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 3kr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISKRLELVA SFVSQGAILL DVGSDHAYLP IELVERGQIK SAIAGEVVEG DATA SEQUENCE PYQSAVKNVE AHGLKEKIQV RLANGLAAFE ETDQVSVITI AGMGGRLIAR DATA SEQUENCE ILEEGLGKLA NVERLILQPN NREDDLRIWL QDHGFQIVAE SILEEAGKFY DATA SEQUENCE EILVVEAGQM KLSASDVRFG PFLSKEVSPV FVQKWQKEAE KLEFALGQIP DATA SEQUENCE EKNLEERQVL VDKIQAIKEV LH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.193 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 1 M CB 0.000 32.337 32.600 -0.439 0.000 1.302 2 I N 1.455 121.980 120.570 -0.073 0.000 2.603 2 I HA 0.796 4.965 4.170 -0.001 0.000 0.300 2 I C 0.511 176.614 176.117 -0.024 0.000 1.017 2 I CA -0.922 60.370 61.300 -0.013 0.000 1.098 2 I CB 1.873 39.879 38.000 0.010 0.000 1.279 2 I HN 0.275 nan 8.210 nan 0.000 0.437 3 S N 3.747 119.439 115.700 -0.014 0.000 2.580 3 S HA 0.032 4.501 4.470 -0.001 0.000 0.261 3 S C 1.003 175.585 174.600 -0.030 0.000 1.366 3 S CA -0.210 57.974 58.200 -0.028 0.000 0.996 3 S CB 0.930 64.104 63.200 -0.043 0.000 0.902 3 S HN 0.930 nan 8.310 nan 0.000 0.566 4 K N 0.833 121.216 120.400 -0.028 0.000 2.057 4 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 4 K C 2.400 178.990 176.600 -0.016 0.000 1.049 4 K CA 1.306 57.583 56.287 -0.016 0.000 0.931 4 K CB -0.316 32.183 32.500 -0.002 0.000 0.714 4 K HN 0.748 nan 8.250 nan 0.000 0.440 5 R N 0.696 121.167 120.500 -0.048 0.000 2.103 5 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 5 R C 2.471 178.748 176.300 -0.038 0.000 1.132 5 R CA 1.949 58.006 56.100 -0.072 0.000 0.925 5 R CB -0.398 29.764 30.300 -0.230 0.000 0.842 5 R HN 0.221 nan 8.270 nan 0.000 0.430 6 L N 0.097 121.293 121.223 -0.046 0.000 2.141 6 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 6 L C 2.466 179.332 176.870 -0.006 0.000 1.094 6 L CA 1.129 55.958 54.840 -0.019 0.000 0.763 6 L CB -0.396 41.655 42.059 -0.014 0.000 0.908 6 L HN 0.321 nan 8.230 nan 0.000 0.437 7 E N 0.450 120.641 120.200 -0.014 0.000 2.085 7 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 7 E C 2.057 178.643 176.600 -0.023 0.000 0.994 7 E CA 1.227 57.614 56.400 -0.020 0.000 0.801 7 E CB -0.032 29.653 29.700 -0.025 0.000 0.743 7 E HN 0.155 nan 8.360 nan 0.000 0.453 8 L N -0.443 120.779 121.223 -0.003 0.000 2.046 8 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 8 L C 2.375 179.290 176.870 0.074 0.000 1.077 8 L CA 1.087 55.934 54.840 0.011 0.000 0.747 8 L CB -1.025 41.074 42.059 0.067 0.000 0.896 8 L HN 0.100 nan 8.230 nan 0.000 0.432 9 V N -0.125 119.852 119.914 0.105 0.000 2.287 9 V HA -0.344 3.775 4.120 -0.001 0.000 0.248 9 V C 2.728 178.895 176.094 0.122 0.000 1.053 9 V CA 1.729 64.120 62.300 0.150 0.000 1.027 9 V CB -1.155 30.707 31.823 0.065 0.000 0.646 9 V HN 0.517 nan 8.190 nan 0.000 0.447 10 A N 0.614 123.457 122.820 0.038 0.000 1.986 10 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 10 A C 2.454 180.023 177.584 -0.025 0.000 1.171 10 A CA 2.441 54.482 52.037 0.006 0.000 0.640 10 A CB -0.732 18.258 19.000 -0.018 0.000 0.811 10 A HN 0.744 nan 8.150 nan 0.000 0.451 11 S N -1.725 113.913 115.700 -0.103 0.000 2.522 11 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 11 S C 1.175 175.590 174.600 -0.308 0.000 0.986 11 S CA 0.698 58.752 58.200 -0.243 0.000 0.929 11 S CB -0.586 62.389 63.200 -0.376 0.000 0.769 11 S HN 0.371 nan 8.310 nan 0.000 0.529 12 F N 1.747 121.684 119.950 -0.022 0.000 2.765 12 F HA 0.377 4.904 4.527 -0.001 0.000 0.302 12 F C 0.509 176.293 175.800 -0.026 0.000 1.111 12 F CA -0.532 57.452 58.000 -0.027 0.000 1.359 12 F CB 0.071 39.050 39.000 -0.034 0.000 1.097 12 F HN -0.014 nan 8.300 nan 0.000 0.577 13 V N 0.989 120.967 119.914 0.108 0.000 2.405 13 V HA 0.100 4.219 4.120 -0.001 0.000 0.264 13 V C 0.537 176.653 176.094 0.037 0.000 1.048 13 V CA -0.720 61.617 62.300 0.061 0.000 0.966 13 V CB 0.124 31.964 31.823 0.028 0.000 1.015 13 V HN 0.087 nan 8.190 nan 0.000 0.477 14 S N 4.038 119.763 115.700 0.042 0.000 2.549 14 S HA 0.096 4.566 4.470 -0.001 0.000 0.286 14 S C 0.199 174.809 174.600 0.018 0.000 1.314 14 S CA -0.231 57.988 58.200 0.033 0.000 1.062 14 S CB 0.538 63.760 63.200 0.036 0.000 0.865 14 S HN 0.831 nan 8.310 nan 0.000 0.498 15 Q N 1.417 121.225 119.800 0.012 0.000 2.286 15 Q HA 0.337 4.676 4.340 -0.001 0.000 0.290 15 Q C 1.220 177.226 176.000 0.010 0.000 1.049 15 Q CA 1.423 57.230 55.803 0.007 0.000 0.923 15 Q CB -0.260 28.481 28.738 0.004 0.000 1.183 15 Q HN 0.973 nan 8.270 nan 0.000 0.383 16 G N 2.136 110.941 108.800 0.008 0.000 2.179 16 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 16 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 16 G C 0.311 175.218 174.900 0.012 0.000 0.977 16 G CA 0.180 45.286 45.100 0.010 0.000 0.641 16 G HN 1.197 nan 8.290 nan 0.000 0.533 17 A N -0.089 122.737 122.820 0.011 0.000 2.507 17 A HA 0.565 4.885 4.320 -0.001 0.000 0.235 17 A C 0.641 178.230 177.584 0.007 0.000 1.070 17 A CA 0.429 52.472 52.037 0.010 0.000 0.768 17 A CB 0.231 19.235 19.000 0.007 0.000 1.011 17 A HN 0.812 nan 8.150 nan 0.000 0.502 18 I N 1.872 122.447 120.570 0.009 0.000 2.315 18 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 18 I C -0.476 175.632 176.117 -0.015 0.000 1.006 18 I CA -0.389 60.914 61.300 0.005 0.000 1.265 18 I CB 1.210 39.222 38.000 0.021 0.000 1.387 18 I HN 0.547 nan 8.210 nan 0.000 0.475 19 L N 8.301 129.508 121.223 -0.028 0.000 2.317 19 L HA 0.527 4.867 4.340 -0.001 0.000 0.281 19 L C -1.008 175.810 176.870 -0.087 0.000 1.024 19 L CA -0.501 54.306 54.840 -0.056 0.000 0.810 19 L CB 1.634 43.668 42.059 -0.041 0.000 1.240 19 L HN 0.475 nan 8.230 nan 0.000 0.427 20 L N 4.574 125.705 121.223 -0.154 0.000 2.287 20 L HA 0.530 4.870 4.340 -0.001 0.000 0.287 20 L C -1.142 175.637 176.870 -0.152 0.000 1.022 20 L CA 0.028 54.756 54.840 -0.187 0.000 0.814 20 L CB 1.172 43.000 42.059 -0.385 0.000 1.217 20 L HN 0.688 nan 8.230 nan 0.000 0.420 21 D N 4.089 124.427 120.400 -0.104 0.000 2.392 21 D HA 0.300 4.939 4.640 -0.001 0.000 0.228 21 D C -0.946 175.302 176.300 -0.088 0.000 1.074 21 D CA -0.180 53.766 54.000 -0.090 0.000 0.838 21 D CB 1.375 42.133 40.800 -0.069 0.000 1.067 21 D HN 0.340 nan 8.370 nan 0.000 0.511 22 V N 3.776 123.632 119.914 -0.096 0.000 2.455 22 V HA 0.470 4.590 4.120 -0.001 0.000 0.273 22 V C 1.462 177.511 176.094 -0.076 0.000 1.045 22 V CA 0.219 62.469 62.300 -0.083 0.000 0.976 22 V CB 0.844 32.612 31.823 -0.091 0.000 0.993 22 V HN 0.899 nan 8.190 nan 0.000 0.475 23 G N 3.747 112.507 108.800 -0.067 0.000 2.272 23 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.280 23 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.280 23 G C 0.326 175.164 174.900 -0.104 0.000 1.067 23 G CA 0.402 45.455 45.100 -0.078 0.000 0.902 23 G HN 0.977 nan 8.290 nan 0.000 0.500 24 S N -0.656 114.982 115.700 -0.103 0.000 2.549 24 S HA 0.282 4.751 4.470 -0.001 0.000 0.286 24 S C 0.486 174.967 174.600 -0.199 0.000 1.314 24 S CA 0.309 58.435 58.200 -0.124 0.000 1.062 24 S CB 0.704 63.841 63.200 -0.104 0.000 0.865 24 S HN 0.445 nan 8.310 nan 0.000 0.498 25 D N 3.151 123.424 120.400 -0.211 0.000 2.453 25 D HA 0.180 4.819 4.640 -0.001 0.000 0.223 25 D C 0.396 176.403 176.300 -0.488 0.000 1.183 25 D CA 0.264 54.061 54.000 -0.339 0.000 0.933 25 D CB -0.485 40.216 40.800 -0.165 0.000 1.038 25 D HN 0.712 nan 8.370 nan 0.000 0.513 26 H N 2.651 121.455 119.070 -0.443 0.000 3.211 26 H HA -0.257 4.298 4.556 -0.001 0.000 0.240 26 H C 1.025 176.003 175.328 -0.583 0.000 1.148 26 H CA 0.804 56.449 56.048 -0.672 0.000 1.160 26 H CB -1.775 27.181 29.762 -1.345 0.000 1.232 26 H HN 0.637 nan 8.280 nan 0.000 0.321 27 A N -1.078 121.575 122.820 -0.278 0.000 2.847 27 A HA -0.332 3.988 4.320 -0.001 0.000 0.263 27 A C 1.150 178.715 177.584 -0.031 0.000 1.391 27 A CA 1.704 53.658 52.037 -0.138 0.000 0.866 27 A CB -2.442 16.500 19.000 -0.098 0.000 1.057 27 A HN 0.477 nan 8.150 nan 0.000 0.673 28 Y