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 3ilk_1_B DATA FIRST_RESID 2 DATA SEQUENCE LENIRIVLIE TSHSGNIGSA ARAXKTXGLT QLCLVSPKSV DEQSYALSAG DATA SEQUENCE AENIVKNARV VDSFDEAVDD CSLVIGTSAR LRHLQNTLIE PRECAEKVVA DATA SEQUENCE YKGKIAIVFG RERIGLTNEE LLKCHYHLNI PANPDYSSLN LAXAVQLVSY DATA SEQUENCE ELRXAFLVQN NKKXXXXXIE KNYPTTDQLA YFFDYTERIY QSLGFIQNQG DATA SEQUENCE VXRKLKRLYY RAKLEKNELN ILNGXLSAVE KRIDLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.810 176.870 -0.099 0.000 1.165 2 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 2 L CB 0.000 41.869 42.059 -0.317 0.000 0.961 3 E N 1.736 121.892 120.200 -0.074 0.000 2.204 3 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 3 E C 1.430 178.025 176.600 -0.009 0.000 0.990 3 E CA 1.749 58.127 56.400 -0.037 0.000 0.821 3 E CB 0.091 29.776 29.700 -0.024 0.000 0.750 3 E HN 0.731 nan 8.360 nan 0.000 0.477 4 N N -0.393 118.313 118.700 0.009 0.000 2.461 4 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 4 N C -0.140 175.392 175.510 0.037 0.000 1.134 4 N CA -0.060 53.009 53.050 0.032 0.000 0.878 4 N CB 0.188 38.709 38.487 0.056 0.000 0.972 4 N HN -0.015 nan 8.380 nan 0.000 0.456 5 I N 1.072 121.653 120.570 0.018 0.000 2.315 5 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 5 I C 0.169 176.294 176.117 0.014 0.000 1.006 5 I CA -0.670 60.642 61.300 0.020 0.000 1.265 5 I CB 1.314 39.325 38.000 0.017 0.000 1.387 5 I HN 0.121 nan 8.210 nan 0.000 0.475 6 R N 6.819 127.330 120.500 0.017 0.000 2.393 6 R HA 0.547 4.887 4.340 -0.000 0.000 0.310 6 R C -1.090 175.230 176.300 0.033 0.000 0.968 6 R CA -0.695 55.412 56.100 0.011 0.000 0.867 6 R CB 0.913 31.211 30.300 -0.002 0.000 1.124 6 R HN 0.469 nan 8.270 nan 0.000 0.450 7 I N 5.757 126.349 120.570 0.037 0.000 2.315 7 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 7 I C -0.304 175.852 176.117 0.066 0.000 1.006 7 I CA -0.582 60.771 61.300 0.089 0.000 1.265 7 I CB 1.433 39.447 38.000 0.024 0.000 1.387 7 I HN 0.365 nan 8.210 nan 0.000 0.475 8 V N 7.448 127.441 119.914 0.131 0.000 2.448 8 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 8 V C -0.243 175.938 176.094 0.145 0.000 1.025 8 V CA -0.729 61.606 62.300 0.058 0.000 0.859 8 V CB 2.101 33.885 31.823 -0.065 0.000 0.988 8 V HN 0.323 nan 8.190 nan 0.000 0.431 9 L N 5.993 127.258 121.223 0.070 0.000 2.298 9 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 9 L C -0.156 176.746 176.870 0.053 0.000 1.013 9 L CA -0.394 54.495 54.840 0.082 0.000 0.824 9 L CB 1.460 43.525 42.059 0.011 0.000 1.221 9 L HN 0.400 nan 8.230 nan 0.000 0.418 10 I N 3.385 124.004 120.570 0.082 0.000 2.337 10 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 10 I C 0.702 176.852 176.117 0.056 0.000 1.046 10 I CA -0.218 61.128 61.300 0.076 0.000 1.324 10 I CB 0.177 38.254 38.000 0.128 0.000 1.409 10 I HN 0.712 nan 8.210 nan 0.000 0.494 11 E N 2.441 122.661 120.200 0.033 0.000 2.210 11 E HA -0.178 4.172 4.350 -0.000 0.000 0.201 11 E C -0.400 176.194 176.600 -0.009 0.000 1.339 11 E CA 0.225 56.632 56.400 0.011 0.000 0.699 11 E CB -1.129 28.580 29.700 0.015 0.000 1.126 11 E HN 0.667 nan 8.360 nan 0.000 0.355 12 T N 0.249 114.795 114.554 -0.013 0.000 2.853 12 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 12 T C 1.195 175.846 174.700 -0.082 0.000 0.978 12 T CA 0.229 62.311 62.100 -0.031 0.000 1.152 12 T CB 1.527 70.383 68.868 -0.019 0.000 0.914 12 T HN 0.193 nan 8.240 nan 0.000 0.539 13 S N 1.963 117.561 115.700 -0.170 0.000 2.406 13 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 13 S C 0.301 174.653 174.600 -0.413 0.000 1.030 13 S CA 0.454 58.450 58.200 -0.340 0.000 0.958 13 S CB -0.051 62.832 63.200 -0.529 0.000 0.811 13 S HN 0.773 nan 8.310 nan 0.000 0.489 14 H N 0.376 119.445 119.070 -0.002 0.000 2.551 14 H HA 0.325 4.881 4.556 -0.000 0.000 0.321 14 H C 1.146 176.464 175.328 -0.015 0.000 1.028 14 H CA 0.073 56.117 56.048 -0.005 0.000 1.215 14 H CB 1.562 31.322 29.762 -0.003 0.000 1.414 14 H HN 0.185 nan 8.280 nan 0.000 0.480 15 S N 2.059 117.808 115.700 0.082 0.000 2.399 15 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 15 S C 2.345 176.951 174.600 0.011 0.000 1.022 15 S CA 0.891 59.105 58.200 0.025 0.000 0.983 15 S CB -0.521 62.690 63.200 0.018 0.000 0.803 15 S HN 0.771 nan 8.310 nan 0.000 0.480 16 G N 2.363 111.183 108.800 0.034 0.000 2.469 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 16 G C 1.514 176.411 174.900 -0.005 0.000 1.136 16 G CA 0.993 46.099 45.100 0.010 0.000 0.759 16 G HN 0.547 nan 8.290 nan 0.000 0.562 17 N N 0.577 119.290 118.700 0.021 0.000 2.205 17 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 17 N C 2.191 177.675 175.510 -0.043 0.000 1.015 17 N CA 0.738 53.789 53.050 0.001 0.000 0.862 17 N CB -0.236 38.277 38.487 0.043 0.000 0.986 17 N HN 0.404 nan 8.380 nan 0.000 0.429 18 I N 0.180 120.719 120.570 -0.051 0.000 2.226 18 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 18 I C 2.391 178.441 176.117 -0.112 0.000 1.100 18 I CA 1.254 62.501 61.300 -0.089 0.000 1.374 18 I CB -0.565 37.376 38.000 -0.099 0.000 1.057 18 I HN 0.132 nan 8.210 nan 0.000 0.413 19 G N -0.061 108.674 108.800 -0.107 0.000 2.418 19 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 19 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 19 G C 1.761 176.616 174.900 -0.075 0.000 1.158 19 G CA 0.977 46.015 45.100 -0.104 0.000 0.771 19 G HN 0.362 nan 8.290 nan 0.000 0.545 20 S N 1.148 116.811 115.700 -0.062 0.000 2.370 20 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 20 S C 2.788 177.342 174.600 -0.077 0.000 1.033 20 S CA 1.287 59.453 58.200 -0.057 0.000 1.011 20 S CB -0.427 62.745 63.200 -0.046 0.000 0.852 20 S HN 0.593 nan 8.310 nan 0.000 0.457 21 A N 1.601 124.360 122.820 -0.102 0.000 1.902 21 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 21 A C 2.369 179.881 177.584 -0.119 0.000 1.181 21 A CA 1.673 53.625 52.037 -0.141 0.000 0.623 21 A CB -1.111 17.774 19.000 -0.192 0.000 0.818 21 A HN 0.511 nan 8.150 nan 0.000 0.443 22 A N -0.288 122.470 122.820 -0.103 0.000 1.883 22 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 22 A C 2.270 179.817 177.584 -0.063 0.000 1.186 22 A CA 1.840 53.826 52.037 -0.085 0.000 0.624 22 A CB -0.539 18.405 19.000 -0.094 0.000 0.822 22 A HN 0.548 nan 8.150 nan 0.000 0.444 23 R N -0.171 120.295 120.500 -0.056 0.000 2.073 23 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 23 R C 1.449 177.727 176.300 -0.038 0.000 1.134 23 R CA 0.934 57.011 56.100 -0.038 0.000 0.952 23 R CB -0.534 29.746 30.300 -0.032 0.000 0.850 23 R HN 0.529 nan 8.270 nan 0.000 0.433 30 L N 1.281 122.463 121.223 -0.068 0.000 2.379 30 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 30 L C 1.602 178.441 176.870 -0.051 0.000 1.084 30 L CA 0.227 55.028 54.840 -0.065 0.000 0.802 30 L CB 1.902 43.933 42.059 -0.046 0.000 1.175 30 L HN 0.231 nan 8.230 nan 0.000 0.448 31 T N -3.350 111.176 114.554 -0.046 0.000 2.992 31 T HA 0.117 4.467 4.350 -0.000 0.000 0.255 31 T C 0.417 175.099 174.700 -0.029 0.000 0.938 31 T CA -0.372 61.707 62.100 -0.036 0.000 0.895 31 T CB 0.433 69.282 68.868 -0.032 0.000 1.221 31 T HN 0.352 nan 8.240 nan 0.000 0.512 32 Q N 2.004 121.788 119.800 -0.026 0.000 2.421 32 Q HA 0.569 4.909 4.340 -0.000 0.000 0.242 32 Q C -1.146 174.842 176.000 -0.021 0.000 1.024 32 Q CA -0.359 55.432 55.803 -0.019 0.000 0.891 32 Q CB 1.795 30.526 28.738 -0.012 0.000 1.222 32 Q HN 0.401 nan 8.270 nan 0.000 0.483 33 L N 2.139 123.346 121.223 -0.027 0.000 2.325 33 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 33 L C -1.282 175.571 176.870 -0.029 0.000 1.023 33 L CA -0.618 54.201 54.840 -0.034 0.000 0.811 