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 1z6z_1_F DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHMLGR AVCLLTGASR GFGRTLAPLL ASLLSPGSVL VLSARNDEAL DATA SEQUENCE RQLEAELXXX XXXLRVVRVP ADLGAEAGLQ QLLGALRELP RPKGLQRLLL DATA SEQUENCE INNAGSLGDV SKGFVDLSDS TQVNNYWALN LTSMLCLTSS VLKAFPDSPG DATA SEQUENCE LNRTVVNISS LCALQPFKGW ALYCAGKAAR DMLFQVLALE EPNVRVLNYA DATA SEQUENCE PGPLDTDMQQ LARETSVDPD MRKGLQELKA KGKLVDCKVS AQKLLSLLEK DATA SEQUENCE DEFKSGAHVD FYDK 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.980 176.870 0.183 0.000 1.165 -5 L CA 0.000 54.884 54.840 0.073 0.000 0.813 -5 L CB 0.000 42.092 42.059 0.056 0.000 0.961 -4 Y N 0.646 121.049 120.300 0.172 0.000 2.509 -4 Y HA 0.372 4.922 4.550 0.000 0.000 0.293 -4 Y C 0.826 176.895 175.900 0.281 0.000 1.133 -4 Y CA 0.435 58.660 58.100 0.209 0.000 1.283 -4 Y CB 0.096 38.685 38.460 0.216 0.000 1.001 -4 Y HN 0.319 nan 8.280 nan 0.000 0.555 -3 F N 2.583 122.590 119.950 0.096 0.000 2.494 -3 F HA 0.221 4.748 4.527 0.000 0.000 0.369 -3 F C -0.019 175.759 175.800 -0.038 0.000 1.098 -3 F CA -0.472 57.550 58.000 0.037 0.000 1.154 -3 F CB -0.046 38.989 39.000 0.059 0.000 1.103 -3 F HN 0.067 nan 8.300 nan 0.000 0.549 -2 Q N 1.681 121.498 119.800 0.028 0.000 2.387 -2 Q HA 0.787 5.127 4.340 0.000 0.000 0.273 -2 Q C 0.073 176.063 176.000 -0.017 0.000 1.089 -2 Q CA -1.097 54.694 55.803 -0.021 0.000 0.824 -2 Q CB 2.731 31.401 28.738 -0.113 0.000 1.367 -2 Q HN 0.745 nan 8.270 nan 0.000 0.443 -1 G N -0.147 108.652 108.800 -0.002 0.000 2.630 -1 G HA2 0.426 4.386 3.960 0.000 0.000 0.296 -1 G HA3 0.426 4.386 3.960 0.000 0.000 0.296 -1 G C -1.343 173.556 174.900 -0.002 0.000 1.285 -1 G CA -0.709 44.412 45.100 0.035 0.000 0.958 -1 G HN 0.539 nan 8.290 nan 0.000 0.479 0 H N 0.574 119.635 119.070 -0.015 0.000 3.034 0 H HA 0.151 4.707 4.556 0.000 0.000 0.324 0 H C 0.821 176.142 175.328 -0.012 0.000 1.015 0 H CA 0.502 56.542 56.048 -0.014 0.000 1.429 0 H CB 0.417 30.172 29.762 -0.011 0.000 1.429 0 H HN 0.092 nan 8.280 nan 0.000 0.585 1 M N 3.674 123.309 119.600 0.059 0.000 2.314 1 M HA 0.069 4.549 4.480 0.000 0.000 0.342 1 M C 1.172 177.493 176.300 0.035 0.000 1.171 1 M CA -0.181 55.135 55.300 0.026 0.000 1.098 1 M CB 1.100 33.696 32.600 -0.007 0.000 1.559 1 M HN 0.657 nan 8.290 nan 0.000 0.459 2 L N 1.225 122.459 121.223 0.019 0.000 2.313 2 L HA 0.151 4.491 4.340 0.000 0.000 0.214 2 L C 1.208 178.080 176.870 0.005 0.000 1.119 2 L CA 0.573 55.421 54.840 0.013 0.000 0.809 2 L CB -0.385 41.675 42.059 0.003 0.000 0.933 2 L HN 1.014 nan 8.230 nan 0.000 0.449 3 G N 0.128 108.928 108.800 -0.000 0.000 2.483 3 G HA2 -0.215 3.745 3.960 0.000 0.000 0.521 3 G HA3 -0.215 3.745 3.960 0.000 0.000 0.521 3 G C -0.596 174.298 174.900 -0.010 0.000 1.278 3 G CA -0.680 44.418 45.100 -0.004 0.000 0.965 3 G HN 0.147 nan 8.290 nan 0.000 0.504 4 R N 0.366 120.861 120.500 -0.009 0.000 2.351 4 R HA 0.551 4.891 4.340 0.000 0.000 0.318 4 R C 0.375 176.664 176.300 -0.019 0.000 1.055 4 R CA 0.755 56.849 56.100 -0.010 0.000 0.968 4 R CB -0.230 30.068 30.300 -0.003 0.000 0.974 4 R HN 1.558 nan 8.270 nan 0.000 0.439 5 A N 3.809 126.612 122.820 -0.029 0.000 2.475 5 A HA 0.513 4.833 4.320 0.000 0.000 0.301 5 A C -1.266 176.272 177.584 -0.077 0.000 1.059 5 A CA -0.718 51.286 52.037 -0.054 0.000 0.710 5 A CB 2.047 21.017 19.000 -0.051 0.000 1.288 5 A HN 0.477 nan 8.150 nan 0.000 0.408 6 V N 0.932 120.758 119.914 -0.147 0.000 2.350 6 V HA 0.443 4.563 4.120 0.000 0.000 0.276 6 V C -0.372 175.603 176.094 -0.198 0.000 1.028 6 V CA -0.398 61.780 62.300 -0.202 0.000 0.860 6 V CB 0.722 32.295 31.823 -0.417 0.000 0.990 6 V HN 0.970 nan 8.190 nan 0.000 0.453 7 C N 6.975 126.203 119.300 -0.120 0.000 2.441 7 C HA 0.808 5.268 4.460 0.000 0.000 0.318 7 C C -0.684 174.270 174.990 -0.060 0.000 1.222 7 C CA -0.593 58.373 59.018 -0.086 0.000 1.474 7 C CB 0.630 28.335 27.740 -0.059 0.000 2.125 7 C HN 0.871 nan 8.230 nan 0.000 0.479 8 L N 5.689 126.885 121.223 -0.045 0.000 2.372 8 L HA 0.661 5.001 4.340 0.000 0.000 0.274 8 L C -0.858 176.010 176.870 -0.003 0.000 0.988 8 L CA -0.268 54.561 54.840 -0.018 0.000 0.833 8 L CB 1.600 43.654 42.059 -0.009 0.000 1.236 8 L HN 0.598 nan 8.230 nan 0.000 0.410 9 L N 4.117 125.338 121.223 -0.003 0.000 2.372 9 L HA 0.652 4.992 4.340 0.000 0.000 0.274 9 L C 0.108 176.982 176.870 0.007 0.000 0.988 9 L CA 0.066 54.906 54.840 0.000 0.000 0.833 9 L CB 1.913 43.959 42.059 -0.021 0.000 1.236 9 L HN 0.634 nan 8.230 nan 0.000 0.410 10 T N 0.960 115.526 114.554 0.019 0.000 2.918 10 T HA 0.618 4.968 4.350 0.000 0.000 0.283 10 T C 0.803 175.515 174.700 0.021 0.000 1.001 10 T CA -0.137 61.974 62.100 0.018 0.000 1.041 10 T CB 1.353 70.234 68.868 0.022 0.000 1.028 10 T HN 1.606 nan 8.240 nan 0.000 0.511 11 G N 0.253 109.062 108.800 0.015 0.000 2.314 11 G HA2 -0.007 3.953 3.960 0.000 0.000 0.292 11 G HA3 -0.007 3.953 3.960 0.000 0.000 0.292 11 G C 0.718 175.626 174.900 0.012 0.000 1.059 11 G CA 0.057 45.168 45.100 0.018 0.000 0.982 11 G HN 1.456 nan 8.290 nan 0.000 0.505 12 A N -0.267 122.552 122.820 -0.002 0.000 2.178 12 A HA 0.416 4.736 4.320 0.000 0.000 0.211 12 A C 2.478 180.051 177.584 -0.019 0.000 1.157 12 A CA 1.748 53.775 52.037 -0.018 0.000 0.780 12 A CB -0.278 18.709 19.000 -0.021 0.000 0.828 12 A HN 1.657 nan 8.150 nan 0.000 0.476 13 S N -0.491 115.203 115.700 -0.010 0.000 2.387 13 S HA 0.095 4.565 4.470 0.000 0.000 0.226 13 S C 1.052 175.645 174.600 -0.011 0.000 1.026 13 S CA 0.304 58.498 58.200 -0.012 0.000 0.972 13 S CB -0.000 63.195 63.200 -0.009 0.000 0.814 13 S HN 0.540 nan 8.310 nan 0.000 0.477 14 R N -0.737 119.760 120.500 -0.005 0.000 2.855 14 R HA 0.576 4.916 4.340 0.000 0.000 0.266 14 R C 0.830 177.138 176.300 0.015 0.000 1.034 14 R CA -0.365 55.735 56.100 -0.000 0.000 0.944 14 R CB 1.095 31.395 30.300 -0.001 0.000 1.219 14 R HN 0.325 nan 8.270 nan 0.000 0.474 15 G N 1.262 110.074 108.800 0.021 0.000 2.596 15 G HA2 -0.421 3.539 3.960 0.000 0.000 0.295 15 G HA3 -0.421 3.539 3.960 0.000 0.000 0.295 15 G C 0.440 175.396 174.900 0.094 0.000 1.240 15 G CA 0.889 46.023 45.100 0.057 0.000 0.985 15 G HN 0.555 nan 8.290 nan 0.000 0.555 16 F N 2.696 122.633 119.950 -0.021 0.000 2.095 16 F HA 0.049 4.576 4.527 0.000 0.000 0.298 16 F C 2.783 178.578 175.800 -0.009 0.000 1.104 16 F CA 2.993 60.984 58.000 -0.015 0.000 1.232 16 F CB -0.825 38.172 39.000 -0.006 0.000 0.987 16 F HN 0.578 nan 8.300 nan 0.000 0.475 17 G N -0.574 108.220 108.800 -0.010 0.000 2.422 17 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 17 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 17 G C 1.709 176.533 174.900 -0.127 0.000 1.146 17 G CA 0.856 45.894 45.100 -0.103 0.000 0.769 17 G HN 0.283 nan 8.290 nan 0.000 0.547 18 R N 0.386 120.839 120.500 -0.078 0.000 2.092 18 R HA 0.007 4.347 4.340 0.000 0.000 0.231 18 R C 2.519 178.760 176.300 -0.099 0.000 1.119 18 R CA 1.999 58.057 56.100 -0.070 0.000 0.970 18 R CB -1.020 29.258 30.300 -0.037 0.000 0.864 18 R HN 0.271 nan 8.270 nan 0.000 0.440 19 T N 0.846 115.320 114.554 -0.134 0.000 2.942 19 T HA -0.032 4.318 4.350 0.000 0.000 0.265 19 T C 1.460 176.032 174.700 -0.212 0.000 1.062 19 T CA 1.015 63.028 62.100 -0.145 0.000 1.139 19 T CB -0.173 68.624 68.868 -0.118 0.000 0.883 19 T HN 0.117 nan 8.240 nan 0.000 0.468 20 L N 1.645 122.661 121.223 -0.345 0.000 2.072 20 L HA 0.202 4.542 4.340 0.000 0.000 0.205 20 L C 2.620 179.373 176.870 -0.195 0.000 1.079 20 L CA 1.666 56.293 54.840 -0.355 0.000 0.752 20 L CB -1.139 40.593 42.059 -0.546 0.000 0.906 20 L HN 0.200 nan 8.230 nan 0.000 0.436 21 A N 0.443 123.170 122.820 -0.154 0.000 1.881 21 A HA -0.213 4.107 4.320 0.000 0.000 0.219 21 A C 0.084 177.622 177.584 -0.077 0.000 1.215 21 A CA 2.524 54.503 52.037 -0.098 0.000 0.648 21 A CB -2.274 16.681 19.000 -0.075 0.000 0.832 21 A HN 0.465 nan 8.150 nan 0.000 0.455 22 P HA -0.086 nan 4.420 nan 0.000 0.216 22 P C 1.520 178.791 177.300 -0.048 0.000 1.153 22 P CA 0.837 63.904 63.100 -0.054 0.000 0.848 22 P CB -0.187 31.482 31.700 -0.052 0.000 0.787 23 L N -1.546 119.642 121.223 -0.059 0.000 2.046 23 L HA -0.178 4.162 4.340 0.000 0.000 0.208 23 L C 2.404 179.250 176.870 -0.041 0.000 1.077 23 L CA 1.083 55.897 54.840 -0.044 0.000 0.747 23 L CB -1.058 40.967 42.059 -0.057 0.000 0.896 23 L HN 0.006 nan 8.230 nan 0.000 0.432 24 L N 0.250 121.436 121.223 -0.061 0.000 2.005 24 L HA -0.131 4.209 4.340 0.000 0.000 0.207 24 L C 2.709 179.557 176.870 -0.037 0.000 1.072 24 L CA 2.043 56.851 54.840 -0.052 0.000 0.744 24 L CB -0.857 41.161 42.059 -0.068 0.000 0.895 24 L HN 0.149 nan 8.230 nan 0.000 0.433 25 A N -0.759 122.038 122.820 -0.039 0.000 1.927 25 A HA -0.287 4.033 4.320 0.000 0.000 0.220 25 A C 2.399 179.970 177.584 -0.021 0.000 1.185 25 A CA 2.491 54.510 52.037 -0.030 0.000 0.639 25 A CB -1.283 17.699 19.000 -0.030 0.000 0.820 25 A HN 0.686 nan 8.150 nan 0.000 0.451 26 S N -0.779 114.910 115.700 -0.018 0.000 2.555 26 S HA 0.134 