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 3g17_1_E DATA FIRST_RESID 4 DATA SEQUENCE SVAIIGPGAV GTTIAYELQQ SLPHTTLIGR HAKTITYYTV PHAPAQDIVV DATA SEQUENCE KGYEDVTNTF DVIIIAVKTH QLDAVIPHLT YLAHEDTLII LAQNGYGQLE DATA SEQUENCE HIPFKNVCQA VVYISGQKKG DVVTHFRDYQ LRIQDNALTR QFRDLVQDSQ DATA SEQUENCE IDIVLEANIQ QAIWYKLLVN LGINSITALG RQTVAIMHNP EIRILCRQLL DATA SEQUENCE LDGCRVAQAE GLNFSEQTVD TIMTIYQGYP DEMGTSMYYD IVHQQPLEVE DATA SEQUENCE AIQGFIYRRA REHNLDTPYL DTIYSFLRAY QQNEGHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.760 174.600 0.267 0.000 1.055 4 S CA 0.000 58.314 58.200 0.190 0.000 1.107 4 S CB 0.000 63.282 63.200 0.137 0.000 0.593 5 V N 3.364 123.450 119.914 0.287 0.000 2.638 5 V HA 0.954 5.075 4.120 0.002 0.000 0.306 5 V C 0.132 176.220 176.094 -0.010 0.000 1.052 5 V CA -0.305 62.097 62.300 0.170 0.000 0.885 5 V CB 1.612 33.521 31.823 0.142 0.000 0.999 5 V HN 1.136 nan 8.190 nan 0.000 0.424 6 A N 4.707 127.339 122.820 -0.312 0.000 2.374 6 A HA 0.973 5.294 4.320 0.002 0.000 0.317 6 A C -1.249 176.134 177.584 -0.335 0.000 1.094 6 A CA -0.544 51.141 52.037 -0.587 0.000 0.765 6 A CB 1.320 19.466 19.000 -1.424 0.000 1.268 6 A HN 0.675 nan 8.150 nan 0.000 0.438 7 I N 1.905 122.315 120.570 -0.268 0.000 2.362 7 I HA 0.365 4.537 4.170 0.002 0.000 0.289 7 I C -0.410 175.590 176.117 -0.195 0.000 0.994 7 I CA 0.049 61.238 61.300 -0.185 0.000 1.158 7 I CB 1.543 39.466 38.000 -0.128 0.000 1.315 7 I HN 0.479 nan 8.210 nan 0.000 0.451 8 I N 5.763 126.242 120.570 -0.151 0.000 2.321 8 I HA 0.645 4.817 4.170 0.002 0.000 0.291 8 I C 0.447 176.513 176.117 -0.085 0.000 0.998 8 I CA -0.366 60.865 61.300 -0.115 0.000 1.227 8 I CB 1.179 39.170 38.000 -0.014 0.000 1.368 8 I HN 0.791 nan 8.210 nan 0.000 0.466 9 G N 7.459 116.196 108.800 -0.106 0.000 2.551 9 G HA2 -0.050 3.911 3.960 0.002 0.000 0.604 9 G HA3 -0.050 3.911 3.960 0.002 0.000 0.604 9 G C -2.758 172.091 174.900 -0.086 0.000 1.116 9 G CA -0.956 44.098 45.100 -0.076 0.000 1.285 9 G HN 0.448 nan 8.290 nan 0.000 0.586 10 P HA 0.313 nan 4.420 nan 0.000 0.214 10 P C 1.123 178.390 177.300 -0.056 0.000 1.807 10 P CA 0.653 63.702 63.100 -0.085 0.000 0.921 10 P CB 0.501 32.142 31.700 -0.098 0.000 1.835 11 G N 0.478 109.251 108.800 -0.046 0.000 2.509 11 G HA2 0.386 4.347 3.960 0.002 0.000 0.269 11 G HA3 0.386 4.347 3.960 0.002 0.000 0.269 11 G C 1.146 176.032 174.900 -0.023 0.000 1.416 11 G CA 0.009 45.091 45.100 -0.031 0.000 1.052 11 G HN 0.143 nan 8.290 nan 0.000 0.542 12 A N -1.495 121.313 122.820 -0.020 0.000 1.902 12 A HA 0.046 4.367 4.320 0.002 0.000 0.217 12 A C 2.487 180.085 177.584 0.022 0.000 1.181 12 A CA 2.012 54.044 52.037 -0.007 0.000 0.623 12 A CB -0.662 18.301 19.000 -0.061 0.000 0.818 12 A HN 0.430 nan 8.150 nan 0.000 0.443 13 V N -0.262 119.657 119.914 0.007 0.000 2.283 13 V HA -0.112 4.009 4.120 0.002 0.000 0.243 13 V C 2.865 178.958 176.094 -0.001 0.000 1.039 13 V CA 1.882 64.192 62.300 0.017 0.000 1.016 13 V CB -1.474 30.353 31.823 0.006 0.000 0.650 13 V HN 0.582 nan 8.190 nan 0.000 0.449 14 G N -0.274 108.511 108.800 -0.026 0.000 2.440 14 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 14 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 14 G C 1.695 176.551 174.900 -0.075 0.000 1.154 14 G CA 1.734 46.804 45.100 -0.050 0.000 0.767 14 G HN 0.475 nan 8.290 nan 0.000 0.552 15 T N 0.870 115.372 114.554 -0.087 0.000 2.737 15 T HA -0.108 4.243 4.350 0.002 0.000 0.265 15 T C 2.629 177.139 174.700 -0.316 0.000 1.038 15 T CA 1.748 63.742 62.100 -0.176 0.000 1.144 15 T CB -0.621 68.170 68.868 -0.129 0.000 0.866 15 T HN 0.285 nan 8.240 nan 0.000 0.434 16 T N 2.256 116.696 114.554 -0.191 0.000 2.665 16 T HA -0.078 4.274 4.350 0.002 0.000 0.268 16 T C 1.964 176.637 174.700 -0.044 0.000 1.035 16 T CA 1.226 63.253 62.100 -0.122 0.000 1.151 16 T CB -0.510 68.394 68.868 0.059 0.000 0.862 16 T HN 0.313 nan 8.240 nan 0.000 0.438 17 I N 1.037 121.599 120.570 -0.014 0.000 2.179 17 I HA -0.177 3.995 4.170 0.002 0.000 0.242 17 I C 2.875 178.974 176.117 -0.030 0.000 1.088 17 I CA 1.139 62.448 61.300 0.015 0.000 1.357 17 I CB -0.465 37.556 38.000 0.035 0.000 1.051 17 I HN 0.200 nan 8.210 nan 0.000 0.409 18 A N 0.184 122.959 122.820 -0.075 0.000 1.877 18 A HA -0.293 4.029 4.320 0.002 0.000 0.216 18 A C 2.304 179.821 177.584 -0.113 0.000 1.186 18 A CA 1.726 53.706 52.037 -0.094 0.000 0.620 18 A CB -1.151 17.782 19.000 -0.111 0.000 0.822 18 A HN 0.520 nan 8.150 nan 0.000 0.443 19 Y N 0.772 120.902 120.300 -0.284 0.000 2.070 19 Y HA -0.250 4.302 4.550 0.002 0.000 0.280 19 Y C 2.431 178.229 175.900 -0.170 0.000 1.148 19 Y CA 2.396 60.324 58.100 -0.287 0.000 1.125 19 Y CB -0.169 37.956 38.460 -0.558 0.000 0.975 19 Y HN 0.312 nan 8.280 nan 0.000 0.492 20 E N 0.557 120.721 120.200 -0.060 0.000 2.085 20 E HA -0.213 4.138 4.350 0.002 0.000 0.194 20 E C 2.349 178.835 176.600 -0.190 0.000 0.994 20 E CA 1.637 57.960 56.400 -0.128 0.000 0.801 20 E CB -0.637 29.039 29.700 -0.041 0.000 0.743 20 E HN 0.585 nan 8.360 nan 0.000 0.453 21 L N 0.523 121.667 121.223 -0.132 0.000 2.141 21 L HA -0.173 4.169 4.340 0.002 0.000 0.209 21 L C 2.482 179.262 176.870 -0.150 0.000 1.094 21 L CA 0.960 55.732 54.840 -0.114 0.000 0.763 21 L CB -0.368 41.663 42.059 -0.047 0.000 0.908 21 L HN 0.140 nan 8.230 nan 0.000 0.437 22 Q N -0.581 119.094 119.800 -0.207 0.000 2.291 22 Q HA -0.175 4.166 4.340 0.002 0.000 0.205 22 Q C 2.152 177.991 176.000 -0.267 0.000 0.970 22 Q CA 0.781 56.449 55.803 -0.225 0.000 0.876 22 Q CB 0.116 28.708 28.738 -0.244 0.000 0.935 22 Q HN 0.483 nan 8.270 nan 0.000 0.455 23 Q N -0.526 119.077 119.800 -0.330 0.000 2.224 23 Q HA -0.090 4.252 4.340 0.002 0.000 0.203 23 Q C 1.956 177.845 176.000 -0.185 0.000 0.970 23 Q CA 1.636 57.267 55.803 -0.287 0.000 0.865 23 Q CB 0.033 28.587 28.738 -0.308 0.000 0.922 23 Q HN 0.377 nan 8.270 nan 0.000 0.445 24 S N -1.473 114.131 115.700 -0.160 0.000 2.520 24 S HA 0.212 4.683 4.470 0.002 0.000 0.219 24 S C 0.705 175.244 174.600 -0.101 0.000 1.028 24 S CA -0.351 57.777 58.200 -0.119 0.000 0.921 24 S CB 0.362 63.496 63.200 -0.109 0.000 0.844 24 S HN 0.183 nan 8.310 nan 0.000 0.495 25 L N 2.123 123.282 121.223 -0.107 0.000 2.480 25 L HA 0.456 4.798 4.340 0.002 0.000 0.253 25 L C -2.282 174.522 176.870 -0.109 0.000 1.324 25 L CA -1.668 53.128 54.840 -0.074 0.000 0.916 25 L CB 1.755 43.800 42.059 -0.022 0.000 1.160 25 L HN -0.045 nan 8.230 nan 0.000 0.503 26 P HA -0.177 nan 4.420 nan 0.000 0.223 26 P C 0.947 178.100 177.300 -0.246 0.000 1.144 26 P CA 1.290 64.237 63.100 -0.256 0.000 0.783 26 P CB 0.067 31.578 31.700 -0.316 0.000 0.771 27 H N -0.999 118.069 119.070 -0.003 0.000 2.555 27 H HA 0.089 4.647 4.556 0.002 0.000 0.269 27 H C 0.396 175.756 175.328 0.053 0.000 0.988 27 H CA 0.530 56.595 56.048 0.029 0.000 1.178 27 H CB -0.856 28.931 29.762 0.042 0.000 1.373 27 H HN 0.097 nan 8.280 nan 0.000 0.588 28 T N 2.284 116.897 114.554 0.099 0.000 2.908 28 T HA 0.057 4.408 4.350 0.002 0.000 0.301 28 T C 0.544 175.255 174.700 0.017 0.000 1.019 28 T CA 0.555 62.689 62.100 0.057 0.000 1.152 28 T CB 0.536 69.402 68.868 -0.003 0.000 0.966 28 T HN 0.158 nan 8.240 nan 0.000 0.540 29 T N 4.247 118.788 114.554 -0.022 0.000 2.797 29 T HA 0.482 4.833 4.350 0.002 0.000 0.279 29 T C -0.516 174.090 174.700 -0.157 0.000 0.991 29 T CA -0.726 61.338 62.100 -0.060 0.000 0.979 29 T CB 1.241 70.105 68.868 -0.007 0.000 0.943 29 T HN 0.330 nan 8.240 nan 0.000 0.444 30 L N 4.885 126.031 121.223 -0.129 0.000 2.282 30 L HA 0.660 5.001 4.340 0.002 0.000 0.288 30 L C -1.106 175.654 176.870 -0.183 0.000 1.033 30 L CA -0.467 54.280 54.840 -0.155 0.000 0.807 30 L CB 0.229 42.213 42.059 -0.124 0.000 1.209 30 L HN 0.612 nan 8.230 nan 0.000 0.423 31 I N 4.489 124.914 120.570 -0.242 0.000 2.569 31 I HA 0.799 4.971 4.170 0.002 0.000 0.296 31 I C 0.364 176.218 176.117 -0.438 0.000 1.028 31 I CA -0.527 60.571 61.300 -0.337 0.000 1.082 31 I CB 1.978 39.765 38.000 -0.355 0.000 1.264 31 I HN 0.732 nan 8.210 nan 0.000 0.429 32 G N 3.708 112.154 108.800 -0.590 0.000 2.827 32 G HA2 0.383 4.344 3.960 0.002 0.000 0.296 32 G HA3 0.383 4.344 3.960 0.002 0.000 0.296 32 G C 0.204 174.593 174.900 -0.852 0.000 1.362 32 G CA -0.616 44.122 45.100 -0.603 0.000 0.809 32 G HN 0.546 nan 8.290 nan 0.000 0.522 33 R N -0.715 119.474 120.500 -0.519 0.000 2.096 33 R HA 0.029 4.371 4.340 0.002 0.000 0.235 33 R C 0.079 175.977 176.300 -0.669 0.000 1.127 33 R CA 0.948 56.752 56.100 -0.492 0.000 0.968 33 R CB -0.234 29.802 30.300 -0.440 0.000 0.861 33 R HN 0.523 nan 8.270 nan 0.000 0.440 34 H N -1.153 117.855 119.070 -0.103 0.000 2.895 34 H HA 0.415 4.973 4.556 0.002 0.000 0.373 34 H C -0.688 174.587 175.328 -0.089 0.000 1.174 34 H CA -1.089 54.917 56.048 -0.069 0.000 1.144 34 H CB 1.521 31.266 29.762 -0.029 0.000 1.793 34 H HN 0.110 nan 8.280 nan 0.000 0.551 35 A N 2.327 125.181 122.820 0.056 0.000 2.531 35 A HA 0.397 4.718 4.320 0.002 0.000 0.236 35 A C 0.406 177.998 177.584 0.013 0.000 1.062 35 A CA 0.412 52.453 52.037 0.006 0.000 0.760 35 A CB -0.137 18.868 19.000 0.009 0.000 0.995 35 A HN 0.826 nan 8.150 nan 0.000 0.501 36 K N -0.287 120.107 120.400 -0.010 0.000 2.809 36 K HA 0.500 4.821 4.320 0.002 0.000 0.293 36 K C -1.444 175.144 176.600 -0.020 0.000 1.061 36 K CA -0.849 55.432 56.287 -0.010 0.000 0.837 36 K CB 0.561 33.060 32.500 -0.003 0.000 1.524 36 K HN 0.346 nan 8.250 nan 0.000 0.370 37 T N 1.500 116.043 114.554 -0.017 0.000 2.815 37 T HA 0.455 4.807 4.350 0.002 0.000 0.289 37 T C -0.131 174.557 174.700 -0.021 0.000 1.000 37 T CA -0.624 61.465 62.100 -0.019 0.000 0.958 37 T CB 0.338 69.196 68.868 -0.016 0.000 0.944 37 T HN 0.369 nan 8.240 nan 0.000 0.442 38 I N 2.588 123.144 120.570 -0.023 0.000 2.472 38 I HA 0.229 4.400 4.170 0.002 0.000 0.290 38 I C 0.757 176.861 176.117 -0.021 0.000 1.016 38 I CA -0.387 60.902 61.300 -0.018 0.000 1.348 38 I CB 1.217 39.208 38.000 -0.016 0.000 1.417 38 I HN 0.482 nan 8.210 nan 0.000 0.521 39 T N 5.503 120.035 114.554 -0.037 0.000 2.806 39 T HA 0.273 4.624 4.350 0.002 0.000 0.290 39 T C -0.927 173.712 174.700 -0.102 0.000 0.966 39 T CA -0.026 