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 3bxb_1_D DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.816 176.870 -0.090 0.000 1.165 4 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 4 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 5 I N 2.566 123.084 120.570 -0.088 0.000 2.322 5 I HA 0.243 4.415 4.170 0.004 0.000 0.292 5 I C 0.652 176.808 176.117 0.064 0.000 1.060 5 I CA 0.442 61.665 61.300 -0.128 0.000 1.309 5 I CB 0.486 38.349 38.000 -0.228 0.000 1.415 5 I HN 0.220 nan 8.210 nan 0.000 0.492 6 T N 1.511 116.082 114.554 0.028 0.000 2.944 6 T HA 0.320 4.673 4.350 0.004 0.000 0.284 6 T C 0.936 175.732 174.700 0.161 0.000 1.010 6 T CA -0.558 61.599 62.100 0.095 0.000 1.025 6 T CB 1.846 70.723 68.868 0.015 0.000 1.079 6 T HN 0.454 nan 8.240 nan 0.000 0.516 7 E N 0.796 121.094 120.200 0.163 0.000 2.393 7 E HA -0.044 4.308 4.350 0.004 0.000 0.201 7 E C -0.097 176.586 176.600 0.139 0.000 1.025 7 E CA 0.919 57.435 56.400 0.193 0.000 0.856 7 E CB -0.022 29.731 29.700 0.089 0.000 0.771 7 E HN 0.542 nan 8.360 nan 0.000 0.526 8 N N 0.132 118.878 118.700 0.076 0.000 2.500 8 N HA 0.168 4.910 4.740 0.004 0.000 0.291 8 N C -1.124 174.380 175.510 -0.010 0.000 1.092 8 N CA -0.362 52.718 53.050 0.050 0.000 0.890 8 N CB 1.464 39.952 38.487 0.002 0.000 1.466 8 N HN -0.071 nan 8.380 nan 0.000 0.507 9 M N 1.664 121.311 119.600 0.077 0.000 2.465 9 M HA 0.373 4.856 4.480 0.004 0.000 0.316 9 M C -0.234 176.146 176.300 0.132 0.000 1.121 9 M CA -0.504 54.831 55.300 0.059 0.000 0.934 9 M CB 1.517 34.179 32.600 0.103 0.000 1.692 9 M HN 0.352 nan 8.290 nan 0.000 0.444 10 H N 2.972 122.098 119.070 0.094 0.000 2.495 10 H HA 0.752 5.310 4.556 0.004 0.000 0.350 10 H C -0.240 175.107 175.328 0.032 0.000 1.202 10 H CA -0.246 55.833 56.048 0.051 0.000 1.322 10 H CB 1.374 31.145 29.762 0.014 0.000 1.544 10 H HN 0.642 nan 8.280 nan 0.000 0.565 11 M N -0.008 119.652 119.600 0.100 0.000 2.421 11 M HA 0.543 5.026 4.480 0.004 0.000 0.287 11 M C -1.616 174.591 176.300 -0.156 0.000 1.183 11 M CA -0.912 54.334 55.300 -0.090 0.000 0.916 11 M CB 2.972 35.467 32.600 -0.175 0.000 1.701 11 M HN 0.189 nan 8.290 nan 0.000 0.470 12 K N 2.391 122.651 120.400 -0.233 0.000 2.259 12 K HA 0.822 5.144 4.320 0.004 0.000 0.252 12 K C -1.753 174.636 176.600 -0.352 0.000 0.936 12 K CA -0.801 55.322 56.287 -0.273 0.000 0.810 12 K CB 3.332 35.690 32.500 -0.236 0.000 1.143 12 K HN 0.803 nan 8.250 nan 0.000 0.427 13 L N 2.694 123.696 121.223 -0.368 0.000 2.386 13 L HA 0.518 4.860 4.340 0.004 0.000 0.271 13 L C -1.805 174.812 176.870 -0.422 0.000 0.993 13 L CA -0.657 54.074 54.840 -0.182 0.000 0.819 13 L CB 1.143 43.319 42.059 0.194 0.000 1.294 13 L HN 0.549 nan 8.230 nan 0.000 0.414 14 Y N 5.331 125.711 120.300 0.134 0.000 2.350 14 Y HA 0.653 5.205 4.550 0.003 0.000 0.338 14 Y C -0.085 175.852 175.900 0.062 0.000 0.961 14 Y CA -0.699 57.458 58.100 0.095 0.000 1.100 14 Y CB 1.911 40.403 38.460 0.053 0.000 1.179 14 Y HN 0.484 nan 8.280 nan 0.000 0.454 15 M N 4.565 124.270 119.600 0.176 0.000 2.446 15 M HA 0.500 4.982 4.480 0.004 0.000 0.294 15 M C -1.686 174.595 176.300 -0.031 0.000 1.158 15 M CA -0.353 54.972 55.300 0.042 0.000 0.899 15 M CB 2.724 35.323 32.600 -0.001 0.000 1.687 15 M HN 0.936 nan 8.290 nan 0.000 0.455 16 E N 3.259 123.359 120.200 -0.166 0.000 2.429 16 E HA 0.916 5.268 4.350 0.004 0.000 0.276 16 E C -1.080 175.185 176.600 -0.558 0.000 0.953 16 E CA -0.844 55.331 56.400 -0.375 0.000 0.787 16 E CB 2.772 32.348 29.700 -0.207 0.000 1.307 16 E HN 0.909 nan 8.360 nan 0.000 0.458 17 G N 0.222 108.455 108.800 -0.946 0.000 2.335 17 G HA2 0.419 4.382 3.960 0.004 0.000 0.291 17 G HA3 0.419 4.382 3.960 0.004 0.000 0.291 17 G C -1.398 173.139 174.900 -0.604 0.000 1.261 17 G CA -0.300 44.401 45.100 -0.665 0.000 0.871 17 G HN 0.565 nan 8.290 nan 0.000 0.491 18 T N -0.357 114.118 114.554 -0.132 0.000 2.952 18 T HA 0.612 4.964 4.350 0.004 0.000 0.305 18 T C -1.184 173.627 174.700 0.186 0.000 1.064 18 T CA -0.367 61.816 62.100 0.139 0.000 1.008 18 T CB 1.996 70.930 68.868 0.109 0.000 1.078 18 T HN 0.885 nan 8.240 nan 0.000 0.459 19 V N 3.662 123.685 119.914 0.183 0.000 2.483 19 V HA 0.419 4.542 4.120 0.004 0.000 0.297 19 V C -0.279 175.827 176.094 0.020 0.000 1.027 19 V CA -1.100 61.137 62.300 -0.106 0.000 0.855 19 V CB 1.351 32.630 31.823 -0.907 0.000 0.995 19 V HN 1.003 nan 8.190 nan 0.000 0.424 20 N N 4.469 123.217 118.700 0.080 0.000 2.714 20 N HA -0.194 4.548 4.740 0.004 0.000 0.253 20 N C 0.434 176.032 175.510 0.146 0.000 1.024 20 N CA 0.956 54.075 53.050 0.116 0.000 0.726 20 N CB -1.116 37.438 38.487 0.112 0.000 0.908 20 N HN 0.840 nan 8.380 nan 0.000 0.542 21 N N -0.659 118.125 118.700 0.140 0.000 2.721 21 N HA -0.279 4.463 4.740 0.004 0.000 0.249 21 N C -0.936 174.706 175.510 0.221 0.000 1.072 21 N CA 1.075 54.214 53.050 0.148 0.000 0.710 21 N CB -1.052 37.497 38.487 0.103 0.000 0.993 21 N HN 0.685 nan 8.380 nan 0.000 0.547 22 H N 0.422 119.612 119.070 0.199 0.000 2.860 22 H HA 0.121 4.680 4.556 0.004 0.000 0.312 22 H C -0.402 175.156 175.328 0.384 0.000 0.995 22 H CA -0.348 55.865 56.048 0.275 0.000 1.311 22 H CB 0.707 30.656 29.762 0.311 0.000 1.478 22 H HN 0.253 nan 8.280 nan 0.000 0.508 23 H N 6.154 125.228 119.070 0.006 0.000 2.707 23 H HA 0.174 4.731 4.556 0.003 0.000 0.359 23 H C -0.926 174.534 175.328 0.220 0.000 1.113 23 H CA 0.285 56.364 56.048 0.051 0.000 1.422 23 H CB 0.528 30.254 29.762 -0.060 0.000 1.443 23 H HN 0.529 nan 8.280 nan 0.000 0.591 24 F N 0.855 120.468 119.950 -0.561 0.000 2.713 24 F HA 0.581 5.109 4.527 0.002 0.000 0.311 24 F C -1.957 173.617 175.800 -0.376 0.000 1.141 24 F CA -1.170 56.654 58.000 -0.294 0.000 0.939 24 F CB 1.389 40.415 39.000 0.044 0.000 1.325 24 F HN 0.303 nan 8.300 nan 0.000 0.453 25 K N 1.675 122.080 120.400 0.008 0.000 2.501 25 K HA 0.730 5.053 4.320 0.004 0.000 0.252 25 K C -1.944 174.776 176.600 0.200 0.000 0.934 25 K CA -0.642 55.651 56.287 0.011 0.000 0.797 25 K CB 2.355 34.865 32.500 0.017 0.000 1.270 25 K HN 0.846 nan 8.250 nan 0.000 0.431 26 C N 1.170 120.609 119.300 0.232 0.000 2.712 26 C HA 0.710 5.172 4.460 0.004 0.000 0.308 26 C C -0.143 174.999 174.990 0.254 0.000 1.201 26 C CA -0.473 58.726 59.018 0.302 0.000 1.554 26 C CB 1.855 29.902 27.740 0.512 0.000 2.117 26 C HN 0.951 nan 8.230 nan 0.000 0.480 27 T N -0.325 114.351 114.554 0.204 0.000 2.901 27 T HA 0.916 5.269 4.350 0.004 0.000 0.293 27 T C -0.712 174.050 174.700 0.104 0.000 1.084 27 T CA -0.443 61.732 62.100 0.125 0.000 1.008 27 T CB 1.746 70.660 68.868 0.075 0.000 1.170 27 T HN 1.161 nan 8.240 nan 0.000 0.509 28 S N 0.089 115.805 115.700 0.028 0.000 2.537 28 S HA 0.695 5.167 4.470 0.004 0.000 0.271 28 S C -1.676 172.888 174.600 -0.060 0.000 1.148 28 S CA -0.960 57.246 58.200 0.009 0.000 0.868 28 S CB 1.924 65.171 63.200 0.078 0.000 1.115 28 S HN 0.891 nan 8.310 nan 0.000 0.461 29 E N 0.027 120.192 120.200 -0.058 0.000 2.293 29 E HA 0.771 5.123 4.350 0.004 0.000 0.270 29 E C -0.125 176.436 176.600 -0.065 0.000 0.879 29 E CA -0.891 55.459 56.400 -0.082 0.000 0.756 29 E CB 2.255 31.901 29.700 -0.091 0.000 1.208 29 E HN 1.003 nan 8.360 nan 0.000 0.428 30 G N 1.216 109.979 108.800 -0.063 0.000 2.619 30 G HA2 0.557 4.519 3.960 0.004 0.000 0.305 30 G HA3 0.557 4.519 3.960 0.004 0.000 0.305 30 G C -1.563 173.342 174.900 0.008 0.000 1.330 30 G CA -0.652 44.421 45.100 -0.046 0.000 0.789 30 G HN 0.436 nan 8.290 nan 0.000 0.487 31 E N -1.164 119.040 120.200 0.007 0.000 2.449 31 E HA 0.770 5.122 4.350 0.004 0.000 0.278 31 E C -0.325 176.219 176.600 -0.093 0.000 