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 3lnh_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPISCPENEK GEFPKNLVQI KSNRDKETKV FYSITGQGAD KPPVGVFIIE DATA SEQUENCE RETGWLKVTQ PLDREAIAKY ILYSHAVSSN GEAVEDPMEI VITVTDQNDN DATA SEQUENCE RPEFTQEVFE GSVAEGAVPG TSVMKVSATD ADDDVNTYNA AIAYTIVSQD DATA SEQUENCE PELPHKNMFT VNRDTGVISV LTSGLDRESY PTYTLVVQAA DLQGEGLSTT DATA SEQUENCE AKAVITVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.269 177.300 -0.052 0.000 1.155 5 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 5 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 6 P HA 0.398 nan 4.420 nan 0.000 0.271 6 P C 0.503 177.785 177.300 -0.030 0.000 1.220 6 P CA -0.266 62.807 63.100 -0.044 0.000 0.768 6 P CB 0.286 31.970 31.700 -0.027 0.000 0.848 7 I N -0.388 120.165 120.570 -0.029 0.000 6.673 7 I HA -0.246 3.906 4.170 -0.030 0.000 0.126 7 I C 0.045 176.153 176.117 -0.015 0.000 1.823 7 I CA 0.308 61.586 61.300 -0.038 0.000 2.064 7 I CB -1.808 36.139 38.000 -0.088 0.000 3.515 7 I HN 0.297 nan 8.210 nan 0.000 0.178 8 S N 1.203 116.910 115.700 0.012 0.000 2.508 8 S HA 0.615 5.067 4.470 -0.030 0.000 0.284 8 S C -0.348 174.290 174.600 0.062 0.000 1.192 8 S CA -0.328 57.893 58.200 0.035 0.000 1.070 8 S CB 1.961 65.177 63.200 0.026 0.000 1.004 8 S HN 0.497 nan 8.310 nan 0.000 0.493 9 C N 6.908 126.264 119.300 0.093 0.000 2.551 9 C HA 0.682 5.123 4.460 -0.030 0.000 0.332 9 C C -2.865 172.193 174.990 0.113 0.000 1.139 9 C CA -1.895 57.193 59.018 0.118 0.000 1.328 9 C CB 1.020 28.869 27.740 0.182 0.000 1.903 9 C HN 0.645 nan 8.230 nan 0.000 0.459 10 P HA 0.230 nan 4.420 nan 0.000 0.275 10 P C -0.693 176.665 177.300 0.097 0.000 1.227 10 P CA 0.188 63.337 63.100 0.080 0.000 0.781 10 P CB 0.482 32.219 31.700 0.060 0.000 0.906 11 E N 2.067 122.319 120.200 0.087 0.000 2.371 11 E HA 0.126 4.457 4.350 -0.030 0.000 0.257 11 E C -0.219 176.428 176.600 0.078 0.000 1.134 11 E CA -0.660 55.791 56.400 0.085 0.000 0.919 11 E CB -0.164 29.578 29.700 0.070 0.000 1.025 11 E HN 0.237 nan 8.360 nan 0.000 0.438 12 N N 0.440 119.185 118.700 0.075 0.000 2.735 12 N HA -0.175 4.547 4.740 -0.030 0.000 0.248 12 N C -1.171 174.399 175.510 0.101 0.000 1.083 12 N CA 1.156 54.249 53.050 0.072 0.000 0.703 12 N CB -1.349 37.168 38.487 0.050 0.000 1.005 12 N HN 0.631 nan 8.380 nan 0.000 0.550 13 E N 0.693 120.986 120.200 0.156 0.000 2.354 13 E HA 0.151 4.483 4.350 -0.030 0.000 0.269 13 E C 0.938 177.675 176.600 0.228 0.000 1.036 13 E CA -0.077 56.421 56.400 0.162 0.000 0.876 13 E CB 1.076 30.871 29.700 0.159 0.000 1.009 13 E HN 0.426 nan 8.360 nan 0.000 0.416 14 K N 0.749 121.209 120.400 0.099 0.000 2.450 14 K HA 0.750 5.052 4.320 -0.030 0.000 0.248 14 K C 0.495 177.057 176.600 -0.063 0.000 1.056 14 K CA -0.289 56.056 56.287 0.096 0.000 0.974 14 K CB 0.980 33.515 32.500 0.058 0.000 1.334 14 K HN 0.582 nan 8.250 nan 0.000 0.516 15 G N -0.060 108.711 108.800 -0.047 0.000 2.587 15 G HA2 -0.193 3.749 3.960 -0.030 0.000 0.212 15 G HA3 -0.193 3.749 3.960 -0.030 0.000 0.212 15 G C -1.320 173.464 174.900 -0.192 0.000 1.327 15 G CA -0.442 44.577 45.100 -0.135 0.000 0.898 15 G HN 0.696 nan 8.290 nan 0.000 0.551 16 E N -0.451 119.610 120.200 -0.232 0.000 2.313 16 E HA 0.547 4.879 4.350 -0.030 0.000 0.276 16 E C -0.651 175.736 176.600 -0.355 0.000 1.031 16 E CA -0.033 56.266 56.400 -0.169 0.000 0.857 16 E CB 0.750 30.388 29.700 -0.104 0.000 1.040 16 E HN 0.306 nan 8.360 nan 0.000 0.408 17 F N 2.589 122.517 119.950 -0.036 0.000 2.538 17 F HA 0.378 4.894 4.527 -0.018 0.000 0.325 17 F C -1.532 174.245 175.800 -0.039 0.000 1.066 17 F CA -1.938 56.037 58.000 -0.042 0.000 0.946 17 F CB 0.874 39.846 39.000 -0.047 0.000 1.199 17 F HN 0.358 nan 8.300 nan 0.000 0.473 18 P HA 0.352 nan 4.420 nan 0.000 0.276 18 P C -1.664 175.646 177.300 0.016 0.000 1.261 18 P CA -0.661 62.540 63.100 0.168 0.000 0.800 18 P CB 1.085 32.847 31.700 0.103 0.000 1.066 19 K N 1.118 121.534 120.400 0.027 0.000 2.324 19 K HA 0.339 4.641 4.320 -0.030 0.000 0.253 19 K C -0.432 176.164 176.600 -0.007 0.000 0.932 19 K CA -0.796 55.448 56.287 -0.071 0.000 0.799 19 K CB 1.259 33.674 32.500 -0.141 0.000 1.154 19 K HN 0.296 nan 8.250 nan 0.000 0.425 20 N N 2.520 121.177 118.700 -0.073 0.000 2.483 20 N HA 0.055 4.777 4.740 -0.030 0.000 0.264 20 N C 0.483 176.043 175.510 0.083 0.000 1.197 20 N CA 0.220 53.250 53.050 -0.034 0.000 0.927 20 N CB 0.652 38.957 38.487 -0.304 0.000 1.065 20 N HN 0.484 nan 8.380 nan 0.000 0.461 21 L N 1.199 122.538 121.223 0.193 0.000 2.453 21 L HA 0.384 4.706 4.340 -0.030 0.000 0.190 21 L C 0.401 177.392 176.870 0.202 0.000 1.093 21 L CA 0.258 55.198 54.840 0.167 0.000 0.834 21 L CB 0.255 42.398 42.059 0.140 0.000 1.090 21 L HN 0.272 nan 8.230 nan 0.000 0.489 22 V N -0.608 119.455 119.914 0.248 0.000 3.167 22 V HA 0.255 4.357 4.120 -0.030 0.000 0.293 22 V C -1.728 174.277 176.094 -0.148 0.000 1.379 22 V CA -0.559 61.804 62.300 0.105 0.000 1.019 22 V CB 2.363 34.169 31.823 -0.028 0.000 1.115 22 V HN 0.222 nan 8.190 nan 0.000 0.442 23 Q N 4.238 123.605 119.800 -0.721 0.000 2.331 23 Q HA 0.495 4.817 4.340 -0.030 0.000 0.257 23 Q C -1.022 174.580 176.000 -0.663 0.000 0.957 23 Q CA -0.690 54.398 55.803 -1.191 0.000 0.923 23 Q CB 1.265 28.812 28.738 -1.984 0.000 1.212 23 Q HN 0.642 nan 8.270 nan 0.000 0.443 24 I N 4.145 124.358 120.570 -0.595 0.000 2.371 24 I HA 0.266 4.418 4.170 -0.030 0.000 0.290 24 I C -0.032 175.723 176.117 -0.603 0.000 1.028 24 I CA 0.115 61.120 61.300 -0.491 0.000 1.345 24 I CB 0.825 38.577 38.000 -0.413 0.000 1.407 24 I HN 0.569 nan 8.210 nan 0.000 0.501 25 K N 3.646 123.851 120.400 -0.325 0.000 2.378 25 K HA 0.425 4.727 4.320 -0.030 0.000 0.252 25 K C -0.609 175.998 176.600 0.013 0.000 0.931 25 K CA -0.535 55.653 56.287 -0.165 0.000 0.794 25 K CB 2.621 35.031 32.500 -0.150 0.000 1.181 25 K HN 0.536 nan 8.250 nan 0.000 0.425 26 S N 1.164 116.962 115.700 0.163 0.000 2.565 26 S HA 0.174 4.626 4.470 -0.030 0.000 0.290 26 S C 0.691 175.323 174.600 0.054 0.000 1.150 26 S CA -0.501 57.766 58.200 0.111 0.000 1.058 26 S CB 0.747 64.025 63.200 0.130 0.000 1.032 26 S HN 0.659 nan 8.310 nan 0.000 0.510 27 N N 2.573 121.289 118.700 0.026 0.000 2.036 27 N HA -0.097 4.625 4.740 -0.030 0.000 0.195 27 N C 0.635 176.153 175.510 0.013 0.000 1.037 27 N CA 1.179 54.237 53.050 0.013 0.000 0.855 27 N CB -0.155 38.337 38.487 0.007 0.000 1.033 27 N HN 0.531 nan 8.380 nan 0.000 0.423 28 R N 1.380 121.888 120.500 0.013 0.000 4.739 28 R HA -0.025 4.297 4.340 -0.030 0.000 0.203 28 R C -0.175 176.125 176.300 -0.001 0.000 2.125 28 R CA 0.227 56.330 56.100 0.005 0.000 1.743 28 R CB -0.344 29.957 30.300 0.002 0.000 1.271 28 R HN 0.517 nan 8.270 nan 0.000 0.746 29 D N -0.946 119.458 120.400 0.007 0.000 2.367 29 D HA -0.051 4.570 4.640 -0.030 0.000 0.207 29 D C 1.015 177.313 176.300 -0.003 0.000 1.034 29 D CA 0.348 54.349 54.000 0.001 0.000 0.861 29 D CB 0.239 41.059 40.800 0.033 0.000 0.943 29 D HN 0.084 nan 8.370 nan 0.000 0.515 30 K N 0.634 121.034 120.400 -0.000 0.000 2.044 30 K HA 0.008 4.310 4.320 -0.030 0.000 0.204 30 K C 1.983 178.582 176.600 -0.002 0.000 1.049 30 K CA 0.924 57.210 56.287 -0.001 0.000 0.945 30 K CB 0.113 32.614 32.500 0.000 0.000 0.724 30 K HN 0.125 nan 8.250 nan 0.000 