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 2pdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAP DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 S N -0.530 115.169 115.700 -0.002 0.000 2.501 2 S HA 0.239 4.839 4.470 0.217 0.000 0.220 2 S C 0.712 175.325 174.600 0.022 0.000 0.997 2 S CA 0.569 58.769 58.200 -0.001 0.000 0.919 2 S CB -0.084 63.007 63.200 -0.182 0.000 0.778 2 S HN 0.657 nan 8.310 nan 0.000 0.523 3 R N -0.136 120.360 120.500 -0.006 0.000 2.795 3 R HA 0.653 5.123 4.340 0.217 0.000 0.275 3 R C -1.618 174.660 176.300 -0.038 0.000 0.981 3 R CA -0.698 55.384 56.100 -0.030 0.000 0.917 3 R CB 2.024 32.305 30.300 -0.032 0.000 1.202 3 R HN 0.329 nan 8.270 nan 0.000 0.469 4 I N 2.238 122.768 120.570 -0.067 0.000 2.509 4 I HA 0.269 4.569 4.170 0.217 0.000 0.293 4 I C -0.960 175.122 176.117 -0.058 0.000 1.020 4 I CA -1.208 60.057 61.300 -0.058 0.000 1.088 4 I CB 1.615 39.578 38.000 -0.062 0.000 1.267 4 I HN 0.467 nan 8.210 nan 0.000 0.430 5 L N 8.078 129.281 121.223 -0.033 0.000 2.410 5 L HA 0.349 4.819 4.340 0.217 0.000 0.273 5 L C -0.905 175.959 176.870 -0.009 0.000 1.144 5 L CA 0.472 55.303 54.840 -0.015 0.000 0.863 5 L CB 0.331 42.385 42.059 -0.008 0.000 1.140 5 L HN 0.513 nan 8.230 nan 0.000 0.463 6 L N 4.589 125.819 121.223 0.012 0.000 2.431 6 L HA 0.317 4.787 4.340 0.217 0.000 0.260 6 L C 1.550 178.443 176.870 0.038 0.000 1.098 6 L CA -0.207 54.651 54.840 0.031 0.000 0.800 6 L CB 0.829 42.930 42.059 0.070 0.000 1.210 6 L HN 0.816 nan 8.230 nan 0.000 0.465 7 N N 0.252 118.980 118.700 0.047 0.000 2.520 7 N HA -0.174 4.696 4.740 0.217 0.000 0.185 7 N C 0.630 176.181 175.510 0.069 0.000 1.068 7 N CA 0.773 53.854 53.050 0.052 0.000 0.911 7 N CB -0.151 38.372 38.487 0.060 0.000 0.961 7 N HN 0.722 nan 8.380 nan 0.000 0.446 8 N N -0.442 118.302 118.700 0.074 0.000 2.235 8 N HA 0.125 4.994 4.740 0.217 0.000 0.209 8 N C 1.102 176.643 175.510 0.053 0.000 1.122 8 N CA 0.446 53.541 53.050 0.074 0.000 0.845 8 N CB 0.232 38.759 38.487 0.066 0.000 1.004 8 N HN 0.360 nan 8.380 nan 0.000 0.499 9 G N -1.021 107.806 108.800 0.045 0.000 2.205 9 G HA2 -0.226 3.864 3.960 0.217 0.000 0.261 9 G HA3 -0.226 3.864 3.960 0.217 0.000 0.261 9 G C 0.264 175.190 174.900 0.043 0.000 0.980 9 G CA 0.279 45.400 45.100 0.035 0.000 0.632 9 G HN 0.846 nan 8.290 nan 0.000 0.533 10 A N -0.229 122.631 122.820 0.066 0.000 2.279 10 A HA 0.772 5.222 4.320 0.217 0.000 0.303 10 A C 0.272 177.913 177.584 0.095 0.000 1.108 10 A CA -0.024 52.072 52.037 0.099 0.000 0.830 10 A CB 0.675 19.771 19.000 0.161 0.000 1.106 10 A HN 0.366 nan 8.150 nan 0.000 0.493 11 K N 0.643 121.100 120.400 0.095 0.000 2.206 11 K HA 0.490 4.940 4.320 0.217 0.000 0.264 11 K C -0.817 175.746 176.600 -0.062 0.000 0.967 11 K CA -0.040 56.259 56.287 0.020 0.000 0.844 11 K CB 1.890 34.399 32.500 0.016 0.000 1.099 11 K HN 0.746 nan 8.250 nan 0.000 0.441 12 M N 4.584 124.022 119.600 -0.269 0.000 2.149 12 M HA 0.354 4.964 4.480 0.217 0.000 0.342 12 M C -2.510 173.533 176.300 -0.429 0.000 1.068 12 M CA -2.107 52.740 55.300 -0.755 0.000 0.991 12 M CB 1.486 33.596 32.600 -0.817 0.000 1.596 12 M HN 0.226 nan 8.290 nan 0.000 0.439 13 P HA 0.053 nan 4.420 nan 0.000 0.268 13 P C 0.449 177.794 177.300 0.076 0.000 1.204 13 P CA 0.041 63.125 63.100 -0.026 0.000 0.768 13 P CB 0.220 31.998 31.700 0.130 0.000 0.842 14 I N 0.670 121.292 120.570 0.087 0.000 3.111 14 I HA 0.100 4.400 4.170 0.217 0.000 0.272 14 I C 0.162 176.344 176.117 0.109 0.000 1.268 14 I CA 0.919 62.266 61.300 0.078 0.000 1.467 14 I CB -0.069 37.951 38.000 0.033 0.000 1.087 14 I HN 0.084 nan 8.210 nan 0.000 0.467 15 L N 2.270 123.595 121.223 0.170 0.000 2.343 15 L HA 0.860 5.330 4.340 0.217 0.000 0.278 15 L C -0.143 176.840 176.870 0.188 0.000 0.996 15 L CA -0.307 54.613 54.840 0.133 0.000 0.831 15 L CB 1.105 43.206 42.059 0.070 0.000 1.232 15 L HN 0.146 nan 8.230 nan 0.000 0.413 16 G N 3.609 112.419 108.800 0.016 0.000 2.730 16 G HA2 0.555 4.645 3.960 0.217 0.000 0.289 16 G HA3 0.555 4.645 3.960 0.217 0.000 0.289 16 G C -1.944 173.043 174.900 0.145 0.000 1.341 16 G CA -0.786 44.245 45.100 -0.114 0.000 0.932 16 G HN 0.567 nan 8.290 nan 0.000 0.481 17 L N 1.337 122.637 121.223 0.129 0.000 2.264 17 L HA 0.692 5.162 4.340 0.217 0.000 0.289 17 L C 0.823 177.706 176.870 0.023 0.000 1.044 17 L CA -0.230 54.626 54.840 0.026 0.000 0.807 17 L CB 0.822 42.751 42.059 -0.216 0.000 1.192 17 L HN 0.640 nan 8.230 nan 0.000 0.425 18 G N 1.988 110.819 108.800 0.050 0.000 2.503 18 G HA2 0.420 4.510 3.960 0.217 0.000 0.257 18 G HA3 0.420 4.510 3.960 0.217 0.000 0.257 18 G C 0.395 175.327 174.900 0.053 0.000 1.214 18 G CA 0.305 45.456 45.100 0.085 0.000 0.839 18 G HN 0.789 nan 8.290 nan 0.000 0.559 19 T N -2.762 111.843 114.554 0.086 0.000 3.144 19 T HA 0.063 4.543 4.350 0.217 0.000 0.290 19 T C 0.034 174.689 174.700 -0.075 0.000 0.966 19 T CA -0.535 61.595 62.100 0.051 0.000 0.907 19 T CB -0.117 68.840 68.868 0.148 0.000 1.152 19 T HN 0.460 nan 8.240 nan 0.000 0.532 20 W N 3.917 124.869 121.300 -0.580 0.000 2.308 20 W HA 0.447 5.235 4.660 0.213 0.000 0.324 20 W C 0.499 176.779 176.519 -0.398 0.000 1.387 20 W CA -0.481 56.284 57.345 -0.967 0.000 1.250 20 W CB 0.068 28.891 29.460 -1.061 0.000 1.257 20 W HN 0.432 nan 8.180 nan 0.000 0.554 21 K N 2.158 122.298 120.400 -0.432 0.000 3.553 21 K HA -0.183 4.267 4.320 0.217 0.000 0.303 21 K C 0.218 176.681 176.600 -0.228 0.000 1.327 21 K CA 1.014 57.039 56.287 -0.437 0.000 0.983 21 K CB -1.919 30.134 32.500 -0.746 0.000 1.275 21 K HN 0.365 nan 8.250 nan 0.000 0.453 22 S N 2.601 118.215 115.700 -0.143 0.000 2.443 22 S HA 0.204 4.804 4.470 0.217 0.000 0.284 22 S C -2.139 172.437 174.600 -0.041 0.000 1.206 22 S CA -0.838 57.313 58.200 -0.082 0.000 1.074 22 S CB 0.486 63.655 63.200 -0.050 0.000 0.963 22 S HN 0.014 nan 8.310 nan 0.000 0.501 23 P HA 0.148 nan 4.420 nan 0.000 0.269 23 P C -1.898 175.401 177.300 -0.001 0.000 1.209 23 P CA -1.371 61.717 63.100 -0.019 0.000 0.776 23 P CB 0.058 31.741 31.700 -0.028 0.000 0.876 24 P HA -0.180 nan 4.420 nan 0.000 0.216 24 P C 1.485 178.791 177.300 0.010 0.000 1.150 24 P CA 1.965 65.078 63.100 0.022 0.000 0.843 24 P CB -0.468 31.250 31.700 0.030 0.000 0.787 25 G N -1.123 107.678 108.800 0.003 0.000 2.559 25 G HA2 -0.199 3.891 3.960 0.217 0.000 0.216 25 G HA3 -0.199 3.891 3.960 0.217 0.000 0.216 25 G C 1.452 176.347 174.900 -0.008 0.000 1.126 25 G CA 0.431 45.530 45.100 -0.002 0.000 0.778 25 G HN 0.332 nan 8.290 nan 0.000 0.543 26 Q N -1.321 118.472 119.800 -0.013 0.000 2.179 26 Q HA 0.207 4.677 4.340 0.217 0.000 0.244 26 Q C 1.990 177.976 176.000 -0.023 0.000 0.808 26 Q CA -0.143 55.648 55.803 -0.020 0.000 0.955 26 Q CB 0.940 29.661 28.738 -0.029 0.000 1.141 26 Q HN 0.276 nan 8.270 nan 0.000 0.485 27 V N 0.522 120.427 119.914 -0.015 0.000 2.871 27 V HA -0.135 4.115 4.120 0.217 0.000 0.256 27 V C 1.762 177.846 176.094 -0.017 0.000 1.082 27 V CA 1.891 64.181 62.300 -0.017 0.000 1.105 27 V CB 0.017 31.841 31.823 0.001 0.000 0.713 27 V HN 0.339 nan 8.190 nan 0.000 0.473 28 T N 0.152 114.700 114.554 -0.010 0.000 2.708 28 T HA -0.190 4.290 4.350 0.217 0.000 0.266 28 T C 1.790 176.478 174.700 -0.021 0.000 1.037 28 T CA 1.920 64.013 62.100 -0.011 0.000 1.146 28 T CB -0.169 68.695 68.868 -0.005 0.000 0.865 28 T HN 0.517 nan 8.240 nan 0.000 0.435 29 E N 1.285 121.471 120.200 -0.022 0.000 2.106 29 E HA 0.018 4.498 4.350 0.217 0.000 0.192 29 E C 2.195 178.770 176.600 -0.042 0.000 0.984 29 E CA 1.177 57.560 56.400 -0.027 0.000 0.806 29 E CB -0.557 29.130 29.700 -0.023 0.000 0.750 29 E HN 0.428 nan 8.360 nan 0.000 0.458 30 A N -0.058 122.731 122.820 -0.051 0.000 1.883 30 A HA -0.168 4.282 4.320 0.217 0.000 0.217 30 A C 2.489 180.007 177.584 -0.110 0.000 1.186 30 A CA 1.802 53.791 52.037 -0.080 0.000 0.624 30 A CB -0.815 18.137 19.000 -0.081 0.000 0.822 30 A HN 0.195 nan 8.150 nan 0.000 0.444 31 V N -0.066 119.797 119.914 -0.084 0.000 2.358 31 V HA -0.255 3.995 4.120 0.217 0.000 0.246 31 V C 2.437 178.487 176.094 -0.073 0.000 1.047 31 V CA 2.325 64.573 62.300 -0.088 0.000 1.035 31 V CB -0.697 31.099 31.823 -0.045 0.000 0.658 31 V HN 0.545 nan 8.190 nan 0.000 0.452 32 K N -0.176 120.194 120.400 -0.050 0.000 2.009 32 K HA -0.155 4.295 4.320 0.217 0.000 0.210 32 K C 2.084 178.659 176.600 -0.042 0.000 1.049 32 K CA 1.580 57.845 56.287 -0.036 0.000 0.929 32 K CB -0.509 31.976 32.500 -0.025 0.000 0.714 32 K HN 0.294 nan 8.250 nan 0.000 0.440 33 V N 1.369 121.253 119.914 -0.051 0.000 2.343 33 V HA -0.290 3.960 4.120 0.217 0.000 0.247 33 V C 2.337 178.394 176.094 -0.061 0.000 1.051 33 V CA 2.047 64.320 62.300 -0.045 0.000 1.036 33 V CB -0.755 31.043 31.823 -0.042 0.000 0.654 33 V HN 0.406 nan 8.190 nan 0.000 0.451 34 A N -0.026 122.710 122.820 -0.139 0.000 1.892 34 A HA -0.238 4.212 4.320 0.217 0.000 0.218 34 A C 2.182 179.737 177.584 -0.049 0.000 1.188 34 A CA 2.272 54.167 52.037 -0.237 0.000 0.631 34 A CB -0.614 18.047 19.000 -0.564 0.000 0.822 34 A HN 0.517 nan 8.150 nan 0.000 0.447 35 I N -0.328 120.213 120.570 -0.048 0.000 2.315 35 I HA -0.220 4.080 4.170 0.217 0.000 0.248 35 I C 1.788 177.890 176.117 -0.026 0.000 1.117 35 I CA 1.368 62.660 61.300 -0.014 0.000 1.404 35 I CB -0.453 37.542 38.000 -0.008 0.000 1.071 35 I HN 0.261 nan 8.210 nan 0.000 0.419 36 D N 0.464 120.850 120.400 -0.024 0.000 2.117 36 D HA -0.135 4.634 4.640 0.217 0.000 0.197 36 D C 2.128 178.413 176.300 -0.025 0.000 0.987 36 D CA 1.578 55.567 54.000 -0.018 0.000 0.829 36 D CB -0.183 40.611 40.800 -0.010 0.000 0.961 36 D HN 0.351 nan 8.370 nan 0.000 0.460 37 V N -3.337 116.558 119.914 -0.031 0.000 3.623 37 V HA 0.487 4.737 4.120 0.217 0.000 0.271 37 V C 1.345 177.301 176.094 -0.230 0.000 1.248 37 V CA 1.027 63.297 62.300 -0.050 0.000 1.156 37 V CB 0.291 32.128 31.823 0.024 0.000 0.870 37 V HN 0.247 nan 8.190 nan 0.000 0.453 38 G N -1.488 107.115 108.800 -0.328 0.000 2.425 38 G HA2 -0.148 3.942 3.960 0.217 0.000 0.177 38 G HA3 -0.148 3.942 3.960 0.217 0.000 0.177 38 G C -0.297 174.199 174.900 -0.672 0.000 0.999 38 G CA -0.178 44.614 45.100 -0.514 0.000 0.723 38 G HN 0.458 nan 8.290 nan 0.000 0.491 39 Y N 1.295 121.156 120.300 -0.733 0.000 2.425 39 Y HA 0.573 5.245 4.550 0.204 0.000 0.331 39 Y C 1.682 177.551 175.900 -0.052 0.000 1.157 39 Y CA -0.057 57.851 58.100 -0.319 0.000 1.372 39 Y CB 0.763 39.121 38.460 -0.170 0.000 1.253 39 Y HN -0.033 nan 8.280 nan 0.000 0.536 40 R N 0.658 121.305 120.500 0.245 0.000 2.487 40 R HA 0.055 4.525 4.340 0.217 0.000 0.272 40 R C -0.490 176.008 176.300 0.331 0.000 0.928 40 R CA -0.013 56.224 56.100 0.229 0.000 1.077 40 R CB 0.110 30.522 30.300 0.186 0.000 1.265 40 R HN 0.771 nan 8.270 nan 0.000 0.537 41 H N 0.876 120.103 119.070 0.260 0.000 2.505 41 H HA 0.401 5.058 4.556 0.169 0.000 0.338 41 H C -0.858 174.625 175.328 0.259 0.000 1.057 41 