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 1d5b_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLNWFQQKP GKSPKTLIYR DATA SEQUENCE TNRLVDGVPS RFSGSGSGQD YSLTISSLEY EDMGIYYcLQ YDEFPYTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.025 54.000 0.042 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 I N 2.168 122.758 120.570 0.032 0.000 2.906 2 I HA -0.060 4.114 4.170 0.007 0.000 0.301 2 I C 0.445 176.582 176.117 0.033 0.000 1.221 2 I CA 0.838 62.152 61.300 0.025 0.000 1.435 2 I CB 0.225 38.228 38.000 0.006 0.000 1.345 2 I HN 0.178 nan 8.210 nan 0.000 0.558 3 K N 8.216 128.638 120.400 0.036 0.000 2.262 3 K HA 0.324 4.648 4.320 0.007 0.000 0.282 3 K C -0.803 175.824 176.600 0.045 0.000 1.066 3 K CA -0.695 55.621 56.287 0.047 0.000 0.901 3 K CB 0.669 33.199 32.500 0.049 0.000 1.089 3 K HN 0.458 nan 8.250 nan 0.000 0.476 4 M N 3.922 123.553 119.600 0.052 0.000 2.055 4 M HA 0.163 4.647 4.480 0.007 0.000 0.347 4 M C -0.577 175.767 176.300 0.073 0.000 1.123 4 M CA -0.273 55.052 55.300 0.043 0.000 1.035 4 M CB 0.875 33.486 32.600 0.019 0.000 1.484 4 M HN 0.494 nan 8.290 nan 0.000 0.428 5 T N 3.708 118.306 114.554 0.074 0.000 2.882 5 T HA 0.494 4.848 4.350 0.007 0.000 0.287 5 T C 0.027 174.791 174.700 0.107 0.000 0.992 5 T CA -0.486 61.667 62.100 0.087 0.000 1.076 5 T CB 1.423 70.337 68.868 0.077 0.000 0.961 5 T HN 0.494 nan 8.240 nan 0.000 0.490 6 Q N 1.381 121.248 119.800 0.113 0.000 2.323 6 Q HA 0.677 5.022 4.340 0.007 0.000 0.271 6 Q C -1.057 175.003 176.000 0.100 0.000 1.048 6 Q CA -0.645 55.239 55.803 0.135 0.000 0.792 6 Q CB 2.329 31.158 28.738 0.151 0.000 1.280 6 Q HN 0.634 nan 8.270 nan 0.000 0.441 7 S N 1.829 117.586 115.700 0.095 0.000 2.543 7 S HA 0.559 5.034 4.470 0.007 0.000 0.274 7 S C -2.630 172.001 174.600 0.051 0.000 1.149 7 S CA -0.933 57.306 58.200 0.065 0.000 0.866 7 S CB 1.315 64.551 63.200 0.060 0.000 1.111 7 S HN 0.478 nan 8.310 nan 0.000 0.457 8 P HA 0.311 nan 4.420 nan 0.000 0.275 8 P C 0.164 177.480 177.300 0.026 0.000 1.270 8 P CA -0.296 62.824 63.100 0.033 0.000 0.791 8 P CB 0.425 32.144 31.700 0.031 0.000 1.089 9 S N -1.486 114.230 115.700 0.026 0.000 2.458 9 S HA 0.063 4.538 4.470 0.007 0.000 0.223 9 S C 0.890 175.481 174.600 -0.016 0.000 1.019 9 S CA 0.359 58.569 58.200 0.016 0.000 0.937 9 S CB -0.041 63.178 63.200 0.031 0.000 0.788 9 S HN 0.440 nan 8.310 nan 0.000 0.511 10 S N 1.396 117.080 115.700 -0.026 0.000 2.503 10 S HA 0.747 5.221 4.470 0.007 0.000 0.301 10 S C -0.746 173.726 174.600 -0.212 0.000 1.087 10 S CA -0.549 57.574 58.200 -0.129 0.000 1.042 10 S CB 1.787 64.978 63.200 -0.015 0.000 1.043 10 S HN 0.277 nan 8.310 nan 0.000 0.489 11 M N 3.373 122.698 119.600 -0.458 0.000 2.277 11 M HA 0.530 5.014 4.480 0.007 0.000 0.282 11 M C -2.473 173.508 176.300 -0.531 0.000 1.074 11 M CA -0.271 54.827 55.300 -0.338 0.000 0.954 11 M CB 1.036 33.529 32.600 -0.178 0.000 1.672 11 M HN 0.608 nan 8.290 nan 0.000 0.471 12 Y N 2.598 122.923 120.300 0.041 0.000 2.485 12 Y HA 0.966 5.521 4.550 0.008 0.000 0.345 12 Y C -0.065 175.852 175.900 0.029 0.000 0.998 12 Y CA -0.789 57.346 58.100 0.058 0.000 1.059 12 Y CB 2.026 40.543 38.460 0.095 0.000 1.234 12 Y HN 0.908 nan 8.280 nan 0.000 0.461 13 A N 0.685 123.603 122.820 0.164 0.000 2.609 13 A HA 0.789 5.114 4.320 0.007 0.000 0.291 13 A C -1.086 176.540 177.584 0.070 0.000 1.096 13 A CA -0.863 51.221 52.037 0.079 0.000 0.684 13 A CB 0.984 19.989 19.000 0.009 0.000 1.282 13 A HN 0.708 nan 8.150 nan 0.000 0.412 14 S N 0.760 116.481 115.700 0.034 0.000 2.654 14 S HA 0.650 5.125 4.470 0.007 0.000 0.283 14 S C -0.165 174.436 174.600 0.002 0.000 1.180 14 S CA -0.811 57.398 58.200 0.014 0.000 1.021 14 S CB 0.687 63.887 63.200 -0.000 0.000 1.018 14 S HN 0.618 nan 8.310 nan 0.000 0.532 15 L N 2.470 123.693 121.223 0.001 0.000 2.654 15 L HA 0.305 4.650 4.340 0.007 0.000 0.271 15 L C 1.571 178.437 176.870 -0.008 0.000 1.169 15 L CA 1.750 56.594 54.840 0.006 0.000 0.947 15 L CB -0.966 41.104 42.059 0.018 0.000 1.232 15 L HN 1.261 nan 8.230 nan 0.000 0.486 16 G N 2.556 111.345 108.800 -0.018 0.000 2.391 16 G HA2 -0.166 3.798 3.960 0.007 0.000 0.204 16 G HA3 -0.166 3.798 3.960 0.007 0.000 0.204 16 G C 0.438 175.315 174.900 -0.039 0.000 1.012 16 G CA -0.426 44.658 45.100 -0.027 0.000 0.651 16 G HN 0.495 nan 8.290 nan 0.000 0.494 17 E N 0.796 120.975 120.200 -0.034 0.000 2.438 17 E HA 0.247 4.601 4.350 0.007 0.000 0.261 17 E C 0.358 176.918 176.600 -0.066 0.000 1.103 17 E CA -0.104 56.272 56.400 -0.040 0.000 0.959 17 E CB 0.611 30.297 29.700 -0.025 0.000 0.958 17 E HN 0.342 nan 8.360 nan 0.000 0.447 18 R N 2.006 122.462 120.500 -0.072 0.000 2.198 18 R HA 0.255 4.600 4.340 0.007 0.000 0.339 18 R C -0.903 175.332 176.300 -0.109 0.000 1.020 18 R CA -0.302 55.737 56.100 -0.101 0.000 0.864 18 R CB 0.894 31.140 30.300 -0.090 0.000 1.105 18 R HN 0.246 nan 8.270 nan 0.000 0.463 19 V N 3.412 123.238 119.914 -0.147 0.000 2.834 19 V HA 0.592 4.717 4.120 0.007 0.000 0.313 19 V C -0.741 175.236 176.094 -0.196 0.000 1.060 19 V CA -0.114 62.095 62.300 -0.153 0.000 0.989 19 V CB 2.130 33.855 31.823 -0.163 0.000 1.041 19 V HN 0.882 nan 8.190 nan 0.000 0.459 20 T N 6.068 120.514 114.554 -0.180 0.000 3.172 20 T HA 0.539 4.893 4.350 0.007 0.000 0.320 20 T C -0.956 173.631 174.700 -0.189 0.000 1.085 20 T CA -0.516 61.463 62.100 -0.202 0.000 1.052 20 T CB 0.719 69.498 68.868 -0.148 0.000 1.107 20 T HN 0.716 nan 8.240 nan 0.000 0.458 21 I N 2.489 122.902 120.570 -0.261 0.000 2.707 21 I HA 0.880 5.055 4.170 0.007 0.000 0.309 21 I C 0.153 176.209 176.117 -0.101 0.000 1.001 21 I CA -1.022 60.164 61.300 -0.190 0.000 1.129 21 I CB 2.182 40.027 38.000 -0.258 0.000 1.308 21 I HN 0.720 nan 8.210 nan 0.000 0.466 22 T N 0.272 114.875 114.554 0.080 0.000 2.901 22 T HA 0.625 4.979 4.350 0.007 0.000 0.293 22 T C -1.012 173.907 174.700 0.366 0.000 1.084 22 T CA -0.784 61.445 62.100 0.216 0.000 1.008 22 T CB 1.673 70.612 68.868 0.119 0.000 1.170 22 T HN 0.956 nan 8.240 nan 0.000 0.509 23 c N 1.514 120.347 118.600 0.388 0.000 2.701 23 c HA 0.828 5.402 4.570 0.007 0.000 0.336 23 c C -1.583 172.639 174.090 0.220 0.000 1.123 23 c CA -0.617 55.876 56.329 0.273 0.000 1.326 23 c CB 0.709 43.321 42.510 0.170 0.000 1.833 23 c HN 1.062 nan 8.230 nan 0.000 0.473 24 K N 3.220 123.709 120.400 0.148 0.000 2.244 24 K HA 0.798 5.123 4.320 0.007 0.000 0.260 24 K C 0.353 177.013 176.600 0.100 0.000 0.951 24 K CA 0.069 56.435 56.287 0.131 0.000 0.826 24 K CB 1.854 34.410 32.500 0.094 0.000 1.108 24 K HN 0.876 nan 8.250 nan 0.000 0.433 25 A N 0.932 123.818 122.820 0.111 0.000 3.293 25 A HA 0.491 4.816 4.320 0.007 0.000 0.163 25 A C 0.122 177.738 177.584 0.054 0.000 2.052 25 A CA 0.163 52.240 52.037 0.066 0.000 1.062 25 A CB 0.014 19.059 19.000 0.075 0.000 1.908 25 A HN 0.542 nan 8.150 nan 0.000 0.790 26 S N -0.992 114.735 115.700 0.045 0.000 2.822 26 S HA 0.234 4.709 4.470 0.007 0.000 0.251 26 S C -0.878 173.742 174.600 0.033 0.000 0.946 26 S CA 0.200 58.422 58.200 0.037 0.000 1.377 26 S CB 0.074 63.292 63.200 0.031 0.000 1.230 26 S HN 0.753 nan 8.310 nan 0.000 0.671 27 Q N -0.351 119.473 119.800 0.039 0.000 2.939 27 Q HA 0.182 4.526 4.340 0.007 0.000 0.274 27 Q C -2.152 173.876 176.000 0.048 0.000 0.941 27 Q CA -0.924 54.900 55.803 0.035 0.000 