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 3dfz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTVMLDLKG RSVLVVGGGT IATRRIKGFL QEGAAITVVA PTVSAEINEW DATA SEQUENCE EAKGQLRVKR KKVGEEDLLN VFFIVVATND QAVNKFVKXX IKNDQLVNMA DATA SEQUENCE SSFSDGNIQI PAQFSRGRLS LAISTDGASP LLTKRIKEDL SSNYDESYTQ DATA SEQUENCE YTQFLYECRV LIHRLNVSKS RKHELLTEII DDQYRLSLVK QREFLQQIEK DATA SEQUENCE Y 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 0.000 176.378 176.300 0.129 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 Y N 0.077 120.360 120.300 -0.028 0.000 2.446 2 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 2 Y C -0.445 175.435 175.900 -0.034 0.000 1.055 2 Y CA -0.405 57.678 58.100 -0.028 0.000 1.101 2 Y CB 1.841 40.284 38.460 -0.028 0.000 1.221 2 Y HN 0.586 nan 8.280 nan 0.000 0.460 3 T N 5.458 119.729 114.554 -0.471 0.000 2.806 3 T HA 0.518 4.869 4.350 0.000 0.000 0.290 3 T C -0.734 173.699 174.700 -0.446 0.000 0.966 3 T CA -0.515 61.365 62.100 -0.366 0.000 1.060 3 T CB 0.640 69.336 68.868 -0.287 0.000 0.927 3 T HN 0.567 nan 8.240 nan 0.000 0.485 4 V N 0.274 120.047 119.914 -0.236 0.000 3.147 4 V HA 0.757 4.877 4.120 0.000 0.000 0.306 4 V C -1.201 174.818 176.094 -0.125 0.000 1.209 4 V CA -1.530 60.667 62.300 -0.171 0.000 1.023 4 V CB 2.068 33.838 31.823 -0.088 0.000 1.059 4 V HN 0.622 nan 8.190 nan 0.000 0.435 5 M N 3.489 123.029 119.600 -0.101 0.000 2.113 5 M HA 0.600 5.081 4.480 0.000 0.000 0.352 5 M C -0.750 175.507 176.300 -0.072 0.000 1.170 5 M CA -0.678 54.572 55.300 -0.083 0.000 1.053 5 M CB 0.781 33.338 32.600 -0.072 0.000 1.601 5 M HN 0.752 nan 8.290 nan 0.000 0.459 6 L N 3.943 125.114 121.223 -0.085 0.000 2.265 6 L HA 0.389 4.729 4.340 0.000 0.000 0.288 6 L C -0.572 176.265 176.870 -0.055 0.000 1.058 6 L CA 0.007 54.798 54.840 -0.082 0.000 0.809 6 L CB 0.639 42.590 42.059 -0.179 0.000 1.179 6 L HN 0.532 nan 8.230 nan 0.000 0.429 7 D N 4.606 124.983 120.400 -0.038 0.000 2.393 7 D HA 0.155 4.795 4.640 0.000 0.000 0.232 7 D C 0.709 176.965 176.300 -0.074 0.000 1.192 7 D CA 0.109 54.078 54.000 -0.052 0.000 0.882 7 D CB 0.572 41.337 40.800 -0.059 0.000 1.038 7 D HN 0.615 nan 8.370 nan 0.000 0.499 8 L N 2.938 124.128 121.223 -0.055 0.000 2.592 8 L HA 0.117 4.457 4.340 0.000 0.000 0.227 8 L C 1.373 178.192 176.870 -0.085 0.000 1.127 8 L CA -0.156 54.647 54.840 -0.062 0.000 0.884 8 L CB -0.230 41.818 42.059 -0.019 0.000 1.065 8 L HN 0.249 nan 8.230 nan 0.000 0.457 9 K N 1.648 122.001 120.400 -0.078 0.000 2.437 9 K HA 0.023 4.343 4.320 0.000 0.000 0.277 9 K C 1.090 177.630 176.600 -0.100 0.000 1.073 9 K CA 0.900 57.145 56.287 -0.070 0.000 1.105 9 K CB 0.035 32.499 32.500 -0.060 0.000 0.881 9 K HN 0.270 nan 8.250 nan 0.000 0.475 10 G N 3.809 112.563 108.800 -0.077 0.000 2.179 10 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 10 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 10 G C -0.379 174.444 174.900 -0.128 0.000 1.010 10 G CA 0.099 45.149 45.100 -0.085 0.000 0.736 10 G HN 0.591 nan 8.290 nan 0.000 0.513 11 R N 0.213 120.625 120.500 -0.147 0.000 2.664 11 R HA 0.609 4.949 4.340 0.000 0.000 0.286 11 R C 0.555 176.839 176.300 -0.027 0.000 0.967 11 R CA -0.065 55.926 56.100 -0.181 0.000 0.933 11 R CB 1.432 31.487 30.300 -0.409 0.000 1.146 11 R HN 0.627 nan 8.270 nan 0.000 0.468 12 S N 0.190 115.910 115.700 0.032 0.000 2.531 12 S HA 0.324 4.795 4.470 0.000 0.000 0.279 12 S C 0.181 174.855 174.600 0.123 0.000 1.305 12 S CA -0.651 57.592 58.200 0.072 0.000 1.058 12 S CB 0.827 64.070 63.200 0.072 0.000 0.899 12 S HN 0.285 nan 8.310 nan 0.000 0.493 13 V N 4.362 124.312 119.914 0.060 0.000 2.483 13 V HA 0.440 4.561 4.120 0.000 0.000 0.297 13 V C -0.595 175.485 176.094 -0.023 0.000 1.027 13 V CA -0.774 61.524 62.300 -0.003 0.000 0.855 13 V CB 1.400 33.150 31.823 -0.122 0.000 0.995 13 V HN 0.912 nan 8.190 nan 0.000 0.424 14 L N 6.882 128.064 121.223 -0.068 0.000 2.272 14 L HA 0.635 4.975 4.340 0.000 0.000 0.289 14 L C -0.410 176.415 176.870 -0.076 0.000 1.032 14 L CA 0.107 54.921 54.840 -0.044 0.000 0.810 14 L CB 1.591 43.633 42.059 -0.028 0.000 1.205 14 L HN 0.451 nan 8.230 nan 0.000 0.422 15 V N 6.383 126.300 119.914 0.006 0.000 2.333 15 V HA 0.313 4.433 4.120 0.000 0.000 0.274 15 V C -0.056 176.052 176.094 0.024 0.000 1.028 15 V CA -0.692 61.625 62.300 0.028 0.000 0.851 15 V CB 1.343 33.238 31.823 0.120 0.000 1.000 15 V HN 0.495 nan 8.190 nan 0.000 0.456 16 V N 5.331 125.246 119.914 0.003 0.000 2.408 16 V HA 0.826 4.946 4.120 0.000 0.000 0.267 16 V C 0.781 176.887 176.094 0.020 0.000 1.047 16 V CA 0.772 63.081 62.300 0.015 0.000 0.937 16 V CB 0.385 32.218 31.823 0.016 0.000 0.999 16 V HN 1.252 nan 8.190 nan 0.000 0.472 17 G N 3.843 112.657 108.800 0.025 0.000 2.515 17 G HA2 0.379 4.340 3.960 0.000 0.000 0.686 17 G HA3 0.379 4.340 3.960 0.000 0.000 0.686 17 G C -0.005 174.917 174.900 0.037 0.000 1.274 17 G CA -0.298 44.818 45.100 0.026 0.000 0.874 17 G HN 1.261 nan 8.290 nan 0.000 0.631 18 G N -0.517 108.302 108.800 0.033 0.000 4.908 18 G HA2 0.694 4.654 3.960 0.000 0.000 0.267 18 G HA3 0.694 4.654 3.960 0.000 0.000 0.267 18 G C 0.651 175.568 174.900 0.028 0.000 0.958 18 G CA 1.307 46.431 45.100 0.039 0.000 0.743 18 G HN 1.541 nan 8.290 nan 0.000 0.410 19 G N 0.151 108.967 108.800 0.027 0.000 3.022 19 G HA2 0.385 4.345 3.960 0.000 0.000 0.157 19 G HA3 0.385 4.345 3.960 0.000 0.000 0.157 19 G C 1.076 175.989 174.900 0.022 0.000 1.468 19 G CA 0.874 45.984 45.100 0.017 0.000 1.058 19 G HN 0.032 nan 8.290 nan 0.000 0.581 20 T N 0.551 115.116 114.554 0.019 0.000 2.894 20 T HA 0.010 4.360 4.350 0.000 0.000 0.258 20 T C 2.506 177.226 174.700 0.034 0.000 1.043 20 T CA 0.987 63.100 62.100 0.022 0.000 1.141 20 T CB -0.246 68.631 68.868 0.015 0.000 0.873 20 T HN 0.294 nan 8.240 nan 0.000 0.449 21 I N 1.774 122.364 120.570 0.033 0.000 2.226 21 I HA -0.126 4.045 4.170 0.000 0.000 0.245 21 I C 2.966 179.108 176.117 0.042 0.000 1.100 21 I CA 1.123 62.445 61.300 0.036 0.000 1.374 21 I CB -0.604 37.416 38.000 0.034 0.000 1.057 21 I HN 0.155 nan 8.210 nan 0.000 0.413 22 A N 0.811 123.660 122.820 0.048 0.000 1.902 22 A HA -0.197 4.123 4.320 0.000 0.000 0.217 22 A C 2.426 180.055 177.584 0.076 0.000 1.181 22 A CA 2.524 54.597 52.037 0.060 0.000 0.623 22 A CB -1.179 17.860 19.000 0.064 0.000 0.818 22 A HN 0.410 nan 8.150 nan 0.000 0.443 23 T N -0.520 114.097 114.554 0.105 0.000 2.684 23 T HA -0.185 4.165 4.350 0.000 0.000 0.267 23 T C 2.066 176.863 174.700 0.162 0.000 1.036 23 T CA 1.759 63.979 62.100 0.200 0.000 1.148 23 T CB -0.267 68.677 68.868 0.127 0.000 0.863 23 T HN 0.663 nan 8.240 nan 0.000 0.436 24 R N 0.846 121.393 120.500 0.078 0.000 2.073 24 R HA -0.066 4.274 4.340 0.000 0.000 0.234 24 R C 2.525 178.798 176.300 -0.046 0.000 1.134 24 R CA 1.188 57.310 56.100 0.036 0.000 0.952 24 R CB -0.068 30.252 30.300 0.034 0.000 0.850 24 R HN 0.117 nan 8.270 nan 0.000 0.433 25 R N 0.615 121.083 120.500 -0.054 0.000 2.083 25 R HA -0.113 4.228 4.340 0.000 0.000 0.237 25 R C 2.350 178.305 176.300 -0.575 0.000 1.137 25 R CA 1.710 57.738 56.100 -0.121 0.000 0.951 25 R CB -0.785 29.538 30.300 0.039 0.000 0.851 25 R HN 0.376 nan 8.270 nan 0.000 0.434 26 I N 0.983 121.199 120.570 -0.590 0.000 2.163 26 I HA -0.293 3.877 4.170 0.000 0.000 0.243 26 I C 2.425 177.951 176.117 -0.985 0.000 1.085 26 I CA 1.353 62.058 61.300 -0.992 0.000 1.347 26 I CB -0.279 37.480 38.000 -0.401 0.000 1.044 26 I HN 0.104 nan 8.210 nan 0.000 0.408 27 K N 0.694 120.725 120.400 -0.614 0.000 2.077 27 K HA -0.244 4.076 4.320 0.000 0.000 0.213 27 K C 2.093 178.459 176.600 -0.391 0.000 1.051 27 K CA 1.863 57.882 56.287 -0.447 0.000 0.929 27 K CB -0.682 31.757 32.500 -0.102 0.000 0.715 27 K HN 0.512 nan 8.250 nan 0.000 0.451 28 G N 0.343 108.910 108.800 -0.388 0.000 2.450 28 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 28 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 28 G C 1.020 175.845 174.900 -0.126 0.000 1.130 28 G CA 1.162 46.134 45.100 -0.214 0.000 0.760 28 G HN 0.453 nan 8.290 nan 0.000 0.557 29 F N -1.491 118.420 119.950 -0.065 0.000 2.735 29 F HA 0.561 5.088 4.527 0.000 0.000 0.308 29 F C 1.312 177.047 175.800 -0.107 0.000 1.112 29 F CA -1.117 56.853 58.000 -0.051 0.000 1.235 29 F CB -0.217 38.801 39.000 0.030 0.000 1.027 29 F HN -0.048 nan 8.300 nan 0.000 0.528 30 L N 0.823 121.929 121.223 -0.196 0.000 2.141 30 L HA 0.052 4.392 4.340 0.000 0.000 0.209 30 L C 1.613 178.405 176.870 -0.130 0.000 1.094 30 L CA 1.876 56.563 54.840 -0.256 0.000 0.763 30 L CB -0.450 41.256 42.059 -0.587 0.000 0.908 30 L HN 0.194 nan 8.230 nan 0.000 0.437 31 Q N -0.292 119.456 119.800 -0.088 0.000 2.217 31 Q HA 0.110 4.450 4.340 0.000 0.000 0.226 31 Q C 0.658 176.650 176.000 -0.013 0.000 0.875 31 Q CA 0.090 55.863 55.803 -0.049 0.000 0.974 31 Q CB 0.392 29.099 28.738 -0.051 0.000 1.079 31 Q HN 0.505 nan 8.270 nan 0.000 0.463 32 E N -0.445 119.767 120.200 0.020 0.000 2.481 32 E HA 0.135 4.485 4.350 0.000 0.000 0.198 32 E C 0.819 177.426 176.600 0.012 0.000 1.027 32 E CA 0.300 56.718 56.400 0.030 0.000 0.900 32 E CB 0.763 30.511 29.700 0.080 0.000 0.993 32 E HN 0.456 nan 8.360 nan 0.000 0.482 33 G N 1.547 110.352 108.800 0.008 0.000 2.136 33 G HA2 -0.277 3.684 3.960 0.000 0.000 0.242 33 G HA3 -0.277 3.684 3.960 0.000 0.000 0.242 33 G C 0.488 175.386 174.900 -0.004 0.000 0.989 33 G CA 0.290 45.387 45.100 -0.004 0.000 0.682 33 G HN 0.491 nan 8.290 nan 0.000 0.522 34 A N -0.331 122.499 122.820 0.017 0.000 2.287 34 A HA 0.893 5.213 4.320 0.000 0.000 0.273 34 A C 0.826 178.424 177.584 0.023 0.000 1.091 34 A CA 0.602 52.648 52.037 0.014 0.000 0.817 34 A CB 0.850 19.868 19.000 0.030 0.000 1.069 34 A HN 2.033 nan 8.150 nan 0.000 0.492 35 A N 1.407 124.238 122.820 0.018 0.000 2.478 35 A HA 0.554 4.874 4.320 0.000 0.000 0.327 35 A C -0.164 177.448 177.584 0.047 0.000 1.431 35 A CA -0.317 51.737 52.037 0.029 0.000 1.014 35 A CB -0.691 18.321 19.000 0.019 0.000 1.143 35 A HN 0.620 nan 8.150 nan 0.000 0.532 36 I N 2.455 123.066 120.570 0.068 0.000 2.371 36 I HA 0.231 4.402 4.170 0.000 0.000 0.290 36 I C 0.111 176.277 176.117 0.081 0.000 1.028 36 I CA 0.218 61.577 61.300 0.097 0.000 1.345 36 I CB 1.344 39.440 38.000 0.159 0.000 1.407 36 I HN 0.439 nan 8.210 nan 0.000 0.501 37 T N 5.881 120.478 114.554 0.071 0.000 2.792 37 T HA 0.443 4.794 4.350 0.000 0.000 0.280 37 T C -0.233 174.507 174.700 0.068 0.000 0.990 37 T CA -0.492 61.646 62.100 0.063 0.000 0.960 37 T CB 1.760 70.656 68.868 0.046 0.000 0.939 37 T HN 0.191 nan 8.240 nan 0.000 0.439 38 V N 4.055 124.013 119.914 0.074 0.000 2.370 38 V HA 0.464 4.585 4.120 0.000 0.000 0.283 38 V C -0.232 175.893 176.094 0.053 0.000 1.023 38 V CA -0.739 61.606 62.300 0.075 0.000 0.857 38 V CB 1.574 33.456 31.823 0.099 0.000 0.985 38 V HN 0.717 nan 8.190 nan 0.000 0.443 39 V N 4.301 124.240 119.914 0.041 0.000 2.326 39 V HA 0.906 5.026 4.120 0.000 0.000 0.281 39 V C 0.156 176.262 176.094 0.019 0.000 1.015 39 V CA -0.194 62.122 62.300 0.027 0.000 0.823 39 V CB 1.086 32.923 31.823 0.022 0.000 1.009 39 V HN 1.061 nan 8.190 nan 0.000 0.436 40 A N 6.476 129.305 122.820 0.015 0.000 2.594 40 A HA 0.826 5.146 4.320 0.000 0.000 0.296 40 A C -2.483 175.101 177.584 0.001 0.000 1.061 40 A CA -1.030 51.011 52.037 0.006 0.000 0.689 40 A CB 1.841 20.850 19.000 0.014 0.000 1.280 40 A HN 0.439 nan 8.150 nan 0.000 0.406 41 P HA -0.025 nan 4.420 nan 0.000 0.218 41 P C 0.588 177.885 177.300 -0.004 0.000 1.148 41 P CA 1.575 64.670 63.100 -0.009 0.000 0.822 41 P CB 0.156 31.847 31.700 -0.015 0.000 0.784 42 T N -0.741 113.811 114.554 -0.002 0.000 2.903 42 T HA 0.518 4.868 4.350 0.000 0.000 0.299 42 T C -0.885 173.817 174.700 0.004 0.000 1.093 42 T CA -0.489 61.610 62.100 -0.001 0.000 1.002 42 T CB 2.499 71.364 68.868 -0.006 0.000 1.127 42 T HN -0.358 nan 8.240 nan 0.000 0.488 43 V N 1.763 121.678 119.914 0.002 0.000 3.007 43 V HA 0.647 4.768 4.120 0.000 0.000 0.311 43 V C -0.022 176.064 176.094 -0.013 0.000 1.120 43 V CA -0.854 61.450 62.300 0.007 0.000 0.980 43 V CB 2.644 34.480 31.823 0.022 0.000 1.033 43 V HN 1.129 nan 8.190 nan 0.000 0.429 44 S N 2.643 118.329 115.700 -0.022 0.000 2.614 44 S HA 0.490 4.960 4.470 0.000 0.000 0.265 44 S C 1.353 175.890 174.600 -0.106 0.000 1.303 44 S CA 0.204 58.367 58.200 -0.060 0.000 1.000 44 S CB 1.459 64.619 63.200 -0.066 0.000 0.935 44 S HN 1.381 nan 8.310 nan 0.000 0.551 45 A N 1.140 123.886 122.820 -0.123 0.000 2.032 45 A HA -0.151 4.169 4.320 0.000 0.000 0.221 45 A C 2.224 179.653 177.584 -0.259 0.000 1.165 45 A CA 1.598 53.544 52.037 -0.150 0.000 0.645 45 A CB -0.853 18.071 19.000 -0.127 0.000 0.807 45 A HN 0.951 nan 8.150 nan 0.000 0.453 46 E N -0.000 119.971 120.200 -0.382 0.000 2.086 46 E HA -0.076 4.274 4.350 0.000 0.000 0.190 46 E C 1.964 177.984 176.600 -0.967 0.000 0.975 46 E CA 1.006 56.936 56.400 -0.783 0.000 0.813 46 E CB -0.592 28.572 29.700 -0.893 0.000 0.768 46 E HN 0.651 nan 8.360 nan 0.000 0.457 47 I N 2.300 122.611 120.570 -0.431 0.000 2.208 47 I HA -0.274 3.896 4.170 0.000 0.000 0.245 47 I C 2.410 178.532 176.117 0.009 0.000 1.097 47 I CA 1.080 62.391 61.300 0.017 0.000 1.363 47 I CB -0.549 37.527 38.000 0.127 0.000 1.051 47 I HN 0.076 nan 8.210 nan 0.000 0.413 48 N N 0.617 119.271 118.700 -0.075 0.000 2.061 48 N HA -0.256 4.484 4.740 0.000 0.000 0.193 48 N C 1.890 177.368 175.510 -0.053 0.000 1.030 48 N CA 1.715 54.737 53.050 -0.047 0.000 0.856 48 N CB -0.239 38.210 38.487 -0.063 0.000 1.023 48 N HN 0.353 nan 8.380 nan 0.000 0.424 49 E N 0.490 120.595 120.200 -0.157 0.000 2.077 49 E HA -0.140 4.210 4.350 0.000 0.000 0.193 49 E C 1.778 178.375 176.600 -0.004 0.000 0.989 49 E CA 1.118 57.434 56.400 -0.139 0.000 0.800 49 E CB -0.251 29.292 29.700 -0.261 0.000 0.746 49 E HN 0.345 nan 8.360 nan 0.000 0.452 50 W N 1.351 122.650 121.300 -0.001 0.000 2.381 50 W HA -0.027 4.633 4.660 