62.010 62.100 -0.106 0.000 1.060 39 T CB 0.414 69.194 68.868 -0.146 0.000 0.927 39 T HN 0.295 nan 8.240 nan 0.000 0.485 40 Y N 2.813 122.901 120.300 -0.352 0.000 2.425 40 Y HA 0.522 5.074 4.550 0.002 0.000 0.344 40 Y C -1.726 173.871 175.900 -0.505 0.000 0.969 40 Y CA -1.645 56.251 58.100 -0.339 0.000 1.052 40 Y CB 1.180 39.471 38.460 -0.282 0.000 1.215 40 Y HN 0.632 nan 8.280 nan 0.000 0.451 41 Y N 3.639 123.411 120.300 -0.879 0.000 2.328 41 Y HA 0.205 4.756 4.550 0.002 0.000 0.336 41 Y C 1.454 176.757 175.900 -0.996 0.000 0.960 41 Y CA -0.257 57.420 58.100 -0.706 0.000 1.134 41 Y CB 2.063 40.291 38.460 -0.388 0.000 1.166 41 Y HN 0.748 nan 8.280 nan 0.000 0.464 42 T N -0.788 113.481 114.554 -0.475 0.000 2.962 42 T HA 0.016 4.368 4.350 0.002 0.000 0.270 42 T C 0.394 175.150 174.700 0.094 0.000 1.088 42 T CA 0.767 62.762 62.100 -0.174 0.000 1.127 42 T CB -0.110 68.787 68.868 0.048 0.000 0.883 42 T HN 0.374 nan 8.240 nan 0.000 0.493 43 V N 0.766 120.699 119.914 0.032 0.000 3.242 43 V HA 0.490 4.611 4.120 0.002 0.000 0.298 43 V C -2.830 173.233 176.094 -0.051 0.000 1.352 43 V CA -2.479 59.852 62.300 0.052 0.000 1.052 43 V CB 2.398 34.285 31.823 0.108 0.000 1.101 43 V HN -0.012 nan 8.190 nan 0.000 0.446 44 P HA 0.248 nan 4.420 nan 0.000 0.266 44 P C -0.307 176.748 177.300 -0.409 0.000 1.195 44 P CA 0.797 63.654 63.100 -0.405 0.000 0.768 44 P CB 0.003 31.436 31.700 -0.445 0.000 0.838 45 H N -1.637 117.291 119.070 -0.236 0.000 3.395 45 H HA -0.216 4.341 4.556 0.002 0.000 0.222 45 H C 0.632 175.944 175.328 -0.026 0.000 1.099 45 H CA 0.815 56.772 56.048 -0.151 0.000 1.182 45 H CB -2.133 27.579 29.762 -0.083 0.000 1.188 45 H HN 0.597 nan 8.280 nan 0.000 0.317 46 A N 1.701 124.575 122.820 0.090 0.000 2.346 46 A HA 0.436 4.758 4.320 0.002 0.000 0.255 46 A C -1.599 176.131 177.584 0.243 0.000 1.113 46 A CA -0.714 51.417 52.037 0.157 0.000 0.798 46 A CB 0.060 19.138 19.000 0.129 0.000 1.073 46 A HN 0.065 nan 8.150 nan 0.000 0.502 47 P HA 0.373 nan 4.420 nan 0.000 0.275 47 P C -0.547 176.784 177.300 0.051 0.000 1.227 47 P CA 0.121 63.299 63.100 0.131 0.000 0.781 47 P CB 0.732 32.476 31.700 0.073 0.000 0.906 48 A N 3.542 126.349 122.820 -0.022 0.000 2.440 48 A HA 0.251 4.573 4.320 0.002 0.000 0.251 48 A C 0.019 177.459 177.584 -0.239 0.000 1.089 48 A CA 0.127 51.925 52.037 -0.398 0.000 0.779 48 A CB -0.180 18.627 19.000 -0.321 0.000 1.022 48 A HN 0.562 nan 8.150 nan 0.000 0.492 49 Q N 0.862 120.489 119.800 -0.288 0.000 2.413 49 Q HA 0.388 4.729 4.340 0.002 0.000 0.276 49 Q C -1.574 174.380 176.000 -0.077 0.000 1.099 49 Q CA -0.967 54.775 55.803 -0.102 0.000 0.814 49 Q CB 2.268 31.005 28.738 -0.003 0.000 1.379 49 Q HN 0.726 nan 8.270 nan 0.000 0.436 50 D N 1.569 121.960 120.400 -0.015 0.000 2.163 50 D HA 0.512 5.153 4.640 0.002 0.000 0.248 50 D C -1.025 175.291 176.300 0.026 0.000 1.035 50 D CA -0.241 53.753 54.000 -0.010 0.000 0.872 50 D CB 1.673 42.466 40.800 -0.012 0.000 1.183 50 D HN 0.386 nan 8.370 nan 0.000 0.445 51 I N 1.532 122.109 120.570 0.012 0.000 2.499 51 I HA 0.246 4.418 4.170 0.002 0.000 0.288 51 I C -1.027 175.079 176.117 -0.019 0.000 1.048 51 I CA -0.755 60.549 61.300 0.007 0.000 1.062 51 I CB 1.522 39.523 38.000 0.001 0.000 1.238 51 I HN -0.003 nan 8.210 nan 0.000 0.426 52 V N 7.451 127.353 119.914 -0.021 0.000 2.686 52 V HA 0.251 4.372 4.120 0.002 0.000 0.295 52 V C -0.018 176.048 176.094 -0.046 0.000 1.055 52 V CA -0.296 61.987 62.300 -0.027 0.000 1.050 52 V CB 1.297 33.109 31.823 -0.018 0.000 0.984 52 V HN 0.470 nan 8.190 nan 0.000 0.482 53 V N 5.240 125.122 119.914 -0.053 0.000 2.448 53 V HA 0.401 4.522 4.120 0.002 0.000 0.295 53 V C 0.079 176.125 176.094 -0.080 0.000 1.025 53 V CA -1.016 61.234 62.300 -0.082 0.000 0.859 53 V CB 1.679 33.447 31.823 -0.092 0.000 0.988 53 V HN 0.811 nan 8.190 nan 0.000 0.431 54 K N 2.738 123.078 120.400 -0.100 0.000 2.143 54 K HA 0.542 4.863 4.320 0.002 0.000 0.272 54 K C 0.541 177.044 176.600 -0.162 0.000 1.001 54 K CA -0.352 55.882 56.287 -0.088 0.000 0.915 54 K CB 1.713 34.184 32.500 -0.047 0.000 1.047 54 K HN 0.875 nan 8.250 nan 0.000 0.458 55 G N 1.060 109.789 108.800 -0.119 0.000 2.483 55 G HA2 -0.017 3.945 3.960 0.002 0.000 0.248 55 G HA3 -0.017 3.945 3.960 0.002 0.000 0.248 55 G C 0.363 175.168 174.900 -0.158 0.000 1.248 55 G CA -0.181 44.818 45.100 -0.168 0.000 0.838 55 G HN 0.591 nan 8.290 nan 0.000 0.566 56 Y N -0.047 120.153 120.300 -0.167 0.000 2.181 56 Y HA -0.192 4.360 4.550 0.002 0.000 0.284 56 Y C 2.818 178.672 175.900 -0.078 0.000 1.179 56 Y CA 2.049 60.033 58.100 -0.194 0.000 1.179 56 Y CB 0.015 38.200 38.460 -0.460 0.000 0.973 56 Y HN 0.637 nan 8.280 nan 0.000 0.519 57 E N -0.664 119.601 120.200 0.107 0.000 2.299 57 E HA -0.117 4.234 4.350 0.002 0.000 0.193 57 E C 1.074 177.704 176.600 0.051 0.000 0.998 57 E CA 0.720 57.162 56.400 0.070 0.000 0.851 57 E CB -0.065 29.674 29.700 0.065 0.000 0.795 57 E HN 0.557 nan 8.360 nan 0.000 0.492 58 D N 0.660 121.086 120.400 0.043 0.000 2.363 58 D HA -0.026 4.615 4.640 0.002 0.000 0.220 58 D C 0.289 176.622 176.300 0.055 0.000 0.994 58 D CA 0.445 54.468 54.000 0.037 0.000 0.890 58 D CB 0.523 41.335 40.800 0.020 0.000 0.906 58 D HN -0.037 nan 8.370 nan 0.000 0.530 59 V N 1.084 121.048 119.914 0.083 0.000 2.427 59 V HA 0.291 4.412 4.120 0.002 0.000 0.286 59 V C 0.704 176.867 176.094 0.116 0.000 1.034 59 V CA -0.366 62.011 62.300 0.129 0.000 0.893 59 V CB 1.738 33.692 31.823 0.219 0.000 0.982 59 V HN 0.062 nan 8.190 nan 0.000 0.452 60 T N 0.265 114.868 114.554 0.081 0.000 3.697 60 T HA 0.340 4.691 4.350 0.002 0.000 0.260 60 T C -0.259 174.449 174.700 0.013 0.000 0.998 60 T CA -0.670 61.467 62.100 0.062 0.000 1.128 60 T CB -0.517 68.376 68.868 0.042 0.000 1.082 60 T HN 0.747 nan 8.240 nan 0.000 0.541 61 N N -0.199 118.478 118.700 -0.038 0.000 2.525 61 N HA 0.411 5.152 4.740 0.002 0.000 0.270 61 N C -0.898 174.435 175.510 -0.295 0.000 1.321 61 N CA -0.735 52.208 53.050 -0.178 0.000 0.797 61 N CB 1.902 40.214 38.487 -0.291 0.000 1.529 61 N HN 0.234 nan 8.380 nan 0.000 0.491 62 T N -1.922 112.475 114.554 -0.262 0.000 2.902 62 T HA 0.667 5.018 4.350 0.002 0.000 0.280 62 T C -0.421 173.986 174.700 -0.488 0.000 0.992 62 T CA -0.400 61.602 62.100 -0.162 0.000 1.015 62 T CB 0.371 69.316 68.868 0.128 0.000 1.044 62 T HN 0.376 nan 8.240 nan 0.000 0.520 63 F N -0.260 119.711 119.950 0.034 0.000 2.579 63 F HA 0.428 4.957 4.527 0.002 0.000 0.324 63 F C 1.108 176.872 175.800 -0.061 0.000 1.058 63 F CA -1.161 56.842 58.000 0.006 0.000 0.944 63 F CB 1.711 40.694 39.000 -0.028 0.000 1.245 63 F HN 0.533 nan 8.300 nan 0.000 0.477 64 D N 0.365 120.875 120.400 0.183 0.000 2.305 64 D HA 0.094 4.735 4.640 0.002 0.000 0.206 64 D C -0.093 176.211 176.300 0.007 0.000 0.974 64 D CA 1.144 55.206 54.000 0.104 0.000 0.871 64 D CB 0.728 41.635 40.800 0.178 0.000 0.947 64 D HN 0.028 nan 8.370 nan 0.000 0.516 65 V N 1.408 121.345 119.914 0.039 0.000 2.760 65 V HA 0.410 4.531 4.120 0.002 0.000 0.309 65 V C -0.462 175.572 176.094 -0.099 0.000 1.077 65 V CA -0.743 61.514 62.300 -0.071 0.000 0.910 65 V CB 2.842 34.623 31.823 -0.070 0.000 1.008 65 V HN -0.130 nan 8.190 nan 0.000 0.424 66 I N 5.055 125.513 120.570 -0.187 0.000 2.447 66 I HA 0.515 4.686 4.170 0.002 0.000 0.287 66 I C -0.877 175.115 176.117 -0.208 0.000 1.023 66 I CA -0.397 60.781 61.300 -0.203 0.000 1.083 66 I CB 2.136 40.016 38.000 -0.200 0.000 1.245 66 I HN 0.437 nan 8.210 nan 0.000 0.434 67 I N 7.035 127.496 120.570 -0.183 0.000 2.307 67 I HA 0.369 4.541 4.170 0.002 0.000 0.289 67 I C -0.193 175.856 176.117 -0.114 0.000 1.021 67 I CA -0.324 60.886 61.300 -0.149 0.000 1.224 67 I CB 0.904 38.839 38.000 -0.107 0.000 1.376 67 I HN 0.361 nan 8.210 nan 0.000 0.470 68 I N 6.118 126.631 120.570 -0.095 0.000 2.325 68 I HA 0.391 4.562 4.170 0.002 0.000 0.291 68 I C 0.621 176.705 176.117 -0.054 0.000 1.019 68 I CA 0.003 61.265 61.300 -0.063 0.000 1.302 68 I CB 1.276 39.250 38.000 -0.044 0.000 1.401 68 I HN 0.673 nan 8.210 nan 0.000 0.485 69 A N 7.094 129.884 122.820 -0.050 0.000 3.129 69 A HA 0.534 4.855 4.320 0.002 0.000 0.282 69 A C -0.163 177.394 177.584 -0.045 0.000 0.948 69 A CA -0.424 51.586 52.037 -0.045 0.000 1.027 69 A CB 0.028 19.003 19.000 -0.041 0.000 1.123 69 A HN 0.507 nan 8.150 nan 0.000 0.485 70 V N -2.547 117.341 119.914 -0.044 0.000 3.109 70 V HA 0.554 4.675 4.120 0.002 0.000 0.317 70 V C 0.129 176.165 176.094 -0.096 0.000 1.074 70 V CA -1.362 60.906 62.300 -0.054 0.000 1.033 70 V CB 0.829 32.635 31.823 -0.028 0.000 1.111 70 V HN 0.371 nan 8.190 nan 0.000 0.458 71 K N 0.656 120.962 120.400 -0.157 0.000 2.469 71 K HA 0.053 4.374 4.320 0.002 0.000 0.274 71 K C 1.366 177.771 176.600 -0.324 0.000 0.983 71 K CA 0.774 56.889 56.287 -0.285 0.000 0.974 71 K CB 0.557 32.737 32.500 -0.534 0.000 0.913 71 K HN 0.956 nan 8.250 nan 0.000 0.493 72 T N 1.816 116.222 114.554 -0.246 0.000 2.653 72 T HA -0.202 4.150 4.350 0.002 0.000 0.268 72 T C 1.609 176.244 174.700 -0.107 0.000 1.035 72 T CA 1.903 63.924 62.100 -0.131 0.000 1.154 72 T CB -0.285 68.556 68.868 -0.044 0.000 0.862 72 T HN 0.674 nan 8.240 nan 0.000 0.441 73 H N -0.492 118.596 119.070 0.030 0.000 2.555 73 H HA 0.178 4.735 4.556 0.003 0.000 0.269 73 H C 1.690 177.041 175.328 0.038 0.000 0.988 73 H CA 0.481 56.549 56.048 0.032 0.000 1.178 73 H CB -0.208 29.572 29.762 0.029 0.000 1.373 73 H HN 0.500 nan 8.280 nan 0.000 0.588 74 Q N 0.386 120.118 119.800 -0.112 0.000 2.360 74 Q HA 0.070 4.411 4.340 0.002 0.000 0.202 74 Q C 1.882 177.904 176.000 0.036 0.000 0.915 74 Q CA -0.164 55.644 55.803 0.008 0.000 0.943 74 Q CB 0.386 29.101 28.738 -0.039 0.000 1.064 74 Q HN 0.226 nan 8.270 nan 0.000 0.511 75 L N 1.026 122.267 121.223 0.030 0.000 2.093 75 L HA -0.154 4.187 4.340 0.002 0.000 0.208 75 L C 1.265 178.185 176.870 0.084 0.000 1.085 75 L CA 1.884 56.756 54.840 0.054 0.000 0.755 75 L CB -0.197 41.895 42.059 0.055 0.000 0.904 75 L HN 0.089 nan 8.230 nan 0.000 0.435 76 D N 0.048 120.509 120.400 0.102 0.000 2.144 76 D HA -0.123 4.519 4.640 0.002 0.000 0.199 76 D C 2.150 178.469 176.300 0.032 0.000 0.984 76 D CA 1.455 