0.824 27 Q CB -0.015 28.737 28.738 0.024 0.000 1.779 27 Q HN -0.021 nan 8.270 nan 0.000 0.470 28 D N 2.003 122.430 120.400 0.045 0.000 2.422 28 D HA 0.017 4.661 4.640 0.007 0.000 0.283 28 D C 0.912 177.246 176.300 0.057 0.000 1.428 28 D CA 0.384 54.419 54.000 0.058 0.000 1.117 28 D CB 0.139 40.962 40.800 0.038 0.000 1.120 28 D HN 0.489 nan 8.370 nan 0.000 0.543 29 I N -0.493 120.117 120.570 0.067 0.000 3.686 29 I HA 0.055 4.230 4.170 0.007 0.000 0.308 29 I C 0.089 176.224 176.117 0.029 0.000 1.254 29 I CA -0.405 60.895 61.300 0.001 0.000 1.175 29 I CB -0.468 37.467 38.000 -0.107 0.000 1.009 29 I HN 0.202 nan 8.210 nan 0.000 0.459 30 N N 2.455 121.193 118.700 0.062 0.000 2.701 30 N HA -0.308 4.436 4.740 0.007 0.000 0.250 30 N C 0.816 176.175 175.510 -0.251 0.000 1.046 30 N CA 1.303 54.341 53.050 -0.021 0.000 0.733 30 N CB -1.244 37.289 38.487 0.076 0.000 0.973 30 N HN 0.978 nan 8.380 nan 0.000 0.541 31 S N -3.862 111.801 115.700 -0.060 0.000 3.127 31 S HA -0.308 4.166 4.470 0.007 0.000 0.281 31 S C -0.001 174.348 174.600 -0.418 0.000 1.293 31 S CA 1.067 59.212 58.200 -0.093 0.000 1.156 31 S CB -2.216 60.934 63.200 -0.083 0.000 1.389 31 S HN 0.430 nan 8.310 nan 0.000 0.672 32 Y N 1.603 121.631 120.300 -0.452 0.000 2.623 32 Y HA 0.704 5.257 4.550 0.005 0.000 0.341 32 Y C 0.496 175.844 175.900 -0.919 0.000 1.292 32 Y CA -0.234 57.295 58.100 -0.951 0.000 1.840 32 Y CB 0.110 37.850 38.460 -1.201 0.000 1.865 32 Y HN 0.624 nan 8.280 nan 0.000 0.440 33 L N 1.741 122.743 121.223 -0.369 0.000 2.409 33 L HA 0.624 4.968 4.340 0.007 0.000 0.262 33 L C -1.374 175.395 176.870 -0.169 0.000 0.992 33 L CA -0.653 53.979 54.840 -0.347 0.000 0.817 33 L CB 1.801 43.417 42.059 -0.738 0.000 1.350 33 L HN 0.217 nan 8.230 nan 0.000 0.411 34 N N 2.123 120.622 118.700 -0.334 0.000 2.453 34 N HA 0.517 5.261 4.740 0.007 0.000 0.290 34 N C -1.993 173.036 175.510 -0.802 0.000 1.250 34 N CA -0.300 52.489 53.050 -0.435 0.000 0.815 34 N CB 1.686 39.856 38.487 -0.529 0.000 1.381 34 N HN 0.516 nan 8.380 nan 0.000 0.510 35 W N 0.398 121.390 121.300 -0.512 0.000 2.739 35 W HA 0.529 5.193 4.660 0.007 0.000 0.331 35 W C -0.870 175.383 176.519 -0.444 0.000 1.049 35 W CA -0.500 56.640 57.345 -0.341 0.000 1.234 35 W CB 0.963 30.390 29.460 -0.055 0.000 1.404 35 W HN 0.279 nan 8.180 nan 0.000 0.477 36 F N 1.635 121.829 119.950 0.408 0.000 2.523 36 F HA 0.510 5.041 4.527 0.007 0.000 0.329 36 F C 0.064 175.975 175.800 0.185 0.000 1.061 36 F CA -1.394 56.759 58.000 0.256 0.000 0.967 36 F CB 1.866 41.016 39.000 0.250 0.000 1.218 36 F HN 0.137 nan 8.300 nan 0.000 0.480 37 Q N 2.174 122.091 119.800 0.196 0.000 2.274 37 Q HA 0.258 4.602 4.340 0.007 0.000 0.268 37 Q C -1.593 174.365 176.000 -0.070 0.000 1.015 37 Q CA -0.661 55.031 55.803 -0.186 0.000 0.775 37 Q CB 2.032 30.512 28.738 -0.430 0.000 1.256 37 Q HN 0.815 nan 8.270 nan 0.000 0.442 38 Q N 4.809 124.586 119.800 -0.039 0.000 2.425 38 Q HA 0.320 4.664 4.340 0.007 0.000 0.254 38 Q C -0.982 174.999 176.000 -0.032 0.000 1.032 38 Q CA -0.505 55.302 55.803 0.008 0.000 0.798 38 Q CB 1.027 29.830 28.738 0.109 0.000 1.210 38 Q HN 0.439 nan 8.270 nan 0.000 0.491 39 K N 3.701 124.072 120.400 -0.048 0.000 2.219 39 K HA 0.292 4.617 4.320 0.007 0.000 0.258 39 K C -2.333 174.265 176.600 -0.004 0.000 1.008 39 K CA -1.528 54.739 56.287 -0.034 0.000 0.928 39 K CB 0.227 32.705 32.500 -0.037 0.000 0.983 39 K HN 0.491 nan 8.250 nan 0.000 0.484 40 P HA -0.086 nan 4.420 nan 0.000 0.269 40 P C 0.399 177.707 177.300 0.013 0.000 1.217 40 P CA 0.543 63.657 63.100 0.022 0.000 0.783 40 P CB 0.263 31.983 31.700 0.033 0.000 0.898 41 G N 0.232 109.040 108.800 0.014 0.000 2.280 41 G HA2 -0.305 3.659 3.960 0.007 0.000 0.282 41 G HA3 -0.305 3.659 3.960 0.007 0.000 0.282 41 G C -0.051 174.846 174.900 -0.004 0.000 1.000 41 G CA 0.651 45.754 45.100 0.006 0.000 0.751 41 G HN 0.565 nan 8.290 nan 0.000 0.515 42 K N -0.076 120.319 120.400 -0.009 0.000 2.426 42 K HA 0.559 4.883 4.320 0.007 0.000 0.251 42 K C 0.502 177.084 176.600 -0.030 0.000 0.941 42 K CA -0.164 56.112 56.287 -0.019 0.000 0.808 42 K CB 1.867 34.356 32.500 -0.018 0.000 1.265 42 K HN 0.298 nan 8.250 nan 0.000 0.432 43 S N 1.391 117.067 115.700 -0.041 0.000 2.589 43 S HA 0.264 4.738 4.470 0.007 0.000 0.265 43 S C -2.188 172.375 174.600 -0.062 0.000 1.342 43 S CA -0.885 57.276 58.200 -0.064 0.000 1.005 43 S CB 0.159 63.320 63.200 -0.066 0.000 0.909 43 S HN 0.256 nan 8.310 nan 0.000 0.555 44 P HA 0.226 nan 4.420 nan 0.000 0.273 44 P C -0.760 176.528 177.300 -0.019 0.000 1.258 44 P CA -0.330 62.731 63.100 -0.065 0.000 0.802 44 P CB 0.304 31.893 31.700 -0.185 0.000 1.040 45 K N -0.400 120.038 120.400 0.062 0.000 2.588 45 K HA 0.277 4.601 4.320 0.007 0.000 0.250 45 K C -1.355 175.370 176.600 0.208 0.000 0.972 45 K CA -0.366 55.969 56.287 0.080 0.000 0.821 45 K CB 1.081 33.589 32.500 0.014 0.000 1.249 45 K HN 0.253 nan 8.250 nan 0.000 0.442 46 T N 4.980 119.682 114.554 0.246 0.000 2.814 46 T HA 0.142 4.496 4.350 0.007 0.000 0.297 46 T C 0.898 175.670 174.700 0.120 0.000 0.956 46 T CA -0.265 62.015 62.100 0.300 0.000 1.123 46 T CB 0.719 69.762 68.868 0.290 0.000 0.902 46 T HN 0.449 nan 8.240 nan 0.000 0.528 47 L N 3.611 124.871 121.223 0.062 0.000 2.433 47 L HA 0.512 4.856 4.340 0.007 0.000 0.200 47 L C 0.342 177.218 176.870 0.009 0.000 1.059 47 L CA 1.001 55.813 54.840 -0.047 0.000 0.835 47 L CB 0.268 42.224 42.059 -0.172 0.000 1.076 47 L HN 0.592 nan 8.230 nan 0.000 0.481 48 I N -0.844 119.767 120.570 0.068 0.000 2.607 48 I HA 0.235 4.410 4.170 0.007 0.000 0.290 48 I C -1.381 174.785 176.117 0.082 0.000 1.129 48 I CA -0.952 60.383 61.300 0.060 0.000 1.042 48 I CB 2.139 40.217 38.000 0.129 0.000 1.242 48 I HN -0.009 nan 8.210 nan 0.000 0.421 49 Y N 3.076 123.388 120.300 0.020 0.000 2.549 49 Y HA 0.646 5.199 4.550 0.006 0.000 0.339 49 Y C 0.590 176.533 175.900 0.071 0.000 1.053 49 Y CA -1.722 56.381 58.100 0.005 0.000 1.105 49 Y CB 0.845 39.290 38.460 -0.026 0.000 1.258 49 Y HN 0.583 nan 8.280 nan 0.000 0.478 50 R N 2.319 122.997 120.500 0.296 0.000 3.059 50 R HA -0.267 4.078 4.340 0.007 0.000 0.251 50 R C 0.264 176.567 176.300 0.005 0.000 0.886 50 R CA 1.169 57.364 56.100 0.159 0.000 0.634 50 R CB -1.506 28.915 30.300 0.200 0.000 1.282 50 R HN 1.223 nan 8.270 nan 0.000 0.487 51 T N -1.154 113.416 114.554 0.025 0.000 11.518 51 T HA -0.371 3.984 4.350 0.007 0.000 0.419 51 T C 0.889 175.665 174.700 0.126 0.000 1.444 51 T CA 2.640 64.814 62.100 0.122 0.000 2.411 51 T CB -0.821 68.151 68.868 0.173 0.000 2.890 51 T HN 0.877 nan 8.240 nan 0.000 0.966 52 N N -0.332 118.371 118.700 0.005 0.000 2.129 52 N HA 0.167 4.912 4.740 0.007 0.000 0.222 52 N C 0.003 175.435 175.510 -0.130 0.000 1.303 52 N CA -0.367 52.667 53.050 -0.027 0.000 0.897 52 N CB 0.329 38.807 38.487 -0.016 0.000 1.093 52 N HN 0.265 nan 8.380 nan 0.000 0.501 53 R N 0.847 121.168 120.500 -0.298 0.000 2.296 53 R HA 0.214 4.559 4.340 0.007 0.000 0.323 53 R C -0.814 175.156 176.300 -0.549 0.000 1.067 53 R CA -0.604 55.195 56.100 -0.502 0.000 0.946 53 R CB 0.576 30.366 30.300 -0.850 0.000 0.991 53 R HN 0.067 nan 8.270 nan 0.000 0.448 54 L N 3.866 124.944 121.223 -0.241 0.000 2.360 54 L HA 0.099 4.443 4.340 0.007 0.000 0.276 54 L C 0.257 177.138 176.870 0.019 0.000 1.121 54 L CA 