33 L CB 1.890 43.918 42.059 -0.052 0.000 1.249 33 L HN 0.704 nan 8.230 nan 0.000 0.431 34 C N 6.193 125.476 119.300 -0.028 0.000 2.431 34 C HA 0.678 5.138 4.460 -0.000 0.000 0.321 34 C C -0.969 174.004 174.990 -0.028 0.000 1.202 34 C CA -0.867 58.134 59.018 -0.028 0.000 1.398 34 C CB 0.356 28.075 27.740 -0.035 0.000 2.047 34 C HN 0.792 nan 8.230 nan 0.000 0.465 35 L N 6.716 127.923 121.223 -0.026 0.000 2.319 35 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 35 L C -0.337 176.525 176.870 -0.013 0.000 1.005 35 L CA -0.605 54.223 54.840 -0.021 0.000 0.828 35 L CB 1.614 43.658 42.059 -0.026 0.000 1.227 35 L HN 0.367 nan 8.230 nan 0.000 0.415 36 V N 2.121 122.031 119.914 -0.007 0.000 2.408 36 V HA 0.066 4.186 4.120 -0.000 0.000 0.267 36 V C 0.726 176.829 176.094 0.015 0.000 1.047 36 V CA -0.278 62.026 62.300 0.006 0.000 0.937 36 V CB 1.030 32.863 31.823 0.017 0.000 0.999 36 V HN 0.990 nan 8.190 nan 0.000 0.472 37 S N 5.923 121.631 115.700 0.014 0.000 3.280 37 S HA -0.121 4.349 4.470 -0.000 0.000 0.349 37 S C -1.645 172.957 174.600 0.003 0.000 0.936 37 S CA -0.053 58.154 58.200 0.011 0.000 1.301 37 S CB -1.375 61.835 63.200 0.017 0.000 0.907 37 S HN 0.800 nan 8.310 nan 0.000 0.516 38 P HA 0.077 nan 4.420 nan 0.000 0.267 38 P C 0.934 178.225 177.300 -0.015 0.000 1.200 38 P CA -0.279 62.813 63.100 -0.013 0.000 0.772 38 P CB 0.764 32.452 31.700 -0.019 0.000 0.855 39 K N 1.688 122.071 120.400 -0.027 0.000 2.063 39 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 39 K C 0.422 177.013 176.600 -0.015 0.000 1.048 39 K CA 1.370 57.640 56.287 -0.028 0.000 0.928 39 K CB 0.008 32.476 32.500 -0.053 0.000 0.713 39 K HN 0.702 nan 8.250 nan 0.000 0.442 40 S N -0.938 114.754 115.700 -0.013 0.000 2.535 40 S HA 0.341 4.811 4.470 -0.000 0.000 0.272 40 S C -1.048 173.550 174.600 -0.005 0.000 1.149 40 S CA -0.988 57.212 58.200 0.000 0.000 0.888 40 S CB 1.892 65.098 63.200 0.010 0.000 1.110 40 S HN 0.056 nan 8.310 nan 0.000 0.463 41 V N 1.506 121.423 119.914 0.004 0.000 2.407 41 V HA 0.871 4.991 4.120 -0.000 0.000 0.291 41 V C -1.456 174.671 176.094 0.054 0.000 1.018 41 V CA -0.044 62.250 62.300 -0.009 0.000 0.842 41 V CB 0.586 32.382 31.823 -0.046 0.000 0.996 41 V HN 1.206 nan 8.190 nan 0.000 0.426 42 D N 3.722 124.161 120.400 0.066 0.000 2.895 42 D HA 0.287 4.927 4.640 -0.000 0.000 0.320 42 D C 0.949 177.387 176.300 0.229 0.000 1.249 42 D CA 0.149 54.234 54.000 0.141 0.000 0.997 42 D CB 0.534 41.381 40.800 0.079 0.000 1.430 42 D HN 0.409 nan 8.370 nan 0.000 0.558 43 E N 0.027 120.334 120.200 0.178 0.000 2.118 43 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 43 E C 1.451 178.135 176.600 0.139 0.000 0.992 43 E CA 1.620 58.122 56.400 0.170 0.000 0.804 43 E CB -0.261 29.489 29.700 0.082 0.000 0.741 43 E HN 0.434 nan 8.360 nan 0.000 0.458 44 Q N 0.925 120.777 119.800 0.087 0.000 2.167 44 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 44 Q C 2.184 178.200 176.000 0.027 0.000 0.970 44 Q CA 1.944 57.778 55.803 0.053 0.000 0.855 44 Q CB -0.224 28.538 28.738 0.039 0.000 0.911 44 Q HN 0.321 nan 8.270 nan 0.000 0.438 45 S N -0.782 114.915 115.700 -0.004 0.000 2.368 45 S HA -0.118 4.351 4.470 -0.000 0.000 0.224 45 S C 1.479 175.987 174.600 -0.154 0.000 1.029 45 S CA 1.138 59.265 58.200 -0.120 0.000 0.988 45 S CB -0.427 62.629 63.200 -0.241 0.000 0.838 45 S HN 0.450 nan 8.310 nan 0.000 0.462 46 Y N 1.714 122.013 120.300 -0.002 0.000 2.314 46 Y HA 0.077 4.627 4.550 0.000 0.000 0.293 46 Y C 2.629 178.527 175.900 -0.004 0.000 1.129 46 Y CA 0.448 58.546 58.100 -0.004 0.000 1.201 46 Y CB -0.699 37.759 38.460 -0.003 0.000 0.999 46 Y HN 0.267 nan 8.280 nan 0.000 0.541 47 A N -0.524 122.376 122.820 0.133 0.000 1.898 47 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 47 A C 1.946 179.552 177.584 0.037 0.000 1.181 47 A CA 1.440 53.521 52.037 0.074 0.000 0.620 47 A CB -0.835 18.198 19.000 0.056 0.000 0.819 47 A HN 0.347 nan 8.150 nan 0.000 0.442 48 L N 0.721 121.953 121.223 0.015 0.000 2.395 48 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 48 L C 2.769 179.631 176.870 -0.014 0.000 1.130 48 L CA 1.788 56.626 54.840 -0.005 0.000 0.826 48 L CB -0.445 41.605 42.059 -0.015 0.000 0.941 48 L HN 0.570 nan 8.230 nan 0.000 0.451 49 S N -0.003 115.687 115.700 -0.017 0.000 2.402 49 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 49 S C 1.383 175.986 174.600 0.004 0.000 1.021 49 S CA 0.301 58.488 58.200 -0.021 0.000 0.974 49 S CB -0.673 62.504 63.200 -0.039 0.000 0.800 49 S HN 0.417 nan 8.310 nan 0.000 0.484 50 A N 0.753 123.586 122.820 0.022 0.000 2.046 50 A HA 0.172 4.492 4.320 -0.000 0.000 0.265 50 A C 1.540 179.135 177.584 0.018 0.000 1.343 50 A CA 0.877 52.926 52.037 0.021 0.000 0.749 50 A CB -1.975 17.031 19.000 0.010 0.000 1.171 50 A HN 2.228 nan 8.150 nan 0.000 0.316 51 G N -1.184 107.633 108.800 0.029 0.000 2.254 51 G HA2 0.134 4.094 3.960 -0.000 0.000 0.225 51 G HA3 0.134 4.094 3.960 -0.000 0.000 0.225 51 G C 1.142 176.056 174.900 0.023 0.000 1.003 51 G CA 1.003 46.117 45.100 0.023 0.000 0.622 51 G HN 2.398 nan 8.290 nan 0.000 0.507 52 A N 0.358 123.188 122.820 0.018 0.000 2.411 52 A HA 0.601 4.921 4.320 -0.000 0.000 0.251 52 A C 1.502 179.100 177.584 0.024 0.000 1.317 52 A CA 1.360 53.402 52.037 0.008 0.000 0.904 52 A CB -0.263 18.728 19.000 -0.015 0.000 0.993 52 A HN 0.458 nan 8.150 nan 0.000 0.504 53 E N 1.471 121.717 120.200 0.076 0.000 2.130 53 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 53 E C 2.039 178.735 176.600 0.160 0.000 0.998 53 E CA 1.604 58.113 56.400 0.181 0.000 0.806 53 E CB -0.251 29.598 29.700 0.248 0.000 0.738 53 E HN 0.871 nan 8.360 nan 0.000 0.459 54 N N 1.197 119.949 118.700 0.087 0.000 2.104 54 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 54 N C 1.769 177.301 175.510 0.037 0.000 1.024 54 N CA 1.494 54.580 53.050 0.060 0.000 0.853 54 N CB -0.428 38.079 38.487 0.033 0.000 1.008 54 N HN 0.271 nan 8.380 nan 0.000 0.424 55 I N 0.652 121.228 120.570 0.010 0.000 2.252 55 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 55 I C 2.300 178.395 176.117 -0.036 0.000 1.102 55 I CA 0.725 62.014 61.300 -0.017 0.000 1.385 55 I CB -0.279 37.701 38.000 -0.034 0.000 1.064 55 I HN -0.031 nan 8.210 nan 0.000 0.414 56 V N 1.225 121.099 119.914 -0.066 0.000 2.244 56 V HA -0.299 3.821 4.120 -0.000 0.000 0.244 56 V C 2.585 178.649 176.094 -0.051 0.000 1.042 56 V CA 1.961 64.167 62.300 -0.156 0.000 1.006 56 V CB -0.803 30.761 31.823 -0.432 0.000 0.641 56 V HN 0.402 nan 8.190 nan 0.000 0.446 57 K N 0.437 120.901 120.400 0.107 0.000 2.044 57 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 57 K C 1.768 178.413 176.600 0.075 0.000 1.049 57 K CA 2.122 58.513 56.287 0.173 0.000 0.927 57 K CB -0.234 32.382 32.500 0.192 0.000 0.713 57 K HN 0.448 nan 8.250 nan 0.000 0.443 58 N N 0.615 119.340 118.700 0.042 0.000 2.521 58 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 58 N C -0.178 175.336 175.510 0.007 0.000 1.146 58 N CA 0.574 53.637 53.050 0.022 0.000 0.893 58 N CB -0.069 38.427 38.487 0.014 0.000 0.975 58 N HN 0.221 nan 8.380 nan 0.000 0.451 59 A N 1.261 124.079 122.820 -0.004 0.000 2.584 59 A HA -0.040 4.280 4.320 -0.000 0.000 0.239 59 A C 0.715 178.294 177.584 -0.008 0.000 1.043 59 A CA -0.071 51.956 52.037 -0.017 0.000 0.756 59 A CB -0.100 18.878 19.000 -0.038 0.000 0.963 59 A HN 0.264 nan 8.150 nan 0.000 0.511 60 R N 2.261 122.755 120.500 -0.010 0.000 2.370 60 R HA 0.344 4.684 4.340 -0.000 0.000 0.309 60 R C -0.962 175.333 176.300 -0.009 0.000 1.059 60 R CA -0.042 56.054 56.100 -0.007 0.000 0.981 60 R CB 0.171 30.465 30.300 -0.010 0.000 0.972 60 R HN 0.494 nan 8.270 nan 