0.992 31 E CA -0.473 55.976 56.400 0.082 0.000 0.807 31 E CB 1.497 31.360 29.700 0.272 0.000 1.350 31 E HN 1.620 nan 8.360 nan 0.000 0.462 32 G N -0.063 108.741 108.800 0.008 0.000 2.619 32 G HA2 0.502 4.464 3.960 0.004 0.000 0.305 32 G HA3 0.502 4.464 3.960 0.004 0.000 0.305 32 G C -1.479 173.604 174.900 0.304 0.000 1.330 32 G CA -0.932 44.166 45.100 -0.003 0.000 0.789 32 G HN 0.263 nan 8.290 nan 0.000 0.487 33 K N 1.364 121.944 120.400 0.299 0.000 2.478 33 K HA 0.280 4.603 4.320 0.004 0.000 0.236 33 K C -2.031 174.745 176.600 0.294 0.000 1.021 33 K CA -1.586 54.865 56.287 0.274 0.000 1.010 33 K CB 2.754 35.366 32.500 0.186 0.000 1.331 33 K HN 0.043 nan 8.250 nan 0.000 0.470 34 P HA -0.192 nan 4.420 nan 0.000 0.216 34 P C 0.614 177.797 177.300 -0.194 0.000 1.157 34 P CA 1.506 64.485 63.100 -0.202 0.000 0.880 34 P CB 0.066 31.393 31.700 -0.622 0.000 0.791 35 Y N -0.797 119.541 120.300 0.064 0.000 2.519 35 Y HA 0.009 4.561 4.550 0.005 0.000 0.287 35 Y C 2.136 178.083 175.900 0.078 0.000 1.128 35 Y CA 0.761 58.899 58.100 0.064 0.000 1.282 35 Y CB -0.677 37.806 38.460 0.039 0.000 1.027 35 Y HN 0.063 nan 8.280 nan 0.000 0.551 36 E N -0.671 119.653 120.200 0.207 0.000 2.442 36 E HA 0.112 4.465 4.350 0.004 0.000 0.195 36 E C 1.458 178.134 176.600 0.127 0.000 1.030 36 E CA 0.441 56.934 56.400 0.153 0.000 0.869 36 E CB 0.085 29.871 29.700 0.143 0.000 0.857 36 E HN 0.469 nan 8.360 nan 0.000 0.505 37 G N 2.362 111.243 108.800 0.135 0.000 2.176 37 G HA2 -0.281 3.681 3.960 0.004 0.000 0.252 37 G HA3 -0.281 3.681 3.960 0.004 0.000 0.252 37 G C 0.278 175.231 174.900 0.088 0.000 1.024 37 G CA 0.700 45.869 45.100 0.114 0.000 0.755 37 G HN 0.331 nan 8.290 nan 0.000 0.507 38 T N -2.580 112.031 114.554 0.095 0.000 2.887 38 T HA 0.793 5.145 4.350 0.004 0.000 0.288 38 T C -0.566 174.040 174.700 -0.156 0.000 1.021 38 T CA 0.169 62.250 62.100 -0.033 0.000 1.000 38 T CB 2.513 71.434 68.868 0.089 0.000 1.034 38 T HN 1.244 nan 8.240 nan 0.000 0.467 39 Q N 0.510 120.044 119.800 -0.443 0.000 2.534 39 Q HA 0.707 5.050 4.340 0.004 0.000 0.290 39 Q C -1.623 174.112 176.000 -0.441 0.000 0.991 39 Q CA -1.096 54.410 55.803 -0.494 0.000 0.783 39 Q CB 1.868 30.149 28.738 -0.761 0.000 1.470 39 Q HN 0.585 nan 8.270 nan 0.000 0.406 40 T N 1.153 115.567 114.554 -0.234 0.000 2.912 40 T HA 0.684 5.036 4.350 0.004 0.000 0.299 40 T C -1.158 173.489 174.700 -0.087 0.000 1.052 40 T CA -0.579 61.475 62.100 -0.076 0.000 0.996 40 T CB 1.400 70.296 68.868 0.047 0.000 1.070 40 T HN 0.543 nan 8.240 nan 0.000 0.465 41 M N 2.162 121.732 119.600 -0.051 0.000 2.386 41 M HA 0.496 4.978 4.480 0.004 0.000 0.293 41 M C -0.959 175.301 176.300 -0.066 0.000 1.120 41 M CA -0.643 54.628 55.300 -0.049 0.000 0.909 41 M CB 2.589 35.176 32.600 -0.020 0.000 1.661 41 M HN 0.338 nan 8.290 nan 0.000 0.452 42 R N 3.349 123.812 120.500 -0.061 0.000 2.295 42 R HA 0.701 5.044 4.340 0.004 0.000 0.324 42 R C -1.267 174.991 176.300 -0.071 0.000 0.968 42 R CA -0.333 55.729 56.100 -0.063 0.000 0.837 42 R CB 1.215 31.494 30.300 -0.034 0.000 1.133 42 R HN 0.581 nan 8.270 nan 0.000 0.450 43 I N 2.377 122.877 120.570 -0.118 0.000 2.474 43 I HA 0.358 4.530 4.170 0.004 0.000 0.294 43 I C -0.209 175.861 176.117 -0.079 0.000 1.005 43 I CA -0.743 60.473 61.300 -0.140 0.000 1.113 43 I CB 1.954 39.732 38.000 -0.369 0.000 1.289 43 I HN 0.302 nan 8.210 nan 0.000 0.436 44 K N 4.768 125.149 120.400 -0.032 0.000 2.323 44 K HA 0.545 4.867 4.320 0.004 0.000 0.259 44 K C -1.136 175.428 176.600 -0.059 0.000 0.947 44 K CA -0.746 55.460 56.287 -0.136 0.000 0.819 44 K CB 2.471 34.941 32.500 -0.051 0.000 1.109 44 K HN 0.290 nan 8.250 nan 0.000 0.429 45 V N 4.597 124.423 119.914 -0.146 0.000 2.427 45 V HA 0.000 4.123 4.120 0.004 0.000 0.268 45 V C 1.179 177.246 176.094 -0.045 0.000 1.046 45 V CA -0.150 62.149 62.300 -0.001 0.000 0.970 45 V CB 0.774 32.593 31.823 -0.007 0.000 1.001 45 V HN 0.741 nan 8.190 nan 0.000 0.476 46 V N 1.517 121.460 119.914 0.049 0.000 3.263 46 V HA 0.385 4.508 4.120 0.004 0.000 0.248 46 V C 0.618 176.752 176.094 0.066 0.000 1.145 46 V CA 0.471 62.797 62.300 0.044 0.000 1.107 46 V CB 0.000 31.867 31.823 0.072 0.000 0.797 46 V HN 0.750 nan 8.190 nan 0.000 0.467 47 E N -0.092 120.166 120.200 0.098 0.000 2.248 47 E HA 0.603 4.956 4.350 0.004 0.000 0.267 47 E C 0.457 177.147 176.600 0.150 0.000 0.877 47 E CA -0.139 56.328 56.400 0.112 0.000 0.759 47 E CB 1.757 31.533 29.700 0.126 0.000 1.182 47 E HN 0.507 nan 8.360 nan 0.000 0.418 48 G N 2.109 110.999 108.800 0.150 0.000 2.137 48 G HA2 -0.204 3.758 3.960 0.004 0.000 0.237 48 G HA3 -0.204 3.758 3.960 0.004 0.000 0.237 48 G C 0.290 175.331 174.900 0.235 0.000 1.002 48 G CA -0.130 45.105 45.100 0.224 0.000 0.702 48 G HN 0.701 nan 8.290 nan 0.000 0.515 49 G N -0.056 108.805 108.800 0.100 0.000 2.412 49 G HA2 0.737 4.700 3.960 0.004 0.000 0.318 49 G HA3 0.737 4.700 3.960 0.004 0.000 0.318 49 G C -1.508 173.395 174.900 0.003 0.000 1.146 49 G CA -0.766 44.339 45.100 0.008 0.000 0.882 49 G HN 0.275 nan 8.290 nan 0.000 0.501 50 P HA 0.360 nan 4.420 nan 0.000 0.277 50 P C -0.201 176.976 177.300 -0.205 0.000 1.240 50 P CA -0.653 62.378 63.100 -0.115 0.000 0.798 50 P CB 0.965 32.602 31.700 -0.107 0.000 0.979 51 L N 3.257 124.260 121.223 -0.366 0.000 2.426 51 L HA 0.203 4.546 4.340 0.004 0.000 0.271 51 L C -1.212 175.247 176.870 -0.684 0.000 1.169 51 L CA -1.361 53.049 54.840 -0.717 0.000 0.836 51 L CB 0.154 41.422 42.059 -1.318 0.000 1.112 51 L HN 0.348 nan 8.230 nan 0.000 0.465 52 P HA 0.012 nan 4.420 nan 0.000 0.253 52 P C -0.688 176.484 177.300 -0.212 0.000 1.281 52 P CA 0.408 63.286 63.100 -0.369 0.000 0.792 52 P CB -0.267 31.245 31.700 -0.312 0.000 1.193 53 F N -2.360 117.437 119.950 -0.255 0.000 2.613 53 F HA 0.794 5.325 4.527 0.007 0.000 0.314 53 F C -0.513 175.154 175.800 -0.222 0.000 1.075 53 F CA -2.534 55.311 58.000 -0.258 0.000 0.945 53 F CB 0.426 39.218 39.000 -0.347 0.000 1.310 53 F HN -0.206 nan 8.300 nan 0.000 0.467 54 A N 1.976 124.821 122.820 0.042 0.000 2.548 54 A HA 0.129 4.451 4.320 0.004 0.000 0.247 54 A C 0.626 178.274 177.584 0.106 0.000 1.067 54 A CA -0.111 51.936 52.037 0.016 0.000 0.757 54 A CB -0.629 18.353 19.000 -0.030 0.000 0.996 54 A HN 0.974 nan 8.150 nan 0.000 0.504 55 F N 1.690 121.611 119.950 -0.049 0.000 2.202 55 F HA -0.189 4.341 4.527 0.005 0.000 0.301 55 F C 1.626 177.524 175.800 0.162 0.000 1.082 55 F CA 2.295 60.311 58.000 0.028 0.000 1.313 55 F CB 0.105 39.093 39.000 -0.021 0.000 1.024 55 F HN 0.721 nan 8.300 nan 0.000 0.495 56 D N 0.786 121.359 120.400 0.287 0.000 2.203 56 D HA -0.243 4.399 4.640 0.004 0.000 0.199 56 D C 2.237 178.843 176.300 0.509 0.000 0.997 56 D CA 1.906 56.096 54.000 0.316 0.000 0.863 56 D CB -0.559 40.181 40.800 -0.098 0.000 0.928 56 D HN 0.594 nan 8.370 nan 0.000 0.458 57 I N -2.242 118.503 120.570 0.292 0.000 2.830 57 I HA -0.092 4.080 4.170 0.004 0.000 0.263 57 I C 1.762 178.013 176.117 0.224 0.000 1.230 57 I CA 0.770 62.271 61.300 0.335 0.000 1.480 57 I CB -0.234 37.768 38.000 0.004 0.000 1.095 57 I HN -0.113 nan 8.210 nan 0.000 0.455 58 L N 1.069 122.337 121.223 0.076 0.000 2.446 58 L HA 0.259 4.602 4.340 0.004 0.000 0.219 58 L C 2.945 179.918 176.870 0.172 0.000 1.116 58 L CA 0.556 55.395 54.840 -0.002 0.000 0.844 58 L CB -0.598 41.325 42.059 -0.225 0.000 0.970 58 L HN 0.263 nan 8.230 nan 0.000 0.457 59 A N 1.045 124.068 122.820 0.338 0.000 1.917 59 A HA -0.260 4.063 4.320 0.004 0.000 0.219 59 A C 2.372 180.136 177.584 0.301 0.000 1.182 59 A CA 2.549 54.871 52.037 0.475 0.000 0.633 59 A CB -1.028 18.324 19.000 0.587 