0.104 54.890 54.840 -0.090 0.000 0.845 54 L CB 1.125 43.180 42.059 -0.007 0.000 1.143 54 L HN 0.310 nan 8.230 nan 0.000 0.452 55 V N 2.795 122.787 119.914 0.131 0.000 2.872 55 V HA -0.026 4.099 4.120 0.007 0.000 0.307 55 V C 0.518 176.687 176.094 0.124 0.000 1.072 55 V CA -0.257 62.192 62.300 0.249 0.000 1.148 55 V CB 0.751 32.690 31.823 0.193 0.000 0.954 55 V HN 0.657 nan 8.190 nan 0.000 0.490 56 D N 2.086 122.556 120.400 0.118 0.000 2.372 56 D HA 0.438 5.082 4.640 0.007 0.000 0.243 56 D C 0.983 177.313 176.300 0.050 0.000 1.121 56 D CA 1.354 55.397 54.000 0.073 0.000 0.898 56 D CB 1.364 42.203 40.800 0.066 0.000 1.202 56 D HN 0.867 nan 8.370 nan 0.000 0.428 57 G N 1.131 109.956 108.800 0.041 0.000 2.195 57 G HA2 -0.202 3.762 3.960 0.007 0.000 0.224 57 G HA3 -0.202 3.762 3.960 0.007 0.000 0.224 57 G C 0.117 175.034 174.900 0.028 0.000 0.990 57 G CA 0.127 45.246 45.100 0.031 0.000 0.639 57 G HN 0.527 nan 8.290 nan 0.000 0.514 58 V N 2.831 122.762 119.914 0.029 0.000 2.407 58 V HA 0.485 4.610 4.120 0.007 0.000 0.278 58 V C -1.057 175.091 176.094 0.090 0.000 1.037 58 V CA -1.357 60.955 62.300 0.020 0.000 0.900 58 V CB 1.345 33.143 31.823 -0.041 0.000 0.983 58 V HN 0.181 nan 8.190 nan 0.000 0.459 59 P HA 0.057 nan 4.420 nan 0.000 0.270 59 P C 0.711 178.126 177.300 0.191 0.000 1.216 59 P CA 0.163 63.368 63.100 0.176 0.000 0.788 59 P CB 0.447 32.278 31.700 0.218 0.000 0.883 60 S N 0.240 116.005 115.700 0.109 0.000 2.470 60 S HA -0.070 4.404 4.470 0.007 0.000 0.225 60 S C 1.560 176.184 174.600 0.040 0.000 1.006 60 S CA 0.315 58.559 58.200 0.074 0.000 0.934 60 S CB -0.366 62.855 63.200 0.036 0.000 0.778 60 S HN 0.526 nan 8.310 nan 0.000 0.517 61 R N 0.592 121.085 120.500 -0.010 0.000 2.249 61 R HA -0.009 4.335 4.340 0.007 0.000 0.230 61 R C -0.331 175.838 176.300 -0.219 0.000 1.121 61 R CA 0.669 56.687 56.100 -0.137 0.000 0.997 61 R CB -0.717 29.454 30.300 -0.215 0.000 0.867 61 R HN 0.288 nan 8.270 nan 0.000 0.465 62 F N 1.855 121.777 119.950 -0.046 0.000 2.467 62 F HA 0.200 4.731 4.527 0.007 0.000 0.362 62 F C 0.365 176.121 175.800 -0.073 0.000 1.090 62 F CA 0.246 58.206 58.000 -0.066 0.000 1.202 62 F CB 1.456 40.437 39.000 -0.031 0.000 1.113 62 F HN -0.117 nan 8.300 nan 0.000 0.541 63 S N 1.538 117.268 115.700 0.050 0.000 2.541 63 S HA 0.668 5.142 4.470 0.007 0.000 0.280 63 S C -0.142 174.443 174.600 -0.023 0.000 1.112 63 S CA -0.898 57.302 58.200 0.001 0.000 0.925 63 S CB 1.866 65.042 63.200 -0.040 0.000 1.067 63 S HN 0.825 nan 8.310 nan 0.000 0.479 64 G N 1.144 109.945 108.800 0.001 0.000 2.329 64 G HA2 0.541 4.505 3.960 0.007 0.000 0.309 64 G HA3 0.541 4.505 3.960 0.007 0.000 0.309 64 G C -0.543 174.385 174.900 0.046 0.000 1.110 64 G CA -0.281 44.843 45.100 0.041 0.000 0.923 64 G HN 0.543 nan 8.290 nan 0.000 0.430 65 S N 1.152 116.893 115.700 0.069 0.000 2.570 65 S HA 0.950 5.424 4.470 0.007 0.000 0.286 65 S C 0.047 174.702 174.600 0.091 0.000 1.099 65 S CA 0.463 58.688 58.200 0.042 0.000 0.913 65 S CB 1.604 64.796 63.200 -0.013 0.000 1.085 65 S HN 2.202 nan 8.310 nan 0.000 0.480 66 G N 1.246 110.024 108.800 -0.036 0.000 2.355 66 G HA2 0.439 4.403 3.960 0.007 0.000 0.619 66 G HA3 0.439 4.403 3.960 0.007 0.000 0.619 66 G C -0.633 173.952 174.900 -0.524 0.000 1.337 66 G CA 0.208 45.137 45.100 -0.285 0.000 0.993 66 G HN 2.140 nan 8.290 nan 0.000 0.599 67 S N -1.760 113.243 115.700 -1.161 0.000 2.683 67 S HA 0.835 5.310 4.470 0.007 0.000 0.264 67 S C 1.401 175.647 174.600 -0.589 0.000 1.066 67 S CA 0.740 58.517 58.200 -0.705 0.000 0.846 67 S CB 0.815 63.862 63.200 -0.254 0.000 1.114 67 S HN 3.114 nan 8.310 nan 0.000 0.476 68 G N 1.925 110.649 108.800 -0.126 0.000 2.793 68 G HA2 -0.409 3.555 3.960 0.007 0.000 0.334 68 G HA3 -0.409 3.555 3.960 0.007 0.000 0.334 68 G C 0.598 175.570 174.900 0.120 0.000 1.186 68 G CA 1.893 46.982 45.100 -0.019 0.000 0.960 68 G HN 1.961 nan 8.290 nan 0.000 0.562 69 Q N -0.297 119.539 119.800 0.061 0.000 2.113 69 Q HA 0.388 4.733 4.340 0.007 0.000 0.225 69 Q C -0.808 175.303 176.000 0.184 0.000 0.786 69 Q CA 0.096 56.017 55.803 0.197 0.000 0.989 69 Q CB 0.980 29.777 28.738 0.097 0.000 1.174 69 Q HN 0.508 nan 8.270 nan 0.000 0.470 70 D N 0.937 121.286 120.400 -0.086 0.000 2.408 70 D HA 0.378 5.023 4.640 0.007 0.000 0.243 70 D C -1.258 174.798 176.300 -0.406 0.000 1.075 70 D CA -0.230 53.716 54.000 -0.089 0.000 0.832 70 D CB 1.235 41.977 40.800 -0.096 0.000 1.162 70 D HN 0.039 nan 8.370 nan 0.000 0.515 71 Y N 0.003 120.364 120.300 0.102 0.000 2.581 71 Y HA 0.466 5.020 4.550 0.006 0.000 0.345 71 Y C 0.278 176.355 175.900 0.296 0.000 1.036 71 Y CA -0.858 57.352 58.100 0.183 0.000 1.042 71 Y CB 2.203 40.784 38.460 0.201 0.000 1.289 71 Y HN 0.288 nan 8.280 nan 0.000 0.471 72 S N 1.300 117.250 115.700 0.416 0.000 2.570 72 S HA 0.756 5.230 4.470 0.007 0.000 0.270 72 S C -2.027 172.476 174.600 -0.160 0.000 1.149 72 S CA -0.897 57.406 58.200 0.171 0.000 0.837 72 S CB 1.846 65.065 63.200 0.032 0.000 1.124 72 S HN 0.831 nan 8.310 nan 0.000 0.465 73 L N 1.630 122.481 121.223 -0.620 0.000 2.349 73 L HA 0.735 5.079 4.340 0.007 0.000 0.278 73 L C -0.968 175.630 176.870 -0.454 0.000 0.996 73 L CA 0.006 54.386 54.840 -0.766 0.000 0.825 73 L CB 1.868 43.048 42.059 -1.465 0.000 1.243 73 L HN 0.900 nan 8.230 nan 0.000 0.412 74 T N 5.649 120.022 114.554 -0.301 0.000 2.888 74 T HA 0.602 4.956 4.350 0.007 0.000 0.284 74 T C -0.346 174.172 174.700 -0.304 0.000 1.017 74 T CA -0.281 61.664 62.100 -0.257 0.000 1.022 74 T CB 1.347 70.108 68.868 -0.178 0.000 1.013 74 T HN 0.425 nan 8.240 nan 0.000 0.465 75 I N 2.876 123.235 120.570 -0.352 0.000 2.466 75 I HA 0.170 4.344 4.170 0.007 0.000 0.279 75 I C 1.620 177.548 176.117 -0.315 0.000 1.033 75 I CA -0.516 60.490 61.300 -0.490 0.000 1.123 75 I CB 1.636 39.293 38.000 -0.572 0.000 1.237 75 I HN 0.789 nan 8.210 nan 0.000 0.460 76 S N 3.642 119.186 115.700 -0.259 0.000 2.380 76 S HA -0.185 4.289 4.470 0.007 0.000 0.229 76 S C 0.993 175.506 174.600 -0.145 0.000 1.050 76 S CA 1.379 59.478 58.200 -0.167 0.000 1.100 76 S CB -0.077 63.045 63.200 -0.129 0.000 0.984 76 S HN 0.591 nan 8.310 nan 0.000 0.434 77 S N 0.070 115.676 115.700 -0.156 0.000 2.594 77 S HA 0.605 5.080 4.470 0.007 0.000 0.296 77 S C -1.167 173.357 174.600 -0.126 0.000 1.124 77 S CA -0.902 57.231 58.200 -0.111 0.000 1.011 77 S CB 1.220 64.377 63.200 -0.072 0.000 1.016 77 S HN 0.446 nan 8.310 nan 0.000 0.485 78 L N 4.902 126.067 121.223 -0.096 0.000 2.278 78 L HA 0.542 4.887 4.340 0.007 0.000 0.287 78 L C -0.009 176.856 176.870 -0.009 0.000 1.072 78 L CA 0.498 55.292 54.840 -0.078 0.000 0.819 78 L CB 0.641 42.662 42.059 -0.064 0.000 1.176 78 L HN 0.657 nan 8.230 nan 0.000 0.435 79 E N 3.078 123.286 120.200 0.014 0.000 2.202 79 E HA 0.059 4.414 4.350 0.007 0.000 0.272 79 E C 0.325 176.997 176.600 0.121 0.000 0.951 79 E CA -0.476 55.996 56.400 0.121 0.000 0.813 79 E CB 1.297 31.084 29.700 0.146 0.000 1.151 79 E HN 0.618 nan 8.360 nan 0.000 0.398 80 Y N 2.074 122.381 120.300 0.011 0.000 2.264 80 Y HA -0.288 4.266 4.550 0.008 0.000 0.282 80 Y C 1.307 177.231 175.900 0.041 0.000 1.204 80 Y CA 2.136 60.245 58.100 0.015 0.000 1.228 80 Y CB -0.868 37.592 38.460 -0.001 0.000 0.971 80 Y HN 0.557 nan 8.280 nan 0.000 0.538 81 E N -0.188 119.493 120.200 -0.865 0.000 2.515 