H CA -0.646 55.574 56.048 0.286 0.000 1.202 41 H CB 1.062 30.962 29.762 0.230 0.000 1.466 41 H HN -0.202 nan 8.280 nan 0.000 0.499 42 I N 4.516 125.350 120.570 0.441 0.000 2.436 42 I HA 0.108 4.408 4.170 0.217 0.000 0.289 42 I C -0.359 175.947 176.117 0.315 0.000 1.010 42 I CA -0.638 60.812 61.300 0.251 0.000 1.098 42 I CB 1.279 39.369 38.000 0.151 0.000 1.266 42 I HN 0.732 nan 8.210 nan 0.000 0.434 43 D N 5.344 125.874 120.400 0.216 0.000 2.274 43 D HA 0.520 5.290 4.640 0.217 0.000 0.239 43 D C -0.762 175.685 176.300 0.245 0.000 1.104 43 D CA 0.129 54.278 54.000 0.248 0.000 0.840 43 D CB 0.945 41.874 40.800 0.215 0.000 1.100 43 D HN 0.533 nan 8.370 nan 0.000 0.477 44 C N 2.788 122.207 119.300 0.198 0.000 2.973 44 C HA 1.045 5.635 4.460 0.217 0.000 0.329 44 C C -0.381 174.569 174.990 -0.066 0.000 1.327 44 C CA -0.601 58.523 59.018 0.176 0.000 1.632 44 C CB 1.009 28.817 27.740 0.114 0.000 2.098 44 C HN 0.800 nan 8.230 nan 0.000 0.469 45 A N -0.873 121.781 122.820 -0.277 0.000 2.594 45 A HA 0.578 5.028 4.320 0.217 0.000 0.296 45 A C -0.084 177.335 177.584 -0.276 0.000 1.061 45 A CA -0.241 51.489 52.037 -0.510 0.000 0.689 45 A CB 0.199 18.395 19.000 -1.340 0.000 1.280 45 A HN 1.066 nan 8.150 nan 0.000 0.406 46 H N 1.417 120.381 119.070 -0.176 0.000 2.387 46 H HA -0.110 4.573 4.556 0.212 0.000 0.299 46 H C 1.587 176.750 175.328 -0.275 0.000 1.099 46 H CA 3.052 59.030 56.048 -0.116 0.000 1.315 46 H CB 0.299 30.046 29.762 -0.025 0.000 1.380 46 H HN 0.448 nan 8.280 nan 0.000 0.513 47 V N 0.224 119.772 119.914 -0.610 0.000 3.078 47 V HA -0.202 4.048 4.120 0.217 0.000 0.265 47 V C 1.111 176.971 176.094 -0.391 0.000 1.122 47 V CA 1.275 62.924 62.300 -1.085 0.000 1.141 47 V CB -0.786 30.107 31.823 -1.549 0.000 0.735 47 V HN 0.511 nan 8.190 nan 0.000 0.498 48 Y N -0.040 120.154 120.300 -0.176 0.000 2.546 48 Y HA 0.191 4.839 4.550 0.164 0.000 0.287 48 Y C 1.705 177.620 175.900 0.025 0.000 1.158 48 Y CA -0.409 57.708 58.100 0.029 0.000 1.307 48 Y CB -0.828 37.709 38.460 0.128 0.000 1.036 48 Y HN 0.435 nan 8.280 nan 0.000 0.532 49 Q N 0.344 120.191 119.800 0.079 0.000 2.494 49 Q HA -0.291 4.179 4.340 0.217 0.000 0.272 49 Q C 0.121 176.181 176.000 0.101 0.000 1.145 49 Q CA 1.007 56.854 55.803 0.074 0.000 0.943 49 Q CB -2.149 26.669 28.738 0.133 0.000 1.338 49 Q HN 0.897 nan 8.270 nan 0.000 0.492 50 N N -2.742 116.028 118.700 0.116 0.000 2.142 50 N HA 0.115 4.985 4.740 0.217 0.000 0.233 50 N C 0.506 176.073 175.510 0.095 0.000 1.335 50 N CA -0.401 52.711 53.050 0.102 0.000 0.837 50 N CB 0.487 39.039 38.487 0.108 0.000 1.238 50 N HN 0.088 nan 8.380 nan 0.000 0.501 51 E N 1.088 121.346 120.200 0.098 0.000 2.150 51 E HA -0.087 4.393 4.350 0.217 0.000 0.193 51 E C 1.050 177.686 176.600 0.061 0.000 0.985 51 E CA 0.723 57.173 56.400 0.084 0.000 0.814 51 E CB 0.019 29.776 29.700 0.094 0.000 0.752 51 E HN 0.390 nan 8.360 nan 0.000 0.466 52 N N 1.045 119.782 118.700 0.061 0.000 2.069 52 N HA -0.174 4.696 4.740 0.217 0.000 0.191 52 N C 1.640 177.170 175.510 0.032 0.000 1.031 52 N CA 1.228 54.304 53.050 0.043 0.000 0.852 52 N CB -0.074 38.441 38.487 0.047 0.000 1.018 52 N HN 0.170 nan 8.380 nan 0.000 0.423 53 E N 0.326 120.548 120.200 0.037 0.000 2.150 53 E HA -0.034 4.446 4.350 0.217 0.000 0.193 53 E C 2.138 178.751 176.600 0.022 0.000 0.985 53 E CA 0.241 56.657 56.400 0.026 0.000 0.814 53 E CB -0.205 29.512 29.700 0.027 0.000 0.752 53 E HN 0.075 nan 8.360 nan 0.000 0.466 54 V N 0.593 120.527 119.914 0.032 0.000 2.295 54 V HA -0.228 4.022 4.120 0.217 0.000 0.246 54 V C 2.279 178.381 176.094 0.013 0.000 1.049 54 V CA 2.044 64.360 62.300 0.026 0.000 1.024 54 V CB -1.174 30.677 31.823 0.046 0.000 0.648 54 V HN 0.442 nan 8.190 nan 0.000 0.447 55 G N -0.226 108.581 108.800 0.012 0.000 2.440 55 G HA2 -0.226 3.864 3.960 0.217 0.000 0.218 55 G HA3 -0.226 3.864 3.960 0.217 0.000 0.218 55 G C 1.685 176.582 174.900 -0.005 0.000 1.154 55 G CA 1.237 46.336 45.100 -0.002 0.000 0.767 55 G HN 0.376 nan 8.290 nan 0.000 0.552 56 V N 1.479 121.394 119.914 0.001 0.000 2.287 56 V HA -0.197 4.053 4.120 0.217 0.000 0.248 56 V C 3.321 179.413 176.094 -0.004 0.000 1.053 56 V CA 2.254 64.554 62.300 -0.000 0.000 1.027 56 V CB -0.865 30.960 31.823 0.003 0.000 0.646 56 V HN 0.500 nan 8.190 nan 0.000 0.447 57 A N -0.419 122.398 122.820 -0.005 0.000 1.898 57 A HA -0.125 4.325 4.320 0.217 0.000 0.216 57 A C 2.161 179.739 177.584 -0.010 0.000 1.181 57 A CA 1.734 53.766 52.037 -0.009 0.000 0.620 57 A CB -0.503 18.490 19.000 -0.012 0.000 0.819 57 A HN 0.506 nan 8.150 nan 0.000 0.442 58 I N -0.504 120.060 120.570 -0.010 0.000 2.226 58 I HA -0.314 3.986 4.170 0.217 0.000 0.245 58 I C 2.803 178.911 176.117 -0.015 0.000 1.100 58 I CA 1.836 63.128 61.300 -0.013 0.000 1.374 58 I CB -0.334 37.653 38.000 -0.021 0.000 1.057 58 I HN 0.542 nan 8.210 nan 0.000 0.413 59 Q N 0.993 120.783 119.800 -0.016 0.000 2.084 59 Q HA -0.281 4.189 4.340 0.217 0.000 0.202 59 Q C 2.179 178.173 176.000 -0.010 0.000 0.978 59 Q CA 1.834 57.628 55.803 -0.015 0.000 0.844 59 Q CB -0.067 28.663 28.738 -0.014 0.000 0.898 59 Q HN 0.494 nan 8.270 nan 0.000 0.426 60 E N -0.306 119.889 120.200 -0.008 0.000 2.072 60 E HA -0.169 4.310 4.350 0.217 0.000 0.190 60 E C 1.753 178.350 176.600 -0.005 0.000 0.982 60 E CA 0.754 57.150 56.400 -0.006 0.000 0.803 60 E CB 0.224 29.920 29.700 -0.006 0.000 0.755 60 E HN 0.161 nan 8.360 nan 0.000 0.453 61 K N 0.505 120.901 120.400 -0.006 0.000 2.211 61 K HA -0.087 4.363 4.320 0.217 0.000 0.203 61 K C 2.203 178.802 176.600 -0.002 0.000 1.050 61 K CA 0.512 56.797 56.287 -0.004 0.000 0.945 61 K CB -0.234 32.263 32.500 -0.005 0.000 0.732 61 K HN 0.263 nan 8.250 nan 0.000 0.451 62 L N 0.495 121.716 121.223 -0.004 0.000 2.056 62 L HA -0.142 4.328 4.340 0.217 0.000 0.207 62 L C 2.464 179.333 176.870 -0.001 0.000 1.078 62 L CA 0.999 55.838 54.840 -0.003 0.000 0.749 62 L CB -0.268 41.787 42.059 -0.008 0.000 0.901 62 L HN 0.017 nan 8.230 nan 0.000 0.433 63 R N 0.421 120.920 120.500 -0.003 0.000 2.081 63 R HA -0.142 4.328 4.340 0.217 0.000 0.235 63 R C 1.943 178.243 176.300 -0.001 0.000 1.131 63 R CA 1.167 57.266 56.100 -0.002 0.000 0.960 63 R CB -0.617 29.681 30.300 -0.003 0.000 0.856 63 R HN 0.472 nan 8.270 nan 0.000 0.436 64 E N 0.819 121.018 120.200 -0.001 0.000 2.478 64 E HA -0.091 4.389 4.350 0.217 0.000 0.198 64 E C -0.092 176.509 176.600 0.002 0.000 1.046 64 E CA 0.042 56.442 56.400 0.000 0.000 0.870 64 E CB 0.099 29.798 29.700 -0.001 0.000 0.818 64 E HN 0.298 nan 8.360 nan 0.000 0.527 65 Q N -1.544 118.257 119.800 0.003 0.000 2.503 65 Q HA -0.201 4.269 4.340 0.217 0.000 0.267 65 Q C 0.992 176.995 176.000 0.005 0.000 1.030 65 Q CA 0.405 56.211 55.803 0.004 0.000 1.041 65 Q CB -2.120 26.621 28.738 0.004 0.000 1.406 65 Q HN 0.203 nan 8.270 nan 0.000 0.524 66 V N -0.853 119.063 119.914 0.005 0.000 2.488 66 V HA -0.055 4.194 4.120 0.217 0.000 0.246 66 V C 1.123 177.222 176.094 0.008 0.000 1.046 66 V CA 1.672 63.975 62.300 0.005 0.000 1.053 66 V CB 0.289 32.113 31.823 0.002 0.000 0.679 66 V HN 0.407 nan 8.190 nan 0.000 0.458 67 V N -3.262 116.658 119.914 0.010 0.000 3.114 67 V HA 0.592 4.842 4.120 0.217 0.000 0.308 67 V C -0.969 175.136 176.094 0.017 0.000 1.168 67 V CA -1.361 60.949 62.300 0.017 0.000 1.015 67 V CB 2.200 34.036 31.823 0.021 0.000 1.050 67 V HN 0.093 nan 8.190 nan 0.000 0.433 68 K N 0.616 121.030 120.400 0.024 0.000 2.123 68 K HA 0.517 4.966 4.320 0.217 0.000 0.259 68 K C 0.733 177.352 176.600 0.032 0.000 0.960 68 K CA -0.951 55.351 56.287 0.026 0.000 0.872 68 K CB 2.027 34.545 32.500 0.030 0.000 1.079 68 K HN 0.774 nan 8.250 nan 0.000 0.440 69 R N 1.648 122.164 120.500 0.027 0.000 2.119 69 R HA -0.216 4.254 4.340 0.217 0.000 0.246 69 R C 1.072 177.412 176.300 0.068 0.000 1.146 69 R CA 1.966 58.079 56.100 0.023 0.000 0.962 69 R CB -0.179 30.135 30.300 0.024 0.000 0.863 69 R HN 0.575 nan 8.270 nan 0.000 0.442 70 E N 0.292 120.549 120.200 0.094 0.000 2.268 70 E HA -0.126 4.353 4.350 0.217 0.000 0.195 70 E C 1.522 178.185 176.600 0.105 0.000 0.995 70 E CA 1.328 57.798 56.400 0.117 0.000 0.836 70 E CB -0.023 29.727 29.700 0.083 0.000 0.763 70 E HN 0.556 nan 8.360 nan 0.000 0.491 71 E N -0.541 119.711 120.200 0.085 0.000 2.435 71 E HA 0.052 4.532 4.350 0.217 0.000 0.195 71 E C 0.039 176.711 176.600 0.121 0.000 1.029 71 E CA -0.026 56.429 56.400 0.092 0.000 0.865 71 E CB 0.246 29.986 29.700 0.067 0.000 0.833 71 E HN 0.171 nan 8.360 nan 0.000 0.510 72 L N 0.785 122.072 121.223 0.106 0.000 2.375 72 L HA 0.287 4.757 4.340 0.217 0.000 0.271 72 L C -0.510 176.451 176.870 0.152 0.000 1.107 72 L CA -0.536 54.374 54.840 0.116 0.000 0.806 72 L CB 0.683 42.766 42.059 0.041 0.000 1.146 72 L HN -0.005 nan 8.230 nan 0.000 0.447 73 F N 4.388 124.372 119.950 0.056 0.000 2.532 73 F HA 0.459 5.101 4.527 0.192 0.000 0.365 73 F C -0.514 175.305 175.800 0.031 0.000 1.112 73 F CA -0.652 57.359 58.000 0.018 0.000 1.082 73 F CB 0.601 39.576 39.000 -0.041 0.000 1.319 73 F HN 0.099 nan 8.300 nan 0.000 0.457 74 I N 6.456 126.929 120.570 -0.162 0.000 2.354 74 I HA 0.412 4.712 4.170 0.217 0.000 0.292 74 I C -0.462 175.609 176.117 -0.077 0.000 0.989 74 I CA -0.946 60.333 61.300 -0.035 0.000 1.188 74 I CB 1.309 39.252 38.000 -0.096 0.000 1.342 74 I HN 0.104 nan 8.210 nan 0.000 0.457 75 V N 5.172 125.146 119.914 0.100 0.000 2.495 75 V HA 0.619 4.869 4.120 0.217 0.000 0.298 75 V C 0.147 176.303 176.094 0.104 0.000 1.031 75 V CA -0.305 62.065 62.300 0.117 0.000 0.871 75 V CB 1.907 33.880 31.823 0.250 0.000 0.988 75 V HN 0.914 nan 8.190 nan 0.000 0.432 76 S N 3.590 119.361 115.700 0.118 0.000 2.806 76 S HA 0.783 5.383 4.470 0.217 0.000 0.306 76 S C -1.461 173.146 174.600 0.011 0.000 1.167 76 S CA -0.815 57.445 58.200 0.100 0.000 0.847 76 S CB 1.989 65.292 63.200 0.171 0.000 1.216 76 S HN 0.717 nan 8.310 nan 0.000 0.532 77 K N 1.246 121.564 120.400 -0.137 0.000 2.501 77 K HA 0.411 4.861 4.320 0.217 0.000 0.252 77 K C -1.676 174.774 176.600 -0.249 0.000 0.934 77 K CA -0.746 55.300 56.287 -0.401 0.000 0.797 77 K CB 1.937 34.085 32.500 -0.587 0.000 1.270 77 K HN 0.440 nan 8.250 nan 0.000 0.431 78 L N 3.858 124.793 121.223 -0.479 0.000 2.456 78 L HA 0.167 4.637 4.340 0.217 0.000 0.277 78 L C -0.122 176.894 176.870 0.243 0.000 1.124 78 L CA 0.037 54.812 54.840 -0.109 0.000 0.880 78 L CB 0.114 42.019 42.059 -0.258 0.000 1.192 78 L HN 0.652 nan 8.230 nan 0.000 0.463 79 W N 5.830 127.271 121.300 0.236 0.000 2.093 79 W HA 0.059 4.835 4.660 0.194 0.000 0.352 79 W C 0.847 177.480 176.519 0.190 0.000 1.294 79 W CA -0.858 56.609 57.345 0.203 0.000 1.290 79 W CB 1.121 30.689 29.460 0.180 0.000 1.149 79 W HN 0.658 nan 8.180 nan 0.000 0.606 80 C N 1.378 119.783 119.300 -1.492 0.000 2.410 80 C HA -0.199 4.391 4.460 0.217 0.000 0.281 80 C C 2.425 176.897 174.990 -0.863 0.000 1.318 80 C CA 1.837 