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 3i56_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.871 175.800 0.118 0.000 0.967 10 F CA 0.000 58.076 58.000 0.127 0.000 1.383 10 F CB 0.000 39.074 39.000 0.123 0.000 1.145 11 H N 1.741 120.179 119.070 -1.054 0.000 2.387 11 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 11 H C 1.589 176.724 175.328 -0.322 0.000 1.090 11 H CA 1.965 57.580 56.048 -0.722 0.000 1.332 11 H CB -0.810 28.368 29.762 -0.974 0.000 1.386 11 H HN 0.718 nan 8.280 nan 0.000 0.516 12 E N 0.141 119.787 120.200 -0.923 0.000 2.110 12 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 12 E C 1.067 177.516 176.600 -0.252 0.000 0.988 12 E CA 0.793 56.853 56.400 -0.565 0.000 0.804 12 E CB 0.183 29.560 29.700 -0.539 0.000 0.745 12 E HN 0.275 nan 8.360 nan 0.000 0.458 13 M N -0.049 119.449 119.600 -0.171 0.000 2.493 13 M HA 0.145 4.625 4.480 -0.000 0.000 0.244 13 M C 0.882 177.185 176.300 0.005 0.000 1.182 13 M CA 0.381 55.652 55.300 -0.048 0.000 0.981 13 M CB 0.484 33.086 32.600 0.002 0.000 1.551 13 M HN -0.007 nan 8.290 nan 0.000 0.476 14 R N 0.459 120.921 120.500 -0.065 0.000 2.568 14 R HA 0.148 4.488 4.340 -0.000 0.000 0.254 14 R C 0.027 176.246 176.300 -0.134 0.000 0.925 14 R CA 0.149 56.204 56.100 -0.074 0.000 1.025 14 R CB 0.738 31.026 30.300 -0.019 0.000 1.428 14 R HN 0.544 nan 8.270 nan 0.000 0.573 15 E N 3.161 123.278 120.200 -0.138 0.000 2.299 15 E HA 0.224 4.574 4.350 -0.000 0.000 0.272 15 E C -2.377 174.075 176.600 -0.247 0.000 1.043 15 E CA -2.014 54.297 56.400 -0.148 0.000 0.895 15 E CB 0.329 29.976 29.700 -0.089 0.000 1.011 15 E HN -0.165 nan 8.360 nan 0.000 0.432 16 P HA -0.068 nan 4.420 nan 0.000 0.267 16 P C -0.769 176.003 177.300 -0.880 0.000 1.201 16 P CA 0.264 62.941 63.100 -0.706 0.000 0.775 16 P CB 0.428 31.536 31.700 -0.988 0.000 0.854 17 R N 1.186 121.346 120.500 -0.567 0.000 2.817 17 R HA 0.654 4.994 4.340 -0.000 0.000 0.268 17 R C -1.111 175.128 176.300 -0.101 0.000 1.027 17 R CA -1.047 54.906 56.100 -0.244 0.000 0.928 17 R CB 0.901 31.152 30.300 -0.082 0.000 1.228 17 R HN 0.177 nan 8.270 nan 0.000 0.469 18 I N 1.891 122.512 120.570 0.086 0.000 2.371 18 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 18 I C 1.171 177.322 176.117 0.057 0.000 1.028 18 I CA -0.259 61.111 61.300 0.117 0.000 1.345 18 I CB 1.491 39.607 38.000 0.194 0.000 1.407 18 I HN 0.760 nan 8.210 nan 0.000 0.501 19 E N 6.155 126.371 120.200 0.026 0.000 2.030 19 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 19 E C 0.063 176.687 176.600 0.040 0.000 0.974 19 E CA 1.021 57.438 56.400 0.029 0.000 0.807 19 E CB 0.492 30.190 29.700 -0.005 0.000 0.771 19 E HN 0.665 nan 8.360 nan 0.000 0.451 20 K N -1.019 119.397 120.400 0.026 0.000 2.557 20 K HA 0.410 4.730 4.320 -0.000 0.000 0.261 20 K C -1.248 175.342 176.600 -0.018 0.000 0.932 20 K CA -0.626 55.665 56.287 0.006 0.000 0.829 20 K CB 2.011 34.511 32.500 -0.000 0.000 1.358 20 K HN -0.220 nan 8.250 nan 0.000 0.430 21 V N 2.501 122.388 119.914 -0.044 0.000 2.293 21 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 21 V C -0.503 175.490 176.094 -0.167 0.000 1.021 21 V CA -0.808 61.441 62.300 -0.085 0.000 0.815 21 V CB 1.264 33.065 31.823 -0.035 0.000 1.025 21 V HN 0.580 nan 8.190 nan 0.000 0.448 22 V N 6.179 125.998 119.914 -0.159 0.000 2.368 22 V HA 0.352 4.472 4.120 -0.000 0.000 0.266 22 V C 0.197 176.178 176.094 -0.188 0.000 1.045 22 V CA -0.526 61.677 62.300 -0.162 0.000 0.899 22 V CB 1.480 33.230 31.823 -0.121 0.000 1.006 22 V HN 0.691 nan 8.190 nan 0.000 0.470 23 V N 3.452 123.235 119.914 -0.218 0.000 2.398 23 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 23 V C -0.402 175.652 176.094 -0.065 0.000 1.026 23 V CA -0.164 62.019 62.300 -0.194 0.000 0.868 23 V CB 1.321 32.946 31.823 -0.330 0.000 0.982 23 V HN 1.010 nan 8.190 nan 0.000 0.443 24 H N 5.697 124.677 119.070 -0.150 0.000 2.961 24 H HA 0.636 5.192 4.556 -0.000 0.000 0.371 24 H C -1.978 173.294 175.328 -0.095 0.000 1.190 24 H CA -1.337 54.643 56.048 -0.114 0.000 1.138 24 H CB 2.426 32.124 29.762 -0.107 0.000 1.816 24 H HN 0.751 nan 8.280 nan 0.000 0.551 25 M N 2.921 122.028 119.600 -0.822 0.000 2.093 25 M HA 0.275 4.755 4.480 -0.000 0.000 0.297 25 M C 0.071 175.912 176.300 -0.764 0.000 0.938 25 M CA -0.712 54.187 55.300 -0.669 0.000 0.920 25 M CB 2.154 34.571 32.600 -0.305 0.000 1.517 25 M HN 0.786 nan 8.290 nan 0.000 0.427 26 G N 3.990 112.402 108.800 -0.647 0.000 2.696 26 G HA2 0.486 4.446 3.960 -0.000 0.000 0.329 26 G HA3 0.486 4.446 3.960 -0.000 0.000 0.329 26 G C 0.390 175.205 174.900 -0.142 0.000 0.973 26 G CA -0.323 44.649 45.100 -0.213 0.000 1.257 26 G HN 0.772 nan 8.290 nan 0.000 0.456 27 I N 1.556 122.020 120.570 -0.178 0.000 2.803 27 I HA 0.343 4.513 4.170 -0.000 