55.509 54.000 0.091 0.000 0.834 76 D CB -0.153 40.721 40.800 0.123 0.000 0.955 76 D HN 0.490 nan 8.370 nan 0.000 0.465 77 A N 0.499 123.343 122.820 0.041 0.000 2.067 77 A HA -0.052 4.269 4.320 0.002 0.000 0.219 77 A C 2.385 179.969 177.584 -0.000 0.000 1.158 77 A CA 0.623 52.668 52.037 0.013 0.000 0.661 77 A CB -0.294 18.742 19.000 0.061 0.000 0.801 77 A HN 0.138 nan 8.150 nan 0.000 0.452 78 V N 0.421 120.369 119.914 0.057 0.000 2.591 78 V HA -0.168 3.953 4.120 0.002 0.000 0.249 78 V C 2.351 178.456 176.094 0.018 0.000 1.053 78 V CA 1.153 63.516 62.300 0.105 0.000 1.068 78 V CB -0.590 31.303 31.823 0.117 0.000 0.689 78 V HN 0.488 nan 8.190 nan 0.000 0.462 79 I N 1.087 121.651 120.570 -0.010 0.000 2.118 79 I HA -0.161 4.011 4.170 0.002 0.000 0.241 79 I C 0.282 176.386 176.117 -0.022 0.000 1.070 79 I CA 1.925 63.225 61.300 -0.000 0.000 1.327 79 I CB -2.818 35.169 38.000 -0.021 0.000 1.034 79 I HN 0.351 nan 8.210 nan 0.000 0.405 80 P HA -0.168 nan 4.420 nan 0.000 0.219 80 P C 1.532 178.796 177.300 -0.059 0.000 1.146 80 P CA 1.636 64.664 63.100 -0.121 0.000 0.808 80 P CB -0.418 31.148 31.700 -0.224 0.000 0.779 81 H N -0.280 118.771 119.070 -0.032 0.000 2.423 81 H HA 0.027 4.584 4.556 0.002 0.000 0.297 81 H C 2.210 177.617 175.328 0.131 0.000 1.075 81 H CA 0.820 56.852 56.048 -0.028 0.000 1.342 81 H CB -0.803 28.713 29.762 -0.410 0.000 1.395 81 H HN 0.180 nan 8.280 nan 0.000 0.530 82 L N 0.283 121.616 121.223 0.184 0.000 2.079 82 L HA -0.158 4.183 4.340 0.002 0.000 0.210 82 L C 2.449 179.449 176.870 0.217 0.000 1.081 82 L CA 1.274 56.189 54.840 0.125 0.000 0.752 82 L CB -0.728 41.367 42.059 0.059 0.000 0.896 82 L HN 0.193 nan 8.230 nan 0.000 0.433 83 T N -1.126 113.563 114.554 0.225 0.000 2.822 83 T HA -0.230 4.121 4.350 0.002 0.000 0.270 83 T C 1.442 176.023 174.700 -0.198 0.000 1.064 83 T CA 1.671 63.789 62.100 0.030 0.000 1.131 83 T CB -0.251 68.496 68.868 -0.201 0.000 0.858 83 T HN 0.341 nan 8.240 nan 0.000 0.483 84 Y N -0.420 119.971 120.300 0.152 0.000 2.522 84 Y HA 0.385 4.936 4.550 0.002 0.000 0.277 84 Y C 1.952 177.942 175.900 0.150 0.000 1.104 84 Y CA 0.099 58.280 58.100 0.136 0.000 1.260 84 Y CB 0.089 38.624 38.460 0.124 0.000 1.151 84 Y HN 0.092 nan 8.280 nan 0.000 0.539 85 L N -0.843 120.554 121.223 0.290 0.000 2.416 85 L HA 0.306 4.648 4.340 0.002 0.000 0.216 85 L C 0.859 177.848 176.870 0.199 0.000 1.098 85 L CA -0.053 54.967 54.840 0.300 0.000 0.840 85 L CB -0.049 42.200 42.059 0.317 0.000 0.981 85 L HN 0.031 nan 8.230 nan 0.000 0.462 86 A N -0.561 122.282 122.820 0.038 0.000 2.340 86 A HA 0.561 4.883 4.320 0.002 0.000 0.331 86 A C -0.730 176.873 177.584 0.032 0.000 1.140 86 A CA -0.527 51.416 52.037 -0.156 0.000 0.801 86 A CB 0.388 18.989 19.000 -0.664 0.000 1.234 86 A HN 0.396 nan 8.150 nan 0.000 0.469 87 H N -1.545 117.575 119.070 0.082 0.000 2.585 87 H HA 0.747 5.305 4.556 0.002 0.000 0.338 87 H C 1.217 176.679 175.328 0.224 0.000 1.295 87 H CA 0.129 56.258 56.048 0.134 0.000 1.356 87 H CB 0.198 29.997 29.762 0.062 0.000 1.736 87 H HN 0.560 nan 8.280 nan 0.000 0.629 88 E N 0.151 120.575 120.200 0.373 0.000 2.130 88 E HA -0.203 4.149 4.350 0.002 0.000 0.196 88 E C 1.002 177.762 176.600 0.267 0.000 0.998 88 E CA 1.907 58.476 56.400 0.282 0.000 0.806 88 E CB -0.815 28.978 29.700 0.155 0.000 0.738 88 E HN 0.790 nan 8.360 nan 0.000 0.459 89 D N -0.287 120.290 120.400 0.295 0.000 2.349 89 D HA 0.043 4.685 4.640 0.002 0.000 0.214 89 D C 0.129 176.458 176.300 0.048 0.000 1.063 89 D CA 0.321 54.435 54.000 0.190 0.000 0.847 89 D CB 0.097 41.029 40.800 0.220 0.000 0.933 89 D HN 0.274 nan 8.370 nan 0.000 0.513 90 T N 1.960 116.386 114.554 -0.213 0.000 2.867 90 T HA -0.088 4.264 4.350 0.002 0.000 0.290 90 T C 0.322 174.918 174.700 -0.174 0.000 1.025 90 T CA -0.056 61.835 62.100 -0.349 0.000 1.146 90 T CB 0.530 69.089 68.868 -0.515 0.000 1.024 90 T HN -0.014 nan 8.240 nan 0.000 0.519 91 L N 6.199 127.339 121.223 -0.137 0.000 2.315 91 L HA 0.427 4.768 4.340 0.002 0.000 0.283 91 L C -0.435 176.314 176.870 -0.202 0.000 1.089 91 L CA 0.154 54.914 54.840 -0.134 0.000 0.833 91 L CB -0.092 41.895 42.059 -0.121 0.000 1.170 91 L HN 0.553 nan 8.230 nan 0.000 0.442 92 I N 6.926 127.385 120.570 -0.186 0.000 2.312 92 I HA 0.318 4.489 4.170 0.002 0.000 0.290 92 I C -0.352 175.667 176.117 -0.165 0.000 1.008 92 I CA -0.297 60.883 61.300 -0.199 0.000 1.226 92 I CB 0.900 38.773 38.000 -0.211 0.000 1.371 92 I HN 0.500 nan 8.210 nan 0.000 0.468 93 I N 7.034 127.486 120.570 -0.198 0.000 2.339 93 I HA 0.293 4.464 4.170 0.002 0.000 0.290 93 I C -0.175 175.872 176.117 -0.115 0.000 0.994 93 I CA -0.600 60.597 61.300 -0.172 0.000 1.191 93 I CB 1.447 39.288 38.000 -0.264 0.000 1.343 93 I HN 0.350 nan 8.210 nan 0.000 0.458 94 L N 6.383 127.562 121.223 -0.075 0.000 2.334 94 L HA 0.329 4.671 4.340 0.002 0.000 0.286 94 L C 0.734 177.572 176.870 -0.053 0.000 1.108 94 L CA -0.280 54.528 54.840 -0.054 0.000 0.875 94 L CB 0.848 42.887 42.059 -0.034 0.000 1.246 94 L HN 0.719 nan 8.230 nan 0.000 0.439 95 A N 5.132 127.921 122.820 -0.052 0.000 3.078 95 A HA 0.427 4.748 4.320 0.002 0.000 0.279 95 A C 0.142 177.698 177.584 -0.046 0.000 1.594 95 A CA -0.260 51.754 52.037 -0.038 0.000 1.301 95 A CB -0.077 18.910 19.000 -0.021 0.000 1.162 95 A HN 0.764 nan 8.150 nan 0.000 0.585 96 Q N 0.525 120.289 119.800 -0.059 0.000 2.484 96 Q HA 0.333 4.675 4.340 0.002 0.000 0.285 96 Q C -0.635 175.310 176.000 -0.092 0.000 1.097 96 Q CA -1.268 54.493 55.803 -0.070 0.000 0.802 96 Q CB 1.329 30.026 28.738 -0.068 0.000 1.444 96 Q HN 0.628 nan 8.270 nan 0.000 0.429 97 N N -0.004 118.640 118.700 -0.093 0.000 2.317 97 N HA 0.422 5.164 4.740 0.002 0.000 0.245 97 N C 0.411 175.840 175.510 -0.134 0.000 1.294 97 N CA 1.000 53.982 53.050 -0.112 0.000 0.924 97 N CB 0.416 38.853 38.487 -0.082 0.000 1.186 97 N HN 0.830 nan 8.380 nan 0.000 0.495 98 G N -0.536 108.157 108.800 -0.177 0.000 2.698 98 G HA2 -0.255 3.706 3.960 0.002 0.000 0.225 98 G HA3 -0.255 3.706 3.960 0.002 0.000 0.225 98 G C -1.530 173.163 174.900 -0.346 0.000 1.345 98 G CA -0.492 44.456 45.100 -0.253 0.000 0.871 98 G HN 0.509 nan 8.290 nan 0.000 0.540 99 Y N 2.321 122.218 120.300 -0.672 0.000 2.842 99 Y HA 0.567 5.118 4.550 0.002 0.000 0.334 99 Y C 1.037 176.683 175.900 -0.423 0.000 1.019 99 Y CA -0.529 57.177 58.100 -0.656 0.000 1.258 99 Y CB 0.529 38.329 38.460 -1.100 0.000 1.106 99 Y HN 1.052 nan 8.280 nan 0.000 0.545 100 G N 3.201 112.030 108.800 0.047 0.000 2.527 100 G HA2 0.202 4.163 3.960 0.002 0.000 0.248 100 G HA3 0.202 4.163 3.960 0.002 0.000 0.248 100 G C -0.566 174.365 174.900 0.051 0.000 1.231 100 G CA -0.599 44.508 45.100 0.012 0.000 0.838 100 G HN 0.619 nan 8.290 nan 0.000 0.570 101 Q N 1.756 121.559 119.800 0.005 0.000 2.569 101 Q HA 0.156 4.497 4.340 0.002 0.000 0.226 101 Q C 0.475 176.528 176.000 0.089 0.000 1.136 101 Q CA -0.809 55.008 55.803 0.023 0.000 0.947 101 Q CB 1.119 29.838 28.738 -0.032 0.000 1.218 101 Q HN 0.275 nan 8.270 nan 0.000 0.547 102 L N 1.569 122.846 121.223 0.090 0.000 2.349 102 L HA -0.202 4.140 4.340 0.002 0.000 0.220 102 L C 2.035 178.969 176.870 0.106 0.000 1.130 102 L CA 1.500 56.398 54.840 0.097 0.000 0.791 102 L CB -0.627 41.482 42.059 0.083 0.000 0.918 102 L HN 0.504 nan 8.230 nan 0.000 0.444 103 E N -1.422 118.840 120.200 0.103 0.000 2.150 103 E HA -0.237 4.114 4.350 0.002 0.000 0.193 103 E C 2.005 178.677 176.600 0.119 0.000 0.985 103 E CA 0.838 57.293 56.400 0.092 0.000 0.814 103 E CB -0.512 29.234 29.700 0.076 0.000 0.752 103 E HN 0.503 nan 8.360 nan 0.000 0.466 104 H N 0.702 119.790 119.070 0.030 0.000 2.426 104 H HA -0.003 4.554 4.556 0.002 0.000 0.298 104 H C 0.511 175.864 175.328 0.042 0.000 1.107 104 H CA 0.888 56.954 56.048 0.029 0.000 1.298 104 H CB -0.057 29.722 29.762 0.029 0.000 1.377 104 H HN 0.023 nan 8.280 nan 0.000 0.519 105 I N 2.920 123.562 120.570 0.119 0.000 2.312 105 I HA 0.128 4.300 4.170 0.002 0.000 0.291 105 I C -1.761 174.437 176.117 0.133 0.000 1.031 105 I CA -1.839 59.533 61.300 0.120 0.000 1.293 105 I CB 1.593 39.683 38.000 0.149 0.000 1.403 105 I HN 0.091 nan 8.210 nan 0.000 0.484 106 P HA 0.162 nan 4.420 nan 0.000 0.237 106 P C -0.826 176.248 177.300 -0.378 0.000 1.723 106 P CA 0.418 63.438 63.100 -0.133 0.000 0.882 106 P CB -0.493 31.066 31.700 -0.235 0.000 1.810 107 F N 0.160 120.096 119.950 -0.024 0.000 2.629 107 F HA 0.340 4.868 4.527 0.002 0.000 0.316 107 F C 1.708 177.502 175.800 -0.010 0.000 1.081 107 F CA -0.894 57.093 58.000 -0.021 0.000 0.954 107 F CB 1.983 40.965 39.000 -0.029 0.000 1.337 107 F HN -0.271 nan 8.300 nan 0.000 0.474 108 K N -0.708 119.797 120.400 0.175 0.000 2.262 108 K HA 0.186 4.508 4.320 0.002 0.000 0.200 108 K C -0.280 176.376 176.600 0.093 0.000 1.049 108 K CA 0.721 57.068 56.287 0.100 0.000 0.979 108 K CB 0.115 32.654 32.500 0.066 0.000 0.773 108 K HN 0.270 nan 8.250 nan 0.000 0.474 109 N N 2.036 120.797 118.700 0.101 0.000 2.949 109 N HA 0.179 4.921 4.740 0.002 0.000 0.243 109 N C -1.528 173.995 175.510 0.021 0.000 1.113 109 N CA -0.180 52.900 53.050 0.050 0.000 0.980 109 N CB 1.678 40.184 38.487 0.031 0.000 1.256 109 N HN -0.056 nan 8.380 nan 0.000 0.508 110 V N 1.189 121.122 119.914 0.032 0.000 2.531 110 V HA 0.436 4.557 4.120 0.002 0.000 0.301 110 V C -0.134 175.966 176.094 0.010 0.000 1.034 110 V CA -0.715 61.594 62.300 0.015 0.000 0.865 110 V CB 1.932 33.787 31.823 0.054 0.000 0.995 110 V HN 0.448 nan 8.190 nan 0.000 0.424 111 C N 3.739 123.027 119.300 -0.020 0.000 2.498 111 C HA 0.604 5.065 4.460 0.002 0.000 0.316 111 C C 0.001 174.978 174.990 -0.022 0.000 1.209 111 C CA -0.681 58.329 59.018 -0.014 0.000 1.518 111 C CB 1.742 29.463 27.740 -0.032 0.000 2.147 111 C HN 0.980 nan 8.230 nan 0.000 0.483 112 Q N 2.219 122.015 119.800 -0.007 0.000 2.274 112 Q HA 0.648 4.989 4.340 0.002 0.000 0.256 112 Q C -0.467 175.518 176.000 -0.026 0.000 0.927 112 Q CA -0.038 55.750 55.803 -0.025 0.000 0.939 112 Q CB 1.050 29.768 28.738 -0.034 0.000 1.201 112 Q HN 0.874 nan 8.270 nan 0.000 0.426 113 A N 4.029 126.832 122.820 -0.029 0.000 2.292 113 A HA 0.554 4.875 4.320 0.002 0.000 