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 3hv3_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGXXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPPL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.067 0.000 1.382 4 E CA 0.000 56.429 56.400 0.049 0.000 0.976 4 E CB 0.000 29.724 29.700 0.039 0.000 0.812 5 R N 2.997 123.553 120.500 0.092 0.000 2.466 5 R HA 0.043 4.958 4.340 0.959 0.000 0.280 5 R C -1.537 174.846 176.300 0.138 0.000 0.926 5 R CA 0.183 56.371 56.100 0.148 0.000 1.127 5 R CB -0.004 30.390 30.300 0.157 0.000 0.871 5 R HN 0.548 nan 8.270 nan 0.000 0.421 6 P HA 0.095 nan 4.420 nan 0.000 0.276 6 P C -0.825 176.554 177.300 0.132 0.000 1.261 6 P CA -0.401 62.722 63.100 0.038 0.000 0.800 6 P CB 0.595 32.211 31.700 -0.140 0.000 1.066 7 T N 1.557 116.147 114.554 0.060 0.000 2.834 7 T HA 0.256 5.181 4.350 0.959 0.000 0.298 7 T C 0.068 174.831 174.700 0.105 0.000 0.966 7 T CA 0.436 62.615 62.100 0.132 0.000 1.141 7 T CB -0.465 68.450 68.868 0.079 0.000 0.905 7 T HN 0.115 nan 8.240 nan 0.000 0.535 8 F N 2.421 122.387 119.950 0.027 0.000 2.403 8 F HA 0.560 5.661 4.527 0.957 0.000 0.326 8 F C 0.112 175.985 175.800 0.123 0.000 1.081 8 F CA -1.246 56.760 58.000 0.010 0.000 1.041 8 F CB 1.011 39.992 39.000 -0.032 0.000 1.234 8 F HN 0.577 nan 8.300 nan 0.000 0.503 9 Y N -0.341 120.054 120.300 0.159 0.000 2.442 9 Y HA 0.691 5.816 4.550 0.959 0.000 0.344 9 Y C -0.652 175.344 175.900 0.160 0.000 0.976 9 Y CA -1.505 56.671 58.100 0.127 0.000 1.040 9 Y CB 1.079 39.578 38.460 0.066 0.000 1.228 9 Y HN 0.611 nan 8.280 nan 0.000 0.451 10 R N 2.916 123.545 120.500 0.214 0.000 2.532 10 R HA 0.574 5.490 4.340 0.959 0.000 0.272 10 R C -1.193 175.234 176.300 0.212 0.000 1.032 10 R CA -0.525 55.670 56.100 0.159 0.000 1.089 10 R CB 1.489 31.880 30.300 0.151 0.000 1.098 10 R HN 1.023 nan 8.270 nan 0.000 0.526 11 Q N 1.408 121.326 119.800 0.198 0.000 2.666 11 Q HA 0.097 5.013 4.340 0.959 0.000 0.276 11 Q C -2.052 174.081 176.000 0.222 0.000 0.952 11 Q CA -0.698 55.228 55.803 0.205 0.000 0.850 11 Q CB 1.740 30.612 28.738 0.224 0.000 1.512 11 Q HN 0.716 nan 8.270 nan 0.000 0.395 12 E N 2.977 123.287 120.200 0.183 0.000 2.145 12 E HA 0.553 5.478 4.350 0.959 0.000 0.270 12 E C -1.626 175.075 176.600 0.167 0.000 0.906 12 E CA -0.481 56.038 56.400 0.198 0.000 0.761 12 E CB 1.003 30.789 29.700 0.143 0.000 1.116 12 E HN 0.481 nan 8.360 nan 0.000 0.408 13 L N 3.737 125.095 121.223 0.226 0.000 2.354 13 L HA 0.336 5.251 4.340 0.959 0.000 0.264 13 L C -0.011 176.964 176.870 0.176 0.000 1.008 13 L CA -0.887 54.023 54.840 0.117 0.000 0.819 13 L CB 1.649 43.655 42.059 -0.089 0.000 1.339 13 L HN 0.777 nan 8.230 nan 0.000 0.420 14 N N 1.169 119.933 118.700 0.106 0.000 2.677 14 N HA -0.349 4.967 4.740 0.959 0.000 0.249 14 N C 0.283 175.864 175.510 0.118 0.000 1.073 14 N CA 1.451 54.564 53.050 0.105 0.000 0.737 14 N CB -1.140 37.408 38.487 0.102 0.000 0.999 14 N HN 0.848 nan 8.380 nan 0.000 0.543 15 K N -3.362 117.106 120.400 0.114 0.000 3.368 15 K HA -0.165 4.731 4.320 0.959 0.000 0.287 15 K C -1.340 175.324 176.600 0.106 0.000 1.316 15 K CA 1.219 57.562 56.287 0.093 0.000 0.841 15 K CB -1.860 30.680 32.500 0.067 0.000 1.492 15 K HN 0.624 nan 8.250 nan 0.000 0.511 16 T N 0.995 115.649 114.554 0.165 0.000 3.193 16 T HA 0.420 5.345 4.350 0.959 0.000 0.332 16 T C -0.051 174.804 174.700 0.257 0.000 1.208 16 T CA -0.682 61.518 62.100 0.167 0.000 1.080 16 T CB 1.337 70.326 68.868 0.201 0.000 1.180 16 T HN 0.247 nan 8.240 nan 0.000 0.469 17 I N 1.239 121.886 120.570 0.129 0.000 2.779 17 I HA 0.456 5.202 4.170 0.959 0.000 0.285 17 I C -0.707 175.496 176.117 0.143 0.000 1.134 17 I CA -0.159 61.248 61.300 0.178 0.000 1.398 17 I CB 0.568 38.628 38.000 0.100 0.000 1.404 17 I HN 0.557 nan 8.210 nan 0.000 0.587 18 W N 3.364 124.758 121.300 0.157 0.000 2.884 18 W HA 0.429 5.664 4.660 0.958 0.000 0.336 18 W C -0.578 175.982 176.519 0.069 0.000 1.038 18 W CA -0.410 57.054 57.345 0.199 0.000 1.247 18 W CB 1.306 30.849 29.460 0.138 0.000 1.351 18 W HN 0.414 nan 8.180 nan 0.000 0.446 19 E N 3.277 123.612 120.200 0.225 0.000 2.186 19 E HA 0.550 5.475 4.350 0.959 0.000 0.255 19 E C -1.166 175.506 176.600 0.120 0.000 0.881 19 E CA -0.623 55.860 56.400 0.139 0.000 0.752 19 E CB 1.205 31.014 29.700 0.182 0.000 1.176 19 E HN 0.331 nan 8.360 nan 0.000 0.421 20 V N 1.514 121.340 119.914 -0.147 0.000 2.962 20 V HA 0.724 5.419 4.120 0.959 0.000 0.313 20 V C -2.808 172.743 176.094 -0.906 0.000 1.099 20 V CA -2.873 59.077 62.300 -0.583 0.000 0.971 20 V CB 1.645 33.252 31.823 -0.360 0.000 1.028 20 V HN 0.507 nan 8.190 nan 0.000 0.430 21 P HA 0.137 nan 4.420 nan 0.000 0.266 21 P C 0.743 177.839 177.300 -0.340 0.000 1.195 21 P CA 0.232 62.733 63.100 -0.997 0.000 0.768 21 P CB 0.367 31.501 31.700 -0.943 0.000 0.838 22 E N 3.817 123.950 120.200 -0.111 0.000 2.331 22 E HA -0.280 4.645 4.350 0.959 0.000 0.199 22 E C 1.709 178.268 176.600 -0.068 0.000 1.008 22 E CA 0.602 57.053 56.400 0.085 0.000 0.843 22 E CB -0.496 29.204 29.700 0.000 0.000 0.761 22 E HN 0.347 nan 8.360 nan 0.000 0.507 23 R N 0.667 121.001 120.500 -0.278 0.000 2.154 23 R HA -0.161 4.755 4.340 0.959 0.000 0.248 23 R C -0.119 175.871 176.300 -0.516 0.000 1.155 23 R CA 1.145 56.966 56.100 -0.465 0.000 0.979 23 R CB -0.155 29.701 30.300 -0.739 0.000 0.869 23 R HN 0.271 nan 8.270 nan 0.000 0.452 24 Y N 1.196 121.491 120.300 -0.008 0.000 2.369 24 Y HA 0.318 5.443 4.550 0.958 0.000 0.337 24 Y C -0.016 175.992 175.900 0.180 0.000 0.961 24 Y CA -1.037 57.093 58.100 0.050 0.000 1.186 24 Y CB 1.442 39.896 38.460 -0.010 0.000 1.139 24 Y HN -0.022 nan 8.280 nan 0.000 0.494 25 Q N 1.897 121.877 119.800 0.300 0.000 2.359 25 Q HA 0.331 5.246 4.340 0.959 0.000 0.275 25 Q C -0.099 176.029 176.000 0.213 0.000 1.082 25 Q CA -0.819 55.128 55.803 0.240 0.000 0.849 25 Q CB 1.628 30.450 28.738 0.140 0.000 1.377 25 Q HN 0.741 nan 8.270 nan 0.000 0.452 26 N N 0.258 119.044 118.700 0.142 0.000 2.740 26 N HA -0.195 5.120 4.740 0.959 0.000 0.248 26 N C -0.819 174.732 175.510 0.069 0.000 1.062 26 N CA 0.269 53.371 53.050 0.086 0.000 0.704 26 N CB -1.209 37.316 38.487 0.062 0.000 0.968 26 N HN 0.351 nan 8.380 nan 0.000 0.547 27 L N 0.562 121.821 121.223 0.059 0.000 2.559 27 L HA 0.096 5.011 4.340 0.959 0.000 0.274 27 L C 0.917 177.719 176.870 -0.113 0.000 1.205 27 L CA 1.055 55.857 54.840 -0.064 0.000 0.907 27 L CB 0.724 42.685 42.059 -0.164 0.000 1.153 27 L HN 0.199 nan 8.230 nan 0.000 0.490 28 S N 4.914 120.540 115.700 -0.123 0.000 2.614 28 S HA 0.676 5.721 4.470 0.959 0.000 0.288 28 S C -2.641 171.884 174.600 -0.124 0.000 1.137 28 S CA -1.400 56.737 58.200 -0.105 0.000 0.992 28 S CB 1.527 64.704 63.200 -0.039 0.000 1.026 28 S HN 0.258 nan 8.310 nan 0.000 0.486 29 P HA 0.162 nan 4.420 nan 0.000 0.271 29 P C 0.200 177.485 177.300 -0.026 0.000 1.218 29 P CA -0.335 62.712 63.100 -0.089 0.000 0.780 29 P CB 0.603 32.276 31.700 -0.046 0.000 0.901 30 V N -1.102 118.817 119.914 0.008 0.000 3.276 30 V HA 0.674 5.369 4.120 0.959 0.000 0.319 30 V C 0.484 176.606 176.094 0.047 0.000 1.476 30 V CA 0.282 62.601 62.300 0.031 0.000 1.097 30 V CB -0.311 31.538 31.823 0.043 0.000 0.988 30 V HN 0.863 nan 8.190 nan 0.000 0.473 31 G N 0.180 109.013 108.800 0.055 0.000 2.373 31 G HA2 0.156 4.691 3.960 0.959 0.000 0.634 31 G HA3 0.156 4.691 3.960 0.959 0.000 0.634 31 G C -0.566 174.381 174.900 0.079 0.000 1.267 31 G CA -0.159 44.973 45.100 0.053 0.000 1.008 31 G HN 0.546 nan 8.290 nan 0.000 0.497 37 S N -1.118 114.594 115.700 0.021 0.000 2.599 37 S HA 0.815 5.860 4.470 0.959 0.000 0.287 37 S C -1.292 173.493 174.600 0.308 0.000 1.105 37 S CA -0.605 57.691 58.200 0.160 0.000 0.899 37 S CB 2.127 65.456 63.200 0.216 0.000 1.100 37 S HN 1.238 nan 8.310 nan 0.000 0.482 38 V N 0.928 121.031 119.914 0.315 0.000 2.638 38 V HA 0.521 5.216 4.120 0.959 0.000 0.306 38 V C -0.576 175.586 176.094 0.114 0.000 1.052 38 V CA -0.675 61.791 62.300 0.277 0.000 0.885 38 V CB 1.268 33.191 31.823 0.167 0.000 0.999 38 V HN 1.177 nan 8.190 nan 0.000 0.424 39 C N 3.456 122.728 119.300 -0.047 0.000 2.411 39 C HA 0.837 5.872 4.460 0.959 0.000 0.330 39 C C 0.933 175.874 174.990 -0.082 0.000 1.224 39 C CA -0.759 58.121 59.018 -0.229 0.000 1.770 39 C CB 1.145 28.511 27.740 -0.623 0.000 2.297 39 C HN 1.031 nan 8.230 nan 0.000 0.507 40 A N 2.279 125.071 122.820 -0.046 0.000 2.425 40 A HA 0.691 5.587 4.320 0.959 0.000 0.249 40 A C 0.171 177.763 177.584 0.013 0.000 1.084 40 A CA 0.310 52.350 52.037 0.005 0.000 0.781 40 A CB 0.160 19.176 19.000 0.026 0.000 1.019 40 A HN 1.496 nan 8.150 nan 0.000 0.490 41 A N 1.082 123.942 122.820 0.066 0.000 2.593 41 A HA 0.701 5.596 4.320 0.959 0.000 0.290 41 A C -1.284 176.429 177.584 0.216 0.000 1.126 41 A CA -0.488 51.630 52.037 0.134 0.000 0.695 41 A CB 0.801 19.882 19.000 0.134 0.000 1.290 41 A HN 1.226 nan 8.150 nan 0.000 0.414 42 F N 1.386 121.404 119.950 0.114 0.000 2.404 42 F HA 0.443 5.547 4.527 0.962 0.000 0.354 42 F C -0.031 175.856 175.800 0.145 0.000 1.122 42 F CA -0.510 57.553 58.000 0.105 0.000 1.080 42 F CB 1.167 40.202 39.000 0.058 0.000 1.131 42 F HN 0.543 nan 8.300 nan 0.000 0.471 43 D N 4.204 124.402 120.400 -0.337 0.000 2.402 43 D HA 0.030 5.245 4.640 0.959 0.000 0.235 43 D C 1.412 177.484 176.300 -0.381 0.000 1.226 43 D CA 0.206 54.084 54.000 -0.204 0.000 0.918 43 D CB 0.943 41.700 40.800 -0.072 0.000 1.043 43 D HN 0.715 nan 8.370 nan 0.000 0.506 44 T N 1.187 115.679 114.554 -0.104 0.000 2.849 44 T HA -0.213 4.712 4.350 0.959 0.000 0.270 44 T C 1.699 176.380 174.700 -0.032 0.000 1.066 44 T CA 1.056 63.202 62.100 0.077 0.000 1.130 44 T CB 0.034 68.959 68.868 0.095 0.000 0.864 44 T HN 0.333 nan 8.240 nan 0.000 0.481 45 K N 1.090 121.411 120.400 -0.132 0.000 2.062 45 K HA -0.050 4.846 4.320 0.959 0.000 0.205 45 K C 2.370 178.923 176.600 -0.078 0.000 1.051 45 K CA 1.619 57.844 56.287 -0.104 0.000 0.941 45 K CB -0.042 32.374 32.500 -0.139 0.000 0.719 45 K HN 0.623 nan 8.250 nan 0.000 0.440 46 T N -4.974 109.511 114.554 -0.116 0.000 2.971 46 T HA 0.277 5.202 4.350 0.959 0.000 0.252 46 T C 1.296 175.932 174.700 -0.107 0.000 1.022 46 T CA 0.459 62.509 62.100 -0.083 0.000 0.980 46 T CB 0.969 69.801 68.868 -0.060 0.000 1.044 46 T HN 0.320 nan 8.240 nan 0.000 0.501 47 G N 1.611 110.269 108.800 -0.237 0.000 2.234 47 G HA2 -0.195 4.340 3.960 0.959 0.000 0.235 47 G HA3 -0.195 4.340 3.960 0.959 0.000 0.235 47 G C -0.039 174.548 174.900 -0.522 0.000 0.997 47 G CA -0.002 44.936 45.100 -0.271 0.000 0.623 47 G HN 0.637 nan 8.290 nan 0.000 0.514 48 L N 1.310 122.306 121.223 -0.378 0.000 2.439 48 L HA 0.429 5.344 4.340 0.959 0.000 0.269 48 L C 1.318 178.030 176.870 -0.263 0.000 1.179 48 L CA -0.622 54.101 54.840 -0.194 0.000 0.828 48 L CB 0.446 42.488 42.059 -0.027 0.000 1.106 48 L HN 0.072 nan 8.230 nan 0.000 0.467 49 R N 1.961 122.437 120.500 -0.039 0.000 2.389 49 R HA 0.367 5.282 4.340 0.959 0.000 0.295 49 R C -0.592 175.738 176.300 0.050 0.000 1.075 49 R CA -0.280 55.850 56.100 0.050 0.000 1.005 49 R CB 1.155 31.529 30.300 0.123 0.000 0.987 49 R HN 0.542 nan 8.270 nan 0.000 0.452 50 V N -0.525 119.416 119.914 0.045 0.000 2.960 50 V HA 0.840 5.535 4.120 0.959 0.000 0.315 50 V C -0.316 175.790 176.094 0.020 0.000 1.087 50 V CA -1.206 61.107 62.300 0.022 0.000 0.982 50 V CB 1.948 33.766 31.823 -0.009 0.000 1.039 50 V HN 0.775 nan 8.190 nan 0.000 0.437 51 A N 2.399 125.221 122.820 0.004 0.000 2.276 51 A HA 0.791 5.686 4.320 0.959 