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 1t70_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLFIGDVF GQPGRRVLQN HLPTIRPQFD FVIVNMENSA GGFGMHRDAA DATA SEQUENCE RGALEAGAGC LTLGNHAWHH KDIYPMLSED TYPIVRPLNY ADPGTPGVGW DATA SEQUENCE RTFDVNGEKL TVVNLLGRVF MEAVDNPFRT MDALLERDDL GTVFVDFHAE DATA SEQUENCE ATSEKEAMGW HLAGRVAAVI GTHTHVPTAD TRILKGGTAY QTDAGFTGPH DATA SEQUENCE DSIIGSAIEG PLQRFLTERP HRYGVAEGRA ELNGVALHFE GGKATAAERY DATA SEQUENCE RFIED 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.379 55.300 0.131 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 2.108 122.675 120.500 0.113 0.000 2.265 2 R HA 0.633 4.978 4.340 0.008 0.000 0.328 2 R C -0.668 175.805 176.300 0.289 0.000 0.969 2 R CA -0.252 55.981 56.100 0.221 0.000 0.832 2 R CB 2.612 33.001 30.300 0.148 0.000 1.139 2 R HN 0.123 nan 8.270 nan 0.000 0.457 3 V N 2.910 122.948 119.914 0.205 0.000 3.007 3 V HA 0.662 4.787 4.120 0.008 0.000 0.311 3 V C -1.828 174.179 176.094 -0.145 0.000 1.120 3 V CA -1.048 61.315 62.300 0.105 0.000 0.980 3 V CB 2.219 34.105 31.823 0.106 0.000 1.033 3 V HN 0.603 nan 8.190 nan 0.000 0.429 4 L N 4.858 125.797 121.223 -0.474 0.000 2.365 4 L HA 0.766 5.111 4.340 0.008 0.000 0.273 4 L C -1.311 175.358 176.870 -0.335 0.000 1.000 4 L CA -0.424 54.002 54.840 -0.689 0.000 0.819 4 L CB 1.690 42.871 42.059 -1.464 0.000 1.284 4 L HN 0.827 nan 8.230 nan 0.000 0.418 5 F N 5.827 125.602 119.950 -0.291 0.000 2.467 5 F HA 0.687 5.219 4.527 0.008 0.000 0.336 5 F C -0.937 174.795 175.800 -0.113 0.000 1.123 5 F CA -0.608 57.284 58.000 -0.179 0.000 0.964 5 F CB 1.070 40.089 39.000 0.030 0.000 1.136 5 F HN 0.332 nan 8.300 nan 0.000 0.447 6 I N 5.707 125.790 120.570 -0.812 0.000 2.378 6 I HA 0.392 4.567 4.170 0.008 0.000 0.291 6 I C 0.779 176.472 176.117 -0.706 0.000 0.992 6 I CA -0.857 60.107 61.300 -0.559 0.000 1.154 6 I CB 1.476 39.237 38.000 -0.398 0.000 1.315 6 I HN 0.767 nan 8.210 nan 0.000 0.448 7 G N 3.401 112.021 108.800 -0.301 0.000 2.667 7 G HA2 0.060 4.024 3.960 0.008 0.000 0.250 7 G HA3 0.060 4.024 3.960 0.008 0.000 0.250 7 G C -0.470 174.404 174.900 -0.043 0.000 1.212 7 G CA -0.490 44.561 45.100 -0.081 0.000 0.874 7 G HN 0.693 nan 8.290 nan 0.000 0.561 8 D N -0.439 120.040 120.400 0.132 0.000 3.659 8 D HA 0.024 4.669 4.640 0.008 0.000 0.218 8 D C 0.576 176.889 176.300 0.021 0.000 1.220 8 D CA 0.431 54.527 54.000 0.159 0.000 0.803 8 D CB 0.122 41.156 40.800 0.390 0.000 1.180 8 D HN 0.108 nan 8.370 nan 0.000 0.610 9 V N 3.673 123.543 119.914 -0.074 0.000 2.479 9 V HA 0.052 4.177 4.120 0.008 0.000 0.281 9 V C 0.172 176.195 176.094 -0.117 0.000 1.031 9 V CA -0.077 62.136 62.300 -0.145 0.000 1.038 9 V CB 0.116 31.843 31.823 -0.161 0.000 0.981 9 V HN 0.390 nan 8.190 nan 0.000 0.478 10 F N 5.195 124.943 119.950 -0.336 0.000 2.366 10 F HA 0.651 5.183 4.527 0.008 0.000 0.366 10 F C 0.854 176.510 175.800 -0.239 0.000 1.096 10 F CA 0.642 58.469 58.000 -0.288 0.000 1.060 10 F CB 0.723 39.541 39.000 -0.305 0.000 1.282 10 F HN 0.842 nan 8.300 nan 0.000 0.450 11 G N 4.350 112.995 108.800 -0.258 0.000 2.692 11 G HA2 -0.333 3.632 3.960 0.008 0.000 0.248 11 G HA3 -0.333 3.632 3.960 0.008 0.000 0.248 11 G C 0.602 175.467 174.900 -0.058 0.000 1.340 11 G CA 0.348 45.367 45.100 -0.136 0.000 0.896 11 G HN 0.647 nan 8.290 nan 0.000 0.570 12 Q N 0.534 120.329 119.800 -0.009 0.000 2.096 12 Q HA -0.095 4.250 4.340 0.008 0.000 0.204 12 Q C 0.058 176.051 176.000 -0.012 0.000 0.982 12 Q CA 2.299 58.103 55.803 0.001 0.000 0.850 12 Q CB -0.580 28.172 28.738 0.024 0.000 0.901 12 Q HN 0.509 nan 8.270 nan 0.000 0.422 13 P HA -0.157 nan 4.420 nan 0.000 0.215 13 P C 1.223 178.477 177.300 -0.076 0.000 1.153 13 P CA 1.868 64.950 63.100 -0.031 0.000 0.853 13 P CB -0.340 31.343 31.700 -0.029 0.000 0.788 14 G N -0.150 108.586 108.800 -0.105 0.000 2.421 14 G HA2 -0.248 3.717 3.960 0.008 0.000 0.216 14 G HA3 -0.248 3.717 3.960 0.008 0.000 0.216 14 G C 1.644 176.473 174.900 -0.119 0.000 1.171 14 G CA 0.524 45.526 45.100 -0.163 0.000 0.775 14 G HN 0.218 nan 8.290 nan 0.000 0.543 15 R N -0.289 120.157 120.500 -0.090 0.000 2.115 15 R HA 0.054 4.398 4.340 0.008 0.000 0.230 15 R C 2.628 178.901 176.300 -0.046 0.000 1.111 15 R CA 0.867 56.925 56.100 -0.070 0.000 0.976 15 R CB -0.248 30.023 30.300 -0.049 0.000 0.870 15 R HN 0.262 nan 8.270 nan 0.000 0.445 16 R N 1.080 121.560 120.500 -0.033 0.000 2.070 16 R HA -0.131 4.213 4.340 0.008 0.000 0.232 16 R C 2.150 178.448 176.300 -0.003 0.000 1.138 16 R CA 2.186 58.279 56.100 -0.013 0.000 0.936 16 R CB -0.323 29.975 30.300 -0.003 0.000 0.839 16 R HN 0.183 nan 8.270 nan 0.000 0.429 17 V N 0.393 120.305 119.914 -0.004 0.000 2.407 17 V HA -0.210 3.914 4.120 0.008 0.000 0.248 17 V C 2.584 178.685 176.094 0.012 0.000 1.055 17 V CA 1.599 63.921 62.300 0.036 0.000 1.049 17 V CB -1.058 30.786 31.823 0.036 0.000 0.662 17 V HN 0.327 nan 8.190 nan 0.000 0.455 18 L N 0.164 121.362 121.223 -0.041 0.000 1.970 18 L HA -0.245 4.100 4.340 0.008 0.000 0.212 18 L C 2.894 179.733 176.870 -0.052 0.000 1.071 18 L CA 2.498 57.299 54.840 -0.065 0.000 0.751 18 L CB -0.452 41.547 42.059 -0.100 0.000 0.889 18 L HN 0.417 nan 8.230 nan 0.000 0.432 19 Q N -0.654 119.118 119.800 -0.047 0.000 2.119 19 Q HA -0.177 4.168 4.340 0.008 0.000 0.201 19 Q C 1.860 177.836 176.000 -0.040 0.000 0.972 19 Q CA 1.496 57.271 55.803 -0.047 0.000 0.847 19 Q CB -0.061 28.655 28.738 -0.038 0.000 0.903 19 Q HN 0.544 nan 8.270 nan 0.000 0.433 20 N N -0.287 118.403 118.700 -0.018 0.000 2.207 20 N HA -0.126 4.619 4.740 0.008 0.000 0.182 20 N C 1.572 177.055 175.510 -0.046 0.000 1.020 20 N CA 1.063 54.101 53.050 -0.019 0.000 0.858 20 N CB -0.211 38.286 38.487 0.016 0.000 0.991 20 N HN 0.304 nan 8.380 nan 0.000 0.427 21 H N 0.760 119.746 119.070 -0.141 0.000 2.415 21 H HA 0.146 4.706 4.556 0.008 0.000 0.297 21 H C 2.150 177.355 175.328 -0.204 0.000 1.048 21 H CA 0.326 56.235 56.048 -0.231 0.000 1.365 21 H CB -0.003 29.550 29.762 -0.348 0.000 1.421 21 H HN 0.076 nan 8.280 nan 0.000 0.533 22 L N 1.718 122.916 121.223 -0.042 0.000 1.997 22 L HA -0.134 4.211 4.340 0.008 0.000 0.216 22 L C -0.595 176.188 176.870 -0.146 0.000 1.074 22 L CA 1.622 56.400 54.840 -0.102 0.000 0.763 22 L CB -1.216 40.769 42.059 -0.123 0.000 0.890 22 L HN 0.267 nan 8.230 nan 0.000 0.434 23 P HA -0.170 nan 4.420 nan 0.000 0.220 23 P C 1.305 178.517 177.300 -0.147 0.000 1.144 23 P CA 2.065 65.089 63.100 -0.127 0.000 0.800 23 P CB -0.341 31.294 31.700 -0.107 0.000 0.772 24 T N -2.933 111.487 114.554 -0.222 0.000 3.054 24 T HA 0.043 4.398 4.350 0.008 0.000 0.259 24 T C 1.855 176.440 174.700 -0.193 0.000 1.092 24 T CA 0.407 62.368 62.100 -0.232 0.000 1.121 24 T CB -0.893 67.771 68.868 -0.340 0.000 0.912 24 T HN 0.226 nan 8.240 nan 0.000 0.489 25 I N -2.282 118.181 120.570 -0.178 0.000 3.708 25 I HA 0.399 4.574 4.170 0.008 0.000 0.302 25 I C 2.638 178.781 176.117 0.044 0.000 1.255 25 I CA -0.479 60.783 61.300 -0.063 0.000 1.362 25 I CB -0.381 37.591 38.000 -0.047 0.000 1.100 25 I HN -0.079 nan 8.210 nan 0.000 0.434 26 R N 2.352 122.854 120.500 0.004 0.000 2.153 26 R HA -0.149 4.196 4.340 0.008 0.000 0.252 26 R C -0.492 175.836 176.300 0.046 0.000 1.158 26 R CA 2.158 58.286 56.100 0.048 0.000 0.975 26 R CB -1.917 28.355 30.300 -0.046 0.000 0.871 26 R HN 0.291 nan 8.270 nan 0.000 0.450 27 P HA -0.099 nan 4.420 nan 0.000 0.221 27 P C 0.733 177.956 177.300 -0.129 0.000 1.145 27 