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 1tex_1_A DATA FIRST_RESID 3 DATA SEQUENCE DHPTAYLVLA SQRSGSTLLV ESLRATGVAG EPQEFFQYLP NTSMSPQPRE DATA SEQUENCE WFADXEDQSI LRLLDPLIEG KPDLAPATIW RDYIQTVGRT PNGVWGGKLM DATA SEQUENCE WNQTPLLVQR AKDLPDRSGS GLLSAIRDVV GSDPVLIHIH RPDVVSQAVS DATA SEQUENCE FWRAVQTRVW RXXXXXXXXX RAEYHAGAIA HVITMLRAQE EGWRAWFTEE DATA SEQUENCE NVEPIDVDYP YLWRNLTEVV GTVLEALGQD PRLAXXXXXX XXXXXXXXEW DATA SEQUENCE VERYRXDXQR DGLPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.312 176.300 0.019 0.000 2.045 3 D CA 0.000 54.009 54.000 0.015 0.000 0.868 3 D CB 0.000 40.806 40.800 0.011 0.000 0.688 4 H N 0.877 119.962 119.070 0.025 0.000 2.886 4 H HA 0.599 5.155 4.556 0.000 0.000 0.329 4 H C -2.350 173.003 175.328 0.042 0.000 1.044 4 H CA -0.680 55.389 56.048 0.034 0.000 1.456 4 H CB -0.068 29.718 29.762 0.040 0.000 1.464 4 H HN 0.360 nan 8.280 nan 0.000 0.573 5 P HA 0.219 nan 4.420 nan 0.000 0.281 5 P C 0.379 177.736 177.300 0.095 0.000 1.252 5 P CA -0.019 63.120 63.100 0.065 0.000 0.778 5 P CB 1.184 32.925 31.700 0.068 0.000 0.895 6 T N -0.766 113.850 114.554 0.104 0.000 3.293 6 T HA 0.681 5.031 4.350 0.000 0.000 0.276 6 T C 0.048 174.868 174.700 0.200 0.000 1.003 6 T CA -0.530 61.649 62.100 0.132 0.000 0.916 6 T CB -0.249 68.676 68.868 0.094 0.000 1.134 6 T HN 0.503 nan 8.240 nan 0.000 0.530 7 A N 1.436 124.404 122.820 0.246 0.000 2.555 7 A HA 0.668 4.988 4.320 0.000 0.000 0.297 7 A C -1.607 176.222 177.584 0.409 0.000 1.060 7 A CA -1.299 50.946 52.037 0.348 0.000 0.710 7 A CB 0.987 20.115 19.000 0.213 0.000 1.282 7 A HN 0.648 nan 8.150 nan 0.000 0.399 8 Y N 0.437 120.959 120.300 0.370 0.000 2.425 8 Y HA 0.815 5.366 4.550 0.000 0.000 0.344 8 Y C -1.090 175.045 175.900 0.392 0.000 0.969 8 Y CA -1.265 57.005 58.100 0.283 0.000 1.052 8 Y CB 1.263 39.818 38.460 0.159 0.000 1.215 8 Y HN 0.579 nan 8.280 nan 0.000 0.451 9 L N 4.124 125.590 121.223 0.405 0.000 2.343 9 L HA 0.625 4.965 4.340 0.000 0.000 0.275 9 L C -0.755 176.300 176.870 0.308 0.000 1.056 9 L CA -1.415 53.640 54.840 0.358 0.000 0.804 9 L CB 1.853 44.113 42.059 0.335 0.000 1.203 9 L HN 0.621 nan 8.230 nan 0.000 0.440 10 V N 4.567 124.633 119.914 0.253 0.000 2.334 10 V HA 0.325 4.445 4.120 0.000 0.000 0.281 10 V C 0.007 176.162 176.094 0.102 0.000 1.016 10 V CA -0.496 61.905 62.300 0.169 0.000 0.832 10 V CB 1.353 33.278 31.823 0.169 0.000 0.999 10 V HN 0.463 nan 8.190 nan 0.000 0.439 11 L N 5.113 126.303 121.223 -0.055 0.000 2.276 11 L HA 0.900 5.240 4.340 0.000 0.000 0.286 11 L C 0.441 177.058 176.870 -0.421 0.000 1.061 11 L CA 0.206 54.869 54.840 -0.295 0.000 0.807 11 L CB 0.999 42.465 42.059 -0.989 0.000 1.177 11 L HN 0.796 nan 8.230 nan 0.000 0.429 12 A N 2.470 125.326 122.820 0.059 0.000 4.928 12 A HA 0.881 5.201 4.320 0.000 0.000 0.242 12 A C -0.993 176.857 177.584 0.442 0.000 0.976 12 A CA 0.146 52.245 52.037 0.103 0.000 0.612 12 A CB 1.215 20.248 19.000 0.054 0.000 1.867 12 A HN 0.652 nan 8.150 nan 0.000 0.907 13 S N -0.940 114.921 115.700 0.268 0.000 2.565 13 S HA 0.575 5.045 4.470 0.000 0.000 0.269 13 S C -1.382 173.326 174.600 0.181 0.000 1.153 13 S CA -0.594 57.749 58.200 0.238 0.000 0.835 13 S CB 1.224 64.549 63.200 0.208 0.000 1.122 13 S HN 0.733 nan 8.310 nan 0.000 0.462 14 Q N 1.818 121.727 119.800 0.181 0.000 2.262 14 Q HA 0.334 4.675 4.340 0.000 0.000 0.298 14 Q C 0.121 176.287 176.000 0.277 0.000 1.083 14 Q CA 0.714 56.675 55.803 0.262 0.000 0.962 14 Q CB 0.002 29.017 28.738 0.462 0.000 1.104 14 Q HN 0.560 nan 8.270 nan 0.000 0.376 15 R N -0.002 120.641 120.500 0.239 0.000 3.532 15 R HA -0.142 4.199 4.340 0.000 0.000 0.284 15 R C -0.373 175.946 176.300 0.032 0.000 1.140 15 R CA 0.930 57.125 56.100 0.158 0.000 0.768 15 R CB -2.936 27.489 30.300 0.209 0.000 1.252 15 R HN 0.847 nan 8.270 nan 0.000 0.454 16 S N -1.739 113.989 115.700 0.046 0.000 2.607 16 S HA 0.525 4.995 4.470 0.000 0.000 0.272 16 S C 1.699 176.276 174.600 -0.038 0.000 1.166 16 S CA -0.139 58.060 58.200 -0.002 0.000 1.021 16 S CB 0.764 64.029 63.200 0.108 0.000 1.113 16 S HN 0.263 nan 8.310 nan 0.000 0.531 17 G N 0.326 109.167 108.800 0.069 0.000 2.501 17 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 17 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 17 G C 1.429 176.428 174.900 0.164 0.000 1.114 17 G CA 0.915 46.154 45.100 0.231 0.000 0.757 17 G HN 0.714 nan 8.290 nan 0.000 0.559 18 S N 0.322 116.096 115.700 0.124 0.000 2.425 18 S HA -0.288 4.182 4.470 0.000 0.000 0.256 18 S C 2.476 177.133 174.600 0.095 0.000 1.101 18 S CA 2.677 60.941 58.200 0.106 0.000 1.188 18 S CB -0.722 62.538 63.200 0.101 0.000 1.085 18 S HN 0.473 nan 8.310 nan 0.000 0.439 19 T N 1.275 115.881 114.554 0.085 0.000 2.951 19 T HA 0.049 4.400 4.350 0.000 0.000 0.268 19 T C 1.661 176.408 174.700 0.079 0.000 1.073 19 T CA 1.128 63.269 62.100 0.068 0.000 1.134 19 T CB -0.221 68.687 68.868 0.066 0.000 0.884 19 T HN 0.246 nan 8.240 nan 0.000 0.479 20 L N 0.462 121.751 121.223 0.110 0.000 2.131 20 L HA 0.264 4.604 4.340 0.000 0.000 0.206 20 L C 2.092 179.025 176.870 0.104 0.000 1.087 20 L CA 1.041 55.955 54.840 0.123 0.000 0.767 20 L CB -0.388 41.785 42.059 0.190 0.000 0.917 20 L HN 0.219 nan 8.230 nan 0.000 0.441 21 L N -1.641 119.646 121.223 0.107 0.000 2.005 21 L HA -0.201 4.139 4.340 0.000 0.000 0.207 21 L C 2.404 179.311 176.870 0.062 0.000 1.072 21 L CA 1.379 56.265 54.840 0.077 0.000 0.744 21 L CB -0.175 41.932 42.059 0.079 0.000 0.895 21 L HN 0.051 nan 8.230 nan 0.000 0.433 22 V N 0.059 120.020 119.914 0.078 0.000 2.295 22 V HA -0.261 3.859 4.120 0.000 0.000 0.246 22 V C 2.565 178.693 176.094 0.057 0.000 1.049 22 V CA 1.735 64.088 62.300 0.088 0.000 1.024 22 V CB -0.472 31.394 31.823 0.072 0.000 0.648 22 V HN 0.470 nan 8.190 nan 0.000 0.447 23 E N -0.495 119.730 120.200 0.041 0.000 2.150 23 E HA -0.153 4.197 4.350 0.000 0.000 0.193 23 E C 2.451 179.068 176.600 0.029 0.000 0.985 23 E CA 1.286 57.702 56.400 0.027 0.000 0.814 23 E CB -0.370 29.346 29.700 0.027 0.000 0.752 23 E HN 0.501 nan 8.360 nan 0.000 0.466 24 S N 0.575 116.295 115.700 0.034 0.000 2.348 24 S HA -0.091 4.379 4.470 0.000 0.000 0.221 24 S C 2.100 176.708 174.600 0.013 0.000 1.033 24 S CA 0.748 58.962 58.200 0.024 0.000 1.010 24 S CB -0.215 63.000 63.200 0.025 0.000 0.891 24 S HN 0.157 nan 8.310 nan 0.000 0.442 25 L N 1.190 122.418 121.223 0.008 0.000 2.051 25 L HA -0.201 4.139 4.340 0.000 0.000 0.214 25 L C 2.755 179.646 176.870 0.035 0.000 1.076 25 L CA 1.747 56.589 54.840 0.002 0.000 0.758 25 L CB -0.510 41.548 42.059 -0.001 0.000 0.890 25 L HN 0.299 nan 8.230 nan 0.000 0.433 26 R N 0.121 120.646 120.500 0.041 0.000 2.120 26 R HA -0.185 4.156 4.340 0.000 0.000 0.234 26 R C 2.243 178.553 176.300 0.017 0.000 1.123 26 R CA 1.358 57.474 56.100 0.027 0.000 0.975 26 R CB -0.214 30.090 30.300 0.007 0.000 0.866 26 R HN 0.393 nan 8.270 nan 0.000 0.446 27 A N 0.028 122.856 122.820 0.014 0.000 2.019 27 A HA -0.104 4.216 4.320 0.000 0.000 0.219 27 A C 1.989 179.579 177.584 0.010 0.000 1.164 27 A CA 1.775 53.818 52.037 0.011 0.000 0.644 27 A CB -0.592 18.415 19.000 0.011 0.000 0.805 27 A HN 0.443 nan 8.150 nan 0.000 0.449 28 T N -0.650 113.910 114.554 0.011 0.000 2.737 28 T HA 0.084 4.434 4.350 0.000 0.000 0.269 28 T C 1.677 176.385 174.700 0.013 0.000 1.040 28 T CA 1.910 64.015 62.100 0.009 0.000 1.142 28 T CB -0.602 68.270 68.868 0.007 0.000 0.861 28 T HN 1.575 nan 8.240 nan 0.000 0.456 29 G N -0.388 108.423 108.800 0.018 0.000 2.136 29 G HA2 -0.216 3.745 3.960 0.000 0.000 0.242 29 G HA3 -0.216 3.745 3.960 0.000 0.000 0.242 29 G C 0.689 175.605 174.900 0.027 0.000 0.989 29 G CA 0.192 45.303 45.100 0.019 0.000 0.682 29 G HN 0.550 nan 8.290 nan 0.000 0.522 30 V N -1.238 118.697 119.914 0.036 0.000 3.432 30 V HA 0.627 4.747 4.120 0.000 0.000 0.290 30 V C 1.113 177.253 176.094 0.076 0.000 1.591 30 V CA 1.106 63.432 62.300 0.045 0.000 1.069 30 V CB 0.941 32.782 31.823 0.029 0.000 0.892 