0.000 0.437 61 V N 6.664 126.576 119.914 -0.003 0.000 2.347 61 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 61 V C 0.006 176.101 176.094 0.001 0.000 1.021 61 V CA -0.615 61.684 62.300 -0.003 0.000 0.847 61 V CB 1.157 32.981 31.823 0.002 0.000 0.990 61 V HN 0.607 nan 8.190 nan 0.000 0.444 62 V N 0.808 120.722 119.914 -0.000 0.000 3.001 62 V HA 0.662 4.781 4.120 -0.000 0.000 0.314 62 V C 0.180 176.282 176.094 0.013 0.000 1.099 62 V CA -0.663 61.641 62.300 0.006 0.000 0.989 62 V CB 2.316 34.141 31.823 0.003 0.000 1.040 62 V HN 0.537 nan 8.190 nan 0.000 0.434 63 D N 1.299 121.711 120.400 0.020 0.000 2.355 63 D HA 0.184 4.824 4.640 -0.000 0.000 0.218 63 D C 0.835 177.159 176.300 0.040 0.000 1.004 63 D CA 1.410 55.425 54.000 0.026 0.000 0.880 63 D CB 0.456 41.270 40.800 0.023 0.000 0.911 63 D HN 0.925 nan 8.370 nan 0.000 0.528 64 S N -1.702 114.028 115.700 0.050 0.000 2.579 64 S HA 0.267 4.737 4.470 -0.000 0.000 0.272 64 S C 0.414 175.084 174.600 0.117 0.000 1.141 64 S CA -0.862 57.391 58.200 0.089 0.000 0.843 64 S CB 0.698 63.950 63.200 0.087 0.000 1.122 64 S HN -0.108 nan 8.310 nan 0.000 0.468 65 F N 2.057 122.013 119.950 0.011 0.000 2.069 65 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 65 F C 1.782 177.590 175.800 0.012 0.000 1.113 65 F CA 2.508 60.515 58.000 0.012 0.000 1.214 65 F CB -0.549 38.455 39.000 0.007 0.000 0.978 65 F HN 0.727 nan 8.300 nan 0.000 0.474 66 D N 0.395 121.017 120.400 0.369 0.000 2.133 66 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 66 D C 2.134 178.494 176.300 0.100 0.000 0.997 66 D CA 1.855 55.995 54.000 0.233 0.000 0.840 66 D CB -0.575 40.319 40.800 0.157 0.000 0.947 66 D HN 0.536 nan 8.370 nan 0.000 0.452 67 E N 0.870 121.110 120.200 0.067 0.000 2.085 67 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 67 E C 2.190 178.785 176.600 -0.009 0.000 0.994 67 E CA 1.060 57.477 56.400 0.028 0.000 0.801 67 E CB -0.158 29.558 29.700 0.026 0.000 0.743 67 E HN 0.223 nan 8.360 nan 0.000 0.453 68 A N 1.461 124.250 122.820 -0.052 0.000 1.940 68 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 68 A C 2.331 179.848 177.584 -0.111 0.000 1.176 68 A CA 1.853 53.825 52.037 -0.108 0.000 0.631 68 A CB -0.469 18.405 19.000 -0.210 0.000 0.814 68 A HN 0.253 nan 8.150 nan 0.000 0.446 69 V N -1.983 117.865 119.914 -0.110 0.000 3.176 69 V HA 0.149 4.269 4.120 -0.000 0.000 0.332 69 V C 1.056 177.158 176.094 0.014 0.000 1.414 69 V CA 0.662 62.920 62.300 -0.069 0.000 1.133 69 V CB -0.174 31.577 31.823 -0.120 0.000 1.088 69 V HN 0.502 nan 8.190 nan 0.000 0.473 70 D N 2.492 122.904 120.400 0.020 0.000 2.149 70 D HA -0.278 4.362 4.640 -0.000 0.000 0.198 70 D C 1.278 177.605 176.300 0.045 0.000 0.990 70 D CA 2.133 56.157 54.000 0.040 0.000 0.839 70 D CB -0.339 40.480 40.800 0.032 0.000 0.948 70 D HN 0.685 nan 8.370 nan 0.000 0.460 71 D N -0.589 119.833 120.400 0.038 0.000 2.402 71 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 71 D C -0.300 176.035 176.300 0.057 0.000 1.128 71 D CA -0.649 53.378 54.000 0.044 0.000 0.833 71 D CB -0.898 39.923 40.800 0.034 0.000 0.971 71 D HN 0.140 nan 8.370 nan 0.000 0.503 72 C N 1.432 120.769 119.300 0.061 0.000 2.347 72 C HA 0.492 4.952 4.460 -0.000 0.000 0.353 72 C C 1.881 176.933 174.990 0.104 0.000 1.273 72 C CA -0.296 58.767 59.018 0.076 0.000 1.861 72 C CB 0.678 28.446 27.740 0.048 0.000 2.420 72 C HN 0.402 nan 8.230 nan 0.000 0.542 73 S N 1.718 117.492 115.700 0.124 0.000 2.524 73 S HA 0.129 4.599 4.470 -0.000 0.000 0.216 73 S C -0.005 174.568 174.600 -0.046 0.000 0.987 73 S CA 0.156 58.426 58.200 0.116 0.000 0.909 73 S CB -0.088 63.215 63.200 0.172 0.000 0.781 73 S HN 0.626 nan 8.310 nan 0.000 0.521 74 L N 2.318 123.473 121.223 -0.114 0.000 2.325 74 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 74 L C -1.367 175.482 176.870 -0.035 0.000 1.004 74 L CA -0.633 54.007 54.840 -0.332 0.000 0.823 74 L CB 1.962 43.551 42.059 -0.782 0.000 1.236 74 L HN 0.058 nan 8.230 nan 0.000 0.415 75 V N 6.585 126.655 119.914 0.260 0.000 2.487 75 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 75 V C -0.149 176.017 176.094 0.121 0.000 1.028 75 V CA -0.450 61.961 62.300 0.185 0.000 0.860 75 V CB 1.640 33.577 31.823 0.190 0.000 0.991 75 V HN 0.592 nan 8.190 nan 0.000 0.427 76 I N 3.691 124.274 120.570 0.022 0.000 2.436 76 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 76 I C 0.603 176.676 176.117 -0.074 0.000 1.010 76 I CA -0.333 60.950 61.300 -0.028 0.000 1.098 76 I CB 2.053 40.029 38.000 -0.039 0.000 1.266 76 I HN 0.731 nan 8.210 nan 0.000 0.434 77 G N 3.054 111.818 108.800 -0.061 0.000 2.415 77 G HA2 0.540 4.500 3.960 -0.000 0.000 0.327 77 G HA3 0.540 4.500 3.960 -0.000 0.000 0.327 77 G C -0.183 174.661 174.900 -0.093 0.000 1.182 77 G CA -0.443 44.627 45.100 -0.051 0.000 0.924 77 G HN 0.567 nan 8.290 nan 0.000 0.470 78 T N -0.972 113.450 114.554 -0.221 0.000 2.901 78 T HA 0.551 4.901 4.350 -0.000 0.000 0.301 78 T C 0.264 174.937 174.700 -0.044 0.000 1.012 78 T CA -0.361 61.631 62.100 -0.180 0.000 1.135 78 T CB 1.465 70.156 68.868 -0.294 0.000 0.936 78 T HN 0.621 nan 8.240 nan 0.000 0.539 79 S N 0.762 116.455 115.700 -0.012 0.000 2.556 79 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 79 S C -0.179 174.415 174.600 -0.011 0.000 1.135 79 S CA -0.490 57.709 58.200 -0.002 0.000 0.858 79 S CB 1.213 64.418 63.200 0.008 0.000 1.114 79 S HN 1.261 nan 8.310 nan 0.000 0.468 80 A N 2.530 125.338 122.820 -0.020 0.000 2.386 80 A HA 0.427 4.747 4.320 -0.000 0.000 0.246 80 A C 0.347 177.908 177.584 -0.039 0.000 1.089 80 A CA -0.121 51.902 52.037 -0.023 0.000 0.790 80 A CB 0.061 19.048 19.000 -0.022 0.000 1.042 80 A HN 0.850 nan 8.150 nan 0.000 0.497 81 R N 0.885 121.366 120.500 -0.032 0.000 4.576 81 R HA 0.143 4.482 4.340 -0.000 0.000 0.185 81 R C -0.808 175.457 176.300 -0.058 0.000 1.837 81 R CA 0.002 56.078 56.100 -0.041 0.000 1.520 81 R CB -0.809 29.479 30.300 -0.020 0.000 1.403 81 R HN 0.517 nan 8.270 nan 0.000 0.831 82 L N 1.175 122.337 121.223 -0.101 0.000 2.453 82 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 82 L C 2.118 178.923 176.870 -0.109 0.000 1.182 82 L CA -0.033 54.752 54.840 -0.092 0.000 0.858 82 L CB 0.425 42.411 42.059 -0.123 0.000 1.120 82 L HN 0.391 nan 8.230 nan 0.000 0.474 83 R N 1.738 122.231 120.500 -0.012 0.000 2.119 83 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 83 R C 2.047 178.350 176.300 0.004 0.000 1.146 83 R CA 2.546 58.650 56.100 0.007 0.000 0.962 83 R CB -0.315 30.011 30.300 0.043 0.000 0.863 83 R HN 0.903 nan 8.270 nan 0.000 0.442 84 H N -1.523 117.510 119.070 -0.062 0.000 2.555 84 H HA 0.083 4.639 4.556 -0.000 0.000 0.269 84 H C 1.303 176.574 175.328 -0.095 0.000 0.988 84 H CA 0.558 56.564 56.048 -0.070 0.000 1.178 84 H CB -0.026 29.692 29.762 -0.074 0.000 1.373 84 H HN 0.229 nan 8.280 nan 0.000 0.588 85 L N 1.597 122.532 121.223 -0.480 0.000 2.653 85 L HA 0.065 4.405 4.340 -0.000 0.000 0.231 85 L C 1.928 178.707 176.870 -0.151 0.000 1.153 85 L CA -0.015 54.567 54.840 -0.430 0.000 0.933 85 L CB -0.090 41.602 42.059 -0.610 0.000 1.175 85 L HN 0.477 nan 8.230 nan 0.000 0.473 86 Q N -0.185 119.561 119.800 -0.089 0.000 2.226 86 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 86 Q C 1.017 177.027 176.000 0.016 0.000 0.975 86 Q CA 1.815 57.603 55.803 -0.026 0.000 0.866 86 Q CB -0.504 28.224 28.738 -0.016 0.000 0.915 86 Q HN 0.582 nan 8.270 nan 0.000 0.440 87 N N 0.549 119.264 118.700 0.026 0.000 2.463 87 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 87 N C 0.466 176.042 175.510 0.110 0.000 1.078 87 N CA 1.168 54.251 53.050 0.055 0.000 0.902 87 N CB 0.458 38.969 38.487 0.040 