0.000 0.316 51 A C -0.486 177.094 177.584 -0.007 0.000 1.229 51 A CA -0.598 51.445 52.037 0.011 0.000 0.851 51 A CB 1.099 20.111 19.000 0.020 0.000 1.165 51 A HN 1.256 nan 8.150 nan 0.000 0.513 52 V N 3.561 123.503 119.914 0.046 0.000 2.347 52 V HA 0.312 5.007 4.120 0.959 0.000 0.280 52 V C 0.269 176.532 176.094 0.282 0.000 1.021 52 V CA -0.527 61.852 62.300 0.131 0.000 0.847 52 V CB 1.238 33.199 31.823 0.230 0.000 0.990 52 V HN 0.876 nan 8.190 nan 0.000 0.444 53 K N 4.786 125.264 120.400 0.130 0.000 2.263 53 K HA 0.374 5.269 4.320 0.959 0.000 0.272 53 K C -0.163 176.376 176.600 -0.102 0.000 1.033 53 K CA -0.629 55.702 56.287 0.073 0.000 0.884 53 K CB 0.759 33.234 32.500 -0.042 0.000 1.107 53 K HN 0.619 nan 8.250 nan 0.000 0.460 54 K N 6.401 126.656 120.400 -0.240 0.000 2.285 54 K HA 0.179 5.074 4.320 0.959 0.000 0.286 54 K C -0.263 176.016 176.600 -0.535 0.000 1.072 54 K CA -0.487 55.328 56.287 -0.787 0.000 0.913 54 K CB 0.482 32.177 32.500 -1.343 0.000 1.067 54 K HN 0.588 nan 8.250 nan 0.000 0.479 55 L N 2.796 123.700 121.223 -0.532 0.000 2.485 55 L HA 0.010 4.925 4.340 0.959 0.000 0.275 55 L C 0.647 177.297 176.870 -0.367 0.000 1.207 55 L CA -0.032 54.573 54.840 -0.391 0.000 0.855 55 L CB 1.064 42.891 42.059 -0.387 0.000 1.114 55 L HN 0.656 nan 8.230 nan 0.000 0.485 56 S N 3.592 119.130 115.700 -0.270 0.000 2.416 56 S HA 0.245 5.290 4.470 0.959 0.000 0.287 56 S C 0.396 174.908 174.600 -0.147 0.000 1.139 56 S CA -0.495 57.589 58.200 -0.194 0.000 1.058 56 S CB -0.163 62.961 63.200 -0.127 0.000 0.967 56 S HN 0.617 nan 8.310 nan 0.000 0.495 57 R N 3.470 123.878 120.500 -0.154 0.000 3.092 57 R HA -0.107 4.808 4.340 0.959 0.000 0.245 57 R C -1.959 174.278 176.300 -0.105 0.000 0.881 57 R CA 0.670 56.709 56.100 -0.103 0.000 0.614 57 R CB -0.921 29.355 30.300 -0.041 0.000 1.128 57 R HN 0.583 nan 8.270 nan 0.000 0.483 58 P HA -0.161 nan 4.420 nan 0.000 0.220 58 P C 0.249 177.087 177.300 -0.770 0.000 1.148 58 P CA 1.411 64.097 63.100 -0.690 0.000 0.803 58 P CB 0.142 31.145 31.700 -1.162 0.000 0.782 59 F N -0.214 119.702 119.950 -0.056 0.000 2.908 59 F HA 0.331 5.431 4.527 0.954 0.000 0.328 59 F C 2.142 177.905 175.800 -0.061 0.000 1.211 59 F CA -0.693 57.282 58.000 -0.042 0.000 1.291 59 F CB -0.656 38.297 39.000 -0.079 0.000 0.962 59 F HN -0.107 nan 8.300 nan 0.000 0.505 60 Q N 1.276 121.057 119.800 -0.031 0.000 2.224 60 Q HA -0.013 4.903 4.340 0.959 0.000 0.203 60 Q C 0.221 176.127 176.000 -0.156 0.000 0.970 60 Q CA 1.278 56.978 55.803 -0.171 0.000 0.865 60 Q CB 0.365 28.831 28.738 -0.453 0.000 0.922 60 Q HN 0.392 nan 8.270 nan 0.000 0.445 61 S N -2.489 113.158 115.700 -0.089 0.000 2.615 61 S HA 0.252 5.297 4.470 0.959 0.000 0.268 61 S C 0.190 174.816 174.600 0.044 0.000 1.146 61 S CA -0.774 57.396 58.200 -0.049 0.000 0.818 61 S CB -0.094 63.025 63.200 -0.135 0.000 1.111 61 S HN 0.140 nan 8.310 nan 0.000 0.465 62 I N 0.977 121.583 120.570 0.060 0.000 2.493 62 I HA -0.062 4.683 4.170 0.959 0.000 0.254 62 I C 1.616 177.709 176.117 -0.040 0.000 1.160 62 I CA 0.786 62.133 61.300 0.078 0.000 1.445 62 I CB -0.140 37.952 38.000 0.154 0.000 1.086 62 I HN 0.605 nan 8.210 nan 0.000 0.433 63 I N -0.180 120.393 120.570 0.004 0.000 2.202 63 I HA -0.266 4.480 4.170 0.959 0.000 0.242 63 I C 2.494 178.610 176.117 -0.002 0.000 1.091 63 I CA 1.678 62.973 61.300 -0.008 0.000 1.368 63 I CB -1.557 36.471 38.000 0.047 0.000 1.058 63 I HN 0.253 nan 8.210 nan 0.000 0.410 64 H N 1.141 120.137 119.070 -0.123 0.000 2.321 64 H HA -0.020 5.112 4.556 0.960 0.000 0.300 64 H C 2.296 177.512 175.328 -0.187 0.000 1.087 64 H CA 1.728 57.682 56.048 -0.157 0.000 1.319 64 H CB -0.403 29.269 29.762 -0.151 0.000 1.379 64 H HN 0.305 nan 8.280 nan 0.000 0.501 65 A N 0.646 123.481 122.820 0.025 0.000 1.902 65 A HA -0.219 4.677 4.320 0.959 0.000 0.217 65 A C 2.242 179.730 177.584 -0.160 0.000 1.181 65 A CA 1.899 53.992 52.037 0.093 0.000 0.623 65 A CB -0.437 18.773 19.000 0.351 0.000 0.818 65 A HN 0.374 nan 8.150 nan 0.000 0.443 66 K N -0.640 119.422 120.400 -0.564 0.000 2.057 66 K HA -0.134 4.761 4.320 0.959 0.000 0.206 66 K C 2.350 178.750 176.600 -0.335 0.000 1.050 66 K CA 1.401 57.169 56.287 -0.864 0.000 0.935 66 K CB -0.154 31.816 32.500 -0.885 0.000 0.715 66 K HN 0.469 nan 8.250 nan 0.000 0.439 67 R N -0.113 120.246 120.500 -0.235 0.000 2.081 67 R HA -0.105 4.810 4.340 0.959 0.000 0.235 67 R C 1.802 178.018 176.300 -0.141 0.000 1.131 67 R CA 1.977 57.973 56.100 -0.174 0.000 0.960 67 R CB -0.298 29.878 30.300 -0.207 0.000 0.856 67 R HN 0.123 nan 8.270 nan 0.000 0.436 68 T N 0.052 114.521 114.554 -0.142 0.000 2.708 68 T HA -0.204 4.721 4.350 0.959 0.000 0.266 68 T C 1.363 176.085 174.700 0.037 0.000 1.037 68 T CA 1.632 63.660 62.100 -0.121 0.000 1.146 68 T CB -0.488 68.233 68.868 -0.245 0.000 0.865 68 T HN 0.418 nan 8.240 nan 0.000 0.435 69 Y N 1.945 122.253 120.300 0.013 0.000 2.128 69 Y HA -0.173 4.962 4.550 0.976 0.000 0.284 69 Y C 2.743 178.681 175.900 0.063 0.000 1.154 69 Y CA 1.743 59.911 58.100 0.113 0.000 1.149 69 Y CB -0.130 38.444 38.460 0.190 0.000 0.976 69 Y HN -0.027 nan 8.280 nan 0.000 0.505 70 R N 0.452 120.951 120.500 -0.002 0.000 2.081 70 R HA -0.220 4.696 4.340 0.959 0.000 0.235 70 R C 2.380 178.622 176.300 -0.097 0.000 1.131 70 R CA 1.962 58.026 56.100 -0.059 0.000 0.960 70 R CB -0.408 29.884 30.300 -0.014 0.000 0.856 70 R HN 0.563 nan 8.270 nan 0.000 0.436 71 E N 0.361 120.501 120.200 -0.100 0.000 2.072 71 E HA -0.195 4.730 4.350 0.959 0.000 0.191 71 E C 2.090 178.628 176.600 -0.103 0.000 0.985 71 E CA 0.957 57.290 56.400 -0.113 0.000 0.801 71 E CB -0.062 29.561 29.700 -0.129 0.000 0.750 71 E HN 0.386 nan 8.360 nan 0.000 0.452 72 L N 0.602 121.767 121.223 -0.096 0.000 1.994 72 L HA -0.185 4.730 4.340 0.959 0.000 0.208 72 L C 2.820 179.656 176.870 -0.058 0.000 1.071 72 L CA 1.306 56.103 54.840 -0.072 0.000 0.745 72 L CB -0.291 41.753 42.059 -0.026 0.000 0.892 72 L HN 0.185 nan 8.230 nan 0.000 0.431 73 R N -0.356 120.064 120.500 -0.135 0.000 2.096 73 R HA -0.229 4.686 4.340 0.959 0.000 0.240 73 R C 2.305 178.652 176.300 0.079 0.000 1.139 73 R CA 1.710 57.771 56.100 -0.066 0.000 0.952 73 R CB -0.460 29.675 30.300 -0.275 0.000 0.854 73 R HN 0.403 nan 8.270 nan 0.000 0.436 74 L N 0.560 121.769 121.223 -0.023 0.000 1.994 74 L HA -0.220 4.695 4.340 0.959 0.000 0.208 74 L C 2.442 179.280 176.870 -0.053 0.000 1.071 74 L CA 1.317 56.059 54.840 -0.163 0.000 0.745 74 L CB -0.302 41.617 42.059 -0.234 0.000 0.892 74 L HN 0.279 nan 8.230 nan 0.000 0.431 75 L N -0.592 120.610 121.223 -0.035 0.000 2.131 75 L HA -0.253 4.662 4.340 0.959 0.000 0.210 75 L C 2.535 179.451 176.870 0.077 0.000 1.092 75 L CA 1.258 56.095 54.840 -0.005 0.000 0.759 75 L CB -0.430 41.601 42.059 -0.046 0.000 0.903 75 L HN 0.231 nan 8.230 nan 0.000 0.435 76 K N -0.996 119.478 120.400 0.122 0.000 2.209 76 K HA -0.229 4.666 4.320 0.959 0.000 0.204 76 K C 1.956 178.676 176.600 0.199 0.000 1.048 76 K CA 1.304 57.722 56.287 0.217 0.000 0.940 76 K CB -0.113 32.528 32.500 0.235 0.000 0.729 76 K HN 0.319 nan 8.250 nan 0.000 0.451 77 H N -0.618 118.508 119.070 0.093 0.000 2.525 77 H HA 0.142 4.842 4.556 0.240 0.000 0.275 77 H C 0.003 175.401 175.328 0.117 0.000 0.984 77 H CA 0.201 56.312 56.048 0.105 0.000 1.264 77 H CB 0.402 30.233 29.762 0.114 0.000 1.432 77 H HN -0.102 nan 8.280 nan 0.000 0.549 78 M N 1.916 121.605 119.600 0.148 0.000 2.156 78 M HA 0.153 5.208 4.480 0.959 0.000 0.345 78 M C -0.712 175.644 176.300 0.095 0.000 1.398 78 M CA 0.585 55.994 55.300 0.182 0.000 1.148 78 M CB 0.534 33.204 32.600 0.116 0.000 1.663 78 M HN 0.160 nan 8.290 nan 0.000 0.464 79 K N 3.123 123.577 120.400 0.090 0.000 2.687 79 K HA 0.363 5.258 4.320 0.959 0.000 0.197 79 K C -0.933 175.541 176.600 -0.209 0.000 1.049 79 K CA -0.371 55.899 56.287 -0.028 0.000 1.030 79 K CB 1.293 33.800 32.500 0.012 0.000 1.261 79 K HN 0.571 nan 8.250 nan 0.000 0.565 80 H N 0.930 119.761 119.070 -0.400 0.000 3.112 80 H HA 0.085 5.214 4.556 0.955 0.000 0.347 80 H C -0.118 175.031 175.328 -0.298 0.000 1.188 80 H CA -0.316 55.408 56.048 -0.539 0.000 1.240 80 H CB 1.636 30.707 29.762 -1.150 0.000 1.920 80 H HN 0.447 nan 8.280 nan 0.000 0.535 81 E N 2.005 121.923 120.200 -0.471 0.000 2.209 81 E HA -0.159 4.766 4.350 0.959 0.000 0.196 81 E C 0.151 176.710 176.600 -0.069 0.000 0.993 81 E CA 1.349 57.606 56.400 -0.240 0.000 0.819 81 E CB 0.181 29.704 29.700 -0.294 0.000 0.745 81 E HN 0.468 nan 8.360 nan 0.000 0.477 82 N N -0.374 118.420 118.700 0.156 0.000 2.234 82 N HA 0.094 5.409 4.740 0.959 0.000 0.227 82 N C -1.223 174.283 175.510 -0.006 0.000 1.151 82 N CA -0.193 52.887 53.050 0.051 0.000 0.865 82 N CB 1.440 39.935 38.487 0.013 0.000 1.066 82 N HN -0.173 nan 8.380 nan 0.000 0.515 83 V N 1.035 120.951 119.914 0.004 0.000 2.709 83 V HA 0.318 5.014 4.120 0.959 0.000 0.308 83 V C 0.086 176.169 176.094 -0.018 0.000 1.062 83 V CA -1.185 61.093 62.300 -0.037 0.000 0.901 83 V CB 2.544 34.331 31.823 -0.060 0.000 1.003 83 V HN 0.149 nan 8.190 nan 0.000 0.425 84 I N 3.030 123.587 120.570 -0.022 0.000 2.845 84 I HA 0.371 5.117 4.170 0.959 0.000 0.296 84 I C 0.841 176.957 176.117 -0.001 0.000 1.216 84 I CA 0.991 62.282 61.300 -0.016 0.000 1.438 84 I CB 0.469 38.434 38.000 -0.059 0.000 1.342 84 I HN 0.809 nan 8.210 nan 0.000 0.577 85 G N 7.152 115.967 108.800 0.025 0.000 2.511 85 G HA2 0.516 5.051 3.960 0.959 0.000 0.318 85 G HA3 0.516 5.051 3.960 0.959 0.000 0.318 85 G C -1.214 173.688 174.900 0.003 0.000 1.210 85 G CA -0.837 44.280 45.100 0.028 0.000 0.969 85 G HN 0.579 nan 8.290 nan 0.000 0.484 86 L N 1.604 122.851 121.223 0.041 0.000 2.265 86 L HA 0.278 5.193 4.340 0.959 0.000 0.288 86 L C 1.083 178.017 176.870 0.106 0.000 1.058 86 L CA -0.539 54.315 54.840 0.023 0.000 0.809 86 L CB 1.367 43.447 42.059 0.034 0.000 1.179 86 L HN 0.522 nan 8.230 nan 0.000 0.429 87 L N 2.444 123.664 121.223 -0.005 0.000 2.162 87 L HA 0.120 5.036 4.340 0.959 0.000 0.205 87 L C 0.162 177.151 176.870 0.198 0.000 1.086 87 L CA 0.783 55.658 54.840 0.058 0.000 0.778 87 L CB -0.034 41.974 42.059 -0.085 0.000 0.928 87 L HN 0.619 nan 8.230 nan 0.000 0.446 88 D N -2.070 118.298 120.400 -0.053 0.000 2.683 88 D HA 0.405 5.620 4.640 0.959 0.000 0.246 88 D C -1.683 174.343 176.300 -0.458 0.000 1.238 88 D CA -0.217 53.677 54.000 -0.177 0.000 0.759 88 D CB 2.592 43.516 40.800 0.207 0.000 1.349 88 D HN -0.283 nan 8.370 nan 0.000 0.426 89 V N 3.015 122.607 119.914 -0.537 0.000 2.733 89 V HA 0.891 5.586 4.120 0.959 0.000 0.306 89 V C -1.643 174.431 176.094 -0.033 0.000 1.084 89 V CA -0.473 61.604 62.300 -0.371 0.000 0.905 89 V CB 1.202 32.743 31.823 -0.470 0.000 1.010 89 V HN 0.534 nan 8.190 nan 0.000 0.424 90 F N 2.639 122.625 119.950 0.059 0.000 2.662 90 F HA 0.914 6.017 4.527 0.959 0.000 0.312 90 F C -0.724 175.270 175.800 0.322 0.000 1.113 90 F CA -0.674 57.432 58.000 0.178 0.000 0.951 90 F CB 1.812 40.931 39.000 0.199 0.000 1.344 90 F HN 0.548 nan 8.300 nan 0.000 0.462 91 T N 1.250 116.171 114.554 0.611 0.000 2.912 91 T HA 0.496 5.421 4.350 0.959 0.000 0.299 91 T C -2.392 172.551 174.700 0.404 0.000 1.052 91 T CA -1.906 60.544 62.100 0.584 0.000 0.996 91 T CB 1.944 71.159 68.868 0.579 0.000 1.070 91 T HN 0.572 nan 8.240 nan 0.000 0.465 92 P HA 0.212 nan 4.420 nan 0.000 0.237 92 P C 0.204 177.312 177.300 -0.319 0.000 1.178 92 P CA -0.012 62.706 63.100 -0.637 0.000 0.766 92 P CB -0.123 31.390 31.700 -0.312 0.000 0.876 93 A N 1.608 124.449 122.820 0.035 0.000 