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 3iu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLQQSGTVLA RPGASVKMSc KASGYSFTRY WMHWIKQRPG QGLEWIGAIY DATA SEQUENCE PGNSDTSYNQ KFEGKAKLTA VTSASTAYME LSSLTHEDSA VYYcSRDYGY DATA SEQUENCE YFDFWGQGTT LTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KRVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 1 Q CB 0.000 28.605 28.738 -0.222 0.000 1.108 2 L N 2.787 124.018 121.223 0.013 0.000 2.353 2 L HA 0.429 4.769 4.340 0.001 0.000 0.270 2 L C -0.758 176.125 176.870 0.021 0.000 1.003 2 L CA -0.010 54.846 54.840 0.027 0.000 0.862 2 L CB 1.582 43.669 42.059 0.047 0.000 1.221 2 L HN 0.157 nan 8.230 nan 0.000 0.430 3 Q N 2.812 122.606 119.800 -0.010 0.000 2.348 3 Q HA 0.504 4.845 4.340 0.001 0.000 0.265 3 Q C -1.093 174.895 176.000 -0.021 0.000 0.998 3 Q CA -0.267 55.531 55.803 -0.009 0.000 0.831 3 Q CB 1.193 29.918 28.738 -0.022 0.000 1.251 3 Q HN 0.536 nan 8.270 nan 0.000 0.456 4 Q N 1.410 121.212 119.800 0.003 0.000 2.205 4 Q HA 0.520 4.861 4.340 0.001 0.000 0.249 4 Q C -0.328 175.682 176.000 0.017 0.000 0.948 4 Q CA -0.831 54.980 55.803 0.014 0.000 0.895 4 Q CB 1.512 30.274 28.738 0.041 0.000 1.249 4 Q HN 0.844 nan 8.270 nan 0.000 0.458 5 S N -0.131 115.585 115.700 0.026 0.000 2.593 5 S HA 0.390 4.860 4.470 0.001 0.000 0.269 5 S C 0.546 175.162 174.600 0.027 0.000 1.334 5 S CA -0.526 57.686 58.200 0.021 0.000 1.015 5 S CB 0.712 63.927 63.200 0.025 0.000 0.912 5 S HN 0.711 nan 8.310 nan 0.000 0.541 6 G N 0.592 109.402 108.800 0.018 0.000 2.683 6 G HA2 0.398 4.359 3.960 0.001 0.000 0.260 6 G HA3 0.398 4.359 3.960 0.001 0.000 0.260 6 G C -0.190 174.720 174.900 0.018 0.000 1.238 6 G CA -0.755 44.353 45.100 0.014 0.000 0.934 6 G HN 0.834 nan 8.290 nan 0.000 0.534 7 T N 0.085 114.645 114.554 0.009 0.000 2.866 7 T HA 0.277 4.628 4.350 0.001 0.000 0.293 7 T C 0.466 175.175 174.700 0.016 0.000 1.005 7 T CA -0.022 62.084 62.100 0.011 0.000 1.162 7 T CB 0.528 69.391 68.868 -0.009 0.000 0.968 7 T HN 0.391 nan 8.240 nan 0.000 0.530 8 V N 4.163 124.097 119.914 0.032 0.000 2.630 8 V HA 0.581 4.701 4.120 0.001 0.000 0.305 8 V C -0.220 175.908 176.094 0.056 0.000 1.046 8 V CA -1.129 61.194 62.300 0.038 0.000 0.934 8 V CB 1.582 33.426 31.823 0.034 0.000 1.003 8 V HN 0.533 nan 8.190 nan 0.000 0.451 9 L N 2.802 124.067 121.223 0.070 0.000 2.342 9 L HA 0.967 5.308 4.340 0.001 0.000 0.271 9 L C 0.115 177.059 176.870 0.123 0.000 1.008 9 L CA -0.172 54.742 54.840 0.123 0.000 0.818 9 L CB 1.689 43.835 42.059 0.144 0.000 1.296 9 L HN 1.010 nan 8.230 nan 0.000 0.427 10 A N 2.817 125.729 122.820 0.152 0.000 2.594 10 A HA 0.858 5.178 4.320 0.001 0.000 0.295 10 A C -1.097 176.554 177.584 0.112 0.000 1.071 10 A CA -0.821 51.281 52.037 0.109 0.000 0.685 10 A CB 1.579 20.626 19.000 0.079 0.000 1.285 10 A HN 0.602 nan 8.150 nan 0.000 0.405 11 R N 0.629 121.173 120.500 0.073 0.000 2.643 11 R HA 0.554 4.895 4.340 0.001 0.000 0.272 11 R C -2.755 173.572 176.300 0.046 0.000 0.995 11 R CA -1.940 54.191 56.100 0.051 0.000 1.032 11 R CB 0.547 30.865 30.300 0.030 0.000 1.126 11 R HN 0.360 nan 8.270 nan 0.000 0.505 12 P HA 0.018 nan 4.420 nan 0.000 0.266 12 P C 0.541 177.857 177.300 0.028 0.000 1.215 12 P CA 0.873 63.997 63.100 0.040 0.000 0.763 12 P CB 0.585 32.304 31.700 0.032 0.000 0.806 13 G N 2.166 110.984 108.800 0.029 0.000 2.278 13 G HA2 -0.117 3.844 3.960 0.001 0.000 0.210 13 G HA3 -0.117 3.844 3.960 0.001 0.000 0.210 13 G C 0.518 175.427 174.900 0.015 0.000 1.000 13 G CA 0.002 45.113 45.100 0.019 0.000 0.635 13 G HN 0.798 nan 8.290 nan 0.000 0.495 14 A N 0.209 123.040 122.820 0.019 0.000 2.325 14 A HA 0.780 5.100 4.320 0.001 0.000 0.260 14 A C 0.808 178.396 177.584 0.007 0.000 1.133 14 A CA 1.290 53.335 52.037 0.014 0.000 0.801 14 A CB 0.331 19.343 19.000 0.021 0.000 1.092 14 A HN 1.164 nan 8.150 nan 0.000 0.504 15 S N -2.350 113.349 115.700 -0.003 0.000 2.689 15 S HA 0.700 5.171 4.470 0.001 0.000 0.306 15 S C -0.979 173.608 174.600 -0.022 0.000 1.104 15 S CA -0.438 57.751 58.200 -0.017 0.000 0.973 15 S CB 1.708 64.893 63.200 -0.025 0.000 1.121 15 S HN 1.370 nan 8.310 nan 0.000 0.523 16 V N 1.345 121.231 119.914 -0.046 0.000 2.891 16 V HA 0.584 4.705 4.120 0.001 0.000 0.304 16 V C -1.739 174.305 176.094 -0.083 0.000 1.171 16 V CA -0.605 61.663 62.300 -0.052 0.000 0.943 16 V CB 2.020 33.812 31.823 -0.051 0.000 1.037 16 V HN 0.824 nan 8.190 nan 0.000 0.427 17 K N 7.401 127.771 120.400 -0.051 0.000 2.394 17 K HA 0.709 5.029 4.320 0.001 0.000 0.260 17 K C -0.557 176.045 176.600 0.003 0.000 0.967 17 K CA -0.689 55.577 56.287 -0.035 0.000 0.855 17 K CB 1.395 33.899 32.500 0.007 0.000 1.101 17 K HN 0.845 nan 8.250 nan 0.000 0.433 18 M N 1.013 120.583 119.600 -0.050 0.000 2.644 18 M HA 0.514 4.995 4.480 0.001 0.000 0.316 18 M C -0.359 175.966 176.300 0.040 0.000 1.200 18 M CA -0.714 54.587 55.300 0.002 0.000 0.944 18 M CB 1.819 34.412 32.600 -0.012 0.000 1.691 18 M HN 0.471 nan 8.290 nan 0.000 0.471 19 S N 0.646 116.363 115.700 0.029 0.000 2.677 19 S HA 0.785 5.256 4.470 0.001 0.000 0.304 19 S C -0.932 173.679 174.600 0.019 0.000 1.108 19 S CA -0.732 57.367 58.200 -0.168 0.000 0.944 19 S CB 1.992 64.937 63.200 -0.426 0.000 1.127 19 S HN 1.095 nan 8.310 nan 0.000 0.511 20 c N 2.310 120.857 118.600 -0.089 0.000 3.171 20 c HA 0.516 5.087 4.570 0.001 0.000 0.336 20 c C -0.684 173.324 174.090 -0.136 0.000 1.035 20 c CA -0.563 55.721 56.329 -0.075 0.000 1.361 20 c CB -0.507 41.918 42.510 -0.141 0.000 1.804 20 c HN 1.010 nan 8.230 nan 0.000 0.535 21 K N 3.920 124.230 120.400 -0.149 0.000 2.316 21 K HA 0.592 4.912 4.320 0.001 0.000 0.289 21 K C 0.432 176.940 176.600 -0.153 0.000 1.070 21 K CA 0.111 56.281 56.287 -0.196 0.000 0.928 21 K CB 1.050 33.450 32.500 -0.166 0.000 1.039 21 K HN 0.864 nan 8.250 nan 0.000 0.480 22 A N 2.903 125.590 122.820 -0.221 0.000 2.340 22 A HA 0.443 4.764 4.320 0.001 0.000 0.268 22 A C -0.584 176.874 177.584 -0.210 0.000 1.100 22 A CA -0.340 51.620 52.037 -0.127 0.000 0.803 22 A CB 0.519 19.470 19.000 -0.082 0.000 1.043 22 A HN 0.773 nan 8.150 nan 0.000 0.488 23 S N -0.066 115.572 115.700 -0.104 0.000 2.543 23 S HA 0.630 5.101 4.470 0.001 0.000 0.273 23 S C 0.106 174.701 174.600 -0.009 0.000 1.152 23 S CA 0.117 58.251 58.200 -0.110 0.000 0.910 23 S CB 1.006 64.155 63.200 -0.085 0.000 1.105 23 S HN 2.631 nan 8.310 nan 0.000 0.465 24 G N 0.744 109.526 108.800 -0.030 0.000 2.130 24 G HA2 0.012 3.973 3.960 0.001 0.000 0.216 24 G HA3 0.012 3.973 3.960 0.001 0.000 0.216 24 G C -0.375 174.611 174.900 0.143 0.000 0.999 24 G CA 0.724 45.843 45.100 0.032 0.000 0.686 24 G HN 2.300 nan 8.290 nan 0.000 0.515 25 Y N -2.178 118.090 120.300 -0.055 0.000 2.687 25 Y HA 0.624 5.174 4.550 0.001 0.000 0.338 25 Y C -0.137 175.805 175.900 0.070 0.000 1.189 25 Y CA -1.175 56.920 58.100 -0.009 0.000 1.097 25 Y CB 0.286 38.679 38.460 -0.111 0.000 1.342 25 Y HN 0.917 nan 8.280 nan 0.000 0.461 26 S N 2.116 117.907 115.700 0.152 0.000 2.465 26 S HA 0.066 4.537 4.470 0.001 0.000 0.307 26 S C 0.538 175.165 174.600 0.044 0.000 1.187 26 S CA -0.405 57.841 58.200 0.077 0.000 1.141 26 S CB -0.372 62.913 63.200 0.142 0.000 1.108 26 S HN 0.738 nan 8.310 nan 0.000 0.525 27 F N 4.359 124.106 119.950 -0.338 0.000 2.250 27 F HA -0.096 4.432 4.527 0.001 0.000 0.301 27 F C 2.091 177.793 175.800 -0.163 0.000 1.077 27 F CA 1.740 59.545 58.000 -0.325 0.000 1.348 27 F CB -0.826 