0.000 0.970 87 N HN 0.442 nan 8.380 nan 0.000 0.451 88 T N -2.407 112.240 114.554 0.156 0.000 3.170 88 T HA 0.229 4.579 4.350 -0.000 0.000 0.288 88 T C 0.009 174.899 174.700 0.316 0.000 0.992 88 T CA -0.436 61.830 62.100 0.276 0.000 0.909 88 T CB 0.139 69.172 68.868 0.275 0.000 1.133 88 T HN -0.148 nan 8.240 nan 0.000 0.530 89 L N 3.788 125.126 121.223 0.190 0.000 2.410 89 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 89 L C 0.198 177.122 176.870 0.091 0.000 1.144 89 L CA -1.127 53.793 54.840 0.134 0.000 0.863 89 L CB 0.051 42.144 42.059 0.057 0.000 1.140 89 L HN 0.496 nan 8.230 nan 0.000 0.463 90 I N 0.176 120.784 120.570 0.063 0.000 2.934 90 I HA 0.621 4.791 4.170 -0.000 0.000 0.306 90 I C -0.397 175.715 176.117 -0.008 0.000 1.110 90 I CA -0.929 60.369 61.300 -0.003 0.000 1.019 90 I CB 2.358 40.308 38.000 -0.083 0.000 1.227 90 I HN 0.453 nan 8.210 nan 0.000 0.434 91 E N 2.711 122.899 120.200 -0.020 0.000 2.239 91 E HA 0.349 4.699 4.350 -0.000 0.000 0.261 91 E C -2.032 174.559 176.600 -0.015 0.000 1.016 91 E CA -1.724 54.672 56.400 -0.007 0.000 0.882 91 E CB 1.229 30.930 29.700 0.002 0.000 1.190 91 E HN 0.438 nan 8.360 nan 0.000 0.415 92 P HA -0.128 nan 4.420 nan 0.000 0.216 92 P C 1.180 178.477 177.300 -0.005 0.000 1.150 92 P CA 1.204 64.312 63.100 0.012 0.000 0.837 92 P CB 0.248 31.980 31.700 0.053 0.000 0.786 93 R N 0.300 120.797 120.500 -0.005 0.000 2.075 93 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 93 R C 2.426 178.701 176.300 -0.042 0.000 1.140 93 R CA 1.984 58.071 56.100 -0.021 0.000 0.928 93 R CB -1.128 29.164 30.300 -0.013 0.000 0.834 93 R HN 0.177 nan 8.270 nan 0.000 0.429 94 E N -0.528 119.641 120.200 -0.051 0.000 2.097 94 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 94 E C 2.005 178.540 176.600 -0.108 0.000 1.000 94 E CA 1.652 58.003 56.400 -0.082 0.000 0.804 94 E CB -0.335 29.311 29.700 -0.091 0.000 0.740 94 E HN 0.461 nan 8.360 nan 0.000 0.454 95 C N 0.291 119.530 119.300 -0.102 0.000 2.413 95 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 95 C C 2.933 177.876 174.990 -0.079 0.000 1.236 95 C CA 1.515 60.464 59.018 -0.115 0.000 1.735 95 C CB -1.295 26.395 27.740 -0.083 0.000 2.031 95 C HN 0.648 nan 8.230 nan 0.000 0.474 96 A N -0.001 122.790 122.820 -0.048 0.000 1.902 96 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 96 A C 2.007 179.577 177.584 -0.023 0.000 1.181 96 A CA 1.970 53.992 52.037 -0.026 0.000 0.623 96 A CB -0.741 18.242 19.000 -0.028 0.000 0.818 96 A HN 0.797 nan 8.150 nan 0.000 0.443 97 E N -0.452 119.723 120.200 -0.041 0.000 2.110 97 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 97 E C 2.082 178.659 176.600 -0.038 0.000 0.988 97 E CA 1.371 57.747 56.400 -0.039 0.000 0.804 97 E CB -0.145 29.523 29.700 -0.053 0.000 0.745 97 E HN 0.696 nan 8.360 nan 0.000 0.458 98 K N 1.023 121.381 120.400 -0.070 0.000 1.985 98 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 98 K C 2.147 178.747 176.600 -0.001 0.000 1.047 98 K CA 1.415 57.659 56.287 -0.072 0.000 0.932 98 K CB -0.125 32.267 32.500 -0.180 0.000 0.716 98 K HN -0.059 nan 8.250 nan 0.000 0.439 99 V N 0.883 120.787 119.914 -0.017 0.000 2.255 99 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 99 V C 2.336 178.493 176.094 0.104 0.000 1.051 99 V CA 1.789 64.108 62.300 0.031 0.000 1.018 99 V CB -0.322 31.501 31.823 -0.000 0.000 0.641 99 V HN 0.239 nan 8.190 nan 0.000 0.445 100 V N -0.001 119.964 119.914 0.086 0.000 2.688 100 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 100 V C 2.368 178.523 176.094 0.102 0.000 1.084 100 V CA 1.939 64.310 62.300 0.118 0.000 1.103 100 V CB -0.615 31.274 31.823 0.110 0.000 0.688 100 V HN 0.583 nan 8.190 nan 0.000 0.480 101 A N -2.332 120.541 122.820 0.089 0.000 2.147 101 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 101 A C 0.938 178.585 177.584 0.105 0.000 1.160 101 A CA -0.067 52.012 52.037 0.071 0.000 0.781 101 A CB -0.225 18.802 19.000 0.045 0.000 0.842 101 A HN 0.478 nan 8.150 nan 0.000 0.475 102 Y N 1.344 121.650 120.300 0.009 0.000 2.442 102 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 102 Y C -0.019 175.890 175.900 0.015 0.000 1.129 102 Y CA -0.237 57.869 58.100 0.010 0.000 1.365 102 Y CB 0.430 38.894 38.460 0.008 0.000 1.233 102 Y HN -0.012 nan 8.280 nan 0.000 0.529 103 K N 4.097 124.181 120.400 -0.526 0.000 2.262 103 K HA 0.605 4.925 4.320 -0.000 0.000 0.282 103 K C -0.084 176.202 176.600 -0.523 0.000 1.066 103 K CA 0.481 56.541 56.287 -0.378 0.000 0.901 103 K CB 0.730 33.059 32.500 -0.285 0.000 1.089 103 K HN 0.935 nan 8.250 nan 0.000 0.476 104 G N 1.853 110.554 108.800 -0.166 0.000 2.354 104 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.582 104 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.582 104 G C -1.394 173.618 174.900 0.187 0.000 1.316 104 G CA -1.167 43.925 45.100 -0.013 0.000 0.995 104 G HN 0.394 nan 8.290 nan 0.000 0.573 105 K N -0.413 120.096 120.400 0.182 0.000 2.276 105 K HA 0.611 4.931 4.320 -0.000 0.000 0.283 105 K C -0.355 176.342 176.600 0.161 0.000 1.044 105 K CA -0.178 56.197 56.287 0.147 0.000 0.944 105 K CB 0.909 33.461 32.500 0.087 0.000 1.012 105 K HN 0.376 nan 8.250 nan 0.000 0.472 106 I N 2.120 122.747 120.570 0.095 0.000 2.465 106 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 106 I C -0.594 175.528 176.117 0.009 0.000 1.014 106 I CA -0.518 60.790 61.300 0.014 0.000 1.093 106 I CB 2.170 40.163 38.000 -0.013 0.000 1.267 106 I HN 0.548 nan 8.210 nan 0.000 0.431 107 A N 7.092 129.906 122.820 -0.009 0.000 2.318 107 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 107 A C -0.654 176.916 177.584 -0.024 0.000 1.170 107 A CA -0.466 51.559 52.037 -0.020 0.000 0.810 107 A CB 0.570 19.537 19.000 -0.056 0.000 1.198 107 A HN 0.655 nan 8.150 nan 0.000 0.484 108 I N 2.718 123.291 120.570 0.005 0.000 2.362 108 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 108 I C -0.797 175.302 176.117 -0.031 0.000 0.994 108 I CA -0.792 60.490 61.300 -0.029 0.000 1.158 108 I CB 1.864 39.885 38.000 0.035 0.000 1.315 108 I HN 0.275 nan 8.210 nan 0.000 0.451 109 V N 6.819 126.615 119.914 -0.196 0.000 2.384 109 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 109 V C -0.522 175.397 176.094 -0.291 0.000 1.020 109 V CA -0.504 61.723 62.300 -0.122 0.000 0.850 109 V CB 1.210 32.977 31.823 -0.094 0.000 0.987 109 V HN 0.361 nan 8.190 nan 0.000 0.436 110 F N 2.469 122.429 119.950 0.016 0.000 2.443 110 F HA 0.773 5.300 4.527 0.000 0.000 0.335 110 F C 1.021 176.844 175.800 0.039 0.000 1.104 110 F CA -0.331 57.686 58.000 0.029 0.000 1.013 110 F CB 1.707 40.715 39.000 0.014 0.000 1.136 110 F HN 0.599 nan 8.300 nan 0.000 0.470 111 G N 2.027 110.933 108.800 0.177 0.000 2.582 111 G HA2 0.472 4.432 3.960 -0.000 0.000 0.232 111 G HA3 0.472 4.432 3.960 -0.000 0.000 0.232 111 G C -0.400 174.569 174.900 0.115 0.000 1.458 111 G CA -0.882 44.296 45.100 0.131 0.000 1.062 111 G HN 0.525 nan 8.290 nan 0.000 0.566 112 R N -0.646 119.901 120.500 0.079 0.000 2.560 112 R HA 0.260 4.600 4.340 -0.000 0.000 0.270 112 R C 1.345 177.679 176.300 0.057 0.000 1.074 112 R CA -0.195 55.937 56.100 0.053 0.000 1.140 112 R CB 0.941 31.260 30.300 0.032 0.000 1.073 112 R HN 0.574 nan 8.270 nan 0.000 0.527 113 E N 1.111 121.342 120.200 0.051 0.000 2.130 113 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 113 E C 1.367 178.008 176.600 0.068 0.000 0.998 113 E CA 1.705 58.154 56.400 0.082 0.000 0.806 113 E CB 0.195 29.983 29.700 0.146 0.000 0.738 113 E HN 0.395 nan 8.360 nan 0.000 0.459 114 R N -0.685 119.846 120.500 0.050 0.000 2.144 114 R HA 0.226 4.566 4.340 -0.000 0.000 0.195 114 R C 2.459 178.771 176.300 0.020 