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 3d3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVEQRTLNTA AHPFQITAYW LDQISDXXXA VDYPIXIICP GGGFTYHSGR DATA SEQUENCE EEAPIATRXX AAGXHTVVLN YQLIVGDQSV YPWALQQLGA TIDWITTQAS DATA SEQUENCE AHHVDCQRII LAGFSAGGHV VATYNGVATQ PELRTRYHLD HYQGQHAAII DATA SEQUENCE LGYPVIDLTA GFPTTSAARN QITTDARLWA AQRLVTPASK PAFVWQTATD DATA SEQUENCE ESVPPINSLK YVQAXLQHQV ATAYHLFGSX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXAIWPQL ALRWLQEQGL LA 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.085 176.000 0.142 0.000 1.003 2 Q CA 0.000 55.920 55.803 0.196 0.000 1.022 2 Q CB 0.000 28.890 28.738 0.254 0.000 1.108 3 V N 1.742 121.699 119.914 0.070 0.000 2.407 3 V HA 0.375 4.495 4.120 0.001 0.000 0.278 3 V C -0.109 175.936 176.094 -0.083 0.000 1.037 3 V CA -0.288 61.969 62.300 -0.072 0.000 0.900 3 V CB 1.466 33.270 31.823 -0.032 0.000 0.983 3 V HN 0.697 nan 8.190 nan 0.000 0.459 4 E N 4.087 124.165 120.200 -0.203 0.000 2.185 4 E HA 0.368 4.719 4.350 0.001 0.000 0.261 4 E C -0.973 175.511 176.600 -0.194 0.000 0.879 4 E CA -0.754 55.593 56.400 -0.089 0.000 0.756 4 E CB 1.150 30.913 29.700 0.105 0.000 1.152 4 E HN 0.607 nan 8.360 nan 0.000 0.416 5 Q N 3.570 123.284 119.800 -0.143 0.000 2.256 5 Q HA 0.442 4.782 4.340 0.001 0.000 0.254 5 Q C -0.380 175.505 176.000 -0.192 0.000 0.916 5 Q CA -0.397 55.295 55.803 -0.186 0.000 0.932 5 Q CB 1.563 30.220 28.738 -0.134 0.000 1.207 5 Q HN 0.443 nan 8.270 nan 0.000 0.426 6 R N 0.829 121.155 120.500 -0.291 0.000 2.740 6 R HA 0.550 4.890 4.340 0.001 0.000 0.273 6 R C -0.981 175.087 176.300 -0.386 0.000 0.998 6 R CA -0.600 55.293 56.100 -0.346 0.000 0.900 6 R CB 2.075 32.051 30.300 -0.540 0.000 1.223 6 R HN 0.440 nan 8.270 nan 0.000 0.466 7 T N 2.881 117.220 114.554 -0.359 0.000 2.892 7 T HA 0.485 4.836 4.350 0.001 0.000 0.311 7 T C 0.071 174.496 174.700 -0.459 0.000 1.033 7 T CA -0.476 61.400 62.100 -0.374 0.000 0.991 7 T CB 0.630 69.357 68.868 -0.234 0.000 0.981 7 T HN 0.193 nan 8.240 nan 0.000 0.457 8 L N 3.156 123.923 121.223 -0.761 0.000 2.375 8 L HA 0.664 5.005 4.340 0.001 0.000 0.268 8 L C 0.264 176.765 176.870 -0.616 0.000 1.058 8 L CA -1.044 53.338 54.840 -0.763 0.000 0.803 8 L CB 1.188 42.607 42.059 -1.067 0.000 1.212 8 L HN 0.481 nan 8.230 nan 0.000 0.451 9 N N -0.383 118.191 118.700 -0.210 0.000 2.295 9 N HA 0.519 5.260 4.740 0.001 0.000 0.293 9 N C -1.354 174.298 175.510 0.235 0.000 1.040 9 N CA -0.271 52.804 53.050 0.040 0.000 0.840 9 N CB 2.112 40.609 38.487 0.016 0.000 1.468 9 N HN 0.577 nan 8.380 nan 0.000 0.478 10 T N 2.121 116.897 114.554 0.369 0.000 3.041 10 T HA 0.570 4.921 4.350 0.001 0.000 0.321 10 T C -0.570 174.336 174.700 0.343 0.000 1.184 10 T CA 0.242 62.582 62.100 0.401 0.000 1.050 10 T CB 0.637 69.800 68.868 0.492 0.000 1.159 10 T HN 1.141 nan 8.240 nan 0.000 0.469 11 A N 2.799 125.804 122.820 0.308 0.000 2.748 11 A HA 0.120 4.441 4.320 0.001 0.000 0.297 11 A C 1.437 179.140 177.584 0.199 0.000 1.508 11 A CA 1.824 54.009 52.037 0.247 0.000 0.799 11 A CB -2.372 16.837 19.000 0.348 0.000 1.011 11 A HN 2.709 nan 8.150 nan 0.000 0.500 12 A N -2.474 120.430 122.820 0.141 0.000 2.847 12 A HA -0.223 4.097 4.320 0.001 0.000 0.263 12 A C 0.182 177.708 177.584 -0.097 0.000 1.391 12 A CA 2.147 54.196 52.037 0.020 0.000 0.866 12 A CB -2.460 16.507 19.000 -0.054 0.000 1.057 12 A HN 2.040 nan 8.150 nan 0.000 0.673 13 H N -0.847 118.179 119.070 -0.073 0.000 2.530 13 H HA 0.447 5.004 4.556 0.001 0.000 0.246 13 H C -2.840 172.579 175.328 0.151 0.000 1.346 13 H CA -1.750 54.259 56.048 -0.064 0.000 1.424 13 H CB 0.454 30.115 29.762 -0.167 0.000 1.445 13 H HN 0.251 nan 8.280 nan 0.000 0.511 14 P HA 0.007 nan 4.420 nan 0.000 0.265 14 P C -0.781 176.648 177.300 0.215 0.000 1.193 14 P CA 0.138 63.302 63.100 0.107 0.000 0.765 14 P CB 0.420 32.104 31.700 -0.028 0.000 0.823 15 F N -0.407 119.520 119.950 -0.037 0.000 2.629 15 F HA 0.599 5.126 4.527 0.001 0.000 0.316 15 F C -0.732 174.992 175.800 -0.127 0.000 1.081 15 F CA -1.345 56.621 58.000 -0.057 0.000 0.954 15 F CB 0.990 39.976 39.000 -0.025 0.000 1.337 15 F HN 0.083 nan 8.300 nan 0.000 0.474 16 Q N 2.235 121.992 119.800 -0.072 0.000 2.282 16 Q HA 0.670 5.010 4.340 0.001 0.000 0.260 16 Q C -1.024 174.860 176.000 -0.193 0.000 0.964 16 Q CA -0.650 55.028 55.803 -0.209 0.000 0.880 16 Q CB 2.801 31.430 28.738 -0.180 0.000 1.286 16 Q HN 0.822 nan 8.270 nan 0.000 0.445 17 I N -2.036 118.361 120.570 -0.288 0.000 2.686 17 I HA 0.560 4.731 4.170 0.001 0.000 0.295 17 I C -0.729 175.184 176.117 -0.339 0.000 1.114 17 I CA -0.491 60.647 61.300 -0.270 0.000 1.038 17 I CB 2.454 40.279 38.000 -0.291 0.000 1.238 17 I HN 0.217 nan 8.210 nan 0.000 0.420 18 T N 4.427 118.789 114.554 -0.320 0.000 2.809 18 T HA 0.812 5.163 4.350 0.001 0.000 0.284 18 T C -0.317 174.003 174.700 -0.634 0.000 0.992 18 T CA -0.464 61.357 62.100 -0.465 0.000 0.957 18 T CB 1.353 69.964 68.868 -0.428 0.000 0.942 18 T HN 0.921 nan 8.240 nan 0.000 0.439 19 A N 3.400 125.789 122.820 -0.718 0.000 2.260 19 A HA 0.664 4.985 4.320 0.001 0.000 0.314 19 A C -1.128 175.842 177.584 -1.023 0.000 1.257 19 A CA -0.595 50.918 52.037 -0.873 0.000 0.871 19 A CB 0.153 18.602 19.000 -0.918 0.000 1.166 19 A HN 0.839 nan 8.150 nan 0.000 0.522 20 Y N 1.319 121.325 120.300 -0.491 0.000 2.504 20 Y HA 0.299 4.849 4.550 0.001 0.000 0.339 20 Y C -0.431 175.374 175.900 -0.158 0.000 0.974 20 Y CA -0.221 57.733 58.100 -0.244 0.000 1.232 20 Y CB 0.563 38.963 38.460 -0.100 0.000 1.108 20 Y HN 0.701 nan 8.280 nan 0.000 0.509 21 W N 5.070 126.429 121.300 0.100 0.000 2.335 21 W HA 0.380 5.040 4.660 0.001 0.000 0.306 21 W C -0.272 176.396 176.519 0.248 0.000 1.216 21 W CA -0.872 56.539 57.345 0.110 0.000 1.237 21 W CB 0.667 30.009 29.460 -0.197 0.000 1.243 21 W HN 0.287 nan 8.180 nan 0.000 0.493 22 L N 4.257 125.936 121.223 0.760 0.000 2.461 22 L HA 0.089 4.430 4.340 0.001 0.000 0.272 22 L C 0.213 177.220 176.870 0.228 0.000 1.197 22 L CA 0.796 55.769 54.840 0.221 0.000 0.836 22 L CB 0.157 42.024 42.059 -0.319 0.000 1.105 22 L HN 0.305 nan 8.230 nan 0.000 0.477 23 D N 2.496 122.948 120.400 0.086 0.000 2.168 23 D HA 0.165 4.806 4.640 0.001 0.000 0.246 23 D C -0.439 175.873 176.300 0.021 0.000 1.050 23 D CA -0.409 53.652 54.000 0.103 0.000 0.857 23 D CB 1.178 42.031 40.800 0.089 0.000 1.169 23 D HN 0.418 nan 8.370 nan 0.000 0.453 24 Q N 1.979 121.829 119.800 0.083 0.000 2.349 24 Q HA 0.037 4.377 4.340 0.001 0.000 0.287 24 Q C 1.487 177.508 176.000 0.035 0.000 1.044 24 Q CA 0.266 56.107 55.803 0.064 0.000 0.918 24 Q CB 1.225 29.990 28.738 0.046 0.000 1.242 24 Q HN 0.551 nan 8.270 nan 0.000 0.405 25 I N 0.516 121.115 120.570 0.049 0.000 2.202 25 I HA -0.274 3.896 4.170 0.001 0.000 0.242 25 I C 1.814 177.949 176.117 0.029 0.000 1.091 25 I CA 1.069 62.390 61.300 0.035 0.000 1.368 25 I CB -0.117 37.918 38.000 0.058 0.000 1.058 25 I HN 0.445 nan 8.210 nan 0.000 0.410 26 S N -0.914 114.804 115.700 0.030 0.000 2.425 26 S HA -0.061 4.410 4.470 0.001 0.000 0.225 26 S C 0.488 175.097 174.600 0.015 0.000 1.024 26 S CA 0.175 58.385 58.200 0.017 0.000 0.951 26 S CB -0.222 62.983 63.200 0.008 0.000 0.796 26 S HN 0.575 nan 8.310 nan 0.000 0.498 32 V N 1.396 121.226 119.914 -0.140 0.000 3.102 32 V HA 0.718 4.838 4.120 0.001 0.000 0.312 32 V C -1.341 174.638 176.094 -0.191 0.000 1.135 32 V CA -0.727 61.460 62.300 -0.187 0.000 1.022 32 V CB 2.196 33.844 31.823 -0.291 0.000 1.056 32 V HN 0.950 nan 8.190 nan 0.000 0.436 33 D N 2.293 122.593 120.400 -0.167 0.000 2.210 33 D HA 0.442 5.082 4.640 0.001 0.000 0.249 33 D C -1.238 174.961 176.300 -0.168 0.000 1.062 33 D CA 0.595 54.585 54.000 -0.017 0.000 0.891 33 D CB 1.129 41.961 40.800 0.053 0.000 1.186 33 D HN 0.458 nan 8.370 nan 0.000 0.432 34 Y N 0.501 120.906 120.300 0.175 0.000 2.509 34 Y HA 0.376 4.926 4.550 0.001 0.000 0.341 34 Y C -1.930 174.072 175.900 