4.604 4.470 0.000 0.000 0.230 26 S C 1.325 175.922 174.600 -0.005 0.000 0.978 26 S CA 0.969 59.164 58.200 -0.008 0.000 0.934 26 S CB -0.368 62.832 63.200 0.000 0.000 0.766 26 S HN 0.452 nan 8.310 nan 0.000 0.533 27 L N 0.543 121.762 121.223 -0.007 0.000 2.607 27 L HA 0.413 4.753 4.340 0.000 0.000 0.228 27 L C -0.074 176.791 176.870 -0.007 0.000 1.123 27 L CA -0.035 54.804 54.840 -0.002 0.000 0.890 27 L CB -0.035 42.026 42.059 0.004 0.000 1.103 27 L HN 0.256 nan 8.230 nan 0.000 0.468 28 L N -0.200 121.015 121.223 -0.013 0.000 2.275 28 L HA 0.305 4.646 4.340 0.000 0.000 0.288 28 L C 0.412 177.273 176.870 -0.014 0.000 1.046 28 L CA -0.243 54.588 54.840 -0.016 0.000 0.805 28 L CB 1.448 43.495 42.059 -0.020 0.000 1.193 28 L HN -0.002 nan 8.230 nan 0.000 0.426 29 S N 3.251 118.943 115.700 -0.014 0.000 2.593 29 S HA 0.253 4.723 4.470 0.000 0.000 0.269 29 S C -2.248 172.345 174.600 -0.011 0.000 1.334 29 S CA -0.997 57.195 58.200 -0.013 0.000 1.015 29 S CB 0.415 63.608 63.200 -0.012 0.000 0.912 29 S HN 0.417 nan 8.310 nan 0.000 0.541 30 P HA 0.098 nan 4.420 nan 0.000 0.263 30 P C 0.883 178.180 177.300 -0.004 0.000 1.168 30 P CA 1.316 64.411 63.100 -0.007 0.000 0.759 30 P CB -0.031 31.664 31.700 -0.007 0.000 0.782 31 G N 1.319 110.118 108.800 -0.002 0.000 2.175 31 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 31 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 31 G C 0.464 175.365 174.900 0.002 0.000 0.982 31 G CA -0.000 45.101 45.100 0.002 0.000 0.641 31 G HN 0.587 nan 8.290 nan 0.000 0.527 32 S N -0.918 114.779 115.700 -0.004 0.000 2.600 32 S HA 0.589 5.059 4.470 0.000 0.000 0.265 32 S C 0.385 174.980 174.600 -0.008 0.000 1.325 32 S CA 0.033 58.227 58.200 -0.010 0.000 1.002 32 S CB 1.983 65.172 63.200 -0.017 0.000 0.921 32 S HN 0.798 nan 8.310 nan 0.000 0.554 33 V N 2.759 122.664 119.914 -0.015 0.000 2.487 33 V HA 0.473 4.593 4.120 0.000 0.000 0.298 33 V C -0.898 175.182 176.094 -0.024 0.000 1.028 33 V CA -0.696 61.598 62.300 -0.010 0.000 0.860 33 V CB 1.431 33.259 31.823 0.008 0.000 0.991 33 V HN 0.618 nan 8.190 nan 0.000 0.427 34 L N 6.634 127.847 121.223 -0.017 0.000 2.319 34 L HA 0.693 5.033 4.340 0.000 0.000 0.281 34 L C -0.535 176.327 176.870 -0.013 0.000 1.005 34 L CA -0.099 54.728 54.840 -0.022 0.000 0.828 34 L CB 1.774 43.819 42.059 -0.024 0.000 1.227 34 L HN 0.448 nan 8.230 nan 0.000 0.415 35 V N 6.626 126.532 119.914 -0.012 0.000 2.394 35 V HA 0.465 4.585 4.120 0.000 0.000 0.282 35 V C -0.001 176.091 176.094 -0.004 0.000 1.031 35 V CA -0.474 61.826 62.300 -0.001 0.000 0.881 35 V CB 1.349 33.178 31.823 0.010 0.000 0.982 35 V HN 0.592 nan 8.190 nan 0.000 0.451 36 L N 4.045 125.266 121.223 -0.003 0.000 2.341 36 L HA 0.684 5.024 4.340 0.000 0.000 0.278 36 L C -0.005 176.864 176.870 -0.001 0.000 1.005 36 L CA -0.035 54.801 54.840 -0.006 0.000 0.818 36 L CB 1.995 44.046 42.059 -0.012 0.000 1.259 36 L HN 0.639 nan 8.230 nan 0.000 0.418 37 S N 1.609 117.309 115.700 0.001 0.000 2.548 37 S HA 0.980 5.451 4.470 0.000 0.000 0.286 37 S C -0.983 173.617 174.600 0.001 0.000 1.098 37 S CA -0.067 58.135 58.200 0.004 0.000 0.930 37 S CB 2.008 65.214 63.200 0.009 0.000 1.070 37 S HN 0.840 nan 8.310 nan 0.000 0.480 38 A N 2.685 125.506 122.820 0.000 0.000 2.452 38 A HA 0.496 4.816 4.320 0.000 0.000 0.294 38 A C 0.001 177.583 177.584 -0.003 0.000 1.010 38 A CA -0.618 51.417 52.037 -0.002 0.000 0.613 38 A CB 0.251 19.249 19.000 -0.004 0.000 1.363 38 A HN 0.732 nan 8.150 nan 0.000 0.463 39 R N 0.082 120.578 120.500 -0.006 0.000 2.093 39 R HA 0.004 4.344 4.340 0.000 0.000 0.224 39 R C 0.455 176.751 176.300 -0.006 0.000 1.101 39 R CA 0.906 57.003 56.100 -0.006 0.000 0.979 39 R CB -0.018 30.277 30.300 -0.008 0.000 0.877 39 R HN 0.614 nan 8.270 nan 0.000 0.441 40 N N 1.716 120.412 118.700 -0.007 0.000 2.402 40 N HA -0.075 4.665 4.740 0.000 0.000 0.259 40 N C -0.083 175.422 175.510 -0.007 0.000 1.167 40 N CA 0.303 53.348 53.050 -0.007 0.000 0.949 40 N CB 1.037 39.519 38.487 -0.009 0.000 1.212 40 N HN 0.035 nan 8.380 nan 0.000 0.493 41 D N 3.230 123.626 120.400 -0.006 0.000 2.117 41 D HA -0.153 4.487 4.640 0.000 0.000 0.198 41 D C 1.697 177.993 176.300 -0.007 0.000 0.982 41 D CA 1.899 55.896 54.000 -0.005 0.000 0.828 41 D CB 0.328 41.126 40.800 -0.004 0.000 0.967 41 D HN 0.696 nan 8.370 nan 0.000 0.464 42 E N 0.394 120.590 120.200 -0.007 0.000 2.085 42 E HA -0.130 4.221 4.350 0.000 0.000 0.194 42 E C 2.154 178.748 176.600 -0.009 0.000 0.994 42 E CA 1.893 58.288 56.400 -0.008 0.000 0.801 42 E CB -1.197 28.498 29.700 -0.008 0.000 0.743 42 E HN 0.421 nan 8.360 nan 0.000 0.453 43 A N 0.172 122.986 122.820 -0.010 0.000 1.930 43 A HA 0.094 4.414 4.320 0.000 0.000 0.217 43 A C 2.513 180.089 177.584 -0.013 0.000 1.175 43 A CA 1.412 53.442 52.037 -0.012 0.000 0.627 43 A CB -0.311 18.682 19.000 -0.012 0.000 0.815 43 A HN 0.465 nan 8.150 nan 0.000 0.443 44 L N -1.003 120.213 121.223 -0.011 0.000 2.056 44 L HA -0.203 4.137 4.340 0.000 0.000 0.207 44 L C 3.346 180.209 176.870 -0.011 0.000 1.078 44 L CA 1.381 56.215 54.840 -0.011 0.000 0.749 44 L CB -0.713 41.341 42.059 -0.008 0.000 0.901 44 L HN 0.532 nan 8.230 nan 0.000 0.433 45 R N 0.068 120.562 120.500 -0.010 0.000 2.081 45 R HA -0.202 4.138 4.340 0.000 0.000 0.235 45 R C 1.969 178.262 176.300 -0.011 0.000 1.131 45 R CA 1.785 57.879 56.100 -0.009 0.000 0.960 45 R CB -1.310 28.985 30.300 -0.008 0.000 0.856 45 R HN 0.492 nan 8.270 nan 0.000 0.436 46 Q N -0.487 119.306 119.800 -0.013 0.000 2.167 46 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 46 Q C 2.163 178.152 176.000 -0.017 0.000 0.970 46 Q CA 1.582 57.377 55.803 -0.014 0.000 0.855 46 Q CB -0.085 28.644 28.738 -0.014 0.000 0.911 46 Q HN 0.493 nan 8.270 nan 0.000 0.438 47 L N 0.911 122.123 121.223 -0.018 0.000 2.044 47 L HA -0.123 4.217 4.340 0.000 0.000 0.205 47 L C 2.146 179.003 176.870 -0.022 0.000 1.075 47 L CA 2.068 56.894 54.840 -0.023 0.000 0.747 47 L CB -0.630 41.414 42.059 -0.025 0.000 0.903 47 L HN 0.238 nan 8.230 nan 0.000 0.435 48 E N -0.360 119.830 120.200 -0.018 0.000 2.097 48 E HA -0.284 4.066 4.350 0.000 0.000 0.196 48 E C 2.051 178.642 176.600 -0.016 0.000 1.000 48 E CA 1.374 57.765 56.400 -0.016 0.000 0.804 48 E CB -0.197 29.496 29.700 -0.012 0.000 0.740 48 E HN 0.628 nan 8.360 nan 0.000 0.454 49 A N 0.686 123.497 122.820 -0.015 0.000 1.933 49 A HA -0.208 4.112 4.320 0.000 0.000 0.218 49 A C 2.198 179.771 177.584 -0.018 0.000 1.175 49 A CA 2.137 54.165 52.037 -0.015 0.000 0.628 49 A CB -1.120 17.872 19.000 -0.014 0.000 0.814 49 A HN 0.507 nan 8.150 nan 0.000 0.444 50 E N -0.305 119.882 120.200 -0.021 0.000 2.515 50 E HA 0.320 4.670 4.350 0.000 0.000 0.201 50 E C 0.775 177.359 176.600 -0.026 0.000 1.071 50 E CA 0.814 57.198 56.400 -0.025 0.000 0.880 50 E CB -0.713 28.970 29.700 -0.028 0.000 0.828 50 E HN 0.695 nan 8.360 nan 0.000 0.540 59 R N 3.701 124.200 120.500 -0.002 0.000 2.215 59 R HA 0.770 5.110 4.340 0.000 0.000 0.337 59 R C -1.222 175.078 176.300 -0.000 0.000 1.010 59 R CA -0.377 55.724 56.100 0.001 0.000 0.871 59 R CB 0.986 31.291 30.300 0.008 0.000 1.134 59 R HN 0.463 nan 8.270 nan 0.000 0.477 60 V N 5.433 125.346 119.914 -0.002 0.000 2.407 60 V HA 0.293 4.413 4.120 0.000 0.000 0.278 60 V C -0.203 175.891 176.094 0.001 0.000 1.037 60 V CA -0.679 61.619 62.300 -0.003 0.000 0.900 60 V CB 1.662 33.481 31.823 -0.007 0.000 0.983 60 V HN 0.413 nan 8.190 nan 0.000 0.459 61 V N 6.319 126.235 119.914 0.004 0.000 2.357 61 V HA 0.458 4.579 4.120 0.000 0.000 0.284 61 V C 0.237 176.334 176.094 0.005 0.000 1.018 61 V CA -0.756 61.548 62.300 0.008 0.000 0.841 61 V CB 1.484 33.318 31.823 0.017 0.000 0.991 61 V HN 0.783 nan 8.190 nan 0.000 0.437 62 R N 3.355 123.858 120.500 0.004 0.000 2.254 62 R HA 0.620 4.960 4.340 0.000 0.000 0.318 62 R C -1.114 175.189 176.300 0.005 0.000 1.031 62 R CA -0.432 55.669 56.100 0.002 0.000 0.905 62 R CB 1.733 32.033 30.300 -0.001 0.000 1.050 62 R HN 0.528 nan 8.270 nan 0.000 0.456 63 V N 5.605 125.523 119.914 0.006 0.000 2.327 63 V HA 0.224 4.344 4.120 0.000 0.000 0.272 63 V C -2.157 173.940 176.094 0.006 0.000 1.019 63 V CA -1.878 60.427 62.300 0.008 0.000 0.814 63 V CB 1.250 33.081 31.823 0.014 0.000 1.040 63 V HN 0.691 nan 8.190 nan 0.000 0.440 64 P HA 0.539 nan 4.420 nan 0.000 0.281 64 P C -0.554 176.748 177.300 0.002 0.000 1.286 64 P CA 0.230 63.331 63.100 0.001 0.000 0.772 64 P CB 1.491 33.191 31.700 -0.000 0.000 0.862 65 A N 2.795 125.616 122.820 0.002 0.000 2.540 65 A HA 0.406 4.726 4.320 0.000 0.000 0.297 65 A C -1.254 176.330 177.584 -0.001 0.000 1.056 65 A CA -0.598 51.440 52.037 0.002 0.000 0.700 65 A CB 1.157 20.160 19.000 0.006 0.000 1.280 65 A HN 0.399 nan 8.150 nan 0.000 0.398 66 D N 2.589 122.988 120.400 -0.002 0.000 2.365 66 D HA 0.337 4.977 4.640 0.000 0.000 0.237 66 D C 0.703 177.000 176.300 -0.005 0.000 1.190 66 D CA -0.191 53.805 54.000 -0.006 0.000 0.867 66 D CB 0.578 41.373 40.800 -0.007 0.000 1.050 