0.000 1.077 114 R CA 0.629 56.749 56.100 0.033 0.000 1.120 114 R CB -0.284 30.037 30.300 0.035 0.000 1.060 114 R HN 0.165 nan 8.270 nan 0.000 0.520 115 I N 1.167 121.750 120.570 0.023 0.000 2.315 115 I HA -0.041 4.129 4.170 -0.000 0.000 0.248 115 I C 1.590 177.720 176.117 0.023 0.000 1.117 115 I CA 1.175 62.486 61.300 0.018 0.000 1.404 115 I CB -0.865 37.145 38.000 0.017 0.000 1.071 115 I HN 0.386 nan 8.210 nan 0.000 0.419 116 G N 1.621 110.443 108.800 0.036 0.000 2.509 116 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.259 116 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.259 116 G C -0.408 174.523 174.900 0.052 0.000 1.169 116 G CA -0.293 44.835 45.100 0.046 0.000 0.953 116 G HN 0.213 nan 8.290 nan 0.000 0.563 117 L N 1.642 122.894 121.223 0.048 0.000 2.325 117 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 117 L C 1.492 178.377 176.870 0.025 0.000 1.023 117 L CA -0.306 54.567 54.840 0.055 0.000 0.811 117 L CB 1.953 44.059 42.059 0.079 0.000 1.249 117 L HN 1.055 nan 8.230 nan 0.000 0.431 118 T N -1.868 112.691 114.554 0.009 0.000 2.802 118 T HA 0.047 4.397 4.350 -0.000 0.000 0.305 118 T C 1.010 175.697 174.700 -0.022 0.000 1.053 118 T CA -0.528 61.565 62.100 -0.012 0.000 1.058 118 T CB 0.569 69.421 68.868 -0.027 0.000 0.988 118 T HN 0.501 nan 8.240 nan 0.000 0.539 119 N N 0.619 119.309 118.700 -0.017 0.000 2.166 119 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 119 N C 1.828 177.310 175.510 -0.047 0.000 1.019 119 N CA 1.558 54.607 53.050 -0.003 0.000 0.856 119 N CB -0.540 37.939 38.487 -0.012 0.000 0.993 119 N HN 0.956 nan 8.380 nan 0.000 0.426 120 E N 1.196 121.347 120.200 -0.083 0.000 2.110 120 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 120 E C 1.356 177.817 176.600 -0.232 0.000 0.988 120 E CA 1.237 57.559 56.400 -0.130 0.000 0.804 120 E CB -0.034 29.595 29.700 -0.118 0.000 0.745 120 E HN 0.416 nan 8.360 nan 0.000 0.458 121 E N -0.020 120.026 120.200 -0.256 0.000 2.072 121 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 121 E C 1.988 178.402 176.600 -0.309 0.000 0.982 121 E CA 0.653 56.760 56.400 -0.488 0.000 0.803 121 E CB 0.008 29.547 29.700 -0.267 0.000 0.755 121 E HN 0.220 nan 8.360 nan 0.000 0.453 122 L N 0.799 121.965 121.223 -0.094 0.000 2.079 122 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 122 L C 2.198 179.110 176.870 0.071 0.000 1.081 122 L CA 1.476 56.337 54.840 0.036 0.000 0.752 122 L CB -0.875 41.180 42.059 -0.007 0.000 0.896 122 L HN 0.220 nan 8.230 nan 0.000 0.433 123 L N -0.799 120.406 121.223 -0.031 0.000 2.265 123 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 123 L C 2.052 178.860 176.870 -0.103 0.000 1.117 123 L CA 1.062 55.878 54.840 -0.041 0.000 0.782 123 L CB -0.296 41.720 42.059 -0.071 0.000 0.914 123 L HN 0.287 nan 8.230 nan 0.000 0.441 124 K N -1.146 119.144 120.400 -0.183 0.000 2.487 124 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 124 K C 0.233 176.771 176.600 -0.103 0.000 1.027 124 K CA -0.172 56.001 56.287 -0.190 0.000 1.054 124 K CB 0.048 32.320 32.500 -0.379 0.000 0.824 124 K HN 0.275 nan 8.250 nan 0.000 0.510 125 C N 0.918 120.166 119.300 -0.086 0.000 2.358 125 C HA 0.276 4.736 4.460 -0.000 0.000 0.342 125 C C 1.690 176.451 174.990 -0.381 0.000 1.234 125 C CA -1.031 57.892 59.018 -0.158 0.000 1.969 125 C CB 0.539 28.215 27.740 -0.106 0.000 2.346 125 C HN 0.495 nan 8.230 nan 0.000 0.525 126 H N 0.223 119.135 119.070 -0.263 0.000 2.363 126 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 126 H C -0.224 174.595 175.328 -0.849 0.000 1.074 126 H CA 1.516 57.278 56.048 -0.477 0.000 1.354 126 H CB 0.107 29.616 29.762 -0.421 0.000 1.397 126 H HN 0.648 nan 8.280 nan 0.000 0.516 127 Y N -0.620 119.502 120.300 -0.297 0.000 2.576 127 Y HA 0.326 4.876 4.550 -0.000 0.000 0.346 127 Y C -0.444 175.057 175.900 -0.666 0.000 1.018 127 Y CA -1.053 56.805 58.100 -0.404 0.000 1.050 127 Y CB 1.739 40.097 38.460 -0.171 0.000 1.280 127 Y HN 0.012 nan 8.280 nan 0.000 0.474 128 H N 1.719 120.875 119.070 0.144 0.000 2.708 128 H HA 0.397 4.953 4.556 -0.000 0.000 0.320 128 H C -1.378 173.955 175.328 0.008 0.000 0.991 128 H CA -0.718 55.348 56.048 0.029 0.000 1.243 128 H CB 1.454 31.203 29.762 -0.022 0.000 1.446 128 H HN 0.353 nan 8.280 nan 0.000 0.502 129 L N 3.222 124.465 121.223 0.034 0.000 2.257 129 L HA 0.366 4.706 4.340 -0.000 0.000 0.290 129 L C -0.499 176.367 176.870 -0.007 0.000 1.044 129 L CA -0.292 54.541 54.840 -0.012 0.000 0.810 129 L CB 0.426 42.440 42.059 -0.075 0.000 1.193 129 L HN 0.623 nan 8.230 nan 0.000 0.425 130 N N 4.654 123.360 118.700 0.010 0.000 2.392 130 N HA 0.460 5.200 4.740 -0.000 0.000 0.283 130 N C -1.058 174.462 175.510 0.017 0.000 1.003 130 N CA -0.490 52.567 53.050 0.011 0.000 0.892 130 N CB 1.089 39.583 38.487 0.012 0.000 1.193 130 N HN 0.611 nan 8.380 nan 0.000 0.487 131 I N 4.103 124.688 120.570 0.026 0.000 2.337 131 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 131 I C -1.863 174.274 176.117 0.034 0.000 1.046 131 I CA -1.872 59.452 61.300 0.039 0.000 1.324 131 I CB 0.859 38.894 38.000 0.057 0.000 1.409 131 I HN 0.392 nan 8.210 nan 0.000 0.494 132 P HA 0.212 nan 4.420 nan 0.000 0.267 132 P C -0.676 176.646 177.300 0.037 0.000 1.205 132 P CA 0.075 63.194 63.100 0.031 0.000 0.765 132 P CB 0.814 32.532 31.700 0.031 0.000 0.828 133 A N 3.040 125.881 122.820 0.035 0.000 2.609 133 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 133 A C -0.609 177.005 177.584 0.050 0.000 1.096 133 A CA -0.740 51.325 52.037 0.045 0.000 0.684 133 A CB 0.859 19.882 19.000 0.038 0.000 1.282 133 A HN 0.439 nan 8.150 nan 0.000 0.412 134 N N 1.645 120.388 118.700 0.073 0.000 2.315 134 N HA 0.005 4.745 4.740 -0.000 0.000 0.270 134 N C -1.230 174.323 175.510 0.072 0.000 1.329 134 N CA -0.858 52.241 53.050 0.082 0.000 0.860 134 N CB 0.752 39.316 38.487 0.129 0.000 1.095 134 N HN 0.321 nan 8.380 nan 0.000 0.487 135 P HA -0.092 nan 4.420 nan 0.000 0.222 135 P C -0.027 177.302 177.300 0.049 0.000 1.147 135 P CA 1.020 64.144 63.100 0.039 0.000 0.790 135 P CB 0.432 32.150 31.700 0.030 0.000 0.780 136 D N -2.438 118.008 120.400 0.077 0.000 2.349 136 D HA 0.002 4.642 4.640 -0.000 0.000 0.215 136 D C -0.032 176.374 176.300 0.176 0.000 1.016 136 D CA 0.574 54.634 54.000 0.099 0.000 0.870 136 D CB -0.082 40.770 40.800 0.088 0.000 0.917 136 D HN 0.238 nan 8.370 nan 0.000 0.524 137 Y N 0.134 120.440 120.300 0.011 0.000 2.555 137 Y HA 0.119 4.669 4.550 -0.000 0.000 0.307 137 Y C 0.062 175.971 175.900 0.015 0.000 1.138 137 Y CA -0.573 57.534 58.100 0.012 0.000 1.335 137 Y CB 0.271 38.736 38.460 0.010 0.000 1.115 137 Y HN -0.160 nan 8.280 nan 0.000 0.565 138 S N -0.748 114.854 115.700 -0.163 0.000 2.559 138 S HA 0.313 4.783 4.470 -0.000 0.000 0.226 138 S C 0.105 174.622 174.600 -0.137 0.000 1.000 138 S CA -0.236 57.909 58.200 -0.092 0.000 0.948 138 S CB 0.331 63.512 63.200 -0.032 0.000 0.870 138 S HN 0.270 nan 8.310 nan 0.000 0.497 139 S N 3.189 118.724 115.700 -0.275 0.000 2.452 139 S HA 0.494 4.964 4.470 -0.000 0.000 0.284 139 S C -0.043 174.454 174.600 -0.172 0.000 1.171 139 S CA -0.712 57.372 58.200 -0.194 0.000 1.064 139 S CB 0.565 63.648 63.200 -0.195 0.000 0.967 139 S HN 0.384 nan 8.310 nan 0.000 0.484 140 L N 3.158 124.354 121.223 -0.046 0.000 2.418 140 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 140 L C 1.176 178.059 176.870 0.022 0.000 1.143 140 L CA -0.517 54.329 54.840 0.010 0.000 0.809 140 L CB 0.283 42.371 42.059 0.049 0.000 1.124 140 L HN 0.665 nan 8.230 nan 0.000 0.456 141 N N 1.329 120.050 118.700 0.034 0.000 2.353 141 N HA -0.107 4.633 4.740 -0.000 0.000 0.248 141 N C 0.930 176.460 