2.409 93 A HA 0.221 5.116 4.320 0.959 0.000 0.262 93 A C 1.364 179.011 177.584 0.105 0.000 1.113 93 A CA -0.569 51.538 52.037 0.117 0.000 0.790 93 A CB 0.095 19.287 19.000 0.321 0.000 1.046 93 A HN 0.185 nan 8.150 nan 0.000 0.496 94 R N 1.279 121.816 120.500 0.062 0.000 2.334 94 R HA 0.193 5.108 4.340 0.959 0.000 0.216 94 R C 0.052 176.425 176.300 0.122 0.000 0.905 94 R CA 0.680 56.830 56.100 0.084 0.000 1.064 94 R CB -0.223 30.101 30.300 0.040 0.000 1.046 94 R HN 0.681 nan 8.270 nan 0.000 0.508 95 S N -0.785 114.971 115.700 0.093 0.000 2.565 95 S HA 0.159 5.204 4.470 0.959 0.000 0.269 95 S C 0.256 174.666 174.600 -0.317 0.000 1.153 95 S CA -1.021 57.156 58.200 -0.038 0.000 0.835 95 S CB 1.452 64.627 63.200 -0.042 0.000 1.122 95 S HN 0.047 nan 8.310 nan 0.000 0.462 96 L N 1.593 122.379 121.223 -0.729 0.000 2.129 96 L HA -0.063 4.852 4.340 0.959 0.000 0.212 96 L C 2.424 179.137 176.870 -0.263 0.000 1.087 96 L CA 2.286 56.643 54.840 -0.804 0.000 0.757 96 L CB -0.987 40.665 42.059 -0.679 0.000 0.896 96 L HN 0.847 nan 8.230 nan 0.000 0.434 97 E N 0.600 120.696 120.200 -0.172 0.000 2.106 97 E HA -0.250 4.675 4.350 0.959 0.000 0.192 97 E C 1.610 178.188 176.600 -0.037 0.000 0.984 97 E CA 1.510 57.859 56.400 -0.086 0.000 0.806 97 E CB -0.593 29.067 29.700 -0.067 0.000 0.750 97 E HN 0.883 nan 8.360 nan 0.000 0.458 98 E N 0.168 120.363 120.200 -0.009 0.000 2.444 98 E HA 0.031 4.956 4.350 0.959 0.000 0.191 98 E C -0.141 176.536 176.600 0.129 0.000 1.041 98 E CA -0.571 55.853 56.400 0.040 0.000 0.883 98 E CB -0.360 29.360 29.700 0.034 0.000 1.024 98 E HN -0.013 nan 8.360 nan 0.000 0.470 99 F N 2.718 122.629 119.950 -0.064 0.000 2.487 99 F HA 0.218 5.319 4.527 0.957 0.000 0.364 99 F C 0.339 176.170 175.800 0.050 0.000 1.126 99 F CA -0.563 57.447 58.000 0.016 0.000 1.135 99 F CB 0.250 39.220 39.000 -0.050 0.000 1.127 99 F HN -0.073 nan 8.300 nan 0.000 0.559 100 N N 3.206 121.850 118.700 -0.094 0.000 2.211 100 N HA 0.035 5.351 4.740 0.959 0.000 0.216 100 N C -0.888 174.526 175.510 -0.161 0.000 1.240 100 N CA 0.075 53.032 53.050 -0.155 0.000 0.895 100 N CB 0.727 39.191 38.487 -0.038 0.000 1.102 100 N HN 0.505 nan 8.380 nan 0.000 0.498 101 D N 1.052 121.398 120.400 -0.090 0.000 2.498 101 D HA 0.384 5.599 4.640 0.959 0.000 0.247 101 D C -0.611 175.720 176.300 0.053 0.000 1.070 101 D CA -0.267 53.681 54.000 -0.086 0.000 0.842 101 D CB 3.459 44.259 40.800 -0.000 0.000 1.361 101 D HN -0.305 nan 8.370 nan 0.000 0.484 102 V N 2.633 122.442 119.914 -0.175 0.000 2.531 102 V HA 0.344 5.039 4.120 0.959 0.000 0.301 102 V C -1.175 174.682 176.094 -0.396 0.000 1.034 102 V CA -0.735 61.521 62.300 -0.073 0.000 0.865 102 V CB 1.281 33.077 31.823 -0.046 0.000 0.995 102 V HN 0.414 nan 8.190 nan 0.000 0.424 103 Y N 4.557 124.585 120.300 -0.453 0.000 2.364 103 Y HA 0.688 5.812 4.550 0.957 0.000 0.340 103 Y C -0.050 175.457 175.900 -0.656 0.000 0.975 103 Y CA -0.685 56.998 58.100 -0.696 0.000 1.089 103 Y CB 1.796 39.435 38.460 -1.368 0.000 1.192 103 Y HN 0.420 nan 8.280 nan 0.000 0.454 104 L N 4.156 125.204 121.223 -0.292 0.000 2.334 104 L HA 0.800 5.716 4.340 0.959 0.000 0.276 104 L C -0.926 175.824 176.870 -0.200 0.000 1.014 104 L CA -1.241 53.446 54.840 -0.255 0.000 0.815 104 L CB 1.708 43.644 42.059 -0.204 0.000 1.268 104 L HN 0.296 nan 8.230 nan 0.000 0.428 105 V N 0.694 120.489 119.914 -0.197 0.000 2.588 105 V HA 0.706 5.402 4.120 0.959 0.000 0.304 105 V C 0.016 176.024 176.094 -0.142 0.000 1.042 105 V CA -0.454 61.751 62.300 -0.159 0.000 0.877 105 V CB 1.911 33.625 31.823 -0.181 0.000 0.996 105 V HN 0.955 nan 8.190 nan 0.000 0.425 106 T N -0.049 114.430 114.554 -0.126 0.000 2.838 106 T HA 0.569 5.494 4.350 0.959 0.000 0.292 106 T C -0.468 174.164 174.700 -0.114 0.000 1.113 106 T CA -0.839 61.179 62.100 -0.136 0.000 1.008 106 T CB 1.140 69.955 68.868 -0.089 0.000 1.259 106 T HN 0.623 nan 8.240 nan 0.000 0.520 107 H N 0.198 119.257 119.070 -0.018 0.000 3.001 107 H HA 0.326 5.457 4.556 0.958 0.000 0.334 107 H C 0.255 175.576 175.328 -0.011 0.000 1.034 107 H CA -0.436 55.605 56.048 -0.011 0.000 1.420 107 H CB 0.323 30.078 29.762 -0.012 0.000 1.405 107 H HN 0.432 nan 8.280 nan 0.000 0.593 108 L N 3.799 125.102 121.223 0.134 0.000 2.456 108 L HA 0.072 4.987 4.340 0.959 0.000 0.272 108 L C -0.103 176.816 176.870 0.082 0.000 1.189 108 L CA 0.362 55.254 54.840 0.086 0.000 0.846 108 L CB 0.391 42.497 42.059 0.079 0.000 1.111 108 L HN 0.673 nan 8.230 nan 0.000 0.475 109 M N 4.683 124.327 119.600 0.072 0.000 2.227 109 M HA 0.377 5.432 4.480 0.959 0.000 0.335 109 M C 0.703 177.046 176.300 0.073 0.000 1.053 109 M CA -0.183 55.158 55.300 0.068 0.000 0.973 109 M CB 1.528 34.174 32.600 0.078 0.000 1.623 109 M HN 0.760 nan 8.290 nan 0.000 0.434 110 G N 4.076 112.910 108.800 0.058 0.000 2.556 110 G HA2 0.249 4.784 3.960 0.959 0.000 0.215 110 G HA3 0.249 4.784 3.960 0.959 0.000 0.215 110 G C 0.158 175.092 174.900 0.056 0.000 1.258 110 G CA 0.762 45.894 45.100 0.053 0.000 0.811 110 G HN 0.826 nan 8.290 nan 0.000 0.557 111 A N -0.246 122.605 122.820 0.052 0.000 2.386 111 A HA 0.652 5.548 4.320 0.959 0.000 0.308 111 A C -1.152 176.463 177.584 0.051 0.000 1.128 111 A CA -0.141 51.924 52.037 0.046 0.000 0.789 111 A CB 1.560 20.582 19.000 0.038 0.000 1.325 111 A HN 0.473 nan 8.150 nan 0.000 0.437 112 D N -0.530 119.894 120.400 0.039 0.000 2.326 112 D HA 0.380 5.595 4.640 0.959 0.000 0.248 112 D C 0.678 176.979 176.300 0.001 0.000 1.001 112 D CA -0.725 53.294 54.000 0.032 0.000 0.961 112 D CB 0.701 41.525 40.800 0.039 0.000 1.183 112 D HN 0.211 nan 8.370 nan 0.000 0.502 113 L N 1.213 122.423 121.223 -0.022 0.000 2.127 113 L HA -0.135 4.780 4.340 0.959 0.000 0.211 113 L C 1.715 178.567 176.870 -0.029 0.000 1.089 113 L CA 1.917 56.731 54.840 -0.042 0.000 0.757 113 L CB -1.317 40.696 42.059 -0.076 0.000 0.899 113 L HN 0.701 nan 8.230 nan 0.000 0.434 114 N N -0.728 117.956 118.700 -0.026 0.000 2.037 114 N HA -0.267 5.048 4.740 0.959 0.000 0.196 114 N C 1.613 177.127 175.510 0.008 0.000 1.034 114 N CA 1.823 54.871 53.050 -0.004 0.000 0.861 114 N CB -0.074 38.406 38.487 -0.012 0.000 1.039 114 N HN 0.415 nan 8.380 nan 0.000 0.427 115 N N 0.180 118.883 118.700 0.004 0.000 2.149 115 N HA -0.150 5.166 4.740 0.959 0.000 0.188 115 N C 1.614 177.138 175.510 0.023 0.000 1.019 115 N CA 1.047 54.106 53.050 0.014 0.000 0.857 115 N CB -0.325 38.171 38.487 0.014 0.000 0.997 115 N HN 0.394 nan 8.380 nan 0.000 0.426 116 I N -0.053 120.530 120.570 0.021 0.000 2.286 116 I HA -0.114 4.631 4.170 0.959 0.000 0.245 116 I C 2.255 178.388 176.117 0.027 0.000 1.104 116 I CA 0.578 61.898 61.300 0.033 0.000 1.397 116 I CB -0.260 37.757 38.000 0.027 0.000 1.072 116 I HN -0.071 nan 8.210 nan 0.000 0.417 117 V N 0.736 120.657 119.914 0.012 0.000 2.951 117 V HA -0.117 4.578 4.120 0.959 0.000 0.255 117 V C 2.570 178.681 176.094 0.029 0.000 1.088 117 V CA 1.801 64.112 62.300 0.017 0.000 1.109 117 V CB -0.363 31.467 31.823 0.012 0.000 0.724 117 V HN 0.444 nan 8.190 nan 0.000 0.471 118 K N -0.809 119.609 120.400 0.031 0.000 2.305 118 K HA 0.051 4.946 4.320 0.959 0.000 0.199 118 K C 2.214 178.832 176.600 0.029 0.000 1.047 118 K CA 1.459 57.766 56.287 0.034 0.000 0.976 118 K CB -0.656 31.866 32.500 0.036 0.000 0.765 118 K HN 0.563 nan 8.250 nan 0.000 0.474 119 S N -0.528 115.190 115.700 0.030 0.000 2.421 119 S HA 0.027 5.072 4.470 0.959 0.000 0.224 119 S C 1.087 175.707 174.600 0.034 0.000 1.035 119 S CA 0.721 58.940 58.200 0.031 0.000 0.953 119 S CB 0.042 63.263 63.200 0.034 0.000 0.810 119 S HN 0.727 nan 8.310 nan 0.000 0.497 120 Q N -0.103 119.720 119.800 0.039 0.000 3.274 120 Q HA 0.559 5.474 4.340 0.959 0.000 0.303 120 Q C -1.254 174.768 176.000 0.037 0.000 1.005 120 Q CA -0.991 54.838 55.803 0.043 0.000 0.831 120 Q CB 1.104 29.881 28.738 0.064 0.000 1.538 120 Q HN 0.177 nan 8.270 nan 0.000 0.481 121 K N 0.568 120.993 120.400 0.042 0.000 2.498 121 K HA 0.497 5.393 4.320 0.959 0.000 0.254 121 K C -1.621 175.014 176.600 0.058 0.000 0.933 121 K CA -0.437 55.873 56.287 0.038 0.000 0.806 121 K CB 1.341 33.859 32.500 0.030 0.000 1.301 121 K HN 0.519 nan 8.250 nan 0.000 0.432 122 L N 2.602 123.860 121.223 0.058 0.000 2.360 122 L HA 0.400 5.315 4.340 0.959 0.000 0.271 122 L C 0.733 177.670 176.870 0.112 0.000 1.057 122 L CA -1.053 53.848 54.840 0.101 0.000 0.803 122 L CB 1.551 43.632 42.059 0.036 0.000 1.207 122 L HN 0.862 nan 8.230 nan 0.000 0.445 123 T N -3.294 111.354 114.554 0.157 0.000 2.856 123 T HA -0.011 4.914 4.350 0.959 0.000 0.306 123 T C 0.683 175.476 174.700 0.154 0.000 1.062 123 T CA -0.359 61.822 62.100 0.134 0.000 1.083 123 T CB 1.152 70.094 68.868 0.123 0.000 0.984 123 T HN 0.728 nan 8.240 nan 0.000 0.542 124 D N 0.817 121.297 120.400 0.133 0.000 2.123 124 D HA -0.131 5.084 4.640 0.959 0.000 0.196 124 D C 1.357 177.755 176.300 0.163 0.000 0.992 124 D CA 1.721 55.818 54.000 0.162 0.000 0.833 124 D CB -0.274 40.617 40.800 0.151 0.000 0.954 124 D HN 0.757 nan 8.370 nan 0.000 0.455 125 D N -1.396 119.086 120.400 0.138 0.000 2.116 125 D HA -0.208 5.008 4.640 0.959 0.000 0.193 125 D C 1.775 178.226 176.300 0.252 0.000 0.998 125 D CA 1.306 55.394 54.000 0.147 0.000 0.836 125 D CB -0.316 40.542 40.800 0.098 0.000 0.951 125 D HN 0.444 nan 8.370 nan 0.000 0.449 126 H N -0.321 118.830 119.070 0.134 0.000 2.387 126 H HA -0.071 5.060 4.556 0.959 0.000 0.299 126 H C 1.878 177.306 175.328 0.166 0.000 1.090 126 H CA 0.692 56.836 56.048 0.160 0.000 1.332 126 H CB 0.221 30.053 29.762 0.115 0.000 1.386 126 H HN -0.011 nan 8.280 nan 0.000 0.516 127 V N 0.861 120.896 119.914 0.202 0.000 2.358 127 V HA -0.250 4.446 4.120 0.959 0.000 0.246 127 V C 2.288 178.524 176.094 0.236 0.000 1.047 127 V CA 1.714 64.100 62.300 0.144 0.000 1.035 127 V CB -0.502 31.419 31.823 0.164 0.000 0.658 127 V HN 0.489 nan 8.190 nan 0.000 0.452 128 Q N -1.059 118.871 119.800 0.215 0.000 2.112 128 Q HA -0.254 4.661 4.340 0.959 0.000 0.206 128 Q C 2.167 178.351 176.000 0.306 0.000 0.987 128 Q CA 2.277 58.176 55.803 0.160 0.000 0.858 128 Q CB -0.271 28.461 28.738 -0.010 0.000 0.905 128 Q HN 0.647 nan 8.270 nan 0.000 0.420 129 F N 0.643 120.586 119.950 -0.011 0.000 2.187 129 F HA -0.056 5.047 4.527 0.960 0.000 0.295 129 F C 1.675 177.411 175.800 -0.107 0.000 1.091 129 F CA 0.954 58.768 58.000 -0.310 0.000 1.308 129 F CB -0.254 38.616 39.000 -0.217 0.000 1.030 129 F HN -0.043 nan 8.300 nan 0.000 0.487 130 L N -0.184 120.967 121.223 -0.121 0.000 1.994 130 L HA -0.242 4.674 4.340 0.959 0.000 0.208 130 L C 2.465 179.237 176.870 -0.162 0.000 1.071 130 L CA 0.879 55.573 54.840 -0.242 0.000 0.745 130 L CB -0.815 41.132 42.059 -0.186 0.000 0.892 130 L HN 0.071 nan 8.230 nan 0.000 0.431 131 I N -0.805 119.774 120.570 0.015 0.000 2.286 131 I HA -0.322 4.423 4.170 0.959 0.000 0.248 131 I C 2.528 178.545 176.117 -0.166 0.000 1.115 131 I CA 1.560 62.890 61.300 0.050 0.000 1.392 131 I CB -1.343 36.843 38.000 0.310 0.000 1.065 131 I HN 0.269 nan 8.210 nan 0.000 0.418 132 Y N 2.209 122.309 120.300 -0.334 0.000 2.114 132 Y HA -0.297 4.830 4.550 0.962 0.000 0.282 132 Y C 2.729 178.360 175.900 -0.448 0.000 1.165 132 Y CA 2.033 59.723 58.100 -0.682 0.000 1.148 132 Y CB -0.410 37.809 38.460 -0.402 0.000 0.972 132 Y HN 0.248 nan 8.280 nan 0.000 0.504 133 Q N -0.276 119.254 119.800 -0.451 0.000 2.123 133 Q HA -0.120 4.796 4.340 0.959 0.000 0.199 133 Q C 2.369 178.133 176.000 -0.393 0.000 0.966 133 Q CA 1.800 57.324 55.803 -0.466 0.000 0.845 133 Q CB -0.142 