30 V HN 1.322 nan 8.190 nan 0.000 0.436 31 A N 0.096 122.976 122.820 0.099 0.000 2.956 31 A HA 0.714 5.034 4.320 0.000 0.000 0.294 31 A C 0.874 178.581 177.584 0.206 0.000 0.993 31 A CA 0.396 52.562 52.037 0.214 0.000 1.032 31 A CB -0.240 18.865 19.000 0.175 0.000 1.129 31 A HN 1.197 nan 8.150 nan 0.000 0.505 32 G N 0.252 109.102 108.800 0.084 0.000 2.641 32 G HA2 -0.162 3.799 3.960 0.000 0.000 0.254 32 G HA3 -0.162 3.799 3.960 0.000 0.000 0.254 32 G C -0.403 174.459 174.900 -0.063 0.000 1.315 32 G CA 0.036 45.122 45.100 -0.023 0.000 0.907 32 G HN 0.542 nan 8.290 nan 0.000 0.572 33 E N 0.917 121.028 120.200 -0.148 0.000 3.037 33 E HA 0.340 4.691 4.350 0.000 0.000 0.220 33 E C -2.648 173.828 176.600 -0.206 0.000 1.142 33 E CA -1.535 54.794 56.400 -0.118 0.000 0.888 33 E CB 1.808 31.472 29.700 -0.060 0.000 1.329 33 E HN 0.253 nan 8.360 nan 0.000 0.409 34 P HA 0.068 nan 4.420 nan 0.000 0.268 34 P C -0.101 176.928 177.300 -0.451 0.000 1.485 34 P CA -0.002 62.869 63.100 -0.382 0.000 1.102 34 P CB 0.396 31.961 31.700 -0.225 0.000 1.501 35 Q N 1.284 120.544 119.800 -0.900 0.000 2.171 35 Q HA 0.248 4.589 4.340 0.000 0.000 0.217 35 Q C 0.206 175.645 176.000 -0.934 0.000 0.995 35 Q CA -0.523 54.684 55.803 -0.993 0.000 0.979 35 Q CB 0.688 28.625 28.738 -1.334 0.000 1.152 35 Q HN 0.371 nan 8.270 nan 0.000 0.525 36 E N 0.811 120.636 120.200 -0.626 0.000 2.122 36 E HA 0.116 4.466 4.350 0.000 0.000 0.288 36 E C 0.087 176.420 176.600 -0.446 0.000 1.260 36 E CA -0.154 56.002 56.400 -0.407 0.000 1.344 36 E CB -0.383 29.153 29.700 -0.274 0.000 1.337 36 E HN 0.350 nan 8.360 nan 0.000 0.484 37 F N -0.098 119.630 119.950 -0.370 0.000 2.408 37 F HA -0.135 4.392 4.527 0.000 0.000 0.300 37 F C 1.028 176.558 175.800 -0.450 0.000 1.090 37 F CA 0.633 58.358 58.000 -0.457 0.000 1.427 37 F CB -0.079 38.461 39.000 -0.767 0.000 1.070 37 F HN 0.417 nan 8.300 nan 0.000 0.549 38 F N 0.071 120.163 119.950 0.236 0.000 2.727 38 F HA 0.075 4.603 4.527 0.000 0.000 0.302 38 F C 2.153 177.966 175.800 0.022 0.000 1.097 38 F CA -0.200 57.935 58.000 0.224 0.000 1.330 38 F CB -1.059 38.064 39.000 0.204 0.000 1.084 38 F HN 0.105 nan 8.300 nan 0.000 0.578 39 Q N -0.585 119.114 119.800 -0.168 0.000 2.389 39 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 39 Q C -0.372 175.420 176.000 -0.346 0.000 0.944 39 Q CA 0.672 56.281 55.803 -0.323 0.000 0.908 39 Q CB -0.456 27.981 28.738 -0.502 0.000 1.002 39 Q HN 0.311 nan 8.270 nan 0.000 0.493 40 Y N 1.486 121.816 120.300 0.050 0.000 2.377 40 Y HA 0.210 4.760 4.550 0.000 0.000 0.330 40 Y C 0.142 176.044 175.900 0.002 0.000 1.108 40 Y CA -1.066 57.046 58.100 0.021 0.000 1.308 40 Y CB 0.445 38.944 38.460 0.065 0.000 1.216 40 Y HN 0.034 nan 8.280 nan 0.000 0.518 41 L N 6.291 127.565 121.223 0.085 0.000 2.395 41 L HA 0.235 4.575 4.340 0.000 0.000 0.269 41 L C -1.415 175.468 176.870 0.022 0.000 1.133 41 L CA -2.666 52.176 54.840 0.003 0.000 0.812 41 L CB 0.833 42.862 42.059 -0.051 0.000 1.125 41 L HN 0.431 nan 8.230 nan 0.000 0.452 42 P HA -0.002 nan 4.420 nan 0.000 0.222 42 P C 0.741 178.025 177.300 -0.026 0.000 1.153 42 P CA 0.867 63.947 63.100 -0.032 0.000 0.798 42 P CB 0.446 32.103 31.700 -0.071 0.000 0.796 43 N N -1.548 117.135 118.700 -0.028 0.000 2.333 43 N HA -0.050 4.690 4.740 0.000 0.000 0.178 43 N C 1.502 177.004 175.510 -0.013 0.000 1.018 43 N CA 1.657 54.692 53.050 -0.025 0.000 0.882 43 N CB -0.799 37.669 38.487 -0.030 0.000 0.984 43 N HN 0.250 nan 8.380 nan 0.000 0.434 44 T N -4.658 109.893 114.554 -0.006 0.000 2.990 44 T HA 0.201 4.551 4.350 0.000 0.000 0.249 44 T C 0.674 175.383 174.700 0.016 0.000 1.039 44 T CA 0.097 62.198 62.100 0.003 0.000 1.036 44 T CB 0.043 68.913 68.868 0.003 0.000 0.994 44 T HN -0.077 nan 8.240 nan 0.000 0.489 45 S N 1.618 117.337 115.700 0.032 0.000 3.641 45 S HA -0.127 4.343 4.470 0.000 0.000 0.346 45 S C 0.051 174.696 174.600 0.076 0.000 1.074 45 S CA 1.178 59.406 58.200 0.047 0.000 1.026 45 S CB -2.089 61.111 63.200 -0.000 0.000 0.908 45 S HN 0.895 nan 8.310 nan 0.000 0.479 46 M N -1.065 118.614 119.600 0.132 0.000 2.716 46 M HA 0.652 5.132 4.480 0.000 0.000 0.278 46 M C 0.304 176.708 176.300 0.173 0.000 1.281 46 M CA -0.986 54.432 55.300 0.198 0.000 0.814 46 M CB 1.530 34.184 32.600 0.090 0.000 1.719 46 M HN 0.122 nan 8.290 nan 0.000 0.457 47 S N -0.302 115.463 115.700 0.107 0.000 2.580 47 S HA 0.417 4.888 4.470 0.000 0.000 0.266 47 S C -2.611 171.923 174.600 -0.111 0.000 1.354 47 S CA -0.811 57.332 58.200 -0.095 0.000 1.008 47 S CB -0.715 62.386 63.200 -0.164 0.000 0.898 47 S HN 0.488 nan 8.310 nan 0.000 0.555 48 P HA 0.184 nan 4.420 nan 0.000 0.266 48 P C -0.867 176.351 177.300 -0.137 0.000 1.195 48 P CA -0.031 62.869 63.100 -0.333 0.000 0.768 48 P CB 0.191 31.392 31.700 -0.831 0.000 0.838 49 Q N 4.929 124.703 119.800 -0.043 0.000 2.301 49 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 49 Q C -1.713 174.430 176.000 0.238 0.000 1.035 49 Q CA -1.997 53.878 55.803 0.120 0.000 0.856 49 Q CB 0.468 29.255 28.738 0.081 0.000 1.337 49 Q HN 0.210 nan 8.270 nan 0.000 0.450 50 P HA -0.390 nan 4.420 nan 0.000 0.222 50 P C 1.209 178.761 177.300 0.420 0.000 1.147 50 P CA 2.625 65.983 63.100 0.430 0.000 0.958 50 P CB -0.131 31.695 31.700 0.210 0.000 0.788 51 R N 0.287 120.930 120.500 0.240 0.000 2.355 51 R HA -0.160 4.180 4.340 0.000 0.000 0.219 51 R C 2.089 178.503 176.300 0.190 0.000 1.107 51 R CA 2.100 58.317 56.100 0.195 0.000 1.021 51 R CB -1.815 28.547 30.300 0.105 0.000 0.852 51 R HN 0.448 nan 8.270 nan 0.000 0.475 52 E N -2.081 118.228 120.200 0.182 0.000 2.206 52 E HA 0.013 4.363 4.350 0.000 0.000 0.195 52 E C 1.600 178.260 176.600 0.101 0.000 0.935 52 E CA 0.126 56.567 56.400 0.068 0.000 0.875 52 E CB -0.034 29.631 29.700 -0.057 0.000 0.841 52 E HN 0.744 nan 8.360 nan 0.000 0.477 53 W N 0.401 121.777 121.300 0.127 0.000 2.322 53 W HA -0.145 4.515 4.660 0.000 0.000 0.326 53 W C 0.941 177.464 176.519 0.006 0.000 1.224 53 W CA 0.598 57.978 57.345 0.059 0.000 1.257 53 W CB -0.349 29.154 29.460 0.071 0.000 1.174 53 W HN 0.002 nan 8.180 nan 0.000 0.460 54 F N 0.849 121.059 119.950 0.433 0.000 2.730 54 F HA 0.176 4.704 4.527 0.000 0.000 0.333 54 F C 1.130 176.980 175.800 0.083 0.000 1.215 54 F CA 0.030 58.150 58.000 0.199 0.000 1.388 54 F CB -0.872 38.216 39.000 0.147 0.000 1.418 54 F HN -0.131 nan 8.300 nan 0.000 0.576 55 A N 0.230 123.176 122.820 0.211 0.000 2.797 55 A HA 0.532 4.852 4.320 0.000 0.000 0.287 55 A C 0.483 178.125 177.584 0.096 0.000 1.369 55 A CA 0.610 52.726 52.037 0.131 0.000 0.968 55 A CB -1.065 17.994 19.000 0.099 0.000 1.069 55 A HN 0.495 nan 8.150 nan 0.000 0.571 59 D N -0.183 120.222 120.400 0.008 0.000 2.251 59 D HA 0.071 4.711 4.640 0.000 0.000 0.210 59 D C 0.567 176.862 176.300 -0.008 0.000 1.304 59 D CA 0.314 54.318 54.000 0.006 0.000 0.912 59 D CB 0.472 41.279 40.800 0.011 0.000 1.553 59 D HN 0.031 nan 8.370 nan 0.000 0.526 60 Q N 1.643 121.444 119.800 0.001 0.000 2.591 60 Q HA -0.054 4.286 4.340 0.000 0.000 0.219 60 Q C 1.645 177.639 176.000 -0.010 0.000 0.981 60 Q CA 1.702 57.502 55.803 -0.005 0.000 0.945 60 Q CB -0.693 28.047 28.738 0.004 0.000 0.985 60 Q HN 0.561 nan 8.270 nan 0.000 0.542 61 S N -0.493 115.205 115.700 -0.003 0.000 2.425 61 S HA -0.061 4.409 4.470 0.000 0.000 0.225 61 S C 1.982 176.485 174.600 -0.161 0.000 1.024 61 S CA 1.018 59.230 58.200 0.019 0.000 0.951 61 S CB -0.339 62.980 63.200 0.198 0.000 0.796 61 S HN 0.835 nan 8.310 nan 0.000 0.498 62 I N 0.095 120.520 120.570 -0.242 0.000 2.499 62 I HA 0.194 4.364 4.170 0.000 0.000 0.243 62 I C 1.813 177.824 176.117 -0.177 0.000 1.085 62 I CA 0.560 61.666 61.300 -0.324 0.000 1.422 62 I CB -1.470 36.266 38.000 -0.441 0.000 1.165 62 I HN 0.174 nan 8.210 nan 0.000 0.440 63 L N 1.854 123.011 121.223 -0.111 0.000 3.125 63 L HA -0.108 4.232 4.340 0.000 0.000 0.262 63 L C 2.278 179.121 176.870 -0.046 0.000 1.168 63 L CA 0.882 55.691 54.840 -0.052 0.000 0.872 