0.000 0.227 27 I C 2.011 178.004 176.117 -0.207 0.000 1.053 27 I CA 0.856 62.017 61.300 -0.231 0.000 1.413 27 I CB 0.027 37.803 38.000 -0.372 0.000 1.247 27 I HN 0.504 nan 8.210 nan 0.000 0.423 28 G N -0.232 108.413 108.800 -0.259 0.000 2.507 28 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.205 28 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.205 28 G C -0.082 174.795 174.900 -0.038 0.000 0.996 28 G CA -0.024 45.012 45.100 -0.107 0.000 0.776 28 G HN 0.795 nan 8.290 nan 0.000 0.532 36 N N 1.732 120.430 118.700 -0.003 0.000 2.396 36 N HA 0.064 4.804 4.740 -0.000 0.000 0.180 36 N C 1.369 176.873 175.510 -0.009 0.000 1.028 36 N CA 1.301 54.351 53.050 0.001 0.000 0.893 36 N CB -0.115 38.381 38.487 0.014 0.000 0.967 36 N HN 0.648 nan 8.380 nan 0.000 0.440 37 A N 0.859 123.666 122.820 -0.022 0.000 2.235 37 A HA 0.026 4.346 4.320 -0.000 0.000 0.208 37 A C 1.824 179.386 177.584 -0.037 0.000 1.172 37 A CA 0.096 52.113 52.037 -0.034 0.000 0.786 37 A CB -0.331 18.636 19.000 -0.055 0.000 0.804 37 A HN 0.286 nan 8.150 nan 0.000 0.479 38 E N 0.105 120.287 120.200 -0.030 0.000 2.216 38 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 38 E C 0.788 177.376 176.600 -0.021 0.000 0.988 38 E CA 0.798 57.181 56.400 -0.029 0.000 0.834 38 E CB -0.015 29.670 29.700 -0.024 0.000 0.772 38 E HN 0.590 nan 8.360 nan 0.000 0.479 39 D N 1.126 121.517 120.400 -0.014 0.000 2.117 39 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 39 D C 2.199 178.497 176.300 -0.004 0.000 0.982 39 D CA 1.118 55.114 54.000 -0.008 0.000 0.828 39 D CB -0.165 40.633 40.800 -0.004 0.000 0.967 39 D HN 0.347 nan 8.370 nan 0.000 0.464 40 I N -1.414 119.153 120.570 -0.004 0.000 2.614 40 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 40 I C 2.255 178.380 176.117 0.012 0.000 1.189 40 I CA 0.838 62.141 61.300 0.004 0.000 1.462 40 I CB -0.370 37.631 38.000 0.002 0.000 1.092 40 I HN -0.094 nan 8.210 nan 0.000 0.442 41 L N 1.483 122.703 121.223 -0.005 0.000 2.095 41 L HA 0.071 4.411 4.340 -0.000 0.000 0.204 41 L C 2.831 179.696 176.870 -0.009 0.000 1.080 41 L CA 1.316 56.148 54.840 -0.012 0.000 0.759 41 L CB -0.970 41.061 42.059 -0.046 0.000 0.914 41 L HN 0.387 nan 8.230 nan 0.000 0.439 42 G N -0.267 108.526 108.800 -0.011 0.000 2.422 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 42 G C 1.415 176.322 174.900 0.011 0.000 1.146 42 G CA 0.495 45.590 45.100 -0.007 0.000 0.769 42 G HN 0.394 nan 8.290 nan 0.000 0.547 43 E N -0.502 119.710 120.200 0.020 0.000 2.112 43 E HA 0.105 4.455 4.350 -0.000 0.000 0.190 43 E C 2.255 178.888 176.600 0.055 0.000 0.979 43 E CA 0.190 56.608 56.400 0.030 0.000 0.814 43 E CB 0.018 29.731 29.700 0.023 0.000 0.762 43 E HN 0.462 nan 8.360 nan 0.000 0.460 44 I N 0.987 121.607 120.570 0.083 0.000 2.584 44 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 44 I C 2.320 178.594 176.117 0.262 0.000 1.145 44 I CA 1.185 62.581 61.300 0.160 0.000 1.462 44 I CB 0.042 38.162 38.000 0.201 0.000 1.102 44 I HN 0.204 nan 8.210 nan 0.000 0.433 45 T N -2.595 112.048 114.554 0.150 0.000 2.818 45 T HA 0.249 4.599 4.350 -0.000 0.000 0.246 45 T C 1.531 176.272 174.700 0.069 0.000 1.036 45 T CA 0.924 63.069 62.100 0.075 0.000 1.160 45 T CB 0.133 68.919 68.868 -0.137 0.000 0.869 45 T HN 0.386 nan 8.240 nan 0.000 0.419 46 G N 0.923 109.740 108.800 0.028 0.000 2.738 46 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.195 46 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.195 46 G C 0.062 174.963 174.900 0.002 0.000 1.001 46 G CA 0.128 45.242 45.100 0.024 0.000 0.759 46 G HN 0.960 nan 8.290 nan 0.000 0.494 47 Q N -0.252 119.538 119.800 -0.017 0.000 2.962 47 Q HA 0.848 5.188 4.340 -0.000 0.000 0.282 47 Q C -0.061 175.922 176.000 -0.028 0.000 1.058 47 Q CA -1.182 54.608 55.803 -0.022 0.000 0.854 47 Q CB 1.070 29.790 28.738 -0.029 0.000 1.441 47 Q HN 0.181 nan 8.270 nan 0.000 0.497 48 M N 2.159 121.743 119.600 -0.027 0.000 2.235 48 M HA 0.382 4.862 4.480 -0.000 0.000 0.351 48 M C -2.085 174.194 176.300 -0.036 0.000 1.178 48 M CA -1.607 53.677 55.300 -0.027 0.000 1.143 48 M CB 1.014 33.602 32.600 -0.021 0.000 1.530 48 M HN 0.568 nan 8.290 nan 0.000 0.461 49 P HA 0.499 nan 4.420 nan 0.000 0.283 49 P C -1.548 175.734 177.300 -0.031 0.000 1.278 49 P CA -0.540 62.536 63.100 -0.040 0.000 0.834 49 P CB 1.179 32.855 31.700 -0.040 0.000 1.150 50 V N -1.144 118.752 119.914 -0.030 0.000 2.680 50 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 50 V C 0.404 176.486 176.094 -0.019 0.000 1.052 50 V CA -1.202 61.084 62.300 -0.024 0.000 0.908 50 V CB 1.749 33.557 31.823 -0.025 0.000 1.001 50 V HN 0.392 nan 8.190 nan 0.000 0.431 51 R N 1.551 122.040 120.500 -0.018 0.000 2.694 51 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 51 R C -0.215 