0.000 0.819 59 A HN 0.506 nan 8.150 nan 0.000 0.448 60 T N -3.742 110.868 114.554 0.093 0.000 3.160 60 T HA 0.111 4.464 4.350 0.004 0.000 0.257 60 T C 1.422 176.120 174.700 -0.003 0.000 1.147 60 T CA 1.219 63.287 62.100 -0.054 0.000 1.064 60 T CB 0.020 68.753 68.868 -0.224 0.000 0.949 60 T HN 0.221 nan 8.240 nan 0.000 0.526 61 S N 0.011 115.762 115.700 0.085 0.000 2.535 61 S HA 0.406 4.878 4.470 0.004 0.000 0.214 61 S C 0.098 174.734 174.600 0.061 0.000 0.980 61 S CA -0.550 57.730 58.200 0.134 0.000 0.907 61 S CB -0.117 63.083 63.200 -0.001 0.000 0.790 61 S HN 0.494 nan 8.310 nan 0.000 0.510 67 K N 0.492 120.952 120.400 0.100 0.000 2.283 67 K HA -0.010 4.312 4.320 0.004 0.000 0.202 67 K C 1.748 178.226 176.600 -0.203 0.000 1.048 67 K CA 1.387 57.471 56.287 -0.339 0.000 0.948 67 K CB -0.836 31.005 32.500 -1.099 0.000 0.742 67 K HN 0.545 nan 8.250 nan 0.000 0.458 68 T N 1.070 115.749 114.554 0.209 0.000 2.803 68 T HA -0.112 4.240 4.350 0.004 0.000 0.269 68 T C 0.830 175.441 174.700 -0.147 0.000 1.052 68 T CA 0.974 63.150 62.100 0.126 0.000 1.136 68 T CB -0.258 68.723 68.868 0.189 0.000 0.864 68 T HN 0.116 nan 8.240 nan 0.000 0.467 69 F N 1.298 121.283 119.950 0.059 0.000 2.954 69 F HA 0.420 4.949 4.527 0.004 0.000 0.300 69 F C 0.163 175.950 175.800 -0.021 0.000 1.206 69 F CA -0.523 57.480 58.000 0.005 0.000 1.345 69 F CB -0.572 38.442 39.000 0.024 0.000 1.206 69 F HN 0.046 nan 8.300 nan 0.000 0.537 70 I N 0.701 121.334 120.570 0.105 0.000 2.362 70 I HA 0.157 4.329 4.170 0.004 0.000 0.289 70 I C 0.147 176.330 176.117 0.110 0.000 0.994 70 I CA -0.950 60.391 61.300 0.069 0.000 1.158 70 I CB 1.106 39.114 38.000 0.013 0.000 1.315 70 I HN 0.011 nan 8.210 nan 0.000 0.451 71 N N 5.718 124.449 118.700 0.051 0.000 2.400 71 N HA -0.039 4.704 4.740 0.004 0.000 0.278 71 N C -0.501 175.019 175.510 0.018 0.000 1.247 71 N CA 0.152 53.247 53.050 0.076 0.000 0.970 71 N CB -0.032 38.497 38.487 0.069 0.000 1.312 71 N HN 0.393 nan 8.380 nan 0.000 0.488 72 H N 1.612 120.700 119.070 0.029 0.000 3.067 72 H HA 0.076 4.634 4.556 0.004 0.000 0.265 72 H C 1.476 176.800 175.328 -0.007 0.000 1.234 72 H CA -0.019 56.019 56.048 -0.017 0.000 1.452 72 H CB 0.597 30.323 29.762 -0.059 0.000 1.527 72 H HN 0.554 nan 8.280 nan 0.000 0.486 73 T N 0.476 115.049 114.554 0.031 0.000 2.634 73 T HA -0.133 4.220 4.350 0.004 0.000 0.243 73 T C 0.918 175.642 174.700 0.040 0.000 1.121 73 T CA 0.248 62.373 62.100 0.041 0.000 1.315 73 T CB -0.196 68.687 68.868 0.024 0.000 0.944 73 T HN 0.569 nan 8.240 nan 0.000 0.402 74 Q N 2.400 122.214 119.800 0.023 0.000 3.004 74 Q HA 0.442 4.785 4.340 0.004 0.000 0.256 74 Q C 0.744 176.790 176.000 0.076 0.000 1.387 74 Q CA 0.008 55.848 55.803 0.061 0.000 0.962 74 Q CB -0.721 28.080 28.738 0.105 0.000 1.676 74 Q HN 0.802 nan 8.270 nan 0.000 0.568 75 G N 2.670 111.505 108.800 0.058 0.000 2.266 75 G HA2 -0.262 3.701 3.960 0.004 0.000 0.269 75 G HA3 -0.262 3.701 3.960 0.004 0.000 0.269 75 G C -0.166 174.767 174.900 0.055 0.000 0.863 75 G CA 0.026 45.159 45.100 0.056 0.000 1.268 75 G HN 0.621 nan 8.290 nan 0.000 0.426 76 I N 2.126 122.672 120.570 -0.041 0.000 2.330 76 I HA 0.213 4.386 4.170 0.004 0.000 0.289 76 I C -1.834 174.184 176.117 -0.165 0.000 1.001 76 I CA -2.438 58.745 61.300 -0.194 0.000 1.193 76 I CB 1.721 39.409 38.000 -0.520 0.000 1.345 76 I HN -0.006 nan 8.210 nan 0.000 0.461 77 P HA -0.113 nan 4.420 nan 0.000 0.259 77 P C -0.619 176.520 177.300 -0.267 0.000 1.163 77 P CA 0.309 63.326 63.100 -0.138 0.000 0.760 77 P CB 0.341 31.996 31.700 -0.075 0.000 0.762 78 D N 3.303 123.518 120.400 -0.308 0.000 2.485 78 D HA 0.066 4.709 4.640 0.004 0.000 0.221 78 D C 0.820 176.899 176.300 -0.368 0.000 1.112 78 D CA -0.616 53.053 54.000 -0.552 0.000 0.911 78 D CB -0.139 40.364 40.800 -0.496 0.000 1.019 78 D HN 0.156 nan 8.370 nan 0.000 0.516 79 F N 3.213 122.808 119.950 -0.591 0.000 2.087 79 F HA -0.274 4.256 4.527 0.004 0.000 0.299 79 F C 1.173 176.532 175.800 -0.736 0.000 1.100 79 F CA 1.802 59.385 58.000 -0.693 0.000 1.226 79 F CB -0.150 38.273 39.000 -0.962 0.000 0.983 79 F HN 0.297 nan 8.300 nan 0.000 0.479 80 F N 0.250 120.029 119.950 -0.286 0.000 2.098 80 F HA -0.077 4.452 4.527 0.004 0.000 0.294 80 F C 2.397 178.123 175.800 -0.123 0.000 1.107 80 F CA 1.416 59.124 58.000 -0.486 0.000 1.234 80 F CB -1.064 37.599 39.000 -0.561 0.000 1.002 80 F HN -0.248 nan 8.300 nan 0.000 0.472 81 K N 0.271 120.733 120.400 0.103 0.000 2.057 81 K HA -0.193 4.129 4.320 0.004 0.000 0.207 81 K C 1.950 178.649 176.600 0.165 0.000 1.049 81 K CA 1.499 57.892 56.287 0.177 0.000 0.931 81 K CB -0.368 32.133 32.500 0.003 0.000 0.714 81 K HN 0.364 nan 8.250 nan 0.000 0.440 82 Q N -0.010 119.766 119.800 -0.039 0.000 2.500 82 Q HA -0.034 4.308 4.340 0.004 0.000 0.213 82 Q C 1.541 177.467 176.000 -0.124 0.000 0.974 82 Q CA 0.658 56.415 55.803 -0.077 0.000 0.918 82 Q CB 0.211 28.850 28.738 -0.164 0.000 0.980 82 Q HN 0.147 nan 8.270 nan 0.000 0.505 83 S N -0.181 115.396 115.700 -0.206 0.000 2.527 83 S HA 0.058 4.531 4.470 0.004 0.000 0.222 83 S C 0.135 174.554 174.600 -0.301 0.000 0.985 83 S CA 0.168 58.147 58.200 -0.369 0.000 0.921 83 S CB 0.139 63.028 63.200 -0.518 0.000 0.772 83 S HN 0.169 nan 8.310 nan 0.000 0.529 84 F N 1.955 121.912 119.950 0.012 0.000 2.370 84 F HA 0.314 4.843 4.527 0.004 0.000 0.324 84 F C -1.179 174.624 175.800 0.005 0.000 1.116 84 F CA -2.169 55.850 58.000 0.032 0.000 1.123 84 F CB 0.232 39.262 39.000 0.051 0.000 1.238 84 F HN -0.112 nan 8.300 nan 0.000 0.536 85 P HA -0.029 nan 4.420 nan 0.000 0.241 85 P C 0.651 178.055 177.300 0.173 0.000 1.191 85 P CA 0.905 64.154 63.100 0.248 0.000 0.771 85 P CB 0.246 32.027 31.700 0.136 0.000 0.929 86 E N 0.553 120.779 120.200 0.043 0.000 2.038 86 E HA 0.125 4.477 4.350 0.004 0.000 0.195 86 E C 1.244 177.801 176.600 -0.071 0.000 1.000 86 E CA 1.722 58.110 56.400 -0.020 0.000 0.803 86 E CB -0.669 28.997 29.700 -0.056 0.000 0.750 86 E HN 0.348 nan 8.360 nan 0.000 0.448 87 G N -1.028 107.617 108.800 -0.259 0.000 2.541 87 G HA2 0.086 4.049 3.960 0.004 0.000 0.686 87 G HA3 0.086 4.049 3.960 0.004 0.000 0.686 87 G C -0.825 173.943 174.900 -0.219 0.000 1.286 87 G CA -0.597 44.270 45.100 -0.389 0.000 0.894 87 G HN 0.304 nan 8.290 nan 0.000 0.575 88 F N -1.528 118.294 119.950 -0.214 0.000 2.650 88 F HA 0.952 5.481 4.527 0.003 0.000 0.320 88 F C 0.165 176.010 175.800 0.075 0.000 1.091 88 F CA -0.444 57.536 58.000 -0.034 0.000 0.962 88 F CB 1.694 40.731 39.000 0.062 0.000 1.363 88 F HN 1.174 nan 8.300 nan 0.000 0.482 89 T N -1.190 113.544 114.554 0.300 0.000 2.916 89 T HA 0.713 5.065 4.350 0.004 0.000 0.292 89 T C -1.483 173.452 174.700 0.392 0.000 1.064 89 T CA -0.660 61.512 62.100 0.120 0.000 1.011 89 T CB 2.074 70.947 68.868 0.008 0.000 1.152 89 T HN 1.168 nan 8.240 nan 0.000 0.510 90 W N 0.215 121.611 121.300 0.161 0.000 3.032 90 W HA 0.770 5.430 4.660 0.001 0.000 0.335 90 W C -1.443 175.039 176.519 -0.062 0.000 1.154 90 W CA -0.980 56.395 57.345 0.049 0.000 1.204 90 W CB 0.983 30.483 29.460 0.067 0.000 1.416 90 W HN 0.736 nan 8.180 nan 0.000 0.521 91 E N 2.104 122.435 120.200 0.219 0.000 2.212 91 E HA 0.591 4.943 4.350 0.004 0.000 0.268 91 E C -1.031 175.667 176.600 0.165 0.000 0.902 91 E CA -1.018 55.462 56.400 0.133 0.000 0.779 91 E CB 3.241 32.953 29.700 0.020 0.000 1.172 91 E HN 0.393 nan 8.360 nan 0.000 0.409 92 R N 1.842 122.453 120.500 0.185 0.000 2.626 92 R HA 0.517 4.859 4.340 0.004 0.000 0.274 92 R C -2.039 174.299 176.300 0.064 0.000 1.031 92 R CA -0.699 55.454 56.100 0.089 0.000 0.898 92 R CB 2.025 32.381 30.300 0.094 