81 E HA -0.132 4.222 4.350 0.007 0.000 0.201 81 E C 0.263 176.766 176.600 -0.161 0.000 1.071 81 E CA 0.997 57.007 56.400 -0.651 0.000 0.880 81 E CB -0.346 28.980 29.700 -0.623 0.000 0.828 81 E HN 0.601 nan 8.360 nan 0.000 0.540 82 D N 0.614 121.007 120.400 -0.012 0.000 2.363 82 D HA 0.044 4.688 4.640 0.007 0.000 0.214 82 D C 0.530 176.967 176.300 0.228 0.000 1.093 82 D CA -0.058 54.062 54.000 0.200 0.000 0.837 82 D CB 0.137 41.092 40.800 0.257 0.000 0.948 82 D HN 0.195 nan 8.370 nan 0.000 0.507 83 M N 1.534 121.199 119.600 0.108 0.000 2.228 83 M HA 0.401 4.885 4.480 0.007 0.000 0.351 83 M C 0.318 176.679 176.300 0.102 0.000 1.233 83 M CA 0.869 56.240 55.300 0.118 0.000 1.129 83 M CB 0.420 33.062 32.600 0.071 0.000 1.604 83 M HN 0.263 nan 8.290 nan 0.000 0.457 84 G N 4.971 113.850 108.800 0.132 0.000 2.356 84 G HA2 0.208 4.173 3.960 0.007 0.000 0.288 84 G HA3 0.208 4.173 3.960 0.007 0.000 0.288 84 G C -1.571 173.370 174.900 0.068 0.000 1.302 84 G CA -0.971 44.155 45.100 0.044 0.000 0.887 84 G HN 0.635 nan 8.290 nan 0.000 0.521 85 I N 0.759 121.314 120.570 -0.024 0.000 2.331 85 I HA 0.439 4.613 4.170 0.007 0.000 0.292 85 I C -0.786 175.274 176.117 -0.095 0.000 0.998 85 I CA -0.807 60.474 61.300 -0.031 0.000 1.267 85 I CB 0.576 38.534 38.000 -0.069 0.000 1.386 85 I HN 0.376 nan 8.210 nan 0.000 0.476 86 Y N 6.022 126.288 120.300 -0.057 0.000 2.341 86 Y HA 0.498 5.052 4.550 0.007 0.000 0.337 86 Y C -0.405 175.550 175.900 0.091 0.000 1.014 86 Y CA -0.539 57.643 58.100 0.138 0.000 1.111 86 Y CB 1.294 39.870 38.460 0.192 0.000 1.194 86 Y HN 0.343 nan 8.280 nan 0.000 0.462 87 Y N 1.416 122.026 120.300 0.516 0.000 2.485 87 Y HA 0.609 5.163 4.550 0.007 0.000 0.345 87 Y C -0.020 176.027 175.900 0.245 0.000 0.998 87 Y CA -1.288 57.066 58.100 0.425 0.000 1.059 87 Y CB 1.551 40.292 38.460 0.468 0.000 1.234 87 Y HN 0.705 nan 8.280 nan 0.000 0.461 88 c N 2.170 120.821 118.600 0.086 0.000 2.435 88 c HA 0.919 5.494 4.570 0.007 0.000 0.333 88 c C -0.752 173.228 174.090 -0.184 0.000 1.202 88 c CA -1.277 54.716 56.329 -0.560 0.000 1.830 88 c CB 0.588 42.439 42.510 -1.098 0.000 2.326 88 c HN 0.918 nan 8.230 nan 0.000 0.507 89 L N 2.380 123.398 121.223 -0.341 0.000 2.431 89 L HA 0.620 4.965 4.340 0.007 0.000 0.266 89 L C -0.994 175.707 176.870 -0.282 0.000 0.978 89 L CA -0.275 54.409 54.840 -0.260 0.000 0.822 89 L CB 2.132 44.091 42.059 -0.167 0.000 1.310 89 L HN 0.961 nan 8.230 nan 0.000 0.409 90 Q N 3.128 122.773 119.800 -0.260 0.000 2.347 90 Q HA 0.320 4.664 4.340 0.007 0.000 0.262 90 Q C -1.131 174.698 176.000 -0.285 0.000 0.980 90 Q CA -0.319 55.322 55.803 -0.268 0.000 0.867 90 Q CB 1.079 29.677 28.738 -0.233 0.000 1.242 90 Q HN 0.599 nan 8.270 nan 0.000 0.453 91 Y N 0.026 119.992 120.300 -0.556 0.000 2.751 91 Y HA 0.432 4.986 4.550 0.006 0.000 0.289 91 Y C 0.225 175.747 175.900 -0.630 0.000 1.110 91 Y CA -1.173 56.277 58.100 -1.084 0.000 1.251 91 Y CB 0.098 37.768 38.460 -1.316 0.000 1.178 91 Y HN 0.713 nan 8.280 nan 0.000 0.540 92 D N 0.928 121.039 120.400 -0.483 0.000 2.289 92 D HA -0.026 4.619 4.640 0.007 0.000 0.207 92 D C 0.367 176.495 176.300 -0.287 0.000 0.966 92 D CA 0.811 54.562 54.000 -0.414 0.000 0.868 92 D CB 0.514 41.204 40.800 -0.183 0.000 0.943 92 D HN 0.610 nan 8.370 nan 0.000 0.514 93 E N -1.269 118.822 120.200 -0.181 0.000 2.390 93 E HA 0.185 4.539 4.350 0.007 0.000 0.280 93 E C -1.364 175.161 176.600 -0.126 0.000 0.992 93 E CA -0.755 55.551 56.400 -0.156 0.000 0.790 93 E CB 0.553 30.215 29.700 -0.063 0.000 1.248 93 E HN -0.138 nan 8.360 nan 0.000 0.447 94 F N 2.661 122.631 119.950 0.034 0.000 2.384 94 F HA 0.381 4.911 4.527 0.006 0.000 0.338 94 F C -1.567 174.205 175.800 -0.046 0.000 1.103 94 F CA -1.512 56.423 58.000 -0.107 0.000 1.157 94 F CB 0.594 39.483 39.000 -0.185 0.000 1.167 94 F HN 0.213 nan 8.300 nan 0.000 0.529 95 P HA 0.156 nan 4.420 nan 0.000 0.284 95 P C -1.206 176.166 177.300 0.121 0.000 1.258 95 P CA -0.419 62.752 63.100 0.118 0.000 0.824 95 P CB 0.665 32.411 31.700 0.077 0.000 1.038 96 Y N 0.595 120.916 120.300 0.034 0.000 2.597 96 Y HA 0.249 4.803 4.550 0.006 0.000 0.336 96 Y C 1.536 177.359 175.900 -0.128 0.000 1.216 96 Y CA -0.003 58.035 58.100 -0.104 0.000 1.463 96 Y CB -0.383 38.001 38.460 -0.127 0.000 1.303 96 Y HN 0.341 nan 8.280 nan 0.000 0.576 97 T N 0.270 114.810 114.554 -0.023 0.000 2.900 97 T HA 0.749 5.103 4.350 0.007 0.000 0.295 97 T C -0.924 173.690 174.700 -0.144 0.000 1.044 97 T CA -0.927 61.155 62.100 -0.029 0.000 0.995 97 T CB 1.213 70.113 68.868 0.053 0.000 1.072 97 T HN 0.195 nan 8.240 nan 0.000 0.473 98 F N 0.600 120.601 119.950 0.086 0.000 2.432 98 F HA 0.678 5.210 4.527 0.008 0.000 0.329 98 F C 1.346 177.221 175.800 0.126 0.000 1.076 98 F CA -0.492 57.576 58.000 0.112 0.000 1.018 98 F CB 1.315 40.371 39.000 0.093 0.000 1.201 98 F HN 0.983 nan 8.300 nan 0.000 0.489 99 G N -0.051 108.964 108.800 0.358 0.000 2.580 99 G HA2 0.219 4.184 3.960 0.007 0.000 0.278 99 G HA3 0.219 4.184 3.960 0.007 0.000 0.278 99 G C 0.803 175.896 174.900 0.322 0.000 1.212 99 G CA -0.247 45.002 45.100 0.248 0.000 0.939 99 G HN 0.680 nan 8.290 nan 0.000 0.513 100 S N -0.744 115.082 115.700 0.210 0.000 2.399 100 S HA 0.205 4.679 4.470 0.007 0.000 0.231 100 S C 1.260 175.938 174.600 0.130 0.000 1.022 100 S CA 1.746 60.055 58.200 0.182 0.000 0.983 100 S CB -0.826 62.443 63.200 0.115 0.000 0.803 100 S HN 2.295 nan 8.310 nan 0.000 0.480 101 G N -0.342 108.472 108.800 0.024 0.000 2.907 101 G HA2 -0.082 3.882 3.960 0.007 0.000 0.686 101 G HA3 -0.082 3.882 3.960 0.007 0.000 0.686 101 G C -0.589 174.229 174.900 -0.136 0.000 1.115 101 G CA -0.384 44.531 45.100 -0.308 0.000 0.760 101 G HN 0.362 nan 8.290 nan 0.000 0.620 102 T N 2.523 117.036 114.554 -0.068 0.000 2.797 102 T HA 0.560 4.914 4.350 0.007 0.000 0.279 102 T C 0.506 175.202 174.700 -0.006 0.000 0.991 102 T CA -0.496 61.597 62.100 -0.011 0.000 0.979 102 T CB 1.729 70.613 68.868 0.028 0.000 0.943 102 T HN 0.739 nan 8.240 nan 0.000 0.444 103 K N 2.548 122.929 120.400 -0.031 0.000 2.144 103 K HA 0.541 4.865 4.320 0.007 0.000 0.270 103 K C -1.101 175.472 176.600 -0.045 0.000 1.005 103 K CA -0.733 55.548 56.287 -0.010 0.000 0.932 103 K CB 0.542 33.030 32.500 -0.020 0.000 1.021 103 K HN 0.342 nan 8.250 nan 0.000 0.462 104 L N 3.828 125.072 121.223 0.035 0.000 2.377 104 L HA 0.342 4.686 4.340 0.007 0.000 0.270 104 L C -1.384 175.489 176.870 0.005 0.000 0.991 104 L CA 0.087 54.916 54.840 -0.018 0.000 0.851 104 L CB 1.385 43.501 42.059 0.094 0.000 1.218 104 L HN 0.714 nan 8.230 nan 0.000 0.420 105 E N 4.779 124.927 120.200 -0.086 0.000 2.207 105 E HA 0.488 4.843 4.350 0.007 0.000 0.270 105 E C -0.868 175.860 176.600 0.214 0.000 0.927 105 E CA -0.897 55.574 56.400 0.118 0.000 0.799 105 E CB 2.480 32.352 29.700 0.287 0.000 1.172 105 E HN 0.474 nan 8.360 nan 0.000 0.404 106 I N 2.331 123.026 120.570 0.208 0.000 2.396 106 I HA 0.108 4.282 4.170 0.007 0.000 0.289 106 I C 0.471 176.707 176.117 0.198 0.000 1.056 106 I CA -0.225 61.170 61.300 0.158 0.000 1.365 106 I CB 0.277 38.322 38.000 0.076 0.000 1.407 106 I HN 0.239 nan 8.210 nan 0.000 0.509 107 K N 8.218 128.722 120.400 0.175 0.000 2.276 107 K HA 0.445 4.770 4.320 0.007 0.000 0.283 107 K C -0.291 176.240 176.600 -0.115 0.000 1.044 107 K CA -0.403 