N -1.508 118.773 120.300 -0.032 0.000 2.263 28 Y HA 0.037 4.587 4.550 -0.001 0.000 0.292 28 Y C 2.227 178.082 175.900 -0.076 0.000 1.130 28 Y CA 1.361 59.423 58.100 -0.065 0.000 1.179 28 Y CB -0.715 37.732 38.460 -0.023 0.000 0.998 28 Y HN 0.592 nan 8.280 nan 0.000 0.532 29 L N 1.488 122.769 121.223 0.096 0.000 1.976 29 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 29 L C -0.604 176.266 176.870 0.001 0.000 1.071 29 L CA 1.920 56.779 54.840 0.031 0.000 0.746 29 L CB -1.851 40.213 42.059 0.008 0.000 0.890 29 L HN -0.037 nan 8.230 nan 0.000 0.432 30 P HA -0.186 nan 4.420 nan 0.000 0.215 30 P C 2.173 179.456 177.300 -0.029 0.000 1.153 30 P CA 1.881 64.967 63.100 -0.023 0.000 0.853 30 P CB -0.118 31.564 31.700 -0.030 0.000 0.788 31 I N -0.013 120.531 120.570 -0.043 0.000 2.127 31 I HA -0.277 3.892 4.170 -0.001 0.000 0.241 31 I C 2.728 178.797 176.117 -0.080 0.000 1.075 31 I CA 1.835 63.078 61.300 -0.093 0.000 1.334 31 I CB -0.761 37.112 38.000 -0.212 0.000 1.040 31 I HN -0.002 nan 8.210 nan 0.000 0.405 32 E N 1.574 121.737 120.200 -0.062 0.000 2.049 32 E HA -0.236 4.113 4.350 -0.001 0.000 0.198 32 E C 2.116 178.700 176.600 -0.027 0.000 1.007 32 E CA 1.737 58.110 56.400 -0.044 0.000 0.809 32 E CB -0.459 29.223 29.700 -0.031 0.000 0.749 32 E HN 0.427 nan 8.360 nan 0.000 0.450 33 L N -0.491 120.720 121.223 -0.021 0.000 2.083 33 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 33 L C 2.446 179.309 176.870 -0.012 0.000 1.083 33 L CA 0.921 55.752 54.840 -0.015 0.000 0.752 33 L CB -0.297 41.754 42.059 -0.013 0.000 0.899 33 L HN 0.119 nan 8.230 nan 0.000 0.433 34 V N -0.635 119.272 119.914 -0.012 0.000 2.488 34 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 34 V C 2.279 178.374 176.094 0.001 0.000 1.046 34 V CA 1.387 63.684 62.300 -0.004 0.000 1.053 34 V CB -0.338 31.484 31.823 -0.002 0.000 0.679 34 V HN 0.422 nan 8.190 nan 0.000 0.458 35 E N 0.790 120.989 120.200 -0.001 0.000 2.110 35 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 35 E C 2.174 178.777 176.600 0.005 0.000 0.988 35 E CA 1.202 57.609 56.400 0.011 0.000 0.804 35 E CB -0.152 29.561 29.700 0.022 0.000 0.745 35 E HN 0.635 nan 8.360 nan 0.000 0.458 36 R N -0.145 120.353 120.500 -0.003 0.000 2.310 36 R HA 0.125 4.464 4.340 -0.001 0.000 0.202 36 R C 0.980 177.278 176.300 -0.005 0.000 0.933 36 R CA 0.744 56.840 56.100 -0.006 0.000 1.054 36 R CB 0.190 30.483 30.300 -0.012 0.000 0.985 36 R HN 0.134 nan 8.270 nan 0.000 0.489 37 G N 1.582 110.381 108.800 -0.002 0.000 2.136 37 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.242 37 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.242 37 G C 0.566 175.465 174.900 -0.002 0.000 0.989 37 G CA 0.523 45.622 45.100 -0.001 0.000 0.682 37 G HN 0.528 nan 8.290 nan 0.000 0.522 38 Q N -0.257 119.540 119.800 -0.005 0.000 2.302 38 Q HA 0.367 4.706 4.340 -0.001 0.000 0.202 38 Q C 1.499 177.497 176.000 -0.002 0.000 0.936 38 Q CA 1.094 56.894 55.803 -0.006 0.000 0.886 38 Q CB 0.073 28.804 28.738 -0.011 0.000 0.986 38 Q HN 1.039 nan 8.270 nan 0.000 0.487 39 I N -3.535 117.034 120.570 -0.002 0.000 3.042 39 I HA 0.465 4.634 4.170 -0.001 0.000 0.310 39 I C 0.049 176.167 176.117 0.003 0.000 1.117 39 I CA -0.950 60.350 61.300 0.001 0.000 1.003 39 I CB 1.803 39.802 38.000 -0.002 0.000 1.228 39 I HN -0.311 nan 8.210 nan 0.000 0.443 40 K N 2.276 122.679 120.400 0.006 0.000 2.186 40 K HA 0.207 4.527 4.320 -0.001 0.000 0.202 40 K C 0.115 176.720 176.600 0.009 0.000 1.052 40 K CA 1.472 57.764 56.287 0.009 0.000 0.965 40 K CB -0.018 32.489 32.500 0.012 0.000 0.746 40 K HN 0.970 nan 8.250 nan 0.000 0.457 41 S N -2.857 112.847 115.700 0.007 0.000 2.688 41 S HA 0.717 5.187 4.470 -0.001 0.000 0.266 41 S C -1.495 173.106 174.600 0.001 0.000 1.061 41 S CA -0.693 57.511 58.200 0.007 0.000 0.844 41 S CB 0.574 63.782 63.200 0.013 0.000 1.103 41 S HN 0.310 nan 8.310 nan 0.000 0.471 42 A N 0.171 122.992 122.820 0.000 0.000 2.610 42 A HA 0.855 5.174 4.320 -0.001 0.000 0.291 42 A C -1.723 175.859 177.584 -0.003 0.000 1.086 42 A CA -0.815 51.217 52.037 -0.009 0.000 0.677 42 A CB 1.048 20.036 19.000 -0.019 0.000 1.278 42 A HN 1.015 nan 8.150 nan 0.000 0.414 43 I N 0.770 121.334 120.570 -0.011 0.000 2.465 43 I HA 0.589 4.759 4.170 -0.001 0.000 0.291 43 I C 0.302 176.407 176.117 -0.020 0.000 1.014 43 I CA -0.556 60.744 61.300 0.001 0.000 1.093 43 I CB 2.131 40.145 38.000 0.022 0.000 1.267 43 I HN 0.774 nan 8.210 nan 0.000 0.431 44 A N 4.896 127.709 122.820 -0.011 0.000 2.256 44 A HA 0.739 5.059 4.320 -0.001 0.000 0.317 44 A C 0.154 177.741 177.584 0.004 0.000 1.318 44 A CA -0.477 51.545 52.037 -0.025 0.000 0.894 44 A CB 0.533 19.507 19.000 -0.043 0.000 1.165 44 A HN 0.820 nan 8.150 nan 0.000 0.525 45 G N 1.742 110.539 108.800 -0.006 0.000 2.356 45 G HA2 0.570 4.529 3.960 -0.001 0.000 0.298 45 G HA3 0.570 4.529 3.960 -0.001 0.000 0.298 45 G C -0.654 174.254 174.900 0.013 0.000 1.145 45 G CA -0.263 44.848 45.100 0.019 0.000 0.850 45 G HN 0.614 nan 8.290 nan 0.000 0.487 46 E N 1.655 121.884 120.200 0.049 0.000 2.275 46 E HA 0.166 4.515 4.350 -0.001 0.000 0.270 46 E C 0.152 176.761 176.600 0.016 0.000 0.882 46 E CA -0.838 55.584 56.400 0.038 0.000 0.758 46 E CB 2.073 31.842 29.700 0.115 0.000 1.195 46 E HN 0.223 nan 8.360 nan 0.000 0.419 47 V N 2.620 122.527 119.914 -0.012 0.000 3.174 47 V HA 0.083 4.202 4.120 -0.001 0.000 0.254 47 V C 0.545 176.619 176.094 -0.034 0.000 1.120 47 V CA 0.565 62.847 62.300 -0.030 0.000 1.114 47 V CB 0.931 32.735 31.823 -0.032 0.000 0.756 47 V HN 0.401 nan 8.190 nan 0.000 0.467 48 V N -0.221 119.683 119.914 -0.017 0.000 2.732 48 V HA 0.479 4.598 4.120 -0.001 0.000 0.310 48 V C 1.253 177.362 176.094 0.026 0.000 1.053 48 V CA 0.226 62.519 62.300 -0.011 0.000 0.957 48 V CB 1.853 33.667 31.823 -0.014 0.000 1.018 48 V HN 0.476 nan 8.190 nan 0.000 0.452 49 E N 4.118 124.331 120.200 0.021 0.000 2.051 49 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 49 E C 1.715 178.388 176.600 0.121 0.000 0.991 49 E CA 2.364 58.804 56.400 0.067 0.000 0.799 49 E CB -0.821 28.898 29.700 0.031 0.000 0.748 49 E HN 0.959 nan 8.360 nan 0.000 0.449 50 G N 0.819 109.657 108.800 0.064 0.000 2.587 50 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 50 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 50 G C -0.643 174.281 174.900 0.041 0.000 1.240 50 G CA 1.178 46.309 45.100 0.050 0.000 0.794 50 G HN 0.353 nan 8.290 nan 0.000 0.580 51 P HA -0.175 nan 4.420 nan 0.000 0.215 51 P C 1.546 178.840 177.300 -0.010 0.000 1.157 51 P CA 1.242 64.304 63.100 -0.065 0.000 0.874 51 P CB -0.196 31.447 31.700 -0.096 0.000 0.790 52 Y N 0.907 121.168 120.300 -0.065 0.000 2.040 52 Y HA -0.307 4.243 4.550 -0.001 0.000 0.275 52 Y C 2.338 178.222 175.900 -0.027 0.000 1.171 52 Y CA 1.921 59.994 58.100 -0.045 0.000 1.123 52 Y CB -1.011 37.431 38.460 -0.031 0.000 0.963 52 Y HN -0.067 nan 8.280 nan 0.000 0.493 53 Q N -0.424 119.361 119.800 -0.026 0.000 2.124 53 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 53 Q C 2.659 178.578 176.000 -0.135 0.000 0.977 53 Q CA 1.600 57.320 55.803 -0.139 0.000 0.850 53 Q CB -0.780 27.975 28.738 0.029 0.000 0.901 53 Q HN 0.540 nan 8.270 nan 0.000 0.429 54 S N 0.377 116.044 115.700 -0.055 0.000 2.368 54 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 54 S C 1.985 176.550 174.600 -0.058 0.000 1.030 54 S CA 1.221 59.420 58.200 -0.001 0.000 0.999 54 S CB -0.061 63.224 63.200 0.142 0.000 0.844 54 S HN 0.401 nan 8.310 nan 0.000 0.459 55 A N 0.865 123.604 122.820 -0.135 0.000 1.902 55 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 55 A C 2.358 179.838 177.584 -0.174 0.000 1.181 55 A CA 1.706 53.649 52.037 -0.158 0.000 0.623 55 A CB -1.084 17.815 19.000 -0.168 0.000 0.818 55 A HN 0.460 nan 8.150 nan 0.000 0.443 56 V N 0.529 120.261 119.914 -0.303 0.000 2.287 56 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 56 V C 2.565 178.584 176.094 -0.124 0.000 1.053 56 V CA 