176.078 176.300 -0.012 0.000 1.061 51 R CA -0.031 56.059 56.100 -0.017 0.000 1.133 51 R CB 0.744 31.033 30.300 -0.018 0.000 1.020 51 R HN 0.905 nan 8.270 nan 0.000 0.475 52 T N 2.752 117.302 114.554 -0.007 0.000 2.809 52 T HA 0.384 4.734 4.350 -0.000 0.000 0.284 52 T C 0.158 174.851 174.700 -0.011 0.000 0.992 52 T CA -0.851 61.248 62.100 -0.002 0.000 0.957 52 T CB 1.939 70.826 68.868 0.032 0.000 0.942 52 T HN 0.230 nan 8.240 nan 0.000 0.439 53 K N 1.283 121.673 120.400 -0.017 0.000 2.419 53 K HA 0.889 5.209 4.320 -0.000 0.000 0.246 53 K C -0.205 176.384 176.600 -0.020 0.000 1.037 53 K CA -0.954 55.321 56.287 -0.020 0.000 0.982 53 K CB 1.056 33.543 32.500 -0.022 0.000 1.283 53 K HN 0.678 nan 8.250 nan 0.000 0.500 54 A N 0.607 123.415 122.820 -0.021 0.000 2.566 54 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 54 A C -1.443 176.129 177.584 -0.019 0.000 1.112 54 A CA -0.767 51.259 52.037 -0.019 0.000 0.707 54 A CB 1.352 20.341 19.000 -0.018 0.000 1.302 54 A HN 0.569 nan 8.150 nan 0.000 0.409 55 K N 0.501 120.891 120.400 -0.016 0.000 2.328 55 K HA 0.750 5.070 4.320 -0.000 0.000 0.246 55 K C -1.068 175.525 176.600 -0.011 0.000 0.955 55 K CA -0.717 55.562 56.287 -0.014 0.000 0.817 55 K CB 1.789 34.280 32.500 -0.014 0.000 1.208 55 K HN 0.779 nan 8.250 nan 0.000 0.432 56 R N -0.142 120.353 120.500 -0.009 0.000 1.041 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.426 56 R C -1.052 175.245 176.300 -0.005 0.000 1.363 56 R CA 0.325 56.422 56.100 -0.005 0.000 1.277 56 R CB -1.113 29.186 30.300 -0.002 0.000 3.597 56 R HN 0.675 nan 8.270 nan 0.000 0.505 57 T N 3.161 117.714 114.554 -0.002 0.000 2.779 57 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 57 T C 0.297 175.003 174.700 0.010 0.000 0.938 57 T CA -0.567 61.533 62.100 0.001 0.000 1.119 57 T CB 0.759 69.630 68.868 0.005 0.000 0.891 57 T HN 0.301 nan 8.240 nan 0.000 0.526 58 V N 2.403 122.325 119.914 0.013 0.000 2.667 58 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 58 V C 1.443 177.564 176.094 0.045 0.000 1.048 58 V CA -0.917 61.398 62.300 0.025 0.000 0.928 58 V CB 1.696 33.533 31.823 0.024 0.000 1.004 58 V HN 0.952 nan 8.190 nan 0.000 0.444 59 G N 1.367 110.197 108.800 0.051 0.000 2.679 59 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.212 59 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.212 59 G C 0.606 175.564 174.900 0.096 0.000 1.137 59 G CA 0.385 45.526 45.100 0.069 0.000 0.787 59 G HN 0.930 nan 8.290 nan 0.000 0.534 60 E N -0.403 119.853 120.200 0.094 0.000 2.452 60 E HA 0.249 4.599 4.350 -0.000 0.000 0.293 60 E C -0.060 176.658 176.600 0.197 0.000 1.535 60 E CA -1.224 55.247 56.400 0.119 0.000 1.816 60 E CB -0.869 28.883 29.700 0.086 0.000 1.494 60 E HN 0.224 nan 8.360 nan 0.000 0.464 61 F N 1.372 121.332 119.950 0.015 0.000 2.943 61 F HA -0.280 4.247 4.527 -0.000 0.000 0.258 61 F C -0.686 175.128 175.800 0.024 0.000 0.995 61 F CA 0.565 58.574 58.000 0.015 0.000 0.896 61 F CB -0.488 38.516 39.000 0.008 0.000 0.821 61 F HN 0.370 nan 8.300 nan 0.000 0.828 62 D N 1.671 122.042 120.400 -0.047 0.000 2.879 62 D HA 0.253 4.893 4.640 -0.000 0.000 0.351 62 D C 1.134 177.382 176.300 -0.087 0.000 1.239 62 D CA 0.025 53.961 54.000 -0.107 0.000 0.771 62 D CB 0.048 40.833 40.800 -0.026 0.000 1.176 62 D HN 0.415 nan 8.370 nan 0.000 0.496 63 I N -2.465 118.026 120.570 -0.133 0.000 2.761 63 I HA 0.210 4.380 4.170 -0.000 0.000 0.261 63 I C 1.149 177.225 176.117 -0.070 0.000 1.198 63 I CA 0.026 61.286 61.300 -0.067 0.000 1.482 63 I CB 0.017 38.001 38.000 -0.027 0.000 1.100 63 I HN -0.076 nan 8.210 nan 0.000 0.445 64 R N 2.066 122.502 120.500 -0.106 0.000 2.357 64 R HA 0.117 4.457 4.340 -0.000 0.000 0.296 64 R C 1.021 177.286 176.300 -0.058 0.000 1.052 64 R CA -0.103 55.950 56.100 -0.078 0.000 0.988 64 R CB 1.162 31.403 30.300 -0.098 0.000 1.025 64 R HN 0.285 nan 8.270 nan 0.000 0.469 65 E N 2.430 122.606 120.200 -0.040 0.000 2.024 65 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 65 E C 0.413 176.995 176.600 -0.031 0.000 0.974 65 E CA 0.707 57.089 56.400 -0.031 0.000 0.810 65 E CB -0.082 29.605 29.700 -0.022 0.000 0.775 65 E HN 0.794 nan 8.360 nan 0.000 0.453 66 G N 2.442 111.225 108.800 -0.029 0.000 3.209 66 G HA2 0.109 4.069 3.960 -0.000 0.000 0.274 66 G HA3 0.109 4.069 3.960 -0.000 0.000 0.274 66 G C -1.104 173.777 174.900 -0.031 0.000 0.850 66 G CA -0.172 44.913 45.100 -0.027 0.000 1.907 66 G HN 0.270 nan 8.290 nan 0.000 0.591 67 D N 0.870 121.249 120.400 -0.035 0.000 2.879 67 D HA 0.368 5.008 4.640 -0.000 0.000 0.236 67 D C -3.181 173.099 176.300 -0.034 0.000 1.171 67 D CA -2.400 51.577 54.000 -0.038 0.000 0.868 67 D CB 1.825 42.592 40.800 -0.055 0.000 1.598 67 D HN -0.103 nan 8.370 nan 0.000 0.497 68 P HA 0.119 nan 4.420 nan 0.000 0.262 