59.955 59.018 -1.501 0.000 1.776 80 C CB -1.817 24.324 27.740 -2.664 0.000 1.942 80 C HN 0.725 nan 8.230 nan 0.000 0.508 81 T N -3.481 110.755 114.554 -0.530 0.000 3.169 81 T HA 0.050 4.530 4.350 0.217 0.000 0.250 81 T C 0.443 174.912 174.700 -0.386 0.000 1.111 81 T CA 0.590 62.499 62.100 -0.318 0.000 1.010 81 T CB -0.495 68.245 68.868 -0.214 0.000 0.984 81 T HN 0.610 nan 8.240 nan 0.000 0.537 82 Y N -0.351 120.021 120.300 0.119 0.000 2.716 82 Y HA 0.418 5.096 4.550 0.213 0.000 0.260 82 Y C 1.631 177.637 175.900 0.175 0.000 1.141 82 Y CA -1.362 56.829 58.100 0.152 0.000 1.168 82 Y CB -0.351 38.203 38.460 0.157 0.000 1.189 82 Y HN 0.395 nan 8.280 nan 0.000 0.549 83 H N -0.356 118.745 119.070 0.052 0.000 2.529 83 H HA 0.016 4.700 4.556 0.212 0.000 0.277 83 H C 0.180 175.544 175.328 0.061 0.000 0.999 83 H CA 0.159 56.231 56.048 0.040 0.000 1.256 83 H CB 0.556 30.308 29.762 -0.016 0.000 1.402 83 H HN 0.301 nan 8.280 nan 0.000 0.566 84 E N 1.409 121.718 120.200 0.181 0.000 2.414 84 E HA -0.068 4.412 4.350 0.217 0.000 0.263 84 E C 1.264 177.923 176.600 0.098 0.000 1.000 84 E CA 0.001 56.473 56.400 0.120 0.000 0.914 84 E CB 0.711 30.471 29.700 0.099 0.000 0.948 84 E HN 0.453 nan 8.360 nan 0.000 0.444 85 K N 1.832 122.275 120.400 0.071 0.000 2.209 85 K HA -0.124 4.326 4.320 0.217 0.000 0.204 85 K C 1.623 178.252 176.600 0.048 0.000 1.048 85 K CA 1.365 57.681 56.287 0.050 0.000 0.940 85 K CB -0.103 32.420 32.500 0.037 0.000 0.729 85 K HN 0.506 nan 8.250 nan 0.000 0.451 86 G N 1.297 110.130 108.800 0.055 0.000 2.559 86 G HA2 -0.066 4.024 3.960 0.217 0.000 0.216 86 G HA3 -0.066 4.024 3.960 0.217 0.000 0.216 86 G C 1.311 176.252 174.900 0.068 0.000 1.126 86 G CA 0.257 45.388 45.100 0.052 0.000 0.778 86 G HN 0.215 nan 8.290 nan 0.000 0.543 87 L N -0.249 121.034 121.223 0.100 0.000 2.638 87 L HA 0.166 4.636 4.340 0.217 0.000 0.232 87 L C 2.467 179.406 176.870 0.116 0.000 1.099 87 L CA -0.143 54.787 54.840 0.150 0.000 0.883 87 L CB 0.286 42.499 42.059 0.256 0.000 1.136 87 L HN -0.001 nan 8.230 nan 0.000 0.492 88 V N 0.709 120.673 119.914 0.084 0.000 2.307 88 V HA -0.288 3.962 4.120 0.217 0.000 0.245 88 V C 2.568 178.668 176.094 0.008 0.000 1.045 88 V CA 1.963 64.301 62.300 0.064 0.000 1.024 88 V CB -0.372 31.475 31.823 0.039 0.000 0.651 88 V HN 0.415 nan 8.190 nan 0.000 0.449 89 K N 0.122 120.510 120.400 -0.020 0.000 2.057 89 K HA -0.124 4.326 4.320 0.217 0.000 0.206 89 K C 2.166 178.711 176.600 -0.091 0.000 1.050 89 K CA 1.496 57.743 56.287 -0.066 0.000 0.935 89 K CB -0.578 31.889 32.500 -0.055 0.000 0.715 89 K HN 0.487 nan 8.250 nan 0.000 0.439 90 G N 0.459 109.220 108.800 -0.066 0.000 2.440 90 G HA2 -0.278 3.812 3.960 0.217 0.000 0.218 90 G HA3 -0.278 3.812 3.960 0.217 0.000 0.218 90 G C 1.546 176.338 174.900 -0.179 0.000 1.154 90 G CA 0.966 46.013 45.100 -0.088 0.000 0.767 90 G HN 0.436 nan 8.290 nan 0.000 0.552 91 A N -0.202 122.474 122.820 -0.240 0.000 1.898 91 A HA -0.090 4.360 4.320 0.217 0.000 0.216 91 A C 2.584 180.002 177.584 -0.277 0.000 1.181 91 A CA 1.775 53.546 52.037 -0.444 0.000 0.620 91 A CB -1.208 17.464 19.000 -0.546 0.000 0.819 91 A HN 0.493 nan 8.150 nan 0.000 0.442 92 C N -0.485 118.693 119.300 -0.203 0.000 2.432 92 C HA -0.157 4.432 4.460 0.217 0.000 0.277 92 C C 2.815 177.622 174.990 -0.306 0.000 1.249 92 C CA 1.676 60.458 59.018 -0.392 0.000 1.725 92 C CB -1.444 25.990 27.740 -0.511 0.000 2.028 92 C HN 0.691 nan 8.230 nan 0.000 0.477 93 Q N 0.061 119.729 119.800 -0.221 0.000 2.170 93 Q HA -0.206 4.264 4.340 0.217 0.000 0.203 93 Q C 2.181 178.095 176.000 -0.144 0.000 0.976 93 Q CA 1.696 57.400 55.803 -0.165 0.000 0.858 93 Q CB -0.181 28.485 28.738 -0.120 0.000 0.907 93 Q HN 0.560 nan 8.270 nan 0.000 0.433 94 K N 0.503 120.803 120.400 -0.167 0.000 2.057 94 K HA -0.096 4.354 4.320 0.217 0.000 0.207 94 K C 1.914 178.454 176.600 -0.100 0.000 1.049 94 K CA 1.800 58.005 56.287 -0.137 0.000 0.931 94 K CB -0.605 31.766 32.500 -0.216 0.000 0.714 94 K HN -0.000 nan 8.250 nan 0.000 0.440 95 T N 1.272 115.745 114.554 -0.135 0.000 2.708 95 T HA -0.057 4.423 4.350 0.217 0.000 0.266 95 T C 1.699 176.353 174.700 -0.076 0.000 1.037 95 T CA 1.540 63.603 62.100 -0.062 0.000 1.146 95 T CB -0.217 68.623 68.868 -0.047 0.000 0.865 95 T HN 0.134 nan 8.240 nan 0.000 0.435 96 L N 0.657 121.802 121.223 -0.130 0.000 2.042 96 L HA -0.127 4.343 4.340 0.217 0.000 0.210 96 L C 2.851 179.672 176.870 -0.081 0.000 1.076 96 L CA 1.252 56.018 54.840 -0.124 0.000 0.749 96 L CB -0.564 41.407 42.059 -0.146 0.000 0.893 96 L HN 0.280 nan 8.230 nan 0.000 0.432 97 S N -0.373 115.287 115.700 -0.067 0.000 2.356 97 S HA -0.205 4.395 4.470 0.217 0.000 0.223 97 S C 1.654 176.241 174.600 -0.021 0.000 1.032 97 S CA 1.634 59.810 58.200 -0.041 0.000 1.005 97 S CB -0.201 62.979 63.200 -0.033 0.000 0.867 97 S HN 0.386 nan 8.310 nan 0.000 0.449 98 D N 1.276 121.673 120.400 -0.006 0.000 2.123 98 D HA -0.047 4.723 4.640 0.217 0.000 0.196 98 D C 1.783 178.087 176.300 0.006 0.000 0.992 98 D CA 1.032 55.044 54.000 0.019 0.000 0.833 98 D CB -0.404 40.431 40.800 0.059 0.000 0.954 98 D HN 0.399 nan 8.370 nan 0.000 0.455 99 L N -0.273 120.943 121.223 -0.013 0.000 2.478 99 L HA 0.004 4.474 4.340 0.217 0.000 0.223 99 L C 0.426 177.271 176.870 -0.041 0.000 1.140 99 L CA 0.295 55.120 54.840 -0.025 0.000 0.842 99 L CB -0.243 41.789 42.059 -0.045 0.000 0.953 99 L HN 0.005 nan 8.230 nan 0.000 0.452 100 K N 0.101 120.476 120.400 -0.043 0.000 3.117 100 K HA -0.164 4.286 4.320 0.217 0.000 0.269 100 K C -0.593 175.966 176.600 -0.067 0.000 1.098 100 K CA 0.436 56.696 56.287 -0.045 0.000 0.785 100 K CB -1.750 30.732 32.500 -0.030 0.000 1.242 100 K HN 0.245 nan 8.250 nan 0.000 0.491 101 L N -0.119 121.047 121.223 -0.096 0.000 2.313 101 L HA 0.370 4.840 4.340 0.217 0.000 0.268 101 L C 1.159 177.958 176.870 -0.119 0.000 1.010 101 L CA -0.736 54.018 54.840 -0.144 0.000 0.814 101 L CB 1.202 43.126 42.059 -0.225 0.000 1.304 101 L HN 0.133 nan 8.230 nan 0.000 0.441 102 D N -1.341 118.995 120.400 -0.108 0.000 2.407 102 D HA 0.063 4.833 4.640 0.217 0.000 0.208 102 D C -0.328 176.007 176.300 0.059 0.000 1.083 102 D CA 0.267 54.257 54.000 -0.016 0.000 0.844 102 D CB 0.183 41.006 40.800 0.040 0.000 0.967 102 D HN 0.420 nan 8.370 nan 0.000 0.506 103 Y N -1.679 118.552 120.300 -0.116 0.000 2.625 103 Y HA 0.625 5.305 4.550 0.215 0.000 0.338 103 Y C -1.682 174.119 175.900 -0.165 0.000 1.123 103 Y CA -1.633 56.378 58.100 -0.148 0.000 1.046 103 Y CB 1.046 39.422 38.460 -0.139 0.000 1.299 103 Y HN -0.248 nan 8.280 nan 0.000 0.464 104 L N 2.257 123.416 121.223 -0.107 0.000 2.331 104 L HA 0.382 4.852 4.340 0.217 0.000 0.275 104 L C 0.210 177.026 176.870 -0.090 0.000 1.022 104 L CA -0.725 54.001 54.840 -0.190 0.000 0.812 104 L CB 1.689 43.644 42.059 -0.173 0.000 1.257 104 L HN 0.834 nan 8.230 nan 0.000 0.435 105 D N 1.404 121.627 120.400 -0.296 0.000 2.234 105 D HA 0.032 4.802 4.640 0.217 0.000 0.205 105 D C -0.077 175.987 176.300 -0.393 0.000 0.962 105 D CA 1.251 54.965 54.000 -0.476 0.000 0.855 105 D CB 0.744 40.777 40.800 -1.279 0.000 0.951 105 D HN 0.078 nan 8.370 nan 0.000 0.500 106 L N -0.155 120.918 121.223 -0.249 0.000 2.526 106 L HA 0.338 4.808 4.340 0.217 0.000 0.263 106 L C -2.127 174.790 176.870 0.080 0.000 0.943 106 L CA -0.902 53.919 54.840 -0.032 0.000 0.859 106 L CB 2.212 44.335 42.059 0.106 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 4.905 125.152 120.300 -0.088 0.000 2.361 107 Y HA 0.763 5.446 4.550 0.222 0.000 0.337 107 Y C -1.568 174.285 175.900 -0.078 0.000 0.965 107 Y CA -1.048 56.994 58.100 -0.096 0.000 1.091 107 Y CB 1.595 39.978 38.460 -0.128 0.000 1.182 107 Y HN 0.585 nan 8.280 nan 0.000 0.450 108 L N 6.398 127.418 121.223 -0.339 0.000 2.334 108 L HA 0.551 5.021 4.340 0.217 0.000 0.273 108 L C -0.425 176.222 176.870 -0.372 0.000 1.013 108 L CA -1.105 53.571 54.840 -0.275 0.000 0.816 108 L CB 2.125 44.065 42.059 -0.197 0.000 1.278 108 L HN 0.520 nan 8.230 nan 0.000 0.431 109 I N 1.632 122.080 120.570 -0.204 0.000 2.494 109 I HA -0.043 4.257 4.170 0.217 0.000 0.289 109 I C 1.265 177.394 176.117 0.020 0.000 1.106 109 I CA 0.187 61.426 61.300 -0.102 0.000 1.369 109 I CB 0.458 38.466 38.000 0.013 0.000 1.410 109 I HN 0.721 nan 8.210 nan 0.000 0.523 110 H N 5.919 124.957 119.070 -0.054 0.000 2.321 110 H HA -0.060 4.650 4.556 0.256 0.000 0.300 110 H C -0.277 174.895 175.328 -0.261 0.000 1.087 110 H CA 1.214 57.211 56.048 -0.085 0.000 1.319 110 H CB 0.435 30.268 29.762 0.119 0.000 1.379 110 H HN 0.531 nan 8.280 nan 0.000 0.501 111 W N -1.264 120.092 121.300 0.092 0.000 3.033 111 W HA 0.270 5.097 4.660 0.280 0.000 0.336 111 W C -1.791 174.707 176.519 -0.035 0.000 1.173 111 W CA -2.164 55.151 57.345 -0.050 0.000 1.185 111 W CB 1.244 30.471 29.460 -0.388 0.000 1.425 111 W HN -0.126 nan 8.180 nan 0.000 0.536 112 P HA -0.043 nan 4.420 nan 0.000 0.233 112 P C 0.479 177.662 177.300 -0.196 0.000 1.167 112 P CA 0.930 63.814 63.100 -0.360 0.000 0.770 112 P CB 0.004 31.084 31.700 -1.033 0.000 0.837 113 T N -1.682 112.641 114.554 -0.384 0.000 2.749 113 T HA 0.565 5.045 4.350 0.217 0.000 0.295 113 T C 0.670 174.811 174.700 -0.932 0.000 0.936 113 T CA -0.725 60.929 62.100 -0.745 0.000 1.060 113 T CB 1.315 69.554 68.868 -1.048 0.000 0.904 113 T HN 0.002 nan 8.240 nan 0.000 0.500 114 G N 2.668 111.129 108.800 -0.564 0.000 2.395 114 G HA2 0.563 4.653 3.960 0.217 0.000 0.283 114 G HA3 0.563 4.653 3.960 0.217 0.000 0.283 114 G C -0.918 173.939 174.900 -0.071 0.000 1.178 114 G CA -0.627 44.043 45.100 -0.716 0.000 0.837 114 G HN 0.588 nan 8.290 nan 0.000 0.518 115 F N 0.267 119.998 119.950 -0.365 0.000 2.470 115 F HA 0.461 5.122 4.527 0.223 0.000 0.329 115 F C 0.803 176.514 175.800 -0.147 0.000 1.072 115 F CA -2.071 55.802 58.000 -0.212 0.000 0.989 115 F CB 1.765 40.599 39.000 -0.276 0.000 1.193 115 F HN 0.360 nan 8.300 nan 0.000 0.481 116 K N 4.447 124.908 120.400 0.102 0.000 2.473 116 K HA -0.004 4.446 4.320 0.217 0.000 0.277 116 K C -2.471 174.141 176.600 0.019 0.000 1.052 116 K CA -0.857 55.451 56.287 0.035 0.000 1.114 116 K CB 0.089 32.594 32.500 0.008 0.000 0.869 116 K HN 0.193 nan 8.250 nan 0.000 0.481 117 P HA 0.182 nan 4.420 nan 0.000 0.271 117 P C -0.142 177.146 177.300 -0.020 0.000 1.218 117 P CA -0.021 63.057 63.100 -0.038 0.000 0.780 117 P CB 1.147 32.841 31.700 -0.010 0.000 0.901 118 G N 1.322 110.101 108.800 -0.035 0.000 2.359 118 G HA2 -0.016 4.074 3.960 0.217 0.000 0.293 118 G HA3 -0.016 4.074 3.960 0.217 0.000 0.293 118 G C 0.167 175.060 174.900 -0.012 0.000 1.300 118 G CA -0.589 44.507 45.100 -0.007 0.000 0.888 118 G HN 0.274 nan 8.290 nan 0.000 0.541 119 K N -0.285 120.105 120.400 -0.016 0.000 2.155 119 K HA 0.037 4.487 4.320 0.217 0.000 0.203 119 K C 0.845 177.342 176.600 -0.172 0.000 1.052 119 K CA 0.477 56.728 56.287 -0.060 0.000 0.948 119 K CB 