2.261 64.395 62.300 -0.276 0.000 1.027 56 V CB -0.588 30.977 31.823 -0.430 0.000 0.646 56 V HN 0.429 nan 8.190 nan 0.000 0.447 57 K N 0.311 120.654 120.400 -0.094 0.000 2.057 57 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 57 K C 1.892 178.510 176.600 0.031 0.000 1.050 57 K CA 1.536 57.808 56.287 -0.026 0.000 0.935 57 K CB -0.841 31.650 32.500 -0.014 0.000 0.715 57 K HN 0.549 nan 8.250 nan 0.000 0.439 58 N N 0.509 119.240 118.700 0.052 0.000 2.149 58 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 58 N C 1.799 177.409 175.510 0.167 0.000 1.019 58 N CA 1.053 54.195 53.050 0.153 0.000 0.857 58 N CB -0.132 38.454 38.487 0.164 0.000 0.997 58 N HN -0.118 nan 8.380 nan 0.000 0.426 59 V N 1.271 121.219 119.914 0.057 0.000 2.307 59 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 59 V C 1.938 178.078 176.094 0.077 0.000 1.045 59 V CA 1.595 63.924 62.300 0.050 0.000 1.024 59 V CB -0.439 31.381 31.823 -0.005 0.000 0.651 59 V HN 0.327 nan 8.190 nan 0.000 0.449 60 E N 0.458 120.683 120.200 0.042 0.000 2.058 60 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 60 E C 2.316 178.943 176.600 0.044 0.000 0.997 60 E CA 1.417 57.836 56.400 0.031 0.000 0.801 60 E CB -0.381 29.323 29.700 0.006 0.000 0.746 60 E HN 0.595 nan 8.360 nan 0.000 0.450 61 A N 1.062 123.921 122.820 0.064 0.000 1.940 61 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 61 A C 1.522 179.072 177.584 -0.056 0.000 1.176 61 A CA 1.675 53.720 52.037 0.014 0.000 0.631 61 A CB -0.694 18.324 19.000 0.030 0.000 0.814 61 A HN 0.248 nan 8.150 nan 0.000 0.446 62 H N -1.289 117.787 119.070 0.009 0.000 2.547 62 H HA 0.343 4.899 4.556 -0.001 0.000 0.266 62 H C 1.488 176.818 175.328 0.003 0.000 0.988 62 H CA 0.485 56.537 56.048 0.007 0.000 1.147 62 H CB -0.037 29.735 29.762 0.017 0.000 1.365 62 H HN 0.616 nan 8.280 nan 0.000 0.589 63 G N 0.777 109.623 108.800 0.077 0.000 2.221 63 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.265 63 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.265 63 G C 0.420 175.351 174.900 0.051 0.000 1.041 63 G CA 0.440 45.566 45.100 0.044 0.000 0.807 63 G HN 0.461 nan 8.290 nan 0.000 0.502 64 L N -1.118 120.142 121.223 0.062 0.000 3.066 64 L HA 0.257 4.597 4.340 -0.001 0.000 0.265 64 L C 2.074 178.961 176.870 0.028 0.000 1.232 64 L CA -0.199 54.668 54.840 0.045 0.000 1.031 64 L CB 0.162 42.251 42.059 0.050 0.000 1.379 64 L HN 0.179 nan 8.230 nan 0.000 0.563 65 K N 0.117 120.532 120.400 0.024 0.000 2.211 65 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 65 K C 1.299 177.910 176.600 0.017 0.000 1.047 65 K CA 0.929 57.226 56.287 0.016 0.000 0.935 65 K CB 0.131 32.639 32.500 0.014 0.000 0.728 65 K HN 0.243 nan 8.250 nan 0.000 0.452 66 E N 0.739 120.950 120.200 0.018 0.000 2.427 66 E HA -0.053 4.296 4.350 -0.001 0.000 0.196 66 E C 1.126 177.736 176.600 0.017 0.000 1.028 66 E CA 0.843 57.253 56.400 0.017 0.000 0.864 66 E CB 0.310 30.020 29.700 0.016 0.000 0.813 66 E HN 0.343 nan 8.360 nan 0.000 0.514 67 K N -0.280 120.130 120.400 0.017 0.000 2.464 67 K HA 0.304 4.624 4.320 -0.001 0.000 0.206 67 K C 0.494 177.101 176.600 0.011 0.000 1.186 67 K CA 0.130 56.425 56.287 0.015 0.000 0.990 67 K CB 1.560 34.069 32.500 0.014 0.000 1.003 67 K HN -0.038 nan 8.250 nan 0.000 0.562 68 I N 2.245 122.821 120.570 0.010 0.000 2.468 68 I HA 0.188 4.358 4.170 -0.001 0.000 0.285 68 I C -0.820 175.301 176.117 0.007 0.000 1.039 68 I CA -0.684 60.618 61.300 0.004 0.000 1.074 68 I CB 1.961 39.958 38.000 -0.006 0.000 1.228 68 I HN -0.073 nan 8.210 nan 0.000 0.436 69 Q N 4.556 124.365 119.800 0.015 0.000 2.235 69 Q HA 0.589 4.929 4.340 -0.001 0.000 0.250 69 Q C -0.939 175.078 176.000 0.027 0.000 0.909 69 Q CA -0.667 55.152 55.803 0.027 0.000 0.910 69 Q CB 2.806 31.570 28.738 0.043 0.000 1.223 69 Q HN 0.419 nan 8.270 nan 0.000 0.432 70 V N 2.951 122.888 119.914 0.038 0.000 2.448 70 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 70 V C -0.354 175.864 176.094 0.206 0.000 1.025 70 V CA -0.756 61.577 62.300 0.056 0.000 0.859 70 V CB 1.469 33.243 31.823 -0.081 0.000 0.988 70 V HN 0.687 nan 8.190 nan 0.000 0.431 71 R N 3.345 123.973 120.500 0.213 0.000 2.621 71 R HA 0.616 4.955 4.340 -0.001 0.000 0.292 71 R C -1.370 175.016 176.300 0.143 0.000 0.969 71 R CA -0.969 55.245 56.100 0.189 0.000 0.887 71 R CB 2.501 32.862 30.300 0.100 0.000 1.180 71 R HN 0.570 nan 8.270 nan 0.000 0.450 72 L N 2.632 123.823 121.223 -0.054 0.000 2.268 72 L HA 0.681 5.020 4.340 -0.001 0.000 0.289 72 L C -1.000 175.807 176.870 -0.106 0.000 1.064 72 L CA 0.346 55.058 54.840 -0.213 0.000 0.824 72 L CB 0.900 42.608 42.059 -0.585 0.000 1.202 72 L HN 0.843 nan 8.230 nan 0.000 0.433 73 A N 3.955 126.745 122.820 -0.050 0.000 2.581 73 A HA 0.425 4.744 4.320 -0.001 0.000 0.294 73 A C -1.513 176.063 177.584 -0.014 0.000 1.035 73 A CA -0.840 51.181 52.037 -0.026 0.000 0.684 73 A CB 0.641 19.642 19.000 0.001 0.000 1.282 73 A HN 0.586 nan 8.150 nan 0.000 0.417 74 N N 0.612 119.304 118.700 -0.013 0.000 2.422 74 N HA 0.513 5.252 4.740 -0.001 0.000 0.264 74 N C 1.088 176.597 175.510 -0.001 0.000 1.063 74 N CA 1.799 54.841 53.050 -0.014 0.000 0.959 74 N CB 1.001 39.476 38.487 -0.020 0.000 1.087 74 N HN 2.014 nan 8.380 nan 0.000 0.483 75 G N 2.846 111.641 108.800 -0.009 0.000 2.651 75 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.315 75 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.315 75 G C 0.814 175.739 174.900 0.042 0.000 1.258 75 G CA 0.593 45.689 45.100 -0.008 0.000 1.002 75 G HN 0.578 nan 8.290 nan 0.000 0.551 76 L N 1.730 123.001 121.223 0.080 0.000 2.552 76 L HA 0.200 4.539 4.340 -0.001 0.000 0.227 76 L C 3.259 180.268 176.870 0.232 0.000 1.146 76 L CA 1.087 56.064 54.840 0.229 0.000 0.858 76 L CB -0.633 41.593 42.059 0.278 0.000 0.969 76 L HN 0.702 nan 8.230 nan 0.000 0.451 77 A N 0.641 123.523 122.820 0.105 0.000 2.131 77 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 77 A C 2.427 180.067 177.584 0.094 0.000 1.158 77 A CA 1.483 53.558 52.037 0.063 0.000 0.665 77 A CB -0.366 18.648 19.000 0.023 0.000 0.795 77 A HN 0.411 nan 8.150 nan 0.000 0.460 78 A N -1.047 121.863 122.820 0.150 0.000 2.209 78 A HA 0.373 4.692 4.320 -0.001 0.000 0.212 78 A C 0.667 178.406 177.584 0.258 0.000 1.158 78 A CA 0.872 53.001 52.037 0.153 0.000 0.742 78 A CB -0.588 18.474 19.000 0.104 0.000 0.790 78 A HN 1.068 nan 8.150 nan 0.000 0.472 79 F N -3.061 116.891 119.950 0.003 0.000 2.664 79 F HA 0.837 5.363 4.527 -0.001 0.000 0.317 79 F C -1.017 174.790 175.800 0.011 0.000 1.108 79 F CA -1.277 56.728 58.000 0.009 0.000 0.957 79 F CB 1.210 40.216 39.000 0.010 0.000 1.365 79 F HN -0.129 nan 8.300 nan 0.000 0.475 80 E N 0.461 120.498 120.200 -0.271 0.000 2.429 80 E HA 0.171 4.521 4.350 -0.001 0.000 0.276 80 E C -0.057 176.399 176.600 -0.240 0.000 0.953 80 E CA -0.650 55.541 56.400 -0.349 0.000 0.787 80 E CB 1.766 31.387 29.700 -0.131 0.000 1.307 80 E HN 0.686 nan 8.360 nan 0.000 0.458 81 E N 0.391 120.472 120.200 -0.197 0.000 2.130 81 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 81 E C 1.612 178.214 176.600 0.003 0.000 0.998 81 E CA 1.558 57.916 56.400 -0.071 0.000 0.806 81 E CB -0.204 29.465 29.700 -0.052 0.000 0.738 81 E HN 0.535 nan 8.360 nan 0.000 0.459 82 T N 0.964 115.513 114.554 -0.007 0.000 2.962 82 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 82 T C 1.094 175.823 174.700 0.048 0.000 1.088 82 T CA 1.024 63.135 62.100 0.018 0.000 1.127 82 T CB -0.071 68.802 68.868 0.008 0.000 0.883 82 T HN 0.043 nan 8.240 nan 0.000 0.493 83 D N 1.139 121.587 120.400 0.079 0.000 2.310 83 D HA -0.052 4.587 4.640 -0.001 0.000 0.212 83 D C 0.956 177.327 176.300 0.118 0.000 0.965 83 D CA 0.513 54.583 54.000 0.117 0.000 0.879 83 D CB -0.054 40.858 40.800 0.186 0.000 0.921 83 D HN 0.516 nan 8.370 nan 0.000 0.510 84 Q N -0.569 119.306 119.800 0.124 0.000 2.494 84 Q HA -0.166 4.174 4.340 -0.001 0.000 0.272 84 Q C -0.256 175.809 176.000 0.109 