68 P C 0.522 177.797 177.300 -0.041 0.000 1.199 68 P CA -0.118 62.964 63.100 -0.030 0.000 0.763 68 P CB 0.687 32.372 31.700 -0.026 0.000 0.790 69 I N 1.545 122.090 120.570 -0.042 0.000 2.947 69 I HA 0.235 4.405 4.170 -0.000 0.000 0.263 69 I C 1.303 177.369 176.117 -0.084 0.000 1.130 69 I CA 1.076 62.342 61.300 -0.057 0.000 1.448 69 I CB -0.376 37.609 38.000 -0.025 0.000 1.222 69 I HN 0.452 nan 8.210 nan 0.000 0.453 70 G N -0.105 108.666 108.800 -0.047 0.000 2.677 70 G HA2 0.708 4.668 3.960 -0.000 0.000 0.283 70 G HA3 0.708 4.668 3.960 -0.000 0.000 0.283 70 G C -1.878 173.005 174.900 -0.028 0.000 1.221 70 G CA 0.312 45.371 45.100 -0.068 0.000 0.851 70 G HN 0.321 nan 8.290 nan 0.000 0.504 71 A N -0.746 122.059 122.820 -0.024 0.000 2.594 71 A HA 0.908 5.228 4.320 -0.000 0.000 0.291 71 A C -0.917 176.693 177.584 0.044 0.000 1.105 71 A CA -0.197 51.838 52.037 -0.002 0.000 0.694 71 A CB 1.967 20.944 19.000 -0.038 0.000 1.291 71 A HN 1.361 nan 8.150 nan 0.000 0.410 72 K N -0.578 119.835 120.400 0.022 0.000 2.536 72 K HA 0.814 5.134 4.320 -0.000 0.000 0.269 72 K C -1.755 174.818 176.600 -0.045 0.000 0.965 72 K CA -0.826 55.468 56.287 0.013 0.000 0.860 72 K CB 2.283 34.791 32.500 0.014 0.000 1.423 72 K HN 0.549 nan 8.250 nan 0.000 0.438 73 V N 1.114 120.978 119.914 -0.084 0.000 2.612 73 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 73 V C -0.764 175.248 176.094 -0.137 0.000 1.059 73 V CA -0.759 61.472 62.300 -0.114 0.000 0.886 73 V CB 1.722 33.450 31.823 -0.158 0.000 1.007 73 V HN 0.970 nan 8.190 nan 0.000 0.426 74 T N 3.396 117.888 114.554 -0.103 0.000 2.733 74 T HA 0.767 5.117 4.350 -0.000 0.000 0.294 74 T C -0.587 174.057 174.700 -0.093 0.000 0.956 74 T CA -0.425 61.618 62.100 -0.094 0.000 0.987 74 T CB 0.637 69.469 68.868 -0.059 0.000 0.920 74 T HN 0.372 nan 8.240 nan 0.000 0.470 75 L N 3.710 124.866 121.223 -0.113 0.000 2.282 75 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 75 L C 0.609 177.459 176.870 -0.032 0.000 1.033 75 L CA -0.805 53.981 54.840 -0.090 0.000 0.807 75 L CB 1.400 43.368 42.059 -0.151 0.000 1.209 75 L HN 0.557 nan 8.230 nan 0.000 0.423 76 R N 2.052 122.547 120.500 -0.008 0.000 2.807 76 R HA 0.458 4.798 4.340 -0.000 0.000 0.276 76 R C -0.565 175.753 176.300 0.031 0.000 0.979 76 R CA -0.701 55.409 56.100 0.017 0.000 0.928 76 R CB 1.780 32.090 30.300 0.015 0.000 1.191 76 R HN 0.706 nan 8.270 nan 0.000 0.471 77 D N 0.807 121.235 120.400 0.045 0.000 3.955 77 D HA -0.294 4.346 4.640 -0.000 0.000 0.142 77 D C 0.781 177.118 176.300 0.063 0.000 0.877 77 D CA 1.651 55.683 54.000 0.052 0.000 1.100 77 D CB -0.281 40.543 40.800 0.040 0.000 0.533 77 D HN 0.709 nan 8.370 nan 0.000 0.546 78 E N 0.082 120.315 120.200 0.054 0.000 2.106 78 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 78 E C 2.208 178.848 176.600 0.068 0.000 0.984 78 E CA 0.935 57.370 56.400 0.059 0.000 0.806 78 E CB -0.109 29.619 29.700 0.046 0.000 0.750 78 E HN 0.339 nan 8.360 nan 0.000 0.458 79 M N 0.130 119.765 119.600 0.057 0.000 2.279 79 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 79 M C 2.274 178.628 176.300 0.090 0.000 1.062 79 M CA 0.937 56.273 55.300 0.060 0.000 1.099 79 M CB -0.666 31.950 32.600 0.026 0.000 1.394 79 M HN 0.093 nan 8.290 nan 0.000 0.426 80 A N 0.053 122.925 122.820 0.087 0.000 1.878 80 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 80 A C 2.085 179.780 177.584 0.184 0.000 1.192 80 A CA 0.994 53.102 52.037 0.117 0.000 0.619 80 A CB -0.423 18.630 19.000 0.088 0.000 0.837 80 A HN 0.471 nan 8.150 nan 0.000 0.446 81 E N -0.061 120.227 120.200 0.146 0.000 2.072 81 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 81 E C 1.743 178.418 176.600 0.124 0.000 0.985 81 E CA 1.206 57.688 56.400 0.138 0.000 0.801 81 E CB -0.150 29.616 29.700 0.112 0.000 0.750 81 E HN 0.690 nan 8.360 nan 0.000 0.452 82 E N -0.366 119.904 120.200 0.117 0.000 2.472 82 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 82 E C 1.356 178.029 176.600 0.122 0.000 1.046 82 E CA 0.346 56.801 56.400 0.093 0.000 0.871 82 E CB 0.043 29.790 29.700 0.078 0.000 0.806 82 E HN 0.194 nan 8.360 nan 0.000 0.533 83 F N 0.137 120.104 119.950 0.029 0.000 2.343 83 F HA 0.107 4.634 4.527 -0.000 0.000 0.286 83 F C 1.619 177.450 175.800 0.051 0.000 1.057 83 F CA 0.479 58.497 58.000 0.029 0.000 1.365 83 F CB 0.111 39.123 39.000 0.021 0.000 1.114 83 F HN -0.123 nan 8.300 nan 0.000 0.545 84 L N 0.260 121.571 121.223 0.148 0.000 2.275 84 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 84 L C 2.109 178.986 176.870 0.010 0.000 1.119 84 L CA 1.043 55.944 54.840 0.101 0.000 0.790 84 L CB -0.652 41.535 42.059 0.214 0.000 0.919 84 L HN 0.288 nan 8.230 nan 0.000 0.443 85 Q N -0.705 119.084 119.800 -0.018 0.000 2.297 85 