0.000 0.000 0.301 50 W C 2.193 178.717 176.519 0.009 0.000 1.205 50 W CA 1.085 58.432 57.345 0.003 0.000 1.285 50 W CB -1.016 28.443 29.460 -0.001 0.000 1.133 50 W HN 0.317 nan 8.180 nan 0.000 0.521 51 E N 0.305 120.642 120.200 0.228 0.000 2.058 51 E HA -0.180 4.171 4.350 0.000 0.000 0.194 51 E C 2.219 178.875 176.600 0.094 0.000 0.997 51 E CA 1.746 58.227 56.400 0.135 0.000 0.801 51 E CB -0.180 29.577 29.700 0.096 0.000 0.746 51 E HN 0.057 nan 8.360 nan 0.000 0.450 52 A N 0.822 123.685 122.820 0.072 0.000 2.067 52 A HA -0.127 4.193 4.320 0.000 0.000 0.219 52 A C 1.883 179.503 177.584 0.059 0.000 1.158 52 A CA 1.123 53.189 52.037 0.048 0.000 0.661 52 A CB -0.164 18.849 19.000 0.023 0.000 0.801 52 A HN 0.108 nan 8.150 nan 0.000 0.452 53 K N -1.193 119.262 120.400 0.092 0.000 2.426 53 K HA 0.219 4.539 4.320 0.000 0.000 0.193 53 K C 0.752 177.403 176.600 0.085 0.000 1.028 53 K CA 0.410 56.754 56.287 0.095 0.000 1.047 53 K CB -0.010 32.574 32.500 0.140 0.000 0.821 53 K HN 0.594 nan 8.250 nan 0.000 0.513 54 G N 2.318 111.169 108.800 0.085 0.000 2.324 54 G HA2 -0.281 3.680 3.960 0.000 0.000 0.292 54 G HA3 -0.281 3.680 3.960 0.000 0.000 0.292 54 G C 0.126 175.063 174.900 0.062 0.000 1.079 54 G CA 0.223 45.363 45.100 0.066 0.000 1.026 54 G HN 0.424 nan 8.290 nan 0.000 0.506 55 Q N -1.633 118.214 119.800 0.080 0.000 2.280 55 Q HA 0.433 4.773 4.340 0.000 0.000 0.244 55 Q C 0.817 176.843 176.000 0.042 0.000 0.847 55 Q CA 0.903 56.732 55.803 0.043 0.000 0.945 55 Q CB 0.768 29.515 28.738 0.015 0.000 1.115 55 Q HN 0.919 nan 8.270 nan 0.000 0.513 56 L N -3.249 118.022 121.223 0.079 0.000 2.600 56 L HA 0.630 4.970 4.340 0.000 0.000 0.257 56 L C -1.056 175.864 176.870 0.084 0.000 1.048 56 L CA -1.238 53.652 54.840 0.083 0.000 0.869 56 L CB 1.479 43.600 42.059 0.104 0.000 1.482 56 L HN -0.195 nan 8.230 nan 0.000 0.408 57 R N 0.513 121.058 120.500 0.074 0.000 2.532 57 R HA 0.890 5.230 4.340 0.000 0.000 0.295 57 R C -1.649 174.691 176.300 0.068 0.000 0.968 57 R CA -0.672 55.466 56.100 0.064 0.000 0.916 57 R CB 1.960 32.289 30.300 0.049 0.000 1.124 57 R HN 0.635 nan 8.270 nan 0.000 0.463 58 V N 3.824 123.773 119.914 0.060 0.000 2.483 58 V HA 0.358 4.478 4.120 0.000 0.000 0.295 58 V C -0.453 175.664 176.094 0.038 0.000 1.035 58 V CA -0.740 61.592 62.300 0.054 0.000 0.896 58 V CB 1.636 33.490 31.823 0.053 0.000 0.986 58 V HN 0.720 nan 8.190 nan 0.000 0.447 59 K N 3.715 124.135 120.400 0.034 0.000 2.449 59 K HA 0.465 4.785 4.320 0.000 0.000 0.257 59 K C -0.144 176.466 176.600 0.017 0.000 0.989 59 K CA -0.444 55.857 56.287 0.023 0.000 0.916 59 K CB 0.682 33.196 32.500 0.023 0.000 1.136 59 K HN 0.545 nan 8.250 nan 0.000 0.439 60 R N 4.432 124.939 120.500 0.012 0.000 2.891 60 R HA 0.147 4.487 4.340 0.000 0.000 0.248 60 R C -0.790 175.509 176.300 -0.001 0.000 1.439 60 R CA -0.104 56.000 56.100 0.007 0.000 1.288 60 R CB 0.031 30.334 30.300 0.006 0.000 1.212 60 R HN 0.658 nan 8.270 nan 0.000 0.605 61 K N -0.430 119.967 120.400 -0.006 0.000 2.735 61 K HA 0.272 4.593 4.320 0.000 0.000 0.295 61 K C -1.288 175.296 176.600 -0.027 0.000 1.052 61 K CA -1.152 55.124 56.287 -0.017 0.000 0.853 61 K CB 0.946 33.435 32.500 -0.017 0.000 1.535 61 K HN -0.104 nan 8.250 nan 0.000 0.383 62 K N 1.014 121.386 120.400 -0.047 0.000 2.154 62 K HA 0.299 4.619 4.320 0.000 0.000 0.264 62 K C -0.079 176.468 176.600 -0.088 0.000 1.008 62 K CA -0.824 55.420 56.287 -0.071 0.000 0.937 62 K CB 1.277 33.717 32.500 -0.100 0.000 1.002 62 K HN 0.365 nan 8.250 nan 0.000 0.469 63 V N 1.219 121.073 119.914 -0.100 0.000 2.740 63 V HA 0.218 4.338 4.120 0.000 0.000 0.303 63 V C 0.902 176.872 176.094 -0.206 0.000 1.054 63 V CA -0.145 62.106 62.300 -0.081 0.000 1.106 63 V CB 0.761 32.577 31.823 -0.012 0.000 0.957 63 V HN 0.965 nan 8.190 nan 0.000 0.486 64 G N 1.810 110.579 108.800 -0.051 0.000 2.818 64 G HA2 0.490 4.450 3.960 0.000 0.000 0.286 64 G HA3 0.490 4.450 3.960 0.000 0.000 0.286 64 G C 0.212 175.313 174.900 0.335 0.000 1.364 64 G CA -0.433 44.664 45.100 -0.006 0.000 0.938 64 G HN 0.619 nan 8.290 nan 0.000 0.490 65 E N -0.156 120.309 120.200 0.440 0.000 2.118 65 E HA -0.140 4.210 4.350 0.000 0.000 0.195 65 E C 1.904 178.594 176.600 0.150 0.000 0.992 65 E CA 0.998 57.586 56.400 0.314 0.000 0.804 65 E CB 0.171 29.989 29.700 0.198 0.000 0.741 65 E HN 0.473 nan 8.360 nan 0.000 0.458 66 E N 1.097 121.368 120.200 0.118 0.000 2.110 66 E HA -0.164 4.187 4.350 0.000 0.000 0.193 66 E C 1.492 178.130 176.600 0.065 0.000 0.988 66 E CA 0.812 57.255 56.400 0.071 0.000 0.804 66 E CB -0.145 29.588 29.700 0.055 0.000 0.745 66 E HN 0.278 nan 8.360 nan 0.000 0.458 67 D N 0.237 120.686 120.400 0.081 0.000 2.378 67 D HA -0.086 4.554 4.640 0.000 0.000 0.222 67 D C 1.416 177.751 176.300 0.058 0.000 0.980 67 D CA 0.602 54.641 54.000 0.066 0.000 0.907 67 D CB 0.093 40.934 40.800 0.069 0.000 0.899 67 D HN 0.237 nan 8.370 nan 0.000 0.527 68 L N -0.520 120.739 121.223 0.058 0.000 2.808 68 L HA 0.230 4.570 4.340 0.000 0.000 0.246 68 L C 1.896 178.776 176.870 0.016 0.000 1.153 68 L CA -0.073 54.786 54.840 0.032 0.000 0.956 68 L CB 0.415 42.488 42.059 0.023 0.000 1.270 68 L HN -0.104 nan 8.230 nan 0.000 0.528 69 L N -0.215 121.022 121.223 0.024 0.000 2.102 69 L HA 0.056 4.397 4.340 0.000 0.000 0.202 69 L C 1.057 177.941 176.870 0.024 0.000 1.076 69 L CA 1.051 55.902 54.840 0.018 0.000 0.761 69 L CB 0.028 42.099 42.059 0.021 0.000 0.921 69 L HN 0.363 nan 8.230 nan 0.000 0.444 70 N N 0.104 118.824 118.700 0.033 0.000 2.598 70 N HA 0.196 4.936 4.740 0.000 0.000 0.309 70 N C -1.161 174.386 175.510 0.061 0.000 1.645 70 N CA 0.099 53.175 53.050 0.043 0.000 0.936 70 N CB 1.531 40.039 38.487 0.035 0.000 1.323 70 N HN -0.083 nan 8.380 nan 0.000 0.497 71 V N 1.697 121.650 119.914 0.064 0.000 2.378 71 V HA 0.232 4.352 4.120 0.000 0.000 0.288 71 V C 1.058 177.230 176.094 0.129 0.000 1.016 71 V CA -0.727 61.623 62.300 0.084 0.000 0.840 71 V CB 1.222 33.068 31.823 0.038 0.000 0.994 71 V HN 0.203 nan 8.190 nan 0.000 0.431 72 F N 5.056 125.018 119.950 0.021 0.000 2.075 72 F HA 0.080 4.607 4.527 0.001 0.000 0.297 72 F C 0.581 176.450 175.800 0.115 0.000 1.113 72 F CA 1.290 59.314 58.000 0.040 0.000 1.218 72 F CB 0.139 39.151 39.000 0.020 0.000 0.984 72 F HN 0.376 nan 8.300 nan 0.000 0.472 73 F N 1.403 121.275 119.950 -0.131 0.000 2.507 73 F HA 0.487 5.014 4.527 0.000 0.000 0.328 73 F C -1.093 174.615 175.800 -0.153 0.000 1.136 73 F CA -1.155 56.687 58.000 -0.265 0.000 0.930 73 F CB 0.933 39.785 39.000 -0.247 0.000 1.166 73 F HN -0.321 nan 8.300 nan 0.000 0.436 74 I N 7.207 127.523 120.570 -0.423 0.000 2.378 74 I HA 0.346 4.516 4.170 0.000 0.000 0.291 74 I C -0.967 174.744 176.117 -0.676 0.000 0.992 74 I CA -1.019 60.019 61.300 -0.436 0.000 1.154 74 I CB 1.826 39.715 38.000 -0.184 0.000 1.315 74 I HN 0.253 nan 8.210 nan 0.000 0.448 75 V N 7.408 126.979 119.914 -0.571 0.000 2.370 75 V HA 0.297 4.417 4.120 0.000 