66 D HN 0.436 nan 8.370 nan 0.000 0.491 67 L N 2.853 124.071 121.223 -0.008 0.000 2.552 67 L HA 0.125 4.465 4.340 0.000 0.000 0.227 67 L C 2.219 179.082 176.870 -0.012 0.000 1.146 67 L CA 0.407 55.243 54.840 -0.006 0.000 0.858 67 L CB 0.113 42.168 42.059 -0.007 0.000 0.969 67 L HN 0.447 nan 8.230 nan 0.000 0.451 68 G N -0.067 108.721 108.800 -0.019 0.000 2.623 68 G HA2 0.210 4.170 3.960 0.000 0.000 0.214 68 G HA3 0.210 4.170 3.960 0.000 0.000 0.214 68 G C 0.635 175.531 174.900 -0.007 0.000 1.138 68 G CA 0.525 45.611 45.100 -0.023 0.000 0.794 68 G HN 0.363 nan 8.290 nan 0.000 0.535 69 A N -0.410 122.409 122.820 -0.002 0.000 2.311 69 A HA 0.663 4.984 4.320 0.000 0.000 0.334 69 A C 1.116 178.705 177.584 0.009 0.000 1.139 69 A CA -0.410 51.629 52.037 0.004 0.000 0.830 69 A CB 1.198 20.199 19.000 0.002 0.000 1.234 69 A HN -0.016 nan 8.150 nan 0.000 0.483 70 E N 0.944 121.151 120.200 0.012 0.000 2.038 70 E HA -0.217 4.133 4.350 0.000 0.000 0.195 70 E C 2.326 178.933 176.600 0.012 0.000 1.000 70 E CA 1.842 58.250 56.400 0.014 0.000 0.803 70 E CB -0.584 29.125 29.700 0.015 0.000 0.750 70 E HN 0.770 nan 8.360 nan 0.000 0.448 71 A N 0.897 123.722 122.820 0.009 0.000 1.908 71 A HA -0.129 4.191 4.320 0.000 0.000 0.218 71 A C 2.488 180.077 177.584 0.008 0.000 1.181 71 A CA 2.193 54.235 52.037 0.008 0.000 0.627 71 A CB -1.107 17.897 19.000 0.006 0.000 0.818 71 A HN 0.355 nan 8.150 nan 0.000 0.445 72 G N -0.349 108.455 108.800 0.007 0.000 2.418 72 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 72 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 72 G C 1.491 176.397 174.900 0.010 0.000 1.158 72 G CA 1.181 46.285 45.100 0.006 0.000 0.771 72 G HN 0.501 nan 8.290 nan 0.000 0.545 73 L N 0.257 121.487 121.223 0.012 0.000 2.046 73 L HA -0.025 4.315 4.340 0.000 0.000 0.208 73 L C 2.737 179.619 176.870 0.019 0.000 1.077 73 L CA 1.794 56.644 54.840 0.016 0.000 0.747 73 L CB -0.484 41.587 42.059 0.019 0.000 0.896 73 L HN 0.114 nan 8.230 nan 0.000 0.432 74 Q N -0.480 119.330 119.800 0.017 0.000 2.170 74 Q HA -0.233 4.107 4.340 0.000 0.000 0.203 74 Q C 2.247 178.257 176.000 0.016 0.000 0.976 74 Q CA 1.545 57.358 55.803 0.017 0.000 0.858 74 Q CB -0.359 28.387 28.738 0.014 0.000 0.907 74 Q HN 0.671 nan 8.270 nan 0.000 0.433 75 Q N -0.102 119.707 119.800 0.014 0.000 2.096 75 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 75 Q C 2.006 178.016 176.000 0.018 0.000 0.982 75 Q CA 1.103 56.914 55.803 0.014 0.000 0.850 75 Q CB -0.094 28.650 28.738 0.011 0.000 0.901 75 Q HN 0.209 nan 8.270 nan 0.000 0.422 76 L N 0.110 121.346 121.223 0.020 0.000 2.044 76 L HA -0.109 4.231 4.340 0.000 0.000 0.205 76 L C 1.838 178.728 176.870 0.034 0.000 1.075 76 L CA 1.506 56.362 54.840 0.026 0.000 0.747 76 L CB -0.386 41.689 42.059 0.026 0.000 0.903 76 L HN 0.229 nan 8.230 nan 0.000 0.435 77 L N -0.787 120.456 121.223 0.032 0.000 2.083 77 L HA -0.139 4.201 4.340 0.000 0.000 0.209 77 L C 2.483 179.371 176.870 0.031 0.000 1.083 77 L CA 1.263 56.124 54.840 0.036 0.000 0.752 77 L CB -1.448 40.630 42.059 0.031 0.000 0.899 77 L HN 0.465 nan 8.230 nan 0.000 0.433 78 G N -0.349 108.465 108.800 0.024 0.000 2.402 78 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 78 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 78 G C 1.768 176.682 174.900 0.022 0.000 1.162 78 G CA 0.711 45.822 45.100 0.019 0.000 0.777 78 G HN 0.459 nan 8.290 nan 0.000 0.539 79 A N 0.394 123.231 122.820 0.027 0.000 2.019 79 A HA 0.101 4.421 4.320 0.000 0.000 0.219 79 A C 2.386 179.998 177.584 0.048 0.000 1.164 79 A CA 1.080 53.136 52.037 0.033 0.000 0.644 79 A CB -0.312 18.707 19.000 0.032 0.000 0.805 79 A HN 0.380 nan 8.150 nan 0.000 0.449 80 L N -0.868 120.390 121.223 0.058 0.000 1.994 80 L HA -0.240 4.100 4.340 0.000 0.000 0.208 80 L C 3.055 179.955 176.870 0.049 0.000 1.071 80 L CA 1.666 56.558 54.840 0.086 0.000 0.745 80 L CB -0.485 41.631 42.059 0.094 0.000 0.892 80 L HN 0.335 nan 8.230 nan 0.000 0.431 81 R N -0.294 120.215 120.500 0.015 0.000 2.159 81 R HA -0.132 4.208 4.340 0.000 0.000 0.237 81 R C 1.975 178.267 176.300 -0.014 0.000 1.131 81 R CA 1.305 57.395 56.100 -0.017 0.000 0.982 81 R CB -1.497 28.794 30.300 -0.014 0.000 0.868 81 R HN 0.750 nan 8.270 nan 0.000 0.453 82 E N -0.469 119.736 120.200 0.009 0.000 2.603 82 E HA 0.576 4.926 4.350 0.000 0.000 0.211 82 E C 0.573 177.191 176.600 0.029 0.000 0.995 82 E CA 0.530 56.937 56.400 0.012 0.000 0.990 82 E CB -0.198 29.508 29.700 0.010 0.000 1.036 82 E HN 0.597 nan 8.360 nan 0.000 0.475 83 L N 1.101 122.356 121.223 0.052 0.000 2.426 83 L HA 0.699 5.039 4.340 0.000 0.000 0.271 83 L C -1.964 174.959 176.870 0.089 0.000 1.169 83 L CA -1.612 53.278 54.840 0.082 0.000 0.836 83 L CB -0.119 42.020 42.059 0.134 0.000 1.112 83 L HN 0.166 nan 8.230 nan 0.000 0.465 84 P HA 0.594 nan 4.420 nan 0.000 0.280 84 P C -0.138 177.232 177.300 0.116 0.000 1.244 84 P CA -0.068 63.076 63.100 0.072 0.000 0.784 84 P CB 0.453 32.182 31.700 0.049 0.000 0.913 85 R N 3.307 123.873 120.500 0.110 0.000 2.357 85 R HA 0.579 4.919 4.340 0.000 0.000 0.296 85 R C -2.361 173.993 176.300 0.091 0.000 1.052 85 R CA -1.360 54.830 56.100 0.150 0.000 0.988 85 R CB -1.277 29.099 30.300 0.126 0.000 1.025 85 R HN 0.480 nan 8.270 nan 0.000 0.469 86 P HA 0.440 nan 4.420 nan 0.000 0.282 86 P C -0.583 176.745 177.300 0.047 0.000 1.259 86 P CA -0.712 62.418 63.100 0.050 0.000 0.826 86 P CB 0.825 32.545 31.700 0.034 0.000 1.064 87 K N 0.377 120.796 120.400 0.031 0.000 2.349 87 K HA 0.494 4.814 4.320 0.000 0.000 0.288 87 K C 0.909 177.524 176.600 0.024 0.000 1.058 87 K CA 0.009 56.312 56.287 0.026 0.000 0.953 87 K CB -1.136 31.374 32.500 0.018 0.000 0.997 87 K HN 1.032 nan 8.250 nan 0.000 0.477 88 G N 1.777 110.593 108.800 0.027 0.000 2.353 88 G HA2 -0.092 3.868 3.960 0.000 0.000 0.294 88 G HA3 -0.092 3.868 3.960 0.000 0.000 0.294 88 G C -0.034 174.881 174.900 0.024 0.000 1.077 88 G CA 0.046 45.160 45.100 0.023 0.000 1.098 88 G HN 1.228 nan 8.290 nan 0.000 0.511 89 L N -0.386 120.859 121.223 0.036 0.000 2.525 89 L HA 0.300 4.640 4.340 0.000 0.000 0.278 89 L C 1.471 178.351 176.870 0.016 0.000 1.218 89 L CA 1.090 55.947 54.840 0.029 0.000 0.878 89 L CB 0.686 42.776 42.059 0.052 0.000 1.127 89 L HN 0.522 nan 8.230 nan 0.000 0.492 90 Q N 2.608 122.410 119.800 0.003 0.000 2.392 90 Q HA 0.183 4.523 4.340 0.000 0.000 0.219 90 Q C -0.105 175.890 176.000 -0.008 0.000 0.895 90 Q CA 0.169 55.971 55.803 -0.000 0.000 0.929 90 Q CB 0.684 29.421 28.738 -0.001 0.000 1.077 90 Q HN 0.525 nan 8.270 nan 0.000 0.532 91 R N 0.628 121.114 120.500 -0.023 0.000 2.515 91 R HA 0.400 4.740 4.340 0.000 0.000 0.278 91 R C -2.331 173.920 176.300 -0.082 0.000 1.107 91 R CA -0.493 55.585 56.100 -0.037 0.000 0.945 91 R CB 1.195 31.479 30.300 -0.026 0.000 1.219 91 R HN 0.016 nan 8.270 nan 0.000 0.434 92 L N 4.848 126.014 121.223 -0.096 0.000 2.313 92 L HA 0.691 5.031 4.340 0.000 0.000 0.283 92 L C -1.842 174.963 176.870 -0.108 0.000 1.013 92 L CA -0.770 53.963 54.840 -0.179 0.000 0.816 92 L CB 1.600 43.523 42.059 -0.227 0.000 1.236 92 L HN 0.722 nan 8.230 nan 0.000 0.419 93 L N 6.195 127.351 121.223 -0.111 0.000 2.406 93 L HA 0.597 4.937 4.340 0.000 0.000 0.270 93 L C -1.784 175.062 176.870 -0.039 0.000 0.982 93 L CA -0.451 54.360 54.840 -0.048 0.000 0.843 93 L CB 1.657 43.697 42.059 -0.032 0.000 1.225 93 L HN 0.681 nan 8.230 nan 0.000 0.412 94 L N 6.614 127.838 121.223 0.002 0.000 2.298 94 L HA 0.648 4.988 4.340 0.000 0.000 0.284 94 L C -1.157 175.758 176.870 0.076 0.000 1.013 94 L CA 0.007 54.868 54.840 0.035 0.000 0.824 94 L CB 1.124 43.218 42.059 0.059 0.000 1.221 94 L HN 0.564 nan 8.230 nan 0.000 0.418 95 I N 5.370 125.975 120.570 0.059 0.000 2.359 95 I HA 0.312 4.482 4.170 0.000 0.000 0.284 95 I C -0.183 175.979 176.117 0.074 0.000 1.018 95 I CA -0.399 60.945 61.300 0.074 0.000 1.173 95 I CB 0.727 38.759 38.000 0.053 0.000 1.326 95 I HN 0.544 nan 8.210 nan 0.000 0.462 96 N N 5.446 124.193 118.700 0.079 0.000 2.466 96 N HA 0.015 4.756 4.740 0.000 0.000 0.263 96 N C 0.506 176.033 175.510 0.028 0.000 1.178 96 N CA 0.200 53.274 53.050 0.039 0.000 0.983 96 N CB 0.680 39.165 38.487 -0.003 0.000 1.331 96 N HN 0.610 nan 8.380 nan 0.000 0.500 97 N N 1.680 120.413 118.700 0.054 0.000 2.510 97 N HA 0.037 4.777 4.740 0.000 0.000 0.186 97 N C 0.190 175.735 175.510 0.057 0.000 1.051 97 N CA -0.103 53.000 53.050 0.089 0.000 0.877 97 N CB 0.208 38.778 38.487 0.137 0.000 1.183 97 N HN 0.403 nan 8.380 nan 0.000 0.443 98 A N -0.232 122.607 122.820 0.032 0.000 2.565 98 A HA 0.499 4.819 4.320 0.000 0.000 0.237 98 A C 0.608 178.189 177.584 -0.006 0.000 1.053 98 A CA 0.787 52.832 52.037 0.013 0.000 0.755 98 A CB -0.630 18.370 19.000 0.001 0.000 0.980 98 A HN 0.507 nan 8.150 nan 0.000 0.506 99 G N 0.106 108.903 108.800 -0.005 0.000 2.523 99 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 99 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 99 G C -0.788 