55.961 56.287 0.129 0.000 0.944 107 K CB 0.851 33.440 32.500 0.149 0.000 1.012 107 K HN 0.784 nan 8.250 nan 0.000 0.472 108 R N 0.364 120.594 120.500 -0.449 0.000 2.962 108 R HA 0.350 4.695 4.340 0.007 0.000 0.256 108 R C -0.896 175.170 176.300 -0.389 0.000 1.199 108 R CA -0.978 54.820 56.100 -0.503 0.000 1.012 108 R CB 0.278 30.193 30.300 -0.641 0.000 1.289 108 R HN 0.558 nan 8.270 nan 0.000 0.462 109 T N -0.783 113.637 114.554 -0.223 0.000 2.910 109 T HA 0.344 4.699 4.350 0.007 0.000 0.293 109 T C 0.677 175.423 174.700 0.076 0.000 1.015 109 T CA -0.784 61.294 62.100 -0.037 0.000 1.094 109 T CB 1.100 69.959 68.868 -0.015 0.000 0.968 109 T HN 0.320 nan 8.240 nan 0.000 0.521 110 V N 1.717 121.757 119.914 0.210 0.000 3.332 110 V HA 0.463 4.588 4.120 0.007 0.000 0.305 110 V C 0.777 177.033 176.094 0.269 0.000 1.114 110 V CA 0.433 62.936 62.300 0.338 0.000 1.194 110 V CB 0.433 32.399 31.823 0.239 0.000 1.027 110 V HN 1.375 nan 8.190 nan 0.000 0.492 111 A N 2.611 125.639 122.820 0.347 0.000 2.500 111 A HA 0.730 5.055 4.320 0.007 0.000 0.288 111 A C -0.331 177.386 177.584 0.221 0.000 1.045 111 A CA 0.019 52.199 52.037 0.238 0.000 0.830 111 A CB 0.748 19.870 19.000 0.203 0.000 1.337 111 A HN 1.519 nan 8.150 nan 0.000 0.400 112 A N 3.982 126.886 122.820 0.139 0.000 2.406 112 A HA 0.738 5.062 4.320 0.007 0.000 0.243 112 A C -2.149 175.409 177.584 -0.044 0.000 1.082 112 A CA -0.932 51.118 52.037 0.022 0.000 0.786 112 A CB -0.279 18.751 19.000 0.051 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.495 113 P HA 0.299 nan 4.420 nan 0.000 0.284 113 P C -0.857 176.375 177.300 -0.112 0.000 1.258 113 P CA -0.395 62.647 63.100 -0.097 0.000 0.824 113 P CB 1.379 32.861 31.700 -0.364 0.000 1.038 114 S N 0.894 116.549 115.700 -0.076 0.000 2.422 114 S HA 0.285 4.760 4.470 0.007 0.000 0.298 114 S C 0.188 174.487 174.600 -0.503 0.000 1.118 114 S CA -0.607 57.421 58.200 -0.286 0.000 1.083 114 S CB 0.300 63.375 63.200 -0.207 0.000 0.971 114 S HN 0.195 nan 8.310 nan 0.000 0.478 115 V N 5.116 124.713 119.914 -0.528 0.000 2.385 115 V HA 0.411 4.536 4.120 0.007 0.000 0.269 115 V C -0.614 175.148 176.094 -0.553 0.000 1.043 115 V CA -0.396 61.651 62.300 -0.422 0.000 0.906 115 V CB -0.473 31.190 31.823 -0.266 0.000 0.995 115 V HN 0.686 nan 8.190 nan 0.000 0.467 116 F N 4.821 124.713 119.950 -0.097 0.000 2.480 116 F HA 0.674 5.205 4.527 0.007 0.000 0.329 116 F C 0.011 175.659 175.800 -0.254 0.000 1.091 116 F CA -0.767 57.103 58.000 -0.216 0.000 0.972 116 F CB 1.763 40.591 39.000 -0.287 0.000 1.150 116 F HN 0.306 nan 8.300 nan 0.000 0.467 117 I N 2.631 123.120 120.570 -0.134 0.000 2.509 117 I HA 0.518 4.692 4.170 0.007 0.000 0.293 117 I C -1.718 174.301 176.117 -0.164 0.000 1.020 117 I CA -0.697 60.607 61.300 0.007 0.000 1.088 117 I CB 1.319 39.450 38.000 0.217 0.000 1.267 117 I HN 0.398 nan 8.210 nan 0.000 0.430 118 F N 7.539 127.647 119.950 0.263 0.000 2.477 118 F HA 0.556 5.087 4.527 0.007 0.000 0.335 118 F C -2.312 173.494 175.800 0.010 0.000 1.130 118 F CA -2.295 55.767 58.000 0.105 0.000 0.948 118 F CB 1.317 40.360 39.000 0.073 0.000 1.154 118 F HN 0.233 nan 8.300 nan 0.000 0.439 119 P HA 0.248 nan 4.420 nan 0.000 0.276 119 P C -2.578 174.586 177.300 -0.226 0.000 1.244 119 P CA -1.417 61.361 63.100 -0.536 0.000 0.801 119 P CB 0.190 31.314 31.700 -0.961 0.000 1.006 120 P HA -0.039 nan 4.420 nan 0.000 0.260 120 P C 0.206 177.403 177.300 -0.172 0.000 1.172 120 P CA 0.672 63.597 63.100 -0.291 0.000 0.760 120 P CB 0.127 31.476 31.700 -0.584 0.000 0.773 121 S N 2.259 117.879 115.700 -0.133 0.000 2.576 121 S HA -0.008 4.466 4.470 0.007 0.000 0.272 121 S C 1.253 175.809 174.600 -0.074 0.000 1.352 121 S CA -0.115 58.030 58.200 -0.091 0.000 1.021 121 S CB 0.247 63.394 63.200 -0.089 0.000 0.887 121 S HN 0.498 nan 8.310 nan 0.000 0.542 122 D N 2.486 122.856 120.400 -0.050 0.000 2.078 122 D HA -0.179 4.465 4.640 0.007 0.000 0.193 122 D C 1.487 177.768 176.300 -0.033 0.000 0.990 122 D CA 1.938 55.919 54.000 -0.032 0.000 0.827 122 D CB -0.809 39.978 40.800 -0.022 0.000 0.975 122 D HN 0.792 nan 8.370 nan 0.000 0.451 123 E N 0.304 120.481 120.200 -0.037 0.000 2.033 123 E HA -0.303 4.051 4.350 0.007 0.000 0.199 123 E C 2.252 178.827 176.600 -0.041 0.000 1.011 123 E CA 1.392 57.770 56.400 -0.035 0.000 0.815 123 E CB -0.349 29.328 29.700 -0.038 0.000 0.755 123 E HN 0.450 nan 8.360 nan 0.000 0.451 124 Q N 0.699 120.464 119.800 -0.057 0.000 2.217 124 Q HA -0.219 4.125 4.340 0.007 0.000 0.209 124 Q C 2.132 178.094 176.000 -0.064 0.000 0.988 124 Q CA 1.265 57.027 55.803 -0.068 0.000 0.878 124 Q CB -0.058 28.623 28.738 -0.094 0.000 0.909 124 Q HN 0.336 nan 8.270 nan 0.000 0.424 125 L N 0.515 121.703 121.223 -0.058 0.000 2.131 125 L HA -0.109 4.235 4.340 0.007 0.000 0.206 125 L C 2.326 179.189 176.870 -0.011 0.000 1.087 125 L CA 1.237 56.057 54.840 -0.033 0.000 0.767 125 L CB -0.342 41.710 42.059 -0.011 0.000 0.917 125 L HN 0.279 nan 8.230 nan 0.000 0.441 126 K N -0.075 120.317 120.400 -0.014 0.000 2.585 126 K HA -0.014 4.310 4.320 0.007 0.000 0.194 126 K C 0.608 177.202 176.600 -0.010 0.000 1.037 126 K CA 0.505 56.787 56.287 -0.007 0.000 0.964 126 K CB -0.024 32.470 32.500 -0.010 0.000 0.787 126 K HN 0.235 nan 8.250 nan 0.000 0.488 127 S N -0.468 115.223 115.700 -0.016 0.000 2.702 127 S HA 0.462 4.936 4.470 0.007 0.000 0.272 127 S C 1.361 175.953 174.600 -0.013 0.000 1.068 127 S CA -0.560 57.630 58.200 -0.017 0.000 0.964 127 S CB 0.374 63.559 63.200 -0.026 0.000 1.307 127 S HN 0.177 nan 8.310 nan 0.000 0.567 128 G N 0.866 109.657 108.800 -0.015 0.000 2.425 128 G HA2 0.170 4.134 3.960 0.007 0.000 0.213 128 G HA3 0.170 4.134 3.960 0.007 0.000 0.213 128 G C 0.841 175.734 174.900 -0.012 0.000 1.201 128 G CA 1.227 46.321 45.100 -0.010 0.000 0.799 128 G HN 0.877 nan 8.290 nan 0.000 0.534 129 T N -2.261 112.274 114.554 -0.031 0.000 2.902 129 T HA 0.678 5.032 4.350 0.007 0.000 0.287 129 T C -0.370 174.269 174.700 -0.102 0.000 1.048 129 T CA 0.063 62.133 62.100 -0.049 0.000 0.941 129 T CB 1.783 70.616 68.868 -0.057 0.000 1.432 129 T HN 1.086 nan 8.240 nan 0.000 0.586 130 A N 0.805 123.522 122.820 -0.171 0.000 2.491 130 A HA 0.643 4.967 4.320 0.007 0.000 0.293 130 A C -0.463 176.909 177.584 -0.353 0.000 1.047 130 A CA -0.712 51.125 52.037 -0.334 0.000 0.735 130 A CB 1.015 19.649 19.000 -0.608 0.000 1.281 130 A HN 1.469 nan 8.150 nan 0.000 0.398 131 S N 0.779 116.296 115.700 -0.304 0.000 2.538 131 S HA 0.761 5.236 4.470 0.007 0.000 0.288 131 S C -0.656 173.819 174.600 -0.208 0.000 1.108 131 S CA -0.733 57.316 58.200 -0.251 0.000 0.971 131 S CB 1.507 64.611 63.200 -0.160 0.000 1.041 131 S HN 1.088 nan 8.310 nan 0.000 0.483 132 V N 2.892 122.682 119.914 -0.208 0.000 2.439 132 V HA 0.523 4.647 4.120 0.007 0.000 0.282 132 V C -0.124 176.064 176.094 0.157 0.000 1.039 132 V CA -0.603 61.702 62.300 0.007 0.000 0.913 132 V CB 1.346 33.222 31.823 0.090 0.000 0.983 132 V HN 0.840 nan 8.190 nan 0.000 0.460 133 V N 3.513 123.634 119.914 0.344 0.000 2.630 133 V HA 0.517 4.641 4.120 0.007 0.000 0.305 133 V C -0.181 176.257 176.094 0.573 0.000 1.046 133 V CA -0.522 62.041 62.300 0.438 0.000 0.934 133 V CB 1.888 33.921 31.823 0.349 0.000 1.003 133 V HN 1.020 nan 8.190 nan 0.000 0.451 134 c N 5.681 124.584 118.600 0.507 0.000 2.482 