28.325 28.738 -0.453 0.000 0.907 133 Q HN 0.555 nan 8.270 nan 0.000 0.439 134 I N 0.635 121.006 120.570 -0.332 0.000 2.163 134 I HA -0.318 4.427 4.170 0.959 0.000 0.243 134 I C 2.111 178.044 176.117 -0.305 0.000 1.085 134 I CA 1.205 62.343 61.300 -0.270 0.000 1.347 134 I CB -0.227 37.645 38.000 -0.213 0.000 1.044 134 I HN 0.212 nan 8.210 nan 0.000 0.408 135 L N 0.068 121.071 121.223 -0.366 0.000 2.083 135 L HA -0.201 4.714 4.340 0.959 0.000 0.209 135 L C 2.756 179.403 176.870 -0.371 0.000 1.083 135 L CA 1.202 55.828 54.840 -0.357 0.000 0.752 135 L CB -0.516 41.297 42.059 -0.410 0.000 0.899 135 L HN 0.218 nan 8.230 nan 0.000 0.433 136 R N 0.192 120.399 120.500 -0.488 0.000 2.066 136 R HA -0.127 4.788 4.340 0.959 0.000 0.232 136 R C 2.274 178.419 176.300 -0.258 0.000 1.131 136 R CA 1.474 57.358 56.100 -0.361 0.000 0.955 136 R CB -0.479 29.537 30.300 -0.472 0.000 0.851 136 R HN 0.350 nan 8.270 nan 0.000 0.432 137 G N 0.877 109.501 108.800 -0.295 0.000 2.422 137 G HA2 -0.219 4.316 3.960 0.959 0.000 0.218 137 G HA3 -0.219 4.316 3.960 0.959 0.000 0.218 137 G C 1.447 176.138 174.900 -0.349 0.000 1.146 137 G CA 0.547 45.391 45.100 -0.427 0.000 0.769 137 G HN 0.227 nan 8.290 nan 0.000 0.547 138 L N 0.065 121.088 121.223 -0.332 0.000 2.056 138 L HA -0.029 4.886 4.340 0.959 0.000 0.207 138 L C 2.818 179.434 176.870 -0.424 0.000 1.078 138 L CA 1.485 56.050 54.840 -0.458 0.000 0.749 138 L CB -0.373 41.377 42.059 -0.515 0.000 0.901 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 K N -0.199 120.057 120.400 -0.239 0.000 2.059 139 K HA -0.313 4.582 4.320 0.959 0.000 0.212 139 K C 2.250 178.833 176.600 -0.029 0.000 1.050 139 K CA 2.215 58.455 56.287 -0.079 0.000 0.927 139 K CB -0.405 32.075 32.500 -0.034 0.000 0.714 139 K HN 0.196 nan 8.250 nan 0.000 0.447 140 Y N 1.036 121.196 120.300 -0.234 0.000 2.133 140 Y HA -0.170 4.957 4.550 0.962 0.000 0.287 140 Y C 1.918 177.745 175.900 -0.121 0.000 1.134 140 Y CA 1.809 59.786 58.100 -0.205 0.000 1.133 140 Y CB -0.155 38.002 38.460 -0.504 0.000 0.987 140 Y HN 0.031 nan 8.280 nan 0.000 0.502 141 I N -0.463 120.089 120.570 -0.031 0.000 2.127 141 I HA -0.390 4.356 4.170 0.959 0.000 0.241 141 I C 2.301 178.436 176.117 0.031 0.000 1.075 141 I CA 1.636 62.915 61.300 -0.035 0.000 1.334 141 I CB -0.571 37.418 38.000 -0.018 0.000 1.040 141 I HN 0.312 nan 8.210 nan 0.000 0.405 142 H N 0.388 119.431 119.070 -0.046 0.000 2.387 142 H HA -0.134 4.994 4.556 0.954 0.000 0.299 142 H C 2.570 177.874 175.328 -0.039 0.000 1.099 142 H CA 1.596 57.629 56.048 -0.024 0.000 1.315 142 H CB -0.698 29.061 29.762 -0.006 0.000 1.380 142 H HN 0.391 nan 8.280 nan 0.000 0.513 143 S N -0.087 115.649 115.700 0.059 0.000 2.474 143 S HA 0.008 5.053 4.470 0.959 0.000 0.235 143 S C 2.063 176.643 174.600 -0.033 0.000 0.997 143 S CA 0.652 58.852 58.200 -0.000 0.000 0.949 143 S CB -0.188 62.994 63.200 -0.029 0.000 0.766 143 S HN 0.414 nan 8.310 nan 0.000 0.517 144 A N 1.186 123.967 122.820 -0.065 0.000 2.307 144 A HA 0.259 5.154 4.320 0.959 0.000 0.218 144 A C 0.453 178.055 177.584 0.030 0.000 1.228 144 A CA 0.324 52.345 52.037 -0.027 0.000 0.857 144 A CB -0.317 18.640 19.000 -0.073 0.000 0.897 144 A HN 0.450 nan 8.150 nan 0.000 0.495 145 D N -1.087 119.331 120.400 0.030 0.000 2.907 145 D HA -0.152 5.063 4.640 0.959 0.000 0.226 145 D C -0.309 176.023 176.300 0.054 0.000 1.141 145 D CA 1.003 55.024 54.000 0.035 0.000 0.779 145 D CB -1.752 39.068 40.800 0.033 0.000 1.095 145 D HN 0.548 nan 8.370 nan 0.000 0.430 146 I N 0.751 121.357 120.570 0.060 0.000 2.404 146 I HA 0.384 5.129 4.170 0.959 0.000 0.293 146 I C 0.717 176.915 176.117 0.135 0.000 0.992 146 I CA -0.802 60.535 61.300 0.061 0.000 1.149 146 I CB 1.645 39.632 38.000 -0.023 0.000 1.315 146 I HN -0.149 nan 8.210 nan 0.000 0.446 147 I N 4.863 125.506 120.570 0.122 0.000 2.377 147 I HA 0.196 4.941 4.170 0.959 0.000 0.293 147 I C 0.920 177.134 176.117 0.163 0.000 0.987 147 I CA -0.393 61.009 61.300 0.170 0.000 1.185 147 I CB 1.670 39.763 38.000 0.156 0.000 1.341 147 I HN 0.678 nan 8.210 nan 0.000 0.455 148 H N 5.962 125.106 119.070 0.123 0.000 2.307 148 H HA 0.008 5.140 4.556 0.960 0.000 0.303 148 H C 1.145 176.491 175.328 0.029 0.000 1.073 148 H CA 1.957 58.036 56.048 0.051 0.000 1.338 148 H CB 0.288 30.068 29.762 0.030 0.000 1.389 148 H HN 0.597 nan 8.280 nan 0.000 0.503 149 R N -1.636 119.007 120.500 0.237 0.000 3.862 149 R HA -0.189 4.726 4.340 0.959 0.000 0.470 149 R C -0.368 176.020 176.300 0.145 0.000 0.879 149 R CA 1.289 57.446 56.100 0.095 0.000 1.508 149 R CB -1.556 28.742 30.300 -0.003 0.000 2.170 149 R HN 0.410 nan 8.270 nan 0.000 0.496 150 D N 0.432 121.057 120.400 0.374 0.000 2.895 150 D HA 0.257 5.472 4.640 0.959 0.000 0.350 150 D C -0.589 175.797 176.300 0.143 0.000 1.389 150 D CA -0.172 53.972 54.000 0.241 0.000 0.812 150 D CB 0.308 41.212 40.800 0.173 0.000 1.164 150 D HN 0.102 nan 8.370 nan 0.000 0.455 151 L N 1.779 122.964 121.223 -0.063 0.000 2.410 151 L HA 0.252 5.167 4.340 0.959 0.000 0.273 151 L C 0.479 177.228 176.870 -0.200 0.000 1.152 151 L CA 0.515 55.163 54.840 -0.319 0.000 0.855 151 L CB 0.371 42.236 42.059 -0.323 0.000 1.129 151 L HN 0.111 nan 8.230 nan 0.000 0.463 152 K N 2.015 122.224 120.400 -0.318 0.000 2.625 152 K HA 0.353 5.248 4.320 0.959 0.000 0.284 152 K C -2.826 173.508 176.600 -0.444 0.000 0.984 152 K CA -1.453 54.460 56.287 -0.624 0.000 0.865 152 K CB 1.091 33.256 32.500 -0.558 0.000 1.468 152 K HN -0.076 nan 8.250 nan 0.000 0.407 153 P HA -0.251 nan 4.420 nan 0.000 0.216 153 P C 1.104 178.326 177.300 -0.131 0.000 1.150 153 P CA 2.013 64.973 63.100 -0.234 0.000 0.843 153 P CB 0.086 31.691 31.700 -0.158 0.000 0.787 154 S N -1.996 113.631 115.700 -0.121 0.000 2.515 154 S HA -0.057 4.988 4.470 0.959 0.000 0.231 154 S C 1.361 176.013 174.600 0.087 0.000 0.987 154 S CA 0.779 58.946 58.200 -0.054 0.000 0.936 154 S CB -1.272 61.857 63.200 -0.118 0.000 0.766 154 S HN 0.243 nan 8.310 nan 0.000 0.528 155 N N 0.700 119.427 118.700 0.046 0.000 2.313 155 N HA 0.340 5.656 4.740 0.959 0.000 0.207 155 N C -1.040 174.487 175.510 0.029 0.000 1.141 155 N CA -0.043 53.079 53.050 0.119 0.000 0.830 155 N CB 0.173 38.710 38.487 0.083 0.000 1.008 155 N HN 0.360 nan 8.380 nan 0.000 0.481 156 L N 1.075 122.301 121.223 0.005 0.000 2.372 156 L HA 0.552 5.467 4.340 0.959 0.000 0.273 156 L C -0.578 176.290 176.870 -0.003 0.000 0.989 156 L CA -0.803 54.012 54.840 -0.041 0.000 0.841 156 L CB 1.684 43.685 42.059 -0.097 0.000 1.225 156 L HN -0.063 nan 8.230 nan 0.000 0.414 157 A N 3.869 126.689 122.820 -0.001 0.000 2.328 157 A HA 0.751 5.646 4.320 0.959 0.000 0.284 157 A C -0.408 177.166 177.584 -0.015 0.000 1.160 157 A CA -0.349 51.698 52.037 0.017 0.000 0.818 157 A CB 0.946 19.957 19.000 0.018 0.000 1.087 157 A HN 0.417 nan 8.150 nan 0.000 0.504 158 V N 4.431 124.345 119.914 -0.001 0.000 2.482 158 V HA 0.264 4.959 4.120 0.959 0.000 0.295 158 V C -0.242 175.866 176.094 0.023 0.000 1.026 158 V CA -0.978 61.319 62.300 -0.004 0.000 0.856 158 V CB 1.390 33.211 31.823 -0.004 0.000 1.001 158 V HN 1.101 nan 8.190 nan 0.000 0.424 159 N N 3.114 121.826 118.700 0.021 0.000 2.418 159 N HA 0.205 5.520 4.740 0.959 0.000 0.283 159 N C 0.720 176.261 175.510 0.051 0.000 1.267 159 N CA -0.493 52.576 53.050 0.031 0.000 0.975 159 N CB 0.589 39.084 38.487 0.012 0.000 1.167 159 N HN 0.551 nan 8.380 nan 0.000 0.581 160 E N -1.645 118.582 120.200 0.044 0.000 2.338 160 E HA -0.144 4.781 4.350 0.959 0.000 0.197 160 E C -0.094 176.537 176.600 0.053 0.000 1.007 160 E CA 0.742 57.170 56.400 0.047 0.000 0.849 160 E CB -0.026 29.695 29.700 0.034 0.000 0.774 160 E HN 0.526 nan 8.360 nan 0.000 0.506 161 D N -0.536 119.901 120.400 0.061 0.000 2.340 161 D HA 0.039 5.255 4.640 0.959 0.000 0.220 161 D C 0.082 176.483 176.300 0.167 0.000 1.039 161 D CA 0.074 54.125 54.000 0.084 0.000 0.866 161 D CB 0.203 41.045 40.800 0.070 0.000 0.913 161 D HN -0.169 nan 8.370 nan 0.000 0.523 162 S N -0.088 115.711 115.700 0.165 0.000 3.490 162 S HA -0.217 4.828 4.470 0.959 0.000 0.301 162 S C 0.013 174.683 174.600 0.117 0.000 1.233 162 S CA 0.520 58.859 58.200 0.232 0.000 0.914 162 S CB -1.302 62.159 63.200 0.435 0.000 1.047 162 S HN 0.493 nan 8.310 nan 0.000 0.602 163 E N 0.192 120.434 120.200 0.070 0.000 2.313 163 E HA 0.558 5.483 4.350 0.959 0.000 0.276 163 E C -0.049 176.494 176.600 -0.096 0.000 1.031 163 E CA -0.203 56.177 56.400 -0.032 0.000 0.857 163 E CB 1.047 30.751 29.700 0.007 0.000 1.040 163 E HN 0.414 nan 8.360 nan 0.000 0.408 164 L N 2.486 123.607 121.223 -0.170 0.000 2.362 164 L HA 0.511 5.426 4.340 0.959 0.000 0.271 164 L C -1.267 175.528 176.870 -0.124 0.000 1.002 164 L CA -0.608 54.139 54.840 -0.155 0.000 0.818 164 L CB 1.157 43.081 42.059 -0.226 0.000 1.298 164 L HN 0.407 nan 8.230 nan 0.000 0.420 165 K N 5.173 125.518 120.400 -0.091 0.000 2.443 165 K HA 0.523 5.419 4.320 0.959 0.000 0.252 165 K C -1.189 175.368 176.600 -0.072 0.000 0.933 165 K CA -0.567 55.676 56.287 -0.073 0.000 0.792 165 K CB 2.396 34.868 32.500 -0.047 0.000 1.185 165 K HN 0.504 nan 8.250 nan 0.000 0.425 166 I N 5.261 125.787 120.570 -0.075 0.000 2.496 166 I HA 0.127 4.873 4.170 0.959 0.000 0.285 166 I C -0.178 175.931 176.117 -0.013 0.000 1.080 166 I CA -0.347 60.919 61.300 -0.057 0.000 1.404 166 I CB 0.098 38.057 38.000 -0.067 0.000 1.403 166 I HN 0.396 nan 8.210 nan 0.000 0.539 167 L N 3.731 124.963 121.223 0.016 0.000 2.251 167 L HA 0.778 5.693 4.340 0.959 0.000 0.244 167 L C -1.092 175.831 176.870 0.089 0.000 1.095 167 L CA -0.748 54.080 54.840 -0.020 0.000 0.910 167 L CB 1.076 43.036 42.059 -0.165 0.000 1.516 167 L HN 0.252 nan 8.230 nan 0.000 0.429 168 D N -0.826 119.543 120.400 -0.052 0.000 2.336 168 D HA 0.341 5.557 4.640 0.959 0.000 0.248 168 D C -0.111 176.151 176.300 -0.064 0.000 1.326 168 D CA -0.282 53.712 54.000 -0.011 0.000 0.973 168 D CB 0.745 41.441 40.800 -0.174 0.000 1.255 168 D HN 0.477 nan 8.370 nan 0.000 0.558 169 F N 1.664 121.604 119.950 -0.016 0.000 2.494 169 F HA 0.194 5.299 4.527 0.964 0.000 0.298 169 F C 1.577 177.345 175.800 -0.053 0.000 1.106 169 F CA 1.150 59.129 58.000 -0.034 0.000 1.452 169 F CB 0.448 39.431 39.000 -0.028 0.000 1.085 169 F HN 0.405 nan 8.300 nan 0.000 0.569 184 A N 2.857 124.950 122.820 -1.212 0.000 2.327 184 A HA 0.649 5.545 4.320 0.959 0.000 0.283 184 A C 1.234 178.563 177.584 -0.424 0.000 1.127 184 A CA 0.374 51.916 52.037 -0.824 0.000 0.810 184 A CB 1.033 19.415 19.000 -1.031 0.000 1.066 184 A HN 0.882 nan 8.150 nan 0.000 0.492 185 T N 1.003 115.459 114.554 -0.163 0.000 2.833 185 T HA -0.170 4.756 4.350 0.959 0.000 0.269 185 T C 2.041 176.781 174.700 0.068 0.000 1.054 185 T CA 1.924 64.040 62.100 0.026 0.000 1.135 185 T CB -0.294 68.582 68.868 0.012 0.000 0.869 185 T HN 0.825 nan 8.240 nan 0.000 0.466 186 R N -0.066 120.398 120.500 -0.060 0.000 2.120 186 R HA -0.112 4.803 4.340 0.959 0.000 0.234 186 R C 1.779 178.153 176.300 0.124 0.000 1.123 186 R CA 1.383 57.461 56.100 -0.038 0.000 0.975 186 R CB -0.639 29.613 30.300 -0.081 0.000 0.866 186 R HN 0.365 nan 8.270 nan 0.000 0.446 187 W N 0.459 121.734 121.300 -0.043 0.000 2.421 187 W HA -0.062 5.174 4.660 0.959 0.000 0.270 187 W C 0.863 177.176 176.519 -0.345 0.000 1.233 187 W CA 0.370 57.574 57.345 -0.234 0.000 1.226 187 W CB -0.601 28.584 29.460 -0.459 0.000 1.121 187 W HN 0.187 nan 8.180 nan 0.000 0.579 188 Y N -1.055 119.459 120.300 0.357 0.000 2.481 188 Y HA 0.267 5.393 4.550 0.960 0.000 0.247 188 