174.110 174.900 -0.003 0.000 1.450 99 G CA 0.192 45.283 45.100 -0.015 0.000 0.790 99 G HN 1.809 nan 8.290 nan 0.000 0.496 100 S N -0.846 114.856 115.700 0.003 0.000 2.569 100 S HA 0.575 5.045 4.470 0.000 0.000 0.280 100 S C 0.399 175.126 174.600 0.212 0.000 1.111 100 S CA -0.619 57.609 58.200 0.047 0.000 0.887 100 S CB 1.998 65.201 63.200 0.005 0.000 1.095 100 S HN 1.078 nan 8.310 nan 0.000 0.476 101 L N 2.500 123.744 121.223 0.035 0.000 2.179 101 L HA 0.453 4.793 4.340 0.000 0.000 0.208 101 L C 1.201 178.055 176.870 -0.027 0.000 1.096 101 L CA 2.307 57.046 54.840 -0.168 0.000 0.779 101 L CB -1.077 40.694 42.059 -0.479 0.000 0.922 101 L HN 1.449 nan 8.230 nan 0.000 0.443 102 G N -0.520 108.321 108.800 0.068 0.000 2.795 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.664 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.664 102 G C -0.762 174.048 174.900 -0.149 0.000 1.381 102 G CA -0.172 44.893 45.100 -0.057 0.000 0.853 102 G HN 0.228 nan 8.290 nan 0.000 0.545 103 D N 0.451 120.761 120.400 -0.150 0.000 2.383 103 D HA 0.300 4.940 4.640 0.000 0.000 0.245 103 D C 1.793 178.023 176.300 -0.117 0.000 1.263 103 D CA 0.463 54.391 54.000 -0.119 0.000 0.936 103 D CB 0.616 41.359 40.800 -0.095 0.000 1.053 103 D HN 1.135 nan 8.370 nan 0.000 0.507 104 V N 1.752 121.595 119.914 -0.117 0.000 3.646 104 V HA 0.034 4.154 4.120 0.000 0.000 0.277 104 V C 1.562 177.674 176.094 0.030 0.000 1.274 104 V CA 0.733 63.003 62.300 -0.049 0.000 1.164 104 V CB -0.487 31.250 31.823 -0.144 0.000 0.926 104 V HN 0.445 nan 8.190 nan 0.000 0.442 105 S N 0.264 115.962 115.700 -0.003 0.000 2.558 105 S HA 0.143 4.613 4.470 0.000 0.000 0.217 105 S C 0.808 175.418 174.600 0.017 0.000 0.975 105 S CA -0.191 58.017 58.200 0.013 0.000 0.912 105 S CB -0.332 62.864 63.200 -0.006 0.000 0.776 105 S HN 0.879 nan 8.310 nan 0.000 0.526 106 K N 0.819 121.225 120.400 0.010 0.000 2.221 106 K HA 0.676 4.996 4.320 0.000 0.000 0.258 106 K C 0.382 177.005 176.600 0.038 0.000 0.944 106 K CA -0.681 55.613 56.287 0.011 0.000 0.823 106 K CB 1.370 33.858 32.500 -0.020 0.000 1.113 106 K HN 0.047 nan 8.250 nan 0.000 0.431 107 G N 1.270 110.104 108.800 0.057 0.000 2.684 107 G HA2 0.023 3.983 3.960 0.000 0.000 0.255 107 G HA3 0.023 3.983 3.960 0.000 0.000 0.255 107 G C 0.236 175.209 174.900 0.121 0.000 1.219 107 G CA -0.748 44.415 45.100 0.104 0.000 0.901 107 G HN 0.730 nan 8.290 nan 0.000 0.548 108 F N 0.188 120.157 119.950 0.032 0.000 2.120 108 F HA -0.202 4.325 4.527 0.000 0.000 0.300 108 F C 2.664 178.476 175.800 0.019 0.000 1.095 108 F CA 1.896 59.913 58.000 0.029 0.000 1.249 108 F CB -0.013 39.008 39.000 0.035 0.000 0.995 108 F HN 0.095 nan 8.300 nan 0.000 0.480 109 V N 0.121 120.208 119.914 0.288 0.000 2.568 109 V HA -0.298 3.822 4.120 0.000 0.000 0.253 109 V C 1.327 177.451 176.094 0.050 0.000 1.072 109 V CA 2.216 64.625 62.300 0.181 0.000 1.084 109 V CB -0.621 31.287 31.823 0.141 0.000 0.676 109 V HN 0.367 nan 8.190 nan 0.000 0.469 110 D N -0.512 119.893 120.400 0.009 0.000 2.349 110 D HA 0.144 4.784 4.640 0.000 0.000 0.214 110 D C 0.907 177.161 176.300 -0.076 0.000 1.063 110 D CA 0.107 54.093 54.000 -0.024 0.000 0.847 110 D CB 0.277 41.070 40.800 -0.011 0.000 0.933 110 D HN 0.353 nan 8.370 nan 0.000 0.513 111 L N 1.988 123.123 121.223 -0.148 0.000 2.416 111 L HA 0.050 4.391 4.340 0.000 0.000 0.243 111 L C 1.257 178.030 176.870 -0.162 0.000 1.373 111 L CA -0.064 54.654 54.840 -0.202 0.000 1.227 111 L CB -0.297 41.554 42.059 -0.345 0.000 1.428 111 L HN -0.074 nan 8.230 nan 0.000 0.425 112 S N -2.837 112.805 115.700 -0.098 0.000 2.539 112 S HA 0.052 4.522 4.470 0.000 0.000 0.221 112 S C 0.528 175.099 174.600 -0.050 0.000 0.987 112 S CA -0.550 57.613 58.200 -0.062 0.000 0.929 112 S CB 0.183 63.362 63.200 -0.035 0.000 0.832 112 S HN 0.420 nan 8.310 nan 0.000 0.492 113 D N 3.081 123.443 120.400 -0.064 0.000 2.422 113 D HA 0.228 4.868 4.640 0.000 0.000 0.227 113 D C 1.256 177.524 176.300 -0.053 0.000 1.190 113 D CA 0.179 54.148 54.000 -0.052 0.000 0.905 113 D CB 1.394 42.160 40.800 -0.056 0.000 1.034 113 D HN 0.360 nan 8.370 nan 0.000 0.507 114 S N 1.767 117.451 115.700 -0.027 0.000 2.402 114 S HA -0.209 4.261 4.470 0.000 0.000 0.229 114 S C 1.949 176.544 174.600 -0.007 0.000 1.021 114 S CA 1.620 59.815 58.200 -0.008 0.000 0.974 114 S CB -0.468 62.743 63.200 0.017 0.000 0.800 114 S HN 0.557 nan 8.310 nan 0.000 0.484 115 T N -0.519 114.028 114.554 -0.011 0.000 2.857 115 T HA -0.091 4.259 4.350 0.000 0.000 0.266 115 T C 1.976 176.658 174.700 -0.030 0.000 1.048 115 T CA 1.183 63.278 62.100 -0.008 0.000 1.139 115 T CB -0.676 68.190 68.868 -0.004 0.000 0.874 115 T HN 0.486 nan 8.240 nan 0.000 0.455 116 Q N 0.409 120.179 119.800 -0.049 0.000 2.124 116 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 116 Q C 2.367 178.294 176.000 -0.121 0.000 0.977 116 Q CA 1.592 57.353 55.803 -0.071 0.000 0.850 116 Q CB -0.234 28.457 28.738 -0.077 0.000 0.901 116 Q HN 0.534 nan 8.270 nan 0.000 0.429 117 V N 1.692 121.509 119.914 -0.161 0.000 2.358 117 V HA -0.231 3.889 4.120 0.000 0.000 0.246 117 V C 2.003 177.870 176.094 -0.378 0.000 1.047 117 V CA 1.704 63.813 62.300 -0.318 0.000 1.035 117 V CB -0.655 31.032 31.823 -0.227 0.000 0.658 117 V HN 0.402 nan 8.190 nan 0.000 0.452 118 N N 0.976 119.619 118.700 -0.095 0.000 2.149 118 N HA -0.156 4.585 4.740 0.000 0.000 0.188 118 N C 1.639 177.163 175.510 0.025 0.000 1.019 118 N CA 1.441 54.526 53.050 0.060 0.000 0.857 118 N CB -0.533 38.014 38.487 0.100 0.000 0.997 118 N HN 0.475 nan 8.380 nan 0.000 0.426 119 N N 0.297 118.981 118.700 -0.026 0.000 2.166 119 N HA -0.157 4.583 4.740 0.000 0.000 0.186 119 N C 1.661 177.141 175.510 -0.051 0.000 1.019 119 N CA 0.531 53.569 53.050 -0.021 0.000 0.856 119 N CB -0.589 37.884 38.487 -0.023 0.000 0.993 119 N HN 0.399 nan 8.380 nan 0.000 0.426 120 Y N 0.088 120.236 120.300 -0.253 0.000 2.181 120 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 120 Y C 1.900 177.704 175.900 -0.159 0.000 1.146 120 Y CA 1.578 59.496 58.100 -0.304 0.000 1.164 120 Y CB -0.446 37.690 38.460 -0.540 0.000 0.982 120 Y HN 0.088 nan 8.280 nan 0.000 0.515 121 W N -0.353 121.013 121.300 0.109 0.000 2.358 121 W HA -0.158 4.502 4.660 0.000 0.000 0.303 121 W C 2.670 179.162 176.519 -0.044 0.000 1.208 121 W CA 0.677 58.044 57.345 0.036 0.000 1.274 121 W CB -0.678 28.824 29.460 0.070 0.000 1.138 121 W HN 0.088 nan 8.180 nan 0.000 0.515 122 A N 0.672 123.594 122.820 0.170 0.000 1.892 122 A HA -0.246 4.074 4.320 0.000 0.000 0.218 122 A C 1.950 179.540 177.584 0.011 0.000 1.188 122 A CA 2.016 54.101 52.037 0.080 0.000 0.631 122 A CB -1.024 18.008 19.000 0.053 0.000 0.822 122 A HN 0.320 nan 8.150 nan 0.000 0.447 123 L N -0.014 121.169 121.223 -0.065 0.000 2.044 123 L HA -0.045 4.295 4.340 0.000 0.000 0.205 123 L C 1.686 178.479 176.870 -0.129 0.000 1.075 123 L CA 2.242 57.016 54.840 -0.110 0.000 0.747 123 L CB -0.649 41.309 42.059 -0.169 0.000 0.903 123 L HN 0.371 nan 8.230 nan 0.000 0.435 124 N N -1.146 117.427 118.700 -0.212 0.000 2.415 124 N HA 0.044 4.784 4.740 0.000 0.000 0.176 124 N C 1.586 177.074 175.510 -0.036 0.000 1.042 124 N CA 1.089 54.028 53.050 -0.184 0.000 0.902 124 N CB 0.598 38.851 38.487 -0.391 0.000 0.986 124 N HN 0.394 nan 8.380 nan 0.000 0.447 125 L N -0.350 120.897 121.223 0.041 0.000 2.541 125 L HA 0.109 4.449 4.340 0.000 0.000 0.187 125 L C 2.040 178.939 176.870 0.049 0.000 1.098 125 L CA 0.506 55.382 54.840 0.061 0.000 0.846 125 L CB -0.637 41.485 42.059 0.105 0.000 1.151 125 L HN -0.087 nan 8.230 nan 0.000 0.492 126 T N 0.168 114.760 114.554 0.064 0.000 2.708 126 T HA -0.176 4.174 4.350 0.000 0.000 0.266 126 T C 2.078 176.805 174.700 0.045 0.000 1.037 126 T CA 1.878 64.012 62.100 0.055 0.000 1.146 126 T CB -0.244 68.662 68.868 0.064 0.000 0.865 126 T HN 0.457 nan 8.240 nan 0.000 0.435 127 S N 2.804 118.523 115.700 0.032 0.000 2.356 127 S HA -0.208 4.262 4.470 0.000 0.000 0.223 127 S C 2.246 176.870 174.600 0.040 0.000 1.032 127 S CA 1.758 59.975 58.200 0.028 0.000 1.005 127 S CB -0.691 62.516 63.200 0.011 0.000 0.867 127 S HN 0.612 nan 8.310 nan 0.000 0.449 128 M N 1.184 120.804 119.600 0.033 0.000 2.175 128 M HA 0.191 4.671 4.480 0.000 0.000 0.264 128 M C 1.992 178.360 176.300 0.114 0.000 1.063 128 M CA 1.425 56.757 55.300 0.053 0.000 1.119 128 M CB -0.936 31.661 32.600 -0.005 0.000 1.377 128 M HN 0.318 nan 8.290 nan 0.000 0.415 129 L N 0.568 121.852 121.223 0.102 0.000 2.005 129 L HA -0.067 4.274 4.340 0.000 0.000 0.207 129 L C 2.177 179.107 176.870 0.101 0.000 1.072 129 L CA 1.794 56.710 54.840 0.126 0.000 0.744 129 L CB -1.106 41.008 42.059 0.091 0.000 0.895 129 L HN 0.598 nan 8.230 nan 0.000 0.433 130 C N -0.579 118.765 119.300 0.073 0.000 2.429 130 C HA -0.126 4.334 4.460 0.000 0.000 0.277 130 C C 2.813 177.843 174.990 0.067 0.000 1.262 130 C CA 0.819 59.873 59.018 0.060 0.000 1.733 130 C CB -1.120 26.649 27.740 0.047 0.000 2.010 130 C HN 0.627 