0.319 113 A C -0.834 176.740 177.584 -0.016 0.000 1.206 113 A CA -0.721 51.315 52.037 -0.002 0.000 0.835 113 A CB 1.149 20.159 19.000 0.016 0.000 1.164 113 A HN 0.629 nan 8.150 nan 0.000 0.505 114 V N 3.471 123.391 119.914 0.010 0.000 2.461 114 V HA 0.255 4.377 4.120 0.002 0.000 0.275 114 V C 0.036 176.136 176.094 0.010 0.000 1.047 114 V CA -0.205 62.087 62.300 -0.013 0.000 0.955 114 V CB 1.154 33.011 31.823 0.058 0.000 0.988 114 V HN 0.588 nan 8.190 nan 0.000 0.471 115 V N 6.153 126.000 119.914 -0.111 0.000 2.398 115 V HA 0.389 4.510 4.120 0.002 0.000 0.286 115 V C -0.860 175.113 176.094 -0.202 0.000 1.026 115 V CA -0.543 61.722 62.300 -0.058 0.000 0.868 115 V CB 1.270 33.065 31.823 -0.047 0.000 0.982 115 V HN 0.785 nan 8.190 nan 0.000 0.443 116 Y N 5.574 125.933 120.300 0.098 0.000 2.837 116 Y HA 0.632 5.183 4.550 0.002 0.000 0.356 116 Y C -0.033 175.929 175.900 0.104 0.000 1.035 116 Y CA -0.334 57.834 58.100 0.113 0.000 1.165 116 Y CB 0.838 39.377 38.460 0.131 0.000 1.147 116 Y HN 0.441 nan 8.280 nan 0.000 0.628 117 I N 1.449 122.118 120.570 0.166 0.000 2.529 117 I HA 0.271 4.442 4.170 0.002 0.000 0.284 117 I C -0.655 175.511 176.117 0.083 0.000 1.088 117 I CA -0.449 60.934 61.300 0.138 0.000 1.062 117 I CB 1.859 39.934 38.000 0.126 0.000 1.218 117 I HN 0.196 nan 8.210 nan 0.000 0.442 118 S N 3.754 119.473 115.700 0.033 0.000 2.442 118 S HA 0.898 5.369 4.470 0.002 0.000 0.297 118 S C 0.167 174.626 174.600 -0.235 0.000 1.131 118 S CA -0.524 57.659 58.200 -0.028 0.000 1.092 118 S CB 1.870 65.086 63.200 0.027 0.000 0.998 118 S HN 0.911 nan 8.310 nan 0.000 0.478 119 G N 1.658 110.246 108.800 -0.354 0.000 2.488 119 G HA2 0.610 4.571 3.960 0.002 0.000 0.301 119 G HA3 0.610 4.571 3.960 0.002 0.000 0.301 119 G C -2.212 172.301 174.900 -0.644 0.000 1.339 119 G CA -0.843 43.727 45.100 -0.884 0.000 0.803 119 G HN 0.688 nan 8.290 nan 0.000 0.482 120 Q N -1.006 118.392 119.800 -0.670 0.000 2.418 120 Q HA 0.722 5.063 4.340 0.002 0.000 0.282 120 Q C -1.484 174.337 176.000 -0.298 0.000 1.044 120 Q CA -1.094 54.441 55.803 -0.448 0.000 0.813 120 Q CB 2.699 31.039 28.738 -0.663 0.000 1.428 120 Q HN 0.450 nan 8.270 nan 0.000 0.402 121 K N 1.518 121.778 120.400 -0.234 0.000 2.307 121 K HA 0.411 4.733 4.320 0.002 0.000 0.263 121 K C -1.346 175.152 176.600 -0.171 0.000 0.973 121 K CA -0.503 55.696 56.287 -0.147 0.000 0.846 121 K CB 1.234 33.682 32.500 -0.088 0.000 1.100 121 K HN 0.535 nan 8.250 nan 0.000 0.438 122 K N 3.002 123.324 120.400 -0.130 0.000 2.450 122 K HA 0.325 4.647 4.320 0.002 0.000 0.257 122 K C 0.187 176.734 176.600 -0.088 0.000 0.953 122 K CA -0.385 55.823 56.287 -0.132 0.000 0.844 122 K CB 1.781 34.228 32.500 -0.090 0.000 1.103 122 K HN 0.897 nan 8.250 nan 0.000 0.429 123 G N 3.380 112.117 108.800 -0.105 0.000 2.629 123 G HA2 -0.321 3.640 3.960 0.002 0.000 0.313 123 G HA3 -0.321 3.640 3.960 0.002 0.000 0.313 123 G C -0.019 174.853 174.900 -0.046 0.000 1.217 123 G CA 0.428 45.490 45.100 -0.064 0.000 0.994 123 G HN 0.670 nan 8.290 nan 0.000 0.549 124 D N 0.595 120.978 120.400 -0.028 0.000 2.643 124 D HA 0.468 5.110 4.640 0.002 0.000 0.244 124 D C -0.121 176.172 176.300 -0.012 0.000 1.257 124 D CA 0.148 54.136 54.000 -0.020 0.000 0.831 124 D CB 0.740 41.531 40.800 -0.016 0.000 1.043 124 D HN 0.320 nan 8.370 nan 0.000 0.488 125 V N 1.062 120.971 119.914 -0.008 0.000 2.407 125 V HA 0.341 4.463 4.120 0.002 0.000 0.291 125 V C 0.060 176.166 176.094 0.019 0.000 1.018 125 V CA -0.798 61.515 62.300 0.020 0.000 0.842 125 V CB 2.336 34.194 31.823 0.059 0.000 0.996 125 V HN -0.202 nan 8.190 nan 0.000 0.426 126 V N 4.078 124.019 119.914 0.046 0.000 2.398 126 V HA 0.485 4.606 4.120 0.002 0.000 0.286 126 V C 0.243 176.342 176.094 0.009 0.000 1.026 126 V CA -0.231 62.094 62.300 0.041 0.000 0.868 126 V CB 2.090 34.009 31.823 0.160 0.000 0.982 126 V HN 0.919 nan 8.190 nan 0.000 0.443 127 T N 4.552 119.043 114.554 -0.105 0.000 2.788 127 T HA 0.304 4.656 4.350 0.002 0.000 0.296 127 T C -0.306 174.150 174.700 -0.407 0.000 1.009 127 T CA -0.233 61.750 62.100 -0.195 0.000 0.949 127 T CB 0.151 68.919 68.868 -0.166 0.000 0.946 127 T HN 0.723 nan 8.240 nan 0.000 0.453 128 H N 3.953 122.778 119.070 -0.407 0.000 2.722 128 H HA 0.173 4.730 4.556 0.002 0.000 0.328 128 H C -0.272 174.917 175.328 -0.231 0.000 1.067 128 H CA -0.202 55.644 56.048 -0.336 0.000 1.447 128 H CB 0.437 30.115 29.762 -0.140 0.000 1.469 128 H HN 0.464 nan 8.280 nan 0.000 0.544 129 F N 3.753 123.300 119.950 -0.671 0.000 2.208 129 F HA 0.155 4.684 4.527 0.002 0.000 0.282 129 F C 0.946 176.382 175.800 -0.608 0.000 1.071 129 F CA 0.382 58.087 58.000 -0.493 0.000 1.228 129 F CB -0.010 38.816 39.000 -0.290 0.000 1.088 129 F HN 0.539 nan 8.300 nan 0.000 0.512 130 R N -0.386 119.802 120.500 -0.521 0.000 2.629 130 R HA 0.447 4.788 4.340 0.002 0.000 0.266 130 R C -1.974 174.227 176.300 -0.165 0.000 1.051 130 R CA -0.955 54.995 56.100 -0.251 0.000 0.895 130 R CB 2.002 32.303 30.300 0.001 0.000 1.246 130 R HN 0.047 nan 8.270 nan 0.000 0.459 131 D N 0.172 120.535 120.400 -0.061 0.000 10.699 131 D HA -0.164 4.478 4.640 0.002 0.000 0.332 131 D C -1.097 175.117 176.300 -0.143 0.000 3.140 131 D CA 0.667 54.680 54.000 0.021 0.000 2.729 131 D CB -0.299 40.588 40.800 0.145 0.000 1.225 131 D HN 0.774 nan 8.370 nan 0.000 0.945 132 Y N -0.456 119.979 120.300 0.225 0.000 2.768 132 Y HA 0.164 4.715 4.550 0.003 0.000 0.249 132 Y C 0.864 176.845 175.900 0.135 0.000 1.146 132 Y CA -0.383 57.808 58.100 0.151 0.000 1.171 132 Y CB 0.685 39.200 38.460 0.091 0.000 1.249 132 Y HN 0.268 nan 8.280 nan 0.000 0.567 133 Q N 1.732 121.695 119.800 0.272 0.000 2.257 133 Q HA 0.618 4.960 4.340 0.002 0.000 0.255 133 Q C -1.318 174.825 176.000 0.238 0.000 0.920 133 Q CA -0.482 55.463 55.803 0.237 0.000 0.927 133 Q CB 0.997 29.863 28.738 0.214 0.000 1.229 133 Q HN 0.373 nan 8.270 nan 0.000 0.433 134 L N 4.001 125.342 121.223 0.197 0.000 2.341 134 L HA 0.602 4.943 4.340 0.002 0.000 0.278 134 L C -0.372 176.600 176.870 0.169 0.000 1.005 134 L CA -0.769 54.181 54.840 0.182 0.000 0.818 134 L CB 1.790 43.955 42.059 0.176 0.000 1.259 134 L HN 0.535 nan 8.230 nan 0.000 0.418 135 R N 4.359 124.959 120.500 0.166 0.000 2.295 135 R HA 0.746 5.088 4.340 0.002 0.000 0.324 135 R C -1.048 175.313 176.300 0.101 0.000 0.968 135 R CA -0.468 55.714 56.100 0.137 0.000 0.837 135 R CB 1.580 31.980 30.300 0.166 0.000 1.133 135 R HN 0.522 nan 8.270 nan 0.000 0.450 136 I N 1.403 122.030 120.570 0.094 0.000 2.730 136 I HA 0.164 4.335 4.170 0.002 0.000 0.298 136 I C -0.303 175.855 176.117 0.068 0.000 1.089 136 I CA -1.373 59.972 61.300 0.075 0.000 1.041 136 I CB 2.294 40.350 38.000 0.094 0.000 1.235 136 I HN 0.376 nan 8.210 nan 0.000 0.423 137 Q N 3.483 123.315 119.800 0.054 0.000 2.300 137 Q HA -0.007 4.334 4.340 0.002 0.000 0.280 137 Q C -0.549 175.486 176.000 0.059 0.000 1.033 137 Q CA 0.444 56.280 55.803 0.055 0.000 0.903 137 Q CB 0.458 29.227 28.738 0.051 0.000 1.195 137 Q HN 0.415 nan 8.270 nan 0.000 0.386 138 D N 2.740 123.173 120.400 0.056 0.000 2.383 138 D HA 0.180 4.821 4.640 0.002 0.000 0.252 138 D C -0.761 175.569 176.300 0.051 0.000 1.166 138 D CA 0.336 54.369 54.000 0.054 0.000 0.879 138 D CB 0.157 40.985 40.800 0.047 0.000 1.164 138 D HN 0.771 nan 8.370 nan 0.000 0.462 139 N N 0.848 119.580 118.700 0.053 0.000 3.339 139 N HA 0.370 5.111 4.740 0.002 0.000 0.275 139 N C 0.122 175.663 175.510 0.052 0.000 1.514 139 N CA -0.307 52.773 53.050 0.049 0.000 0.879 139 N CB 0.306 38.821 38.487 0.047 0.000 1.557 139 N HN 0.089 nan 8.380 nan 0.000 0.524 140 A N 0.100 122.948 122.820 0.047 0.000 1.858 140 A HA -0.008 4.314 4.320 0.002 0.000 0.216 140 A C 1.849 179.469 177.584 0.059 0.000 1.190 140 A CA 1.646 53.712 52.037 0.048 0.000 0.617 140 A CB -1.309 17.717 19.000 0.042 0.000 0.827 140 A HN 0.570 nan 8.150 nan 0.000 0.443 141 L N -1.154 120.105 121.223 0.060 0.000 2.079 141 L HA -0.156 4.186 4.340 0.002 0.000 0.210 141 L C 2.714 179.645 176.870 0.102 0.000 1.081 141 L CA 1.782 56.665 54.840 0.071 0.000 0.752 141 L CB -0.585 41.505 42.059 0.052 0.000 0.896 141 L HN 0.372 nan 8.230 nan 0.000 0.433 142 T N -1.090 113.523 114.554 0.099 0.000 3.014 142 T HA -0.044 4.308 4.350 0.002 0.000 0.263 142 T C 2.033 176.828 174.700 0.159 0.000 1.078 142 T CA 0.720 62.904 62.100 0.140 0.000 1.135 142 T CB 0.069 68.996 68.868 0.099 0.000 0.895 142 T HN 0.238 nan 8.240 nan 0.000 0.480 143 R N 0.658 121.221 120.500 0.103 0.000 2.092 143 R HA 0.017 4.359 4.340 0.002 0.000 0.231 143 R C 2.702 179.046 176.300 0.074 0.000 1.119 143 R CA 1.105 57.250 56.100 0.075 0.000 0.970 143 R CB -0.098 30.233 30.300 0.053 0.000 0.864 143 R HN 0.471 nan 8.270 nan 0.000 0.440 144 Q N -0.290 119.566 119.800 0.095 0.000 2.084 144 Q HA -0.186 4.156 4.340 0.002 0.000 0.202 144 Q C 1.918 177.990 176.000 0.120 0.000 0.978 144 Q CA 1.360 57.218 55.803 0.092 0.000 0.844 144 Q CB -0.189 28.610 28.738 0.102 0.000 0.898 144 Q HN 0.274 nan 8.270 nan 0.000 0.426 145 F N 1.905 121.866 119.950 0.019 0.000 2.102 145 F HA -0.178 4.350 4.527 0.002 0.000 0.298 145 F C 2.452 178.260 175.800 0.013 0.000 1.105 145 F CA 1.382 59.392 58.000 0.016 0.000 1.239 145 F CB -0.210 38.798 39.000 0.014 0.000 0.991 145 F HN -0.102 nan 8.300 nan 0.000 0.474 146 R N 0.598 121.043 120.500 -0.091 0.000 2.091 146 R HA -0.181 4.160 4.340 0.002 0.000 0.238 146 R C 1.748 177.947 176.300 -0.168 0.000 1.136 146 R CA 2.201 58.199 56.100 -0.171 0.000 0.959 146 R CB -0.875 29.409 30.300 -0.028 0.000 0.856 146 R HN 0.306 nan 8.270 nan 0.000 0.437 147 D N 0.744 121.090 120.400 -0.090 0.000 2.103 147 D HA -0.157 4.484 4.640 0.002 0.000 0.199 147 D C 1.908 178.154 176.300 -0.090 0.000 0.978 147 D CA 0.771 54.731 54.000 -0.067 0.000 0.829 147 D CB -0.365 40.421 40.800 -0.023 0.000 0.981 147 D HN 0.174 nan 8.370 nan 0.000 0.464 148 L N 0.428 121.595 121.223 -0.094 0.000 2.129 148 L HA -0.121 4.220 4.340 0.002 0.000 0.212 148 L C 1.768 178.548 176.870 -0.150 0.000 1.087 148 L CA 1.400 56.190 54.840 -0.084 0.000 0.757 148 L CB -0.014 42.027 42.059 -0.030 0.000 0.896 148 L HN -0.124 nan 8.230 nan 