0.171 0.000 1.038 34 Y CA -2.257 55.900 58.100 0.095 0.000 1.089 34 Y CB 1.557 39.970 38.460 -0.079 0.000 1.241 34 Y HN 0.165 nan 8.280 nan 0.000 0.468 35 P HA 0.253 nan 4.420 nan 0.000 0.274 35 P C -0.836 176.651 177.300 0.312 0.000 1.246 35 P CA -0.057 63.191 63.100 0.246 0.000 0.795 35 P CB 1.062 32.861 31.700 0.166 0.000 1.006 39 I N 4.504 125.138 120.570 0.108 0.000 2.355 39 I HA 0.362 4.532 4.170 0.001 0.000 0.288 39 I C -0.523 175.674 176.117 0.132 0.000 0.999 39 I CA -0.466 60.915 61.300 0.136 0.000 1.163 39 I CB 1.639 39.790 38.000 0.252 0.000 1.316 39 I HN 0.493 nan 8.210 nan 0.000 0.454 40 C N 8.189 127.537 119.300 0.079 0.000 2.223 40 C HA 0.376 4.836 4.460 0.001 0.000 0.324 40 C C -1.960 173.195 174.990 0.276 0.000 1.196 40 C CA -1.411 57.726 59.018 0.199 0.000 1.628 40 C CB 0.000 27.770 27.740 0.050 0.000 2.229 40 C HN 0.463 nan 8.230 nan 0.000 0.486 41 P HA 0.217 nan 4.420 nan 0.000 0.271 41 P C 0.473 177.916 177.300 0.238 0.000 1.244 41 P CA 0.374 63.656 63.100 0.303 0.000 0.793 41 P CB 0.575 32.378 31.700 0.173 0.000 0.984 42 G N -0.855 108.005 108.800 0.099 0.000 2.509 42 G HA2 0.478 4.438 3.960 0.001 0.000 0.269 42 G HA3 0.478 4.438 3.960 0.001 0.000 0.269 42 G C 0.335 175.036 174.900 -0.332 0.000 1.416 42 G CA -0.479 44.578 45.100 -0.073 0.000 1.052 42 G HN 0.813 nan 8.290 nan 0.000 0.542 43 G N -2.825 105.659 108.800 -0.527 0.000 2.148 43 G HA2 0.352 4.312 3.960 0.001 0.000 0.120 43 G HA3 0.352 4.312 3.960 0.001 0.000 0.120 43 G C 1.133 175.713 174.900 -0.533 0.000 1.034 43 G CA 0.661 45.164 45.100 -0.995 0.000 0.710 43 G HN 2.270 nan 8.290 nan 0.000 0.495 44 G N -0.074 108.465 108.800 -0.434 0.000 2.402 44 G HA2 -0.080 3.880 3.960 0.001 0.000 0.300 44 G HA3 -0.080 3.880 3.960 0.001 0.000 0.300 44 G C 0.914 175.873 174.900 0.098 0.000 0.987 44 G CA 0.786 45.789 45.100 -0.160 0.000 0.881 44 G HN 1.801 nan 8.290 nan 0.000 0.512 45 F N -2.588 117.419 119.950 0.094 0.000 3.048 45 F HA -0.290 4.238 4.527 0.000 0.000 0.287 45 F C 2.023 177.844 175.800 0.036 0.000 0.796 45 F CA 2.398 60.453 58.000 0.092 0.000 1.111 45 F CB -2.308 36.757 39.000 0.108 0.000 1.320 45 F HN 0.774 nan 8.300 nan 0.000 0.430 46 T N -3.436 111.200 114.554 0.136 0.000 2.971 46 T HA 0.413 4.763 4.350 0.001 0.000 0.252 46 T C 0.003 174.808 174.700 0.175 0.000 1.022 46 T CA 0.847 63.052 62.100 0.176 0.000 0.980 46 T CB 0.507 69.522 68.868 0.244 0.000 1.044 46 T HN 0.612 nan 8.240 nan 0.000 0.501 47 Y N -0.642 119.583 120.300 -0.125 0.000 2.677 47 Y HA 0.688 5.239 4.550 0.001 0.000 0.334 47 Y C -1.623 174.098 175.900 -0.298 0.000 1.196 47 Y CA -2.099 55.888 58.100 -0.188 0.000 1.059 47 Y CB 0.319 38.741 38.460 -0.063 0.000 1.315 47 Y HN 0.039 nan 8.280 nan 0.000 0.455 48 H N 0.685 119.702 119.070 -0.089 0.000 2.517 48 H HA 0.554 5.111 4.556 0.001 0.000 0.317 48 H C -0.197 175.076 175.328 -0.093 0.000 1.080 48 H CA -0.311 55.601 56.048 -0.227 0.000 1.301 48 H CB 1.690 31.343 29.762 -0.182 0.000 1.425 48 H HN 0.760 nan 8.280 nan 0.000 0.471 49 S N 1.789 117.427 115.700 -0.102 0.000 2.592 49 S HA 0.392 4.862 4.470 0.001 0.000 0.271 49 S C 1.229 175.896 174.600 0.112 0.000 1.326 49 S CA 0.116 58.347 58.200 0.052 0.000 1.024 49 S CB 0.478 63.664 63.200 -0.024 0.000 0.921 49 S HN 0.910 nan 8.310 nan 0.000 0.527 50 G N 2.824 111.699 108.800 0.124 0.000 2.801 50 G HA2 0.065 4.026 3.960 0.001 0.000 0.191 50 G HA3 0.065 4.026 3.960 0.001 0.000 0.191 50 G C 1.101 176.033 174.900 0.054 0.000 1.223 50 G CA -0.107 45.043 45.100 0.085 0.000 0.904 50 G HN 0.665 nan 8.290 nan 0.000 0.789 51 R N 0.580 121.116 120.500 0.059 0.000 2.091 51 R HA -0.078 4.263 4.340 0.001 0.000 0.238 51 R C 2.029 178.336 176.300 0.011 0.000 1.136 51 R CA 2.101 58.220 56.100 0.031 0.000 0.959 51 R CB 0.066 30.385 30.300 0.033 0.000 0.856 51 R HN 0.289 nan 8.270 nan 0.000 0.437 52 E N -0.214 119.989 120.200 0.004 0.000 2.102 52 E HA -0.069 4.282 4.350 0.001 0.000 0.190 52 E C 1.779 178.340 176.600 -0.065 0.000 0.971 52 E CA 0.894 57.279 56.400 -0.026 0.000 0.821 52 E CB 0.071 29.751 29.700 -0.034 0.000 0.777 52 E HN 0.276 nan 8.360 nan 0.000 0.460 53 E N 1.075 121.238 120.200 -0.062 0.000 2.097 53 E HA -0.202 4.149 4.350 0.001 0.000 0.196 53 E C 1.872 178.473 176.600 0.001 0.000 1.000 53 E CA 1.376 57.765 56.400 -0.018 0.000 0.804 53 E CB -0.513 29.235 29.700 0.079 0.000 0.740 53 E HN 0.294 nan 8.360 nan 0.000 0.454 54 A N 1.124 123.937 122.820 -0.012 0.000 1.851 54 A HA -0.126 4.194 4.320 0.001 0.000 0.216 54 A C -0.146 177.399 177.584 -0.066 0.000 1.195 54 A CA 1.677 53.684 52.037 -0.049 0.000 0.622 54 A CB -1.697 17.285 19.000 -0.031 0.000 0.831 54 A HN 0.202 nan 8.150 nan 0.000 0.444 55 P HA -0.102 nan 4.420 nan 0.000 0.218 55 P C 1.295 178.569 177.300 -0.042 0.000 1.148 55 P CA 0.924 63.996 63.100 -0.045 0.000 0.822 55 P CB -0.103 31.581 31.700 -0.027 0.000 0.784 56 I N -0.689 119.881 120.570 0.000 0.000 2.202 56 I HA -0.211 3.960 4.170 0.001 0.000 0.242 56 I C 2.353 178.496 176.117 0.043 0.000 1.091 56 I CA 1.337 62.675 61.300 0.063 0.000 1.368 56 I CB -0.872 37.237 38.000 0.183 0.000 1.058 56 I HN -0.100 nan 8.210 nan 0.000 0.410 57 A N 0.500 123.328 122.820 0.013 0.000 1.908 57 A HA -0.218 4.102 4.320 0.001 0.000 0.218 57 A C 2.385 179.904 177.584 -0.108 0.000 1.181 57 A CA 2.570 54.580 52.037 -0.044 0.000 0.627 57 A CB -1.115 17.784 19.000 -0.170 0.000 0.818 57 A HN 0.399 nan 8.150 nan 0.000 0.445 58 T N -0.522 113.952 114.554 -0.133 0.000 2.701 58 T HA -0.045 4.305 4.350 0.001 0.000 0.263 58 T C 1.372 176.014 174.700 -0.097 0.000 1.040 58 T CA 1.282 63.306 62.100 -0.127 0.000 1.147 58 T CB -0.259 68.539 68.868 -0.117 0.000 0.865 58 T HN 0.550 nan 8.240 nan 0.000 0.426 63 A N 0.187 122.976 122.820 -0.052 0.000 2.206 63 A HA 0.511 4.831 4.320 0.001 0.000 0.211 63 A C 1.727 179.310 177.584 -0.002 0.000 1.158 63 A CA 1.626 53.644 52.037 -0.032 0.000 0.761 63 A CB -0.771 18.206 19.000 -0.037 0.000 0.801 63 A HN 2.500 nan 8.150 nan 0.000 0.473 67 T N -1.270 113.427 114.554 0.239 0.000 2.909 67 T HA 0.697 5.048 4.350 0.001 0.000 0.299 67 T C -0.961 173.825 174.700 0.143 0.000 1.073 67 T CA -0.783 61.432 62.100 0.191 0.000 0.999 67 T CB 1.945 70.912 68.868 0.165 0.000 1.098 67 T HN 0.275 nan 8.240 nan 0.000 0.477 68 V N 2.065 122.049 119.914 0.116 0.000 2.668 68 V HA 0.487 4.607 4.120 0.001 0.000 0.304 68 V C -0.554 175.590 176.094 0.084 0.000 1.071 68 V CA -0.849 61.461 62.300 0.017 0.000 0.894 68 V CB 2.145 33.952 31.823 -0.027 0.000 1.008 68 V HN 0.963 nan 8.190 nan 0.000 0.425 69 V N 5.899 125.857 119.914 0.074 0.000 2.383 69 V HA 0.393 4.513 4.120 0.001 0.000 0.275 69 V C -0.220 175.877 176.094 0.004 0.000 1.036 69 V CA -0.454 61.898 62.300 0.086 0.000 0.889 69 V CB 1.460 33.362 31.823 0.132 0.000 0.985 69 V HN 0.634 nan 8.190 nan 0.000 0.459 70 L N 5.858 127.103 121.223 0.036 0.000 2.272 70 L HA 0.546 4.886 4.340 0.001 0.000 0.284 70 L C 0.185 177.047 176.870 -0.012 0.000 1.045 70 L CA -0.046 54.817 54.840 0.039 0.000 0.842 70 L CB 0.680 42.778 42.059 0.065 0.000 1.224 70 L HN 0.493 nan 8.230 nan 0.000 0.430 71 N N 4.967 123.558 118.700 -0.182 0.000 2.671 71 N HA 0.093 4.833 4.740 0.001 0.000 0.274 71 N C -0.617 174.790 175.510 -0.170 0.000 1.188 71 N CA -0.059 52.614 53.050 -0.627 0.000 1.065 71 N CB -0.355 37.568 38.487 -0.940 0.000 1.415 71 N HN 0.561 nan 8.380 nan 0.000 0.511 72 Y N -0.583 119.813 120.300 0.159 0.000 2.321 72 Y HA 0.163 4.714 4.550 0.001 0.000 0.353 72 Y C 1.104 177.142 175.900 0.230 0.000 1.276 72 Y CA -1.123 57.039 58.100 0.104 0.000 1.545 72 Y CB 0.137 38.612 38.460 0.026 0.000 1.377 72 Y HN 0.255 nan 8.280 nan 0.000 0.650 73 Q N 1.037 121.051 119.800 0.356 0.000 2.286 73 Q HA 0.270 4.610 4.340 0.001 0.000 0.290 73 Q C -1.356 174.823 176.000 0.299 0.000 1.049 73 Q CA 0.401 56.377 55.803 0.289 0.000 0.923 73 Q CB 0.104 28.999 28.738 0.261 0.000 1.183 73 Q HN 0.741 