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 1k2d_1_B DATA FIRST_RESID 5 DATA SEQUENCE RHFVVQFQPF cYFTNGTQRI RYVTRYIYNR EEYLRFDSDV GEYRAVTELG DATA SEQUENCE RPDAEYYNKQ XXYLERTRAE LDTVcRYNYE TEVPTSLRRL EQPNVVISLS DATA SEQUENCE RTEALNHHNT LVcSVTDFYP AKIKVRWFRN GQEETVGVSS TQLIRNGDWT DATA SEQUENCE FQVLVMLEMT PRRGEVYTcH VEHPSLKSPI TVEWRA 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.661 176.300 -1.065 0.000 0.893 5 R CA 0.000 55.658 56.100 -0.737 0.000 0.921 5 R CB 0.000 29.812 30.300 -0.814 0.000 0.687 6 H N 0.474 119.096 119.070 -0.746 0.000 2.469 6 H HA 0.525 5.083 4.556 0.003 0.000 0.342 6 H C -0.992 173.820 175.328 -0.861 0.000 1.115 6 H CA -0.074 55.610 56.048 -0.607 0.000 1.204 6 H CB 1.243 30.836 29.762 -0.283 0.000 1.492 6 H HN -0.015 nan 8.280 nan 0.000 0.499 7 F N 0.468 120.473 119.950 0.092 0.000 2.578 7 F HA 0.511 5.036 4.527 -0.004 0.000 0.311 7 F C -0.241 175.553 175.800 -0.010 0.000 1.094 7 F CA -0.863 57.141 58.000 0.007 0.000 0.923 7 F CB 1.840 40.891 39.000 0.085 0.000 1.230 7 F HN 0.168 nan 8.300 nan 0.000 0.450 8 V N 1.312 121.254 119.914 0.046 0.000 3.159 8 V HA 0.859 4.979 4.120 0.000 0.000 0.308 8 V C -0.910 175.216 176.094 0.054 0.000 1.190 8 V CA -1.153 61.178 62.300 0.051 0.000 1.037 8 V CB 2.099 33.930 31.823 0.013 0.000 1.060 8 V HN 0.686 nan 8.190 nan 0.000 0.437 9 V N -0.139 119.866 119.914 0.151 0.000 3.001 9 V HA 0.804 4.924 4.120 0.000 0.000 0.314 9 V C -1.034 175.171 176.094 0.185 0.000 1.099 9 V CA -0.633 61.811 62.300 0.241 0.000 0.989 9 V CB 1.877 33.873 31.823 0.288 0.000 1.040 9 V HN 0.963 nan 8.190 nan 0.000 0.434 10 Q N 1.787 121.715 119.800 0.214 0.000 2.315 10 Q HA 0.556 4.896 4.340 0.000 0.000 0.273 10 Q C -2.058 174.045 176.000 0.171 0.000 1.053 10 Q CA -0.437 55.459 55.803 0.156 0.000 0.817 10 Q CB 3.279 32.086 28.738 0.115 0.000 1.326 10 Q HN 0.821 nan 8.270 nan 0.000 0.423 11 F N 2.639 122.549 119.950 -0.067 0.000 2.430 11 F HA 0.324 4.851 4.527 -0.000 0.000 0.362 11 F C -0.959 174.751 175.800 -0.150 0.000 1.103 11 F CA -0.329 57.552 58.000 -0.199 0.000 1.045 11 F CB 1.082 39.935 39.000 -0.246 0.000 1.276 11 F HN 0.392 nan 8.300 nan 0.000 0.444 12 Q N 8.287 127.762 119.800 -0.542 0.000 2.431 12 Q HA 0.337 4.677 4.340 0.000 0.000 0.249 12 Q C -2.571 173.000 176.000 -0.715 0.000 1.025 12 Q CA -2.050 53.408 55.803 -0.574 0.000 0.835 12 Q CB 1.785 30.464 28.738 -0.098 0.000 1.207 12 Q HN 0.375 nan 8.270 nan 0.000 0.490 13 P HA 0.267 nan 4.420 nan 0.000 0.293 13 P C -1.152 175.800 177.300 -0.580 0.000 1.300 13 P CA -0.319 62.463 63.100 -0.531 0.000 0.792 13 P CB 0.579 32.006 31.700 -0.455 0.000 0.925 14 F N 2.033 121.967 119.950 -0.027 0.000 2.507 14 F HA 0.291 4.818 4.527 -0.000 0.000 0.328 14 F C 0.155 175.854 175.800 -0.168 0.000 1.136 14 F CA -0.663 57.234 58.000 -0.173 0.000 0.930 14 F CB 1.335 40.199 39.000 -0.228 0.000 1.166 14 F HN 0.202 nan 8.300 nan 0.000 0.436 15 c N 3.770 122.244 118.600 -0.211 0.000 2.203 15 c HA 0.380 4.950 4.570 0.000 0.000 0.325 15 c C -0.435 173.164 174.090 -0.819 0.000 1.156 15 c CA -1.011 55.046 56.329 -0.453 0.000 1.597 15 c CB -1.375 40.865 42.510 -0.449 0.000 2.148 15 c HN 0.595 nan 8.230 nan 0.000 0.472 16 Y N 2.798 122.819 120.300 -0.464 0.000 2.404 16 Y HA 0.458 5.008 4.550 0.000 0.000 0.344 16 Y C 0.317 175.946 175.900 -0.451 0.000 0.995 16 Y CA 0.030 57.933 58.100 -0.330 0.000 1.201 16 Y CB 0.197 38.590 38.460 -0.111 0.000 1.151 16 Y HN 0.539 nan 8.280 nan 0.000 0.517 17 F N 0.945 121.024 119.950 0.214 0.000 2.432 17 F HA 0.662 5.190 4.527 0.001 0.000 0.329 17 F C 0.171 176.038 175.800 0.111 0.000 1.076 17 F CA -0.857 57.217 58.000 0.123 0.000 1.018 17 F CB 1.856 40.943 39.000 0.145 0.000 1.201 17 F HN 0.162 nan 8.300 nan 0.000 0.489 18 T N 2.550 117.241 114.554 0.229 0.000 3.143 18 T HA 0.250 4.600 4.350 0.000 0.000 0.312 18 T C -0.955 173.797 174.700 0.088 0.000 0.986 18 T CA -1.047 61.136 62.100 0.139 0.000 1.024 18 T CB 0.678 69.600 68.868 0.090 0.000 1.030 18 T HN 0.657 nan 8.240 nan 0.000 0.448 19 N N 2.925 121.672 118.700 0.080 0.000 2.648 19 N HA -0.207 4.533 4.740 0.000 0.000 0.265 19 N C 0.783 176.299 175.510 0.010 0.000 1.100 19 N CA 1.342 54.419 53.050 0.046 0.000 0.715 19 N CB -0.879 37.626 38.487 0.031 0.000 0.881 19 N HN 1.397 nan 8.380 nan 0.000 0.548 20 G N 0.713 109.513 108.800 0.000 0.000 2.566 20 G HA2 -0.378 3.582 3.960 0.000 0.000 0.280 20 G HA3 -0.378 3.582 3.960 0.000 0.000 0.280 20 G C 0.370 175.039 174.900 -0.384 0.000 1.225 20 G CA 0.725 45.718 45.100 -0.179 0.000 0.966 20 G HN 0.988 nan 8.290 nan 0.000 0.560 21 T N -1.526 112.786 114.554 -0.404 0.000 3.419 21 T HA 0.554 4.904 4.350 0.000 0.000 0.228 21 T C 1.138 175.799 174.700 -0.064 0.000 0.939 21 T CA 0.899 62.848 62.100 -0.252 0.000 0.992 21 T CB 0.791 69.517 68.868 -0.236 0.000 1.186 21 T HN 0.641 nan 8.240 nan 0.000 0.612 22 Q N 1.164 120.947 119.800 -0.029 0.000 2.225 22 Q HA 0.221 4.562 4.340 0.000 0.000 0.193 22 Q C 1.468 177.482 176.000 0.024 0.000 0.990 22 Q CA 0.066 55.871 55.803 0.003 0.000 0.841 22 Q CB 0.321 29.062 28.738 0.005 0.000 0.941 22 Q HN 0.393 nan 8.270 nan 0.000 0.516 23 R N 1.828 122.348 120.500 0.034 0.000 4.071 23 R HA 0.254 4.594 4.340 0.000 0.000 0.220 23 R C -0.859 175.468 176.300 0.045 0.000 1.614 23 R CA -0.129 55.992 56.100 0.035 0.000 1.505 23 R CB -0.549 29.768 30.300 0.028 0.000 1.384 23 R HN 0.189 nan 8.270 nan 0.000 0.758 24 I N 2.714 123.313 120.570 0.048 0.000 2.471 24 I HA 0.138 4.309 4.170 0.000 0.000 0.286 24 I C 0.576 176.715 176.117 0.036 0.000 1.079 24 I CA -0.000 61.315 61.300 0.025 0.000 1.398 24 I CB 0.924 38.958 38.000 0.056 0.000 1.403 24 I HN 0.297 nan 8.210 nan 0.000 0.530 25 R N 7.526 128.046 120.500 0.034 0.000 2.407 25 R HA 0.235 4.575 4.340 0.000 0.000 0.298 25 R C -1.243 175.190 176.300 0.222 0.000 1.166 25 R CA -0.561 55.597 56.100 0.096 0.000 1.006 25 R CB 0.746 31.066 30.300 0.033 0.000 1.145 25 R HN 0.658 nan 8.270 nan 0.000 0.538 26 Y N 5.146 125.499 120.300 0.089 0.000 2.393 26 Y HA 0.308 4.858 4.550 0.001 0.000 0.338 26 Y C -0.893 175.150 175.900 0.239 0.000 1.029 26 Y CA -0.591 57.600 58.100 0.152 0.000 1.239 26 Y CB 0.847 39.412 38.460 0.175 0.000 1.170 26 Y HN 0.211 nan 8.280 nan 0.000 0.515 27 V N 4.608 124.890 119.914 0.613 0.000 3.074 27 V HA 0.514 4.634 4.120 0.000 0.000 