0.000 1.145 84 Q CA 0.191 56.057 55.803 0.105 0.000 0.943 84 Q CB -2.332 26.447 28.738 0.069 0.000 1.338 84 Q HN 0.197 nan 8.270 nan 0.000 0.492 85 V N 1.802 121.811 119.914 0.158 0.000 2.599 85 V HA -0.026 4.093 4.120 -0.001 0.000 0.300 85 V C 1.639 177.769 176.094 0.059 0.000 1.034 85 V CA 1.447 63.791 62.300 0.073 0.000 1.115 85 V CB 1.380 33.195 31.823 -0.014 0.000 0.934 85 V HN 0.597 nan 8.190 nan 0.000 0.485 86 S N 3.181 118.894 115.700 0.022 0.000 2.505 86 S HA 0.273 4.743 4.470 -0.001 0.000 0.216 86 S C 0.096 174.699 174.600 0.006 0.000 1.018 86 S CA -0.219 57.999 58.200 0.030 0.000 0.911 86 S CB 0.609 63.829 63.200 0.032 0.000 0.818 86 S HN 0.409 nan 8.310 nan 0.000 0.497 87 V N 1.779 121.674 119.914 -0.031 0.000 2.841 87 V HA 0.575 4.695 4.120 -0.001 0.000 0.310 87 V C -1.114 174.915 176.094 -0.108 0.000 1.090 87 V CA -0.794 61.478 62.300 -0.047 0.000 0.930 87 V CB 1.895 33.706 31.823 -0.021 0.000 1.014 87 V HN 0.370 nan 8.190 nan 0.000 0.425 88 I N 3.131 123.626 120.570 -0.125 0.000 2.498 88 I HA 0.561 4.730 4.170 -0.001 0.000 0.290 88 I C -0.096 175.948 176.117 -0.122 0.000 1.032 88 I CA -0.371 60.826 61.300 -0.172 0.000 1.073 88 I CB 2.658 40.515 38.000 -0.239 0.000 1.251 88 I HN 0.760 nan 8.210 nan 0.000 0.426 89 T N 4.503 118.992 114.554 -0.108 0.000 2.855 89 T HA 0.793 5.143 4.350 -0.001 0.000 0.281 89 T C -0.480 174.163 174.700 -0.095 0.000 1.007 89 T CA -0.651 61.400 62.100 -0.082 0.000 1.009 89 T CB 1.703 70.539 68.868 -0.054 0.000 0.983 89 T HN 0.369 nan 8.240 nan 0.000 0.455 90 I N 1.681 122.198 120.570 -0.088 0.000 2.531 90 I HA 0.615 4.784 4.170 -0.001 0.000 0.283 90 I C -0.404 175.671 176.117 -0.070 0.000 1.083 90 I CA -0.995 60.251 61.300 -0.091 0.000 1.071 90 I CB 1.437 39.369 38.000 -0.113 0.000 1.210 90 I HN 0.958 nan 8.210 nan 0.000 0.450 91 A N 3.628 126.410 122.820 -0.062 0.000 2.498 91 A HA 0.853 5.173 4.320 -0.001 0.000 0.298 91 A C 0.511 178.063 177.584 -0.052 0.000 1.075 91 A CA -0.081 51.926 52.037 -0.049 0.000 0.714 91 A CB 1.724 20.695 19.000 -0.049 0.000 1.299 91 A HN 1.257 nan 8.150 nan 0.000 0.407 92 G N -0.169 108.608 108.800 -0.038 0.000 2.149 92 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.235 92 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.235 92 G C -0.120 174.770 174.900 -0.017 0.000 1.018 92 G CA 0.760 45.839 45.100 -0.035 0.000 0.728 92 G HN 0.892 nan 8.290 nan 0.000 0.508 93 M N -0.230 119.362 119.600 -0.012 0.000 2.619 93 M HA 0.597 5.076 4.480 -0.001 0.000 0.297 93 M C 0.827 177.122 176.300 -0.008 0.000 1.229 93 M CA -0.417 54.871 55.300 -0.020 0.000 0.860 93 M CB 2.031 34.602 32.600 -0.048 0.000 1.741 93 M HN 0.286 nan 8.290 nan 0.000 0.462 94 G N 0.149 108.941 108.800 -0.013 0.000 2.484 94 G HA2 0.305 4.264 3.960 -0.001 0.000 0.235 94 G HA3 0.305 4.264 3.960 -0.001 0.000 0.235 94 G C 0.866 175.748 174.900 -0.030 0.000 1.282 94 G CA -0.008 45.085 45.100 -0.012 0.000 0.857 94 G HN 0.999 nan 8.290 nan 0.000 0.571 95 G N 0.830 109.618 108.800 -0.020 0.000 2.432 95 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.219 95 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.219 95 G C 1.754 176.612 174.900 -0.071 0.000 1.135 95 G CA 0.341 45.421 45.100 -0.033 0.000 0.767 95 G HN 0.579 nan 8.290 nan 0.000 0.550 96 R N -0.702 119.763 120.500 -0.059 0.000 2.153 96 R HA 0.093 4.433 4.340 -0.001 0.000 0.218 96 R C 2.342 178.566 176.300 -0.127 0.000 1.072 96 R CA 0.579 56.629 56.100 -0.084 0.000 0.990 96 R CB -0.307 29.969 30.300 -0.041 0.000 0.889 96 R HN 0.419 nan 8.270 nan 0.000 0.452 97 L N 0.978 122.139 121.223 -0.103 0.000 2.156 97 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 97 L C 1.861 178.634 176.870 -0.162 0.000 1.095 97 L CA 1.445 56.216 54.840 -0.114 0.000 0.770 97 L CB -0.171 41.841 42.059 -0.078 0.000 0.914 97 L HN 0.040 nan 8.230 nan 0.000 0.439 98 I N -0.154 120.315 120.570 -0.169 0.000 2.179 98 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 98 I C 2.614 178.505 176.117 -0.376 0.000 1.088 98 I CA 1.138 62.308 61.300 -0.217 0.000 1.357 98 I CB -0.772 37.129 38.000 -0.166 0.000 1.051 98 I HN 0.369 nan 8.210 nan 0.000 0.409 99 A N 0.852 123.392 122.820 -0.465 0.000 1.908 99 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 99 A C 2.470 179.557 177.584 -0.829 0.000 1.181 99 A CA 1.813 53.305 52.037 -0.908 0.000 0.627 99 A CB -0.696 17.836 19.000 -0.779 0.000 0.818 99 A HN 0.348 nan 8.150 nan 0.000 0.445 100 R N -0.397 119.843 120.500 -0.433 0.000 2.081 100 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 100 R C 1.958 178.113 176.300 -0.242 0.000 1.131 100 R CA 1.758 57.693 56.100 -0.276 0.000 0.960 100 R CB -0.393 29.813 30.300 -0.157 0.000 0.856 100 R HN 0.553 nan 8.270 nan 0.000 0.436 101 I N 0.876 121.306 120.570 -0.233 0.000 2.286 101 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 101 I C 2.160 178.169 176.117 -0.179 0.000 1.115 101 I CA 1.101 62.302 61.300 -0.165 0.000 1.392 101 I CB -0.120 37.794 38.000 -0.143 0.000 1.065 101 I HN 0.238 nan 8.210 nan 0.000 0.418 102 L N 0.137 121.156 121.223 -0.339 0.000 2.056 102 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 102 L C 2.583 179.384 176.870 -0.115 0.000 1.078 102 L CA 1.323 55.986 54.840 -0.295 0.000 0.749 102 L CB -0.510 41.166 42.059 -0.638 0.000 0.901 102 L HN 0.255 nan 8.230 nan 0.000 0.433 103 E N 0.809 120.861 120.200 -0.246 0.000 2.031 103 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 103 E C 1.968 178.623 176.600 0.092 0.000 0.994 103 E CA 1.440 57.889 56.400 0.082 0.000 0.800 103 E CB -0.014 29.711 29.700 0.041 0.000 0.752 103 E HN 0.377 nan 8.360 nan 0.000 0.447 104 E N -0.621 119.589 120.200 0.017 0.000 2.160 104 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 104 E C 1.329 177.961 176.600 0.054 0.000 0.991 104 E CA 1.006 57.425 56.400 0.032 0.000 0.810 104 E CB -0.116 29.585 29.700 0.002 0.000 0.742 104 E HN 0.395 nan 8.360 nan 0.000 0.466 105 G N 0.729 109.572 108.800 0.071 0.000 3.707 105 G HA2 0.107 4.066 3.960 -0.001 0.000 0.286 105 G HA3 0.107 4.066 3.960 -0.001 0.000 0.286 105 G C 1.052 176.041 174.900 0.149 0.000 1.112 105 G CA -0.331 44.830 45.100 0.102 0.000 0.861 105 G HN 0.049 nan 8.290 nan 0.000 0.534 106 L N 1.190 122.519 121.223 0.177 0.000 2.079 106 L HA 0.066 4.405 4.340 -0.001 0.000 0.210 106 L C 2.519 179.510 176.870 0.201 0.000 1.081 106 L CA 2.277 57.270 54.840 0.256 0.000 0.752 106 L CB -0.484 41.757 42.059 0.304 0.000 0.896 106 L HN 0.165 nan 8.230 nan 0.000 0.433 107 G N -1.150 107.726 108.800 0.127 0.000 2.535 107 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 107 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 107 G C 1.489 176.424 174.900 0.057 0.000 1.122 107 G CA 0.734 45.882 45.100 0.079 0.000 0.769 107 G HN 0.488 nan 8.290 nan 0.000 0.549 108 K N -0.577 119.864 120.400 0.070 0.000 2.358 108 K HA 0.364 4.683 4.320 -0.001 0.000 0.200 108 K C 1.675 178.393 176.600 0.197 0.000 1.030 108 K CA -0.266 56.028 56.287 0.011 0.000 1.097 108 K CB 0.400 32.745 32.500 -0.258 0.000 0.862 108 K HN 0.222 nan 8.250 nan 0.000 0.534 109 L N 0.332 121.713 121.223 0.264 0.000 2.446 109 L HA 0.105 4.445 4.340 -0.001 0.000 0.219 109 L C 2.293 179.330 176.870 0.277 0.000 1.116 109 L CA 0.208 55.250 54.840 0.337 0.000 0.844 109 L CB -0.261 42.054 42.059 0.427 0.000 0.970 109 L HN 0.140 nan 8.230 nan 0.000 0.457 110 A N 0.509 123.443 122.820 0.190 0.000 1.940 110 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 110 A C 1.898 179.557 177.584 0.125 0.000 1.176 110 A CA 1.998 54.112 52.037 0.129 0.000 0.631 110 A CB -0.464 18.579 19.000 0.071 0.000 0.814 110 A HN 0.401 nan 8.150 nan 0.000 0.446 111 N N -0.644 118.136 118.700 0.133 0.000 2.268 111 N HA 0.129 4.868 4.740 -0.001 0.000 0.204 111 N C -0.584 175.007 175.510 0.136 0.000 1.124 111 N CA 0.025 53.144 53.050 0.116 0.000 0.838 111 N CB 0.075 38.620 38.487 0.097 0.000 0.994 111 N HN 0.117 nan 8.380 nan 0.000 