0.000 0.283 75 V C 0.026 176.032 176.094 -0.146 0.000 1.023 75 V CA -0.680 61.398 62.300 -0.370 0.000 0.857 75 V CB 1.821 33.507 31.823 -0.229 0.000 0.985 75 V HN 0.372 nan 8.190 nan 0.000 0.443 76 V N 4.489 124.351 119.914 -0.086 0.000 2.333 76 V HA 0.670 4.791 4.120 0.000 0.000 0.274 76 V C 0.618 176.711 176.094 -0.001 0.000 1.028 76 V CA 0.030 62.314 62.300 -0.026 0.000 0.851 76 V CB 1.181 32.999 31.823 -0.009 0.000 1.000 76 V HN 0.996 nan 8.190 nan 0.000 0.456 77 A N 3.203 126.030 122.820 0.012 0.000 3.045 77 A HA 0.555 4.875 4.320 0.000 0.000 0.244 77 A C 0.211 177.810 177.584 0.026 0.000 0.917 77 A CA -0.066 51.986 52.037 0.025 0.000 1.075 77 A CB 0.717 19.737 19.000 0.033 0.000 1.202 77 A HN 0.648 nan 8.150 nan 0.000 0.486 78 T N -1.109 113.459 114.554 0.024 0.000 2.898 78 T HA 0.399 4.749 4.350 0.000 0.000 0.283 78 T C 0.694 175.408 174.700 0.023 0.000 1.059 78 T CA -0.128 61.985 62.100 0.022 0.000 0.958 78 T CB 0.727 69.606 68.868 0.018 0.000 1.594 78 T HN 0.227 nan 8.240 nan 0.000 0.598 79 N N -0.222 118.490 118.700 0.020 0.000 2.166 79 N HA 0.187 4.928 4.740 0.000 0.000 0.222 79 N C -1.157 174.364 175.510 0.018 0.000 1.282 79 N CA -0.013 53.049 53.050 0.020 0.000 0.890 79 N CB 0.457 38.954 38.487 0.017 0.000 1.114 79 N HN 0.509 nan 8.380 nan 0.000 0.494 80 D N 1.579 121.988 120.400 0.014 0.000 2.343 80 D HA 0.029 4.669 4.640 0.000 0.000 0.255 80 D C 1.553 177.866 176.300 0.021 0.000 1.187 80 D CA -0.002 54.005 54.000 0.011 0.000 0.875 80 D CB 1.038 41.837 40.800 -0.001 0.000 1.136 80 D HN 0.255 nan 8.370 nan 0.000 0.469 81 Q N 2.160 121.975 119.800 0.025 0.000 2.224 81 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 81 Q C 1.464 177.491 176.000 0.046 0.000 0.970 81 Q CA 1.225 57.049 55.803 0.036 0.000 0.865 81 Q CB -0.016 28.741 28.738 0.033 0.000 0.922 81 Q HN 0.415 nan 8.270 nan 0.000 0.445 82 A N 1.147 123.991 122.820 0.039 0.000 1.929 82 A HA -0.048 4.272 4.320 0.000 0.000 0.216 82 A C 2.302 179.936 177.584 0.083 0.000 1.176 82 A CA 1.226 53.295 52.037 0.055 0.000 0.628 82 A CB -0.640 18.375 19.000 0.025 0.000 0.816 82 A HN 0.235 nan 8.150 nan 0.000 0.444 83 V N 1.157 121.096 119.914 0.042 0.000 2.220 83 V HA -0.335 3.785 4.120 0.000 0.000 0.246 83 V C 2.325 178.496 176.094 0.128 0.000 1.049 83 V CA 2.160 64.494 62.300 0.057 0.000 1.003 83 V CB -1.147 30.683 31.823 0.011 0.000 0.634 83 V HN 0.581 nan 8.190 nan 0.000 0.444 84 N N 0.405 119.154 118.700 0.082 0.000 2.073 84 N HA -0.289 4.452 4.740 0.000 0.000 0.199 84 N C 1.833 177.395 175.510 0.088 0.000 1.023 84 N CA 2.370 55.465 53.050 0.074 0.000 0.880 84 N CB -0.309 38.212 38.487 0.057 0.000 1.052 84 N HN 0.584 nan 8.380 nan 0.000 0.449 85 K N -0.107 120.352 120.400 0.099 0.000 2.025 85 K HA -0.107 4.213 4.320 0.000 0.000 0.207 85 K C 2.059 178.723 176.600 0.107 0.000 1.049 85 K CA 0.891 57.230 56.287 0.088 0.000 0.933 85 K CB -0.403 32.148 32.500 0.085 0.000 0.714 85 K HN 0.114 nan 8.250 nan 0.000 0.438 86 F N 2.059 122.010 119.950 0.002 0.000 2.069 86 F HA -0.298 4.230 4.527 0.000 0.000 0.298 86 F C 1.982 177.779 175.800 -0.004 0.000 1.113 86 F CA 1.435 59.435 58.000 -0.001 0.000 1.214 86 F CB -0.371 38.629 39.000 -0.000 0.000 0.978 86 F HN -0.270 nan 8.300 nan 0.000 0.474 87 V N 0.291 120.321 119.914 0.194 0.000 2.231 87 V HA -0.318 3.802 4.120 0.000 0.000 0.248 87 V C 1.733 177.800 176.094 -0.045 0.000 1.054 87 V CA 2.082 64.413 62.300 0.053 0.000 1.015 87 V CB -0.973 30.901 31.823 0.086 0.000 0.638 87 V HN 0.220 nan 8.190 nan 0.000 0.444 92 K N 1.828 122.195 120.400 -0.055 0.000 2.120 92 K HA 0.374 4.694 4.320 0.000 0.000 0.245 92 K C -0.198 176.379 176.600 -0.038 0.000 1.024 92 K CA -0.674 55.588 56.287 -0.042 0.000 0.906 92 K CB 0.317 32.798 32.500 -0.032 0.000 1.051 92 K HN 0.504 nan 8.250 nan 0.000 0.491 93 N N 1.175 119.856 118.700 -0.032 0.000 2.347 93 N HA -0.058 4.682 4.740 0.000 0.000 0.253 93 N C -0.162 175.331 175.510 -0.028 0.000 1.274 93 N CA 0.211 53.244 53.050 -0.028 0.000 0.941 93 N CB 0.450 38.923 38.487 -0.023 0.000 1.200 93 N HN 0.547 nan 8.380 nan 0.000 0.514 94 D N -0.719 119.664 120.400 -0.028 0.000 2.921 94 D HA -0.206 4.435 4.640 0.000 0.000 0.202 94 D C 0.032 176.304 176.300 -0.048 0.000 1.082 94 D CA 1.262 55.244 54.000 -0.031 0.000 1.014 94 D CB -0.770 40.018 40.800 -0.019 0.000 1.120 94 D HN 0.531 nan 8.370 nan 0.000 0.416 95 Q N 1.022 120.793 119.800 -0.048 0.000 2.307 95 Q HA 0.328 4.669 4.340 0.000 0.000 0.261 95 Q C -0.121 175.837 176.000 -0.071 0.000 1.051 95 Q CA -0.108 55.658 55.803 -0.062 0.000 0.911 95 Q CB 0.274 28.983 28.738 -0.048 0.000 1.227 95 Q HN 0.331 nan 8.270 nan 0.000 0.418 96 L N 4.514 125.664 121.223 -0.122 0.000 2.584 96 L HA 0.195 4.535 4.340 0.000 0.000 0.272 96 L C -0.240 176.660 176.870 0.049 0.000 1.195 96 L CA -0.036 54.763 54.840 -0.068 0.000 0.920 96 L CB 0.148 42.078 42.059 -0.214 0.000 1.173 96 L HN 0.497 nan 8.230 nan 0.000 0.489 97 V N 5.468 125.428 119.914 0.077 0.000 2.777 97 V HA 0.317 4.437 4.120 0.000 0.000 0.306 97 V C -0.825 175.310 176.094 0.069 0.000 1.112 97 V CA -0.681 61.630 62.300 0.018 0.000 0.917 97 V CB 2.344 34.146 31.823 -0.034 0.000 1.018 97 V HN 0.878 nan 8.190 nan 0.000 0.426 98 N N 7.353 126.057 118.700 0.007 0.000 2.444 98 N HA 0.344 5.084 4.740 0.000 0.000 0.262 98 N C -0.692 174.812 175.510 -0.010 0.000 0.974 98 N CA -0.697 52.382 53.050 0.048 0.000 0.933 98 N CB 1.188 39.746 38.487 0.120 0.000 1.137 98 N HN 0.636 nan 8.380 nan 0.000 0.498 99 M N 3.830 123.433 119.600 0.006 0.000 2.852 99 M HA 0.160 4.640 4.480 0.000 0.000 0.321 99 M C 1.107 177.413 176.300 0.010 0.000 1.337 99 M CA -0.202 55.099 55.300 0.002 0.000 1.406 99 M CB 0.129 32.730 32.600 0.002 0.000 1.152 99 M HN 0.603 nan 8.290 nan 0.000 0.508 100 A N 1.379 124.209 122.820 0.016 0.000 1.933 100 A HA -0.055 4.266 4.320 0.000 0.000 0.218 100 A C 1.845 179.446 177.584 0.028 0.000 1.175 100 A CA 1.464 53.517 52.037 0.027 0.000 0.628 100 A CB -0.096 18.925 19.000 0.036 0.000 0.814 100 A HN 0.624 nan 8.150 nan 0.000 0.444 101 S N 0.660 116.378 115.700 0.031 0.000 2.803 101 S HA 0.276 4.747 4.470 0.000 0.000 0.228 101 S C 0.696 175.330 174.600 0.057 0.000 0.953 101 S CA 0.525 58.750 58.200 0.042 0.000 0.983 101 S CB -1.195 62.029 63.200 0.040 0.000 0.784 101 S HN 1.306 nan 8.310 nan 0.000 0.498 102 S N 1.082 116.809 115.700 0.045 0.000 3.160 102 S HA -0.321 4.150 4.470 0.000 0.000 0.634 102 S C 0.536 175.207 174.600 0.119 0.000 2.861 102 S CA 0.696 58.930 58.200 0.057 0.000 3.097 102 S CB -1.386 61.879 63.200 0.108 0.000 0.331 102 S HN 0.425 nan 8.310 nan 0.000 1.767 103 F N 2.573 122.532 119.950 0.015 0.000 2.187 103 F HA 0.206 4.734 4.527 0.000 0.000 0.295 103 F C 1.860 177.669 175.800 0.015 0.000 1.091 103 F CA 1.317 59.326 58.000 0.015 0.000 1.308 103 F CB -0.656 38.352 39.000 0.013 0.000 1.030 103 F HN 1.021 nan 8.300 nan 0.000 0.487 104 S N 1.155 116.885 115.700 0.050 0.000 