0.000 0.434 149 V N -0.206 119.548 119.914 -0.268 0.000 3.578 149 V HA -0.035 4.086 4.120 0.002 0.000 0.290 149 V C 2.147 178.112 176.094 -0.213 0.000 1.376 149 V CA 0.787 62.901 62.300 -0.311 0.000 1.083 149 V CB 0.282 31.720 31.823 -0.643 0.000 0.911 149 V HN 0.721 nan 8.190 nan 0.000 0.433 150 Q N -0.538 119.164 119.800 -0.163 0.000 2.297 150 Q HA -0.247 4.094 4.340 0.002 0.000 0.208 150 Q C 1.194 177.138 176.000 -0.093 0.000 0.981 150 Q CA 2.079 57.814 55.803 -0.113 0.000 0.876 150 Q CB -0.283 28.406 28.738 -0.081 0.000 0.921 150 Q HN 0.458 nan 8.270 nan 0.000 0.446 151 D N 1.321 121.664 120.400 -0.095 0.000 2.269 151 D HA -0.042 4.600 4.640 0.002 0.000 0.208 151 D C 0.884 177.124 176.300 -0.099 0.000 0.963 151 D CA 0.987 54.937 54.000 -0.084 0.000 0.864 151 D CB 0.108 40.862 40.800 -0.076 0.000 0.936 151 D HN 0.411 nan 8.370 nan 0.000 0.505 152 S N -0.398 115.231 115.700 -0.119 0.000 2.655 152 S HA 0.116 4.587 4.470 0.002 0.000 0.265 152 S C 1.023 175.537 174.600 -0.143 0.000 1.240 152 S CA -0.548 57.570 58.200 -0.136 0.000 0.986 152 S CB 1.865 64.980 63.200 -0.142 0.000 0.985 152 S HN -0.055 nan 8.310 nan 0.000 0.562 153 Q N -0.451 119.230 119.800 -0.199 0.000 2.488 153 Q HA 0.105 4.446 4.340 0.002 0.000 0.211 153 Q C -0.091 175.780 176.000 -0.214 0.000 0.967 153 Q CA 0.288 55.920 55.803 -0.285 0.000 0.926 153 Q CB -0.150 28.248 28.738 -0.566 0.000 0.992 153 Q HN 0.604 nan 8.270 nan 0.000 0.506 154 I N 2.126 122.629 120.570 -0.112 0.000 2.517 154 I HA -0.047 4.125 4.170 0.002 0.000 0.285 154 I C 0.211 176.338 176.117 0.017 0.000 1.106 154 I CA 0.116 61.424 61.300 0.013 0.000 1.402 154 I CB 0.130 38.141 38.000 0.019 0.000 1.399 154 I HN -0.060 nan 8.210 nan 0.000 0.535 155 D N 7.982 128.436 120.400 0.090 0.000 2.456 155 D HA 0.226 4.867 4.640 0.002 0.000 0.219 155 D C -0.228 176.120 176.300 0.079 0.000 1.126 155 D CA -0.463 53.580 54.000 0.073 0.000 0.890 155 D CB 0.458 41.324 40.800 0.109 0.000 1.025 155 D HN 0.138 nan 8.370 nan 0.000 0.511 156 I N 4.442 125.037 120.570 0.043 0.000 2.337 156 I HA 0.170 4.341 4.170 0.002 0.000 0.291 156 I C 0.068 176.221 176.117 0.061 0.000 1.046 156 I CA -0.677 60.663 61.300 0.066 0.000 1.324 156 I CB 0.889 38.909 38.000 0.033 0.000 1.409 156 I HN 0.124 nan 8.210 nan 0.000 0.494 157 V N 7.801 127.763 119.914 0.080 0.000 2.370 157 V HA 0.405 4.526 4.120 0.002 0.000 0.283 157 V C 0.258 176.394 176.094 0.070 0.000 1.023 157 V CA -0.652 61.685 62.300 0.061 0.000 0.857 157 V CB 1.996 33.850 31.823 0.052 0.000 0.985 157 V HN 0.443 nan 8.190 nan 0.000 0.443 158 L N 4.249 125.506 121.223 0.057 0.000 2.282 158 L HA 0.593 4.935 4.340 0.002 0.000 0.288 158 L C -0.082 176.817 176.870 0.049 0.000 1.033 158 L CA -0.414 54.462 54.840 0.061 0.000 0.807 158 L CB 1.647 43.740 42.059 0.057 0.000 1.209 158 L HN 0.587 nan 8.230 nan 0.000 0.423 159 E N 0.860 121.092 120.200 0.053 0.000 2.179 159 E HA 0.437 4.789 4.350 0.002 0.000 0.275 159 E C 0.437 177.065 176.600 0.047 0.000 0.945 159 E CA -0.097 56.332 56.400 0.048 0.000 0.792 159 E CB 2.064 31.797 29.700 0.055 0.000 1.125 159 E HN 0.616 nan 8.360 nan 0.000 0.397 160 A N 4.147 126.991 122.820 0.041 0.000 1.877 160 A HA -0.117 4.204 4.320 0.002 0.000 0.216 160 A C 0.862 178.475 177.584 0.048 0.000 1.186 160 A CA 1.251 53.312 52.037 0.041 0.000 0.620 160 A CB -0.074 18.947 19.000 0.034 0.000 0.822 160 A HN 0.535 nan 8.150 nan 0.000 0.443 161 N N -0.752 117.980 118.700 0.054 0.000 2.540 161 N HA 0.282 5.023 4.740 0.002 0.000 0.275 161 N C -0.015 175.540 175.510 0.075 0.000 1.053 161 N CA -0.414 52.675 53.050 0.066 0.000 0.876 161 N CB 1.498 40.025 38.487 0.067 0.000 1.284 161 N HN 0.072 nan 8.380 nan 0.000 0.518 162 I N 3.457 124.068 120.570 0.069 0.000 2.493 162 I HA -0.169 4.002 4.170 0.002 0.000 0.254 162 I C 2.330 178.476 176.117 0.048 0.000 1.160 162 I CA 1.419 62.753 61.300 0.056 0.000 1.445 162 I CB -0.131 37.892 38.000 0.037 0.000 1.086 162 I HN 0.684 nan 8.210 nan 0.000 0.433 163 Q N -0.034 119.815 119.800 0.081 0.000 2.217 163 Q HA -0.327 4.014 4.340 0.002 0.000 0.209 163 Q C 2.232 178.351 176.000 0.199 0.000 0.988 163 Q CA 2.215 58.092 55.803 0.123 0.000 0.878 163 Q CB -0.201 28.689 28.738 0.252 0.000 0.909 163 Q HN 0.706 nan 8.270 nan 0.000 0.424 164 Q N -0.831 119.081 119.800 0.187 0.000 2.083 164 Q HA -0.108 4.233 4.340 0.002 0.000 0.198 164 Q C 1.944 178.165 176.000 0.368 0.000 0.969 164 Q CA 1.173 57.139 55.803 0.272 0.000 0.838 164 Q CB -0.127 28.740 28.738 0.216 0.000 0.900 164 Q HN 0.487 nan 8.270 nan 0.000 0.436 165 A N 0.752 123.709 122.820 0.229 0.000 1.902 165 A HA -0.157 4.164 4.320 0.002 0.000 0.217 165 A C 1.975 179.698 177.584 0.232 0.000 1.181 165 A CA 1.159 53.335 52.037 0.231 0.000 0.623 165 A CB -0.660 18.430 19.000 0.149 0.000 0.818 165 A HN 0.466 nan 8.150 nan 0.000 0.443 166 I N -2.624 117.988 120.570 0.070 0.000 2.163 166 I HA -0.311 3.861 4.170 0.002 0.000 0.243 166 I C 2.473 178.562 176.117 -0.047 0.000 1.085 166 I CA 1.584 62.803 61.300 -0.135 0.000 1.347 166 I CB -0.347 37.343 38.000 -0.517 0.000 1.044 166 I HN 0.547 nan 8.210 nan 0.000 0.408 167 W N -0.243 121.109 121.300 0.085 0.000 2.436 167 W HA -0.210 4.451 4.660 0.002 0.000 0.284 167 W C 2.580 179.346 176.519 0.413 0.000 1.225 167 W CA 0.978 58.456 57.345 0.221 0.000 1.271 167 W CB -0.373 29.176 29.460 0.150 0.000 1.114 167 W HN 0.108 nan 8.180 nan 0.000 0.559 168 Y N 1.482 122.125 120.300 0.572 0.000 2.145 168 Y HA -0.285 4.266 4.550 0.003 0.000 0.286 168 Y C 2.495 178.535 175.900 0.233 0.000 1.145 168 Y CA 2.303 60.621 58.100 0.364 0.000 1.148 168 Y CB -0.519 38.081 38.460 0.232 0.000 0.981 168 Y HN -0.237 nan 8.280 nan 0.000 0.507 169 K N 0.584 121.149 120.400 0.274 0.000 2.026 169 K HA -0.153 4.169 4.320 0.002 0.000 0.208 169 K C 2.003 178.595 176.600 -0.012 0.000 1.048 169 K CA 1.803 58.134 56.287 0.072 0.000 0.929 169 K CB -0.814 31.660 32.500 -0.044 0.000 0.713 169 K HN 0.462 nan 8.250 nan 0.000 0.439 170 L N 0.052 121.256 121.223 -0.033 0.000 2.051 170 L HA -0.253 4.088 4.340 0.002 0.000 0.214 170 L C 2.147 179.043 176.870 0.044 0.000 1.076 170 L CA 1.008 55.811 54.840 -0.061 0.000 0.758 170 L CB -0.447 41.475 42.059 -0.227 0.000 0.890 170 L HN 0.176 nan 8.230 nan 0.000 0.433 171 L N -1.494 119.788 121.223 0.098 0.000 2.095 171 L HA -0.120 4.221 4.340 0.002 0.000 0.204 171 L C 2.336 179.221 176.870 0.024 0.000 1.080 171 L CA 1.135 56.028 54.840 0.089 0.000 0.759 171 L CB -0.573 41.533 42.059 0.079 0.000 0.914 171 L HN -0.065 nan 8.230 nan 0.000 0.439 172 V N -0.123 119.757 119.914 -0.057 0.000 2.287 172 V HA -0.342 3.779 4.120 0.002 0.000 0.248 172 V C 2.152 178.358 176.094 0.188 0.000 1.053 172 V CA 2.178 64.512 62.300 0.056 0.000 1.027 172 V CB -0.759 31.105 31.823 0.067 0.000 0.646 172 V HN 0.509 nan 8.190 nan 0.000 0.447 173 N N -0.199 118.554 118.700 0.088 0.000 2.084 173 N HA -0.180 4.561 4.740 0.002 0.000 0.190 173 N C 1.688 177.251 175.510 0.087 0.000 1.030 173 N CA 1.350 54.441 53.050 0.069 0.000 0.849 173 N CB -0.312 38.186 38.487 0.018 0.000 1.012 173 N HN 0.380 nan 8.380 nan 0.000 0.423 174 L N 0.642 121.926 121.223 0.102 0.000 2.013 174 L HA -0.100 4.241 4.340 0.002 0.000 0.212 174 L C 1.880 178.821 176.870 0.119 0.000 1.073 174 L CA 1.985 56.896 54.840 0.118 0.000 0.753 174 L CB -1.115 41.031 42.059 0.144 0.000 0.890 174 L HN 0.184 nan 8.230 nan 0.000 0.432 175 G N -0.673 108.224 108.800 0.161 0.000 2.547 175 G HA2 -0.241 3.720 3.960 0.002 0.000 0.214 175 G HA3 -0.241 3.720 3.960 0.002 0.000 0.214 175 G C 1.532 176.432 174.900 -0.001 0.000 1.254 175 G CA 0.783 45.980 45.100 0.162 0.000 0.817 175 G HN 0.403 nan 8.290 nan 0.000 0.551 176 I N 1.362 121.833 120.570 -0.166 0.000 2.315 176 I HA -0.049 4.123 4.170 0.002 0.000 0.248 176 I C 2.238 178.239 176.117 -0.193 0.000 1.117 176 I CA 1.191 62.249 61.300 -0.404 0.000 1.404 176 I CB -0.299 37.237 38.000 -0.773 0.000 1.071 176 I HN 0.084 nan 8.210 nan 0.000 0.419 177 N N -0.167 118.478 118.700 -0.090 0.000 2.142 177 N HA -0.127 4.615 4.740 0.002 0.000 0.186 177 N C 1.955 177.443 175.510 -0.037 0.000 1.023 177 N CA 1.622 54.639 53.050 -0.056 0.000 0.852 177 N CB -0.328 38.152 38.487 -0.013 0.000 0.998 177 N HN 0.236 nan 8.380 nan 0.000 0.424 178 S N 0.237 115.935 115.700 -0.004 0.000 2.382 178 S HA 0.007 4.478 4.470 0.002 0.000 0.228 178 S C 1.915 176.509 174.600 -0.010 0.000 1.027 178 S CA 0.738 58.951 58.200 0.021 0.000 0.991 178 S CB -0.179 63.064 63.200 0.072 0.000 0.823 178 S HN 0.265 nan 8.310 nan 0.000 0.469 179 I N 1.497 122.041 120.570 -0.043 0.000 2.480 179 I HA -0.130 4.042 4.170 0.002 0.000 0.251 179 I C 2.757 178.817 176.117 -0.095 0.000 1.124 179 I CA 1.390 62.652 61.300 -0.064 0.000 1.444 179 I CB -0.586 37.366 38.000 -0.080 0.000 1.098 179 I HN 0.416 nan 8.210 nan 0.000 0.428 180 T N -0.631 113.847 114.554 -0.127 0.000 2.777 180 T HA -0.059 4.293 4.350 0.002 0.000 0.266 180 T C 2.021 176.712 174.700 -0.014 0.000 1.040 180 T CA 0.943 62.953 62.100 -0.150 0.000 1.141 180 T CB -0.523 68.187 68.868 -0.262 0.000 0.868 180 T HN 0.286 nan 8.240 nan 0.000 0.444 181 A N 1.950 124.761 122.820 -0.016 0.000 1.845 181 A HA 0.157 4.478 4.320 0.002 0.000 0.215 181 A C 2.499 180.037 177.584 -0.076 0.000 1.195 181 A CA 1.423 53.436 52.037 -0.040 0.000 0.616 181 A CB -1.063 17.881 19.000 -0.093 0.000 0.832 181 A HN 0.506 nan 8.150 nan 0.000 0.443 182 L N -0.648 120.530 121.223 -0.074 0.000 2.131 182 L HA -0.129 4.212 4.340 0.002 0.000 0.210 182 L C 2.678 179.485 176.870 -0.104 0.000 1.092 182 L CA 1.019 55.800 54.840 -0.100 0.000 0.759 182 L CB -0.674 41.328 42.059 -0.096 0.000 0.903 182 L HN 0.532 nan 8.230 nan 0.000 0.435 183 G N -1.139 107.615 108.800 -0.078 0.000 2.534 183 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 183 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 183 G C 0.760 175.639 174.900 -0.034 0.000 1.128 183 G CA -0.175 44.883 45.100 -0.070 0.000 0.784 183 G HN 0.272 nan 8.290 nan 0.000 0.542 184 R N -0.873 119.633 120.500 0.010 0.000 3.516 184 R HA -0.143 4.198 4.340 0.002 0.000 0.271 184 R C 0.095 176.506 176.300 0.184 0.000 