0.122 32.593 32.500 -0.049 0.000 0.728 119 K HN 0.456 nan 8.250 nan 0.000 0.448 120 E N 0.348 120.496 120.200 -0.087 0.000 2.338 120 E HA -0.010 4.470 4.350 0.217 0.000 0.272 120 E C 0.404 177.049 176.600 0.075 0.000 1.029 120 E CA -0.045 56.316 56.400 -0.064 0.000 0.872 120 E CB 0.549 30.270 29.700 0.035 0.000 1.015 120 E HN -0.048 nan 8.360 nan 0.000 0.417 121 F N 2.296 122.344 119.950 0.163 0.000 2.367 121 F HA 0.034 4.700 4.527 0.231 0.000 0.298 121 F C 0.909 176.776 175.800 0.111 0.000 1.094 121 F CA 0.469 58.552 58.000 0.138 0.000 1.409 121 F CB 0.030 38.944 39.000 -0.143 0.000 1.064 121 F HN 0.298 nan 8.300 nan 0.000 0.528 122 F N 1.755 121.957 119.950 0.420 0.000 2.531 122 F HA 0.336 4.989 4.527 0.209 0.000 0.333 122 F C -2.379 173.442 175.800 0.035 0.000 1.292 122 F CA -2.643 55.498 58.000 0.235 0.000 1.184 122 F CB 0.194 39.306 39.000 0.187 0.000 1.426 122 F HN -0.274 nan 8.300 nan 0.000 0.559 123 P HA 0.219 nan 4.420 nan 0.000 0.276 123 P C -0.708 176.552 177.300 -0.067 0.000 1.235 123 P CA 0.226 63.332 63.100 0.011 0.000 0.772 123 P CB 1.649 33.347 31.700 -0.003 0.000 0.871 124 L N 2.484 123.688 121.223 -0.033 0.000 2.333 124 L HA 0.444 4.914 4.340 0.217 0.000 0.263 124 L C 0.790 177.633 176.870 -0.045 0.000 1.014 124 L CA -1.094 53.712 54.840 -0.057 0.000 0.820 124 L CB 1.575 43.611 42.059 -0.038 0.000 1.352 124 L HN 0.312 nan 8.230 nan 0.000 0.421 125 D N -0.809 119.560 120.400 -0.052 0.000 2.425 125 D HA 0.073 4.843 4.640 0.217 0.000 0.274 125 D C 0.610 176.892 176.300 -0.030 0.000 1.242 125 D CA -0.425 53.551 54.000 -0.039 0.000 1.060 125 D CB 0.524 41.298 40.800 -0.044 0.000 1.112 125 D HN 0.534 nan 8.370 nan 0.000 0.561 126 E N -1.317 118.868 120.200 -0.025 0.000 2.265 126 E HA -0.123 4.356 4.350 0.217 0.000 0.196 126 E C 1.235 177.822 176.600 -0.022 0.000 0.996 126 E CA 1.229 57.617 56.400 -0.020 0.000 0.832 126 E CB 0.005 29.695 29.700 -0.017 0.000 0.756 126 E HN 0.447 nan 8.360 nan 0.000 0.491 127 S N -1.582 114.101 115.700 -0.028 0.000 2.597 127 S HA 0.257 4.857 4.470 0.217 0.000 0.224 127 S C 1.333 175.912 174.600 -0.036 0.000 0.955 127 S CA 0.300 58.482 58.200 -0.029 0.000 0.933 127 S CB 0.652 63.833 63.200 -0.031 0.000 0.788 127 S HN 0.328 nan 8.310 nan 0.000 0.488 128 G N 1.439 110.215 108.800 -0.039 0.000 2.176 128 G HA2 -0.234 3.856 3.960 0.217 0.000 0.253 128 G HA3 -0.234 3.856 3.960 0.217 0.000 0.253 128 G C -0.141 174.720 174.900 -0.064 0.000 0.979 128 G CA -0.108 44.965 45.100 -0.045 0.000 0.641 128 G HN 0.566 nan 8.290 nan 0.000 0.530 129 N N 0.316 118.974 118.700 -0.070 0.000 2.530 129 N HA 0.346 5.216 4.740 0.217 0.000 0.273 129 N C 0.367 175.803 175.510 -0.123 0.000 1.173 129 N CA 0.012 53.007 53.050 -0.092 0.000 0.967 129 N CB 2.172 40.610 38.487 -0.082 0.000 1.109 129 N HN 0.216 nan 8.380 nan 0.000 0.453 130 V N 2.439 122.249 119.914 -0.173 0.000 2.637 130 V HA 0.022 4.272 4.120 0.217 0.000 0.296 130 V C -0.070 175.883 176.094 -0.234 0.000 1.046 130 V CA -0.297 61.828 62.300 -0.293 0.000 1.066 130 V CB 0.902 32.391 31.823 -0.557 0.000 0.968 130 V HN 0.300 nan 8.190 nan 0.000 0.483 131 V N 10.223 130.003 119.914 -0.225 0.000 2.408 131 V HA 0.321 4.571 4.120 0.217 0.000 0.267 131 V C -1.854 174.184 176.094 -0.094 0.000 1.047 131 V CA -1.185 61.037 62.300 -0.131 0.000 0.937 131 V CB 0.954 32.725 31.823 -0.087 0.000 0.999 131 V HN 0.867 nan 8.190 nan 0.000 0.472 132 P HA 0.335 nan 4.420 nan 0.000 0.279 132 P C -0.522 176.800 177.300 0.037 0.000 1.276 132 P CA -0.410 62.718 63.100 0.048 0.000 0.801 132 P CB 1.008 32.573 31.700 -0.226 0.000 1.127 133 S N -1.631 114.120 115.700 0.086 0.000 2.621 133 S HA 0.360 4.960 4.470 0.217 0.000 0.302 133 S C -0.292 174.323 174.600 0.024 0.000 1.093 133 S CA -0.595 57.629 58.200 0.039 0.000 1.017 133 S CB 0.885 64.109 63.200 0.040 0.000 1.077 133 S HN 0.358 nan 8.310 nan 0.000 0.517 134 D N 1.595 122.006 120.400 0.018 0.000 2.845 134 D HA 0.287 5.057 4.640 0.217 0.000 0.235 134 D C 0.235 176.560 176.300 0.043 0.000 1.158 134 D CA -0.155 53.854 54.000 0.016 0.000 0.990 134 D CB -0.529 40.275 40.800 0.006 0.000 1.094 134 D HN 0.687 nan 8.370 nan 0.000 0.486 135 T N -0.699 113.896 114.554 0.068 0.000 2.942 135 T HA 0.549 5.029 4.350 0.217 0.000 0.289 135 T C -0.132 174.634 174.700 0.111 0.000 1.044 135 T CA -1.175 60.985 62.100 0.100 0.000 1.023 135 T CB 1.664 70.622 68.868 0.150 0.000 1.123 135 T HN 0.291 nan 8.240 nan 0.000 0.512 136 N N 0.731 119.499 118.700 0.113 0.000 2.312 136 N HA 0.285 5.155 4.740 0.217 0.000 0.296 136 N C 1.243 176.830 175.510 0.128 0.000 1.193 136 N CA -1.036 52.075 53.050 0.103 0.000 0.773 136 N CB 2.301 40.829 38.487 0.068 0.000 1.435 136 N HN 0.838 nan 8.380 nan 0.000 0.484 137 I N -1.191 119.449 120.570 0.116 0.000 2.394 137 I HA -0.160 4.140 4.170 0.217 0.000 0.251 137 I C 1.280 177.514 176.117 0.196 0.000 1.136 137 I CA 0.968 62.370 61.300 0.170 0.000 1.425 137 I CB -0.139 37.962 38.000 0.168 0.000 1.079 137 I HN 0.408 nan 8.210 nan 0.000 0.425 138 L N 1.063 122.373 121.223 0.144 0.000 2.093 138 L HA -0.146 4.324 4.340 0.217 0.000 0.208 138 L C 2.227 179.210 176.870 0.188 0.000 1.085 138 L CA 1.230 56.171 54.840 0.169 0.000 0.755 138 L CB -0.793 41.330 42.059 0.107 0.000 0.904 138 L HN 0.244 nan 8.230 nan 0.000 0.435 139 D N -0.721 119.760 120.400 0.135 0.000 2.149 139 D HA -0.121 4.649 4.640 0.217 0.000 0.201 139 D C 2.212 178.573 176.300 0.101 0.000 0.972 139 D CA 1.380 55.444 54.000 0.107 0.000 0.835 139 D CB -0.138 40.711 40.800 0.082 0.000 0.966 139 D HN 0.210 nan 8.370 nan 0.000 0.476 140 T N 0.292 114.911 114.554 0.109 0.000 2.746 140 T HA -0.165 4.315 4.350 0.217 0.000 0.267 140 T C 1.655 176.403 174.700 0.081 0.000 1.039 140 T CA 0.711 62.840 62.100 0.048 0.000 1.142 140 T CB -0.296 68.541 68.868 -0.050 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.946 123.242 121.300 -0.006 0.000 2.338 141 W HA -0.165 4.617 4.660 0.202 0.000 0.304 141 W C 2.518 179.048 176.519 0.019 0.000 1.212 141 W CA 1.227 58.572 57.345 -0.001 0.000 1.264 141 W CB -0.390 29.083 29.460 0.022 0.000 1.142 141 W HN 0.302 nan 8.180 nan 0.000 0.512 142 A N 0.818 123.689 122.820 0.085 0.000 1.933 142 A HA -0.098 4.352 4.320 0.217 0.000 0.218 142 A C 2.109 179.639 177.584 -0.088 0.000 1.175 142 A CA 2.475 54.509 52.037 -0.004 0.000 0.628 142 A CB -1.232 17.807 19.000 0.065 0.000 0.814 142 A HN 0.316 nan 8.150 nan 0.000 0.444 143 A N -0.943 121.837 122.820 -0.068 0.000 1.969 143 A HA -0.047 4.403 4.320 0.217 0.000 0.218 143 A C 2.138 179.632 177.584 -0.150 0.000 1.169 143 A CA 1.659 53.651 52.037 -0.075 0.000 0.635 143 A CB -0.428 18.554 19.000 -0.030 0.000 0.810 143 A HN 0.445 nan 8.150 nan 0.000 0.445 144 M N -0.352 119.087 119.600 -0.268 0.000 2.175 144 M HA -0.117 4.493 4.480 0.217 0.000 0.264 144 M C 1.807 177.841 176.300 -0.443 0.000 1.063 144 M CA 1.284 56.361 55.300 -0.372 0.000 1.119 144 M CB -1.299 30.944 32.600 -0.595 0.000 1.377 144 M HN 0.530 nan 8.290 nan 0.000 0.415 145 E N 0.232 120.133 120.200 -0.498 0.000 2.118 145 E HA -0.189 4.291 4.350 0.217 0.000 0.195 145 E C 1.924 178.433 176.600 -0.151 0.000 0.992 145 E CA 0.875 57.100 56.400 -0.292 0.000 0.804 145 E CB -0.096 29.549 29.700 -0.093 0.000 0.741 145 E HN 0.533 nan 8.360 nan 0.000 0.458 146 E N 0.554 120.682 120.200 -0.121 0.000 2.153 146 E HA -0.174 4.306 4.350 0.217 0.000 0.194 146 E C 2.200 178.735 176.600 -0.108 0.000 0.988 146 E CA 0.671 57.026 56.400 -0.074 0.000 0.811 146 E CB -0.035 29.630 29.700 -0.058 0.000 0.746 146 E HN 0.323 nan 8.360 nan 0.000 0.466 147 L N 0.290 121.420 121.223 -0.155 0.000 2.093 147 L HA -0.162 4.308 4.340 0.217 0.000 0.208 147 L C 2.502 179.253 176.870 -0.199 0.000 1.085 147 L CA 0.646 55.385 54.840 -0.169 0.000 0.755 147 L CB -0.519 41.431 42.059 -0.182 0.000 0.904 147 L HN 0.008 nan 8.230 nan 0.000 0.435 148 V N -0.369 119.376 119.914 -0.282 0.000 2.295 148 V HA -0.277 3.973 4.120 0.217 0.000 0.246 148 V C 2.018 177.988 176.094 -0.207 0.000 1.049 148 V CA 1.895 63.979 62.300 -0.361 0.000 1.024 148 V CB -0.544 30.794 31.823 -0.808 0.000 0.648 148 V HN 0.397 nan 8.190 nan 0.000 0.447 149 D N -0.049 120.286 120.400 -0.107 0.000 2.264 149 D HA -0.118 4.652 4.640 0.217 0.000 0.208 149 D C 2.023 178.300 176.300 -0.038 0.000 0.966 149 D CA 0.958 54.955 54.000 -0.005 0.000 0.864 149 D CB -0.093 40.739 40.800 0.053 0.000 0.933 149 D HN 0.597 nan 8.370 nan 0.000 0.499 150 E N -0.828 119.330 120.200 -0.069 0.000 2.479 150 E HA 0.245 4.725 4.350 0.217 0.000 0.193 150 E C 1.156 177.708 176.600 -0.079 0.000 1.049 150 E CA 0.273 56.633 56.400 -0.066 0.000 0.870 150 E CB 0.611 30.269 29.700 -0.070 0.000 0.944 150 E HN 0.199 nan 8.360 nan 0.000 0.492 151 G N 1.268 110.008 108.800 -0.100 0.000 2.143 151 G HA2 -0.298 3.792 3.960 0.217 0.000 0.249 151 G HA3 -0.298 3.792 3.960 0.217 0.000 0.249 151 G C 0.866 175.707 174.900 -0.097 0.000 0.981 151 G CA 0.289 45.325 45.100 -0.107 0.000 0.665 151 G HN 0.273 nan 8.290 nan 0.000 0.528 152 L N -0.470 120.687 121.223 -0.111 0.000 2.179 152 L HA 0.239 4.709 4.340 0.217 0.000 0.208 152 L C 1.479 178.282 176.870 -0.113 0.000 1.096 152 L CA 1.625 56.396 54.840 -0.115 0.000 0.779 152 L CB -0.392 41.564 42.059 -0.172 0.000 0.922 152 L HN 0.582 nan 8.230 nan 0.000 0.443 153 V N -4.317 115.513 119.914 -0.141 0.000 2.925 153 V HA 0.325 4.575 4.120 0.217 0.000 0.311 153 V C 0.285 176.296 176.094 -0.139 0.000 1.104 153 V CA -0.954 61.270 62.300 -0.127 0.000 0.954 153 V CB 2.245 33.970 31.823 -0.165 0.000 1.022 153 V HN 0.044 nan 8.190 nan 0.000 0.427 154 K N 2.151 122.487 120.400 -0.107 0.000 2.314 154 K HA 0.652 5.102 4.320 0.217 0.000 0.198 154 K C 0.535 177.054 176.600 -0.135 0.000 1.045 154 K CA 1.133 57.338 56.287 -0.136 0.000 0.988 154 K CB 0.830 33.260 32.500 -0.117 0.000 0.783 154 K HN 1.053 nan 8.250 nan 0.000 0.484 155 A N 1.354 124.106 122.820 -0.115 0.000 2.594 155 A HA 0.619 5.069 4.320 0.217 0.000 0.295 155 A C -1.221 176.324 177.584 -0.064 0.000 1.071 155 A CA -0.950 51.042 52.037 -0.075 0.000 0.685 155 A CB 1.103 20.118 19.000 0.026 0.000 1.285 155 A HN 0.215 nan 8.150 nan 0.000 0.405 156 I N -1.035 119.506 120.570 -0.049 0.000 2.892 156 I HA 1.009 5.309 4.170 0.217 0.000 0.306 156 I C 0.168 176.392 176.117 0.178 0.000 1.078 156 I CA -0.785 60.496 61.300 -0.031 0.000 1.032 156 I CB 2.269 40.079 38.000 -0.316 0.000 1.229 156 I HN 0.996 nan 8.210 nan 0.000 0.435 157 G N 3.592 112.498 108.800 0.177 0.000 2.731 157 G HA2 0.680 4.770 3.960 0.217 0.000 0.309 157 G HA3 0.680 4.770 3.960 0.217 0.000 0.309 157 G C -1.284 173.643 174.900 0.045 0.000 1.273 157 G CA -0.743 44.470 45.100 0.188 0.000 0.798 157 G HN 0.969 nan 8.290 nan 0.000 0.509 158 I N -2.654 117.808 120.570 -0.180 0.000 3.074 158 I HA 0.890 5.190 4.170 0.217 0.000 0.310 158 I C -0.996 174.963 176.117 -0.262 0.000 