Y C 1.303 177.405 175.900 0.336 0.000 1.151 188 Y CA -0.413 57.875 58.100 0.313 0.000 1.238 188 Y CB -0.078 38.494 38.460 0.186 0.000 1.179 188 Y HN -0.459 nan 8.280 nan 0.000 0.524 189 R N 1.598 122.278 120.500 0.300 0.000 2.390 189 R HA 0.500 5.415 4.340 0.959 0.000 0.291 189 R C 0.166 176.398 176.300 -0.113 0.000 1.070 189 R CA -0.273 55.886 56.100 0.099 0.000 1.014 189 R CB 1.005 31.279 30.300 -0.043 0.000 1.007 189 R HN 0.173 nan 8.270 nan 0.000 0.466 190 A N 5.469 128.100 122.820 -0.315 0.000 2.462 190 A HA 0.168 5.063 4.320 0.959 0.000 0.243 190 A C -1.196 175.925 177.584 -0.771 0.000 1.076 190 A CA -1.060 50.422 52.037 -0.926 0.000 0.773 190 A CB 0.061 18.751 19.000 -0.517 0.000 1.010 190 A HN 0.498 nan 8.150 nan 0.000 0.493 191 P HA -0.232 nan 4.420 nan 0.000 0.218 191 P C 1.010 178.101 177.300 -0.349 0.000 1.148 191 P CA 1.625 64.370 63.100 -0.592 0.000 0.822 191 P CB 0.048 31.370 31.700 -0.629 0.000 0.784 192 E N 0.389 120.338 120.200 -0.417 0.000 2.265 192 E HA -0.128 4.797 4.350 0.959 0.000 0.196 192 E C 2.076 178.672 176.600 -0.006 0.000 0.996 192 E CA 0.885 57.117 56.400 -0.281 0.000 0.832 192 E CB -1.075 28.161 29.700 -0.775 0.000 0.756 192 E HN 0.337 nan 8.360 nan 0.000 0.491 193 I N 0.501 120.989 120.570 -0.136 0.000 2.333 193 I HA -0.170 4.576 4.170 0.959 0.000 0.246 193 I C 2.550 178.642 176.117 -0.043 0.000 1.106 193 I CA 0.571 61.823 61.300 -0.080 0.000 1.411 193 I CB -0.301 37.584 38.000 -0.191 0.000 1.082 193 I HN -0.008 nan 8.210 nan 0.000 0.420 194 M N 0.450 119.974 119.600 -0.126 0.000 2.106 194 M HA -0.214 4.841 4.480 0.959 0.000 0.259 194 M C 2.109 178.426 176.300 0.028 0.000 1.068 194 M CA 1.817 57.058 55.300 -0.097 0.000 1.100 194 M CB -1.072 31.434 32.600 -0.156 0.000 1.351 194 M HN 0.261 nan 8.290 nan 0.000 0.404 195 L N 0.183 121.448 121.223 0.070 0.000 2.645 195 L HA -0.008 4.907 4.340 0.959 0.000 0.234 195 L C 0.578 177.541 176.870 0.156 0.000 1.165 195 L CA -0.128 54.796 54.840 0.140 0.000 0.944 195 L CB -0.675 41.565 42.059 0.302 0.000 1.149 195 L HN 0.440 nan 8.230 nan 0.000 0.446 196 N N -0.312 118.472 118.700 0.141 0.000 2.681 196 N HA -0.275 5.040 4.740 0.959 0.000 0.250 196 N C -0.051 175.549 175.510 0.151 0.000 1.133 196 N CA 0.306 53.427 53.050 0.119 0.000 0.732 196 N CB -0.871 37.643 38.487 0.044 0.000 1.107 196 N HN 0.334 nan 8.380 nan 0.000 0.559 197 W N -0.478 120.829 121.300 0.011 0.000 2.391 197 W HA -0.013 5.222 4.660 0.958 0.000 0.339 197 W C 1.961 178.477 176.519 -0.006 0.000 1.252 197 W CA 1.311 58.661 57.345 0.007 0.000 1.304 197 W CB -0.118 29.380 29.460 0.063 0.000 1.179 197 W HN 0.331 nan 8.180 nan 0.000 0.567 198 M N 4.350 123.925 119.600 -0.041 0.000 2.236 198 M HA -0.047 5.008 4.480 0.959 0.000 0.266 198 M C 0.215 176.350 176.300 -0.276 0.000 1.070 198 M CA 1.628 56.795 55.300 -0.222 0.000 1.137 198 M CB -1.137 31.176 32.600 -0.479 0.000 1.378 198 M HN 0.505 nan 8.290 nan 0.000 0.426 199 H N -1.689 117.420 119.070 0.065 0.000 2.595 199 H HA 0.695 5.826 4.556 0.958 0.000 0.346 199 H C -1.242 174.075 175.328 -0.019 0.000 1.181 199 H CA -0.564 55.407 56.048 -0.128 0.000 1.242 199 H CB 0.929 30.686 29.762 -0.008 0.000 1.652 199 H HN 0.627 nan 8.280 nan 0.000 0.548 200 Y N -1.513 118.906 120.300 0.198 0.000 2.573 200 Y HA 0.230 5.353 4.550 0.956 0.000 0.328 200 Y C -1.059 174.842 175.900 0.001 0.000 1.170 200 Y CA -1.411 56.703 58.100 0.023 0.000 1.078 200 Y CB 0.740 39.181 38.460 -0.032 0.000 1.341 200 Y HN 0.775 nan 8.280 nan 0.000 0.459 201 N N 0.933 119.726 118.700 0.155 0.000 2.476 201 N HA 0.160 5.476 4.740 0.959 0.000 0.287 201 N C 0.072 175.616 175.510 0.055 0.000 1.262 201 N CA -0.549 52.546 53.050 0.075 0.000 0.980 201 N CB 1.101 39.591 38.487 0.005 0.000 1.163 201 N HN 0.969 nan 8.380 nan 0.000 0.592 202 Q N -0.668 119.078 119.800 -0.090 0.000 2.248 202 Q HA -0.154 4.762 4.340 0.959 0.000 0.208 202 Q C 1.714 177.606 176.000 -0.179 0.000 0.984 202 Q CA 2.369 57.971 55.803 -0.335 0.000 0.875 202 Q CB -0.392 27.945 28.738 -0.668 0.000 0.910 202 Q HN 0.849 nan 8.270 nan 0.000 0.433 203 T N -2.030 112.499 114.554 -0.041 0.000 3.163 203 T HA -0.027 4.898 4.350 0.959 0.000 0.260 203 T C 1.798 176.556 174.700 0.096 0.000 1.156 203 T CA 0.714 62.850 62.100 0.060 0.000 1.072 203 T CB -0.498 68.409 68.868 0.064 0.000 0.937 203 T HN 0.253 nan 8.240 nan 0.000 0.528 204 V N -0.092 119.850 119.914 0.047 0.000 2.392 204 V HA -0.160 4.535 4.120 0.959 0.000 0.249 204 V C 2.110 178.284 176.094 0.133 0.000 1.059 204 V CA 1.999 64.314 62.300 0.027 0.000 1.051 204 V CB -0.792 30.952 31.823 -0.132 0.000 0.658 204 V HN 0.283 nan 8.190 nan 0.000 0.455 205 D N 0.381 120.877 120.400 0.160 0.000 2.183 205 D HA -0.003 5.212 4.640 0.959 0.000 0.203 205 D C 2.232 178.635 176.300 0.172 0.000 0.969 205 D CA 1.193 55.306 54.000 0.189 0.000 0.842 205 D CB -0.092 40.886 40.800 0.298 0.000 0.957 205 D HN 0.408 nan 8.370 nan 0.000 0.484 206 I N 0.533 121.222 120.570 0.198 0.000 2.226 206 I HA -0.240 4.505 4.170 0.959 0.000 0.245 206 I C 2.417 178.633 176.117 0.166 0.000 1.100 206 I CA 0.806 62.197 61.300 0.150 0.000 1.374 206 I CB -1.098 36.989 38.000 0.144 0.000 1.057 206 I HN 0.287 nan 8.210 nan 0.000 0.413 207 W N 2.305 123.637 121.300 0.053 0.000 2.318 207 W HA -0.286 4.948 4.660 0.957 0.000 0.313 207 W C 2.623 179.205 176.519 0.105 0.000 1.221 207 W CA 2.239 59.627 57.345 0.071 0.000 1.266 207 W CB -0.335 29.150 29.460 0.041 0.000 1.150 207 W HN 0.136 nan 8.180 nan 0.000 0.496 208 S N 0.744 116.646 115.700 0.336 0.000 2.359 208 S HA -0.212 4.833 4.470 0.959 0.000 0.224 208 S C 1.839 176.504 174.600 0.109 0.000 1.035 208 S CA 1.885 60.239 58.200 0.258 0.000 1.018 208 S CB -0.956 62.364 63.200 0.201 0.000 0.876 208 S HN 0.149 nan 8.310 nan 0.000 0.448 209 V N 1.980 121.918 119.914 0.041 0.000 2.332 209 V HA -0.191 4.505 4.120 0.959 0.000 0.248 209 V C 2.689 178.759 176.094 -0.040 0.000 1.055 209 V CA 1.946 64.238 62.300 -0.013 0.000 1.038 209 V CB -1.720 30.090 31.823 -0.021 0.000 0.651 209 V HN 0.595 nan 8.190 nan 0.000 0.450 210 G N -0.867 107.880 108.800 -0.089 0.000 2.529 210 G HA2 -0.334 4.201 3.960 0.959 0.000 0.219 210 G HA3 -0.334 4.201 3.960 0.959 0.000 0.219 210 G C 1.747 176.526 174.900 -0.202 0.000 1.177 210 G CA 1.552 46.538 45.100 -0.189 0.000 0.773 210 G HN 0.545 nan 8.290 nan 0.000 0.573 211 C N 0.188 119.387 119.300 -0.168 0.000 2.429 211 C HA 0.028 5.063 4.460 0.959 0.000 0.277 211 C C 2.871 177.917 174.990 0.092 0.000 1.262 211 C CA 0.611 59.603 59.018 -0.044 0.000 1.733 211 C CB -1.057 26.763 27.740 0.134 0.000 2.010 211 C HN 0.483 nan 8.230 nan 0.000 0.483 212 I N 0.379 121.037 120.570 0.146 0.000 2.142 212 I HA -0.288 4.458 4.170 0.959 0.000 0.240 212 I C 2.683 178.806 176.117 0.011 0.000 1.078 212 I CA 1.828 63.187 61.300 0.099 0.000 1.343 212 I CB -0.475 37.522 38.000 -0.005 0.000 1.046 212 I HN 0.367 nan 8.210 nan 0.000 0.405 213 M N 0.751 120.329 119.600 -0.036 0.000 2.080 213 M HA -0.248 4.807 4.480 0.959 0.000 0.260 213 M C 2.457 178.687 176.300 -0.117 0.000 1.068 213 M CA 2.261 57.522 55.300 -0.064 0.000 1.109 213 M CB -0.181 32.373 32.600 -0.075 0.000 1.342 213 M HN 0.281 nan 8.290 nan 0.000 0.405 214 A N 0.307 123.021 122.820 -0.177 0.000 1.884 214 A HA -0.308 4.588 4.320 0.959 0.000 0.219 214 A C 1.958 179.511 177.584 -0.051 0.000 1.197 214 A CA 2.385 54.310 52.037 -0.188 0.000 0.637 214 A CB -1.195 17.704 19.000 -0.169 0.000 0.827 214 A HN 0.748 nan 8.150 nan 0.000 0.450 215 E N -0.332 119.852 120.200 -0.027 0.000 2.077 215 E HA -0.168 4.757 4.350 0.959 0.000 0.193 215 E C 1.945 178.549 176.600 0.007 0.000 0.989 215 E CA 1.218 57.622 56.400 0.006 0.000 0.800 215 E CB -0.229 29.517 29.700 0.077 0.000 0.746 215 E HN 0.649 nan 8.360 nan 0.000 0.452 216 L N 0.371 121.592 121.223 -0.004 0.000 2.141 216 L HA -0.166 4.749 4.340 0.959 0.000 0.209 216 L C 2.416 179.286 176.870 -0.001 0.000 1.094 216 L CA 0.681 55.514 54.840 -0.011 0.000 0.763 216 L CB -0.261 41.779 42.059 -0.033 0.000 0.908 216 L HN 0.241 nan 8.230 nan 0.000 0.437 217 L N -0.811 120.406 121.223 -0.009 0.000 2.209 217 L HA -0.074 4.842 4.340 0.959 0.000 0.207 217 L C 2.502 179.390 176.870 0.030 0.000 1.094 217 L CA 1.468 56.311 54.840 0.005 0.000 0.790 217 L CB -0.469 41.564 42.059 -0.042 0.000 0.932 217 L HN 0.388 nan 8.230 nan 0.000 0.447 218 T N -5.058 109.515 114.554 0.033 0.000 2.990 218 T HA 0.228 5.153 4.350 0.959 0.000 0.250 218 T C 1.533 176.236 174.700 0.004 0.000 1.041 218 T CA 0.467 62.586 62.100 0.031 0.000 1.010 218 T CB 0.666 69.555 68.868 0.035 0.000 1.003 218 T HN 0.336 nan 8.240 nan 0.000 0.499 219 G N 1.840 110.643 108.800 0.004 0.000 2.166 219 G HA2 -0.276 4.260 3.960 0.959 0.000 0.260 219 G HA3 -0.276 4.260 3.960 0.959 0.000 0.260 219 G C 0.046 174.935 174.900 -0.018 0.000 0.986 219 G CA 0.259 45.359 45.100 0.000 0.000 0.683 219 G HN 0.736 nan 8.290 nan 0.000 0.527 220 R N -0.318 120.157 120.500 -0.041 0.000 2.686 220 R HA 0.527 5.442 4.340 0.959 0.000 0.283 220 R C -0.199 176.029 176.300 -0.120 0.000 0.978 220 R CA -0.600 55.448 56.100 -0.087 0.000 0.897 220 R CB 1.208 31.435 30.300 -0.121 0.000 1.192 220 R HN 0.108 nan 8.270 nan 0.000 0.457 221 T N 3.361 117.811 114.554 -0.173 0.000 2.831 221 T HA -0.048 4.877 4.350 0.959 0.000 0.291 221 T C 1.341 175.826 174.700 -0.358 0.000 0.981 221 T CA -0.048 61.890 62.100 -0.269 0.000 1.174 221 T CB 0.383 68.946 68.868 -0.509 0.000 0.929 221 T HN 0.349 nan 8.240 nan 0.000 0.532 222 L N 3.499 124.486 121.223 -0.392 0.000 2.017 222 L HA 0.187 5.102 4.340 0.959 0.000 0.208 222 L C 0.482 176.886 176.870 -0.778 0.000 1.073 222 L CA 1.717 56.178 54.840 -0.630 0.000 0.745 222 L CB -0.238 41.348 42.059 -0.788 0.000 0.894 222 L HN 0.708 nan 8.230 nan 0.000 0.432 223 F N 0.870 120.662 119.950 -0.263 0.000 2.622 223 F HA 0.355 5.457 4.527 0.958 0.000 0.338 223 F C -2.027 173.518 175.800 -0.425 0.000 1.334 223 F CA -1.607 56.257 58.000 -0.226 0.000 1.179 223 F CB 0.651 39.620 39.000 -0.052 0.000 1.471 223 F HN 0.002 nan 8.300 nan 0.000 0.576 224 P HA 0.106 nan 4.420 nan 0.000 0.230 224 P C 0.612 177.661 177.300 -0.419 0.000 1.791 224 P CA 0.252 62.664 63.100 -1.147 0.000 1.020 224 P CB 0.178 31.244 31.700 -1.058 0.000 1.977 225 G N 1.318 110.108 108.800 -0.018 0.000 2.491 225 G HA2 0.174 4.709 3.960 0.959 0.000 0.238 225 G HA3 0.174 4.709 3.960 0.959 0.000 0.238 225 G C 1.156 176.255 174.900 0.332 0.000 1.277 225 G CA -0.065 45.146 45.100 0.185 0.000 0.851 225 G HN 0.345 nan 8.290 nan 0.000 0.573 226 T N -1.944 112.737 114.554 0.211 0.000 3.051 226 T HA 0.204 5.129 4.350 0.959 0.000 0.255 226 T C 0.488 175.297 174.700 0.181 0.000 1.085 226 T CA 0.947 63.169 62.100 0.204 0.000 1.109 226 T CB -0.125 68.820 68.868 0.129 0.000 0.921 226 T HN 0.737 nan 8.240 nan 0.000 0.488 227 D N -1.643 118.867 120.400 0.183 0.000 2.838 227 D HA 0.242 5.457 4.640 0.959 0.000 0.334 227 D C 0.432 176.892 176.300 0.267 0.000 1.315 227 D CA -0.943 53.182 54.000 0.208 0.000 0.917 227 D CB 0.110 40.974 40.800 0.106 0.000 1.435 227 D HN 0.031 nan 8.370 nan 0.000 0.517 228 H N -0.824 118.258 119.070 0.020 0.000 2.462 228 H HA 0.024 5.155 4.556 0.959 0.000 0.292 228 H C 1.230 176.551 175.328 -0.013 0.000 1.049 228 H CA 0.507 56.556 56.048 0.001 0.000 1.334 228 H CB 0.311 30.060 29.762 -0.021 0.000 1.404 228 H HN 0.234 nan 8.280 nan 0.000 0.544 229 I N 0.815 121.451 120.570 0.111 0.000 2.277 229 I HA -0.179 4.567 4.170 0.959 0.000 0.243 229 I C 2.127 