0.000 1.222 92 R HN 0.383 nan 8.270 nan 0.000 0.455 93 V N 3.664 123.587 119.914 0.015 0.000 2.409 93 V HA 0.537 4.660 4.120 0.004 0.000 0.291 93 V C -1.110 174.983 176.094 -0.000 0.000 1.020 93 V CA -0.069 62.244 62.300 0.020 0.000 0.848 93 V CB 1.913 33.742 31.823 0.010 0.000 0.990 93 V HN 0.871 nan 8.190 nan 0.000 0.430 94 T N 5.224 119.795 114.554 0.028 0.000 2.771 94 T HA 0.493 4.845 4.350 0.004 0.000 0.281 94 T C -0.176 174.536 174.700 0.020 0.000 0.982 94 T CA -0.221 61.872 62.100 -0.011 0.000 0.978 94 T CB 1.155 70.040 68.868 0.027 0.000 0.930 94 T HN 0.777 nan 8.240 nan 0.000 0.447 95 T N 3.607 118.122 114.554 -0.065 0.000 2.770 95 T HA 0.436 4.789 4.350 0.004 0.000 0.283 95 T C -0.834 173.811 174.700 -0.091 0.000 0.988 95 T CA -0.504 61.578 62.100 -0.030 0.000 0.957 95 T CB 0.337 69.185 68.868 -0.034 0.000 0.930 95 T HN 0.382 nan 8.240 nan 0.000 0.443 96 Y N 1.540 121.821 120.300 -0.033 0.000 2.308 96 Y HA 0.233 4.783 4.550 0.000 0.000 0.329 96 Y C 1.782 177.680 175.900 -0.004 0.000 1.111 96 Y CA -0.775 57.339 58.100 0.023 0.000 1.179 96 Y CB 0.853 39.343 38.460 0.049 0.000 1.201 96 Y HN 0.719 nan 8.280 nan 0.000 0.483 97 E N 0.894 121.173 120.200 0.133 0.000 2.209 97 E HA -0.222 4.131 4.350 0.004 0.000 0.196 97 E C 0.984 177.630 176.600 0.078 0.000 0.993 97 E CA 1.438 57.886 56.400 0.080 0.000 0.819 97 E CB 0.121 29.861 29.700 0.067 0.000 0.745 97 E HN 0.744 nan 8.360 nan 0.000 0.477 98 D N -1.452 119.015 120.400 0.112 0.000 2.340 98 D HA 0.002 4.644 4.640 0.004 0.000 0.220 98 D C 1.259 177.574 176.300 0.025 0.000 1.039 98 D CA 0.985 55.028 54.000 0.071 0.000 0.866 98 D CB 0.712 41.566 40.800 0.089 0.000 0.913 98 D HN 0.211 nan 8.370 nan 0.000 0.523 99 G N -0.709 108.087 108.800 -0.006 0.000 3.709 99 G HA2 -0.047 3.915 3.960 0.004 0.000 0.196 99 G HA3 -0.047 3.915 3.960 0.004 0.000 0.196 99 G C 0.738 175.491 174.900 -0.245 0.000 1.177 99 G CA -0.086 44.961 45.100 -0.088 0.000 0.906 99 G HN 0.641 nan 8.290 nan 0.000 0.416 100 G N -0.125 108.362 108.800 -0.521 0.000 2.614 100 G HA2 0.523 4.485 3.960 0.004 0.000 0.239 100 G HA3 0.523 4.485 3.960 0.004 0.000 0.239 100 G C -0.502 173.959 174.900 -0.732 0.000 1.240 100 G CA 0.722 44.981 45.100 -1.402 0.000 0.842 100 G HN 1.151 nan 8.290 nan 0.000 0.584 101 V N 1.946 121.496 119.914 -0.606 0.000 2.612 101 V HA 0.392 4.514 4.120 0.004 0.000 0.301 101 V C -0.451 175.688 176.094 0.075 0.000 1.059 101 V CA -0.565 61.669 62.300 -0.110 0.000 0.886 101 V CB 1.701 33.482 31.823 -0.070 0.000 1.007 101 V HN 0.708 nan 8.190 nan 0.000 0.426 102 L N 5.560 126.919 121.223 0.227 0.000 2.343 102 L HA 0.757 5.100 4.340 0.004 0.000 0.278 102 L C 0.335 177.297 176.870 0.154 0.000 0.996 102 L CA 0.036 55.027 54.840 0.251 0.000 0.831 102 L CB 1.930 44.211 42.059 0.370 0.000 1.232 102 L HN 0.859 nan 8.230 nan 0.000 0.413 103 T N 2.087 116.704 114.554 0.106 0.000 2.875 103 T HA 0.879 5.232 4.350 0.004 0.000 0.284 103 T C -0.241 174.505 174.700 0.077 0.000 0.995 103 T CA -0.433 61.714 62.100 0.078 0.000 1.060 103 T CB 1.830 70.724 68.868 0.043 0.000 0.967 103 T HN 0.750 nan 8.240 nan 0.000 0.476 104 A N 2.365 125.243 122.820 0.097 0.000 2.449 104 A HA 0.846 5.169 4.320 0.004 0.000 0.302 104 A C -0.028 177.539 177.584 -0.029 0.000 1.048 104 A CA -0.990 51.087 52.037 0.066 0.000 0.708 104 A CB 1.626 20.761 19.000 0.224 0.000 1.274 104 A HN 1.281 nan 8.150 nan 0.000 0.410 105 T N -0.338 114.091 114.554 -0.208 0.000 2.881 105 T HA 0.726 5.078 4.350 0.004 0.000 0.290 105 T C -0.801 173.556 174.700 -0.572 0.000 1.000 105 T CA -0.682 61.216 62.100 -0.337 0.000 0.978 105 T CB 1.785 70.541 68.868 -0.186 0.000 0.997 105 T HN 0.739 nan 8.240 nan 0.000 0.443 106 Q N 1.428 120.696 119.800 -0.885 0.000 2.423 106 Q HA 0.475 4.818 4.340 0.004 0.000 0.278 106 Q C -2.041 173.595 176.000 -0.606 0.000 1.097 106 Q CA -0.505 54.730 55.803 -0.946 0.000 0.809 106 Q CB 2.941 30.586 28.738 -1.821 0.000 1.391 106 Q HN 0.943 nan 8.270 nan 0.000 0.428 107 D N 0.319 120.488 120.400 -0.384 0.000 2.649 107 D HA 0.435 5.077 4.640 0.004 0.000 0.249 107 D C -1.549 174.634 176.300 -0.195 0.000 1.112 107 D CA -0.080 53.774 54.000 -0.243 0.000 0.850 107 D CB 1.711 42.429 40.800 -0.136 0.000 1.399 107 D HN 0.263 nan 8.370 nan 0.000 0.503 108 T N 2.238 116.611 114.554 -0.302 0.000 2.791 108 T HA 0.580 4.932 4.350 0.004 0.000 0.288 108 T C -0.751 173.892 174.700 -0.094 0.000 0.999 108 T CA -0.663 61.296 62.100 -0.235 0.000 0.952 108 T CB 1.005 69.356 68.868 -0.860 0.000 0.938 108 T HN 0.400 nan 8.240 nan 0.000 0.444 109 S N 3.018 118.800 115.700 0.137 0.000 2.632 109 S HA 0.816 5.288 4.470 0.004 0.000 0.289 109 S C -1.325 173.430 174.600 0.258 0.000 1.115 109 S CA -1.008 57.302 58.200 0.184 0.000 0.889 109 S CB 1.639 64.898 63.200 0.098 0.000 1.116 109 S HN 0.438 nan 8.310 nan 0.000 0.486 110 L N 1.748 123.129 121.223 0.265 0.000 2.298 110 L HA 0.566 4.908 4.340 0.004 0.000 0.284 110 L C -0.768 176.158 176.870 0.094 0.000 1.013 110 L CA -0.031 54.897 54.840 0.147 0.000 0.824 110 L CB 1.138 43.267 42.059 0.117 0.000 1.221 110 L HN 0.817 nan 8.230 nan 0.000 0.418 111 Q N 3.489 123.327 119.800 0.062 0.000 2.325 111 Q HA 0.284 4.627 4.340 0.004 0.000 0.270 111 Q C -0.856 175.167 176.000 0.040 0.000 1.020 111 Q CA -0.479 55.356 55.803 0.053 0.000 0.785 111 Q CB 1.873 30.647 28.738 0.060 0.000 1.259 111 Q HN 0.692 nan 8.270 nan 0.000 0.452 112 D N 2.285 122.706 120.400 0.034 0.000 2.701 112 D HA -0.230 4.412 4.640 0.004 0.000 0.235 112 D C 0.838 177.152 176.300 0.024 0.000 1.155 112 D CA 1.672 55.690 54.000 0.029 0.000 0.649 112 D CB -1.143 39.678 40.800 0.034 0.000 1.050 112 D HN 1.088 nan 8.370 nan 0.000 0.425 113 G N -1.573 107.232 108.800 0.009 0.000 2.176 113 G HA2 -0.346 3.616 3.960 0.004 0.000 0.253 113 G HA3 -0.346 3.616 3.960 0.004 0.000 0.253 113 G C 0.527 175.421 174.900 -0.011 0.000 0.979 113 G CA 0.339 45.433 45.100 -0.010 0.000 0.641 113 G HN 0.810 nan 8.290 nan 0.000 0.530 114 C N 1.106 120.414 119.300 0.013 0.000 2.376 114 C HA 0.796 5.259 4.460 0.004 0.000 0.335 114 C C 0.756 175.741 174.990 -0.008 0.000 1.229 114 C CA -1.098 57.936 59.018 0.027 0.000 1.867 114 C CB 0.280 28.053 27.740 0.056 0.000 2.319 114 C HN 0.418 nan 8.230 nan 0.000 0.515 115 L N 6.590 127.791 121.223 -0.037 0.000 2.290 115 L HA 0.501 4.844 4.340 0.004 0.000 0.284 115 L C -0.168 176.579 176.870 -0.205 0.000 1.078 115 L CA -0.122 54.672 54.840 -0.075 0.000 0.815 115 L CB 0.671 42.697 42.059 -0.055 0.000 1.162 115 L HN 0.469 nan 8.230 nan 0.000 0.435 116 I N 3.685 124.210 120.570 -0.075 0.000 2.378 116 I HA 0.321 4.493 4.170 0.004 0.000 0.291 116 I C -0.614 175.587 176.117 0.140 0.000 0.992 116 I CA -0.638 60.649 61.300 -0.022 0.000 1.154 116 I CB 1.298 39.373 38.000 0.125 0.000 1.315 116 I HN 0.314 nan 8.210 nan 0.000 0.448 117 Y N 3.910 124.269 120.300 0.099 0.000 2.341 117 Y HA 0.405 4.958 4.550 0.004 0.000 0.338 117 Y C 0.146 176.101 175.900 0.092 0.000 0.965 117 Y CA -1.807 56.333 58.100 0.067 0.000 1.108 117 Y CB 1.255 39.769 38.460 0.090 0.000 1.180 117 Y HN 0.466 nan 8.280 nan 0.000 0.458 118 N N 1.970 120.777 118.700 0.178 0.000 2.479 118 N HA 0.619 5.361 4.740 0.004 0.000 0.261 118 N C -1.626 173.843 175.510 -0.068 0.000 0.979 118 N CA -0.382 52.723 53.050 0.090 0.000 0.930 118 N CB 1.486 40.005 38.487 0.052 0.000 1.172 118 N HN 0.246 nan 8.380 nan 0.000 0.499 119 V N 1.763 121.637 119.914 -0.067 0.000 2.604 119 V HA 0.517 4.640 4.120 0.004 0.000 0.305 119 V C -0.276 175.727 176.094 -0.151 0.000 1.043 119 V CA -0.877 61.313 62.300 -0.184 0.000 0.888 119 V CB 