37.987 39.000 -0.311 0.000 1.040 27 F HN 0.606 nan 8.300 nan 0.000 0.509 28 T N -0.199 114.226 114.554 -0.215 0.000 2.904 28 T HA -0.072 4.279 4.350 0.001 0.000 0.267 28 T C 1.900 176.261 174.700 -0.564 0.000 1.059 28 T CA 0.994 62.860 62.100 -0.390 0.000 1.137 28 T CB -0.165 68.593 68.868 -0.183 0.000 0.879 28 T HN 0.240 nan 8.240 nan 0.000 0.467 29 R N -0.334 119.995 120.500 -0.285 0.000 2.317 29 R HA 0.212 4.553 4.340 0.001 0.000 0.208 29 R C -0.682 175.398 176.300 -0.366 0.000 0.914 29 R CA 0.121 56.044 56.100 -0.295 0.000 1.060 29 R CB 0.321 30.496 30.300 -0.209 0.000 1.015 29 R HN 0.384 nan 8.270 nan 0.000 0.498 30 Y N -1.411 118.746 120.300 -0.238 0.000 2.462 30 Y HA 0.234 4.784 4.550 0.001 0.000 0.346 30 Y C -0.465 175.372 175.900 -0.105 0.000 0.976 30 Y CA -1.326 56.776 58.100 0.003 0.000 1.044 30 Y CB 1.040 39.597 38.460 0.161 0.000 1.230 30 Y HN -0.076 nan 8.280 nan 0.000 0.455 31 W N 3.848 125.340 121.300 0.319 0.000 2.238 31 W HA 0.429 5.089 4.660 0.001 0.000 0.321 31 W C -0.178 176.451 176.519 0.183 0.000 1.293 31 W CA -0.298 57.200 57.345 0.254 0.000 1.204 31 W CB 0.747 30.409 29.460 0.338 0.000 1.167 31 W HN 0.253 nan 8.180 nan 0.000 0.553 32 M N 4.232 123.995 119.600 0.273 0.000 2.114 32 M HA 0.296 4.776 4.480 0.001 0.000 0.332 32 M C -1.327 174.980 176.300 0.012 0.000 1.014 32 M CA -0.540 54.824 55.300 0.107 0.000 0.956 32 M CB 0.319 32.947 32.600 0.046 0.000 1.551 32 M HN 0.346 nan 8.290 nan 0.000 0.427 33 H N 2.790 121.730 119.070 -0.216 0.000 2.479 33 H HA 0.595 5.151 4.556 0.001 0.000 0.335 33 H C -1.612 173.495 175.328 -0.369 0.000 1.142 33 H CA 0.251 56.167 56.048 -0.219 0.000 1.234 33 H CB 0.998 30.470 29.762 -0.483 0.000 1.503 33 H HN 0.699 nan 8.280 nan 0.000 0.510 34 W N 2.543 123.777 121.300 -0.110 0.000 2.632 34 W HA 0.571 5.232 4.660 0.001 0.000 0.328 34 W C -1.079 175.419 176.519 -0.036 0.000 1.044 34 W CA -0.454 56.849 57.345 -0.070 0.000 1.225 34 W CB 1.048 30.437 29.460 -0.118 0.000 1.396 34 W HN 0.298 nan 8.180 nan 0.000 0.499 35 I N 3.047 123.819 120.570 0.336 0.000 2.534 35 I HA 0.237 4.408 4.170 0.001 0.000 0.288 35 I C -0.185 176.114 176.117 0.303 0.000 1.077 35 I CA -1.064 60.440 61.300 0.340 0.000 1.051 35 I CB 1.683 39.968 38.000 0.475 0.000 1.234 35 I HN 0.193 nan 8.210 nan 0.000 0.425 36 K N 5.206 125.690 120.400 0.140 0.000 2.118 36 K HA 0.522 4.842 4.320 0.001 0.000 0.267 36 K C -0.869 175.733 176.600 0.003 0.000 0.991 36 K CA -0.485 55.735 56.287 -0.112 0.000 0.916 36 K CB 1.263 33.691 32.500 -0.120 0.000 1.041 36 K HN 0.739 nan 8.250 nan 0.000 0.455 37 Q N 4.056 123.788 119.800 -0.113 0.000 2.483 37 Q HA 0.204 4.544 4.340 0.001 0.000 0.245 37 Q C -1.351 174.617 176.000 -0.054 0.000 0.902 37 Q CA -0.558 55.251 55.803 0.010 0.000 0.767 37 Q CB 1.109 29.931 28.738 0.140 0.000 1.341 37 Q HN 0.542 nan 8.270 nan 0.000 0.453 38 R N 3.281 123.770 120.500 -0.019 0.000 2.543 38 R HA 0.239 4.579 4.340 0.001 0.000 0.277 38 R C -2.240 174.069 176.300 0.015 0.000 1.074 38 R CA -1.438 54.653 56.100 -0.016 0.000 1.076 38 R CB 0.190 30.494 30.300 0.008 0.000 0.993 38 R HN 0.418 nan 8.270 nan 0.000 0.459 39 P HA -0.141 nan 4.420 nan 0.000 0.257 39 P C 0.671 178.003 177.300 0.053 0.000 1.162 39 P CA 1.445 64.570 63.100 0.043 0.000 0.762 39 P CB 0.491 32.230 31.700 0.064 0.000 0.753 40 G N 2.478 111.309 108.800 0.052 0.000 2.900 40 G HA2 -0.303 3.658 3.960 0.001 0.000 0.223 40 G HA3 -0.303 3.658 3.960 0.001 0.000 0.223 40 G C 0.554 175.484 174.900 0.050 0.000 1.293 40 G CA 0.200 45.331 45.100 0.053 0.000 0.792 40 G HN 0.538 nan 8.290 nan 0.000 0.527 41 Q N 0.704 120.535 119.800 0.053 0.000 2.447 41 Q HA 0.538 4.879 4.340 0.001 0.000 0.180 41 Q C 1.333 177.370 176.000 0.061 0.000 1.135 41 Q CA 0.765 56.602 55.803 0.057 0.000 1.206 41 Q CB -0.067 28.708 28.738 0.062 0.000 1.351 41 Q HN 0.768 nan 8.270 nan 0.000 0.646 42 G N -1.019 107.825 108.800 0.072 0.000 2.606 42 G HA2 0.550 4.511 3.960 0.001 0.000 0.262 42 G HA3 0.550 4.511 3.960 0.001 0.000 0.262 42 G C -1.060 173.907 174.900 0.112 0.000 1.394 42 G CA -0.799 44.350 45.100 0.082 0.000 1.044 42 G HN 0.368 nan 8.290 nan 0.000 0.553 43 L N 0.131 121.436 121.223 0.135 0.000 2.334 43 L HA 0.451 4.791 4.340 0.001 0.000 0.277 43 L C -0.171 176.840 176.870 0.236 0.000 1.075 43 L CA -0.269 54.687 54.840 0.194 0.000 0.804 43 L CB 1.356 43.544 42.059 0.216 0.000 1.174 43 L HN 0.477 nan 8.230 nan 0.000 0.438 44 E N 1.681 122.045 120.200 0.273 0.000 2.234 44 E HA 0.151 4.501 4.350 0.001 0.000 0.266 44 E C -1.608 175.228 176.600 0.393 0.000 0.877 44 E CA -0.738 55.867 56.400 0.341 0.000 0.758 44 E CB 2.210 32.127 29.700 0.361 0.000 1.170 44 E HN 0.402 nan 8.360 nan 0.000 0.415 45 W N 4.892 126.352 121.300 0.267 0.000 2.304 45 W HA 0.210 4.871 4.660 0.001 0.000 0.313 45 W C 0.030 176.683 176.519 0.224 0.000 1.323 45 W CA 0.005 57.504 57.345 0.257 0.000 1.223 45 W CB 0.350 29.974 29.460 0.274 0.000 1.237 45 W HN 0.665 nan 8.180 nan 0.000 0.535 46 I N 4.375 124.697 120.570 -0.414 0.000 2.429 46 I HA 0.281 4.452 4.170 0.001 0.000 0.247 46 I C 1.463 177.068 176.117 -0.853 0.000 1.099 46 I CA 1.134 62.077 61.300 -0.595 0.000 1.422 46 I CB -0.342 37.366 38.000 -0.485 0.000 1.112 46 I HN 0.574 nan 8.210 nan 0.000 0.430 47 G N -0.269 107.702 108.800 -1.382 0.000 2.317 47 G HA2 0.605 4.565 3.960 0.001 0.000 0.293 47 G HA3 0.605 4.565 3.960 0.001 0.000 0.293 47 G C -2.063 172.397 174.900 -0.734 0.000 1.287 47 G CA 0.049 44.277 45.100 -1.453 0.000 0.850 47 G HN 0.318 nan 8.290 nan 0.000 0.515 48 A N -0.954 121.641 122.820 -0.375 0.000 2.566 48 A HA 0.934 5.255 4.320 0.001 0.000 0.292 48 A C -1.296 176.348 177.584 0.099 0.000 1.112 48 A CA -0.427 51.515 52.037 -0.159 0.000 0.707 48 A CB 1.832 20.609 19.000 -0.372 0.000 1.302 48 A HN 2.022 nan 8.150 nan 0.000 0.409 49 I N -0.429 120.313 120.570 0.288 0.000 2.692 49 I HA 0.513 4.683 4.170 0.001 0.000 0.293 49 I C -2.200 173.868 176.117 -0.081 0.000 1.200 49 I CA -0.621 60.793 61.300 0.190 0.000 1.036 49 I CB 1.889 39.935 38.000 0.076 0.000 1.258 49 I HN 0.746 nan 8.210 nan 0.000 0.421 50 Y N 9.284 129.170 120.300 -0.690 0.000 2.434 50 Y HA 0.526 5.076 4.550 0.001 0.000 0.341 50 Y C -2.126 173.450 175.900 -0.540 0.000 0.965 50 Y CA -2.141 55.334 58.100 -1.043 0.000 1.205 50 Y CB 1.299 38.795 38.460 -1.607 0.000 1.121 50 Y HN 0.406 nan 8.280 nan 0.000 0.507 51 P HA -0.012 nan 4.420 nan 0.000 0.234 51 P C 1.339 178.379 177.300 -0.433 0.000 1.167 51 P CA 1.191 63.966 63.100 -0.541 0.000 0.763 51 P CB 0.374 31.480 31.700 -0.988 0.000 0.835 52 G N 0.908 109.351 108.800 -0.595 0.000 2.421 52 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 52 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 52 G C 1.133 176.005 174.900 -0.046 0.000 1.143 52 G CA 0.664 45.596 45.100 -0.280 0.000 0.784 52 G HN 0.404 nan 8.290 nan 0.000 0.541 53 N N -2.080 116.630 118.700 0.016 0.000 2.081 53 N HA 0.001 4.741 4.740 0.001 0.000 0.230 53 N C 0.432 175.955 175.510 0.022 0.000 1.351 53 N CA 0.731 53.802 53.050 0.035 0.000 0.840 53 N CB 0.168 38.693 38.487 0.063 0.000 1.189 53 N HN -0.043 nan 8.380 nan 0.000 0.503 54 S N 0.614 116.308 115.700 -0.011 0.000 3.521 54 S HA -0.188 4.282 4.470 0.001 0.000 0.328 54 S C -0.390 174.237 174.600 0.045 0.000 1.165 54 S CA 1.034 59.237 58.200 0.005 0.000 0.941 54 S CB -1.620 61.595 63.200 0.025 0.000 0.951 54 S HN 0.691 nan 8.310 nan 0.000 0.539 55 D N 