0.440 31 E N 0.379 120.578 120.200 -0.001 0.000 2.051 31 E HA -0.097 4.235 4.350 -0.030 0.000 0.192 31 E C 0.473 177.073 176.600 0.000 0.000 0.991 31 E CA 1.307 57.708 56.400 0.000 0.000 0.799 31 E CB 0.115 29.815 29.700 0.001 0.000 0.748 31 E HN 0.350 nan 8.360 nan 0.000 0.449 32 T N -0.907 113.644 114.554 -0.003 0.000 2.900 32 T HA 0.421 4.753 4.350 -0.030 0.000 0.295 32 T C -0.626 174.065 174.700 -0.014 0.000 1.044 32 T CA -1.230 60.869 62.100 -0.001 0.000 0.995 32 T CB 2.251 71.121 68.868 0.003 0.000 1.072 32 T HN -0.191 nan 8.240 nan 0.000 0.473 33 K N 1.761 122.159 120.400 -0.004 0.000 2.416 33 K HA 0.406 4.708 4.320 -0.030 0.000 0.283 33 K C -0.934 175.635 176.600 -0.052 0.000 1.037 33 K CA -0.224 56.041 56.287 -0.037 0.000 0.995 33 K CB -0.145 32.356 32.500 0.002 0.000 0.938 33 K HN 0.547 nan 8.250 nan 0.000 0.475 34 V N 6.162 125.966 119.914 -0.184 0.000 2.459 34 V HA 0.448 4.550 4.120 -0.030 0.000 0.295 34 V C -0.689 175.110 176.094 -0.492 0.000 1.029 34 V CA -0.696 61.435 62.300 -0.283 0.000 0.874 34 V CB 0.871 32.451 31.823 -0.404 0.000 0.985 34 V HN 0.596 nan 8.190 nan 0.000 0.438 35 F N 3.695 123.444 119.950 -0.336 0.000 2.436 35 F HA 0.612 5.121 4.527 -0.030 0.000 0.340 35 F C -0.257 175.366 175.800 -0.294 0.000 1.113 35 F CA -0.507 57.355 58.000 -0.229 0.000 1.022 35 F CB 1.304 40.254 39.000 -0.083 0.000 1.128 35 F HN 0.359 nan 8.300 nan 0.000 0.466 36 Y N 1.193 121.593 120.300 0.167 0.000 2.361 36 Y HA 0.623 5.155 4.550 -0.029 0.000 0.332 36 Y C 0.244 176.237 175.900 0.155 0.000 1.101 36 Y CA -0.462 57.713 58.100 0.126 0.000 1.137 36 Y CB 1.827 40.319 38.460 0.053 0.000 1.207 36 Y HN 0.448 nan 8.280 nan 0.000 0.463 37 S N 2.953 118.846 115.700 0.321 0.000 2.618 37 S HA 0.762 5.214 4.470 -0.030 0.000 0.277 37 S C -1.203 173.570 174.600 0.289 0.000 1.138 37 S CA -0.867 57.492 58.200 0.265 0.000 0.844 37 S CB 1.767 65.094 63.200 0.211 0.000 1.127 37 S HN 0.559 nan 8.310 nan 0.000 0.474 38 I N -0.252 120.467 120.570 0.248 0.000 2.582 38 I HA 0.812 4.963 4.170 -0.030 0.000 0.292 38 I C -0.306 175.963 176.117 0.252 0.000 1.066 38 I CA -0.636 60.807 61.300 0.238 0.000 1.053 38 I CB 2.188 40.277 38.000 0.147 0.000 1.241 38 I HN 0.647 nan 8.210 nan 0.000 0.421 39 T N 1.270 116.007 114.554 0.306 0.000 2.926 39 T HA 0.982 5.314 4.350 -0.030 0.000 0.289 39 T C 0.141 174.991 174.700 0.251 0.000 1.054 39 T CA -0.450 61.809 62.100 0.266 0.000 1.015 39 T CB 1.579 70.631 68.868 0.307 0.000 1.167 39 T HN 1.945 nan 8.240 nan 0.000 0.526 40 G N 0.280 109.206 108.800 0.211 0.000 2.497 40 G HA2 0.051 3.992 3.960 -0.030 0.000 0.686 40 G HA3 0.051 3.992 3.960 -0.030 0.000 0.686 40 G C -1.159 173.850 174.900 0.182 0.000 1.288 40 G CA -1.133 44.093 45.100 0.209 0.000 0.899 40 G HN 0.924 nan 8.290 nan 0.000 0.608 41 Q N 0.402 120.308 119.800 0.178 0.000 2.263 41 Q HA 0.413 4.735 4.340 -0.030 0.000 0.270 41 Q C 1.313 177.489 176.000 0.292 0.000 1.104 41 Q CA 1.553 57.467 55.803 0.184 0.000 0.909 41 Q CB 0.557 29.378 28.738 0.139 0.000 1.214 41 Q HN 2.242 nan 8.270 nan 0.000 0.400 42 G N 1.176 110.146 108.800 0.282 0.000 2.336 42 G HA2 -0.198 3.744 3.960 -0.030 0.000 0.194 42 G HA3 -0.198 3.744 3.960 -0.030 0.000 0.194 42 G C 0.353 175.401 174.900 0.247 0.000 0.999 42 G CA 0.083 45.394 45.100 0.351 0.000 0.669 42 G HN 0.680 nan 8.290 nan 0.000 0.482 43 A N 0.894 123.834 122.820 0.201 0.000 2.284 43 A HA 0.560 4.862 4.320 -0.030 0.000 0.219 43 A C 1.715 179.373 177.584 0.122 0.000 2.353 43 A CA 1.554 53.690 52.037 0.165 0.000 1.164 43 A CB -0.302 18.799 19.000 0.169 0.000 1.293 43 A HN 0.501 nan 8.150 nan 0.000 0.586 44 D N -0.284 120.187 120.400 0.118 0.000 2.346 44 D HA 0.070 4.692 4.640 -0.030 0.000 0.206 44 D C 0.189 176.536 176.300 0.079 0.000 1.001 44 D CA 0.514 54.567 54.000 0.088 0.000 0.871 44 D CB 0.058 40.907 40.800 0.081 0.000 0.943 44 D HN 0.055 nan 8.370 nan 0.000 0.518 45 K N 0.988 121.445 120.400 0.096 0.000 2.156 45 K HA 0.441 4.743 4.320 -0.030 0.000 0.250 45 K C -2.642 174.012 176.600 0.091 0.000 0.955 45 K CA -2.561 53.776 56.287 0.085 0.000 0.855 45 K CB 1.083 33.636 32.500 0.089 0.000 1.101 45 K HN -0.092 nan 8.250 nan 0.000 0.434 46 P HA 0.026 nan 4.420 nan 0.000 0.262 46 P C -2.364 174.994 177.300 0.097 0.000 1.182 46 P CA -0.672 62.470 63.100 0.070 0.000 0.761 46 P CB -0.224 31.505 31.700 0.049 0.000 0.795 47 P HA 0.052 nan 4.420 nan 0.000 0.281 47 P C -0.498 176.852 177.300 0.082 0.000 1.286 47 P CA 0.048 63.201 63.100 0.089 0.000 0.772 47 P CB 0.366 32.126 31.700 0.099 0.000 0.862 48 V N 3.646 123.592 119.914 0.054 0.000 2.585 48 V HA 0.312 4.414 4.120 -0.030 0.000 0.296 48 V C 1.732 177.838 176.094 0.020 0.000 1.035 48 V CA 1.498 63.826 62.300 0.047 0.000 1.084 48 V CB -0.116 31.730 31.823 0.038 0.000 0.953 48 V HN 1.004 nan 8.190 nan 0.000 0.483 49 G N 3.569 112.384 108.800 0.025 0.000 2.157 49 G HA2 -0.242 3.700 3.960 -0.030 0.000 0.248 49 G HA3 -0.242 3.700 3.960 -0.030 0.000 0.248 49 G C 0.539 175.388 174.900 -0.085 0.000 0.979 49 G CA 0.228 45.324 45.100 -0.007 0.000 0.650 49 G HN 0.634 nan 8.290 nan 0.000 0.529 50 V N -0.737 119.092 119.914 -0.141 0.000 2.343 50 V HA 0.140 4.242 4.120 -0.030 0.000 0.247 50 V C 1.255 176.942 176.094 -0.679 0.000 1.051 50 V CA 1.917 63.968 62.300 -0.414 0.000 1.036 50 V CB -0.439 31.106 31.823 -0.463 0.000 0.654 50 V HN 0.340 nan 8.190 nan 0.000 0.451 51 F N -0.272 119.610 119.950 -0.113 0.000 2.495 51 F HA 0.711 5.220 4.527 -0.030 0.000 0.327 51 F C -0.056 175.735 175.800 -0.014 0.000 1.103 51 F CA -1.161 56.791 58.000 -0.080 0.000 0.949 51 F CB 1.432 40.354 39.000 -0.129 0.000 1.142 51 F HN -0.045 nan 8.300 nan 0.000 0.457 52 I N 0.766 121.447 120.570 0.186 0.000 3.042 52 I HA 0.752 4.904 4.170 -0.030 0.000 0.310 52 I C -1.625 174.585 176.117 0.154 0.000 1.117 52 I CA -1.097 60.289 61.300 0.143 0.000 1.003 52 I CB 2.840 40.900 38.000 0.100 0.000 1.228 52 I HN 0.617 nan 8.210 nan 0.000 0.443 53 I N 1.997 122.653 120.570 0.144 0.000 2.512 53 I HA 0.318 4.470 4.170 -0.030 0.000 0.287 53 I C -0.254 175.956 176.117 0.155 0.000 1.069 53 I CA -0.345 61.042 61.300 0.145 0.000 1.056 53 I CB 1.810 39.888 38.000 0.130 0.000 1.229 53 I HN 0.743 nan 8.210 nan 0.000 0.429 54 E N 6.464 126.762 120.200 0.163 0.000 2.765 54 E HA -0.137 4.194 4.350 -0.030 0.000 0.256 54 E C 0.955 177.667 176.600 0.187 0.000 0.935 54 E CA 0.305 56.804 56.400 0.166 0.000 0.954 54 E CB 0.570 30.383 29.700 0.189 0.000 0.908 54 E HN 0.558 nan 8.360 nan 0.000 0.500 55 R N 3.709 124.329 120.500 0.200 0.000 2.115 55 R HA -0.146 4.176 4.340 -0.030 0.000 0.230 55 R C 0.954 177.366 176.300 0.187 0.000 1.111 55 R CA 1.310 57.566 56.100 0.260 0.000 0.976 55 R CB 0.066 30.564 30.300 0.331 0.000 0.870 55 R HN 0.502 nan 8.270 nan 0.000 0.445 56 E N 0.462 120.712 120.200 0.082 0.000 2.201 56 E HA -0.036 4.296 4.350 -0.030 0.000 0.193 56 E C 1.742 178.394 176.600 0.087 0.000 0.957 56 E CA 1.309 57.673 56.400 -0.060 0.000 0.858 56 E CB 0.504 30.131 29.700 -0.121 0.000 0.816 56 E HN 0.552 nan 8.360 nan 0.000 0.475 57 T N -2.915 111.704 114.554 0.108 0.000 3.044 57 T HA 0.175 4.507 4.350 -0.030 0.000 0.255 57 T C 1.631 176.225 174.700 -0.177 0.000 1.073 57 T CA 0.728 62.864 62.100 0.060 0.000 1.125 57 T CB 0.520 69.523 