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 85 Q C 1.759 177.700 176.000 -0.099 0.000 0.962 85 Q CA 1.806 57.577 55.803 -0.054 0.000 0.879 85 Q CB 0.110 28.810 28.738 -0.063 0.000 0.947 85 Q HN 0.599 nan 8.270 nan 0.000 0.462 86 T N -3.669 110.795 114.554 -0.150 0.000 2.971 86 T HA 0.369 4.719 4.350 -0.000 0.000 0.252 86 T C 1.635 176.204 174.700 -0.218 0.000 1.022 86 T CA 0.284 62.279 62.100 -0.176 0.000 0.980 86 T CB 0.431 69.187 68.868 -0.187 0.000 1.044 86 T HN 0.154 nan 8.240 nan 0.000 0.501 87 A N 1.629 124.277 122.820 -0.287 0.000 1.911 87 A HA 0.418 4.738 4.320 -0.000 0.000 0.212 87 A C 2.151 179.786 177.584 0.085 0.000 1.189 87 A CA 0.401 52.320 52.037 -0.196 0.000 0.639 87 A CB -0.708 18.068 19.000 -0.373 0.000 0.839 87 A HN 0.404 nan 8.150 nan 0.000 0.449 88 L N -0.364 120.888 121.223 0.047 0.000 2.083 88 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 88 L C -0.635 176.199 176.870 -0.060 0.000 1.083 88 L CA 1.275 56.092 54.840 -0.038 0.000 0.752 88 L CB -1.259 40.796 42.059 -0.007 0.000 0.899 88 L HN 0.236 nan 8.230 nan 0.000 0.433 89 P HA -0.117 nan 4.420 nan 0.000 0.226 89 P C 1.548 178.838 177.300 -0.016 0.000 1.153 89 P CA 1.056 64.138 63.100 -0.031 0.000 0.777 89 P CB 0.106 31.784 31.700 -0.036 0.000 0.794 90 L N -2.168 119.058 121.223 0.006 0.000 2.610 90 L HA 0.154 4.494 4.340 -0.000 0.000 0.232 90 L C 0.848 177.757 176.870 0.065 0.000 1.149 90 L CA -0.188 54.675 54.840 0.037 0.000 0.872 90 L CB -0.301 41.791 42.059 0.054 0.000 0.992 90 L HN -0.074 nan 8.230 nan 0.000 0.447 91 A N -0.331 122.503 122.820 0.023 0.000 2.520 91 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 91 A C -0.882 176.669 177.584 -0.056 0.000 1.051 91 A CA -0.599 51.445 52.037 0.011 0.000 0.690 91 A CB 0.976 20.018 19.000 0.070 0.000 1.281 91 A HN 0.132 nan 8.150 nan 0.000 0.402 92 E N 1.983 122.174 120.200 -0.015 0.000 2.044 92 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 92 E C -0.874 175.720 176.600 -0.011 0.000 1.031 92 E CA -0.192 56.199 56.400 -0.015 0.000 0.824 92 E CB 0.834 30.538 29.700 0.007 0.000 1.076 92 E HN 0.535 nan 8.360 nan 0.000 0.395 93 L N 2.824 124.028 121.223 -0.033 0.000 2.410 93 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 93 L C 0.486 177.397 176.870 0.068 0.000 1.144 93 L CA -0.320 54.524 54.840 0.007 0.000 0.863 93 L CB 0.424 42.468 42.059 -0.024 0.000 1.140 93 L HN 0.523 nan 8.230 nan 0.000 0.463 94 A N 2.735 125.629 122.820 0.123 0.000 2.261 94 A HA 0.621 4.941 4.320 -0.000 0.000 0.323 94 A C 0.911 178.627 177.584 0.221 0.000 1.107 94 A CA -0.384 51.732 52.037 0.131 0.000 0.883 94 A CB 0.966 20.030 19.000 0.108 0.000 1.251 94 A HN 0.749 nan 8.150 nan 0.000 0.502 95 T N 0.511 115.148 114.554 0.139 0.000 2.852 95 T HA -0.067 4.283 4.350 -0.000 0.000 0.256 95 T C 1.978 176.797 174.700 0.200 0.000 1.038 95 T CA 1.745 63.912 62.100 0.112 0.000 1.141 95 T CB -0.404 68.472 68.868 0.014 0.000 0.869 95 T HN 0.923 nan 8.240 nan 0.000 0.439 96 S N 1.521 117.310 115.700 0.150 0.000 2.603 96 S HA -0.000 4.470 4.470 -0.000 0.000 0.229 96 S C 1.550 176.251 174.600 0.168 0.000 0.972 96 S CA 0.387 58.670 58.200 0.138 0.000 0.935 96 S CB -0.472 62.782 63.200 0.090 0.000 0.769 96 S HN 0.458 nan 8.310 nan 0.000 0.536 97 Q N -0.073 119.860 119.800 0.222 0.000 2.280 97 Q HA 0.331 4.671 4.340 -0.000 0.000 0.202 97 Q C -1.010 175.040 176.000 0.084 0.000 0.903 97 Q CA -0.043 55.853 55.803 0.155 0.000 0.948 97 Q CB 0.134 28.953 28.738 0.135 0.000 1.058 97 Q HN 0.555 nan 8.270 nan 0.000 0.493 98 F N 0.054 120.066 119.950 0.103 0.000 2.458 98 F HA 0.234 4.761 4.527 -0.000 0.000 0.330 98 F C 0.599 176.453 175.800 0.089 0.000 1.082 98 F CA -1.198 56.866 58.000 0.108 0.000 0.995 98 F CB 1.198 40.220 39.000 0.037 0.000 1.170 98 F HN -0.142 nan 8.300 nan 0.000 0.478 99 D N 0.802 121.359 120.400 0.261 0.000 2.383 99 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 99 D C 0.311 176.707 176.300 0.161 0.000 1.170 99 D CA -0.025 54.075 54.000 0.167 0.000 0.977 99 D CB 1.256 42.133 40.800 0.128 0.000 1.120 99 D HN 0.534 nan 8.370 nan 0.000 0.481 100 D N -0.683 119.780 120.400 0.104 0.000 2.234 100 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 100 D C 1.404 177.746 176.300 0.070 0.000 0.962 100 D CA 1.061 55.107 54.000 0.078 0.000 0.855 100 D CB 0.160 40.995 40.800 0.058 0.000 0.951 100 D HN 0.347 nan 8.370 nan 0.000 0.500 101 T N -1.389 113.210 114.554 0.074 0.000 3.081 101 T HA 0.292 4.642 4.350 -0.000 0.000 0.255 101 T C 1.493 176.231 174.700 0.062 0.000 1.113 101 T CA 0.484 62.616 62.100 0.054 0.000 1.082 101 T CB 0.389 69.283 68.868 0.043 0.000 0.939 101 T HN 0.254 nan 8.240 nan 0.000 0.506 102 G N 1.743 110.620 108.800 0.128 0.000 2.288 102 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.205 102 