134 c HA 0.701 5.275 4.570 0.007 0.000 0.317 134 c C -0.742 173.513 174.090 0.276 0.000 1.197 134 c CA -0.543 55.974 56.329 0.314 0.000 1.432 134 c CB 0.340 42.909 42.510 0.098 0.000 2.062 134 c HN 0.961 nan 8.230 nan 0.000 0.471 135 L N 5.553 126.945 121.223 0.281 0.000 2.322 135 L HA 0.678 5.023 4.340 0.007 0.000 0.281 135 L C -1.339 175.689 176.870 0.263 0.000 1.014 135 L CA -0.691 54.349 54.840 0.334 0.000 0.815 135 L CB 1.590 43.934 42.059 0.475 0.000 1.247 135 L HN 0.628 nan 8.230 nan 0.000 0.421 136 L N 5.544 126.901 121.223 0.224 0.000 2.337 136 L HA 0.396 4.740 4.340 0.007 0.000 0.269 136 L C -0.023 177.085 176.870 0.396 0.000 1.018 136 L CA 0.166 55.086 54.840 0.133 0.000 0.876 136 L CB 0.950 42.941 42.059 -0.113 0.000 1.236 136 L HN 0.525 nan 8.230 nan 0.000 0.436 137 N N 2.477 121.418 118.700 0.403 0.000 2.473 137 N HA 0.170 4.914 4.740 0.007 0.000 0.291 137 N C -0.464 175.259 175.510 0.355 0.000 1.083 137 N CA -0.549 52.742 53.050 0.402 0.000 0.951 137 N CB 0.760 39.510 38.487 0.438 0.000 1.164 137 N HN 0.488 nan 8.380 nan 0.000 0.480 138 N N 2.192 121.023 118.700 0.217 0.000 2.637 138 N HA -0.232 4.512 4.740 0.007 0.000 0.287 138 N C -1.277 174.328 175.510 0.158 0.000 1.130 138 N CA 1.134 54.246 53.050 0.102 0.000 0.764 138 N CB -1.131 37.413 38.487 0.096 0.000 0.935 138 N HN 0.431 nan 8.380 nan 0.000 0.558 139 F N -0.634 119.382 119.950 0.110 0.000 2.640 139 F HA 0.828 5.359 4.527 0.007 0.000 0.324 139 F C -0.796 175.168 175.800 0.274 0.000 1.077 139 F CA -1.400 56.641 58.000 0.068 0.000 0.965 139 F CB 1.429 40.323 39.000 -0.176 0.000 1.351 139 F HN 0.059 nan 8.300 nan 0.000 0.487 140 Y N 1.876 122.378 120.300 0.338 0.000 2.424 140 Y HA 0.510 5.064 4.550 0.007 0.000 0.323 140 Y C -3.092 173.098 175.900 0.483 0.000 1.174 140 Y CA -2.063 56.257 58.100 0.367 0.000 1.060 140 Y CB 2.398 40.981 38.460 0.206 0.000 1.314 140 Y HN 0.564 nan 8.280 nan 0.000 0.439 141 P HA 0.228 nan 4.420 nan 0.000 0.279 141 P C -0.417 176.882 177.300 -0.002 0.000 1.282 141 P CA -0.174 62.485 63.100 -0.735 0.000 0.788 141 P CB 1.208 32.464 31.700 -0.741 0.000 1.139 142 R N -0.508 119.750 120.500 -0.404 0.000 2.193 142 R HA 0.021 4.366 4.340 0.007 0.000 0.213 142 R C 0.899 177.209 176.300 0.016 0.000 1.055 142 R CA 0.996 56.969 56.100 -0.211 0.000 0.995 142 R CB -1.162 28.422 30.300 -1.193 0.000 0.893 142 R HN 0.297 nan 8.270 nan 0.000 0.459 143 E N 1.495 121.620 120.200 -0.124 0.000 3.435 143 E HA 0.050 4.404 4.350 0.007 0.000 0.255 143 E C -0.446 176.129 176.600 -0.042 0.000 1.445 143 E CA 0.333 56.677 56.400 -0.093 0.000 1.460 143 E CB -0.079 29.534 29.700 -0.145 0.000 1.283 143 E HN 0.499 nan 8.360 nan 0.000 0.423 144 A N 1.208 124.055 122.820 0.044 0.000 2.288 144 A HA 0.642 4.967 4.320 0.007 0.000 0.328 144 A C -0.261 177.292 177.584 -0.052 0.000 1.123 144 A CA -0.678 51.374 52.037 0.025 0.000 0.861 144 A CB 1.151 20.183 19.000 0.054 0.000 1.272 144 A HN 0.206 nan 8.150 nan 0.000 0.490 145 K N 0.060 120.412 120.400 -0.079 0.000 2.371 145 K HA 0.664 4.988 4.320 0.007 0.000 0.251 145 K C -1.954 174.577 176.600 -0.115 0.000 0.934 145 K CA -0.440 55.798 56.287 -0.082 0.000 0.798 145 K CB 2.070 34.531 32.500 -0.066 0.000 1.204 145 K HN 0.454 nan 8.250 nan 0.000 0.427 146 V N 3.974 123.825 119.914 -0.105 0.000 2.709 146 V HA 0.378 4.502 4.120 0.007 0.000 0.308 146 V C -1.267 174.739 176.094 -0.146 0.000 1.062 146 V CA -0.774 61.430 62.300 -0.159 0.000 0.901 146 V CB 1.732 33.454 31.823 -0.167 0.000 1.003 146 V HN 0.894 nan 8.190 nan 0.000 0.425 147 Q N 2.601 122.272 119.800 -0.214 0.000 2.347 147 Q HA 0.562 4.906 4.340 0.007 0.000 0.271 147 Q C -1.874 173.989 176.000 -0.227 0.000 1.064 147 Q CA -0.771 54.950 55.803 -0.137 0.000 0.800 147 Q CB 2.136 30.830 28.738 -0.073 0.000 1.304 147 Q HN 0.623 nan 8.270 nan 0.000 0.438 148 W N 1.963 123.260 121.300 -0.005 0.000 2.365 148 W HA 0.481 5.145 4.660 0.007 0.000 0.316 148 W C -0.023 176.481 176.519 -0.026 0.000 1.164 148 W CA -0.324 57.022 57.345 0.001 0.000 1.204 148 W CB 1.608 31.086 29.460 0.030 0.000 1.213 148 W HN 0.558 nan 8.180 nan 0.000 0.539 149 K N 3.163 123.725 120.400 0.270 0.000 2.761 149 K HA 0.181 4.506 4.320 0.007 0.000 0.257 149 K C 0.367 176.973 176.600 0.009 0.000 1.053 149 K CA -0.323 56.014 56.287 0.084 0.000 1.035 149 K CB 0.849 33.343 32.500 -0.010 0.000 1.267 149 K HN 0.412 nan 8.250 nan 0.000 0.505 150 V N -0.023 119.838 119.914 -0.089 0.000 2.259 150 V HA -0.038 4.086 4.120 0.007 0.000 0.226 150 V C 0.446 176.302 176.094 -0.397 0.000 1.016 150 V CA 0.999 63.054 62.300 -0.409 0.000 1.000 150 V CB -0.144 31.348 31.823 -0.552 0.000 0.647 150 V HN 0.622 nan 8.190 nan 0.000 0.466 151 D N 1.533 121.724 120.400 -0.349 0.000 2.638 151 D HA 0.285 4.929 4.640 0.007 0.000 0.245 151 D C 0.063 176.277 176.300 -0.143 0.000 1.176 151 D CA 0.151 54.022 54.000 -0.215 0.000 0.996 151 D CB -0.747 39.966 40.800 -0.146 0.000 1.012 151 D HN 0.662 nan 8.370 nan 0.000 0.515 152 N N 0.767 119.394 118.700 -0.122 0.000 2.696 152 N HA -0.231 4.513 4.740 0.007 0.000 0.249 152 N C -0.394 175.074 175.510 -0.070 0.000 1.090 152 N CA 0.306 53.307 53.050 -0.082 0.000 0.716 152 N CB -0.381 38.067 38.487 -0.065 0.000 1.020 152 N HN 0.309 nan 8.380 nan 0.000 0.548 153 A N 1.020 123.790 122.820 -0.084 0.000 2.586 153 A HA 0.467 4.792 4.320 0.007 0.000 0.320 153 A C 0.346 177.907 177.584 -0.039 0.000 1.281 153 A CA -0.493 51.505 52.037 -0.066 0.000 0.775 153 A CB 0.653 19.597 19.000 -0.094 0.000 1.122 153 A HN 0.278 nan 8.150 nan 0.000 0.470 154 L N 3.111 124.326 121.223 -0.014 0.000 2.737 154 L HA -0.081 4.264 4.340 0.007 0.000 0.275 154 L C 0.734 177.627 176.870 0.037 0.000 1.179 154 L CA -0.188 54.664 54.840 0.019 0.000 0.970 154 L CB -0.036 42.029 42.059 0.010 0.000 1.268 154 L HN 0.669 nan 8.230 nan 0.000 0.485 155 Q N 2.621 122.472 119.800 0.085 0.000 2.839 155 Q HA 0.154 4.498 4.340 0.007 0.000 0.229 155 Q C 0.119 176.162 176.000 0.072 0.000 1.140 155 Q CA 0.216 56.071 55.803 0.086 0.000 1.077 155 Q CB 0.519 29.349 28.738 0.153 0.000 1.335 155 Q HN 0.767 nan 8.270 nan 0.000 0.610 156 S N -3.133 112.602 115.700 0.058 0.000 2.511 156 S HA 0.472 4.946 4.470 0.007 0.000 0.283 156 S C 0.158 174.782 174.600 0.039 0.000 1.078 156 S CA -0.324 57.905 58.200 0.048 0.000 0.994 156 S CB 0.669 63.889 63.200 0.033 0.000 1.171 156 S HN 1.126 nan 8.310 nan 0.000 0.444 157 G N 3.037 111.863 108.800 0.043 0.000 2.249 157 G HA2 -0.309 3.655 3.960 0.007 0.000 0.273 157 G HA3 -0.309 3.655 3.960 0.007 0.000 0.273 157 G C 0.379 175.291 174.900 0.021 0.000 1.036 157 G CA 0.524 45.644 45.100 0.033 0.000 0.824 157 G HN 1.380 nan 8.290 nan 0.000 0.504 158 N N -1.150 117.559 118.700 0.015 0.000 2.118 158 N HA 0.144 4.888 4.740 0.007 0.000 0.226 158 N C 0.745 176.218 175.510 -0.062 0.000 1.305 158 N CA 0.834 53.872 53.050 -0.020 0.000 0.890 158 N CB 0.142 38.614 38.487 -0.025 0.000 1.118 158 N HN 0.821 nan 8.380 nan 0.000 0.511 159 S N -0.308 115.381 115.700 -0.018 0.000 2.786 159 S HA 0.664 5.138 4.470 0.007 0.000 0.307 159 S C -0.581 174.051 174.600 0.053 0.000 1.121 159 S CA -0.511 57.680 58.200 -0.015 0.000 0.975 159 S CB 2.237 65.516 63.200 0.131 0.000 1.220 159 S HN 0.142 nan 8.310 nan 0.000 0.550 160 Q N -0.182 119.678 119.800 0.101 0.000 2.429 160 