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 1bdf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQGSVTEFLK PRLVDIEQVS STHAKVTLEP LERGFGHTLG NALRAILLSS DATA SEQUENCE MPGCAVTEVE IDGVLHEYST KEGVQEDILE ILLNLKGLAV RVQGKDEVIL DATA SEQUENCE TLNKSGIGPV TAADITHDGD VEIVKPQHVI CHLTDENASI SMRIKVQRGR DATA SEQUENCE GYVPASTRIH XXXXERPIGR LLVDACYSPV ERIAYNVEAA RVEQRTDLDK DATA SEQUENCE LVIEMETNGT IDPEEAIRRA ATILAEQLEA FVDLR 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 Q N 0.752 120.554 119.800 0.003 0.000 2.006 2 Q HA 0.690 5.030 4.340 -0.000 0.000 0.158 2 Q C 0.491 176.497 176.000 0.010 0.000 0.530 2 Q CA 0.684 56.490 55.803 0.005 0.000 0.784 2 Q CB 0.538 29.277 28.738 0.001 0.000 1.031 2 Q HN 0.489 nan 8.270 nan 0.000 0.368 3 G N -0.638 108.168 108.800 0.010 0.000 2.732 3 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 3 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 3 G C -0.248 174.660 174.900 0.013 0.000 1.448 3 G CA 0.450 45.557 45.100 0.013 0.000 0.911 3 G HN 1.503 nan 8.290 nan 0.000 0.528 4 S N -0.408 115.302 115.700 0.016 0.000 3.798 4 S HA -0.020 4.450 4.470 -0.000 0.000 0.351 4 S C 0.337 174.945 174.600 0.014 0.000 0.789 4 S CA 0.737 58.946 58.200 0.014 0.000 1.322 4 S CB -1.075 62.130 63.200 0.009 0.000 1.663 4 S HN 2.292 nan 8.310 nan 0.000 0.521 5 V N 2.398 122.325 119.914 0.022 0.000 3.419 5 V HA -0.212 3.908 4.120 -0.000 0.000 0.488 5 V C 1.106 177.214 176.094 0.024 0.000 0.682 5 V CA 1.357 63.672 62.300 0.024 0.000 2.031 5 V CB -2.260 29.569 31.823 0.011 0.000 2.473 5 V HN 1.428 nan 8.190 nan 0.000 0.503 6 T N 1.190 115.767 114.554 0.039 0.000 3.160 6 T HA 0.411 4.761 4.350 -0.000 0.000 0.251 6 T C 1.074 175.770 174.700 -0.007 0.000 1.088 6 T CA 0.581 62.688 62.100 0.013 0.000 1.119 6 T CB 0.653 69.527 68.868 0.010 0.000 2.590 6 T HN 0.606 nan 8.240 nan 0.000 0.482 7 E N -0.015 120.146 120.200 -0.065 0.000 2.112 7 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 7 E C -0.144 176.434 176.600 -0.037 0.000 0.979 7 E CA 0.202 56.544 56.400 -0.096 0.000 0.814 7 E CB -0.176 29.406 29.700 -0.198 0.000 0.762 7 E HN 0.368 nan 8.360 nan 0.000 0.460 8 F N 1.977 121.904 119.950 -0.037 0.000 2.546 8 F HA -0.028 4.499 4.527 0.000 0.000 0.388 8 F C 0.701 176.427 175.800 -0.124 0.000 1.051 8 F CA 0.190 58.136 58.000 -0.089 0.000 1.130 8 F CB -0.187 38.735 39.000 -0.131 0.000 1.044 8 F HN -0.063 nan 8.300 nan 0.000 0.553 9 L N 5.845 127.138 121.223 0.116 0.000 2.456 9 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 9 L C 0.473 177.287 176.870 -0.093 0.000 1.189 9 L CA -0.476 54.369 54.840 0.007 0.000 0.846 9 L CB 0.382 42.447 42.059 0.010 0.000 1.111 9 L HN 0.456 nan 8.230 nan 0.000 0.475 10 K N 4.520 124.866 120.400 -0.090 0.000 2.164 10 K HA 0.599 4.919 4.320 -0.000 0.000 0.258 10 K C -2.888 173.651 176.600 -0.101 0.000 0.951 10 K CA -2.114 54.093 56.287 -0.133 0.000 0.844 10 K CB 1.671 34.116 32.500 -0.093 0.000 1.099 10 K HN 0.168 nan 8.250 nan 0.000 0.435 11 P HA 0.429 nan 4.420 nan 0.000 0.281 11 P C -1.065 176.203 177.300 -0.053 0.000 1.264 11 P CA -0.579 62.477 63.100 -0.073 0.000 0.824 11 P CB 1.065 32.719 31.700 -0.076 0.000 1.092 12 R N 0.401 120.879 120.500 -0.038 0.000 2.680 12 R HA 0.515 4.855 4.340 -0.000 0.000 0.269 12 R C -0.813 175.473 176.300 -0.023 0.000 1.026 12 R CA -1.173 54.909 56.100 -0.029 0.000 0.889 12 R CB 0.611 30.896 30.300 -0.025 0.000 1.241 12 R HN 0.264 nan 8.270 nan 0.000 0.463 13 L N 2.703 123.914 121.223 -0.020 0.000 2.698 13 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 13 L C 0.436 177.299 176.870 -0.012 0.000 1.154 13 L CA 0.204 55.034 54.840 -0.016 0.000 0.964 13 L CB 0.981 43.031 42.059 -0.015 0.000 1.272 13 L HN 0.693 nan 8.230 nan 0.000 0.483 14 V N 4.258 124.166 119.914 -0.010 0.000 3.565 14 V HA 0.209 4.329 4.120 -0.000 0.000 0.260 14 V C 0.169 176.262 176.094 -0.003 0.000 1.231 14 V CA 0.652 62.948 62.300 -0.006 0.000 1.100 14 V CB 0.167 31.986 31.823 -0.006 0.000 0.807 14 V HN 0.918 nan 8.190 nan 0.000 0.454 15 D N -0.764 119.635 120.400 -0.002 0.000 2.685 15 D HA 0.278 4.918 4.640 -0.000 0.000 0.236 15 D C -1.649 174.651 176.300 0.001 0.000 1.233 15 D CA -0.343 53.658 54.000 0.001 0.000 0.760 15 D CB 2.111 42.913 40.800 0.004 0.000 1.410 15 D HN 0.084 nan 8.370 nan 0.000 0.439 16 I N 2.233 122.805 120.570 0.003 0.000 2.500 16 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 16 I C -0.485 175.638 176.117 0.010 0.000 1.063 16 I CA -0.565 60.736 61.300 0.003 0.000 1.062 16 I CB 2.149 40.150 38.000 -0.000 0.000 1.223 16 I HN 0.277 nan 8.210 nan 0.000 0.435 17 E N 7.129 127.338 120.200 0.016 0.000 2.121 17 E HA 0.218 4.568 4.350 -0.000 0.000 0.255 17 E C -0.744 175.882 176.600 0.044 0.000 0.906 17 E CA -0.640 55.778 56.400 0.029 0.000 0.745 17 E CB 0.885 30.607 29.700 0.036 0.000 1.155 17 E HN 0.457 nan 8.360 nan 0.000 0.424 18 Q N 3.833 123.657 119.800 0.040 0.000 2.381 18 Q HA 0.042 4.382 4.340 -0.000 0.000 0.243 18 Q C 1.090 177.136 176.000 0.078 0.000 1.154 18 Q CA -0.017 55.819 55.803 0.054 0.000 0.899 18 Q CB 1.359 30.119 28.738 0.036 0.000 1.396 18 Q HN 0.535 nan 8.270 nan 0.000 0.485 19 V N 1.576 121.576 119.914 0.143 0.000 2.594 19 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 19 V C 1.189 177.326 176.094 0.071 0.000 1.069 19 V CA 1.929 64.304 62.300 0.124 0.000 1.082 19 V CB -0.377 31.570 31.823 0.206 0.000 0.680 19 V HN 0.822 nan 8.190 nan 0.000 0.469 20 S N -2.189 113.568 115.700 0.096 0.000 2.755 20 S HA 0.185 4.654 4.470 -0.000 0.000 0.286 20 S C 0.895 175.533 174.600 0.062 0.000 1.207 20 S CA 0.202 58.439 58.200 0.062 0.000 0.892 20 S CB 1.050 64.280 63.200 0.051 0.000 1.240 20 S HN 0.252 nan 8.310 nan 0.000 0.525 21 S N 0.240 115.969 115.700 0.047 0.000 2.447 21 S HA 0.036 4.506 4.470 -0.000 0.000 0.233 21 S C 1.338 175.962 174.600 0.041 0.000 1.006 21 S CA 1.453 59.675 58.200 0.037 0.000 0.957 21 S CB -1.008 62.209 63.200 0.029 0.000 0.773 21 S HN 1.543 nan 8.310 nan 0.000 0.507 22 T N -2.178 112.412 114.554 0.060 0.000 3.170 22 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 22 T C -0.138 174.619 174.700 0.096 0.000 0.992 22 T CA -0.535 61.600 62.100 0.059 0.000 0.909 22 T CB -0.100 68.797 68.868 0.048 0.000 1.133 22 T HN 0.500 nan 8.240 nan 0.000 0.530 23 H N 0.624 119.699 119.070 0.008 0.000 2.840 23 H HA 0.758 5.314 4.556 0.000 0.000 0.340 23 H C -1.440 173.893 175.328 0.009 0.000 1.004 23 H CA -0.252 55.802 56.048 0.009 0.000 1.288 23 H CB 1.651 31.419 29.762 0.009 0.000 1.607 23 H HN 0.414 nan 8.280 nan 0.000 0.522 24 A N 4.187 126.864 122.820 -0.238 0.000 2.532 24 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 24 A C -1.141 176.343 177.584 -0.166 0.000 1.143 24 A CA -0.885 51.095 52.037 -0.096 0.000 0.728 24 A CB 1.733 20.703 19.000 -0.049 0.000 1.317 24 A HN 0.634 nan 8.150 nan 0.000 0.414 25 K N 1.011 121.384 120.400 -0.044 0.000 2.621 25 K HA 0.496 4.816 4.320 -0.000 0.000 0.233 25 K C -1.409 175.184 176.600 -0.012 0.000 0.972 25 K CA -0.335 55.937 56.287 -0.024 0.000 0.988 25 K CB 1.810 34.326 32.500 0.028 0.000 1.187 25 K HN 0.426 nan 8.250 nan 0.000 0.471 26 V N 1.977 121.879 119.914 -0.021 0.000 2.567 26 V HA 0.365 4.485 4.120 -0.000 0.000 0.289 26 V C 0.359 176.449 176.094 -0.006 0.000 1.049 26 V CA -0.468 61.823 62.300 -0.014 0.000 0.969 26 V CB 1.472 33.283 31.823 -0.020 0.000 0.995 26 V HN 0.830 nan 8.190 nan 0.000 0.471 27 T N 2.716 117.267 114.554 -0.004 0.000 2.890 27 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 27 T C -0.958 173.737 174.700 -0.009 0.000 0.993 27 T CA -0.622 61.477 62.100 -0.002 0.000 0.979 27 T CB 0.663 69.533 68.868 0.004 0.000 0.967 27 T HN 0.365 nan 8.240 nan 0.000 0.441 28 L N 3.245 124.460 121.223 -0.015 0.000 2.275 28 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 28 L C 1.288 178.147 176.870 -0.018 0.000 1.046 28 L CA -0.748 54.079 54.840 -0.022 0.000 0.805 28 L CB 1.348 43.387 42.059 -0.033 0.000 1.193 28 L HN 0.797 nan 8.230 nan 0.000 0.426 29 E N 3.907 124.097 120.200 -0.017 0.000 2.062 29 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 29 E C -1.694 174.898 176.600 -0.014 0.000 0.949 29 