2.713 123.144 120.400 0.051 0.000 2.346 55 D HA 0.325 4.966 4.640 0.001 0.000 0.260 55 D C 0.632 177.064 176.300 0.219 0.000 1.252 55 D CA 0.769 54.848 54.000 0.131 0.000 0.895 55 D CB 0.545 41.435 40.800 0.151 0.000 1.097 55 D HN 0.500 nan 8.370 nan 0.000 0.489 56 T N 0.344 115.015 114.554 0.194 0.000 2.945 56 T HA 0.663 5.013 4.350 0.001 0.000 0.286 56 T C -0.173 174.601 174.700 0.124 0.000 1.025 56 T CA -0.917 61.262 62.100 0.132 0.000 1.039 56 T CB 1.699 70.570 68.868 0.006 0.000 1.068 56 T HN 0.160 nan 8.240 nan 0.000 0.497 57 S N 0.618 116.292 115.700 -0.044 0.000 2.540 57 S HA 0.667 5.138 4.470 0.001 0.000 0.275 57 S C -2.050 172.429 174.600 -0.202 0.000 1.123 57 S CA -0.762 57.466 58.200 0.046 0.000 0.907 57 S CB 0.827 64.126 63.200 0.165 0.000 1.081 57 S HN 0.694 nan 8.310 nan 0.000 0.476 58 Y N 2.008 122.372 120.300 0.106 0.000 2.536 58 Y HA 0.465 5.016 4.550 0.001 0.000 0.347 58 Y C 0.545 176.535 175.900 0.151 0.000 1.000 58 Y CA -0.955 57.132 58.100 -0.021 0.000 1.051 58 Y CB 1.242 39.718 38.460 0.027 0.000 1.259 58 Y HN 0.668 nan 8.280 nan 0.000 0.468 59 N N 1.766 120.613 118.700 0.245 0.000 2.492 59 N HA -0.062 4.678 4.740 0.001 0.000 0.260 59 N C 0.811 176.532 175.510 0.352 0.000 1.215 59 N CA 0.156 53.491 53.050 0.476 0.000 0.923 59 N CB 1.299 40.130 38.487 0.573 0.000 1.092 59 N HN 0.854 nan 8.380 nan 0.000 0.448 60 Q N 3.411 123.366 119.800 0.259 0.000 2.226 60 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 60 Q C 0.813 176.835 176.000 0.037 0.000 0.975 60 Q CA 1.476 57.362 55.803 0.138 0.000 0.866 60 Q CB 0.039 28.840 28.738 0.106 0.000 0.915 60 Q HN 0.415 nan 8.270 nan 0.000 0.440 61 K N -0.084 120.293 120.400 -0.038 0.000 2.283 61 K HA -0.045 4.276 4.320 0.001 0.000 0.202 61 K C 0.553 176.850 176.600 -0.506 0.000 1.048 61 K CA 0.866 56.947 56.287 -0.343 0.000 0.948 61 K CB 0.021 32.163 32.500 -0.598 0.000 0.742 61 K HN 0.398 nan 8.250 nan 0.000 0.458 62 F N 0.689 120.675 119.950 0.060 0.000 2.683 62 F HA 0.193 4.720 4.527 0.001 0.000 0.306 62 F C 1.553 177.312 175.800 -0.069 0.000 1.102 62 F CA -0.416 57.600 58.000 0.027 0.000 1.244 62 F CB 0.457 39.500 39.000 0.072 0.000 1.029 62 F HN -0.151 nan 8.300 nan 0.000 0.545 63 E N 0.762 120.970 120.200 0.013 0.000 2.065 63 E HA -0.209 4.141 4.350 0.001 0.000 0.201 63 E C 2.276 178.724 176.600 -0.253 0.000 1.016 63 E CA 1.716 58.012 56.400 -0.174 0.000 0.818 63 E CB -0.525 29.122 29.700 -0.087 0.000 0.749 63 E HN 0.467 nan 8.360 nan 0.000 0.453 64 G N 0.043 108.769 108.800 -0.122 0.000 3.126 64 G HA2 -0.031 3.929 3.960 0.001 0.000 0.224 64 G HA3 -0.031 3.929 3.960 0.001 0.000 0.224 64 G C 1.437 176.303 174.900 -0.057 0.000 1.142 64 G CA 0.002 45.040 45.100 -0.103 0.000 0.759 64 G HN 0.111 nan 8.290 nan 0.000 0.550 65 K N -0.042 120.356 120.400 -0.004 0.000 2.168 65 K HA 0.460 4.780 4.320 0.001 0.000 0.201 65 K C 1.095 177.714 176.600 0.031 0.000 1.049 65 K CA 0.513 56.832 56.287 0.055 0.000 0.974 65 K CB 0.218 32.819 32.500 0.168 0.000 0.792 65 K HN 0.169 nan 8.250 nan 0.000 0.463 66 A N 1.277 124.122 122.820 0.041 0.000 2.312 66 A HA 0.415 4.736 4.320 0.001 0.000 0.326 66 A C -1.117 176.466 177.584 -0.001 0.000 1.172 66 A CA -0.471 51.566 52.037 -0.000 0.000 0.821 66 A CB 0.936 19.952 19.000 0.027 0.000 1.166 66 A HN 0.170 nan 8.150 nan 0.000 0.493 67 K N 2.500 122.893 120.400 -0.011 0.000 2.502 67 K HA 0.553 4.873 4.320 0.001 0.000 0.254 67 K C -1.945 174.666 176.600 0.020 0.000 0.947 67 K CA -0.560 55.757 56.287 0.049 0.000 0.834 67 K CB 0.923 33.409 32.500 -0.023 0.000 1.112 67 K HN 0.531 nan 8.250 nan 0.000 0.427 68 L N 3.682 124.980 121.223 0.125 0.000 2.272 68 L HA 0.455 4.795 4.340 0.001 0.000 0.289 68 L C -0.099 176.803 176.870 0.053 0.000 1.032 68 L CA 0.047 54.873 54.840 -0.024 0.000 0.810 68 L CB 1.637 43.620 42.059 -0.126 0.000 1.205 68 L HN 0.798 nan 8.230 nan 0.000 0.422 69 T N 0.448 115.048 114.554 0.078 0.000 2.865 69 T HA 0.988 5.339 4.350 0.001 0.000 0.294 69 T C -0.766 174.072 174.700 0.229 0.000 1.119 69 T CA -0.837 61.332 62.100 0.114 0.000 1.007 69 T CB 2.150 71.049 68.868 0.051 0.000 1.225 69 T HN 0.671 nan 8.240 nan 0.000 0.515 70 A N 0.463 123.413 122.820 0.217 0.000 2.549 70 A HA 0.728 5.049 4.320 0.001 0.000 0.297 70 A C -1.283 176.459 177.584 0.264 0.000 1.061 70 A CA -0.825 51.415 52.037 0.338 0.000 0.690 70 A CB 1.876 21.067 19.000 0.319 0.000 1.287 70 A HN 0.943 nan 8.150 nan 0.000 0.402 71 V N 2.714 122.812 119.914 0.305 0.000 2.305 71 V HA 0.223 4.343 4.120 0.001 0.000 0.275 71 V C 1.087 177.267 176.094 0.143 0.000 1.020 71 V CA 0.149 62.552 62.300 0.171 0.000 0.811 71 V CB 0.367 32.268 31.823 0.131 0.000 1.031 71 V HN 1.049 nan 8.190 nan 0.000 0.439 72 T N 1.788 116.450 114.554 0.180 0.000 2.737 72 T HA -0.207 4.143 4.350 0.001 0.000 0.269 72 T C 1.997 176.727 174.700 0.050 0.000 1.040 72 T CA 2.100 64.320 62.100 0.201 0.000 1.142 72 T CB -0.097 68.852 68.868 0.135 0.000 0.861 72 T HN 0.802 nan 8.240 nan 0.000 0.456 73 S N 1.434 117.144 115.700 0.017 0.000 2.474 73 S HA 0.210 4.680 4.470 0.001 0.000 0.235 73 S C 2.115 176.680 174.600 -0.057 0.000 0.997 73 S CA 0.537 58.726 58.200 -0.018 0.000 0.949 73 S CB -0.289 62.906 63.200 -0.008 0.000 0.766 73 S HN 0.566 nan 8.310 nan 0.000 0.517 74 A N 0.486 123.257 122.820 -0.082 0.000 2.252 74 A HA 0.599 4.919 4.320 0.001 0.000 0.213 74 A C 1.179 178.593 177.584 -0.283 0.000 1.188 74 A CA 0.357 52.321 52.037 -0.121 0.000 0.863 74 A CB -0.254 18.725 19.000 -0.035 0.000 0.893 74 A HN 0.503 nan 8.150 nan 0.000 0.495 75 S N -0.066 115.343 115.700 -0.485 0.000 3.698 75 S HA -0.124 4.346 4.470 0.001 0.000 0.338 75 S C -0.039 173.809 174.600 -1.254 0.000 1.089 75 S CA 0.991 58.539 58.200 -1.085 0.000 0.991 75 S CB -1.697 61.119 63.200 -0.640 0.000 0.909 75 S HN 0.758 nan 8.310 nan 0.000 0.485 76 T N 1.419 115.444 114.554 -0.882 0.000 2.841 76 T HA 0.695 5.046 4.350 0.001 0.000 0.285 76 T C -0.049 174.577 174.700 -0.122 0.000 0.991 76 T CA 0.098 61.916 62.100 -0.469 0.000 0.966 76 T CB 1.841 70.509 68.868 -0.333 0.000 0.962 76 T HN 0.510 nan 8.240 nan 0.000 0.438 77 A N 3.048 125.897 122.820 0.048 0.000 2.310 77 A HA 0.802 5.122 4.320 0.001 0.000 0.299 77 A C -1.311 176.371 177.584 0.164 0.000 1.147 77 A CA -0.480 51.758 52.037 0.335 0.000 0.818 77 A CB 0.356 19.646 19.000 0.483 0.000 1.096 77 A HN 0.793 nan 8.150 nan 0.000 0.495 78 Y N 0.175 120.624 120.300 0.248 0.000 2.524 78 Y HA 0.676 5.227 4.550 0.001 0.000 0.344 78 Y C 0.086 175.837 175.900 -0.249 0.000 1.012 78 Y CA -0.699 57.434 58.100 0.055 0.000 1.068 78 Y CB 2.339 40.797 38.460 -0.003 0.000 1.249 78 Y HN 0.668 nan 8.280 nan 0.000 0.468 79 M N 2.508 121.880 119.600 -0.380 0.000 2.165 79 M HA 0.354 4.834 4.480 0.001 0.000 0.283 79 M C -1.679 174.396 176.300 -0.376 0.000 0.978 79 M CA -0.365 54.540 55.300 -0.658 0.000 0.948 79 M CB 1.558 33.258 32.600 -1.500 0.000 1.599 79 M HN 0.833 nan 8.290 nan 0.000 0.450 80 E N 3.249 123.308 120.200 -0.236 0.000 2.231 80 E HA 0.574 4.925 4.350 0.001 0.000 0.277 80 E C -1.884 174.613 176.600 -0.172 0.000 0.999 80 E CA -0.676 55.625 56.400 -0.164 0.000 0.827 80 E CB 1.578 31.219 29.700 -0.099 0.000 1.101 80 E HN 0.628 nan 8.360 nan 0.000 0.393 81 L N 3.658 124.790 121.223 -0.152 0.000 2.406 81 L HA 0.321 4.662 4.340 0.001 0.000 0.270 81 L C -0.819 176.013 176.870 -0.063 0.000 0.982 81 L CA -0.190 54.574 54.840 -0.126 0.000 0.843 81 L CB 