63 L CB -0.873 41.176 42.059 -0.015 0.000 1.136 63 L HN 0.533 nan 8.230 nan 0.000 0.455 64 R N -0.811 119.650 120.500 -0.065 0.000 2.568 64 R HA 0.093 4.433 4.340 0.000 0.000 0.254 64 R C 1.702 177.965 176.300 -0.061 0.000 0.925 64 R CA 0.668 56.741 56.100 -0.046 0.000 1.025 64 R CB 0.127 30.410 30.300 -0.028 0.000 1.428 64 R HN 0.198 nan 8.270 nan 0.000 0.573 65 L N 1.055 122.223 121.223 -0.092 0.000 2.509 65 L HA 0.465 4.805 4.340 0.000 0.000 0.222 65 L C 0.923 177.680 176.870 -0.188 0.000 1.123 65 L CA 0.718 55.482 54.840 -0.127 0.000 0.856 65 L CB -0.551 41.446 42.059 -0.105 0.000 0.985 65 L HN 0.021 nan 8.230 nan 0.000 0.456 66 L N 0.856 121.992 121.223 -0.146 0.000 2.287 66 L HA 0.465 4.805 4.340 0.000 0.000 0.287 66 L C -0.581 176.252 176.870 -0.060 0.000 1.022 66 L CA -1.297 53.469 54.840 -0.123 0.000 0.814 66 L CB 1.031 43.047 42.059 -0.071 0.000 1.217 66 L HN 0.168 nan 8.230 nan 0.000 0.420 67 D N 4.648 125.013 120.400 -0.058 0.000 2.563 67 D HA 0.026 4.666 4.640 0.000 0.000 0.229 67 D C -1.939 174.362 176.300 0.001 0.000 1.159 67 D CA -0.166 53.818 54.000 -0.027 0.000 0.869 67 D CB 0.409 41.198 40.800 -0.020 0.000 1.203 67 D HN 0.307 nan 8.370 nan 0.000 0.478 68 P HA 0.189 nan 4.420 nan 0.000 0.278 68 P C -0.198 177.115 177.300 0.021 0.000 1.258 68 P CA -0.642 62.465 63.100 0.013 0.000 0.811 68 P CB 0.783 32.486 31.700 0.006 0.000 1.063 69 L N 2.060 123.298 121.223 0.025 0.000 2.638 69 L HA 0.044 4.385 4.340 0.000 0.000 0.273 69 L C 1.004 177.884 176.870 0.017 0.000 1.147 69 L CA -0.147 54.709 54.840 0.026 0.000 0.941 69 L CB -0.577 41.496 42.059 0.023 0.000 1.251 69 L HN 0.303 nan 8.230 nan 0.000 0.479 70 I N 3.639 124.220 120.570 0.019 0.000 3.138 70 I HA -0.049 4.121 4.170 0.000 0.000 0.288 70 I C 1.359 177.482 176.117 0.011 0.000 1.148 70 I CA 0.648 61.956 61.300 0.014 0.000 1.315 70 I CB 0.470 38.480 38.000 0.016 0.000 1.426 70 I HN 0.635 nan 8.210 nan 0.000 0.615 71 E N 2.423 122.627 120.200 0.007 0.000 2.641 71 E HA 0.157 4.507 4.350 0.000 0.000 0.224 71 E C 0.868 177.469 176.600 0.002 0.000 0.951 71 E CA 0.567 56.969 56.400 0.003 0.000 1.102 71 E CB 0.216 29.917 29.700 0.001 0.000 1.091 71 E HN 0.824 nan 8.360 nan 0.000 0.507 72 G N 2.781 111.583 108.800 0.004 0.000 2.632 72 G HA2 -0.366 3.594 3.960 0.000 0.000 0.322 72 G HA3 -0.366 3.594 3.960 0.000 0.000 0.322 72 G C -0.065 174.834 174.900 -0.001 0.000 1.326 72 G CA 1.501 46.603 45.100 0.003 0.000 0.986 72 G HN 0.638 nan 8.290 nan 0.000 0.541 73 K N -1.072 119.326 120.400 -0.002 0.000 2.579 73 K HA 0.601 4.921 4.320 0.000 0.000 0.284 73 K C -3.465 173.132 176.600 -0.005 0.000 0.990 73 K CA -1.745 54.539 56.287 -0.005 0.000 0.880 73 K CB 2.101 34.598 32.500 -0.005 0.000 1.488 73 K HN 0.379 nan 8.250 nan 0.000 0.425 74 P HA 0.028 nan 4.420 nan 0.000 0.271 74 P C -1.109 176.186 177.300 -0.008 0.000 1.220 74 P CA 0.078 63.171 63.100 -0.012 0.000 0.768 74 P CB 0.434 32.125 31.700 -0.015 0.000 0.848 75 D N 3.404 123.798 120.400 -0.010 0.000 2.374 75 D HA 0.067 4.708 4.640 0.000 0.000 0.240 75 D C 0.391 176.683 176.300 -0.014 0.000 1.229 75 D CA 0.051 54.050 54.000 -0.002 0.000 0.895 75 D CB 0.048 40.849 40.800 0.003 0.000 1.046 75 D HN 0.287 nan 8.370 nan 0.000 0.498 76 L N 2.536 123.758 121.223 -0.001 0.000 2.685 76 L HA 0.305 4.646 4.340 0.000 0.000 0.233 76 L C 0.854 177.724 176.870 0.000 0.000 1.173 76 L CA -0.445 54.390 54.840 -0.007 0.000 0.961 76 L CB 0.006 42.063 42.059 -0.003 0.000 1.217 76 L HN 0.311 nan 8.230 nan 0.000 0.478 77 A N 0.939 123.768 122.820 0.016 0.000 2.354 77 A HA 0.530 4.850 4.320 0.000 0.000 0.281 77 A C -2.149 175.437 177.584 0.004 0.000 1.174 77 A CA -1.151 50.906 52.037 0.033 0.000 0.828 77 A CB -0.171 18.896 19.000 0.112 0.000 1.099 77 A HN -0.007 nan 8.150 nan 0.000 0.516 78 P HA 0.141 nan 4.420 nan 0.000 0.269 78 P C 0.992 178.306 177.300 0.022 0.000 1.217 78 P CA 0.528 63.619 63.100 -0.016 0.000 0.783 78 P CB 0.677 32.365 31.700 -0.020 0.000 0.898 79 A N 1.768 124.593 122.820 0.009 0.000 1.972 79 A HA -0.165 4.156 4.320 0.000 0.000 0.219 79 A C 1.920 179.617 177.584 0.188 0.000 1.169 79 A CA 2.302 54.394 52.037 0.092 0.000 0.635 79 A CB -1.869 17.139 19.000 0.012 0.000 0.810 79 A HN 0.661 nan 8.150 nan 0.000 0.446 80 T N -0.693 113.904 114.554 0.071 0.000 2.674 80 T HA -0.147 4.203 4.350 0.000 0.000 0.265 80 T C 1.751 176.443 174.700 -0.013 0.000 1.039 80 T CA 1.567 63.686 62.100 0.031 0.000 1.150 80 T CB -0.552 68.310 68.868 -0.011 0.000 0.864 80 T HN 0.254 nan 8.240 nan 0.000 0.427 81 I N 0.155 120.689 120.570 -0.061 0.000 2.226 81 I HA -0.038 4.133 4.170 0.000 0.000 0.245 81 I C 2.387 178.394 176.117 -0.184 0.000 1.100 81 I CA 1.263 62.423 61.300 -0.234 0.000 1.374 81 I CB -0.492 37.361 38.000 -0.245 0.000 1.057 81 I HN 0.365 nan 8.210 nan 0.000 0.413 82 W N 2.448 123.655 121.300 -0.156 0.000 2.318 82 W HA -0.340 4.321 4.660 0.000 0.000 0.313 82 W C 2.854 179.363 176.519 -0.016 0.000 1.221 82 W CA 2.499 59.819 57.345 -0.041 0.000 1.266 82 W CB -0.250 29.215 29.460 0.008 0.000 1.150 82 W HN 0.108 nan 8.180 nan 0.000 0.496 83 R N 0.231 120.745 120.500 0.025 0.000 2.115 83 R HA -0.101 4.239 4.340 0.000 0.000 0.226 83 R C 1.674 177.853 176.300 -0.202 0.000 1.100 83 R CA 2.073 58.034 56.100 -0.232 0.000 0.980 83 R CB -1.045 29.233 30.300 -0.036 0.000 0.875 83 R HN 0.052 nan 8.270 nan 0.000 0.445 84 D N 0.270 120.589 120.400 -0.135 0.000 2.084 84 D HA -0.165 4.476 4.640 0.000 0.000 0.194 84 D C 1.673 177.974 176.300 0.002 0.000 0.990 84 D CA 1.307 55.246 54.000 -0.102 0.000 0.826 84 D CB -0.452 40.265 40.800 -0.139 0.000 0.971 84 D HN 0.197 nan 8.370 nan 0.000 0.453 85 Y N 1.041 121.270 120.300 -0.119 0.000 2.151 85 Y HA -0.118 4.432 4.550 0.000 0.000 0.284 85 Y C 2.528 178.295 175.900 -0.221 0.000 1.166 85 Y CA 0.179 58.203 58.100 -0.128 0.000 1.163 85 Y CB -0.891 37.517 38.460 -0.087 0.000 0.974 85 Y HN 0.046 nan 8.280 nan 0.000 0.511 86 I N -0.621 119.816 120.570 -0.222 0.000 2.493 86 I HA -0.291 3.879 4.170 0.000 0.000 0.254 86 I C 2.246 178.174 176.117 -0.314 0.000 1.160 86 I CA 1.152 62.114 61.300 -0.562 0.000 1.445 86 I CB -0.331 37.166 38.000 -0.839 0.000 1.086 86 I HN 0.265 nan 8.210 nan 0.000 0.433 87 Q N -0.038 119.651 119.800 -0.185 0.000 2.096 87 Q HA -0.153 4.187 4.340 0.000 0.000 0.197 87 Q C 2.387 178.429 176.000 0.070 0.000 0.964 87 Q CA 2.102 57.843 55.803 -0.103 0.000 0.838 87 Q CB 0.048 28.685 28.738 -0.168 0.000 0.906 87 Q HN 0.604 nan 8.270 nan 0.000 0.444 88 T N -2.142 112.436 114.554 0.040 0.000 2.770 88 T HA -0.055 4.295 4.350 0.000 0.000 0.258 88 T C 1.925 176.653 174.700 0.046 0.000 1.039 88 T CA 1.173 63.308 62.100 0.059 0.000 1.143 88 T CB -0.629 68.278 68.868 0.065 0.000 0.866 88 T HN 0.049 nan 8.240 nan 0.000 0.428 89 V N 2.038 121.958 119.914 0.009 0.000 2.469 89 V HA -0.006 4.115 4.120 0.000 0.000 0.251 89 V C 3.009 179.133 176.094 0.050 0.000 1.064 89 V CA 1.858 64.171 62.300 0.022 0.000 1.066 89 V CB -1.455 30.400 31.823 0.053 0.000 0.667 89 V HN 0.743 nan 8.190 nan 0.000 0.461 90 G N -0.309 108.473 108.800 -0.030 0.000 2.848 90 G HA2 0.131 4.091 3.960 0.000 0.000 0.208 90 G HA3 0.131 4.091 3.960 0.000 0.000 0.208 90 G C 0.752 175.493 174.900 -0.266 0.000 1.152 90 G CA 0.535 45.475 45.100 -0.267 0.000 0.789 90 G HN 0.667 nan 8.290 nan 0.000 0.531 91 R N 0.364 120.878 120.500 0.022 0.000 2.536 91 R HA 0.686 5.026 4.340 0.000 0.000 0.279 91 R C 0.624 176.945 176.300 0.035 0.000 1.001 91 R CA 0.116 56.266 56.100 0.083 0.000 1.027 91 R CB -0.213 30.168 30.300 0.135 0.000 1.096 91 R HN 0.282 nan 8.270 nan 0.000 0.502 92 T N -0.219 114.363 114.554 0.048 0.000 2.862 92 T HA 0.412 4.762 4.350 0.000 0.000 0.276 92 T C -1.697 173.028 174.700 0.043 0.000 0.974 92 T CA -1.385 60.738 62.100 0.038 0.000 0.966 92 T CB 1.455 70.348 68.868 0.042 0.000 1.072 92 T HN 0.394 nan 8.240 nan 0.000 0.538 93 P HA -0.084 nan 4.420 nan 0.000 0.219 93 P C 1.263 178.585 177.300 0.035 