68.868 0.225 0.000 0.908 57 T HN 0.240 nan 8.240 nan 0.000 0.480 58 G N 0.475 109.170 108.800 -0.176 0.000 2.141 58 G HA2 -0.211 3.731 3.960 -0.030 0.000 0.242 58 G HA3 -0.211 3.731 3.960 -0.030 0.000 0.242 58 G C -0.188 174.490 174.900 -0.370 0.000 0.982 58 G CA -0.246 44.521 45.100 -0.554 0.000 0.662 58 G HN 0.608 nan 8.290 nan 0.000 0.527 59 W N 0.523 121.747 121.300 -0.127 0.000 2.529 59 W HA 0.593 5.244 4.660 -0.014 0.000 0.319 59 W C 1.058 177.555 176.519 -0.036 0.000 1.362 59 W CA -0.706 56.593 57.345 -0.077 0.000 1.348 59 W CB 0.453 29.887 29.460 -0.043 0.000 1.403 59 W HN 0.168 nan 8.180 nan 0.000 0.519 60 L N 5.421 126.759 121.223 0.192 0.000 2.367 60 L HA 0.244 4.566 4.340 -0.030 0.000 0.275 60 L C -0.066 176.936 176.870 0.221 0.000 1.129 60 L CA 0.249 55.182 54.840 0.155 0.000 0.839 60 L CB 0.306 42.399 42.059 0.056 0.000 1.133 60 L HN 0.387 nan 8.230 nan 0.000 0.453 61 K N 3.146 123.674 120.400 0.212 0.000 2.435 61 K HA 0.517 4.818 4.320 -0.030 0.000 0.251 61 K C -1.459 175.286 176.600 0.242 0.000 0.954 61 K CA -0.729 55.677 56.287 0.197 0.000 0.820 61 K CB 2.850 35.431 32.500 0.135 0.000 1.292 61 K HN 0.274 nan 8.250 nan 0.000 0.436 62 V N 1.933 121.965 119.914 0.197 0.000 2.472 62 V HA 0.224 4.326 4.120 -0.030 0.000 0.290 62 V C 0.680 176.814 176.094 0.066 0.000 1.037 62 V CA -0.004 62.306 62.300 0.016 0.000 0.908 62 V CB 1.433 33.268 31.823 0.021 0.000 0.985 62 V HN 1.007 nan 8.190 nan 0.000 0.454 63 T N 2.618 117.097 114.554 -0.125 0.000 3.060 63 T HA 0.279 4.611 4.350 -0.030 0.000 0.249 63 T C 0.269 174.736 174.700 -0.389 0.000 1.079 63 T CA 0.420 62.472 62.100 -0.080 0.000 1.013 63 T CB -0.157 68.644 68.868 -0.111 0.000 0.975 63 T HN 0.886 nan 8.240 nan 0.000 0.518 64 Q N -0.487 118.908 119.800 -0.674 0.000 2.522 64 Q HA 0.569 4.891 4.340 -0.030 0.000 0.285 64 Q C -3.469 172.025 176.000 -0.844 0.000 0.982 64 Q CA -2.519 52.641 55.803 -1.072 0.000 0.805 64 Q CB 0.673 29.084 28.738 -0.545 0.000 1.457 64 Q HN -0.104 nan 8.270 nan 0.000 0.394 65 P HA 0.057 nan 4.420 nan 0.000 0.266 65 P C -0.795 176.437 177.300 -0.114 0.000 1.195 65 P CA 0.242 63.239 63.100 -0.171 0.000 0.768 65 P CB 0.424 32.073 31.700 -0.085 0.000 0.838 66 L N 2.204 123.425 121.223 -0.005 0.000 2.400 66 L HA 0.537 4.859 4.340 -0.030 0.000 0.264 66 L C 0.415 177.319 176.870 0.057 0.000 1.061 66 L CA -0.412 54.453 54.840 0.042 0.000 0.799 66 L CB 0.830 42.965 42.059 0.127 0.000 1.240 66 L HN 0.286 nan 8.230 nan 0.000 0.461 67 D N -0.210 120.235 120.400 0.075 0.000 2.476 67 D HA 0.182 4.804 4.640 -0.030 0.000 0.251 67 D C 0.492 176.824 176.300 0.053 0.000 1.291 67 D CA -0.475 53.555 54.000 0.051 0.000 0.939 67 D CB 1.332 42.149 40.800 0.028 0.000 1.221 67 D HN 0.355 nan 8.370 nan 0.000 0.567 68 R N 2.192 122.721 120.500 0.049 0.000 2.152 68 R HA -0.116 4.206 4.340 -0.030 0.000 0.232 68 R C 0.511 176.816 176.300 0.009 0.000 1.117 68 R CA 1.295 57.417 56.100 0.036 0.000 0.981 68 R CB 0.406 30.726 30.300 0.035 0.000 0.870 68 R HN 0.343 nan 8.270 nan 0.000 0.451 69 E N -0.626 119.579 120.200 0.008 0.000 2.427 69 E HA 0.006 4.338 4.350 -0.030 0.000 0.196 69 E C 1.197 177.792 176.600 -0.008 0.000 1.028 69 E CA 0.852 57.251 56.400 -0.002 0.000 0.864 69 E CB 0.347 30.048 29.700 0.001 0.000 0.813 69 E HN 0.401 nan 8.360 nan 0.000 0.514 70 A N 0.078 122.893 122.820 -0.007 0.000 1.909 70 A HA 0.296 4.597 4.320 -0.030 0.000 0.210 70 A C 0.648 178.203 177.584 -0.048 0.000 1.273 70 A CA 0.373 52.400 52.037 -0.017 0.000 0.654 70 A CB 0.418 19.417 19.000 -0.002 0.000 0.945 70 A HN 0.124 nan 8.150 nan 0.000 0.471 71 I N -1.196 119.335 120.570 -0.066 0.000 2.478 71 I HA 0.488 4.639 4.170 -0.030 0.000 0.287 71 I C 0.538 176.572 176.117 -0.138 0.000 1.042 71 I CA -0.326 60.863 61.300 -0.185 0.000 1.067 71 I CB 2.236 39.995 38.000 -0.402 0.000 1.233 71 I HN 0.196 nan 8.210 nan 0.000 0.431 72 A N 5.231 127.975 122.820 -0.125 0.000 2.197 72 A HA 0.270 4.572 4.320 -0.030 0.000 0.210 72 A C 0.714 178.274 177.584 -0.040 0.000 1.180 72 A CA 0.445 52.456 52.037 -0.044 0.000 0.846 72 A CB 0.361 19.344 19.000 -0.029 0.000 0.884 72 A HN 0.618 nan 8.150 nan 0.000 0.487 73 K N -0.163 120.153 120.400 -0.141 0.000 2.581 73 K HA 0.504 4.806 4.320 -0.030 0.000 0.249 73 K C -2.163 174.326 176.600 -0.185 0.000 0.966 73 K CA -0.462 55.774 56.287 -0.084 0.000 0.811 73 K CB 1.165 33.630 32.500 -0.058 0.000 1.223 73 K HN 0.204 nan 8.250 nan 0.000 0.438 74 Y N 3.637 123.934 120.300 -0.006 0.000 2.360 74 Y HA 0.455 4.988 4.550 -0.029 0.000 0.337 74 Y C 0.120 175.966 175.900 -0.090 0.000 1.039 74 Y CA -0.774 57.315 58.100 -0.019 0.000 1.109 74 Y CB 1.464 39.909 38.460 -0.025 0.000 1.201 74 Y HN 0.335 nan 8.280 nan 0.000 0.458 75 I N 5.312 125.928 120.570 0.076 0.000 2.359 75 I HA 0.341 4.492 4.170 -0.030 0.000 0.284 75 I C -0.779 175.310 176.117 -0.046 0.000 1.018 75 I CA -0.175 61.102 61.300 -0.039 0.000 1.173 75 I CB 0.575 38.555 38.000 -0.033 0.000 1.326 75 I HN 0.388 nan 8.210 nan 0.000 0.462 76 L N 5.760 126.879 121.223 -0.173 0.000 2.304 76 L HA 0.580 4.902 4.340 -0.030 0.000 0.268 76 L C -1.256 175.411 176.870 -0.339 0.000 1.010 76 L CA -0.999 53.768 54.840 -0.121 0.000 0.813 76 L CB 1.652 43.641 42.059 -0.117 0.000 1.315 76 L HN 0.358 nan 8.230 nan 0.000 0.445 77 Y N -0.356 119.927 120.300 -0.028 0.000 2.373 77 Y HA 0.297 4.829 4.550 -0.030 0.000 0.336 77 Y C 0.101 175.882 175.900 -0.199 0.000 0.979 77 Y CA -0.755 57.270 58.100 -0.125 0.000 1.080 77 Y CB 2.276 40.657 38.460 -0.131 0.000 1.190 77 Y HN 0.493 nan 8.280 nan 0.000 0.446 78 S N 3.355 118.993 115.700 -0.103 0.000 2.525 78 S HA 0.522 4.973 4.470 -0.030 0.000 0.278 78 S C -0.950 173.524 174.600 -0.209 0.000 1.234 78 S CA -0.653 57.507 58.200 -0.066 0.000 1.058 78 S CB 0.595 63.791 63.200 -0.007 0.000 0.983 78 S HN 0.656 nan 8.310 nan 0.000 0.495 79 H N 1.014 120.176 119.070 0.153 0.000 2.572 79 H HA 0.670 5.208 4.556 -0.031 0.000 0.359 79 H C -0.641 174.759 175.328 0.119 0.000 1.134 79 H CA -0.740 55.380 56.048 0.120 0.000 1.187 79 H CB 2.033 31.848 29.762 0.088 0.000 1.597 79 H HN 0.895 nan 8.280 nan 0.000 0.524 80 A N 3.198 126.117 122.820 0.166 0.000 2.323 80 A HA 0.509 4.811 4.320 -0.030 0.000 0.305 80 A C -0.699 176.879 177.584 -0.009 0.000 1.275 80 A CA -0.569 51.469 52.037 0.001 0.000 0.804 80 A CB 0.436 19.426 19.000 -0.016 0.000 1.152 80 A HN 0.356 nan 8.150 nan 0.000 0.487 81 V N 2.683 122.585 119.914 -0.019 0.000 2.495 81 V HA 0.563 4.665 4.120 -0.030 0.000 0.298 81 V C 0.756 176.866 176.094 0.028 0.000 1.031 81 V CA -0.315 61.991 62.300 0.010 0.000 0.871 81 V CB 1.748 33.581 31.823 0.017 0.000 0.988 81 V HN 1.056 nan 8.190 nan 0.000 0.432 82 S N 2.718 118.431 115.700 0.022 0.000 2.645 82 S HA 0.170 4.622 4.470 -0.030 0.000 0.266 82 S C 1.464 176.115 174.600 0.085 0.000 1.258 82 S CA 0.131 58.362 58.200 0.052 0.000 0.990 82 S CB 1.239 64.451 63.200 0.020 0.000 0.967 82 S HN 1.058 nan 8.310 nan 0.000 0.556 83 S N 1.182 116.958 115.700 0.127 0.000 2.440 83 S HA -0.227 4.225 4.470 -0.030 0.000 0.238 83 S C 1.334 175.941 174.600 0.011 0.000 1.010 83 S CA 1.252 59.508 58.200 0.093 0.000 0.972 83 S CB -1.162 62.121 63.200 0.139 0.000 0.774 83 S HN 0.946 nan 8.310 nan 0.000 0.501 84 N N 1.421 120.129 118.700 0.012 