nan 8.230 nan 0.000 0.483 131 L N 0.484 121.752 121.223 0.074 0.000 1.989 131 L HA -0.209 4.131 4.340 0.000 0.000 0.211 131 L C 2.732 179.659 176.870 0.095 0.000 1.071 131 L CA 2.024 56.912 54.840 0.079 0.000 0.749 131 L CB -0.703 41.403 42.059 0.077 0.000 0.890 131 L HN 0.392 nan 8.230 nan 0.000 0.431 132 T N -0.981 113.646 114.554 0.122 0.000 2.708 132 T HA -0.192 4.158 4.350 0.000 0.000 0.266 132 T C 2.015 176.757 174.700 0.071 0.000 1.037 132 T CA 1.697 63.870 62.100 0.122 0.000 1.146 132 T CB -0.354 68.632 68.868 0.197 0.000 0.865 132 T HN 0.609 nan 8.240 nan 0.000 0.435 133 S N 2.095 117.835 115.700 0.065 0.000 2.382 133 S HA -0.123 4.347 4.470 0.000 0.000 0.228 133 S C 2.277 176.906 174.600 0.047 0.000 1.027 133 S CA 1.505 59.731 58.200 0.042 0.000 0.991 133 S CB -0.635 62.589 63.200 0.039 0.000 0.823 133 S HN 0.609 nan 8.310 nan 0.000 0.469 134 S N 0.729 116.464 115.700 0.058 0.000 2.470 134 S HA 0.155 4.625 4.470 0.000 0.000 0.225 134 S C 1.736 176.389 174.600 0.088 0.000 1.006 134 S CA 0.502 58.737 58.200 0.057 0.000 0.934 134 S CB -0.563 62.666 63.200 0.048 0.000 0.778 134 S HN 0.336 nan 8.310 nan 0.000 0.517 135 V N 2.076 122.059 119.914 0.116 0.000 2.358 135 V HA -0.028 4.092 4.120 0.000 0.000 0.246 135 V C 2.406 178.631 176.094 0.218 0.000 1.047 135 V CA 1.571 63.985 62.300 0.190 0.000 1.035 135 V CB -0.664 31.242 31.823 0.139 0.000 0.658 135 V HN 0.489 nan 8.190 nan 0.000 0.452 136 L N -0.318 120.977 121.223 0.121 0.000 2.217 136 L HA -0.111 4.229 4.340 0.000 0.000 0.211 136 L C 2.685 179.603 176.870 0.080 0.000 1.107 136 L CA 1.192 56.090 54.840 0.096 0.000 0.783 136 L CB -0.545 41.536 42.059 0.035 0.000 0.919 136 L HN 0.218 nan 8.230 nan 0.000 0.442 137 K N 0.123 120.558 120.400 0.058 0.000 2.116 137 K HA 0.052 4.372 4.320 0.000 0.000 0.203 137 K C 2.143 178.738 176.600 -0.009 0.000 1.052 137 K CA 0.982 57.283 56.287 0.022 0.000 0.952 137 K CB -0.127 32.380 32.500 0.012 0.000 0.729 137 K HN 0.430 nan 8.250 nan 0.000 0.446 138 A N -0.551 122.263 122.820 -0.010 0.000 1.930 138 A HA 0.183 4.503 4.320 0.000 0.000 0.217 138 A C 0.773 178.120 177.584 -0.396 0.000 1.175 138 A CA 0.998 52.923 52.037 -0.187 0.000 0.627 138 A CB -0.220 18.677 19.000 -0.173 0.000 0.815 138 A HN 0.442 nan 8.150 nan 0.000 0.443 139 F N 1.200 121.151 119.950 0.002 0.000 2.363 139 F HA 0.356 4.883 4.527 0.000 0.000 0.366 139 F C -2.289 173.510 175.800 -0.002 0.000 1.083 139 F CA -2.810 55.191 58.000 0.001 0.000 1.176 139 F CB 1.186 40.188 39.000 0.004 0.000 1.432 139 F HN 0.054 nan 8.300 nan 0.000 0.482 140 P HA 0.198 nan 4.420 nan 0.000 0.276 140 P C -0.181 177.158 177.300 0.065 0.000 1.261 140 P CA -0.210 62.925 63.100 0.059 0.000 0.800 140 P CB 0.513 32.223 31.700 0.017 0.000 1.066 141 D N -0.552 119.872 120.400 0.041 0.000 2.583 141 D HA 0.275 4.915 4.640 0.000 0.000 0.232 141 D C 0.199 176.518 176.300 0.030 0.000 1.128 141 D CA 0.542 54.560 54.000 0.031 0.000 0.859 141 D CB -0.109 40.700 40.800 0.016 0.000 1.169 141 D HN 0.411 nan 8.370 nan 0.000 0.481 142 S N 1.516 117.234 115.700 0.031 0.000 2.533 142 S HA 0.618 5.088 4.470 0.000 0.000 0.271 142 S C -2.974 171.639 174.600 0.021 0.000 1.143 142 S CA -0.955 57.263 58.200 0.029 0.000 0.891 142 S CB 1.826 65.053 63.200 0.045 0.000 1.105 142 S HN 0.394 nan 8.310 nan 0.000 0.468 143 P HA 0.269 nan 4.420 nan 0.000 0.262 143 P C 0.858 178.165 177.300 0.011 0.000 1.182 143 P CA 1.338 64.444 63.100 0.010 0.000 0.761 143 P CB 0.199 31.904 31.700 0.008 0.000 0.795 144 G N 1.718 110.522 108.800 0.007 0.000 2.168 144 G HA2 -0.261 3.700 3.960 0.000 0.000 0.263 144 G HA3 -0.261 3.700 3.960 0.000 0.000 0.263 144 G C -0.231 174.673 174.900 0.007 0.000 0.977 144 G CA 0.051 45.154 45.100 0.005 0.000 0.659 144 G HN 0.597 nan 8.290 nan 0.000 0.533 145 L N 1.206 122.436 121.223 0.011 0.000 2.276 145 L HA 0.645 4.985 4.340 0.000 0.000 0.286 145 L C -0.130 176.744 176.870 0.006 0.000 1.024 145 L CA -1.487 53.361 54.840 0.013 0.000 0.826 145 L CB 1.224 43.301 42.059 0.031 0.000 1.211 145 L HN 0.156 nan 8.230 nan 0.000 0.422 146 N N 5.347 124.046 118.700 -0.002 0.000 2.408 146 N HA 0.232 4.972 4.740 0.000 0.000 0.257 146 N C -0.905 174.602 175.510 -0.005 0.000 1.064 146 N CA -0.139 52.908 53.050 -0.005 0.000 0.952 146 N CB 0.680 39.163 38.487 -0.007 0.000 1.093 146 N HN 0.611 nan 8.380 nan 0.000 0.490 147 R N 2.447 122.947 120.500 -0.000 0.000 2.229 147 R HA 0.366 4.706 4.340 0.000 0.000 0.332 147 R C -0.594 175.714 176.300 0.013 0.000 0.989 147 R CA -0.498 55.601 56.100 -0.002 0.000 0.842 147 R CB 1.252 31.556 30.300 0.007 0.000 1.119 147 R HN 0.402 nan 8.270 nan 0.000 0.456 148 T N 2.462 117.029 114.554 0.021 0.000 2.841 148 T HA 0.338 4.688 4.350 0.000 0.000 0.285 148 T C -0.405 174.330 174.700 0.057 0.000 0.991 148 T CA -0.752 61.388 62.100 0.067 0.000 0.966 148 T CB 1.737 70.672 68.868 0.112 0.000 0.962 148 T HN 0.409 nan 8.240 nan 0.000 0.438 149 V N 1.106 121.060 119.914 0.066 0.000 2.555 149 V HA 0.940 5.060 4.120 0.000 0.000 0.302 149 V C -0.653 175.599 176.094 0.264 0.000 1.038 149 V CA -0.798 61.569 62.300 0.110 0.000 0.887 149 V CB 1.603 33.407 31.823 -0.032 0.000 0.991 149 V HN 0.610 nan 8.190 nan 0.000 0.434 150 V N 4.022 124.124 119.914 0.312 0.000 2.540 150 V HA 0.530 4.650 4.120 0.000 0.000 0.302 150 V C -0.427 175.791 176.094 0.206 0.000 1.035 150 V CA -0.434 62.015 62.300 0.249 0.000 0.873 150 V CB 1.764 33.648 31.823 0.102 0.000 0.992 150 V HN 1.096 nan 8.190 nan 0.000 0.428 151 N N 4.766 123.480 118.700 0.023 0.000 2.424 151 N HA 0.377 5.117 4.740 0.000 0.000 0.271 151 N C -0.766 174.678 175.510 -0.110 0.000 0.985 151 N CA -0.561 52.311 53.050 -0.297 0.000 0.921 151 N CB 0.989 38.955 38.487 -0.868 0.000 1.149 151 N HN 0.470 nan 8.380 nan 0.000 0.492 152 I N 2.437 122.972 120.570 -0.058 0.000 2.421 152 I HA 0.106 4.276 4.170 0.000 0.000 0.291 152 I C 1.040 177.098 176.117 -0.099 0.000 1.089 152 I CA 0.172 61.457 61.300 -0.025 0.000 1.354 152 I CB -0.452 37.568 38.000 0.033 0.000 1.413 152 I HN 0.538 nan 8.210 nan 0.000 0.513 153 S N 4.663 120.285 115.700 -0.130 0.000 2.561 153 S HA 0.697 5.167 4.470 0.000 0.000 0.282 153 S C -0.007 174.551 174.600 -0.070 0.000 1.123 153 S CA -0.280 57.860 58.200 -0.100 0.000 1.011 153 S CB 1.478 64.628 63.200 -0.083 0.000 1.244 153 S HN 0.715 nan 8.310 nan 0.000 0.503 154 S N -1.010 114.718 115.700 0.046 0.000 2.587 154 S HA 0.365 4.835 4.470 0.000 0.000 0.269 154 S C 0.081 174.823 174.600 0.236 0.000 1.154 154 S CA -0.480 57.788 58.200 0.113 0.000 0.824 154 S CB 0.821 64.116 63.200 0.157 0.000 1.118 154 S HN 0.658 nan 8.310 nan 0.000 0.462 155 L N 2.503 123.878 121.223 0.252 0.000 2.189 155 L HA 0.009 4.349 4.340 0.000 0.000 0.214 155 L C 2.167 179.215 176.870 0.296 0.000 1.097 155 L CA 2.281 57.288 54.840 0.277 0.000 0.764 155 L CB -0.829 41.408 42.059 0.297 0.000 0.900 155 L HN 0.828 nan 8.230 nan 0.000 0.436 156 C N -0.636 118.885 119.300 0.369 0.000 2.449 156 C HA 0.043 4.503 4.460 0.000 0.000 0.283 156 C C 2.866 177.962 174.990 0.175 0.000 1.453 156 C CA 0.389 59.649 59.018 0.403 0.000 1.779 156 C CB -1.959 26.119 27.740 0.565 0.000 1.779 156 C HN 0.698 nan 8.230 nan 0.000 0.546 157 A N 0.273 123.151 122.820 0.096 0.000 2.014 157 A HA 0.052 4.372 4.320 0.000 0.000 0.218 157 A C 1.946 179.512 177.584 -0.030 0.000 1.163 157 A CA 1.266 53.318 52.037 0.025 0.000 0.652 157 A CB -0.235 18.796 19.000 0.052 0.000 0.808 157 A HN 0.641 nan 8.150 nan 0.000 0.449 158 L N -2.422 118.767 121.223 -0.056 0.000 2.537 158 L HA 0.230 4.570 4.340 0.000 0.000 0.224 158 L C 0.751 177.573 176.870 -0.079 0.000 1.065 158 L CA 0.040 54.817 54.840 -0.106 0.000 0.860 158 L CB 0.241 42.186 42.059 -0.190 0.000 1.086 158 L HN 0.253 nan 8.230 nan 0.000 0.482 159 Q N 1.325 121.094 119.800 -0.052 0.000 2.330 159 Q HA 0.397 4.737 4.340 0.000 0.000 0.269 159 Q C -2.587 173.219 176.000 -0.324 0.000 1.022 159 Q CA -2.242 53.436 55.803 -0.209 0.000 0.796 159 Q CB 2.198 30.794 28.738 -0.238 0.000 1.271 159 Q HN -0.175 nan 8.270 nan 0.000 0.450 160 P HA 0.231 nan 4.420 nan 0.000 0.275 160 P C -1.137 175.755 177.300 -0.680 0.000 1.228 160 P CA 0.054 62.975 63.100 -0.298 0.000 0.786 160 P CB 0.553 32.143 31.700 -0.184 0.000 0.927 161 F N 0.381 120.308 119.950 -0.038 0.000 2.569 161 F HA 0.335 4.862 4.527 0.000 0.000 0.312 161 F C 0.886 176.572 175.800 -0.190 0.000 1.109 161 F CA -1.113 56.750 58.000 -0.228 0.000 0.919 161 F CB 2.013 40.671 39.000 -0.570 0.000 1.211 161 F HN 0.029 nan 8.300 nan 0.000 0.446 162 K N 1.430 121.815 120.400 -0.026 0.000 2.504 162 K HA 0.231 4.551 4.320 0.000 0.000 0.278 162 K C 0.999 177.622 176.600 0.038 0.000 1.025 162 K CA 1.279 57.565 56.287 -0.001 0.000 1.093 162 K CB -0.004 32.483 32.500 -0.021 0.000 0.873 162 K HN 1.006 nan 8.250 nan 0.000 0.483 163 G N 2.781 111.686 108.800 0.174 0.000 2.179 163 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 163 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 