Q HA 0.294 4.638 4.340 0.007 0.000 0.247 160 Q C -1.879 174.201 176.000 0.134 0.000 0.915 160 Q CA -0.116 55.745 55.803 0.097 0.000 0.971 160 Q CB 1.747 30.519 28.738 0.058 0.000 1.468 160 Q HN 0.813 nan 8.270 nan 0.000 0.439 161 E N 0.888 121.165 120.200 0.128 0.000 2.232 161 E HA 0.737 5.091 4.350 0.007 0.000 0.265 161 E C -0.962 175.706 176.600 0.114 0.000 1.001 161 E CA -0.875 55.606 56.400 0.136 0.000 0.870 161 E CB 2.248 32.022 29.700 0.124 0.000 1.175 161 E HN 0.289 nan 8.360 nan 0.000 0.407 162 S N 0.558 116.333 115.700 0.125 0.000 2.543 162 S HA 0.438 4.912 4.470 0.007 0.000 0.271 162 S C -1.359 173.326 174.600 0.142 0.000 1.148 162 S CA -0.642 57.627 58.200 0.116 0.000 0.914 162 S CB 1.266 64.528 63.200 0.103 0.000 1.096 162 S HN 0.271 nan 8.310 nan 0.000 0.471 163 V N 3.039 123.037 119.914 0.140 0.000 2.960 163 V HA 0.745 4.870 4.120 0.007 0.000 0.315 163 V C 0.597 176.791 176.094 0.165 0.000 1.087 163 V CA -0.694 61.712 62.300 0.177 0.000 0.982 163 V CB 1.979 33.906 31.823 0.173 0.000 1.039 163 V HN 1.013 nan 8.190 nan 0.000 0.437 164 T N -0.851 113.816 114.554 0.188 0.000 2.923 164 T HA 0.597 4.951 4.350 0.007 0.000 0.281 164 T C -0.256 174.558 174.700 0.191 0.000 0.995 164 T CA -0.739 61.449 62.100 0.147 0.000 0.985 164 T CB 1.746 70.675 68.868 0.100 0.000 1.114 164 T HN 0.560 nan 8.240 nan 0.000 0.548 165 E N 0.489 120.755 120.200 0.111 0.000 2.359 165 E HA 0.177 4.531 4.350 0.007 0.000 0.255 165 E C 0.057 176.599 176.600 -0.097 0.000 1.191 165 E CA -0.517 55.937 56.400 0.090 0.000 0.952 165 E CB 0.485 30.225 29.700 0.067 0.000 1.152 165 E HN 0.629 nan 8.360 nan 0.000 0.496 166 Q N 1.594 121.244 119.800 -0.250 0.000 2.244 166 Q HA -0.027 4.317 4.340 0.007 0.000 0.276 166 Q C -0.157 175.741 176.000 -0.171 0.000 1.122 166 Q CA 0.237 55.792 55.803 -0.413 0.000 0.920 166 Q CB 0.223 28.748 28.738 -0.355 0.000 1.186 166 Q HN 0.281 nan 8.270 nan 0.000 0.393 167 D N 2.245 122.552 120.400 -0.155 0.000 2.357 167 D HA -0.020 4.624 4.640 0.007 0.000 0.265 167 D C 0.314 176.598 176.300 -0.027 0.000 1.334 167 D CA 0.130 54.095 54.000 -0.057 0.000 0.984 167 D CB 0.665 41.438 40.800 -0.044 0.000 1.077 167 D HN 0.459 nan 8.370 nan 0.000 0.514 168 S N 3.428 119.152 115.700 0.040 0.000 2.448 168 S HA -0.319 4.156 4.470 0.007 0.000 0.250 168 S C 1.691 176.311 174.600 0.032 0.000 1.088 168 S CA 1.758 60.042 58.200 0.141 0.000 1.058 168 S CB -0.167 63.246 63.200 0.354 0.000 0.873 168 S HN 0.551 nan 8.310 nan 0.000 0.473 169 K N 2.187 122.579 120.400 -0.013 0.000 2.218 169 K HA -0.184 4.140 4.320 0.007 0.000 0.205 169 K C 0.573 177.125 176.600 -0.081 0.000 1.046 169 K CA 2.180 58.428 56.287 -0.066 0.000 0.933 169 K CB -0.179 32.299 32.500 -0.037 0.000 0.728 169 K HN 0.614 nan 8.250 nan 0.000 0.454 170 D N -3.650 116.712 120.400 -0.064 0.000 2.619 170 D HA 0.102 4.746 4.640 0.007 0.000 0.300 170 D C -0.414 175.835 176.300 -0.085 0.000 1.502 170 D CA 0.232 54.190 54.000 -0.070 0.000 0.865 170 D CB -0.501 40.269 40.800 -0.049 0.000 1.343 170 D HN -0.010 nan 8.370 nan 0.000 0.447 171 S N -0.068 115.583 115.700 -0.083 0.000 3.521 171 S HA -0.170 4.304 4.470 0.007 0.000 0.328 171 S C 0.457 174.950 174.600 -0.177 0.000 1.165 171 S CA 1.198 59.328 58.200 -0.116 0.000 0.941 171 S CB -1.865 61.277 63.200 -0.097 0.000 0.951 171 S HN 0.842 nan 8.310 nan 0.000 0.539 172 T N -1.167 113.283 114.554 -0.173 0.000 2.927 172 T HA 0.750 5.105 4.350 0.007 0.000 0.281 172 T C -0.025 174.429 174.700 -0.410 0.000 0.998 172 T CA -0.665 61.329 62.100 -0.176 0.000 1.019 172 T CB 1.019 69.845 68.868 -0.070 0.000 1.061 172 T HN 0.162 nan 8.240 nan 0.000 0.518 173 Y N -0.247 119.812 120.300 -0.403 0.000 2.565 173 Y HA 0.656 5.210 4.550 0.007 0.000 0.325 173 Y C 0.743 176.264 175.900 -0.631 0.000 1.221 173 Y CA -0.742 57.032 58.100 -0.543 0.000 1.316 173 Y CB 1.829 39.830 38.460 -0.765 0.000 1.404 173 Y HN 0.774 nan 8.280 nan 0.000 0.527 174 S N 1.045 116.705 115.700 -0.067 0.000 2.543 174 S HA 0.559 5.034 4.470 0.007 0.000 0.273 174 S C -1.865 172.966 174.600 0.386 0.000 1.152 174 S CA -0.740 57.602 58.200 0.237 0.000 0.910 174 S CB 1.608 64.907 63.200 0.165 0.000 1.105 174 S HN 0.572 nan 8.310 nan 0.000 0.465 175 L N 2.558 124.087 121.223 0.509 0.000 2.388 175 L HA 0.908 5.252 4.340 0.007 0.000 0.264 175 L C -0.987 176.033 176.870 0.250 0.000 0.998 175 L CA -0.264 54.780 54.840 0.340 0.000 0.817 175 L CB 2.018 44.268 42.059 0.318 0.000 1.338 175 L HN 0.796 nan 8.230 nan 0.000 0.414 176 S N 1.845 117.669 115.700 0.208 0.000 2.557 176 S HA 0.644 5.118 4.470 0.007 0.000 0.291 176 S C -0.959 173.768 174.600 0.211 0.000 1.116 176 S CA -0.583 57.744 58.200 0.211 0.000 0.992 176 S CB 1.796 65.114 63.200 0.197 0.000 1.028 176 S HN 0.634 nan 8.310 nan 0.000 0.484 177 S N 1.921 117.781 115.700 0.267 0.000 2.519 177 S HA 0.683 5.157 4.470 0.007 0.000 0.309 177 S C -0.778 174.118 174.600 0.494 0.000 1.100 177 S CA -0.344 58.073 58.200 0.361 0.000 1.059 177 S CB 1.213 64.642 63.200 0.381 0.000 1.008 177 S HN 0.809 nan 8.310 nan 0.000 0.478 178 T N 5.631 120.371 114.554 0.309 0.000 2.779 178 T HA 0.403 4.758 4.350 0.007 0.000 0.280 178 T C -0.958 173.648 174.700 -0.156 0.000 0.987 178 T CA -0.456 61.717 62.100 0.122 0.000 0.966 178 T CB 0.808 69.707 68.868 0.053 0.000 0.933 178 T HN 0.513 nan 8.240 nan 0.000 0.442 179 L N 4.835 125.708 121.223 -0.583 0.000 2.272 179 L HA 0.536 4.880 4.340 0.007 0.000 0.289 179 L C -0.448 176.148 176.870 -0.457 0.000 1.032 179 L CA -0.168 54.141 54.840 -0.887 0.000 0.810 179 L CB 0.912 41.885 42.059 -1.810 0.000 1.205 179 L HN 0.653 nan 8.230 nan 0.000 0.422 180 T N 6.338 120.727 114.554 -0.274 0.000 2.807 180 T HA 0.734 5.088 4.350 0.007 0.000 0.279 180 T C -0.493 174.142 174.700 -0.110 0.000 0.993 180 T CA -0.488 61.507 62.100 -0.176 0.000 0.970 180 T CB 1.691 70.490 68.868 -0.115 0.000 0.950 180 T HN 0.451 nan 8.240 nan 0.000 0.441 181 L N -0.175 120.995 121.223 -0.089 0.000 2.479 181 L HA 0.858 5.202 4.340 0.007 0.000 0.255 181 L C 0.312 177.181 176.870 -0.000 0.000 1.026 181 L CA -1.352 53.486 54.840 -0.003 0.000 0.842 181 L CB 0.653 42.766 42.059 0.091 0.000 1.444 181 L HN 0.614 nan 8.230 nan 0.000 0.409 182 S N -0.532 115.193 115.700 0.041 0.000 2.606 182 S HA 0.223 4.697 4.470 0.007 0.000 0.257 182 S C 0.893 175.543 174.600 0.084 0.000 1.327 182 S CA 0.245 58.469 58.200 0.039 0.000 0.984 182 S CB 0.496 63.722 63.200 0.043 0.000 0.941 182 S HN 0.916 nan 8.310 nan 0.000 0.576 183 K N 0.236 120.679 120.400 0.071 0.000 2.148 183 K HA -0.069 4.256 4.320 0.007 0.000 0.204 183 K C 2.138 178.831 176.600 0.155 0.000 1.050 183 K CA 1.098 57.462 56.287 0.129 0.000 0.942 183 K CB -0.793 31.754 32.500 0.078 0.000 0.724 183 K HN 0.726 nan 8.250 nan 0.000 0.446 184 A N 1.798 124.673 122.820 0.092 0.000 1.832 184 A HA -0.157 4.167 4.320 0.007 0.000 0.214 184 A C 1.574 179.193 177.584 0.058 0.000 1.200 184 A CA 1.922 53.994 52.037 0.059 0.000 0.610 184 A CB -0.686 18.335 19.000 0.035 0.000 0.842 184 A HN 0.342 nan 8.150 nan 0.000 0.444 185 D N -1.848 118.602 120.400 0.082 0.000 2.309 185 D HA -0.107 4.538 4.640 0.007 0.000 0.212 185 D C 1.401 177.818 176.300 0.195 0.000 0.968 185 D CA 1.006 55.059 54.000 0.089 0.000 0.882 185 D CB -0.293 40.587 40.800 0.134 0.000 0.918 185 D HN 