178.288 176.117 0.073 0.000 1.094 229 I CA 0.976 62.307 61.300 0.052 0.000 1.393 229 I CB -0.809 37.204 38.000 0.023 0.000 1.078 229 I HN 0.187 nan 8.210 nan 0.000 0.417 230 D N 0.657 121.104 120.400 0.080 0.000 2.149 230 D HA -0.267 4.948 4.640 0.959 0.000 0.198 230 D C 2.135 178.473 176.300 0.063 0.000 0.990 230 D CA 1.367 55.411 54.000 0.075 0.000 0.839 230 D CB 0.148 41.001 40.800 0.087 0.000 0.948 230 D HN 0.181 nan 8.370 nan 0.000 0.460 231 Q N -0.179 119.659 119.800 0.064 0.000 2.046 231 Q HA 0.002 4.918 4.340 0.959 0.000 0.200 231 Q C 2.237 178.207 176.000 -0.051 0.000 0.975 231 Q CA 1.114 56.934 55.803 0.028 0.000 0.836 231 Q CB -0.382 28.364 28.738 0.014 0.000 0.896 231 Q HN 0.364 nan 8.270 nan 0.000 0.428 232 L N 0.390 121.593 121.223 -0.034 0.000 2.083 232 L HA -0.190 4.725 4.340 0.959 0.000 0.209 232 L C 2.517 179.376 176.870 -0.018 0.000 1.083 232 L CA 1.648 56.461 54.840 -0.045 0.000 0.752 232 L CB -0.584 41.492 42.059 0.028 0.000 0.899 232 L HN 0.333 nan 8.230 nan 0.000 0.433 233 K N 0.885 121.303 120.400 0.029 0.000 2.009 233 K HA -0.209 4.686 4.320 0.959 0.000 0.210 233 K C 2.134 178.747 176.600 0.021 0.000 1.049 233 K CA 1.495 57.806 56.287 0.040 0.000 0.929 233 K CB -0.136 32.397 32.500 0.055 0.000 0.714 233 K HN 0.230 nan 8.250 nan 0.000 0.440 234 L N 0.778 122.013 121.223 0.020 0.000 2.083 234 L HA -0.171 4.744 4.340 0.959 0.000 0.209 234 L C 2.478 179.361 176.870 0.023 0.000 1.083 234 L CA 0.992 55.878 54.840 0.077 0.000 0.752 234 L CB -0.357 41.795 42.059 0.154 0.000 0.899 234 L HN 0.266 nan 8.230 nan 0.000 0.433 235 I N -0.300 120.090 120.570 -0.299 0.000 2.202 235 I HA -0.298 4.447 4.170 0.959 0.000 0.242 235 I C 2.380 178.442 176.117 -0.092 0.000 1.091 235 I CA 1.299 62.259 61.300 -0.567 0.000 1.368 235 I CB -0.198 37.466 38.000 -0.560 0.000 1.058 235 I HN 0.198 nan 8.210 nan 0.000 0.410 236 L N 0.198 121.400 121.223 -0.034 0.000 2.201 236 L HA -0.170 4.745 4.340 0.959 0.000 0.212 236 L C 2.690 179.599 176.870 0.064 0.000 1.105 236 L CA 0.954 55.814 54.840 0.033 0.000 0.775 236 L CB -0.577 41.497 42.059 0.026 0.000 0.913 236 L HN 0.252 nan 8.230 nan 0.000 0.440 237 R N 0.344 120.882 120.500 0.063 0.000 2.096 237 R HA -0.209 4.706 4.340 0.959 0.000 0.235 237 R C 2.238 178.592 176.300 0.091 0.000 1.127 237 R CA 1.474 57.615 56.100 0.068 0.000 0.968 237 R CB -0.046 30.291 30.300 0.063 0.000 0.861 237 R HN 0.234 nan 8.270 nan 0.000 0.440 238 L N -0.103 121.211 121.223 0.152 0.000 2.130 238 L HA -0.021 4.894 4.340 0.959 0.000 0.200 238 L C 2.007 179.029 176.870 0.255 0.000 1.075 238 L CA 1.168 56.102 54.840 0.155 0.000 0.768 238 L CB 0.049 42.222 42.059 0.189 0.000 0.933 238 L HN 0.105 nan 8.230 nan 0.000 0.451 239 V N -1.813 118.276 119.914 0.292 0.000 3.406 239 V HA 0.474 5.169 4.120 0.959 0.000 0.263 239 V C 1.008 177.223 176.094 0.202 0.000 1.172 239 V CA 0.210 62.708 62.300 0.329 0.000 1.140 239 V CB -1.486 30.562 31.823 0.374 0.000 0.784 239 V HN 0.649 nan 8.190 nan 0.000 0.467 240 G N 1.051 109.939 108.800 0.146 0.000 2.733 240 G HA2 -0.071 4.465 3.960 0.959 0.000 0.686 240 G HA3 -0.071 4.465 3.960 0.959 0.000 0.686 240 G C -0.187 174.756 174.900 0.073 0.000 1.373 240 G CA -0.177 44.980 45.100 0.095 0.000 0.838 240 G HN 1.532 nan 8.290 nan 0.000 0.588 241 T N 0.306 114.888 114.554 0.047 0.000 2.926 241 T HA 0.556 5.481 4.350 0.959 0.000 0.307 241 T C -1.702 173.022 174.700 0.039 0.000 1.059 241 T CA -0.549 61.571 62.100 0.032 0.000 1.122 241 T CB 1.054 69.926 68.868 0.007 0.000 0.972 241 T HN 0.566 nan 8.240 nan 0.000 0.545 242 P HA 0.230 nan 4.420 nan 0.000 0.264 242 P C 0.705 178.030 177.300 0.041 0.000 1.179 242 P CA 0.097 63.227 63.100 0.049 0.000 0.763 242 P CB 0.032 31.771 31.700 0.064 0.000 0.806 243 G N 1.358 110.183 108.800 0.043 0.000 2.616 243 G HA2 0.337 4.873 3.960 0.959 0.000 0.268 243 G HA3 0.337 4.873 3.960 0.959 0.000 0.268 243 G C 1.057 175.979 174.900 0.037 0.000 1.213 243 G CA -0.018 45.104 45.100 0.036 0.000 0.926 243 G HN 0.499 nan 8.290 nan 0.000 0.523 244 A N -1.007 121.832 122.820 0.030 0.000 2.067 244 A HA 0.006 4.902 4.320 0.959 0.000 0.219 244 A C 2.011 179.616 177.584 0.035 0.000 1.158 244 A CA 1.918 53.973 52.037 0.030 0.000 0.661 244 A CB -0.368 18.646 19.000 0.022 0.000 0.801 244 A HN 0.790 nan 8.150 nan 0.000 0.452 245 E N -0.657 119.565 120.200 0.036 0.000 2.107 245 E HA -0.142 4.783 4.350 0.959 0.000 0.191 245 E C 1.771 178.403 176.600 0.053 0.000 0.982 245 E CA 1.103 57.527 56.400 0.040 0.000 0.809 245 E CB -0.147 29.574 29.700 0.035 0.000 0.756 245 E HN 0.423 nan 8.360 nan 0.000 0.459 246 L N 0.480 121.738 121.223 0.058 0.000 2.162 246 L HA -0.029 4.886 4.340 0.959 0.000 0.205 246 L C 2.012 178.943 176.870 0.102 0.000 1.086 246 L CA 1.014 55.901 54.840 0.078 0.000 0.778 246 L CB -0.415 41.685 42.059 0.069 0.000 0.928 246 L HN 0.249 nan 8.230 nan 0.000 0.446 247 L N 0.094 121.365 121.223 0.080 0.000 2.081 247 L HA -0.250 4.666 4.340 0.959 0.000 0.212 247 L C 2.452 179.364 176.870 0.072 0.000 1.080 247 L CA 1.718 56.603 54.840 0.076 0.000 0.754 247 L CB -1.096 40.993 42.059 0.049 0.000 0.893 247 L HN 0.399 nan 8.230 nan 0.000 0.433 248 K N -0.417 120.020 120.400 0.063 0.000 2.281 248 K HA -0.179 4.716 4.320 0.959 0.000 0.203 248 K C 1.704 178.346 176.600 0.070 0.000 1.046 248 K CA 0.973 57.293 56.287 0.054 0.000 0.938 248 K CB 0.019 32.548 32.500 0.047 0.000 0.737 248 K HN 0.389 nan 8.250 nan 0.000 0.458 249 K N 0.413 120.877 120.400 0.108 0.000 2.393 249 K HA 0.088 4.983 4.320 0.959 0.000 0.193 249 K C 0.146 176.867 176.600 0.202 0.000 1.026 249 K CA 0.108 56.488 56.287 0.156 0.000 1.064 249 K CB 0.405 33.017 32.500 0.187 0.000 0.833 249 K HN 0.006 nan 8.250 nan 0.000 0.521 250 I N 2.370 123.022 120.570 0.137 0.000 2.347 250 I HA -0.042 4.703 4.170 0.959 0.000 0.294 250 I C 1.651 177.699 176.117 -0.114 0.000 1.090 250 I CA 0.310 61.607 61.300 -0.004 0.000 1.314 250 I CB 0.392 38.393 38.000 0.002 0.000 1.423 250 I HN 0.037 nan 8.210 nan 0.000 0.503 251 S N 3.772 119.337 115.700 -0.225 0.000 2.436 251 S HA -0.057 4.988 4.470 0.959 0.000 0.228 251 S C 1.090 175.571 174.600 -0.199 0.000 1.014 251 S CA 0.299 58.392 58.200 -0.179 0.000 0.950 251 S CB 0.024 63.123 63.200 -0.169 0.000 0.784 251 S HN 0.644 nan 8.310 nan 0.000 0.504 252 S N 1.111 116.636 115.700 -0.291 0.000 2.448 252 S HA 0.231 5.276 4.470 0.959 0.000 0.279 252 S C 0.858 175.377 174.600 -0.135 0.000 1.195 252 S CA -0.546 57.521 58.200 -0.222 0.000 1.051 252 S CB 0.520 63.553 63.200 -0.278 0.000 0.948 252 S HN 0.515 nan 8.310 nan 0.000 0.493 253 E N 3.076 123.222 120.200 -0.091 0.000 2.085 253 E HA -0.163 4.763 4.350 0.959 0.000 0.194 253 E C 2.165 178.743 176.600 -0.037 0.000 0.994 253 E CA 1.713 58.081 56.400 -0.053 0.000 0.801 253 E CB -0.130 29.545 29.700 -0.041 0.000 0.743 253 E HN 0.931 nan 8.360 nan 0.000 0.453 254 S N 1.018 116.691 115.700 -0.045 0.000 2.368 254 S HA -0.073 4.972 4.470 0.959 0.000 0.224 254 S C 2.287 176.888 174.600 0.002 0.000 1.029 254 S CA 0.836 59.023 58.200 -0.022 0.000 0.988 254 S CB -0.218 62.961 63.200 -0.036 0.000 0.838 254 S HN 0.289 nan 8.310 nan 0.000 0.462 255 A N 2.336 125.133 122.820 -0.039 0.000 1.902 255 A HA -0.025 4.870 4.320 0.959 0.000 0.217 255 A C 2.332 179.955 177.584 0.066 0.000 1.181 255 A CA 1.500 53.538 52.037 0.001 0.000 0.623 255 A CB -0.775 18.165 19.000 -0.100 0.000 0.818 255 A HN 0.546 nan 8.150 nan 0.000 0.443 256 R N -0.078 120.425 120.500 0.005 0.000 2.083 256 R HA -0.184 4.732 4.340 0.959 0.000 0.237 256 R C 2.312 178.635 176.300 0.039 0.000 1.137 256 R CA 1.731 57.843 56.100 0.019 0.000 0.951 256 R CB -0.402 29.891 30.300 -0.012 0.000 0.851 256 R HN 0.712 nan 8.270 nan 0.000 0.434 257 N N -0.219 118.505 118.700 0.040 0.000 2.069 257 N HA -0.264 5.051 4.740 0.959 0.000 0.191 257 N C 1.818 177.367 175.510 0.065 0.000 1.031 257 N CA 1.753 54.828 53.050 0.042 0.000 0.852 257 N CB -0.292 38.219 38.487 0.040 0.000 1.018 257 N HN 0.301 nan 8.380 nan 0.000 0.423 258 Y N 1.668 121.964 120.300 -0.008 0.000 2.165 258 Y HA -0.176 4.949 4.550 0.959 0.000 0.286 258 Y C 2.348 178.253 175.900 0.009 0.000 1.155 258 Y CA 1.436 59.536 58.100 0.000 0.000 1.164 258 Y CB -0.304 38.156 38.460 0.001 0.000 0.978 258 Y HN 0.061 nan 8.280 nan 0.000 0.513 259 I N 0.539 121.107 120.570 -0.003 0.000 2.179 259 I HA -0.321 4.424 4.170 0.959 0.000 0.242 259 I C 2.304 178.354 176.117 -0.112 0.000 1.088 259 I CA 1.605 62.862 61.300 -0.072 0.000 1.357 259 I CB -1.610 36.424 38.000 0.057 0.000 1.051 259 I HN 0.385 nan 8.210 nan 0.000 0.409 260 Q N 0.196 119.962 119.800 -0.057 0.000 2.291 260 Q HA -0.105 4.810 4.340 0.959 0.000 0.206 260 Q C 2.133 178.086 176.000 -0.078 0.000 0.976 260 Q CA 1.254 57.027 55.803 -0.049 0.000 0.875 260 Q CB -0.010 28.716 28.738 -0.020 0.000 0.927 260 Q HN 0.403 nan 8.270 nan 0.000 0.450 261 S N 0.181 115.806 115.700 -0.124 0.000 2.562 261 S HA 0.079 5.124 4.470 0.959 0.000 0.221 261 S C 0.553 175.049 174.600 -0.173 0.000 0.975 261 S CA 0.105 58.227 58.200 -0.130 0.000 0.918 261 S CB 0.119 63.248 63.200 -0.118 0.000 0.772 261 S HN 0.220 nan 8.310 nan 0.000 0.531 262 L N 1.534 122.623 121.223 -0.222 0.000 2.395 262 L HA 0.230 5.145 4.340 0.959 0.000 0.269 262 L C 0.876 177.683 176.870 -0.106 0.000 1.133 262 L CA -0.297 54.421 54.840 -0.203 0.000 0.812 262 L CB 0.506 42.427 42.059 -0.230 0.000 1.125 262 L HN -0.061 nan 8.230 nan 0.000 0.452 263 T N 3.074 117.582 114.554 -0.077 0.000 2.752 263 T HA 0.058 4.983 4.350 0.959 0.000 0.295 263 T C 0.213 174.892 174.700 -0.034 0.000 0.923 263 T CA -0.385 61.688 62.100 -0.044 0.000 1.112 263 T CB -0.023 68.827 68.868 -0.030 0.000 0.884 263 T HN 0.489 nan 8.240 nan 0.000 0.525 264 Q N 4.306 124.091 119.800 -0.025 0.000 2.368 264 Q HA 0.037 4.952 4.340 0.959 0.000 0.331 264 Q C -0.057 175.942 176.000 -0.001 0.000 1.086 264 Q CA 0.581 56.377 55.803 -0.011 0.000 1.031 264 Q CB 0.329 29.064 28.738 -0.004 0.000 1.125 264 Q HN 0.575 nan 8.270 nan 0.000 0.389 265 M N 4.555 124.160 119.600 0.008 0.000 2.383 265 M HA 0.458 5.514 4.480 0.959 0.000 0.325 265 M C -2.289 174.030 176.300 0.032 0.000 1.092 265 M CA -2.207 53.105 55.300 0.020 0.000 0.961 265 M CB 1.539 34.154 32.600 0.024 0.000 1.672 265 M HN 0.405 nan 8.290 nan 0.000 0.438 266 P HA 0.248 nan 4.420 nan 0.000 0.279 266 P C -0.835 176.506 177.300 0.070 0.000 1.252 266 P CA -0.541 62.586 63.100 0.045 0.000 0.811 266 P CB 1.116 32.839 31.700 0.038 0.000 1.035 267 K N 2.130 122.579 120.400 0.082 0.000 2.401 267 K HA 0.140 5.035 4.320 0.959 0.000 0.278 267 K C 0.325 177.006 176.600 0.135 0.000 1.018 267 K CA -0.042 56.320 56.287 0.125 0.000 0.981 267 K CB 0.087 32.652 32.500 0.108 0.000 0.933 267 K HN 0.444 nan 8.250 nan 0.000 0.477 268 M N 2.810 122.526 119.600 0.194 0.000 2.255 268 M HA 0.035 5.090 4.480 0.959 0.000 0.336 268 M C 0.496 176.959 176.300 0.272 0.000 1.135 268 M CA -0.376 55.031 55.300 0.179 0.000 1.145 268 M CB 0.622 33.291 32.600 0.114 0.000 1.473 268 M HN 0.546 nan 8.290 nan 0.000 0.462 269 N N 1.546 120.361 118.700 0.192 0.000 2.401 269 N HA 0.124 5.439 4.740 0.959 0.000 0.255 269 N C 0.159 175.862 175.510 0.322 0.000 1.110 269 N CA 0.287 53.462 53.050 0.208 0.000 0.949 269 N CB 0.269 38.821 38.487 0.108 0.000 1.110 269 N HN 0.544 nan 8.380 nan 0.000 0.490 270 F N 1.831 121.827 119.950 0.077 0.000 2.202 270 F HA -0.224 4.878 4.527 0.958 0.000 0.301 270 F C 2.245 178.151 175.800 0.178 0.000 1.082 270 F CA 0.705 58.807 58.000 