1.153 158 I CA -1.049 59.972 61.300 -0.465 0.000 0.993 158 I CB 2.106 39.364 38.000 -1.236 0.000 1.237 158 I HN 0.651 nan 8.210 nan 0.000 0.443 159 S N 2.065 117.661 115.700 -0.173 0.000 2.540 159 S HA 0.431 5.031 4.470 0.217 0.000 0.275 159 S C -0.215 174.423 174.600 0.063 0.000 1.123 159 S CA -0.461 57.713 58.200 -0.044 0.000 0.907 159 S CB 0.975 64.107 63.200 -0.114 0.000 1.081 159 S HN 0.917 nan 8.310 nan 0.000 0.476 160 N N 1.049 119.772 118.700 0.038 0.000 2.714 160 N HA -0.155 4.715 4.740 0.217 0.000 0.250 160 N C -1.156 174.463 175.510 0.182 0.000 1.117 160 N CA 0.901 53.981 53.050 0.051 0.000 0.719 160 N CB -1.391 36.830 38.487 -0.442 0.000 1.081 160 N HN 0.453 nan 8.380 nan 0.000 0.557 161 F N 1.850 121.774 119.950 -0.043 0.000 2.410 161 F HA 0.237 4.893 4.527 0.215 0.000 0.348 161 F C 1.434 177.237 175.800 0.005 0.000 1.106 161 F CA -1.246 56.727 58.000 -0.046 0.000 1.163 161 F CB 0.598 39.568 39.000 -0.051 0.000 1.129 161 F HN 0.078 nan 8.300 nan 0.000 0.516 162 N N 2.011 120.750 118.700 0.065 0.000 2.347 162 N HA -0.026 4.844 4.740 0.217 0.000 0.253 162 N C 1.204 176.729 175.510 0.026 0.000 1.274 162 N CA -0.037 53.057 53.050 0.074 0.000 0.941 162 N CB -0.016 38.469 38.487 -0.004 0.000 1.200 162 N HN 0.659 nan 8.380 nan 0.000 0.514 163 H N -0.395 118.551 119.070 -0.206 0.000 2.457 163 H HA 0.011 4.695 4.556 0.214 0.000 0.294 163 H C 1.291 176.353 175.328 -0.443 0.000 1.064 163 H CA 1.094 56.857 56.048 -0.475 0.000 1.330 163 H CB -0.310 28.934 29.762 -0.864 0.000 1.395 163 H HN 0.517 nan 8.280 nan 0.000 0.541 164 L N 0.354 121.050 121.223 -0.878 0.000 2.217 164 L HA -0.108 4.362 4.340 0.217 0.000 0.211 164 L C 2.712 179.415 176.870 -0.278 0.000 1.107 164 L CA 0.968 55.435 54.840 -0.621 0.000 0.783 164 L CB -0.294 41.447 42.059 -0.530 0.000 0.919 164 L HN 0.256 nan 8.230 nan 0.000 0.442 165 Q N -0.662 119.030 119.800 -0.181 0.000 2.137 165 Q HA -0.113 4.357 4.340 0.217 0.000 0.198 165 Q C 2.367 178.436 176.000 0.115 0.000 0.960 165 Q CA 1.009 56.774 55.803 -0.064 0.000 0.847 165 Q CB 0.046 28.660 28.738 -0.206 0.000 0.915 165 Q HN 0.325 nan 8.270 nan 0.000 0.448 166 V N 1.155 121.143 119.914 0.124 0.000 2.295 166 V HA -0.260 3.990 4.120 0.217 0.000 0.246 166 V C 2.122 178.253 176.094 0.061 0.000 1.049 166 V CA 1.961 64.337 62.300 0.126 0.000 1.024 166 V CB -0.512 31.470 31.823 0.265 0.000 0.648 166 V HN 0.393 nan 8.190 nan 0.000 0.447 167 E N -0.452 119.776 120.200 0.046 0.000 2.153 167 E HA -0.217 4.263 4.350 0.217 0.000 0.194 167 E C 2.302 178.892 176.600 -0.017 0.000 0.988 167 E CA 1.155 57.584 56.400 0.048 0.000 0.811 167 E CB -0.045 29.651 29.700 -0.007 0.000 0.746 167 E HN 0.428 nan 8.360 nan 0.000 0.466 168 M N 0.148 119.722 119.600 -0.044 0.000 2.108 168 M HA -0.182 4.428 4.480 0.217 0.000 0.261 168 M C 2.274 178.541 176.300 -0.055 0.000 1.066 168 M CA 1.265 56.540 55.300 -0.041 0.000 1.107 168 M CB -0.546 32.035 32.600 -0.033 0.000 1.356 168 M HN 0.221 nan 8.290 nan 0.000 0.406 169 I N -0.072 120.434 120.570 -0.107 0.000 2.233 169 I HA -0.271 4.029 4.170 0.217 0.000 0.243 169 I C 2.315 178.317 176.117 -0.192 0.000 1.093 169 I CA 0.799 61.951 61.300 -0.247 0.000 1.380 169 I CB -0.367 37.288 38.000 -0.575 0.000 1.067 169 I HN 0.211 nan 8.210 nan 0.000 0.413 170 L N 0.715 121.858 121.223 -0.132 0.000 2.127 170 L HA -0.217 4.253 4.340 0.217 0.000 0.211 170 L C 1.450 178.300 176.870 -0.034 0.000 1.089 170 L CA 1.300 56.097 54.840 -0.072 0.000 0.757 170 L CB -0.699 41.347 42.059 -0.021 0.000 0.899 170 L HN 0.366 nan 8.230 nan 0.000 0.434 171 N N -0.194 118.491 118.700 -0.025 0.000 2.280 171 N HA 0.009 4.879 4.740 0.217 0.000 0.192 171 N C 0.401 175.908 175.510 -0.004 0.000 1.109 171 N CA 0.169 53.214 53.050 -0.008 0.000 0.855 171 N CB 0.097 38.581 38.487 -0.003 0.000 0.974 171 N HN 0.234 nan 8.380 nan 0.000 0.482 172 K N 2.380 122.775 120.400 -0.008 0.000 2.472 172 K HA 0.051 4.500 4.320 0.217 0.000 0.280 172 K C -2.420 174.196 176.600 0.027 0.000 1.028 172 K CA -1.023 55.274 56.287 0.017 0.000 1.045 172 K CB 0.441 32.966 32.500 0.042 0.000 0.902 172 K HN -0.093 nan 8.250 nan 0.000 0.478 173 P HA 0.102 nan 4.420 nan 0.000 0.271 173 P C 0.035 177.355 177.300 0.034 0.000 1.226 173 P CA 0.244 63.359 63.100 0.024 0.000 0.765 173 P CB 1.023 32.735 31.700 0.021 0.000 0.835 174 G N 2.007 110.822 108.800 0.026 0.000 2.143 174 G HA2 -0.266 3.824 3.960 0.217 0.000 0.248 174 G HA3 -0.266 3.824 3.960 0.217 0.000 0.248 174 G C -0.060 174.867 174.900 0.045 0.000 0.991 174 G CA -0.312 44.804 45.100 0.027 0.000 0.689 174 G HN 0.602 nan 8.290 nan 0.000 0.522 175 L N 0.090 121.349 121.223 0.059 0.000 2.578 175 L HA 0.360 4.830 4.340 0.217 0.000 0.279 175 L C 1.461 178.362 176.870 0.051 0.000 1.227 175 L CA 1.374 56.277 54.840 0.104 0.000 0.900 175 L CB 0.404 42.513 42.059 0.084 0.000 1.144 175 L HN 0.248 nan 8.230 nan 0.000 0.496 176 K N 3.756 124.197 120.400 0.069 0.000 2.287 176 K HA 0.133 4.583 4.320 0.217 0.000 0.199 176 K C -0.698 175.651 176.600 -0.419 0.000 1.061 176 K CA 0.451 56.633 56.287 -0.176 0.000 0.976 176 K CB 0.396 32.789 32.500 -0.178 0.000 0.898 176 K HN 0.467 nan 8.250 nan 0.000 0.492 177 Y N 1.379 121.794 120.300 0.191 0.000 2.373 177 Y HA 0.293 4.974 4.550 0.219 0.000 0.336 177 Y C -0.313 175.795 175.900 0.348 0.000 0.979 177 Y CA -1.026 57.198 58.100 0.207 0.000 1.080 177 Y CB 1.536 40.076 38.460 0.133 0.000 1.190 177 Y HN -0.295 nan 8.280 nan 0.000 0.446 178 K N 4.400 124.996 120.400 0.327 0.000 2.258 178 K HA 0.260 4.710 4.320 0.217 0.000 0.264 178 K C -2.486 174.291 176.600 0.294 0.000 1.007 178 K CA -1.652 54.760 56.287 0.209 0.000 0.941 178 K CB 0.253 32.798 32.500 0.075 0.000 0.966 178 K HN 0.294 nan 8.250 nan 0.000 0.480 179 P HA -0.042 nan 4.420 nan 0.000 0.268 179 P C -0.583 176.771 177.300 0.089 0.000 1.204 179 P CA 0.236 63.404 63.100 0.113 0.000 0.768 179 P CB 1.057 32.618 31.700 -0.231 0.000 0.842 180 A N 3.415 126.312 122.820 0.128 0.000 1.984 180 A HA 0.184 4.634 4.320 0.217 0.000 0.214 180 A C 0.743 178.353 177.584 0.043 0.000 1.173 180 A CA 1.193 53.280 52.037 0.084 0.000 0.673 180 A CB 0.034 19.096 19.000 0.103 0.000 0.830 180 A HN 0.430 nan 8.150 nan 0.000 0.453 181 V N -0.152 119.783 119.914 0.035 0.000 2.971 181 V HA 0.325 4.575 4.120 0.217 0.000 0.309 181 V C -1.032 175.049 176.094 -0.021 0.000 1.130 181 V CA -0.925 61.384 62.300 0.015 0.000 0.964 181 V CB 2.016 33.864 31.823 0.042 0.000 1.029 181 V HN 0.507 nan 8.190 nan 0.000 0.427 182 N N 2.431 121.120 118.700 -0.018 0.000 2.448 182 N HA 0.369 5.239 4.740 0.217 0.000 0.279 182 N C -0.997 174.518 175.510 0.010 0.000 1.025 182 N CA -0.454 52.579 53.050 -0.028 0.000 0.898 182 N CB 1.670 40.157 38.487 0.001 0.000 1.303 182 N HN 0.795 nan 8.380 nan 0.000 0.495 183 Q N 5.801 125.614 119.800 0.021 0.000 2.331 183 Q HA 0.409 4.879 4.340 0.217 0.000 0.257 183 Q C -0.793 175.263 176.000 0.093 0.000 0.957 183 Q CA -0.539 55.311 55.803 0.079 0.000 0.923 183 Q CB 0.702 29.508 28.738 0.113 0.000 1.212 183 Q HN 0.668 nan 8.270 nan 0.000 0.443 184 I N -0.309 120.251 120.570 -0.017 0.000 2.969 184 I HA 0.551 4.851 4.170 0.217 0.000 0.307 184 I C -0.596 175.080 176.117 -0.735 0.000 1.149 184 I CA -1.230 59.924 61.300 -0.243 0.000 1.008 184 I CB 2.071 39.996 38.000 -0.124 0.000 1.232 184 I HN 0.508 nan 8.210 nan 0.000 0.435 185 E N 2.259 121.757 120.200 -1.169 0.000 2.376 185 E HA 0.272 4.752 4.350 0.217 0.000 0.266 185 E C -1.503 174.815 176.600 -0.469 0.000 1.009 185 E CA -0.085 55.697 56.400 -1.029 0.000 0.902 185 E CB 1.017 30.337 29.700 -0.634 0.000 0.972 185 E HN 0.723 nan 8.360 nan 0.000 0.439 186 C N 6.794 125.919 119.300 -0.292 0.000 2.989 186 C HA 0.501 5.091 4.460 0.217 0.000 0.397 186 C C -1.453 173.483 174.990 -0.090 0.000 1.022 186 C CA -0.333 58.525 59.018 -0.267 0.000 1.232 186 C CB 0.462 28.095 27.740 -0.178 0.000 1.638 186 C HN 0.993 nan 8.230 nan 0.000 0.534 187 H N 2.321 121.461 119.070 0.117 0.000 2.887 187 H HA 0.339 5.021 4.556 0.209 0.000 0.290 187 H C -2.869 172.608 175.328 0.248 0.000 1.429 187 H CA -1.016 55.147 56.048 0.192 0.000 1.137 187 H CB 0.456 30.293 29.762 0.124 0.000 1.824 187 H HN 0.119 nan 8.280 nan 0.000 0.520 188 P HA -0.121 nan 4.420 nan 0.000 0.219 188 P C 0.722 178.260 177.300 0.396 0.000 1.146 188 P CA 1.453 64.687 63.100 0.224 0.000 0.808 188 P CB -0.095 31.584 31.700 -0.035 0.000 0.779 189 Y N -1.789 118.799 120.300 0.479 0.000 2.546 189 Y HA 0.277 4.958 4.550 0.219 0.000 0.287 189 Y C 1.103 177.215 175.900 0.354 0.000 1.158 189 Y CA -0.395 57.963 58.100 0.430 0.000 1.307 189 Y CB -0.546 38.217 38.460 0.506 0.000 1.036 189 Y HN -0.097 nan 8.280 nan 0.000 0.532 190 L N 0.352 121.715 121.223 0.233 0.000 2.457 190 L HA 0.284 4.754 4.340 0.217 0.000 0.259 190 L C 0.828 177.633 176.870 -0.107 0.000 1.377 190 L CA 0.076 54.895 54.840 -0.036 0.000 0.887 190 L CB 0.325 42.220 42.059 -0.272 0.000 1.085 190 L HN 0.056 nan 8.230 nan 0.000 0.509 191 T N -2.162 112.407 114.554 0.025 0.000 3.081 191 T HA 0.044 4.524 4.350 0.217 0.000 0.255 191 T C 0.652 175.325 174.700 -0.046 0.000 1.113 191 T CA 0.309 62.425 62.100 0.028 0.000 1.082 191 T CB -0.113 68.823 68.868 0.114 0.000 0.939 191 T HN 0.535 nan 8.240 nan 0.000 0.506 192 Q N 0.480 120.245 119.800 -0.057 0.000 2.475 192 Q HA -0.217 4.253 4.340 0.217 0.000 0.280 192 Q C 0.651 176.596 176.000 -0.091 0.000 1.234 192 Q CA 0.956 56.715 55.803 -0.073 0.000 0.873 192 Q CB -1.888 26.796 28.738 -0.091 0.000 1.256 192 Q HN 0.773 nan 8.270 nan 0.000 0.475 193 E N 0.533 120.676 120.200 -0.095 0.000 2.077 193 E HA -0.177 4.303 4.350 0.217 0.000 0.193 193 E C 1.588 178.071 176.600 -0.196 0.000 0.989 193 E CA 1.302 57.630 56.400 -0.121 0.000 0.800 193 E CB 0.026 29.669 29.700 -0.095 0.000 0.746 193 E HN 0.398 nan 8.360 nan 0.000 0.452 194 K N 0.462 120.666 120.400 -0.327 0.000 2.057 194 K HA -0.127 4.323 4.320 0.217 0.000 0.206 194 K C 2.133 178.409 176.600 -0.540 0.000 1.050 194 K CA 0.691 56.571 56.287 -0.678 0.000 0.935 194 K CB -0.098 31.614 32.500 -1.314 0.000 0.715 194 K HN -0.004 nan 8.250 nan 0.000 0.439 195 L N 1.264 122.356 121.223 -0.218 0.000 2.109 195 L HA -0.039 4.431 4.340 0.217 0.000 0.207 195 L C 1.772 178.700 176.870 0.098 0.000 1.086 195 L CA 1.392 56.301 54.840 0.115 0.000 0.760 195 L CB -0.151 42.026 42.059 0.196 0.000 0.910 195 L HN 0.152 nan 8.230 nan 0.000 0.437 196 I N -0.905 119.659 120.570 -0.011 0.000 2.226 196 I HA -0.287 4.012 4.170 0.217 0.000 0.245 196 I C 2.533 178.635 176.117 -0.025 0.000 1.100 196 I CA 1.181 62.466 61.300 -0.025 0.000 1.374 196 I CB -0.459 37.496 38.000 -0.074 0.000 1.057 196 I HN 0.413 nan 8.210 nan 0.000 0.413 197 Q N 0.443 120.209 119.800 -0.057 0.000 2.096 197 Q HA -0.268 4.202 4.340 0.217 0.000 0.204 197 Q C 2.172 178.172 176.000 -0.001 0.000 0.982 197 Q CA 2.014 57.786 55.803 -0.053 