E CA -0.419 55.974 56.400 -0.011 0.000 0.889 29 E CB -0.030 29.667 29.700 -0.005 0.000 0.928 29 E HN 0.438 nan 8.360 nan 0.000 0.476 30 P HA -0.037 nan 4.420 nan 0.000 0.254 30 P C -1.249 176.026 177.300 -0.041 0.000 1.186 30 P CA 1.058 64.145 63.100 -0.021 0.000 0.868 30 P CB -0.022 31.663 31.700 -0.026 0.000 0.856 31 L N 3.467 124.679 121.223 -0.017 0.000 2.404 31 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 31 L C 0.593 177.491 176.870 0.047 0.000 0.980 31 L CA -0.904 53.927 54.840 -0.015 0.000 0.836 31 L CB 1.727 43.798 42.059 0.020 0.000 1.238 31 L HN 0.171 nan 8.230 nan 0.000 0.408 32 E N 3.318 123.539 120.200 0.035 0.000 2.415 32 E HA 0.091 4.441 4.350 -0.000 0.000 0.262 32 E C -0.028 176.745 176.600 0.289 0.000 1.038 32 E CA -0.338 56.173 56.400 0.186 0.000 0.921 32 E CB 0.675 30.524 29.700 0.248 0.000 0.950 32 E HN 0.268 nan 8.360 nan 0.000 0.438 33 R N 0.351 120.992 120.500 0.236 0.000 2.566 33 R HA -0.025 4.315 4.340 -0.000 0.000 0.273 33 R C 1.272 177.675 176.300 0.172 0.000 0.981 33 R CA 1.148 57.359 56.100 0.185 0.000 1.091 33 R CB -0.425 29.962 30.300 0.144 0.000 0.924 33 R HN 0.911 nan 8.270 nan 0.000 0.411 34 G N 2.063 110.937 108.800 0.123 0.000 2.253 34 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 34 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 34 G C 0.741 175.596 174.900 -0.074 0.000 0.998 34 G CA 0.238 45.350 45.100 0.019 0.000 0.621 34 G HN 0.537 nan 8.290 nan 0.000 0.524 35 F N 1.893 121.831 119.950 -0.020 0.000 2.615 35 F HA 0.279 4.806 4.527 -0.000 0.000 0.297 35 F C 2.629 178.383 175.800 -0.077 0.000 1.124 35 F CA 1.338 59.290 58.000 -0.079 0.000 1.451 35 F CB -0.111 38.802 39.000 -0.146 0.000 1.103 35 F HN 0.280 nan 8.300 nan 0.000 0.569 36 G N -0.372 108.485 108.800 0.094 0.000 2.453 36 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 36 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 36 G C 1.203 175.996 174.900 -0.177 0.000 1.201 36 G CA 1.025 46.092 45.100 -0.056 0.000 0.784 36 G HN 0.377 nan 8.290 nan 0.000 0.545 37 H N -0.278 118.792 119.070 -0.000 0.000 2.457 37 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 37 H C 2.870 178.112 175.328 -0.143 0.000 1.064 37 H CA 1.489 57.514 56.048 -0.038 0.000 1.330 37 H CB -0.086 29.736 29.762 0.100 0.000 1.395 37 H HN 0.279 nan 8.280 nan 0.000 0.541 38 T N 0.545 115.092 114.554 -0.011 0.000 2.737 38 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 38 T C 2.083 176.736 174.700 -0.078 0.000 1.038 38 T CA 1.016 63.072 62.100 -0.074 0.000 1.144 38 T CB -0.181 68.578 68.868 -0.183 0.000 0.866 38 T HN 0.205 nan 8.240 nan 0.000 0.434 39 L N 0.482 121.664 121.223 -0.068 0.000 2.072 39 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 39 L C 3.058 179.802 176.870 -0.210 0.000 1.079 39 L CA 1.169 55.958 54.840 -0.085 0.000 0.752 39 L CB -1.088 40.946 42.059 -0.042 0.000 0.906 39 L HN 0.357 nan 8.230 nan 0.000 0.436 40 G N 0.411 108.970 108.800 -0.401 0.000 2.469 40 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 40 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 40 G C 1.293 175.807 174.900 -0.643 0.000 1.150 40 G CA 1.372 45.977 45.100 -0.825 0.000 0.763 40 G HN 0.414 nan 8.290 nan 0.000 0.561 41 N N 0.555 119.023 118.700 -0.386 0.000 2.300 41 N HA 0.180 4.920 4.740 -0.000 0.000 0.179 41 N C 2.414 177.885 175.510 -0.064 0.000 1.016 41 N CA 0.858 53.846 53.050 -0.104 0.000 0.876 41 N CB -0.118 38.375 38.487 0.009 0.000 0.979 41 N HN 0.346 nan 8.380 nan 0.000 0.432 42 A N 0.966 123.737 122.820 -0.082 0.000 1.855 42 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 42 A C 2.075 179.634 177.584 -0.041 0.000 1.191 42 A CA 1.013 53.024 52.037 -0.044 0.000 0.613 42 A CB -0.787 18.192 19.000 -0.036 0.000 0.829 42 A HN 0.158 nan 8.150 nan 0.000 0.442 43 L N -1.136 120.047 121.223 -0.067 0.000 2.005 43 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 43 L C 2.783 179.633 176.870 -0.032 0.000 1.072 43 L CA 1.750 56.559 54.840 -0.052 0.000 0.744 43 L CB -0.548 41.468 42.059 -0.072 0.000 0.895 43 L HN 0.458 nan 8.230 nan 0.000 0.433 44 R N 0.431 120.909 120.500 -0.037 0.000 2.170 44 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 44 R C 2.111 178.426 176.300 0.025 0.000 1.145 44 R CA 1.484 57.595 56.100 0.018 0.000 0.984 44 R CB -0.143 30.205 30.300 0.079 0.000 0.869 44 R HN 0.395 nan 8.270 nan 0.000 0.455 45 A N 0.545 123.373 122.820 0.014 0.000 1.975 45 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 45 A C 1.967 179.560 177.584 0.015 0.000 1.170 45 A CA 0.565 52.613 52.037 0.019 0.000 0.656 45 A CB -0.053 18.957 19.000 0.016 0.000 0.821 45 A HN 0.230 nan 8.150 nan 0.000 0.449 46 I N -0.021 120.552 120.570 0.006 0.000 2.277 46 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 46 I C 2.414 178.537 176.117 0.009 0.000 1.094 46 I CA 0.980 62.284 61.300 0.006 0.000 1.393 46 I CB -1.347 36.652 38.000 -0.001 0.000 1.078 46 I HN 0.267 nan 8.210 nan 0.000 0.417 47 L N 0.353 121.580 121.223 0.006 0.000 2.017 47 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 47 L C 2.354 179.235 176.870 0.018 0.000 1.073 47 L CA 1.265 56.110 54.840 0.009 0.000 0.745 47 L CB -0.518 41.544 42.059 0.004 0.000 0.894 47 L HN 0.193 nan 8.230 nan 0.000 0.432 48 L N -0.508 120.728 121.223 0.022 0.000 2.675 48 L HA -0.072 4.268 4.340 -0.000 0.000 0.238 48 L C 1.510 178.399 176.870 0.031 0.000 1.155 48 L CA 0.835 55.692 54.840 0.028 0.000 0.881 48 L CB -0.245 41.833 42.059 0.031 0.000 1.008 48 L HN 0.476 nan 8.230 nan 0.000 0.443 49 S N -5.636 110.083 115.700 0.030 0.000 2.290 49 S HA 0.029 4.499 4.470 -0.000 0.000 0.266 49 S C 0.999 175.619 174.600 0.033 0.000 0.995 49 S CA -0.111 58.111 58.200 0.036 0.000 1.482 49 S CB 0.110 63.330 63.200 0.033 0.000 1.176 49 S HN 0.067 nan 8.310 nan 0.000 0.599 50 S N 2.172 117.886 115.700 0.023 0.000 2.578 50 S HA 0.494 4.964 4.470 -0.000 0.000 0.231 50 S C 0.043 174.649 174.600 0.010 0.000 0.994 50 S CA -0.398 57.811 58.200 0.015 0.000 0.956 50 S CB 0.034 63.239 63.200 0.009 0.000 0.870 50 S HN 0.367 nan 8.310 nan 0.000 0.494 51 M N 2.524 122.134 119.600 0.018 0.000 2.217 51 M HA 0.326 4.806 4.480 -0.000 0.000 0.354 51 M C -2.042 174.269 176.300 0.018 0.000 1.225 51 M CA -2.772 52.537 55.300 0.015 0.000 1.137 51 M CB -0.339 32.273 32.600 0.019 0.000 1.576 51 M HN -0.112 nan 8.290 nan 0.000 0.461 52 P HA 0.153 nan 4.420 nan 0.000 0.206 52 P C -0.119 177.197 177.300 0.027 0.000 1.085 52 P CA 0.615 63.710 63.100 -0.009 0.000 0.746 52 P CB 0.056 31.745 31.700 -0.019 0.000 0.586 53 G N -2.482 106.337 108.800 0.031 0.000 2.705 53 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 53 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 53 G C -0.778 174.198 174.900 0.126 0.000 1.285 53 G CA -0.822 44.321 45.100 0.071 0.000 0.800 53 G HN 0.572 nan 8.290 nan 0.000 0.611 54 C N 0.997 120.370 119.300 0.122 0.000 2.391 54 C HA 1.038 5.498 4.460 -0.000 0.000 0.339 54 C C 0.838 175.909 174.990 0.135 0.000 1.205 54 C CA 0.770 59.879 59.018 0.152 0.000 1.937 54 C CB 0.791 28.575 27.740 0.073 0.000 2.341 54 C HN 2.057 nan 8.230 nan 0.000 0.516 55 A N 2.099 124.998 122.820 0.132 0.000 2.574 55 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 55 A C -1.139 176.397 177.584 -0.081 0.000 1.062 55 A CA -0.337 51.657 52.037 -0.071 0.000 0.686 55 A CB 0.667 19.447 19.000 -0.367 0.000 1.285 55 A HN 0.658 nan 8.150 nan 0.000 0.403 56 V N 2.270 122.127 119.914 -0.095 0.000 2.521 56 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 56 V C 1.513 177.540 176.094 -0.111 0.000 1.034 56 V CA 1.159 63.417 62.300 -0.069 0.000 1.045 56 V CB 0.577 32.369 31.823 -0.052 0.000 0.974 56 V HN 1.212 nan 8.190 nan 0.000 0.480 57 T N 1.118 115.630 114.554 -0.069 0.000 2.999 57 T HA 0.319 4.669 4.350 -0.000 0.000 0.247 57 T C 0.368 175.040 174.700 -0.047 0.000 1.012 57 T CA -0.110 61.944 62.100 -0.076 0.000 1.048 57 T CB 0.423 69.278 68.868 -0.021 0.000 1.020 57 T HN 0.622 nan 8.240 nan 0.000 0.478 58 E N 0.071 120.255 120.200 -0.026 0.000 2.408 58 E HA 0.710 5.060 4.350 -0.000 0.000 0.275 58 E C -1.860 174.731 176.600 -0.015 0.000 0.935 58 E CA -1.130 55.260 56.400 -0.017 0.000 0.775 58 E CB 3.162 32.858 29.700 -0.006 0.000 1.277 58 E HN 0.053 nan 8.360 nan 0.000 0.455 59 V N 0.884 120.790 119.914 -0.013 0.000 2.851 59 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 59 V C -1.067 175.021 176.094 -0.010 0.000 1.129 59 V CA -0.768 61.524 62.300 -0.013 0.000 0.932 59 V CB 2.073 33.886 31.823 -0.017 0.000 1.024 59 V HN 0.699 nan 8.190 nan 0.000 0.426 60 E N 3.740 123.933 120.200 -0.011 0.000 2.255 60 E HA 0.546 4.896 4.350 -0.000 0.000 0.245 60 E C -1.271 175.320 176.600 -0.015 0.000 0.909 60 E CA -0.406 55.988 56.400 -0.010 0.000 0.747 60 E CB 1.057 30.753 29.700 -0.008 0.000 1.215 60 E HN 0.649 nan 8.360 nan 0.000 0.424 61 I N 2.861 123.420 120.570 -0.018 0.000 2.365 61 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 61 I C 0.345 176.448 176.117 -0.024 0.000 1.004 61 I CA -0.718 60.569 61.300 -0.022 0.000 1.311 61 I CB 1.020 39.005 38.000 -0.026 0.000 1.401 61 I HN 0.336 nan 8.210 nan 0.000 0.491 62 D N 4.828 125.215 120.400 -0.022 0.000 2.425 62 D HA 0.165 4.805 4.640 -0.000 0.000 0.247 62 D C 1.076 177.360 176.300 -0.027 0.000 1.147 62 D CA 1.352 55.339 54.000 -0.022 0.000 0.879 62 D CB 1.384 42.173 40.800 -0.018 0.000 1.179 62 D HN 0.916 nan 8.370 nan 0.000 0.456 63 G N 1.724 110.506 108.800 -0.030 0.000 2.284 63 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.247 63 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.247 63 G C 0.397 175.263 174.900 -0.056 0.000 1.012 63 G CA 0.173 45.251 45.100 -0.037 0.000 0.618 63 G HN 0.522 nan 8.290 nan 0.000 0.521 64 V N 3.301 123.180 119.914 -0.059 0.000 2.408 64 V HA 0.449 4.569 4.120 -0.000 0.000 0.267 64 V C 1.773 177.804 176.094 -0.105 0.000 1.047 64 V CA 0.260 62.507 62.300 -0.087 0.000 0.937 64 V CB 1.101 32.888 31.823 -0.060 0.000 0.999 64 V HN 0.440 nan 8.190 nan 0.000 0.472 65 L N 3.489 124.592 121.223 -0.200 0.000 2.307 65 L HA 0.337 4.677 4.340 -0.000 0.000 0.211 65 L C 0.690 177.492 176.870 -0.113 0.000 1.099 65 L CA 0.501 55.230 54.840 -0.185 0.000 0.816 65 L CB -0.517 41.407 42.059 -0.224 0.000 0.952 65 L HN 0.905 nan 8.230 nan 0.000 0.455 66 H N -3.287 115.807 119.070 0.041 0.000 2.987 66 H HA 0.172 4.728 4.556 -0.000 0.000 0.316 66 H C 0.051 175.408 175.328 0.048 0.000 1.380 66 H CA -0.914 55.170 56.048 0.059 0.000 1.160 66 H CB 0.071 29.894 29.762 0.101 0.000 1.865 66 H HN -0.046 nan 8.280 nan 0.000 0.521 67 E N 0.196 120.539 120.200 0.239 0.000 2.394 67 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 67 E C -0.484 176.017 176.600 -0.166 0.000 1.029 67 E CA 1.093 57.487 56.400 -0.010 0.000 0.855 67 E CB -0.564 29.046 29.700 -0.150 0.000 0.770 67 E HN 0.522 nan 8.360 nan 0.000 0.527 68 Y N 1.908 122.399 120.300 0.319 0.000 2.535 68 Y HA 0.174 4.724 4.550 -0.000 0.000 0.349 68 Y C 0.998 177.007 175.900 0.182 0.000 0.992 68 Y CA -0.250 57.972 58.100 0.204 0.000 1.248 68 Y CB 0.679 39.192 38.460 0.087 0.000 1.124 68 Y HN -0.118 nan 8.280 nan 0.000 0.520 69 S N 1.090 116.864 115.700 0.123 0.000 2.687 69 S HA -0.277 4.193 4.470 -0.000 0.000 0.635 69 S C 0.072 174.707 174.600 0.059 0.000 3.241 69 S CA 1.128 59.376 58.200 0.079 0.000 3.447 69 S CB -0.880 62.378 63.200 0.097 0.000 0.333 69 S HN 0.912 nan 8.310 nan 0.000 1.796 70 T N 0.355 114.932 114.554 0.038 0.000 1.884 70 T HA -0.031 4.319 4.350 -0.000 0.000 0.603 70 T C -0.795 173.904 174.700 -0.002 0.000 0.914 70 T CA 1.202 63.314 62.100 0.019 0.000 3.205 70 T CB -0.780 68.101 68.868 0.022 0.000 1.886 70 T HN 0.847 nan 8.240 nan 0.000 0.439 71 K N 2.585 122.984 120.400 -0.001 0.000 2.652 71 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 71 K C -0.612 175.987 176.600 -0.002 0.000 0.986 71 K CA -0.618 55.664 56.287 -0.008 0.000 0.867 71 K CB 1.378 33.872 32.500 -0.010 0.000 1.201 71 K HN 0.576 nan 8.250 nan 0.000 0.450 72 E N 2.938 123.135 120.200 -0.004 0.000 2.104 72 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 72 E C 0.180 176.779 176.600 -0.000 0.000 1.127 72 E CA 0.868 57.268 56.400 -0.001 0.000 0.897 72 E CB -0.042 29.657 29.700 -0.003 0.000 1.043 72 E HN 0.881 nan 8.360 nan 0.000 0.410 73 G N 3.029 111.830 108.800 0.003 0.000 2.168 73 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 73 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 73 G C -0.241 174.666 174.900 0.011 0.000 0.997 73 G CA -0.033 45.070 45.100 0.005 0.000 0.658 73 G HN 0.495 nan 8.290 nan 0.000 0.513 74 V N 1.429 121.350 119.914 0.012 0.000 2.487 74 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 74 V C 1.416 177.527 176.094 0.028 0.000 1.028 74 V CA 0.232 62.545 62.300 0.021 0.000 0.860 74 V CB 1.658 33.487 31.823 0.009 0.000 0.991 74 V HN 0.406 nan 8.190 nan 0.000 0.427 75 Q N 3.408 123.237 119.800 0.049 0.000 1.985 75 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 75 Q C 0.841 176.860 176.000 0.030 0.000 0.996 75 Q CA 1.793 57.618 55.803 0.037 0.000 0.851 75 Q CB 0.145 28.910 28.738 0.046 0.000 0.921 75 Q HN 0.849 nan 8.270 nan 0.000 0.418 76 E N 2.154 122.382 120.200 0.046 0.000 2.313 76 E HA 0.105 4.455 4.350 -0.000 0.000 0.272 76 E C -0.754 175.852 176.600 0.010 0.000 1.038 76 E CA -0.248 56.169 56.400 0.028 0.000 0.863 76 E CB 0.776 30.498 29.700 0.036 0.000 1.060 76 E HN 0.331 nan 8.360 nan 0.000 0.402 77 D N 1.377 121.778 120.400 0.002 0.000 2.357 77 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 77 D C 1.278 177.562 176.300 -0.026 0.000 1.153 77 D CA -0.672 53.323 54.000 -0.008 0.000 0.918 77 D CB 0.658 41.454 40.800 -0.006 0.000 1.181 77 D HN 0.234 nan 8.370 nan 0.000 0.435 78 I N 0.192 120.741 120.570 -0.034 0.000 2.236 78 I HA -0.272 3.898 4.170 -0.000 0.000 0.249 78 I C 2.124 178.197 176.117 -0.072 0.000 1.102 78 I CA 1.186 62.457 61.300 -0.048 0.000 1.365 78 I CB -1.071 36.902 38.000 -0.045 0.000 1.051 78 I HN 0.587 nan 8.210 nan 0.000 0.420 79 L N 0.228 121.385 121.223 -0.109 0.000 2.017 79 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 79 L C 2.523 179.353 176.870 -0.067 0.000 1.073 79 L CA 1.454 56.219 54.840 -0.126 0.000 0.745 79 L CB -0.568 41.387 42.059 -0.174 0.000 0.894 79 L HN 0.285 nan 8.230 nan 0.000 0.432 80 E N 0.112 120.285 120.200 -0.045 0.000 2.153 80 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 80 E C 2.221 178.808 176.600 -0.021 0.000 0.988 80 E CA 1.103 57.490 56.400 -0.022 0.000 0.811 80 E CB -0.063 29.632 29.700 -0.008 0.000 0.746 80 E HN 0.536 nan 8.360 nan 0.000 0.466 81 I N 0.786 121.339 120.570 -0.029 0.000 2.286 81 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 81 I C 2.268 178.371 176.117 -0.023 0.000 1.104 81 I CA 0.858 62.139 61.300 -0.030 0.000 1.397 81 I CB -0.173 37.807 38.000 -0.033 0.000 1.072 81 I HN 0.109 nan 8.210 nan 0.000 0.417 82 L N 0.104 121.309 121.223 -0.030 0.000 2.093 82 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 82 L C 2.569 179.432 176.870 -0.013 0.000 1.085 82 L CA 0.920 55.743 54.840 -0.027 0.000 0.755 82 L CB -0.502 41.531 42.059 -0.043 0.000 0.904 82 L HN 0.292 nan 8.230 nan 0.000 0.435 83 L N -0.053 121.164 121.223 -0.010 0.000 2.141 83 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 83 L C 2.087 178.977 176.870 0.034 0.000 1.094 83 L CA 1.661 56.505 54.840 0.007 0.000 0.763 83 L CB -0.592 41.470 42.059 0.004 0.000 0.908 83 L HN 0.195 nan 8.230 nan 0.000 0.437 84 N N -0.468 118.251 118.700 0.031 0.000 2.216 84 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 84 N C 1.822 177.428 175.510 0.161 0.000 1.017 84 N CA 1.432 54.522 53.050 0.066 0.000 0.861 84 N CB -0.299 38.170 38.487 -0.029 0.000 0.986 84 N HN 0.355 nan 8.380 nan 0.000 0.428 85 L N 1.012 122.283 121.223 0.079 0.000 2.201 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 85 L C 1.978 178.867 176.870 0.032 0.000 1.105 85 L CA 0.983 55.864 54.840 0.068 0.000 0.775 85 L CB -0.167 41.901 42.059 0.015 0.000 0.913 85 L HN 0.121 nan 8.230 nan 0.000 0.440 86 K N -0.079 120.330 120.400 0.016 0.000 2.103 86 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 86 K C 1.794 178.371 176.600 -0.039 0.000 1.048 86 K CA 1.300 57.574 56.287 -0.021 0.000 0.930 86 K CB -0.450 32.045 32.500 -0.009 0.000 0.716 86 K HN 0.373 nan 8.250 nan 