0.314 27 V C -0.622 175.708 176.094 0.393 0.000 1.117 27 V CA -0.694 61.824 62.300 0.364 0.000 1.014 27 V CB 2.488 34.510 31.823 0.332 0.000 1.057 27 V HN 0.774 nan 8.190 nan 0.000 0.438 28 T N 2.568 117.315 114.554 0.322 0.000 3.578 28 T HA 0.373 4.724 4.350 0.000 0.000 0.329 28 T C -0.637 174.304 174.700 0.401 0.000 0.913 28 T CA -0.596 61.699 62.100 0.325 0.000 1.029 28 T CB 0.692 69.799 68.868 0.398 0.000 1.045 28 T HN 0.585 nan 8.240 nan 0.000 0.460 29 R N 1.898 122.548 120.500 0.251 0.000 2.500 29 R HA 0.613 4.953 4.340 0.000 0.000 0.277 29 R C -1.173 175.246 176.300 0.199 0.000 1.026 29 R CA -0.774 55.486 56.100 0.267 0.000 1.058 29 R CB 1.142 31.569 30.300 0.212 0.000 1.078 29 R HN 0.470 nan 8.270 nan 0.000 0.509 30 Y N 1.502 121.830 120.300 0.045 0.000 2.326 30 Y HA 0.389 4.939 4.550 -0.000 0.000 0.329 30 Y C -0.489 175.244 175.900 -0.278 0.000 0.973 30 Y CA -0.741 57.296 58.100 -0.104 0.000 1.162 30 Y CB 1.199 39.432 38.460 -0.377 0.000 1.147 30 Y HN 0.343 nan 8.280 nan 0.000 0.456 31 I N 3.386 124.084 120.570 0.213 0.000 2.740 31 I HA 0.370 4.540 4.170 0.000 0.000 0.303 31 I C -1.294 175.200 176.117 0.628 0.000 1.044 31 I CA -1.243 60.292 61.300 0.393 0.000 1.064 31 I CB 1.795 39.937 38.000 0.236 0.000 1.249 31 I HN 0.424 nan 8.210 nan 0.000 0.433 32 Y N 5.897 126.454 120.300 0.428 0.000 2.329 32 Y HA 0.447 4.996 4.550 -0.002 0.000 0.328 32 Y C 0.396 176.413 175.900 0.196 0.000 0.992 32 Y CA -0.636 57.625 58.100 0.268 0.000 1.151 32 Y CB 0.529 39.061 38.460 0.120 0.000 1.150 32 Y HN 0.748 nan 8.280 nan 0.000 0.450 33 N N 2.903 121.373 118.700 -0.382 0.000 1.347 33 N HA -0.346 4.394 4.740 0.000 0.000 0.148 33 N C 0.004 175.486 175.510 -0.045 0.000 0.780 33 N CA 1.537 54.421 53.050 -0.277 0.000 1.015 33 N CB -0.619 37.648 38.487 -0.366 0.000 1.262 33 N HN 0.794 nan 8.380 nan 0.000 0.496 34 R N 2.430 122.929 120.500 -0.003 0.000 3.135 34 R HA 0.291 4.631 4.340 0.000 0.000 0.343 34 R C -0.853 175.505 176.300 0.096 0.000 1.227 34 R CA 0.047 56.178 56.100 0.051 0.000 1.227 34 R CB 0.103 30.422 30.300 0.032 0.000 1.436 34 R HN 0.417 nan 8.270 nan 0.000 0.595 35 E N 1.171 121.465 120.200 0.157 0.000 2.287 35 E HA 0.080 4.430 4.350 0.000 0.000 0.274 35 E C -1.278 175.497 176.600 0.291 0.000 0.896 35 E CA -0.690 55.831 56.400 0.201 0.000 0.788 35 E CB 1.175 31.003 29.700 0.214 0.000 1.244 35 E HN 0.429 nan 8.360 nan 0.000 0.408 36 E N 3.475 123.811 120.200 0.226 0.000 2.366 36 E HA 0.148 4.498 4.350 0.000 0.000 0.266 36 E C -0.081 176.683 176.600 0.273 0.000 1.051 36 E CA -0.239 56.289 56.400 0.213 0.000 0.884 36 E CB 0.511 30.288 29.700 0.128 0.000 1.006 36 E HN 0.709 nan 8.360 nan 0.000 0.417 37 Y N 0.588 121.000 120.300 0.186 0.000 2.563 37 Y HA 0.430 4.983 4.550 0.005 0.000 0.273 37 Y C -0.761 175.205 175.900 0.110 0.000 1.034 37 Y CA -0.841 57.338 58.100 0.131 0.000 1.217 37 Y CB 0.685 39.212 38.460 0.112 0.000 1.380 37 Y HN 0.416 nan 8.280 nan 0.000 0.568 38 L N 1.632 122.690 121.223 -0.276 0.000 2.424 38 L HA 0.748 5.088 4.340 0.000 0.000 0.258 38 L C -1.181 175.750 176.870 0.102 0.000 0.995 38 L CA -1.212 53.548 54.840 -0.132 0.000 0.821 38 L CB 2.461 44.277 42.059 -0.405 0.000 1.383 38 L HN 0.277 nan 8.230 nan 0.000 0.410 39 R N 2.970 123.600 120.500 0.217 0.000 2.594 39 R HA 0.407 4.747 4.340 0.000 0.000 0.265 39 R C -2.284 174.151 176.300 0.225 0.000 1.070 39 R CA -0.590 55.680 56.100 0.284 0.000 0.909 39 R CB 1.384 31.770 30.300 0.143 0.000 1.243 39 R HN 0.578 nan 8.270 nan 0.000 0.455 40 F N 4.074 124.011 119.950 -0.022 0.000 2.347 40 F HA 0.365 4.892 4.527 -0.000 0.000 0.366 40 F C -1.002 174.654 175.800 -0.240 0.000 1.107 40 F CA -0.552 57.196 58.000 -0.420 0.000 1.058 40 F CB 1.164 39.736 39.000 -0.715 0.000 1.236 40 F HN 0.420 nan 8.300 nan 0.000 0.456 41 D N 3.786 123.813 120.400 -0.622 0.000 2.381 41 D HA 0.113 4.754 4.640 0.000 0.000 0.235 41 D C 0.932 176.912 176.300 -0.534 0.000 1.068 41 D CA 0.017 53.785 54.000 -0.387 0.000 0.832 41 D CB 2.107 42.776 40.800 -0.218 0.000 1.101 41 D HN 0.576 nan 8.370 nan 0.000 0.515 42 S N 3.279 118.808 115.700 -0.286 0.000 2.407 42 S HA -0.243 4.227 4.470 0.000 0.000 0.235 42 S C 1.165 175.677 174.600 -0.147 0.000 1.036 42 S CA 1.698 59.817 58.200 -0.136 0.000 1.013 42 S CB -0.012 63.257 63.200 0.114 0.000 0.820 42 S HN 0.505 nan 8.310 nan 0.000 0.476 43 D N -0.057 120.260 120.400 -0.138 0.000 2.178 43 D HA 0.002 4.643 4.640 0.000 0.000 0.202 43 D C 1.655 177.872 176.300 -0.138 0.000 0.974 43 D CA 1.012 54.944 54.000 -0.113 0.000 0.841 43 D CB -0.017 40.722 40.800 -0.102 0.000 0.953 43 D HN 0.375 nan 8.370 nan 0.000 0.478 44 V N -0.879 118.912 119.914 -0.205 0.000 3.660 44 V HA 0.220 4.340 4.120 0.000 0.000 0.276 44 V C 1.661 177.605 176.094 -0.250 0.000 1.317 44 V CA 0.572 62.755 62.300 -0.195 0.000 1.097 44 V CB 0.065 31.774 31.823 -0.189 0.000 0.863 44 V HN 0.300 nan 8.190 nan 0.000 0.438 45 G N 1.483 110.067 108.800 -0.359 0.000 2.269 45 G HA2 -0.322 3.639 3.960 0.000 0.000 0.277 45 G HA3 -0.322 3.639 3.960 0.000 0.000 0.277 45 G C 0.109 174.755 174.900 -0.424 0.000 1.008 45 G CA 1.327 46.198 45.100 -0.382 0.000 0.774 45 G HN 0.679 nan 8.290 nan 0.000 0.511 46 E N -1.747 118.120 120.200 -0.556 0.000 2.401 46 E HA 0.520 4.870 4.350 0.000 0.000 0.280 46 E C -0.832 175.588 176.600 -0.301 0.000 1.039 46 E CA -1.109 55.106 56.400 -0.308 0.000 0.814 46 E CB 0.812 30.458 29.700 -0.089 0.000 1.275 46 E HN 0.076 nan 8.360 nan 0.000 0.448 47 Y N 1.379 121.686 120.300 0.012 0.000 2.379 47 Y HA 0.383 4.934 4.550 0.001 0.000 0.337 47 Y C 0.692 176.587 175.900 -0.008 0.000 1.238 47 Y CA 0.323 58.453 58.100 0.051 0.000 1.405 47 Y CB 0.786 39.328 38.460 0.136 0.000 1.310 47 Y HN 0.237 nan 8.280 nan 0.000 0.569 48 R N 0.791 121.387 120.500 0.159 0.000 2.680 48 R HA 0.662 5.003 4.340 0.000 0.000 0.269 48 R C -1.455 174.886 176.300 0.069 0.000 1.026 48 R CA -1.174 54.971 56.100 0.075 0.000 0.889 48 R CB 1.938 32.252 30.300 0.023 0.000 1.241 48 R HN 0.693 nan 8.270 nan 0.000 0.463 49 A N 1.509 124.359 122.820 0.049 0.000 2.301 49 A HA 0.434 4.755 4.320 0.000 0.000 0.298 49 A C 0.828 178.449 177.584 0.062 0.000 1.185 49 A CA -0.496 51.574 52.037 0.056 0.000 0.830 49 A CB 0.861 19.891 19.000 0.049 0.000 1.112 49 A HN 0.445 nan 8.150 nan 0.000 0.508 50 V N 1.771 121.735 119.914 