0.000 1.146 93 P CA 0.749 63.867 63.100 0.030 0.000 0.808 93 P CB -0.145 31.569 31.700 0.022 0.000 0.779 94 N N -0.790 117.934 118.700 0.041 0.000 2.494 94 N HA -0.007 4.733 4.740 0.000 0.000 0.182 94 N C 1.321 176.862 175.510 0.052 0.000 1.076 94 N CA 1.316 54.392 53.050 0.043 0.000 0.908 94 N CB -1.035 37.478 38.487 0.044 0.000 0.967 94 N HN 0.203 nan 8.380 nan 0.000 0.449 95 G N -1.113 107.724 108.800 0.063 0.000 2.176 95 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 95 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 95 G C -0.310 174.654 174.900 0.107 0.000 0.986 95 G CA 0.113 45.257 45.100 0.074 0.000 0.643 95 G HN 0.309 nan 8.290 nan 0.000 0.522 96 V N 0.195 120.181 119.914 0.120 0.000 2.686 96 V HA 0.555 4.675 4.120 0.000 0.000 0.295 96 V C 0.332 176.555 176.094 0.214 0.000 1.055 96 V CA 0.228 62.632 62.300 0.174 0.000 1.050 96 V CB 1.391 33.324 31.823 0.182 0.000 0.984 96 V HN 0.403 nan 8.190 nan 0.000 0.482 97 W N 3.521 124.833 121.300 0.020 0.000 2.666 97 W HA 0.713 5.374 4.660 0.000 0.000 0.334 97 W C 0.096 176.489 176.519 -0.210 0.000 1.051 97 W CA -0.364 56.946 57.345 -0.058 0.000 1.224 97 W CB 1.744 31.155 29.460 -0.082 0.000 1.405 97 W HN 0.764 nan 8.180 nan 0.000 0.513 98 G N 1.731 109.916 108.800 -1.024 0.000 2.605 98 G HA2 0.771 4.731 3.960 0.000 0.000 0.296 98 G HA3 0.771 4.731 3.960 0.000 0.000 0.296 98 G C -1.084 172.728 174.900 -1.813 0.000 1.304 98 G CA -0.307 43.849 45.100 -1.573 0.000 0.941 98 G HN 1.048 nan 8.290 nan 0.000 0.475 99 G N -1.995 106.155 108.800 -1.084 0.000 2.488 99 G HA2 0.835 4.795 3.960 0.000 0.000 0.301 99 G HA3 0.835 4.795 3.960 0.000 0.000 0.301 99 G C -1.294 173.587 174.900 -0.031 0.000 1.339 99 G CA 0.315 45.135 45.100 -0.467 0.000 0.803 99 G HN 1.233 nan 8.290 nan 0.000 0.482 100 K N -1.061 119.395 120.400 0.094 0.000 2.426 100 K HA 0.929 5.249 4.320 0.000 0.000 0.251 100 K C -1.536 175.257 176.600 0.322 0.000 0.941 100 K CA -0.670 55.713 56.287 0.159 0.000 0.808 100 K CB 2.135 34.661 32.500 0.043 0.000 1.265 100 K HN 1.598 nan 8.250 nan 0.000 0.432 101 L N 0.687 122.110 121.223 0.333 0.000 2.424 101 L HA 0.909 5.249 4.340 0.000 0.000 0.258 101 L C -1.234 175.893 176.870 0.428 0.000 0.995 101 L CA -0.854 54.226 54.840 0.400 0.000 0.821 101 L CB 2.273 44.562 42.059 0.385 0.000 1.383 101 L HN 0.905 nan 8.230 nan 0.000 0.410 102 M N 3.150 122.964 119.600 0.357 0.000 2.324 102 M HA 0.228 4.708 4.480 0.000 0.000 0.288 102 M C -0.242 176.114 176.300 0.092 0.000 1.097 102 M CA -0.410 55.097 55.300 0.345 0.000 0.928 102 M CB 2.396 35.122 32.600 0.211 0.000 1.648 102 M HN 0.766 nan 8.290 nan 0.000 0.460 103 W N 4.393 125.527 121.300 -0.277 0.000 2.341 103 W HA -0.228 4.432 4.660 0.000 0.000 0.283 103 W C 1.364 177.624 176.519 -0.430 0.000 1.215 103 W CA 2.524 59.362 57.345 -0.846 0.000 1.211 103 W CB -0.005 28.766 29.460 -1.149 0.000 1.131 103 W HN 0.914 nan 8.180 nan 0.000 0.552 104 N N 0.609 119.178 118.700 -0.219 0.000 2.459 104 N HA -0.206 4.535 4.740 0.000 0.000 0.181 104 N C 1.226 176.554 175.510 -0.303 0.000 1.046 104 N CA 1.144 54.065 53.050 -0.214 0.000 0.904 104 N CB -0.709 37.807 38.487 0.048 0.000 0.964 104 N HN 0.407 nan 8.380 nan 0.000 0.444 105 Q N 0.349 119.988 119.800 -0.268 0.000 2.424 105 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 105 Q C 1.861 177.666 176.000 -0.325 0.000 0.933 105 Q CA 1.212 56.890 55.803 -0.208 0.000 0.929 105 Q CB 0.139 28.856 28.738 -0.036 0.000 1.037 105 Q HN 0.564 nan 8.270 nan 0.000 0.511 106 T N -0.666 113.521 114.554 -0.612 0.000 2.788 106 T HA -0.085 4.266 4.350 0.000 0.000 0.268 106 T C -0.999 173.381 174.700 -0.533 0.000 1.044 106 T CA 0.833 62.512 62.100 -0.703 0.000 1.139 106 T CB -1.410 66.704 68.868 -1.257 0.000 0.867 106 T HN 0.110 nan 8.240 nan 0.000 0.454 107 P HA 0.078 nan 4.420 nan 0.000 0.217 107 P C 1.751 178.910 177.300 -0.235 0.000 1.150 107 P CA 0.635 63.537 63.100 -0.331 0.000 0.832 107 P CB -0.251 31.271 31.700 -0.297 0.000 0.787 108 L N -1.109 119.989 121.223 -0.209 0.000 1.970 108 L HA -0.200 4.140 4.340 0.000 0.000 0.212 108 L C 2.523 179.326 176.870 -0.111 0.000 1.071 108 L CA 1.453 56.212 54.840 -0.136 0.000 0.751 108 L CB -1.129 40.889 42.059 -0.069 0.000 0.889 108 L HN -0.014 nan 8.230 nan 0.000 0.432 109 L N -0.406 120.771 121.223 -0.077 0.000 2.034 109 L HA -0.313 4.027 4.340 0.000 0.000 0.217 109 L C 2.465 179.282 176.870 -0.088 0.000 1.077 109 L CA 1.751 56.565 54.840 -0.042 0.000 0.769 109 L CB -0.195 41.714 42.059 -0.250 0.000 0.890 109 L HN 0.124 nan 8.230 nan 0.000 0.435 110 V N -0.926 118.900 119.914 -0.147 0.000 2.488 110 V HA -0.268 3.852 4.120 0.000 0.000 0.246 110 V C 2.271 178.294 176.094 -0.118 0.000 1.046 110 V CA 1.746 63.973 62.300 -0.121 0.000 1.053 110 V CB -0.270 31.471 31.823 -0.137 0.000 0.679 110 V HN 0.510 nan 8.190 nan 0.000 0.458 111 Q N -0.128 119.586 119.800 -0.144 0.000 2.167 111 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 111 Q C 2.285 178.175 176.000 -0.184 0.000 0.970 111 Q CA 1.452 57.168 55.803 -0.145 0.000 0.855 111 Q CB -0.055 28.594 28.738 -0.149 0.000 0.911 111 Q HN 0.328 nan 8.270 nan 0.000 0.438 112 R N -0.373 119.975 120.500 -0.254 0.000 2.127 112 R HA 0.169 4.510 4.340 0.000 0.000 0.217 112 R C 1.680 177.800 176.300 -0.299 0.000 1.074 112 R CA 1.239 57.075 56.100 -0.440 0.000 0.991 112 R CB -0.723 29.059 30.300 -0.864 0.000 0.895 112 R HN 0.313 nan 8.270 nan 0.000 0.450 113 A N 1.439 124.184 122.820 -0.126 0.000 2.119 113 A HA -0.091 4.229 4.320 0.000 0.000 0.216 113 A C 1.771 179.342 177.584 -0.021 0.000 1.152 113 A CA 1.164 53.203 52.037 0.005 0.000 0.708 113 A CB -0.441 18.591 19.000 0.053 0.000 0.805 113 A HN 0.474 nan 8.150 nan 0.000 0.460 114 K N -0.188 120.177 120.400 -0.058 0.000 2.152 114 K HA -0.159 4.161 4.320 0.000 0.000 0.206 114 K C 0.199 176.777 176.600 -0.037 0.000 1.048 114 K CA 1.688 57.948 56.287 -0.045 0.000 0.933 114 K CB -0.295 32.170 32.500 -0.058 0.000 0.721 114 K HN 0.336 nan 8.250 nan 0.000 0.447 115 D N 1.145 121.517 120.400 -0.047 0.000 2.336 115 D HA 0.104 4.744 4.640 0.000 0.000 0.228 115 D C -0.134 176.159 176.300 -0.011 0.000 1.120 115 D CA 0.085 54.064 54.000 -0.035 0.000 0.839 115 D CB 0.178 40.948 40.800 -0.051 0.000 0.932 115 D HN 0.232 nan 8.370 nan 0.000 0.509 116 L N 1.524 122.751 121.223 0.007 0.000 2.319 116 L HA 0.120 4.461 4.340 0.000 0.000 0.280 116 L C -1.102 175.773 176.870 0.009 0.000 1.099 116 L CA -1.518 53.336 54.840 0.024 0.000 0.828 116 L CB 0.908 42.996 42.059 0.048 0.000 1.150 116 L HN -0.299 nan 8.230 nan 0.000 0.442 117 P HA -0.201 nan 4.420 nan 0.000 0.218 117 P C 0.061 177.360 177.300 -0.001 0.000 1.147 117 P CA 1.293 64.392 63.100 -0.001 0.000 0.827 117 P CB 0.018 31.716 31.700 -0.003 0.000 0.778 118 D N -3.061 117.340 120.400 0.002 0.000 2.772 118 D HA 0.072 4.712 4.640 0.000 0.000 0.272 118 D C 0.209 176.511 176.300 0.003 0.000 1.314 118 D CA -0.525 53.475 54.000 0.000 0.000 0.835 118 D CB -0.345 40.453 40.800 -0.003 0.000 1.080 118 D HN -0.191 nan 8.370 nan 0.000 0.482 119 R N 1.095 121.598 120.500 0.005 0.000 2.480 119 R HA 0.043 4.383 4.340 0.000 0.000 0.303 119 R C 1.174 177.479 176.300 0.009 0.000 0.985 119 R CA 0.139 56.244 56.100 0.008 0.000 1.051 119 R CB 0.569 30.873 30.300 0.006 0.000 0.935 119 R HN 0.305 nan 8.270 nan 0.000 0.410 120 S N 1.423 117.130 115.700 0.013 0.000 2.575 120 S HA 0.193 4.663 4.470 0.000 0.000 0.215 120 S C 0.758 175.370 174.600 0.021 0.000 0.966 120 S CA 0.433 58.642 58.200 0.014 0.000 0.911 120 S CB 0.346 63.555 63.200 0.014 0.000 0.780 120 S HN 0.781 nan 8.310 nan 0.000 0.514 121 G N -0.154 108.660 108.800 0.023 0.000 2.336 121 G HA2 0.379 4.339 3.960 0.000 0.000 0.286 121 G HA3 0.379 4.339 3.960 0.000 0.000 0.286 121 G C -0.167 174.751 174.900 0.030 0.000 1.269 121 G CA 0.138 45.257 45.100 0.030 0.000 0.873 121 G HN 0.444 nan 8.290 nan 0.000 0.494 122 S N -1.512 114.212 115.700 0.040 0.000 2.728 122 S