0.489 112 V N 1.102 121.115 119.914 0.166 0.000 2.465 112 V HA 0.156 4.276 4.120 -0.001 0.000 0.279 112 V C 1.089 177.254 176.094 0.118 0.000 1.045 112 V CA -0.381 62.001 62.300 0.136 0.000 0.938 112 V CB 1.658 33.563 31.823 0.137 0.000 0.986 112 V HN 0.236 nan 8.190 nan 0.000 0.467 113 E N 3.258 123.507 120.200 0.082 0.000 2.107 113 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 113 E C 0.972 177.617 176.600 0.076 0.000 0.982 113 E CA 0.662 57.108 56.400 0.076 0.000 0.809 113 E CB 0.378 30.111 29.700 0.055 0.000 0.756 113 E HN 0.540 nan 8.360 nan 0.000 0.459 114 R N 0.241 120.770 120.500 0.047 0.000 2.626 114 R HA 0.318 4.657 4.340 -0.001 0.000 0.274 114 R C -2.032 174.252 176.300 -0.025 0.000 1.031 114 R CA -0.642 55.470 56.100 0.020 0.000 0.898 114 R CB 1.036 31.345 30.300 0.016 0.000 1.222 114 R HN -0.088 nan 8.270 nan 0.000 0.455 115 L N 5.188 126.374 121.223 -0.062 0.000 2.341 115 L HA 0.571 4.910 4.340 -0.001 0.000 0.278 115 L C -0.478 176.324 176.870 -0.114 0.000 1.005 115 L CA -0.566 54.206 54.840 -0.113 0.000 0.818 115 L CB 1.768 43.715 42.059 -0.188 0.000 1.259 115 L HN 0.559 nan 8.230 nan 0.000 0.418 116 I N 4.623 125.132 120.570 -0.101 0.000 2.382 116 I HA 0.475 4.644 4.170 -0.001 0.000 0.286 116 I C -0.830 175.235 176.117 -0.086 0.000 1.002 116 I CA -0.439 60.802 61.300 -0.099 0.000 1.135 116 I CB 1.355 39.334 38.000 -0.036 0.000 1.288 116 I HN 0.301 nan 8.210 nan 0.000 0.448 117 L N 6.471 127.641 121.223 -0.088 0.000 2.356 117 L HA 0.499 4.838 4.340 -0.001 0.000 0.277 117 L C -0.537 176.316 176.870 -0.028 0.000 0.996 117 L CA -0.681 54.118 54.840 -0.068 0.000 0.822 117 L CB 1.866 43.877 42.059 -0.080 0.000 1.256 117 L HN 0.592 nan 8.230 nan 0.000 0.413 118 Q N 4.301 124.094 119.800 -0.012 0.000 2.607 118 Q HA 0.439 4.778 4.340 -0.001 0.000 0.247 118 Q C -2.744 173.282 176.000 0.043 0.000 1.033 118 Q CA -1.621 54.202 55.803 0.032 0.000 0.769 118 Q CB 1.609 30.366 28.738 0.032 0.000 1.169 118 Q HN 0.247 nan 8.270 nan 0.000 0.508 119 P HA 0.129 nan 4.420 nan 0.000 0.279 119 P C -0.552 176.804 177.300 0.093 0.000 1.239 119 P CA -0.265 62.861 63.100 0.045 0.000 0.789 119 P CB 1.174 32.895 31.700 0.034 0.000 0.933 120 N N 1.580 120.330 118.700 0.084 0.000 2.463 120 N HA -0.028 4.711 4.740 -0.001 0.000 0.181 120 N C 0.358 175.889 175.510 0.035 0.000 1.078 120 N CA 0.692 53.809 53.050 0.111 0.000 0.902 120 N CB -0.294 38.260 38.487 0.112 0.000 0.970 120 N HN 0.635 nan 8.380 nan 0.000 0.451 121 N N -2.102 116.613 118.700 0.025 0.000 3.356 121 N HA 0.265 5.004 4.740 -0.001 0.000 0.246 121 N C -1.001 174.520 175.510 0.018 0.000 1.480 121 N CA -0.618 52.435 53.050 0.006 0.000 0.877 121 N CB 0.792 39.275 38.487 -0.006 0.000 1.431 121 N HN -0.347 nan 8.380 nan 0.000 0.500 122 R N -0.962 119.550 120.500 0.021 0.000 3.525 122 R HA -0.156 4.184 4.340 -0.001 0.000 0.276 122 R C -0.096 176.230 176.300 0.043 0.000 1.116 122 R CA 1.145 57.262 56.100 0.029 0.000 0.745 122 R CB -2.712 27.598 30.300 0.016 0.000 1.185 122 R HN 0.878 nan 8.270 nan 0.000 0.454 123 E N 0.473 120.709 120.200 0.059 0.000 2.110 123 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 123 E C 1.569 178.219 176.600 0.083 0.000 0.988 123 E CA 1.535 57.982 56.400 0.079 0.000 0.804 123 E CB -0.106 29.661 29.700 0.110 0.000 0.745 123 E HN 0.627 nan 8.360 nan 0.000 0.458 124 D N 1.413 121.854 120.400 0.069 0.000 2.092 124 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 124 D C 1.158 177.498 176.300 0.068 0.000 0.994 124 D CA 1.506 55.534 54.000 0.048 0.000 0.828 124 D CB -0.604 40.197 40.800 0.002 0.000 0.963 124 D HN 0.101 nan 8.370 nan 0.000 0.450 125 D N 0.134 120.576 120.400 0.070 0.000 2.178 125 D HA -0.106 4.534 4.640 -0.001 0.000 0.201 125 D C 2.223 178.609 176.300 0.143 0.000 0.980 125 D CA 0.397 54.455 54.000 0.097 0.000 0.842 125 D CB -0.283 40.562 40.800 0.075 0.000 0.948 125 D HN 0.210 nan 8.370 nan 0.000 0.472 126 L N 1.184 122.475 121.223 0.113 0.000 2.141 126 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 126 L C 2.111 179.115 176.870 0.222 0.000 1.094 126 L CA 1.450 56.377 54.840 0.144 0.000 0.763 126 L CB -0.221 41.877 42.059 0.065 0.000 0.908 126 L HN -0.172 nan 8.230 nan 0.000 0.437 127 R N -0.697 119.902 120.500 0.165 0.000 2.090 127 R HA -0.047 4.292 4.340 -0.001 0.000 0.228 127 R C 2.264 178.669 176.300 0.174 0.000 1.110 127 R CA 1.623 57.821 56.100 0.162 0.000 0.973 127 R CB -0.377 29.995 30.300 0.120 0.000 0.869 127 R HN 0.397 nan 8.270 nan 0.000 0.440 128 I N -0.728 119.941 120.570 0.165 0.000 2.179 128 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 128 I C 2.271 178.505 176.117 0.195 0.000 1.088 128 I CA 1.310 62.696 61.300 0.143 0.000 1.357 128 I CB -0.301 37.772 38.000 0.122 0.000 1.051 128 I HN 0.277 nan 8.210 nan 0.000 0.409 129 W N 1.512 122.886 121.300 0.124 0.000 2.335 129 W HA -0.229 4.430 4.660 -0.001 0.000 0.311 129 W C 2.293 178.986 176.519 0.290 0.000 1.213 129 W CA 1.647 59.111 57.345 0.198 0.000 1.274 129 W CB -0.319 29.195 29.460 0.090 0.000 1.148 129 W HN -0.020 nan 8.180 nan 0.000 0.498 130 L N 0.165 121.670 121.223 0.470 0.000 1.989 130 L HA -0.318 4.021 4.340 -0.001 0.000 0.211 130 L C 2.735 179.723 176.870 0.197 0.000 1.071 130 L CA 2.205 57.286 54.840 0.401 0.000 0.749 130 L CB -1.328 40.947 42.059 0.359 0.000 0.890 130 L HN 0.140 nan 8.230 nan 0.000 0.431 131 Q N 0.068 119.945 119.800 0.129 0.000 2.096 131 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 131 Q C 1.439 177.397 176.000 -0.070 0.000 0.982 131 Q CA 2.081 57.910 55.803 0.044 0.000 0.850 131 Q CB -0.030 28.732 28.738 0.039 0.000 0.901 131 Q HN 0.427 nan 8.270 nan 0.000 0.422 132 D N -0.642 119.678 120.400 -0.134 0.000 2.378 132 D HA -0.090 4.549 4.640 -0.001 0.000 0.227 132 D C 0.396 176.330 176.300 -0.610 0.000 1.012 132 D CA 0.805 54.616 54.000 -0.315 0.000 0.905 132 D CB 0.088 40.700 40.800 -0.313 0.000 0.895 132 D HN 0.468 nan 8.370 nan 0.000 0.532 133 H N -1.183 117.628 119.070 -0.432 0.000 2.649 133 H HA 0.310 4.866 4.556 -0.001 0.000 0.258 133 H C 0.940 175.982 175.328 -0.476 0.000 1.165 133 H CA 0.229 55.989 56.048 -0.481 0.000 1.006 133 H CB 1.032 30.294 29.762 -0.835 0.000 1.743 133 H HN 0.082 nan 8.280 nan 0.000 0.609 134 G N 1.178 109.781 108.800 -0.328 0.000 2.149 134 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.235 134 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.235 134 G C -0.490 174.060 174.900 -0.582 0.000 1.018 134 G CA -0.189 44.664 45.100 -0.412 0.000 0.728 134 G HN 0.175 nan 8.290 nan 0.000 0.508 135 F N 0.097 120.045 119.950 -0.002 0.000 2.522 135 F HA 0.690 5.216 4.527 -0.002 0.000 0.324 135 F C 0.472 176.299 175.800 0.045 0.000 1.077 135 F CA -0.858 57.167 58.000 0.042 0.000 0.944 135 F CB 1.838 40.895 39.000 0.094 0.000 1.175 135 F HN 0.341 nan 8.300 nan 0.000 0.468 136 Q N 1.778 121.730 119.800 0.254 0.000 2.377 136 Q HA 0.719 5.058 4.340 -0.001 0.000 0.271 136 Q C -1.291 174.816 176.000 0.178 0.000 1.077 136 Q CA -0.874 55.036 55.803 0.179 0.000 0.820 136 Q CB 2.580 31.395 28.738 0.129 0.000 1.347 136 Q HN 0.611 nan 8.270 nan 0.000 0.444 137 I N 2.508 123.189 120.570 0.186 0.000 2.441 137 I HA 0.051 4.220 4.170 -0.001 0.000 0.287 137 I C 0.819 177.050 176.117 0.190 0.000 1.049 137 I CA -0.428 60.970 61.300 0.164 0.000 1.381 137 I CB 1.461 39.600 38.000 0.232 0.000 1.409 137 I HN 0.747 nan 8.210 nan 0.000 0.523 138 V N 2.749 122.626 119.914 -0.063 0.000 3.477 138 V HA 0.711 4.830 4.120 -0.001 0.000 0.297 138 V C 0.343 175.967 176.094 -0.783 0.000 1.433 138 V CA 0.266 62.457 62.300 -0.182 0.000 1.052 138 V CB 0.087 31.867 31.823 -0.072 0.000 0.895 138 V HN 0.761 nan 8.190 nan 0.000 0.438 139 A N -0.102 122.138 122.820 -0.968 0.000 2.590 139 A HA 0.783 5.102 4.320 -0.001 0.000 0.294 139 A C -1.225 175.961 177.584 -0.663 0.000 1.046 139 A CA -0.560 50.831 52.037 -1.076 0.000 0.684 139 A CB 1.325 19.966 19.000 -0.598 0.000 1.279 139 A