0.084 0.000 2.825 50 V HA 0.083 4.203 4.120 0.000 0.000 0.246 50 V C 1.249 177.397 176.094 0.090 0.000 1.068 50 V CA 1.861 64.209 62.300 0.079 0.000 1.088 50 V CB -0.602 31.274 31.823 0.087 0.000 0.733 50 V HN 1.053 nan 8.190 nan 0.000 0.468 51 T N -3.969 110.659 114.554 0.122 0.000 2.841 51 T HA 0.352 4.702 4.350 0.000 0.000 0.296 51 T C 0.667 175.421 174.700 0.091 0.000 1.166 51 T CA -0.067 62.097 62.100 0.108 0.000 1.007 51 T CB 2.417 71.367 68.868 0.136 0.000 1.253 51 T HN 0.107 nan 8.240 nan 0.000 0.511 52 E N -0.019 120.213 120.200 0.054 0.000 2.108 52 E HA -0.179 4.171 4.350 0.000 0.000 0.203 52 E C 1.738 178.340 176.600 0.004 0.000 1.022 52 E CA 1.591 58.004 56.400 0.022 0.000 0.823 52 E CB -0.372 29.330 29.700 0.004 0.000 0.744 52 E HN 0.653 nan 8.360 nan 0.000 0.456 53 L N -0.231 120.984 121.223 -0.012 0.000 2.450 53 L HA -0.161 4.179 4.340 0.000 0.000 0.225 53 L C 2.262 179.101 176.870 -0.051 0.000 1.145 53 L CA 0.962 55.726 54.840 -0.127 0.000 0.801 53 L CB -0.320 41.569 42.059 -0.283 0.000 0.924 53 L HN 0.308 nan 8.230 nan 0.000 0.447 54 G N -1.111 107.763 108.800 0.122 0.000 2.719 54 G HA2 -0.108 3.852 3.960 0.000 0.000 0.211 54 G HA3 -0.108 3.852 3.960 0.000 0.000 0.211 54 G C 1.610 176.534 174.900 0.039 0.000 1.140 54 G CA -0.025 45.184 45.100 0.181 0.000 0.790 54 G HN 0.195 nan 8.290 nan 0.000 0.529 55 R N 1.123 121.633 120.500 0.017 0.000 2.112 55 R HA -0.126 4.214 4.340 0.000 0.000 0.242 55 R C -0.397 175.887 176.300 -0.027 0.000 1.137 55 R CA 1.890 57.986 56.100 -0.005 0.000 0.944 55 R CB -0.997 29.298 30.300 -0.008 0.000 0.857 55 R HN 0.244 nan 8.270 nan 0.000 0.435 56 P HA -0.097 nan 4.420 nan 0.000 0.227 56 P C -0.151 177.109 177.300 -0.067 0.000 1.145 56 P CA 1.269 64.332 63.100 -0.060 0.000 0.769 56 P CB 0.062 31.713 31.700 -0.081 0.000 0.769 57 D N -2.318 118.030 120.400 -0.087 0.000 2.469 57 D HA 0.149 4.790 4.640 0.000 0.000 0.240 57 D C 1.793 177.975 176.300 -0.196 0.000 1.087 57 D CA 0.414 54.315 54.000 -0.164 0.000 0.876 57 D CB -0.231 40.342 40.800 -0.378 0.000 1.160 57 D HN -0.083 nan 8.370 nan 0.000 0.497 58 A N 2.094 124.833 122.820 -0.134 0.000 2.067 58 A HA -0.337 3.983 4.320 0.000 0.000 0.218 58 A C 1.981 179.555 177.584 -0.018 0.000 1.395 58 A CA 2.378 54.371 52.037 -0.073 0.000 0.821 58 A CB -1.118 17.878 19.000 -0.008 0.000 0.822 58 A HN 0.296 nan 8.150 nan 0.000 0.502 59 E N -2.012 118.204 120.200 0.027 0.000 2.169 59 E HA -0.299 4.052 4.350 0.000 0.000 0.202 59 E C 1.844 178.489 176.600 0.075 0.000 1.016 59 E CA 2.037 58.468 56.400 0.052 0.000 0.817 59 E CB -0.337 29.392 29.700 0.048 0.000 0.736 59 E HN 0.718 nan 8.360 nan 0.000 0.462 60 Y N 0.193 120.470 120.300 -0.038 0.000 2.128 60 Y HA -0.268 4.283 4.550 0.002 0.000 0.284 60 Y C 1.806 177.706 175.900 0.000 0.000 1.154 60 Y CA 1.999 60.089 58.100 -0.016 0.000 1.149 60 Y CB -0.810 37.664 38.460 0.023 0.000 0.976 60 Y HN 0.162 nan 8.280 nan 0.000 0.505 61 Y N -0.156 119.896 120.300 -0.412 0.000 2.200 61 Y HA -0.259 4.292 4.550 0.001 0.000 0.290 61 Y C 2.433 178.127 175.900 -0.344 0.000 1.137 61 Y CA 0.576 58.340 58.100 -0.559 0.000 1.163 61 Y CB -0.256 37.630 38.460 -0.955 0.000 0.988 61 Y HN 0.172 nan 8.280 nan 0.000 0.518 62 N N 0.500 119.231 118.700 0.051 0.000 2.205 62 N HA -0.152 4.589 4.740 0.000 0.000 0.186 62 N C 1.395 176.914 175.510 0.016 0.000 1.015 62 N CA 1.365 54.519 53.050 0.173 0.000 0.862 62 N CB -0.168 38.425 38.487 0.177 0.000 0.986 62 N HN 0.454 nan 8.380 nan 0.000 0.429 63 K N -0.033 120.302 120.400 -0.108 0.000 2.186 63 K HA 0.024 4.345 4.320 0.000 0.000 0.202 63 K C 0.942 177.365 176.600 -0.295 0.000 1.052 63 K CA 0.328 56.530 56.287 -0.143 0.000 0.965 63 K CB 0.142 32.584 32.500 -0.095 0.000 0.746 63 K HN 0.041 nan 8.250 nan 0.000 0.457 68 L N 0.599 121.943 121.223 0.201 0.000 2.093 68 L HA -0.106 4.234 4.340 0.000 0.000 0.208 68 L C 2.451 179.408 176.870 0.145 0.000 1.085 68 L CA 2.056 57.049 54.840 0.255 0.000 0.755 68 L CB 0.175 42.395 42.059 0.268 0.000 0.904 68 L HN 0.581 nan 8.230 nan 0.000 0.435 69 E N -0.451 119.809 120.200 0.100 0.000 2.153 69 E HA -0.235 4.115 4.350 0.000 0.000 0.194 69 E C 2.115 178.748 176.600 0.055 0.000 0.988 69 E CA 0.799 57.243 56.400 0.072 0.000 0.811 69 E CB 0.229 29.959 29.700 0.049 0.000 0.746 69 E HN 0.326 nan 8.360 nan 0.000 0.466 70 R N -0.197 120.335 120.500 0.053 0.000 2.093 70 R HA 0.011 4.352 4.340 0.000 0.000 0.224 70 R C 2.328 178.616 176.300 -0.019 0.000 1.101 70 R CA 1.333 57.450 56.100 0.029 0.000 0.979 70 R CB -1.077 29.250 30.300 0.046 0.000 0.877 70 R HN 0.189 nan 8.270 nan 0.000 0.441 71 T N 1.557 116.049 114.554 -0.104 0.000 2.701 71 T HA -0.066 4.285 4.350 0.000 0.000 0.263 71 T C 1.923 176.435 174.700 -0.314 0.000 1.040 71 T CA 1.244 63.112 62.100 -0.386 0.000 1.147 71 T CB -0.119 68.182 68.868 -0.945 0.000 0.865 71 T HN 0.260 nan 8.240 nan 0.000 0.426 72 R N 1.415 121.847 120.500 -0.113 0.000 2.103 72 R HA -0.039 4.302 4.340 0.000 0.000 0.242 72 R C 2.799 179.185 176.300 0.143 0.000 1.142 72 R CA 1.334 57.526 56.100 0.153 0.000 0.960 72 R CB -0.617 29.805 30.300 0.204 0.000 0.858 72 R HN 0.371 nan 8.270 nan 0.000 0.439 73 A N 1.599 124.471 122.820 0.087 0.000 1.940 73 A HA -0.227 4.093 4.320 0.000 0.000 0.219 73 A C 1.887 179.534 177.584 0.105 0.000 1.176 73 A CA 1.590 53.677 52.037 0.083 0.000 0.631 73 A CB -0.374 18.654 19.000 0.048 0.000 0.814 73 A HN 0.386 nan 8.150 nan 0.000 0.446 74 E N -0.548 119.737 120.200 0.143 0.000 2.204 74 E HA -0.136 4.215 4.350 0.000 0.000 0.195 74 E C 1.802 178.485 176.600 0.137 0.000 0.990 74 E CA 0.801 57.297 56.400 0.160 0.000 0.821 74 E CB -0.316 29.536 29.700 0.253 0.000 0.750 74 E HN 0.666 nan 8.360 nan 0.000 0.477 75 L N 0.905 122.311 121.223 0.305 0.000 2.447 75 L HA -0.212 4.128 4.340 0.000 0.000 0.225 75 L C 0.894 177.841 176.870 0.129 0.000 1.148 75 L CA 1.264 56.250 54.840 0.243 0.000 0.808 75 L CB 0.198 42.501 42.059 0.407 0.000 0.928 75 L HN -0.004 nan 8.230 nan 0.000 0.448 76 D N -2.436 118.037 120.400 0.121 0.000 2.457 76 D HA 0.020 4.660 4.640 0.000 0.000 0.254 76 D C 1.947 178.313 176.300 0.109 0.000 1.097 76 D CA 1.199 55.269 54.000 0.116 0.000 0.870 76 D CB 0.426 41.285 40.800 0.098 0.000 1.253 76 D HN 0.330 nan 8.370 nan 0.000 0.500 77 T N -1.990 112.600 114.554 0.059 0.000 3.081 77 T HA 0.143 