0.000 0.444 87 G N 1.112 109.902 108.800 -0.017 0.000 3.210 87 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 87 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 87 G C 0.180 174.821 174.900 -0.432 0.000 1.200 87 G CA -0.323 44.696 45.100 -0.135 0.000 0.834 87 G HN 0.095 nan 8.290 nan 0.000 0.524 88 L N 2.069 123.140 121.223 -0.254 0.000 2.342 88 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 88 L C 0.284 177.046 176.870 -0.180 0.000 1.095 88 L CA -0.393 54.290 54.840 -0.262 0.000 0.843 88 L CB 0.682 42.708 42.059 -0.055 0.000 1.201 88 L HN 0.127 nan 8.230 nan 0.000 0.445 89 A N 5.961 128.658 122.820 -0.204 0.000 2.310 89 A HA 0.545 4.865 4.320 -0.000 0.000 0.300 89 A C -0.507 177.041 177.584 -0.059 0.000 1.269 89 A CA -0.345 51.628 52.037 -0.107 0.000 0.909 89 A CB 0.500 19.440 19.000 -0.100 0.000 1.144 89 A HN 0.483 nan 8.150 nan 0.000 0.540 90 V N 3.585 123.480 119.914 -0.032 0.000 2.656 90 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 90 V C 0.142 176.237 176.094 0.002 0.000 1.051 90 V CA -0.741 61.552 62.300 -0.011 0.000 0.893 90 V CB 1.931 33.751 31.823 -0.005 0.000 0.999 90 V HN 0.915 nan 8.190 nan 0.000 0.426 91 R N 3.457 123.960 120.500 0.005 0.000 2.288 91 R HA 0.696 5.036 4.340 -0.000 0.000 0.326 91 R C -1.591 174.715 176.300 0.010 0.000 0.959 91 R CA -0.257 55.849 56.100 0.008 0.000 0.834 91 R CB 1.515 31.819 30.300 0.006 0.000 1.157 91 R HN 0.569 nan 8.270 nan 0.000 0.470 92 V N 4.452 124.373 119.914 0.012 0.000 2.547 92 V HA 0.099 4.219 4.120 -0.000 0.000 0.299 92 V C 1.532 177.630 176.094 0.007 0.000 1.040 92 V CA -0.553 61.753 62.300 0.011 0.000 0.913 92 V CB 1.664 33.495 31.823 0.013 0.000 0.992 92 V HN 0.863 nan 8.190 nan 0.000 0.449 93 Q N 3.046 122.849 119.800 0.006 0.000 1.906 93 Q HA -0.190 4.150 4.340 -0.000 0.000 0.221 93 Q C 1.211 177.211 176.000 0.000 0.000 1.021 93 Q CA 2.607 58.412 55.803 0.003 0.000 0.880 93 Q CB -0.206 28.534 28.738 0.004 0.000 0.966 93 Q HN 1.016 nan 8.270 nan 0.000 0.418 94 G N -0.151 108.649 108.800 -0.000 0.000 5.129 94 G HA2 0.226 4.186 3.960 -0.000 0.000 0.253 94 G HA3 0.226 4.186 3.960 -0.000 0.000 0.253 94 G C -1.014 173.883 174.900 -0.005 0.000 0.912 94 G CA -0.471 44.627 45.100 -0.004 0.000 0.729 94 G HN 0.039 nan 8.290 nan 0.000 0.373 95 K N 0.801 121.200 120.400 -0.002 0.000 2.206 95 K HA 0.302 4.622 4.320 -0.000 0.000 0.264 95 K C -0.503 176.095 176.600 -0.004 0.000 0.967 95 K CA -0.783 55.503 56.287 -0.002 0.000 0.844 95 K CB 1.988 34.489 32.500 0.003 0.000 1.099 95 K HN -0.123 nan 8.250 nan 0.000 0.441 96 D N 2.139 122.533 120.400 -0.011 0.000 2.324 96 D HA -0.042 4.598 4.640 -0.000 0.000 0.235 96 D C -0.288 176.011 176.300 -0.003 0.000 1.095 96 D CA 0.934 54.922 54.000 -0.019 0.000 0.871 96 D CB 0.281 41.059 40.800 -0.036 0.000 0.906 96 D HN 0.548 nan 8.370 nan 0.000 0.522 97 E N 0.102 120.306 120.200 0.007 0.000 2.647 97 E HA 0.256 4.606 4.350 -0.000 0.000 0.320 97 E C -2.164 174.444 176.600 0.013 0.000 0.951 97 E CA -0.382 56.028 56.400 0.016 0.000 0.809 97 E CB 1.684 31.392 29.700 0.014 0.000 1.295 97 E HN -0.163 nan 8.360 nan 0.000 0.407 98 V N 5.863 125.786 119.914 0.016 0.000 2.760 98 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 98 V C -1.165 174.935 176.094 0.010 0.000 1.077 98 V CA -0.745 61.563 62.300 0.012 0.000 0.910 98 V CB 1.775 33.605 31.823 0.012 0.000 1.008 98 V HN 0.618 nan 8.190 nan 0.000 0.424 99 I N 7.075 127.648 120.570 0.006 0.000 2.315 99 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 99 I C -0.159 175.956 176.117 -0.002 0.000 1.006 99 I CA -0.194 61.107 61.300 0.002 0.000 1.265 99 I CB 1.274 39.275 38.000 0.001 0.000 1.387 99 I HN 0.422 nan 8.210 nan 0.000 0.475 100 L N 6.188 127.407 121.223 -0.006 0.000 2.307 100 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 100 L C 0.395 177.252 176.870 -0.021 0.000 1.023 100 L CA -0.598 54.233 54.840 -0.014 0.000 0.810 100 L CB 1.902 43.953 42.059 -0.013 0.000 1.231 100 L HN 0.611 nan 8.230 nan 0.000 0.423 101 T N 1.282 115.817 114.554 -0.031 0.000 2.824 101 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 101 T C -0.461 174.208 174.700 -0.051 0.000 0.995 101 T CA -0.680 61.399 62.100 -0.035 0.000 1.009 101 T CB 1.989 70.837 68.868 -0.032 0.000 0.955 101 T HN 0.436 nan 8.240 nan 0.000 0.452 102 L N 3.633 124.829 121.223 -0.044 0.000 2.388 102 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 102 L C -1.148 175.696 176.870 -0.044 0.000 0.995 102 L CA -0.702 54.108 54.840 -0.050 0.000 0.864 102 L CB 0.993 43.026 42.059 -0.043 0.000 1.216 102 L HN 0.733 nan 8.230 nan 0.000 0.430 103 N N 4.971 123.643 118.700 -0.047 0.000 2.408 103 N HA 0.463 5.203 4.740 -0.000 0.000 0.280 103 N C -0.977 174.512 175.510 -0.035 0.000 1.002 103 N CA -0.484 52.545 53.050 -0.036 0.000 0.907 103 N CB 2.339 40.807 38.487 -0.031 0.000 1.161 103 N HN 0.379 nan 8.380 nan 0.000 0.488 104 K N 1.137 121.520 120.400 -0.029 0.000 2.589 104 K HA 0.244 4.564 4.320 -0.000 0.000 0.253 104 K C -1.396 175.193 176.600 -0.018 0.000 0.974 104 K CA -0.400 55.871 56.287 -0.026 0.000 0.835 104 K CB 1.414 33.894 32.500 -0.034 0.000 1.272 104 K HN 0.695 nan 8.250 nan 0.000 0.444 105 S N 0.798 116.490 115.700 -0.012 0.000 2.519 105 S HA 0.928 5.398 4.470 -0.000 0.000 0.309 105 S C -0.045 174.552 174.600 -0.004 0.000 1.100 105 S CA -0.637 57.559 58.200 -0.007 0.000 1.059 105 S CB 1.914 65.110 63.200 -0.006 0.000 1.008 105 S HN 0.864 nan 8.310 nan 0.000 0.478 106 G N 1.760 110.560 108.800 -0.001 0.000 2.307 106 G HA2 0.236 4.196 3.960 -0.000 0.000 0.348 106 G HA3 0.236 4.196 3.960 -0.000 0.000 0.348 106 G C -1.110 173.796 174.900 0.010 0.000 1.603 106 G CA -1.206 43.896 45.100 0.004 0.000 0.961 106 G HN 0.819 nan 8.290 nan 0.000 0.686 107 I N 1.564 122.142 120.570 0.013 0.000 2.588 107 I HA 0.506 4.676 4.170 -0.000 0.000 0.283 107 I C 1.206 177.342 176.117 0.032 0.000 1.119 107 I CA 1.517 62.830 61.300 0.022 0.000 1.419 107 I CB 0.887 38.896 38.000 0.015 0.000 1.394 107 I HN 1.623 nan 8.210 nan 0.000 0.562 108 G N 7.165 116.001 108.800 0.061 0.000 2.353 108 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.615 108 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.615 108 G C -3.159 171.816 174.900 0.126 0.000 1.280 108 G CA -1.069 44.088 45.100 0.095 0.000 1.000 108 G HN 0.464 nan 8.290 nan 0.000 0.516 109 P HA 0.432 nan 4.420 nan 0.000 0.276 109 P C -0.139 177.071 177.300 -0.150 0.000 1.230 109 P CA -0.070 62.946 63.100 -0.139 0.000 0.776 109 P CB 1.513 33.146 31.700 -0.111 0.000 0.888 110 V N 4.431 124.214 119.914 -0.220 0.000 2.320 110 V HA 0.193 4.313 4.120 -0.000 0.000 0.265 110 V C 1.262 177.254 176.094 -0.170 0.000 1.048 110 V CA -0.059 62.155 62.300 -0.143 0.000 0.865 110 V CB 0.272 32.023 31.823 -0.119 0.000 1.043 110 V HN 0.719 nan 8.190 nan 0.000 0.474 111 T N 2.035 116.518 114.554 -0.119 0.000 2.897 111 T HA 0.608 4.958 4.350 -0.000 0.000 0.278 111 T C 1.355 176.028 174.700 -0.045 0.000 0.981 111 T CA -0.020 62.018 62.100 -0.103 0.000 0.973 111 T CB 1.845 70.675 68.868 -0.064 0.000 1.092 111 T HN 0.551 nan 8.240 nan 0.000 0.543 112 A N 0.089 122.915 122.820 0.010 0.000 2.125 112 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 112 A C 2.422 180.018 177.584 0.019 0.000 1.156 112 A CA 1.375 53.442 52.037 0.050 0.000 0.671 112 A CB -1.403 17.672 19.000 0.125 0.000 0.794 112 A HN 1.187 nan 8.150 nan 0.000 0.459 113 A N -0.131 122.696 122.820 0.011 0.000 2.066 113 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 113 A C 1.418 178.997 177.584 -0.009 0.000 1.157 113 A CA 1.365 53.409 52.037 0.011 0.000 0.670 113 A CB -0.250 18.760 19.000 0.017 0.000 0.804 113 A HN 0.444 nan 8.150 nan 0.000 0.453 114 D N -0.081 120.303 120.400 -0.028 0.000 2.355 114 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 114 D C 0.555 176.804 176.300 -0.085 0.000 1.004 114 D CA 0.180 54.150 54.000 -0.050 0.000 0.880 114 D CB -0.054 40.718 40.800 -0.047 0.000 0.911 114 D HN 0.440 nan 8.370 nan 0.000 0.528 115 I N 2.199 122.724 120.570 -0.075 0.000 2.648 115 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 115 I C 0.939 176.947 176.117 -0.183 0.000 