P CA 1.235 64.296 63.100 -0.065 0.000 0.795 27 P CB -0.118 31.537 31.700 -0.075 0.000 0.775 28 Q N -2.091 117.562 119.800 -0.246 0.000 2.472 28 Q HA 0.045 4.390 4.340 0.008 0.000 0.208 28 Q C -0.010 175.508 176.000 -0.803 0.000 0.958 28 Q CA 0.519 55.992 55.803 -0.550 0.000 0.932 28 Q CB -0.097 28.165 28.738 -0.794 0.000 1.007 28 Q HN 0.308 nan 8.270 nan 0.000 0.508 29 F N -0.643 119.280 119.950 -0.046 0.000 2.579 29 F HA 0.257 4.789 4.527 0.008 0.000 0.324 29 F C 0.853 176.647 175.800 -0.009 0.000 1.058 29 F CA -1.145 56.838 58.000 -0.029 0.000 0.944 29 F CB 1.259 40.219 39.000 -0.066 0.000 1.245 29 F HN -0.230 nan 8.300 nan 0.000 0.477 30 D N 0.318 120.855 120.400 0.228 0.000 2.301 30 D HA 0.053 4.698 4.640 0.008 0.000 0.206 30 D C -0.509 175.951 176.300 0.267 0.000 0.979 30 D CA 1.303 55.412 54.000 0.182 0.000 0.874 30 D CB 0.686 41.580 40.800 0.156 0.000 0.968 30 D HN 0.259 nan 8.370 nan 0.000 0.510 31 F N 0.302 120.280 119.950 0.047 0.000 2.650 31 F HA 0.303 4.835 4.527 0.009 0.000 0.310 31 F C -1.694 174.032 175.800 -0.123 0.000 1.112 31 F CA -0.835 57.131 58.000 -0.057 0.000 0.986 31 F CB 1.857 40.815 39.000 -0.070 0.000 1.285 31 F HN -0.441 nan 8.300 nan 0.000 0.440 32 V N 6.399 125.872 119.914 -0.734 0.000 2.443 32 V HA 0.438 4.563 4.120 0.008 0.000 0.293 32 V C -0.253 175.431 176.094 -0.682 0.000 1.021 32 V CA -0.635 61.308 62.300 -0.596 0.000 0.848 32 V CB 1.649 33.177 31.823 -0.491 0.000 0.998 32 V HN 0.528 nan 8.190 nan 0.000 0.424 33 I N 5.189 125.502 120.570 -0.428 0.000 2.353 33 I HA 0.542 4.716 4.170 0.008 0.000 0.293 33 I C -0.547 175.354 176.117 -0.360 0.000 0.992 33 I CA -0.623 60.507 61.300 -0.284 0.000 1.268 33 I CB 1.668 39.608 38.000 -0.100 0.000 1.387 33 I HN 0.262 nan 8.210 nan 0.000 0.478 34 V N 5.668 125.397 119.914 -0.308 0.000 2.638 34 V HA 0.295 4.420 4.120 0.008 0.000 0.306 34 V C -0.141 175.812 176.094 -0.236 0.000 1.052 34 V CA -0.836 61.242 62.300 -0.370 0.000 0.885 34 V CB 2.026 33.673 31.823 -0.294 0.000 0.999 34 V HN 0.718 nan 8.190 nan 0.000 0.424 35 N N 5.269 123.801 118.700 -0.279 0.000 2.414 35 N HA 0.266 5.011 4.740 0.008 0.000 0.256 35 N C 0.021 175.485 175.510 -0.077 0.000 1.029 35 N CA -0.379 52.633 53.050 -0.063 0.000 0.948 35 N CB 1.392 39.927 38.487 0.080 0.000 1.102 35 N HN 0.570 nan 8.380 nan 0.000 0.496 36 M N 2.770 122.325 119.600 -0.075 0.000 2.560 36 M HA 0.035 4.520 4.480 0.008 0.000 0.297 36 M C 1.316 177.541 176.300 -0.125 0.000 1.201 36 M CA 0.023 55.254 55.300 -0.116 0.000 0.973 36 M CB -0.530 31.990 32.600 -0.134 0.000 1.401 36 M HN 0.658 nan 8.290 nan 0.000 0.497 37 E N 1.073 121.232 120.200 -0.069 0.000 2.267 37 E HA -0.170 4.184 4.350 0.008 0.000 0.197 37 E C 0.786 177.309 176.600 -0.128 0.000 0.998 37 E CA 1.439 57.798 56.400 -0.069 0.000 0.830 37 E CB 0.028 29.730 29.700 0.003 0.000 0.751 37 E HN 0.384 nan 8.360 nan 0.000 0.491 38 N N -0.146 118.438 118.700 -0.193 0.000 2.200 38 N HA 0.112 4.857 4.740 0.008 0.000 0.224 38 N C 0.558 175.756 175.510 -0.519 0.000 1.179 38 N CA 0.419 53.192 53.050 -0.462 0.000 0.877 38 N CB 0.886 39.076 38.487 -0.494 0.000 1.072 38 N HN 0.073 nan 8.380 nan 0.000 0.519 39 S N 1.506 116.988 115.700 -0.364 0.000 2.359 39 S HA -0.148 4.327 4.470 0.008 0.000 0.223 39 S C 1.412 175.729 174.600 -0.471 0.000 1.039 39 S CA 1.018 58.989 58.200 -0.381 0.000 1.042 39 S CB -0.175 62.797 63.200 -0.379 0.000 0.915 39 S HN 0.471 nan 8.310 nan 0.000 0.439 40 A N 1.183 123.701 122.820 -0.504 0.000 2.981 40 A HA 0.515 4.840 4.320 0.008 0.000 0.280 40 A C 1.272 178.771 177.584 -0.142 0.000 1.743 40 A CA 0.195 51.986 52.037 -0.409 0.000 1.430 40 A CB -1.519 17.300 19.000 -0.302 0.000 1.085 40 A HN 0.978 nan 8.150 nan 0.000 0.597 41 G N 0.164 108.873 108.800 -0.152 0.000 2.249 41 G HA2 0.101 4.066 3.960 0.008 0.000 0.273 41 G HA3 0.101 4.066 3.960 0.008 0.000 0.273 41 G C 1.493 176.204 174.900 -0.315 0.000 1.036 41 G CA 0.968 46.016 45.100 -0.088 0.000 0.824 41 G HN 2.478 nan 8.290 nan 0.000 0.504 42 G N -2.215 106.095 108.800 -0.818 0.000 2.241 42 G HA2 -0.143 3.822 3.960 0.008 0.000 0.244 42 G HA3 -0.143 3.822 3.960 0.008 0.000 0.244 42 G C 0.197 174.198 174.900 -1.498 0.000 0.998 42 G CA 0.515 44.584 45.100 -1.719 0.000 0.621 42 G HN 1.411 nan 8.290 nan 0.000 0.519 43 F N 1.122 120.822 119.950 -0.417 0.000 2.610 43 F HA 0.598 5.129 4.527 0.008 0.000 0.355 43 F C 0.866 176.600 175.800 -0.109 0.000 1.140 43 F CA 0.123 57.943 58.000 -0.300 0.000 1.037 43 F CB 1.558 40.525 39.000 -0.055 0.000 1.287 43 F HN 1.072 nan 8.300 nan 0.000 0.457 44 G N 2.435 111.229 108.800 -0.010 0.000 2.698 44 G HA2 -0.090 3.875 3.960 0.008 0.000 0.225 44 G HA3 -0.090 3.875 3.960 0.008 0.000 0.225 44 G C -1.318 173.494 174.900 -0.147 0.000 1.345 44 G CA -0.507 44.602 45.100 0.015 0.000 0.871 44 G HN 0.731 nan 8.290 nan 0.000 0.540 45 M N 1.672 121.176 119.600 -0.161 0.000 2.204 45 M HA 0.549 5.034 4.480 0.008 0.000 0.293 45 M C 0.170 176.287 176.300 -0.305 0.000 0.994 45 M CA -0.867 54.255 55.300 -0.296 0.000 0.925 45 M CB 1.209 33.670 32.600 -0.231 0.000 1.577 45 M HN 1.002 nan 8.290 nan 0.000 0.439 46 H N 2.207 121.047 119.070 -0.383 0.000 2.544 46 H HA 0.427 4.987 4.556 0.008 0.000 0.342 46 H C 0.188 175.365 175.328 -0.252 0.000 1.185 46 H CA -0.961 54.801 56.048 -0.476 0.000 1.264 46 H CB 1.131 30.419 29.762 -0.789 0.000 1.607 46 H HN 0.843 nan 8.280 nan 0.000 0.550 47 R N 0.074 120.581 120.500 0.012 0.000 2.117 47 R HA -0.183 4.162 4.340 0.008 0.000 0.243 47 R C 0.756 177.090 176.300 0.056 0.000 1.143 47 R CA 2.271 58.348 56.100 -0.038 0.000 0.968 47 R CB -0.163 30.112 30.300 -0.042 0.000 0.863 47 R HN 0.678 nan 8.270 nan 0.000 0.444 48 D N -0.011 120.424 120.400 0.058 0.000 2.097 48 D HA -0.114 4.531 4.640 0.008 0.000 0.195 48 D C 1.771 178.158 176.300 0.145 0.000 0.989 48 D CA 1.530 55.561 54.000 0.052 0.000 0.827 48 D CB -0.391 40.345 40.800 -0.108 0.000 0.966 48 D HN 0.370 nan 8.370 nan 0.000 0.456 49 A N 1.139 124.148 122.820 0.315 0.000 1.892 49 A HA -0.168 4.157 4.320 0.008 0.000 0.218 49 A C 2.323 179.914 177.584 0.010 0.000 1.188 49 A CA 2.763 54.838 52.037 0.064 0.000 0.631 49 A CB -0.908 17.930 19.000 -0.269 0.000 0.822 49 A HN 0.257 nan 8.150 nan 0.000 0.447 50 A N -0.996 121.837 122.820 0.023 0.000 1.898 50 A HA -0.137 4.188 4.320 0.008 0.000 0.216 50 A C 2.279 179.959 177.584 0.161 0.000 1.181 50 A CA 1.566 53.641 52.037 0.063 0.000 0.620 50 A CB -0.467 18.543 19.000 0.016 0.000 0.819 50 A HN 0.523 nan 8.150 nan 0.000 0.442 51 R N -0.943 119.676 120.500 0.197 0.000 2.081 51 R HA -0.116 4.229 4.340 0.008 0.000 0.235 51 R C 2.385 178.714 176.300 0.048 0.000 1.131 51 R CA 1.249 57.442 56.100 0.154 0.000 0.960 51 R CB -0.596 29.788 30.300 0.140 0.000 0.856 51 R HN 0.535 nan 8.270 nan 0.000 0.436 52 G N 0.053 108.873 108.800 0.033 0.000 2.418 52 G HA2 -0.280 3.685 3.960 0.008 0.000 0.217 52 G HA3 -0.280 3.685 3.960 0.008 0.000 0.217 52 G C 1.474 176.355 174.900 -0.031 0.000 1.158 52 G CA 0.840 45.939 45.100 -0.003 0.000 0.771 52 G HN 0.447 nan 8.290 nan 0.000 0.545 53 A N 0.539 123.337 122.820 -0.036 0.000 1.877 53 A HA 0.092 4.417 4.320 0.008 0.000 0.216 53 A C 2.458 179.989 177.584 -0.088 0.000 1.186 53 A CA 1.350 53.343 52.037 -0.074 0.000 0.620 53 A CB -0.423 18.527 19.000 -0.083 0.000 0.822 53 A HN 0.353 nan 8.150 nan 0.000 0.443 54 L N -1.012 120.174 121.223 -0.060 0.000 2.027 54 L HA -0.194 4.151 4.340 0.008 