HA 0.465 4.935 4.470 0.000 0.000 0.257 122 S C 1.019 175.645 174.600 0.043 0.000 1.060 122 S CA 1.275 59.494 58.200 0.033 0.000 1.126 122 S CB -0.209 63.007 63.200 0.026 0.000 1.099 122 S HN 1.588 nan 8.310 nan 0.000 0.617 123 G N 1.119 109.964 108.800 0.076 0.000 2.671 123 G HA2 0.509 4.470 3.960 0.000 0.000 0.275 123 G HA3 0.509 4.470 3.960 0.000 0.000 0.275 123 G C 0.554 175.518 174.900 0.107 0.000 1.368 123 G CA -0.329 44.837 45.100 0.109 0.000 1.044 123 G HN 0.266 nan 8.290 nan 0.000 0.543 124 L N -0.729 120.582 121.223 0.147 0.000 2.046 124 L HA 0.024 4.364 4.340 0.000 0.000 0.208 124 L C 2.513 179.480 176.870 0.162 0.000 1.077 124 L CA 1.723 56.592 54.840 0.047 0.000 0.747 124 L CB -0.466 41.502 42.059 -0.153 0.000 0.896 124 L HN 0.453 nan 8.230 nan 0.000 0.432 125 L N -1.179 120.281 121.223 0.395 0.000 2.109 125 L HA -0.098 4.242 4.340 0.000 0.000 0.207 125 L C 2.643 179.636 176.870 0.205 0.000 1.086 125 L CA 1.740 56.837 54.840 0.428 0.000 0.760 125 L CB -0.498 41.880 42.059 0.531 0.000 0.910 125 L HN 0.517 nan 8.230 nan 0.000 0.437 126 S N -0.521 115.267 115.700 0.147 0.000 2.387 126 S HA -0.076 4.394 4.470 0.000 0.000 0.226 126 S C 2.159 176.788 174.600 0.049 0.000 1.026 126 S CA 0.651 58.900 58.200 0.082 0.000 0.972 126 S CB -0.880 62.360 63.200 0.065 0.000 0.814 126 S HN 0.477 nan 8.310 nan 0.000 0.477 127 A N 2.426 125.271 122.820 0.043 0.000 1.869 127 A HA -0.086 4.234 4.320 0.000 0.000 0.218 127 A C 2.202 179.776 177.584 -0.017 0.000 1.203 127 A CA 1.904 53.946 52.037 0.008 0.000 0.638 127 A CB -1.170 17.815 19.000 -0.025 0.000 0.831 127 A HN 0.551 nan 8.150 nan 0.000 0.450 128 I N -0.612 119.947 120.570 -0.018 0.000 2.194 128 I HA -0.321 3.850 4.170 0.000 0.000 0.246 128 I C 2.726 178.809 176.117 -0.055 0.000 1.093 128 I CA 1.587 62.857 61.300 -0.050 0.000 1.355 128 I CB -0.205 37.814 38.000 0.031 0.000 1.046 128 I HN 0.251 nan 8.210 nan 0.000 0.413 129 R N 0.284 120.778 120.500 -0.011 0.000 2.073 129 R HA -0.097 4.243 4.340 0.000 0.000 0.229 129 R C 1.740 178.005 176.300 -0.059 0.000 1.120 129 R CA 1.259 57.341 56.100 -0.031 0.000 0.967 129 R CB -0.933 29.371 30.300 0.008 0.000 0.862 129 R HN 0.378 nan 8.270 nan 0.000 0.436 130 D N 0.412 120.793 120.400 -0.032 0.000 2.219 130 D HA -0.070 4.570 4.640 0.000 0.000 0.205 130 D C 1.957 178.225 176.300 -0.053 0.000 0.970 130 D CA 0.659 54.642 54.000 -0.028 0.000 0.851 130 D CB 0.057 40.860 40.800 0.005 0.000 0.943 130 D HN -0.026 nan 8.370 nan 0.000 0.488 131 V N 0.753 120.626 119.914 -0.069 0.000 2.446 131 V HA -0.118 4.002 4.120 0.000 0.000 0.244 131 V C 2.456 178.375 176.094 -0.291 0.000 1.039 131 V CA 1.343 63.577 62.300 -0.109 0.000 1.045 131 V CB -0.166 31.640 31.823 -0.027 0.000 0.681 131 V HN 0.196 nan 8.190 nan 0.000 0.459 132 V N -0.501 119.182 119.914 -0.385 0.000 3.461 132 V HA 0.366 4.486 4.120 0.000 0.000 0.267 132 V C 1.566 177.382 176.094 -0.463 0.000 1.186 132 V CA 1.093 62.976 62.300 -0.695 0.000 1.154 132 V CB -0.612 30.672 31.823 -0.898 0.000 0.802 132 V HN 0.767 nan 8.190 nan 0.000 0.474 133 G N 0.593 109.233 108.800 -0.268 0.000 2.166 133 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 133 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 133 G C 0.340 175.167 174.900 -0.122 0.000 0.986 133 G CA 1.328 46.329 45.100 -0.165 0.000 0.683 133 G HN 1.852 nan 8.290 nan 0.000 0.527 134 S N -1.847 113.777 115.700 -0.127 0.000 2.815 134 S HA 0.553 5.023 4.470 0.000 0.000 0.296 134 S C -2.017 172.559 174.600 -0.040 0.000 1.224 134 S CA 0.323 58.484 58.200 -0.066 0.000 0.938 134 S CB 1.537 64.709 63.200 -0.047 0.000 1.285 134 S HN 0.405 nan 8.310 nan 0.000 0.549 135 D N 2.529 122.929 120.400 0.000 0.000 2.460 135 D HA 0.587 5.228 4.640 0.000 0.000 0.232 135 D C -2.645 173.693 176.300 0.063 0.000 1.079 135 D CA -1.642 52.377 54.000 0.031 0.000 0.864 135 D CB 1.406 42.227 40.800 0.034 0.000 1.048 135 D HN 0.349 nan 8.370 nan 0.000 0.523 136 P HA 0.119 nan 4.420 nan 0.000 0.286 136 P C -0.087 177.311 177.300 0.163 0.000 1.269 136 P CA -0.587 62.603 63.100 0.150 0.000 0.787 136 P CB 1.102 32.906 31.700 0.173 0.000 0.920 137 V N 4.878 124.899 119.914 0.179 0.000 2.506 137 V HA -0.121 3.999 4.120 0.000 0.000 0.296 137 V C 0.867 177.064 176.094 0.171 0.000 1.004 137 V CA 0.525 62.913 62.300 0.146 0.000 1.150 137 V CB -0.564 31.341 31.823 0.137 0.000 0.911 137 V HN 0.368 nan 8.190 nan 0.000 0.476 138 L N 7.490 128.781 121.223 0.113 0.000 2.331 138 L HA 0.464 4.804 4.340 0.000 0.000 0.278 138 L C -0.013 176.889 176.870 0.053 0.000 1.106 138 L CA 0.129 55.032 54.840 0.105 0.000 0.824 138 L CB 0.864 42.970 42.059 0.079 0.000 1.142 138 L HN 0.458 nan 8.230 nan 0.000 0.443 139 I N 2.883 123.500 120.570 0.079 0.000 2.465 139 I HA 0.330 4.501 4.170 0.000 0.000 0.291 139 I C -0.304 175.843 176.117 0.049 0.000 1.014 139 I CA -0.534 60.792 61.300 0.043 0.000 1.093 139 I CB 1.667 39.698 38.000 0.051 0.000 1.267 139 I HN 0.536 nan 8.210 nan 0.000 0.431 140 H N 6.286 125.300 119.070 -0.092 0.000 2.539 140 H HA 0.584 5.140 4.556 0.000 0.000 0.332 140 H C -1.180 174.094 175.328 -0.089 0.000 1.031 140 H CA -0.850 55.138 56.048 -0.099 0.000 1.206 140 H CB 0.968 30.687 29.762 -0.071 0.000 1.446 140 H HN 0.383 nan 8.280 nan 0.000 0.496 141 I N 5.767 126.381 120.570 0.074 0.000 2.359 141 I HA 0.177 4.348 4.170 0.000 0.000 0.294 141 I C -0.245 176.025 176.117 0.255 0.000 0.987 141 I CA -0.570 60.826 61.300 0.159 0.000 1.225 141 I CB 0.499 38.574 38.000 0.126 0.000 1.366 141 I HN 0.782 nan 8.210 nan 0.000 0.466 142 H N 4.290 123.583 119.070 0.373 0.000 2.771 142 H HA 0.543 5.099 4.556 0.000 0.000 0.361 142 H C -0.869 174.626 175.328 0.278 0.000 1.108 142 H CA -1.081 55.157 56.048 0.317 0.000 1.201 142 H CB 1.267 31.263 29.762 0.389 0.000 1.681 142 H HN 0.494 nan 8.280 nan 0.000 0.534 143 R N 3.417 124.166 120.500 0.414 0.000 2.198 143 R HA 0.230 4.570 4.340 0.000 0.000 0.339 143 R C -2.042 174.384 176.300 0.210 0.000 1.020 143 R CA -1.877 54.435 56.100 0.354 0.000 0.864 143 R CB 0.665 31.088 30.300 0.205 0.000 1.105 143 R HN 0.543 nan 8.270 nan 0.000 0.463 144 P HA -0.028 nan 4.420 nan 0.000 0.224 144 P C -0.061 177.273 177.300 0.057 0.000 1.157 144 P CA 0.430 63.530 63.100 -0.001 0.000 0.799 144 P CB 0.119 31.780 31.700 -0.064 0.000 0.809 145 D N 0.504 120.975 120.400 0.119 0.000 2.482 145 D HA -0.034 4.606 4.640 0.000 0.000 0.244 145 D C 1.220 177.578 176.300 0.097 0.000 1.242 145 D CA 0.084 54.153 54.000 0.116 0.000 1.097 145 D CB -0.333 40.562 40.800 0.158 0.000 1.109 145 D HN -0.220 nan 8.370 nan 0.000 0.510 146 V N 3.654 123.612 119.914 0.073 0.000 2.469 146 V HA -0.280 3.840 4.120 0.000 0.000 0.251 146 V C 2.557 178.693 176.094 0.069 0.000 1.064 146 V CA 2.082 64.417 62.300 0.058 0.000 1.066 146 V CB -0.657 31.190 31.823 0.040 0.000 0.667 146 V HN 0.628 nan 8.190 nan 0.000 0.461 147 V N -0.429 119.550 119.914 0.107 0.000 2.255 147 V HA -0.255 3.865 4.120 0.000 0.000 0.247 147 V C 2.604 178.757 176.094 0.098 0.000 1.051 147 V CA 3.450 65.835 62.300 0.143 0.000 1.018 147 V CB -1.266 30.685 31.823 0.213 0.000 0.641 147 V HN 0.529 nan 8.190 nan 0.000 0.445 148 S N -1.048 114.708 115.700 0.093 0.000 2.423 148 S HA -0.211 4.260 4.470 0.000 0.000 0.231 148 S C 2.125 176.750 174.600 0.041 0.000 1.014 148 S CA 1.779 60.020 58.200 0.069 0.000 0.965 148 S CB -0.258 62.986 63.200 0.073 0.000 0.785 148 S HN 0.838 nan 8.310 nan 0.000 0.495 149 Q N 0.587 120.412 119.800 0.042 0.000 1.965 149 Q HA 0.077 4.417 4.340 0.000 0.000 0.200 149 Q C 2.255 178.290 176.000 0.058 0.000 0.981 149 Q CA 1.465 57.287 55.803 0.031 0.000 0.834 149 Q CB -0.439 28.317 28.738 0.030 0.000 0.900 149 Q HN 0.518 nan 8.270 nan 0.000 0.426 150 A N 0.598 123.436 122.820 0.030 0.000 2.042 150 A HA -0.192 4.128 4.320 0.000 0.000 0.222 150 A C 2.306 179.949 177.584 0.099 0.000 1.167 150 A CA 2.020 54.071 52.037 0.023 0.000 0.649 150 A CB -1.556 17.408 19.000 -0.060 0.000 