.041 0.000 2.596 217 S HA 0.557 5.028 4.470 0.000 0.000 0.270 217 S C -0.510 174.040 174.600 -0.084 0.000 1.155 217 S CA -0.746 57.415 58.200 -0.065 0.000 0.827 217 S CB 2.075 65.231 63.200 -0.073 0.000 1.130 217 S HN 0.018 nan 8.310 nan 0.000 0.467 218 T N -1.482 112.994 114.554 -0.129 0.000 2.909 218 T HA 0.917 5.267 4.350 0.000 0.000 0.299 218 T C -0.500 174.022 174.700 -0.296 0.000 1.073 218 T CA -0.539 61.448 62.100 -0.188 0.000 0.999 218 T CB 1.298 70.053 68.868 -0.188 0.000 1.098 218 T HN 1.833 nan 8.240 nan 0.000 0.477 219 A N 1.394 123.982 122.820 -0.387 0.000 2.587 219 A HA 0.787 5.107 4.320 0.000 0.000 0.293 219 A C -2.102 175.122 177.584 -0.600 0.000 1.087 219 A CA -1.025 50.732 52.037 -0.467 0.000 0.692 219 A CB 1.237 20.017 19.000 -0.367 0.000 1.291 219 A HN 0.767 nan 8.150 nan 0.000 0.407 220 Y N -0.871 119.314 120.300 -0.191 0.000 2.393 220 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 220 Y C -0.661 175.094 175.900 -0.243 0.000 0.988 220 Y CA -0.706 57.306 58.100 -0.147 0.000 1.078 220 Y CB 1.479 39.883 38.460 -0.093 0.000 1.203 220 Y HN 0.702 nan 8.280 nan 0.000 0.453 221 W N 4.926 126.257 121.300 0.052 0.000 2.331 221 W HA 0.679 5.339 4.660 0.000 0.000 0.306 221 W C -1.085 175.344 176.519 -0.149 0.000 1.162 221 W CA -0.376 56.936 57.345 -0.054 0.000 1.232 221 W CB 0.854 30.220 29.460 -0.157 0.000 1.235 221 W HN 0.224 nan 8.180 nan 0.000 0.479 222 L N 4.750 126.100 121.223 0.211 0.000 2.365 222 L HA 0.528 4.868 4.340 0.000 0.000 0.273 222 L C -0.882 176.230 176.870 0.403 0.000 1.000 222 L CA -1.380 53.542 54.840 0.137 0.000 0.819 222 L CB 1.055 43.213 42.059 0.165 0.000 1.284 222 L HN 0.227 nan 8.230 nan 0.000 0.418 223 Y N 1.192 121.425 120.300 -0.111 0.000 2.524 223 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 223 Y C -0.006 175.699 175.900 -0.325 0.000 1.012 223 Y CA -1.320 56.616 58.100 -0.274 0.000 1.068 223 Y CB 2.010 39.958 38.460 -0.854 0.000 1.249 223 Y HN 0.538 nan 8.280 nan 0.000 0.468 224 R N 0.000 120.314 120.500 -0.309 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 55.873 56.100 -0.378 0.000 0.921 224 R CB 0.000 29.682 30.300 -1.030 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535