0.000 0.206 54 L C 2.639 179.454 176.870 -0.092 0.000 1.074 54 L CA 1.805 56.593 54.840 -0.086 0.000 0.745 54 L CB -0.541 41.475 42.059 -0.073 0.000 0.898 54 L HN 0.534 nan 8.230 nan 0.000 0.433 55 E N 0.652 120.811 120.200 -0.069 0.000 2.130 55 E HA -0.257 4.098 4.350 0.008 0.000 0.196 55 E C 2.090 178.645 176.600 -0.075 0.000 0.998 55 E CA 1.532 57.893 56.400 -0.065 0.000 0.806 55 E CB -0.104 29.568 29.700 -0.047 0.000 0.738 55 E HN 0.401 nan 8.360 nan 0.000 0.459 56 A N -0.782 121.989 122.820 -0.082 0.000 2.070 56 A HA 0.106 4.431 4.320 0.008 0.000 0.220 56 A C 1.967 179.481 177.584 -0.116 0.000 1.159 56 A CA 1.601 53.582 52.037 -0.094 0.000 0.656 56 A CB -0.511 18.431 19.000 -0.097 0.000 0.800 56 A HN 0.619 nan 8.150 nan 0.000 0.453 57 G N -3.255 105.464 108.800 -0.135 0.000 2.273 57 G HA2 0.270 4.235 3.960 0.008 0.000 0.162 57 G HA3 0.270 4.235 3.960 0.008 0.000 0.162 57 G C 0.284 175.040 174.900 -0.240 0.000 1.006 57 G CA 0.033 45.037 45.100 -0.160 0.000 0.704 57 G HN 1.386 nan 8.290 nan 0.000 0.487 58 A N 0.568 123.234 122.820 -0.256 0.000 2.440 58 A HA 0.664 4.989 4.320 0.008 0.000 0.251 58 A C 1.520 178.848 177.584 -0.427 0.000 1.089 58 A CA 1.249 53.071 52.037 -0.359 0.000 0.779 58 A CB 0.850 19.682 19.000 -0.281 0.000 1.022 58 A HN 1.355 nan 8.150 nan 0.000 0.492 59 G N 0.074 108.409 108.800 -0.775 0.000 2.719 59 G HA2 0.294 4.259 3.960 0.008 0.000 0.211 59 G HA3 0.294 4.259 3.960 0.008 0.000 0.211 59 G C 0.287 174.815 174.900 -0.620 0.000 1.140 59 G CA 0.901 45.481 45.100 -0.867 0.000 0.790 59 G HN 0.951 nan 8.290 nan 0.000 0.529 60 C N 0.591 119.564 119.300 -0.544 0.000 2.686 60 C HA 0.748 5.213 4.460 0.008 0.000 0.318 60 C C -1.757 173.197 174.990 -0.059 0.000 1.160 60 C CA -1.049 57.898 59.018 -0.118 0.000 1.396 60 C CB 0.870 28.661 27.740 0.086 0.000 1.924 60 C HN 0.044 nan 8.230 nan 0.000 0.471 61 L N 5.660 126.911 121.223 0.048 0.000 2.294 61 L HA 0.544 4.889 4.340 0.008 0.000 0.283 61 L C 0.887 177.795 176.870 0.063 0.000 1.015 61 L CA 0.193 55.042 54.840 0.015 0.000 0.831 61 L CB 1.323 43.386 42.059 0.006 0.000 1.217 61 L HN 0.890 nan 8.230 nan 0.000 0.420 62 T N 1.056 115.657 114.554 0.079 0.000 2.929 62 T HA 0.865 5.220 4.350 0.008 0.000 0.284 62 T C 0.478 175.201 174.700 0.039 0.000 1.014 62 T CA -0.641 61.533 62.100 0.123 0.000 1.051 62 T CB 1.599 70.627 68.868 0.267 0.000 1.028 62 T HN 0.299 nan 8.240 nan 0.000 0.485 63 L N 0.689 121.906 121.223 -0.010 0.000 2.876 63 L HA 0.913 5.257 4.340 0.008 0.000 0.227 63 L C 1.171 177.913 176.870 -0.213 0.000 2.036 63 L CA -0.813 53.957 54.840 -0.116 0.000 2.532 63 L CB 0.415 42.350 42.059 -0.207 0.000 2.567 63 L HN 1.005 nan 8.230 nan 0.000 0.601 64 G N -1.282 107.328 108.800 -0.317 0.000 2.566 64 G HA2 -0.066 3.899 3.960 0.008 0.000 0.138 64 G HA3 -0.066 3.899 3.960 0.008 0.000 0.138 64 G C -0.040 174.675 174.900 -0.307 0.000 1.133 64 G CA 0.233 44.993 45.100 -0.565 0.000 1.037 64 G HN 0.333 nan 8.290 nan 0.000 0.491 65 N N 0.316 118.809 118.700 -0.344 0.000 2.027 65 N HA -0.177 4.568 4.740 0.008 0.000 0.200 65 N C 1.467 176.907 175.510 -0.117 0.000 1.042 65 N CA 2.233 55.216 53.050 -0.112 0.000 0.871 65 N CB -0.463 37.974 38.487 -0.084 0.000 1.063 65 N HN 0.564 nan 8.380 nan 0.000 0.438 66 H N -0.245 118.806 119.070 -0.032 0.000 2.610 66 H HA 0.419 4.980 4.556 0.008 0.000 0.302 66 H C 1.395 176.673 175.328 -0.083 0.000 1.063 66 H CA 0.335 56.302 56.048 -0.135 0.000 1.159 66 H CB -0.149 29.418 29.762 -0.325 0.000 1.427 66 H HN 0.323 nan 8.280 nan 0.000 0.553 67 A N 0.169 122.888 122.820 -0.168 0.000 2.084 67 A HA -0.191 4.134 4.320 0.008 0.000 0.221 67 A C 0.830 177.990 177.584 -0.707 0.000 1.161 67 A CA 1.266 52.973 52.037 -0.550 0.000 0.653 67 A CB -0.560 17.913 19.000 -0.877 0.000 0.802 67 A HN 0.648 nan 8.150 nan 0.000 0.457 68 W N -2.220 119.164 121.300 0.139 0.000 3.005 68 W HA 0.305 4.969 4.660 0.007 0.000 0.374 68 W C 1.479 178.109 176.519 0.185 0.000 1.076 68 W CA -0.268 57.105 57.345 0.047 0.000 1.794 68 W CB -0.409 29.053 29.460 0.005 0.000 1.113 68 W HN 0.416 nan 8.180 nan 0.000 0.584 69 H N -0.958 118.251 119.070 0.233 0.000 2.521 69 H HA -0.042 4.518 4.556 0.008 0.000 0.286 69 H C 0.211 175.657 175.328 0.196 0.000 1.034 69 H CA 0.957 57.146 56.048 0.234 0.000 1.278 69 H CB 0.339 30.274 29.762 0.288 0.000 1.386 69 H HN 0.018 nan 8.280 nan 0.000 0.567 70 H N 1.528 120.719 119.070 0.202 0.000 2.505 70 H HA 0.031 4.592 4.556 0.008 0.000 0.338 70 H C 1.007 176.419 175.328 0.140 0.000 1.057 70 H CA -0.496 55.639 56.048 0.145 0.000 1.202 70 H CB 1.404 31.227 29.762 0.101 0.000 1.466 70 H HN 0.133 nan 8.280 nan 0.000 0.499 71 K N 3.535 123.938 120.400 0.005 0.000 2.218 71 K HA -0.185 4.140 4.320 0.008 0.000 0.205 71 K C 0.371 177.133 176.600 0.269 0.000 1.046 71 K CA 1.581 57.980 56.287 0.187 0.000 0.933 71 K CB -0.116 32.420 32.500 0.060 0.000 0.728 71 K HN 0.439 nan 8.250 nan 0.000 0.454 72 D N 1.203 121.821 120.400 0.364 0.000 2.265 72 D HA -0.076 4.569 4.640 0.008 0.000 0.208 72 D C 1.870 178.224 176.300 0.090 0.000 0.977 72 D CA 0.988 55.132 54.000 0.239 0.000 0.871 72 D CB -0.227 40.722 40.800 0.248 0.000 0.925 72 D HN 0.442 nan 8.370 nan 0.000 0.485 73 I N -0.588 120.008 120.570 0.044 0.000 2.614 73 I HA -0.237 3.938 4.170 0.008 0.000 0.258 73 I C 1.595 177.635 176.117 -0.129 0.000 1.189 73 I CA 0.726 61.949 61.300 -0.128 0.000 1.462 73 I CB -0.248 37.595 38.000 -0.263 0.000 1.092 73 I HN -0.004 nan 8.210 nan 0.000 0.442 74 Y N 1.197 121.567 120.300 0.116 0.000 2.176 74 Y HA -0.028 4.526 4.550 0.007 0.000 0.291 74 Y C 0.001 175.938 175.900 0.062 0.000 1.122 74 Y CA 0.903 59.073 58.100 0.117 0.000 1.128 74 Y CB -2.082 36.440 38.460 0.104 0.000 1.005 74 Y HN 0.126 nan 8.280 nan 0.000 0.509 75 P HA -0.169 nan 4.420 nan 0.000 0.217 75 P C 1.514 178.842 177.300 0.046 0.000 1.151 75 P CA 1.760 64.923 63.100 0.105 0.000 0.828 75 P CB -0.092 31.658 31.700 0.084 0.000 0.788 76 M N -0.967 118.620 119.600 -0.022 0.000 2.149 76 M HA -0.125 4.360 4.480 0.008 0.000 0.261 76 M C 2.319 178.592 176.300 -0.044 0.000 1.064 76 M CA 1.720 56.944 55.300 -0.128 0.000 1.102 76 M CB -0.747 31.676 32.600 -0.296 0.000 1.369 76 M HN -0.094 nan 8.290 nan 0.000 0.408 77 L N -1.413 119.806 121.223 -0.006 0.000 2.179 77 L HA -0.129 4.216 4.340 0.008 0.000 0.208 77 L C 2.693 179.602 176.870 0.065 0.000 1.096 77 L CA 0.728 55.586 54.840 0.031 0.000 0.779 77 L CB -0.561 41.529 42.059 0.051 0.000 0.922 77 L HN 0.289 nan 8.230 nan 0.000 0.443 78 S N 0.363 116.115 115.700 0.085 0.000 2.368 78 S HA -0.198 4.276 4.470 0.008 0.000 0.225 78 S C 1.722 176.361 174.600 0.065 0.000 1.030 78 S CA 1.554 59.803 58.200 0.081 0.000 0.999 78 S CB -0.149 63.105 63.200 0.090 0.000 0.844 78 S HN 0.583 nan 8.310 nan 0.000 0.459 79 E N 0.545 120.787 120.200 0.070 0.000 2.511 79 E HA -0.028 4.327 4.350 0.008 0.000 0.196 79 E C 0.226 176.877 176.600 0.086 0.000 1.066 79 E CA 0.613 57.060 56.400 0.078 0.000 0.871 79 E CB -0.666 29.092 29.700 0.095 0.000 0.863 79 E HN 0.515 nan 8.360 nan 0.000 0.520 80 D N 1.650 122.098 120.400 0.080 0.000 2.730 80 D HA -0.222 4.423 4.640 0.008 0.000 0.227 80 D C 0.780 177.138 176.300 0.096 0.000 1.196 80 D CA 1.536 55.580 54.000 0.073 0.000 0.620 80 D CB -0.799 40.022 40.800 0.035 0.000 1.012 80 D HN 0.472 nan 8.370 nan 0.000 0.411 81 T N -3.530 111.125 114.554 0.167 0.000 3.085 81 T HA 0.079 4.434 4.350 0.008 0.000 0.241 