175.510 0.033 0.000 1.240 141 N CA -0.251 52.818 53.050 0.032 0.000 0.862 141 N CB 0.957 39.458 38.487 0.024 0.000 1.086 141 N HN 0.553 nan 8.380 nan 0.000 0.453 142 L N 4.764 126.009 121.223 0.037 0.000 2.013 142 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 142 L C 1.200 178.032 176.870 -0.064 0.000 1.073 142 L CA 1.969 56.823 54.840 0.023 0.000 0.753 142 L CB -1.191 40.884 42.059 0.028 0.000 0.890 142 L HN 0.706 nan 8.230 nan 0.000 0.432 146 V N 1.355 121.164 119.914 -0.175 0.000 2.332 146 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 146 V C 2.677 178.720 176.094 -0.086 0.000 1.055 146 V CA 2.846 64.922 62.300 -0.373 0.000 1.038 146 V CB -0.497 30.969 31.823 -0.596 0.000 0.651 146 V HN 0.718 nan 8.190 nan 0.000 0.450 147 Q N 0.040 119.810 119.800 -0.049 0.000 2.050 147 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 147 Q C 2.027 178.073 176.000 0.076 0.000 0.980 147 Q CA 1.978 57.782 55.803 0.002 0.000 0.840 147 Q CB -0.430 28.298 28.738 -0.016 0.000 0.898 147 Q HN 0.587 nan 8.270 nan 0.000 0.424 148 L N -0.838 120.440 121.223 0.092 0.000 2.027 148 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 148 L C 2.309 179.306 176.870 0.213 0.000 1.074 148 L CA 0.961 55.896 54.840 0.159 0.000 0.745 148 L CB -0.527 41.609 42.059 0.129 0.000 0.898 148 L HN 0.146 nan 8.230 nan 0.000 0.433 149 V N -0.608 119.423 119.914 0.195 0.000 2.295 149 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 149 V C 2.605 178.786 176.094 0.146 0.000 1.049 149 V CA 2.024 64.439 62.300 0.191 0.000 1.024 149 V CB -0.433 31.579 31.823 0.315 0.000 0.648 149 V HN 0.389 nan 8.190 nan 0.000 0.447 150 S N -0.992 114.785 115.700 0.127 0.000 2.370 150 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 150 S C 1.847 176.508 174.600 0.102 0.000 1.033 150 S CA 2.136 60.386 58.200 0.083 0.000 1.011 150 S CB -0.514 62.712 63.200 0.044 0.000 0.852 150 S HN 0.740 nan 8.310 nan 0.000 0.457 151 Y N 2.413 122.727 120.300 0.025 0.000 2.145 151 Y HA -0.123 4.426 4.550 -0.000 0.000 0.286 151 Y C 2.233 178.155 175.900 0.036 0.000 1.145 151 Y CA 1.606 59.722 58.100 0.026 0.000 1.148 151 Y CB -0.318 38.156 38.460 0.023 0.000 0.981 151 Y HN 0.125 nan 8.280 nan 0.000 0.507 152 E N 0.492 120.623 120.200 -0.115 0.000 2.150 152 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 152 E C 2.329 178.853 176.600 -0.127 0.000 0.985 152 E CA 1.101 57.369 56.400 -0.221 0.000 0.814 152 E CB -0.306 29.362 29.700 -0.053 0.000 0.752 152 E HN 0.571 nan 8.360 nan 0.000 0.466 153 L N 0.512 121.710 121.223 -0.042 0.000 2.046 153 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 153 L C 2.114 178.989 176.870 0.008 0.000 1.077 153 L CA 0.876 55.714 54.840 -0.004 0.000 0.747 153 L CB -0.317 41.751 42.059 0.015 0.000 0.896 153 L HN 0.026 nan 8.230 nan 0.000 0.432 157 F N 2.052 121.971 119.950 -0.051 0.000 2.102 157 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 157 F C 1.825 177.608 175.800 -0.029 0.000 1.105 157 F CA 2.443 60.424 58.000 -0.031 0.000 1.239 157 F CB -0.183 38.803 39.000 -0.024 0.000 0.991 157 F HN 0.202 nan 8.300 nan 0.000 0.474 158 L N -0.732 120.517 121.223 0.042 0.000 2.046 158 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 158 L C 2.371 179.173 176.870 -0.113 0.000 1.077 158 L CA 0.982 55.792 54.840 -0.050 0.000 0.747 158 L CB -1.041 41.040 42.059 0.037 0.000 0.896 158 L HN -0.002 nan 8.230 nan 0.000 0.432 159 V N -0.112 119.753 119.914 -0.082 0.000 2.392 159 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 159 V C 2.518 178.547 176.094 -0.108 0.000 1.059 159 V CA 2.097 64.350 62.300 -0.078 0.000 1.051 159 V CB -0.575 31.213 31.823 -0.057 0.000 0.658 159 V HN 0.561 nan 8.190 nan 0.000 0.455 160 Q N -0.072 119.635 119.800 -0.154 0.000 2.123 160 Q HA -0.192 4.148 4.340 -0.000 0.000 0.199 160 Q C 1.977 177.846 176.000 -0.218 0.000 0.966 160 Q CA 1.543 57.241 55.803 -0.174 0.000 0.845 160 Q CB -0.045 28.577 28.738 -0.193 0.000 0.907 160 Q HN 0.613 nan 8.270 nan 0.000 0.439 161 N N 0.856 119.368 118.700 -0.313 0.000 2.409 161 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 161 N C 0.879 176.296 175.510 -0.154 0.000 1.032 161 N CA 0.556 53.436 53.050 -0.283 0.000 0.898 161 N CB -0.195 38.058 38.487 -0.391 0.000 0.971 161 N HN 0.299 nan 8.380 nan 0.000 0.441 162 N N 1.170 119.797 118.700 -0.122 0.000 2.585 162 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 162 N C 1.262 176.734 175.510 -0.063 0.000 1.102 162 N CA 0.771 53.776 53.050 -0.074 0.000 0.920 162 N CB 0.238 38.691 38.487 -0.058 0.000 0.963 162 N HN 0.626 nan 8.380 nan 0.000 0.447 163 K N -0.416 119.938 120.400 -0.076 0.000 2.556 163 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 163 K C 0.112 176.675 176.600 -0.062 0.000 1.423 163 K CA -0.241 56.011 56.287 -0.059 0.000 1.010 163 K CB 0.812 33.281 32.500 -0.052 0.000 1.409 163 K HN -0.242 nan 8.250 nan 0.000 0.538 171 E N 3.110 123.298 120.200 -0.020 0.000 3.097 171 E HA 0.753 5.102 4.350 -0.000 0.000 0.325 171 E C -1.045 175.546 176.600 -0.016 0.000 1.093 171 E CA 0.279 56.667 56.400 -0.020 0.000 0.893 171 E CB 1.118 30.805 29.700 -0.021 0.000 1.209 171 E HN 2.477 nan 8.360 nan 0.000 0.462 172 K N 1.304 121.695 120.400 -0.015 0.000 2.651 172 K HA 0.725 5.045 4.320 -0.000 0.000 0.259 172 K C -0.532 176.061 176.600 -0.012 0.000 1.017 172 K CA -0.190 56.090 56.287 -0.012 0.000 0.897 172 K CB 0.254 32.749 32.500 -0.008 0.000 1.262 172 K HN 1.091 nan 8.250 nan 0.000 0.460 173 N N 0.221 118.912 118.700 -0.015 0.000 2.483 173 N HA 0.633 5.373 4.740 -0.000 0.000 0.264 173 N C 0.458 175.958 175.510 -0.016 0.000 1.197 173 N CA 0.903 53.943 53.050 -0.017 0.000 0.927 173 N CB -0.107 38.368 38.487 -0.019 0.000 1.065 173 N HN 1.798 nan 8.380 nan 0.000 0.461 174 Y N -1.021 119.270 120.300 -0.016 0.000 3.008 174 Y HA 0.868 5.418 4.550 -0.000 0.000 0.240 174 Y C -2.261 173.624 175.900 -0.024 0.000 2.352 174 Y CA -0.366 57.724 58.100 -0.017 0.000 0.930 174 Y CB 0.140 38.597 38.460 -0.005 0.000 2.099 174 Y HN 0.829 nan 8.280 nan 0.000 0.415 175 P HA 0.551 nan 4.420 nan 0.000 0.300 175 P C -0.151 177.144 177.300 -0.010 0.000 1.326 175 P CA 0.534 63.617 63.100 -0.029 0.000 0.844 175 P CB 0.774 32.447 31.700 -0.045 0.000 0.992 176 T N -1.227 113.316 114.554 -0.018 0.000 2.868 176 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 176 T C 1.552 176.263 174.700 0.019 0.000 1.028 176 T CA 0.745 62.841 62.100 -0.006 0.000 1.059 176 T CB 0.474 69.328 68.868 -0.024 0.000 0.991 176 T HN 0.484 nan 8.240 nan 0.000 0.531 177 T N -1.563 113.015 114.554 0.040 0.000 2.995 177 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 177 T C 1.168 175.933 174.700 0.108 0.000 1.091 177 T CA 0.867 63.022 62.100 0.092 0.000 1.128 177 T CB -0.349 68.585 68.868 0.111 0.000 0.891 177 T HN 0.588 nan 8.240 nan 0.000 0.492 178 D N 1.373 121.814 120.400 0.069 0.000 2.137 178 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 178 D C 2.415 178.768 176.300 0.088 0.000 0.970 178 D CA 0.774 54.824 54.000 0.083 0.000 0.837 178 D CB -0.312 40.511 40.800 0.039 0.000 0.981 178 D HN 0.485 nan 8.370 nan 0.000 0.475 179 Q N 0.001 119.815 119.800 0.023 0.000 2.197 179 Q HA -0.149 4.191 4.340 -0.000 0.000 0.207 179 Q C 2.243 178.296 176.000 0.088 0.000 0.984 179 Q CA 0.935 56.740 55.803 0.005 0.000 0.869 179 Q CB 0.016 28.727 28.738 -0.046 0.000 0.906 179 Q HN 0.326 nan 8.270 nan 0.000 0.426 180 L N -1.065 120.184 121.223 0.044 0.000 2.168 180 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 180 L C 2.367 179.099 176.870 -0.231 0.000 1.078 180 L CA 0.632 55.417 54.840 -0.091 0.000 0.780 180 L CB -0.325 41.709 42.059 -0.040 