0.000 2.515 84 N HA 0.235 4.957 4.740 -0.030 0.000 0.185 84 N C 1.253 176.752 175.510 -0.019 0.000 1.109 84 N CA 0.807 53.855 53.050 -0.005 0.000 0.903 84 N CB -0.694 37.793 38.487 0.001 0.000 0.969 84 N HN 0.626 nan 8.380 nan 0.000 0.450 85 G N -1.259 107.526 108.800 -0.025 0.000 2.159 85 G HA2 -0.220 3.722 3.960 -0.030 0.000 0.227 85 G HA3 -0.220 3.722 3.960 -0.030 0.000 0.227 85 G C -0.708 174.178 174.900 -0.023 0.000 0.986 85 G CA -0.088 44.991 45.100 -0.036 0.000 0.651 85 G HN 0.361 nan 8.290 nan 0.000 0.523 86 E N 0.317 120.510 120.200 -0.011 0.000 2.191 86 E HA 0.629 4.961 4.350 -0.030 0.000 0.278 86 E C 0.495 177.096 176.600 0.002 0.000 0.972 86 E CA 0.048 56.445 56.400 -0.006 0.000 0.804 86 E CB 1.628 31.326 29.700 -0.003 0.000 1.110 86 E HN 0.755 nan 8.360 nan 0.000 0.394 87 A N 2.475 125.300 122.820 0.008 0.000 2.451 87 A HA 0.178 4.480 4.320 -0.030 0.000 0.266 87 A C 1.243 178.839 177.584 0.020 0.000 1.119 87 A CA -0.224 51.827 52.037 0.024 0.000 0.786 87 A CB -0.041 18.985 19.000 0.043 0.000 1.061 87 A HN 0.493 nan 8.150 nan 0.000 0.503 88 V N -0.382 119.542 119.914 0.016 0.000 3.174 88 V HA 0.200 4.302 4.120 -0.030 0.000 0.254 88 V C 0.442 176.548 176.094 0.020 0.000 1.120 88 V CA 0.704 63.010 62.300 0.011 0.000 1.114 88 V CB -0.537 31.284 31.823 -0.003 0.000 0.756 88 V HN 0.687 nan 8.190 nan 0.000 0.467 89 E N 0.778 120.998 120.200 0.033 0.000 2.277 89 E HA 0.408 4.739 4.350 -0.030 0.000 0.266 89 E C -1.270 175.359 176.600 0.048 0.000 0.901 89 E CA -0.717 55.706 56.400 0.038 0.000 0.782 89 E CB 1.820 31.548 29.700 0.047 0.000 1.228 89 E HN 0.324 nan 8.360 nan 0.000 0.424 90 D N 2.103 122.527 120.400 0.039 0.000 2.372 90 D HA 0.175 4.797 4.640 -0.030 0.000 0.243 90 D C -2.114 174.209 176.300 0.039 0.000 1.121 90 D CA -1.068 52.957 54.000 0.043 0.000 0.898 90 D CB 0.445 41.264 40.800 0.032 0.000 1.202 90 D HN -0.029 nan 8.370 nan 0.000 0.428 91 P HA 0.014 nan 4.420 nan 0.000 0.263 91 P C -0.290 177.051 177.300 0.068 0.000 1.195 91 P CA 0.275 63.342 63.100 -0.055 0.000 0.762 91 P CB 0.428 32.077 31.700 -0.086 0.000 0.799 92 M N 2.460 122.082 119.600 0.037 0.000 2.238 92 M HA 0.199 4.661 4.480 -0.030 0.000 0.350 92 M C 0.214 176.487 176.300 -0.045 0.000 1.138 92 M CA -0.672 54.649 55.300 0.034 0.000 1.040 92 M CB 1.016 33.603 32.600 -0.022 0.000 1.639 92 M HN 0.295 nan 8.290 nan 0.000 0.451 93 E N 4.823 124.938 120.200 -0.142 0.000 2.376 93 E HA 0.211 4.542 4.350 -0.030 0.000 0.266 93 E C -1.436 174.954 176.600 -0.350 0.000 1.009 93 E CA 0.048 56.131 56.400 -0.527 0.000 0.902 93 E CB 0.609 30.096 29.700 -0.354 0.000 0.972 93 E HN 0.644 nan 8.360 nan 0.000 0.439 94 I N 5.401 125.727 120.570 -0.406 0.000 2.448 94 I HA 0.176 4.328 4.170 -0.030 0.000 0.281 94 I C -0.704 175.264 176.117 -0.247 0.000 1.027 94 I CA -0.893 60.249 61.300 -0.263 0.000 1.111 94 I CB 1.691 39.556 38.000 -0.227 0.000 1.236 94 I HN 0.258 nan 8.210 nan 0.000 0.452 95 V N 7.351 127.156 119.914 -0.183 0.000 2.461 95 V HA 0.373 4.475 4.120 -0.030 0.000 0.275 95 V C 0.256 176.281 176.094 -0.115 0.000 1.047 95 V CA -0.210 62.011 62.300 -0.131 0.000 0.955 95 V CB 1.520 33.287 31.823 -0.093 0.000 0.988 95 V HN 0.467 nan 8.190 nan 0.000 0.471 96 I N 4.136 124.654 120.570 -0.087 0.000 2.382 96 I HA 0.322 4.474 4.170 -0.030 0.000 0.286 96 I C 0.087 176.247 176.117 0.072 0.000 1.002 96 I CA -0.164 61.096 61.300 -0.067 0.000 1.135 96 I CB 1.763 39.597 38.000 -0.276 0.000 1.288 96 I HN 0.505 nan 8.210 nan 0.000 0.448 97 T N 5.736 120.322 114.554 0.053 0.000 2.799 97 T HA 0.356 4.688 4.350 -0.030 0.000 0.286 97 T C 0.048 174.814 174.700 0.111 0.000 0.973 97 T CA -0.410 61.732 62.100 0.069 0.000 1.035 97 T CB 1.691 70.576 68.868 0.029 0.000 0.932 97 T HN 0.183 nan 8.240 nan 0.000 0.469 98 V N 4.902 124.892 119.914 0.127 0.000 2.364 98 V HA 0.351 4.453 4.120 -0.030 0.000 0.272 98 V C 0.964 177.106 176.094 0.080 0.000 1.036 98 V CA -0.914 61.468 62.300 0.138 0.000 0.880 98 V CB 0.740 32.667 31.823 0.174 0.000 0.991 98 V HN 1.084 nan 8.190 nan 0.000 0.460 99 T N 0.724 115.321 114.554 0.072 0.000 2.909 99 T HA 0.386 4.718 4.350 -0.030 0.000 0.289 99 T C -0.321 174.404 174.700 0.043 0.000 1.005 99 T CA -0.713 61.414 62.100 0.046 0.000 1.084 99 T CB 1.429 70.321 68.868 0.040 0.000 0.975 99 T HN 0.616 nan 8.240 nan 0.000 0.509 100 D N 1.060 121.476 120.400 0.027 0.000 2.345 100 D HA 0.205 4.826 4.640 -0.030 0.000 0.247 100 D C -0.194 176.122 176.300 0.027 0.000 1.108 100 D CA -0.069 53.944 54.000 0.023 0.000 0.894 100 D CB 0.640 41.445 40.800 0.009 0.000 1.203 100 D HN 0.345 nan 8.370 nan 0.000 0.430 101 Q N 1.892 121.709 119.800 0.028 0.000 2.348 101 Q HA 0.251 4.573 4.340 -0.030 0.000 0.271 101 Q C -0.651 175.362 176.000 0.021 0.000 1.067 101 Q CA -0.821 54.998 55.803 0.027 0.000 0.839 101 Q CB 1.529 30.286 28.738 0.031 0.000 1.354 101 Q HN 0.425 nan 8.270 nan 0.000 0.447 102 N N 2.348 121.060 118.700 0.021 0.000 2.895 102 N HA -0.034 4.688 4.740 -0.030 0.000 0.277 102 N C -0.499 175.019 175.510 0.014 0.000 1.185 102 N CA 0.107 53.167 53.050 0.017 0.000 1.106 102 N CB 0.080 38.579 38.487 0.020 0.000 1.422 102 N HN 0.400 nan 8.380 nan 0.000 0.521 103 D N -0.447 119.961 120.400 0.013 0.000 2.440 103 D HA 0.069 4.691 4.640 -0.030 0.000 0.216 103 D C -0.633 175.672 176.300 0.009 0.000 1.150 103 D CA -0.130 53.878 54.000 0.013 0.000 0.832 103 D CB -0.221 40.589 40.800 0.017 0.000 0.992 103 D HN 0.148 nan 8.370 nan 0.000 0.502 104 N N 1.153 119.856 118.700 0.005 0.000 2.354 104 N HA 0.253 4.975 4.740 -0.030 0.000 0.287 104 N C -0.395 175.111 175.510 -0.006 0.000 1.016 104 N CA -0.535 52.515 53.050 0.001 0.000 0.871 104 N CB 2.209 40.694 38.487 -0.002 0.000 1.299 104 N HN -0.028 nan 8.380 nan 0.000 0.482 105 R N 1.584 122.083 120.500 -0.002 0.000 2.594 105 R HA 0.225 4.547 4.340 -0.030 0.000 0.272 105 R C -2.203 174.081 176.300 -0.026 0.000 1.074 105 R CA -1.179 54.917 56.100 -0.007 0.000 1.105 105 R CB -0.045 30.261 30.300 0.010 0.000 1.008 105 R HN 0.257 nan 8.270 nan 0.000 0.472 106 P HA -0.016 nan 4.420 nan 0.000 0.268 106 P C -0.871 176.376 177.300 -0.089 0.000 1.205 106 P CA 0.456 63.489 63.100 -0.112 0.000 0.771 106 P CB 0.646 32.227 31.700 -0.197 0.000 0.858 107 E N 2.263 122.412 120.200 -0.085 0.000 2.224 107 E HA 0.316 4.648 4.350 -0.030 0.000 0.265 107 E C -0.531 176.074 176.600 0.008 0.000 0.878 107 E CA -0.685 55.718 56.400 0.006 0.000 0.759 107 E CB 1.092 30.818 29.700 0.043 0.000 1.164 107 E HN 0.287 nan 8.360 nan 0.000 0.414 108 F N 1.246 121.287 119.950 0.151 0.000 2.471 108 F HA -0.031 4.477 4.527 -0.030 0.000 0.353 108 F C 2.264 178.182 175.800 0.198 0.000 1.113 108 F CA 0.331 58.484 58.000 0.256 0.000 1.262 108 F CB 0.738 39.961 39.000 0.373 0.000 1.146 108 F HN 0.427 nan 8.300 nan 0.000 0.578 109 T N -0.888 113.942 114.554 0.459 0.000 2.833 109 T HA -0.106 4.226 4.350 -0.030 0.000 0.269 109 T C 0.478 175.211 174.700 0.056 0.000 1.054 109 T CA 1.008 63.254 62.100 0.243 0.000 1.135 109 T CB -0.212 68.820 68.868 0.273 0.000 0.869 109 T HN 0.606 nan 8.240 nan 0.000 0.466 110 Q N -0.621 119.082 119.800 -0.162 0.000 2.458 110 Q HA 0.441 4.763 4.340 -0.030 0.000 0.282 110 Q C 0.582 176.334 176.000 -0.413 0.000 1.106 110 Q CA -0.755 54.745 55.803 -0.505 