1.098 184 R CA 0.704 56.859 56.100 0.092 0.000 0.732 184 R CB -2.153 28.149 30.300 0.005 0.000 1.152 184 R HN 0.596 nan 8.270 nan 0.000 0.455 185 Q N -1.498 118.339 119.800 0.062 0.000 2.451 185 Q HA 0.482 4.824 4.340 0.002 0.000 0.281 185 Q C 0.304 175.904 176.000 -0.666 0.000 1.099 185 Q CA -0.398 55.307 55.803 -0.164 0.000 0.806 185 Q CB 2.089 30.742 28.738 -0.141 0.000 1.419 185 Q HN 0.301 nan 8.270 nan 0.000 0.427 186 T N -2.634 111.506 114.554 -0.690 0.000 2.689 186 T HA 0.080 4.432 4.350 0.002 0.000 0.308 186 T C 1.279 175.701 174.700 -0.462 0.000 1.021 186 T CA -0.539 61.106 62.100 -0.759 0.000 0.973 186 T CB 0.200 68.791 68.868 -0.462 0.000 1.113 186 T HN 0.320 nan 8.240 nan 0.000 0.522 187 V N 1.277 120.958 119.914 -0.390 0.000 2.828 187 V HA -0.128 3.994 4.120 0.002 0.000 0.260 187 V C 2.958 178.903 176.094 -0.249 0.000 1.101 187 V CA 1.990 64.124 62.300 -0.278 0.000 1.123 187 V CB -1.690 30.017 31.823 -0.194 0.000 0.704 187 V HN 1.031 nan 8.190 nan 0.000 0.493 188 A N -0.304 122.397 122.820 -0.199 0.000 2.076 188 A HA -0.235 4.087 4.320 0.002 0.000 0.220 188 A C 2.178 179.676 177.584 -0.142 0.000 1.160 188 A CA 1.827 53.794 52.037 -0.115 0.000 0.653 188 A CB -0.638 18.362 19.000 -0.000 0.000 0.801 188 A HN 0.587 nan 8.150 nan 0.000 0.455 189 I N -0.864 119.603 120.570 -0.171 0.000 2.530 189 I HA -0.241 3.931 4.170 0.002 0.000 0.257 189 I C 1.778 177.807 176.117 -0.147 0.000 1.179 189 I CA 1.164 62.384 61.300 -0.134 0.000 1.440 189 I CB -0.031 37.883 38.000 -0.143 0.000 1.087 189 I HN 0.266 nan 8.210 nan 0.000 0.440 190 M N -0.504 118.950 119.600 -0.243 0.000 2.557 190 M HA -0.118 4.364 4.480 0.002 0.000 0.259 190 M C 1.710 177.864 176.300 -0.244 0.000 1.086 190 M CA 1.109 56.265 55.300 -0.240 0.000 1.096 190 M CB -1.323 31.120 32.600 -0.262 0.000 1.424 190 M HN 0.343 nan 8.290 nan 0.000 0.488 191 H N 0.032 119.080 119.070 -0.036 0.000 2.546 191 H HA 0.130 4.687 4.556 0.002 0.000 0.277 191 H C 0.450 175.764 175.328 -0.024 0.000 1.004 191 H CA 0.193 56.224 56.048 -0.028 0.000 1.231 191 H CB -0.307 29.437 29.762 -0.030 0.000 1.382 191 H HN 0.366 nan 8.280 nan 0.000 0.580 192 N N 2.525 121.251 118.700 0.043 0.000 2.468 192 N HA -0.025 4.716 4.740 0.002 0.000 0.265 192 N C -1.657 173.863 175.510 0.016 0.000 1.199 192 N CA -0.947 52.117 53.050 0.024 0.000 0.928 192 N CB 1.401 39.889 38.487 0.001 0.000 1.059 192 N HN 0.093 nan 8.380 nan 0.000 0.467 193 P HA -0.098 nan 4.420 nan 0.000 0.216 193 P C 0.623 177.929 177.300 0.009 0.000 1.153 193 P CA 1.350 64.459 63.100 0.015 0.000 0.848 193 P CB 0.404 32.113 31.700 0.015 0.000 0.787 194 E N -0.882 119.324 120.200 0.010 0.000 2.152 194 E HA -0.086 4.265 4.350 0.002 0.000 0.192 194 E C 1.962 178.567 176.600 0.008 0.000 0.983 194 E CA 0.702 57.110 56.400 0.013 0.000 0.818 194 E CB -0.765 28.945 29.700 0.018 0.000 0.758 194 E HN 0.173 nan 8.360 nan 0.000 0.467 195 I N 0.833 121.402 120.570 -0.002 0.000 2.353 195 I HA -0.165 4.007 4.170 0.002 0.000 0.248 195 I C 2.032 178.139 176.117 -0.017 0.000 1.119 195 I CA 1.178 62.469 61.300 -0.014 0.000 1.417 195 I CB -0.677 37.303 38.000 -0.034 0.000 1.078 195 I HN 0.129 nan 8.210 nan 0.000 0.421 196 R N 0.633 121.125 120.500 -0.013 0.000 2.083 196 R HA -0.156 4.185 4.340 0.002 0.000 0.237 196 R C 2.328 178.618 176.300 -0.016 0.000 1.137 196 R CA 1.393 57.488 56.100 -0.009 0.000 0.951 196 R CB -0.403 29.895 30.300 -0.002 0.000 0.851 196 R HN 0.293 nan 8.270 nan 0.000 0.434 197 I N 0.774 121.332 120.570 -0.019 0.000 2.127 197 I HA -0.307 3.864 4.170 0.002 0.000 0.241 197 I C 2.444 178.512 176.117 -0.081 0.000 1.075 197 I CA 0.963 62.241 61.300 -0.038 0.000 1.334 197 I CB -0.388 37.603 38.000 -0.015 0.000 1.040 197 I HN 0.129 nan 8.210 nan 0.000 0.405 198 L N 0.645 121.838 121.223 -0.050 0.000 2.013 198 L HA -0.294 4.047 4.340 0.002 0.000 0.212 198 L C 2.581 179.395 176.870 -0.092 0.000 1.073 198 L CA 1.936 56.737 54.840 -0.066 0.000 0.753 198 L CB -0.900 41.176 42.059 0.029 0.000 0.890 198 L HN 0.463 nan 8.230 nan 0.000 0.432 199 C N -0.036 119.242 119.300 -0.036 0.000 2.429 199 C HA -0.126 4.336 4.460 0.002 0.000 0.277 199 C C 2.946 177.926 174.990 -0.016 0.000 1.262 199 C CA 0.946 59.967 59.018 0.005 0.000 1.733 199 C CB -0.905 26.866 27.740 0.051 0.000 2.010 199 C HN 0.587 nan 8.230 nan 0.000 0.483 200 R N -0.214 120.254 120.500 -0.053 0.000 2.073 200 R HA -0.125 4.217 4.340 0.002 0.000 0.234 200 R C 2.467 178.685 176.300 -0.137 0.000 1.134 200 R CA 1.480 57.535 56.100 -0.075 0.000 0.952 200 R CB -0.471 29.787 30.300 -0.071 0.000 0.850 200 R HN 0.600 nan 8.270 nan 0.000 0.433 201 Q N 0.677 120.311 119.800 -0.278 0.000 2.084 201 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 201 Q C 2.201 177.971 176.000 -0.383 0.000 0.978 201 Q CA 1.120 56.608 55.803 -0.525 0.000 0.844 201 Q CB -0.415 27.553 28.738 -1.284 0.000 0.898 201 Q HN 0.231 nan 8.270 nan 0.000 0.426 202 L N 0.290 121.366 121.223 -0.245 0.000 2.027 202 L HA -0.103 4.239 4.340 0.002 0.000 0.206 202 L C 2.114 179.020 176.870 0.060 0.000 1.074 202 L CA 1.447 56.290 54.840 0.006 0.000 0.745 202 L CB -0.697 41.405 42.059 0.071 0.000 0.898 202 L HN 0.129 nan 8.230 nan 0.000 0.433 203 L N -1.043 120.200 121.223 0.032 0.000 2.127 203 L HA -0.253 4.088 4.340 0.002 0.000 0.211 203 L C 2.570 179.475 176.870 0.058 0.000 1.089 203 L CA 1.318 56.189 54.840 0.051 0.000 0.757 203 L CB -0.579 41.486 42.059 0.010 0.000 0.899 203 L HN 0.366 nan 8.230 nan 0.000 0.434 204 L N -0.680 120.556 121.223 0.021 0.000 2.056 204 L HA -0.212 4.129 4.340 0.002 0.000 0.207 204 L C 2.251 179.171 176.870 0.083 0.000 1.078 204 L CA 1.042 55.904 54.840 0.038 0.000 0.749 204 L CB -0.559 41.501 42.059 0.001 0.000 0.901 204 L HN 0.236 nan 8.230 nan 0.000 0.433 205 D N 0.234 120.701 120.400 0.111 0.000 2.116 205 D HA -0.181 4.461 4.640 0.002 0.000 0.193 205 D C 2.082 178.474 176.300 0.153 0.000 0.998 205 D CA 1.589 55.680 54.000 0.151 0.000 0.836 205 D CB -0.461 40.467 40.800 0.213 0.000 0.951 205 D HN 0.355 nan 8.370 nan 0.000 0.449 206 G N 0.088 108.995 108.800 0.179 0.000 2.440 206 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 206 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 206 G C 1.955 177.006 174.900 0.252 0.000 1.154 206 G CA 1.120 46.369 45.100 0.248 0.000 0.767 206 G HN 0.341 nan 8.290 nan 0.000 0.552 207 C N -0.344 119.077 119.300 0.202 0.000 2.429 207 C HA 0.045 4.507 4.460 0.002 0.000 0.277 207 C C 2.814 177.846 174.990 0.070 0.000 1.262 207 C CA 0.888 60.024 59.018 0.197 0.000 1.733 207 C CB -0.890 26.953 27.740 0.171 0.000 2.010 207 C HN 0.549 nan 8.230 nan 0.000 0.483 208 R N 0.699 121.230 120.500 0.053 0.000 2.105 208 R HA -0.137 4.204 4.340 0.002 0.000 0.239 208 R C 1.887 178.145 176.300 -0.070 0.000 1.135 208 R CA 1.750 57.848 56.100 -0.004 0.000 0.967 208 R CB -0.148 30.167 30.300 0.025 0.000 0.861 208 R HN 0.449 nan 8.270 nan 0.000 0.442 209 V N 0.568 120.463 119.914 -0.031 0.000 2.379 209 V HA -0.153 3.968 4.120 0.002 0.000 0.245 209 V C 2.477 178.337 176.094 -0.389 0.000 1.044 209 V CA 1.720 63.961 62.300 -0.098 0.000 1.036 209 V CB -0.790 31.104 31.823 0.119 0.000 0.664 209 V HN 0.492 nan 8.190 nan 0.000 0.453 210 A N -0.296 122.246 122.820 -0.464 0.000 1.883 210 A HA -0.328 3.993 4.320 0.002 0.000 0.217 210 A C 2.204 179.361 177.584 -0.711 0.000 1.186 210 A CA 2.250 53.726 52.037 -0.936 0.000 0.624 210 A CB -0.583 18.068 19.000 -0.581 0.000 0.822 210 A HN 0.628 nan 8.150 nan 0.000 0.444 211 Q N -0.672 118.883 119.800 -0.408 0.000 2.045 211 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 211 Q C 2.411 178.200 176.000 -0.352 0.000 0.991 211 Q CA 1.768 57.388 55.803 -0.305 0.000 0.851 211 Q CB -0.495 28.144 28.738 -0.164 0.000 0.911 211 Q HN 0.687 nan 8.270 nan 0.000 0.418 212 A N 1.073 123.649 122.820 -0.407 0.000 2.032 212 A HA -0.203 4.118 4.320 0.002 0.000 0.221 212 A C 1.668 178.836 177.584 -0.694 0.000 1.165 212 A CA 1.350 53.036 52.037 -0.585 0.000 0.645 212 A CB -0.251 18.288 19.000 -0.769 0.000 0.807 212 A HN 0.239 nan 8.150 nan 0.000 0.453 213 E N -1.491 118.354 120.200 -0.591 0.000 2.489 213 E HA 0.208 4.560 4.350 0.002 0.000 0.193 213 E C 1.096 177.506 176.600 -0.318 0.000 1.057 213 E CA 0.632 56.790 56.400 -0.403 0.000 0.866 213 E CB -0.017 29.386 29.700 -0.495 0.000 0.916 213 E HN 0.804 nan 8.360 nan 0.000 0.500 214 G N 1.069 109.676 108.800 -0.322 0.000 2.144 214 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 214 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 214 G C 0.043 174.786 174.900 -0.262 0.000 0.988 214 G CA -0.123 44.843 45.100 -0.225 0.000 0.659 214 G HN 0.152 nan 8.290 nan 0.000 0.522 215 L N 1.014 121.985 121.223 -0.420 0.000 2.309 215 L HA 0.495 4.837 4.340 0.002 0.000 0.282 215 L C -0.059 176.600 176.870 -0.351 0.000 1.036 215 L CA -1.058 53.475 54.840 -0.511 0.000 0.806 215 L CB 1.226 42.666 42.059 -1.032 0.000 1.220 215 L HN 0.010 nan 8.230 nan 0.000 0.429 216 N N 3.400 122.018 118.700 -0.137 0.000 2.868 216 N HA 0.269 5.010 4.740 0.002 0.000 0.252 216 N C -1.152 174.561 175.510 0.337 0.000 1.130 216 N CA 0.037 53.117 53.050 0.050 0.000 1.026 216 N CB 0.157 38.676 38.487 0.054 0.000 1.335 216 N HN 0.234 nan 8.380 nan 0.000 0.516 217 F N 0.398 120.341 119.950 -0.013 0.000 2.508 217 F HA 0.484 5.012 4.527 0.002 0.000 0.325 217 F C 0.950 176.753 175.800 0.005 0.000 1.090 217 F CA -1.454 56.558 58.000 0.019 0.000 0.945 217 F CB 1.595 40.615 39.000 0.032 0.000 1.156 217 F HN 0.136 nan 8.300 nan 0.000 0.463 218 S N 0.564 116.360 115.700 0.159 0.000 2.794 218 S HA 0.375 4.846 4.470 0.002 0.000 0.299 218 S C 0.740 175.362 174.600 0.037 0.000 1.179 218 S CA -0.707 57.541 58.200 0.080 0.000 0.838 218 S CB 1.780 65.013 63.200 0.054 0.000 1.206 218 S HN 0.600 nan 8.310 nan 0.000 0.523 219 E N 0.094 120.306 120.200 0.020 0.000 2.147 219 E HA -0.267 4.085 4.350 0.002 0.000 0.199 219 E C 1.608 178.197 176.600 -0.019 0.000 1.005 219 E CA 1.796 58.195 56.400 -0.001 0.000 0.810 219 E CB -0.196 29.502 29.700 -0.003 0.000 0.736 219 E HN 0.594 nan 8.360 nan 0.000 0.460 220 Q N -0.976 118.815 