0.171 0.000 1.313 270 F CB 0.140 39.289 39.000 0.248 0.000 1.024 270 F HN 0.620 nan 8.300 nan 0.000 0.495 271 A N 0.410 123.403 122.820 0.289 0.000 1.933 271 A HA -0.211 4.684 4.320 0.959 0.000 0.218 271 A C 1.722 179.365 177.584 0.097 0.000 1.175 271 A CA 1.773 53.913 52.037 0.170 0.000 0.628 271 A CB -0.613 18.452 19.000 0.108 0.000 0.814 271 A HN 0.308 nan 8.150 nan 0.000 0.444 272 N N -0.557 118.184 118.700 0.068 0.000 2.521 272 N HA 0.026 5.341 4.740 0.959 0.000 0.188 272 N C 1.143 176.608 175.510 -0.074 0.000 1.146 272 N CA 1.008 54.061 53.050 0.004 0.000 0.893 272 N CB 0.380 38.873 38.487 0.010 0.000 0.975 272 N HN 0.348 nan 8.380 nan 0.000 0.451 273 V N -1.046 118.781 119.914 -0.146 0.000 3.013 273 V HA 0.188 4.883 4.120 0.959 0.000 0.238 273 V C 0.157 175.935 176.094 -0.527 0.000 1.161 273 V CA 0.367 62.416 62.300 -0.418 0.000 1.170 273 V CB 0.011 31.397 31.823 -0.728 0.000 0.917 273 V HN -0.019 nan 8.190 nan 0.000 0.478 274 F N 1.406 121.302 119.950 -0.091 0.000 2.560 274 F HA 0.465 5.568 4.527 0.959 0.000 0.338 274 F C 0.375 176.147 175.800 -0.048 0.000 1.201 274 F CA -0.324 57.624 58.000 -0.086 0.000 1.291 274 F CB -0.470 38.477 39.000 -0.088 0.000 1.627 274 F HN -0.005 nan 8.300 nan 0.000 0.588 275 I N 1.750 122.338 120.570 0.029 0.000 2.664 275 I HA 0.135 4.880 4.170 0.959 0.000 0.284 275 I C 1.325 177.467 176.117 0.041 0.000 1.154 275 I CA 0.965 62.279 61.300 0.022 0.000 1.402 275 I CB -0.051 37.938 38.000 -0.018 0.000 1.395 275 I HN 0.772 nan 8.210 nan 0.000 0.545 276 G N 4.122 112.950 108.800 0.045 0.000 2.232 276 G HA2 -0.193 4.342 3.960 0.959 0.000 0.226 276 G HA3 -0.193 4.342 3.960 0.959 0.000 0.226 276 G C 0.408 175.337 174.900 0.048 0.000 0.996 276 G CA -0.137 44.987 45.100 0.040 0.000 0.626 276 G HN 0.948 nan 8.290 nan 0.000 0.509 277 A N 0.234 123.091 122.820 0.063 0.000 2.386 277 A HA 0.573 5.468 4.320 0.959 0.000 0.248 277 A C 0.695 178.298 177.584 0.033 0.000 1.082 277 A CA 0.506 52.571 52.037 0.046 0.000 0.789 277 A CB 0.220 19.241 19.000 0.035 0.000 1.025 277 A HN 0.990 nan 8.150 nan 0.000 0.490 278 N N 1.457 120.177 118.700 0.032 0.000 2.359 278 N HA 0.015 5.331 4.740 0.959 0.000 0.261 278 N C -1.820 173.686 175.510 -0.006 0.000 1.267 278 N CA -1.243 51.831 53.050 0.040 0.000 0.864 278 N CB 0.668 39.222 38.487 0.112 0.000 1.063 278 N HN 0.194 nan 8.380 nan 0.000 0.474 279 P HA -0.084 nan 4.420 nan 0.000 0.220 279 P C 1.374 178.663 177.300 -0.019 0.000 1.148 279 P CA 1.005 64.107 63.100 0.004 0.000 0.803 279 P CB 0.272 31.984 31.700 0.021 0.000 0.782 280 L N -1.412 119.811 121.223 0.000 0.000 2.156 280 L HA -0.063 4.852 4.340 0.959 0.000 0.208 280 L C 2.424 179.134 176.870 -0.266 0.000 1.095 280 L CA 1.165 56.025 54.840 0.032 0.000 0.770 280 L CB -1.015 41.151 42.059 0.179 0.000 0.914 280 L HN -0.036 nan 8.230 nan 0.000 0.439 281 A N 0.045 122.542 122.820 -0.538 0.000 1.877 281 A HA -0.154 4.741 4.320 0.959 0.000 0.216 281 A C 2.326 179.576 177.584 -0.556 0.000 1.186 281 A CA 1.709 53.164 52.037 -0.969 0.000 0.620 281 A CB -0.837 17.748 19.000 -0.693 0.000 0.822 281 A HN 0.160 nan 8.150 nan 0.000 0.443 282 V N 0.637 120.365 119.914 -0.311 0.000 2.324 282 V HA -0.310 4.385 4.120 0.959 0.000 0.250 282 V C 2.348 178.362 176.094 -0.134 0.000 1.060 282 V CA 2.657 64.855 62.300 -0.169 0.000 1.042 282 V CB -0.883 30.940 31.823 -0.001 0.000 0.650 282 V HN 0.764 nan 8.190 nan 0.000 0.450 283 D N -0.579 119.746 120.400 -0.126 0.000 2.117 283 D HA -0.167 5.048 4.640 0.959 0.000 0.198 283 D C 1.947 178.143 176.300 -0.173 0.000 0.982 283 D CA 1.028 54.984 54.000 -0.072 0.000 0.828 283 D CB -0.089 40.758 40.800 0.078 0.000 0.967 283 D HN 0.279 nan 8.370 nan 0.000 0.464 284 L N 0.249 121.225 121.223 -0.412 0.000 2.017 284 L HA -0.052 4.864 4.340 0.959 0.000 0.208 284 L C 2.104 178.775 176.870 -0.332 0.000 1.073 284 L CA 1.506 55.975 54.840 -0.617 0.000 0.745 284 L CB -0.637 40.903 42.059 -0.865 0.000 0.894 284 L HN 0.186 nan 8.230 nan 0.000 0.432 285 L N -0.575 120.470 121.223 -0.298 0.000 2.043 285 L HA -0.229 4.686 4.340 0.959 0.000 0.212 285 L C 2.615 179.466 176.870 -0.032 0.000 1.075 285 L CA 1.362 56.106 54.840 -0.159 0.000 0.752 285 L CB -0.764 41.158 42.059 -0.229 0.000 0.891 285 L HN 0.354 nan 8.230 nan 0.000 0.432 286 E N 0.344 120.425 120.200 -0.199 0.000 2.153 286 E HA -0.224 4.701 4.350 0.959 0.000 0.194 286 E C 2.057 178.506 176.600 -0.253 0.000 0.988 286 E CA 1.192 57.287 56.400 -0.508 0.000 0.811 286 E CB -0.036 29.352 29.700 -0.520 0.000 0.746 286 E HN 0.532 nan 8.360 nan 0.000 0.466 287 K N -0.382 119.927 120.400 -0.151 0.000 2.365 287 K HA 0.116 5.011 4.320 0.959 0.000 0.197 287 K C 2.060 178.644 176.600 -0.026 0.000 1.042 287 K CA 0.397 56.641 56.287 -0.071 0.000 0.987 287 K CB 0.169 32.644 32.500 -0.041 0.000 0.779 287 K HN 0.073 nan 8.250 nan 0.000 0.484 288 M N 0.139 119.713 119.600 -0.044 0.000 2.357 288 M HA 0.035 5.090 4.480 0.959 0.000 0.266 288 M C 0.888 177.197 176.300 0.016 0.000 1.095 288 M CA 0.988 56.282 55.300 -0.010 0.000 1.156 288 M CB 0.264 32.825 32.600 -0.064 0.000 1.365 288 M HN -0.020 nan 8.290 nan 0.000 0.447 289 L N 1.406 122.616 121.223 -0.021 0.000 3.035 289 L HA 0.237 5.153 4.340 0.959 0.000 0.232 289 L C -0.567 176.471 176.870 0.280 0.000 1.341 289 L CA -0.629 54.160 54.840 -0.085 0.000 1.177 289 L CB -0.353 41.635 42.059 -0.117 0.000 1.555 289 L HN -0.054 nan 8.230 nan 0.000 0.473 290 V N 0.528 120.616 119.914 0.291 0.000 2.509 290 V HA 0.058 4.753 4.120 0.959 0.000 0.284 290 V C 1.103 177.389 176.094 0.320 0.000 1.047 290 V CA -0.404 62.041 62.300 0.242 0.000 0.952 290 V CB 2.386 34.277 31.823 0.115 0.000 0.988 290 V HN 0.315 nan 8.190 nan 0.000 0.469 291 L N 2.563 123.915 121.223 0.215 0.000 2.027 291 L HA 0.053 4.968 4.340 0.959 0.000 0.206 291 L C 1.285 178.135 176.870 -0.033 0.000 1.074 291 L CA 1.523 56.408 54.840 0.074 0.000 0.745 291 L CB -0.312 41.778 42.059 0.051 0.000 0.898 291 L HN 0.797 nan 8.230 nan 0.000 0.433 292 D N -1.288 119.114 120.400 0.004 0.000 2.346 292 D HA -0.017 5.198 4.640 0.959 0.000 0.260 292 D C 1.310 177.599 176.300 -0.018 0.000 1.252 292 D CA 0.719 54.705 54.000 -0.024 0.000 0.895 292 D CB 1.151 41.960 40.800 0.014 0.000 1.097 292 D HN 0.311 nan 8.370 nan 0.000 0.489 293 S N 2.571 118.226 115.700 -0.076 0.000 2.461 293 S HA -0.121 4.924 4.470 0.959 0.000 0.228 293 S C 1.211 175.804 174.600 -0.011 0.000 1.005 293 S CA 0.273 58.445 58.200 -0.048 0.000 0.942 293 S CB 0.117 63.244 63.200 -0.122 0.000 0.776 293 S HN 0.374 nan 8.310 nan 0.000 0.514 294 D N 1.923 122.317 120.400 -0.010 0.000 2.218 294 D HA -0.010 5.205 4.640 0.959 0.000 0.204 294 D C 1.663 177.976 176.300 0.022 0.000 0.976 294 D CA 0.951 54.958 54.000 0.011 0.000 0.853 294 D CB -0.014 40.798 40.800 0.019 0.000 0.939 294 D HN 0.367 nan 8.370 nan 0.000 0.481 295 K N 0.085 120.501 120.400 0.026 0.000 2.361 295 K HA 0.115 5.010 4.320 0.959 0.000 0.194 295 K C 0.804 177.429 176.600 0.042 0.000 1.032 295 K CA -0.231 56.076 56.287 0.032 0.000 1.048 295 K CB 0.617 33.135 32.500 0.030 0.000 0.842 295 K HN 0.055 nan 8.250 nan 0.000 0.526 296 R N 1.395 121.928 120.500 0.055 0.000 2.623 296 R HA 0.100 5.015 4.340 0.959 0.000 0.271 296 R C 0.253 176.591 176.300 0.063 0.000 1.043 296 R CA -0.043 56.102 56.100 0.074 0.000 1.083 296 R CB 0.249 30.611 30.300 0.104 0.000 0.974 296 R HN 0.070 nan 8.270 nan 0.000 0.436 297 I N 2.725 123.332 120.570 0.062 0.000 2.754 297 I HA -0.023 4.723 4.170 0.959 0.000 0.285 297 I C 0.609 176.772 176.117 0.076 0.000 1.166 297 I CA 0.332 61.671 61.300 0.064 0.000 1.417 297 I CB 0.910 38.945 38.000 0.059 0.000 1.382 297 I HN 0.765 nan 8.210 nan 0.000 0.588 298 T N 3.504 118.105 114.554 0.078 0.000 2.862 298 T HA 0.500 5.425 4.350 0.959 0.000 0.276 298 T C 0.949 175.706 174.700 0.096 0.000 0.974 298 T CA -0.180 61.976 62.100 0.093 0.000 0.966 298 T CB 1.554 70.472 68.868 0.083 0.000 1.072 298 T HN 0.681 nan 8.240 nan 0.000 0.538 299 A N 0.626 123.516 122.820 0.117 0.000 1.873 299 A HA 0.262 5.157 4.320 0.959 0.000 0.215 299 A C 2.637 180.234 177.584 0.022 0.000 1.186 299 A CA 1.625 53.688 52.037 0.043 0.000 0.616 299 A CB -1.578 17.417 19.000 -0.008 0.000 0.823 299 A HN 1.225 nan 8.150 nan 0.000 0.442 300 A N -0.627 122.224 122.820 0.052 0.000 1.940 300 A HA -0.236 4.659 4.320 0.959 0.000 0.219 300 A C 2.121 179.741 177.584 0.060 0.000 1.176 300 A CA 1.806 53.877 52.037 0.056 0.000 0.631 300 A CB -0.568 18.477 19.000 0.074 0.000 0.814 300 A HN 0.666 nan 8.150 nan 0.000 0.446 301 Q N -0.780 119.062 119.800 0.070 0.000 2.079 301 Q HA -0.009 4.906 4.340 0.959 0.000 0.200 301 Q C 2.428 178.488 176.000 0.101 0.000 0.974 301 Q CA 1.191 57.041 55.803 0.079 0.000 0.840 301 Q CB -0.387 28.400 28.738 0.082 0.000 0.898 301 Q HN 0.677 nan 8.270 nan 0.000 0.430 302 A N 0.994 123.879 122.820 0.108 0.000 1.940 302 A HA -0.184 4.711 4.320 0.959 0.000 0.219 302 A C 2.030 179.762 177.584 0.247 0.000 1.176 302 A CA 1.209 53.353 52.037 0.179 0.000 0.631 302 A CB -0.735 18.344 19.000 0.132 0.000 0.814 302 A HN 0.318 nan 8.150 nan 0.000 0.446 303 L N -1.154 120.107 121.223 0.063 0.000 2.265 303 L HA -0.144 4.772 4.340 0.959 0.000 0.215 303 L C 2.586 179.335 176.870 -0.203 0.000 1.117 303 L CA 0.858 55.690 54.840 -0.013 0.000 0.782 303 L CB -0.262 41.772 42.059 -0.042 0.000 0.914 303 L HN 0.437 nan 8.230 nan 0.000 0.441 304 A N -2.446 120.248 122.820 -0.210 0.000 2.275 304 A HA -0.008 4.887 4.320 0.959 0.000 0.212 304 A C 0.868 178.480 177.584 0.046 0.000 1.201 304 A CA -0.224 51.634 52.037 -0.299 0.000 0.843 304 A CB -0.538 18.408 19.000 -0.091 0.000 0.873 304 A HN 0.301 nan 8.150 nan 0.000 0.492 305 H N -0.073 119.063 119.070 0.111 0.000 2.790 305 H HA 0.284 5.415 4.556 0.958 0.000 0.358 305 H C 1.467 176.857 175.328 0.104 0.000 1.103 305 H CA 0.466 56.581 56.048 0.113 0.000 1.426 305 H CB 1.195 31.036 29.762 0.132 0.000 1.424 305 H HN 0.172 nan 8.280 nan 0.000 0.599 306 A N 4.985 127.658 122.820 -0.244 0.000 1.986 306 A HA -0.268 4.627 4.320 0.959 0.000 0.220 306 A C 2.011 179.633 177.584 0.064 0.000 1.171 306 A CA 1.404 53.391 52.037 -0.084 0.000 0.640 306 A CB -0.947 17.947 19.000 -0.176 0.000 0.811 306 A HN 0.858 nan 8.150 nan 0.000 0.451 307 Y N -0.389 119.931 120.300 0.033 0.000 2.241 307 Y HA -0.222 4.903 4.550 0.958 0.000 0.286 307 Y C 1.140 176.860 175.900 -0.301 0.000 1.166 307 Y CA 1.546 59.532 58.100 -0.189 0.000 1.203 307 Y CB -0.417 37.779 38.460 -0.439 0.000 0.977 307 Y HN 0.355 nan 8.280 nan 0.000 0.529 308 F N -1.253 118.821 119.950 0.207 0.000 2.639 308 F HA 0.349 5.453 4.527 0.962 0.000 0.300 308 F C 1.975 177.830 175.800 0.092 0.000 1.109 308 F CA 0.118 58.203 58.000 0.142 0.000 1.335 308 F CB -0.563 38.613 39.000 0.293 0.000 1.014 308 F HN 0.024 nan 8.300 nan 0.000 0.537 309 A N 1.125 124.027 122.820 0.135 0.000 1.940 309 A HA -0.339 4.557 4.320 0.959 0.000 0.221 309 A C 2.275 179.845 177.584 -0.024 0.000 1.190 309 A CA 2.496 54.577 52.037 0.074 0.000 0.647 309 A CB -0.763 18.244 19.000 0.012 0.000 0.821 309 A HN 0.638 nan 8.150 nan 0.000 0.457 310 Q N -3.045 116.651 119.800 -0.174 0.000 2.472 310 Q HA 0.012 4.927 4.340 0.959 0.000 0.208 310 Q C 1.297 176.936 176.000 -0.603 0.000 0.958 310 Q CA 1.334 56.888 55.803 -0.414 0.000 0.932 310 Q CB -0.290 28.111 28.738 -0.561 0.000 1.007 310 Q HN 0.800 nan 8.270 nan 0.000 0.508 311 Y N -0.983 119.221 120.300 -0.160 0.000 2.589 311 Y HA 0.151 5.277 4.550 0.959 0.000 0.271 311 Y C 0.616 