81 T C 0.939 175.734 174.700 0.158 0.000 0.988 81 T CA -0.177 62.008 62.100 0.141 0.000 1.117 81 T CB -0.246 68.691 68.868 0.116 0.000 0.978 81 T HN 0.111 nan 8.240 nan 0.000 0.454 82 Y N 4.154 124.475 120.300 0.034 0.000 2.511 82 Y HA 0.344 4.898 4.550 0.008 0.000 0.332 82 Y C -2.099 173.841 175.900 0.068 0.000 1.177 82 Y CA -2.695 55.428 58.100 0.040 0.000 1.422 82 Y CB 0.100 38.571 38.460 0.018 0.000 1.271 82 Y HN 0.186 nan 8.280 nan 0.000 0.550 83 P HA 0.152 nan 4.420 nan 0.000 0.256 83 P C -0.633 176.820 177.300 0.255 0.000 1.688 83 P CA 0.563 63.842 63.100 0.298 0.000 1.162 83 P CB -0.248 31.700 31.700 0.413 0.000 1.870 84 I N 2.432 123.109 120.570 0.178 0.000 2.493 84 I HA 0.409 4.583 4.170 0.008 0.000 0.298 84 I C 0.013 176.187 176.117 0.094 0.000 0.998 84 I CA -1.181 60.184 61.300 0.109 0.000 1.137 84 I CB 2.512 40.531 38.000 0.032 0.000 1.310 84 I HN -0.062 nan 8.210 nan 0.000 0.445 85 V N 5.324 125.296 119.914 0.096 0.000 2.447 85 V HA 0.418 4.543 4.120 0.008 0.000 0.292 85 V C -0.338 175.798 176.094 0.070 0.000 1.021 85 V CA -0.756 61.607 62.300 0.105 0.000 0.850 85 V CB 1.571 33.513 31.823 0.198 0.000 1.005 85 V HN 0.817 nan 8.190 nan 0.000 0.426 86 R N 4.919 125.449 120.500 0.051 0.000 2.691 86 R HA 0.770 5.115 4.340 0.008 0.000 0.259 86 R C -3.010 173.385 176.300 0.158 0.000 1.048 86 R CA -2.581 53.541 56.100 0.037 0.000 1.086 86 R CB -0.680 29.585 30.300 -0.059 0.000 1.166 86 R HN 0.298 nan 8.270 nan 0.000 0.526 87 P HA -0.106 nan 4.420 nan 0.000 0.261 87 P C 0.098 177.529 177.300 0.218 0.000 1.173 87 P CA 0.110 63.302 63.100 0.153 0.000 0.760 87 P CB 0.322 32.019 31.700 -0.006 0.000 0.783 88 L N 4.764 126.086 121.223 0.164 0.000 2.131 88 L HA -0.053 4.291 4.340 0.008 0.000 0.206 88 L C 1.321 178.282 176.870 0.151 0.000 1.087 88 L CA 1.571 56.527 54.840 0.193 0.000 0.767 88 L CB -0.933 41.244 42.059 0.196 0.000 0.917 88 L HN 0.314 nan 8.230 nan 0.000 0.441 89 N N -0.984 117.747 118.700 0.051 0.000 2.542 89 N HA -0.137 4.607 4.740 0.008 0.000 0.234 89 N C -0.939 174.568 175.510 -0.005 0.000 1.257 89 N CA -0.028 53.032 53.050 0.018 0.000 0.883 89 N CB -0.844 37.633 38.487 -0.016 0.000 1.197 89 N HN 0.283 nan 8.380 nan 0.000 0.488 90 Y N 0.747 121.125 120.300 0.130 0.000 2.518 90 Y HA 0.415 4.969 4.550 0.007 0.000 0.344 90 Y C 1.382 177.334 175.900 0.087 0.000 0.982 90 Y CA -1.119 57.053 58.100 0.118 0.000 1.234 90 Y CB 1.080 39.637 38.460 0.161 0.000 1.114 90 Y HN 0.249 nan 8.280 nan 0.000 0.515 91 A N 2.020 124.966 122.820 0.209 0.000 2.076 91 A HA -0.189 4.135 4.320 0.008 0.000 0.220 91 A C 0.823 178.473 177.584 0.110 0.000 1.160 91 A CA 0.959 53.077 52.037 0.136 0.000 0.653 91 A CB -0.542 18.518 19.000 0.099 0.000 0.801 91 A HN 0.733 nan 8.150 nan 0.000 0.455 92 D N -0.560 119.902 120.400 0.105 0.000 2.401 92 D HA 0.255 4.900 4.640 0.008 0.000 0.254 92 D C -1.629 174.703 176.300 0.052 0.000 1.192 92 D CA -1.415 52.614 54.000 0.048 0.000 0.885 92 D CB 0.962 41.758 40.800 -0.006 0.000 1.147 92 D HN 0.054 nan 8.370 nan 0.000 0.478 93 P HA 0.046 nan 4.420 nan 0.000 0.226 93 P C 0.942 178.261 177.300 0.031 0.000 1.153 93 P CA 0.513 63.641 63.100 0.045 0.000 0.777 93 P CB 0.416 32.138 31.700 0.037 0.000 0.794 94 G N -0.998 107.808 108.800 0.010 0.000 3.088 94 G HA2 -0.008 3.957 3.960 0.008 0.000 0.217 94 G HA3 -0.008 3.957 3.960 0.008 0.000 0.217 94 G C 0.219 175.111 174.900 -0.013 0.000 1.159 94 G CA 0.010 45.108 45.100 -0.003 0.000 0.760 94 G HN 0.264 nan 8.290 nan 0.000 0.550 95 T N 1.506 116.049 114.554 -0.020 0.000 2.867 95 T HA 0.356 4.711 4.350 0.008 0.000 0.297 95 T C -2.264 172.470 174.700 0.057 0.000 0.989 95 T CA -1.255 60.809 62.100 -0.060 0.000 1.159 95 T CB 1.266 70.082 68.868 -0.086 0.000 0.928 95 T HN -0.095 nan 8.240 nan 0.000 0.538 96 P HA 0.351 nan 4.420 nan 0.000 0.269 96 P C 1.153 178.592 177.300 0.232 0.000 1.211 96 P CA 1.123 64.343 63.100 0.200 0.000 0.781 96 P CB -0.197 31.696 31.700 0.322 0.000 0.877 97 G N -0.529 108.355 108.800 0.139 0.000 2.645 97 G HA2 0.004 3.969 3.960 0.008 0.000 0.246 97 G HA3 0.004 3.969 3.960 0.008 0.000 0.246 97 G C -0.547 174.378 174.900 0.041 0.000 1.322 97 G CA -0.150 44.998 45.100 0.080 0.000 0.898 97 G HN 0.884 nan 8.290 nan 0.000 0.573 98 V N -3.557 116.355 119.914 -0.005 0.000 3.078 98 V HA 0.898 5.023 4.120 0.008 0.000 0.311 98 V C 1.111 177.193 176.094 -0.020 0.000 1.138 98 V CA 0.425 62.672 62.300 -0.089 0.000 1.007 98 V CB 1.344 32.986 31.823 -0.303 0.000 1.045 98 V HN 2.254 nan 8.190 nan 0.000 0.432 99 G N 0.844 109.649 108.800 0.008 0.000 2.985 99 G HA2 0.347 4.312 3.960 0.008 0.000 0.209 99 G HA3 0.347 4.312 3.960 0.008 0.000 0.209 99 G C 0.151 175.237 174.900 0.311 0.000 1.165 99 G CA 0.580 45.799 45.100 0.198 0.000 0.776 99 G HN 1.096 nan 8.290 nan 0.000 0.541 100 W N -1.372 119.969 121.300 0.069 0.000 3.057 100 W HA 0.723 5.385 4.660 0.004 0.000 0.328 100 W C -1.453 175.063 176.519 -0.005 0.000 1.232 100 W CA -1.478 55.900 57.345 0.055 0.000 1.187 100 W CB 0.540 30.023 29.460 0.038 0.000 1.417 100 W HN -0.205 nan 8.180 nan 0.000 0.569 101 R N 1.413 122.023 120.500 0.183 0.000 2.566 101 R HA 0.471 4.816 4.340 0.008 0.000 0.271 101 R C -0.627 175.566 176.300 -0.178 0.000 1.071 101 R CA -0.520 55.464 56.100 -0.194 0.000 0.915 101 R CB 2.603 32.627 30.300 -0.459 0.000 1.228 101 R HN 0.544 nan 8.270 nan 0.000 0.449 102 T N -0.089 114.346 114.554 -0.198 0.000 2.824 102 T HA 0.686 5.041 4.350 0.008 0.000 0.280 102 T C -0.533 173.926 174.700 -0.401 0.000 0.995 102 T CA -0.459 61.563 62.100 -0.129 0.000 1.009 102 T CB 0.621 69.531 68.868 0.071 0.000 0.955 102 T HN 0.261 nan 8.240 nan 0.000 0.452 103 F N 0.704 120.617 119.950 -0.061 0.000 2.556 103 F HA 0.464 4.997 4.527 0.010 0.000 0.327 103 F C 0.402 176.117 175.800 -0.141 0.000 1.059 103 F CA -1.219 56.701 58.000 -0.133 0.000 0.953 103 F CB 1.587 40.370 39.000 -0.362 0.000 1.227 103 F HN 0.478 nan 8.300 nan 0.000 0.478 104 D N 1.730 122.197 120.400 0.112 0.000 2.313 104 D HA 0.301 4.946 4.640 0.008 0.000 0.239 104 D C 0.560 176.874 176.300 0.024 0.000 1.142 104 D CA 0.202 54.233 54.000 0.052 0.000 0.847 104 D CB 1.913 42.748 40.800 0.058 0.000 1.082 104 D HN 0.197 nan 8.370 nan 0.000 0.480 105 V N 2.922 122.832 119.914 -0.006 0.000 2.804 105 V HA 0.061 4.186 4.120 0.008 0.000 0.218 105 V C 0.959 177.076 176.094 0.039 0.000 1.159 105 V CA 0.321 62.620 62.300 -0.002 0.000 1.223 105 V CB 0.053 31.866 31.823 -0.017 0.000 0.917 105 V HN 0.471 nan 8.190 nan 0.000 0.510 106 N N 0.042 118.765 118.700 0.039 0.000 2.813 106 N HA 0.369 5.114 4.740 0.008 0.000 0.282 106 N C 0.660 176.188 175.510 0.029 0.000 1.748 106 N CA 0.873 53.945 53.050 0.036 0.000 0.860 106 N CB 1.003 39.512 38.487 0.038 0.000 1.204 106 N HN 0.743 nan 8.380 nan 0.000 0.490 107 G N 0.630 109.446 108.800 0.027 0.000 2.199 107 G HA2 -0.246 3.719 3.960 0.008 0.000 0.254 107 G HA3 -0.246 3.719 3.960 0.008 0.000 0.254 107 G C 0.088 175.001 174.900 0.022 0.000 0.982 107 G CA 0.112 45.226 45.100 0.022 0.000 0.632 107 G HN 0.470 nan 8.290 nan 0.000 0.529 108 E N -0.321 119.894 120.200 0.025 0.000 2.320 108 E HA 0.600 4.955 4.350 0.008 0.000 0.264 108 E C -0.433 176.179 176.600 0.020 0.000 0.923 108 E CA -0.932 55.482 56.400 0.024 0.000 0.796 108 E CB 1.349 31.069 29.700 0.034 0.000 1.262 108 E HN 0.214 nan 8.360 nan 0.000 0.428 109 K N 1.230 121.639 120.400 0.015 0.000 2.159 109 K HA 0.435 4.760 4.320 