4.493 4.350 0.000 0.000 0.255 77 T C 1.602 176.323 174.700 0.035 0.000 1.113 77 T CA 0.390 62.479 62.100 -0.018 0.000 1.082 77 T CB 0.293 69.125 68.868 -0.059 0.000 0.939 77 T HN -0.110 nan 8.240 nan 0.000 0.506 78 V N -0.056 119.901 119.914 0.072 0.000 3.430 78 V HA 0.100 4.221 4.120 0.000 0.000 0.211 78 V C 2.690 178.846 176.094 0.104 0.000 1.173 78 V CA 0.196 62.537 62.300 0.068 0.000 1.310 78 V CB -0.600 31.189 31.823 -0.057 0.000 1.361 78 V HN 0.475 nan 8.190 nan 0.000 0.512 79 c N 0.823 119.418 118.600 -0.009 0.000 3.309 79 c HA -0.209 4.361 4.570 0.000 0.000 0.293 79 c C 2.830 177.110 174.090 0.317 0.000 1.208 79 c CA 2.050 58.462 56.329 0.140 0.000 1.812 79 c CB -1.152 41.341 42.510 -0.029 0.000 2.000 79 c HN 0.632 nan 8.230 nan 0.000 0.421 80 R N -0.603 120.057 120.500 0.266 0.000 2.134 80 R HA -0.264 4.076 4.340 0.000 0.000 0.248 80 R C 2.252 178.686 176.300 0.223 0.000 1.143 80 R CA 2.579 58.818 56.100 0.231 0.000 0.957 80 R CB -0.796 29.602 30.300 0.163 0.000 0.867 80 R HN 0.730 nan 8.270 nan 0.000 0.441 81 Y N 1.614 121.972 120.300 0.096 0.000 2.114 81 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 81 Y C 1.986 177.929 175.900 0.072 0.000 1.143 81 Y CA 2.115 60.257 58.100 0.070 0.000 1.135 81 Y CB -0.457 38.031 38.460 0.047 0.000 0.980 81 Y HN 0.194 nan 8.280 nan 0.000 0.499 82 N N -0.362 118.392 118.700 0.090 0.000 2.043 82 N HA -0.277 4.463 4.740 0.000 0.000 0.193 82 N C 1.685 177.147 175.510 -0.081 0.000 1.037 82 N CA 1.766 54.800 53.050 -0.027 0.000 0.851 82 N CB -1.323 37.214 38.487 0.084 0.000 1.027 82 N HN 0.513 nan 8.380 nan 0.000 0.422 83 Y N 2.279 122.488 120.300 -0.152 0.000 2.738 83 Y HA -0.229 4.321 4.550 0.000 0.000 0.293 83 Y C 1.507 177.271 175.900 -0.227 0.000 1.156 83 Y CA 0.718 58.639 58.100 -0.299 0.000 1.410 83 Y CB -0.423 37.745 38.460 -0.487 0.000 0.966 83 Y HN 0.041 nan 8.280 nan 0.000 0.568 84 E N -0.427 119.619 120.200 -0.258 0.000 2.715 84 E HA -0.388 3.962 4.350 0.000 0.000 0.272 84 E C 1.897 178.321 176.600 -0.294 0.000 1.178 84 E CA 2.854 59.020 56.400 -0.390 0.000 1.307 84 E CB -0.701 28.425 29.700 -0.957 0.000 1.123 84 E HN 0.673 nan 8.360 nan 0.000 0.402 85 T N -4.583 109.813 114.554 -0.264 0.000 3.026 85 T HA 0.148 4.498 4.350 0.000 0.000 0.245 85 T C 1.471 176.062 174.700 -0.181 0.000 1.004 85 T CA 0.228 62.215 62.100 -0.189 0.000 1.069 85 T CB 0.017 68.798 68.868 -0.145 0.000 1.005 85 T HN -0.027 nan 8.240 nan 0.000 0.472 86 E N 1.629 121.687 120.200 -0.237 0.000 2.046 86 E HA 0.034 4.384 4.350 0.000 0.000 0.190 86 E C 2.480 178.911 176.600 -0.282 0.000 0.982 86 E CA 0.729 56.955 56.400 -0.291 0.000 0.800 86 E CB -0.868 28.528 29.700 -0.507 0.000 0.756 86 E HN 0.305 nan 8.360 nan 0.000 0.449 87 V N 2.465 122.197 119.914 -0.303 0.000 2.277 87 V HA -0.225 3.895 4.120 0.000 0.000 0.255 87 V C -0.611 175.408 176.094 -0.126 0.000 1.074 87 V CA 2.514 64.698 62.300 -0.193 0.000 1.058 87 V CB -1.388 30.372 31.823 -0.105 0.000 0.656 87 V HN 0.258 nan 8.190 nan 0.000 0.449 88 P HA 0.040 nan 4.420 nan 0.000 0.261 88 P C 0.847 178.086 177.300 -0.102 0.000 1.268 88 P CA 1.419 64.463 63.100 -0.093 0.000 0.833 88 P CB 0.322 31.969 31.700 -0.088 0.000 1.231 89 T N -3.973 110.508 114.554 -0.122 0.000 3.257 89 T HA 0.126 4.477 4.350 0.000 0.000 0.176 89 T C 1.908 176.541 174.700 -0.112 0.000 0.892 89 T CA 0.528 62.543 62.100 -0.141 0.000 1.147 89 T CB -0.915 67.848 68.868 -0.175 0.000 1.840 89 T HN -0.198 nan 8.240 nan 0.000 0.375 90 S N 2.028 117.678 115.700 -0.084 0.000 2.387 90 S HA 0.013 4.483 4.470 0.000 0.000 0.230 90 S C 1.952 176.650 174.600 0.165 0.000 1.035 90 S CA 1.545 59.800 58.200 0.091 0.000 1.014 90 S CB -0.786 62.549 63.200 0.226 0.000 0.836 90 S HN 0.432 nan 8.310 nan 0.000 0.466 91 L N 0.004 121.233 121.223 0.010 0.000 2.418 91 L HA 0.169 4.510 4.340 0.000 0.000 0.218 91 L C 2.522 179.418 176.870 0.042 0.000 1.125 91 L CA 0.545 55.389 54.840 0.008 0.000 0.835 91 L CB -0.202 41.779 42.059 -0.130 0.000 0.953 91 L HN 0.148 nan 8.230 nan 0.000 0.454 92 R N 0.222 120.738 120.500 0.027 0.000 2.156 92 R HA 0.056 4.397 4.340 0.000 0.000 0.207 92 R C 1.182 177.527 176.300 0.074 0.000 1.040 92 R CA -0.160 55.957 56.100 0.028 0.000 1.013 92 R CB 0.311 30.601 30.300 -0.015 0.000 0.931 92 R HN 0.079 nan 8.270 nan 0.000 0.465 93 R N 1.726 122.279 120.500 0.089 0.000 2.485 93 R HA -0.050 4.290 4.340 0.000 0.000 0.304 93 R C -1.119 175.344 176.300 0.271 0.000 0.934 93 R CA 0.695 56.858 56.100 0.105 0.000 1.102 93 R CB 0.090 30.373 30.300 -0.029 0.000 0.906 93 R HN 0.118 nan 8.270 nan 0.000 0.407 94 L N 4.376 125.717 121.223 0.196 0.000 2.410 94 L HA 0.428 4.768 4.340 0.000 0.000 0.270 94 L C -0.618 176.378 176.870 0.210 0.000 0.983 94 L CA -0.769 54.225 54.840 0.257 0.000 0.822 94 L CB 2.259 44.425 42.059 0.179 0.000 1.285 94 L HN 0.608 nan 8.230 nan 0.000 0.409 95 E N 3.310 123.676 120.200 0.277 0.000 2.244 95 E HA 0.274 4.624 4.350 0.000 0.000 0.260 95 E C -1.213 175.465 176.600 0.130 0.000 0.884 95 E CA -0.565 55.944 56.400 0.181 0.000 0.777 95 E CB 2.468 32.286 29.700 0.196 0.000 1.197 95 E HN 0.523 nan 8.360 nan 0.000 0.416 96 Q N 3.366 123.206 119.800 0.067 0.000 2.332 96 Q HA 0.221 4.561 4.340 0.000 0.000 0.263 96 Q C -1.953 174.039 176.000 -0.014 0.000 0.979 96 Q CA -1.464 54.336 55.803 -0.005 0.000 0.885 96 Q CB 0.528 29.274 28.738 0.014 0.000 1.218 96 Q HN 0.212 nan 8.270 nan 0.000 0.405 97 P HA 0.046 nan 4.420 nan 0.000 0.274 97 P C -0.939 176.367 177.300 0.010 0.000 1.237 97 P CA -0.339 62.771 63.100 0.017 0.000 0.793 97 P CB 0.794 32.397 31.700 -0.162 0.000 0.977 98 N N 0.703 119.436 118.700 0.055 0.000 2.421 98 N HA 0.320 5.060 4.740 0.000 0.000 0.285 98 N C -0.821 174.703 175.510 0.023 0.000 1.027 98 N CA -0.419 52.650 53.050 0.032 0.000 0.918 98 N CB 1.535 40.048 38.487 0.043 0.000 1.152 98 N HN 0.134 nan 8.380 nan 0.000 0.485 99 V N 2.313 122.226 119.914 -0.002 0.000 2.444 99 V HA 0.475 4.596 4.120 0.000 0.000 0.294 99 V C 0.058 176.155 176.094 0.005 0.000 1.022 99 V CA -0.850 61.440 62.300 -0.017 0.000 0.850 99 V CB 1.591 33.376 31.823 -0.063 0.000 0.992 99 V HN 0.463 nan 8.190 nan 0.000 0.426 100 V N 3.492 123.419 119.914 0.021 0.000 2.876 100 V HA 0.733 4.854 4.120 0.000 0.000 0.312 100 V C -0.777 175.358 176.094 0.068 0.000 1.085 100 V CA -0.732 61.599 62.300 