2.576 104 S HA 0.085 4.556 4.470 0.000 0.000 0.272 104 S C -0.350 174.204 174.600 -0.078 0.000 1.352 104 S CA -0.811 57.364 58.200 -0.042 0.000 1.021 104 S CB 0.476 63.712 63.200 0.060 0.000 0.887 104 S HN 0.251 nan 8.310 nan 0.000 0.542 105 D N 0.535 120.886 120.400 -0.082 0.000 2.332 105 D HA 0.608 5.248 4.640 0.000 0.000 0.252 105 D C 0.850 177.135 176.300 -0.025 0.000 1.050 105 D CA -0.213 53.751 54.000 -0.060 0.000 0.970 105 D CB 1.148 41.907 40.800 -0.068 0.000 1.141 105 D HN 0.697 nan 8.370 nan 0.000 0.485 106 G N -0.123 108.670 108.800 -0.012 0.000 2.714 106 G HA2 0.086 4.047 3.960 0.000 0.000 0.197 106 G HA3 0.086 4.047 3.960 0.000 0.000 0.197 106 G C 0.646 175.545 174.900 -0.002 0.000 1.449 106 G CA -0.337 44.761 45.100 -0.003 0.000 1.065 106 G HN 0.516 nan 8.290 nan 0.000 0.575 107 N N -0.937 117.765 118.700 0.005 0.000 2.236 107 N HA 0.126 4.867 4.740 0.000 0.000 0.196 107 N C -0.052 175.464 175.510 0.010 0.000 1.114 107 N CA 0.030 53.080 53.050 -0.000 0.000 0.859 107 N CB 0.628 39.108 38.487 -0.012 0.000 0.982 107 N HN 0.150 nan 8.380 nan 0.000 0.493 108 I N 1.018 121.612 120.570 0.041 0.000 2.436 108 I HA 0.351 4.521 4.170 0.000 0.000 0.289 108 I C -0.450 175.705 176.117 0.065 0.000 1.010 108 I CA -0.517 60.821 61.300 0.063 0.000 1.098 108 I CB 1.663 39.767 38.000 0.173 0.000 1.266 108 I HN 0.033 nan 8.210 nan 0.000 0.434 109 Q N 4.810 124.634 119.800 0.039 0.000 2.345 109 Q HA 0.643 4.984 4.340 0.000 0.000 0.268 109 Q C -1.011 175.016 176.000 0.044 0.000 1.054 109 Q CA -0.768 55.055 55.803 0.034 0.000 0.835 109 Q CB 3.386 32.128 28.738 0.005 0.000 1.339 109 Q HN 0.474 nan 8.270 nan 0.000 0.447 110 I N 4.081 124.684 120.570 0.055 0.000 2.307 110 I HA 0.290 4.461 4.170 0.000 0.000 0.289 110 I C -1.851 174.283 176.117 0.029 0.000 1.021 110 I CA -1.762 59.571 61.300 0.055 0.000 1.224 110 I CB 0.945 39.000 38.000 0.092 0.000 1.376 110 I HN 0.413 nan 8.210 nan 0.000 0.470 111 P HA 0.254 nan 4.420 nan 0.000 0.272 111 P C -0.517 176.791 177.300 0.013 0.000 1.240 111 P CA -0.510 62.592 63.100 0.002 0.000 0.791 111 P CB 0.737 32.424 31.700 -0.021 0.000 0.978 112 A N 1.636 124.469 122.820 0.021 0.000 2.407 112 A HA 0.315 4.635 4.320 0.000 0.000 0.248 112 A C 0.036 177.642 177.584 0.037 0.000 1.082 112 A CA 0.017 52.078 52.037 0.041 0.000 0.785 112 A CB -0.155 18.880 19.000 0.058 0.000 1.020 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 Q N -0.517 119.316 119.800 0.055 0.000 2.379 113 Q HA 0.643 4.983 4.340 0.000 0.000 0.278 113 Q C -1.250 174.822 176.000 0.120 0.000 1.068 113 Q CA -0.424 55.390 55.803 0.018 0.000 0.816 113 Q CB 2.531 31.252 28.738 -0.028 0.000 1.387 113 Q HN 0.805 nan 8.270 nan 0.000 0.413 114 F N -1.827 118.104 119.950 -0.031 0.000 2.629 114 F HA 0.882 5.410 4.527 0.000 0.000 0.316 114 F C -0.905 174.876 175.800 -0.032 0.000 1.081 114 F CA -0.946 57.041 58.000 -0.022 0.000 0.954 114 F CB 1.904 40.898 39.000 -0.010 0.000 1.337 114 F HN 0.390 nan 8.300 nan 0.000 0.474 115 S N 0.799 116.533 115.700 0.056 0.000 2.542 115 S HA 0.670 5.141 4.470 0.000 0.000 0.293 115 S C -1.132 173.550 174.600 0.137 0.000 1.089 115 S CA -0.830 57.342 58.200 -0.046 0.000 0.961 115 S CB 1.056 64.250 63.200 -0.011 0.000 1.062 115 S HN 0.636 nan 8.310 nan 0.000 0.483 116 R N 2.607 123.156 120.500 0.081 0.000 2.363 116 R HA 0.437 4.778 4.340 0.000 0.000 0.297 116 R C 0.962 177.332 176.300 0.117 0.000 1.208 116 R CA 0.264 56.469 56.100 0.175 0.000 1.121 116 R CB 0.164 30.638 30.300 0.290 0.000 1.124 116 R HN 1.058 nan 8.270 nan 0.000 0.561 117 G N 2.711 111.559 108.800 0.081 0.000 2.591 117 G HA2 -0.433 3.527 3.960 0.000 0.000 0.298 117 G HA3 -0.433 3.527 3.960 0.000 0.000 0.298 117 G C 0.846 175.741 174.900 -0.008 0.000 1.195 117 G CA 0.367 45.490 45.100 0.038 0.000 0.989 117 G HN 0.578 nan 8.290 nan 0.000 0.551 118 R N -0.113 120.371 120.500 -0.027 0.000 2.235 118 R HA 0.185 4.526 4.340 0.000 0.000 0.213 118 R C 1.333 177.598 176.300 -0.060 0.000 1.059 118 R CA 0.571 56.633 56.100 -0.064 0.000 0.997 118 R CB -0.206 30.040 30.300 -0.090 0.000 0.884 118 R HN 0.408 nan 8.270 nan 0.000 0.462 119 L N 0.686 121.889 121.223 -0.033 0.000 2.367 119 L HA 0.160 4.500 4.340 0.000 0.000 0.275 119 L C -0.342 176.423 176.870 -0.175 0.000 1.129 119 L CA 0.478 55.268 54.840 -0.084 0.000 0.839 119 L CB 1.558 43.596 42.059 -0.035 0.000 1.133 119 L HN -0.198 nan 8.230 nan 0.000 0.453 120 S N 5.550 121.110 115.700 -0.234 0.000 2.557 120 S HA 0.723 5.194 4.470 0.000 0.000 0.291 120 S C -1.046 173.313 174.600 -0.402 0.000 1.116 120 S CA -0.737 57.278 58.200 -0.308 0.000 0.992 120 S CB 0.674 63.755 63.200 -0.199 0.000 1.028 120 S HN 0.631 nan 8.310 nan 0.000 0.484 121 L N 3.513 124.381 121.223 -0.592 0.000 2.341 121 L HA 0.832 5.172 4.340 0.000 0.000 0.278 121 L C -0.128 176.540 176.870 -0.336 0.000 1.005 121 L CA -0.830 53.696 54.840 -0.522 0.000 0.818 121 L CB 1.880 43.491 42.059 -0.746 0.000 1.259 121 L HN 0.771 nan 8.230 nan 0.000 0.418 122 A N 4.350 127.047 122.820 -0.205 0.000 2.331 122 A HA 0.886 5.206 4.320 0.000 0.000 0.320 122 A C -0.941 176.599 177.584 -0.073 0.000 1.138 122 A CA -0.395 51.571 52.037 -0.118 0.000 0.790 122 A CB 1.011 19.945 19.000 -0.110 0.000 1.206 122 A HN 0.560 nan 8.150 nan 0.000 0.470 123 I N 1.160 121.714 120.570 -0.026 0.000 2.498 123 I HA 0.614 4.784 4.170 0.000 0.000 0.290 123 I C 0.197 176.315 176.117 0.001 0.000 1.032 123 I CA -0.123 61.175 61.300 -0.002 0.000 1.073 123 I CB 2.264 40.287 38.000 0.037 0.000 1.251 123 I HN 0.513 nan 8.210 nan 0.000 0.426 124 S N 1.934 117.632 115.700 -0.003 0.000 2.564 124 S HA 0.675 5.145 4.470 0.000 0.000 0.274 124 S C 0.082 174.684 174.600 0.004 0.000 1.124 124 S CA -0.156 58.044 58.200 -0.001 0.000 0.869 124 S CB 1.502 64.697 63.200 -0.009 0.000 1.105 124 S HN 0.757 nan 8.310 nan 0.000 0.472 125 T N -0.439 114.117 114.554 0.004 0.000 3.252 125 T HA 0.307 4.658 4.350 0.000 0.000 0.286 125 T C -0.052 174.646 174.700 -0.003 0.000 1.013 125 T CA 0.236 62.339 62.100 0.005 0.000 0.914 125 T CB -0.274 68.600 68.868 0.010 0.000 1.131 125 T HN 0.649 nan 8.240 nan 0.000 0.529 126 D N 1.256 121.650 120.400 -0.010 0.000 2.772 126 D HA -0.155 4.485 4.640 0.000 0.000 0.233 126 D C 1.345 177.618 176.300 -0.044 0.000 1.143 126 D CA 1.718 55.705 54.000 -0.022 0.000 0.700 126 D CB -1.601 39.191 40.800 -0.014 0.000 1.076 126 D HN 1.080 nan 8.370 nan 0.000 0.430 127 G N -1.411 107.363 108.800 -0.043 0.000 2.186 127 G HA2 -0.301 3.660 3.960 0.000 0.000 0.266 127 G HA3 -0.301 3.660 3.960 0.000 0.000 0.266 127 G C 1.439 176.312 174.900 -0.044 0.000 0.982 127 G CA 1.367 46.429 45.100 -0.064 0.000 0.670 127 G HN 1.306 nan 8.290 nan 0.000 0.533 128 A N -0.820 121.989 122.820 -0.017 0.000 1.940 128 A HA 0.398 4.718 4.320 0.000 0.000 0.219 128 A C 1.626 179.226 177.584 0.028 0.000 1.176 128 A CA 2.450 54.493 52.037 0.010 0.000 0.631 128 A CB -0.011 18.996 19.000 0.013 0.000 