1.593 43.529 42.059 -0.204 0.000 1.225 81 L HN 0.587 nan 8.230 nan 0.000 0.412 82 S N 1.675 117.356 115.700 -0.032 0.000 2.651 82 S HA 0.636 5.106 4.470 0.001 0.000 0.291 82 S C 0.256 174.859 174.600 0.004 0.000 1.141 82 S CA 0.048 58.238 58.200 -0.018 0.000 1.027 82 S CB 1.424 64.609 63.200 -0.024 0.000 1.043 82 S HN 1.264 nan 8.310 nan 0.000 0.530 83 S N 0.463 116.166 115.700 0.005 0.000 3.247 83 S HA -0.176 4.294 4.470 0.001 0.000 0.341 83 S C 0.005 174.624 174.600 0.031 0.000 0.924 83 S CA 0.224 58.434 58.200 0.015 0.000 1.323 83 S CB -2.342 60.864 63.200 0.011 0.000 0.918 83 S HN 0.769 nan 8.310 nan 0.000 0.523 84 L N 2.148 123.392 121.223 0.036 0.000 2.453 84 L HA 0.412 4.753 4.340 0.001 0.000 0.272 84 L C 1.333 178.245 176.870 0.069 0.000 1.182 84 L CA 0.373 55.247 54.840 0.057 0.000 0.858 84 L CB 0.400 42.492 42.059 0.055 0.000 1.120 84 L HN 0.772 nan 8.230 nan 0.000 0.474 85 T N -2.958 111.648 114.554 0.088 0.000 2.905 85 T HA 0.153 4.503 4.350 0.001 0.000 0.283 85 T C 0.939 175.721 174.700 0.137 0.000 1.031 85 T CA -0.602 61.562 62.100 0.106 0.000 1.002 85 T CB 1.119 70.046 68.868 0.099 0.000 1.200 85 T HN 0.656 nan 8.240 nan 0.000 0.560 86 H N 0.345 119.456 119.070 0.069 0.000 2.457 86 H HA -0.041 4.516 4.556 0.001 0.000 0.297 86 H C 1.113 176.501 175.328 0.100 0.000 1.092 86 H CA 1.818 57.914 56.048 0.080 0.000 1.309 86 H CB 0.151 29.946 29.762 0.054 0.000 1.382 86 H HN 0.748 nan 8.280 nan 0.000 0.535 87 E N 0.010 120.162 120.200 -0.080 0.000 2.511 87 E HA -0.056 4.294 4.350 0.001 0.000 0.196 87 E C 0.697 177.304 176.600 0.013 0.000 1.066 87 E CA 0.108 56.446 56.400 -0.102 0.000 0.871 87 E CB 0.261 29.979 29.700 0.030 0.000 0.863 87 E HN 0.584 nan 8.360 nan 0.000 0.520 88 D N 0.405 120.844 120.400 0.065 0.000 2.366 88 D HA 0.019 4.660 4.640 0.001 0.000 0.205 88 D C 0.074 176.493 176.300 0.199 0.000 1.022 88 D CA 0.210 54.322 54.000 0.187 0.000 0.868 88 D CB 0.441 41.356 40.800 0.192 0.000 0.953 88 D HN -0.103 nan 8.370 nan 0.000 0.514 89 S N 1.222 116.973 115.700 0.085 0.000 2.507 89 S HA 0.391 4.861 4.470 0.001 0.000 0.299 89 S C 0.311 174.933 174.600 0.037 0.000 1.214 89 S CA -0.244 58.012 58.200 0.094 0.000 1.137 89 S CB 0.643 63.887 63.200 0.073 0.000 1.009 89 S HN 0.328 nan 8.310 nan 0.000 0.512 90 A N 3.462 126.306 122.820 0.040 0.000 2.506 90 A HA 0.761 5.081 4.320 0.001 0.000 0.305 90 A C -1.371 176.105 177.584 -0.179 0.000 1.166 90 A CA -0.686 51.264 52.037 -0.144 0.000 0.638 90 A CB 0.828 19.609 19.000 -0.366 0.000 1.336 90 A HN 0.477 nan 8.150 nan 0.000 0.493 91 V N 0.689 120.418 119.914 -0.309 0.000 2.417 91 V HA 0.499 4.620 4.120 0.001 0.000 0.291 91 V C -1.558 174.248 176.094 -0.481 0.000 1.024 91 V CA -0.182 61.938 62.300 -0.301 0.000 0.861 91 V CB 0.888 32.546 31.823 -0.275 0.000 0.985 91 V HN 0.642 nan 8.190 nan 0.000 0.436 92 Y N 4.286 124.476 120.300 -0.185 0.000 2.328 92 Y HA 0.604 5.154 4.550 0.001 0.000 0.337 92 Y C -0.486 175.365 175.900 -0.082 0.000 0.966 92 Y CA -0.577 57.512 58.100 -0.019 0.000 1.136 92 Y CB 1.362 39.904 38.460 0.136 0.000 1.170 92 Y HN 0.528 nan 8.280 nan 0.000 0.470 93 Y N 2.246 122.725 120.300 0.299 0.000 2.352 93 Y HA 0.491 5.041 4.550 0.001 0.000 0.339 93 Y C 0.210 176.062 175.900 -0.080 0.000 0.992 93 Y CA -1.470 56.742 58.100 0.186 0.000 1.100 93 Y CB 1.214 39.896 38.460 0.369 0.000 1.192 93 Y HN 0.710 nan 8.280 nan 0.000 0.458 94 c N 1.196 119.648 118.600 -0.245 0.000 2.358 94 c HA 0.958 5.529 4.570 0.001 0.000 0.342 94 c C -0.135 173.707 174.090 -0.413 0.000 1.234 94 c CA -0.772 55.117 56.329 -0.733 0.000 1.969 94 c CB 0.060 41.832 42.510 -1.231 0.000 2.346 94 c HN 0.890 nan 8.230 nan 0.000 0.525 95 S N 2.370 117.734 115.700 -0.560 0.000 2.541 95 S HA 0.623 5.094 4.470 0.001 0.000 0.271 95 S C -0.995 173.346 174.600 -0.432 0.000 1.133 95 S CA -0.781 57.042 58.200 -0.629 0.000 0.876 95 S CB 1.173 63.508 63.200 -1.440 0.000 1.105 95 S HN 1.119 nan 8.310 nan 0.000 0.470 96 R N 0.516 120.871 120.500 -0.241 0.000 2.490 96 R HA 0.339 4.679 4.340 0.001 0.000 0.278 96 R C -1.235 175.108 176.300 0.072 0.000 1.069 96 R CA -0.312 55.752 56.100 -0.061 0.000 1.080 96 R CB 0.538 30.736 30.300 -0.170 0.000 1.030 96 R HN 0.739 nan 8.270 nan 0.000 0.491 97 D N 2.697 123.272 120.400 0.291 0.000 2.280 97 D HA 0.031 4.671 4.640 0.001 0.000 0.236 97 D C -0.736 175.852 176.300 0.480 0.000 1.082 97 D CA -0.201 54.064 54.000 0.442 0.000 0.834 97 D CB 0.845 41.955 40.800 0.516 0.000 1.100 97 D HN 0.520 nan 8.370 nan 0.000 0.486 98 Y N 3.414 123.847 120.300 0.220 0.000 2.571 98 Y HA 0.300 4.850 4.550 0.001 0.000 0.275 98 Y C 1.458 177.319 175.900 -0.065 0.000 1.179 98 Y CA 0.562 58.731 58.100 0.116 0.000 1.242 98 Y CB 0.168 38.643 38.460 0.025 0.000 1.126 98 Y HN 0.644 nan 8.280 nan 0.000 0.524 99 G N 0.469 109.234 108.800 -0.057 0.000 4.754 99 G HA2 -0.492 3.469 3.960 0.001 0.000 0.222 99 G HA3 -0.492 3.469 3.960 0.001 0.000 0.222 99 G C 1.137 175.861 174.900 -0.294 0.000 1.377 99 G CA 0.852 45.802 45.100 -0.249 0.000 0.942 99 G HN 0.385 nan 8.290 nan 0.000 0.671 100 Y N 1.156 121.250 120.300 -0.343 0.000 2.151 100 Y HA 0.215 4.766 4.550 0.001 0.000 0.284 100 Y C 1.651 177.420 175.900 -0.218 0.000 1.166 100 Y CA 1.946 59.844 58.100 -0.337 0.000 1.163 100 Y CB -0.528 37.612 38.460 -0.534 0.000 0.974 100 Y HN 0.845 nan 8.280 nan 0.000 0.511 101 Y N -6.479 113.923 120.300 0.169 0.000 2.779 101 Y HA 0.487 5.037 4.550 0.001 0.000 0.340 101 Y C -1.512 174.416 175.900 0.046 0.000 1.252 101 Y CA -2.783 55.288 58.100 -0.049 0.000 1.072 101 Y CB 0.166 38.639 38.460 0.023 0.000 1.343 101 Y HN -0.329 nan 8.280 nan 0.000 0.450 102 F N 2.840 122.968 119.950 0.297 0.000 2.438 102 F HA 0.218 4.745 4.527 0.001 0.000 0.360 102 F C 0.944 176.880 175.800 0.228 0.000 1.118 102 F CA -1.418 56.620 58.000 0.063 0.000 1.164 102 F CB 0.474 39.246 39.000 -0.381 0.000 1.131 102 F HN 0.664 nan 8.300 nan 0.000 0.527 103 D N 1.522 122.142 120.400 0.366 0.000 2.327 103 D HA -0.015 4.625 4.640 0.001 0.000 0.205 103 D C -0.081 176.046 176.300 -0.288 0.000 0.989 103 D CA 0.569 54.638 54.000 0.115 0.000 0.873 103 D CB -0.044 40.783 40.800 0.045 0.000 0.955 103 D HN 0.256 nan 8.370 nan 0.000 0.515 104 F N -0.598 119.383 119.950 0.052 0.000 2.569 104 F HA 0.476 5.004 4.527 0.001 0.000 0.312 104 F C -1.014 174.787 175.800 0.002 0.000 1.109 104 F CA -1.123 56.918 58.000 0.068 0.000 0.919 104 F CB 1.666 40.617 39.000 -0.082 0.000 1.211 104 F HN -0.266 nan 8.300 nan 0.000 0.446 105 W N 1.083 122.455 121.300 0.121 0.000 2.864 105 W HA 0.709 5.370 4.660 0.001 0.000 0.343 105 W C 0.249 176.820 176.519 0.087 0.000 1.109 105 W CA -1.407 55.972 57.345 0.056 0.000 1.192 105 W CB 1.160 30.601 29.460 -0.032 0.000 1.426 105 W HN 0.676 nan 8.180 nan 0.000 0.529 106 G N 0.549 109.533 108.800 0.307 0.000 2.616 106 G HA2 0.308 4.269 3.960 0.001 0.000 0.268 106 G HA3 0.308 4.269 3.960 0.001 0.000 0.268 106 G C 0.222 175.314 174.900 0.321 0.000 1.213 106 G CA -0.430 44.806 45.100 0.227 0.000 0.926 106 G HN 0.523 nan 8.290 nan 0.000 0.523 107 Q N -0.532 119.393 119.800 0.209 0.000 2.436 107 Q HA 0.365 4.705 4.340 0.001 0.000 0.209 107 Q C 1.170 177.277 176.000 0.178 0.000 0.965 107 Q CA 0.393 56.317 55.803 0.200 0.000 0.910 107 Q CB -0.367 28.436 28.738 0.109 0.000 0.980 107 Q HN 1.491 nan 8.270 nan 0.000 0.491 108 G N -0.790 108.070 108.800 0.100 0.000 2.690 108 G HA2 -0.056 3.904 3.960 0.001 