0.620 nan 8.370 nan 0.000 0.503 186 Y N 1.329 121.691 120.300 0.104 0.000 2.420 186 Y HA -0.018 4.537 4.550 0.007 0.000 0.292 186 Y C 1.729 177.743 175.900 0.191 0.000 1.119 186 Y CA 0.946 59.149 58.100 0.171 0.000 1.229 186 Y CB 0.332 38.815 38.460 0.038 0.000 1.026 186 Y HN -0.182 nan 8.280 nan 0.000 0.554 187 E N 0.430 120.596 120.200 -0.057 0.000 2.170 187 E HA -0.084 4.271 4.350 0.007 0.000 0.191 187 E C 1.890 178.407 176.600 -0.139 0.000 0.981 187 E CA 0.653 56.966 56.400 -0.145 0.000 0.830 187 E CB -0.024 29.644 29.700 -0.052 0.000 0.775 187 E HN 0.492 nan 8.360 nan 0.000 0.470 188 K N 0.216 120.503 120.400 -0.189 0.000 2.044 188 K HA -0.104 4.220 4.320 0.007 0.000 0.210 188 K C 1.067 177.466 176.600 -0.336 0.000 1.049 188 K CA 1.077 57.176 56.287 -0.313 0.000 0.927 188 K CB -0.163 32.029 32.500 -0.514 0.000 0.713 188 K HN 0.210 nan 8.250 nan 0.000 0.443 189 H N 0.082 119.146 119.070 -0.011 0.000 2.508 189 H HA 0.167 4.727 4.556 0.007 0.000 0.358 189 H C 0.895 176.168 175.328 -0.091 0.000 1.212 189 H CA 0.008 56.010 56.048 -0.077 0.000 1.356 189 H CB 1.111 30.791 29.762 -0.137 0.000 1.525 189 H HN -0.049 nan 8.280 nan 0.000 0.578 190 K N 0.644 121.034 120.400 -0.017 0.000 2.367 190 K HA 0.132 4.456 4.320 0.007 0.000 0.198 190 K C 0.579 177.152 176.600 -0.045 0.000 1.132 190 K CA 0.159 56.438 56.287 -0.013 0.000 0.941 190 K CB 0.678 33.171 32.500 -0.011 0.000 1.052 190 K HN 0.272 nan 8.250 nan 0.000 0.507 191 V N 0.785 120.551 119.914 -0.246 0.000 2.769 191 V HA 0.500 4.624 4.120 0.007 0.000 0.312 191 V C -1.760 173.902 176.094 -0.719 0.000 1.058 191 V CA -0.873 61.248 62.300 -0.298 0.000 0.952 191 V CB 1.518 33.227 31.823 -0.191 0.000 1.019 191 V HN 0.196 nan 8.190 nan 0.000 0.445 192 Y N 4.259 124.340 120.300 -0.365 0.000 2.333 192 Y HA 0.756 5.311 4.550 0.007 0.000 0.324 192 Y C 0.297 176.049 175.900 -0.245 0.000 1.033 192 Y CA -0.095 57.821 58.100 -0.308 0.000 1.224 192 Y CB 1.766 39.912 38.460 -0.524 0.000 1.120 192 Y HN 0.891 nan 8.280 nan 0.000 0.457 193 A N 1.523 124.347 122.820 0.007 0.000 2.306 193 A HA 0.731 5.055 4.320 0.007 0.000 0.330 193 A C -0.890 176.576 177.584 -0.198 0.000 1.146 193 A CA -0.607 51.384 52.037 -0.076 0.000 0.827 193 A CB 1.041 19.981 19.000 -0.100 0.000 1.178 193 A HN 0.842 nan 8.150 nan 0.000 0.490 194 c N 2.136 120.520 118.600 -0.360 0.000 2.654 194 c HA 0.533 5.107 4.570 0.007 0.000 0.315 194 c C -0.270 173.584 174.090 -0.393 0.000 1.054 194 c CA -0.442 55.489 56.329 -0.663 0.000 1.419 194 c CB -0.887 41.172 42.510 -0.752 0.000 1.889 194 c HN 0.942 nan 8.230 nan 0.000 0.447 195 E N 3.139 123.140 120.200 -0.332 0.000 2.283 195 E HA 0.552 4.907 4.350 0.007 0.000 0.278 195 E C -1.006 175.458 176.600 -0.226 0.000 1.027 195 E CA -0.180 56.086 56.400 -0.222 0.000 0.843 195 E CB 1.312 30.916 29.700 -0.161 0.000 1.062 195 E HN 0.604 nan 8.360 nan 0.000 0.401 196 V N 4.277 124.078 119.914 -0.187 0.000 2.380 196 V HA 0.207 4.332 4.120 0.007 0.000 0.286 196 V C -0.073 175.945 176.094 -0.126 0.000 1.015 196 V CA -0.782 61.410 62.300 -0.179 0.000 0.834 196 V CB 1.426 33.124 31.823 -0.208 0.000 1.009 196 V HN 0.806 nan 8.190 nan 0.000 0.428 197 T N 1.349 115.842 114.554 -0.103 0.000 2.829 197 T HA 0.784 5.138 4.350 0.007 0.000 0.282 197 T C -0.740 173.948 174.700 -0.020 0.000 0.990 197 T CA -0.539 61.523 62.100 -0.063 0.000 1.028 197 T CB 1.594 70.421 68.868 -0.067 0.000 0.951 197 T HN 0.849 nan 8.240 nan 0.000 0.460 198 H N 0.914 119.913 119.070 -0.119 0.000 3.079 198 H HA 0.269 4.829 4.556 0.007 0.000 0.356 198 H C 0.940 176.230 175.328 -0.064 0.000 1.221 198 H CA -0.605 55.375 56.048 -0.113 0.000 1.185 198 H CB 1.904 31.571 29.762 -0.159 0.000 1.882 198 H HN 0.722 nan 8.280 nan 0.000 0.543 199 Q N 2.148 121.586 119.800 -0.603 0.000 2.443 199 Q HA -0.024 4.320 4.340 0.007 0.000 0.213 199 Q C 1.015 176.951 176.000 -0.107 0.000 0.982 199 Q CA 1.497 57.116 55.803 -0.306 0.000 0.894 199 Q CB 0.129 28.689 28.738 -0.297 0.000 0.947 199 Q HN 0.696 nan 8.270 nan 0.000 0.480 200 G N 0.901 109.771 108.800 0.116 0.000 2.683 200 G HA2 0.161 4.125 3.960 0.007 0.000 0.213 200 G HA3 0.161 4.125 3.960 0.007 0.000 0.213 200 G C 0.318 175.315 174.900 0.162 0.000 1.142 200 G CA -0.321 44.944 45.100 0.276 0.000 0.793 200 G HN 0.190 nan 8.290 nan 0.000 0.534 201 L N 2.117 123.418 121.223 0.130 0.000 2.262 201 L HA 0.216 4.560 4.340 0.007 0.000 0.288 201 L C 1.580 178.457 176.870 0.012 0.000 1.035 201 L CA -0.510 54.358 54.840 0.047 0.000 0.820 201 L CB 1.831 43.903 42.059 0.022 0.000 1.204 201 L HN 0.149 nan 8.230 nan 0.000 0.424 202 S N 0.611 116.314 115.700 0.005 0.000 2.571 202 S HA -0.041 4.433 4.470 0.007 0.000 0.245 202 S C 0.539 175.128 174.600 -0.017 0.000 0.976 202 S CA 0.354 58.550 58.200 -0.007 0.000 0.954 202 S CB -0.497 62.700 63.200 -0.006 0.000 0.756 202 S HN 0.752 nan 8.310 nan 0.000 0.535 203 S N -1.273 114.414 115.700 -0.022 0.000 2.580 203 S HA 0.490 4.964 4.470 0.007 0.000 0.281 203 S C -3.643 170.932 174.600 -0.041 0.000 1.129 203 S CA -1.504 56.677 58.200 -0.031 0.000 0.862 203 S CB 0.309 63.491 63.200 -0.031 0.000 1.090 203 S HN 0.010 nan 8.310 nan 0.000 0.451 204 P HA 0.192 nan 4.420 nan 0.000 0.257 204 P C -0.122 177.133 177.300 -0.075 0.000 1.189 204 P CA -0.100 62.961 63.100 -0.065 0.000 0.780 204 P CB 0.325 31.984 31.700 -0.068 0.000 0.772 205 V N 4.296 124.156 119.914 -0.089 0.000 2.607 205 V HA 0.403 4.527 4.120 0.007 0.000 0.289 205 V C -0.263 175.758 176.094 -0.122 0.000 1.053 205 V CA 0.382 62.621 62.300 -0.101 0.000 0.996 205 V CB 1.108 32.862 31.823 -0.114 0.000 0.995 205 V HN 0.459 nan 8.190 nan 0.000 0.476 206 T N 6.410 120.895 114.554 -0.114 0.000 2.809 206 T HA 0.484 4.839 4.350 0.007 0.000 0.284 206 T C -0.731 173.898 174.700 -0.118 0.000 0.992 206 T CA -0.477 61.547 62.100 -0.127 0.000 0.957 206 T CB 1.264 70.068 68.868 -0.107 0.000 0.942 206 T HN 0.752 nan 8.240 nan 0.000 0.439 207 K N 2.423 122.741 120.400 -0.136 0.000 2.221 207 K HA 0.778 5.102 4.320 0.007 0.000 0.258 207 K C -0.719 175.839 176.600 -0.070 0.000 0.944 207 K CA -0.388 55.840 56.287 -0.098 0.000 0.823 207 K CB 1.100 33.530 32.500 -0.118 0.000 1.113 207 K HN 0.772 nan 8.250 nan 0.000 0.431 208 S N 1.836 117.530 115.700 -0.010 0.000 2.586 208 S HA 0.613 5.087 4.470 0.007 0.000 0.277 208 S C -1.219 173.426 174.600 0.075 0.000 1.131 208 S CA -1.155 57.031 58.200 -0.024 0.000 0.848 208 S CB 0.090 63.226 63.200 -0.107 0.000 1.091 208 S HN 0.394 nan 8.310 nan 0.000 0.453 209 F N 0.650 120.693 119.950 0.156 0.000 2.507 209 F HA 0.803 5.335 4.527 0.007 0.000 0.327 209 F C 0.435 176.334 175.800 0.164 0.000 1.068 209 F CA -1.165 56.923 58.000 0.147 0.000 0.965 209 F CB 0.778 39.878 39.000 0.167 0.000 1.192 209 F HN 0.466 nan 8.300 nan 0.000 0.476 210 N N 0.234 119.127 118.700 0.323 0.000 2.230 210 N HA 0.145 4.889 4.740 0.007 0.000 0.202 210 N C 0.355 176.043 175.510 0.297 0.000 1.119 210 N CA -0.341 52.833 53.050 0.206 0.000 0.851 210 N CB -0.171 38.389 38.487 0.122 0.000 0.990 210 N HN 0.513 nan 8.380 nan 0.000 0.497 211 R N 0.000 120.809 120.500 0.515 0.000 2.786 211 R HA 0.000 4.344 4.340 0.007 0.000 0.208 211 R CA 0.000 56.332 56.100 0.387 0.000 0.921 211 R CB 0.000 30.500 30.300 0.334 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535