1.833 33.548 31.823 -0.180 0.000 0.995 119 V HN 0.463 nan 8.190 nan 0.000 0.429 120 K N 4.761 125.053 120.400 -0.179 0.000 2.345 120 K HA 0.688 5.010 4.320 0.004 0.000 0.255 120 K C -1.490 175.034 176.600 -0.125 0.000 0.934 120 K CA -0.732 55.467 56.287 -0.148 0.000 0.801 120 K CB 2.531 34.958 32.500 -0.123 0.000 1.137 120 K HN 0.417 nan 8.250 nan 0.000 0.424 121 I N 2.067 122.565 120.570 -0.120 0.000 2.530 121 I HA 0.438 4.610 4.170 0.004 0.000 0.297 121 I C -0.291 175.809 176.117 -0.028 0.000 1.011 121 I CA -0.782 60.495 61.300 -0.039 0.000 1.107 121 I CB 1.695 39.723 38.000 0.047 0.000 1.285 121 I HN 0.615 nan 8.210 nan 0.000 0.436 122 R N 2.684 123.198 120.500 0.023 0.000 2.539 122 R HA 0.581 4.923 4.340 0.004 0.000 0.295 122 R C -0.756 175.590 176.300 0.077 0.000 1.138 122 R CA -0.328 55.793 56.100 0.036 0.000 0.936 122 R CB 1.571 31.881 30.300 0.017 0.000 1.182 122 R HN 0.920 nan 8.270 nan 0.000 0.459 123 G N 2.879 111.738 108.800 0.097 0.000 2.416 123 G HA2 0.535 4.497 3.960 0.004 0.000 0.324 123 G HA3 0.535 4.497 3.960 0.004 0.000 0.324 123 G C -0.702 174.298 174.900 0.167 0.000 1.194 123 G CA -0.426 44.782 45.100 0.180 0.000 0.922 123 G HN 0.429 nan 8.290 nan 0.000 0.467 124 V N 0.446 120.436 119.914 0.128 0.000 3.074 124 V HA 0.777 4.900 4.120 0.004 0.000 0.314 124 V C 0.548 176.632 176.094 -0.017 0.000 1.117 124 V CA -0.876 61.467 62.300 0.073 0.000 1.014 124 V CB 1.715 33.555 31.823 0.029 0.000 1.057 124 V HN 0.904 nan 8.190 nan 0.000 0.438 125 N N -0.686 118.013 118.700 -0.002 0.000 2.878 125 N HA -0.201 4.541 4.740 0.004 0.000 0.247 125 N C -0.758 174.672 175.510 -0.133 0.000 1.021 125 N CA 0.977 53.984 53.050 -0.072 0.000 0.873 125 N CB -1.664 36.754 38.487 -0.115 0.000 1.128 125 N HN 0.755 nan 8.380 nan 0.000 0.571 126 F N 1.799 121.721 119.950 -0.048 0.000 2.506 126 F HA 0.272 4.808 4.527 0.014 0.000 0.371 126 F C -1.351 174.423 175.800 -0.043 0.000 1.078 126 F CA -1.409 56.546 58.000 -0.075 0.000 1.195 126 F CB 0.457 39.374 39.000 -0.139 0.000 1.099 126 F HN -0.022 nan 8.300 nan 0.000 0.548 127 P HA -0.017 nan 4.420 nan 0.000 0.267 127 P C 0.538 177.882 177.300 0.074 0.000 1.209 127 P CA 0.124 63.265 63.100 0.068 0.000 0.763 127 P CB 1.157 32.885 31.700 0.046 0.000 0.816 128 S N 2.858 118.593 115.700 0.058 0.000 2.440 128 S HA -0.192 4.281 4.470 0.004 0.000 0.238 128 S C 0.969 175.591 174.600 0.036 0.000 1.010 128 S CA 1.351 59.581 58.200 0.050 0.000 0.972 128 S CB -0.844 62.382 63.200 0.043 0.000 0.774 128 S HN 0.463 nan 8.310 nan 0.000 0.501 129 N N 0.779 119.499 118.700 0.032 0.000 2.282 129 N HA 0.393 5.135 4.740 0.004 0.000 0.240 129 N C 0.309 175.832 175.510 0.022 0.000 1.182 129 N CA 0.199 53.262 53.050 0.022 0.000 0.874 129 N CB 1.061 39.558 38.487 0.017 0.000 1.126 129 N HN 0.489 nan 8.380 nan 0.000 0.516 130 G N 0.510 109.330 108.800 0.033 0.000 2.557 130 G HA2 0.202 4.164 3.960 0.004 0.000 0.292 130 G HA3 0.202 4.164 3.960 0.004 0.000 0.292 130 G C -1.465 173.447 174.900 0.020 0.000 1.237 130 G CA -0.951 44.169 45.100 0.034 0.000 0.978 130 G HN -0.069 nan 8.290 nan 0.000 0.498 131 P HA -0.027 nan 4.420 nan 0.000 0.229 131 P C 1.729 179.010 177.300 -0.032 0.000 1.160 131 P CA 0.277 63.370 63.100 -0.013 0.000 0.777 131 P CB 0.248 31.937 31.700 -0.017 0.000 0.814 132 V N -0.241 119.654 119.914 -0.032 0.000 2.346 132 V HA -0.153 3.969 4.120 0.004 0.000 0.244 132 V C 2.553 178.608 176.094 -0.066 0.000 1.037 132 V CA 1.573 63.817 62.300 -0.094 0.000 1.029 132 V CB -0.910 30.785 31.823 -0.214 0.000 0.663 132 V HN 0.019 nan 8.190 nan 0.000 0.454 133 M N -0.776 118.810 119.600 -0.024 0.000 2.254 133 M HA -0.032 4.450 4.480 0.004 0.000 0.265 133 M C 2.044 178.338 176.300 -0.010 0.000 1.066 133 M CA 1.260 56.560 55.300 0.001 0.000 1.123 133 M CB -1.099 31.520 32.600 0.031 0.000 1.388 133 M HN 0.294 nan 8.290 nan 0.000 0.425 134 Q N 0.923 120.715 119.800 -0.014 0.000 2.472 134 Q HA 0.008 4.350 4.340 0.004 0.000 0.208 134 Q C 0.046 176.023 176.000 -0.038 0.000 0.958 134 Q CA 0.240 56.030 55.803 -0.023 0.000 0.932 134 Q CB -0.170 28.559 28.738 -0.015 0.000 1.007 134 Q HN 0.484 nan 8.270 nan 0.000 0.508 135 K N 0.353 120.725 120.400 -0.046 0.000 3.244 135 K HA -0.186 4.137 4.320 0.004 0.000 0.270 135 K C -0.069 176.498 176.600 -0.055 0.000 1.016 135 K CA 0.382 56.634 56.287 -0.058 0.000 0.754 135 K CB -0.929 31.528 32.500 -0.072 0.000 1.326 135 K HN -0.062 nan 8.250 nan 0.000 0.465 136 K N 0.690 121.058 120.400 -0.053 0.000 2.699 136 K HA 0.057 4.380 4.320 0.004 0.000 0.210 136 K C -0.038 176.520 176.600 -0.071 0.000 1.076 136 K CA 0.113 56.367 56.287 -0.054 0.000 1.109 136 K CB 0.974 33.449 32.500 -0.042 0.000 0.862 136 K HN 0.443 nan 8.250 nan 0.000 0.470 137 T N -2.840 111.662 114.554 -0.086 0.000 2.952 137 T HA 0.574 4.926 4.350 0.004 0.000 0.286 137 T C 0.210 174.838 174.700 -0.120 0.000 1.024 137 T CA -0.835 61.191 62.100 -0.124 0.000 1.029 137 T CB 1.066 69.833 68.868 -0.168 0.000 1.094 137 T HN 0.038 nan 8.240 nan 0.000 0.515 138 L N 1.461 122.596 121.223 -0.148 0.000 2.980 138 L HA 0.545 4.887 4.340 0.004 0.000 0.314 138 L C 0.878 177.676 176.870 -0.120 0.000 1.303 138 L CA -0.473 54.300 54.840 -0.111 0.000 0.785 138 L CB 0.022 42.026 42.059 -0.091 0.000 1.190 138 L HN 1.334 nan 8.230 nan 0.000 0.567 139 G N -0.559 108.128 108.800 -0.188 0.000 2.781 139 G HA2 -0.233 3.729 3.960 0.004 0.000 0.683 139 G HA3 -0.233 3.729 3.960 0.004 0.000 0.683 139 G C -1.108 173.668 174.900 -0.206 0.000 1.390 139 G CA -0.772 44.228 45.100 -0.166 0.000 0.850 139 G HN 0.197 nan 8.290 nan 0.000 0.557 140 W N 0.622 121.985 121.300 0.106 0.000 2.449 140 W HA 0.601 5.261 4.660 -0.001 0.000 0.331 140 W C 0.829 177.409 176.519 0.102 0.000 1.119 140 W CA -0.746 56.666 57.345 0.112 0.000 1.240 140 W CB 0.996 30.517 29.460 0.101 0.000 1.251 140 W HN 0.539 nan 8.180 nan 0.000 0.576 141 E N 1.147 121.583 120.200 0.394 0.000 2.371 141 E HA 0.382 4.734 4.350 0.004 0.000 0.257 141 E C 0.134 176.852 176.600 0.196 0.000 1.134 141 E CA -0.298 56.248 56.400 0.245 0.000 0.919 141 E CB 0.642 30.450 29.700 0.180 0.000 1.025 141 E HN 0.490 nan 8.360 nan 0.000 0.438 142 A N 1.230 124.122 122.820 0.119 0.000 2.448 142 A HA 0.330 4.652 4.320 0.004 0.000 0.239 142 A C 0.269 177.877 177.584 0.040 0.000 1.080 142 A CA 0.164 52.244 52.037 0.073 0.000 0.779 142 A CB 0.135 19.167 19.000 0.053 0.000 1.026 142 A HN 0.599 nan 8.150 nan 0.000 0.499 143 S N -0.475 115.228 115.700 0.004 0.000 2.651 143 S HA 0.824 5.296 4.470 0.004 0.000 0.279 143 S C -0.675 173.906 174.600 -0.030 0.000 1.148 143 S CA -0.571 57.615 58.200 -0.023 0.000 0.837 143 S CB 1.722 64.885 63.200 -0.062 0.000 1.138 143 S HN 0.810 nan 8.310 nan 0.000 0.478 144 T N 1.195 115.731 114.554 -0.030 0.000 2.879 144 T HA 0.499 4.852 4.350 0.004 0.000 0.290 144 T C -1.182 173.514 174.700 -0.008 0.000 0.993 144 T CA -0.480 61.613 62.100 -0.012 0.000 0.975 144 T CB 1.468 70.335 68.868 -0.003 0.000 0.981 144 T HN 0.718 nan 8.240 nan 0.000 0.439 145 E N 3.404 123.591 120.200 -0.021 0.000 2.197 145 E HA 0.468 4.821 4.350 0.004 0.000 0.281 145 E C -0.743 175.850 176.600 -0.012 0.000 0.995 145 E CA -0.625 55.750 56.400 -0.041 0.000 0.808 145 E CB 1.060 30.695 29.700 -0.109 0.000 1.093 145 E HN 0.542 nan 8.360 nan 0.000 0.394 146 M N 5.630 125.243 119.600 0.022 0.000 2.157 146 M HA 0.292 4.774 4.480 0.004 0.000 0.354 146 M C -1.805 174.427 176.300 -0.113 0.000 1.170 146 M CA -0.718 54.557 55.300 -0.041 0.000 1.060 146 M CB 0.450 33.121 32.600 0.117 0.000 1.615 146 M HN 0.440 nan 8.290 nan 0.000 0.460 147 L N 6.775 127.777 