0.000 0.686 108 G HA3 -0.056 3.904 3.960 0.001 0.000 0.686 108 G C -0.766 174.091 174.900 -0.072 0.000 1.277 108 G CA -0.497 44.491 45.100 -0.186 0.000 0.799 108 G HN 0.127 nan 8.290 nan 0.000 0.613 109 T N 1.419 115.947 114.554 -0.042 0.000 2.840 109 T HA 0.630 4.980 4.350 0.001 0.000 0.287 109 T C 0.147 174.896 174.700 0.081 0.000 0.991 109 T CA -0.150 61.983 62.100 0.053 0.000 0.964 109 T CB 1.627 70.570 68.868 0.125 0.000 0.954 109 T HN 0.760 nan 8.240 nan 0.000 0.438 110 T N 4.538 119.120 114.554 0.048 0.000 2.727 110 T HA 0.377 4.728 4.350 0.001 0.000 0.298 110 T C -0.077 174.686 174.700 0.106 0.000 0.942 110 T CA -0.425 61.710 62.100 0.058 0.000 0.997 110 T CB 0.146 69.020 68.868 0.010 0.000 0.917 110 T HN 0.347 nan 8.240 nan 0.000 0.487 111 L N 4.309 125.645 121.223 0.189 0.000 2.275 111 L HA 0.454 4.795 4.340 0.001 0.000 0.288 111 L C -0.233 176.734 176.870 0.162 0.000 1.046 111 L CA -0.337 54.611 54.840 0.179 0.000 0.805 111 L CB 1.075 43.287 42.059 0.255 0.000 1.193 111 L HN 0.600 nan 8.230 nan 0.000 0.426 112 T N 3.972 118.614 114.554 0.147 0.000 2.792 112 T HA 0.463 4.813 4.350 0.001 0.000 0.280 112 T C -0.431 174.411 174.700 0.237 0.000 0.990 112 T CA -0.395 61.825 62.100 0.200 0.000 0.960 112 T CB 1.955 70.940 68.868 0.195 0.000 0.939 112 T HN 0.272 nan 8.240 nan 0.000 0.439 113 V N 2.870 122.927 119.914 0.238 0.000 2.409 113 V HA 0.828 4.949 4.120 0.001 0.000 0.291 113 V C -0.087 176.134 176.094 0.212 0.000 1.020 113 V CA -0.397 62.025 62.300 0.203 0.000 0.848 113 V CB 1.465 33.379 31.823 0.152 0.000 0.990 113 V HN 0.973 nan 8.190 nan 0.000 0.430 114 S N 2.654 118.447 115.700 0.156 0.000 2.587 114 S HA 0.389 4.860 4.470 0.001 0.000 0.269 114 S C 0.463 175.018 174.600 -0.075 0.000 1.154 114 S CA 0.188 58.399 58.200 0.019 0.000 0.824 114 S CB 2.071 65.223 63.200 -0.080 0.000 1.118 114 S HN 0.989 nan 8.310 nan 0.000 0.462 115 S N 1.364 116.978 115.700 -0.143 0.000 2.557 115 S HA 0.555 5.025 4.470 0.001 0.000 0.223 115 S C 0.671 175.138 174.600 -0.221 0.000 0.969 115 S CA 0.200 58.321 58.200 -0.132 0.000 0.927 115 S CB -0.023 63.125 63.200 -0.086 0.000 0.806 115 S HN 1.128 nan 8.310 nan 0.000 0.489 116 A N 2.108 124.666 122.820 -0.438 0.000 2.322 116 A HA 0.683 5.003 4.320 0.001 0.000 0.269 116 A C 0.540 177.819 177.584 -0.509 0.000 1.094 116 A CA -0.367 51.331 52.037 -0.564 0.000 0.807 116 A CB 0.439 18.899 19.000 -0.900 0.000 1.047 116 A HN 0.655 nan 8.150 nan 0.000 0.487 117 S N 0.406 115.986 115.700 -0.200 0.000 2.638 117 S HA 0.571 5.042 4.470 0.001 0.000 0.298 117 S C 0.062 174.833 174.600 0.285 0.000 1.111 117 S CA -0.556 57.676 58.200 0.054 0.000 1.027 117 S CB 0.864 64.097 63.200 0.055 0.000 1.064 117 S HN 0.701 nan 8.310 nan 0.000 0.525 118 T N 2.280 117.076 114.554 0.403 0.000 2.849 118 T HA 0.128 4.479 4.350 0.001 0.000 0.289 118 T C -0.070 174.817 174.700 0.313 0.000 1.010 118 T CA 0.598 62.945 62.100 0.413 0.000 1.161 118 T CB -0.379 68.631 68.868 0.236 0.000 0.989 118 T HN 0.642 nan 8.240 nan 0.000 0.523 119 K N 1.920 122.545 120.400 0.376 0.000 2.513 119 K HA 0.535 4.856 4.320 0.001 0.000 0.251 119 K C 0.141 176.922 176.600 0.300 0.000 0.939 119 K CA -0.731 55.720 56.287 0.272 0.000 0.793 119 K CB 1.576 34.203 32.500 0.212 0.000 1.241 119 K HN 0.703 nan 8.250 nan 0.000 0.431 120 G N 3.635 112.574 108.800 0.232 0.000 2.503 120 G HA2 0.318 4.278 3.960 0.001 0.000 0.257 120 G HA3 0.318 4.278 3.960 0.001 0.000 0.257 120 G C -2.393 172.552 174.900 0.074 0.000 1.214 120 G CA -0.978 44.237 45.100 0.193 0.000 0.839 120 G HN 0.435 nan 8.290 nan 0.000 0.559 121 P HA 0.228 nan 4.420 nan 0.000 0.277 121 P C -0.352 176.894 177.300 -0.089 0.000 1.240 121 P CA -0.391 62.692 63.100 -0.029 0.000 0.798 121 P CB 1.375 32.965 31.700 -0.184 0.000 0.979 122 S N 0.611 116.239 115.700 -0.120 0.000 2.513 122 S HA 0.309 4.779 4.470 0.001 0.000 0.276 122 S C 0.076 174.356 174.600 -0.533 0.000 1.254 122 S CA -0.548 57.433 58.200 -0.364 0.000 1.053 122 S CB 0.451 63.403 63.200 -0.414 0.000 0.958 122 S HN 0.205 nan 8.310 nan 0.000 0.491 123 V N 4.919 124.485 119.914 -0.581 0.000 2.334 123 V HA 0.447 4.568 4.120 0.001 0.000 0.281 123 V C -0.962 174.862 176.094 -0.449 0.000 1.016 123 V CA -0.529 61.527 62.300 -0.406 0.000 0.832 123 V CB 0.065 31.751 31.823 -0.229 0.000 0.999 123 V HN 0.699 nan 8.190 nan 0.000 0.439 124 F N 6.487 126.455 119.950 0.031 0.000 2.450 124 F HA 0.638 5.165 4.527 0.001 0.000 0.332 124 F C -2.004 173.830 175.800 0.056 0.000 1.093 124 F CA -2.965 55.060 58.000 0.041 0.000 1.003 124 F CB 1.616 40.642 39.000 0.044 0.000 1.151 124 F HN 0.278 nan 8.300 nan 0.000 0.474 125 P HA 0.237 nan 4.420 nan 0.000 0.279 125 P C -0.892 176.518 177.300 0.182 0.000 1.239 125 P CA -0.209 63.008 63.100 0.194 0.000 0.789 125 P CB 1.189 32.985 31.700 0.160 0.000 0.933 126 L N 2.179 123.511 121.223 0.181 0.000 2.321 126 L HA 0.444 4.785 4.340 0.001 0.000 0.272 126 L C 0.801 177.736 176.870 0.108 0.000 1.050 126 L CA -0.826 54.096 54.840 0.137 0.000 0.893 126 L CB 0.582 42.728 42.059 0.144 0.000 1.272 126 L HN 0.365 nan 8.230 nan 0.000 0.435 127 A N 5.467 128.339 122.820 0.086 0.000 2.450 127 A HA 0.553 4.874 4.320 0.001 0.000 0.255 127 A C -2.108 175.500 177.584 0.040 0.000 1.096 127 A CA -0.991 51.088 52.037 0.069 0.000 0.778 127 A CB -0.249 18.790 19.000 0.064 0.000 1.031 127 A HN 0.379 nan 8.150 nan 0.000 0.494 128 P HA 0.319 nan 4.420 nan 0.000 0.275 128 P C -0.207 177.099 177.300 0.010 0.000 1.228 128 P CA 0.022 63.123 63.100 0.001 0.000 0.786 128 P CB 1.294 32.980 31.700 -0.023 0.000 0.927 129 S N -0.103 115.600 115.700 0.004 0.000 2.843 129 S HA 0.325 4.796 4.470 0.001 0.000 0.301 129 S C 1.298 175.899 174.600 0.002 0.000 1.206 129 S CA 0.142 58.346 58.200 0.007 0.000 0.875 129 S CB 0.325 63.531 63.200 0.010 0.000 1.248 129 S HN 0.419 nan 8.310 nan 0.000 0.555 130 S N 0.702 116.404 115.700 0.003 0.000 2.356 130 S HA 0.008 4.478 4.470 0.001 0.000 0.223 130 S C 0.494 175.094 174.600 -0.001 0.000 1.032 130 S CA 0.847 59.048 58.200 0.001 0.000 1.005 130 S CB -0.953 62.248 63.200 0.002 0.000 0.867 130 S HN 0.649 nan 8.310 nan 0.000 0.449 131 K N 2.081 122.481 120.400 0.000 0.000 2.451 131 K HA 0.343 4.663 4.320 0.001 0.000 0.280 131 K C 0.747 177.346 176.600 -0.001 0.000 1.020 131 K CA 0.786 57.072 56.287 -0.001 0.000 1.008 131 K CB 0.643 33.143 32.500 -0.000 0.000 0.917 131 K HN 0.439 nan 8.250 nan 0.000 0.478 132 S N 0.818 116.516 115.700 -0.003 0.000 2.872 132 S HA -0.137 4.333 4.470 0.001 0.000 0.270 132 S C -0.366 174.225 174.600 -0.014 0.000 1.345 132 S CA 0.963 59.159 58.200 -0.006 0.000 1.080 132 S CB -1.481 61.716 63.200 -0.003 0.000 1.328 132 S HN 0.622 nan 8.310 nan 0.000 0.692 133 T N 2.207 116.754 114.554 -0.011 0.000 2.855 133 T HA 0.655 5.005 4.350 0.001 0.000 0.281 133 T C -0.584 174.110 174.700 -0.010 0.000 1.007 133 T CA 0.189 62.281 62.100 -0.014 0.000 1.009 133 T CB 1.673 70.534 68.868 -0.010 0.000 0.983 133 T HN 0.499 nan 8.240 nan 0.000 0.455 134 S N 2.179 117.872 115.700 -0.011 0.000 2.652 134 S HA 0.581 5.051 4.470 0.001 0.000 0.252 134 S C 0.723 175.318 174.600 -0.008 0.000 1.219 134 S CA 0.347 58.542 58.200 -0.008 0.000 1.151 134 S CB -0.482 62.715 63.200 -0.006 0.000 1.080 134 S HN 1.282 nan 8.310 nan 0.000 0.481 135 G N 4.196 112.992 108.800 -0.006 0.000 2.561 135 G HA2 -0.297 3.664 3.960 0.001 0.000 0.289 135 G HA3 -0.297 3.664 3.960 0.001 0.000 