0.008 0.000 0.266 109 K C -1.095 175.513 176.600 0.013 0.000 0.975 109 K CA -0.713 55.582 56.287 0.013 0.000 0.865 109 K CB 1.132 33.637 32.500 0.008 0.000 1.087 109 K HN 0.132 nan 8.250 nan 0.000 0.446 110 L N 1.758 122.991 121.223 0.018 0.000 2.349 110 L HA 0.386 4.731 4.340 0.008 0.000 0.278 110 L C -1.083 175.853 176.870 0.110 0.000 0.996 110 L CA 0.133 54.996 54.840 0.039 0.000 0.825 110 L CB 1.978 44.021 42.059 -0.027 0.000 1.243 110 L HN 0.510 nan 8.230 nan 0.000 0.412 111 T N 4.761 119.380 114.554 0.109 0.000 2.758 111 T HA 0.563 4.917 4.350 0.008 0.000 0.285 111 T C -0.571 174.284 174.700 0.258 0.000 0.981 111 T CA -0.282 61.913 62.100 0.159 0.000 0.965 111 T CB 1.185 70.085 68.868 0.053 0.000 0.927 111 T HN 0.368 nan 8.240 nan 0.000 0.448 112 V N 4.629 124.767 119.914 0.373 0.000 2.394 112 V HA 0.578 4.703 4.120 0.008 0.000 0.282 112 V C -0.023 176.315 176.094 0.406 0.000 1.031 112 V CA -0.631 61.938 62.300 0.449 0.000 0.881 112 V CB 1.591 33.731 31.823 0.529 0.000 0.982 112 V HN 0.626 nan 8.190 nan 0.000 0.451 113 V N 5.040 125.173 119.914 0.364 0.000 2.680 113 V HA 0.656 4.781 4.120 0.008 0.000 0.309 113 V C -0.728 175.525 176.094 0.265 0.000 1.052 113 V CA -0.546 61.929 62.300 0.293 0.000 0.908 113 V CB 2.307 34.234 31.823 0.174 0.000 1.001 113 V HN 0.939 nan 8.190 nan 0.000 0.431 114 N N 5.107 123.952 118.700 0.241 0.000 2.372 114 N HA 0.633 5.378 4.740 0.008 0.000 0.291 114 N C -1.451 174.162 175.510 0.171 0.000 1.024 114 N CA -0.332 52.847 53.050 0.215 0.000 0.873 114 N CB 1.481 40.084 38.487 0.192 0.000 1.206 114 N HN 0.769 nan 8.380 nan 0.000 0.486 115 L N 2.739 124.080 121.223 0.195 0.000 2.388 115 L HA 0.548 4.893 4.340 0.008 0.000 0.264 115 L C -0.954 176.082 176.870 0.276 0.000 0.998 115 L CA -0.925 54.037 54.840 0.203 0.000 0.817 115 L CB 2.016 44.176 42.059 0.169 0.000 1.338 115 L HN 0.366 nan 8.230 nan 0.000 0.414 116 L N 1.461 122.781 121.223 0.161 0.000 2.329 116 L HA 0.572 4.917 4.340 0.008 0.000 0.279 116 L C 0.530 177.473 176.870 0.122 0.000 1.014 116 L CA -0.429 54.449 54.840 0.062 0.000 0.814 116 L CB 1.912 43.908 42.059 -0.105 0.000 1.257 116 L HN 0.656 nan 8.230 nan 0.000 0.424 117 G N 1.618 110.340 108.800 -0.130 0.000 2.580 117 G HA2 0.415 4.379 3.960 0.008 0.000 0.278 117 G HA3 0.415 4.379 3.960 0.008 0.000 0.278 117 G C 0.341 175.221 174.900 -0.034 0.000 1.212 117 G CA -0.318 44.704 45.100 -0.130 0.000 0.939 117 G HN 0.771 nan 8.290 nan 0.000 0.513 118 R N -1.349 119.160 120.500 0.014 0.000 2.507 118 R HA 0.167 4.511 4.340 0.008 0.000 0.230 118 R C 0.120 176.399 176.300 -0.034 0.000 0.897 118 R CA -0.248 55.858 56.100 0.009 0.000 1.006 118 R CB 0.673 31.000 30.300 0.046 0.000 1.341 118 R HN 0.307 nan 8.270 nan 0.000 0.604 119 V N 3.402 123.254 119.914 -0.102 0.000 2.585 119 V HA 0.002 4.127 4.120 0.008 0.000 0.296 119 V C 0.167 176.126 176.094 -0.226 0.000 1.035 119 V CA 0.323 62.431 62.300 -0.319 0.000 1.084 119 V CB -0.242 31.266 31.823 -0.526 0.000 0.953 119 V HN 0.354 nan 8.190 nan 0.000 0.483 120 F N 1.507 121.481 119.950 0.040 0.000 3.057 120 F HA -0.233 4.299 4.527 0.009 0.000 0.287 120 F C 0.142 175.969 175.800 0.046 0.000 0.834 120 F CA 0.685 58.712 58.000 0.044 0.000 1.147 120 F CB -2.125 36.901 39.000 0.043 0.000 1.245 120 F HN 0.463 nan 8.300 nan 0.000 0.509 121 M N -1.511 118.179 119.600 0.151 0.000 2.948 121 M HA 0.320 4.805 4.480 0.008 0.000 0.278 121 M C 0.199 176.545 176.300 0.077 0.000 1.293 121 M CA -0.911 54.448 55.300 0.098 0.000 0.777 121 M CB 2.252 34.867 32.600 0.025 0.000 1.713 121 M HN 0.049 nan 8.290 nan 0.000 0.444 122 E N 0.931 121.173 120.200 0.071 0.000 2.373 122 E HA 0.437 4.792 4.350 0.008 0.000 0.267 122 E C -0.870 175.768 176.600 0.062 0.000 1.032 122 E CA -0.323 56.124 56.400 0.078 0.000 0.889 122 E CB 1.130 30.892 29.700 0.103 0.000 0.984 122 E HN 0.613 nan 8.360 nan 0.000 0.425 123 A N 3.780 126.638 122.820 0.065 0.000 2.409 123 A HA 0.426 4.751 4.320 0.008 0.000 0.267 123 A C -0.067 177.556 177.584 0.064 0.000 1.127 123 A CA -0.231 51.840 52.037 0.056 0.000 0.795 123 A CB 0.077 19.109 19.000 0.052 0.000 1.061 123 A HN 0.507 nan 8.150 nan 0.000 0.502 124 V N -0.134 119.807 119.914 0.045 0.000 3.087 124 V HA 0.599 4.723 4.120 0.008 0.000 0.311 124 V C -0.293 175.824 176.094 0.039 0.000 1.333 124 V CA -1.128 61.196 62.300 0.040 0.000 1.054 124 V CB 0.513 32.298 31.823 -0.063 0.000 1.123 124 V HN 0.632 nan 8.190 nan 0.000 0.473 125 D N 1.765 122.187 120.400 0.037 0.000 2.362 125 D HA 0.136 4.781 4.640 0.008 0.000 0.238 125 D C 0.107 176.435 176.300 0.046 0.000 1.212 125 D CA 0.279 54.307 54.000 0.047 0.000 0.902 125 D CB 0.118 40.951 40.800 0.056 0.000 1.180 125 D HN 0.729 nan 8.370 nan 0.000 0.445 126 N N 1.786 120.523 118.700 0.062 0.000 2.427 126 N HA -0.002 4.743 4.740 0.008 0.000 0.269 126 N C -1.736 173.811 175.510 0.063 0.000 1.235 126 N CA -1.265 51.842 53.050 0.094 0.000 0.934 126 N CB 1.145 39.693 38.487 0.101 0.000 1.121 126 N HN 0.136 nan 8.380 nan 0.000 0.480 127 P HA -0.146 nan 4.420 nan 0.000 0.217 127 P C 1.204 178.343 177.300 -0.269 0.000 1.150 127 P CA 1.277 64.278 63.100 -0.165 0.000 0.832 127 P CB -0.010 31.538 31.700 -0.254 0.000 0.787 128 F N 0.736 120.607 119.950 -0.132 0.000 2.102 128 F HA -0.088 4.444 4.527 0.007 0.000 0.298 128 F C 2.861 178.626 175.800 -0.059 0.000 1.105 128 F CA 1.461 59.337 58.000 -0.206 0.000 1.239 128 F CB -0.958 37.790 39.000 -0.420 0.000 0.991 128 F HN -0.213 nan 8.300 nan 0.000 0.474 129 R N -0.706 119.875 120.500 0.135 0.000 2.161 129 R HA -0.026 4.318 4.340 0.008 0.000 0.213 129 R C 2.061 178.402 176.300 0.068 0.000 1.055 129 R CA 1.331 57.493 56.100 0.103 0.000 0.996 129 R CB -0.635 29.709 30.300 0.073 0.000 0.901 129 R HN 0.195 nan 8.270 nan 0.000 0.456 130 T N 1.070 115.649 114.554 0.042 0.000 2.788 130 T HA -0.097 4.258 4.350 0.008 0.000 0.268 130 T C 1.772 176.477 174.700 0.007 0.000 1.044 130 T CA 1.012 63.128 62.100 0.027 0.000 1.139 130 T CB 0.009 68.888 68.868 0.019 0.000 0.867 130 T HN 0.050 nan 8.240 nan 0.000 0.454 131 M N 1.167 120.761 119.600 -0.009 0.000 2.200 131 M HA -0.022 4.462 4.480 0.008 0.000 0.265 131 M C 1.833 178.122 176.300 -0.017 0.000 1.066 131 M CA 1.149 56.428 55.300 -0.036 0.000 1.127 131 M CB -1.037 31.524 32.600 -0.065 0.000 1.379 131 M HN 0.121 nan 8.290 nan 0.000 0.420 132 D N 0.629 121.065 120.400 0.059 0.000 2.149 132 D HA -0.097 4.548 4.640 0.008 0.000 0.198 132 D C 1.945 178.242 176.300 -0.006 0.000 0.990 132 D CA 1.629 55.653 54.000 0.040 0.000 0.839 132 D CB -0.044 40.822 40.800 0.109 0.000 0.948 132 D HN 0.318 nan 8.370 nan 0.000 0.460 133 A N 0.533 123.354 122.820 0.002 0.000 1.873 133 A HA -0.104 4.221 4.320 0.008 0.000 0.215 133 A C 2.233 179.785 177.584 -0.053 0.000 1.186 133 A CA 0.930 52.961 52.037 -0.011 0.000 0.616 133 A CB -0.792 18.216 19.000 0.013 0.000 0.823 133 A HN 0.248 nan 8.150 nan 0.000 0.442 134 L N 0.014 121.190 121.223 -0.079 0.000 1.989 134 L HA -0.106 4.239 4.340 0.008 0.000 0.211 134 L C 2.023 178.773 176.870 -0.201 0.000 1.071 134 L CA 1.663 56.397 54.840 -0.177 0.000 0.749 134 L CB -0.369 41.561 42.059 -0.215 0.000 0.890 134 L HN 0.396 nan 8.230 nan 0.000 0.431 135 L N -0.387 120.743 121.223 -0.155 0.000 2.651 135 L HA -0.174 4.171 4.340 0.008 0.000 0.236 135 L C 1.936 178.735 176.870 -0.119 0.000 1.173 135 L CA 0.649 55.401 54.840 -0.146 0.000 0.843 135 L CB -0.677 41.304 42.059 -0.130 