163 G C -0.289 174.911 174.900 0.501 0.000 0.977 163 G CA -0.100 45.172 45.100 0.286 0.000 0.641 163 G HN 0.669 nan 8.290 nan 0.000 0.533 164 W N 0.949 122.328 121.300 0.131 0.000 2.817 164 W HA 0.761 5.421 4.660 0.000 0.000 0.433 164 W C 1.617 178.237 176.519 0.169 0.000 0.838 164 W CA -0.729 56.702 57.345 0.144 0.000 2.356 164 W CB -0.622 28.970 29.460 0.220 0.000 1.216 164 W HN 0.419 nan 8.180 nan 0.000 0.793 165 A N 0.229 123.244 122.820 0.325 0.000 1.865 165 A HA -0.209 4.111 4.320 0.000 0.000 0.217 165 A C 2.017 179.717 177.584 0.194 0.000 1.191 165 A CA 1.569 53.774 52.037 0.280 0.000 0.623 165 A CB -0.579 18.606 19.000 0.309 0.000 0.826 165 A HN 0.299 nan 8.150 nan 0.000 0.444 166 L N -2.451 118.763 121.223 -0.014 0.000 2.046 166 L HA -0.193 4.147 4.340 0.000 0.000 0.208 166 L C 2.635 179.497 176.870 -0.013 0.000 1.077 166 L CA 1.878 56.566 54.840 -0.253 0.000 0.747 166 L CB -0.663 40.812 42.059 -0.973 0.000 0.896 166 L HN 0.585 nan 8.230 nan 0.000 0.432 167 Y N 0.095 120.353 120.300 -0.070 0.000 2.145 167 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 167 Y C 2.728 178.773 175.900 0.241 0.000 1.145 167 Y CA 1.575 59.758 58.100 0.138 0.000 1.148 167 Y CB -0.552 37.913 38.460 0.008 0.000 0.981 167 Y HN 0.156 nan 8.280 nan 0.000 0.507 168 C N 0.042 119.540 119.300 0.330 0.000 2.432 168 C HA -0.150 4.310 4.460 0.000 0.000 0.277 168 C C 3.056 178.140 174.990 0.157 0.000 1.249 168 C CA 1.223 60.384 59.018 0.238 0.000 1.725 168 C CB -1.759 26.168 27.740 0.311 0.000 2.028 168 C HN 0.721 nan 8.230 nan 0.000 0.477 169 A N 0.680 123.637 122.820 0.228 0.000 1.902 169 A HA 0.050 4.370 4.320 0.000 0.000 0.217 169 A C 2.391 180.107 177.584 0.220 0.000 1.181 169 A CA 2.118 54.290 52.037 0.226 0.000 0.623 169 A CB -1.204 18.003 19.000 0.344 0.000 0.818 169 A HN 0.562 nan 8.150 nan 0.000 0.443 170 G N -0.367 108.652 108.800 0.364 0.000 2.402 170 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 170 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 170 G C 1.619 176.562 174.900 0.072 0.000 1.162 170 G CA 1.006 46.307 45.100 0.334 0.000 0.777 170 G HN 0.379 nan 8.290 nan 0.000 0.539 171 K N 0.997 121.368 120.400 -0.048 0.000 2.057 171 K HA 0.096 4.416 4.320 0.000 0.000 0.206 171 K C 2.851 179.432 176.600 -0.032 0.000 1.050 171 K CA 1.130 57.350 56.287 -0.111 0.000 0.935 171 K CB -0.784 31.581 32.500 -0.224 0.000 0.715 171 K HN 0.260 nan 8.250 nan 0.000 0.439 172 A N 1.375 124.196 122.820 0.002 0.000 1.933 172 A HA -0.072 4.248 4.320 0.000 0.000 0.218 172 A C 2.398 179.984 177.584 0.002 0.000 1.175 172 A CA 2.021 54.063 52.037 0.008 0.000 0.628 172 A CB -0.545 18.465 19.000 0.017 0.000 0.814 172 A HN 0.288 nan 8.150 nan 0.000 0.444 173 A N -0.193 122.625 122.820 -0.004 0.000 1.898 173 A HA -0.127 4.193 4.320 0.000 0.000 0.216 173 A C 2.227 179.806 177.584 -0.009 0.000 1.181 173 A CA 1.522 53.547 52.037 -0.021 0.000 0.620 173 A CB -0.428 18.536 19.000 -0.060 0.000 0.819 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 R N -0.353 120.129 120.500 -0.030 0.000 2.081 174 R HA -0.133 4.208 4.340 0.000 0.000 0.235 174 R C 1.760 178.017 176.300 -0.072 0.000 1.131 174 R CA 1.622 57.669 56.100 -0.088 0.000 0.960 174 R CB -0.430 29.772 30.300 -0.163 0.000 0.856 174 R HN 0.464 nan 8.270 nan 0.000 0.436 175 D N 0.064 120.452 120.400 -0.020 0.000 2.123 175 D HA -0.184 4.456 4.640 0.000 0.000 0.196 175 D C 1.693 178.056 176.300 0.106 0.000 0.992 175 D CA 1.242 55.277 54.000 0.058 0.000 0.833 175 D CB -0.035 40.817 40.800 0.088 0.000 0.954 175 D HN 0.028 nan 8.370 nan 0.000 0.455 176 M N -0.223 119.420 119.600 0.072 0.000 2.156 176 M HA 0.003 4.483 4.480 0.000 0.000 0.264 176 M C 1.698 178.064 176.300 0.110 0.000 1.067 176 M CA 1.185 56.531 55.300 0.076 0.000 1.131 176 M CB -0.341 32.281 32.600 0.037 0.000 1.368 176 M HN 0.002 nan 8.290 nan 0.000 0.416 177 L N -0.991 120.309 121.223 0.128 0.000 2.013 177 L HA -0.251 4.089 4.340 0.000 0.000 0.212 177 L C 2.213 179.263 176.870 0.299 0.000 1.073 177 L CA 1.380 56.333 54.840 0.189 0.000 0.753 177 L CB -0.831 41.356 42.059 0.213 0.000 0.890 177 L HN 0.226 nan 8.230 nan 0.000 0.432 178 F N 0.034 120.004 119.950 0.034 0.000 2.234 178 F HA -0.173 4.354 4.527 0.000 0.000 0.299 178 F C 2.687 178.517 175.800 0.050 0.000 1.087 178 F CA 0.982 59.008 58.000 0.044 0.000 1.340 178 F CB -0.641 38.387 39.000 0.048 0.000 1.031 178 F HN 0.134 nan 8.300 nan 0.000 0.500 179 Q N -0.532 119.397 119.800 0.215 0.000 2.124 179 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 179 Q C 2.381 178.428 176.000 0.078 0.000 0.977 179 Q CA 1.585 57.465 55.803 0.128 0.000 0.850 179 Q CB -0.336 28.467 28.738 0.108 0.000 0.901 179 Q HN 0.243 nan 8.270 nan 0.000 0.429 180 V N 0.964 120.923 119.914 0.074 0.000 2.307 180 V HA -0.251 3.869 4.120 0.000 0.000 0.245 180 V C 2.180 178.282 176.094 0.014 0.000 1.045 180 V CA 1.452 63.776 62.300 0.041 0.000 1.024 180 V CB -0.556 31.292 31.823 0.042 0.000 0.651 180 V HN 0.333 nan 8.190 nan 0.000 0.449 181 L N 1.199 122.417 121.223 -0.008 0.000 2.042 181 L HA -0.155 4.185 4.340 0.000 0.000 0.210 181 L C 2.445 179.276 176.870 -0.065 0.000 1.076 181 L CA 2.490 57.285 54.840 -0.076 0.000 0.749 181 L CB -0.994 40.934 42.059 -0.219 0.000 0.893 181 L HN 0.228 nan 8.230 nan 0.000 0.432 182 A N -0.661 122.136 122.820 -0.038 0.000 1.940 182 A HA -0.183 4.138 4.320 0.000 0.000 0.219 182 A C 2.299 179.885 177.584 0.003 0.000 1.176 182 A CA 2.056 54.090 52.037 -0.006 0.000 0.631 182 A CB -0.858 18.167 19.000 0.042 0.000 0.814 182 A HN 0.536 nan 8.150 nan 0.000 0.446 183 L N -1.153 120.075 121.223 0.009 0.000 2.109 183 L HA -0.138 4.202 4.340 0.000 0.000 0.207 183 L C 2.602 179.472 176.870 -0.000 0.000 1.086 183 L CA 1.389 56.234 54.840 0.009 0.000 0.760 183 L CB -0.469 41.599 42.059 0.014 0.000 0.910 183 L HN 0.488 nan 8.230 nan 0.000 0.437 184 E N -0.303 119.893 120.200 -0.007 0.000 2.107 184 E HA -0.086 4.264 4.350 0.000 0.000 0.191 184 E C 0.234 176.826 176.600 -0.014 0.000 0.982 184 E CA 0.639 57.033 56.400 -0.009 0.000 0.809 184 E CB 0.369 30.062 29.700 -0.012 0.000 0.756 184 E HN 0.284 nan 8.360 nan 0.000 0.459 185 E N 0.246 120.433 120.200 -0.022 0.000 2.916 185 E HA 0.131 4.481 4.350 0.000 0.000 0.217 185 E C -2.149 174.439 176.600 -0.020 0.000 1.100 185 E CA -1.697 54.690 56.400 -0.023 0.000 0.891 185 E CB 1.287 30.965 29.700 -0.035 0.000 1.311 185 E HN 0.085 nan 8.360 nan 0.000 0.421 186 P HA -0.086 nan 4.420 nan 0.000 0.220 186 P C 0.828 178.119 177.300 -0.016 0.000 1.148 186 P CA 0.814 63.907 63.100 -0.012 0.000 0.803 186 P CB 0.440 32.134 31.700 -0.010 0.000 0.782 187 N N -1.058 117.634 118.700 -0.014 0.000 2.515 187 N HA -0.007 4.733 4.740 0.000 0.000 0.185 187 N C -0.022 175.480 175.510 -0.014 0.000 1.109 187 N CA 0.421 53.463 53.050 -0.014 0.000 0.903 187 N CB -0.239 38.243 38.487 -0.008 0.000 0.969 187 N HN 0.057 nan 8.380 nan 0.000 0.450 188 V N 2.242 122.146 119.914 -0.017 0.000 2.394 188 V HA 0.286 4.406 4.120 0.000 0.000 0.282 188 V C 0.310 176.401 176.094 -0.004 0.000 1.031 188 V CA -0.921 61.369 62.300 -0.017 0.000 0.881 188 V CB 1.643 33.442 31.823 -0.041 0.000 0.982 188 V HN 0.023 nan 8.190 nan 0.000 0.451 189 R N 3.769 124.282 120.500 0.022 0.000 2.248 189 R HA 0.439 4.779 4.340 0.000 0.000 0.328 189 R C -0.854 175.556 176.300 0.182 0.000 1.067 189 R CA -0.253 55.898 56.100 0.085 0.000 0.924 189 R CB 1.137 31.472 30.300 0.060 0.000 1.013 189 R HN 0.465 nan 8.270 nan 0.000 0.454 190 V N 5.188 125.235 119.914 0.223 0.000 2.459 190 V HA 0.379 4.499 4.120 0.000 0.000 0.295 190 V C -0.412 175.859 176.094 0.295 0.000 1.029 190 V CA -0.927 61.475 62.300 0.170 0.000 0.874 190 V CB 1.732 33.568 31.823 0.023 0.000 0.985 190 V HN 0.485 nan 8.190 nan 0.000 0.438 191 L N 5.155 126.496 121.223 0.197 0.000 2.406 191 L HA 0.627 4.967 4.340 0.000 0.000 0.272 191 L C -0.583 176.344 176.870 0.095 0.000 0.980 191 L CA -0.148 54.669 54.840 -0.039 0.000 0.831 191 L CB 2.047 43.804 42.059 -0.503 0.000 1.253 191 L HN 0.532 nan 8.230 nan 0.000 0.406 192 N N 4.514 123.250 118.700 0.059 0.000 2.462 192 N HA 0.182 4.923 4.740 0.000 0.000 0.242 192 N C -1.635 173.806 175.510 -0.115 0.000 1.010 192 N CA -0.124 52.926 53.050 -0.000 0.000 0.939 192 N CB 0.970 39.488 38.487 0.053 0.000 1.127 192 N HN 0.539 nan 8.380 nan 0.000 0.509 193 Y N 1.756 121.924 120.300 -0.221 0.000 2.331 193 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 193 Y C -0.681 175.080 175.900 -0.232 0.000 0.976 193 Y CA -1.292 56.668 58.100 -0.234 0.000 1.137 193 Y CB 0.969 39.339 38.460 -0.150 0.000 1.172 193 Y HN 0.511 nan 8.280 nan 0.000 0.478 194 A N 9.224 131.523 122.820 -0.868 0.000 2.253 194 A HA 0.449 4.769 4.320 0.000 0.000 0.316 194 A C -2.172 174.859 177.584 -0.923 0.000 1.327 194 A CA -1.624 50.022 52.037 -0.652 0.000 0.917 194 A CB 0.344 19.166 19.000 -0.295 0.000 1.162 194 A HN 0.675 nan 8.150 nan 0.000 0.535 195 P HA 