nan 8.270 nan 0.000 0.383 74 L N 4.326 125.661 121.223 0.187 0.000 2.298 74 L HA 0.405 4.746 4.340 0.001 0.000 0.268 74 L C 1.256 178.206 176.870 0.134 0.000 1.010 74 L CA -0.860 54.064 54.840 0.140 0.000 0.812 74 L CB 1.001 43.063 42.059 0.005 0.000 1.331 74 L HN 0.830 nan 8.230 nan 0.000 0.450 75 I N -0.732 119.913 120.570 0.125 0.000 3.251 75 I HA 0.024 4.195 4.170 0.001 0.000 0.277 75 I C 0.779 176.948 176.117 0.086 0.000 1.268 75 I CA -0.200 61.159 61.300 0.099 0.000 1.449 75 I CB -0.277 37.776 38.000 0.089 0.000 1.083 75 I HN 0.296 nan 8.210 nan 0.000 0.464 76 V N 1.307 121.270 119.914 0.081 0.000 2.843 76 V HA 0.246 4.366 4.120 0.001 0.000 0.305 76 V C 1.296 177.423 176.094 0.055 0.000 1.120 76 V CA 0.128 62.466 62.300 0.064 0.000 1.254 76 V CB -0.540 31.318 31.823 0.058 0.000 0.901 76 V HN 0.790 nan 8.190 nan 0.000 0.503 77 G N 2.315 111.140 108.800 0.042 0.000 2.176 77 G HA2 -0.263 3.698 3.960 0.001 0.000 0.252 77 G HA3 -0.263 3.698 3.960 0.001 0.000 0.252 77 G C 0.203 175.125 174.900 0.038 0.000 1.024 77 G CA 0.985 46.104 45.100 0.031 0.000 0.755 77 G HN 2.422 nan 8.290 nan 0.000 0.507 78 D N -1.133 119.295 120.400 0.047 0.000 2.746 78 D HA -0.154 4.486 4.640 0.001 0.000 0.241 78 D C 0.521 176.865 176.300 0.074 0.000 1.140 78 D CA 1.984 56.016 54.000 0.053 0.000 0.707 78 D CB -0.714 40.111 40.800 0.042 0.000 1.034 78 D HN 0.847 nan 8.370 nan 0.000 0.423 79 Q N -0.356 119.499 119.800 0.092 0.000 2.445 79 Q HA 0.692 5.032 4.340 0.001 0.000 0.281 79 Q C -0.542 175.547 176.000 0.148 0.000 1.101 79 Q CA -1.049 54.839 55.803 0.143 0.000 0.833 79 Q CB 2.050 30.882 28.738 0.157 0.000 1.416 79 Q HN 0.142 nan 8.270 nan 0.000 0.451 80 S N -0.055 115.777 115.700 0.219 0.000 2.549 80 S HA 0.234 4.705 4.470 0.001 0.000 0.297 80 S C 1.073 175.749 174.600 0.126 0.000 1.115 80 S CA -0.565 57.715 58.200 0.133 0.000 1.059 80 S CB 1.693 64.964 63.200 0.119 0.000 1.046 80 S HN 0.445 nan 8.310 nan 0.000 0.506 81 V N 1.637 121.494 119.914 -0.096 0.000 2.270 81 V HA -0.092 4.028 4.120 0.001 0.000 0.245 81 V C 0.099 175.918 176.094 -0.458 0.000 1.043 81 V CA 1.557 63.677 62.300 -0.300 0.000 1.014 81 V CB -0.518 30.860 31.823 -0.742 0.000 0.645 81 V HN 0.722 nan 8.190 nan 0.000 0.447 82 Y N 0.266 120.421 120.300 -0.242 0.000 2.403 82 Y HA 0.388 4.938 4.550 0.001 0.000 0.323 82 Y C -1.361 174.099 175.900 -0.734 0.000 1.226 82 Y CA -2.275 55.583 58.100 -0.402 0.000 1.235 82 Y CB 0.338 38.594 38.460 -0.340 0.000 1.248 82 Y HN -0.030 nan 8.280 nan 0.000 0.489 83 P HA -0.017 nan 4.420 nan 0.000 0.255 83 P C 0.443 177.535 177.300 -0.346 0.000 1.248 83 P CA 0.549 63.382 63.100 -0.445 0.000 0.807 83 P CB 0.027 31.487 31.700 -0.400 0.000 1.150 84 W N 1.886 123.116 121.300 -0.117 0.000 2.304 84 W HA -0.229 4.432 4.660 0.001 0.000 0.315 84 W C 2.606 179.023 176.519 -0.171 0.000 1.233 84 W CA 0.725 57.941 57.345 -0.214 0.000 1.261 84 W CB -1.603 27.631 29.460 -0.377 0.000 1.150 84 W HN -0.030 nan 8.180 nan 0.000 0.494 85 A N 0.797 123.586 122.820 -0.051 0.000 1.917 85 A HA -0.213 4.108 4.320 0.001 0.000 0.219 85 A C 1.956 179.485 177.584 -0.093 0.000 1.182 85 A CA 1.994 53.952 52.037 -0.131 0.000 0.633 85 A CB -1.109 17.675 19.000 -0.359 0.000 0.819 85 A HN 0.370 nan 8.150 nan 0.000 0.448 86 L N -0.854 120.389 121.223 0.033 0.000 2.046 86 L HA -0.262 4.078 4.340 0.001 0.000 0.208 86 L C 2.896 179.837 176.870 0.119 0.000 1.077 86 L CA 1.698 56.627 54.840 0.148 0.000 0.747 86 L CB -0.712 41.476 42.059 0.215 0.000 0.896 86 L HN 0.474 nan 8.230 nan 0.000 0.432 87 Q N -0.223 119.657 119.800 0.135 0.000 2.124 87 Q HA -0.256 4.084 4.340 0.001 0.000 0.202 87 Q C 2.238 178.158 176.000 -0.133 0.000 0.977 87 Q CA 1.479 57.397 55.803 0.192 0.000 0.850 87 Q CB -0.228 28.728 28.738 0.364 0.000 0.901 87 Q HN 0.614 nan 8.270 nan 0.000 0.429 88 Q N 0.505 120.139 119.800 -0.277 0.000 2.119 88 Q HA -0.096 4.245 4.340 0.001 0.000 0.201 88 Q C 2.148 177.771 176.000 -0.629 0.000 0.972 88 Q CA 0.812 56.141 55.803 -0.790 0.000 0.847 88 Q CB -0.061 27.974 28.738 -1.172 0.000 0.903 88 Q HN 0.364 nan 8.270 nan 0.000 0.433 89 L N 0.117 121.075 121.223 -0.441 0.000 1.988 89 L HA -0.094 4.246 4.340 0.001 0.000 0.207 89 L C 2.260 178.869 176.870 -0.435 0.000 1.071 89 L CA 1.548 56.109 54.840 -0.465 0.000 0.744 89 L CB -0.716 40.931 42.059 -0.686 0.000 0.893 89 L HN 0.291 nan 8.230 nan 0.000 0.433 90 G N -0.905 107.676 108.800 -0.365 0.000 2.469 90 G HA2 -0.337 3.623 3.960 0.001 0.000 0.220 90 G HA3 -0.337 3.623 3.960 0.001 0.000 0.220 90 G C 1.576 176.153 174.900 -0.538 0.000 1.136 90 G CA 0.837 45.807 45.100 -0.218 0.000 0.759 90 G HN 0.590 nan 8.290 nan 0.000 0.562 91 A N -0.018 122.327 122.820 -0.792 0.000 1.930 91 A HA 0.047 4.367 4.320 0.001 0.000 0.217 91 A C 2.517 180.131 177.584 0.050 0.000 1.175 91 A CA 2.283 54.070 52.037 -0.416 0.000 0.627 91 A CB -0.718 18.218 19.000 -0.106 0.000 0.815 91 A HN 0.288 nan 8.150 nan 0.000 0.443 92 T N 0.454 115.049 114.554 0.068 0.000 2.777 92 T HA -0.065 4.286 4.350 0.001 0.000 0.266 92 T C 1.762 176.595 174.700 0.223 0.000 1.040 92 T CA 1.443 63.672 62.100 0.215 0.000 1.141 92 T CB -0.398 68.552 68.868 0.137 0.000 0.868 92 T HN 0.448 nan 8.240 nan 0.000 0.444 93 I N 1.365 121.998 120.570 0.104 0.000 2.286 93 I HA -0.175 3.996 4.170 0.001 0.000 0.248 93 I C 2.611 178.833 176.117 0.175 0.000 1.115 93 I CA 1.306 62.692 61.300 0.143 0.000 1.392 93 I CB -0.408 37.677 38.000 0.142 0.000 1.065 93 I HN 0.308 nan 8.210 nan 0.000 0.418 94 D N 0.459 120.960 120.400 0.169 0.000 2.097 94 D HA -0.268 4.372 4.640 0.001 0.000 0.195 94 D C 2.059 178.478 176.300 0.198 0.000 0.989 94 D CA 1.309 55.421 54.000 0.186 0.000 0.827 94 D CB -0.147 40.783 40.800 0.216 0.000 0.966 94 D HN 0.420 nan 8.370 nan 0.000 0.456 95 W N 1.531 122.889 121.300 0.096 0.000 2.364 95 W HA -0.095 4.566 4.660 0.001 0.000 0.281 95 W C 2.122 178.724 176.519 0.138 0.000 1.219 95 W CA 0.990 58.398 57.345 0.105 0.000 1.220 95 W CB -0.311 29.205 29.460 0.094 0.000 1.127 95 W HN -0.004 nan 8.180 nan 0.000 0.556 96 I N -0.055 120.585 120.570 0.117 0.000 2.406 96 I HA -0.268 3.902 4.170 0.001 0.000 0.249 96 I C 2.748 178.834 176.117 -0.052 0.000 1.122 96 I CA 1.729 63.050 61.300 0.036 0.000 1.431 96 I CB -0.945 37.179 38.000 0.207 0.000 1.087 96 I HN 0.036 nan 8.210 nan 0.000 0.424 97 T N -1.507 113.047 114.554 -0.000 0.000 2.788 97 T HA -0.214 4.137 4.350 0.001 0.000 0.268 97 T C 1.947 176.590 174.700 -0.094 0.000 1.044 97 T CA 1.948 64.038 62.100 -0.016 0.000 1.139 97 T CB -1.039 67.849 68.868 0.033 0.000 0.867 97 T HN 0.472 nan 8.240 nan 0.000 0.454 98 T N -0.655 113.814 114.554 -0.143 0.000 2.915 98 T HA -0.037 4.314 4.350 0.001 0.000 0.269 98 T C 1.960 176.486 174.700 -0.290 0.000 1.071 98 T CA 0.736 62.724 62.100 -0.187 0.000 1.132 98 T CB -0.308 68.454 68.868 -0.176 0.000 0.878 98 T HN 0.315 nan 8.240 nan 0.000 0.479 99 Q N 0.226 119.781 119.800 -0.409 0.000 2.356 99 Q HA 0.450 4.791 4.340 0.001 0.000 0.205 99 Q C 2.556 178.313 176.000 -0.405 0.000 0.901 99 Q CA 0.695 56.224 55.803 -0.458 0.000 0.938 99 Q CB -0.215 28.166 28.738 -0.595 0.000 1.081 99 Q HN 0.693 nan 8.270 nan 0.000 0.517 100 A N 1.004 123.665 122.820 -0.266 0.000 1.884 100 A HA -0.243 4.078 4.320 0.001 0.000 0.219 100 A C 2.408 179.847 177.584 -0.241 0.000 1.197 100 A CA 2.293 54.214 52.037 -0.194 0.000 0.637 100 A CB -0.570 18.381 19.000 -0.083 0.000 0.827 100 A HN 0.321 nan 8.150 nan 0.000 0.450 101 S N -0.612 114.942 115.700 -0.242 0.000 2.371 101 S HA 0.084 4.554 4.470 0.001 0.000 0.224 101 S C 2.285 176.632 174.600 -0.422 0.000 1.029 101 S CA 0.990 59.043 58.200 -0.244 0.000 0.978 101 S CB -0.437 62.661 63.200 -0.170 0.000 0.833 101 S HN 0.830 nan 8.310 nan 0.000 0.466 102 A N 1.135 123.625 122.820 -0.549 0.000 1.972 102 A HA -0.116 4.205 4.320 0.001 0.000 0.219 102 A C 1.331 178.238 177.584 -1.129 0.000 1.169 102 A CA 1.193 