0.000 0.939 180 L HN 0.087 nan 8.230 nan 0.000 0.451 181 A N -0.536 122.340 122.820 0.093 0.000 1.930 181 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 181 A C 2.203 179.938 177.584 0.252 0.000 1.175 181 A CA 1.414 53.630 52.037 0.297 0.000 0.627 181 A CB -0.866 18.325 19.000 0.318 0.000 0.815 181 A HN 0.513 nan 8.150 nan 0.000 0.443 182 Y N -0.719 119.636 120.300 0.092 0.000 2.165 182 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 182 Y C 1.970 177.955 175.900 0.142 0.000 1.155 182 Y CA 2.184 60.340 58.100 0.093 0.000 1.164 182 Y CB -0.459 38.031 38.460 0.050 0.000 0.978 182 Y HN 0.329 nan 8.280 nan 0.000 0.513 183 F N 0.446 120.447 119.950 0.084 0.000 2.095 183 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 183 F C 1.633 177.390 175.800 -0.072 0.000 1.104 183 F CA 1.394 59.362 58.000 -0.055 0.000 1.232 183 F CB -1.088 37.776 39.000 -0.227 0.000 0.987 183 F HN 0.086 nan 8.300 nan 0.000 0.475 184 F N 1.523 121.359 119.950 -0.190 0.000 2.025 184 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 184 F C 2.503 178.206 175.800 -0.162 0.000 1.132 184 F CA 1.791 59.652 58.000 -0.232 0.000 1.191 184 F CB -1.677 37.301 39.000 -0.036 0.000 0.963 184 F HN -0.004 nan 8.300 nan 0.000 0.481 185 D N -0.964 119.508 120.400 0.119 0.000 2.116 185 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 185 D C 2.177 178.475 176.300 -0.004 0.000 0.998 185 D CA 1.456 55.479 54.000 0.039 0.000 0.836 185 D CB -0.983 39.831 40.800 0.024 0.000 0.951 185 D HN 0.198 nan 8.370 nan 0.000 0.449 186 Y N 1.879 121.983 120.300 -0.327 0.000 2.053 186 Y HA -0.267 4.283 4.550 -0.000 0.000 0.277 186 Y C 2.521 178.323 175.900 -0.163 0.000 1.159 186 Y CA 1.571 59.470 58.100 -0.335 0.000 1.125 186 Y CB -0.961 37.185 38.460 -0.523 0.000 0.969 186 Y HN -0.022 nan 8.280 nan 0.000 0.492 187 T N 0.247 114.709 114.554 -0.154 0.000 2.624 187 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 187 T C 1.807 176.550 174.700 0.071 0.000 1.041 187 T CA 1.971 63.995 62.100 -0.126 0.000 1.159 187 T CB -0.470 68.169 68.868 -0.382 0.000 0.863 187 T HN 0.562 nan 8.240 nan 0.000 0.434 188 E N 0.822 121.049 120.200 0.044 0.000 2.058 188 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 188 E C 2.386 179.041 176.600 0.091 0.000 0.997 188 E CA 1.229 57.677 56.400 0.080 0.000 0.801 188 E CB -0.045 29.688 29.700 0.055 0.000 0.746 188 E HN 0.367 nan 8.360 nan 0.000 0.450 189 R N 0.169 120.713 120.500 0.074 0.000 2.088 189 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 189 R C 2.493 178.815 176.300 0.038 0.000 1.136 189 R CA 1.884 58.023 56.100 0.064 0.000 0.926 189 R CB -0.426 29.924 30.300 0.083 0.000 0.837 189 R HN 0.267 nan 8.270 nan 0.000 0.429 190 I N 0.018 120.591 120.570 0.006 0.000 2.068 190 I HA -0.344 3.826 4.170 -0.000 0.000 0.238 190 I C 2.200 178.176 176.117 -0.234 0.000 1.046 190 I CA 1.899 63.107 61.300 -0.153 0.000 1.306 190 I CB -1.236 36.585 38.000 -0.297 0.000 1.023 190 I HN 0.221 nan 8.210 nan 0.000 0.399 191 Y N 0.596 120.896 120.300 -0.000 0.000 2.293 191 Y HA -0.242 4.308 4.550 -0.000 0.000 0.291 191 Y C 2.772 178.743 175.900 0.119 0.000 1.137 191 Y CA 1.416 59.557 58.100 0.069 0.000 1.202 191 Y CB -0.567 37.957 38.460 0.106 0.000 0.990 191 Y HN 0.267 nan 8.280 nan 0.000 0.537 192 Q N 0.182 120.086 119.800 0.173 0.000 2.061 192 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 192 Q C 2.357 178.389 176.000 0.054 0.000 0.984 192 Q CA 2.361 58.224 55.803 0.100 0.000 0.846 192 Q CB -0.561 28.217 28.738 0.067 0.000 0.902 192 Q HN 0.250 nan 8.270 nan 0.000 0.421 193 S N -0.331 115.376 115.700 0.013 0.000 2.383 193 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 193 S C 1.547 176.133 174.600 -0.022 0.000 1.030 193 S CA 1.225 59.416 58.200 -0.015 0.000 1.002 193 S CB -0.268 62.905 63.200 -0.045 0.000 0.829 193 S HN 0.435 nan 8.310 nan 0.000 0.467 194 L N 0.300 121.499 121.223 -0.040 0.000 2.610 194 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 194 L C 1.730 178.640 176.870 0.066 0.000 1.149 194 L CA 0.530 55.355 54.840 -0.026 0.000 0.872 194 L CB -0.456 41.535 42.059 -0.113 0.000 0.992 194 L HN 0.536 nan 8.230 nan 0.000 0.447 195 G N -0.577 108.276 108.800 0.088 0.000 2.157 195 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.248 195 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.248 195 G C 0.585 175.572 174.900 0.146 0.000 0.979 195 G CA 0.443 45.598 45.100 0.092 0.000 0.650 195 G HN 0.351 nan 8.290 nan 0.000 0.529 196 F N 0.727 120.711 119.950 0.057 0.000 2.220 196 F HA 0.497 5.024 4.527 -0.000 0.000 0.290 196 F C 1.441 177.277 175.800 0.061 0.000 1.080 196 F CA 0.254 58.302 58.000 0.080 0.000 1.318 196 F CB 0.155 39.253 39.000 0.164 0.000 1.063 196 F HN 0.121 nan 8.300 nan 0.000 0.498 197 I N 1.932 122.560 120.570 0.097 0.000 2.471 197 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 197 I C 0.569 176.644 176.117 -0.070 0.000 1.079 197 I CA 0.580 61.853 61.300 -0.046 0.000 1.398 197 I CB 1.001 39.056 38.000 0.093 0.000 1.403 197 I HN 0.349 nan 8.210 nan 0.000 0.530 198 Q N 4.349 124.073 119.800 -0.127 0.000 2.126 198 Q HA 0.167 4.507 4.340 -0.000 0.000 0.233 198 Q C -0.748 175.211 176.000 -0.069 0.000 0.788 198 Q CA -0.126 55.624 55.803 -0.088 0.000 0.968 198 Q CB 0.805 29.477 28.738 -0.111 0.000 1.163 198 Q HN 0.891 nan 8.270 nan 0.000 0.471 199 N N -2.473 116.182 118.700 -0.074 0.000 3.308 199 N HA 0.015 4.755 4.740 -0.000 0.000 0.276 199 N C -0.058 175.424 175.510 -0.047 0.000 1.533 199 N CA -0.575 52.444 53.050 -0.051 0.000 0.878 199 N CB 0.196 38.653 38.487 -0.051 0.000 1.566 199 N HN -0.378 nan 8.380 nan 0.000 0.546 200 Q N -0.272 119.507 119.800 -0.035 0.000 2.291 200 Q HA 0.077 4.417 4.340 -0.000 0.000 0.205 200 Q C 1.685 177.660 176.000 -0.042 0.000 0.970 200 Q CA 1.979 57.763 55.803 -0.031 0.000 0.876 200 Q CB -1.049 27.678 28.738 -0.020 0.000 0.935 200 Q HN 0.864 nan 8.270 nan 0.000 0.455 201 G N 0.136 108.907 108.800 -0.048 0.000 2.513 201 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 201 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 201 G C 0.948 175.814 174.900 -0.057 0.000 1.160 201 G CA 0.954 46.023 45.100 -0.052 0.000 0.767 201 G HN 0.265 nan 8.290 nan 0.000 0.571 205 K N 1.363 121.712 120.400 -0.084 0.000 2.097 205 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 205 K C 1.761 178.281 176.600 -0.135 0.000 1.049 205 K CA 1.212 57.446 56.287 -0.088 0.000 0.933 205 K CB -0.035 32.426 32.500 -0.066 0.000 0.717 205 K HN 0.097 nan 8.250 nan 0.000 0.442 206 L N 0.736 121.878 121.223 -0.134 0.000 2.056 206 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 206 L C 2.049 178.840 176.870 -0.133 0.000 1.078 206 L CA 1.373 56.142 54.840 -0.119 0.000 0.749 206 L CB -0.267 41.785 42.059 -0.012 0.000 0.901 206 L HN 0.164 nan 8.230 nan 0.000 0.433 207 K N -0.363 119.835 120.400 -0.336 0.000 2.155 207 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 207 K C 2.174 178.418 176.600 -0.594 0.000 1.052 207 K CA 0.772 56.652 56.287 -0.678 0.000 0.948 207 K CB -0.130 31.817 32.500 -0.922 0.000 0.728 207 K HN 0.212 nan 8.250 nan 0.000 0.448 208 R N 1.413 121.783 120.500 -0.215 0.000 2.075 208 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 208 R C 2.350 178.627 176.300 -0.039 0.000 1.126 208 R CA 0.940 57.034 56.100 -0.010 0.000 0.963 208 R CB -0.209 30.094 30.300 0.004 0.000 0.858 208 R HN 0.112 nan 8.270 nan 0.000 0.435 209 L N 0.162 121.292 121.223 -0.155 0.000 1.994 209 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 209 L C 1.737 178.511 176.870 -0.160 0.000 1.071 209 L CA 1.787 56.499 54.840 -0.213 0.000 0.745 209 L CB -0.773 41.039 