0.814 128 A HN 1.806 nan 8.150 nan 0.000 0.446 129 S N -1.935 113.779 115.700 0.023 0.000 2.382 129 S HA 0.445 4.915 4.470 0.000 0.000 0.228 129 S C -2.580 172.035 174.600 0.026 0.000 0.996 129 S CA -0.823 57.395 58.200 0.031 0.000 1.094 129 S CB 1.050 64.268 63.200 0.030 0.000 1.209 129 S HN -0.004 nan 8.310 nan 0.000 0.420 130 P HA -0.070 nan 4.420 nan 0.000 0.217 130 P C 1.342 178.658 177.300 0.027 0.000 1.148 130 P CA 0.939 64.056 63.100 0.027 0.000 0.828 130 P CB 0.118 31.838 31.700 0.033 0.000 0.783 131 L N -1.875 119.364 121.223 0.028 0.000 2.072 131 L HA -0.131 4.209 4.340 0.000 0.000 0.205 131 L C 2.375 179.258 176.870 0.022 0.000 1.079 131 L CA 0.814 55.669 54.840 0.024 0.000 0.752 131 L CB -1.066 41.008 42.059 0.024 0.000 0.906 131 L HN -0.025 nan 8.230 nan 0.000 0.436 132 L N -0.309 120.928 121.223 0.023 0.000 2.012 132 L HA -0.204 4.136 4.340 0.000 0.000 0.210 132 L C 2.491 179.375 176.870 0.024 0.000 1.073 132 L CA 2.126 56.980 54.840 0.022 0.000 0.748 132 L CB -0.822 41.250 42.059 0.022 0.000 0.891 132 L HN 0.167 nan 8.230 nan 0.000 0.431 133 T N -0.331 114.237 114.554 0.025 0.000 2.665 133 T HA -0.292 4.058 4.350 0.000 0.000 0.268 133 T C 1.868 176.587 174.700 0.033 0.000 1.035 133 T CA 1.980 64.098 62.100 0.029 0.000 1.151 133 T CB -0.269 68.614 68.868 0.026 0.000 0.862 133 T HN 0.389 nan 8.240 nan 0.000 0.438 134 K N 0.999 121.415 120.400 0.027 0.000 2.026 134 K HA -0.127 4.193 4.320 0.000 0.000 0.208 134 K C 2.526 179.135 176.600 0.015 0.000 1.048 134 K CA 1.263 57.564 56.287 0.022 0.000 0.929 134 K CB -0.162 32.349 32.500 0.018 0.000 0.713 134 K HN 0.161 nan 8.250 nan 0.000 0.439 135 R N 0.782 121.290 120.500 0.014 0.000 2.096 135 R HA -0.170 4.170 4.340 0.000 0.000 0.240 135 R C 2.264 178.571 176.300 0.013 0.000 1.139 135 R CA 2.117 58.223 56.100 0.010 0.000 0.952 135 R CB -0.411 29.896 30.300 0.012 0.000 0.854 135 R HN 0.313 nan 8.270 nan 0.000 0.436 136 I N 0.866 121.452 120.570 0.026 0.000 2.226 136 I HA -0.273 3.897 4.170 0.000 0.000 0.245 136 I C 2.708 178.857 176.117 0.053 0.000 1.100 136 I CA 1.320 62.644 61.300 0.040 0.000 1.374 136 I CB -0.315 37.713 38.000 0.046 0.000 1.057 136 I HN 0.283 nan 8.210 nan 0.000 0.413 137 K N 1.222 121.654 120.400 0.055 0.000 2.063 137 K HA -0.229 4.091 4.320 0.000 0.000 0.208 137 K C 1.913 178.465 176.600 -0.081 0.000 1.048 137 K CA 1.701 58.025 56.287 0.063 0.000 0.928 137 K CB -0.016 32.532 32.500 0.080 0.000 0.713 137 K HN 0.359 nan 8.250 nan 0.000 0.442 138 E N 0.442 120.602 120.200 -0.066 0.000 2.077 138 E HA -0.185 4.166 4.350 0.000 0.000 0.193 138 E C 1.712 178.263 176.600 -0.083 0.000 0.989 138 E CA 1.473 57.816 56.400 -0.095 0.000 0.800 138 E CB -0.022 29.647 29.700 -0.051 0.000 0.746 138 E HN 0.377 nan 8.360 nan 0.000 0.452 139 D N 0.720 121.102 120.400 -0.031 0.000 2.117 139 D HA -0.134 4.506 4.640 0.000 0.000 0.197 139 D C 2.077 178.387 176.300 0.017 0.000 0.987 139 D CA 0.878 54.874 54.000 -0.006 0.000 0.829 139 D CB -0.228 40.583 40.800 0.017 0.000 0.961 139 D HN 0.173 nan 8.370 nan 0.000 0.460 140 L N 0.429 121.684 121.223 0.054 0.000 2.093 140 L HA -0.088 4.253 4.340 0.000 0.000 0.208 140 L C 2.516 179.411 176.870 0.041 0.000 1.085 140 L CA 0.646 55.602 54.840 0.194 0.000 0.755 140 L CB -0.339 41.934 42.059 0.357 0.000 0.904 140 L HN -0.095 nan 8.230 nan 0.000 0.435 141 S N -0.655 114.797 115.700 -0.412 0.000 2.359 141 S HA -0.235 4.235 4.470 0.000 0.000 0.224 141 S C 2.257 176.737 174.600 -0.199 0.000 1.035 141 S CA 1.700 59.535 58.200 -0.608 0.000 1.018 141 S CB -0.226 62.625 63.200 -0.583 0.000 0.876 141 S HN 0.421 nan 8.310 nan 0.000 0.448 142 S N 1.923 117.552 115.700 -0.119 0.000 2.365 142 S HA -0.174 4.297 4.470 0.000 0.000 0.221 142 S C 1.831 176.406 174.600 -0.041 0.000 1.037 142 S CA 1.532 59.697 58.200 -0.059 0.000 1.060 142 S CB -0.602 62.569 63.200 -0.047 0.000 0.974 142 S HN 0.504 nan 8.310 nan 0.000 0.427 143 N N -0.024 118.645 118.700 -0.053 0.000 2.223 143 N HA -0.051 4.689 4.740 0.000 0.000 0.185 143 N C -0.354 174.947 175.510 -0.348 0.000 1.016 143 N CA 0.912 53.845 53.050 -0.196 0.000 0.863 143 N CB -0.248 38.076 38.487 -0.273 0.000 0.983 143 N HN 0.513 nan 8.380 nan 0.000 0.429 144 Y N 1.289 121.594 120.300 0.009 0.000 2.721 144 Y HA 0.181 4.731 4.550 0.000 0.000 0.328 144 Y C 0.257 176.239 175.900 0.136 0.000 1.003 144 Y CA -1.421 56.653 58.100 -0.043 0.000 1.275 144 Y CB 0.439 38.760 38.460 -0.232 0.000 1.097 144 Y HN -0.009 nan 8.280 nan 0.000 0.514 145 D N -0.067 120.525 120.400 0.319 0.000 2.530 145 D HA 0.111 4.751 4.640 0.000 0.000 0.282 145 D C 0.668 177.145 176.300 0.294 0.000 1.204 145 D CA -0.465 53.669 54.000 0.224 0.000 1.093 145 D CB 0.525 41.396 40.800 0.118 0.000 1.154 145 D HN 0.278 nan 8.370 nan 0.000 0.593 146 E N -0.838 119.472 120.200 0.183 0.000 2.401 146 E HA -0.115 4.235 4.350 0.000 0.000 0.199 146 E C 1.926 178.621 176.600 0.159 0.000 1.023 146 E CA 1.246 57.745 56.400 0.164 0.000 0.859 146 E CB -0.312 29.449 29.700 0.101 0.000 0.780 146 E HN 0.489 nan 8.360 nan 0.000 0.523 147 S N -0.353 115.428 115.700 0.135 0.000 2.400 147 S HA -0.245 4.225 4.470 0.000 0.000 0.232 147 S C 1.777 176.409 174.600 0.054 0.000 1.025 147 S CA 0.926 59.147 58.200 0.034 0.000 0.993 147 S CB -0.592 62.552 63.200 -0.093 0.000 0.808 147 S HN 0.366 nan 8.310 nan 0.000 0.478 148 Y N 2.551 122.972 120.300 0.202 0.000 2.439 148 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 148 Y C 2.983 179.015 175.900 0.220 0.000 1.130 148 Y CA 1.281 59.549 58.100 0.280 0.000 1.254 148 Y CB -0.872 37.770 38.460 0.303 0.000 1.000 148 Y HN 0.297 nan 8.280 nan 0.000 0.554 149 T N -0.573 114.155 114.554 0.289 0.000 2.737 149 T HA -0.219 4.131 4.350 0.000 0.000 0.265 149 T C 1.920 176.718 174.700 0.164 0.000 1.038 149 T CA 1.390 63.606 62.100 0.193 0.000 1.144 149 T CB -0.214 68.745 68.868 0.152 0.000 0.866 149 T HN 0.252 nan 8.240 nan 0.000 0.434 150 Q N -0.054 119.843 119.800 0.161 0.000 2.119 150 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 150 Q C 2.119 178.263 176.000 0.239 0.000 0.972 150 Q CA 1.379 57.277 55.803 0.158 0.000 0.847 150 Q CB -0.419 28.388 28.738 0.115 0.000 0.903 150 Q HN 0.613 nan 8.270 nan 0.000 0.433 151 Y N 1.559 121.914 120.300 0.092 0.000 2.200 151 Y HA -0.150 4.401 4.550 0.000 0.000 0.290 151 Y C 2.319 178.349 175.900 0.217 0.000 1.137 151 Y CA 2.250 60.428 58.100 0.131 0.000 1.163 151 Y CB -0.660 37.793 38.460 -0.012 0.000 0.988 151 Y HN 0.274 nan 8.280 nan 0.000 0.518 152 T N -2.044 112.563 114.554 0.088 0.000 3.035 152 T HA -0.131 4.220 4.350 0.000 0.000 0.268 152 T C 1.683 176.409 174.700 0.044 0.000 1.109 152 T CA 1.196 63.280 62.100 -0.025 0.000 1.119 152 T CB -0.261 68.620 68.868 0.023 0.000 0.900 152 T HN 0.304 nan 8.240 nan 0.000 0.503 153 Q N 0.816 120.682 119.800 0.111 0.000 2.049 153 Q HA 0.024 4.364 4.340 0.000 0.000 0.198 153 Q C 1.825 177.933 176.000 0.180 0.000 0.971 