52.765 52.037 -0.774 0.000 0.635 102 A CB -0.441 18.057 19.000 -0.837 0.000 0.810 102 A HN 0.581 nan 8.150 nan 0.000 0.446 103 H N -1.355 117.213 119.070 -0.837 0.000 2.512 103 H HA 0.140 4.697 4.556 0.001 0.000 0.276 103 H C -0.635 174.357 175.328 -0.561 0.000 1.126 103 H CA -0.099 55.411 56.048 -0.896 0.000 1.060 103 H CB -0.129 28.741 29.762 -1.487 0.000 1.646 103 H HN 0.636 nan 8.280 nan 0.000 0.571 104 H N -0.446 118.580 119.070 -0.072 0.000 2.604 104 H HA -0.122 4.434 4.556 0.001 0.000 0.324 104 H C -0.400 175.069 175.328 0.235 0.000 1.068 104 H CA 0.284 56.388 56.048 0.093 0.000 1.091 104 H CB -2.236 27.646 29.762 0.200 0.000 1.611 104 H HN 0.086 nan 8.280 nan 0.000 0.387 105 V N 2.034 122.031 119.914 0.138 0.000 2.417 105 V HA 0.088 4.208 4.120 0.001 0.000 0.291 105 V C 0.736 176.933 176.094 0.172 0.000 1.024 105 V CA -0.702 61.722 62.300 0.207 0.000 0.861 105 V CB 2.275 34.134 31.823 0.061 0.000 0.985 105 V HN 0.431 nan 8.190 nan 0.000 0.436 106 D N 3.649 124.178 120.400 0.214 0.000 2.374 106 D HA 0.086 4.727 4.640 0.001 0.000 0.240 106 D C 0.834 177.213 176.300 0.132 0.000 1.229 106 D CA -0.144 53.937 54.000 0.135 0.000 0.895 106 D CB 1.174 42.043 40.800 0.114 0.000 1.046 106 D HN 0.625 nan 8.370 nan 0.000 0.498 107 C N 2.986 122.345 119.300 0.098 0.000 2.539 107 C HA 0.033 4.493 4.460 0.001 0.000 0.271 107 C C 1.995 177.040 174.990 0.092 0.000 1.412 107 C CA -0.163 58.914 59.018 0.099 0.000 1.729 107 C CB -0.529 27.256 27.740 0.076 0.000 1.739 107 C HN 0.597 nan 8.230 nan 0.000 0.570 108 Q N 0.503 120.349 119.800 0.077 0.000 2.360 108 Q HA 0.142 4.483 4.340 0.001 0.000 0.202 108 Q C 0.823 176.865 176.000 0.069 0.000 0.915 108 Q CA 0.567 56.407 55.803 0.062 0.000 0.943 108 Q CB 0.062 28.823 28.738 0.039 0.000 1.064 108 Q HN 0.660 nan 8.270 nan 0.000 0.511 109 R N 0.397 120.954 120.500 0.095 0.000 2.782 109 R HA 0.417 4.758 4.340 0.001 0.000 0.293 109 R C -0.494 175.895 176.300 0.148 0.000 1.333 109 R CA -0.154 56.009 56.100 0.105 0.000 1.479 109 R CB 0.647 31.001 30.300 0.090 0.000 1.306 109 R HN 0.028 nan 8.270 nan 0.000 0.654 110 I N 2.143 122.811 120.570 0.164 0.000 2.342 110 I HA 0.329 4.500 4.170 0.001 0.000 0.291 110 I C 0.134 176.382 176.117 0.217 0.000 1.010 110 I CA -0.473 60.946 61.300 0.197 0.000 1.308 110 I CB 1.171 39.295 38.000 0.208 0.000 1.400 110 I HN 0.133 nan 8.210 nan 0.000 0.488 111 I N 6.909 127.603 120.570 0.206 0.000 2.465 111 I HA 0.389 4.560 4.170 0.001 0.000 0.291 111 I C -0.494 175.726 176.117 0.172 0.000 1.014 111 I CA -0.592 60.837 61.300 0.215 0.000 1.093 111 I CB 1.851 39.977 38.000 0.210 0.000 1.267 111 I HN 0.314 nan 8.210 nan 0.000 0.431 112 L N 5.558 126.871 121.223 0.150 0.000 2.309 112 L HA 0.808 5.148 4.340 0.001 0.000 0.282 112 L C -0.024 176.859 176.870 0.021 0.000 1.036 112 L CA -0.572 54.289 54.840 0.035 0.000 0.806 112 L CB 1.590 43.597 42.059 -0.087 0.000 1.220 112 L HN 0.676 nan 8.230 nan 0.000 0.429 113 A N 2.036 124.825 122.820 -0.051 0.000 2.359 113 A HA 0.838 5.158 4.320 0.001 0.000 0.303 113 A C -0.295 177.020 177.584 -0.448 0.000 1.066 113 A CA -0.349 51.574 52.037 -0.190 0.000 0.730 113 A CB 1.640 20.613 19.000 -0.046 0.000 1.211 113 A HN 0.765 nan 8.150 nan 0.000 0.439 114 G N 0.446 108.832 108.800 -0.690 0.000 2.519 114 G HA2 0.725 4.685 3.960 0.001 0.000 0.307 114 G HA3 0.725 4.685 3.960 0.001 0.000 0.307 114 G C -1.427 172.807 174.900 -1.109 0.000 1.266 114 G CA -0.515 44.166 45.100 -0.699 0.000 0.970 114 G HN 0.419 nan 8.290 nan 0.000 0.481 115 F N 0.748 120.520 119.950 -0.296 0.000 2.547 115 F HA 0.670 5.197 4.527 0.001 0.000 0.316 115 F C 0.984 176.519 175.800 -0.442 0.000 1.121 115 F CA -0.027 57.630 58.000 -0.571 0.000 0.911 115 F CB 2.000 40.739 39.000 -0.435 0.000 1.179 115 F HN 0.761 nan 8.300 nan 0.000 0.443 116 S N 2.214 117.690 115.700 -0.374 0.000 4.112 116 S HA -0.392 4.078 4.470 0.001 0.000 0.602 116 S C 1.819 176.277 174.600 -0.237 0.000 1.939 116 S CA 1.876 59.972 58.200 -0.172 0.000 4.230 116 S CB -1.393 61.790 63.200 -0.028 0.000 0.245 116 S HN 1.396 nan 8.310 nan 0.000 0.530 117 A N 0.954 123.556 122.820 -0.363 0.000 2.024 117 A HA 0.145 4.465 4.320 0.001 0.000 0.220 117 A C 2.497 179.810 177.584 -0.453 0.000 1.164 117 A CA 2.401 54.044 52.037 -0.658 0.000 0.643 117 A CB -1.565 16.667 19.000 -1.281 0.000 0.806 117 A HN 1.615 nan 8.150 nan 0.000 0.451 118 G N -0.836 107.807 108.800 -0.262 0.000 2.448 118 G HA2 0.123 4.083 3.960 0.001 0.000 0.218 118 G HA3 0.123 4.083 3.960 0.001 0.000 0.218 118 G C 1.430 176.180 174.900 -0.250 0.000 1.135 118 G CA 1.054 46.022 45.100 -0.221 0.000 0.784 118 G HN 0.663 nan 8.290 nan 0.000 0.543 119 G N -0.405 108.234 108.800 -0.268 0.000 2.432 119 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 119 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 119 G C 1.584 176.350 174.900 -0.223 0.000 1.135 119 G CA 1.079 45.989 45.100 -0.317 0.000 0.767 119 G HN 0.491 nan 8.290 nan 0.000 0.550 120 H N 0.424 119.402 119.070 -0.153 0.000 2.353 120 H HA -0.034 4.523 4.556 0.001 0.000 0.300 120 H C 2.615 177.947 175.328 0.006 0.000 1.090 120 H CA 1.542 57.574 56.048 -0.027 0.000 1.327 120 H CB 0.029 29.919 29.762 0.213 0.000 1.383 120 H HN 0.190 nan 8.280 nan 0.000 0.508 121 V N 0.446 120.423 119.914 0.104 0.000 2.295 121 V HA -0.216 3.904 4.120 0.001 0.000 0.246 121 V C 2.949 179.009 176.094 -0.057 0.000 1.049 121 V CA 1.464 63.797 62.300 0.054 0.000 1.024 121 V CB -0.657 31.020 31.823 -0.244 0.000 0.648 121 V HN 0.221 nan 8.190 nan 0.000 0.447 122 V N 0.308 120.129 119.914 -0.156 0.000 2.427 122 V HA -0.214 3.906 4.120 0.001 0.000 0.248 122 V C 2.677 178.684 176.094 -0.145 0.000 1.051 122 V CA 1.896 64.098 62.300 -0.162 0.000 1.048 122 V CB -1.087 30.608 31.823 -0.212 0.000 0.666 122 V HN 0.549 nan 8.190 nan 0.000 0.456 123 A N -0.218 122.443 122.820 -0.264 0.000 1.898 123 A HA -0.188 4.132 4.320 0.001 0.000 0.216 123 A C 2.406 179.862 177.584 -0.214 0.000 1.181 123 A CA 2.358 54.174 52.037 -0.369 0.000 0.620 123 A CB -0.885 17.669 19.000 -0.744 0.000 0.819 123 A HN 0.491 nan 8.150 nan 0.000 0.442 124 T N -1.601 112.804 114.554 -0.249 0.000 2.708 124 T HA -0.168 4.182 4.350 0.001 0.000 0.266 124 T C 1.798 176.470 174.700 -0.046 0.000 1.037 124 T CA 1.627 63.611 62.100 -0.194 0.000 1.146 124 T CB -0.473 68.232 68.868 -0.273 0.000 0.865 124 T HN 0.522 nan 8.240 nan 0.000 0.435 125 Y N 2.348 122.580 120.300 -0.113 0.000 2.315 125 Y HA -0.175 4.375 4.550 0.001 0.000 0.288 125 Y C 2.297 178.195 175.900 -0.003 0.000 1.154 125 Y CA 1.125 59.185 58.100 -0.067 0.000 1.229 125 Y CB -0.371 38.018 38.460 -0.118 0.000 0.980 125 Y HN 0.125 nan 8.280 nan 0.000 0.540 126 N N -0.204 118.559 118.700 0.105 0.000 2.331 126 N HA -0.067 4.674 4.740 0.001 0.000 0.180 126 N C 1.861 177.434 175.510 0.105 0.000 1.019 126 N CA 1.357 54.529 53.050 0.204 0.000 0.881 126 N CB -0.503 38.135 38.487 0.251 0.000 0.972 126 N HN 0.440 nan 8.380 nan 0.000 0.435 127 G N -1.045 107.772 108.800 0.028 0.000 2.510 127 G HA2 -0.009 3.952 3.960 0.001 0.000 0.212 127 G HA3 -0.009 3.952 3.960 0.001 0.000 0.212 127 G C 1.477 176.346 174.900 -0.052 0.000 1.151 127 G CA 0.349 45.441 45.100 -0.014 0.000 0.817 127 G HN 0.183 nan 8.290 nan 0.000 0.534 128 V N 1.602 121.465 119.914 -0.084 0.000 2.302 128 V HA 0.039 4.159 4.120 0.001 0.000 0.243 128 V C 3.159 179.170 176.094 -0.139 0.000 1.036 128 V CA 1.815 64.067 62.300 -0.080 0.000 1.020 128 V CB -0.655 31.126 31.823 -0.069 0.000 0.657 128 V HN 0.371 nan 8.190 nan 0.000 0.453 129 A N 0.556 123.169 122.820 -0.345 0.000 2.248 129 A HA -0.108 4.213 4.320 0.001 0.000 0.210 129 A C 2.059 179.560 177.584 -0.138 0.000 1.174 129 A CA 1.688 53.502 52.037 -0.371 0.000 0.750 129 A CB -0.747 17.678 19.000 -0.959 0.000 0.780 129 A HN 0.656 nan 8.150 nan 0.000 0.478 130 T N -3.143 111.358 114.554 -0.088 0.000 3.069 130 T HA 0.286 4.636 4.350 