0.051 0.000 0.945 100 V CB 2.137 33.995 31.823 0.059 0.000 1.017 100 V HN 0.650 nan 8.190 nan 0.000 0.428 101 I N 3.838 124.479 120.570 0.117 0.000 2.493 101 I HA 0.795 4.965 4.170 0.000 0.000 0.298 101 I C 0.175 176.381 176.117 0.149 0.000 0.998 101 I CA -0.206 61.187 61.300 0.156 0.000 1.137 101 I CB 2.222 40.370 38.000 0.247 0.000 1.310 101 I HN 1.044 nan 8.210 nan 0.000 0.445 102 S N 5.652 121.397 115.700 0.074 0.000 2.618 102 S HA 0.715 5.185 4.470 0.000 0.000 0.277 102 S C -1.287 173.258 174.600 -0.091 0.000 1.138 102 S CA -0.841 57.383 58.200 0.040 0.000 0.844 102 S CB 2.180 65.412 63.200 0.054 0.000 1.127 102 S HN 0.377 nan 8.310 nan 0.000 0.474 103 L N 1.836 123.014 121.223 -0.076 0.000 2.307 103 L HA 0.618 4.958 4.340 0.000 0.000 0.284 103 L C 1.165 177.991 176.870 -0.073 0.000 1.023 103 L CA 0.148 54.894 54.840 -0.157 0.000 0.810 103 L CB 1.563 43.560 42.059 -0.102 0.000 1.231 103 L HN 0.931 nan 8.230 nan 0.000 0.423 104 S N 3.181 118.824 115.700 -0.095 0.000 2.368 104 S HA 0.039 4.510 4.470 0.000 0.000 0.225 104 S C 0.703 175.286 174.600 -0.027 0.000 1.030 104 S CA 1.168 59.338 58.200 -0.050 0.000 0.999 104 S CB -0.104 63.063 63.200 -0.055 0.000 0.844 104 S HN 0.577 nan 8.310 nan 0.000 0.459 105 R N 0.409 120.891 120.500 -0.030 0.000 2.873 105 R HA 0.458 4.798 4.340 0.000 0.000 0.264 105 R C -0.419 175.891 176.300 0.017 0.000 1.026 105 R CA -0.560 55.536 56.100 -0.007 0.000 1.002 105 R CB 0.520 30.813 30.300 -0.011 0.000 1.174 105 R HN -0.021 nan 8.270 nan 0.000 0.488 106 T N 1.773 116.343 114.554 0.027 0.000 2.946 106 T HA -0.049 4.301 4.350 0.000 0.000 0.311 106 T C 0.294 175.040 174.700 0.077 0.000 1.063 106 T CA 0.147 62.278 62.100 0.051 0.000 1.139 106 T CB 0.458 69.350 68.868 0.039 0.000 0.994 106 T HN 0.449 nan 8.240 nan 0.000 0.547 107 E N 0.901 121.165 120.200 0.108 0.000 2.437 107 E HA 0.375 4.725 4.350 0.000 0.000 0.263 107 E C -0.288 176.391 176.600 0.132 0.000 1.030 107 E CA 0.179 56.664 56.400 0.142 0.000 0.934 107 E CB 0.204 29.993 29.700 0.149 0.000 0.943 107 E HN 0.804 nan 8.360 nan 0.000 0.444 108 A N 3.375 126.286 122.820 0.152 0.000 2.564 108 A HA 0.383 4.703 4.320 0.000 0.000 0.291 108 A C -0.433 177.214 177.584 0.105 0.000 1.102 108 A CA -0.727 51.407 52.037 0.161 0.000 0.660 108 A CB 0.526 19.721 19.000 0.327 0.000 1.283 108 A HN 0.590 nan 8.150 nan 0.000 0.430 109 L N -0.210 121.032 121.223 0.032 0.000 2.607 109 L HA 0.332 4.673 4.340 0.000 0.000 0.228 109 L C 1.139 177.988 176.870 -0.035 0.000 1.123 109 L CA 0.982 55.824 54.840 0.003 0.000 0.890 109 L CB 0.153 42.206 42.059 -0.009 0.000 1.103 109 L HN 0.866 nan 8.230 nan 0.000 0.468 110 N N -2.657 115.979 118.700 -0.108 0.000 1.903 110 N HA 0.001 4.742 4.740 0.000 0.000 0.220 110 N C -0.215 175.246 175.510 -0.083 0.000 1.427 110 N CA -0.220 52.774 53.050 -0.094 0.000 0.697 110 N CB 0.525 38.939 38.487 -0.122 0.000 1.097 110 N HN 0.080 nan 8.380 nan 0.000 0.564 111 H N 0.793 119.889 119.070 0.043 0.000 2.646 111 H HA 0.069 4.625 4.556 0.001 0.000 0.325 111 H C -0.358 174.999 175.328 0.048 0.000 1.075 111 H CA 0.276 56.354 56.048 0.050 0.000 1.421 111 H CB 0.514 30.300 29.762 0.041 0.000 1.461 111 H HN 0.256 nan 8.280 nan 0.000 0.525 112 H N 4.162 123.297 119.070 0.109 0.000 2.848 112 H HA 0.023 4.579 4.556 0.000 0.000 0.317 112 H C -0.273 175.046 175.328 -0.015 0.000 1.046 112 H CA 0.445 56.504 56.048 0.019 0.000 1.470 112 H CB 0.329 30.091 29.762 -0.000 0.000 1.483 112 H HN 0.614 nan 8.280 nan 0.000 0.548 113 N N 2.244 120.785 118.700 -0.264 0.000 3.294 113 N HA 0.356 5.096 4.740 0.000 0.000 0.355 113 N C -1.231 174.087 175.510 -0.320 0.000 1.497 113 N CA -0.350 52.602 53.050 -0.165 0.000 0.707 113 N CB 1.983 40.371 38.487 -0.164 0.000 1.732 113 N HN 0.557 nan 8.380 nan 0.000 0.640 114 T N 0.945 115.334 114.554 -0.274 0.000 3.031 114 T HA 0.421 4.772 4.350 0.000 0.000 0.305 114 T C -0.326 174.141 174.700 -0.388 0.000 0.985 114 T CA -0.495 61.416 62.100 -0.315 0.000 1.008 114 T CB 0.818 69.593 68.868 -0.155 0.000 1.005 114 T HN 0.216 nan 8.240 nan 0.000 0.444 115 L N 3.039 123.907 121.223 -0.591 0.000 2.349 115 L HA 0.602 4.942 4.340 0.000 0.000 0.275 115 L C -0.352 176.358 176.870 -0.267 0.000 1.115 115 L CA -0.686 53.796 54.840 -0.596 0.000 0.820 115 L CB 1.012 42.474 42.059 -0.995 0.000 1.135 115 L HN 0.359 nan 8.230 nan 0.000 0.445 116 V N 2.618 122.526 119.914 -0.011 0.000 2.443 116 V HA 0.150 4.270 4.120 0.000 0.000 0.293 116 V C -0.358 175.904 176.094 0.279 0.000 1.021 116 V CA -0.653 61.740 62.300 0.155 0.000 0.848 116 V CB 1.743 33.600 31.823 0.057 0.000 0.998 116 V HN 0.867 nan 8.190 nan 0.000 0.424 117 c N 5.235 124.068 118.600 0.387 0.000 2.200 117 c HA 0.499 5.070 4.570 0.000 0.000 0.328 117 c C 0.920 175.049 174.090 0.065 0.000 1.148 117 c CA -0.299 56.100 56.329 0.116 0.000 1.624 117 c CB -0.920 41.441 42.510 -0.247 0.000 2.167 117 c HN 0.881 nan 8.230 nan 0.000 0.484 118 S N 4.530 120.267 115.700 0.062 0.000 2.422 118 S HA 0.329 4.800 4.470 0.000 0.000 0.283 118 S C -0.143 174.490 174.600 0.055 0.000 1.163 118 S CA -0.329 57.911 58.200 0.066 0.000 1.054 118 S CB 0.694 63.934 63.200 0.067 0.000 0.967 118 S HN 0.658 nan 8.310 nan 0.000 0.499 119 V N 4.869 124.833 119.914 0.084 0.000 2.293 119 V HA 0.468 4.588 4.120 0.000 0.000 0.275 119 V C 0.548 176.812 176.094 0.282 0.000 1.021 119 V CA -0.606 61.755 62.300 0.103 0.000 0.815 119 V CB 0.735 32.564 31.823 0.011 0.000 1.025 119 V HN 0.965 nan 8.190 nan 0.000 0.448 120 T N -0.212 114.485 114.554 0.238 0.000 2.926 120 T HA 0.510 4.860 4.350 0.000 0.000 0.289 120 T C -0.123 174.710 174.700 0.223 0.000 1.054 120 T CA -0.527 61.709 62.100 0.228 0.000 1.015 120 T CB 1.810 70.740 68.868 0.103 0.000 1.167 120 T HN 0.555 nan 8.240 nan 0.000 0.526 121 D N 0.314 120.748 120.400 0.056 0.000 2.751 121 D HA -0.139 4.501 4.640 0.000 0.000 0.233 121 D C -0.223 176.124 176.300 0.078 0.000 1.149 121 D CA 0.987 54.993 54.000 0.011 0.000 0.682 121 D CB -1.691 39.129 40.800 0.033 0.000 1.068 121 D HN 0.621 nan 8.370 nan 0.000 0.429 122 F N -1.120 118.875 119.950 0.075 0.000 2.450 122 F HA 0.762 5.289 4.527 0.001 0.000 0.328 122 F C -0.371 175.631 175.800 0.336 0.000 1.068 122 F CA -1.399 56.619 58.000 0.031 0.000 1.007 122 F CB 1.157 39.987 39.000 -0.284 0.000 1.251 122 F HN -0.092 nan 