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.205 102 G C -0.482 174.570 174.900 0.253 0.000 1.071 102 G CA -0.600 44.616 45.100 0.193 0.000 0.788 102 G HN 0.577 nan 8.290 nan 0.000 0.491 103 N N -0.919 117.932 118.700 0.251 0.000 2.469 103 N HA 0.888 5.628 4.740 -0.000 0.000 0.286 103 N C -0.543 175.099 175.510 0.219 0.000 1.275 103 N CA -0.908 52.286 53.050 0.241 0.000 0.790 103 N CB 1.769 40.316 38.487 0.101 0.000 1.446 103 N HN 0.519 nan 8.380 nan 0.000 0.501 104 F N -2.148 117.688 119.950 -0.191 0.000 2.641 104 F HA 0.701 5.228 4.527 -0.000 0.000 0.308 104 F C -0.990 174.764 175.800 -0.076 0.000 1.105 104 F CA -0.953 56.843 58.000 -0.340 0.000 0.964 104 F CB 1.770 40.187 39.000 -0.971 0.000 1.294 104 F HN 0.301 nan 8.300 nan 0.000 0.442 105 S N 3.042 118.716 115.700 -0.043 0.000 2.502 105 S HA 0.849 5.319 4.470 -0.000 0.000 0.304 105 S C -1.168 173.505 174.600 0.122 0.000 1.097 105 S CA -0.514 57.643 58.200 -0.072 0.000 1.045 105 S CB 0.961 64.117 63.200 -0.075 0.000 1.019 105 S HN 0.776 nan 8.310 nan 0.000 0.481 106 F N 1.575 121.464 119.950 -0.102 0.000 2.664 106 F HA 0.980 5.507 4.527 -0.000 0.000 0.317 106 F C 0.197 175.992 175.800 -0.009 0.000 1.108 106 F CA -0.266 57.720 58.000 -0.023 0.000 0.957 106 F CB 0.744 39.757 39.000 0.021 0.000 1.365 106 F HN 1.014 nan 8.300 nan 0.000 0.475 129 D N 4.251 124.589 120.400 -0.104 0.000 2.193 129 D HA 0.595 5.235 4.640 -0.000 0.000 0.244 129 D C -0.803 175.376 176.300 -0.201 0.000 1.064 129 D CA -0.126 53.807 54.000 -0.111 0.000 0.845 129 D CB 2.953 43.770 40.800 0.029 0.000 1.148 129 D HN 0.211 nan 8.370 nan 0.000 0.464 130 V N 2.392 122.050 119.914 -0.427 0.000 2.443 130 V HA 0.323 4.443 4.120 -0.000 0.000 0.293 130 V C -0.056 175.648 176.094 -0.649 0.000 1.021 130 V CA -0.469 61.494 62.300 -0.561 0.000 0.848 130 V CB 1.977 33.327 31.823 -0.787 0.000 0.998 130 V HN 0.513 nan 8.190 nan 0.000 0.424 131 T N 4.218 118.540 114.554 -0.386 0.000 2.829 131 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 131 T C -0.489 174.045 174.700 -0.277 0.000 0.999 131 T CA -0.533 61.371 62.100 -0.327 0.000 0.983 131 T CB 1.944 70.689 68.868 -0.204 0.000 0.968 131 T HN 0.319 nan 8.240 nan 0.000 0.446 132 V N 3.496 123.205 119.914 -0.341 0.000 2.448 132 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 132 V C 0.073 176.136 176.094 -0.052 0.000 1.025 132 V CA -1.017 61.173 62.300 -0.182 0.000 0.859 132 V CB 1.605 33.309 31.823 -0.197 0.000 0.988 132 V HN 0.870 nan 8.190 nan 0.000 0.431 133 N N 4.957 123.655 118.700 -0.003 0.000 2.437 133 N HA 0.581 5.321 4.740 -0.000 0.000 0.259 133 N C -1.337 174.183 175.510 0.017 0.000 0.983 133 N CA -0.437 52.615 53.050 0.003 0.000 0.937 133 N CB 1.095 39.571 38.487 -0.018 0.000 1.122 133 N HN 0.579 nan 8.380 nan 0.000 0.499 134 L N 2.943 124.177 121.223 0.018 0.000 2.346 134 L HA 0.741 5.081 4.340 -0.000 0.000 0.274 134 L C -0.264 176.506 176.870 -0.167 0.000 1.007 134 L CA -0.814 54.011 54.840 -0.024 0.000 0.818 134 L CB 1.944 44.055 42.059 0.086 0.000 1.284 134 L HN 0.211 nan 8.230 nan 0.000 0.424 135 V N 1.733 121.505 119.914 -0.238 0.000 3.282 135 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 135 V C -1.236 174.707 176.094 -0.251 0.000 1.451 135 V CA -0.725 61.393 62.300 -0.304 0.000 1.062 135 V CB 3.057 34.548 31.823 -0.554 0.000 1.128 135 V HN 0.736 nan 8.190 nan 0.000 0.456 136 R N 2.768 123.135 120.500 -0.222 0.000 2.349 136 R HA 0.351 4.691 4.340 -0.000 0.000 0.299 136 R C -2.048 174.246 176.300 -0.011 0.000 1.027 136 R CA -1.515 54.472 56.100 -0.189 0.000 0.958 136 R CB 0.903 30.957 30.300 -0.411 0.000 1.047 136 R HN 0.478 nan 8.270 nan 0.000 0.468 137 P HA -0.194 nan 4.420 nan 0.000 0.238 137 P C 0.255 177.623 177.300 0.113 0.000 1.168 137 P CA 1.161 64.293 63.100 0.053 0.000 0.768 137 P CB -0.032 31.678 31.700 0.016 0.000 0.834 138 G N -3.099 105.816 108.800 0.193 0.000 4.552 138 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.281 138 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.281 138 G C 0.271 175.290 174.900 0.199 0.000 1.037 138 G CA -0.129 45.064 45.100 0.155 0.000 0.806 138 G HN 0.090 nan 8.290 nan 0.000 0.495 139 Y N 1.064 121.395 120.300 0.052 0.000 2.561 139 Y HA 0.106 4.656 4.550 -0.000 0.000 0.291 139 Y C 2.443 178.354 175.900 0.018 0.000 1.141 139 Y CA 0.381 58.504 58.100 0.038 0.000 1.303 139 Y CB 0.072 38.548 38.460 0.027 0.000 1.015 139 Y HN 0.329 nan 8.280 nan 0.000 0.547 140 R N -0.657 119.868 120.500 0.043 0.000 2.152 140 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 140 R C 1.703 177.955 176.300 -0.081 0.000 1.117 140 R CA 1.518 57.595 56.100 -0.038 0.000 0.981 140 R CB -0.330 29.969 30.300 -0.000 0.000 0.870 140 R HN 0.243 nan 8.270 nan 0.000 0.451 141 V N 0.855 120.737 119.914 -0.054 0.000 2.392 141 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 141 V C 2.367 178.403 176.094 -0.097 0.000 1.059 141 V CA 1.995 64.261 62.300 -0.057 0.000 1.051 141 V CB -0.618 31.186 31.823 -0.032 0.000 0.658 141 V HN 0.555 nan 8.190 nan 0.000 0.455 142 A N -1.216 121.500 122.820 -0.173 0.000 2.030 142 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 142 A C 2.105 179.524 177.584 -0.275 0.000 1.164 142 A CA 0.590 52.490 52.037 -0.228 0.000 0.697 142 A CB -0.100 18.723 19.000 -0.295 0.000 0.827 142 A HN 0.341 nan 8.150 nan 0.000 0.457 143 K N 0.505 120.707 120.400 -0.330 0.000 2.393 143 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 143 K C 0.963 177.482 176.600 -0.135 0.000 1.026 143 K CA 0.118 56.254 56.287 -0.251 0.000 1.064 143 K CB 0.007 32.336 32.500 -0.286 0.000 0.833 143 K HN 0.783 nan 8.250 nan 0.000 0.521 144 R N 0.322 120.757 120.500 -0.109 0.000 2.652 144 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 144 R C -0.027 176.238 176.300 -0.058 0.000 1.162 144 R CA -0.247 55.812 56.100 -0.068 0.000 1.199 144 R CB 0.351 30.619 30.300 -0.054 0.000 1.166 144 R HN -0.287 nan 8.270 nan 0.000 0.597 145 D N -0.254 120.121 120.400 -0.042 0.000 2.414 145 D HA 0.042 4.682 4.640 -0.000 0.000 0.237 145 D C -0.246 176.036 176.300 -0.031 0.000 0.975 145 D CA 0.985 54.964 54.000 -0.035 0.000 0.917 145 D CB 0.118 40.902 40.800 -0.028 0.000 1.061 145 D HN 0.374 nan 8.370 nan 0.000 0.480 146 K N 1.070 121.454 120.400 -0.027 0.000 2.349 146 K HA 0.508 4.828 4.320 -0.000 0.000 0.288 146 K C 0.235 176.820 176.600 -0.025 0.000 1.058 146 K CA 0.142 56.415 56.287 -0.023 0.000 0.953 146 K CB 1.165 33.654 32.500 -0.019 0.000 0.997 146 K HN 0.091 nan 8.250 nan 0.000 0.477 147 A N 1.997 124.803 122.820 -0.023 0.000 2.704 147 A HA -0.202 4.118 4.320 -0.000 0.000 0.299 147 A C 0.498 178.065 177.584 -0.028 0.000 1.507 147 A CA 0.815 52.838 52.037 -0.023 0.000 0.776 147 A CB -2.444 16.544 19.000 -0.019 0.000 1.027 147 A HN 0.809 nan 8.150 nan 0.000 0.475 148 S N -1.309 114.371 115.700 -0.034 0.000 2.579 148 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 148 S C 0.052 174.629 174.600 -0.037 0.000 1.345 148 S CA 0.237 58.411 58.200 -0.044 0.000 1.031 148 S CB 1.456 64.623 63.200 -0.055 0.000 0.892 148 S HN 1.114 nan 8.310 nan 0.000 0.529 149 R N 0.146 120.621 120.500 -0.041 0.000 2.643 149 R HA 0.525 4.865 4.340 -0.000 0.000 0.269 149 R C -0.851 175.433 176.300 -0.026 0.000 1.037 149 R CA -0.214 55.870 56.100 -0.028 0.000 0.894 149 R CB 2.172 32.459 30.300 -0.022 0.000 1.238 149 R HN 0.806 nan 8.270 nan 0.000 0.459 150 S N 3.173 118.867 115.700 -0.010 0.000 2.584 150 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 150 S C 0.199 174.821 174.600 0.036 0.000 1.311 150 S CA -0.631 57.574 58.200 0.009 0.000 1.034 150 S CB 0.330 63.541 63.200 0.019 0.000 0.939 150 S HN 0.415 nan 8.310 nan 0.000 0.513 151 I N 5.309 125.928 120.570 0.081 0.000 2.598 151 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 151 I C -1.848 174.331 176.117 0.103 0.000 1.140 151 I CA -2.036 59.338 61.300 0.123 0.000 1.420 151 I CB -0.475 37.664 38.000 0.230 0.000 1.387 151 I HN 0.463 nan 8.210 nan 0.000 0.553 152 P HA 0.115 nan 4.420 nan 0.000 0.272 152 P C 0.980 178.337 177.300 0.095 0.000 1.223 152 P CA -0.144 63.002 63.100 0.076 0.000 0.784 152 P CB 0.420 32.157 31.700 0.061 0.000 0.923 153 T N -0.922 113.674 114.554 0.069 0.000 2.977 153 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 153 T C 0.956 175.692 174.700 0.061 0.000 1.105 153 T CA 1.170 63.306 62.100 0.059 0.000 1.116 153 T CB -0.472 68.422 68.868 0.043 0.000 0.878 153 T HN 0.308 nan 8.240 nan 0.000 0.509 154 K N -0.084 120.363 120.400 0.078 0.000 2.400 154 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 154 K C 1.683 178.355 176.600 0.121 0.000 1.033 154 K CA 0.488 56.824 56.287 0.081 0.000 1.021 154 K CB -0.034 32.512 32.500 0.077 0.000 0.808 154 K HN 0.485 nan 8.250 nan 0.000 0.505 155 H N -0.168 118.916 119.070 0.024 0.000 2.986 155 H HA 0.283 4.839 4.556 -0.000 0.000 0.267 155 H C -0.119 175.218 175.328 0.015 0.000 1.072 155 H CA -0.264 55.798 56.048 0.023 0.000 1.202 155 H CB 0.582 30.363 29.762 0.031 0.000 1.535 155 H HN -0.172 nan 8.280 nan 0.000 0.522 156 R N 0.718 121.239 120.500 0.036 0.000 2.641 156 R HA 0.120 4.460 4.340 -0.000 0.000 0.269 156 R C -0.509 175.755 176.300 -0.060 0.000 1.074 156 R CA -0.676 55.421 56.100 -0.005 0.000 1.133 156 R CB 0.851 31.171 30.300 0.034 0.000 1.029 156 R HN 0.143 nan 8.270 nan 0.000 0.488 157 L N 1.992 123.171 121.223 -0.073 0.000 2.417 157 L HA 0.146 4.486 4.340 -0.000 0.000 0.268 157 L C -0.196 176.660 176.870 -0.023 0.000 1.158 157 L CA 0.397 55.195 54.840 -0.070 0.000 0.819 157 L CB 0.659 42.670 42.059 -0.080 