0.000 0.850 197 Q CB -0.402 28.282 28.738 -0.091 0.000 0.901 197 Q HN 0.564 nan 8.270 nan 0.000 0.422 198 Y N 0.297 120.571 120.300 -0.043 0.000 2.070 198 Y HA -0.286 4.390 4.550 0.211 0.000 0.280 198 Y C 2.567 178.495 175.900 0.046 0.000 1.148 198 Y CA 2.072 60.204 58.100 0.052 0.000 1.125 198 Y CB -0.753 37.822 38.460 0.191 0.000 0.975 198 Y HN 0.190 nan 8.280 nan 0.000 0.492 199 C N 0.709 120.033 119.300 0.040 0.000 2.429 199 C HA -0.207 4.383 4.460 0.217 0.000 0.277 199 C C 2.602 177.511 174.990 -0.135 0.000 1.262 199 C CA 1.518 60.490 59.018 -0.076 0.000 1.733 199 C CB -1.235 26.537 27.740 0.052 0.000 2.010 199 C HN 0.649 nan 8.230 nan 0.000 0.483 200 Q N 0.821 120.567 119.800 -0.089 0.000 2.224 200 Q HA -0.130 4.340 4.340 0.217 0.000 0.203 200 Q C 2.321 178.255 176.000 -0.110 0.000 0.970 200 Q CA 1.723 57.474 55.803 -0.087 0.000 0.865 200 Q CB -0.234 28.462 28.738 -0.069 0.000 0.922 200 Q HN 0.852 nan 8.270 nan 0.000 0.445 201 S N 0.125 115.740 115.700 -0.141 0.000 2.481 201 S HA -0.005 4.595 4.470 0.217 0.000 0.231 201 S C 1.389 175.887 174.600 -0.170 0.000 0.996 201 S CA 0.469 58.589 58.200 -0.134 0.000 0.942 201 S CB 0.189 63.321 63.200 -0.114 0.000 0.768 201 S HN 0.071 nan 8.310 nan 0.000 0.520 202 K N 1.097 121.345 120.400 -0.252 0.000 2.410 202 K HA 0.323 4.773 4.320 0.217 0.000 0.200 202 K C 1.132 177.650 176.600 -0.137 0.000 1.023 202 K CA 0.368 56.519 56.287 -0.227 0.000 1.149 202 K CB -0.400 31.880 32.500 -0.367 0.000 0.859 202 K HN 0.519 nan 8.250 nan 0.000 0.514 203 G N 2.042 110.779 108.800 -0.106 0.000 2.249 203 G HA2 -0.264 3.826 3.960 0.217 0.000 0.273 203 G HA3 -0.264 3.826 3.960 0.217 0.000 0.273 203 G C -0.027 174.841 174.900 -0.053 0.000 1.036 203 G CA 0.055 45.115 45.100 -0.066 0.000 0.824 203 G HN 0.344 nan 8.290 nan 0.000 0.504 204 I N 0.298 120.828 120.570 -0.067 0.000 2.339 204 I HA 0.339 4.639 4.170 0.217 0.000 0.290 204 I C 0.773 176.869 176.117 -0.036 0.000 0.994 204 I CA -1.163 60.110 61.300 -0.045 0.000 1.191 204 I CB 1.768 39.736 38.000 -0.053 0.000 1.343 204 I HN -0.121 nan 8.210 nan 0.000 0.458 205 V N 7.291 127.191 119.914 -0.023 0.000 2.686 205 V HA 0.153 4.403 4.120 0.217 0.000 0.295 205 V C 0.274 176.358 176.094 -0.016 0.000 1.055 205 V CA -0.372 61.913 62.300 -0.025 0.000 1.050 205 V CB 1.565 33.373 31.823 -0.025 0.000 0.984 205 V HN 0.384 nan 8.190 nan 0.000 0.482 206 V N 3.980 123.880 119.914 -0.023 0.000 2.435 206 V HA 0.393 4.643 4.120 0.217 0.000 0.290 206 V C 0.281 176.370 176.094 -0.008 0.000 1.030 206 V CA -0.348 61.943 62.300 -0.015 0.000 0.881 206 V CB 1.959 33.764 31.823 -0.029 0.000 0.983 206 V HN 0.968 nan 8.190 nan 0.000 0.445 207 T N 4.292 118.859 114.554 0.021 0.000 2.771 207 T HA 0.622 5.102 4.350 0.217 0.000 0.281 207 T C 0.093 174.819 174.700 0.044 0.000 0.982 207 T CA -0.227 61.907 62.100 0.057 0.000 0.978 207 T CB 1.424 70.364 68.868 0.120 0.000 0.930 207 T HN 0.887 nan 8.240 nan 0.000 0.447 208 A N 3.772 126.612 122.820 0.032 0.000 2.276 208 A HA 0.646 5.096 4.320 0.217 0.000 0.300 208 A C -0.447 177.216 177.584 0.131 0.000 1.235 208 A CA -0.651 51.393 52.037 0.013 0.000 0.867 208 A CB -0.123 18.867 19.000 -0.016 0.000 1.137 208 A HN 0.817 nan 8.150 nan 0.000 0.527 209 Y N 0.873 121.236 120.300 0.106 0.000 2.519 209 Y HA 0.593 5.207 4.550 0.106 0.000 0.324 209 Y C 0.556 176.584 175.900 0.214 0.000 1.214 209 Y CA -1.569 56.624 58.100 0.156 0.000 1.260 209 Y CB 0.241 38.798 38.460 0.162 0.000 1.311 209 Y HN 0.767 nan 8.280 nan 0.000 0.505 210 S N 1.405 117.458 115.700 0.589 0.000 3.477 210 S HA -0.129 4.471 4.470 0.217 0.000 0.371 210 S C -1.786 173.012 174.600 0.330 0.000 0.965 210 S CA 0.687 59.154 58.200 0.445 0.000 1.239 210 S CB -1.322 62.210 63.200 0.553 0.000 0.918 210 S HN 0.838 nan 8.310 nan 0.000 0.498 211 P HA -0.003 nan 4.420 nan 0.000 0.226 211 P C 0.824 178.213 177.300 0.149 0.000 1.153 211 P CA 0.714 63.945 63.100 0.218 0.000 0.777 211 P CB 0.006 31.804 31.700 0.163 0.000 0.794 212 L N -1.713 119.572 121.223 0.103 0.000 2.667 212 L HA 0.388 4.858 4.340 0.217 0.000 0.232 212 L C 1.396 178.260 176.870 -0.010 0.000 1.138 212 L CA 0.416 55.279 54.840 0.038 0.000 0.921 212 L CB -0.748 41.335 42.059 0.040 0.000 1.180 212 L HN 0.037 nan 8.230 nan 0.000 0.487 213 G N 0.001 108.782 108.800 -0.033 0.000 2.143 213 G HA2 -0.343 3.747 3.960 0.217 0.000 0.248 213 G HA3 -0.343 3.747 3.960 0.217 0.000 0.248 213 G C 0.532 175.474 174.900 0.071 0.000 0.991 213 G CA 0.389 45.451 45.100 -0.063 0.000 0.689 213 G HN 0.326 nan 8.290 nan 0.000 0.522 214 S N -0.292 115.449 115.700 0.068 0.000 3.447 214 S HA -0.158 4.442 4.470 0.217 0.000 0.371 214 S C 0.170 174.735 174.600 -0.058 0.000 0.951 214 S CA 1.076 59.283 58.200 0.013 0.000 1.269 214 S CB -0.254 63.000 63.200 0.091 0.000 0.919 214 S HN 0.707 nan 8.310 nan 0.000 0.516 215 P HA -0.091 nan 4.420 nan 0.000 0.225 215 P C 0.769 177.985 177.300 -0.141 0.000 1.148 215 P CA 1.377 64.442 63.100 -0.060 0.000 0.779 215 P CB -0.128 31.547 31.700 -0.042 0.000 0.780 216 D N -0.333 119.936 120.400 -0.219 0.000 2.339 216 D HA -0.049 4.720 4.640 0.217 0.000 0.217 216 D C 0.814 176.839 176.300 -0.457 0.000 1.050 216 D CA -0.218 53.604 54.000 -0.295 0.000 0.856 216 D CB -0.740 39.878 40.800 -0.303 0.000 0.922 216 D HN 0.274 nan 8.370 nan 0.000 0.518 217 R N 1.127 121.311 120.500 -0.527 0.000 2.585 217 R HA 0.109 4.579 4.340 0.217 0.000 0.275 217 R C -1.708 174.122 176.300 -0.784 0.000 1.018 217 R CA -0.787 54.809 56.100 -0.841 0.000 1.072 217 R CB -0.224 29.511 30.300 -0.942 0.000 0.953 217 R HN -0.134 nan 8.270 nan 0.000 0.419 218 P HA -0.083 nan 4.420 nan 0.000 0.230 218 P C -0.028 177.221 177.300 -0.085 0.000 1.158 218 P CA 0.821 63.751 63.100 -0.284 0.000 0.769 218 P CB -0.100 31.579 31.700 -0.036 0.000 0.807 219 W N -1.614 119.727 121.300 0.067 0.000 2.991 219 W HA 0.694 5.476 4.660 0.203 0.000 0.391 219 W C -0.043 176.529 176.519 0.089 0.000 1.054 219 W CA -1.027 56.360 57.345 0.071 0.000 1.856 219 W CB -1.128 28.380 29.460 0.079 0.000 1.132 219 W HN -0.171 nan 8.180 nan 0.000 0.601 220 A N 2.360 125.150 122.820 -0.050 0.000 2.567 220 A HA 0.270 4.720 4.320 0.217 0.000 0.240 220 A C 0.220 177.872 177.584 0.114 0.000 1.053 220 A CA 0.226 52.289 52.037 0.043 0.000 0.755 220 A CB 0.123 19.098 19.000 -0.043 0.000 0.978 220 A HN 0.401 nan 8.150 nan 0.000 0.507 221 K N 3.956 124.455 120.400 0.164 0.000 2.207 221 K HA 0.389 4.839 4.320 0.217 0.000 0.255 221 K C -1.864 174.791 176.600 0.091 0.000 0.941 221 K CA -1.955 54.409 56.287 0.129 0.000 0.825 221 K CB 1.745 34.337 32.500 0.154 0.000 1.119 221 K HN 0.398 nan 8.250 nan 0.000 0.430 222 P HA -0.273 nan 4.420 nan 0.000 0.216 222 P C 0.613 177.926 177.300 0.021 0.000 1.150 222 P CA 1.533 64.651 63.100 0.031 0.000 0.843 222 P CB 0.270 31.983 31.700 0.021 0.000 0.787 223 E N -0.590 119.627 120.200 0.028 0.000 2.502 223 E HA -0.018 4.462 4.350 0.217 0.000 0.194 223 E C -0.025 176.566 176.600 -0.015 0.000 1.062 223 E CA 0.184 56.586 56.400 0.004 0.000 0.867 223 E CB -0.568 29.140 29.700 0.014 0.000 0.888 223 E HN 0.188 nan 8.360 nan 0.000 0.510 224 D N 3.157 123.575 120.400 0.029 0.000 2.368 224 D HA 0.187 4.957 4.640 0.217 0.000 0.240 224 D C -2.141 174.047 176.300 -0.186 0.000 1.169 224 D CA -1.607 52.395 54.000 0.004 0.000 0.906 224 D CB 0.415 41.365 40.800 0.249 0.000 1.187 224 D HN 0.015 nan 8.370 nan 0.000 0.435 225 P HA 0.038 nan 4.420 nan 0.000 0.266 225 P C -0.711 176.469 177.300 -0.200 0.000 1.195 225 P CA 0.054 62.829 63.100 -0.542 0.000 0.768 225 P CB 0.524 31.531 31.700 -1.154 0.000 0.838 226 S N 2.724 118.411 115.700 -0.021 0.000 2.667 226 S HA 0.270 4.870 4.470 0.217 0.000 0.304 226 S C 1.032 175.678 174.600 0.078 0.000 1.135 226 S CA -0.654 57.574 58.200 0.047 0.000 1.125 226 S CB -0.296 62.907 63.200 0.006 0.000 0.996 226 S HN 0.309 nan 8.310 nan 0.000 0.474 227 L N 4.253 125.489 121.223 0.022 0.000 2.012 227 L HA -0.114 4.355 4.340 0.217 0.000 0.210 227 L C 2.072 178.900 176.870 -0.069 0.000 1.073 227 L CA 1.500 56.249 54.840 -0.151 0.000 0.748 227 L CB -0.310 41.575 42.059 -0.291 0.000 0.891 227 L HN 0.659 nan 8.230 nan 0.000 0.431 228 L N -0.835 120.366 121.223 -0.037 0.000 2.362 228 L HA -0.170 4.300 4.340 0.217 0.000 0.219 228 L C 1.754 178.614 176.870 -0.016 0.000 1.134 228 L CA 0.982 55.808 54.840 -0.023 0.000 0.807 228 L CB -0.173 41.877 42.059 -0.014 0.000 0.927 228 L HN 0.291 nan 8.230 nan 0.000 0.447 229 E N -1.263 118.929 120.200 -0.013 0.000 2.501 229 E HA -0.011 4.469 4.350 0.217 0.000 0.201 229 E C -0.036 176.554 176.600 -0.016 0.000 1.016 229 E CA -0.271 56.120 56.400 -0.014 0.000 0.920 229 E CB 0.404 30.095 29.700 -0.015 0.000 1.023 229 E HN 0.186 nan 8.360 nan 0.000 0.474 230 D N 1.869 122.262 120.400 -0.012 0.000 2.371 230 D HA -0.008 4.762 4.640 0.217 0.000 0.256 230 D C -1.411 174.870 176.300 -0.033 0.000 1.193 230 D CA -1.975 52.013 54.000 -0.020 0.000 0.881 230 D CB 1.364 42.165 40.800 0.002 0.000 1.143 230 D HN -0.037 nan 8.370 nan 0.000 0.473 231 P HA -0.130 nan 4.420 nan 0.000 0.218 231 P C 1.039 178.327 177.300 -0.021 0.000 1.149 231 P CA 0.947 64.028 63.100 -0.031 0.000 0.817 231 P CB 0.368 32.045 31.700 -0.037 0.000 0.785 232 R N -0.457 120.016 120.500 -0.044 0.000 2.115 232 R HA 0.045 4.515 4.340 0.217 0.000 0.230 232 R C 2.530 178.879 176.300 0.081 0.000 1.111 232 R CA 1.044 57.148 56.100 0.007 0.000 0.976 232 R CB -0.667 29.588 30.300 -0.074 0.000 0.870 232 R HN 0.263 nan 8.270 nan 0.000 0.445 233 I N 0.892 121.496 120.570 0.057 0.000 2.584 233 I HA -0.160 4.139 4.170 0.217 0.000 0.255 233 I C 1.874 178.017 176.117 0.044 0.000 1.145 233 I CA 0.959 62.302 61.300 0.073 0.000 1.462 233 I CB -0.201 37.822 38.000 0.038 0.000 1.102 233 I HN 0.075 nan 8.210 nan 0.000 0.433 234 K N 1.486 121.899 120.400 0.021 0.000 2.074 234 K HA -0.202 4.248 4.320 0.217 0.000 0.209 234 K C 2.289 178.902 176.600 0.022 0.000 1.048 234 K CA 1.768 58.063 56.287 0.013 0.000 0.926 234 K CB -0.346 32.154 32.500 0.000 0.000 0.713 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 A N 1.584 124.420 122.820 0.027 0.000 1.898 235 A HA -0.129 4.321 4.320 0.217 0.000 0.216 235 A C 2.151 179.763 177.584 0.046 0.000 1.181 235 A CA 1.205 53.259 52.037 0.028 0.000 0.620 235 A CB -0.555 18.462 19.000 0.029 0.000 0.819 235 A HN 0.176 nan 8.150 nan 0.000 0.442 236 I N -0.233 120.383 120.570 0.077 0.000 2.226 236 I HA -0.296 4.004 4.170 0.217 0.000 0.245 236 I C 2.979 179.206 176.117 0.183 0.000 1.100 236 I CA 1.101 62.478 61.300 0.129 0.000 1.374 236 I CB -0.418 37.658 38.000 0.127 0.000 1.057 236 I HN 0.373 nan 8.210 nan 0.000 0.413 237 A N 0.854 123.741 122.820 0.113 0.000 1.902 237 A HA -0.165 4.285 4.320 0.217 0.000 0.217 237 A C 2.570 180.181 177.584 0.045 0.000 1.181 237 A CA 1.846 53.932 52.037 0.081 0.000 0.623 237 A CB -0.819 