0.809 150 A HN 0.527 nan 8.150 nan 0.000 0.457 151 V N -1.617 118.342 119.914 0.073 0.000 2.239 151 V HA -0.162 3.959 4.120 0.000 0.000 0.242 151 V C 2.588 178.752 176.094 0.117 0.000 1.038 151 V CA 2.858 65.220 62.300 0.103 0.000 1.002 151 V CB -1.343 30.531 31.823 0.085 0.000 0.641 151 V HN 0.395 nan 8.190 nan 0.000 0.449 152 S N -0.907 114.829 115.700 0.059 0.000 2.389 152 S HA -0.270 4.200 4.470 0.000 0.000 0.231 152 S C 1.968 176.545 174.600 -0.039 0.000 1.052 152 S CA 2.317 60.515 58.200 -0.003 0.000 1.053 152 S CB -0.545 62.655 63.200 -0.001 0.000 0.886 152 S HN 0.807 nan 8.310 nan 0.000 0.456 153 F N 0.153 120.060 119.950 -0.071 0.000 2.407 153 F HA 0.001 4.528 4.527 0.000 0.000 0.299 153 F C 1.934 177.661 175.800 -0.122 0.000 1.097 153 F CA 1.116 59.053 58.000 -0.106 0.000 1.422 153 F CB -0.107 38.897 39.000 0.006 0.000 1.067 153 F HN 0.415 nan 8.300 nan 0.000 0.539 154 W N 1.383 122.674 121.300 -0.016 0.000 2.525 154 W HA -0.065 4.595 4.660 0.000 0.000 0.288 154 W C 2.472 178.857 176.519 -0.224 0.000 1.200 154 W CA 1.587 58.888 57.345 -0.075 0.000 1.349 154 W CB -0.595 28.859 29.460 -0.009 0.000 1.102 154 W HN -0.019 nan 8.180 nan 0.000 0.558 155 R N 1.193 121.564 120.500 -0.214 0.000 2.115 155 R HA -0.187 4.153 4.340 0.000 0.000 0.239 155 R C 2.232 178.182 176.300 -0.584 0.000 1.133 155 R CA 2.982 58.872 56.100 -0.350 0.000 0.935 155 R CB -1.816 28.378 30.300 -0.178 0.000 0.853 155 R HN 0.361 nan 8.270 nan 0.000 0.433 156 A N -0.259 122.125 122.820 -0.727 0.000 2.015 156 A HA 0.112 4.432 4.320 0.000 0.000 0.219 156 A C 2.489 179.278 177.584 -1.325 0.000 1.163 156 A CA 1.317 52.672 52.037 -1.135 0.000 0.646 156 A CB -0.446 17.639 19.000 -1.525 0.000 0.806 156 A HN 0.453 nan 8.150 nan 0.000 0.448 157 V N 0.536 119.741 119.914 -1.181 0.000 3.186 157 V HA -0.221 3.899 4.120 0.000 0.000 0.270 157 V C 2.180 177.969 176.094 -0.508 0.000 1.149 157 V CA 2.258 64.129 62.300 -0.715 0.000 1.160 157 V CB -0.639 30.890 31.823 -0.488 0.000 0.758 157 V HN 0.936 nan 8.190 nan 0.000 0.516 158 Q N -2.923 116.492 119.800 -0.643 0.000 2.360 158 Q HA 0.010 4.350 4.340 0.000 0.000 0.261 158 Q C 1.971 177.753 176.000 -0.364 0.000 0.802 158 Q CA 0.842 56.340 55.803 -0.508 0.000 0.983 158 Q CB -0.236 28.083 28.738 -0.698 0.000 1.211 158 Q HN 0.362 nan 8.270 nan 0.000 0.523 159 T N 0.591 114.905 114.554 -0.400 0.000 2.915 159 T HA -0.071 4.279 4.350 0.000 0.000 0.269 159 T C 0.843 175.409 174.700 -0.222 0.000 1.071 159 T CA 1.442 63.370 62.100 -0.286 0.000 1.132 159 T CB -0.211 68.482 68.868 -0.291 0.000 0.878 159 T HN 0.456 nan 8.240 nan 0.000 0.479 160 R N -1.248 119.093 120.500 -0.265 0.000 3.922 160 R HA -0.114 4.226 4.340 0.000 0.000 0.447 160 R C -0.562 175.738 176.300 -0.001 0.000 1.035 160 R CA 0.814 56.876 56.100 -0.063 0.000 1.289 160 R CB -2.751 27.563 30.300 0.023 0.000 1.906 160 R HN 0.427 nan 8.270 nan 0.000 0.540 161 V N 0.901 120.701 119.914 -0.191 0.000 2.313 161 V HA 0.204 4.324 4.120 0.000 0.000 0.278 161 V C 0.162 176.175 176.094 -0.135 0.000 1.017 161 V CA -0.282 61.979 62.300 -0.065 0.000 0.823 161 V CB 0.772 32.545 31.823 -0.083 0.000 1.010 161 V HN 0.233 nan 8.190 nan 0.000 0.443 162 W N 4.844 126.109 121.300 -0.058 0.000 2.987 162 W HA 0.483 5.143 4.660 0.000 0.000 0.441 162 W C 0.835 177.334 176.519 -0.034 0.000 0.853 162 W CA -0.495 56.816 57.345 -0.056 0.000 2.222 162 W CB 0.187 29.618 29.460 -0.048 0.000 1.139 162 W HN 0.332 nan 8.180 nan 0.000 0.819 174 A N 0.653 123.417 122.820 -0.094 0.000 2.387 174 A HA 0.661 4.981 4.320 0.000 0.000 0.303 174 A C -0.704 176.859 177.584 -0.034 0.000 1.145 174 A CA -0.756 51.230 52.037 -0.084 0.000 0.801 174 A CB 1.377 20.284 19.000 -0.156 0.000 1.342 174 A HN 0.699 nan 8.150 nan 0.000 0.440 175 E N -0.128 120.099 120.200 0.044 0.000 2.250 175 E HA 0.472 4.822 4.350 0.000 0.000 0.265 175 E C -0.555 176.259 176.600 0.356 0.000 1.033 175 E CA -0.659 55.842 56.400 0.169 0.000 0.888 175 E CB 0.742 30.543 29.700 0.168 0.000 1.151 175 E HN 0.641 nan 8.360 nan 0.000 0.412 176 Y N 1.423 121.861 120.300 0.230 0.000 2.709 176 Y HA -0.026 4.525 4.550 0.000 0.000 0.348 176 Y C -0.284 175.769 175.900 0.255 0.000 1.267 176 Y CA 0.815 59.061 58.100 0.243 0.000 1.486 176 Y CB 0.572 39.102 38.460 0.117 0.000 1.356 176 Y HN 0.698 nan 8.280 nan 0.000 0.639 177 H N 4.031 122.517 119.070 -0.972 0.000 3.218 177 H HA 0.246 4.802 4.556 0.000 0.000 0.300 177 H C -0.579 174.096 175.328 -1.088 0.000 1.304 177 H CA -0.415 55.132 56.048 -0.835 0.000 1.562 177 H CB 0.830 30.385 29.762 -0.344 0.000 2.216 177 H HN 0.885 nan 8.280 nan 0.000 0.371 178 A N 3.627 125.856 122.820 -0.984 0.000 1.877 178 A HA -0.045 4.275 4.320 0.000 0.000 0.216 178 A C 2.316 179.740 177.584 -0.268 0.000 1.186 178 A CA 1.826 53.569 52.037 -0.490 0.000 0.620 178 A CB -0.949 18.031 19.000 -0.032 0.000 0.822 178 A HN 0.807 nan 8.150 nan 0.000 0.443 179 G N -0.952 107.697 108.800 -0.251 0.000 2.470 179 G HA2 0.076 4.037 3.960 0.000 0.000 0.220 179 G HA3 0.076 4.037 3.960 0.000 0.000 0.220 179 G C 1.534 176.437 174.900 0.006 0.000 1.121 179 G CA 1.395 46.475 45.100 -0.032 0.000 0.766 179 G HN 0.762 nan 8.290 nan 0.000 0.553 180 A N 1.120 123.864 122.820 -0.126 0.000 1.843 180 A HA 0.183 4.503 4.320 0.000 0.000 0.213 180 A C 2.245 179.675 177.584 -0.257 0.000 1.202 180 A CA 0.895 52.723 52.037 -0.348 0.000 0.607 180 A CB -0.356 17.875 19.000 -1.281 0.000 0.847 180 A HN 0.284 nan 8.150 nan 0.000 0.445 181 I N 0.415 120.633 120.570 -0.586 0.000 2.623 181 I HA -0.322 3.848 4.170 0.000 0.000 0.261 181 I C 2.683 178.604 176.117 -0.326 0.000 1.204 181 I CA 0.647 61.633 61.300 -0.523 0.000 1.444 181 I CB -0.543 36.920 38.000 -0.895 0.000 1.094 181 I HN 0.413 nan 8.210 nan 0.000 0.451 182 A N 0.796 123.539 122.820 -0.129 0.000 1.830 182 A HA -0.292 4.028 4.320 0.000 0.000 0.214 182 A C 2.264 179.880 177.584 0.053 0.000 1.218 182 A CA 1.776 53.843 52.037 0.049 0.000 0.628 182 A CB -1.366 17.695 19.000 0.103 0.000 0.860 182 A HN 0.445 nan 8.150 nan 0.000 0.454 183 H N -0.465 118.618 119.070 0.022 0.000 2.346 183 H HA -0.214 4.343 4.556 0.000 0.000 0.285 183 H C 2.080 177.377 175.328 -0.053 0.000 1.123 183 H CA 2.422 58.491 56.048 0.034 0.000 1.182 183 H CB -0.263 29.591 29.762 0.154 0.000 1.351 183 H HN 0.203 nan 8.280 nan 0.000 0.475 184 V N 1.229 121.156 119.914 0.022 0.000 2.222 184 V HA -0.291 3.830 4.120 0.000 0.000 0.240 184 V C 3.385 179.351 176.094 -0.214 0.000 1.040 184 V CA 2.145 64.343 62.300 -0.170 0.000 0.988 184 V CB -1.463 30.348 31.823 -0.019 0.000 0.633 184 V HN 0.591 nan 8.190 nan 0.000 0.452 185 I N 0.429 120.919 120.570 -0.134 0.000 2.285 185 I HA -0.304 3.866 4.170 0.000 0.000 0.253 185 I C 2.576 178.643 176.117 -0.082 0.000 1.104 185 I CA 3.272 64.522 61.300 -0.083 0.000 1.372 185 I CB -1.700 36.301 38.000 0.002 0.000 1.057 185 I HN 0.619 nan 8.210 nan 0.000 0.431 186 T N -2.252 112.240 114.554 -0.103 0.000 3.031 186 T HA -0.061 4.289 4.350 0.000 0.000 0.254 186 T C 2.060 176.661 174.700 -0.165 0.000 1.060 186 T CA 1.329 63.365 62.100 -0.106 0.000 1.135 186 T CB -0.236 68.589 68.868 -0.072 0.000 0.896 186 T HN 0.617 nan 8.240 nan 0.000 0.472 187 M N 1.103 120.545 119.600 -0.262 0.000 2.086 187 M HA 0.043 4.523 4.480 0.000 0.000 0.261 187 M C 2.009 178.190 176.300 -0.198 0.000 1.067 187 M CA 1.631 56.773 55.300 -0.264 0.000 1.116 187 M CB -1.212 31.168 32.600 -0.367 0.000 1.348 187 M HN 0.397 nan 8.290 nan 0.000 0.407 188 L N 0.349 121.424 121.223 -0.247 0.000 2.261 188 L HA -0.248 4.092 4.340 0.000 0.000 0.216 188 L C 3.121 179.938 176.870 -0.088 0.000 1.114 188 L CA 1.603 56.337 54.840 -0.177 0.000 0.777 188 L CB -0.959 40.985 42.059 -0.192 0.000 0.910 188 L HN 0.494 nan 8.230 nan 0.000 0.440 189 R N 0.084 120.531 120.500 -0.089 0.000 2.056 189 R HA 0.034 4.374 4.340 0.000 0.000 0.227 189 R C 2.332 178.590 176.300 -0.069 0.000 1.149 189 R CA 1.356 57.421 56.100 -0.059 0.000 0.937 189 R