1.153 115 I CA -0.085 61.159 61.300 -0.092 0.000 1.426 115 I CB 0.570 38.542 38.000 -0.047 0.000 1.381 115 I HN -0.088 nan 8.210 nan 0.000 0.571 116 T N 2.962 117.387 114.554 -0.214 0.000 2.792 116 T HA -0.001 4.349 4.350 -0.000 0.000 0.286 116 T C 0.195 174.727 174.700 -0.281 0.000 0.970 116 T CA -0.680 61.199 62.100 -0.367 0.000 1.187 116 T CB -0.552 68.198 68.868 -0.196 0.000 0.915 116 T HN 0.522 nan 8.240 nan 0.000 0.529 117 H N 1.277 120.348 119.070 0.002 0.000 3.286 117 H HA 0.312 4.868 4.556 -0.000 0.000 0.245 117 H C 0.068 175.397 175.328 0.002 0.000 0.932 117 H CA -0.529 55.520 56.048 0.003 0.000 1.407 117 H CB -0.330 29.434 29.762 0.002 0.000 1.540 117 H HN 0.574 nan 8.280 nan 0.000 0.516 118 D N 2.567 123.026 120.400 0.098 0.000 2.232 118 D HA 0.166 4.806 4.640 -0.000 0.000 0.242 118 D C 1.406 177.743 176.300 0.062 0.000 1.093 118 D CA -0.019 54.021 54.000 0.067 0.000 0.845 118 D CB 1.267 42.087 40.800 0.033 0.000 1.124 118 D HN 0.640 nan 8.370 nan 0.000 0.467 119 G N 3.735 112.564 108.800 0.050 0.000 2.553 119 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 119 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 119 G C 0.969 175.884 174.900 0.025 0.000 1.195 119 G CA 1.554 46.673 45.100 0.032 0.000 0.779 119 G HN 0.683 nan 8.290 nan 0.000 0.577 120 D N -0.260 120.152 120.400 0.021 0.000 2.269 120 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 120 D C 1.029 177.340 176.300 0.017 0.000 0.963 120 D CA 0.088 54.098 54.000 0.015 0.000 0.864 120 D CB -0.319 40.487 40.800 0.011 0.000 0.936 120 D HN 0.229 nan 8.370 nan 0.000 0.505 121 V N 0.950 120.876 119.914 0.021 0.000 2.508 121 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 121 V C 0.290 176.397 176.094 0.023 0.000 1.041 121 V CA -0.482 61.830 62.300 0.020 0.000 1.016 121 V CB 0.836 32.670 31.823 0.019 0.000 0.984 121 V HN 0.173 nan 8.190 nan 0.000 0.478 122 E N 5.076 125.286 120.200 0.017 0.000 2.145 122 E HA 0.468 4.818 4.350 -0.000 0.000 0.270 122 E C -1.092 175.516 176.600 0.013 0.000 0.906 122 E CA -0.688 55.722 56.400 0.017 0.000 0.761 122 E CB 1.324 31.032 29.700 0.013 0.000 1.116 122 E HN 0.659 nan 8.360 nan 0.000 0.408 123 I N 5.953 126.533 120.570 0.017 0.000 2.306 123 I HA 0.061 4.231 4.170 -0.000 0.000 0.288 123 I C 1.222 177.345 176.117 0.011 0.000 1.036 123 I CA -0.409 60.898 61.300 0.012 0.000 1.221 123 I CB 1.443 39.455 38.000 0.019 0.000 1.385 123 I HN 0.566 nan 8.210 nan 0.000 0.472 124 V N 5.377 125.291 119.914 -0.000 0.000 2.287 124 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 124 V C 1.306 177.404 176.094 0.006 0.000 1.053 124 V CA 1.680 63.980 62.300 -0.001 0.000 1.027 124 V CB -0.360 31.456 31.823 -0.012 0.000 0.646 124 V HN 0.628 nan 8.190 nan 0.000 0.447 125 K N 0.656 121.059 120.400 0.006 0.000 2.540 125 K HA 0.244 4.564 4.320 -0.000 0.000 0.218 125 K C -1.917 174.722 176.600 0.064 0.000 1.017 125 K CA -1.740 54.567 56.287 0.032 0.000 1.029 125 K CB 1.725 34.243 32.500 0.031 0.000 1.348 125 K HN 0.127 nan 8.250 nan 0.000 0.508 126 P HA -0.223 nan 4.420 nan 0.000 0.219 126 P C 0.681 178.012 177.300 0.052 0.000 1.146 126 P CA 1.093 64.222 63.100 0.049 0.000 0.808 126 P CB 0.264 31.985 31.700 0.035 0.000 0.779 127 Q N -0.522 119.311 119.800 0.055 0.000 2.431 127 Q HA -0.085 4.255 4.340 -0.000 0.000 0.210 127 Q C 0.524 176.554 176.000 0.050 0.000 0.958 127 Q CA 0.210 56.037 55.803 0.040 0.000 0.957 127 Q CB -1.163 27.596 28.738 0.035 0.000 1.007 127 Q HN 0.460 nan 8.270 nan 0.000 0.511 128 H N 1.215 120.276 119.070 -0.016 0.000 2.944 128 H HA 0.207 4.763 4.556 0.000 0.000 0.278 128 H C -0.804 174.498 175.328 -0.044 0.000 1.083 128 H CA -0.396 55.639 56.048 -0.022 0.000 1.479 128 H CB 0.796 30.547 29.762 -0.018 0.000 1.486 128 H HN -0.065 nan 8.280 nan 0.000 0.493 129 V N 8.518 128.154 119.914 -0.463 0.000 2.479 129 V HA -0.055 4.065 4.120 -0.000 0.000 0.281 129 V C 1.428 177.186 176.094 -0.560 0.000 1.031 129 V CA 0.388 62.425 62.300 -0.439 0.000 1.038 129 V CB 0.515 32.143 31.823 -0.326 0.000 0.981 129 V HN 0.791 nan 8.190 nan 0.000 0.478 130 I N 2.679 123.027 120.570 -0.370 0.000 3.339 130 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 130 I C 0.893 176.888 176.117 -0.204 0.000 1.201 130 I CA 0.839 61.994 61.300 -0.241 0.000 1.434 130 I CB 0.524 38.452 38.000 -0.120 0.000 1.152 130 I HN 0.585 nan 8.210 nan 0.000 0.443 131 C N -1.199 117.938 119.300 -0.273 0.000 3.340 131 C HA 0.509 4.969 4.460 -0.000 0.000 0.333 131 C C -1.194 173.533 174.990 -0.437 0.000 1.464 131 C CA -0.535 58.341 59.018 -0.236 0.000 1.337 131 C CB 1.771 29.434 27.740 -0.127 0.000 1.740 131 C HN 0.344 nan 8.230 nan 0.000 0.450 132 H N 0.734 119.781 119.070 -0.039 0.000 3.275 132 H HA 0.408 4.964 4.556 0.000 0.000 0.326 132 H C -1.135 174.179 175.328 -0.024 0.000 1.096 132 H CA -0.299 55.730 56.048 -0.031 0.000 1.579 132 H CB 0.737 30.481 29.762 -0.030 0.000 1.834 132 H HN 0.365 nan 8.280 nan 0.000 0.510 133 L N 3.046 124.318 121.223 0.082 0.000 2.313 133 L HA 0.150 4.490 4.340 -0.000 0.000 0.282 133 L C 1.509 178.406 176.870 0.045 0.000 1.092 133 L CA -0.149 54.717 54.840 0.043 0.000 0.831 133 L CB 1.151 43.220 42.059 0.018 0.000 1.159 133 L HN 0.794 nan 8.230 nan 0.000 0.442 134 T N -1.026 113.546 114.554 0.031 0.000 2.668 134 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 134 T C 0.590 175.296 174.700 0.010 0.000 1.051 134 T CA 0.481 62.592 62.100 0.017 0.000 1.155 134 T CB -0.136 68.738 68.868 0.009 0.000 0.864 134 T HN 0.698 nan 8.240 nan 0.000 0.413 135 D N 1.497 121.901 120.400 0.008 0.000 2.388 135 D HA 0.069 4.709 4.640 -0.000 0.000 0.254 135 D C 0.887 177.191 176.300 0.005 0.000 1.111 135 D CA -0.477 53.526 54.000 0.005 0.000 0.993 135 D CB 1.446 42.248 40.800 0.003 0.000 1.118 135 D HN 0.630 nan 8.370 nan 0.000 0.502 136 E N -0.144 120.058 120.200 0.004 0.000 2.482 136 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 136 E C 0.404 177.005 176.600 0.002 0.000 1.047 136 E CA 0.283 56.685 56.400 0.003 0.000 0.869 136 E CB -0.218 29.484 29.700 0.003 0.000 0.836 136 E HN 0.292 nan 8.360 nan 0.000 0.520 137 N N 0.875 119.575 118.700 0.001 0.000 2.235 137 N HA 0.164 4.904 4.740 -0.000 0.000 0.209 137 N C -0.382 175.127 175.510 -0.001 0.000 1.122 137 N CA 0.243 53.293 53.050 0.000 0.000 0.845 137 N CB 1.119 39.605 38.487 -0.000 0.000 1.004 137 N HN 0.180 nan 8.380 nan 0.000 0.499 138 A N 1.012 123.832 122.820 0.000 0.000 2.316 138 A HA 0.637 4.957 4.320 -0.000 0.000 0.284 138 A C 0.326 177.908 177.584 -0.003 0.000 1.115 138 A CA -0.241 51.795 52.037 -0.001 0.000 0.812 138 A CB 0.569 19.571 19.000 0.003 0.000 1.064 138 A HN 0.173 nan 8.150 nan 0.000 0.489 139 S N 0.504 116.200 115.700 -0.006 0.000 2.543 139 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 139 S C -0.886 173.706 174.600 -0.014 0.000 1.149 139 S CA -0.673 57.521 58.200 -0.010 0.000 0.866 139 S CB 0.444 63.638 63.200 -0.010 0.000 1.111 139 S HN 1.177 nan 8.310 nan 0.000 0.457 140 I N -0.037 120.522 120.570 -0.019 0.000 2.569 140 I HA 0.846 5.016 4.170 -0.000 0.000 0.296 140 I C -0.411 175.692 176.117 -0.024 0.000 1.028 140 I CA -0.843 60.444 61.300 -0.022 0.000 1.082 140 I CB 2.125 40.109 38.000 -0.028 0.000 1.264 140 I HN 0.642 nan 8.210 nan 0.000 0.429 141 S N 7.283 122.969 115.700 -0.023 0.000 2.789 141 S HA 0.739 5.209 4.470 -0.000 0.000 0.286 141 S C -0.722 173.865 174.600 -0.022 0.000 1.153 141 S CA -0.687 57.500 58.200 -0.023 0.000 1.084 141 S CB 0.660 63.849 63.200 -0.019 0.000 1.036 141 S HN 0.728 nan 8.310 nan 0.000 0.484 142 M N 2.661 122.247 119.600 -0.024 0.000 2.550 142 M HA 0.758 5.238 4.480 -0.000 0.000 0.292 142 M C -1.465 174.823 176.300 -0.021 0.000 1.221 142 M CA -0.962 54.325 55.300 -0.022 0.000 0.873 142 M CB 1.993 34.579 32.600 -0.023 0.000 1.727 142 M HN 0.272 nan 8.290 nan 0.000 0.459 143 R N 2.272 122.762 120.500 -0.016 0.000 2.275 143 R HA 0.626 4.966 4.340 -0.000 0.000 0.326 143 R C -1.223 175.070 176.300 -0.012 0.000 0.973 143 R CA -0.200 55.891 56.100 -0.014 0.000 0.854 143 R CB 0.619 30.913 30.300 -0.010 0.000 1.156 143 R HN 0.706 nan 8.270 nan 0.000 0.487 144 I N 2.379 122.942 