18.195 19.000 0.024 0.000 0.818 237 A HN 0.435 nan 8.150 nan 0.000 0.443 238 A N 0.122 122.954 122.820 0.021 0.000 1.940 238 A HA -0.211 4.239 4.320 0.217 0.000 0.219 238 A C 2.145 179.714 177.584 -0.025 0.000 1.176 238 A CA 2.074 54.107 52.037 -0.007 0.000 0.631 238 A CB -0.499 18.496 19.000 -0.008 0.000 0.814 238 A HN 0.599 nan 8.150 nan 0.000 0.446 239 K N -1.116 119.262 120.400 -0.036 0.000 2.147 239 K HA -0.202 4.248 4.320 0.217 0.000 0.205 239 K C 1.144 177.618 176.600 -0.211 0.000 1.049 239 K CA 1.620 57.830 56.287 -0.129 0.000 0.936 239 K CB -0.300 32.093 32.500 -0.178 0.000 0.722 239 K HN 0.691 nan 8.250 nan 0.000 0.446 240 H N 0.245 119.290 119.070 -0.041 0.000 2.551 240 H HA 0.106 4.793 4.556 0.219 0.000 0.271 240 H C -0.164 175.065 175.328 -0.166 0.000 0.984 240 H CA 0.004 56.005 56.048 -0.080 0.000 1.164 240 H CB 0.317 30.028 29.762 -0.085 0.000 1.437 240 H HN 0.248 nan 8.280 nan 0.000 0.550 241 N N 1.764 120.441 118.700 -0.039 0.000 2.725 241 N HA -0.167 4.703 4.740 0.217 0.000 0.251 241 N C -0.546 174.878 175.510 -0.142 0.000 1.031 241 N CA 0.801 53.807 53.050 -0.073 0.000 0.720 241 N CB -0.534 37.918 38.487 -0.058 0.000 0.930 241 N HN 0.356 nan 8.380 nan 0.000 0.543 242 K N -0.906 119.389 120.400 -0.176 0.000 2.433 242 K HA 0.570 5.020 4.320 0.217 0.000 0.252 242 K C 0.615 177.138 176.600 -0.128 0.000 1.015 242 K CA -0.486 55.646 56.287 -0.258 0.000 0.860 242 K CB 1.217 33.356 32.500 -0.601 0.000 1.359 242 K HN 0.207 nan 8.250 nan 0.000 0.452 243 T N -2.331 112.168 114.554 -0.093 0.000 2.847 243 T HA 0.152 4.632 4.350 0.217 0.000 0.279 243 T C 1.258 175.950 174.700 -0.013 0.000 0.984 243 T CA -0.253 61.825 62.100 -0.036 0.000 0.988 243 T CB 0.716 69.574 68.868 -0.016 0.000 1.040 243 T HN 0.422 nan 8.240 nan 0.000 0.528 244 T N 1.049 115.604 114.554 0.001 0.000 2.788 244 T HA -0.037 4.443 4.350 0.217 0.000 0.268 244 T C 2.335 177.049 174.700 0.024 0.000 1.044 244 T CA 1.393 63.500 62.100 0.012 0.000 1.139 244 T CB -0.818 68.051 68.868 0.002 0.000 0.867 244 T HN 0.784 nan 8.240 nan 0.000 0.454 245 A N 1.348 124.183 122.820 0.025 0.000 1.902 245 A HA -0.165 4.285 4.320 0.217 0.000 0.217 245 A C 2.275 179.897 177.584 0.064 0.000 1.181 245 A CA 1.511 53.573 52.037 0.041 0.000 0.623 245 A CB -0.621 18.404 19.000 0.042 0.000 0.818 245 A HN 0.537 nan 8.150 nan 0.000 0.443 246 Q N -0.587 119.253 119.800 0.068 0.000 2.084 246 Q HA -0.112 4.358 4.340 0.217 0.000 0.202 246 Q C 2.124 178.249 176.000 0.209 0.000 0.978 246 Q CA 1.603 57.476 55.803 0.116 0.000 0.844 246 Q CB -0.348 28.424 28.738 0.056 0.000 0.898 246 Q HN 0.482 nan 8.270 nan 0.000 0.426 247 V N 0.981 120.995 119.914 0.168 0.000 2.343 247 V HA -0.246 4.004 4.120 0.217 0.000 0.247 247 V C 2.091 178.253 176.094 0.115 0.000 1.051 247 V CA 1.535 63.940 62.300 0.174 0.000 1.036 247 V CB -0.394 31.489 31.823 0.100 0.000 0.654 247 V HN 0.353 nan 8.190 nan 0.000 0.451 248 L N -0.924 120.353 121.223 0.089 0.000 2.275 248 L HA -0.109 4.361 4.340 0.217 0.000 0.215 248 L C 2.166 179.118 176.870 0.135 0.000 1.119 248 L CA 1.314 56.220 54.840 0.110 0.000 0.790 248 L CB -0.362 41.738 42.059 0.069 0.000 0.919 248 L HN 0.295 nan 8.230 nan 0.000 0.443 249 I N -0.930 119.690 120.570 0.084 0.000 2.400 249 I HA -0.153 4.147 4.170 0.217 0.000 0.248 249 I C 2.663 178.753 176.117 -0.045 0.000 1.109 249 I CA 0.429 61.746 61.300 0.029 0.000 1.425 249 I CB -0.067 37.942 38.000 0.015 0.000 1.094 249 I HN 0.115 nan 8.210 nan 0.000 0.425 250 R N 1.119 121.581 120.500 -0.064 0.000 2.115 250 R HA -0.191 4.279 4.340 0.217 0.000 0.230 250 R C 2.136 178.364 176.300 -0.121 0.000 1.111 250 R CA 1.407 57.374 56.100 -0.221 0.000 0.976 250 R CB -0.815 29.235 30.300 -0.417 0.000 0.870 250 R HN 0.264 nan 8.270 nan 0.000 0.445 251 F N 2.513 122.370 119.950 -0.155 0.000 2.065 251 F HA -0.072 4.587 4.527 0.219 0.000 0.298 251 F C -1.013 174.721 175.800 -0.111 0.000 1.112 251 F CA 1.226 59.153 58.000 -0.122 0.000 1.212 251 F CB -1.132 37.827 39.000 -0.068 0.000 0.975 251 F HN 0.094 nan 8.300 nan 0.000 0.476 252 P HA -0.180 nan 4.420 nan 0.000 0.219 252 P C 2.022 179.164 177.300 -0.264 0.000 1.150 252 P CA 1.848 64.715 63.100 -0.389 0.000 0.814 252 P CB -0.371 31.204 31.700 -0.208 0.000 0.787 253 M N -0.495 118.978 119.600 -0.213 0.000 2.144 253 M HA -0.188 4.422 4.480 0.217 0.000 0.260 253 M C 2.178 178.362 176.300 -0.193 0.000 1.067 253 M CA 1.853 57.031 55.300 -0.203 0.000 1.095 253 M CB -0.813 31.625 32.600 -0.270 0.000 1.365 253 M HN -0.007 nan 8.290 nan 0.000 0.406 254 Q N -0.419 119.256 119.800 -0.209 0.000 2.444 254 Q HA -0.006 4.464 4.340 0.217 0.000 0.206 254 Q C 1.076 176.974 176.000 -0.170 0.000 0.948 254 Q CA 0.392 56.092 55.803 -0.172 0.000 0.946 254 Q CB 0.202 28.850 28.738 -0.149 0.000 1.027 254 Q HN 0.502 nan 8.270 nan 0.000 0.513 255 R N 0.196 120.565 120.500 -0.218 0.000 2.393 255 R HA 0.082 4.552 4.340 0.217 0.000 0.244 255 R C 0.034 176.242 176.300 -0.154 0.000 0.920 255 R CA -0.145 55.830 56.100 -0.209 0.000 1.076 255 R CB 0.132 30.245 30.300 -0.311 0.000 1.119 255 R HN 0.107 nan 8.270 nan 0.000 0.524 256 N N 1.054 119.675 118.700 -0.132 0.000 2.735 256 N HA -0.159 4.711 4.740 0.217 0.000 0.248 256 N C -1.163 174.289 175.510 -0.097 0.000 1.083 256 N CA 0.646 53.635 53.050 -0.101 0.000 0.703 256 N CB -1.044 37.394 38.487 -0.083 0.000 1.005 256 N HN 0.232 nan 8.380 nan 0.000 0.550 257 L N -0.833 120.320 121.223 -0.116 0.000 2.334 257 L HA 0.652 5.122 4.340 0.217 0.000 0.270 257 L C 0.691 177.521 176.870 -0.067 0.000 1.018 257 L CA -1.321 53.462 54.840 -0.096 0.000 0.811 257 L CB 1.522 43.507 42.059 -0.124 0.000 1.271 257 L HN -0.220 nan 8.230 nan 0.000 0.443 258 V N 1.746 121.643 119.914 -0.028 0.000 2.644 258 V HA 0.445 4.694 4.120 0.217 0.000 0.295 258 V C -0.105 176.007 176.094 0.030 0.000 1.053 258 V CA -0.482 61.830 62.300 0.019 0.000 0.987 258 V CB 2.099 33.962 31.823 0.066 0.000 1.006 258 V HN 0.470 nan 8.190 nan 0.000 0.472 259 V N 5.955 125.892 119.914 0.038 0.000 2.841 259 V HA 0.625 4.875 4.120 0.217 0.000 0.310 259 V C -0.609 175.519 176.094 0.056 0.000 1.090 259 V CA -0.574 61.753 62.300 0.045 0.000 0.930 259 V CB 2.079 33.908 31.823 0.010 0.000 1.014 259 V HN 0.802 nan 8.190 nan 0.000 0.425 260 I N 4.213 124.836 120.570 0.089 0.000 2.925 260 I HA 0.541 4.841 4.170 0.217 0.000 0.296 260 I C -2.615 173.578 176.117 0.128 0.000 1.413 260 I CA -1.773 59.572 61.300 0.075 0.000 0.932 260 I CB 1.322 39.356 38.000 0.057 0.000 1.873 260 I HN 0.367 nan 8.210 nan 0.000 0.619 261 P HA 0.040 nan 4.420 nan 0.000 0.268 261 P C -0.721 176.648 177.300 0.115 0.000 1.205 261 P CA 0.023 63.205 63.100 0.137 0.000 0.771 261 P CB 1.302 33.089 31.700 0.145 0.000 0.858 262 K N 2.036 122.481 120.400 0.076 0.000 2.185 262 K HA 0.472 4.922 4.320 0.217 0.000 0.269 262 K C -0.925 175.672 176.600 -0.006 0.000 0.987 262 K CA -0.370 55.931 56.287 0.023 0.000 0.865 262 K CB 0.922 33.420 32.500 -0.003 0.000 1.090 262 K HN 0.486 nan 8.250 nan 0.000 0.450 263 S N 2.174 117.854 115.700 -0.033 0.000 2.537 263 S HA 0.311 4.911 4.470 0.217 0.000 0.271 263 S C -0.167 174.392 174.600 -0.068 0.000 1.148 263 S CA -0.561 57.612 58.200 -0.044 0.000 0.868 263 S CB 1.260 64.451 63.200 -0.014 0.000 1.115 263 S HN 0.412 nan 8.310 nan 0.000 0.461 264 V N 0.727 120.603 119.914 -0.064 0.000 3.483 264 V HA 0.449 4.699 4.120 0.217 0.000 0.301 264 V C 0.300 176.365 176.094 -0.047 0.000 1.389 264 V CA 0.059 62.322 62.300 -0.061 0.000 1.101 264 V CB 0.050 31.837 31.823 -0.060 0.000 0.971 264 V HN 0.695 nan 8.190 nan 0.000 0.434 265 T N 3.480 118.011 114.554 -0.037 0.000 2.738 265 T HA 0.372 4.852 4.350 0.217 0.000 0.298 265 T C -1.725 172.966 174.700 -0.014 0.000 0.962 265 T CA -0.708 61.378 62.100 -0.023 0.000 0.972 265 T CB 1.552 70.409 68.868 -0.017 0.000 0.928 265 T HN 0.194 nan 8.240 nan 0.000 0.474 266 P HA -0.192 nan 4.420 nan 0.000 0.216 266 P C 1.616 178.926 177.300 0.018 0.000 1.157 266 P CA 0.779 63.877 63.100 -0.004 0.000 0.880 266 P CB 0.271 31.968 31.700 -0.005 0.000 0.791 267 E N -0.077 120.134 120.200 0.018 0.000 2.153 267 E HA -0.197 4.283 4.350 0.217 0.000 0.194 267 E C 1.951 178.580 176.600 0.048 0.000 0.988 267 E CA 1.146 57.565 56.400 0.032 0.000 0.811 267 E CB -0.117 29.596 29.700 0.022 0.000 0.746 267 E HN 0.186 nan 8.360 nan 0.000 0.466 268 R N -0.108 120.416 120.500 0.039 0.000 2.119 268 R HA 0.079 4.549 4.340 0.217 0.000 0.222 268 R C 2.620 178.979 176.300 0.098 0.000 1.088 268 R CA 0.794 56.928 56.100 0.056 0.000 0.984 268 R CB -0.119 30.201 30.300 0.033 0.000 0.884 268 R HN 0.218 nan 8.270 nan 0.000 0.447 269 I N 0.746 121.362 120.570 0.078 0.000 2.151 269 I HA -0.327 3.973 4.170 0.217 0.000 0.243 269 I C 2.575 178.857 176.117 0.274 0.000 1.080 269 I CA 1.533 62.902 61.300 0.116 0.000 1.339 269 I CB -0.453 37.530 38.000 -0.028 0.000 1.039 269 I HN 0.209 nan 8.210 nan 0.000 0.409 270 A N 0.374 123.308 122.820 0.190 0.000 1.877 270 A HA -0.278 4.171 4.320 0.217 0.000 0.216 270 A C 2.316 180.029 177.584 0.216 0.000 1.186 270 A CA 1.987 54.148 52.037 0.207 0.000 0.620 270 A CB -0.753 18.322 19.000 0.125 0.000 0.822 270 A HN 0.541 nan 8.150 nan 0.000 0.443 271 E N 0.069 120.363 120.200 0.157 0.000 2.049 271 E HA -0.282 4.198 4.350 0.217 0.000 0.198 271 E C 1.571 178.264 176.600 0.154 0.000 1.007 271 E CA 1.698 58.172 56.400 0.124 0.000 0.809 271 E CB -0.254 29.495 29.700 0.082 0.000 0.749 271 E HN 0.532 nan 8.360 nan 0.000 0.450 272 N N -0.362 118.457 118.700 0.197 0.000 2.364 272 N HA -0.142 4.728 4.740 0.217 0.000 0.183 272 N C 1.181 176.821 175.510 0.217 0.000 1.022 272 N CA 0.744 53.918 53.050 0.208 0.000 0.883 272 N CB -0.305 38.341 38.487 0.265 0.000 0.965 272 N HN 0.238 nan 8.380 nan 0.000 0.438 273 F N 0.913 120.911 119.950 0.078 0.000 2.743 273 F HA 0.194 4.845 4.527 0.207 0.000 0.297 273 F C 0.672 176.531 175.800 0.098 0.000 1.131 273 F CA 0.186 58.165 58.000 -0.035 0.000 1.426 273 F CB 0.308 39.205 39.000 -0.173 0.000 1.116 273 F HN -0.232 nan 8.300 nan 0.000 0.583 274 K N 1.024 121.522 120.400 0.163 0.000 2.518 274 K HA 0.190 4.639 4.320 0.217 0.000 0.244 274 K C 0.346 177.008 176.600 0.104 0.000 1.232 274 K CA -0.034 56.335 56.287 0.137 0.000 1.189 274 K CB 0.097 32.679 32.500 0.136 0.000 1.737 274 K HN 0.167 nan 8.250 nan 0.000 0.333 275 V N -2.224 117.683 119.914 -0.012 0.000 3.252 275 V HA 0.249 4.499 4.120 0.217 0.000 0.320 275 V C 0.230 176.105 176.094 -0.365 0.000 1.459 275 V CA -0.279 61.973 62.300 -0.079 0.000 1.095 275 V CB -0.505 31.161 31.823 -0.263 0.000 0.997 275 V HN 0.277 nan 8.190 nan 0.000 0.469 276 F N 2.309 122.211 119.950 -0.080 0.000 2.647 276 F HA 0.386 5.041 4.527 0.212 0.000 0.300 276 F C 1.176 176.966 175.800 -0.017 0.000 1.106 276 F CA -0.115 57.819 58.000 -0.110 0.000 1.313 276 F CB 0.570 39.468 39.000 -0.169 0.000 1.007 276 F