CB -1.614 28.655 30.300 -0.052 0.000 0.835 189 R HN 0.406 nan 8.270 nan 0.000 0.430 190 A N 0.322 123.096 122.820 -0.078 0.000 2.070 190 A HA -0.194 4.126 4.320 0.000 0.000 0.220 190 A C 2.264 179.779 177.584 -0.115 0.000 1.159 190 A CA 1.630 53.618 52.037 -0.081 0.000 0.656 190 A CB -0.400 18.570 19.000 -0.051 0.000 0.800 190 A HN 0.716 nan 8.150 nan 0.000 0.453 191 Q N -1.018 118.738 119.800 -0.074 0.000 1.990 191 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 191 Q C 2.138 177.989 176.000 -0.247 0.000 0.980 191 Q CA 1.715 57.474 55.803 -0.072 0.000 0.832 191 Q CB -0.143 28.619 28.738 0.039 0.000 0.897 191 Q HN 0.663 nan 8.270 nan 0.000 0.427 192 E N 0.664 120.824 120.200 -0.067 0.000 2.153 192 E HA -0.196 4.154 4.350 0.000 0.000 0.194 192 E C 1.713 178.276 176.600 -0.062 0.000 0.988 192 E CA 1.692 58.121 56.400 0.049 0.000 0.811 192 E CB -0.098 29.671 29.700 0.116 0.000 0.746 192 E HN 0.430 nan 8.360 nan 0.000 0.466 193 E N 0.053 120.158 120.200 -0.158 0.000 1.995 193 E HA -0.162 4.188 4.350 0.000 0.000 0.207 193 E C 2.262 178.607 176.600 -0.424 0.000 1.016 193 E CA 1.712 57.990 56.400 -0.204 0.000 0.865 193 E CB -1.965 27.635 29.700 -0.167 0.000 0.797 193 E HN 0.425 nan 8.360 nan 0.000 0.491 194 G N -0.054 108.308 108.800 -0.731 0.000 2.960 194 G HA2 -0.409 3.551 3.960 0.000 0.000 0.269 194 G HA3 -0.409 3.551 3.960 0.000 0.000 0.269 194 G C 1.621 175.588 174.900 -1.555 0.000 1.073 194 G CA 1.776 45.934 45.100 -1.570 0.000 0.743 194 G HN 0.690 nan 8.290 nan 0.000 0.661 195 W N 0.277 120.859 121.300 -1.197 0.000 2.352 195 W HA -0.061 4.599 4.660 0.000 0.000 0.322 195 W C 3.030 178.954 176.519 -0.992 0.000 1.208 195 W CA 0.893 57.726 57.345 -0.854 0.000 1.286 195 W CB -0.235 28.971 29.460 -0.423 0.000 1.167 195 W HN 0.170 nan 8.180 nan 0.000 0.469 196 R N 0.974 121.282 120.500 -0.321 0.000 2.113 196 R HA -0.248 4.092 4.340 0.000 0.000 0.244 196 R C 1.921 178.174 176.300 -0.079 0.000 1.142 196 R CA 2.200 58.218 56.100 -0.136 0.000 0.953 196 R CB -0.873 29.438 30.300 0.018 0.000 0.860 196 R HN 0.200 nan 8.270 nan 0.000 0.438 197 A N -0.818 121.925 122.820 -0.129 0.000 2.168 197 A HA -0.127 4.193 4.320 0.000 0.000 0.215 197 A C 1.637 179.242 177.584 0.034 0.000 1.152 197 A CA 0.779 52.784 52.037 -0.053 0.000 0.716 197 A CB -0.666 18.286 19.000 -0.079 0.000 0.794 197 A HN 0.747 nan 8.150 nan 0.000 0.465 198 W N -0.909 120.282 121.300 -0.182 0.000 2.630 198 W HA 0.122 4.782 4.660 0.000 0.000 0.271 198 W C 1.127 177.772 176.519 0.209 0.000 1.244 198 W CA 0.550 57.916 57.345 0.033 0.000 1.353 198 W CB -0.079 29.467 29.460 0.143 0.000 1.080 198 W HN 0.235 nan 8.180 nan 0.000 0.594 199 F N 1.030 121.041 119.950 0.103 0.000 2.171 199 F HA -0.171 4.356 4.527 0.000 0.000 0.300 199 F C 2.723 178.416 175.800 -0.178 0.000 1.090 199 F CA 1.950 59.893 58.000 -0.095 0.000 1.293 199 F CB -1.577 37.450 39.000 0.044 0.000 1.013 199 F HN -0.004 nan 8.300 nan 0.000 0.486 200 T N -3.207 111.400 114.554 0.088 0.000 3.010 200 T HA 0.083 4.434 4.350 0.000 0.000 0.252 200 T C 1.869 176.546 174.700 -0.039 0.000 1.047 200 T CA 0.991 63.100 62.100 0.014 0.000 1.140 200 T CB -0.752 68.137 68.868 0.035 0.000 0.885 200 T HN 0.224 nan 8.240 nan 0.000 0.464 201 E N 1.230 121.409 120.200 -0.035 0.000 2.472 201 E HA 0.014 4.364 4.350 0.000 0.000 0.200 201 E C 1.403 177.953 176.600 -0.083 0.000 1.046 201 E CA 0.857 57.245 56.400 -0.021 0.000 0.871 201 E CB -0.695 29.039 29.700 0.057 0.000 0.806 201 E HN 0.834 nan 8.360 nan 0.000 0.533 202 E N -1.754 118.297 120.200 -0.249 0.000 2.921 202 E HA 0.233 4.584 4.350 0.000 0.000 0.203 202 E C 0.298 176.750 176.600 -0.247 0.000 0.975 202 E CA 0.316 56.558 56.400 -0.263 0.000 1.225 202 E CB -0.055 29.421 29.700 -0.373 0.000 1.048 202 E HN 0.614 nan 8.360 nan 0.000 0.477 203 N N -0.052 118.542 118.700 -0.177 0.000 2.688 203 N HA -0.178 4.562 4.740 0.000 0.000 0.258 203 N C -0.307 175.113 175.510 -0.150 0.000 1.016 203 N CA 0.871 53.848 53.050 -0.120 0.000 0.747 203 N CB -2.439 36.003 38.487 -0.075 0.000 0.895 203 N HN 0.263 nan 8.380 nan 0.000 0.543 204 V N -2.301 117.489 119.914 -0.207 0.000 2.513 204 V HA 0.992 5.112 4.120 0.000 0.000 0.299 204 V C 0.431 176.383 176.094 -0.235 0.000 1.035 204 V CA -0.081 62.087 62.300 -0.221 0.000 0.889 204 V CB 1.715 33.348 31.823 -0.317 0.000 0.988 204 V HN 1.472 nan 8.190 nan 0.000 0.440 205 E N 5.860 125.928 120.200 -0.221 0.000 2.346 205 E HA 0.648 4.998 4.350 0.000 0.000 0.239 205 E C -2.577 173.855 176.600 -0.279 0.000 0.943 205 E CA -1.545 54.704 56.400 -0.252 0.000 0.751 205 E CB 0.707 30.319 29.700 -0.147 0.000 1.241 205 E HN 0.832 nan 8.360 nan 0.000 0.423 206 P HA 0.381 nan 4.420 nan 0.000 0.275 206 P C 0.243 177.400 177.300 -0.237 0.000 1.227 206 P CA -0.499 62.396 63.100 -0.341 0.000 0.781 206 P CB 0.928 32.304 31.700 -0.540 0.000 0.906 207 I N 1.528 122.015 120.570 -0.138 0.000 3.058 207 I HA -0.120 4.050 4.170 0.000 0.000 0.299 207 I C 1.133 177.178 176.117 -0.119 0.000 1.238 207 I CA 1.274 62.508 61.300 -0.109 0.000 1.423 207 I CB 0.059 38.012 38.000 -0.077 0.000 1.330 207 I HN 0.385 nan 8.210 nan 0.000 0.589 208 D N 5.177 125.508 120.400 -0.116 0.000 2.849 208 D HA 0.304 4.944 4.640 0.000 0.000 0.314 208 D C -0.076 176.154 176.300 -0.117 0.000 1.210 208 D CA -0.143 53.772 54.000 -0.143 0.000 0.756 208 D CB 0.788 41.477 40.800 -0.185 0.000 1.222 208 D HN 0.363 nan 8.370 nan 0.000 0.521 209 V N -0.111 119.753 119.914 -0.085 0.000 3.432 209 V HA 0.435 4.556 4.120 0.000 0.000 0.304 209 V C 0.512 176.607 176.094 0.002 0.000 1.107 209 V CA 0.960 63.234 62.300 -0.044 0.000 1.153 209 V CB 0.428 32.217 31.823 -0.056 0.000 1.072 209 V HN 0.380 nan 8.190 nan 0.000 0.485 210 D N -0.559 119.948 120.400 0.179 0.000 2.732 210 D HA 0.472 5.112 4.640 0.000 0.000 0.229 210 D C 0.188 176.712 176.300 0.374 0.000 1.152 210 D CA 0.095 54.272 54.000 0.294 0.000 0.854 210 D CB 1.167 42.198 40.800 0.385 0.000 1.590 210 D HN 0.881 nan 8.370 nan 0.000 0.468 211 Y N 1.241 121.729 120.300 0.314 0.000 2.114 211 Y HA -0.064 4.486 4.550 0.000 0.000 0.282 211 Y C -0.631 175.503 175.900 0.390 0.000 1.165 211 Y CA 3.100 61.401 58.100 0.336 0.000 1.148 211 Y CB -1.018 37.648 38.460 0.343 0.000 0.972 211 Y HN 0.411 nan 8.280 nan 0.000 0.504 212 P HA -0.286 nan 4.420 nan 0.000 0.215 212 P C 1.412 178.550 177.300 -0.270 0.000 1.163 212 P CA 2.131 65.096 63.100 -0.224 0.000 0.894 212 P CB -0.579 31.043 31.700 -0.130 0.000 0.791 213 Y N -0.255 119.956 120.300 -0.150 0.000 2.151 213 Y HA -0.183 4.368 4.550 0.000 0.000 0.284 213 Y C 2.711 178.538 175.900 -0.122 0.000 1.166 213 Y CA 0.927 58.952 58.100 -0.126 0.000 1.163 213 Y CB -1.365 37.071 38.460 -0.040 0.000 0.974 213 Y HN -0.179 nan 8.280 nan 0.000 0.511 214 L N -1.636 119.662 121.223 0.125 0.000 1.982 214 L HA -0.198 4.142 4.340 0.000 0.000 0.206 214 L C 2.382 179.283 176.870 0.052 0.000 1.078 214 L CA 1.635 56.529 54.840 0.090 0.000 0.749 214 L CB -0.975 41.197 42.059 0.188 0.000 0.894 214 L HN 0.470 nan 8.230 nan 0.000 0.436 215 W N 1.059 122.232 121.300 -0.211 0.000 2.336 215 W HA -0.231 4.429 4.660 0.000 0.000 0.277 215 W C 2.001 178.448 176.519 -0.119 0.000 1.211 215 W CA 1.336 58.536 57.345 -0.242 0.000 1.187 215 W CB -0.374 28.705 29.460 -0.636 0.000 1.132 215 W HN -0.004 nan 8.180 nan 0.000 0.562 216 R N 0.593 120.877 120.500 -0.360 0.000 1.981 216 R HA 0.021 4.361 4.340 0.000 0.000 0.207 216 R C 1.031 177.276 176.300 -0.091 0.000 1.375 216 R CA 1.087 57.004 56.100 -0.304 0.000 1.068 216 R CB -0.870 29.189 30.300 -0.401 0.000 0.890 216 R HN 0.135 nan 8.270 nan 0.000 0.481 217 N N 2.892 121.570 118.700 -0.035 0.000 3.301 217 N HA 0.000 4.741 4.740 0.000 0.000 0.289 217 N C 0.649 176.156 175.510 -0.006 0.000 1.343 217 N CA 0.005 53.058 53.050 0.005 0.000 1.136 217 N CB 1.074 39.588 38.487 0.046 0.000 1.402 217 N HN 0.194 nan 8.380 nan 0.000 0.516 218 L N -0.920 120.306 121.223 0.005 0.000 2.418 218 L