120.570 -0.012 0.000 2.312 144 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 144 I C 0.404 176.518 176.117 -0.005 0.000 1.031 144 I CA -0.441 60.853 61.300 -0.010 0.000 1.293 144 I CB 0.943 38.937 38.000 -0.010 0.000 1.403 144 I HN 0.367 nan 8.210 nan 0.000 0.484 145 K N 6.508 126.906 120.400 -0.004 0.000 2.276 145 K HA 0.465 4.785 4.320 -0.000 0.000 0.285 145 K C -1.126 175.480 176.600 0.010 0.000 1.062 145 K CA -0.419 55.871 56.287 0.005 0.000 0.918 145 K CB 0.949 33.453 32.500 0.007 0.000 1.055 145 K HN 0.436 nan 8.250 nan 0.000 0.477 146 V N 5.193 125.119 119.914 0.020 0.000 2.384 146 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 146 V C -0.428 175.707 176.094 0.068 0.000 1.020 146 V CA -0.761 61.560 62.300 0.035 0.000 0.850 146 V CB 1.342 33.180 31.823 0.024 0.000 0.987 146 V HN 0.835 nan 8.190 nan 0.000 0.436 147 Q N 2.396 122.279 119.800 0.138 0.000 2.399 147 Q HA 0.638 4.978 4.340 -0.000 0.000 0.276 147 Q C -0.669 175.462 176.000 0.219 0.000 1.098 147 Q CA -1.079 54.828 55.803 0.173 0.000 0.827 147 Q CB 2.962 31.825 28.738 0.207 0.000 1.386 147 Q HN 0.638 nan 8.270 nan 0.000 0.443 148 R N -0.101 120.408 120.500 0.015 0.000 2.349 148 R HA 0.658 4.998 4.340 -0.000 0.000 0.299 148 R C -0.449 175.563 176.300 -0.480 0.000 1.027 148 R CA 0.355 56.392 56.100 -0.105 0.000 0.958 148 R CB 0.727 30.977 30.300 -0.083 0.000 1.047 148 R HN 0.749 nan 8.270 nan 0.000 0.468 149 G N 2.154 110.549 108.800 -0.676 0.000 2.578 149 G HA2 0.457 4.417 3.960 -0.000 0.000 0.302 149 G HA3 0.457 4.417 3.960 -0.000 0.000 0.302 149 G C -1.514 173.125 174.900 -0.435 0.000 1.243 149 G CA -0.811 43.649 45.100 -1.066 0.000 0.843 149 G HN 0.489 nan 8.290 nan 0.000 0.486 150 R N -0.859 119.487 120.500 -0.257 0.000 2.566 150 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 150 R C 0.116 176.507 176.300 0.152 0.000 1.071 150 R CA 0.117 56.229 56.100 0.020 0.000 0.915 150 R CB 1.944 32.232 30.300 -0.020 0.000 1.228 150 R HN 2.063 nan 8.270 nan 0.000 0.449 151 G N 1.622 110.533 108.800 0.185 0.000 2.750 151 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.228 151 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.228 151 G C -1.313 173.744 174.900 0.262 0.000 1.367 151 G CA -0.210 45.008 45.100 0.195 0.000 0.871 151 G HN 0.602 nan 8.290 nan 0.000 0.560 152 Y N -0.459 119.892 120.300 0.085 0.000 2.310 152 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 152 Y C 0.242 176.179 175.900 0.063 0.000 1.151 152 Y CA -0.325 57.799 58.100 0.040 0.000 1.195 152 Y CB 1.541 40.011 38.460 0.016 0.000 1.210 152 Y HN 0.669 nan 8.280 nan 0.000 0.483 153 V N 8.633 128.270 119.914 -0.462 0.000 2.501 153 V HA 0.263 4.383 4.120 -0.000 0.000 0.277 153 V C -2.233 173.513 176.094 -0.579 0.000 1.004 153 V CA -1.686 60.439 62.300 -0.292 0.000 0.862 153 V CB 1.069 32.886 31.823 -0.011 0.000 1.035 153 V HN 0.758 nan 8.190 nan 0.000 0.448 154 P HA 0.014 nan 4.420 nan 0.000 0.270 154 P C 0.849 178.033 177.300 -0.193 0.000 1.221 154 P CA 0.146 63.018 63.100 -0.381 0.000 0.788 154 P CB 1.043 32.734 31.700 -0.015 0.000 0.904 155 A N 1.176 123.926 122.820 -0.117 0.000 2.259 155 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 155 A C 1.175 178.741 177.584 -0.031 0.000 1.178 155 A CA 0.841 52.838 52.037 -0.066 0.000 0.734 155 A CB -1.379 17.600 19.000 -0.034 0.000 0.774 155 A HN 0.612 nan 8.150 nan 0.000 0.481 156 S N -0.370 115.316 115.700 -0.023 0.000 2.416 156 S HA 0.549 5.019 4.470 -0.000 0.000 0.302 156 S C 0.012 174.609 174.600 -0.004 0.000 1.120 156 S CA 0.457 58.656 58.200 -0.001 0.000 1.067 156 S CB -0.134 63.075 63.200 0.014 0.000 1.057 156 S HN 1.125 nan 8.310 nan 0.000 0.518 157 T N 0.248 114.803 114.554 0.001 0.000 3.225 157 T HA 0.789 5.139 4.350 -0.000 0.000 0.356 157 T C -0.124 174.580 174.700 0.007 0.000 1.460 157 T CA 0.209 62.312 62.100 0.004 0.000 1.126 157 T CB 0.662 69.531 68.868 0.002 0.000 1.321 157 T HN 2.103 nan 8.240 nan 0.000 0.478 158 R N -1.113 119.392 120.500 0.008 0.000 4.160 158 R HA 0.499 4.839 4.340 -0.000 0.000 0.361 158 R C 0.550 176.856 176.300 0.009 0.000 0.245 158 R CA 1.358 57.463 56.100 0.009 0.000 1.170 158 R CB -2.164 28.142 30.300 0.009 0.000 1.206 158 R HN 2.656 nan 8.270 nan 0.000 0.452 159 I N -2.786 117.789 120.570 0.009 0.000 4.676 159 I HA 0.750 4.920 4.170 -0.000 0.000 0.306 159 I C 1.266 177.388 176.117 0.008 0.000 1.178 159 I CA 2.270 63.575 61.300 0.008 0.000 1.335 159 I CB -0.467 37.537 38.000 0.008 0.000 1.541 159 I HN 2.710 nan 8.210 nan 0.000 0.469 166 R N 1.753 122.255 120.500 0.004 0.000 2.088 166 R HA 0.163 4.503 4.340 -0.000 0.000 0.232 166 R C -0.136 176.166 176.300 0.003 0.000 1.136 166 R CA 2.541 58.643 56.100 0.003 0.000 0.926 166 R CB -1.671 28.630 30.300 0.003 0.000 0.837 166 R HN 0.624 nan 8.270 nan 0.000 0.429 167 P HA 0.423 nan 4.420 nan 0.000 0.282 167 P C -0.429 176.873 177.300 0.005 0.000 1.249 167 P CA -0.239 62.863 63.100 0.004 0.000 0.806 167 P CB 1.404 33.105 31.700 0.003 0.000 0.984 168 I N 0.466 121.038 120.570 0.005 0.000 5.090 168 I HA 0.632 4.802 4.170 -0.000 0.000 0.236 168 I C 0.902 177.022 176.117 0.006 0.000 0.676 168 I CA -0.116 61.188 61.300 0.006 0.000 2.675 168 I CB -0.553 37.452 38.000 0.007 0.000 1.445 168 I HN 0.593 nan 8.210 nan 0.000 0.516 169 G N 0.783 109.587 108.800 0.006 0.000 2.594 169 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.422 169 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.422 169 G C -0.040 174.865 174.900 0.009 0.000 1.190 169 G CA -0.550 44.553 45.100 0.006 0.000 1.234 169 G HN 0.219 nan 8.290 nan 0.000 0.584 170 R N 0.603 121.109 120.500 0.010 0.000 2.075 170 R HA 0.141 4.481 4.340 -0.000 0.000 0.230 170 R C 1.599 177.913 176.300 0.024 0.000 1.140 170 R CA 1.469 57.581 56.100 0.019 0.000 0.928 170 R CB -0.312 29.998 30.300 0.017 0.000 0.834 170 R HN 0.579 nan 8.270 nan 0.000 0.429 171 L N 1.496 122.727 121.223 0.014 0.000 2.350 171 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 171 L C -0.422 176.447 176.870 -0.002 0.000 1.099 171 L CA -0.517 54.330 54.840 0.011 0.000 0.808 171 L CB 1.058 43.118 42.059 0.002 0.000 1.149 171 L HN 0.116 nan 8.230 nan 0.000 0.442 172 L N 3.698 124.918 121.223 -0.005 0.000 2.365 172 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 172 L C -0.556 176.292 176.870 -0.036 0.000 1.000 172 L CA -0.799 54.029 54.840 -0.020 0.000 0.819 172 L CB 2.261 44.312 42.059 -0.015 0.000 1.284 172 L HN 0.346 nan 8.230 nan 0.000 0.418 173 V N 1.435 121.315 119.914 -0.057 0.000 2.656 173 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 173 V C -0.788 175.231 176.094 -0.125 0.000 1.051 173 V CA -0.604 61.652 62.300 -0.073 0.000 0.893 173 V CB 2.253 34.038 31.823 -0.064 0.000 0.999 173 V HN 0.672 nan 8.190 nan 0.000 0.426 174 D N 5.260 125.581 120.400 -0.133 0.000 2.472 174 D HA 0.298 4.938 4.640 -0.000 0.000 0.248 174 D C 0.355 176.463 176.300 -0.320 0.000 1.174 174 D CA 0.821 54.669 54.000 -0.253 0.000 0.883 174 D CB 1.337 42.044 40.800 -0.155 0.000 1.149 174 D HN 0.911 nan 8.370 nan 0.000 0.488 175 A N 2.733 125.268 122.820 -0.474 0.000 2.276 175 A HA 0.349 4.669 4.320 -0.000 0.000 0.300 175 A C -0.022 177.241 177.584 -0.535 0.000 1.235 175 A CA -0.624 51.050 52.037 -0.606 0.000 0.867 175 A CB 0.412 18.845 19.000 -0.945 0.000 1.137 175 A HN 0.679 nan 8.150 nan 0.000 0.527 176 C N 3.849 122.951 119.300 -0.329 0.000 2.376 176 C HA 0.292 4.752 4.460 -0.000 0.000 0.341 176 C C 0.742 175.691 174.990 -0.069 0.000 1.106 176 C CA -0.486 58.491 59.018 -0.068 0.000 1.631 176 C CB -2.285 25.482 27.740 0.045 0.000 1.649 176 C HN 0.929 nan 8.230 nan 0.000 0.456 177 Y N 0.969 121.278 120.300 0.016 0.000 2.333 177 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 177 Y C 2.072 177.980 175.900 0.013 0.000 1.144 177 Y CA 1.136 59.239 58.100 0.006 0.000 1.228 177 Y CB -0.301 38.158 38.460 -0.002 0.000 0.985 177 Y HN 0.539 nan 8.280 nan 0.000 0.542 178 S N 0.967 116.769 115.700 0.170 0.000 2.537 178 S HA 0.023 4.493 4.470 -0.000 0.000 0.286 178 S C -1.604 173.038 174.600 0.069 0.000 1.299 178 S CA -1.222 57.041 58.200 0.105 0.000 1.067 178 S CB 0.812 64.065 63.200 