0.000 0.964 135 L HN 0.450 nan 8.230 nan 0.000 0.454 136 E N -0.305 119.833 120.200 -0.105 0.000 2.400 136 E HA 0.035 4.390 4.350 0.008 0.000 0.195 136 E C 0.646 177.194 176.600 -0.087 0.000 1.012 136 E CA -0.189 56.164 56.400 -0.077 0.000 0.875 136 E CB 0.407 30.077 29.700 -0.050 0.000 0.859 136 E HN 0.473 nan 8.360 nan 0.000 0.498 137 R N 1.468 121.892 120.500 -0.128 0.000 2.774 137 R HA 0.007 4.352 4.340 0.008 0.000 0.269 137 R C 0.536 176.766 176.300 -0.117 0.000 1.068 137 R CA 0.616 56.636 56.100 -0.134 0.000 1.180 137 R CB 0.276 30.438 30.300 -0.230 0.000 1.077 137 R HN 0.123 nan 8.270 nan 0.000 0.513 138 D N -0.253 120.092 120.400 -0.091 0.000 2.500 138 D HA -0.032 4.612 4.640 0.008 0.000 0.217 138 D C -0.258 176.003 176.300 -0.065 0.000 1.159 138 D CA 0.054 54.011 54.000 -0.071 0.000 0.828 138 D CB 0.327 41.099 40.800 -0.046 0.000 1.039 138 D HN 0.550 nan 8.370 nan 0.000 0.512 139 D N 0.665 121.017 120.400 -0.079 0.000 2.670 139 D HA 0.111 4.755 4.640 0.008 0.000 0.255 139 D C 1.294 177.548 176.300 -0.077 0.000 1.286 139 D CA -0.400 53.567 54.000 -0.054 0.000 0.830 139 D CB -0.150 40.639 40.800 -0.018 0.000 1.065 139 D HN 0.167 nan 8.370 nan 0.000 0.486 140 L N -0.356 120.796 121.223 -0.118 0.000 2.354 140 L HA 0.318 4.662 4.340 0.008 0.000 0.212 140 L C 1.763 178.587 176.870 -0.077 0.000 1.091 140 L CA 0.455 55.214 54.840 -0.136 0.000 0.828 140 L CB -0.496 41.439 42.059 -0.207 0.000 0.973 140 L HN 0.350 nan 8.230 nan 0.000 0.461 141 G N 0.519 109.280 108.800 -0.066 0.000 2.556 141 G HA2 -0.315 3.650 3.960 0.008 0.000 0.283 141 G HA3 -0.315 3.650 3.960 0.008 0.000 0.283 141 G C 0.112 174.972 174.900 -0.067 0.000 1.177 141 G CA 0.116 45.188 45.100 -0.047 0.000 0.978 141 G HN 0.157 nan 8.290 nan 0.000 0.554 142 T N 1.427 115.945 114.554 -0.060 0.000 2.737 142 T HA 0.485 4.840 4.350 0.008 0.000 0.296 142 T C 0.367 174.996 174.700 -0.119 0.000 0.922 142 T CA 0.037 62.063 62.100 -0.124 0.000 1.079 142 T CB 1.220 70.019 68.868 -0.116 0.000 0.892 142 T HN 0.782 nan 8.240 nan 0.000 0.514 143 V N 5.113 124.932 119.914 -0.158 0.000 2.439 143 V HA 0.522 4.647 4.120 0.008 0.000 0.282 143 V C -0.379 175.668 176.094 -0.077 0.000 1.039 143 V CA -0.897 61.349 62.300 -0.090 0.000 0.913 143 V CB 1.012 32.766 31.823 -0.116 0.000 0.983 143 V HN 0.787 nan 8.190 nan 0.000 0.460 144 F N 5.247 125.149 119.950 -0.080 0.000 2.482 144 F HA 0.756 5.287 4.527 0.007 0.000 0.331 144 F C -0.555 175.246 175.800 0.002 0.000 1.115 144 F CA -0.618 57.367 58.000 -0.025 0.000 0.955 144 F CB 1.746 40.816 39.000 0.116 0.000 1.136 144 F HN 0.258 nan 8.300 nan 0.000 0.452 145 V N 5.004 124.566 119.914 -0.586 0.000 2.448 145 V HA 0.270 4.395 4.120 0.008 0.000 0.295 145 V C -0.981 174.833 176.094 -0.467 0.000 1.025 145 V CA -0.763 61.344 62.300 -0.321 0.000 0.859 145 V CB 1.525 33.193 31.823 -0.258 0.000 0.988 145 V HN 0.673 nan 8.190 nan 0.000 0.431 146 D N 4.234 124.613 120.400 -0.035 0.000 2.467 146 D HA 0.178 4.823 4.640 0.008 0.000 0.220 146 D C -0.890 175.526 176.300 0.193 0.000 1.103 146 D CA -0.457 53.577 54.000 0.057 0.000 0.886 146 D CB 0.669 41.686 40.800 0.361 0.000 1.025 146 D HN 0.235 nan 8.370 nan 0.000 0.514 147 F N 4.842 124.754 119.950 -0.063 0.000 2.404 147 F HA 0.195 4.728 4.527 0.009 0.000 0.359 147 F C -0.174 175.661 175.800 0.060 0.000 1.134 147 F CA -0.809 57.178 58.000 -0.022 0.000 1.160 147 F CB 0.196 39.148 39.000 -0.081 0.000 1.186 147 F HN 0.382 nan 8.300 nan 0.000 0.526 148 H N 5.836 124.859 119.070 -0.078 0.000 2.872 148 H HA 0.612 5.173 4.556 0.008 0.000 0.273 148 H C -0.980 174.085 175.328 -0.439 0.000 1.205 148 H CA 0.006 55.959 56.048 -0.157 0.000 1.342 148 H CB 0.340 30.078 29.762 -0.040 0.000 1.469 148 H HN 0.774 nan 8.280 nan 0.000 0.487 149 A N 3.721 126.184 122.820 -0.595 0.000 2.593 149 A HA 0.269 4.594 4.320 0.008 0.000 0.290 149 A C 0.419 177.888 177.584 -0.192 0.000 1.126 149 A CA -0.692 51.025 52.037 -0.534 0.000 0.695 149 A CB 1.724 20.169 19.000 -0.925 0.000 1.290 149 A HN 0.626 nan 8.150 nan 0.000 0.414 150 E N 0.323 120.497 120.200 -0.042 0.000 2.132 150 E HA 0.383 4.738 4.350 0.008 0.000 0.193 150 E C 0.844 177.522 176.600 0.130 0.000 0.951 150 E CA 0.972 57.447 56.400 0.125 0.000 0.843 150 E CB 0.176 30.031 29.700 0.259 0.000 0.807 150 E HN 1.008 nan 8.360 nan 0.000 0.467 151 A N 0.768 123.665 122.820 0.128 0.000 2.454 151 A HA 0.236 4.561 4.320 0.008 0.000 0.260 151 A C 1.203 178.849 177.584 0.104 0.000 1.106 151 A CA 0.414 52.540 52.037 0.148 0.000 0.780 151 A CB 0.116 19.108 19.000 -0.013 0.000 1.044 151 A HN 0.414 nan 8.150 nan 0.000 0.498 152 T N 0.102 114.732 114.554 0.127 0.000 2.915 152 T HA -0.175 4.180 4.350 0.008 0.000 0.269 152 T C 1.813 176.604 174.700 0.152 0.000 1.071 152 T CA 1.732 63.909 62.100 0.127 0.000 1.132 152 T CB -0.605 68.332 68.868 0.115 0.000 0.878 152 T HN 0.972 nan 8.240 nan 0.000 0.479 153 S N 1.668 117.449 115.700 0.135 0.000 2.368 153 S HA -0.119 4.356 4.470 0.008 0.000 0.224 153 S C 2.080 176.791 174.600 0.185 0.000 1.029 153 S CA 1.133 59.414 58.200 0.135 0.000 0.988 153 S CB -0.582 62.670 63.200 0.087 0.000 0.838 153 S HN 0.715 nan 8.310 nan 0.000 0.462 154 E N 1.416 121.735 120.200 0.198 0.000 2.152 154 E HA -0.076 4.278 4.350 0.008 0.000 0.192 154 E C 1.955 178.857 176.600 0.503 0.000 0.983 154 E CA 0.803 57.419 56.400 0.360 0.000 0.818 154 E CB -0.017 29.846 29.700 0.272 0.000 0.758 154 E HN 0.581 nan 8.360 nan 0.000 0.467 155 K N 0.298 120.913 120.400 0.358 0.000 2.044 155 K HA -0.067 4.258 4.320 0.008 0.000 0.204 155 K C 2.112 178.927 176.600 0.359 0.000 1.049 155 K CA 1.166 57.716 56.287 0.439 0.000 0.945 155 K CB 0.028 32.696 32.500 0.279 0.000 0.724 155 K HN 0.134 nan 8.250 nan 0.000 0.440 156 E N 0.732 121.072 120.200 0.233 0.000 2.110 156 E HA -0.170 4.185 4.350 0.008 0.000 0.193 156 E C 2.053 178.641 176.600 -0.019 0.000 0.988 156 E CA 1.009 57.397 56.400 -0.021 0.000 0.804 156 E CB -0.056 29.711 29.700 0.111 0.000 0.745 156 E HN 0.299 nan 8.360 nan 0.000 0.458 157 A N 1.283 124.243 122.820 0.233 0.000 1.898 157 A HA -0.179 4.146 4.320 0.008 0.000 0.216 157 A C 2.127 179.937 177.584 0.377 0.000 1.181 157 A CA 1.455 53.691 52.037 0.331 0.000 0.620 157 A CB -0.374 18.805 19.000 0.299 0.000 0.819 157 A HN 0.174 nan 8.150 nan 0.000 0.442 158 M N 0.575 120.370 119.600 0.325 0.000 2.279 158 M HA 0.002 4.487 4.480 0.008 0.000 0.264 158 M C 1.830 178.115 176.300 -0.025 0.000 1.062 158 M CA 1.522 56.851 55.300 0.049 0.000 1.099 158 M CB -0.840 31.438 32.600 -0.537 0.000 1.394 158 M HN 0.302 nan 8.290 nan 0.000 0.426 159 G N -1.305 107.389 108.800 -0.176 0.000 2.394 159 G HA2 -0.215 3.750 3.960 0.008 0.000 0.215 159 G HA3 -0.215 3.750 3.960 0.008 0.000 0.215 159 G C 1.252 175.905 174.900 -0.411 0.000 1.165 159 G CA 0.534 45.343 45.100 -0.486 0.000 0.784 159 G HN 0.656 nan 8.290 nan 0.000 0.535 160 W N -0.511 120.722 121.300 -0.111 0.000 2.436 160 W HA 0.092 4.756 4.660 0.007 0.000 0.284 160 W C 2.394 178.926 176.519 0.021 0.000 1.225 160 W CA 0.575 57.886 57.345 -0.056 0.000 1.271 160 W CB -0.105 29.330 29.460 -0.042 0.000 1.114 160 W HN 0.314 nan 8.180 nan 0.000 0.559 161 H N -0.296 118.880 119.070 0.177 0.000 2.457 161 H HA -0.085 4.476 4.556 0.007 0.000 0.294 161 H C 1.551 176.907 175.328 0.046 0.000 1.064 161 H CA 1.475 57.601 56.048 0.130 0.000 1.330 161 H CB -0.006 29.891 29.762 0.225 0.000 1.395 161 H HN -0.025 nan 