0.000 0.814 110 Q CB 2.205 30.316 28.738 -1.045 0.000 1.425 110 Q HN 0.151 nan 8.270 nan 0.000 0.437 111 E N -0.176 119.849 120.200 -0.293 0.000 2.122 111 E HA 0.037 4.369 4.350 -0.030 0.000 0.190 111 E C -0.289 176.174 176.600 -0.229 0.000 0.977 111 E CA 0.676 56.969 56.400 -0.179 0.000 0.820 111 E CB 0.736 30.377 29.700 -0.098 0.000 0.770 111 E HN 0.172 nan 8.360 nan 0.000 0.462 112 V N 1.816 121.542 119.914 -0.312 0.000 2.447 112 V HA 0.236 4.338 4.120 -0.030 0.000 0.292 112 V C -0.915 174.999 176.094 -0.300 0.000 1.021 112 V CA -0.569 61.600 62.300 -0.218 0.000 0.850 112 V CB 0.888 32.641 31.823 -0.117 0.000 1.005 112 V HN 0.020 nan 8.190 nan 0.000 0.426 113 F N 2.510 122.408 119.950 -0.087 0.000 2.394 113 F HA 0.504 5.013 4.527 -0.031 0.000 0.340 113 F C 0.824 176.580 175.800 -0.073 0.000 1.105 113 F CA -0.272 57.684 58.000 -0.074 0.000 1.124 113 F CB 1.151 40.095 39.000 -0.093 0.000 1.145 113 F HN 0.422 nan 8.300 nan 0.000 0.505 114 E N 1.516 121.783 120.200 0.112 0.000 2.165 114 E HA 0.617 4.949 4.350 -0.030 0.000 0.266 114 E C -0.185 176.435 176.600 0.034 0.000 0.889 114 E CA -0.653 55.773 56.400 0.043 0.000 0.756 114 E CB 1.997 31.706 29.700 0.014 0.000 1.131 114 E HN 0.811 nan 8.360 nan 0.000 0.411 115 G N 0.945 109.747 108.800 0.003 0.000 2.725 115 G HA2 0.631 4.573 3.960 -0.030 0.000 0.288 115 G HA3 0.631 4.573 3.960 -0.030 0.000 0.288 115 G C -1.081 173.812 174.900 -0.012 0.000 1.399 115 G CA -0.651 44.441 45.100 -0.013 0.000 0.859 115 G HN 0.442 nan 8.290 nan 0.000 0.479 116 S N -2.050 113.649 115.700 -0.002 0.000 2.564 116 S HA 0.812 5.264 4.470 -0.030 0.000 0.274 116 S C -1.550 173.071 174.600 0.035 0.000 1.124 116 S CA -0.888 57.325 58.200 0.022 0.000 0.869 116 S CB 1.966 65.183 63.200 0.028 0.000 1.105 116 S HN 1.669 nan 8.310 nan 0.000 0.472 117 V N 0.792 120.746 119.914 0.067 0.000 2.851 117 V HA 0.792 4.894 4.120 -0.030 0.000 0.307 117 V C -0.231 175.911 176.094 0.081 0.000 1.129 117 V CA -0.374 61.975 62.300 0.080 0.000 0.932 117 V CB 1.681 33.581 31.823 0.127 0.000 1.024 117 V HN 1.610 nan 8.190 nan 0.000 0.426 118 A N 4.000 126.855 122.820 0.059 0.000 2.450 118 A HA 0.391 4.693 4.320 -0.030 0.000 0.255 118 A C 1.093 178.709 177.584 0.053 0.000 1.096 118 A CA 0.476 52.544 52.037 0.051 0.000 0.778 118 A CB 0.201 19.222 19.000 0.036 0.000 1.031 118 A HN 1.198 nan 8.150 nan 0.000 0.494 119 E N 2.724 122.958 120.200 0.056 0.000 2.209 119 E HA -0.148 4.184 4.350 -0.030 0.000 0.196 119 E C 1.213 177.831 176.600 0.030 0.000 0.993 119 E CA 1.284 57.715 56.400 0.053 0.000 0.819 119 E CB -0.202 29.534 29.700 0.061 0.000 0.745 119 E HN 0.643 nan 8.360 nan 0.000 0.477 120 G N 0.828 109.644 108.800 0.026 0.000 3.088 120 G HA2 0.278 4.219 3.960 -0.030 0.000 0.212 120 G HA3 0.278 4.219 3.960 -0.030 0.000 0.212 120 G C 0.439 175.346 174.900 0.012 0.000 1.173 120 G CA 0.009 45.118 45.100 0.017 0.000 0.779 120 G HN 0.423 nan 8.290 nan 0.000 0.540 121 A N 0.852 123.681 122.820 0.014 0.000 2.524 121 A HA 0.450 4.752 4.320 -0.030 0.000 0.250 121 A C 0.876 178.461 177.584 0.000 0.000 1.078 121 A CA -0.155 51.889 52.037 0.012 0.000 0.761 121 A CB 0.061 19.075 19.000 0.023 0.000 1.012 121 A HN 1.015 nan 8.150 nan 0.000 0.500 122 V N 1.424 121.339 119.914 0.001 0.000 2.673 122 V HA 0.296 4.398 4.120 -0.030 0.000 0.303 122 V C -2.437 173.651 176.094 -0.009 0.000 1.046 122 V CA -1.737 60.560 62.300 -0.004 0.000 1.126 122 V CB -0.148 31.675 31.823 -0.001 0.000 0.934 122 V HN 0.712 nan 8.190 nan 0.000 0.487 123 P HA 0.302 nan 4.420 nan 0.000 0.261 123 P C 0.902 178.196 177.300 -0.011 0.000 1.183 123 P CA 1.736 64.822 63.100 -0.023 0.000 0.761 123 P CB 0.538 32.224 31.700 -0.024 0.000 0.785 124 G N 1.374 110.171 108.800 -0.006 0.000 2.148 124 G HA2 -0.165 3.777 3.960 -0.030 0.000 0.203 124 G HA3 -0.165 3.777 3.960 -0.030 0.000 0.203 124 G C 0.128 175.033 174.900 0.008 0.000 0.993 124 G CA -0.353 44.749 45.100 0.003 0.000 0.661 124 G HN 0.552 nan 8.290 nan 0.000 0.518 125 T N 2.062 116.623 114.554 0.012 0.000 2.817 125 T HA 0.539 4.871 4.350 -0.030 0.000 0.293 125 T C 0.709 175.424 174.700 0.025 0.000 0.964 125 T CA 0.296 62.406 62.100 0.017 0.000 1.085 125 T CB 1.451 70.330 68.868 0.019 0.000 0.921 125 T HN 0.319 nan 8.240 nan 0.000 0.502 126 S N 2.326 118.036 115.700 0.016 0.000 2.533 126 S HA 0.141 4.593 4.470 -0.030 0.000 0.282 126 S C 1.231 175.838 174.600 0.012 0.000 1.304 126 S CA -0.776 57.430 58.200 0.009 0.000 1.063 126 S CB 0.872 64.070 63.200 -0.003 0.000 0.881 126 S HN 0.533 nan 8.310 nan 0.000 0.493 127 V N 3.094 123.011 119.914 0.005 0.000 2.721 127 V HA 0.299 4.401 4.120 -0.030 0.000 0.236 127 V C 0.462 176.535 176.094 -0.036 0.000 1.116 127 V CA 0.826 63.124 62.300 -0.003 0.000 1.148 127 V CB -0.308 31.512 31.823 -0.004 0.000 0.886 127 V HN 0.925 nan 8.190 nan 0.000 0.490 128 M N -1.149 118.410 119.600 -0.067 0.000 3.008 128 M HA 0.577 5.039 4.480 -0.030 0.000 0.271 128 M C -1.418 174.809 176.300 -0.121 0.000 1.265 128 M CA -0.810 54.440 55.300 -0.082 0.000 0.817 128 M CB 2.504 35.048 32.600 -0.092 0.000 1.638 128 M HN -0.121 nan 8.290 nan 0.000 0.479 129 K N 1.794 122.110 120.400 -0.140 0.000 2.471 129 K HA 0.682 4.984 4.320 -0.030 0.000 0.252 129 K C -1.474 174.911 176.600 -0.358 0.000 0.938 129 K CA -0.753 55.407 56.287 -0.210 0.000 0.796 129 K CB 2.401 34.819 32.500 -0.136 0.000 1.161 129 K HN 0.717 nan 8.250 nan 0.000 0.425 130 V N 0.059 119.640 119.914 -0.556 0.000 2.612 130 V HA 0.701 4.803 4.120 -0.030 0.000 0.301 130 V C -0.571 175.166 176.094 -0.596 0.000 1.046 130 V CA -0.462 61.264 62.300 -0.956 0.000 0.946 130 V CB 1.650 32.890 31.823 -0.972 0.000 1.003 130 V HN 0.670 nan 8.190 nan 0.000 0.459 131 S N 2.310 117.829 115.700 -0.303 0.000 2.538 131 S HA 0.912 5.364 4.470 -0.030 0.000 0.288 131 S C -0.246 174.515 174.600 0.268 0.000 1.108 131 S CA -0.167 58.069 58.200 0.060 0.000 0.971 131 S CB 1.615 64.891 63.200 0.126 0.000 1.041 131 S HN 1.562 nan 8.310 nan 0.000 0.483 132 A N 2.065 124.974 122.820 0.148 0.000 2.435 132 A HA 0.905 5.207 4.320 -0.030 0.000 0.304 132 A C -0.084 177.475 177.584 -0.042 0.000 1.064 132 A CA -0.826 51.140 52.037 -0.118 0.000 0.727 132 A CB 1.269 19.892 19.000 -0.629 0.000 1.284 132 A HN 0.771 nan 8.150 nan 0.000 0.415 133 T N -1.175 113.349 114.554 -0.050 0.000 2.942 133 T HA 0.735 5.067 4.350 -0.030 0.000 0.289 133 T C -1.209 173.454 174.700 -0.062 0.000 1.044 133 T CA -0.613 61.468 62.100 -0.032 0.000 1.023 133 T CB 1.956 70.826 68.868 0.004 0.000 1.123 133 T HN 0.547 nan 8.240 nan 0.000 0.512 134 D N -0.026 120.344 120.400 -0.049 0.000 2.788 134 D HA 0.455 5.077 4.640 -0.030 0.000 0.247 134 D C 0.655 176.938 176.300 -0.028 0.000 1.236 134 D CA -0.674 53.298 54.000 -0.047 0.000 0.898 134 D CB 2.089 42.851 40.800 -0.064 0.000 1.401 134 D HN 0.673 nan 8.370 nan 0.000 0.549 135 A N 3.727 126.536 122.820 -0.019 0.000 2.168 135 A HA -0.005 4.297 4.320 -0.030 0.000 0.215 135 A C 0.821 178.398 177.584 -0.011 0.000 1.152 135 A CA 0.634 52.665 52.037 -0.011 0.000 0.716 135 A CB 0.006 19.003 19.000 -0.005 0.000 0.794 135 A HN 0.539 nan 8.150 nan 0.000 0.465 136 D N 0.222 120.614 120.400 -0.014 0.000 2.414 136 D HA 0.131 4.753 4.640 -0.030 0.000 0.251 136 D C -0.460 175.829 176.300 -0.018 0.000 1.252 136 D CA -0.159 53.834 54.000 -0.011 0.000 0.999 136 D CB 0.241 41.037 40.800 -0.007 0.000 1.093 136 D HN 0.104 nan 8.370 nan 0.000 0.515 137 D N 0.398 120.786 120.400 -0.019 0.000 2.359 137 D HA -0.010 4.612 4.640 -0.030 0.000 0.250 137 D C 0.180 176.450 176.300 -0.051 0.000 1.264 137 D CA -0.057 53.925 54.000 -0.031 0.000 0.911 137 D CB 0.403 41.187 40.800 -0.027 0.000 1.056 137 D HN 0.112 nan 8.370 nan 0.000 0.499 138 D N 2.517 122.886 120.400 -0.051 0.000 2.339 138 D HA -0.018 4.604 4.640 -0.030 0.000 0.217 138 D C 1.537 177.785 176.300 -0.086 0.000 1.050 138 D CA 0.225 54.184 54.000 -0.068 0.000 0.856 138 D CB 0.590 41.362 40.800 -0.048 0.000 0.922 138 D HN 0.229 nan 8.370 nan 0.000 0.518 139 V N 0.475 120.344 119.914 -0.075 0.000 2.500 139 V HA -0.005 4.097 4.120 -0.030 0.000 0.243 139 V C 1.777 177.808 176.094 -0.105 0.000 1.039 139 V CA 1.084 63.338 62.300 -0.076 0.000 1.053 139 V CB -0.181 31.612 31.823 -0.051 0.000 0.695 139 V HN 0.233 nan 8.190 nan 0.000 0.463 140 N N -0.121 118.516 118.700 -0.105 0.000 2.368 140 N HA 0.056 4.778 4.740 -0.030 0.000 0.178 140 N C 0.923 176.330 175.510 -0.172 0.000 1.076 140 N CA 0.948 53.930 53.050 -0.113 0.000 0.889 140 N CB 0.822 39.270 38.487 -0.064 0.000 1.040 140 N HN 0.651 nan 8.380 nan 0.000 0.463 141 T N -2.913 111.526 114.554 -0.192 0.000 2.858 141 T HA 0.407 4.738 4.350 -0.030 0.000 0.285 141 T C 0.040 174.541 174.700 -0.332 0.000 1.052 141 T CA -0.561 61.413 62.100 -0.209 0.000 1.009 141 T CB 0.951 69.787 68.868 -0.054 0.000 1.241 141 T HN -0.056 nan 8.240 nan 0.000 0.542 142 Y N 0.116 120.407 120.300 -0.016 0.000 2.458 142 Y HA 0.311 4.842 4.550 -0.031 0.000 0.256 142 Y C 1.968 177.850 175.900 -0.029 0.000 1.159 142 Y CA -0.656 57.430 58.100 -0.023 0.000 1.261 142 Y CB -0.229 38.218 38.460 -0.021 0.000 1.119 142 Y HN 0.507 nan 8.280 nan 0.000 0.524 143 N N 0.586 119.332 118.700 0.076 0.000 2.585 143 N HA -0.058 4.664 4.740 -0.030 0.000 0.188 143 N C 1.290 176.804 175.510 0.007 0.000 1.102 143 N CA 1.036 54.109 53.050 0.039 0.000 0.920 143 N CB 0.124 38.625 38.487 0.022 0.000 0.963 143 N HN 0.376 nan 8.380 nan 0.000 0.447 144 A N -0.894 121.924 122.820 -0.003 0.000 2.585 144 A HA 0.541 4.843 4.320 -0.030 0.000 0.266 144 A C 0.511 178.074 177.584 -0.034 0.000 1.178 144 A CA -0.255 51.764 52.037 -0.029 0.000 0.966 144 A CB 0.265 19.245 19.000 -0.034 0.000 1.170 144 A HN 0.119 nan 8.150 nan 0.000 0.558 145 A N 1.070 123.891 122.820 0.001 0.000 2.457 145 A HA 0.573 4.875 4.320 -0.030 0.000 0.298 145 A C -0.051 177.499 177.584 -0.057 0.000 1.288 145 A CA 0.058 52.099 52.037 0.007 0.000 0.956 145 A CB -0.711 18.359 19.000 0.117 0.000 1.135 145 A HN 0.426 nan 8.150 nan 0.000 0.535 146 I N 2.154 122.646 120.570 -0.131 0.000 2.396 146 I HA 0.472 4.624 4.170 -0.030 0.000 0.292 146 I C 0.660 176.575 176.117 -0.337 0.000 0.999 146 I CA 0.005 61.135 61.300 -0.284 0.000 1.310 146 I CB 1.728 39.473 38.000 -0.426 0.000 1.404 146 I HN 0.640 nan 8.210 nan 0.000 0.496 147 A N 6.363 128.972 122.820 -0.351 0.000 2.343 147 A HA 0.697 4.999 4.320 -0.030 0.000 0.316 147 A C -1.376 176.022 177.584 -0.310 0.000 1.104 147 A CA -0.400 51.480 52.037 -0.260 0.000 0.768 147 A CB 0.599 19.540 19.000 -0.100 0.000 1.213 147 A HN 0.557 nan 8.150 nan 0.000 0.456 148 Y N 1.228 121.535 120.300 0.013 0.000 2.323 148 Y HA 0.572 5.104 4.550 -0.030 0.000 0.331 148 Y C 1.110 177.040 175.900 0.049 0.000 1.092 148 Y CA 0.095 58.224 58.100 0.048 0.000 1.150 148 Y CB 1.950 40.440 38.460 0.050 0.000 1.200 148 Y HN 0.728 nan 8.280 nan 0.000 0.472 149 T N 0.262 114.946 114.554 0.217 0.000 2.903 149 T HA 0.680 5.012 4.350 -0.030 0.000 0.299 149 T C -0.819 173.958 174.700 0.127 0.000 1.093 149 T CA -0.874 61.308 62.100 0.137 0.000 1.002 149 T CB 1.408 70.330 68.868 0.090 0.000 1.127 149 T HN 0.449 nan 8.240 nan 0.000 0.488 150 I N 2.757 123.379 120.570 0.087 0.000 2.304 150 I HA 0.220 4.372 4.170 -0.030 0.000 0.291 150 I C 1.114 177.267 176.117 0.060 0.000 1.018 150 I CA -0.650 60.689 61.300 0.066 0.000 1.260 150 I CB 1.523 39.557 38.000 0.058 0.000 1.390 150 I HN 0.533 nan 8.210 nan 0.000 0.475 151 V N 4.297 124.244 119.914 0.056 0.000 2.331 151 V HA -0.050 4.052 4.120 -0.030 0.000 0.242 151 V C 0.898 177.018 176.094 0.044 0.000 1.034 151 V CA 1.273 63.603 62.300 0.049 0.000 1.027 151 V CB 0.030 31.883 31.823 0.049 0.000 0.667 151 V HN 0.860 nan 8.190 nan 0.000 0.457 152 S N -0.850 114.875 115.700 0.042 0.000 2.569 152 S HA 0.611 5.063 4.470 -0.030 0.000 0.280 152 S C -1.027 173.606 174.600 0.056 0.000 1.111 152 S CA -0.637 57.589 58.200 0.044 0.000 0.887 152 S CB 2.527 65.748 63.200 0.036 0.000 1.095 152 S HN 0.321 nan 8.310 nan 0.000 0.476 153 Q N 0.665 120.507 119.800 0.071 0.000 2.340 153 Q HA 0.507 4.829 4.340 -0.030 0.000 0.268 153 Q C -2.146 173.918 176.000 0.106 0.000 1.031 153 Q CA -0.375 55.496 55.803 0.113 0.000 0.804 153 Q CB 1.810 30.630 28.738 0.136 0.000 1.286 153 Q HN 0.825 nan 8.270 nan 0.000 0.448 154 D N 5.153 125.628 120.400 0.125 0.000 2.620 154 D HA 0.450 5.072 4.640 -0.030 0.000 0.252 154 D C -2.567 173.745 176.300 0.019 0.000 1.207 154 D CA -1.651 52.385 54.000 0.061 0.000 0.884 154 D CB 1.940 42.756 40.800 0.027 0.000 1.262 154 D HN 0.234 nan 8.370 nan 0.000 0.552 155 P HA 0.231 nan 4.420 nan 0.000 0.278 155 P C -0.515 176.776 177.300 -0.015 0.000 1.258 155 P CA -0.409 62.646 63.100 -0.076 0.000 0.811 155 P CB 0.856 32.458 31.700 -0.164 0.000 1.063 156 E N 0.444 120.626 120.200 -0.029 0.000 2.424 156 E HA 0.226 4.558 4.350 -0.030 0.000 0.237 156 E C -0.400 176.150 176.600 -0.084 0.000 1.381 156 E CA 0.059 56.447 56.400 -0.019 0.000 1.587 156 E CB -0.549 29.155 29.700 0.006 0.000 1.398 156 E HN 0.300 nan 8.360 nan 0.000 0.439 157 L N 0.237 121.336 121.223 -0.206 0.000 2.445 157 L HA 0.289 4.611 4.340 -0.030 0.000 0.262 157 L C -1.751 174.814 176.870 -0.507 0.000 0.974 157 L CA -1.988 52.626 54.840 -0.376 0.000 0.822 157 L CB 2.406 44.134 42.059 -0.551 0.000 1.339 157 L HN -0.110 nan 8.230 nan 0.000 0.409 158 P HA -0.112 nan 4.420 nan 0.000 0.222 158 P C -0.357 176.948 177.300 0.009 0.000 1.147 158 P CA 1.454 64.507 63.100 -0.079 0.000 0.790 158 P CB -0.075 31.657 31.700 0.053 0.000 0.780 159 H N -2.521 116.501 119.070 -0.080 0.000 2.990 159 H HA 0.278 4.815 4.556 -0.030 0.000 0.336 159 H C 0.371 175.668 175.328 -0.052 0.000 1.306 159 H CA -0.930 55.084 56.048 -0.057 0.000 1.118 159 H CB 0.849 30.582 29.762 -0.049 0.000 1.856 159 H HN -0.197 nan 8.280 nan 0.000 0.538 160 K N 0.152 120.614 120.400 0.103 0.000 2.555 160 K HA 0.034 4.336 4.320 -0.030 0.000 0.193 160 K C -0.447 176.187 176.600 0.056 0.000 1.032 160 K CA 0.720 57.038 56.287 0.052 0.000 1.004 160 K CB -0.026 32.511 32.500 0.061 0.000 0.804 160 K HN 0.214 nan 8.250 nan 0.000 0.496 161 N N 0.833 119.618 118.700 0.142 0.000 2.535 161 N HA 0.143 4.865 4.740 -0.030 0.000 0.294 161 N C 0.258 175.734 175.510 -0.056 0.000 1.408 161 N CA -0.140 52.977 53.050 0.112 0.000 0.927 161 N CB 0.773 39.364 38.487 0.173 0.000 1.276 161 N HN 0.109 nan 8.380 nan 0.000 0.505 162 M N -0.548 118.837 119.600 -0.358 0.000 2.175 162 M HA 0.095 4.557 4.480 -0.030 0.000 0.264 162 M C 0.063 175.893 176.300 -0.782 0.000 1.063 162 M CA 1.150 56.015 