8.300 nan 0.000 0.492 123 Y N 1.630 122.198 120.300 0.446 0.000 2.409 123 Y HA 0.390 4.941 4.550 0.000 0.000 0.321 123 Y C -2.920 173.323 175.900 0.573 0.000 1.209 123 Y CA -2.138 56.274 58.100 0.521 0.000 1.086 123 Y CB 2.059 40.711 38.460 0.321 0.000 1.320 123 Y HN 0.547 nan 8.280 nan 0.000 0.440 124 P HA 0.163 nan 4.420 nan 0.000 0.282 124 P C -0.034 177.261 177.300 -0.008 0.000 1.286 124 P CA 0.543 63.354 63.100 -0.482 0.000 0.777 124 P CB 0.901 32.377 31.700 -0.373 0.000 1.184 125 A N -0.661 121.934 122.820 -0.374 0.000 2.067 125 A HA -0.096 4.225 4.320 0.000 0.000 0.219 125 A C 1.331 178.841 177.584 -0.123 0.000 1.158 125 A CA 0.910 52.574 52.037 -0.622 0.000 0.661 125 A CB -0.823 17.377 19.000 -1.333 0.000 0.801 125 A HN 0.403 nan 8.150 nan 0.000 0.452 126 K N 0.762 121.074 120.400 -0.146 0.000 2.419 126 K HA 0.274 4.594 4.320 0.000 0.000 0.282 126 K C -1.108 175.414 176.600 -0.130 0.000 1.056 126 K CA 0.491 56.687 56.287 -0.151 0.000 1.035 126 K CB -0.262 32.119 32.500 -0.199 0.000 0.921 126 K HN 0.446 nan 8.250 nan 0.000 0.472 127 I N 2.698 123.205 120.570 -0.105 0.000 2.984 127 I HA 0.289 4.459 4.170 0.000 0.000 0.303 127 I C -1.717 174.325 176.117 -0.124 0.000 1.381 127 I CA -0.731 60.482 61.300 -0.144 0.000 0.988 127 I CB 1.987 39.755 38.000 -0.387 0.000 1.307 127 I HN 0.538 nan 8.210 nan 0.000 0.460 128 K N 5.420 125.745 120.400 -0.124 0.000 2.578 128 K HA 0.680 5.000 4.320 0.000 0.000 0.250 128 K C -2.121 174.427 176.600 -0.085 0.000 0.955 128 K CA -0.536 55.706 56.287 -0.075 0.000 0.825 128 K CB 1.938 34.419 32.500 -0.031 0.000 1.151 128 K HN 0.380 nan 8.250 nan 0.000 0.432 129 V N 4.563 124.436 119.914 -0.069 0.000 2.495 129 V HA 0.602 4.723 4.120 0.000 0.000 0.298 129 V C -0.581 175.492 176.094 -0.035 0.000 1.031 129 V CA -0.873 61.376 62.300 -0.085 0.000 0.871 129 V CB 1.599 33.350 31.823 -0.120 0.000 0.988 129 V HN 0.769 nan 8.190 nan 0.000 0.432 130 R N 2.499 122.994 120.500 -0.009 0.000 2.673 130 R HA 0.503 4.843 4.340 0.000 0.000 0.281 130 R C -1.845 174.428 176.300 -0.045 0.000 0.991 130 R CA -0.658 55.437 56.100 -0.007 0.000 0.896 130 R CB 2.248 32.571 30.300 0.039 0.000 1.201 130 R HN 0.622 nan 8.270 nan 0.000 0.457 131 W N 1.823 123.062 121.300 -0.101 0.000 2.438 131 W HA 0.491 5.151 4.660 0.000 0.000 0.324 131 W C -0.594 175.790 176.519 -0.224 0.000 1.119 131 W CA -0.195 57.140 57.345 -0.015 0.000 1.221 131 W CB 1.094 30.550 29.460 -0.006 0.000 1.253 131 W HN 0.348 nan 8.180 nan 0.000 0.555 132 F N 2.050 122.262 119.950 0.436 0.000 2.569 132 F HA 0.443 4.970 4.527 0.001 0.000 0.312 132 F C -0.071 175.880 175.800 0.252 0.000 1.109 132 F CA -1.301 56.848 58.000 0.249 0.000 0.919 132 F CB 1.987 41.060 39.000 0.122 0.000 1.211 132 F HN 0.110 nan 8.300 nan 0.000 0.446 133 R N 2.610 123.270 120.500 0.267 0.000 2.393 133 R HA 0.360 4.700 4.340 0.000 0.000 0.315 133 R C -0.115 176.158 176.300 -0.045 0.000 0.952 133 R CA -0.336 55.743 56.100 -0.034 0.000 0.842 133 R CB 0.549 30.814 30.300 -0.057 0.000 1.163 133 R HN 0.787 nan 8.270 nan 0.000 0.450 134 N N 2.988 121.608 118.700 -0.133 0.000 2.696 134 N HA -0.238 4.503 4.740 0.000 0.000 0.249 134 N C 0.535 176.047 175.510 0.004 0.000 1.090 134 N CA 1.797 54.807 53.050 -0.067 0.000 0.716 134 N CB -0.781 37.656 38.487 -0.082 0.000 1.020 134 N HN 1.082 nan 8.380 nan 0.000 0.548 135 G N -2.220 106.617 108.800 0.062 0.000 2.213 135 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 135 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 135 G C -0.258 174.762 174.900 0.199 0.000 0.992 135 G CA 0.164 45.297 45.100 0.054 0.000 0.632 135 G HN 0.363 nan 8.290 nan 0.000 0.511 136 Q N 1.081 121.042 119.800 0.267 0.000 2.342 136 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 136 Q C -0.009 176.133 176.000 0.237 0.000 1.038 136 Q CA -0.737 55.238 55.803 0.287 0.000 0.832 136 Q CB 1.569 30.380 28.738 0.121 0.000 1.323 136 Q HN 0.636 nan 8.270 nan 0.000 0.448 137 E N 1.945 122.164 120.200 0.032 0.000 2.383 137 E HA -0.028 4.323 4.350 0.000 0.000 0.257 137 E C -0.566 175.928 176.600 -0.177 0.000 1.079 137 E CA 0.107 56.259 56.400 -0.414 0.000 0.934 137 E CB 0.227 29.683 29.700 -0.406 0.000 0.978 137 E HN 0.246 nan 8.360 nan 0.000 0.462 138 E N 3.184 123.303 120.200 -0.135 0.000 2.415 138 E HA 0.044 4.394 4.350 0.000 0.000 0.260 138 E C -0.175 176.396 176.600 -0.047 0.000 1.016 138 E CA 0.343 56.726 56.400 -0.029 0.000 0.924 138 E CB 0.428 30.148 29.700 0.034 0.000 0.961 138 E HN 0.524 nan 8.360 nan 0.000 0.459 139 T N 0.157 114.693 114.554 -0.031 0.000 3.532 139 T HA 0.405 4.756 4.350 0.000 0.000 0.241 139 T C 0.663 175.354 174.700 -0.015 0.000 1.238 139 T CA -0.453 61.632 62.100 -0.026 0.000 1.405 139 T CB 0.021 68.873 68.868 -0.026 0.000 0.971 139 T HN 0.170 nan 8.240 nan 0.000 0.640 140 V N -0.393 119.511 119.914 -0.016 0.000 4.454 140 V HA 0.507 4.628 4.120 0.000 0.000 0.159 140 V C 1.679 177.762 176.094 -0.019 0.000 1.262 140 V CA 0.150 62.442 62.300 -0.013 0.000 1.223 140 V CB -0.310 31.509 31.823 -0.007 0.000 1.452 140 V HN 0.518 nan 8.190 nan 0.000 0.595 141 G N 1.273 110.053 108.800 -0.034 0.000 4.294 141 G HA2 0.497 4.457 3.960 0.000 0.000 0.301 141 G HA3 0.497 4.457 3.960 0.000 0.000 0.301 141 G C -0.351 174.503 174.900 -0.076 0.000 1.321 141 G CA 0.094 45.168 45.100 -0.044 0.000 1.190 141 G HN 0.193 nan 8.290 nan 0.000 0.600 142 V N 1.019 120.904 119.914 -0.047 0.000 2.612 142 V HA 0.793 4.913 4.120 0.000 0.000 0.301 142 V C 0.276 176.375 176.094 0.008 0.000 1.046 142 V CA -0.397 61.887 62.300 -0.026 0.000 0.946 142 V CB 1.470 33.319 31.823 0.044 0.000 1.003 142 V HN 0.583 nan 8.190 nan 0.000 0.459 143 S N 2.024 117.742 115.700 0.031 0.000 2.588 143 S HA 0.885 5.356 4.470 0.000 0.000 0.269 143 S C -0.792 173.848 174.600 0.067 0.000 1.157 143 S CA -0.319 57.903 58.200 0.036 0.000 0.824 143 S CB 2.116 65.324 63.200 0.014 0.000 1.126 143 S HN 1.350 nan 8.310 nan 0.000 0.464 144 S N -0.012 115.723 115.700 0.059 0.000 2.570 144 S HA 0.791 5.262 4.470 0.000 0.000 0.270 144 S C -0.209 174.425 174.600 0.056 0.000 1.149 144 S CA -0.334 57.908 58.200 0.071 0.000 0.837 144 S CB 0.871 64.119 63.200 0.081 0.000 1.124 144 S HN 1.653 nan 8.310 nan 0.000 0.465 145 T N 0.130 114.722 114.554 0.063 0.000 2.828 145 T HA 0.411 4.762 4.350 0.000 0.000 0.290 145 T C 