HN 0.383 nan 8.300 nan 0.000 0.536 277 D N -0.333 120.196 120.400 0.215 0.000 2.501 277 D HA 0.138 4.908 4.640 0.217 0.000 0.224 277 D C -0.089 176.377 176.300 0.276 0.000 1.202 277 D CA -0.096 54.024 54.000 0.200 0.000 0.829 277 D CB -0.456 40.443 40.800 0.164 0.000 1.023 277 D HN 0.161 nan 8.370 nan 0.000 0.499 278 F N -1.348 118.588 119.950 -0.024 0.000 2.713 278 F HA 0.712 5.369 4.527 0.216 0.000 0.311 278 F C -1.774 173.980 175.800 -0.077 0.000 1.141 278 F CA -1.363 56.618 58.000 -0.031 0.000 0.939 278 F CB 1.312 40.290 39.000 -0.037 0.000 1.325 278 F HN -0.200 nan 8.300 nan 0.000 0.453 279 E N 1.966 122.071 120.200 -0.158 0.000 2.234 279 E HA 0.573 5.053 4.350 0.217 0.000 0.266 279 E C -1.613 174.845 176.600 -0.237 0.000 0.877 279 E CA -0.890 55.342 56.400 -0.281 0.000 0.758 279 E CB 1.934 31.582 29.700 -0.087 0.000 1.170 279 E HN 0.805 nan 8.360 nan 0.000 0.415 280 L N 3.301 124.325 121.223 -0.332 0.000 2.380 280 L HA 0.209 4.679 4.340 0.217 0.000 0.273 280 L C 0.704 177.574 176.870 0.000 0.000 1.138 280 L CA -0.280 54.463 54.840 -0.163 0.000 0.832 280 L CB 0.935 42.914 42.059 -0.134 0.000 1.124 280 L HN 0.614 nan 8.230 nan 0.000 0.454 281 S N 0.849 116.618 115.700 0.115 0.000 2.626 281 S HA 0.022 4.622 4.470 0.217 0.000 0.257 281 S C 1.282 175.905 174.600 0.038 0.000 1.288 281 S CA -0.073 58.173 58.200 0.077 0.000 0.980 281 S CB 1.295 64.554 63.200 0.097 0.000 0.975 281 S HN 0.700 nan 8.310 nan 0.000 0.577 282 S N 0.042 115.756 115.700 0.024 0.000 2.368 282 S HA -0.226 4.374 4.470 0.217 0.000 0.225 282 S C 1.979 176.585 174.600 0.010 0.000 1.030 282 S CA 1.710 59.917 58.200 0.012 0.000 0.999 282 S CB -0.850 62.353 63.200 0.005 0.000 0.844 282 S HN 0.764 nan 8.310 nan 0.000 0.459 283 Q N 1.405 121.213 119.800 0.013 0.000 2.084 283 Q HA -0.109 4.361 4.340 0.217 0.000 0.202 283 Q C 1.552 177.546 176.000 -0.009 0.000 0.978 283 Q CA 2.262 58.067 55.803 0.002 0.000 0.844 283 Q CB -0.741 28.002 28.738 0.009 0.000 0.898 283 Q HN 0.560 nan 8.270 nan 0.000 0.426 284 D N -0.740 119.671 120.400 0.018 0.000 2.104 284 D HA -0.179 4.591 4.640 0.217 0.000 0.194 284 D C 1.741 178.009 176.300 -0.053 0.000 0.994 284 D CA 1.351 55.356 54.000 0.008 0.000 0.830 284 D CB -0.118 40.734 40.800 0.086 0.000 0.959 284 D HN 0.300 nan 8.370 nan 0.000 0.452 285 M N 0.415 120.017 119.600 0.003 0.000 2.080 285 M HA -0.107 4.503 4.480 0.217 0.000 0.260 285 M C 2.298 178.604 176.300 0.010 0.000 1.068 285 M CA 1.214 56.552 55.300 0.064 0.000 1.109 285 M CB -1.389 31.263 32.600 0.087 0.000 1.342 285 M HN -0.039 nan 8.290 nan 0.000 0.405 286 T N 0.567 115.104 114.554 -0.028 0.000 2.746 286 T HA -0.113 4.366 4.350 0.217 0.000 0.267 286 T C 1.843 176.459 174.700 -0.140 0.000 1.039 286 T CA 1.950 64.020 62.100 -0.051 0.000 1.142 286 T CB -0.195 68.652 68.868 -0.035 0.000 0.866 286 T HN 0.411 nan 8.240 nan 0.000 0.444 287 T N 2.312 116.746 114.554 -0.200 0.000 2.674 287 T HA 0.029 4.508 4.350 0.217 0.000 0.265 287 T C 1.985 176.206 174.700 -0.798 0.000 1.039 287 T CA 0.963 62.837 62.100 -0.376 0.000 1.150 287 T CB -0.484 68.237 68.868 -0.244 0.000 0.864 287 T HN 0.230 nan 8.240 nan 0.000 0.427 288 L N 0.447 121.281 121.223 -0.650 0.000 2.079 288 L HA -0.055 4.415 4.340 0.217 0.000 0.210 288 L C 2.433 178.976 176.870 -0.544 0.000 1.081 288 L CA 1.075 55.422 54.840 -0.821 0.000 0.752 288 L CB -0.565 40.863 42.059 -1.052 0.000 0.896 288 L HN 0.249 nan 8.230 nan 0.000 0.433 289 L N -0.472 120.623 121.223 -0.214 0.000 2.275 289 L HA -0.157 4.313 4.340 0.217 0.000 0.215 289 L C 2.658 179.512 176.870 -0.027 0.000 1.119 289 L CA 1.213 56.076 54.840 0.039 0.000 0.790 289 L CB -0.448 41.674 42.059 0.105 0.000 0.919 289 L HN 0.382 nan 8.230 nan 0.000 0.443 290 S N -1.639 113.957 115.700 -0.172 0.000 2.561 290 S HA -0.107 4.493 4.470 0.217 0.000 0.225 290 S C 1.494 176.167 174.600 0.122 0.000 0.977 290 S CA 0.257 58.422 58.200 -0.058 0.000 0.926 290 S CB -0.365 62.783 63.200 -0.086 0.000 0.769 290 S HN 0.358 nan 8.310 nan 0.000 0.533 291 Y N 2.145 122.493 120.300 0.081 0.000 2.529 291 Y HA 0.371 5.050 4.550 0.214 0.000 0.290 291 Y C 0.922 176.954 175.900 0.219 0.000 1.177 291 Y CA -1.698 56.491 58.100 0.148 0.000 1.305 291 Y CB -1.550 37.028 38.460 0.197 0.000 1.047 291 Y HN 0.340 nan 8.280 nan 0.000 0.522 292 N N 1.552 120.435 118.700 0.305 0.000 2.412 292 N HA -0.063 4.807 4.740 0.217 0.000 0.258 292 N C 0.761 176.401 175.510 0.216 0.000 1.236 292 N CA 0.459 53.668 53.050 0.265 0.000 0.882 292 N CB 0.502 39.091 38.487 0.170 0.000 1.066 292 N HN 0.029 nan 8.380 nan 0.000 0.465 293 R N 2.168 122.812 120.500 0.241 0.000 2.549 293 R HA 0.169 4.639 4.340 0.217 0.000 0.344 293 R C -0.409 176.020 176.300 0.214 0.000 0.979 293 R CA -0.369 55.834 56.100 0.171 0.000 1.140 293 R CB -0.385 29.962 30.300 0.077 0.000 1.377 293 R HN 0.650 nan 8.270 nan 0.000 0.541 294 N N 0.528 119.358 118.700 0.217 0.000 2.740 294 N HA -0.216 4.654 4.740 0.217 0.000 0.248 294 N C -1.038 174.614 175.510 0.238 0.000 1.062 294 N CA 0.873 54.028 53.050 0.174 0.000 0.704 294 N CB -1.310 37.253 38.487 0.127 0.000 0.968 294 N HN 0.366 nan 8.380 nan 0.000 0.547 295 W N 1.445 122.826 121.300 0.135 0.000 2.329 295 W HA 0.412 5.205 4.660 0.222 0.000 0.312 295 W C 0.004 176.665 176.519 0.236 0.000 1.054 295 W CA -0.718 56.733 57.345 0.178 0.000 1.245 295 W CB 0.682 30.264 29.460 0.203 0.000 1.255 295 W HN -0.048 nan 8.180 nan 0.000 0.436 296 R N 5.012 125.222 120.500 -0.483 0.000 2.294 296 R HA 0.284 4.754 4.340 0.217 0.000 0.319 296 R C 0.749 176.658 176.300 -0.651 0.000 0.984 296 R CA -0.617 55.227 56.100 -0.427 0.000 0.861 296 R CB 1.905 32.041 30.300 -0.273 0.000 1.104 296 R HN 0.491 nan 8.270 nan 0.000 0.451 297 V N 1.551 121.259 119.914 -0.344 0.000 2.255 297 V HA -0.235 4.015 4.120 0.217 0.000 0.247 297 V C 0.744 177.118 176.094 0.466 0.000 1.051 297 V CA 1.468 63.811 62.300 0.073 0.000 1.018 297 V CB 0.020 32.026 31.823 0.304 0.000 0.641 297 V HN 0.787 nan 8.190 nan 0.000 0.445 298 C N 1.229 120.788 119.300 0.431 0.000 2.225 298 C HA 0.784 5.374 4.460 0.217 0.000 0.323 298 C C 0.550 175.764 174.990 0.373 0.000 1.164 298 C CA -0.246 59.076 59.018 0.507 0.000 1.565 298 C CB -0.685 27.540 27.740 0.808 0.000 2.124 298 C HN 0.569 nan 8.230 nan 0.000 0.461 299 A N 4.456 127.388 122.820 0.186 0.000 3.134 299 A HA 0.401 4.851 4.320 0.217 0.000 0.237 299 A C -2.555 175.088 177.584 0.099 0.000 1.233 299 A CA -0.464 51.742 52.037 0.280 0.000 1.112 299 A CB -0.166 18.959 19.000 0.208 0.000 1.365 299 A HN 0.636 nan 8.150 nan 0.000 0.796 300 P HA 0.202 nan 4.420 nan 0.000 0.276 300 P C 0.828 178.062 177.300 -0.109 0.000 1.230 300 P CA -0.369 62.617 63.100 -0.189 0.000 0.776 300 P CB 1.149 32.670 31.700 -0.298 0.000 0.888 301 L N 2.649 123.798 121.223 -0.124 0.000 2.201 301 L HA -0.131 4.339 4.340 0.217 0.000 0.212 301 L C 2.257 179.035 176.870 -0.154 0.000 1.105 301 L CA 2.292 57.056 54.840 -0.127 0.000 0.775 301 L CB -1.178 40.832 42.059 -0.082 0.000 0.913 301 L HN 0.524 nan 8.230 nan 0.000 0.440 302 S N -2.321 113.296 115.700 -0.138 0.000 2.500 302 S HA -0.150 4.450 4.470 0.217 0.000 0.239 302 S C 1.726 176.242 174.600 -0.140 0.000 0.989 302 S CA 0.931 59.053 58.200 -0.130 0.000 0.951 302 S CB -0.653 62.473 63.200 -0.123 0.000 0.759 302 S HN 0.495 nan 8.310 nan 0.000 0.523 303 C N 1.575 120.784 119.300 -0.152 0.000 3.230 303 C HA 0.282 4.872 4.460 0.217 0.000 0.300 303 C C 2.710 177.553 174.990 -0.245 0.000 1.292 303 C CA 0.229 59.189 59.018 -0.096 0.000 1.707 303 C CB -0.705 27.053 27.740 0.029 0.000 2.181 303 C HN 0.835 nan 8.230 nan 0.000 0.655 304 T N -1.707 112.523 114.554 -0.539 0.000 3.051 304 T HA -0.076 4.404 4.350 0.217 0.000 0.269 304 T C 1.454 175.982 174.700 -0.286 0.000 1.127 304 T CA 1.556 63.080 62.100 -0.961 0.000 1.107 304 T CB -0.270 68.226 68.868 -0.620 0.000 0.898 304 T HN 0.368 nan 8.240 nan 0.000 0.517 305 S N -0.072 115.554 115.700 -0.123 0.000 2.548 305 S HA 0.095 4.695 4.470 0.217 0.000 0.215 305 S C 0.633 175.261 174.600 0.047 0.000 0.976 305 S CA -0.518 57.674 58.200 -0.014 0.000 0.908 305 S CB -0.403 62.767 63.200 -0.051 0.000 0.781 305 S HN 0.647 nan 8.310 nan 0.000 0.519 306 H N 3.341 122.403 119.070 -0.014 0.000 3.001 306 H HA 0.011 4.700 4.556 0.222 0.000 0.334 306 H C 1.417 176.781 175.328 0.060 0.000 1.034 306 H CA 0.806 56.869 56.048 0.026 0.000 1.420 306 H CB 0.707 30.500 29.762 0.052 0.000 1.405 306 H HN 0.311 nan 8.280 nan 0.000 0.593 307 K N 3.428 123.829 120.400 0.001 0.000 2.113 307 K HA -0.163 4.287 4.320 0.217 0.000 0.208 307 K C 0.342 177.022 176.600 0.134 0.000 1.047 307 K CA 1.971 58.291 56.287 0.055 0.000 0.928 307 K CB 0.152 32.630 32.500 -0.037 0.000 0.716 307 K HN 0.446 nan 8.250 nan 0.000 0.446 308 D N 0.138 120.675 120.400 0.229 0.000 2.319 308 D HA -0.043 4.727 4.640 0.217 0.000 0.230 308 D C -0.363 175.924 176.300 -0.023 0.000 1.094 308 D CA -0.056 53.990 54.000 0.076 0.000 0.856 308 D CB -0.356 40.463 40.800 0.032 0.000 0.915 308 D HN 0.243 nan 8.370 nan 0.000 0.517 309 Y N 3.175 123.435 120.300 -0.068 0.000 2.721 309 Y HA 0.019 4.702 4.550 0.223 0.000 0.329 309 Y C -1.340 174.325 175.900 -0.393 0.000 1.211 309 Y CA -1.290 56.646 58.100 -0.273 0.000 1.512 309 Y CB 1.002 39.295 38.460 -0.278 0.000 1.249 309 Y HN -0.086 nan 8.280 nan 0.000 0.549 310 P HA -0.044 nan 4.420 nan 0.000 0.235 310 P C -0.037 176.876 177.300 -0.645 0.000 1.177 310 P CA 1.006 63.594 63.100 -0.853 0.000 0.785 310 P CB 0.182 31.301 31.700 -0.969 0.000 0.885 311 F N -1.529 118.018 119.950 -0.672 0.000 2.708 311 F HA 0.245 4.894 4.527 0.202 0.000 0.300 311 F C 1.978 177.786 175.800 0.012 0.000 1.118 311 F CA -0.648 57.201 58.000 -0.253 0.000 1.307 311 F CB -0.938 37.943 39.000 -0.198 0.000 0.986 311 F HN -0.038 nan 8.300 nan 0.000 0.522 312 H N -0.459 118.777 119.070 0.277 0.000 2.395 312 H HA 0.048 4.736 4.556 0.220 0.000 0.299 312 H C 0.926 176.341 175.328 0.144 0.000 1.070 312 H CA 0.681 56.868 56.048 0.232 0.000 1.356 312 H CB 0.109 29.980 29.762 0.182 0.000 1.401 312 H HN 0.112 nan 8.280 nan 0.000 0.524 313 E N 1.415 121.734 120.200 0.199 0.000 2.404 313 E HA -0.066 4.414 4.350 0.217 0.000 0.261 313 E C 1.342 178.019 176.600 0.128 0.000 1.074 313 E CA 0.083 56.546 56.400 0.106 0.000 0.917 313 E CB 1.095 30.801 29.700 0.011 0.000 0.965 313 E HN 0.430 nan 8.360 nan 0.000 0.433 314 E N 1.710 121.971 120.200 0.101 0.000 2.085 314 E HA -0.166 4.314 4.350 0.217 0.000 0.194 314 E C 0.225 176.992 176.600 0.279 0.000 0.994 314 E CA 1.247 57.755 56.400 0.181 0.000 0.801 314 E CB 0.158 29.989 29.700 0.219 0.000 0.743 314 E HN 0.386 nan 8.360 nan 0.000 0.453 315 F N 0.000 119.995 119.950 0.075 0.000 2.286 315 F HA 0.000 4.654 4.527 0.212 0.000 0.279 315 F CA 0.000 58.035 58.000 0.058 0.000 1.383 315 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574