0.289 135 G C 1.022 175.918 174.900 -0.006 0.000 1.169 135 G CA 0.284 45.381 45.100 -0.005 0.000 0.980 135 G HN 1.586 nan 8.290 nan 0.000 0.550 136 G N -0.118 108.678 108.800 -0.007 0.000 2.598 136 G HA2 0.358 4.318 3.960 0.001 0.000 0.215 136 G HA3 0.358 4.318 3.960 0.001 0.000 0.215 136 G C 0.774 175.667 174.900 -0.013 0.000 1.131 136 G CA 1.930 47.026 45.100 -0.007 0.000 0.785 136 G HN 1.052 nan 8.290 nan 0.000 0.539 137 T N 0.531 115.075 114.554 -0.017 0.000 2.902 137 T HA 0.664 5.015 4.350 0.001 0.000 0.283 137 T C -0.146 174.533 174.700 -0.036 0.000 1.009 137 T CA -0.129 61.953 62.100 -0.029 0.000 1.051 137 T CB 1.971 70.823 68.868 -0.027 0.000 0.999 137 T HN 0.270 nan 8.240 nan 0.000 0.474 138 A N 1.501 124.286 122.820 -0.058 0.000 2.374 138 A HA 0.891 5.211 4.320 0.001 0.000 0.317 138 A C -0.546 176.975 177.584 -0.105 0.000 1.094 138 A CA -0.935 51.060 52.037 -0.069 0.000 0.765 138 A CB 1.203 20.160 19.000 -0.072 0.000 1.268 138 A HN 1.054 nan 8.150 nan 0.000 0.438 139 A N 1.167 123.934 122.820 -0.088 0.000 2.331 139 A HA 0.766 5.087 4.320 0.001 0.000 0.320 139 A C -0.631 176.888 177.584 -0.108 0.000 1.138 139 A CA -0.425 51.551 52.037 -0.101 0.000 0.790 139 A CB 0.488 19.465 19.000 -0.039 0.000 1.206 139 A HN 1.972 nan 8.150 nan 0.000 0.470 140 L N 0.043 121.160 121.223 -0.176 0.000 2.359 140 L HA 1.103 5.444 4.340 0.001 0.000 0.256 140 L C 0.020 176.833 176.870 -0.095 0.000 1.026 140 L CA -0.087 54.676 54.840 -0.129 0.000 0.828 140 L CB 1.658 43.602 42.059 -0.193 0.000 1.406 140 L HN 1.253 nan 8.230 nan 0.000 0.413 141 G N -1.218 107.656 108.800 0.123 0.000 2.490 141 G HA2 0.542 4.503 3.960 0.001 0.000 0.308 141 G HA3 0.542 4.503 3.960 0.001 0.000 0.308 141 G C -2.022 173.167 174.900 0.482 0.000 1.286 141 G CA -0.380 44.951 45.100 0.386 0.000 0.825 141 G HN 0.807 nan 8.290 nan 0.000 0.479 142 c N -0.335 118.531 118.600 0.443 0.000 2.482 142 c HA 0.698 5.268 4.570 0.001 0.000 0.317 142 c C -0.469 173.745 174.090 0.207 0.000 1.197 142 c CA -0.573 55.898 56.329 0.237 0.000 1.432 142 c CB 0.745 43.280 42.510 0.042 0.000 2.062 142 c HN 0.761 nan 8.230 nan 0.000 0.471 143 L N 4.935 126.277 121.223 0.199 0.000 2.257 143 L HA 0.632 4.973 4.340 0.001 0.000 0.290 143 L C -0.491 176.477 176.870 0.162 0.000 1.044 143 L CA 0.245 55.214 54.840 0.214 0.000 0.810 143 L CB 1.012 43.236 42.059 0.275 0.000 1.193 143 L HN 0.512 nan 8.230 nan 0.000 0.425 144 V N 6.071 126.070 119.914 0.142 0.000 2.277 144 V HA 0.432 4.553 4.120 0.001 0.000 0.269 144 V C 0.160 176.378 176.094 0.207 0.000 1.036 144 V CA -0.635 61.711 62.300 0.078 0.000 0.821 144 V CB 0.563 32.383 31.823 -0.006 0.000 1.052 144 V HN 0.717 nan 8.190 nan 0.000 0.462 145 K N 2.739 123.248 120.400 0.182 0.000 2.259 145 K HA 0.437 4.758 4.320 0.001 0.000 0.252 145 K C -0.811 175.926 176.600 0.227 0.000 0.936 145 K CA -0.555 55.880 56.287 0.246 0.000 0.810 145 K CB 1.175 33.865 32.500 0.317 0.000 1.143 145 K HN 0.634 nan 8.250 nan 0.000 0.427 146 D N 2.116 122.631 120.400 0.192 0.000 2.872 146 D HA -0.209 4.432 4.640 0.001 0.000 0.248 146 D C -1.299 175.107 176.300 0.178 0.000 1.104 146 D CA 1.138 55.214 54.000 0.127 0.000 0.784 146 D CB -1.412 39.458 40.800 0.117 0.000 1.036 146 D HN 0.492 nan 8.370 nan 0.000 0.426 147 Y N -1.324 119.018 120.300 0.071 0.000 2.536 147 Y HA 0.800 5.350 4.550 0.001 0.000 0.347 147 Y C -1.217 174.834 175.900 0.252 0.000 1.000 147 Y CA -1.781 56.341 58.100 0.036 0.000 1.051 147 Y CB 1.646 39.959 38.460 -0.246 0.000 1.259 147 Y HN -0.021 nan 8.280 nan 0.000 0.468 148 F N 4.731 124.815 119.950 0.223 0.000 2.615 148 F HA 0.731 5.259 4.527 0.001 0.000 0.312 148 F C -2.992 173.063 175.800 0.425 0.000 1.119 148 F CA -2.176 55.999 58.000 0.291 0.000 0.979 148 F CB 2.523 41.619 39.000 0.160 0.000 1.266 148 F HN 0.450 nan 8.300 nan 0.000 0.444 149 P HA 0.226 nan 4.420 nan 0.000 0.321 149 P C -1.034 176.279 177.300 0.022 0.000 1.304 149 P CA -0.257 62.445 63.100 -0.662 0.000 0.759 149 P CB 1.023 32.193 31.700 -0.884 0.000 1.385 150 E N 0.151 120.228 120.200 -0.206 0.000 2.390 150 E HA 0.256 4.607 4.350 0.001 0.000 0.261 150 E C -1.823 174.770 176.600 -0.012 0.000 1.076 150 E CA -0.923 55.416 56.400 -0.102 0.000 0.905 150 E CB -0.094 29.399 29.700 -0.345 0.000 0.984 150 E HN 0.392 nan 8.360 nan 0.000 0.427 151 P HA 0.308 nan 4.420 nan 0.000 0.292 151 P C -0.853 176.521 177.300 0.124 0.000 1.308 151 P CA -0.665 62.477 63.100 0.069 0.000 0.933 151 P CB 1.537 33.242 31.700 0.008 0.000 1.217 152 V N 0.492 120.395 119.914 -0.019 0.000 2.966 152 V HA 0.597 4.717 4.120 0.001 0.000 0.317 152 V C -0.422 175.616 176.094 -0.094 0.000 1.070 152 V CA -0.179 62.020 62.300 -0.169 0.000 1.008 152 V CB 1.889 33.339 31.823 -0.622 0.000 1.070 152 V HN 0.674 nan 8.190 nan 0.000 0.457 153 T N 3.119 117.613 114.554 -0.101 0.000 2.879 153 T HA 0.596 4.947 4.350 0.001 0.000 0.290 153 T C -1.170 173.467 174.700 -0.105 0.000 0.993 153 T CA -0.270 61.785 62.100 -0.076 0.000 0.975 153 T CB 1.468 70.302 68.868 -0.056 0.000 0.981 153 T HN 0.471 nan 8.240 nan 0.000 0.439 154 V N 3.536 123.396 119.914 -0.091 0.000 2.531 154 V HA 0.759 4.879 4.120 0.001 0.000 0.301 154 V C -0.029 175.995 176.094 -0.117 0.000 1.034 154 V CA -0.807 61.406 62.300 -0.145 0.000 0.865 154 V CB 1.723 33.463 31.823 -0.137 0.000 0.995 154 V HN 1.032 nan 8.190 nan 0.000 0.424 155 S N 2.849 118.438 115.700 -0.185 0.000 2.634 155 S HA 0.815 5.285 4.470 0.001 0.000 0.296 155 S C -1.607 172.852 174.600 -0.235 0.000 1.104 155 S CA -0.794 57.350 58.200 -0.095 0.000 0.920 155 S CB 1.828 65.005 63.200 -0.038 0.000 1.111 155 S HN 0.529 nan 8.310 nan 0.000 0.493 156 W N 1.007 122.315 121.300 0.013 0.000 2.532 156 W HA 0.527 5.187 4.660 0.001 0.000 0.321 156 W C -0.273 176.266 176.519 0.034 0.000 1.037 156 W CA -0.208 57.161 57.345 0.040 0.000 1.220 156 W CB 0.903 30.401 29.460 0.062 0.000 1.361 156 W HN 0.837 nan 8.180 nan 0.000 0.468 157 N N 2.181 121.021 118.700 0.232 0.000 2.696 157 N HA -0.230 4.510 4.740 0.001 0.000 0.256 157 N C 0.146 175.693 175.510 0.062 0.000 1.031 157 N CA 1.494 54.618 53.050 0.123 0.000 0.730 157 N CB -1.745 36.813 38.487 0.118 0.000 0.894 157 N HN 0.530 nan 8.380 nan 0.000 0.544 158 S N -2.123 113.592 115.700 0.025 0.000 3.477 158 S HA -0.161 4.310 4.470 0.001 0.000 0.357 158 S C 1.370 175.981 174.600 0.018 0.000 1.083 158 S CA 1.978 60.181 58.200 0.005 0.000 1.042 158 S CB -1.504 61.695 63.200 -0.002 0.000 0.911 158 S HN 1.713 nan 8.310 nan 0.000 0.490 159 G N -0.755 108.071 108.800 0.043 0.000 2.157 159 G HA2 -0.156 3.804 3.960 0.001 0.000 0.248 159 G HA3 -0.156 3.804 3.960 0.001 0.000 0.248 159 G C 0.833 175.766 174.900 0.054 0.000 0.979 159 G CA 0.890 46.020 45.100 0.049 0.000 0.650 159 G HN 1.597 nan 8.290 nan 0.000 0.529 160 A N -1.050 121.807 122.820 0.060 0.000 1.968 160 A HA 0.534 4.854 4.320 0.001 0.000 0.217 160 A C 1.228 178.849 177.584 0.061 0.000 1.169 160 A CA 1.643 53.709 52.037 0.048 0.000 0.638 160 A CB 0.054 19.074 19.000 0.034 0.000 0.812 160 A HN 1.249 nan 8.150 nan 0.000 0.446 161 L N -0.260 121.028 121.223 0.108 0.000 2.282 161 L HA 0.540 4.881 4.340 0.001 0.000 0.288 161 L C 0.526 177.451 176.870 0.091 0.000 1.033 161 L CA 0.662 55.566 54.840 0.107 0.000 0.807 161 L CB 1.642 43.803 42.059 0.172 0.000 1.209 161 L HN 0.208 nan 8.230 nan 0.000 0.423 162 T N 0.281 114.852 114.554 0.027 0.000 3.408 162 T HA 0.139 4.490 4.350 