0.175 174.910 174.700 0.058 0.000 1.019 145 T CA -0.584 61.550 62.100 0.056 0.000 1.031 145 T CB 0.190 69.095 68.868 0.062 0.000 1.001 145 T HN 0.647 nan 8.240 nan 0.000 0.531 146 Q N 0.102 119.932 119.800 0.050 0.000 2.492 146 Q HA 0.228 4.568 4.340 0.000 0.000 0.238 146 Q C -0.045 175.997 176.000 0.069 0.000 1.045 146 Q CA -0.589 55.243 55.803 0.049 0.000 0.934 146 Q CB 0.502 29.264 28.738 0.040 0.000 1.276 146 Q HN 0.683 nan 8.270 nan 0.000 0.521 147 L N 1.860 123.123 121.223 0.067 0.000 2.499 147 L HA 0.117 4.457 4.340 0.000 0.000 0.273 147 L C -0.443 176.501 176.870 0.122 0.000 1.195 147 L CA 0.824 55.722 54.840 0.097 0.000 0.882 147 L CB 0.035 42.109 42.059 0.026 0.000 1.133 147 L HN 0.401 nan 8.230 nan 0.000 0.483 148 I N 5.557 126.219 120.570 0.154 0.000 2.377 148 I HA 0.409 4.579 4.170 0.000 0.000 0.293 148 I C 0.170 176.396 176.117 0.181 0.000 0.987 148 I CA -0.650 60.727 61.300 0.127 0.000 1.185 148 I CB 1.272 39.318 38.000 0.076 0.000 1.341 148 I HN 0.573 nan 8.210 nan 0.000 0.455 149 R N 5.101 125.670 120.500 0.115 0.000 2.229 149 R HA 0.308 4.648 4.340 0.000 0.000 0.332 149 R C 0.123 176.337 176.300 -0.144 0.000 0.989 149 R CA -0.270 55.803 56.100 -0.044 0.000 0.842 149 R CB 0.584 30.882 30.300 -0.004 0.000 1.119 149 R HN 0.657 nan 8.270 nan 0.000 0.456 150 N N 2.360 120.917 118.700 -0.239 0.000 2.494 150 N HA 0.019 4.759 4.740 0.000 0.000 0.182 150 N C 0.861 176.281 175.510 -0.152 0.000 1.076 150 N CA 0.668 53.621 53.050 -0.160 0.000 0.908 150 N CB 0.377 38.773 38.487 -0.152 0.000 0.967 150 N HN 0.942 nan 8.380 nan 0.000 0.449 151 G N 1.579 110.250 108.800 -0.215 0.000 2.179 151 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 151 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 151 G C 0.187 174.999 174.900 -0.146 0.000 0.977 151 G CA 0.687 45.678 45.100 -0.182 0.000 0.641 151 G HN 0.592 nan 8.290 nan 0.000 0.533 152 D N -2.048 118.275 120.400 -0.128 0.000 2.571 152 D HA 0.292 4.932 4.640 0.000 0.000 0.239 152 D C 0.678 177.060 176.300 0.137 0.000 1.267 152 D CA -0.783 53.227 54.000 0.018 0.000 0.823 152 D CB -0.718 40.078 40.800 -0.006 0.000 1.056 152 D HN 0.706 nan 8.370 nan 0.000 0.494 153 W N 0.393 121.528 121.300 -0.274 0.000 3.038 153 W HA -0.209 4.451 4.660 0.001 0.000 0.317 153 W C -0.166 176.173 176.519 -0.301 0.000 1.226 153 W CA 0.743 57.882 57.345 -0.343 0.000 0.612 153 W CB -2.594 26.613 29.460 -0.422 0.000 2.296 153 W HN 0.311 nan 8.180 nan 0.000 1.251 154 T N -2.966 111.452 114.554 -0.226 0.000 2.900 154 T HA 0.833 5.183 4.350 0.000 0.000 0.303 154 T C -0.644 173.704 174.700 -0.587 0.000 1.142 154 T CA -0.911 61.055 62.100 -0.223 0.000 1.007 154 T CB 2.296 71.092 68.868 -0.119 0.000 1.156 154 T HN -0.032 nan 8.240 nan 0.000 0.490 155 F N 0.627 120.283 119.950 -0.490 0.000 2.598 155 F HA 0.754 5.281 4.527 0.000 0.000 0.327 155 F C 0.173 175.445 175.800 -0.880 0.000 1.057 155 F CA -0.861 56.730 58.000 -0.680 0.000 0.957 155 F CB 2.294 40.806 39.000 -0.813 0.000 1.278 155 F HN 0.909 nan 8.300 nan 0.000 0.484 156 Q N 0.179 119.871 119.800 -0.181 0.000 2.418 156 Q HA 0.824 5.164 4.340 0.000 0.000 0.282 156 Q C -2.297 173.844 176.000 0.234 0.000 1.044 156 Q CA -1.080 54.766 55.803 0.072 0.000 0.813 156 Q CB 2.909 31.679 28.738 0.054 0.000 1.428 156 Q HN 0.599 nan 8.270 nan 0.000 0.402 157 V N 2.303 122.402 119.914 0.310 0.000 2.891 157 V HA 0.532 4.652 4.120 0.000 0.000 0.304 157 V C -1.922 174.263 176.094 0.151 0.000 1.171 157 V CA -0.653 61.777 62.300 0.217 0.000 0.943 157 V CB 2.161 34.124 31.823 0.234 0.000 1.037 157 V HN 0.830 nan 8.190 nan 0.000 0.427 158 L N 6.420 127.712 121.223 0.115 0.000 2.313 158 L HA 0.720 5.060 4.340 0.000 0.000 0.283 158 L C -0.886 176.053 176.870 0.114 0.000 1.013 158 L CA -0.929 53.974 54.840 0.104 0.000 0.816 158 L CB 1.877 43.988 42.059 0.087 0.000 1.236 158 L HN 0.389 nan 8.230 nan 0.000 0.419 159 V N 3.870 123.875 119.914 0.151 0.000 2.350 159 V HA 0.401 4.521 4.120 0.000 0.000 0.285 159 V C 0.092 176.431 176.094 0.408 0.000 1.014 159 V CA -0.416 62.022 62.300 0.230 0.000 0.831 159 V CB 1.509 33.444 31.823 0.185 0.000 1.000 159 V HN 0.676 nan 8.190 nan 0.000 0.433 160 M N 5.522 125.257 119.600 0.226 0.000 2.314 160 M HA 0.626 5.107 4.480 0.000 0.000 0.342 160 M C -0.746 175.463 176.300 -0.153 0.000 1.171 160 M CA -0.386 54.955 55.300 0.069 0.000 1.098 160 M CB 1.434 34.031 32.600 -0.006 0.000 1.559 160 M HN 0.537 nan 8.290 nan 0.000 0.459 161 L N 2.080 123.003 121.223 -0.500 0.000 2.406 161 L HA 0.528 4.869 4.340 0.000 0.000 0.272 161 L C -1.001 175.555 176.870 -0.524 0.000 0.980 161 L CA -0.288 54.118 54.840 -0.722 0.000 0.831 161 L CB 1.556 42.684 42.059 -1.551 0.000 1.253 161 L HN 0.525 nan 8.230 nan 0.000 0.406 162 E N 5.333 125.346 120.200 -0.313 0.000 2.290 162 E HA 0.545 4.895 4.350 0.000 0.000 0.277 162 E C -0.480 175.915 176.600 -0.342 0.000 1.035 162 E CA 0.084 56.366 56.400 -0.197 0.000 0.873 162 E CB 1.330 31.051 29.700 0.035 0.000 1.029 162 E HN 0.732 nan 8.360 nan 0.000 0.419 163 M N -0.144 119.066 119.600 -0.650 0.000 3.604 163 M HA 0.499 4.979 4.480 0.000 0.000 0.301 163 M C -0.939 174.946 176.300 -0.691 0.000 1.414 163 M CA -0.797 54.159 55.300 -0.574 0.000 0.860 163 M CB 1.402 33.651 32.600 -0.585 0.000 1.797 163 M HN -0.030 nan 8.290 nan 0.000 0.489 164 T N 1.637 116.002 114.554 -0.314 0.000 3.170 164 T HA 0.612 4.962 4.350 0.000 0.000 0.315 164 T C -3.000 171.698 174.700 -0.003 0.000 0.967 164 T CA -0.743 61.265 62.100 -0.153 0.000 1.024 164 T CB 1.627 70.474 68.868 -0.034 0.000 1.018 164 T HN 0.627 nan 8.240 nan 0.000 0.449 165 P HA 0.250 nan 4.420 nan 0.000 0.265 165 P C -0.731 176.671 177.300 0.171 0.000 1.193 165 P CA -0.254 62.975 63.100 0.214 0.000 0.765 165 P CB 0.773 32.648 31.700 0.292 0.000 0.823 166 R N 2.267 122.892 120.500 0.208 0.000 2.548 166 R HA 0.332 4.672 4.340 0.000 0.000 0.280 166 R C 0.105 176.466 176.300 0.101 0.000 1.061 166 R CA -0.938 55.233 56.100 0.119 0.000 0.915 166 R CB 2.217 32.576 30.300 0.098 0.000 1.210 166 R HN 0.436 nan 8.270 nan 0.000 0.442 167 R N 0.407 120.938 120.500 0.052 0.000 2.697 167 R HA 0.050 4.390 4.340 0.000 0.000 0.265 167 R C 1.028 177.337 176.300 0.015 0.000 1.009 167 R CA 1.710 57.823 56.100 0.022 0.000 1.099 167 R CB 0.208 30.511 30.300 0.005 0.000 0.965 167 R HN 1.016 nan 