0.088 0.000 0.864 178 S HN 0.023 nan 8.310 nan 0.000 0.494 179 P HA 0.110 nan 4.420 nan 0.000 0.220 179 P C -0.277 177.037 177.300 0.023 0.000 1.154 179 P CA 0.085 63.204 63.100 0.032 0.000 0.830 179 P CB 0.083 31.799 31.700 0.026 0.000 0.803 180 V N 1.510 121.438 119.914 0.024 0.000 2.555 180 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 180 V C 1.369 177.477 176.094 0.023 0.000 1.044 180 V CA 0.785 63.095 62.300 0.017 0.000 1.026 180 V CB 0.724 32.555 31.823 0.014 0.000 0.981 180 V HN 0.089 nan 8.190 nan 0.000 0.480 181 E N 3.609 123.820 120.200 0.020 0.000 2.256 181 E HA 0.264 4.614 4.350 -0.000 0.000 0.198 181 E C 0.212 176.827 176.600 0.025 0.000 0.908 181 E CA 0.169 56.584 56.400 0.025 0.000 0.915 181 E CB 0.595 30.311 29.700 0.027 0.000 0.890 181 E HN 0.565 nan 8.360 nan 0.000 0.484 182 R N 0.599 121.114 120.500 0.024 0.000 2.584 182 R HA 0.424 4.764 4.340 -0.000 0.000 0.276 182 R C -1.315 174.998 176.300 0.021 0.000 1.046 182 R CA -0.550 55.567 56.100 0.028 0.000 0.906 182 R CB 2.015 32.339 30.300 0.040 0.000 1.215 182 R HN -0.050 nan 8.270 nan 0.000 0.449 183 I N 1.544 122.133 120.570 0.031 0.000 2.569 183 I HA 0.742 4.912 4.170 -0.000 0.000 0.296 183 I C -0.291 175.863 176.117 0.062 0.000 1.028 183 I CA -0.744 60.580 61.300 0.039 0.000 1.082 183 I CB 1.830 39.861 38.000 0.051 0.000 1.264 183 I HN 0.808 nan 8.210 nan 0.000 0.429 184 A N 5.644 128.507 122.820 0.071 0.000 2.594 184 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 184 A C -1.808 175.850 177.584 0.125 0.000 1.071 184 A CA -0.493 51.583 52.037 0.065 0.000 0.685 184 A CB 2.075 21.091 19.000 0.025 0.000 1.285 184 A HN 0.722 nan 8.150 nan 0.000 0.405 185 Y N 0.337 120.633 120.300 -0.006 0.000 2.562 185 Y HA 0.814 5.364 4.550 0.000 0.000 0.345 185 Y C -1.103 174.779 175.900 -0.030 0.000 1.045 185 Y CA -1.276 56.809 58.100 -0.025 0.000 1.028 185 Y CB 1.541 39.977 38.460 -0.039 0.000 1.297 185 Y HN 0.544 nan 8.280 nan 0.000 0.463 186 N N 1.601 120.335 118.700 0.057 0.000 2.235 186 N HA 0.362 5.102 4.740 -0.000 0.000 0.293 186 N C -0.305 175.233 175.510 0.046 0.000 1.083 186 N CA -0.617 52.416 53.050 -0.029 0.000 0.801 186 N CB 2.846 41.320 38.487 -0.021 0.000 1.559 186 N HN 0.617 nan 8.380 nan 0.000 0.472 187 V N 0.831 120.738 119.914 -0.012 0.000 2.599 187 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 187 V C 0.145 176.244 176.094 0.007 0.000 1.046 187 V CA 0.634 62.918 62.300 -0.027 0.000 1.065 187 V CB -0.709 31.033 31.823 -0.135 0.000 0.703 187 V HN 0.726 nan 8.190 nan 0.000 0.464 188 E N 0.279 120.489 120.200 0.017 0.000 3.386 188 E HA -0.235 4.115 4.350 -0.000 0.000 0.389 188 E C 0.235 176.850 176.600 0.026 0.000 0.345 188 E CA 0.173 56.586 56.400 0.022 0.000 1.274 188 E CB -0.168 29.543 29.700 0.018 0.000 0.474 188 E HN 0.605 nan 8.360 nan 0.000 0.368 189 A N 2.773 125.611 122.820 0.030 0.000 2.515 189 A HA 0.393 4.713 4.320 -0.000 0.000 0.263 189 A C 0.744 178.343 177.584 0.025 0.000 1.096 189 A CA 0.545 52.600 52.037 0.031 0.000 0.769 189 A CB 0.217 19.235 19.000 0.031 0.000 1.040 189 A HN 0.705 nan 8.150 nan 0.000 0.505 190 A N 2.680 125.514 122.820 0.025 0.000 2.409 190 A HA 0.574 4.894 4.320 -0.000 0.000 0.246 190 A C 0.968 178.563 177.584 0.018 0.000 1.099 190 A CA 0.508 52.556 52.037 0.019 0.000 0.789 190 A CB 0.040 19.050 19.000 0.018 0.000 1.053 190 A HN 1.970 nan 8.150 nan 0.000 0.503 191 R N 0.417 120.926 120.500 0.014 0.000 2.352 191 R HA 0.540 4.880 4.340 -0.000 0.000 0.304 191 R C 0.001 176.307 176.300 0.011 0.000 1.104 191 R CA 0.088 56.196 56.100 0.012 0.000 0.991 191 R CB -0.051 30.256 30.300 0.011 0.000 1.140 191 R HN 1.938 nan 8.270 nan 0.000 0.540 192 V N -2.511 117.409 119.914 0.011 0.000 3.451 192 V HA 0.299 4.419 4.120 -0.000 0.000 0.288 192 V C 1.042 177.142 176.094 0.009 0.000 1.502 192 V CA 0.846 63.152 62.300 0.010 0.000 1.026 192 V CB 0.606 32.435 31.823 0.010 0.000 0.840 192 V HN 0.826 nan 8.190 nan 0.000 0.437 193 E N 0.185 120.391 120.200 0.011 0.000 4.625 193 E HA -0.361 3.989 4.350 -0.000 0.000 0.165 193 E C 1.444 178.050 176.600 0.010 0.000 1.173 193 E CA 2.312 58.718 56.400 0.010 0.000 2.452 193 E CB -1.499 28.206 29.700 0.008 0.000 1.745 193 E HN 0.724 nan 8.360 nan 0.000 0.486 194 Q N 0.316 120.122 119.800 0.010 0.000 1.732 194 Q HA -0.009 4.331 4.340 -0.000 0.000 0.350 194 Q C -0.002 176.006 176.000 0.013 0.000 0.976 194 Q CA 1.170 56.979 55.803 0.010 0.000 0.895 194 Q CB 0.044 28.787 28.738 0.009 0.000 0.934 194 Q HN 0.196 nan 8.270 nan 0.000 0.413 195 R N 1.415 121.924 120.500 0.015 0.000 2.351 195 R HA 0.038 4.378 4.340 -0.000 0.000 0.318 195 R C 0.474 176.787 176.300 0.022 0.000 1.055 195 R CA 0.377 56.489 56.100 0.020 0.000 0.968 195 R CB 0.418 30.733 30.300 0.024 0.000 0.974 195 R HN 0.464 nan 8.270 nan 0.000 0.439 196 T N -1.460 113.107 114.554 0.022 0.000 3.163 196 T HA -0.026 4.324 4.350 -0.000 0.000 0.252 196 T C 0.842 175.560 174.700 0.029 0.000 1.056 196 T CA -0.116 61.997 62.100 0.023 0.000 0.947 196 T CB 0.047 68.926 68.868 0.019 0.000 1.016 196 T HN 0.550 nan 8.240 nan 0.000 0.554 197 D N 1.715 122.135 120.400 0.035 0.000 2.096 197 D HA 0.013 4.653 4.640 -0.000 0.000 0.207 197 D C 0.545 176.874 176.300 0.049 0.000 0.976 197 D CA 0.065 54.091 54.000 0.044 0.000 0.875 197 D CB -0.407 40.424 40.800 0.052 0.000 1.009 197 D HN 0.264 nan 8.370 nan 0.000 0.449 198 L N 0.955 122.210 121.223 0.054 0.000 4.470 198 L HA -0.203 4.137 4.340 -0.000 0.000 0.561 198 L C 0.076 176.975 176.870 0.047 0.000 1.168 198 L CA 0.579 55.452 54.840 0.054 0.000 0.520 198 L CB -0.184 41.899 42.059 0.040 0.000 0.535 198 L HN 0.431 nan 8.230 nan 0.000 1.102 199 D N 1.516 121.946 120.400 0.050 0.000 2.525 199 D HA 0.590 5.230 4.640 -0.000 0.000 0.249 199 D C -0.543 175.771 176.300 0.024 0.000 1.072 199 D CA -0.527 53.497 54.000 0.040 0.000 1.067 199 D CB 1.623 42.453 40.800 0.050 0.000 1.282 199 D HN 0.460 nan 8.370 nan 0.000 0.587 200 K N 0.044 120.455 120.400 0.017 0.000 2.565 200 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 200 K C -1.361 175.243 176.600 0.007 0.000 0.958 200 K CA -0.890 55.402 56.287 0.008 0.000 0.806 200 K CB 1.709 34.215 32.500 0.009 0.000 1.194 200 K HN 0.160 nan 8.250 nan 0.000 0.434 201 L N 3.486 124.707 121.223 -0.003 0.000 2.281 201 L HA 0.275 4.615 4.340 -0.000 0.000 0.285 201 L C -1.111 175.768 176.870 0.016 0.000 1.074 201 L CA -0.200 54.640 54.840 0.000 0.000 0.817 201 L CB 1.389 43.422 42.059 -0.042 0.000 1.168 201 L HN 0.573 nan 8.230 nan 0.000 0.434 202 V N 7.502 127.443 119.914 0.046 0.000 2.318 202 V HA 0.345 4.465 4.120 -0.000 0.000 0.271 202 V C 0.327 176.462 176.094 0.068 0.000 1.030 202 V CA -0.363 61.962 62.300 0.042 0.000 0.844 202 V CB 0.672 32.517 31.823 0.037 0.000 1.015 202 V HN 0.579 nan 8.190 nan 0.000 0.460 203 I N 4.120 124.714 120.570 0.039 0.000 2.304 203 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 203 I C 0.504 176.620 176.117 -0.002 0.000 1.018 203 I CA -0.126 61.199 61.300 0.042 0.000 1.260 203 I CB 1.059 39.064 38.000 0.008 0.000 1.390 203 I HN 0.600 nan 8.210 nan 0.000 0.475 204 E N 7.483 127.681 120.200 -0.003 0.000 2.130 204 E HA 0.391 4.741 4.350 -0.000 0.000 0.284 204 E C -0.955 175.559 176.600 -0.144 0.000 1.018 204 E CA -0.472 55.876 56.400 -0.088 0.000 0.817 204 E CB 1.084 30.770 29.700 -0.022 0.000 1.078 204 E HN 0.524 nan 8.360 nan 0.000 0.396 205 M N 3.471 122.919 119.600 -0.253 0.000 2.436 205 M HA 0.244 4.724 4.480 -0.000 0.000 0.331 205 M C -0.832 175.301 176.300 -0.277 0.000 1.135 205 M CA -0.377 54.807 55.300 -0.194 0.000 0.987 205 M CB 1.749 34.275 32.600 -0.122 0.000 1.687 205 M HN 0.409 nan 8.290 nan 0.000 0.445 206 E N 2.448 122.583 120.200 -0.108 0.000 2.518 206 E HA 0.242 4.591 4.350 -0.000 0.000 0.240 206 E C -1.313 175.289 176.600 0.003 0.000 0.996 206 E CA -0.175 56.217 56.400 -0.015 0.000 0.768 206 E CB 1.403 31.149 29.700 0.076 0.000 1.329 206 E HN 0.676 nan 8.360 nan 0.000 0.408 207 T N 1.257 115.811 114.554 -0.001 0.000 2.852 207 T HA 0.166 4.516 4.350 -0.000 0.000 0.281 207 T C 0.974 175.682 174.700 0.013 0.000 0.993 207 T CA -0.312 61.790 62.100 0.005 0.000 0.933 207 