HN 0.394 nan 8.150 nan 0.000 0.415 140 E N 0.282 120.267 120.200 -0.359 0.000 2.356 140 E HA 0.717 5.067 4.350 -0.001 0.000 0.275 140 E C -1.225 175.426 176.600 0.085 0.000 0.904 140 E CA -0.792 55.566 56.400 -0.070 0.000 0.757 140 E CB 2.472 32.251 29.700 0.132 0.000 1.232 140 E HN 0.553 nan 8.360 nan 0.000 0.442 141 S N 1.252 117.038 115.700 0.144 0.000 2.595 141 S HA 0.662 5.131 4.470 -0.001 0.000 0.281 141 S C -1.075 173.660 174.600 0.225 0.000 1.117 141 S CA -0.696 57.639 58.200 0.225 0.000 0.873 141 S CB 1.593 64.982 63.200 0.314 0.000 1.108 141 S HN 0.526 nan 8.310 nan 0.000 0.477 142 I N 2.595 123.306 120.570 0.235 0.000 2.619 142 I HA 0.660 4.829 4.170 -0.001 0.000 0.292 142 I C -1.817 174.445 176.117 0.242 0.000 1.100 142 I CA -1.059 60.393 61.300 0.253 0.000 1.043 142 I CB 1.259 39.435 38.000 0.295 0.000 1.239 142 I HN 0.785 nan 8.210 nan 0.000 0.420 143 L N 3.923 125.302 121.223 0.260 0.000 2.303 143 L HA 0.744 5.084 4.340 -0.001 0.000 0.256 143 L C -1.135 175.907 176.870 0.286 0.000 1.034 143 L CA -0.601 54.383 54.840 0.241 0.000 0.832 143 L CB 1.781 43.953 42.059 0.188 0.000 1.403 143 L HN 0.626 nan 8.230 nan 0.000 0.419 144 E N 0.145 120.472 120.200 0.211 0.000 2.227 144 E HA 0.512 4.862 4.350 -0.001 0.000 0.268 144 E C -1.602 175.035 176.600 0.063 0.000 0.907 144 E CA -0.588 55.860 56.400 0.080 0.000 0.786 144 E CB 1.878 31.595 29.700 0.027 0.000 1.191 144 E HN 0.749 nan 8.360 nan 0.000 0.411 145 E N 2.753 122.974 120.200 0.035 0.000 2.313 145 E HA 0.419 4.769 4.350 -0.001 0.000 0.280 145 E C -1.152 175.459 176.600 0.019 0.000 0.898 145 E CA 0.052 56.491 56.400 0.065 0.000 0.803 145 E CB 1.256 31.028 29.700 0.120 0.000 1.286 145 E HN 0.758 nan 8.360 nan 0.000 0.401 146 A N 3.308 126.114 122.820 -0.023 0.000 2.783 146 A HA -0.166 4.153 4.320 -0.001 0.000 0.292 146 A C 1.276 178.799 177.584 -0.102 0.000 1.495 146 A CA 1.745 53.756 52.037 -0.042 0.000 0.787 146 A CB -2.405 16.587 19.000 -0.013 0.000 1.017 146 A HN 1.946 nan 8.150 nan 0.000 0.516 147 G N -2.284 106.409 108.800 -0.179 0.000 2.184 147 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.264 147 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.264 147 G C 0.127 174.727 174.900 -0.499 0.000 0.975 147 G CA 1.359 46.285 45.100 -0.290 0.000 0.642 147 G HN 1.194 nan 8.290 nan 0.000 0.536 148 K N -0.946 119.166 120.400 -0.479 0.000 2.238 148 K HA 0.765 5.084 4.320 -0.001 0.000 0.239 148 K C -0.815 175.229 176.600 -0.927 0.000 0.987 148 K CA -0.933 54.935 56.287 -0.699 0.000 0.857 148 K CB 1.142 33.373 32.500 -0.447 0.000 1.154 148 K HN 0.013 nan 8.250 nan 0.000 0.439 149 F N 1.123 120.764 119.950 -0.515 0.000 2.458 149 F HA 0.401 4.928 4.527 -0.001 0.000 0.336 149 F C -0.727 174.694 175.800 -0.632 0.000 1.114 149 F CA -0.622 57.136 58.000 -0.403 0.000 0.987 149 F CB 0.955 39.774 39.000 -0.302 0.000 1.130 149 F HN 0.290 nan 8.300 nan 0.000 0.458 150 Y N 0.925 121.319 120.300 0.156 0.000 2.373 150 Y HA 0.397 4.946 4.550 -0.001 0.000 0.336 150 Y C -0.185 175.788 175.900 0.121 0.000 0.979 150 Y CA -1.120 57.038 58.100 0.098 0.000 1.080 150 Y CB 1.576 40.070 38.460 0.057 0.000 1.190 150 Y HN 0.533 nan 8.280 nan 0.000 0.446 151 E N 3.780 124.117 120.200 0.228 0.000 2.277 151 E HA 0.586 4.935 4.350 -0.001 0.000 0.274 151 E C -1.000 175.700 176.600 0.166 0.000 1.022 151 E CA -0.661 55.859 56.400 0.200 0.000 0.853 151 E CB 1.976 31.786 29.700 0.183 0.000 1.086 151 E HN 0.492 nan 8.360 nan 0.000 0.397 152 I N 3.048 123.701 120.570 0.138 0.000 2.436 152 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 152 I C -1.200 174.906 176.117 -0.018 0.000 1.010 152 I CA -0.850 60.492 61.300 0.069 0.000 1.098 152 I CB 1.035 39.103 38.000 0.113 0.000 1.266 152 I HN 0.173 nan 8.210 nan 0.000 0.434 153 L N 7.441 128.627 121.223 -0.060 0.000 2.322 153 L HA 0.546 4.886 4.340 -0.001 0.000 0.281 153 L C -0.249 176.495 176.870 -0.211 0.000 1.014 153 L CA -0.639 54.139 54.840 -0.102 0.000 0.815 153 L CB 1.784 43.831 42.059 -0.020 0.000 1.247 153 L HN 0.211 nan 8.230 nan 0.000 0.421 154 V N 3.933 123.647 119.914 -0.334 0.000 2.483 154 V HA 0.766 4.886 4.120 -0.001 0.000 0.295 154 V C -0.254 175.721 176.094 -0.198 0.000 1.035 154 V CA -0.706 61.374 62.300 -0.366 0.000 0.896 154 V CB 2.029 33.464 31.823 -0.648 0.000 0.986 154 V HN 0.459 nan 8.190 nan 0.000 0.447 155 V N 4.020 123.866 119.914 -0.113 0.000 2.888 155 V HA 0.604 4.723 4.120 -0.001 0.000 0.309 155 V C -0.539 175.583 176.094 0.047 0.000 1.114 155 V CA -0.613 61.679 62.300 -0.012 0.000 0.940 155 V CB 2.254 34.051 31.823 -0.043 0.000 1.021 155 V HN 0.998 nan 8.190 nan 0.000 0.426 156 E N 1.340 121.627 120.200 0.145 0.000 2.433 156 E HA 0.757 5.107 4.350 -0.001 0.000 0.273 156 E C -0.697 176.083 176.600 0.299 0.000 0.950 156 E CA -1.065 55.449 56.400 0.190 0.000 0.796 156 E CB 2.332 32.095 29.700 0.105 0.000 1.330 156 E HN 0.865 nan 8.360 nan 0.000 0.455 157 A N 0.681 123.649 122.820 0.246 0.000 2.488 157 A HA 0.584 4.904 4.320 -0.001 0.000 0.249 157 A C 0.391 177.992 177.584 0.029 0.000 1.083 157 A CA 1.090 53.181 52.037 0.091 0.000 0.768 157 A CB -0.178 18.838 19.000 0.026 0.000 1.017 157 A HN 0.683 nan 8.150 nan 0.000 0.496 158 G N 1.109 109.882 108.800 -0.045 0.000 2.356 158 G HA2 0.357 4.316 3.960 -0.001 0.000 0.300 158 G HA3 0.357 4.316 3.960 -0.001 0.000 0.300 158 G C -1.247 173.637 174.900 -0.028 0.000 1.331 158 G CA -0.955 44.130 45.100 -0.025 0.000 0.905 158 G HN 0.855 nan 8.290 nan 0.000 0.587 159 Q N -0.320 119.468 119.800 -0.019 0.000 2.230 159 Q HA 0.680 5.019 4.340 -0.001 0.000 0.248 159 Q C 0.418 176.426 176.000 0.013 0.000 0.915 159 Q CA -0.276 55.514 55.803 -0.020 0.000 0.900 159 Q CB 1.817 30.539 28.738 -0.027 0.000 1.229 159 Q HN 0.760 nan 8.270 nan 0.000 0.439 160 M N -0.435 119.175 119.600 0.016 0.000 2.618 160 M HA 0.622 5.102 4.480 -0.001 0.000 0.281 160 M C -1.561 174.745 176.300 0.011 0.000 1.267 160 M CA -1.107 54.211 55.300 0.029 0.000 0.845 160 M CB 2.282 34.921 32.600 0.065 0.000 1.732 160 M HN 0.115 nan 8.290 nan 0.000 0.461 161 K N 3.274 123.679 120.400 0.008 0.000 2.675 161 K HA 0.528 4.847 4.320 -0.001 0.000 0.224 161 K C -1.530 175.070 176.600 0.001 0.000 1.003 161 K CA -0.149 56.137 56.287 -0.001 0.000 1.034 161 K CB 1.444 33.938 32.500 -0.010 0.000 1.218 161 K HN 0.803 nan 8.250 nan 0.000 0.507 162 L N 1.896 123.125 121.223 0.010 0.000 2.350 162 L HA 0.275 4.614 4.340 -0.001 0.000 0.275 162 L C 1.153 178.025 176.870 0.004 0.000 1.099 162 L CA -0.450 54.396 54.840 0.010 0.000 0.808 162 L CB 1.101 43.177 42.059 0.028 0.000 1.149 162 L HN 0.528 nan 8.230 nan 0.000 0.442 163 S N 1.578 117.278 115.700 0.000 0.000 2.589 163 S HA 0.208 4.678 4.470 -0.001 0.000 0.265 163 S C 1.196 175.798 174.600 0.004 0.000 1.342 163 S CA -0.148 58.053 58.200 0.001 0.000 1.005 163 S CB 1.369 64.570 63.200 0.002 0.000 0.909 163 S HN 0.713 nan 8.310 nan 0.000 0.555 164 A N 1.274 124.094 122.820 -0.000 0.000 1.948 164 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 164 A C 2.460 180.031 177.584 -0.021 0.000 1.177 164 A CA 2.142 54.170 52.037 -0.014 0.000 0.636 164 A CB -1.533 17.459 19.000 -0.012 0.000 0.815 164 A HN 0.942 nan 8.150 nan 0.000 0.449 165 S N -0.423 115.295 115.700 0.031 0.000 2.355 165 S HA -0.174 4.296 4.470 -0.001 0.000 0.222 165 S C 1.669 176.346 174.600 0.127 0.000 1.031 165 S CA 1.627 59.901 58.200 0.123 0.000 0.993 165 S CB -0.501 62.789 63.200 0.148 0.000 0.859 165 S HN 0.565 nan 8.310 nan 0.000 0.453 166 D N 0.766 121.208 120.400 0.071 0.000 2.178 166 D HA -0.054 4.585 4.640 -0.001 0.000 0.201 166 D C 2.006 178.334 176.300 0.047 0.000 0.980 166 D CA 0.816 54.855 54.000 0.065 0.000 0.842 166 D CB -0.525 40.290 40.800 0.025 0.000 0.948 166 D HN 0.280 nan 8.370 nan 0.000 0.472 167 V N 0.581 120.498 119.914 0.004 0.000 2.343 167 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 167 V C 2.430 178.484 176.094 -0.066 0.000 1.051 167 V CA 