0.001 0.000 0.252 130 T C 0.339 175.014 174.700 -0.041 0.000 1.053 130 T CA -0.107 61.964 62.100 -0.048 0.000 0.964 130 T CB 0.003 68.853 68.868 -0.030 0.000 1.005 130 T HN 0.479 nan 8.240 nan 0.000 0.532 131 Q N 0.997 120.771 119.800 -0.043 0.000 2.290 131 Q HA 0.325 4.666 4.340 0.001 0.000 0.269 131 Q C -2.373 173.607 176.000 -0.033 0.000 1.016 131 Q CA -2.391 53.389 55.803 -0.037 0.000 0.754 131 Q CB 2.653 31.366 28.738 -0.042 0.000 1.247 131 Q HN -0.040 nan 8.270 nan 0.000 0.451 132 P HA -0.301 nan 4.420 nan 0.000 0.217 132 P C 0.877 178.150 177.300 -0.046 0.000 1.158 132 P CA 1.441 64.524 63.100 -0.028 0.000 0.887 132 P CB 0.384 32.070 31.700 -0.024 0.000 0.792 133 E N -0.696 119.470 120.200 -0.057 0.000 2.070 133 E HA -0.172 4.178 4.350 0.001 0.000 0.197 133 E C 2.068 178.602 176.600 -0.111 0.000 1.004 133 E CA 1.189 57.539 56.400 -0.083 0.000 0.805 133 E CB -0.696 28.957 29.700 -0.079 0.000 0.744 133 E HN 0.320 nan 8.360 nan 0.000 0.451 134 L N 0.025 121.201 121.223 -0.077 0.000 2.109 134 L HA -0.100 4.240 4.340 0.001 0.000 0.207 134 L C 2.632 179.494 176.870 -0.013 0.000 1.086 134 L CA 0.817 55.625 54.840 -0.053 0.000 0.760 134 L CB -0.358 41.714 42.059 0.021 0.000 0.910 134 L HN 0.012 nan 8.230 nan 0.000 0.437 135 R N -0.446 120.049 120.500 -0.010 0.000 2.096 135 R HA -0.107 4.234 4.340 0.001 0.000 0.235 135 R C 2.243 178.536 176.300 -0.011 0.000 1.127 135 R CA 1.793 57.910 56.100 0.029 0.000 0.968 135 R CB -0.441 29.877 30.300 0.031 0.000 0.861 135 R HN 0.319 nan 8.270 nan 0.000 0.440 136 T N 0.086 114.587 114.554 -0.088 0.000 2.896 136 T HA -0.051 4.300 4.350 0.001 0.000 0.263 136 T C 1.701 176.203 174.700 -0.329 0.000 1.050 136 T CA 0.734 62.736 62.100 -0.164 0.000 1.140 136 T CB -0.050 68.737 68.868 -0.136 0.000 0.877 136 T HN 0.226 nan 8.240 nan 0.000 0.457 137 R N -0.104 120.190 120.500 -0.343 0.000 2.115 137 R HA -0.053 4.288 4.340 0.001 0.000 0.230 137 R C 0.746 176.649 176.300 -0.661 0.000 1.111 137 R CA 1.261 57.038 56.100 -0.539 0.000 0.976 137 R CB -0.045 29.879 30.300 -0.625 0.000 0.870 137 R HN 0.369 nan 8.270 nan 0.000 0.445 138 Y N 0.078 120.276 120.300 -0.170 0.000 2.681 138 Y HA 0.232 4.782 4.550 0.001 0.000 0.267 138 Y C -0.688 175.278 175.900 0.110 0.000 1.166 138 Y CA -0.716 57.365 58.100 -0.032 0.000 1.209 138 Y CB -0.040 38.423 38.460 0.005 0.000 1.161 138 Y HN 0.072 nan 8.280 nan 0.000 0.534 139 H N 0.515 119.659 119.070 0.122 0.000 2.794 139 H HA -0.162 4.395 4.556 0.001 0.000 0.324 139 H C 0.176 175.607 175.328 0.171 0.000 1.037 139 H CA 0.984 57.077 56.048 0.076 0.000 1.062 139 H CB -1.377 28.418 29.762 0.055 0.000 1.622 139 H HN 0.464 nan 8.280 nan 0.000 0.371 140 L N 0.083 121.449 121.223 0.237 0.000 3.217 140 L HA 0.089 4.429 4.340 0.001 0.000 0.288 140 L C 1.474 178.484 176.870 0.232 0.000 1.202 140 L CA -0.187 54.879 54.840 0.378 0.000 1.027 140 L CB 0.410 42.721 42.059 0.419 0.000 1.427 140 L HN 0.120 nan 8.230 nan 0.000 0.600 141 D N 0.705 121.173 120.400 0.112 0.000 2.263 141 D HA -0.173 4.467 4.640 0.001 0.000 0.208 141 D C 1.649 178.020 176.300 0.120 0.000 0.971 141 D CA 1.515 55.569 54.000 0.090 0.000 0.867 141 D CB 0.004 40.823 40.800 0.032 0.000 0.929 141 D HN 0.678 nan 8.370 nan 0.000 0.492 142 H N -2.157 116.819 119.070 -0.156 0.000 2.553 142 H HA 0.076 4.632 4.556 0.001 0.000 0.265 142 H C -0.055 175.218 175.328 -0.091 0.000 0.964 142 H CA -0.430 55.532 56.048 -0.144 0.000 1.156 142 H CB -0.116 29.540 29.762 -0.177 0.000 1.411 142 H HN -0.047 nan 8.280 nan 0.000 0.558 143 Y N 2.222 122.581 120.300 0.099 0.000 2.309 143 Y HA 0.221 4.771 4.550 0.001 0.000 0.327 143 Y C 0.511 176.463 175.900 0.087 0.000 1.172 143 Y CA -0.992 57.117 58.100 0.015 0.000 1.280 143 Y CB 0.745 39.270 38.460 0.108 0.000 1.234 143 Y HN 0.249 nan 8.280 nan 0.000 0.512 144 Q N 1.119 121.064 119.800 0.242 0.000 2.205 144 Q HA 0.618 4.958 4.340 0.001 0.000 0.249 144 Q C 0.309 176.420 176.000 0.185 0.000 0.948 144 Q CA -0.109 55.799 55.803 0.174 0.000 0.895 144 Q CB 1.815 30.625 28.738 0.120 0.000 1.249 144 Q HN 0.939 nan 8.270 nan 0.000 0.458 145 G N 1.256 110.149 108.800 0.155 0.000 2.699 145 G HA2 -0.073 3.888 3.960 0.001 0.000 0.686 145 G HA3 -0.073 3.888 3.960 0.001 0.000 0.686 145 G C -1.196 173.820 174.900 0.194 0.000 1.301 145 G CA -0.279 44.916 45.100 0.158 0.000 0.816 145 G HN 0.739 nan 8.290 nan 0.000 0.595 146 Q N -0.325 119.588 119.800 0.188 0.000 2.435 146 Q HA 0.641 4.981 4.340 0.001 0.000 0.282 146 Q C -0.317 175.820 176.000 0.228 0.000 1.020 146 Q CA -1.136 54.799 55.803 0.219 0.000 0.820 146 Q CB 1.632 30.435 28.738 0.108 0.000 1.436 146 Q HN 1.220 nan 8.270 nan 0.000 0.395 147 H N 0.147 119.332 119.070 0.192 0.000 2.505 147 H HA 0.645 5.202 4.556 0.001 0.000 0.355 147 H C -0.329 175.085 175.328 0.143 0.000 1.179 147 H CA -0.137 56.015 56.048 0.173 0.000 1.343 147 H CB 1.579 31.464 29.762 0.204 0.000 1.501 147 H HN 0.826 nan 8.280 nan 0.000 0.569 148 A N 1.143 124.039 122.820 0.126 0.000 2.140 148 A HA 0.593 4.913 4.320 0.001 0.000 0.209 148 A C 0.856 178.510 177.584 0.117 0.000 1.181 148 A CA 0.655 52.724 52.037 0.053 0.000 0.824 148 A CB 0.074 19.114 19.000 0.067 0.000 0.879 148 A HN 1.105 nan 8.150 nan 0.000 0.480 149 A N -0.900 122.081 122.820 0.268 0.000 2.483 149 A HA 0.638 4.958 4.320 0.001 0.000 0.294 149 A C -1.230 176.614 177.584 0.433 0.000 1.077 149 A CA 0.016 52.277 52.037 0.373 0.000 0.633 149 A CB 0.064 19.280 19.000 0.359 0.000 1.318 149 A HN 1.112 nan 8.150 nan 0.000 0.455 150 I N -2.205 118.622 120.570 0.429 0.000 2.994 150 I HA 0.867 5.038 4.170 0.001 0.000 0.306 150 I C -1.442 174.856 176.117 0.302 0.000 1.195 150 I CA -1.118 60.356 61.300 0.291 0.000 1.001 150 I CB 2.207 40.316 38.000 0.180 0.000 1.244 150 I HN 0.541 nan 8.210 nan 0.000 0.437 151 I N 4.325 125.015 120.570 0.199 0.000 2.499 151 I HA 0.475 4.645 4.170 0.001 0.000 0.288 151 I C -1.185 174.941 176.117 0.015 0.000 1.048 151 I CA -0.569 60.892 61.300 0.268 0.000 1.062 151 I CB 2.169 40.397 38.000 0.379 0.000 1.238 151 I HN 0.421 nan 8.210 nan 0.000 0.426 152 L N 5.629 126.842 121.223 -0.017 0.000 2.381 152 L HA 0.718 5.059 4.340 0.001 0.000 0.274 152 L C 0.103 176.559 176.870 -0.689 0.000 0.988 152 L CA -0.591 54.028 54.840 -0.368 0.000 0.824 152 L CB 2.017 43.876 42.059 -0.333 0.000 1.263 152 L HN 0.651 nan 8.230 nan 0.000 0.410 153 G N 1.499 109.591 108.800 -1.181 0.000 2.478 153 G HA2 0.461 4.421 3.960 0.001 0.000 0.317 153 G HA3 0.461 4.421 3.960 0.001 0.000 0.317 153 G C -0.427 173.514 174.900 -1.600 0.000 1.259 153 G CA -0.558 43.253 45.100 -2.148 0.000 0.933 153 G HN 0.754 nan 8.290 nan 0.000 0.478 154 Y N -0.679 119.155 120.300 -0.777 0.000 2.958 154 Y HA -0.198 4.352 4.550 0.001 0.000 0.212 154 Y C -2.177 173.549 175.900 -0.290 0.000 1.168 154 Y CA -0.818 57.047 58.100 -0.391 0.000 0.896 154 Y CB -1.999 36.288 38.460 -0.289 0.000 1.183 154 Y HN 0.447 nan 8.280 nan 0.000 0.476 155 P HA 0.310 nan 4.420 nan 0.000 0.282 155 P C -0.082 177.132 177.300 -0.142 0.000 1.249 155 P CA -0.395 62.526 63.100 -0.299 0.000 0.806 155 P CB 2.380 33.854 31.700 -0.377 0.000 0.984 156 V N 5.050 124.926 119.914 -0.065 0.000 2.432 156 V HA 0.058 4.179 4.120 0.001 0.000 0.271 156 V C 1.479 177.656 176.094 0.138 0.000 1.046 156 V CA 0.094 62.445 62.300 0.086 0.000 0.945 156 V CB 0.617 32.558 31.823 0.198 0.000 0.992 156 V HN 0.486 nan 8.190 nan 0.000 0.471 157 I N 1.633 122.270 120.570 0.111 0.000 3.366 157 I HA 0.254 4.424 4.170 0.001 0.000 0.267 157 I C 0.731 176.960 176.117 0.186 0.000 1.149 157 I CA 0.790 62.116 61.300 0.044 0.000 1.436 157 I CB -0.023 37.955 38.000 -0.037 0.000 1.379 157 I HN 0.557 nan 8.210 nan 0.000 0.460 158 D N 1.818 122.314 120.400 0.161 0.000 2.256 158 D HA 0.260 4.901 4.640 0.001 0.000 0.240 158 D C 0.540 176.895 176.300 0.091 0.000 1.062 158 D CA -0.273 53.814 54.000 0.144 0.000 0.832 158 D CB 1.956 42.809 