121.223 -0.368 0.000 2.325 147 L HA 0.620 4.962 4.340 0.004 0.000 0.278 147 L C -1.012 175.778 176.870 -0.133 0.000 1.023 147 L CA -0.432 54.204 54.840 -0.340 0.000 0.811 147 L CB 1.494 43.152 42.059 -0.668 0.000 1.249 147 L HN 0.636 nan 8.230 nan 0.000 0.431 148 Y N 0.947 121.139 120.300 -0.180 0.000 2.562 148 Y HA 0.866 5.417 4.550 0.003 0.000 0.345 148 Y C -3.021 172.825 175.900 -0.090 0.000 1.045 148 Y CA -3.570 54.464 58.100 -0.109 0.000 1.028 148 Y CB 0.917 39.326 38.460 -0.084 0.000 1.297 148 Y HN 0.319 nan 8.280 nan 0.000 0.463 149 P HA 0.618 nan 4.420 nan 0.000 0.292 149 P C -1.250 176.038 177.300 -0.020 0.000 1.287 149 P CA -0.243 62.818 63.100 -0.066 0.000 0.800 149 P CB 1.526 33.224 31.700 -0.004 0.000 0.945 150 A N 2.272 125.043 122.820 -0.081 0.000 2.465 150 A HA 0.498 4.820 4.320 0.004 0.000 0.292 150 A C -0.346 177.216 177.584 -0.036 0.000 1.041 150 A CA -0.447 51.572 52.037 -0.030 0.000 0.718 150 A CB 0.601 19.584 19.000 -0.029 0.000 1.266 150 A HN 0.563 nan 8.150 nan 0.000 0.403 151 D N 1.580 121.977 120.400 -0.004 0.000 2.772 151 D HA -0.204 4.438 4.640 0.004 0.000 0.233 151 D C 1.181 177.491 176.300 0.016 0.000 1.143 151 D CA 2.491 56.494 54.000 0.006 0.000 0.700 151 D CB -1.049 39.753 40.800 0.004 0.000 1.076 151 D HN 2.184 nan 8.370 nan 0.000 0.430 152 G N -1.085 107.727 108.800 0.020 0.000 2.180 152 G HA2 -0.222 3.741 3.960 0.004 0.000 0.263 152 G HA3 -0.222 3.741 3.960 0.004 0.000 0.263 152 G C 0.670 175.626 174.900 0.093 0.000 0.989 152 G CA 1.017 46.150 45.100 0.055 0.000 0.692 152 G HN 0.844 nan 8.290 nan 0.000 0.526 153 G N -1.514 107.279 108.800 -0.013 0.000 2.932 153 G HA2 0.733 4.695 3.960 0.004 0.000 0.283 153 G HA3 0.733 4.695 3.960 0.004 0.000 0.283 153 G C -0.603 174.063 174.900 -0.391 0.000 1.336 153 G CA -1.140 43.880 45.100 -0.134 0.000 1.056 153 G HN 0.538 nan 8.290 nan 0.000 0.522 154 L N 0.291 121.170 121.223 -0.572 0.000 2.346 154 L HA 0.472 4.814 4.340 0.004 0.000 0.276 154 L C -0.339 176.380 176.870 -0.252 0.000 1.006 154 L CA -0.588 53.954 54.840 -0.497 0.000 0.817 154 L CB 2.153 43.773 42.059 -0.733 0.000 1.272 154 L HN 0.522 nan 8.230 nan 0.000 0.421 155 E N 1.254 121.147 120.200 -0.512 0.000 2.191 155 E HA 0.551 4.903 4.350 0.004 0.000 0.274 155 E C -0.360 175.971 176.600 -0.447 0.000 0.948 155 E CA -0.593 55.487 56.400 -0.532 0.000 0.802 155 E CB 2.470 31.738 29.700 -0.720 0.000 1.137 155 E HN 0.721 nan 8.360 nan 0.000 0.397 156 G N 2.068 110.825 108.800 -0.070 0.000 2.452 156 G HA2 0.552 4.514 3.960 0.004 0.000 0.324 156 G HA3 0.552 4.514 3.960 0.004 0.000 0.324 156 G C -0.646 174.284 174.900 0.051 0.000 1.214 156 G CA -0.539 44.600 45.100 0.065 0.000 0.947 156 G HN 0.177 nan 8.290 nan 0.000 0.478 157 R N 0.213 120.762 120.500 0.080 0.000 2.673 157 R HA 0.818 5.161 4.340 0.004 0.000 0.281 157 R C -1.175 175.133 176.300 0.013 0.000 0.991 157 R CA -0.835 55.302 56.100 0.062 0.000 0.896 157 R CB 1.941 32.311 30.300 0.118 0.000 1.201 157 R HN 0.571 nan 8.270 nan 0.000 0.457 158 S N 0.652 116.338 115.700 -0.023 0.000 2.543 158 S HA 0.354 4.826 4.470 0.004 0.000 0.274 158 S C -2.001 172.560 174.600 -0.065 0.000 1.149 158 S CA -0.691 57.480 58.200 -0.049 0.000 0.866 158 S CB 1.392 64.539 63.200 -0.089 0.000 1.111 158 S HN 0.448 nan 8.310 nan 0.000 0.457 159 D N 2.791 123.157 120.400 -0.057 0.000 2.375 159 D HA 0.506 5.149 4.640 0.004 0.000 0.247 159 D C -0.777 175.492 176.300 -0.052 0.000 1.061 159 D CA -0.238 53.730 54.000 -0.054 0.000 0.834 159 D CB 1.694 42.475 40.800 -0.032 0.000 1.247 159 D HN 0.452 nan 8.370 nan 0.000 0.489 160 M N 1.168 120.743 119.600 -0.043 0.000 2.535 160 M HA 0.558 5.040 4.480 0.004 0.000 0.314 160 M C -0.707 175.728 176.300 0.225 0.000 1.153 160 M CA -0.802 54.517 55.300 0.031 0.000 0.924 160 M CB 2.506 34.991 32.600 -0.192 0.000 1.710 160 M HN 0.336 nan 8.290 nan 0.000 0.451 161 A N 2.858 125.862 122.820 0.308 0.000 2.303 161 A HA 0.763 5.086 4.320 0.004 0.000 0.320 161 A C -1.466 176.410 177.584 0.486 0.000 1.192 161 A CA -0.598 51.626 52.037 0.311 0.000 0.821 161 A CB 0.819 19.829 19.000 0.018 0.000 1.188 161 A HN 0.736 nan 8.150 nan 0.000 0.492 162 L N 2.585 123.983 121.223 0.292 0.000 2.305 162 L HA 0.479 4.821 4.340 0.004 0.000 0.284 162 L C -0.153 176.681 176.870 -0.060 0.000 1.013 162 L CA -0.292 54.449 54.840 -0.166 0.000 0.819 162 L CB 1.045 42.723 42.059 -0.635 0.000 1.227 162 L HN 0.643 nan 8.230 nan 0.000 0.417 163 K N 5.967 126.292 120.400 -0.125 0.000 2.350 163 K HA 0.432 4.754 4.320 0.004 0.000 0.279 163 K C -0.945 175.528 176.600 -0.211 0.000 1.027 163 K CA -0.246 55.900 56.287 -0.234 0.000 0.969 163 K CB 0.785 33.187 32.500 -0.164 0.000 0.954 163 K HN 0.587 nan 8.250 nan 0.000 0.474 164 L N 2.129 123.224 121.223 -0.214 0.000 2.330 164 L HA 0.351 4.693 4.340 0.004 0.000 0.271 164 L C 0.003 176.804 176.870 -0.115 0.000 1.013 164 L CA -1.482 53.275 54.840 -0.139 0.000 0.816 164 L CB 1.684 43.680 42.059 -0.107 0.000 1.287 164 L HN 0.288 nan 8.230 nan 0.000 0.435 165 V N 1.801 121.664 119.914 -0.085 0.000 2.617 165 V HA 0.192 4.314 4.120 0.004 0.000 0.304 165 V C 1.184 177.242 176.094 -0.060 0.000 1.040 165 V CA 1.617 63.877 62.300 -0.067 0.000 1.149 165 V CB 0.316 32.107 31.823 -0.053 0.000 0.914 165 V HN 1.149 nan 8.190 nan 0.000 0.487 166 G N 2.760 111.527 108.800 -0.055 0.000 2.279 166 G HA2 0.183 4.145 3.960 0.004 0.000 0.223 166 G HA3 0.183 4.145 3.960 0.004 0.000 0.223 166 G C 0.842 175.711 174.900 -0.051 0.000 1.015 166 G CA 0.004 45.078 45.100 -0.045 0.000 0.621 166 G HN 2.494 nan 8.290 nan 0.000 0.506 167 G N -1.221 107.531 108.800 -0.080 0.000 2.570 167 G HA2 0.570 4.532 3.960 0.004 0.000 0.686 167 G HA3 0.570 4.532 3.960 0.004 0.000 0.686 167 G C 0.901 175.729 174.900 -0.119 0.000 1.257 167 G CA 1.043 46.083 45.100 -0.100 0.000 0.846 167 G HN 2.692 nan 8.290 nan 0.000 0.627 168 G N -0.569 108.134 108.800 -0.162 0.000 2.707 168 G HA2 0.456 4.418 3.960 0.004 0.000 0.686 168 G HA3 0.456 4.418 3.960 0.004 0.000 0.686 168 G C -0.701 174.017 174.900 -0.304 0.000 1.315 168 G CA 0.509 45.541 45.100 -0.112 0.000 0.832 168 G HN 2.096 nan 8.290 nan 0.000 0.573 169 H N -1.401 117.681 119.070 0.020 0.000 2.821 169 H HA 0.682 5.238 4.556 0.001 0.000 0.373 169 H C -0.277 175.079 175.328 0.046 0.000 1.165 169 H CA -0.728 55.337 56.048 0.028 0.000 1.154 169 H CB 1.896 31.686 29.762 0.046 0.000 1.765 169 H HN 0.728 nan 8.280 nan 0.000 0.549 170 L N 3.281 124.613 121.223 0.182 0.000 2.280 170 L HA 0.413 4.755 4.340 0.004 0.000 0.287 170 L C -1.258 175.751 176.870 0.232 0.000 1.023 170 L CA -0.464 54.488 54.840 0.187 0.000 0.819 170 L CB 0.242 42.408 42.059 0.178 0.000 1.212 170 L HN 0.481 nan 8.230 nan 0.000 0.420 171 I N 4.570 125.249 120.570 0.182 0.000 2.499 171 I HA 0.418 4.591 4.170 0.004 0.000 0.296 171 I C 0.353 176.512 176.117 0.070 0.000 0.992 171 I CA -0.312 61.069 61.300 0.134 0.000 1.297 171 I CB 0.944 38.989 38.000 0.075 0.000 1.410 171 I HN 0.875 nan 8.210 nan 0.000 0.507 172 C N 3.885 123.177 119.300 -0.013 0.000 3.236 172 C HA 0.624 5.087 4.460 0.004 0.000 0.312 172 C C -0.493 174.407 174.990 -0.149 0.000 1.374 172 C CA -0.922 57.973 59.018 -0.205 0.000 1.455 172 C CB 2.094 29.427 27.740 -0.680 0.000 1.834 172 C HN 0.879 nan 8.230 nan 0.000 0.460 173 N N 0.469 119.073 118.700 -0.159 0.000 2.284 173 N HA 0.706 5.448 4.740 0.004 0.000 0.300 173 N C -1.941 173.497 175.510 -0.121 0.000 1.047 173 N CA -0.299 52.685 53.050 -0.109 0.000 0.821 173 N CB 1.499 39.946 38.487 -0.067 0.000 1.337 173 N HN 0.653 nan 8.380 nan 0.000 0.482 174 L N 2.689 123.846 