153 Q CA 1.334 57.217 55.803 0.133 0.000 0.833 153 Q CB -0.869 27.943 28.738 0.123 0.000 0.896 153 Q HN 0.570 nan 8.270 nan 0.000 0.434 154 F N 0.427 120.427 119.950 0.083 0.000 2.065 154 F HA -0.207 4.321 4.527 0.000 0.000 0.298 154 F C 1.550 177.368 175.800 0.030 0.000 1.112 154 F CA 1.737 59.792 58.000 0.091 0.000 1.212 154 F CB -0.421 38.676 39.000 0.161 0.000 0.975 154 F HN 0.154 nan 8.300 nan 0.000 0.476 155 L N -1.065 120.001 121.223 -0.262 0.000 2.131 155 L HA -0.237 4.103 4.340 0.000 0.000 0.210 155 L C 2.388 179.089 176.870 -0.282 0.000 1.092 155 L CA 1.557 56.129 54.840 -0.446 0.000 0.759 155 L CB -1.014 40.822 42.059 -0.372 0.000 0.903 155 L HN 0.292 nan 8.230 nan 0.000 0.435 156 Y N 0.958 121.124 120.300 -0.222 0.000 2.133 156 Y HA -0.298 4.252 4.550 0.000 0.000 0.287 156 Y C 2.687 178.497 175.900 -0.150 0.000 1.134 156 Y CA 2.033 60.041 58.100 -0.154 0.000 1.133 156 Y CB -0.140 38.264 38.460 -0.094 0.000 0.987 156 Y HN 0.187 nan 8.280 nan 0.000 0.502 157 E N -0.712 119.431 120.200 -0.094 0.000 2.085 157 E HA -0.258 4.092 4.350 0.000 0.000 0.194 157 E C 2.194 178.656 176.600 -0.230 0.000 0.994 157 E CA 1.836 58.152 56.400 -0.140 0.000 0.801 157 E CB -0.402 29.290 29.700 -0.014 0.000 0.743 157 E HN 0.576 nan 8.360 nan 0.000 0.453 158 C N 0.291 119.393 119.300 -0.330 0.000 2.413 158 C HA -0.107 4.353 4.460 0.000 0.000 0.276 158 C C 2.714 177.570 174.990 -0.223 0.000 1.236 158 C CA 1.027 59.881 59.018 -0.275 0.000 1.735 158 C CB -1.154 26.340 27.740 -0.409 0.000 2.031 158 C HN 0.471 nan 8.230 nan 0.000 0.474 159 R N 1.083 121.412 120.500 -0.286 0.000 2.080 159 R HA -0.128 4.212 4.340 0.000 0.000 0.236 159 R C 1.986 178.143 176.300 -0.238 0.000 1.137 159 R CA 1.997 57.944 56.100 -0.256 0.000 0.943 159 R CB -0.872 29.243 30.300 -0.309 0.000 0.846 159 R HN 0.367 nan 8.270 nan 0.000 0.431 160 V N 0.839 120.540 119.914 -0.354 0.000 2.231 160 V HA -0.304 3.817 4.120 0.000 0.000 0.248 160 V C 2.331 178.354 176.094 -0.118 0.000 1.054 160 V CA 2.247 64.386 62.300 -0.270 0.000 1.015 160 V CB -0.519 31.115 31.823 -0.314 0.000 0.638 160 V HN 0.356 nan 8.190 nan 0.000 0.444 161 L N -1.059 120.091 121.223 -0.121 0.000 2.141 161 L HA -0.124 4.216 4.340 0.000 0.000 0.209 161 L C 2.256 179.080 176.870 -0.077 0.000 1.094 161 L CA 1.400 56.190 54.840 -0.082 0.000 0.763 161 L CB -0.381 41.625 42.059 -0.088 0.000 0.908 161 L HN 0.310 nan 8.230 nan 0.000 0.437 162 I N -1.244 119.276 120.570 -0.084 0.000 2.584 162 I HA -0.236 3.934 4.170 0.000 0.000 0.255 162 I C 2.482 178.574 176.117 -0.042 0.000 1.145 162 I CA 0.686 61.935 61.300 -0.084 0.000 1.462 162 I CB -0.230 37.719 38.000 -0.084 0.000 1.102 162 I HN 0.239 nan 8.210 nan 0.000 0.433 163 H N 1.989 120.995 119.070 -0.107 0.000 2.421 163 H HA -0.040 4.517 4.556 0.000 0.000 0.298 163 H C 1.446 176.736 175.328 -0.063 0.000 1.087 163 H CA 1.493 57.491 56.048 -0.084 0.000 1.330 163 H CB 0.220 29.923 29.762 -0.099 0.000 1.388 163 H HN 0.147 nan 8.280 nan 0.000 0.526 164 R N -0.015 120.464 120.500 -0.035 0.000 2.633 164 R HA 0.177 4.518 4.340 0.000 0.000 0.348 164 R C -0.807 175.462 176.300 -0.053 0.000 1.100 164 R CA -0.459 55.605 56.100 -0.060 0.000 1.068 164 R CB 0.596 30.907 30.300 0.018 0.000 1.351 164 R HN 0.080 nan 8.270 nan 0.000 0.575 165 L N 1.668 122.852 121.223 -0.065 0.000 2.371 165 L HA 0.152 4.492 4.340 0.000 0.000 0.272 165 L C 0.463 177.314 176.870 -0.033 0.000 1.124 165 L CA -0.121 54.697 54.840 -0.036 0.000 0.816 165 L CB 0.781 42.807 42.059 -0.056 0.000 1.129 165 L HN 0.119 nan 8.230 nan 0.000 0.448 166 N N 3.001 121.702 118.700 0.001 0.000 3.331 166 N HA 0.146 4.887 4.740 0.000 0.000 0.303 166 N C -0.645 174.878 175.510 0.022 0.000 1.326 166 N CA 0.114 53.163 53.050 -0.002 0.000 1.207 166 N CB 0.994 39.480 38.487 -0.001 0.000 1.477 166 N HN 0.248 nan 8.380 nan 0.000 0.541 167 V N 0.065 119.989 119.914 0.016 0.000 3.130 167 V HA 0.360 4.480 4.120 0.000 0.000 0.310 167 V C -0.028 176.071 176.094 0.008 0.000 1.158 167 V CA -0.744 61.579 62.300 0.039 0.000 1.029 167 V CB 2.272 34.145 31.823 0.083 0.000 1.057 167 V HN 0.466 nan 8.190 nan 0.000 0.436 168 S N 2.331 118.042 115.700 0.018 0.000 2.580 168 S HA 0.116 4.587 4.470 0.000 0.000 0.266 168 S C 1.011 175.612 174.600 0.002 0.000 1.354 168 S CA 0.498 58.702 58.200 0.007 0.000 1.008 168 S CB 0.668 63.877 63.200 0.015 0.000 0.898 168 S HN 0.900 nan 8.310 nan 0.000 0.555 169 K N 1.178 121.576 120.400 -0.002 0.000 2.063 169 K HA -0.139 4.181 4.320 0.000 0.000 0.208 169 K C 2.195 178.813 176.600 0.030 0.000 1.048 169 K CA 2.034 58.323 56.287 0.004 0.000 0.928 169 K CB -0.868 31.629 32.500 -0.004 0.000 0.713 169 K HN 0.588 nan 8.250 nan 0.000 0.442 170 S N -0.313 115.402 115.700 0.025 0.000 2.428 170 S HA -0.008 4.462 4.470 0.000 0.000 0.230 170 S C 2.041 176.679 174.600 0.063 0.000 1.014 170 S CA 0.324 58.548 58.200 0.039 0.000 0.957 170 S CB -0.262 62.949 63.200 0.018 0.000 0.784 170 S HN 0.326 nan 8.310 nan 0.000 0.499 171 R N 1.158 121.685 120.500 0.045 0.000 2.075 171 R HA 0.061 4.401 4.340 0.000 0.000 0.232 171 R C 2.263 178.574 176.300 0.019 0.000 1.126 171 R CA 1.152 57.276 56.100 0.040 0.000 0.963 171 R CB -0.411 29.913 30.300 0.041 0.000 0.858 171 R HN 0.498 nan 8.270 nan 0.000 0.435 172 K N -0.858 119.549 120.400 0.012 0.000 2.063 172 K HA -0.220 4.100 4.320 0.000 0.000 0.208 172 K C 2.053 178.662 176.600 0.015 0.000 1.048 172 K CA 1.755 58.038 56.287 -0.007 0.000 0.928 172 K CB -0.359 32.136 32.500 -0.008 0.000 0.713 172 K HN 0.302 nan 8.250 nan 0.000 0.442 173 H N 0.860 119.917 119.070 -0.022 0.000 2.389 173 H HA -0.075 4.481 4.556 0.000 0.000 0.299 173 H C 2.098 177.416 175.328 -0.016 0.000 1.081 173 H CA 1.758 57.794 56.048 -0.019 0.000 1.345 173 H CB 0.232 29.986 29.762 -0.013 0.000 1.393 173 H HN 0.240 nan 8.280 nan 0.000 0.520 174 E N -0.036 120.222 120.200 0.096 0.000 2.077 174 E HA -0.161 4.190 4.350 0.000 0.000 0.193 174 E C 2.132 178.729 176.600 -0.007 0.000 0.989 174 E CA 1.229 57.665 56.400 0.059 0.000 0.800 174 E CB -0.040 29.707 29.700 0.077 0.000 0.746 174 E HN 0.502 nan 8.360 nan 0.000 0.452 175 L N 0.243 121.467 121.223 0.001 0.000 1.994 175 L HA -0.206 4.134 4.340 0.000 0.000 0.208 175 L C 2.500 179.334 176.870 -0.060 0.000 1.071 175 L CA 0.974 55.844 54.840 0.049 0.000 0.745 175 L CB -0.330 41.761 42.059 0.053 0.000 0.892 175 L HN 0.234 nan 8.230 nan 0.000 0.431 176 L N -1.003 120.138 121.223 -0.137 0.000 2.275 176 L HA -0.162 4.178 4.340 0.000 0.000 0.215 176 L C 2.464 179.160 176.870 -0.291 0.000 1.119 176 L CA 1.062 55.765 54.840 -0.228 0.000 0.790 176 L CB -0.729 41.195 42.059 -0.225 0.000 0.919 176 L HN 0.280 nan 8.230 nan 0.000 0.443 177 T N -1.333 113.043 114.554 -0.297 0.000 2.851 177 T HA -0.192 4.158 4.350 0.000 0.000 0.262 177 T C 1.753 176.340 174.700 -0.187 0.000 1.043 177 T CA 1.114 63.075 62.100 -0.230 0.000 1.140 177 T CB -0.063 68.710 68.868 -0.157 0.000 0.872 