42.059 -0.411 0.000 0.892 209 L HN 0.137 nan 8.230 nan 0.000 0.431 210 Y N -1.344 118.957 120.300 0.002 0.000 2.314 210 Y HA -0.164 4.386 4.550 -0.000 0.000 0.293 210 Y C 2.354 178.330 175.900 0.126 0.000 1.129 210 Y CA 1.079 59.224 58.100 0.076 0.000 1.201 210 Y CB -0.879 37.706 38.460 0.208 0.000 0.999 210 Y HN 0.207 nan 8.280 nan 0.000 0.541 211 Y N -0.224 120.264 120.300 0.314 0.000 2.145 211 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 211 Y C 2.674 178.653 175.900 0.132 0.000 1.145 211 Y CA 1.249 59.472 58.100 0.206 0.000 1.148 211 Y CB -1.049 37.505 38.460 0.155 0.000 0.981 211 Y HN 0.023 nan 8.280 nan 0.000 0.507 212 R N 0.350 120.999 120.500 0.250 0.000 2.073 212 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 212 R C 2.371 178.744 176.300 0.122 0.000 1.134 212 R CA 1.425 57.612 56.100 0.146 0.000 0.952 212 R CB -0.494 29.855 30.300 0.082 0.000 0.850 212 R HN 0.283 nan 8.270 nan 0.000 0.433 213 A N 1.047 123.943 122.820 0.127 0.000 2.024 213 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 213 A C 0.348 178.010 177.584 0.129 0.000 1.164 213 A CA 1.308 53.419 52.037 0.123 0.000 0.643 213 A CB -0.251 18.845 19.000 0.159 0.000 0.806 213 A HN 0.482 nan 8.150 nan 0.000 0.451 214 K N -0.889 119.612 120.400 0.170 0.000 4.387 214 K HA -0.151 4.169 4.320 -0.000 0.000 0.290 214 K C -0.902 175.759 176.600 0.103 0.000 0.936 214 K CA 0.249 56.624 56.287 0.146 0.000 0.890 214 K CB -1.699 30.861 32.500 0.100 0.000 1.617 214 K HN 0.550 nan 8.250 nan 0.000 0.437 215 L N 2.055 123.342 121.223 0.107 0.000 2.601 215 L HA -0.093 4.247 4.340 -0.000 0.000 0.277 215 L C 1.119 177.982 176.870 -0.012 0.000 1.219 215 L CA 0.427 55.280 54.840 0.023 0.000 0.915 215 L CB 0.110 42.127 42.059 -0.070 0.000 1.160 215 L HN 0.295 nan 8.230 nan 0.000 0.494 216 E N 2.925 123.110 120.200 -0.025 0.000 2.390 216 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 216 E C 0.847 177.406 176.600 -0.067 0.000 1.076 216 E CA -0.423 55.957 56.400 -0.034 0.000 0.905 216 E CB 0.706 30.390 29.700 -0.027 0.000 0.984 216 E HN 0.345 nan 8.360 nan 0.000 0.427 217 K N 2.910 123.274 120.400 -0.058 0.000 2.059 217 K HA -0.279 4.041 4.320 -0.000 0.000 0.212 217 K C 0.888 177.437 176.600 -0.086 0.000 1.050 217 K CA 1.735 57.978 56.287 -0.073 0.000 0.927 217 K CB -0.618 31.849 32.500 -0.055 0.000 0.714 217 K HN 0.400 nan 8.250 nan 0.000 0.447 218 N N 1.331 119.990 118.700 -0.067 0.000 2.104 218 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 218 N C 1.756 177.215 175.510 -0.086 0.000 1.024 218 N CA 1.716 54.727 53.050 -0.064 0.000 0.853 218 N CB -0.063 38.398 38.487 -0.044 0.000 1.008 218 N HN 0.540 nan 8.380 nan 0.000 0.424 219 E N 0.658 120.798 120.200 -0.100 0.000 2.047 219 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 219 E C 2.014 178.471 176.600 -0.239 0.000 0.987 219 E CA 0.458 56.779 56.400 -0.132 0.000 0.799 219 E CB -0.132 29.507 29.700 -0.102 0.000 0.752 219 E HN 0.104 nan 8.360 nan 0.000 0.449 220 L N 2.040 123.093 121.223 -0.284 0.000 2.012 220 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 220 L C 1.818 178.506 176.870 -0.304 0.000 1.073 220 L CA 1.657 56.238 54.840 -0.431 0.000 0.748 220 L CB -0.670 41.186 42.059 -0.340 0.000 0.891 220 L HN 0.058 nan 8.230 nan 0.000 0.431 221 N N -0.292 118.306 118.700 -0.170 0.000 2.036 221 N HA -0.271 4.469 4.740 -0.000 0.000 0.199 221 N C 1.865 177.327 175.510 -0.081 0.000 1.036 221 N CA 2.100 55.092 53.050 -0.096 0.000 0.870 221 N CB -0.533 37.913 38.487 -0.068 0.000 1.055 221 N HN 0.510 nan 8.380 nan 0.000 0.436 222 I N 0.883 121.396 120.570 -0.096 0.000 2.142 222 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 222 I C 2.002 178.080 176.117 -0.066 0.000 1.078 222 I CA 1.222 62.484 61.300 -0.064 0.000 1.343 222 I CB -0.556 37.412 38.000 -0.053 0.000 1.046 222 I HN 0.093 nan 8.210 nan 0.000 0.405 223 L N 0.956 122.091 121.223 -0.146 0.000 2.081 223 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 223 L C 2.369 179.255 176.870 0.027 0.000 1.080 223 L CA 1.579 56.352 54.840 -0.112 0.000 0.754 223 L CB -1.094 40.729 42.059 -0.393 0.000 0.893 223 L HN 0.372 nan 8.230 nan 0.000 0.433 224 N N 0.093 118.788 118.700 -0.008 0.000 2.142 224 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 224 N C 1.107 176.713 175.510 0.159 0.000 1.023 224 N CA 1.074 54.233 53.050 0.182 0.000 0.852 224 N CB -0.501 38.117 38.487 0.218 0.000 0.998 224 N HN 0.325 nan 8.380 nan 0.000 0.424 228 S N 1.241 116.934 115.700 -0.012 0.000 2.374 228 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 228 S C 1.923 176.555 174.600 0.054 0.000 1.037 228 S CA 1.815 60.095 58.200 0.134 0.000 1.024 228 S CB -0.322 62.988 63.200 0.183 0.000 0.861 228 S HN 0.508 nan 8.310 nan 0.000 0.456 229 A N 1.011 123.844 122.820 0.022 0.000 1.933 229 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 229 A C 2.357 179.932 177.584 -0.015 0.000 1.175 229 A CA 1.456 53.498 52.037 0.009 0.000 0.628 229 A CB -0.798 18.206 19.000 0.007 0.000 0.814 229 A HN 0.354 nan 8.150 nan 0.000 0.444 230 V N -0.211 119.676 119.914 -0.045 0.000 2.307 230 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 230 V C 2.484 178.531 176.094 -0.079 0.000 1.045 230 V CA 2.161 64.411 62.300 -0.084 0.000 1.024 230 V CB -0.674 31.059 31.823 -0.149 0.000 0.651 230 V HN 0.734 nan 8.190 nan 0.000 0.449 231 E N 0.333 120.498 120.200 -0.059 0.000 2.085 231 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 231 E C 2.304 178.910 176.600 0.010 0.000 0.994 231 E CA 1.736 58.131 56.400 -0.007 0.000 0.801 231 E CB -0.095 29.657 29.700 0.088 0.000 0.743 231 E HN 0.553 nan 8.360 nan 0.000 0.453 232 K N 0.351 120.761 120.400 0.018 0.000 2.044 232 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 232 K C 2.386 178.987 176.600 0.001 0.000 1.049 232 K CA 1.257 57.554 56.287 0.016 0.000 0.927 232 K CB -0.031 32.481 32.500 0.019 0.000 0.713 232 K HN -0.048 nan 8.250 nan 0.000 0.443 233 R N 0.829 121.322 120.500 -0.012 0.000 2.075 233 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 233 R C 2.248 178.534 176.300 -0.023 0.000 1.126 233 R CA 1.336 57.425 56.100 -0.018 0.000 0.963 233 R CB -0.476 29.808 30.300 -0.027 0.000 0.858 233 R HN 0.366 nan 8.270 nan 0.000 0.435 234 I N 0.182 120.732 120.570 -0.034 0.000 2.202 234 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 234 I C 1.597 177.705 176.117 -0.016 0.000 1.091 234 I CA 1.508 62.788 61.300 -0.035 0.000 1.368 234 I CB -0.327 37.642 38.000 -0.053 0.000 1.058 234 I HN 0.045 nan 8.210 nan 0.000 0.410 235 D N 0.435 120.832 120.400 -0.005 0.000 2.178 235 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 235 D C 1.448 177.750 176.300 0.003 0.000 0.974 235 D CA 0.862 54.865 54.000 0.005 0.000 0.841 235 D CB 0.095 40.905 40.800 0.016 0.000 0.953 235 D HN 0.080 nan 8.370 nan 0.000 0.478 236 L N -0.078 121.145 121.223 0.000 0.000 2.645 236 L HA 0.184 4.524 4.340 -0.000 0.000 0.234 236 L C 1.115 177.983 176.870 -0.003 0.000 1.165 236 L CA 0.676 55.516 54.840 0.000 0.000 0.944 236 L CB -0.472 41.587 42.059 0.001 0.000 1.149 236 L HN 0.057 nan 8.230 nan 0.000 0.446 237 T N -5.264 109.287 114.554 -0.005 0.000 3.332 237 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 237 T C 0.449 175.146 174.700 -0.005 0.000 0.971 237 T CA 0.339 62.435 62.100 -0.006 0.000 0.954 237 T CB 0.149 69.011 68.868 -0.011 0.000 1.175 237 T HN 0.158 nan 8.240 nan 0.000 0.519 238 K N 0.000 120.398 120.400 -0.003 0.000 2.780 238 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 238 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 238 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543