0.127 nan 4.420 nan 0.000 0.236 195 P C 0.840 177.829 177.300 -0.519 0.000 1.177 195 P CA 1.403 64.060 63.100 -0.738 0.000 0.773 195 P CB 0.085 31.266 31.700 -0.864 0.000 0.878 196 G N 1.051 109.661 108.800 -0.316 0.000 2.756 196 G HA2 -0.110 3.850 3.960 0.000 0.000 0.678 196 G HA3 -0.110 3.850 3.960 0.000 0.000 0.678 196 G C -2.971 171.849 174.900 -0.133 0.000 1.349 196 G CA -0.730 44.279 45.100 -0.151 0.000 0.847 196 G HN 0.048 nan 8.290 nan 0.000 0.548 197 P HA 0.438 nan 4.420 nan 0.000 0.275 197 P C -0.042 177.212 177.300 -0.076 0.000 1.276 197 P CA 0.059 63.149 63.100 -0.017 0.000 0.782 197 P CB 0.395 32.123 31.700 0.048 0.000 0.851 198 L N 2.708 123.875 121.223 -0.094 0.000 2.322 198 L HA 0.352 4.692 4.340 0.000 0.000 0.279 198 L C 0.971 177.815 176.870 -0.043 0.000 1.036 198 L CA -0.758 54.031 54.840 -0.085 0.000 0.807 198 L CB 0.951 42.958 42.059 -0.087 0.000 1.226 198 L HN 0.194 nan 8.230 nan 0.000 0.433 199 D N 2.129 122.513 120.400 -0.027 0.000 2.600 199 D HA 0.086 4.726 4.640 0.000 0.000 0.226 199 D C -0.012 176.283 176.300 -0.010 0.000 1.119 199 D CA 0.087 54.078 54.000 -0.015 0.000 1.051 199 D CB 0.032 40.827 40.800 -0.008 0.000 1.106 199 D HN 0.653 nan 8.370 nan 0.000 0.491 200 T N -1.832 112.711 114.554 -0.018 0.000 2.858 200 T HA 0.274 4.624 4.350 0.000 0.000 0.285 200 T C 1.058 175.740 174.700 -0.030 0.000 1.052 200 T CA -0.791 61.301 62.100 -0.013 0.000 1.009 200 T CB 1.303 70.170 68.868 -0.001 0.000 1.241 200 T HN -0.175 nan 8.240 nan 0.000 0.542 201 D N -0.083 120.299 120.400 -0.029 0.000 2.182 201 D HA -0.111 4.529 4.640 0.000 0.000 0.201 201 D C 1.747 178.007 176.300 -0.068 0.000 0.986 201 D CA 1.193 55.168 54.000 -0.041 0.000 0.847 201 D CB -0.155 40.625 40.800 -0.034 0.000 0.942 201 D HN 0.560 nan 8.370 nan 0.000 0.467 202 M N 0.261 119.813 119.600 -0.082 0.000 2.132 202 M HA -0.225 4.255 4.480 0.000 0.000 0.263 202 M C 2.174 178.371 176.300 -0.172 0.000 1.065 202 M CA 1.380 56.596 55.300 -0.141 0.000 1.122 202 M CB 0.119 32.630 32.600 -0.148 0.000 1.365 202 M HN -0.186 nan 8.290 nan 0.000 0.411 203 Q N 0.589 120.316 119.800 -0.121 0.000 2.084 203 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 203 Q C 1.905 177.860 176.000 -0.074 0.000 0.978 203 Q CA 2.364 58.108 55.803 -0.098 0.000 0.844 203 Q CB -0.439 28.264 28.738 -0.058 0.000 0.898 203 Q HN 0.684 nan 8.270 nan 0.000 0.426 204 Q N -0.795 118.967 119.800 -0.062 0.000 2.084 204 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 204 Q C 1.967 177.933 176.000 -0.056 0.000 0.978 204 Q CA 1.509 57.284 55.803 -0.046 0.000 0.844 204 Q CB -0.242 28.474 28.738 -0.038 0.000 0.898 204 Q HN 0.463 nan 8.270 nan 0.000 0.426 205 L N 0.770 121.941 121.223 -0.086 0.000 1.990 205 L HA -0.189 4.151 4.340 0.000 0.000 0.213 205 L C 2.323 179.127 176.870 -0.111 0.000 1.072 205 L CA 2.399 57.177 54.840 -0.102 0.000 0.755 205 L CB -1.006 40.971 42.059 -0.137 0.000 0.889 205 L HN 0.302 nan 8.230 nan 0.000 0.432 206 A N -0.647 122.075 122.820 -0.162 0.000 1.883 206 A HA -0.300 4.020 4.320 0.000 0.000 0.217 206 A C 2.540 180.150 177.584 0.044 0.000 1.186 206 A CA 2.081 54.054 52.037 -0.107 0.000 0.624 206 A CB -0.727 18.160 19.000 -0.188 0.000 0.822 206 A HN 0.518 nan 8.150 nan 0.000 0.444 207 R N -0.406 120.103 120.500 0.014 0.000 2.120 207 R HA -0.125 4.215 4.340 0.000 0.000 0.234 207 R C 1.689 178.001 176.300 0.019 0.000 1.123 207 R CA 1.789 57.905 56.100 0.026 0.000 0.975 207 R CB -0.134 30.170 30.300 0.006 0.000 0.866 207 R HN 0.690 nan 8.270 nan 0.000 0.446 208 E N -1.630 118.571 120.200 0.003 0.000 2.389 208 E HA -0.014 4.336 4.350 0.000 0.000 0.199 208 E C 1.129 177.732 176.600 0.005 0.000 0.978 208 E CA 1.156 57.556 56.400 0.000 0.000 0.912 208 E CB 0.911 30.604 29.700 -0.012 0.000 0.907 208 E HN 0.432 nan 8.360 nan 0.000 0.494 209 T N -2.438 112.119 114.554 0.005 0.000 3.003 209 T HA 0.185 4.536 4.350 0.000 0.000 0.261 209 T C 0.868 175.592 174.700 0.039 0.000 1.003 209 T CA -0.415 61.688 62.100 0.006 0.000 0.917 209 T CB 0.399 69.252 68.868 -0.025 0.000 1.084 209 T HN -0.212 nan 8.240 nan 0.000 0.522 210 S N 1.992 117.746 115.700 0.090 0.000 2.552 210 S HA 0.164 4.634 4.470 0.000 0.000 0.289 210 S C 1.672 176.339 174.600 0.112 0.000 1.304 210 S CA -0.384 57.923 58.200 0.177 0.000 1.063 210 S CB 1.092 64.465 63.200 0.289 0.000 0.848 210 S HN 0.287 nan 8.310 nan 0.000 0.499 211 V N 1.721 121.705 119.914 0.117 0.000 2.295 211 V HA -0.133 3.987 4.120 0.000 0.000 0.246 211 V C 1.102 177.228 176.094 0.053 0.000 1.049 211 V CA 1.508 63.852 62.300 0.073 0.000 1.024 211 V CB -0.618 31.251 31.823 0.077 0.000 0.648 211 V HN 0.821 nan 8.190 nan 0.000 0.447 212 D N 1.165 121.596 120.400 0.051 0.000 2.363 212 D HA 0.093 4.733 4.640 0.000 0.000 0.263 212 D C -1.661 174.646 176.300 0.012 0.000 1.258 212 D CA -1.978 52.033 54.000 0.018 0.000 0.907 212 D CB 1.482 42.275 40.800 -0.012 0.000 1.107 212 D HN 0.133 nan 8.370 nan 0.000 0.495 213 P HA -0.038 nan 4.420 nan 0.000 0.223 213 P C 0.603 177.901 177.300 -0.004 0.000 1.151 213 P CA 0.559 63.662 63.100 0.006 0.000 0.787 213 P CB 0.367 32.070 31.700 0.005 0.000 0.788 214 D N -0.900 119.493 120.400 -0.012 0.000 2.149 214 D HA -0.106 4.534 4.640 0.000 0.000 0.201 214 D C 2.194 178.473 176.300 -0.034 0.000 0.972 214 D CA 1.625 55.613 54.000 -0.020 0.000 0.835 214 D CB -0.269 40.519 40.800 -0.021 0.000 0.966 214 D HN 0.111 nan 8.370 nan 0.000 0.476 215 M N 1.036 120.607 119.600 -0.049 0.000 2.099 215 M HA -0.093 4.387 4.480 0.000 0.000 0.262 215 M C 2.384 178.664 176.300 -0.033 0.000 1.067 215 M CA 1.377 56.626 55.300 -0.086 0.000 1.124 215 M CB -1.396 31.113 32.600 -0.152 0.000 1.353 215 M HN -0.078 nan 8.290 nan 0.000 0.410 216 R N 0.948 121.449 120.500 0.003 0.000 2.083 216 R HA -0.155 4.185 4.340 0.000 0.000 0.237 216 R C 2.762 179.065 176.300 0.004 0.000 1.137 216 R CA 2.492 58.603 56.100 0.019 0.000 0.951 216 R CB -0.734 29.580 30.300 0.023 0.000 0.851 216 R HN 0.719 nan 8.270 nan 0.000 0.434 217 K N 0.557 120.955 120.400 -0.003 0.000 2.057 217 K HA -0.061 4.259 4.320 0.000 0.000 0.207 217 K C 2.208 178.801 176.600 -0.010 0.000 1.049 217 K CA 1.622 57.906 56.287 -0.006 0.000 0.931 217 K CB -1.534 30.962 32.500 -0.007 0.000 0.714 217 K HN 0.476 nan 8.250 nan 0.000 0.440 218 G N 0.877 109.665 108.800 -0.021 0.000 2.446 218 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 218 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 218 G C 1.782 176.669 174.900 -0.023 0.000 1.168 218 G CA 1.049 46.133 45.100 -0.028 0.000 0.771 218 G HN 0.419 nan 8.290 nan 0.000 0.551 219 L N 0.102 121.314 121.223 -0.018 0.000 2.141 219 L HA -0.025 4.315 4.340 0.000 0.000 0.209 219 L C 3.598 180.469 176.870 0.003 0.000 1.094 219 L CA 1.421 56.260 54.840 -0.002 0.000 0.763 219 L CB -0.779 41.294 42.059 0.023 0.000 0.908 219 L HN 0.449 nan 8.230 nan 0.000 0.437 220 Q N 0.212 120.013 119.800 0.002 0.000 2.119 220 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 220 Q C 2.071 178.072 176.000 0.002 0.000 0.972 220 Q CA 1.805 57.609 55.803 0.003 0.000 0.847 220 Q CB -0.985 27.755 28.738 0.002 0.000 0.903 220 Q HN 0.523 nan 8.270 nan 0.000 0.433 221 E N 0.410 120.610 120.200 -0.000 0.000 2.077 221 E HA -0.076 4.274 4.350 0.000 0.000 0.193 221 E C 2.192 178.795 176.600 0.005 0.000 0.989 221 E CA 0.897 57.297 56.400 0.001 0.000 0.800 221 E CB -0.487 29.211 29.700 -0.003 0.000 0.746 221 E HN 0.718 nan 8.360 nan 0.000 0.452 222 L N 0.311 121.537 121.223 0.005 0.000 1.989 222 L HA -0.235 4.105 4.340 0.000 0.000 0.211 222 L C 2.865 179.744 176.870 0.016 0.000 1.071 222 L CA 1.863 56.711 54.840 0.012 0.000 0.749 222 L CB -0.431 41.635 42.059 0.012 0.000 0.890 222 L HN 0.209 nan 8.230 nan 0.000 0.431 223 K N -0.216 120.190 120.400 0.011 0.000 2.026 223 K HA -0.211 4.109 4.320 0.000 0.000 0.208 223 K C 2.028 178.634 176.600 0.011 0.000 1.048 223 K CA 1.546 57.839 56.287 0.010 0.000 0.929 223 K CB -0.089 32.414 32.500 0.005 0.000 0.713 223 K HN 0.318 nan 8.250 nan 0.000 0.439 224 A N 1.002 123.827 122.820 0.009 0.000 1.933 224 A HA -0.118 4.202 4.320 0.000 0.000 0.218 224 A C 2.065 179.656 177.584 0.013 0.000 1.175 224 A CA 1.515 53.558 52.037 0.009 0.000 0.628 224 A CB -0.260 18.745 19.000 0.007 0.000 0.814 224 A HN 0.171 nan 8.150 nan 0.000 0.444 225 K N -1.508 118.901 120.400 0.015 0.000 2.486 225 K HA 0.258 4.578 4.320 0.000 0.000 0.194 225 K C 1.291 177.906 176.600 0.026 0.000 1.033 225 K CA 0.681 56.979 56.287 0.019 0.000 1.004 225 K CB -0.750 31.762 32.500 0.019 0.000 0.798 225 K HN 1.623 nan 8.250 nan 0.000 0.495 226 G N 1.172 109.987 108.800 0.026 0.000 2.147 226 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 226 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 226 G C 0.536 175.462 174.900 0.044 0.000 1.005 226 G CA 0.657 45.776 45.100 0.031 0.000 0.713 226 G HN 0.501 nan 8.290 nan 0.000 0.515 227 K N -0.536 119.893 120.400 0.048 0.000 2.372 227 K HA 0.367 