1.612 63.908 62.300 -0.007 0.000 1.036 167 V CB -0.248 31.567 31.823 -0.014 0.000 0.654 167 V HN 0.065 nan 8.190 nan 0.000 0.451 168 R N -0.609 119.753 120.500 -0.230 0.000 2.112 168 R HA 0.067 4.406 4.340 -0.001 0.000 0.216 168 R C 1.660 177.624 176.300 -0.560 0.000 1.080 168 R CA 1.567 57.364 56.100 -0.505 0.000 0.996 168 R CB -0.287 29.449 30.300 -0.939 0.000 0.902 168 R HN 0.423 nan 8.270 nan 0.000 0.449 169 F N -0.674 119.269 119.950 -0.011 0.000 2.717 169 F HA 0.499 5.025 4.527 -0.002 0.000 0.297 169 F C 0.661 176.615 175.800 0.256 0.000 1.113 169 F CA 0.379 58.419 58.000 0.067 0.000 1.319 169 F CB 0.554 39.538 39.000 -0.027 0.000 1.097 169 F HN 0.196 nan 8.300 nan 0.000 0.595 170 G N 1.539 110.511 108.800 0.286 0.000 3.209 170 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.686 170 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.686 170 G C -2.138 172.864 174.900 0.170 0.000 1.065 170 G CA -0.607 44.642 45.100 0.249 0.000 0.812 170 G HN -0.045 nan 8.290 nan 0.000 0.573 171 P HA -0.042 nan 4.420 nan 0.000 0.218 171 P C 1.585 178.742 177.300 -0.237 0.000 1.149 171 P CA 1.304 64.354 63.100 -0.083 0.000 0.817 171 P CB 0.035 31.639 31.700 -0.159 0.000 0.785 172 F N -0.488 119.479 119.950 0.029 0.000 2.179 172 F HA 0.053 4.580 4.527 -0.001 0.000 0.292 172 F C 2.632 178.416 175.800 -0.026 0.000 1.089 172 F CA 0.598 58.603 58.000 0.009 0.000 1.295 172 F CB -1.367 37.648 39.000 0.026 0.000 1.041 172 F HN -0.313 nan 8.300 nan 0.000 0.487 173 L N 0.059 121.395 121.223 0.189 0.000 2.042 173 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 173 L C 2.573 179.188 176.870 -0.425 0.000 1.076 173 L CA 1.707 56.566 54.840 0.032 0.000 0.749 173 L CB -1.007 41.253 42.059 0.336 0.000 0.893 173 L HN 0.271 nan 8.230 nan 0.000 0.432 174 S N -0.831 114.711 115.700 -0.263 0.000 2.481 174 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 174 S C 1.931 176.322 174.600 -0.348 0.000 0.996 174 S CA 0.753 58.702 58.200 -0.420 0.000 0.942 174 S CB -0.092 63.077 63.200 -0.051 0.000 0.768 174 S HN 0.390 nan 8.310 nan 0.000 0.520 175 K N 1.482 121.742 120.400 -0.233 0.000 2.128 175 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 175 K C 2.165 178.670 176.600 -0.159 0.000 1.050 175 K CA 1.203 57.388 56.287 -0.171 0.000 0.966 175 K CB -0.089 32.329 32.500 -0.137 0.000 0.759 175 K HN 0.672 nan 8.250 nan 0.000 0.454 176 E N 0.185 120.294 120.200 -0.152 0.000 2.072 176 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 176 E C 0.584 177.079 176.600 -0.175 0.000 0.985 176 E CA 0.994 57.328 56.400 -0.109 0.000 0.801 176 E CB -0.347 29.330 29.700 -0.038 0.000 0.750 176 E HN -0.044 nan 8.360 nan 0.000 0.452 177 V N 1.941 121.617 119.914 -0.396 0.000 5.726 177 V HA -0.280 3.839 4.120 -0.001 0.000 0.260 177 V C 0.519 176.579 176.094 -0.057 0.000 0.657 177 V CA 0.785 62.846 62.300 -0.397 0.000 0.584 177 V CB -2.719 28.972 31.823 -0.221 0.000 0.241 177 V HN 0.578 nan 8.190 nan 0.000 0.652 178 S N 0.904 116.614 115.700 0.017 0.000 2.587 178 S HA 0.313 4.782 4.470 -0.001 0.000 0.260 178 S C -0.782 173.915 174.600 0.163 0.000 1.353 178 S CA -0.251 58.013 58.200 0.106 0.000 0.995 178 S CB 0.867 64.147 63.200 0.133 0.000 0.912 178 S HN 0.324 nan 8.310 nan 0.000 0.568 179 P HA -0.034 nan 4.420 nan 0.000 0.218 179 P C 1.450 178.834 177.300 0.138 0.000 1.149 179 P CA 0.555 63.725 63.100 0.117 0.000 0.817 179 P CB -0.079 31.676 31.700 0.091 0.000 0.785 180 V N -1.170 118.844 119.914 0.167 0.000 2.379 180 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 180 V C 2.097 178.246 176.094 0.090 0.000 1.044 180 V CA 1.412 63.816 62.300 0.172 0.000 1.036 180 V CB -1.236 30.725 31.823 0.230 0.000 0.664 180 V HN 0.038 nan 8.190 nan 0.000 0.453 181 F N 0.882 120.854 119.950 0.038 0.000 2.120 181 F HA -0.235 4.290 4.527 -0.002 0.000 0.300 181 F C 2.190 178.019 175.800 0.049 0.000 1.095 181 F CA 2.088 60.133 58.000 0.076 0.000 1.249 181 F CB -0.213 38.876 39.000 0.148 0.000 0.995 181 F HN -0.012 nan 8.300 nan 0.000 0.480 182 V N 0.473 120.529 119.914 0.236 0.000 2.295 182 V HA -0.344 3.775 4.120 -0.001 0.000 0.246 182 V C 2.248 178.299 176.094 -0.071 0.000 1.049 182 V CA 2.332 64.697 62.300 0.108 0.000 1.024 182 V CB -1.026 30.870 31.823 0.122 0.000 0.648 182 V HN 0.406 nan 8.190 nan 0.000 0.447 183 Q N 0.132 119.865 119.800 -0.113 0.000 2.061 183 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 183 Q C 2.359 178.022 176.000 -0.562 0.000 0.984 183 Q CA 2.020 57.715 55.803 -0.179 0.000 0.846 183 Q CB -0.347 28.402 28.738 0.018 0.000 0.902 183 Q HN 0.629 nan 8.270 nan 0.000 0.421 184 K N 0.193 119.914 120.400 -1.131 0.000 2.009 184 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 184 K C 1.573 177.605 176.600 -0.946 0.000 1.049 184 K CA 1.669 56.996 56.287 -1.598 0.000 0.929 184 K CB -0.152 31.362 32.500 -1.642 0.000 0.714 184 K HN 0.261 nan 8.250 nan 0.000 0.440 185 W N 0.854 121.842 121.300 -0.520 0.000 2.476 185 W HA 0.010 4.670 4.660 -0.000 0.000 0.281 185 W C 2.503 178.907 176.519 -0.191 0.000 1.230 185 W CA 0.298 57.439 57.345 -0.341 0.000 1.287 185 W CB -0.058 29.127 29.460 -0.458 0.000 1.108 185 W HN 0.255 nan 8.180 nan 0.000 0.567 186 Q N 0.990 120.789 119.800 -0.003 0.000 2.096 186 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 186 Q C 2.160 178.154 176.000 -0.010 0.000 0.982 186 Q CA 1.875 57.683 55.803 0.008 0.000 0.850 186 Q CB -0.219 28.516 28.738 -0.006 0.000 0.901 186 Q HN 0.118 nan 8.270 nan 0.000 0.422 187 K N -0.322 120.032 120.400 -0.077 0.000 2.097 187 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 187 K C 1.881 178.456 176.600 -0.042 0.000 1.050 187 K CA 1.404 57.663 56.287 -0.047 0.000 0.938 187 K CB 0.038 32.522 32.500 -0.027 0.000 0.718 187 K HN 0.071 nan 8.250 nan 0.000 0.442 188 E N 0.605 120.752 120.200 -0.088 0.000 2.106 188 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 188 E C 1.566 178.217 176.600 0.085 0.000 0.984 188 E CA 1.370 57.755 56.400 -0.025 0.000 0.806 188 E CB -0.145 29.504 29.700 -0.085 0.000 0.750 188 E HN 0.340 nan 8.360 nan 0.000 0.458 189 A N 1.530 124.420 122.820 0.117 0.000 1.883 189 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 189 A C 2.116 179.754 177.584 0.092 0.000 1.186 189 A CA 2.161 54.268 52.037 0.117 0.000 0.624 189 A CB -0.951 18.111 19.000 0.104 0.000 0.822 189 A HN 0.568 nan 8.150 nan 0.000 0.444 190 E N 0.127 120.370 120.200 0.073 0.000 2.110 190 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 190 E C 1.863 178.528 176.600 0.108 0.000 0.988 190 E CA 1.381 57.831 56.400 0.085 0.000 0.804 190 E CB -0.395 29.344 29.700 0.066 0.000 0.745 190 E HN 0.620 nan 8.360 nan 0.000 0.458 191 K N 0.776 121.217 120.400 0.069 0.000 2.009 191 K HA -0.127 4.193 4.320 -0.001 0.000 0.210 191 K C 2.385 179.063 176.600 0.132 0.000 1.049 191 K CA 1.766 58.096 56.287 0.072 0.000 0.929 191 K CB -0.283 32.230 32.500 0.023 0.000 0.714 191 K HN 0.161 nan 8.250 nan 0.000 0.440 192 L N 0.918 122.208 121.223 0.111 0.000 2.046 192 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 192 L C 2.262 179.200 176.870 0.113 0.000 1.077 192 L CA 1.357 56.263 54.840 0.110 0.000 0.747 192 L CB -0.346 41.775 42.059 0.104 0.000 0.896 192 L HN 0.228 nan 8.230 nan 0.000 0.432 193 E N -0.687 119.583 120.200 0.117 0.000 2.204 193 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 193 E C 1.976 178.640 176.600 0.107 0.000 0.989 193 E CA 0.959 57.416 56.400 0.095 0.000 0.824 193 E CB -0.018 29.733 29.700 0.085 0.000 0.756 193 E HN 0.414 nan 8.360 nan 0.000 0.477 194 F N 0.845 120.807 119.950 0.019 0.000 2.187 194 F HA -0.051 4.475 4.527 -0.001 0.000 0.295 194 F C 2.161 177.969 175.800 0.014 0.000 1.091 194 F CA 1.173 59.182 58.000 0.015 0.000 1.308 194 F CB -0.055 38.952 39.000 0.013 0.000 1.030 194 F HN -0.050 nan 8.300 nan 0.000 0.487 195 A N 0.271 123.253 122.820 0.270 0.000 1.902 195 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 195 A