40.800 0.087 0.000 1.135 158 D HN 0.003 nan 8.370 nan 0.000 0.484 159 L N 3.283 124.521 121.223 0.026 0.000 2.713 159 L HA 0.035 4.375 4.340 0.001 0.000 0.245 159 L C 1.185 177.875 176.870 -0.299 0.000 1.169 159 L CA 0.493 55.217 54.840 -0.193 0.000 0.962 159 L CB -0.465 41.362 42.059 -0.386 0.000 1.161 159 L HN 0.491 nan 8.230 nan 0.000 0.427 160 T N -6.417 108.043 114.554 -0.156 0.000 3.326 160 T HA 0.226 4.576 4.350 0.001 0.000 0.302 160 T C 0.709 175.371 174.700 -0.063 0.000 0.908 160 T CA 0.292 62.296 62.100 -0.160 0.000 0.933 160 T CB 0.428 69.201 68.868 -0.158 0.000 1.194 160 T HN 0.088 nan 8.240 nan 0.000 0.585 161 A N 0.565 123.375 122.820 -0.017 0.000 2.833 161 A HA 0.828 5.149 4.320 0.001 0.000 0.293 161 A C 1.577 179.181 177.584 0.033 0.000 1.338 161 A CA 0.278 52.324 52.037 0.015 0.000 0.959 161 A CB -1.066 17.954 19.000 0.034 0.000 1.094 161 A HN 1.273 nan 8.150 nan 0.000 0.569 162 G N -0.739 108.074 108.800 0.022 0.000 3.435 162 G HA2 -0.097 3.864 3.960 0.001 0.000 0.197 162 G HA3 -0.097 3.864 3.960 0.001 0.000 0.197 162 G C -0.124 174.839 174.900 0.105 0.000 1.497 162 G CA 0.015 45.151 45.100 0.060 0.000 1.043 162 G HN 0.840 nan 8.290 nan 0.000 0.466 163 F N 5.360 125.295 119.950 -0.026 0.000 2.482 163 F HA 0.757 5.285 4.527 0.001 0.000 0.331 163 F C -2.092 173.683 175.800 -0.041 0.000 1.115 163 F CA -2.436 55.551 58.000 -0.021 0.000 0.955 163 F CB 2.316 41.315 39.000 -0.002 0.000 1.136 163 F HN 0.156 nan 8.300 nan 0.000 0.452 164 P HA 0.131 nan 4.420 nan 0.000 0.277 164 P C 0.225 177.336 177.300 -0.315 0.000 1.271 164 P CA -0.035 62.522 63.100 -0.906 0.000 0.795 164 P CB 0.813 32.024 31.700 -0.814 0.000 1.101 165 T N -4.175 110.277 114.554 -0.171 0.000 3.043 165 T HA 0.029 4.379 4.350 0.001 0.000 0.263 165 T C 0.887 175.525 174.700 -0.103 0.000 1.094 165 T CA 0.865 62.917 62.100 -0.079 0.000 1.127 165 T CB -0.944 67.916 68.868 -0.013 0.000 0.905 165 T HN 0.633 nan 8.240 nan 0.000 0.490 166 T N -0.393 114.079 114.554 -0.137 0.000 2.863 166 T HA 0.550 4.901 4.350 0.001 0.000 0.285 166 T C 1.248 175.846 174.700 -0.171 0.000 1.009 166 T CA -0.148 61.878 62.100 -0.122 0.000 0.989 166 T CB 2.033 70.850 68.868 -0.084 0.000 1.004 166 T HN 0.124 nan 8.240 nan 0.000 0.455 167 S N 1.927 117.533 115.700 -0.156 0.000 2.419 167 S HA -0.068 4.403 4.470 0.001 0.000 0.233 167 S C 2.314 176.822 174.600 -0.153 0.000 1.016 167 S CA 0.623 58.706 58.200 -0.194 0.000 0.974 167 S CB -0.940 62.176 63.200 -0.139 0.000 0.786 167 S HN 1.053 nan 8.310 nan 0.000 0.492 168 A N 2.091 124.850 122.820 -0.102 0.000 1.902 168 A HA 0.321 4.641 4.320 0.001 0.000 0.217 168 A C 2.516 180.048 177.584 -0.085 0.000 1.181 168 A CA 1.615 53.612 52.037 -0.068 0.000 0.623 168 A CB -1.394 17.579 19.000 -0.044 0.000 0.818 168 A HN 0.869 nan 8.150 nan 0.000 0.443 169 A N -0.670 122.077 122.820 -0.121 0.000 2.014 169 A HA -0.059 4.261 4.320 0.001 0.000 0.218 169 A C 2.187 179.650 177.584 -0.201 0.000 1.163 169 A CA 1.411 53.364 52.037 -0.139 0.000 0.652 169 A CB -0.428 18.471 19.000 -0.167 0.000 0.808 169 A HN 0.563 nan 8.150 nan 0.000 0.449 170 R N 0.206 120.548 120.500 -0.263 0.000 2.061 170 R HA -0.114 4.227 4.340 0.001 0.000 0.230 170 R C 1.572 177.745 176.300 -0.211 0.000 1.140 170 R CA 1.618 57.502 56.100 -0.361 0.000 0.940 170 R CB -0.340 29.624 30.300 -0.559 0.000 0.839 170 R HN 0.530 nan 8.270 nan 0.000 0.429 171 N N 0.698 119.337 118.700 -0.102 0.000 2.289 171 N HA -0.197 4.544 4.740 0.001 0.000 0.184 171 N C 1.702 177.231 175.510 0.031 0.000 1.016 171 N CA 0.995 54.082 53.050 0.062 0.000 0.872 171 N CB -0.163 38.374 38.487 0.084 0.000 0.973 171 N HN 0.307 nan 8.380 nan 0.000 0.433 172 Q N 1.312 121.099 119.800 -0.023 0.000 2.119 172 Q HA 0.069 4.410 4.340 0.001 0.000 0.201 172 Q C 1.952 177.933 176.000 -0.031 0.000 0.972 172 Q CA 0.963 56.759 55.803 -0.011 0.000 0.847 172 Q CB -0.196 28.530 28.738 -0.020 0.000 0.903 172 Q HN 0.388 nan 8.270 nan 0.000 0.433 173 I N -1.017 119.493 120.570 -0.101 0.000 2.252 173 I HA -0.099 4.071 4.170 0.001 0.000 0.245 173 I C 0.701 176.774 176.117 -0.074 0.000 1.102 173 I CA 1.293 62.473 61.300 -0.200 0.000 1.385 173 I CB 0.109 37.880 38.000 -0.382 0.000 1.064 173 I HN 0.173 nan 8.210 nan 0.000 0.414 174 T N -1.124 113.455 114.554 0.041 0.000 3.168 174 T HA 0.107 4.458 4.350 0.001 0.000 0.373 174 T C 0.312 175.151 174.700 0.232 0.000 1.681 174 T CA -0.172 62.002 62.100 0.122 0.000 1.135 174 T CB 1.021 69.989 68.868 0.167 0.000 1.477 174 T HN 0.199 nan 8.240 nan 0.000 0.480 175 T N -0.117 114.515 114.554 0.131 0.000 3.122 175 T HA 0.265 4.615 4.350 0.001 0.000 0.250 175 T C 0.233 174.901 174.700 -0.053 0.000 1.067 175 T CA -0.109 62.064 62.100 0.121 0.000 0.966 175 T CB 0.003 68.911 68.868 0.068 0.000 1.002 175 T HN 0.460 nan 8.240 nan 0.000 0.542 176 D N 1.430 121.758 120.400 -0.120 0.000 2.479 176 D HA 0.526 5.166 4.640 0.001 0.000 0.218 176 D C 1.298 177.196 176.300 -0.670 0.000 1.131 176 D CA -0.296 53.534 54.000 -0.284 0.000 0.916 176 D CB 1.037 41.745 40.800 -0.154 0.000 1.022 176 D HN 0.248 nan 8.370 nan 0.000 0.515 177 A N 4.318 126.446 122.820 -1.153 0.000 2.076 177 A HA -0.191 4.129 4.320 0.001 0.000 0.220 177 A C 2.064 179.152 177.584 -0.826 0.000 1.160 177 A CA 1.059 51.916 52.037 -1.966 0.000 0.653 177 A CB -0.301 17.639 19.000 -1.767 0.000 0.801 177 A HN 0.586 nan 8.150 nan 0.000 0.455 178 R N -0.542 119.674 120.500 -0.473 0.000 2.241 178 R HA 0.027 4.368 4.340 0.001 0.000 0.224 178 R C 0.725 176.922 176.300 -0.172 0.000 1.101 178 R CA 1.030 56.991 56.100 -0.231 0.000 0.995 178 R CB -0.232 29.987 30.300 -0.134 0.000 0.870 178 R HN 0.525 nan 8.270 nan 0.000 0.463 179 L N -0.754 120.328 121.223 -0.234 0.000 2.857 179 L HA 0.140 4.480 4.340 0.001 0.000 0.249 179 L C 0.899 177.785 176.870 0.027 0.000 1.172 179 L CA -0.636 54.073 54.840 -0.217 0.000 0.980 179 L CB 0.105 41.881 42.059 -0.473 0.000 1.299 179 L HN 0.177 nan 8.230 nan 0.000 0.535 180 W N 1.485 122.735 121.300 -0.083 0.000 2.407 180 W HA 0.108 4.768 4.660 0.000 0.000 0.305 180 W C 1.285 177.861 176.519 0.094 0.000 1.196 180 W CA -0.127 57.204 57.345 -0.024 0.000 1.311 180 W CB -0.232 29.204 29.460 -0.040 0.000 1.135 180 W HN 0.017 nan 8.180 nan 0.000 0.514 181 A N -0.055 122.931 122.820 0.277 0.000 2.322 181 A HA 0.647 4.968 4.320 0.001 0.000 0.327 181 A C 1.070 178.692 177.584 0.064 0.000 1.394 181 A CA 0.217 52.355 52.037 0.169 0.000 0.921 181 A CB 0.609 19.691 19.000 0.137 0.000 1.153 181 A HN 0.101 nan 8.150 nan 0.000 0.523 182 A N 2.181 124.992 122.820 -0.016 0.000 1.933 182 A HA -0.183 4.137 4.320 0.001 0.000 0.218 182 A C 2.121 179.761 177.584 0.093 0.000 1.175 182 A CA 1.710 53.692 52.037 -0.092 0.000 0.628 182 A CB -0.364 18.436 19.000 -0.334 0.000 0.814 182 A HN 0.920 nan 8.150 nan 0.000 0.444 183 Q N 0.295 120.196 119.800 0.168 0.000 2.135 183 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 183 Q C 1.305 177.321 176.000 0.026 0.000 0.981 183 Q CA 1.661 57.561 55.803 0.162 0.000 0.856 183 Q CB -0.541 28.262 28.738 0.110 0.000 0.902 183 Q HN 0.643 nan 8.270 nan 0.000 0.425 184 R N 0.385 120.901 120.500 0.026 0.000 2.535 184 R HA 0.211 4.551 4.340 0.001 0.000 0.233 184 R C 1.015 177.294 176.300 -0.034 0.000 1.202 184 R CA 0.079 56.178 56.100 -0.002 0.000 1.205 184 R CB 0.026 30.334 30.300 0.014 0.000 1.153 184 R HN 0.330 nan 8.270 nan 0.000 0.512 185 L N -0.923 120.271 121.223 -0.048 0.000 2.993 185 L HA 0.173 4.514 4.340 0.001 0.000 0.264 185 L C 0.011 176.808 176.870 -0.122 0.000 1.154 185 L CA -0.125 54.673 54.840 -0.070 0.000 0.972 185 L CB 1.093 43.123 42.059 -0.049 0.000 1.373 185 L HN -0.127 nan 8.230 nan 0.000 0.564 186 V N 1.726 121.540 119.914 -0.166 0.000 2.540 186 V HA 0.120 4.240 4.120 0.001 0.000 0.297 186 V C 0.620 176.373 176.094 -0.568 0.000 1.024 186 V CA 0.569 62.698 62.300 -0.285 0.000 1.105 186 V CB 0.525 32.147 31.823 -0.335 0.000 0.938 186 V HN 0.451 nan 8.190 nan 0.000 0.482 187 T N 2.731 117.032 114.554 -0.422 0.000 2.883 187 T HA 0.472 4.822 4.350 0.001 0.000 0.296 187 T C -2.316 172.290 174.700 -0.157 0.000 1.117 187 T CA -2.027 59.821 62.100 -0.420 0.000 1.006 187 T CB 2.114 70.869 68.868 -0.188 0.000 1.191 187 T HN 0.284 nan 8.240 nan 0.000 0.508 188 P HA 0.000 nan 4.420 nan 0.000 0.222 188 P C 1.243 178.551 177.300 0.014 0.000 1.142 188 P CA 1.134 64.268 63.100 0.057 0.000 0.788 188 P CB -0.181 31.566 31.700 0.079 0.000 0.767 189 A N -1.584 121.227 122.820 -0.014 0.000 2.123 189 A HA 0.068 4.389 4.320 0.001 0.000 0.214 189 A C 1.283 178.858 177.584 -0.014 0.000 1.152 189 A CA 0.321 52.349 52.037 -0.016 0.000 0.728 189 A CB -0.764 18.221 19.000 -0.024 0.000 0.814 189 A HN 0.099 nan 8.150 nan 0.000 0.464 190 S N 1.356 117.046 115.700 -0.016 0.000 2.559 190 S HA 0.159 4.630 4.470 0.001 0.000 0.282 190 S C 0.361 174.989 174.600 0.047 0.000 1.336 190 S CA -0.029 58.183 58.200 0.020 0.000 1.037 190 S CB 0.359 63.563 63.200 0.006 0.000 0.853 190 S HN 0.381 nan 8.310 nan 0.000 0.523 191 K N 2.064 122.517 120.400 0.088 0.000 2.126 191 K HA 0.366 4.687 4.320 0.001 0.000 0.257 191 K C -2.524 174.196 176.600 0.200 0.000 1.007 191 K CA -2.308 54.038 56.287 0.098 0.000 0.928 191 K CB -0.282 32.242 32.500 0.040 0.000 1.013 191 K HN 0.287 nan 8.250 nan 0.000 0.473 192 P HA 0.036 nan 4.420 nan 0.000 0.267 192 P C -1.224 176.414 177.300 0.563 0.000 1.200 192 P CA 0.242 63.584 63.100 0.403 0.000 0.772 192 P CB 0.614 32.548 31.700 0.391 0.000 0.855 193 A N 2.750 125.854 122.820 0.473 0.000 2.449 193 A HA 0.663 4.984 4.320 0.001 0.000 0.302 193 A C -1.711 175.739 177.584 -0.223 0.000 1.048 193 A CA -0.461 51.727 52.037 0.252 0.000 0.708 193 A CB 0.849 19.995 19.000 0.242 0.000 1.274 193 A HN 0.456 nan 8.150 nan 0.000 0.410 194 F N 3.085 122.727 119.950 -0.512 0.000 2.403 194 F HA 0.617 5.145 4.527 0.001 0.000 0.355 194 F C -0.900 174.839 175.800 -0.101 0.000 1.119 194 F CA -0.492 57.107 58.000 -0.668 0.000 1.007 194 F CB 1.404 39.928 39.000 -0.793 0.000 1.194 194 F HN 0.361 nan 8.300 nan 0.000 0.443 195 V N 6.289 125.998 119.914 -0.342 0.000 2.513 195 V HA 0.503 4.624 4.120 0.001 0.000 0.299 195 V C -1.080 175.039 176.094 0.042 0.000 1.035 195 V CA -0.697 61.559 62.300 -0.074 0.000 0.889 195 V CB 1.386 33.174 31.823 -0.059 0.000 0.988 195 V HN 0.824 nan 8.190 nan 0.000 0.440 196 W N 4.262 125.539 121.300 -0.037 0.000 3.137 196 W HA 0.809 5.470 4.660 0.001 0.000 0.324 196 W C -1.334 175.236 176.519 0.085 0.000 1.253 196 W CA -0.581 56.762 57.345 -0.002 0.000 1.183 196 W CB 1.408 30.960 29.460 0.154 0.000 1.424 196 W HN 0.735 nan 8.180 nan 0.000 0.566 197 Q N 1.651 121.470 119.800 0.032 0.000 2.721 197 Q HA 0.357 4.697 4.340 0.001 0.000 0.282 197 Q C -1.293 174.846 176.000 0.232 0.000 0.932 197 Q CA -0.486 55.328 55.803 0.018 0.000 0.816 197 Q CB 1.799 30.529 28.738 -0.013 0.000 1.506 197 Q HN 0.779 nan 8.270 nan 0.000 0.399 198 T N -1.021 113.655 114.554 0.204 0.000 2.909 198 T HA 0.695 5.046 4.350 0.001 0.000 0.286 198 T C 0.742 175.498 174.700 0.095 0.000 1.002 198 T CA 0.076 62.293 62.100 0.195 0.000 1.074 198 T CB 1.486 70.441 68.868 0.145 0.000 0.984 198 T HN 0.674 nan 8.240 nan 0.000 0.495 199 A N 1.403 124.273 122.820 0.083 0.000 2.208 199 A HA 0.193 4.513 4.320 0.001 0.000 0.209 199 A C 2.067 179.673 177.584 0.037 0.000 1.161 199 A CA 0.840 52.906 52.037 0.049 0.000 0.782 199 A CB -0.655 18.369 19.000 0.039 0.000 0.816 199 A HN 0.892 nan 8.150 nan 0.000 0.477 200 T N -0.729 113.847 114.554 0.036 0.000 3.145 200 T HA 0.130 4.481 4.350 0.001 0.000 0.255 200 T C -0.180 174.518 174.700 -0.002 0.000 1.039 200 T CA -0.210 61.901 62.100 0.018 0.000 0.928 200 T CB -0.714 68.165 68.868 0.019 0.000 1.029 200 T HN 0.430 nan 8.240 nan 0.000 0.554 201 D N 0.873 121.269 120.400 -0.007 0.000 2.325 201 D HA 0.195 4.835 4.640 0.001 0.000 0.251 201 D C 1.005 177.290 176.300 -0.025 0.000 1.196 201 D CA -0.009 53.968 54.000 -0.037 0.000 0.866 201 D CB 1.045 41.815 40.800 -0.050 0.000 1.101 201 D HN 0.281 nan 8.370 nan 0.000 0.476 202 E N 0.913 121.093 120.200 -0.033 0.000 2.216 202 E HA -0.075 4.276 4.350 0.001 0.000 0.192 202 E C 1.969 178.555 176.600 -0.022 0.000 0.973 202 E CA 0.431 56.820 56.400 -0.018 0.000 0.851 202 E CB 0.274 29.965 29.700 -0.014 0.000 0.804 202 E HN 0.525 nan 8.360 nan 0.000 0.477 203 S N 0.208 115.876 115.700 -0.054 0.000 2.359 203 S HA -0.113 4.358 4.470 0.001 0.000 0.224 203 S C 1.115 175.662 174.600 -0.089 0.000 1.035 203 S CA 0.646 58.797 58.200 -0.082 0.000 1.018 203 S CB -0.138 62.982 63.200 -0.133 0.000 0.876 203 S HN 0.120 nan 8.310 nan 0.000 0.448 204 V N 3.521 123.393 119.914 -0.070 0.000 2.409 204 V HA 0.471 4.591 4.120 0.001 0.000 0.290 204 V C -3.005 173.096 176.094 0.010 0.000 1.017 204 V CA -2.645 59.635 62.300 -0.033 0.000 0.841 204 V CB 1.469 33.260 31.823 -0.054 0.000 1.003 204 V HN 0.056 nan 8.190 nan 0.000 0.426 205 P HA 0.114 nan 4.420 nan 0.000 0.258 205 P C -2.240 175.082 177.300 0.037 0.000 1.172 205 P CA -0.611 62.511 63.100 0.037 0.000 0.762 205 P CB 0.241 31.968 31.700 0.046 0.000 0.764 206 P HA -0.161 nan 4.420 nan 0.000 0.221 206 P C 1.494 178.833 177.300 0.065 0.000 1.145 206 P CA 0.764 63.901 63.100 0.062 0.000 0.795 206 P CB -0.191 31.548 31.700 0.065 0.000 0.775 207 I N -0.062 120.536 120.570 0.046 0.000 2.335 207 I HA -0.228 3.942 4.170 0.001 0.000 0.251 207 I C 1.662 177.790 176.117 0.019 0.000 1.129 207 I CA 1.559 62.879 61.300 0.034 0.000 1.402 207 I CB -1.037 36.980 38.000 0.029 0.000 1.069 207 I HN 0.043 nan 8.210 nan 0.000 0.424 208 N N 0.450 119.164 118.700 0.023 0.000 2.061 208 N HA -0.175 4.565 4.740 0.001 0.000 0.193 208 N C 1.834 177.331 175.510 -0.022 0.000 1.030 208 N CA 1.990 55.048 53.050 0.014 0.000 0.856 208 N CB -0.052 38.448 38.487 0.022 0.000 1.023 208 N HN 0.348 nan 8.380 nan 0.000 0.424 209 S N 1.774 117.448 115.700 -0.043 0.000 2.348 209 S HA -0.061 4.410 4.470 0.001 0.000 0.221 209 S C 2.282 176.702 174.600 -0.301 0.000 1.033 209 S CA 0.752 58.865 58.200 -0.147 0.000 1.010 209 S CB -0.578 62.610 63.200 -0.020 0.000 0.891 209 S HN 0.230 nan 8.310 nan 0.000 0.442 210 L N 1.350 122.445 121.223 -0.213 0.000 1.997 210 L HA -0.259 4.081 4.340 0.001 0.000 0.216 210 L C 2.557 179.333 176.870 -0.157 0.000 1.074 210 L CA 1.610 56.324 54.840 -0.210 0.000 0.763 210 L CB -0.586 41.455 42.059 -0.030 0.000 0.890 210 L HN 0.285 nan 8.230 nan 0.000 0.434 211 K N -1.151 119.208 120.400 -0.068 0.000 2.059 211 K HA -0.283 4.037 4.320 0.001 0.000 0.212 211 K C 2.103 178.686 176.600 -0.030 0.000 1.050 211 K CA 2.174 58.444 56.287 -0.028 0.000 0.927 211 K CB -0.471 32.038 32.500 0.015 0.000 0.714 211 K HN 0.185 nan 8.250 nan 0.000 0.447 212 Y N 1.148 121.352 120.300 -0.160 0.000 2.163 212 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 212 Y C 2.038 177.824 175.900 -0.190 0.000 1.136 212 Y CA 1.009 59.012 58.100 -0.162 0.000 1.147 212 Y CB -0.257 38.095 38.460 -0.180 0.000 0.987 212 Y HN -0.229 nan 8.280 nan 0.000 0.509 213 V N 1.129 120.885 119.914 -0.262 0.000 2.392 213 V HA -0.329 3.791 4.120 0.001 0.000 0.249 213 V C 2.483 178.417 176.094 -0.267 0.000 1.059 213 V CA 2.200 64.288 62.300 -0.353 0.000 1.051 213 V CB -0.772 30.710 31.823 -0.569 0.000 0.658 213 V HN 0.482 nan 8.190 nan 0.000 0.455 214 Q N 0.892 120.567 119.800 -0.209 0.000 1.993 214 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 214 Q C 1.532 177.458 176.000 -0.123 0.000 0.984 214 Q CA 1.782 57.505 55.803 -0.133 0.000 0.837 214 Q CB -0.533 28.150 28.738 -0.092 0.000 0.902 214 Q HN 0.600 nan 8.270 nan 0.000 0.423 218 Q N 0.814 120.583 119.800 -0.053 0.000 2.084 218 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 218 Q C 1.236 177.130 176.000 -0.175 0.000 0.978 218 Q CA 1.977 57.714 55.803 -0.110 0.000 0.844 218 Q CB -0.073 28.588 28.738 -0.128 0.000 0.898 218 Q HN 0.547 nan 8.270 nan 0.000 0.426 219 H N 0.502 119.531 119.070 -0.068 0.000 2.607 219 H HA 0.204 4.760 4.556 0.001 0.000 0.288 219 H C -0.394 174.911 175.328 -0.038 0.000 1.058 219 H CA 0.358 56.374 56.048 -0.052 0.000 1.178 219 H CB -0.271 29.454 29.762 -0.061 0.000 1.340 219 H HN 0.278 nan 8.280 nan 0.000 0.591 220 Q N -0.671 119.143 119.800 0.023 0.000 2.435 220 Q HA -0.156 4.184 4.340 0.001 0.000 0.312 220 Q C -0.897 175.128 176.000 0.043 0.000 1.333 220 Q CA 0.260 56.076 55.803 0.022 0.000 0.883 220 Q CB -1.732 27.012 28.738 0.011 0.000 1.170 220 Q HN 0.222 nan 8.270 nan 0.000 0.443 221 V N 0.291 120.232 119.914 0.045 0.000 2.398 221 V HA 0.605 4.725 4.120 0.001 0.000 0.286 221 V C 0.721 176.866 176.094 0.085 0.000 1.026 221 V CA -0.257 62.078 62.300 0.059 0.000 0.868 221 V CB 1.693 33.540 31.823 0.040 0.000 0.982 221 V HN 0.483 nan 8.190 nan 0.000 0.443 222 A N 3.841 126.739 122.820 0.130 0.000 2.584 222 A HA 0.421 4.742 4.320 0.001 0.000 0.239 222 A C 0.452 178.202 177.584 0.277 0.000 1.043 222 A CA 1.103 53.265 52.037 0.208 0.000 0.756 222 A CB 0.037 19.180 19.000 0.238 0.000 0.963 222 A HN 0.974 nan 8.150 nan 0.000 0.511 223 T N 0.150 114.847 114.554 0.238 0.000 2.792 223 T HA 0.697 5.048 4.350 0.001 0.000 0.303 223 T C -1.273 173.424 174.700 -0.005 0.000 1.310 223 T CA 0.224 62.390 62.100 0.109 0.000 1.007 223 T CB 1.496 70.354 68.868 -0.017 0.000 1.335 223 T HN 2.114 nan 8.240 nan 0.000 0.504 224 A N 2.339 124.985 122.820 -0.291 0.000 2.466 224 A HA 0.634 4.955 4.320 0.001 0.000 0.284 224 A C -2.114 175.103 177.584 -0.612 0.000 1.049 224 A CA -0.480 51.274 52.037 -0.471 0.000 0.760 224 A CB 0.979 19.587 19.000 -0.654 0.000 1.274 224 A HN 0.760 nan 8.150 nan 0.000 0.412 225 Y N 3.320 123.183 120.300 -0.729 0.000 2.364 225 Y HA 0.650 5.200 4.550 0.001 0.000 0.340 225 Y C -0.775 174.622 175.900 -0.838 0.000 0.975 225 Y CA -1.224 56.496 58.100 -0.632 0.000 1.089 225 Y CB 1.263 39.511 38.460 -0.354 0.000 1.192 225 Y HN 0.676 nan 8.280 nan 0.000 0.454 226 H N 7.758 126.467 119.070 -0.602 0.000 2.953 226 H HA 0.256 4.812 4.556 0.001 0.000 0.290 226 H C -1.408 173.374 175.328 -0.910 0.000 1.113 226 H CA -0.669 54.920 56.048 -0.764 0.000 1.454 226 H CB 1.658 31.028 29.762 -0.654 0.000 1.525 226 H HN 0.572 nan 8.280 nan 0.000 0.505 227 L N 4.598 125.308 121.223 -0.854 0.000 2.315 227 L HA 0.334 4.674 4.340 0.001 0.000 0.278 227 L C -0.962 175.716 176.870 -0.320 0.000 1.088 227 L CA -0.355 54.158 54.840 -0.544 0.000 0.899 227 L CB -0.661 41.076 42.059 -0.538 0.000 1.277 227 L HN 0.152 nan 8.230 nan 0.000 0.431 228 F N 2.537 122.513 119.950 0.043 0.000 2.506 228 F HA 0.317 4.844 4.527 0.001 0.000 0.351 228 F C 1.746 177.569 175.800 0.038 0.000 1.136 228 F CA 0.816 58.856 58.000 0.067 0.000 1.298 228 F CB 0.570 39.648 39.000 0.130 0.000 1.145 228 F HN 0.577 nan 8.300 nan 0.000 0.593 229 G N 0.626 109.559 108.800 0.221 0.000 2.394 229 G HA2 -0.079 3.881 3.960 0.001 0.000 0.215 229 G HA3 -0.079 3.881 3.960 0.001 0.000 0.215 229 G C 0.776 175.746 174.900 0.116 0.000 1.165 229 G CA 0.645 45.820 45.100 0.125 0.000 0.784 229 G HN 0.544 nan 8.290 nan 0.000 0.535 257 I N 0.415 120.805 120.570 -0.299 0.000 2.188 257 I HA -0.121 4.050 4.170 0.001 0.000 0.237 257 I C 2.693 178.692 176.117 -0.196 0.000 1.073 257 I CA 1.515 62.668 61.300 -0.245 0.000 1.359 257 I CB -0.473 37.320 38.000 -0.344 0.000 1.083 257 I HN 0.780 nan 8.210 nan 0.000 0.412 258 W N 2.653 123.759 121.300 -0.323 0.000 2.363 258 W HA -0.044 4.617 4.660 0.001 0.000 0.296 258 W C -1.107 175.260 176.519 -0.253 0.000 1.212 258 W CA 0.987 58.208 57.345 -0.208 0.000 1.260 258 W CB -2.592 26.492 29.460 -0.626 0.000 1.131 258 W HN 0.119 nan 8.180 nan 0.000 0.530 259 P HA -0.215 nan 4.420 nan 0.000 0.216 259 P C 1.830 178.800 177.300 -0.550 0.000 1.153 259 P CA 2.849 65.193 63.100 -1.260 0.000 0.858 259 P CB -0.328 30.706 31.700 -1.110 0.000 0.789 260 Q N -0.803 118.775 119.800 -0.370 0.000 2.084 260 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 260 Q C 2.221 178.165 176.000 -0.093 0.000 0.978 260 Q CA 1.205 56.895 55.803 -0.189 0.000 0.844 260 Q CB -0.718 27.939 28.738 -0.134 0.000 0.898 260 Q HN 0.292 nan 8.270 nan 0.000 0.426 261 L N 0.123 121.329 121.223 -0.029 0.000 2.046 261 L HA -0.162 4.178 4.340 0.001 0.000 0.208 261 L C 2.554 179.454 176.870 0.050 0.000 1.077 261 L CA 0.918 55.832 54.840 0.123 0.000 0.747 261 L CB -0.704 41.474 42.059 0.199 0.000 0.896 261 L HN 0.214 nan 8.230 nan 0.000 0.432 262 A N 0.409 123.048 122.820 -0.302 0.000 1.877 262 A HA -0.158 4.162 4.320 0.001 0.000 0.216 262 A C 2.265 179.703 177.584 -0.243 0.000 1.186 262 A CA 1.431 52.966 52.037 -0.837 0.000 0.620 262 A CB -0.710 17.957 19.000 -0.556 0.000 0.822 262 A HN 0.347 nan 8.150 nan 0.000 0.443 263 L N -1.209 119.923 121.223 -0.152 0.000 2.083 263 L HA -0.160 4.180 4.340 0.001 0.000 0.209 263 L C 2.743 179.616 176.870 0.005 0.000 1.083 263 L CA 1.580 56.383 54.840 -0.063 0.000 0.752 263 L CB -0.395 41.608 42.059 -0.093 0.000 0.899 263 L HN 0.358 nan 8.230 nan 0.000 0.433 264 R N -0.296 120.227 120.500 0.037 0.000 2.092 264 R HA -0.225 4.116 4.340 0.001 0.000 0.231 264 R C 1.997 178.395 176.300 0.163 0.000 1.119 264 R CA 1.420 57.573 56.100 0.088 0.000 0.970 264 R CB -0.847 29.520 30.300 0.111 0.000 0.864 264 R HN 0.425 nan 8.270 nan 0.000 0.440 265 W N 0.315 121.639 121.300 0.040 0.000 2.388 265 W HA -0.034 4.627 4.660 0.001 0.000 0.294 265 W C 1.392 177.958 176.519 0.079 0.000 1.212 265 W CA 1.296 58.717 57.345 0.126 0.000 1.271 265 W CB -0.209 29.404 29.460 0.254 0.000 1.126 265 W HN 0.097 nan 8.180 nan 0.000 0.535 266 L N 0.285 121.528 121.223 0.034 0.000 2.131 266 L HA -0.241 4.099 4.340 0.001 0.000 0.210 266 L C 2.620 179.402 176.870 -0.146 0.000 1.092 266 L CA 1.420 56.184 54.840 -0.126 0.000 0.759 266 L CB -0.816 41.253 42.059 0.017 0.000 0.903 266 L HN 0.094 nan 8.230 nan 0.000 0.435 267 Q N -0.183 119.574 119.800 -0.071 0.000 2.046 267 Q HA -0.220 4.120 4.340 0.001 0.000 0.200 267 Q C 2.105 178.049 176.000 -0.093 0.000 0.975 267 Q CA 1.496 57.264 55.803 -0.058 0.000 0.836 267 Q CB -0.022 28.705 28.738 -0.018 0.000 0.896 267 Q HN 0.508 nan 8.270 nan 0.000 0.428 268 E N 0.362 120.500 120.200 -0.104 0.000 2.070 268 E HA -0.222 4.129 4.350 0.001 0.000 0.197 268 E C 1.941 178.420 176.600 -0.201 0.000 1.004 268 E CA 1.006 57.336 56.400 -0.116 0.000 0.805 268 E CB 0.021 29.675 29.700 -0.077 0.000 0.744 268 E HN 0.271 nan 8.360 nan 0.000 0.451 269 Q N -0.679 118.891 119.800 -0.382 0.000 2.541 269 Q HA -0.031 4.309 4.340 0.001 0.000 0.215 269 Q C 1.200 177.078 176.000 -0.203 0.000 0.977 269 Q CA 0.959 56.539 55.803 -0.372 0.000 0.934 269 Q CB 0.379 28.729 28.738 -0.646 0.000 0.988 269 Q HN 0.486 nan 8.270 nan 0.000 0.521 270 G N 1.007 109.717 108.800 -0.151 0.000 2.179 270 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 270 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 270 G C 0.613 175.469 174.900 -0.074 0.000 1.010 270 G CA 0.507 45.554 45.100 -0.088 0.000 0.736 270 G HN 0.426 nan 8.290 nan 0.000 0.513 271 L N -0.952 120.215 121.223 -0.094 0.000 2.567 271 L HA 0.363 4.704 4.340 0.001 0.000 0.225 271 L C 1.307 178.173 176.870 -0.007 0.000 1.119 271 L CA 0.129 54.942 54.840 -0.045 0.000 0.871 271 L CB 0.203 42.231 42.059 -0.052 0.000 1.036 271 L HN 0.225 nan 8.230 nan 0.000 0.459 272 L N 1.071 122.283 121.223 -0.019 0.000 2.264 272 L HA 0.596 4.936 4.340 0.001 0.000 0.287 272 L C -0.054 176.818 176.870 0.002 0.000 1.039 272 L CA -0.240 54.605 54.840 0.007 0.000 0.829 272 L CB 1.196 43.256 42.059 0.001 0.000 1.211 272 L HN 0.057 nan 8.230 nan 0.000 0.427 273 A N 0.000 122.827 122.820 0.011 0.000 2.254 273 A HA 0.000 4.320 4.320 0.001 0.000 0.244 273 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 273 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486