8.270 nan 0.000 0.428 168 G N 1.420 110.218 108.800 -0.003 0.000 2.225 168 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 168 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 168 G C -0.027 174.865 174.900 -0.015 0.000 0.988 168 G CA 0.155 45.248 45.100 -0.011 0.000 0.625 168 G HN 0.611 nan 8.290 nan 0.000 0.527 169 E N 0.073 120.275 120.200 0.004 0.000 2.283 169 E HA 0.505 4.855 4.350 0.000 0.000 0.278 169 E C -0.239 176.346 176.600 -0.024 0.000 1.027 169 E CA -0.387 55.988 56.400 -0.041 0.000 0.843 169 E CB 1.850 31.540 29.700 -0.017 0.000 1.062 169 E HN 0.156 nan 8.360 nan 0.000 0.401 170 V N 4.415 124.265 119.914 -0.106 0.000 2.409 170 V HA 0.264 4.384 4.120 0.000 0.000 0.291 170 V C -1.079 175.001 176.094 -0.023 0.000 1.020 170 V CA -0.820 61.490 62.300 0.017 0.000 0.848 170 V CB 0.449 32.283 31.823 0.020 0.000 0.990 170 V HN 0.576 nan 8.190 nan 0.000 0.430 171 Y N 1.931 122.451 120.300 0.368 0.000 2.341 171 Y HA 0.640 5.191 4.550 0.001 0.000 0.337 171 Y C 0.740 176.919 175.900 0.465 0.000 1.014 171 Y CA -0.445 57.921 58.100 0.444 0.000 1.111 171 Y CB 2.165 40.918 38.460 0.488 0.000 1.194 171 Y HN 0.545 nan 8.280 nan 0.000 0.462 172 T N 2.527 117.422 114.554 0.568 0.000 2.841 172 T HA 0.267 4.617 4.350 0.000 0.000 0.283 172 T C -1.186 173.656 174.700 0.237 0.000 1.000 172 T CA -0.576 61.737 62.100 0.355 0.000 0.977 172 T CB 1.074 70.065 68.868 0.205 0.000 0.979 172 T HN 0.754 nan 8.240 nan 0.000 0.446 173 c N 4.348 122.877 118.600 -0.118 0.000 2.273 173 c HA 0.601 5.171 4.570 0.000 0.000 0.328 173 c C -0.157 173.874 174.090 -0.098 0.000 1.275 173 c CA -0.403 55.637 56.329 -0.481 0.000 1.704 173 c CB -1.358 40.712 42.510 -0.734 0.000 2.326 173 c HN 1.016 nan 8.230 nan 0.000 0.517 174 H N 3.361 122.386 119.070 -0.075 0.000 2.459 174 H HA 0.734 5.290 4.556 0.001 0.000 0.332 174 H C -0.980 174.320 175.328 -0.047 0.000 1.094 174 H CA -0.185 55.871 56.048 0.013 0.000 1.224 174 H CB 1.348 31.258 29.762 0.248 0.000 1.449 174 H HN 0.524 nan 8.280 nan 0.000 0.484 175 V N 5.583 125.207 119.914 -0.483 0.000 2.623 175 V HA 0.280 4.400 4.120 0.000 0.000 0.304 175 V C -0.824 175.055 176.094 -0.358 0.000 1.054 175 V CA -0.877 61.216 62.300 -0.344 0.000 0.882 175 V CB 1.789 33.458 31.823 -0.258 0.000 1.002 175 V HN 0.838 nan 8.190 nan 0.000 0.424 176 E N 3.138 123.197 120.200 -0.234 0.000 2.210 176 E HA 0.726 5.076 4.350 0.000 0.000 0.266 176 E C -1.319 175.243 176.600 -0.062 0.000 0.883 176 E CA -0.836 55.478 56.400 -0.143 0.000 0.761 176 E CB 2.895 32.541 29.700 -0.091 0.000 1.156 176 E HN 0.804 nan 8.360 nan 0.000 0.412 177 H N 1.696 120.680 119.070 -0.144 0.000 3.012 177 H HA 0.224 4.780 4.556 0.000 0.000 0.367 177 H C -2.345 172.946 175.328 -0.061 0.000 1.211 177 H CA -1.835 54.139 56.048 -0.125 0.000 1.139 177 H CB 2.143 31.815 29.762 -0.150 0.000 1.838 177 H HN 0.198 nan 8.280 nan 0.000 0.550 178 P HA -0.169 nan 4.420 nan 0.000 0.218 178 P C 1.127 178.438 177.300 0.017 0.000 1.148 178 P CA 1.984 64.971 63.100 -0.190 0.000 0.822 178 P CB 0.180 31.712 31.700 -0.280 0.000 0.784 179 S N -1.608 114.254 115.700 0.269 0.000 2.515 179 S HA -0.032 4.438 4.470 0.000 0.000 0.231 179 S C 0.732 175.417 174.600 0.142 0.000 0.987 179 S CA 0.400 58.757 58.200 0.263 0.000 0.936 179 S CB -1.073 62.341 63.200 0.358 0.000 0.766 179 S HN 0.040 nan 8.310 nan 0.000 0.528 180 L N 1.644 122.938 121.223 0.118 0.000 2.275 180 L HA 0.403 4.743 4.340 0.000 0.000 0.288 180 L C 1.277 178.160 176.870 0.022 0.000 1.046 180 L CA -0.624 54.246 54.840 0.050 0.000 0.805 180 L CB 1.275 43.349 42.059 0.024 0.000 1.193 180 L HN 0.046 nan 8.230 nan 0.000 0.426 181 K N 0.912 121.321 120.400 0.015 0.000 2.031 181 K HA -0.018 4.303 4.320 0.000 0.000 0.205 181 K C 0.681 177.282 176.600 0.002 0.000 1.049 181 K CA 0.873 57.165 56.287 0.009 0.000 0.939 181 K CB 0.188 32.693 32.500 0.008 0.000 0.717 181 K HN 0.491 nan 8.250 nan 0.000 0.438 182 S N 0.506 116.205 115.700 -0.003 0.000 2.521 182 S HA 0.381 4.851 4.470 0.000 0.000 0.295 182 S C -2.684 171.900 174.600 -0.027 0.000 1.098 182 S CA -1.912 56.284 58.200 -0.006 0.000 0.999 182 S CB 1.403 64.602 63.200 -0.002 0.000 1.034 182 S HN -0.173 nan 8.310 nan 0.000 0.483 183 P HA 0.109 nan 4.420 nan 0.000 0.270 183 P C -0.805 176.414 177.300 -0.135 0.000 1.216 183 P CA -0.191 62.824 63.100 -0.142 0.000 0.788 183 P CB 0.269 31.846 31.700 -0.206 0.000 0.883 184 I N 0.889 121.337 120.570 -0.203 0.000 2.437 184 I HA 0.334 4.504 4.170 0.000 0.000 0.298 184 I C 0.480 176.516 176.117 -0.135 0.000 0.984 184 I CA -0.179 61.041 61.300 -0.132 0.000 1.214 184 I CB 1.048 38.977 38.000 -0.118 0.000 1.365 184 I HN 0.371 nan 8.210 nan 0.000 0.469 185 T N 2.781 117.308 114.554 -0.044 0.000 2.881 185 T HA 0.748 5.098 4.350 0.000 0.000 0.290 185 T C -0.723 173.981 174.700 0.007 0.000 1.000 185 T CA -0.705 61.401 62.100 0.009 0.000 0.978 185 T CB 1.755 70.658 68.868 0.058 0.000 0.997 185 T HN 0.179 nan 8.240 nan 0.000 0.443 186 V N 3.008 122.929 119.914 0.010 0.000 2.531 186 V HA 0.444 4.565 4.120 0.000 0.000 0.301 186 V C -0.174 175.985 176.094 0.109 0.000 1.034 186 V CA -0.802 61.523 62.300 0.042 0.000 0.865 186 V CB 1.685 33.521 31.823 0.021 0.000 0.995 186 V HN 0.973 nan 8.190 nan 0.000 0.424 187 E N 3.074 123.359 120.200 0.142 0.000 2.250 187 E HA 0.518 4.868 4.350 0.000 0.000 0.269 187 E C -1.366 175.426 176.600 0.320 0.000 1.018 187 E CA -0.626 55.904 56.400 0.218 0.000 0.873 187 E CB 2.439 32.220 29.700 0.134 0.000 1.134 187 E HN 0.636 nan 8.360 nan 0.000 0.403 188 W N 1.355 122.775 121.300 0.200 0.000 3.274 188 W HA 0.371 5.031 4.660 0.001 0.000 0.327 188 W C -1.358 175.296 176.519 0.225 0.000 1.172 188 W CA -0.438 57.028 57.345 0.201 0.000 1.217 188 W CB 1.307 30.917 29.460 0.249 0.000 1.376 188 W HN 0.340 nan 8.180 nan 0.000 0.507 189 R N 4.109 124.215 120.500 -0.656 0.000 2.686 189 R HA 0.718 5.059 4.340 0.000 0.000 0.283 189 R C 0.314 175.984 176.300 -1.050 0.000 0.978 189 R CA -0.843 54.942 56.100 -0.525 0.000 0.897 189 R CB 1.950 32.100 30.300 -0.249 0.000 1.192 189 R HN 0.645 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.512 122.820 -0.513 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.873 52.037 -0.274 0.000 0.836 190 A CB 0.000 19.019 19.000 0.032 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486