HA 0.206 4.546 4.340 0.000 0.000 0.218 218 L C 1.563 178.425 176.870 -0.014 0.000 1.125 218 L CA 1.158 56.001 54.840 0.006 0.000 0.835 218 L CB -1.151 40.937 42.059 0.048 0.000 0.953 218 L HN 0.093 nan 8.230 nan 0.000 0.454 219 T N -0.066 114.480 114.554 -0.013 0.000 2.788 219 T HA -0.119 4.231 4.350 0.000 0.000 0.268 219 T C 1.664 176.341 174.700 -0.038 0.000 1.044 219 T CA 1.815 63.904 62.100 -0.018 0.000 1.139 219 T CB 0.015 68.877 68.868 -0.010 0.000 0.867 219 T HN 0.422 nan 8.240 nan 0.000 0.454 220 E N 0.539 120.707 120.200 -0.054 0.000 2.016 220 E HA -0.025 4.325 4.350 0.000 0.000 0.190 220 E C 2.377 178.915 176.600 -0.104 0.000 0.985 220 E CA 0.636 56.988 56.400 -0.079 0.000 0.802 220 E CB -0.872 28.770 29.700 -0.096 0.000 0.762 220 E HN 0.194 nan 8.360 nan 0.000 0.448 221 V N 0.617 120.452 119.914 -0.132 0.000 2.250 221 V HA -0.319 3.802 4.120 0.000 0.000 0.253 221 V C 2.323 178.354 176.094 -0.105 0.000 1.065 221 V CA 1.888 64.104 62.300 -0.139 0.000 1.039 221 V CB -0.778 30.972 31.823 -0.123 0.000 0.647 221 V HN 0.115 nan 8.190 nan 0.000 0.446 222 V N 0.735 120.601 119.914 -0.080 0.000 2.287 222 V HA -0.226 3.895 4.120 0.000 0.000 0.248 222 V C 2.648 178.691 176.094 -0.086 0.000 1.053 222 V CA 2.316 64.568 62.300 -0.080 0.000 1.027 222 V CB -1.486 30.306 31.823 -0.052 0.000 0.646 222 V HN 0.643 nan 8.190 nan 0.000 0.447 223 G N -0.601 108.157 108.800 -0.070 0.000 2.479 223 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 223 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 223 G C 1.605 176.462 174.900 -0.071 0.000 1.115 223 G CA 1.548 46.611 45.100 -0.062 0.000 0.757 223 G HN 0.527 nan 8.290 nan 0.000 0.560 224 T N 0.967 115.469 114.554 -0.087 0.000 2.732 224 T HA 0.035 4.385 4.350 0.000 0.000 0.261 224 T C 2.786 177.429 174.700 -0.095 0.000 1.040 224 T CA 1.371 63.418 62.100 -0.089 0.000 1.145 224 T CB -0.707 68.097 68.868 -0.107 0.000 0.866 224 T HN 0.250 nan 8.240 nan 0.000 0.427 225 V N 1.532 121.372 119.914 -0.123 0.000 2.380 225 V HA -0.055 4.065 4.120 0.000 0.000 0.251 225 V C 2.468 178.470 176.094 -0.153 0.000 1.063 225 V CA 1.936 64.134 62.300 -0.170 0.000 1.055 225 V CB -1.002 30.657 31.823 -0.272 0.000 0.657 225 V HN 0.391 nan 8.190 nan 0.000 0.455 226 L N -1.051 120.102 121.223 -0.117 0.000 2.156 226 L HA -0.104 4.236 4.340 0.000 0.000 0.208 226 L C 2.509 179.350 176.870 -0.047 0.000 1.095 226 L CA 1.534 56.326 54.840 -0.081 0.000 0.770 226 L CB -0.204 41.817 42.059 -0.063 0.000 0.914 226 L HN 0.588 nan 8.230 nan 0.000 0.439 227 E N -0.078 120.095 120.200 -0.046 0.000 2.076 227 E HA -0.157 4.193 4.350 0.000 0.000 0.190 227 E C 2.282 178.869 176.600 -0.022 0.000 0.979 227 E CA 0.843 57.225 56.400 -0.029 0.000 0.807 227 E CB -0.012 29.668 29.700 -0.032 0.000 0.761 227 E HN 0.444 nan 8.360 nan 0.000 0.454 228 A N 0.703 123.505 122.820 -0.030 0.000 2.032 228 A HA -0.164 4.156 4.320 0.000 0.000 0.221 228 A C 1.932 179.521 177.584 0.008 0.000 1.165 228 A CA 1.125 53.153 52.037 -0.015 0.000 0.645 228 A CB -0.404 18.581 19.000 -0.025 0.000 0.807 228 A HN 0.230 nan 8.150 nan 0.000 0.453 229 L N -1.631 119.593 121.223 0.003 0.000 2.607 229 L HA 0.275 4.615 4.340 0.000 0.000 0.228 229 L C 1.352 178.241 176.870 0.032 0.000 1.123 229 L CA 0.415 55.278 54.840 0.037 0.000 0.890 229 L CB -0.014 42.074 42.059 0.048 0.000 1.103 229 L HN 0.531 nan 8.230 nan 0.000 0.468 230 G N 0.200 109.008 108.800 0.013 0.000 2.291 230 G HA2 -0.204 3.757 3.960 0.000 0.000 0.271 230 G HA3 -0.204 3.757 3.960 0.000 0.000 0.271 230 G C 0.378 175.284 174.900 0.011 0.000 1.099 230 G CA 0.042 45.149 45.100 0.012 0.000 0.919 230 G HN 0.237 nan 8.290 nan 0.000 0.496 231 Q N -0.430 119.372 119.800 0.003 0.000 2.471 231 Q HA 0.396 4.736 4.340 0.000 0.000 0.207 231 Q C -0.030 175.969 176.000 -0.001 0.000 0.889 231 Q CA 0.774 56.579 55.803 0.004 0.000 0.726 231 Q CB 0.499 29.238 28.738 0.002 0.000 2.132 231 Q HN 0.471 nan 8.270 nan 0.000 0.531 232 D N -0.473 119.922 120.400 -0.008 0.000 2.266 232 D HA 0.171 4.811 4.640 0.000 0.000 0.218 232 D C -2.278 174.012 176.300 -0.016 0.000 1.311 232 D CA -1.121 52.873 54.000 -0.009 0.000 0.918 232 D CB 1.033 41.831 40.800 -0.004 0.000 1.530 232 D HN -0.132 nan 8.370 nan 0.000 0.514 233 P HA -0.240 nan 4.420 nan 0.000 0.218 233 P C 1.609 178.897 177.300 -0.020 0.000 1.154 233 P CA 2.585 65.669 63.100 -0.026 0.000 0.872 233 P CB 0.151 31.835 31.700 -0.026 0.000 0.790 234 R N -0.500 119.991 120.500 -0.015 0.000 2.185 234 R HA -0.116 4.224 4.340 0.000 0.000 0.247 234 R C 1.406 177.701 176.300 -0.009 0.000 1.159 234 R CA 1.214 57.308 56.100 -0.010 0.000 0.988 234 R CB -2.048 28.247 30.300 -0.007 0.000 0.871 234 R HN 0.237 nan 8.270 nan 0.000 0.458 235 L N -0.285 120.933 121.223 -0.009 0.000 2.349 235 L HA 0.583 4.923 4.340 0.000 0.000 0.275 235 L C 0.506 177.370 176.870 -0.011 0.000 1.115 235 L CA 0.635 55.471 54.840 -0.007 0.000 0.820 235 L CB 1.602 43.658 42.059 -0.005 0.000 1.135 235 L HN 0.716 nan 8.230 nan 0.000 0.445 252 W N 1.588 122.933 121.300 0.075 0.000 3.310 252 W HA 0.324 4.984 4.660 0.000 0.000 0.395 252 W C 0.866 177.467 176.519 0.137 0.000 1.059 252 W CA 0.066 57.457 57.345 0.076 0.000 1.845 252 W CB -1.009 28.539 29.460 0.146 0.000 0.908 252 W HN 0.153 nan 8.180 nan 0.000 0.798 253 V N 1.255 121.236 119.914 0.112 0.000 2.255 253 V HA -0.191 3.929 4.120 0.000 0.000 0.243 253 V C 2.648 178.829 176.094 0.144 0.000 1.038 253 V CA 2.872 65.258 62.300 0.144 0.000 1.008 253 V CB -1.405 30.479 31.823 0.101 0.000 0.645 253 V HN 0.623 nan 8.190 nan 0.000 0.449 254 E N 0.719 120.964 120.200 0.074 0.000 2.097 254 E HA -0.331 4.020 4.350 0.000 0.000 0.196 254 E C 2.362 178.972 176.600 0.017 0.000 1.000 254 E CA 2.608 59.030 56.400 0.036 0.000 0.804 254 E CB -1.086 28.620 29.700 0.011 0.000 0.740 254 E HN 0.687 nan 8.360 nan 0.000 0.454 255 R N -0.943 119.548 120.500 -0.015 0.000 2.293 255 R HA -0.007 4.333 4.340 0.000 0.000 0.219 255 R C 2.054 178.359 176.300 0.009 0.000 1.091 255 R CA 1.656 57.676 56.100 -0.134 0.000 1.004 255 R CB -1.183 28.921 30.300 -0.328 0.000 0.865 255 R HN 0.736 nan 8.270 nan 0.000 0.469 256 Y N -0.169 120.169 120.300 0.063 0.000 2.500 256 Y HA 0.318 4.868 4.550 0.000 0.000 0.284 256 Y C 1.910 177.851 175.900 0.068 0.000 1.118 256 Y CA 0.409 58.602 58.100 0.156 0.000 1.241 256 Y CB -0.121 38.450 38.460 0.185 0.000 1.171 256 Y HN 0.528 nan 8.280 nan 0.000 0.540 262 R N 0.205 120.670 120.500 -0.058 0.000 2.167 262 R HA 0.441 4.781 4.340 0.000 0.000 0.195 262 R C 2.113 178.391 176.300 -0.037 0.000 1.027 262 R CA 2.371 58.447 56.100 -0.040 0.000 1.114 262 R CB -1.170 29.112 30.300 -0.029 0.000 1.075 262 R HN 1.039 nan 8.270 nan 0.000 0.538 263 D N -0.938 119.438 120.400 -0.041 0.000 2.183 263 D HA 0.283 4.923 4.640 0.000 0.000 0.203 263 D C 1.610 177.895 176.300 -0.026 0.000 0.969 263 D CA 1.669 55.653 54.000 -0.027 0.000 0.842 263 D CB -0.262 40.526 40.800 -0.019 0.000 0.957 263 D HN 1.581 nan 8.370 nan 0.000 0.484 264 G N -2.363 106.413 108.800 -0.041 0.000 2.207 264 G HA2 0.356 4.316 3.960 0.000 0.000 0.216 264 G HA3 0.356 4.316 3.960 0.000 0.000 0.216 264 G C 0.417 175.305 174.900 -0.019 0.000 1.053 264 G CA 0.320 45.401 45.100 -0.032 0.000 0.764 264 G HN 1.577 nan 8.290 nan 0.000 0.495 265 L N 0.123 121.327 121.223 -0.032 0.000 2.283 265 L HA 0.836 5.176 4.340 0.000 0.000 0.287 265 L C -0.515 176.372 176.870 0.027 0.000 1.073 265 L CA -1.314 53.541 54.840 0.024 0.000 0.822 265 L CB -0.378 41.731 42.059 0.083 0.000 1.186 265 L HN 0.148 nan 8.230 nan 0.000 0.436 266 P HA 0.387 nan 4.420 nan 0.000 0.259 266 P C 0.027 177.374 177.300 0.078 0.000 1.155 266 P CA 1.145 64.272 63.100 0.045 0.000 0.759 266 P CB 0.086 31.813 31.700 0.044 0.000 0.753 267 L N 0.000 121.247 121.223 0.040 0.000 2.949 267 L HA 0.000 4.340 4.340 0.000 0.000 0.249 267 L CA 0.000 54.877 54.840 0.062 0.000 0.813 267 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502