0.000 1.112 157 L HN 0.536 nan 8.230 nan 0.000 0.458 158 N N 3.560 122.246 118.700 -0.023 0.000 2.443 158 N HA 0.452 5.192 4.740 -0.000 0.000 0.293 158 N C -2.107 173.398 175.510 -0.009 0.000 1.159 158 N CA -1.110 51.933 53.050 -0.011 0.000 0.904 158 N CB 0.952 39.425 38.487 -0.023 0.000 1.214 158 N HN 0.365 nan 8.380 nan 0.000 0.513 159 P HA -0.107 nan 4.420 nan 0.000 0.218 159 P C 0.512 177.699 177.300 -0.187 0.000 1.149 159 P CA 1.053 64.123 63.100 -0.050 0.000 0.817 159 P CB 0.210 31.891 31.700 -0.031 0.000 0.785 160 A N -0.227 122.514 122.820 -0.131 0.000 1.872 160 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 160 A C 1.867 179.379 177.584 -0.119 0.000 1.187 160 A CA 2.016 53.968 52.037 -0.142 0.000 0.614 160 A CB -1.508 17.439 19.000 -0.089 0.000 0.826 160 A HN 0.099 nan 8.150 nan 0.000 0.442 161 D N -0.474 119.883 120.400 -0.073 0.000 2.310 161 D HA 0.126 4.766 4.640 -0.000 0.000 0.212 161 D C 1.991 178.282 176.300 -0.014 0.000 0.965 161 D CA 0.975 54.950 54.000 -0.042 0.000 0.879 161 D CB 0.034 40.808 40.800 -0.044 0.000 0.921 161 D HN 0.472 nan 8.370 nan 0.000 0.510 162 A N -0.179 122.622 122.820 -0.031 0.000 1.878 162 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 162 A C 2.281 179.850 177.584 -0.026 0.000 1.192 162 A CA 0.521 52.590 52.037 0.053 0.000 0.619 162 A CB -0.587 18.502 19.000 0.149 0.000 0.837 162 A HN 0.100 nan 8.150 nan 0.000 0.446 163 V N 0.348 120.075 119.914 -0.311 0.000 2.287 163 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 163 V C 3.062 179.053 176.094 -0.173 0.000 1.053 163 V CA 2.056 64.112 62.300 -0.408 0.000 1.027 163 V CB -1.307 30.204 31.823 -0.519 0.000 0.646 163 V HN 0.593 nan 8.190 nan 0.000 0.447 164 A N -0.696 122.063 122.820 -0.102 0.000 1.978 164 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 164 A C 2.095 179.695 177.584 0.025 0.000 1.170 164 A CA 2.130 54.142 52.037 -0.040 0.000 0.636 164 A CB -0.649 18.338 19.000 -0.021 0.000 0.810 164 A HN 0.547 nan 8.150 nan 0.000 0.448 165 F N 0.670 120.577 119.950 -0.072 0.000 2.098 165 F HA -0.040 4.487 4.527 -0.000 0.000 0.294 165 F C 1.853 177.637 175.800 -0.028 0.000 1.107 165 F CA 1.581 59.557 58.000 -0.039 0.000 1.234 165 F CB -0.315 38.678 39.000 -0.012 0.000 1.002 165 F HN 0.159 nan 8.300 nan 0.000 0.472 166 I N 0.012 120.496 120.570 -0.143 0.000 2.546 166 I HA -0.183 3.987 4.170 -0.000 0.000 0.255 166 I C 2.276 178.277 176.117 -0.193 0.000 1.163 166 I CA 1.280 62.452 61.300 -0.213 0.000 1.457 166 I CB -0.698 37.260 38.000 -0.071 0.000 1.092 166 I HN 0.212 nan 8.210 nan 0.000 0.434 167 E N 0.511 120.616 120.200 -0.158 0.000 2.208 167 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 167 E C 1.891 178.390 176.600 -0.167 0.000 0.988 167 E CA 0.720 57.036 56.400 -0.139 0.000 0.828 167 E CB 0.118 29.745 29.700 -0.121 0.000 0.763 167 E HN 0.281 nan 8.360 nan 0.000 0.478 168 S N -0.200 115.378 115.700 -0.203 0.000 2.710 168 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 168 S C -0.339 174.066 174.600 -0.326 0.000 0.948 168 S CA 0.115 58.179 58.200 -0.227 0.000 0.949 168 S CB 0.094 63.193 63.200 -0.168 0.000 0.778 168 S HN 0.068 nan 8.310 nan 0.000 0.498 169 T N 1.462 115.822 114.554 -0.325 0.000 3.428 169 T HA 0.288 4.638 4.350 -0.000 0.000 0.301 169 T C -0.889 173.743 174.700 -0.112 0.000 1.323 169 T CA -0.513 61.399 62.100 -0.313 0.000 1.647 169 T CB -0.249 68.453 68.868 -0.277 0.000 0.871 169 T HN 0.331 nan 8.240 nan 0.000 0.627 170 Y N 0.688 120.933 120.300 -0.091 0.000 4.177 170 Y HA -0.296 4.254 4.550 -0.000 0.000 0.227 170 Y C 0.510 176.372 175.900 -0.063 0.000 1.154 170 Y CA 0.868 58.928 58.100 -0.067 0.000 1.887 170 Y CB -2.130 36.297 38.460 -0.054 0.000 1.594 170 Y HN 0.807 nan 8.280 nan 0.000 0.668 171 D N -3.137 117.269 120.400 0.010 0.000 2.768 171 D HA 0.720 5.360 4.640 -0.000 0.000 0.327 171 D C -0.705 175.568 176.300 -0.044 0.000 1.302 171 D CA -0.765 53.228 54.000 -0.010 0.000 0.897 171 D CB 1.220 42.011 40.800 -0.015 0.000 1.420 171 D HN -0.081 nan 8.370 nan 0.000 0.494 172 V N -1.003 118.885 119.914 -0.043 0.000 3.234 172 V HA 0.600 4.720 4.120 -0.000 0.000 0.317 172 V C 0.544 176.603 176.094 -0.059 0.000 1.147 172 V CA -0.595 61.675 62.300 -0.050 0.000 1.037 172 V CB 1.088 32.890 31.823 -0.036 0.000 1.148 172 V HN 0.904 nan 8.190 nan 0.000 0.455 173 E N -0.403 119.760 120.200 -0.062 0.000 3.666 173 E HA 0.624 4.974 4.350 -0.000 0.000 0.299 173 E C -0.347 176.228 176.600 -0.042 0.000 0.666 173 E CA -0.588 55.769 56.400 -0.071 0.000 1.878 173 E CB 0.239 29.873 29.700 -0.109 0.000 2.004 173 E HN 0.349 nan 8.360 nan 0.000 0.422 174 V N 0.000 119.884 119.914 -0.049 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 174 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556