176.298 175.900 -0.363 0.000 1.107 311 Y CA -0.740 57.114 58.100 -0.410 0.000 1.273 311 Y CB 0.334 38.281 38.460 -0.855 0.000 1.266 311 Y HN 0.201 nan 8.280 nan 0.000 0.504 312 H N 2.074 121.101 119.070 -0.072 0.000 3.070 312 H HA 0.125 5.256 4.556 0.957 0.000 0.313 312 H C -1.063 174.336 175.328 0.120 0.000 0.997 312 H CA 0.022 56.157 56.048 0.146 0.000 1.438 312 H CB 0.235 30.130 29.762 0.222 0.000 1.455 312 H HN 0.100 nan 8.280 nan 0.000 0.575 313 D N 6.890 127.290 120.400 -0.001 0.000 2.386 313 D HA 0.178 5.394 4.640 0.959 0.000 0.247 313 D C -2.153 174.090 176.300 -0.095 0.000 1.336 313 D CA -2.113 51.804 54.000 -0.139 0.000 0.976 313 D CB 1.563 42.365 40.800 0.003 0.000 1.257 313 D HN 0.352 nan 8.370 nan 0.000 0.570 314 P HA -0.045 nan 4.420 nan 0.000 0.228 314 P C 0.306 177.625 177.300 0.030 0.000 1.151 314 P CA 0.602 63.692 63.100 -0.016 0.000 0.770 314 P CB 0.598 32.283 31.700 -0.025 0.000 0.786 315 D N -0.634 119.771 120.400 0.007 0.000 2.350 315 D HA -0.016 5.199 4.640 0.959 0.000 0.213 315 D C 0.422 176.746 176.300 0.041 0.000 1.031 315 D CA 0.717 54.731 54.000 0.025 0.000 0.861 315 D CB 0.070 40.875 40.800 0.008 0.000 0.926 315 D HN 0.160 nan 8.370 nan 0.000 0.520 316 D N 0.299 120.736 120.400 0.062 0.000 2.837 316 D HA 0.064 5.280 4.640 0.959 0.000 0.340 316 D C -0.747 175.618 176.300 0.109 0.000 1.451 316 D CA -0.090 53.952 54.000 0.071 0.000 0.798 316 D CB 0.137 40.977 40.800 0.067 0.000 1.169 316 D HN -0.121 nan 8.370 nan 0.000 0.449 317 E N 1.524 121.801 120.200 0.128 0.000 3.374 317 E HA 0.247 5.172 4.350 0.959 0.000 0.223 317 E C -2.360 174.341 176.600 0.169 0.000 1.210 317 E CA -1.602 54.892 56.400 0.157 0.000 0.987 317 E CB 1.357 31.164 29.700 0.178 0.000 1.322 317 E HN 0.239 nan 8.360 nan 0.000 0.404 318 P HA 0.041 nan 4.420 nan 0.000 0.272 318 P C -0.030 177.446 177.300 0.294 0.000 1.240 318 P CA -0.355 62.873 63.100 0.213 0.000 0.791 318 P CB 0.931 32.750 31.700 0.199 0.000 0.978 319 V N -2.635 117.412 119.914 0.223 0.000 3.096 319 V HA 0.891 5.586 4.120 0.959 0.000 0.319 319 V C -0.156 175.988 176.094 0.084 0.000 1.103 319 V CA -1.320 61.063 62.300 0.138 0.000 1.016 319 V CB 1.018 32.878 31.823 0.061 0.000 1.090 319 V HN 0.720 nan 8.190 nan 0.000 0.449 320 A N 0.868 123.536 122.820 -0.253 0.000 2.295 320 A HA 0.650 5.545 4.320 0.959 0.000 0.318 320 A C -0.236 177.299 177.584 -0.082 0.000 1.134 320 A CA -0.580 51.208 52.037 -0.414 0.000 0.827 320 A CB 0.126 18.528 19.000 -0.996 0.000 1.136 320 A HN 0.967 nan 8.150 nan 0.000 0.493 321 D N 2.108 122.517 120.400 0.014 0.000 2.419 321 D HA 0.240 5.455 4.640 0.959 0.000 0.236 321 D C -2.050 174.383 176.300 0.221 0.000 1.165 321 D CA -0.358 53.712 54.000 0.117 0.000 0.882 321 D CB 0.050 40.922 40.800 0.120 0.000 1.201 321 D HN 0.323 nan 8.370 nan 0.000 0.443 322 P HA 0.025 nan 4.420 nan 0.000 0.268 322 P C -1.074 176.280 177.300 0.089 0.000 1.205 322 P CA -0.120 63.040 63.100 0.100 0.000 0.771 322 P CB 0.296 32.028 31.700 0.054 0.000 0.858 323 Y N 1.597 121.811 120.300 -0.143 0.000 2.376 323 Y HA 0.317 5.306 4.550 0.732 0.000 0.340 323 Y C -0.499 175.312 175.900 -0.149 0.000 0.965 323 Y CA -0.940 56.973 58.100 -0.311 0.000 1.078 323 Y CB 1.439 39.617 38.460 -0.469 0.000 1.193 323 Y HN 0.225 nan 8.280 nan 0.000 0.452 324 D N 4.748 124.738 120.400 -0.683 0.000 2.411 324 D HA 0.141 5.356 4.640 0.959 0.000 0.225 324 D C 0.242 176.254 176.300 -0.480 0.000 1.156 324 D CA 0.242 53.987 54.000 -0.425 0.000 0.874 324 D CB 1.117 41.751 40.800 -0.277 0.000 1.034 324 D HN 0.797 nan 8.370 nan 0.000 0.502 325 Q N 1.469 121.146 119.800 -0.205 0.000 2.435 325 Q HA -0.064 4.851 4.340 0.959 0.000 0.207 325 Q C 1.762 177.770 176.000 0.014 0.000 0.956 325 Q CA 0.380 56.158 55.803 -0.042 0.000 0.917 325 Q CB 0.299 29.082 28.738 0.076 0.000 0.997 325 Q HN 0.571 nan 8.270 nan 0.000 0.497 326 S N 0.295 115.989 115.700 -0.009 0.000 2.402 326 S HA -0.098 4.947 4.470 0.959 0.000 0.229 326 S C 1.913 176.567 174.600 0.090 0.000 1.021 326 S CA 0.554 58.775 58.200 0.035 0.000 0.974 326 S CB -0.349 62.857 63.200 0.010 0.000 0.800 326 S HN 0.322 nan 8.310 nan 0.000 0.484 327 L N 2.027 123.307 121.223 0.095 0.000 2.046 327 L HA -0.121 4.794 4.340 0.959 0.000 0.208 327 L C 2.910 180.031 176.870 0.419 0.000 1.077 327 L CA 1.969 56.932 54.840 0.206 0.000 0.747 327 L CB -0.707 41.485 42.059 0.222 0.000 0.896 327 L HN 0.640 nan 8.230 nan 0.000 0.432 328 E N -0.452 120.007 120.200 0.431 0.000 2.481 328 E HA -0.087 4.838 4.350 0.959 0.000 0.195 328 E C 1.681 178.465 176.600 0.307 0.000 1.047 328 E CA 0.995 57.683 56.400 0.480 0.000 0.867 328 E CB -0.023 29.872 29.700 0.325 0.000 0.858 328 E HN 0.468 nan 8.360 nan 0.000 0.513 329 S N 0.302 116.165 115.700 0.271 0.000 2.556 329 S HA 0.151 5.196 4.470 0.959 0.000 0.216 329 S C 0.882 175.628 174.600 0.245 0.000 0.970 329 S CA -0.665 57.656 58.200 0.202 0.000 0.912 329 S CB -0.044 63.230 63.200 0.124 0.000 0.790 329 S HN 0.051 nan 8.310 nan 0.000 0.504 330 R N 1.663 122.355 120.500 0.320 0.000 2.893 330 R HA 0.228 5.143 4.340 0.959 0.000 0.279 330 R C -0.859 175.601 176.300 0.266 0.000 1.076 330 R CA 0.093 56.306 56.100 0.189 0.000 1.203 330 R CB 0.076 30.382 30.300 0.009 0.000 1.137 330 R HN 0.265 nan 8.270 nan 0.000 0.541 331 D N 1.719 122.184 120.400 0.108 0.000 2.477 331 D HA 0.258 5.474 4.640 0.959 0.000 0.239 331 D C -0.405 175.891 176.300 -0.008 0.000 1.102 331 D CA -0.029 54.043 54.000 0.121 0.000 0.901 331 D CB 0.671 41.514 40.800 0.073 0.000 1.026 331 D HN 0.206 nan 8.370 nan 0.000 0.515 332 L N 0.687 121.877 121.223 -0.054 0.000 2.279 332 L HA 0.471 5.386 4.340 0.959 0.000 0.262 332 L C -0.076 176.695 176.870 -0.164 0.000 1.019 332 L CA -1.215 53.408 54.840 -0.362 0.000 0.823 332 L CB 1.475 42.893 42.059 -1.067 0.000 1.358 332 L HN -0.046 nan 8.230 nan 0.000 0.432 333 L N 1.021 122.127 121.223 -0.196 0.000 2.453 333 L HA 0.218 5.133 4.340 0.959 0.000 0.261 333 L C 1.403 178.287 176.870 0.024 0.000 1.179 333 L CA 0.313 55.122 54.840 -0.050 0.000 0.813 333 L CB 0.677 42.696 42.059 -0.066 0.000 1.110 333 L HN 0.627 nan 8.230 nan 0.000 0.466 334 I N 0.829 121.481 120.570 0.137 0.000 2.151 334 I HA -0.324 4.421 4.170 0.959 0.000 0.243 334 I C 1.623 177.802 176.117 0.102 0.000 1.080 334 I CA 1.402 62.830 61.300 0.213 0.000 1.339 334 I CB 0.005 38.093 38.000 0.148 0.000 1.039 334 I HN 0.688 nan 8.210 nan 0.000 0.409 335 D N 0.566 120.967 120.400 0.002 0.000 2.190 335 D HA -0.189 5.027 4.640 0.959 0.000 0.200 335 D C 2.136 178.387 176.300 -0.081 0.000 0.992 335 D CA 1.175 55.140 54.000 -0.058 0.000 0.854 335 D CB -0.080 40.682 40.800 -0.063 0.000 0.936 335 D HN 0.441 nan 8.370 nan 0.000 0.462 336 E N -0.871 119.254 120.200 -0.125 0.000 2.046 336 E HA -0.132 4.793 4.350 0.959 0.000 0.190 336 E C 2.177 178.652 176.600 -0.208 0.000 0.982 336 E CA 0.572 56.839 56.400 -0.223 0.000 0.800 336 E CB -0.262 29.217 29.700 -0.367 0.000 0.756 336 E HN 0.450 nan 8.360 nan 0.000 0.449 337 W N 1.752 123.007 121.300 -0.075 0.000 2.350 337 W HA -0.176 5.053 4.660 0.948 0.000 0.289 337 W C 2.490 179.028 176.519 0.031 0.000 1.215 337 W CA 0.792 58.100 57.345 -0.062 0.000 1.236 337 W CB 0.010 29.490 29.460 0.033 0.000 1.130 337 W HN 0.028 nan 8.180 nan 0.000 0.541 338 K N 0.284 120.759 120.400 0.126 0.000 2.025 338 K HA -0.189 4.706 4.320 0.959 0.000 0.207 338 K C 2.401 179.046 176.600 0.075 0.000 1.049 338 K CA 1.717 57.875 56.287 -0.215 0.000 0.933 338 K CB -0.500 31.708 32.500 -0.488 0.000 0.714 338 K HN -0.033 nan 8.250 nan 0.000 0.438 339 S N 0.333 116.057 115.700 0.039 0.000 2.368 339 S HA -0.081 4.964 4.470 0.959 0.000 0.224 339 S C 1.912 176.606 174.600 0.155 0.000 1.029 339 S CA 0.994 59.237 58.200 0.070 0.000 0.988 339 S CB -0.269 62.923 63.200 -0.013 0.000 0.838 339 S HN 0.359 nan 8.310 nan 0.000 0.462 340 L N 0.753 122.057 121.223 0.136 0.000 2.083 340 L HA -0.081 4.834 4.340 0.959 0.000 0.209 340 L C 2.777 179.904 176.870 0.428 0.000 1.083 340 L CA 1.592 56.554 54.840 0.203 0.000 0.752 340 L CB -0.904 41.151 42.059 -0.008 0.000 0.899 340 L HN 0.369 nan 8.230 nan 0.000 0.433 341 T N -1.646 113.222 114.554 0.524 0.000 2.812 341 T HA -0.214 4.711 4.350 0.959 0.000 0.264 341 T C 1.678 176.611 174.700 0.389 0.000 1.042 341 T CA 1.031 63.498 62.100 0.611 0.000 1.140 341 T CB -0.351 69.020 68.868 0.838 0.000 0.870 341 T HN 0.243 nan 8.240 nan 0.000 0.445 342 Y N 2.602 122.971 120.300 0.114 0.000 2.114 342 Y HA -0.245 4.881 4.550 0.961 0.000 0.282 342 Y C 2.086 177.906 175.900 -0.133 0.000 1.165 342 Y CA 1.659 59.544 58.100 -0.358 0.000 1.148 342 Y CB -0.502 37.691 38.460 -0.445 0.000 0.972 342 Y HN 0.152 nan 8.280 nan 0.000 0.504 343 D N -0.041 120.413 120.400 0.090 0.000 2.116 343 D HA -0.185 5.030 4.640 0.959 0.000 0.193 343 D C 2.036 178.354 176.300 0.030 0.000 0.998 343 D CA 1.646 55.676 54.000 0.050 0.000 0.836 343 D CB -0.273 40.603 40.800 0.127 0.000 0.951 343 D HN 0.439 nan 8.370 nan 0.000 0.449 344 E N 0.401 120.666 120.200 0.109 0.000 2.110 344 E HA -0.096 4.829 4.350 0.959 0.000 0.193 344 E C 2.448 179.090 176.600 0.069 0.000 0.988 344 E CA 0.241 56.709 56.400 0.113 0.000 0.804 344 E CB -0.289 29.499 29.700 0.146 0.000 0.745 344 E HN 0.191 nan 8.360 nan 0.000 0.458 345 V N 1.666 121.567 119.914 -0.021 0.000 2.307 345 V HA -0.228 4.467 4.120 0.959 0.000 0.245 345 V C 2.345 178.399 176.094 -0.066 0.000 1.045 345 V CA 1.197 63.455 62.300 -0.071 0.000 1.024 345 V CB -0.352 31.357 31.823 -0.190 0.000 0.651 345 V HN 0.197 nan 8.190 nan 0.000 0.449 346 I N 1.282 121.730 120.570 -0.204 0.000 2.315 346 I HA -0.139 4.607 4.170 0.959 0.000 0.248 346 I C 2.466 178.576 176.117 -0.011 0.000 1.117 346 I CA 2.154 63.356 61.300 -0.164 0.000 1.404 346 I CB -1.332 36.513 38.000 -0.258 0.000 1.071 346 I HN 0.536 nan 8.210 nan 0.000 0.419 347 S N -0.015 115.701 115.700 0.026 0.000 2.603 347 S HA -0.015 5.030 4.470 0.959 0.000 0.220 347 S C 0.730 175.388 174.600 0.096 0.000 0.967 347 S CA -0.453 57.779 58.200 0.054 0.000 0.920 347 S CB -0.958 62.274 63.200 0.054 0.000 0.773 347 S HN 0.204 nan 8.310 nan 0.000 0.529 348 F N 3.128 123.078 119.950 -0.001 0.000 2.608 348 F HA 0.335 5.430 4.527 0.947 0.000 0.380 348 F C -0.251 175.560 175.800 0.019 0.000 1.083 348 F CA -0.472 57.538 58.000 0.017 0.000 1.266 348 F CB 0.544 39.560 39.000 0.026 0.000 1.076 348 F HN -0.056 nan 8.300 nan 0.000 0.574 349 V N 8.354 127.833 119.914 -0.725 0.000 2.384 349 V HA 0.329 5.024 4.120 0.959 0.000 0.287 349 V C -1.979 173.488 176.094 -1.045 0.000 1.020 349 V CA -1.768 60.155 62.300 -0.629 0.000 0.850 349 V CB 1.191 32.826 31.823 -0.314 0.000 0.987 349 V HN 0.677 nan 8.190 nan 0.000 0.436 350 P HA 0.265 nan 4.420 nan 0.000 0.271 350 P C -2.520 174.652 177.300 -0.214 0.000 1.233 350 P CA -0.965 61.921 63.100 -0.356 0.000 0.789 350 P CB -0.178 31.527 31.700 0.009 0.000 0.951 351 P HA 0.291 nan 4.420 nan 0.000 0.277 351 P C -2.473 174.814 177.300 -0.022 0.000 1.240 351 P CA -1.483 61.596 63.100 -0.036 0.000 0.798 351 P CB -0.900 30.811 31.700 0.018 0.000 0.979 352 P HA 0.111 nan 4.420 nan 0.000 0.267 352 P C -0.919 176.383 177.300 0.004 0.000 1.205 352 P CA -0.017 63.076 63.100 -0.012 0.000 0.765 352 P CB 0.292 31.983 31.700 -0.015 0.000 0.828 353 L N 0.000 121.226 121.223 0.006 0.000 2.949 353 L HA 0.000 4.915 4.340 0.959 0.000 0.249 353 L CA 0.000 54.849 54.840 0.015 0.000 0.813 353 L CB 0.000 42.066 42.059 0.011 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502