119.800 -0.015 0.000 2.297 220 Q HA -0.041 4.301 4.340 0.002 0.000 0.204 220 Q C 1.896 177.868 176.000 -0.047 0.000 0.962 220 Q CA 1.450 57.236 55.803 -0.028 0.000 0.879 220 Q CB 0.190 28.916 28.738 -0.019 0.000 0.947 220 Q HN 0.227 nan 8.270 nan 0.000 0.462 221 T N -0.680 113.839 114.554 -0.058 0.000 2.821 221 T HA -0.081 4.271 4.350 0.002 0.000 0.267 221 T C 1.845 176.474 174.700 -0.118 0.000 1.046 221 T CA 1.078 63.112 62.100 -0.109 0.000 1.139 221 T CB -0.184 68.535 68.868 -0.249 0.000 0.871 221 T HN 0.050 nan 8.240 nan 0.000 0.454 222 V N 2.337 122.192 119.914 -0.098 0.000 2.343 222 V HA -0.172 3.949 4.120 0.002 0.000 0.247 222 V C 2.400 178.415 176.094 -0.131 0.000 1.051 222 V CA 1.654 63.886 62.300 -0.114 0.000 1.036 222 V CB -0.583 31.200 31.823 -0.068 0.000 0.654 222 V HN 0.424 nan 8.190 nan 0.000 0.451 223 D N 0.634 120.978 120.400 -0.094 0.000 2.104 223 D HA -0.183 4.458 4.640 0.002 0.000 0.194 223 D C 2.390 178.622 176.300 -0.114 0.000 0.994 223 D CA 2.294 56.239 54.000 -0.092 0.000 0.830 223 D CB -0.559 40.203 40.800 -0.062 0.000 0.959 223 D HN 0.640 nan 8.370 nan 0.000 0.452 224 T N -0.642 113.857 114.554 -0.091 0.000 2.821 224 T HA -0.089 4.263 4.350 0.002 0.000 0.267 224 T C 2.353 176.975 174.700 -0.130 0.000 1.046 224 T CA 0.619 62.677 62.100 -0.070 0.000 1.139 224 T CB -0.570 68.298 68.868 -0.000 0.000 0.871 224 T HN 0.130 nan 8.240 nan 0.000 0.454 225 I N 0.743 121.179 120.570 -0.223 0.000 2.142 225 I HA -0.155 4.017 4.170 0.002 0.000 0.240 225 I C 2.846 178.516 176.117 -0.744 0.000 1.078 225 I CA 1.359 62.370 61.300 -0.482 0.000 1.343 225 I CB -0.396 37.282 38.000 -0.537 0.000 1.046 225 I HN 0.191 nan 8.210 nan 0.000 0.405 226 M N -0.060 119.233 119.600 -0.512 0.000 2.108 226 M HA -0.211 4.270 4.480 0.002 0.000 0.261 226 M C 2.573 178.716 176.300 -0.261 0.000 1.066 226 M CA 2.342 57.415 55.300 -0.378 0.000 1.107 226 M CB -1.774 30.732 32.600 -0.157 0.000 1.356 226 M HN 0.383 nan 8.290 nan 0.000 0.406 227 T N -0.005 114.424 114.554 -0.210 0.000 2.915 227 T HA -0.038 4.313 4.350 0.002 0.000 0.269 227 T C 1.777 176.367 174.700 -0.184 0.000 1.071 227 T CA 0.753 62.763 62.100 -0.150 0.000 1.132 227 T CB -0.249 68.558 68.868 -0.100 0.000 0.878 227 T HN 0.357 nan 8.240 nan 0.000 0.479 228 I N -0.464 119.955 120.570 -0.252 0.000 2.286 228 I HA -0.109 4.062 4.170 0.002 0.000 0.248 228 I C 2.177 178.029 176.117 -0.440 0.000 1.115 228 I CA 1.464 62.601 61.300 -0.272 0.000 1.392 228 I CB -0.435 37.448 38.000 -0.196 0.000 1.065 228 I HN 0.342 nan 8.210 nan 0.000 0.418 229 Y N 0.780 120.799 120.300 -0.468 0.000 2.224 229 Y HA -0.232 4.320 4.550 0.002 0.000 0.289 229 Y C 2.681 178.314 175.900 -0.445 0.000 1.146 229 Y CA 0.298 58.049 58.100 -0.583 0.000 1.182 229 Y CB -0.221 38.098 38.460 -0.235 0.000 0.983 229 Y HN 0.231 nan 8.280 nan 0.000 0.524 230 Q N -0.344 119.390 119.800 -0.110 0.000 2.364 230 Q HA -0.123 4.219 4.340 0.002 0.000 0.209 230 Q C 2.212 178.174 176.000 -0.064 0.000 0.977 230 Q CA 1.056 56.821 55.803 -0.063 0.000 0.885 230 Q CB -0.307 28.409 28.738 -0.037 0.000 0.941 230 Q HN 0.532 nan 8.270 nan 0.000 0.464 231 G N -0.512 108.205 108.800 -0.138 0.000 2.920 231 G HA2 -0.057 3.904 3.960 0.002 0.000 0.208 231 G HA3 -0.057 3.904 3.960 0.002 0.000 0.208 231 G C -0.130 174.814 174.900 0.074 0.000 1.159 231 G CA -0.198 44.871 45.100 -0.050 0.000 0.784 231 G HN 0.112 nan 8.290 nan 0.000 0.535 232 Y N 1.365 121.673 120.300 0.015 0.000 2.359 232 Y HA 0.372 4.923 4.550 0.002 0.000 0.334 232 Y C -1.883 173.981 175.900 -0.060 0.000 1.058 232 Y CA -3.836 54.245 58.100 -0.032 0.000 1.244 232 Y CB 0.613 39.042 38.460 -0.051 0.000 1.187 232 Y HN -0.035 nan 8.280 nan 0.000 0.510 233 P HA 0.060 nan 4.420 nan 0.000 0.271 233 P C 0.343 177.619 177.300 -0.040 0.000 1.218 233 P CA -0.127 62.969 63.100 -0.007 0.000 0.780 233 P CB 1.030 32.684 31.700 -0.076 0.000 0.901 234 D N 1.062 121.458 120.400 -0.007 0.000 2.158 234 D HA -0.175 4.467 4.640 0.002 0.000 0.197 234 D C 1.271 177.510 176.300 -0.101 0.000 0.995 234 D CA 1.522 55.514 54.000 -0.014 0.000 0.846 234 D CB -0.151 40.681 40.800 0.053 0.000 0.941 234 D HN 0.490 nan 8.370 nan 0.000 0.456 235 E N -0.627 119.499 120.200 -0.124 0.000 2.481 235 E HA 0.084 4.436 4.350 0.002 0.000 0.195 235 E C 0.682 177.136 176.600 -0.243 0.000 1.047 235 E CA -0.130 56.177 56.400 -0.155 0.000 0.867 235 E CB 0.057 29.680 29.700 -0.129 0.000 0.858 235 E HN 0.249 nan 8.360 nan 0.000 0.513 236 M N 0.463 119.878 119.600 -0.308 0.000 2.219 236 M HA 0.208 4.690 4.480 0.002 0.000 0.353 236 M C 0.482 176.575 176.300 -0.346 0.000 1.304 236 M CA -0.045 55.008 55.300 -0.413 0.000 1.115 236 M CB 0.548 32.888 32.600 -0.433 0.000 1.664 236 M HN 0.115 nan 8.290 nan 0.000 0.459 237 G N 2.454 111.113 108.800 -0.235 0.000 2.557 237 G HA2 0.667 4.628 3.960 0.002 0.000 0.302 237 G HA3 0.667 4.628 3.960 0.002 0.000 0.302 237 G C -0.699 173.986 174.900 -0.359 0.000 1.311 237 G CA -0.429 44.352 45.100 -0.533 0.000 1.030 237 G HN 0.710 nan 8.290 nan 0.000 0.509 238 T N -3.721 110.570 114.554 -0.439 0.000 2.907 238 T HA 0.485 4.837 4.350 0.002 0.000 0.290 238 T C 1.552 176.224 174.700 -0.047 0.000 1.066 238 T CA 0.421 62.420 62.100 -0.169 0.000 1.012 238 T CB 1.455 70.227 68.868 -0.159 0.000 1.184 238 T HN 0.794 nan 8.240 nan 0.000 0.522 239 S N 1.148 116.905 115.700 0.094 0.000 2.370 239 S HA -0.207 4.265 4.470 0.002 0.000 0.226 239 S C 2.036 176.700 174.600 0.107 0.000 1.033 239 S CA 1.342 59.648 58.200 0.178 0.000 1.011 239 S CB -0.839 62.429 63.200 0.113 0.000 0.852 239 S HN 0.703 nan 8.310 nan 0.000 0.457 240 M N 0.038 119.657 119.600 0.030 0.000 2.254 240 M HA 0.007 4.489 4.480 0.002 0.000 0.265 240 M C 2.089 178.350 176.300 -0.064 0.000 1.066 240 M CA 1.347 56.645 55.300 -0.004 0.000 1.123 240 M CB -0.250 32.344 32.600 -0.010 0.000 1.388 240 M HN 0.447 nan 8.290 nan 0.000 0.425 241 Y N 0.284 120.448 120.300 -0.227 0.000 2.145 241 Y HA -0.304 4.247 4.550 0.002 0.000 0.286 241 Y C 1.484 177.206 175.900 -0.298 0.000 1.145 241 Y CA 1.926 59.832 58.100 -0.323 0.000 1.148 241 Y CB -0.643 37.546 38.460 -0.450 0.000 0.981 241 Y HN 0.243 nan 8.280 nan 0.000 0.507 242 Y N 0.881 121.080 120.300 -0.167 0.000 2.145 242 Y HA -0.207 4.345 4.550 0.002 0.000 0.286 242 Y C 2.362 178.160 175.900 -0.170 0.000 1.145 242 Y CA 1.455 59.420 58.100 -0.225 0.000 1.148 242 Y CB -1.045 37.472 38.460 0.095 0.000 0.981 242 Y HN 0.168 nan 8.280 nan 0.000 0.507 243 D N 0.163 120.628 120.400 0.108 0.000 2.106 243 D HA -0.236 4.406 4.640 0.002 0.000 0.191 243 D C 2.306 178.585 176.300 -0.034 0.000 0.997 243 D CA 1.600 55.654 54.000 0.092 0.000 0.834 243 D CB -0.700 40.162 40.800 0.103 0.000 0.956 243 D HN 0.338 nan 8.370 nan 0.000 0.448 244 I N 0.190 120.624 120.570 -0.226 0.000 2.286 244 I HA -0.220 3.951 4.170 0.002 0.000 0.248 244 I C 2.191 178.148 176.117 -0.267 0.000 1.115 244 I CA 0.679 61.751 61.300 -0.381 0.000 1.392 244 I CB 0.195 37.866 38.000 -0.548 0.000 1.065 244 I HN -0.143 nan 8.210 nan 0.000 0.418 245 V N 0.165 119.821 119.914 -0.431 0.000 2.427 245 V HA -0.299 3.822 4.120 0.002 0.000 0.248 245 V C 1.499 177.395 176.094 -0.331 0.000 1.051 245 V CA 1.944 63.958 62.300 -0.478 0.000 1.048 245 V CB -0.884 30.453 31.823 -0.810 0.000 0.666 245 V HN 0.516 nan 8.190 nan 0.000 0.456 246 H N -0.718 118.331 119.070 -0.036 0.000 2.524 246 H HA 0.217 4.774 4.556 0.002 0.000 0.280 246 H C 0.783 176.150 175.328 0.065 0.000 1.018 246 H CA -0.158 55.902 56.048 0.020 0.000 1.165 246 H CB -0.061 29.720 29.762 0.031 0.000 1.411 246 H HN 0.419 nan 8.280 nan 0.000 0.569 247 Q N 0.370 120.268 119.800 0.163 0.000 2.481 247 Q HA -0.214 4.127 4.340 0.002 0.000 0.272 247 Q C -0.295 175.854 176.000 0.249 0.000 1.157 247 Q CA 0.264 56.206 55.803 0.231 0.000 0.935 247 Q CB -0.661 28.168 28.738 0.152 0.000 1.338 247 Q HN 0.488 nan 8.270 nan 0.000 0.494 248 Q N -0.172 119.781 119.800 0.255 0.000 2.249 248 Q HA 0.425 4.767 4.340 0.002 0.000 0.226 248 Q C -2.118 174.027 176.000 0.242 0.000 0.983 248 Q CA -2.064 53.871 55.803 0.220 0.000 0.930 248 Q CB 0.179 29.037 28.738 0.200 0.000 1.193 248 Q HN 0.002 nan 8.270 nan 0.000 0.508 249 P HA 0.108 nan 4.420 nan 0.000 0.269 249 P C -0.520 176.831 177.300 0.086 0.000 1.209 249 P CA 0.171 63.272 63.100 0.001 0.000 0.776 249 P CB 0.430 31.912 31.700 -0.363 0.000 0.876 250 L N 1.559 122.865 121.223 0.139 0.000 2.400 250 L HA 0.335 4.676 4.340 0.002 0.000 0.264 250 L C 1.394 178.398 176.870 0.224 0.000 1.061 250 L CA -0.536 54.401 54.840 0.161 0.000 0.799 250 L CB 0.476 42.600 42.059 0.107 0.000 1.240 250 L HN 0.348 nan 8.230 nan 0.000 0.461 251 E N 0.275 120.608 120.200 0.222 0.000 2.416 251 E HA -0.066 4.285 4.350 0.002 0.000 0.189 251 E C 1.558 178.250 176.600 0.154 0.000 1.091 251 E CA -0.002 56.520 56.400 0.203 0.000 0.889 251 E CB 0.421 30.184 29.700 0.106 0.000 1.015 251 E HN 0.527 nan 8.360 nan 0.000 0.479 252 V N 1.203 121.211 119.914 0.157 0.000 2.380 252 V HA -0.269 3.852 4.120 0.002 0.000 0.251 252 V C 1.858 178.074 176.094 0.203 0.000 1.063 252 V CA 1.871 64.272 62.300 0.169 0.000 1.055 252 V CB -0.003 31.922 31.823 0.170 0.000 0.657 252 V HN 0.215 nan 8.190 nan 0.000 0.455 253 E N 0.304 120.617 120.200 0.188 0.000 2.152 253 E HA 0.010 4.362 4.350 0.002 0.000 0.192 253 E C 2.147 178.847 176.600 0.166 0.000 0.983 253 E CA 1.305 57.820 56.400 0.192 0.000 0.818 253 E CB -0.436 29.359 29.700 0.158 0.000 0.758 253 E HN 0.715 nan 8.360 nan 0.000 0.467 254 A N 0.056 122.951 122.820 0.125 0.000 2.169 254 A HA 0.095 4.416 4.320 0.002 0.000 0.212 254 A C 1.875 179.489 177.584 0.051 0.000 1.153 254 A CA 0.439 52.517 52.037 0.069 0.000 0.756 254 A CB -0.008 18.996 19.000 0.008 0.000 0.813 254 A HN 0.099 nan 8.150 nan 0.000 0.471 255 I N -2.353 118.274 120.570 0.096 0.000 5.140 255 I HA 0.018 4.189 4.170 0.002 0.000 0.235 255 I C 2.190 178.392 176.117 0.142 0.000 0.959 255 I CA 0.011 61.356 61.300 0.075 0.000 1.873 255 I CB -0.567 37.464 38.000 0.051 0.000 1.501 255 I HN 0.045 nan 8.210 nan 0.000 0.467 256 Q N 1.508 121.401 119.800 0.155 0.000 2.112 256 Q HA -0.157 4.184 4.340 