55.300 -0.726 0.000 1.119 162 M CB -0.448 31.495 32.600 -1.096 0.000 1.377 162 M HN 0.021 nan 8.290 nan 0.000 0.415 163 F N -1.392 118.452 119.950 -0.178 0.000 2.598 163 F HA 0.539 5.047 4.527 -0.030 0.000 0.327 163 F C 0.475 176.235 175.800 -0.067 0.000 1.057 163 F CA -0.884 57.038 58.000 -0.129 0.000 0.957 163 F CB 1.586 40.495 39.000 -0.152 0.000 1.278 163 F HN -0.290 nan 8.300 nan 0.000 0.484 164 T N 0.481 115.132 114.554 0.162 0.000 2.883 164 T HA 0.633 4.965 4.350 -0.030 0.000 0.301 164 T C -1.995 172.742 174.700 0.062 0.000 1.158 164 T CA -0.603 61.549 62.100 0.087 0.000 1.007 164 T CB 1.676 70.576 68.868 0.053 0.000 1.186 164 T HN 0.535 nan 8.240 nan 0.000 0.499 165 V N 4.414 124.355 119.914 0.045 0.000 2.604 165 V HA 0.563 4.665 4.120 -0.030 0.000 0.305 165 V C -0.106 176.010 176.094 0.037 0.000 1.043 165 V CA -1.006 61.306 62.300 0.021 0.000 0.888 165 V CB 1.745 33.578 31.823 0.018 0.000 0.995 165 V HN 0.945 nan 8.190 nan 0.000 0.429 166 N N 5.503 124.214 118.700 0.018 0.000 2.452 166 N HA 0.087 4.809 4.740 -0.030 0.000 0.266 166 N C 1.314 176.883 175.510 0.098 0.000 1.209 166 N CA 0.076 53.150 53.050 0.039 0.000 0.929 166 N CB 0.971 39.467 38.487 0.016 0.000 1.063 166 N HN 0.841 nan 8.380 nan 0.000 0.472 167 R N 2.768 123.337 120.500 0.115 0.000 2.189 167 R HA -0.054 4.268 4.340 -0.030 0.000 0.223 167 R C -0.087 176.347 176.300 0.222 0.000 1.092 167 R CA 0.990 57.190 56.100 0.167 0.000 0.989 167 R CB 0.123 30.476 30.300 0.088 0.000 0.876 167 R HN 0.420 nan 8.270 nan 0.000 0.457 168 D N 0.785 121.289 120.400 0.173 0.000 2.259 168 D HA -0.058 4.564 4.640 -0.030 0.000 0.216 168 D C 1.797 178.240 176.300 0.238 0.000 0.961 168 D CA 1.925 56.026 54.000 0.168 0.000 0.878 168 D CB 0.111 40.963 40.800 0.087 0.000 1.009 168 D HN 0.430 nan 8.370 nan 0.000 0.490 169 T N -3.143 111.491 114.554 0.134 0.000 3.037 169 T HA 0.315 4.647 4.350 -0.030 0.000 0.251 169 T C 1.723 176.299 174.700 -0.208 0.000 1.079 169 T CA 0.785 62.897 62.100 0.021 0.000 1.067 169 T CB 0.601 69.461 68.868 -0.014 0.000 0.948 169 T HN 0.177 nan 8.240 nan 0.000 0.496 170 G N 1.097 109.710 108.800 -0.313 0.000 2.148 170 G HA2 -0.229 3.713 3.960 -0.030 0.000 0.254 170 G HA3 -0.229 3.713 3.960 -0.030 0.000 0.254 170 G C 0.072 174.735 174.900 -0.394 0.000 0.981 170 G CA 0.045 44.690 45.100 -0.758 0.000 0.670 170 G HN 0.708 nan 8.290 nan 0.000 0.528 171 V N 1.728 121.516 119.914 -0.210 0.000 2.470 171 V HA 0.383 4.485 4.120 -0.030 0.000 0.276 171 V C 1.085 177.115 176.094 -0.107 0.000 1.040 171 V CA -0.118 62.098 62.300 -0.141 0.000 1.008 171 V CB 1.049 32.824 31.823 -0.079 0.000 0.990 171 V HN 0.325 nan 8.190 nan 0.000 0.477 172 I N 4.669 125.168 120.570 -0.119 0.000 2.428 172 I HA 0.373 4.525 4.170 -0.030 0.000 0.289 172 I C 0.482 176.589 176.117 -0.017 0.000 1.019 172 I CA 0.529 61.781 61.300 -0.081 0.000 1.351 172 I CB 1.325 39.230 38.000 -0.158 0.000 1.412 172 I HN 0.588 nan 8.210 nan 0.000 0.513 173 S N 4.007 119.739 115.700 0.055 0.000 2.632 173 S HA 0.453 4.905 4.470 -0.030 0.000 0.289 173 S C -0.557 174.154 174.600 0.186 0.000 1.115 173 S CA -0.716 57.538 58.200 0.090 0.000 0.889 173 S CB 2.219 65.445 63.200 0.043 0.000 1.116 173 S HN 0.262 nan 8.310 nan 0.000 0.486 174 V N 3.096 123.087 119.914 0.129 0.000 2.446 174 V HA 0.065 4.167 4.120 -0.030 0.000 0.276 174 V C 1.005 177.071 176.094 -0.047 0.000 1.030 174 V CA 0.136 62.438 62.300 0.003 0.000 1.033 174 V CB 0.405 32.209 31.823 -0.032 0.000 0.993 174 V HN 0.779 nan 8.190 nan 0.000 0.477 175 L N 5.445 126.606 121.223 -0.104 0.000 2.168 175 L HA 0.182 4.504 4.340 -0.030 0.000 0.203 175 L C 1.258 178.094 176.870 -0.056 0.000 1.078 175 L CA 1.724 56.531 54.840 -0.056 0.000 0.780 175 L CB 0.128 42.168 42.059 -0.033 0.000 0.939 175 L HN 0.891 nan 8.230 nan 0.000 0.451 176 T N -3.178 111.316 114.554 -0.100 0.000 2.901 176 T HA 0.583 4.914 4.350 -0.030 0.000 0.293 176 T C -0.047 174.601 174.700 -0.086 0.000 1.084 176 T CA -0.195 61.884 62.100 -0.036 0.000 1.008 176 T CB 1.245 70.190 68.868 0.128 0.000 1.170 176 T HN 0.282 nan 8.240 nan 0.000 0.509 177 S N -0.445 115.237 115.700 -0.029 0.000 2.614 177 S HA 0.626 5.078 4.470 -0.030 0.000 0.265 177 S C 1.112 175.697 174.600 -0.026 0.000 1.303 177 S CA -0.027 58.153 58.200 -0.034 0.000 1.000 177 S CB 0.364 63.560 63.200 -0.006 0.000 0.935 177 S HN 2.388 nan 8.310 nan 0.000 0.551 178 G N -0.126 108.659 108.800 -0.026 0.000 2.157 178 G HA2 -0.101 3.841 3.960 -0.030 0.000 0.114 178 G HA3 -0.101 3.841 3.960 -0.030 0.000 0.114 178 G C -0.326 174.582 174.900 0.013 0.000 1.041 178 G CA -0.456 44.647 45.100 0.005 0.000 0.714 178 G HN 0.691 nan 8.290 nan 0.000 0.492 179 L N 1.943 123.168 121.223 0.003 0.000 2.783 179 L HA 0.297 4.619 4.340 -0.030 0.000 0.235 179 L C 0.139 177.080 176.870 0.118 0.000 1.260 179 L CA -0.586 54.271 54.840 0.029 0.000 1.184 179 L CB 0.322 42.356 42.059 -0.040 0.000 1.472 179 L HN 0.220 nan 8.230 nan 0.000 0.426 180 D N 0.618 121.120 120.400 0.171 0.000 2.383 180 D HA -0.026 4.596 4.640 -0.030 0.000 0.252 180 D C 1.314 177.695 176.300 0.136 0.000 1.166 180 D CA 0.084 54.161 54.000 0.129 0.000 0.879 180 D CB 1.085 41.947 40.800 0.103 0.000 1.164 180 D HN 0.254 nan 8.370 nan 0.000 0.462 181 R N 3.144 123.696 120.500 0.086 0.000 2.096 181 R HA -0.148 4.174 4.340 -0.030 0.000 0.235 181 R C 1.273 177.587 176.300 0.023 0.000 1.127 181 R CA 1.553 57.695 56.100 0.070 0.000 0.968 181 R CB 0.093 30.422 30.300 0.048 0.000 0.861 181 R HN 0.569 nan 8.270 nan 0.000 0.440 182 E N -0.318 119.875 120.200 -0.012 0.000 2.112 182 E HA -0.090 4.242 4.350 -0.030 0.000 0.190 182 E C 1.814 178.335 176.600 -0.133 0.000 0.979 182 E CA 1.491 57.858 56.400 -0.055 0.000 0.814 182 E CB 0.239 29.909 29.700 -0.051 0.000 0.762 182 E HN 0.512 nan 8.360 nan 0.000 0.460 183 S N -0.756 114.805 115.700 -0.230 0.000 2.497 183 S HA 0.053 4.505 4.470 -0.030 0.000 0.218 183 S C 0.044 174.118 174.600 -0.877 0.000 1.023 183 S CA -0.290 57.579 58.200 -0.551 0.000 0.913 183 S CB 0.149 62.939 63.200 -0.683 0.000 0.800 183 S HN 0.120 nan 8.310 nan 0.000 0.505 184 Y N 1.455 121.740 120.300 -0.026 0.000 2.315 184 Y HA 0.503 5.035 4.550 -0.030 0.000 0.324 184 Y C -2.502 173.355 175.900 -0.072 0.000 1.062 184 Y CA -2.100 55.939 58.100 -0.102 0.000 1.159 184 Y CB 1.690 40.044 38.460 -0.177 0.000 1.145 184 Y HN -0.048 nan 8.280 nan 0.000 0.442 185 P HA 0.111 nan 4.420 nan 0.000 0.226 185 P C -0.005 177.322 177.300 0.044 0.000 1.160 185 P CA 0.592 63.717 63.100 0.041 0.000 0.837 185 P CB 1.063 32.768 31.700 0.009 0.000 0.860 186 T N 0.144 114.665 114.554 -0.056 0.000 2.879 186 T HA 0.454 4.786 4.350 -0.030 0.000 0.290 186 T C -1.467 173.126 174.700 -0.178 0.000 0.993 186 T CA -0.131 61.948 62.100 -0.035 0.000 0.975 186 T CB 0.954 69.809 68.868 -0.022 0.000 0.981 186 T HN -0.204 nan 8.240 nan 0.000 0.439 187 Y N 2.058 122.392 120.300 0.057 0.000 2.328 187 Y HA 0.453 4.985 4.550 -0.030 0.000 0.337 187 Y C 0.992 176.878 175.900 -0.024 0.000 0.966 187 Y CA -0.951 57.178 58.100 0.049 0.000 1.136 187 Y CB 1.543 40.097 38.460 0.156 0.000 1.170 187 Y HN 0.584 nan 8.280 nan 0.000 0.470 188 T N 3.208 117.822 114.554 0.100 0.000 2.753 188 T HA 0.613 4.945 4.350 -0.030 0.000 0.297 188 T C -0.646 