121.223 -0.110 0.000 2.346 174 L HA 0.486 4.828 4.340 0.004 0.000 0.276 174 L C -0.200 176.625 176.870 -0.075 0.000 1.006 174 L CA -0.380 54.394 54.840 -0.110 0.000 0.817 174 L CB 1.578 43.546 42.059 -0.152 0.000 1.272 174 L HN 0.389 nan 8.230 nan 0.000 0.421 175 K N 1.990 122.350 120.400 -0.066 0.000 2.450 175 K HA 0.730 5.052 4.320 0.004 0.000 0.257 175 K C -1.014 175.528 176.600 -0.097 0.000 0.953 175 K CA -0.563 55.691 56.287 -0.054 0.000 0.844 175 K CB 1.867 34.350 32.500 -0.027 0.000 1.103 175 K HN 0.533 nan 8.250 nan 0.000 0.429 176 T N 1.129 115.589 114.554 -0.155 0.000 2.876 176 T HA 0.385 4.738 4.350 0.004 0.000 0.289 176 T C -0.486 173.969 174.700 -0.408 0.000 1.014 176 T CA -0.667 61.239 62.100 -0.322 0.000 0.986 176 T CB 1.817 70.377 68.868 -0.514 0.000 1.021 176 T HN 0.323 nan 8.240 nan 0.000 0.458 177 T N 2.742 117.044 114.554 -0.420 0.000 2.792 177 T HA 0.549 4.901 4.350 0.004 0.000 0.280 177 T C -1.305 173.184 174.700 -0.351 0.000 0.990 177 T CA -0.507 61.407 62.100 -0.309 0.000 0.960 177 T CB 0.408 69.203 68.868 -0.122 0.000 0.939 177 T HN 0.436 nan 8.240 nan 0.000 0.439 178 Y N 2.117 122.434 120.300 0.028 0.000 2.341 178 Y HA 0.599 5.151 4.550 0.005 0.000 0.338 178 Y C 0.758 176.750 175.900 0.153 0.000 0.965 178 Y CA -1.108 57.091 58.100 0.166 0.000 1.108 178 Y CB 1.367 39.869 38.460 0.071 0.000 1.180 178 Y HN 0.268 nan 8.280 nan 0.000 0.458 179 R N 1.595 122.378 120.500 0.472 0.000 2.561 179 R HA 0.475 4.817 4.340 0.004 0.000 0.297 179 R C -0.841 175.706 176.300 0.411 0.000 0.969 179 R CA -0.853 55.480 56.100 0.388 0.000 0.879 179 R CB 2.445 32.867 30.300 0.202 0.000 1.178 179 R HN 0.603 nan 8.270 nan 0.000 0.445 180 S N 1.055 116.940 115.700 0.309 0.000 2.562 180 S HA 0.162 4.634 4.470 0.004 0.000 0.275 180 S C 0.711 175.311 174.600 -0.000 0.000 1.281 180 S CA -0.429 57.760 58.200 -0.018 0.000 1.045 180 S CB 0.758 63.716 63.200 -0.403 0.000 0.962 180 S HN 0.514 nan 8.310 nan 0.000 0.503 181 K N 1.955 122.331 120.400 -0.039 0.000 2.417 181 K HA 0.132 4.455 4.320 0.004 0.000 0.196 181 K C 0.257 176.820 176.600 -0.061 0.000 1.023 181 K CA 0.130 56.394 56.287 -0.039 0.000 1.122 181 K CB 0.223 32.698 32.500 -0.041 0.000 0.850 181 K HN 0.380 nan 8.250 nan 0.000 0.521 182 K N 2.297 122.636 120.400 -0.102 0.000 2.156 182 K HA 0.204 4.526 4.320 0.004 0.000 0.271 182 K C -2.448 174.106 176.600 -0.075 0.000 0.995 182 K CA -2.284 53.945 56.287 -0.098 0.000 0.890 182 K CB 0.996 33.407 32.500 -0.148 0.000 1.073 182 K HN -0.202 nan 8.250 nan 0.000 0.454 183 P HA -0.024 nan 4.420 nan 0.000 0.271 183 P C -0.165 177.116 177.300 -0.031 0.000 1.244 183 P CA -0.000 63.082 63.100 -0.029 0.000 0.793 183 P CB 0.685 32.373 31.700 -0.019 0.000 0.984 184 A N 1.218 124.030 122.820 -0.013 0.000 1.898 184 A HA -0.182 4.141 4.320 0.004 0.000 0.216 184 A C 2.090 179.668 177.584 -0.009 0.000 1.181 184 A CA 2.120 54.155 52.037 -0.003 0.000 0.620 184 A CB -0.986 18.020 19.000 0.010 0.000 0.819 184 A HN 0.540 nan 8.150 nan 0.000 0.442 185 K N 0.686 121.080 120.400 -0.010 0.000 2.288 185 K HA -0.062 4.260 4.320 0.004 0.000 0.201 185 K C 0.830 177.418 176.600 -0.019 0.000 1.048 185 K CA 1.579 57.860 56.287 -0.011 0.000 0.956 185 K CB -0.344 32.152 32.500 -0.007 0.000 0.746 185 K HN 0.407 nan 8.250 nan 0.000 0.461 186 N N 0.221 118.904 118.700 -0.028 0.000 2.521 186 N HA 0.037 4.779 4.740 0.004 0.000 0.188 186 N C -0.540 174.937 175.510 -0.056 0.000 1.146 186 N CA 0.530 53.557 53.050 -0.038 0.000 0.893 186 N CB 0.057 38.520 38.487 -0.041 0.000 0.975 186 N HN 0.192 nan 8.380 nan 0.000 0.451 187 L N 0.430 121.618 121.223 -0.057 0.000 2.333 187 L HA 0.339 4.681 4.340 0.004 0.000 0.280 187 L C 0.317 177.166 176.870 -0.036 0.000 1.004 187 L CA -0.718 54.076 54.840 -0.076 0.000 0.820 187 L CB 2.087 44.085 42.059 -0.103 0.000 1.247 187 L HN -0.174 nan 8.230 nan 0.000 0.416 188 K N 4.370 124.746 120.400 -0.040 0.000 2.250 188 K HA 0.328 4.651 4.320 0.004 0.000 0.285 188 K C -0.402 176.196 176.600 -0.002 0.000 1.097 188 K CA -0.644 55.632 56.287 -0.018 0.000 0.913 188 K CB 0.532 33.019 32.500 -0.022 0.000 1.179 188 K HN 0.470 nan 8.250 nan 0.000 0.462 189 M N 5.551 125.166 119.600 0.024 0.000 2.228 189 M HA 0.188 4.670 4.480 0.004 0.000 0.351 189 M C -1.878 174.442 176.300 0.034 0.000 1.233 189 M CA -2.127 53.203 55.300 0.049 0.000 1.129 189 M CB 0.196 32.825 32.600 0.049 0.000 1.604 189 M HN 0.524 nan 8.290 nan 0.000 0.457 190 P HA 0.431 nan 4.420 nan 0.000 0.281 190 P C -0.013 177.359 177.300 0.120 0.000 1.281 190 P CA -0.392 62.733 63.100 0.042 0.000 0.811 190 P CB 0.651 32.319 31.700 -0.053 0.000 1.154 191 G N -0.755 108.177 108.800 0.221 0.000 2.509 191 G HA2 0.356 4.318 3.960 0.004 0.000 0.269 191 G HA3 0.356 4.318 3.960 0.004 0.000 0.269 191 G C -0.640 174.433 174.900 0.289 0.000 1.416 191 G CA -0.645 44.593 45.100 0.231 0.000 1.052 191 G HN 0.357 nan 8.290 nan 0.000 0.542 192 V N 1.315 121.355 119.914 0.211 0.000 2.415 192 V HA 0.325 4.448 4.120 0.004 0.000 0.267 192 V C -0.135 176.002 176.094 0.071 0.000 1.042 192 V CA 0.124 62.479 62.300 0.092 0.000 1.000 192 V CB -1.120 30.718 31.823 0.024 0.000 1.015 192 V HN 0.605 nan 8.190 nan 0.000 0.478 193 Y N 4.520 124.621 120.300 -0.332 0.000 2.833 193 Y HA 0.879 5.432 4.550 0.005 0.000 0.319 193 Y C -1.406 174.000 175.900 -0.824 0.000 1.254 193 Y CA -2.332 55.496 58.100 -0.453 0.000 1.138 193 Y CB 1.354 39.620 38.460 -0.324 0.000 1.352 193 Y HN 0.381 nan 8.280 nan 0.000 0.546 194 Y N -0.743 119.548 120.300 -0.014 0.000 2.534 194 Y HA 0.656 5.208 4.550 0.003 0.000 0.345 194 Y C -1.265 174.567 175.900 -0.113 0.000 1.031 194 Y CA -1.487 56.541 58.100 -0.119 0.000 1.022 194 Y CB 2.369 40.812 38.460 -0.028 0.000 1.292 194 Y HN 0.499 nan 8.280 nan 0.000 0.459 195 V N 3.021 122.919 119.914 -0.026 0.000 2.407 195 V HA 0.320 4.443 4.120 0.004 0.000 0.291 195 V C -1.019 175.057 176.094 -0.030 0.000 1.018 195 V CA -0.927 61.339 62.300 -0.057 0.000 0.842 195 V CB 1.505 33.239 31.823 -0.149 0.000 0.996 195 V HN 0.689 nan 8.190 nan 0.000 0.426 196 D N 5.621 126.014 120.400 -0.013 0.000 2.249 196 D HA 0.547 5.190 4.640 0.004 0.000 0.246 196 D C 0.080 176.368 176.300 -0.019 0.000 1.114 196 D CA -0.184 53.810 54.000 -0.011 0.000 0.854 196 D CB 1.633 42.434 40.800 0.002 0.000 1.132 196 D HN 0.658 nan 8.370 nan 0.000 0.461 197 R N 0.566 121.053 120.500 -0.021 0.000 2.799 197 R HA 0.686 5.028 4.340 0.004 0.000 0.270 197 R C -0.645 175.660 176.300 0.009 0.000 1.010 197 R CA -1.161 54.929 56.100 -0.016 0.000 0.916 197 R CB 2.310 32.582 30.300 -0.047 0.000 1.228 197 R HN 0.179 nan 8.270 nan 0.000 0.469 198 R N 2.055 122.574 120.500 0.032 0.000 2.625 198 R HA 0.271 4.614 4.340 0.004 0.000 0.286 198 R C -1.502 174.852 176.300 0.090 0.000 1.406 198 R CA -0.571 55.571 56.100 0.070 0.000 1.052 198 R CB 1.237 31.587 30.300 0.083 0.000 1.203 198 R HN 0.752 nan 8.270 nan 0.000 0.502 199 L N 4.145 125.425 121.223 0.095 0.000 2.283 199 L HA 0.352 4.694 4.340 0.004 0.000 0.287 199 L C -0.557 176.426 176.870 0.189 0.000 1.073 199 L CA 0.123 55.039 54.840 0.126 0.000 0.822 199 L CB 0.739 42.860 42.059 0.103 0.000 1.186 199 L HN 0.594 nan 8.230 nan 0.000 0.436 200 E N 3.487 123.794 120.200 0.179 0.000 2.221 200 E HA 0.409 4.761 4.350 0.004 0.000 0.268 200 E C -1.098 175.587 176.600 0.141 0.000 0.933 200 E CA -1.093 55.402 56.400 0.159 0.000 0.809 200 E CB 1.944 31.719 29.700 0.125 0.000 1.190 200 E HN 0.369 nan 8.360 nan 0.000 0.406 201 R N 2.714 123.275 120.500 0.103 0.000 2.229 201 R HA 0.200 4.542 4.340 0.004 0.000 0.332 201 R C -0.015 176.296 