0.001 0.000 0.273 162 T C 0.453 175.117 174.700 -0.061 0.000 0.983 162 T CA -0.041 62.059 62.100 -0.001 0.000 1.087 162 T CB 0.118 68.986 68.868 0.000 0.000 1.170 162 T HN 0.463 nan 8.240 nan 0.000 0.456 163 S N 0.934 116.596 115.700 -0.062 0.000 2.552 163 S HA 0.408 4.878 4.470 0.001 0.000 0.289 163 S C 1.484 175.996 174.600 -0.146 0.000 1.304 163 S CA 0.915 59.059 58.200 -0.093 0.000 1.063 163 S CB 0.284 63.449 63.200 -0.060 0.000 0.848 163 S HN 0.907 nan 8.310 nan 0.000 0.499 164 G N 1.932 110.608 108.800 -0.207 0.000 2.199 164 G HA2 -0.246 3.714 3.960 0.001 0.000 0.254 164 G HA3 -0.246 3.714 3.960 0.001 0.000 0.254 164 G C 0.126 174.795 174.900 -0.385 0.000 0.982 164 G CA 0.025 44.971 45.100 -0.256 0.000 0.632 164 G HN 0.740 nan 8.290 nan 0.000 0.529 165 V N 1.420 121.107 119.914 -0.379 0.000 2.470 165 V HA 0.497 4.617 4.120 0.001 0.000 0.276 165 V C 0.295 176.101 176.094 -0.481 0.000 1.040 165 V CA -0.082 62.019 62.300 -0.331 0.000 1.008 165 V CB 0.874 32.621 31.823 -0.125 0.000 0.990 165 V HN 0.417 nan 8.190 nan 0.000 0.477 166 H N 1.775 120.753 119.070 -0.154 0.000 2.646 166 H HA 0.471 5.027 4.556 0.001 0.000 0.328 166 H C -0.021 175.112 175.328 -0.326 0.000 0.998 166 H CA -0.283 55.584 56.048 -0.303 0.000 1.225 166 H CB 1.728 31.206 29.762 -0.473 0.000 1.457 166 H HN 0.608 nan 8.280 nan 0.000 0.505 167 T N 4.729 119.196 114.554 -0.145 0.000 2.788 167 T HA 0.341 4.692 4.350 0.001 0.000 0.296 167 T C -0.514 174.130 174.700 -0.093 0.000 1.009 167 T CA -0.624 61.452 62.100 -0.040 0.000 0.949 167 T CB -0.191 68.718 68.868 0.068 0.000 0.946 167 T HN 0.270 nan 8.240 nan 0.000 0.453 168 F N 5.464 125.492 119.950 0.129 0.000 2.418 168 F HA 0.396 4.923 4.527 0.001 0.000 0.341 168 F C -1.454 174.404 175.800 0.097 0.000 1.120 168 F CA -2.026 56.035 58.000 0.102 0.000 1.232 168 F CB 0.117 39.172 39.000 0.091 0.000 1.175 168 F HN 0.421 nan 8.300 nan 0.000 0.569 169 P HA 0.079 nan 4.420 nan 0.000 0.267 169 P C -0.940 176.481 177.300 0.201 0.000 1.200 169 P CA -0.200 63.011 63.100 0.184 0.000 0.772 169 P CB 0.402 32.193 31.700 0.152 0.000 0.855 170 A N 2.634 125.556 122.820 0.171 0.000 2.425 170 A HA 0.429 4.750 4.320 0.001 0.000 0.249 170 A C 0.145 177.854 177.584 0.209 0.000 1.084 170 A CA -0.273 51.884 52.037 0.200 0.000 0.781 170 A CB -0.197 18.895 19.000 0.153 0.000 1.019 170 A HN 0.452 nan 8.150 nan 0.000 0.490 171 V N 1.461 121.500 119.914 0.208 0.000 2.483 171 V HA 0.627 4.748 4.120 0.001 0.000 0.295 171 V C -0.146 176.051 176.094 0.171 0.000 1.035 171 V CA -1.077 61.328 62.300 0.176 0.000 0.896 171 V CB 1.151 33.032 31.823 0.097 0.000 0.986 171 V HN 0.847 nan 8.190 nan 0.000 0.447 172 L N 4.921 126.217 121.223 0.123 0.000 2.369 172 L HA 0.389 4.729 4.340 0.001 0.000 0.279 172 L C 0.492 177.285 176.870 -0.128 0.000 1.108 172 L CA 0.618 55.369 54.840 -0.149 0.000 0.852 172 L CB 0.253 42.231 42.059 -0.136 0.000 1.169 172 L HN 0.891 nan 8.230 nan 0.000 0.452 173 Q N 2.218 121.915 119.800 -0.172 0.000 2.396 173 Q HA 0.158 4.499 4.340 0.001 0.000 0.221 173 Q C 1.254 177.176 176.000 -0.130 0.000 1.025 173 Q CA 0.360 56.096 55.803 -0.112 0.000 0.946 173 Q CB 0.746 29.431 28.738 -0.089 0.000 1.224 173 Q HN 0.848 nan 8.270 nan 0.000 0.539 174 S N -0.757 114.887 115.700 -0.094 0.000 2.453 174 S HA -0.143 4.328 4.470 0.001 0.000 0.231 174 S C 1.810 176.346 174.600 -0.106 0.000 1.005 174 S CA 1.111 59.253 58.200 -0.097 0.000 0.949 174 S CB -0.268 62.891 63.200 -0.070 0.000 0.774 174 S HN 0.653 nan 8.310 nan 0.000 0.510 175 S N 0.669 116.309 115.700 -0.099 0.000 2.515 175 S HA 0.349 4.819 4.470 0.001 0.000 0.231 175 S C 1.716 176.233 174.600 -0.138 0.000 0.987 175 S CA 0.738 58.880 58.200 -0.097 0.000 0.936 175 S CB -0.724 62.434 63.200 -0.070 0.000 0.766 175 S HN 1.469 nan 8.310 nan 0.000 0.528 176 G N 0.204 108.894 108.800 -0.183 0.000 2.201 176 G HA2 -0.169 3.792 3.960 0.001 0.000 0.212 176 G HA3 -0.169 3.792 3.960 0.001 0.000 0.212 176 G C -0.124 174.591 174.900 -0.310 0.000 0.994 176 G CA 0.010 44.960 45.100 -0.249 0.000 0.644 176 G HN 0.515 nan 8.290 nan 0.000 0.508 177 L N 0.071 121.143 121.223 -0.252 0.000 2.352 177 L HA 0.752 5.093 4.340 0.001 0.000 0.269 177 L C 0.516 177.155 176.870 -0.386 0.000 1.034 177 L CA -1.603 53.103 54.840 -0.223 0.000 0.806 177 L CB 0.788 42.802 42.059 -0.075 0.000 1.244 177 L HN 0.060 nan 8.230 nan 0.000 0.447 178 Y N -0.190 119.906 120.300 -0.340 0.000 2.374 178 Y HA 0.541 5.092 4.550 0.001 0.000 0.322 178 Y C 0.525 176.139 175.900 -0.476 0.000 1.275 178 Y CA -0.138 57.650 58.100 -0.520 0.000 1.307 178 Y CB 1.739 39.675 38.460 -0.873 0.000 1.282 178 Y HN 0.472 nan 8.280 nan 0.000 0.509 179 S N 1.280 116.992 115.700 0.020 0.000 2.537 179 S HA 0.792 5.263 4.470 0.001 0.000 0.271 179 S C -1.947 172.809 174.600 0.260 0.000 1.148 179 S CA -0.650 57.669 58.200 0.198 0.000 0.868 179 S CB 0.654 63.933 63.200 0.131 0.000 1.115 179 S HN 0.589 nan 8.310 nan 0.000 0.461 180 L N 0.430 121.837 121.223 0.306 0.000 2.720 180 L HA 0.915 5.256 4.340 0.001 0.000 0.261 180 L C -0.814 176.201 176.870 0.242 0.000 1.046 180 L CA -0.548 54.450 54.840 0.265 0.000 0.886 180 L CB 1.348 43.583 42.059 0.293 0.000 1.493 180 L HN 0.414 nan 8.230 nan 0.000 0.407 181 S N -0.030 115.840 115.700 0.285 0.000 2.513 181 S HA 0.799 5.270 4.470 0.001 0.000 0.299 181 S C -0.944 173.910 174.600 0.423 0.000 1.087 181 S CA -0.531 57.856 58.200 0.312 0.000 1.012 181 S CB 1.665 65.018 63.200 0.255 0.000 1.044 181 S HN 0.865 nan 8.310 nan 0.000 0.485 182 S N 2.074 117.990 115.700 0.361 0.000 2.473 182 S HA 0.804 5.275 4.470 0.001 0.000 0.307 182 S C -1.166 173.728 174.600 0.491 0.000 1.094 182 S CA -0.438 58.004 58.200 0.404 0.000 1.070 182 S CB 0.703 64.123 63.200 0.366 0.000 1.019 182 S HN 0.476 nan 8.310 nan 0.000 0.480 183 V N 4.612 124.734 119.914 0.348 0.000 2.808 183 V HA 0.726 4.847 4.120 0.001 0.000 0.308 183 V C -0.855 175.181 176.094 -0.096 0.000 1.099 183 V CA -0.616 61.788 62.300 0.173 0.000 0.920 183 V CB 2.038 34.038 31.823 0.296 0.000 1.014 183 V HN 0.728 nan 8.190 nan 0.000 0.425 184 V N 4.441 124.144 119.914 -0.352 0.000 2.760 184 V HA 0.795 4.916 4.120 0.001 0.000 0.309 184 V C -0.177 175.710 176.094 -0.345 0.000 1.077 184 V CA -0.068 61.952 62.300 -0.467 0.000 0.910 184 V CB 2.762 34.060 31.823 -0.874 0.000 1.008 184 V HN 1.057 nan 8.190 nan 0.000 0.424 185 T N 4.057 118.471 114.554 -0.235 0.000 2.795 185 T HA 0.799 5.149 4.350 0.001 0.000 0.282 185 T C -0.384 174.201 174.700 -0.193 0.000 0.980 185 T CA -0.289 61.707 62.100 -0.173 0.000 1.012 185 T CB 1.279 70.103 68.868 -0.074 0.000 0.936 185 T HN 1.426 nan 8.240 nan 0.000 0.457 186 V N -0.646 119.152 119.914 -0.194 0.000 3.102 186 V HA 0.814 4.934 4.120 0.001 0.000 0.312 186 V C -3.164 172.883 176.094 -0.079 0.000 1.135 186 V CA -3.397 58.815 62.300 -0.146 0.000 1.022 186 V CB 1.447 33.132 31.823 -0.230 0.000 1.056 186 V HN 0.614 nan 8.190 nan 0.000 0.436 187 P HA 0.277 nan 4.420 nan 0.000 0.268 187 P C 0.685 177.981 177.300 -0.006 0.000 1.205 187 P CA 0.249 63.342 63.100 -0.012 0.000 0.771 187 P CB 0.889 32.593 31.700 0.008 0.000 0.858 188 S N 1.151 116.846 115.700 -0.008 0.000 2.402 188 S HA -0.143 4.328 4.470 0.001 0.000 0.229 188 S C 1.853 176.463 174.600 0.017 0.000 1.021 188 S CA 1.727 59.926 58.200 -0.002 0.000 0.974 188 S CB -0.751 62.447 63.200 -0.004 0.000 0.800 188 S HN 0.662 nan 8.310 nan 0.000 0.484 189 S N 2.371 