177 T HN 0.334 nan 8.240 nan 0.000 0.446 178 E N 1.237 121.318 120.200 -0.198 0.000 2.130 178 E HA -0.152 4.198 4.350 0.000 0.000 0.196 178 E C 1.800 178.116 176.600 -0.473 0.000 0.998 178 E CA 1.118 57.394 56.400 -0.206 0.000 0.806 178 E CB -0.285 29.334 29.700 -0.134 0.000 0.738 178 E HN 0.736 nan 8.360 nan 0.000 0.459 179 I N -1.341 118.791 120.570 -0.730 0.000 3.812 179 I HA 0.162 4.333 4.170 0.000 0.000 0.320 179 I C -0.151 175.704 176.117 -0.436 0.000 1.276 179 I CA -0.351 60.215 61.300 -1.223 0.000 1.164 179 I CB 0.336 37.725 38.000 -1.017 0.000 1.009 179 I HN -0.109 nan 8.210 nan 0.000 0.431 180 I N 4.365 124.827 120.570 -0.180 0.000 2.316 180 I HA 0.382 4.552 4.170 0.000 0.000 0.286 180 I C -0.672 175.512 176.117 0.112 0.000 1.107 180 I CA -0.131 61.205 61.300 0.060 0.000 1.219 180 I CB -0.870 37.144 38.000 0.024 0.000 1.455 180 I HN 0.393 nan 8.210 nan 0.000 0.498 181 D N 1.952 122.464 120.400 0.187 0.000 2.692 181 D HA 0.213 4.853 4.640 0.000 0.000 0.303 181 D C 0.227 176.544 176.300 0.027 0.000 1.278 181 D CA -0.516 53.561 54.000 0.128 0.000 0.852 181 D CB 0.825 41.702 40.800 0.129 0.000 1.375 181 D HN -0.088 nan 8.370 nan 0.000 0.453 182 D N -0.631 119.752 120.400 -0.028 0.000 2.178 182 D HA -0.156 4.484 4.640 0.000 0.000 0.201 182 D C 1.477 177.659 176.300 -0.198 0.000 0.980 182 D CA 1.185 55.108 54.000 -0.129 0.000 0.842 182 D CB 0.085 40.836 40.800 -0.080 0.000 0.948 182 D HN 0.521 nan 8.370 nan 0.000 0.472 183 Q N -0.814 118.899 119.800 -0.146 0.000 2.172 183 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 183 Q C 1.809 177.614 176.000 -0.324 0.000 0.964 183 Q CA 0.812 56.484 55.803 -0.218 0.000 0.855 183 Q CB 0.030 28.644 28.738 -0.208 0.000 0.918 183 Q HN 0.360 nan 8.270 nan 0.000 0.444 184 Y N -0.029 120.116 120.300 -0.259 0.000 2.242 184 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 184 Y C 2.511 178.084 175.900 -0.545 0.000 1.137 184 Y CA 1.592 59.503 58.100 -0.315 0.000 1.181 184 Y CB -0.010 38.395 38.460 -0.092 0.000 0.989 184 Y HN 0.068 nan 8.280 nan 0.000 0.527 185 R N 0.195 120.249 120.500 -0.744 0.000 2.092 185 R HA -0.092 4.248 4.340 0.000 0.000 0.231 185 R C 1.091 177.083 176.300 -0.513 0.000 1.119 185 R CA 1.442 56.878 56.100 -1.107 0.000 0.970 185 R CB -0.185 29.339 30.300 -1.293 0.000 0.864 185 R HN 0.356 nan 8.270 nan 0.000 0.440 186 L N -0.529 120.468 121.223 -0.377 0.000 2.858 186 L HA 0.257 4.597 4.340 0.000 0.000 0.251 186 L C 0.038 176.784 176.870 -0.207 0.000 1.149 186 L CA -0.315 54.373 54.840 -0.253 0.000 0.955 186 L CB 1.330 43.260 42.059 -0.216 0.000 1.289 186 L HN -0.030 nan 8.230 nan 0.000 0.542 187 S N -0.104 115.449 115.700 -0.244 0.000 2.659 187 S HA 0.441 4.912 4.470 0.000 0.000 0.312 187 S C 0.728 175.198 174.600 -0.218 0.000 1.114 187 S CA -0.623 57.449 58.200 -0.213 0.000 1.063 187 S CB 1.214 64.275 63.200 -0.232 0.000 0.996 187 S HN 0.192 nan 8.310 nan 0.000 0.478 188 L N 4.614 125.748 121.223 -0.148 0.000 2.240 188 L HA 0.029 4.370 4.340 0.000 0.000 0.211 188 L C 2.112 178.927 176.870 -0.092 0.000 1.106 188 L CA 0.544 55.315 54.840 -0.115 0.000 0.793 188 L CB -0.324 41.699 42.059 -0.061 0.000 0.927 188 L HN 0.551 nan 8.230 nan 0.000 0.446 189 V N 0.310 120.170 119.914 -0.091 0.000 2.261 189 V HA -0.312 3.808 4.120 0.000 0.000 0.246 189 V C 2.584 178.633 176.094 -0.076 0.000 1.047 189 V CA 1.947 64.209 62.300 -0.064 0.000 1.015 189 V CB -0.405 31.380 31.823 -0.064 0.000 0.642 189 V HN 0.359 nan 8.190 nan 0.000 0.446 190 K N 0.040 120.342 120.400 -0.163 0.000 2.059 190 K HA -0.257 4.064 4.320 0.000 0.000 0.212 190 K C 2.214 178.740 176.600 -0.123 0.000 1.050 190 K CA 1.955 58.093 56.287 -0.248 0.000 0.927 190 K CB -0.410 31.773 32.500 -0.529 0.000 0.714 190 K HN 0.540 nan 8.250 nan 0.000 0.447 191 Q N -0.306 119.360 119.800 -0.224 0.000 2.002 191 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 191 Q C 2.309 178.420 176.000 0.184 0.000 0.988 191 Q CA 2.054 57.682 55.803 -0.291 0.000 0.843 191 Q CB -0.165 28.207 28.738 -0.610 0.000 0.908 191 Q HN 0.280 nan 8.270 nan 0.000 0.420 192 R N 0.629 121.193 120.500 0.108 0.000 2.091 192 R HA -0.152 4.188 4.340 0.000 0.000 0.238 192 R C 2.113 178.513 176.300 0.167 0.000 1.136 192 R CA 1.510 57.701 56.100 0.152 0.000 0.959 192 R CB -0.155 30.194 30.300 0.081 0.000 0.856 192 R HN 0.355 nan 8.270 nan 0.000 0.437 193 E N -0.264 120.023 120.200 0.144 0.000 2.204 193 E HA -0.197 4.153 4.350 0.000 0.000 0.195 193 E C 1.601 178.332 176.600 0.219 0.000 0.990 193 E CA 0.894 57.380 56.400 0.143 0.000 0.821 193 E CB -0.111 29.651 29.700 0.103 0.000 0.750 193 E HN 0.265 nan 8.360 nan 0.000 0.477 194 F N 1.267 121.338 119.950 0.201 0.000 2.163 194 F HA -0.074 4.454 4.527 0.000 0.000 0.297 194 F C 1.868 177.799 175.800 0.219 0.000 1.094 194 F CA 0.918 59.078 58.000 0.268 0.000 1.290 194 F CB -0.038 39.245 39.000 0.471 0.000 1.017 194 F HN -0.111 nan 8.300 nan 0.000 0.483 195 L N 0.086 121.494 121.223 0.309 0.000 2.012 195 L HA -0.292 4.049 4.340 0.000 0.000 0.210 195 L C 2.532 179.408 176.870 0.011 0.000 1.073 195 L CA 1.767 56.690 54.840 0.137 0.000 0.748 195 L CB -0.952 41.242 42.059 0.226 0.000 0.891 195 L HN 0.205 nan 8.230 nan 0.000 0.431 196 Q N -0.573 119.258 119.800 0.050 0.000 2.135 196 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 196 Q C 2.225 178.226 176.000 0.002 0.000 0.981 196 Q CA 1.847 57.668 55.803 0.030 0.000 0.856 196 Q CB -0.220 28.547 28.738 0.049 0.000 0.902 196 Q HN 0.554 nan 8.270 nan 0.000 0.425 197 Q N 1.249 121.029 119.800 -0.034 0.000 2.050 197 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 197 Q C 1.988 178.006 176.000 0.029 0.000 0.980 197 Q CA 1.491 57.285 55.803 -0.015 0.000 0.840 197 Q CB -0.212 28.491 28.738 -0.057 0.000 0.898 197 Q HN 0.619 nan 8.270 nan 0.000 0.424 198 I N -1.986 118.428 120.570 -0.261 0.000 3.456 198 I HA -0.004 4.166 4.170 0.000 0.000 0.291 198 I C 1.144 177.252 176.117 -0.016 0.000 1.307 198 I CA 0.384 61.514 61.300 -0.282 0.000 1.333 198 I CB -0.107 37.561 38.000 -0.554 0.000 1.032 198 I HN 0.091 nan 8.210 nan 0.000 0.506 199 E N 2.158 122.381 120.200 0.038 0.000 2.086 199 E HA -0.167 4.183 4.350 0.000 0.000 0.190 199 E C 1.945 178.596 176.600 0.085 0.000 0.975 199 E CA 0.841 57.269 56.400 0.047 0.000 0.813 199 E CB -0.016 29.698 29.700 0.022 0.000 0.768 199 E HN 0.498 nan 8.360 nan 0.000 0.457 200 K N 0.330 120.785 120.400 0.093 0.000 2.160 200 K HA -0.151 4.169 4.320 0.000 0.000 0.206 200 K C 0.428 176.989 176.600 -0.064 0.000 1.047 200 K CA 0.884 57.156 56.287 -0.025 0.000 0.930 200 K CB -0.194 32.218 32.500 -0.146 0.000 0.720 200 K HN -0.061 nan 8.250 nan 0.000 0.450 201 Y N 0.000 120.268 120.300 -0.054 0.000 2.660 201 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 201 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 201 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 201 Y HN 0.000 nan 8.280 nan 0.000 0.758