176.300 0.018 0.000 0.989 201 R CA -0.030 56.102 56.100 0.054 0.000 0.842 201 R CB 0.239 30.564 30.300 0.042 0.000 1.119 201 R HN 0.519 nan 8.270 nan 0.000 0.456 202 I N 2.307 122.877 120.570 0.000 0.000 2.810 202 I HA 0.213 4.385 4.170 0.004 0.000 0.262 202 I C 0.120 176.215 176.117 -0.036 0.000 1.131 202 I CA 0.845 62.137 61.300 -0.014 0.000 1.453 202 I CB -0.626 37.369 38.000 -0.008 0.000 1.161 202 I HN 0.568 nan 8.210 nan 0.000 0.444 203 K N 1.360 121.728 120.400 -0.054 0.000 2.542 203 K HA 0.353 4.676 4.320 0.004 0.000 0.259 203 K C -0.776 175.768 176.600 -0.094 0.000 0.932 203 K CA -0.535 55.713 56.287 -0.065 0.000 0.820 203 K CB 3.044 35.508 32.500 -0.061 0.000 1.345 203 K HN 0.045 nan 8.250 nan 0.000 0.432 204 E N 1.430 121.576 120.200 -0.090 0.000 2.356 204 E HA 0.758 5.111 4.350 0.004 0.000 0.275 204 E C -1.750 174.811 176.600 -0.065 0.000 0.904 204 E CA -1.054 55.282 56.400 -0.106 0.000 0.757 204 E CB 2.320 31.930 29.700 -0.151 0.000 1.232 204 E HN 0.544 nan 8.360 nan 0.000 0.442 205 A N 1.962 124.767 122.820 -0.025 0.000 2.454 205 A HA 0.581 4.903 4.320 0.004 0.000 0.302 205 A C -0.584 177.038 177.584 0.063 0.000 1.079 205 A CA -0.038 52.001 52.037 0.004 0.000 0.731 205 A CB 1.200 20.179 19.000 -0.035 0.000 1.299 205 A HN 0.887 nan 8.150 nan 0.000 0.413 206 D N 1.054 121.475 120.400 0.035 0.000 2.828 206 D HA -0.139 4.503 4.640 0.004 0.000 0.241 206 D C 0.047 176.352 176.300 0.010 0.000 1.142 206 D CA 1.485 55.514 54.000 0.048 0.000 0.755 206 D CB -0.958 39.924 40.800 0.137 0.000 1.014 206 D HN 0.717 nan 8.370 nan 0.000 0.420 207 K N 0.911 121.295 120.400 -0.027 0.000 3.071 207 K HA -0.257 4.065 4.320 0.004 0.000 0.265 207 K C 0.412 176.962 176.600 -0.083 0.000 1.060 207 K CA 1.344 57.597 56.287 -0.057 0.000 0.767 207 K CB -1.821 30.643 32.500 -0.060 0.000 1.241 207 K HN 0.845 nan 8.250 nan 0.000 0.486 208 E N -3.009 117.136 120.200 -0.092 0.000 3.547 208 E HA -0.204 4.148 4.350 0.004 0.000 0.309 208 E C 0.410 176.904 176.600 -0.176 0.000 0.855 208 E CA 1.119 57.422 56.400 -0.161 0.000 1.122 208 E CB -1.862 27.764 29.700 -0.124 0.000 1.569 208 E HN 0.504 nan 8.360 nan 0.000 0.429 209 T N -0.856 113.620 114.554 -0.130 0.000 2.867 209 T HA -0.096 4.256 4.350 0.004 0.000 0.268 209 T C 0.374 174.799 174.700 -0.457 0.000 1.057 209 T CA 1.321 63.274 62.100 -0.244 0.000 1.136 209 T CB -0.086 68.651 68.868 -0.220 0.000 0.874 209 T HN 0.215 nan 8.240 nan 0.000 0.466 210 Y N -0.007 120.202 120.300 -0.152 0.000 2.391 210 Y HA 0.619 5.172 4.550 0.005 0.000 0.341 210 Y C -0.504 175.227 175.900 -0.281 0.000 0.965 210 Y CA -1.155 56.843 58.100 -0.170 0.000 1.067 210 Y CB 1.785 40.176 38.460 -0.115 0.000 1.199 210 Y HN -0.256 nan 8.280 nan 0.000 0.450 211 V N 2.656 122.424 119.914 -0.244 0.000 2.808 211 V HA 0.349 4.471 4.120 0.004 0.000 0.308 211 V C -1.036 174.907 176.094 -0.251 0.000 1.099 211 V CA -1.074 60.994 62.300 -0.386 0.000 0.920 211 V CB 2.246 33.510 31.823 -0.933 0.000 1.014 211 V HN 0.772 nan 8.190 nan 0.000 0.425 212 E N 3.595 123.692 120.200 -0.171 0.000 2.145 212 E HA 0.556 4.908 4.350 0.004 0.000 0.270 212 E C -0.978 175.584 176.600 -0.064 0.000 0.906 212 E CA -0.497 55.843 56.400 -0.100 0.000 0.761 212 E CB 1.448 31.113 29.700 -0.058 0.000 1.116 212 E HN 0.699 nan 8.360 nan 0.000 0.408 213 Q N 2.367 122.146 119.800 -0.035 0.000 2.301 213 Q HA 0.352 4.694 4.340 0.004 0.000 0.267 213 Q C -1.259 174.791 176.000 0.084 0.000 1.035 213 Q CA -0.969 54.858 55.803 0.039 0.000 0.856 213 Q CB 2.203 30.980 28.738 0.064 0.000 1.337 213 Q HN 0.564 nan 8.270 nan 0.000 0.450 214 H N 0.325 119.403 119.070 0.013 0.000 2.637 214 H HA 0.380 4.938 4.556 0.003 0.000 0.363 214 H C -1.550 173.791 175.328 0.022 0.000 1.131 214 H CA -0.425 55.625 56.048 0.004 0.000 1.183 214 H CB 1.600 31.363 29.762 0.002 0.000 1.637 214 H HN 0.489 nan 8.280 nan 0.000 0.531 215 E N 3.854 123.789 120.200 -0.442 0.000 2.256 215 E HA 0.376 4.728 4.350 0.004 0.000 0.268 215 E C -1.590 174.854 176.600 -0.260 0.000 0.877 215 E CA -1.020 55.254 56.400 -0.209 0.000 0.757 215 E CB 2.458 32.084 29.700 -0.124 0.000 1.183 215 E HN 0.376 nan 8.360 nan 0.000 0.418 216 V N 3.042 122.942 119.914 -0.023 0.000 2.357 216 V HA 0.829 4.951 4.120 0.004 0.000 0.284 216 V C -1.230 174.872 176.094 0.014 0.000 1.018 216 V CA -0.180 62.138 62.300 0.029 0.000 0.841 216 V CB 0.969 32.864 31.823 0.120 0.000 0.991 216 V HN 0.688 nan 8.190 nan 0.000 0.437 217 A N 6.125 128.948 122.820 0.006 0.000 2.374 217 A HA 0.890 5.213 4.320 0.004 0.000 0.305 217 A C -1.304 176.271 177.584 -0.015 0.000 1.053 217 A CA -0.536 51.492 52.037 -0.015 0.000 0.726 217 A CB 2.055 21.032 19.000 -0.038 0.000 1.229 217 A HN 1.105 nan 8.150 nan 0.000 0.431 218 V N 1.445 121.340 119.914 -0.031 0.000 2.686 218 V HA 0.725 4.847 4.120 0.004 0.000 0.306 218 V C 0.294 176.349 176.094 -0.065 0.000 1.065 218 V CA -0.341 61.937 62.300 -0.036 0.000 0.894 218 V CB 1.726 33.550 31.823 0.001 0.000 1.004 218 V HN 1.349 nan 8.190 nan 0.000 0.424 219 A N 5.435 128.179 122.820 -0.126 0.000 2.312 219 A HA 1.004 5.326 4.320 0.004 0.000 0.328 219 A C -0.126 177.432 177.584 -0.043 0.000 1.158 219 A CA -0.621 51.357 52.037 -0.099 0.000 0.821 219 A CB 1.023 19.836 19.000 -0.311 0.000 1.170 219 A HN 1.008 nan 8.150 nan 0.000 0.490 220 R N 0.789 121.316 120.500 0.045 0.000 2.739 220 R HA 0.576 4.919 4.340 0.004 0.000 0.271 220 R C -1.764 174.588 176.300 0.087 0.000 1.010 220 R CA -0.737 55.387 56.100 0.041 0.000 0.897 220 R CB 0.859 31.217 30.300 0.097 0.000 1.236 220 R HN 0.585 nan 8.270 nan 0.000 0.466 221 Y N 0.045 120.458 120.300 0.189 0.000 2.326 221 Y HA 0.277 4.829 4.550 0.004 0.000 0.324 221 Y C 0.794 176.826 175.900 0.220 0.000 1.291 221 Y CA -0.749 57.487 58.100 0.227 0.000 1.348 221 Y CB 1.261 39.799 38.460 0.131 0.000 1.294 221 Y HN 0.611 nan 8.280 nan 0.000 0.525 222 C N 2.319 121.883 119.300 0.440 0.000 2.651 222 C HA 0.010 4.472 4.460 0.004 0.000 0.410 222 C C 1.319 176.393 174.990 0.141 0.000 1.372 222 C CA -0.324 58.811 59.018 0.195 0.000 1.707 222 C CB -1.277 26.540 27.740 0.129 0.000 2.501 222 C HN 1.001 nan 8.230 nan 0.000 0.598 223 D N 3.162 123.615 120.400 0.088 0.000 2.340 223 D HA 0.128 4.770 4.640 0.004 0.000 0.220 223 D C 0.639 176.962 176.300 0.039 0.000 1.039 223 D CA 0.203 54.245 54.000 0.070 0.000 0.866 223 D CB -0.017 40.818 40.800 0.059 0.000 0.913 223 D HN 0.729 nan 8.370 nan 0.000 0.523 224 L N 1.962 123.200 121.223 0.024 0.000 2.426 224 L HA 0.256 4.598 4.340 0.004 0.000 0.271 224 L C -1.480 175.398 176.870 0.014 0.000 1.169 224 L CA -1.720 53.126 54.840 0.010 0.000 0.836 224 L CB -0.085 41.971 42.059 -0.004 0.000 1.112 224 L HN 0.059 nan 8.230 nan 0.000 0.465 225 P HA -0.024 nan 4.420 nan 0.000 0.264 225 P C -0.575 176.728 177.300 0.006 0.000 1.183 225 P CA 0.040 63.145 63.100 0.008 0.000 0.763 225 P CB 0.903 32.606 31.700 0.005 0.000 0.807 226 S N 1.669 117.372 115.700 0.005 0.000 2.537 226 S HA 0.314 4.787 4.470 0.004 0.000 0.301 226 S C 0.390 174.990 174.600 0.000 0.000 1.092 226 S CA -0.805 57.397 58.200 0.003 0.000 1.048 226 S CB 0.928 64.130 63.200 0.003 0.000 1.053 226 S HN 0.319 nan 8.310 nan 0.000 0.501 227 K N 2.896 123.296 120.400 -0.000 0.000 2.493 227 K HA 0.417 4.739 4.320 0.004 0.000 0.207 227 K C -0.579 176.020 176.600 -0.002 0.000 1.033 227 K CA 0.071 56.357 56.287 -0.001 0.000 1.161 227 K CB -0.024 32.475 32.500 -0.001 0.000 0.873 227 K HN 0.515 nan 8.250 nan 0.000 0.491 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.342 4.340 0.004 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502