8.280 nan 0.000 0.541 162 L N 0.136 121.304 121.223 -0.092 0.000 2.693 162 L HA 0.412 4.757 4.340 0.008 0.000 0.235 162 L C 0.797 177.597 176.870 -0.116 0.000 1.127 162 L CA 0.450 55.180 54.840 -0.183 0.000 0.914 162 L CB -0.536 41.420 42.059 -0.171 0.000 1.193 162 L HN 0.239 nan 8.230 nan 0.000 0.502 163 A N -0.140 122.647 122.820 -0.054 0.000 2.548 163 A HA 0.426 4.751 4.320 0.008 0.000 0.247 163 A C 1.548 179.122 177.584 -0.017 0.000 1.067 163 A CA 0.832 52.857 52.037 -0.021 0.000 0.757 163 A CB -0.561 18.483 19.000 0.074 0.000 0.996 163 A HN 0.725 nan 8.150 nan 0.000 0.504 164 G N 2.210 110.994 108.800 -0.026 0.000 2.195 164 G HA2 -0.268 3.697 3.960 0.008 0.000 0.246 164 G HA3 -0.268 3.697 3.960 0.008 0.000 0.246 164 G C 0.573 175.440 174.900 -0.055 0.000 0.984 164 G CA 0.562 45.646 45.100 -0.026 0.000 0.633 164 G HN 1.596 nan 8.290 nan 0.000 0.525 165 R N -1.264 119.185 120.500 -0.085 0.000 2.569 165 R HA 0.678 5.023 4.340 0.008 0.000 0.422 165 R C -0.393 175.830 176.300 -0.127 0.000 0.980 165 R CA -0.139 55.899 56.100 -0.104 0.000 1.164 165 R CB 0.836 31.065 30.300 -0.118 0.000 1.520 165 R HN 0.501 nan 8.270 nan 0.000 0.567 166 V N 0.205 120.040 119.914 -0.131 0.000 2.969 166 V HA 0.439 4.563 4.120 0.008 0.000 0.304 166 V C 0.231 176.221 176.094 -0.174 0.000 1.192 166 V CA -0.288 61.914 62.300 -0.163 0.000 0.962 166 V CB 2.186 33.906 31.823 -0.172 0.000 1.045 166 V HN 0.229 nan 8.190 nan 0.000 0.428 167 A N 3.219 125.878 122.820 -0.267 0.000 2.016 167 A HA 0.756 5.081 4.320 0.008 0.000 0.217 167 A C 0.836 178.315 177.584 -0.176 0.000 1.162 167 A CA 1.256 53.081 52.037 -0.354 0.000 0.662 167 A CB 0.009 18.449 19.000 -0.935 0.000 0.812 167 A HN 1.761 nan 8.150 nan 0.000 0.450 168 A N -1.835 120.871 122.820 -0.191 0.000 2.594 168 A HA 0.568 4.893 4.320 0.008 0.000 0.296 168 A C -1.461 175.903 177.584 -0.367 0.000 1.061 168 A CA -0.292 51.671 52.037 -0.123 0.000 0.689 168 A CB 1.114 20.211 19.000 0.161 0.000 1.280 168 A HN 0.532 nan 8.150 nan 0.000 0.406 169 V N 2.529 122.279 119.914 -0.273 0.000 2.439 169 V HA 0.380 4.505 4.120 0.008 0.000 0.277 169 V C -1.286 174.631 176.094 -0.294 0.000 1.008 169 V CA -0.029 62.111 62.300 -0.266 0.000 0.846 169 V CB 0.825 32.639 31.823 -0.015 0.000 1.031 169 V HN 0.658 nan 8.190 nan 0.000 0.441 170 I N 3.903 124.178 120.570 -0.492 0.000 2.362 170 I HA 0.676 4.851 4.170 0.008 0.000 0.289 170 I C 0.960 176.922 176.117 -0.258 0.000 0.994 170 I CA 0.159 61.213 61.300 -0.411 0.000 1.158 170 I CB 1.751 39.464 38.000 -0.479 0.000 1.315 170 I HN 0.566 nan 8.210 nan 0.000 0.451 171 G N 3.767 112.475 108.800 -0.154 0.000 2.504 171 G HA2 0.714 4.679 3.960 0.008 0.000 0.288 171 G HA3 0.714 4.679 3.960 0.008 0.000 0.288 171 G C -0.368 174.566 174.900 0.057 0.000 1.182 171 G CA -0.112 44.969 45.100 -0.032 0.000 0.894 171 G HN 0.608 nan 8.290 nan 0.000 0.521 172 T N -3.387 111.209 114.554 0.070 0.000 2.681 172 T HA 0.513 4.868 4.350 0.008 0.000 0.296 172 T C 0.165 174.828 174.700 -0.062 0.000 1.157 172 T CA 0.162 62.354 62.100 0.153 0.000 1.025 172 T CB 1.701 70.822 68.868 0.421 0.000 1.441 172 T HN 1.330 nan 8.240 nan 0.000 0.504 173 H N -1.240 117.732 119.070 -0.163 0.000 4.345 173 H HA -0.246 4.315 4.556 0.009 0.000 0.114 173 H C 0.978 176.062 175.328 -0.407 0.000 0.634 173 H CA 2.042 57.854 56.048 -0.393 0.000 1.188 173 H CB -1.526 27.647 29.762 -0.982 0.000 0.541 173 H HN 0.933 nan 8.280 nan 0.000 0.669 174 T N -1.958 112.378 114.554 -0.364 0.000 3.081 174 T HA 0.080 4.435 4.350 0.008 0.000 0.250 174 T C 0.880 175.351 174.700 -0.382 0.000 1.100 174 T CA 1.051 62.884 62.100 -0.445 0.000 1.038 174 T CB -0.179 68.555 68.868 -0.222 0.000 0.962 174 T HN 0.582 nan 8.240 nan 0.000 0.516 175 H N -0.914 118.000 119.070 -0.259 0.000 4.188 175 H HA -0.122 4.439 4.556 0.008 0.000 0.157 175 H C -0.066 175.038 175.328 -0.373 0.000 0.845 175 H CA 0.671 56.450 56.048 -0.449 0.000 1.246 175 H CB -2.144 27.049 29.762 -0.949 0.000 0.933 175 H HN 0.454 nan 8.280 nan 0.000 0.413 176 V N 3.806 123.652 119.914 -0.113 0.000 2.384 176 V HA 0.337 4.462 4.120 0.008 0.000 0.287 176 V C -1.701 174.384 176.094 -0.016 0.000 1.020 176 V CA -1.379 60.874 62.300 -0.078 0.000 0.850 176 V CB 2.241 34.005 31.823 -0.098 0.000 0.987 176 V HN -0.017 nan 8.190 nan 0.000 0.436 177 P HA 0.170 nan 4.420 nan 0.000 0.272 177 P C -0.234 177.072 177.300 0.009 0.000 1.223 177 P CA 0.095 63.215 63.100 0.034 0.000 0.784 177 P CB 0.757 32.489 31.700 0.054 0.000 0.923 178 T N -2.250 112.306 114.554 0.003 0.000 2.925 178 T HA 0.595 4.950 4.350 0.008 0.000 0.285 178 T C 0.848 175.550 174.700 0.003 0.000 1.021 178 T CA -0.738 61.361 62.100 -0.002 0.000 1.042 178 T CB 1.382 70.243 68.868 -0.012 0.000 1.037 178 T HN 0.359 nan 8.240 nan 0.000 0.481 179 A N 0.879 123.706 122.820 0.011 0.000 2.379 179 A HA 0.240 4.565 4.320 0.008 0.000 0.236 179 A C 1.236 178.836 177.584 0.027 0.000 1.272 179 A CA 0.001 52.048 52.037 0.017 0.000 0.886 179 A CB -0.579 18.431 19.000 0.016 0.000 0.962 179 A HN 0.886 nan 8.150 nan 0.000 0.504 180 D N -0.666 119.752 120.400 0.030 0.000 2.319 180 D HA 0.004 4.649 4.640 0.008 0.000 0.230 180 D C 0.047 176.380 176.300 0.055 0.000 1.094 180 D CA 0.127 54.162 54.000 0.058 0.000 0.856 180 D CB -1.265 39.593 40.800 0.097 0.000 0.915 180 D HN 0.069 nan 8.370 nan 0.000 0.517 181 T N 1.608 116.175 114.554 0.021 0.000 2.718 181 T HA -0.053 4.301 4.350 0.008 0.000 0.265 181 T C 0.358 175.091 174.700 0.054 0.000 1.014 181 T CA 0.381 62.492 62.100 0.018 0.000 1.172 181 T CB 0.525 69.406 68.868 0.021 0.000 1.007 181 T HN 0.243 nan 8.240 nan 0.000 0.500 182 R N 2.467 123.013 120.500 0.077 0.000 2.752 182 R HA 0.499 4.844 4.340 0.008 0.000 0.271 182 R C -1.676 174.678 176.300 0.090 0.000 1.026 182 R CA -0.849 55.304 56.100 0.087 0.000 0.901 182 R CB 1.484 31.843 30.300 0.100 0.000 1.243 182 R HN 0.573 nan 8.270 nan 0.000 0.463 183 I N 4.260 124.877 120.570 0.079 0.000 2.390 183 I HA 0.274 4.449 4.170 0.008 0.000 0.283 183 I C 0.124 176.277 176.117 0.061 0.000 1.016 183 I CA -0.675 60.672 61.300 0.078 0.000 1.151 183 I CB 1.433 39.486 38.000 0.088 0.000 1.293 183 I HN 0.354 nan 8.210 nan 0.000 0.458 184 L N 5.834 127.069 121.223 0.020 0.000 2.461 184 L HA 0.187 4.532 4.340 0.008 0.000 0.272 184 L C 0.878 177.794 176.870 0.076 0.000 1.197 184 L CA -0.277 54.569 54.840 0.010 0.000 0.836 184 L CB 0.124 42.085 42.059 -0.163 0.000 1.105 184 L HN 0.560 nan 8.230 nan 0.000 0.477 185 K N 1.588 122.071 120.400 0.137 0.000 2.586 185 K HA 0.017 4.342 4.320 0.008 0.000 0.280 185 K C 0.984 177.634 176.600 0.083 0.000 0.972 185 K CA 1.115 57.468 56.287 0.110 0.000 1.040 185 K CB 0.111 32.684 32.500 0.122 0.000 0.870 185 K HN 0.870 nan 8.250 nan 0.000 0.497 186 G N 2.010 110.845 108.800 0.058 0.000 2.176 186 G HA2 -0.186 3.779 3.960 0.008 0.000 0.232 186 G HA3 -0.186 3.779 3.960 0.008 0.000 0.232 186 G C 0.609 175.527 174.900 0.030 0.000 0.986 186 G CA 0.103 45.225 45.100 0.037 0.000 0.643 186 G HN 1.530 nan 8.290 nan 0.000 0.522 187 G N -1.120 107.708 108.800 0.046 0.000 2.248 187 G HA2 0.088 4.053 3.960 0.008 0.000 0.263 187 G HA3 0.088 4.053 3.960 0.008 0.000 0.263 187 G C 0.026 174.959 174.900 0.054 0.000 1.082 187 G CA 0.816 45.951 45.100 0.058 0.000 0.863 187 G HN 1.613 nan 8.290 nan 0.000 0.495 188 T N 0.673 115.251 114.554 0.040 0.000 2.809 188 T HA 0.711 5.066 4.350 0.008 0.000 0.296 188 T C 0.630 175.366 