0.002 0.000 0.206 256 Q C 2.059 178.106 176.000 0.078 0.000 0.987 256 Q CA 2.187 58.099 55.803 0.181 0.000 0.858 256 Q CB -0.824 28.071 28.738 0.262 0.000 0.905 256 Q HN 0.693 nan 8.270 nan 0.000 0.420 257 G N -0.378 108.465 108.800 0.073 0.000 2.418 257 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 257 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 257 G C 1.236 176.111 174.900 -0.041 0.000 1.158 257 G CA 0.648 45.636 45.100 -0.187 0.000 0.771 257 G HN 0.370 nan 8.290 nan 0.000 0.545 258 F N 1.395 121.323 119.950 -0.036 0.000 2.102 258 F HA 0.001 4.529 4.527 0.002 0.000 0.298 258 F C 2.511 178.322 175.800 0.018 0.000 1.105 258 F CA 1.306 59.295 58.000 -0.018 0.000 1.239 258 F CB -0.143 38.833 39.000 -0.040 0.000 0.991 258 F HN 0.094 nan 8.300 nan 0.000 0.474 259 I N -0.802 119.848 120.570 0.133 0.000 2.226 259 I HA -0.330 3.841 4.170 0.002 0.000 0.245 259 I C 2.276 178.420 176.117 0.045 0.000 1.100 259 I CA 1.679 63.062 61.300 0.138 0.000 1.374 259 I CB -0.805 37.337 38.000 0.238 0.000 1.057 259 I HN 0.249 nan 8.210 nan 0.000 0.413 260 Y N 1.903 122.105 120.300 -0.163 0.000 2.224 260 Y HA -0.228 4.323 4.550 0.002 0.000 0.289 260 Y C 2.677 178.443 175.900 -0.223 0.000 1.146 260 Y CA 1.603 59.554 58.100 -0.248 0.000 1.182 260 Y CB -0.157 37.925 38.460 -0.631 0.000 0.983 260 Y HN -0.030 nan 8.280 nan 0.000 0.524 261 R N -0.722 119.690 120.500 -0.148 0.000 2.093 261 R HA -0.078 4.264 4.340 0.002 0.000 0.224 261 R C 2.216 178.372 176.300 -0.240 0.000 1.101 261 R CA 0.816 56.805 56.100 -0.184 0.000 0.979 261 R CB -0.117 30.103 30.300 -0.133 0.000 0.877 261 R HN 0.126 nan 8.270 nan 0.000 0.441 262 R N 0.965 121.301 120.500 -0.274 0.000 2.083 262 R HA -0.084 4.257 4.340 0.002 0.000 0.237 262 R C 2.150 178.442 176.300 -0.014 0.000 1.137 262 R CA 1.801 57.824 56.100 -0.129 0.000 0.951 262 R CB -1.191 29.092 30.300 -0.028 0.000 0.851 262 R HN 0.252 nan 8.270 nan 0.000 0.434 263 A N 1.256 124.033 122.820 -0.071 0.000 1.892 263 A HA -0.196 4.125 4.320 0.002 0.000 0.218 263 A C 2.074 179.573 177.584 -0.141 0.000 1.188 263 A CA 1.693 53.679 52.037 -0.084 0.000 0.631 263 A CB -0.350 18.566 19.000 -0.141 0.000 0.822 263 A HN 0.137 nan 8.150 nan 0.000 0.447 264 R N -0.448 119.888 120.500 -0.273 0.000 2.115 264 R HA -0.082 4.259 4.340 0.002 0.000 0.230 264 R C 1.880 178.081 176.300 -0.165 0.000 1.111 264 R CA 1.370 57.328 56.100 -0.237 0.000 0.976 264 R CB -0.706 29.420 30.300 -0.291 0.000 0.870 264 R HN 0.764 nan 8.270 nan 0.000 0.445 265 E N -0.100 119.989 120.200 -0.186 0.000 2.204 265 E HA -0.142 4.210 4.350 0.002 0.000 0.195 265 E C 0.987 177.383 176.600 -0.340 0.000 0.990 265 E CA 0.825 57.070 56.400 -0.259 0.000 0.821 265 E CB 0.109 29.612 29.700 -0.328 0.000 0.750 265 E HN 0.437 nan 8.360 nan 0.000 0.477 266 H N -0.430 118.581 119.070 -0.097 0.000 2.520 266 H HA 0.163 4.720 4.556 0.002 0.000 0.284 266 H C -0.200 175.084 175.328 -0.074 0.000 1.037 266 H CA 0.091 56.090 56.048 -0.080 0.000 1.168 266 H CB 0.133 29.845 29.762 -0.083 0.000 1.497 266 H HN 0.146 nan 8.280 nan 0.000 0.547 267 N N 1.042 119.734 118.700 -0.013 0.000 2.714 267 N HA -0.182 4.559 4.740 0.002 0.000 0.252 267 N C -0.698 174.804 175.510 -0.014 0.000 1.014 267 N CA 0.123 53.156 53.050 -0.028 0.000 0.735 267 N CB -1.178 37.293 38.487 -0.027 0.000 0.924 267 N HN 0.319 nan 8.380 nan 0.000 0.540 268 L N -0.697 120.516 121.223 -0.016 0.000 2.421 268 L HA 0.360 4.702 4.340 0.002 0.000 0.263 268 L C 0.715 177.572 176.870 -0.022 0.000 1.122 268 L CA -0.592 54.240 54.840 -0.013 0.000 0.804 268 L CB 0.554 42.608 42.059 -0.008 0.000 1.150 268 L HN 0.086 nan 8.230 nan 0.000 0.457 269 D N 0.968 121.365 120.400 -0.004 0.000 2.359 269 D HA 0.219 4.860 4.640 0.002 0.000 0.230 269 D C -0.432 175.885 176.300 0.028 0.000 1.118 269 D CA -0.156 53.846 54.000 0.004 0.000 0.844 269 D CB 0.787 41.592 40.800 0.008 0.000 1.059 269 D HN 0.552 nan 8.370 nan 0.000 0.493 270 T N 2.124 116.697 114.554 0.031 0.000 3.418 270 T HA 0.320 4.671 4.350 0.002 0.000 0.315 270 T C -2.035 172.717 174.700 0.086 0.000 1.447 270 T CA -1.234 60.914 62.100 0.082 0.000 1.641 270 T CB 1.453 70.368 68.868 0.079 0.000 0.904 270 T HN 0.125 nan 8.240 nan 0.000 0.640 271 P HA -0.112 nan 4.420 nan 0.000 0.217 271 P C 0.749 178.003 177.300 -0.077 0.000 1.150 271 P CA 0.993 64.037 63.100 -0.093 0.000 0.832 271 P CB 0.019 31.556 31.700 -0.270 0.000 0.787 272 Y N -0.109 120.255 120.300 0.106 0.000 2.163 272 Y HA -0.103 4.449 4.550 0.003 0.000 0.288 272 Y C 2.650 178.641 175.900 0.152 0.000 1.136 272 Y CA 0.709 58.880 58.100 0.118 0.000 1.147 272 Y CB -1.518 37.001 38.460 0.100 0.000 0.987 272 Y HN -0.155 nan 8.280 nan 0.000 0.509 273 L N 0.458 121.875 121.223 0.322 0.000 2.046 273 L HA -0.212 4.130 4.340 0.002 0.000 0.208 273 L C 1.582 178.654 176.870 0.336 0.000 1.077 273 L CA 2.007 57.025 54.840 0.295 0.000 0.747 273 L CB -0.798 41.416 42.059 0.259 0.000 0.896 273 L HN 0.082 nan 8.230 nan 0.000 0.432 274 D N -1.086 119.500 120.400 0.310 0.000 2.117 274 D HA -0.193 4.448 4.640 0.002 0.000 0.197 274 D C 2.228 178.675 176.300 0.245 0.000 0.987 274 D CA 1.822 56.050 54.000 0.380 0.000 0.829 274 D CB -0.542 40.433 40.800 0.291 0.000 0.961 274 D HN 0.531 nan 8.370 nan 0.000 0.460 275 T N -0.339 114.322 114.554 0.178 0.000 2.777 275 T HA -0.141 4.211 4.350 0.002 0.000 0.266 275 T C 2.021 176.866 174.700 0.241 0.000 1.040 275 T CA 0.688 62.878 62.100 0.150 0.000 1.141 275 T CB -0.284 68.672 68.868 0.146 0.000 0.868 275 T HN -0.080 nan 8.240 nan 0.000 0.444 276 I N 0.383 121.119 120.570 0.277 0.000 2.179 276 I HA -0.015 4.157 4.170 0.002 0.000 0.242 276 I C 2.183 178.443 176.117 0.238 0.000 1.088 276 I CA 1.217 62.684 61.300 0.278 0.000 1.357 276 I CB -0.888 37.255 38.000 0.238 0.000 1.051 276 I HN 0.360 nan 8.210 nan 0.000 0.409 277 Y N 1.010 121.362 120.300 0.087 0.000 2.114 277 Y HA -0.312 4.239 4.550 0.003 0.000 0.282 277 Y C 2.752 178.588 175.900 -0.106 0.000 1.165 277 Y CA 1.809 59.884 58.100 -0.041 0.000 1.148 277 Y CB -0.690 37.649 38.460 -0.202 0.000 0.972 277 Y HN 0.117 nan 8.280 nan 0.000 0.504 278 S N 0.085 115.645 115.700 -0.234 0.000 2.359 278 S HA -0.210 4.262 4.470 0.002 0.000 0.223 278 S C 1.817 176.185 174.600 -0.386 0.000 1.039 278 S CA 1.758 59.716 58.200 -0.403 0.000 1.042 278 S CB -0.783 62.187 63.200 -0.383 0.000 0.915 278 S HN 0.456 nan 8.310 nan 0.000 0.439 279 F N 1.476 121.365 119.950 -0.101 0.000 2.134 279 F HA 0.013 4.541 4.527 0.001 0.000 0.299 279 F C 2.064 177.833 175.800 -0.052 0.000 1.097 279 F CA 0.716 58.684 58.000 -0.054 0.000 1.264 279 F CB -0.674 38.319 39.000 -0.010 0.000 1.001 279 F HN 0.120 nan 8.300 nan 0.000 0.479 280 L N -0.586 120.691 121.223 0.091 0.000 2.056 280 L HA -0.181 4.161 4.340 0.002 0.000 0.207 280 L C 2.585 179.448 176.870 -0.012 0.000 1.078 280 L CA 1.205 56.077 54.840 0.054 0.000 0.749 280 L CB -0.538 41.556 42.059 0.058 0.000 0.901 280 L HN 0.026 nan 8.230 nan 0.000 0.433 281 R N 0.946 121.271 120.500 -0.291 0.000 2.081 281 R HA -0.121 4.220 4.340 0.002 0.000 0.235 281 R C 2.203 178.397 176.300 -0.177 0.000 1.131 281 R CA 1.699 57.579 56.100 -0.367 0.000 0.960 281 R CB -0.612 29.160 30.300 -0.881 0.000 0.856 281 R HN 0.273 nan 8.270 nan 0.000 0.436 282 A N -0.369 122.364 122.820 -0.146 0.000 1.902 282 A HA -0.191 4.131 4.320 0.002 0.000 0.217 282 A C 2.182 179.776 177.584 0.016 0.000 1.181 282 A CA 1.504 53.501 52.037 -0.066 0.000 0.623 282 A CB -1.010 17.961 19.000 -0.048 0.000 0.818 282 A HN 0.636 nan 8.150 nan 0.000 0.443 283 Y N 0.199 120.491 120.300 -0.013 0.000 2.145 283 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 283 Y C 2.547 178.446 175.900 -0.001 0.000 1.145 283 Y CA 2.445 60.553 58.100 0.014 0.000 1.148 283 Y CB -0.396 38.077 38.460 0.021 0.000 0.981 283 Y HN 0.386 nan 8.280 nan 0.000 0.507 284 Q N 0.102 119.952 119.800 0.083 0.000 2.084 284 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 284 Q C 2.166 178.102 176.000 -0.108 0.000 0.978 284 Q CA 2.109 57.911 55.803 -0.001 0.000 0.844 284 Q CB -0.223 28.546 28.738 0.052 0.000 0.898 284 Q HN 0.449 nan 8.270 nan 0.000 0.426 285 Q N -0.077 119.666 119.800 -0.094 0.000 2.084 285 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 285 Q C 1.828 177.781 176.000 -0.079 0.000 0.978 285 Q CA 1.700 57.450 55.803 -0.088 0.000 0.844 285 Q CB -0.662 28.019 28.738 -0.095 0.000 0.898 285 Q HN 0.486 nan 8.270 nan 0.000 0.426 286 N N 0.767 119.411 118.700 -0.094 0.000 2.104 286 N HA -0.186 4.555 4.740 0.002 0.000 0.190 286 N C 1.648 177.135 175.510 -0.038 0.000 1.024 286 N CA 1.334 54.368 53.050 -0.027 0.000 0.853 286 N CB 0.035 38.499 38.487 -0.039 0.000 1.008 286 N HN 0.152 nan 8.380 nan 0.000 0.424 287 E N -0.217 119.854 120.200 -0.215 0.000 2.047 287 E HA -0.098 4.254 4.350 0.002 0.000 0.191 287 E C 1.895 178.470 176.600 -0.042 0.000 0.987 287 E CA 1.341 57.635 56.400 -0.176 0.000 0.799 287 E CB -0.678 28.834 29.700 -0.314 0.000 0.752 287 E HN 0.501 nan 8.360 nan 0.000 0.449 288 G N -0.512 108.241 108.800 -0.078 0.000 2.432 288 G HA2 -0.284 3.677 3.960 0.002 0.000 0.219 288 G HA3 -0.284 3.677 3.960 0.002 0.000 0.219 288 G C 1.565 176.466 174.900 0.002 0.000 1.135 288 G CA 1.133 46.197 45.100 -0.060 0.000 0.767 288 G HN 0.377 nan 8.290 nan 0.000 0.550 289 H N -0.111 118.868 119.070 -0.152 0.000 2.428 289 H HA 0.062 4.619 4.556 0.002 0.000 0.296 289 H C 1.519 176.644 175.328 -0.337 0.000 1.062 289 H CA 1.040 56.928 56.048 -0.267 0.000 1.350 289 H CB 0.015 29.549 29.762 -0.381 0.000 1.403 289 H HN 0.385 nan 8.280 nan 0.000 0.533 290 H N -0.933 118.072 119.070 -0.107 0.000 2.505 290 H HA 0.100 4.657 4.556 0.002 0.000 0.286 290 H C 0.116 175.414 175.328 -0.050 0.000 1.072 290 H CA -0.007 55.954 56.048 -0.144 0.000 1.141 290 H CB -0.418 29.279 29.762 -0.107 0.000 1.550 290 H HN 0.433 nan 8.280 nan 0.000 0.547 291 H N 0.000 119.050 119.070 -0.034 0.000 2.539 291 H HA 0.000 4.557 4.556 0.002 0.000 0.296 291 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 291 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 291 H HN 0.000 nan 8.280 nan 0.000 0.496