C 2.024 179.628 177.584 0.033 0.000 1.181 195 A CA 1.648 53.783 52.037 0.164 0.000 0.623 195 A CB -1.203 17.886 19.000 0.148 0.000 0.818 195 A HN 0.506 nan 8.150 nan 0.000 0.443 196 L N -0.155 121.083 121.223 0.025 0.000 2.456 196 L HA 0.085 4.424 4.340 -0.001 0.000 0.224 196 L C 2.099 178.935 176.870 -0.056 0.000 1.148 196 L CA 1.606 56.443 54.840 -0.005 0.000 0.825 196 L CB -0.444 41.622 42.059 0.012 0.000 0.937 196 L HN 0.264 nan 8.230 nan 0.000 0.450 197 G N -1.248 107.478 108.800 -0.124 0.000 2.396 197 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.214 197 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.214 197 G C 1.282 176.053 174.900 -0.214 0.000 1.166 197 G CA 0.530 45.506 45.100 -0.207 0.000 0.793 197 G HN 0.469 nan 8.290 nan 0.000 0.533 198 Q N 0.102 119.761 119.800 -0.234 0.000 1.806 198 Q HA -0.023 4.316 4.340 -0.001 0.000 0.277 198 Q C 1.642 177.598 176.000 -0.073 0.000 0.993 198 Q CA 0.895 56.612 55.803 -0.143 0.000 0.888 198 Q CB -0.453 28.246 28.738 -0.065 0.000 0.941 198 Q HN 0.519 nan 8.270 nan 0.000 0.420 199 I N 1.818 122.366 120.570 -0.037 0.000 3.045 199 I HA 0.024 4.193 4.170 -0.001 0.000 0.306 199 I C -2.573 173.528 176.117 -0.025 0.000 1.232 199 I CA -0.469 60.820 61.300 -0.019 0.000 1.415 199 I CB -0.344 37.654 38.000 -0.003 0.000 1.364 199 I HN 0.155 nan 8.210 nan 0.000 0.538 200 P HA 0.472 nan 4.420 nan 0.000 0.345 200 P C -0.796 176.496 177.300 -0.013 0.000 1.403 200 P CA -0.271 62.817 63.100 -0.021 0.000 1.348 200 P CB 2.876 34.558 31.700 -0.029 0.000 2.287 201 E N 0.213 120.407 120.200 -0.011 0.000 2.555 201 E HA 0.135 4.485 4.350 -0.001 0.000 0.209 201 E C 0.292 176.887 176.600 -0.007 0.000 0.847 201 E CA 0.365 56.758 56.400 -0.012 0.000 1.438 201 E CB 0.252 29.945 29.700 -0.013 0.000 1.420 201 E HN 0.068 nan 8.360 nan 0.000 0.755 202 K N 1.304 121.700 120.400 -0.005 0.000 2.284 202 K HA 0.064 4.384 4.320 -0.001 0.000 0.243 202 K C 0.120 176.719 176.600 -0.002 0.000 1.075 202 K CA 0.127 56.412 56.287 -0.003 0.000 0.868 202 K CB -0.225 32.273 32.500 -0.002 0.000 1.157 202 K HN 0.211 nan 8.250 nan 0.000 0.512 203 N N 0.570 119.270 118.700 -0.000 0.000 2.537 203 N HA -0.182 4.557 4.740 -0.001 0.000 0.286 203 N C 0.282 175.793 175.510 0.002 0.000 1.245 203 N CA 0.301 53.352 53.050 0.002 0.000 0.704 203 N CB -0.946 37.543 38.487 0.002 0.000 0.910 203 N HN 0.563 nan 8.380 nan 0.000 0.542 204 L N 1.962 123.186 121.223 0.002 0.000 2.023 204 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 204 L C 2.337 179.210 176.870 0.004 0.000 1.073 204 L CA 1.297 56.139 54.840 0.002 0.000 0.745 204 L CB -0.518 41.542 42.059 0.002 0.000 0.900 204 L HN 0.548 nan 8.230 nan 0.000 0.435 205 E N 1.053 121.256 120.200 0.005 0.000 2.197 205 E HA -0.368 3.981 4.350 -0.001 0.000 0.205 205 E C 1.753 178.358 176.600 0.008 0.000 1.029 205 E CA 2.149 58.553 56.400 0.006 0.000 0.828 205 E CB -0.601 29.102 29.700 0.006 0.000 0.737 205 E HN 0.680 nan 8.360 nan 0.000 0.464 206 E N 0.977 121.182 120.200 0.008 0.000 2.051 206 E HA -0.093 4.257 4.350 -0.001 0.000 0.189 206 E C 2.316 178.923 176.600 0.012 0.000 0.979 206 E CA 0.380 56.787 56.400 0.011 0.000 0.803 206 E CB 0.075 29.780 29.700 0.010 0.000 0.761 206 E HN 0.221 nan 8.360 nan 0.000 0.451 207 R N 0.271 120.777 120.500 0.010 0.000 2.152 207 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 207 R C 2.427 178.735 176.300 0.013 0.000 1.117 207 R CA 1.304 57.410 56.100 0.010 0.000 0.981 207 R CB -0.178 30.125 30.300 0.005 0.000 0.870 207 R HN 0.122 nan 8.270 nan 0.000 0.451 208 Q N 0.936 120.743 119.800 0.012 0.000 2.050 208 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 208 Q C 2.049 178.059 176.000 0.017 0.000 0.980 208 Q CA 1.801 57.611 55.803 0.013 0.000 0.840 208 Q CB -0.445 28.298 28.738 0.010 0.000 0.898 208 Q HN 0.238 nan 8.270 nan 0.000 0.424 209 V N -0.265 119.660 119.914 0.018 0.000 2.324 209 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 209 V C 1.882 177.994 176.094 0.029 0.000 1.060 209 V CA 2.037 64.350 62.300 0.021 0.000 1.042 209 V CB -0.345 31.490 31.823 0.020 0.000 0.650 209 V HN 0.432 nan 8.190 nan 0.000 0.450 210 L N -0.203 121.040 121.223 0.032 0.000 2.093 210 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 210 L C 2.498 179.393 176.870 0.043 0.000 1.085 210 L CA 1.923 56.788 54.840 0.042 0.000 0.755 210 L CB -0.706 41.378 42.059 0.042 0.000 0.904 210 L HN 0.284 nan 8.230 nan 0.000 0.435 211 V N -0.642 119.292 119.914 0.032 0.000 2.295 211 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 211 V C 2.068 178.182 176.094 0.033 0.000 1.049 211 V CA 1.783 64.101 62.300 0.030 0.000 1.024 211 V CB -0.656 31.179 31.823 0.020 0.000 0.648 211 V HN 0.397 nan 8.190 nan 0.000 0.447 212 D N 0.109 120.527 120.400 0.030 0.000 2.178 212 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 212 D C 2.218 178.545 176.300 0.045 0.000 0.980 212 D CA 1.118 55.136 54.000 0.031 0.000 0.842 212 D CB -0.200 40.614 40.800 0.022 0.000 0.948 212 D HN 0.433 nan 8.370 nan 0.000 0.472 213 K N 0.136 120.568 120.400 0.054 0.000 2.057 213 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 213 K C 2.261 178.924 176.600 0.106 0.000 1.050 213 K CA 0.573 56.907 56.287 0.078 0.000 0.935 213 K CB 0.000 32.551 32.500 0.084 0.000 0.715 213 K HN 0.147 nan 8.250 nan 0.000 0.439 214 I N 1.104 121.726 120.570 0.086 0.000 2.252 214 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 214 I C 2.497 178.653 176.117 0.064 0.000 1.102 214 I CA 1.057 62.407 61.300 0.083 0.000 1.385 214 I CB -0.190 37.849 38.000 0.065 0.000 1.064 214 I HN 0.178 nan 8.210 nan 0.000 0.414 215 Q N 0.654 120.483 119.800 0.048 0.000 2.084 215 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 215 Q C 2.490 178.508 176.000 0.031 0.000 0.978 215 Q CA 1.826 57.647 55.803 0.029 0.000 0.844 215 Q CB -0.528 28.221 28.738 0.020 0.000 0.898 215 Q HN 0.571 nan 8.270 nan 0.000 0.426 216 A N 0.975 123.836 122.820 0.069 0.000 1.883 216 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 216 A C 2.199 179.809 177.584 0.044 0.000 1.186 216 A CA 1.442 53.553 52.037 0.124 0.000 0.624 216 A CB -0.763 18.367 19.000 0.216 0.000 0.822 216 A HN 0.326 nan 8.150 nan 0.000 0.444 217 I N -0.547 120.059 120.570 0.060 0.000 2.142 217 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 217 I C 2.508 178.540 176.117 -0.141 0.000 1.078 217 I CA 1.688 62.918 61.300 -0.117 0.000 1.343 217 I CB -0.330 37.721 38.000 0.084 0.000 1.046 217 I HN 0.290 nan 8.210 nan 0.000 0.405 218 K N 0.754 121.134 120.400 -0.034 0.000 2.044 218 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 218 K C 2.001 178.587 176.600 -0.023 0.000 1.049 218 K CA 1.927 58.208 56.287 -0.009 0.000 0.927 218 K CB -0.309 32.199 32.500 0.013 0.000 0.713 218 K HN 0.427 nan 8.250 nan 0.000 0.443 219 E N 0.470 120.639 120.200 -0.052 0.000 2.038 219 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 219 E C 2.064 178.608 176.600 -0.093 0.000 1.000 219 E CA 1.267 57.631 56.400 -0.060 0.000 0.803 219 E CB -0.225 29.443 29.700 -0.054 0.000 0.750 219 E HN 0.043 nan 8.360 nan 0.000 0.448 220 V N 1.158 120.924 119.914 -0.247 0.000 2.759 220 V HA -0.153 3.967 4.120 -0.001 0.000 0.256 220 V C 1.806 177.798 176.094 -0.170 0.000 1.080 220 V CA 1.252 63.348 62.300 -0.341 0.000 1.101 220 V CB -0.148 31.125 31.823 -0.916 0.000 0.698 220 V HN 0.234 nan 8.190 nan 0.000 0.477 221 L N -0.912 120.248 121.223 -0.105 0.000 2.509 221 L HA 0.123 4.462 4.340 -0.001 0.000 0.222 221 L C 1.468 178.349 176.870 0.019 0.000 1.123 221 L CA 0.004 54.845 54.840 0.003 0.000 0.856 221 L CB -0.587 41.481 42.059 0.016 0.000 0.985 221 L HN 0.426 nan 8.230 nan 0.000 0.456 222 H N 0.000 119.037 119.070 -0.054 0.000 2.539 222 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 222 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 222 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 222 H HN 0.000 nan 8.280 nan 0.000 0.496