T CB 0.662 69.528 68.868 -0.003 0.000 1.187 207 T HN 0.583 nan 8.240 nan 0.000 0.559 208 N N -0.362 118.343 118.700 0.008 0.000 2.235 208 N HA 0.248 4.988 4.740 -0.000 0.000 0.209 208 N C 1.217 176.723 175.510 -0.006 0.000 1.122 208 N CA 0.789 53.839 53.050 0.000 0.000 0.845 208 N CB -0.031 38.454 38.487 -0.004 0.000 1.004 208 N HN 0.983 nan 8.380 nan 0.000 0.499 209 G N 0.243 109.044 108.800 0.001 0.000 2.320 209 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.242 209 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.242 209 G C 1.097 175.997 174.900 -0.000 0.000 1.033 209 G CA 0.904 46.004 45.100 0.001 0.000 0.620 209 G HN 0.660 nan 8.290 nan 0.000 0.517 210 T N -1.413 113.140 114.554 -0.001 0.000 3.098 210 T HA 0.471 4.821 4.350 -0.000 0.000 0.266 210 T C 0.945 175.648 174.700 0.005 0.000 1.145 210 T CA 1.256 63.357 62.100 0.003 0.000 1.092 210 T CB 0.433 69.305 68.868 0.007 0.000 0.908 210 T HN 0.979 nan 8.240 nan 0.000 0.526 211 I N 0.890 121.463 120.570 0.004 0.000 2.619 211 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 211 I C -1.435 174.681 176.117 -0.001 0.000 1.100 211 I CA -1.101 60.200 61.300 0.002 0.000 1.043 211 I CB 2.069 40.071 38.000 0.004 0.000 1.239 211 I HN -0.053 nan 8.210 nan 0.000 0.420 212 D N 8.792 129.191 120.400 -0.002 0.000 2.304 212 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 212 D C -1.657 174.638 176.300 -0.009 0.000 1.089 212 D CA -1.255 52.743 54.000 -0.004 0.000 0.910 212 D CB 1.411 42.209 40.800 -0.003 0.000 1.199 212 D HN 0.344 nan 8.370 nan 0.000 0.426 213 P HA -0.226 nan 4.420 nan 0.000 0.213 213 P C 1.240 178.530 177.300 -0.017 0.000 1.170 213 P CA 1.350 64.439 63.100 -0.020 0.000 0.902 213 P CB 0.409 32.094 31.700 -0.024 0.000 0.789 214 E N 0.670 120.862 120.200 -0.014 0.000 2.118 214 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 214 E C 2.139 178.731 176.600 -0.012 0.000 0.992 214 E CA 1.525 57.917 56.400 -0.013 0.000 0.804 214 E CB -0.261 29.433 29.700 -0.011 0.000 0.741 214 E HN 0.436 nan 8.360 nan 0.000 0.458 215 E N -0.224 119.970 120.200 -0.010 0.000 2.285 215 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 215 E C 1.876 178.471 176.600 -0.010 0.000 0.997 215 E CA 0.759 57.153 56.400 -0.009 0.000 0.845 215 E CB -0.043 29.653 29.700 -0.007 0.000 0.782 215 E HN 0.280 nan 8.360 nan 0.000 0.491 216 A N 1.464 124.278 122.820 -0.010 0.000 1.929 216 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 216 A C 2.171 179.747 177.584 -0.013 0.000 1.176 216 A CA 0.809 52.840 52.037 -0.010 0.000 0.628 216 A CB -0.240 18.753 19.000 -0.011 0.000 0.816 216 A HN 0.246 nan 8.150 nan 0.000 0.444 217 I N -0.078 120.483 120.570 -0.016 0.000 2.233 217 I HA -0.114 4.056 4.170 -0.000 0.000 0.243 217 I C 2.287 178.393 176.117 -0.018 0.000 1.093 217 I CA 1.195 62.483 61.300 -0.019 0.000 1.380 217 I CB -1.254 36.732 38.000 -0.022 0.000 1.067 217 I HN 0.331 nan 8.210 nan 0.000 0.413 218 R N 0.174 120.664 120.500 -0.016 0.000 2.328 218 R HA -0.132 4.208 4.340 -0.000 0.000 0.207 218 R C 2.057 178.349 176.300 -0.013 0.000 1.056 218 R CA 0.497 56.588 56.100 -0.015 0.000 1.016 218 R CB -0.129 30.163 30.300 -0.014 0.000 0.872 218 R HN 0.159 nan 8.270 nan 0.000 0.471 219 R N 0.562 121.055 120.500 -0.012 0.000 2.206 219 R HA 0.178 4.518 4.340 -0.000 0.000 0.198 219 R C 1.766 178.059 176.300 -0.010 0.000 0.986 219 R CA 1.023 57.117 56.100 -0.011 0.000 1.029 219 R CB -0.133 30.161 30.300 -0.009 0.000 0.966 219 R HN 0.113 nan 8.270 nan 0.000 0.487 220 A N 0.548 123.361 122.820 -0.011 0.000 1.872 220 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 220 A C 2.309 179.886 177.584 -0.012 0.000 1.187 220 A CA 1.476 53.506 52.037 -0.011 0.000 0.614 220 A CB -1.049 17.942 19.000 -0.015 0.000 0.826 220 A HN 0.393 nan 8.150 nan 0.000 0.442 221 A N -0.877 121.934 122.820 -0.015 0.000 1.908 221 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 221 A C 2.286 179.865 177.584 -0.010 0.000 1.181 221 A CA 2.385 54.414 52.037 -0.014 0.000 0.627 221 A CB -1.350 17.639 19.000 -0.018 0.000 0.818 221 A HN 0.423 nan 8.150 nan 0.000 0.445 222 T N 0.144 114.691 114.554 -0.011 0.000 2.833 222 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 222 T C 1.722 176.416 174.700 -0.009 0.000 1.054 222 T CA 1.419 63.513 62.100 -0.011 0.000 1.135 222 T CB -0.364 68.497 68.868 -0.012 0.000 0.869 222 T HN 0.443 nan 8.240 nan 0.000 0.466 223 I N 0.226 120.792 120.570 -0.008 0.000 2.353 223 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 223 I C 2.195 178.312 176.117 0.001 0.000 1.119 223 I CA 0.560 61.857 61.300 -0.005 0.000 1.417 223 I CB -0.235 37.763 38.000 -0.004 0.000 1.078 223 I HN 0.173 nan 8.210 nan 0.000 0.421 224 L N 1.326 122.551 121.223 0.003 0.000 1.961 224 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 224 L C 2.651 179.532 176.870 0.019 0.000 1.072 224 L CA 2.300 57.148 54.840 0.013 0.000 0.749 224 L CB -0.971 41.093 42.059 0.008 0.000 0.889 224 L HN 0.190 nan 8.230 nan 0.000 0.432 225 A N -0.997 121.829 122.820 0.011 0.000 1.948 225 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 225 A C 2.136 179.719 177.584 -0.003 0.000 1.177 225 A CA 2.066 54.109 52.037 0.010 0.000 0.636 225 A CB -0.708 18.293 19.000 0.001 0.000 0.815 225 A HN 0.663 nan 8.150 nan 0.000 0.449 226 E N -0.822 119.371 120.200 -0.012 0.000 2.358 226 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 226 E C 1.993 178.567 176.600 -0.042 0.000 1.010 226 E CA 0.514 56.896 56.400 -0.030 0.000 0.856 226 E CB -0.041 29.642 29.700 -0.028 0.000 0.795 226 E HN 0.584 nan 8.360 nan 0.000 0.504 227 Q N 0.089 119.880 119.800 -0.015 0.000 2.172 227 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 227 Q C 2.008 177.993 176.000 -0.026 0.000 0.964 227 Q CA 0.775 56.575 55.803 -0.004 0.000 0.855 227 Q CB 0.160 28.924 28.738 0.045 0.000 0.918 227 Q HN 0.374 nan 8.270 nan 0.000 0.444 228 L N 0.462 121.691 121.223 0.010 0.000 2.599 228 L HA 0.019 4.359 4.340 -0.000 0.000 0.230 228 L C 1.703 178.474 176.870 -0.166 0.000 1.141 228 L CA 0.080 54.950 54.840 0.050 0.000 0.877 228 L CB -0.225 41.929 42.059 0.159 0.000 1.009 228 L HN 0.117 nan 8.230 nan 0.000 0.447 229 E N 1.388 121.466 120.200 -0.204 0.000 2.171 229 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 229 E C 2.125 178.548 176.600 -0.295 0.000 0.997 229 E CA 1.272 57.555 56.400 -0.194 0.000 0.810 229 E CB -0.041 29.576 29.700 -0.139 0.000 0.738 229 E HN 0.566 nan 8.360 nan 0.000 0.467 230 A N 0.025 122.482 122.820 -0.604 0.000 2.238 230 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 230 A C 0.775 178.054 177.584 -0.507 0.000 1.177 230 A CA 0.398 52.069 52.037 -0.610 0.000 0.804 230 A CB -0.075 18.499 19.000 -0.710 0.000 0.823 230 A HN 0.179 nan 8.150 nan 0.000 0.482 231 F N -2.482 117.472 119.950 0.007 0.000 2.775 231 F HA 0.344 4.871 4.527 -0.000 0.000 0.313 231 F C 0.936 176.744 175.800 0.012 0.000 1.121 231 F CA -0.336 57.670 58.000 0.010 0.000 1.206 231 F CB -0.054 38.953 39.000 0.010 0.000 1.052 231 F HN -0.029 nan 8.300 nan 0.000 0.524 232 V N -0.895 119.071 119.914 0.087 0.000 3.914 232 V HA 0.224 4.344 4.120 -0.000 0.000 0.187 232 V C 1.003 177.119 176.094 0.036 0.000 1.258 232 V CA 1.039 63.382 62.300 0.072 0.000 1.298 232 V CB 0.930 32.788 31.823 0.058 0.000 1.453 232 V HN 0.298 nan 8.190 nan 0.000 0.553 233 D N -0.703 119.701 120.400 0.007 0.000 1.671 233 D HA -0.012 4.628 4.640 -0.000 0.000 0.578 233 D C -0.390 175.901 176.300 -0.016 0.000 1.050 233 D CA 0.065 54.065 54.000 0.001 0.000 1.185 233 D CB -0.164 40.641 40.800 0.008 0.000 2.086 233 D HN 0.221 nan 8.370 nan 0.000 0.429 234 L N 3.610 124.820 121.223 -0.021 0.000 2.654 234 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 234 L C 0.951 177.793 176.870 -0.046 0.000 1.169 234 L CA 0.521 55.344 54.840 -0.029 0.000 0.947 234 L CB -0.864 41.178 42.059 -0.029 0.000 1.232 234 L HN 0.336 nan 8.230 nan 0.000 0.486 235 R N 0.000 120.476 120.500 -0.039 0.000 2.786 235 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 235 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 235 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535