174.079 174.700 0.043 0.000 0.981 188 T CA -0.689 61.435 62.100 0.040 0.000 0.956 188 T CB -0.115 68.761 68.868 0.012 0.000 0.936 188 T HN 0.480 nan 8.240 nan 0.000 0.463 189 L N 3.891 125.113 121.223 -0.002 0.000 2.289 189 L HA 0.506 4.827 4.340 -0.030 0.000 0.285 189 L C -0.063 176.790 176.870 -0.029 0.000 1.049 189 L CA -1.302 53.531 54.840 -0.012 0.000 0.804 189 L CB 1.755 43.770 42.059 -0.073 0.000 1.195 189 L HN 0.442 nan 8.230 nan 0.000 0.428 190 V N 4.639 124.547 119.914 -0.010 0.000 2.353 190 V HA 0.164 4.266 4.120 -0.030 0.000 0.264 190 V C 0.266 176.349 176.094 -0.019 0.000 1.049 190 V CA -0.537 61.750 62.300 -0.021 0.000 0.896 190 V CB 1.276 33.101 31.823 0.004 0.000 1.025 190 V HN 0.518 nan 8.190 nan 0.000 0.475 191 V N 3.152 123.021 119.914 -0.076 0.000 2.617 191 V HA 0.667 4.769 4.120 -0.030 0.000 0.298 191 V C -0.339 175.811 176.094 0.093 0.000 1.048 191 V CA -0.674 61.611 62.300 -0.025 0.000 0.964 191 V CB 1.552 33.300 31.823 -0.125 0.000 1.004 191 V HN 0.858 nan 8.190 nan 0.000 0.466 192 Q N 2.072 122.038 119.800 0.277 0.000 2.377 192 Q HA 0.786 5.107 4.340 -0.030 0.000 0.271 192 Q C -0.959 175.295 176.000 0.425 0.000 1.077 192 Q CA -0.832 55.183 55.803 0.354 0.000 0.820 192 Q CB 2.212 31.057 28.738 0.178 0.000 1.347 192 Q HN 1.205 nan 8.270 nan 0.000 0.444 193 A N 1.871 124.851 122.820 0.266 0.000 2.330 193 A HA 0.849 5.151 4.320 -0.030 0.000 0.313 193 A C -1.373 176.130 177.584 -0.135 0.000 1.124 193 A CA -0.277 51.668 52.037 -0.155 0.000 0.774 193 A CB 1.443 20.083 19.000 -0.600 0.000 1.198 193 A HN 0.688 nan 8.150 nan 0.000 0.465 194 A N 3.106 125.825 122.820 -0.168 0.000 2.343 194 A HA 0.681 4.983 4.320 -0.030 0.000 0.308 194 A C -0.329 177.179 177.584 -0.126 0.000 1.092 194 A CA -0.531 51.443 52.037 -0.105 0.000 0.751 194 A CB 0.679 19.649 19.000 -0.052 0.000 1.203 194 A HN 0.957 nan 8.150 nan 0.000 0.452 195 D N 1.104 121.449 120.400 -0.091 0.000 2.398 195 D HA 0.368 4.990 4.640 -0.030 0.000 0.264 195 D C 0.456 176.736 176.300 -0.034 0.000 1.263 195 D CA -0.503 53.457 54.000 -0.067 0.000 1.037 195 D CB 0.007 40.780 40.800 -0.046 0.000 1.101 195 D HN 0.656 nan 8.370 nan 0.000 0.551 196 L N -1.337 119.890 121.223 0.006 0.000 3.660 196 L HA -0.295 4.027 4.340 -0.030 0.000 0.440 196 L C -0.053 176.797 176.870 -0.033 0.000 1.262 196 L CA 0.560 55.408 54.840 0.013 0.000 0.837 196 L CB -1.968 40.088 42.059 -0.005 0.000 1.689 196 L HN 0.608 nan 8.230 nan 0.000 0.890 197 Q N -1.371 118.418 119.800 -0.019 0.000 2.457 197 Q HA -0.302 4.020 4.340 -0.030 0.000 0.283 197 Q C 1.300 177.269 176.000 -0.053 0.000 1.234 197 Q CA 1.156 56.936 55.803 -0.039 0.000 0.877 197 Q CB -1.377 27.328 28.738 -0.056 0.000 1.250 197 Q HN 1.039 nan 8.270 nan 0.000 0.481 198 G N -1.125 107.639 108.800 -0.060 0.000 2.176 198 G HA2 -0.285 3.657 3.960 -0.030 0.000 0.232 198 G HA3 -0.285 3.657 3.960 -0.030 0.000 0.232 198 G C 0.296 175.173 174.900 -0.037 0.000 0.986 198 G CA 0.258 45.327 45.100 -0.052 0.000 0.643 198 G HN 0.458 nan 8.290 nan 0.000 0.522 199 E N 0.018 120.195 120.200 -0.039 0.000 2.526 199 E HA 0.396 4.727 4.350 -0.030 0.000 0.208 199 E C 1.592 178.178 176.600 -0.024 0.000 0.997 199 E CA 0.248 56.630 56.400 -0.031 0.000 0.961 199 E CB 0.852 30.527 29.700 -0.041 0.000 1.030 199 E HN 0.511 nan 8.360 nan 0.000 0.483 200 G N 0.515 109.301 108.800 -0.023 0.000 3.099 200 G HA2 0.449 4.391 3.960 -0.030 0.000 0.151 200 G HA3 0.449 4.391 3.960 -0.030 0.000 0.151 200 G C -0.248 174.645 174.900 -0.012 0.000 1.265 200 G CA -0.763 44.328 45.100 -0.015 0.000 0.981 200 G HN -0.030 nan 8.290 nan 0.000 0.601 201 L N 1.077 122.294 121.223 -0.010 0.000 2.461 201 L HA 0.409 4.731 4.340 -0.030 0.000 0.272 201 L C 0.442 177.305 176.870 -0.012 0.000 1.197 201 L CA 0.019 54.855 54.840 -0.006 0.000 0.836 201 L CB 1.022 43.078 42.059 -0.004 0.000 1.105 201 L HN 0.590 nan 8.230 nan 0.000 0.477 202 S N 0.037 115.740 115.700 0.005 0.000 2.541 202 S HA 0.785 5.236 4.470 -0.030 0.000 0.271 202 S C -0.579 174.053 174.600 0.053 0.000 1.133 202 S CA -0.698 57.514 58.200 0.019 0.000 0.876 202 S CB 2.099 65.316 63.200 0.028 0.000 1.105 202 S HN 0.712 nan 8.310 nan 0.000 0.470 203 T N -1.248 113.363 114.554 0.095 0.000 2.864 203 T HA 0.902 5.234 4.350 -0.030 0.000 0.289 203 T C -0.234 174.638 174.700 0.286 0.000 1.082 203 T CA -0.508 61.688 62.100 0.160 0.000 1.009 203 T CB 1.333 70.301 68.868 0.168 0.000 1.234 203 T HN 1.243 nan 8.240 nan 0.000 0.526 204 T N -1.750 112.956 114.554 0.252 0.000 2.924 204 T HA 0.886 5.218 4.350 -0.030 0.000 0.291 204 T C -0.292 174.450 174.700 0.071 0.000 1.045 204 T CA -0.607 61.613 62.100 0.199 0.000 1.015 204 T CB 1.522 70.443 68.868 0.089 0.000 1.103 204 T HN 1.348 nan 8.240 nan 0.000 0.496 205 A N 1.263 123.938 122.820 -0.242 0.000 2.524 205 A HA 0.874 5.175 4.320 -0.030 0.000 0.289 205 A C -1.220 176.237 177.584 -0.211 0.000 1.248 205 A CA -1.162 50.698 52.037 -0.296 0.000 0.712 205 A CB 1.302 19.951 19.000 -0.585 0.000 1.312 205 A HN 0.841 nan 8.150 nan 0.000 0.441 206 K N -0.362 119.970 120.400 -0.113 0.000 2.259 206 K HA 0.704 5.006 4.320 -0.030 0.000 0.252 206 K C -0.892 175.717 176.600 0.015 0.000 0.936 206 K CA -0.417 55.836 56.287 -0.056 0.000 0.810 206 K CB 2.324 34.799 32.500 -0.042 0.000 1.143 206 K HN 0.855 nan 8.250 nan 0.000 0.427 207 A N 1.899 124.708 122.820 -0.018 0.000 2.340 207 A HA 0.441 4.743 4.320 -0.030 0.000 0.297 207 A C -0.604 176.954 177.584 -0.043 0.000 1.195 207 A CA -0.776 51.255 52.037 -0.010 0.000 0.769 207 A CB 0.616 19.556 19.000 -0.101 0.000 1.163 207 A HN 0.489 nan 8.150 nan 0.000 0.472 208 V N 1.421 121.323 119.914 -0.018 0.000 2.350 208 V HA 0.703 4.805 4.120 -0.030 0.000 0.276 208 V C -0.332 175.744 176.094 -0.030 0.000 1.028 208 V CA -0.434 61.856 62.300 -0.017 0.000 0.860 208 V CB 0.382 32.202 31.823 -0.005 0.000 0.990 208 V HN 0.584 nan 8.190 nan 0.000 0.453 209 I N 4.179 124.732 120.570 -0.028 0.000 2.362 209 I HA 0.416 4.568 4.170 -0.030 0.000 0.289 209 I C 0.264 176.435 176.117 0.090 0.000 0.994 209 I CA -0.187 61.095 61.300 -0.031 0.000 1.158 209 I CB 1.973 39.839 38.000 -0.222 0.000 1.315 209 I HN 0.612 nan 8.210 nan 0.000 0.451 210 T N 5.755 120.351 114.554 0.071 0.000 2.744 210 T HA 0.308 4.640 4.350 -0.030 0.000 0.291 210 T C 0.082 174.854 174.700 0.120 0.000 0.957 210 T CA -0.456 61.699 62.100 0.092 0.000 1.002 210 T CB 1.273 70.172 68.868 0.052 0.000 0.919 210 T HN 0.190 nan 8.240 nan 0.000 0.468 211 V N 5.770 125.782 119.914 0.164 0.000 2.470 211 V HA 0.211 4.313 4.120 -0.030 0.000 0.276 211 V C 0.751 176.906 176.094 0.101 0.000 1.040 211 V CA -0.465 61.933 62.300 0.164 0.000 1.008 211 V CB 0.129 32.085 31.823 0.221 0.000 0.990 211 V HN 0.664 nan 8.190 nan 0.000 0.477 212 K N 2.534 122.983 120.400 0.081 0.000 2.127 212 K HA 0.384 4.686 4.320 -0.030 0.000 0.240 212 K C -0.107 176.523 176.600 0.049 0.000 1.024 212 K CA -0.473 55.847 56.287 0.055 0.000 0.918 212 K CB 0.551 33.078 32.500 0.045 0.000 1.108 212 K HN 0.806 nan 8.250 nan 0.000 0.485 213 D N 0.000 120.421 120.400 0.035 0.000 6.856 213 D HA 0.000 4.622 4.640 -0.030 0.000 0.175 213 D CA 0.000 54.017 54.000 0.029 0.000 0.868 213 D CB 0.000 40.817 40.800 0.028 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683