4.687 4.320 0.000 0.000 0.200 227 K C 1.116 177.764 176.600 0.081 0.000 1.022 227 K CA -0.329 56.002 56.287 0.074 0.000 1.125 227 K CB 0.297 32.841 32.500 0.072 0.000 0.855 227 K HN 0.413 nan 8.250 nan 0.000 0.524 228 L N 1.869 123.120 121.223 0.046 0.000 2.453 228 L HA 0.074 4.414 4.340 0.000 0.000 0.272 228 L C 0.190 177.062 176.870 0.003 0.000 1.182 228 L CA -0.411 54.444 54.840 0.025 0.000 0.858 228 L CB 0.801 42.864 42.059 0.005 0.000 1.120 228 L HN -0.164 nan 8.230 nan 0.000 0.474 229 V N 2.397 122.278 119.914 -0.056 0.000 2.508 229 V HA -0.007 4.113 4.120 0.000 0.000 0.281 229 V C 0.368 176.379 176.094 -0.138 0.000 1.041 229 V CA -0.397 61.802 62.300 -0.170 0.000 1.016 229 V CB 1.160 32.686 31.823 -0.495 0.000 0.984 229 V HN 0.649 nan 8.190 nan 0.000 0.478 230 D N 3.233 123.581 120.400 -0.086 0.000 2.450 230 D HA 0.005 4.645 4.640 0.000 0.000 0.247 230 D C 1.078 177.358 176.300 -0.034 0.000 1.162 230 D CA 0.030 54.010 54.000 -0.034 0.000 0.879 230 D CB 1.228 42.031 40.800 0.005 0.000 1.163 230 D HN 0.625 nan 8.370 nan 0.000 0.472 231 C N 3.194 122.506 119.300 0.020 0.000 2.401 231 C HA -0.158 4.302 4.460 0.000 0.000 0.276 231 C C 2.713 177.758 174.990 0.093 0.000 1.233 231 C CA 0.762 59.847 59.018 0.111 0.000 1.753 231 C CB -0.433 27.375 27.740 0.112 0.000 2.029 231 C HN 0.674 nan 8.230 nan 0.000 0.478 232 K N -0.114 120.309 120.400 0.037 0.000 2.020 232 K HA -0.143 4.177 4.320 0.000 0.000 0.212 232 K C 1.852 178.491 176.600 0.065 0.000 1.050 232 K CA 1.618 57.922 56.287 0.029 0.000 0.929 232 K CB -0.995 31.521 32.500 0.026 0.000 0.714 232 K HN 0.564 nan 8.250 nan 0.000 0.443 233 V N 0.452 120.409 119.914 0.071 0.000 2.295 233 V HA -0.231 3.889 4.120 0.000 0.000 0.246 233 V C 2.557 178.764 176.094 0.189 0.000 1.049 233 V CA 2.376 64.751 62.300 0.125 0.000 1.024 233 V CB -0.727 31.173 31.823 0.128 0.000 0.648 233 V HN 0.538 nan 8.190 nan 0.000 0.447 234 S N -0.419 115.314 115.700 0.055 0.000 2.368 234 S HA -0.176 4.294 4.470 0.000 0.000 0.225 234 S C 2.152 176.988 174.600 0.394 0.000 1.030 234 S CA 1.553 59.827 58.200 0.123 0.000 0.999 234 S CB -0.364 62.750 63.200 -0.144 0.000 0.844 234 S HN 0.617 nan 8.310 nan 0.000 0.459 235 A N 0.772 123.799 122.820 0.344 0.000 1.908 235 A HA -0.171 4.149 4.320 0.000 0.000 0.218 235 A C 2.116 179.737 177.584 0.061 0.000 1.181 235 A CA 1.781 53.890 52.037 0.121 0.000 0.627 235 A CB -0.805 18.103 19.000 -0.153 0.000 0.818 235 A HN 0.698 nan 8.150 nan 0.000 0.445 236 Q N -1.026 118.825 119.800 0.085 0.000 2.124 236 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 236 Q C 2.161 178.203 176.000 0.070 0.000 0.977 236 Q CA 1.685 57.528 55.803 0.067 0.000 0.850 236 Q CB -0.127 28.661 28.738 0.083 0.000 0.901 236 Q HN 0.572 nan 8.270 nan 0.000 0.429 237 K N 0.952 121.439 120.400 0.144 0.000 2.026 237 K HA -0.174 4.146 4.320 0.000 0.000 0.208 237 K C 1.799 178.363 176.600 -0.059 0.000 1.048 237 K CA 0.885 57.246 56.287 0.124 0.000 0.929 237 K CB -0.485 32.222 32.500 0.345 0.000 0.713 237 K HN 0.130 nan 8.250 nan 0.000 0.439 238 L N 0.749 121.843 121.223 -0.215 0.000 2.012 238 L HA -0.107 4.233 4.340 0.000 0.000 0.210 238 L C 1.908 178.633 176.870 -0.242 0.000 1.073 238 L CA 1.739 56.255 54.840 -0.540 0.000 0.748 238 L CB -0.599 41.131 42.059 -0.547 0.000 0.891 238 L HN 0.285 nan 8.230 nan 0.000 0.431 239 L N -0.523 120.631 121.223 -0.116 0.000 2.046 239 L HA -0.208 4.132 4.340 0.000 0.000 0.208 239 L C 2.747 179.600 176.870 -0.029 0.000 1.077 239 L CA 1.594 56.399 54.840 -0.058 0.000 0.747 239 L CB -0.933 41.107 42.059 -0.032 0.000 0.896 239 L HN 0.575 nan 8.230 nan 0.000 0.432 240 S N -0.029 115.657 115.700 -0.022 0.000 2.402 240 S HA -0.129 4.342 4.470 0.000 0.000 0.229 240 S C 1.983 176.587 174.600 0.008 0.000 1.021 240 S CA 0.718 58.914 58.200 -0.006 0.000 0.974 240 S CB -0.532 62.668 63.200 -0.000 0.000 0.800 240 S HN 0.353 nan 8.310 nan 0.000 0.484 241 L N 0.612 121.828 121.223 -0.011 0.000 2.046 241 L HA -0.055 4.285 4.340 0.000 0.000 0.208 241 L C 2.645 179.607 176.870 0.154 0.000 1.077 241 L CA 1.336 56.204 54.840 0.047 0.000 0.747 241 L CB -0.569 41.443 42.059 -0.079 0.000 0.896 241 L HN 0.343 nan 8.230 nan 0.000 0.432 242 L N -0.829 120.440 121.223 0.076 0.000 2.056 242 L HA -0.196 4.144 4.340 0.000 0.000 0.207 242 L C 2.857 179.791 176.870 0.107 0.000 1.078 242 L CA 1.356 56.282 54.840 0.142 0.000 0.749 242 L CB -0.610 41.481 42.059 0.052 0.000 0.901 242 L HN 0.213 nan 8.230 nan 0.000 0.433 243 E N 0.665 120.896 120.200 0.053 0.000 2.051 243 E HA -0.233 4.117 4.350 0.000 0.000 0.192 243 E C 2.162 178.771 176.600 0.015 0.000 0.991 243 E CA 1.524 57.941 56.400 0.028 0.000 0.799 243 E CB -0.100 29.606 29.700 0.009 0.000 0.748 243 E HN 0.472 nan 8.360 nan 0.000 0.449 244 K N -0.375 120.038 120.400 0.022 0.000 2.148 244 K HA -0.099 4.221 4.320 0.000 0.000 0.204 244 K C 0.978 177.577 176.600 -0.001 0.000 1.050 244 K CA 0.915 57.206 56.287 0.006 0.000 0.942 244 K CB -0.145 32.366 32.500 0.019 0.000 0.724 244 K HN 0.281 nan 8.250 nan 0.000 0.446 245 D N 0.622 121.041 120.400 0.032 0.000 2.689 245 D HA -0.176 4.464 4.640 0.000 0.000 0.237 245 D C -0.123 176.029 176.300 -0.247 0.000 1.148 245 D CA 0.845 54.779 54.000 -0.110 0.000 0.656 245 D CB -0.888 39.852 40.800 -0.100 0.000 1.050 245 D HN 0.422 nan 8.370 nan 0.000 0.426 246 E N -1.026 119.085 120.200 -0.148 0.000 2.465 246 E HA 0.101 4.451 4.350 0.000 0.000 0.209 246 E C 0.719 177.252 176.600 -0.112 0.000 0.951 246 E CA -0.364 55.964 56.400 -0.121 0.000 0.997 246 E CB 0.194 29.884 29.700 -0.018 0.000 1.025 246 E HN 0.534 nan 8.360 nan 0.000 0.500 247 F N 1.247 121.206 119.950 0.016 0.000 2.602 247 F HA 0.103 4.630 4.527 0.000 0.000 0.367 247 F C 0.412 176.231 175.800 0.031 0.000 1.126 247 F CA -1.034 56.984 58.000 0.030 0.000 1.321 247 F CB 0.291 39.315 39.000 0.041 0.000 1.094 247 F HN -0.421 nan 8.300 nan 0.000 0.594 248 K N 2.837 123.355 120.400 0.197 0.000 2.412 248 K HA 0.126 4.446 4.320 0.000 0.000 0.281 248 K C 0.138 176.882 176.600 0.239 0.000 1.027 248 K CA -0.004 56.357 56.287 0.123 0.000 0.989 248 K CB 0.614 33.182 32.500 0.113 0.000 0.935 248 K HN 0.930 nan 8.250 nan 0.000 0.475 249 S N 3.138 118.916 115.700 0.129 0.000 2.525 249 S HA 0.383 4.853 4.470 0.000 0.000 0.285 249 S C 1.341 176.049 174.600 0.180 0.000 1.283 249 S CA 1.164 59.477 58.200 0.188 0.000 1.072 249 S CB -0.396 62.848 63.200 0.074 0.000 0.867 249 S HN 1.442 nan 8.310 nan 0.000 0.492 250 G N 3.081 112.013 108.800 0.220 0.000 2.234 250 G HA2 -0.150 3.810 3.960 0.000 0.000 0.235 250 G HA3 -0.150 3.810 3.960 0.000 0.000 0.235 250 G C 0.324 175.335 174.900 0.186 0.000 0.997 250 G CA 0.012 45.220 45.100 0.180 0.000 0.623 250 G HN 1.414 nan 8.290 nan 0.000 0.514 251 A N 0.019 122.960 122.820 0.202 0.000 2.483 251 A HA 0.522 4.842 4.320 0.000 0.000 0.238 251 A C 0.187 177.875 177.584 0.173 0.000 1.070 251 A CA 0.800 52.948 52.037 0.186 0.000 0.770 251 A CB 0.088 19.206 19.000 0.195 0.000 1.008 251 A HN 1.249 nan 8.150 nan 0.000 0.497 252 H N 1.274 120.394 119.070 0.083 0.000 2.911 252 H HA 0.476 5.033 4.556 0.000 0.000 0.273 252 H C -0.841 174.524 175.328 0.062 0.000 1.157 252 H CA -0.066 56.018 56.048 0.060 0.000 1.402 252 H CB 0.270 30.059 29.762 0.046 0.000 1.463 252 H HN 0.297 nan 8.280 nan 0.000 0.475 253 V N 5.339 125.175 119.914 -0.130 0.000 2.398 253 V HA 0.152 4.272 4.120 0.000 0.000 0.286 253 V C -0.027 175.989 176.094 -0.130 0.000 1.026 253 V CA -0.704 61.584 62.300 -0.021 0.000 0.868 253 V CB 1.489 33.344 31.823 0.055 0.000 0.982 253 V HN 0.810 nan 8.190 nan 0.000 0.443 254 D N 2.272 122.658 120.400 -0.023 0.000 2.256 254 D HA 0.266 4.906 4.640 0.000 0.000 0.246 254 D C 0.621 176.931 176.300 0.015 0.000 1.042 254 D CA -0.686 53.284 54.000 -0.050 0.000 0.841 254 D CB 1.389 42.270 40.800 0.135 0.000 1.223 254 D HN 0.331 nan 8.370 nan 0.000 0.470 255 F N 3.160 122.966 119.950 -0.240 0.000 2.141 255 F HA -0.269 4.258 4.527 0.000 0.000 0.300 255 F C 0.702 176.411 175.800 -0.152 0.000 1.079 255 F CA 1.751 59.642 58.000 -0.181 0.000 1.264 255 F CB -0.203 38.561 39.000 -0.394 0.000 1.011 255 F HN 0.529 nan 8.300 nan 0.000 0.487 256 Y N -0.193 120.069 120.300 -0.063 0.000 2.500 256 Y HA 0.072 4.622 4.550 0.000 0.000 0.270 256 Y C 0.877 176.722 175.900 -0.093 0.000 1.134 256 Y CA -0.459 57.564 58.100 -0.128 0.000 1.293 256 Y CB -0.436 38.049 38.460 0.040 0.000 1.063 256 Y HN -0.153 nan 8.280 nan 0.000 0.534 257 D N 1.538 121.989 120.400 0.084 0.000 2.443 257 D HA -0.054 4.587 4.640 0.000 0.000 0.234 257 D C 0.341 176.653 176.300 0.021 0.000 1.172 257 D CA 0.364 54.403 54.000 0.066 0.000 0.878 257 D CB 0.724 41.568 40.800 0.074 0.000 1.204 257 D HN 0.122 nan 8.370 nan 0.000 0.453 258 K N 0.000 120.419 120.400 0.031 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.297 56.287 0.016 0.000 0.838 258 K CB 0.000 32.513 32.500 0.022 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543