118.082 115.700 0.019 0.000 2.383 189 S HA -0.091 4.379 4.470 0.001 0.000 0.227 189 S C 1.850 176.474 174.600 0.040 0.000 1.026 189 S CA 1.135 59.350 58.200 0.025 0.000 0.981 189 S CB -0.703 62.507 63.200 0.018 0.000 0.818 189 S HN 0.601 nan 8.310 nan 0.000 0.472 190 S N 0.999 116.733 115.700 0.056 0.000 2.607 190 S HA 0.199 4.670 4.470 0.001 0.000 0.224 190 S C 1.461 176.151 174.600 0.150 0.000 0.969 190 S CA 0.088 58.342 58.200 0.088 0.000 0.927 190 S CB -0.477 62.787 63.200 0.107 0.000 0.772 190 S HN 0.312 nan 8.310 nan 0.000 0.533 191 L N 1.976 123.275 121.223 0.126 0.000 2.217 191 L HA 0.246 4.587 4.340 0.001 0.000 0.211 191 L C 2.305 179.250 176.870 0.125 0.000 1.107 191 L CA 1.505 56.439 54.840 0.156 0.000 0.783 191 L CB -0.952 41.152 42.059 0.076 0.000 0.919 191 L HN 0.455 nan 8.230 nan 0.000 0.442 192 G N -2.128 106.718 108.800 0.077 0.000 2.411 192 G HA2 -0.165 3.796 3.960 0.001 0.000 0.213 192 G HA3 -0.165 3.796 3.960 0.001 0.000 0.213 192 G C 1.530 176.452 174.900 0.037 0.000 1.166 192 G CA 0.933 46.064 45.100 0.052 0.000 0.802 192 G HN 0.447 nan 8.290 nan 0.000 0.533 193 T N -1.706 112.866 114.554 0.030 0.000 2.735 193 T HA 0.094 4.444 4.350 0.001 0.000 0.256 193 T C 1.304 175.985 174.700 -0.032 0.000 1.042 193 T CA 0.474 62.576 62.100 0.003 0.000 1.147 193 T CB -0.148 68.721 68.868 0.002 0.000 0.865 193 T HN 0.071 nan 8.240 nan 0.000 0.421 194 Q N 2.069 121.838 119.800 -0.052 0.000 2.314 194 Q HA 0.326 4.667 4.340 0.001 0.000 0.258 194 Q C -0.318 175.473 176.000 -0.347 0.000 0.954 194 Q CA 0.235 55.902 55.803 -0.227 0.000 0.890 194 Q CB 1.395 29.948 28.738 -0.308 0.000 1.210 194 Q HN 0.513 nan 8.270 nan 0.000 0.410 195 T N 2.512 116.824 114.554 -0.403 0.000 2.829 195 T HA 0.529 4.879 4.350 0.001 0.000 0.282 195 T C -1.284 173.155 174.700 -0.435 0.000 0.990 195 T CA -0.329 61.607 62.100 -0.272 0.000 1.028 195 T CB 0.229 69.037 68.868 -0.099 0.000 0.951 195 T HN 0.334 nan 8.240 nan 0.000 0.460 196 Y N 4.400 124.769 120.300 0.115 0.000 2.326 196 Y HA 0.606 5.157 4.550 0.001 0.000 0.331 196 Y C 0.020 176.089 175.900 0.281 0.000 0.962 196 Y CA -0.999 57.229 58.100 0.212 0.000 1.167 196 Y CB 1.187 39.752 38.460 0.175 0.000 1.148 196 Y HN 0.514 nan 8.280 nan 0.000 0.463 197 I N 3.884 124.687 120.570 0.388 0.000 2.466 197 I HA 0.400 4.570 4.170 0.001 0.000 0.289 197 I C -0.456 175.641 176.117 -0.032 0.000 1.026 197 I CA -0.916 60.486 61.300 0.169 0.000 1.078 197 I CB 1.333 39.366 38.000 0.055 0.000 1.249 197 I HN 0.651 nan 8.210 nan 0.000 0.429 198 c N 4.205 122.522 118.600 -0.472 0.000 2.388 198 c HA 0.541 5.112 4.570 0.001 0.000 0.362 198 c C -0.235 173.557 174.090 -0.497 0.000 1.266 198 c CA -0.676 55.040 56.329 -1.022 0.000 2.028 198 c CB 0.306 41.863 42.510 -1.587 0.000 2.440 198 c HN 0.723 nan 8.230 nan 0.000 0.547 199 N N 3.325 121.766 118.700 -0.433 0.000 2.546 199 N HA 0.349 5.090 4.740 0.001 0.000 0.238 199 N C -0.954 174.415 175.510 -0.236 0.000 0.984 199 N CA -0.200 52.700 53.050 -0.250 0.000 0.935 199 N CB 1.740 40.129 38.487 -0.164 0.000 1.122 199 N HN 0.657 nan 8.380 nan 0.000 0.510 200 V N 2.553 122.341 119.914 -0.210 0.000 2.364 200 V HA 0.276 4.396 4.120 0.001 0.000 0.272 200 V C 0.253 176.267 176.094 -0.134 0.000 1.036 200 V CA -0.713 61.474 62.300 -0.187 0.000 0.880 200 V CB 0.698 32.401 31.823 -0.201 0.000 0.991 200 V HN 0.575 nan 8.190 nan 0.000 0.460 201 N N 2.242 120.874 118.700 -0.113 0.000 2.399 201 N HA 0.366 5.107 4.740 0.001 0.000 0.280 201 N C -0.896 174.599 175.510 -0.024 0.000 1.008 201 N CA -0.575 52.435 53.050 -0.067 0.000 0.894 201 N CB 0.899 39.347 38.487 -0.065 0.000 1.273 201 N HN 0.843 nan 8.380 nan 0.000 0.486 202 H N 3.875 122.868 119.070 -0.129 0.000 2.645 202 H HA 0.192 4.749 4.556 0.001 0.000 0.257 202 H C 0.282 175.569 175.328 -0.069 0.000 1.269 202 H CA -0.391 55.583 56.048 -0.123 0.000 1.409 202 H CB 0.687 30.363 29.762 -0.143 0.000 1.434 202 H HN 0.599 nan 8.280 nan 0.000 0.505 203 K N 2.589 122.854 120.400 -0.225 0.000 2.063 203 K HA -0.097 4.223 4.320 0.001 0.000 0.208 203 K C -0.950 175.475 176.600 -0.291 0.000 1.048 203 K CA 1.227 57.390 56.287 -0.207 0.000 0.928 203 K CB -0.641 31.781 32.500 -0.131 0.000 0.713 203 K HN 0.472 nan 8.250 nan 0.000 0.442 204 P HA -0.163 nan 4.420 nan 0.000 0.217 204 P C 1.075 178.221 177.300 -0.258 0.000 1.148 204 P CA 1.549 64.427 63.100 -0.370 0.000 0.828 204 P CB 0.053 31.478 31.700 -0.458 0.000 0.783 205 S N -3.181 112.335 115.700 -0.307 0.000 2.554 205 S HA 0.178 4.649 4.470 0.001 0.000 0.226 205 S C 0.995 175.575 174.600 -0.032 0.000 0.980 205 S CA 0.130 58.297 58.200 -0.056 0.000 0.939 205 S CB -0.941 62.338 63.200 0.131 0.000 0.832 205 S HN -0.001 nan 8.310 nan 0.000 0.486 206 N N 1.637 120.292 118.700 -0.076 0.000 2.765 206 N HA -0.183 4.558 4.740 0.001 0.000 0.248 206 N C 0.016 175.513 175.510 -0.022 0.000 1.063 206 N CA 1.491 54.514 53.050 -0.046 0.000 0.862 206 N CB -2.038 36.432 38.487 -0.029 0.000 1.145 206 N HN 0.880 nan 8.380 nan 0.000 0.581 207 T N -1.941 112.613 114.554 -0.000 0.000 2.913 207 T HA 0.479 4.830 4.350 0.001 0.000 0.287 207 T C -0.120 174.576 174.700 -0.006 0.000 1.008 207 T CA -0.453 61.653 62.100 0.011 0.000 1.067 207 T CB 2.075 70.968 68.868 0.041 0.000 0.996 207 T HN 0.338 nan 8.240 nan 0.000 0.513 208 K N 1.382 121.767 120.400 -0.025 0.000 2.575 208 K HA 0.441 4.762 4.320 0.001 0.000 0.255 208 K C -1.872 174.694 176.600 -0.057 0.000 0.953 208 K CA -0.806 55.454 56.287 -0.045 0.000 0.840 208 K CB 2.142 34.615 32.500 -0.046 0.000 1.303 208 K HN 0.838 nan 8.250 nan 0.000 0.438 209 V N 0.634 120.500 119.914 -0.080 0.000 2.735 209 V HA 0.651 4.771 4.120 0.001 0.000 0.310 209 V C -1.400 174.633 176.094 -0.102 0.000 1.061 209 V CA -0.541 61.708 62.300 -0.085 0.000 0.913 209 V CB 1.898 33.664 31.823 -0.095 0.000 1.005 209 V HN 0.715 nan 8.190 nan 0.000 0.428 210 D N 3.407 123.756 120.400 -0.085 0.000 2.349 210 D HA 0.553 5.194 4.640 0.001 0.000 0.232 210 D C -0.590 175.665 176.300 -0.075 0.000 1.071 210 D CA 0.013 53.959 54.000 -0.091 0.000 0.832 210 D CB 1.750 42.511 40.800 -0.066 0.000 1.086 210 D HN 0.670 nan 8.370 nan 0.000 0.504 211 K N 1.358 121.701 120.400 -0.095 0.000 2.235 211 K HA 0.353 4.673 4.320 0.001 0.000 0.266 211 K C -0.424 176.173 176.600 -0.004 0.000 0.980 211 K CA -0.722 55.535 56.287 -0.050 0.000 0.849 211 K CB 1.231 33.695 32.500 -0.061 0.000 1.098 211 K HN 0.168 nan 8.250 nan 0.000 0.445 212 R N 3.410 123.934 120.500 0.041 0.000 2.254 212 R HA 0.342 4.683 4.340 0.001 0.000 0.318 212 R C -1.050 175.331 176.300 0.134 0.000 1.031 212 R CA -0.530 55.625 56.100 0.091 0.000 0.905 212 R CB 0.621 30.964 30.300 0.071 0.000 1.050 212 R HN 0.362 nan 8.270 nan 0.000 0.456 213 V N 4.884 124.927 119.914 0.214 0.000 2.435 213 V HA 0.423 4.544 4.120 0.001 0.000 0.290 213 V C -0.281 175.936 176.094 0.204 0.000 1.030 213 V CA -0.509 61.926 62.300 0.226 0.000 0.881 213 V CB 1.288 33.303 31.823 0.319 0.000 0.983 213 V HN 0.963 nan 8.190 nan 0.000 0.445 214 E N 3.893 124.180 120.200 0.146 0.000 2.401 214 E HA 0.592 4.943 4.350 0.001 0.000 0.280 214 E C -3.149 173.503 176.600 0.087 0.000 1.039 214 E CA -1.871 54.603 56.400 0.123 0.000 0.814 214 E CB 1.524 31.289 29.700 0.107 0.000 1.275 214 E HN 0.386 nan 8.360 nan 0.000 0.448 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.131 63.100 0.051 0.000 0.800 215 P CB 0.000 31.727 31.700 0.045 0.000 0.726