174.700 0.060 0.000 1.015 188 T CA 0.372 62.486 62.100 0.024 0.000 0.954 188 T CB 1.591 70.439 68.868 -0.032 0.000 0.950 188 T HN 1.369 nan 8.240 nan 0.000 0.450 189 A N 3.562 126.454 122.820 0.119 0.000 2.445 189 A HA 0.623 4.948 4.320 0.008 0.000 0.242 189 A C -0.747 176.904 177.584 0.113 0.000 1.075 189 A CA -0.147 51.968 52.037 0.131 0.000 0.777 189 A CB 0.139 19.254 19.000 0.192 0.000 1.013 189 A HN 0.884 nan 8.150 nan 0.000 0.493 190 Y N -0.185 120.081 120.300 -0.055 0.000 2.552 190 Y HA 0.553 5.108 4.550 0.008 0.000 0.337 190 Y C -0.782 175.080 175.900 -0.064 0.000 1.094 190 Y CA -0.458 57.579 58.100 -0.106 0.000 1.028 190 Y CB 1.642 39.986 38.460 -0.194 0.000 1.321 190 Y HN 0.780 nan 8.280 nan 0.000 0.456 191 Q N 3.164 122.332 119.800 -1.053 0.000 2.331 191 Q HA 0.200 4.545 4.340 0.008 0.000 0.249 191 Q C -0.040 175.442 176.000 -0.864 0.000 0.913 191 Q CA 0.170 55.551 55.803 -0.703 0.000 0.874 191 Q CB 1.830 30.411 28.738 -0.261 0.000 1.384 191 Q HN 0.946 nan 8.270 nan 0.000 0.427 192 T N 0.318 114.488 114.554 -0.640 0.000 2.778 192 T HA -0.112 4.242 4.350 0.008 0.000 0.269 192 T C 0.394 175.004 174.700 -0.151 0.000 1.050 192 T CA 1.499 63.437 62.100 -0.271 0.000 1.137 192 T CB 0.084 68.957 68.868 0.008 0.000 0.860 192 T HN 0.510 nan 8.240 nan 0.000 0.468 193 D N -0.692 119.640 120.400 -0.114 0.000 2.861 193 D HA 0.503 5.148 4.640 0.008 0.000 0.216 193 D C 0.662 176.985 176.300 0.037 0.000 1.323 193 D CA 0.077 54.063 54.000 -0.023 0.000 0.917 193 D CB 1.889 42.683 40.800 -0.010 0.000 1.582 193 D HN 0.126 nan 8.370 nan 0.000 0.576 194 A N 2.418 125.318 122.820 0.132 0.000 1.978 194 A HA 0.336 4.661 4.320 0.008 0.000 0.220 194 A C 1.243 178.933 177.584 0.176 0.000 1.170 194 A CA 1.835 54.001 52.037 0.215 0.000 0.636 194 A CB -0.630 18.649 19.000 0.465 0.000 0.810 194 A HN 1.143 nan 8.150 nan 0.000 0.448 195 G N -2.324 106.580 108.800 0.174 0.000 2.661 195 G HA2 0.241 4.206 3.960 0.008 0.000 0.685 195 G HA3 0.241 4.206 3.960 0.008 0.000 0.685 195 G C -0.343 174.729 174.900 0.287 0.000 1.298 195 G CA -0.304 44.904 45.100 0.181 0.000 0.855 195 G HN 1.616 nan 8.290 nan 0.000 0.560 196 F N -1.104 118.857 119.950 0.019 0.000 2.585 196 F HA 0.938 5.470 4.527 0.008 0.000 0.350 196 F C 0.229 175.983 175.800 -0.077 0.000 1.074 196 F CA -1.664 56.307 58.000 -0.048 0.000 1.032 196 F CB 1.230 40.089 39.000 -0.236 0.000 1.330 196 F HN 0.596 nan 8.300 nan 0.000 0.495 197 T N 1.645 115.947 114.554 -0.419 0.000 2.977 197 T HA 0.712 5.067 4.350 0.008 0.000 0.346 197 T C -0.092 174.103 174.700 -0.842 0.000 1.140 197 T CA -0.140 61.653 62.100 -0.512 0.000 1.040 197 T CB 0.204 68.916 68.868 -0.259 0.000 1.046 197 T HN 1.185 nan 8.240 nan 0.000 0.494 198 G N 3.565 111.660 108.800 -1.175 0.000 2.427 198 G HA2 0.581 4.546 3.960 0.008 0.000 0.306 198 G HA3 0.581 4.546 3.960 0.008 0.000 0.306 198 G C -3.217 171.333 174.900 -0.585 0.000 1.280 198 G CA -0.992 43.551 45.100 -0.929 0.000 0.837 198 G HN 0.261 nan 8.290 nan 0.000 0.482 199 P HA -0.038 nan 4.420 nan 0.000 0.258 199 P C 0.039 177.391 177.300 0.087 0.000 1.172 199 P CA 0.661 63.730 63.100 -0.052 0.000 0.762 199 P CB 0.771 32.452 31.700 -0.031 0.000 0.764 200 H N 2.640 121.688 119.070 -0.036 0.000 2.395 200 H HA -0.029 4.532 4.556 0.008 0.000 0.299 200 H C 0.001 175.320 175.328 -0.016 0.000 1.070 200 H CA 1.396 57.435 56.048 -0.014 0.000 1.356 200 H CB 0.177 29.901 29.762 -0.063 0.000 1.401 200 H HN 0.323 nan 8.280 nan 0.000 0.524 201 D N 0.625 120.987 120.400 -0.062 0.000 2.473 201 D HA 0.291 4.936 4.640 0.008 0.000 0.226 201 D C -0.286 175.966 176.300 -0.080 0.000 1.089 201 D CA 0.026 53.945 54.000 -0.135 0.000 0.883 201 D CB 1.070 41.814 40.800 -0.093 0.000 1.029 201 D HN 0.455 nan 8.370 nan 0.000 0.517 202 S N 0.670 116.309 115.700 -0.102 0.000 2.671 202 S HA 0.506 4.981 4.470 0.008 0.000 0.270 202 S C -1.134 173.395 174.600 -0.118 0.000 1.166 202 S CA -0.887 57.258 58.200 -0.092 0.000 0.868 202 S CB 0.816 63.959 63.200 -0.095 0.000 1.190 202 S HN 0.200 nan 8.310 nan 0.000 0.494 203 I N 1.698 122.194 120.570 -0.123 0.000 2.428 203 I HA 0.476 4.650 4.170 0.008 0.000 0.279 203 I C 0.497 176.502 176.117 -0.187 0.000 1.040 203 I CA -0.523 60.704 61.300 -0.120 0.000 1.171 203 I CB 0.747 38.718 38.000 -0.049 0.000 1.312 203 I HN 0.848 nan 8.210 nan 0.000 0.470 204 I N 4.677 125.096 120.570 -0.253 0.000 5.574 204 I HA -0.402 3.773 4.170 0.008 0.000 0.209 204 I C 1.043 176.863 176.117 -0.494 0.000 1.800 204 I CA 1.196 62.313 61.300 -0.306 0.000 1.734 204 I CB -0.592 37.298 38.000 -0.183 0.000 3.304 204 I HN 0.947 nan 8.210 nan 0.000 0.243 205 G N -0.806 107.672 108.800 -0.535 0.000 2.296 205 G HA2 -0.187 3.778 3.960 0.008 0.000 0.188 205 G HA3 -0.187 3.778 3.960 0.008 0.000 0.188 205 G C 0.165 174.765 174.900 -0.500 0.000 1.000 205 G CA 0.156 44.718 45.100 -0.897 0.000 0.672 205 G HN 0.492 nan 8.290 nan 0.000 0.483 206 S N 0.549 116.094 115.700 -0.258 0.000 2.672 206 S HA 0.763 5.237 4.470 0.008 0.000 0.276 206 S C 0.752 175.323 174.600 -0.047 0.000 1.207 206 S CA 0.174 58.324 58.200 -0.083 0.000 1.002 206 S CB 1.612 64.706 63.200 -0.178 0.000 0.998 206 S HN 1.520 nan 8.310 nan 0.000 0.542 207 A N 1.107 123.945 122.820 0.029 0.000 2.498 207 A HA 0.311 4.636 4.320 0.008 0.000 0.239 207 A C 1.198 178.798 177.584 0.027 0.000 1.068 207 A CA -0.277 51.783 52.037 0.038 0.000 0.766 207 A CB -0.418 18.630 19.000 0.080 0.000 1.003 207 A HN 0.848 nan 8.150 nan 0.000 0.497 208 I N 0.666 121.244 120.570 0.013 0.000 2.226 208 I HA -0.250 3.925 4.170 0.008 0.000 0.245 208 I C 2.432 178.572 176.117 0.038 0.000 1.100 208 I CA 1.983 63.290 61.300 0.013 0.000 1.374 208 I CB -0.306 37.692 38.000 -0.003 0.000 1.057 208 I HN 1.013 nan 8.210 nan 0.000 0.413 209 E N 1.366 121.594 120.200 0.048 0.000 2.038 209 E HA -0.216 4.139 4.350 0.008 0.000 0.195 209 E C 2.258 178.897 176.600 0.064 0.000 1.000 209 E CA 1.625 58.055 56.400 0.049 0.000 0.803 209 E CB -0.344 29.389 29.700 0.054 0.000 0.750 209 E HN 0.472 nan 8.360 nan 0.000 0.448 210 G N 1.276 110.162 108.800 0.143 0.000 2.628 210 G HA2 -0.256 3.709 3.960 0.008 0.000 0.217 210 G HA3 -0.256 3.709 3.960 0.008 0.000 0.217 210 G C -0.767 174.283 174.900 0.249 0.000 1.240 210 G CA 1.381 46.635 45.100 0.257 0.000 0.792 210 G HN 0.360 nan 8.290 nan 0.000 0.593 211 P HA -0.053 nan 4.420 nan 0.000 0.216 211 P C 2.142 179.464 177.300 0.035 0.000 1.150 211 P CA 0.618 63.741 63.100 0.038 0.000 0.837 211 P CB -0.105 31.553 31.700 -0.070 0.000 0.786 212 L N -0.843 120.441 121.223 0.102 0.000 2.017 212 L HA -0.234 4.111 4.340 0.008 0.000 0.208 212 L C 2.445 179.341 176.870 0.043 0.000 1.073 212 L CA 1.589 56.510 54.840 0.135 0.000 0.745 212 L CB -0.610 41.489 42.059 0.067 0.000 0.894 212 L HN -0.011 nan 8.230 nan 0.000 0.432 213 Q N -0.500 119.235 119.800 -0.108 0.000 2.170 213 Q HA -0.187 4.158 4.340 0.008 0.000 0.203 213 Q C 2.228 178.045 176.000 -0.305 0.000 0.976 213 Q CA 1.163 56.779 55.803 -0.311 0.000 0.858 213 Q CB -0.283 28.029 28.738 -0.711 0.000 0.907 213 Q HN 0.436 nan 8.270 nan 0.000 0.433 214 R N -0.468 119.907 120.500 -0.208 0.000 2.066 214 R HA -0.073 4.272 4.340 0.008 0.000 0.232 214 R C 2.180 178.443 176.300 -0.063 0.000 1.131 214 R CA 0.949 56.983 56.100 -0.109 0.000 0.955 214 R CB -0.317 29.903 30.300 -0.134 0.000 0.851 214 R HN 0.224 nan 8.270 nan 0.000 0.432 215 F N 0.929 120.881 119.950 0.003 0.000 2.171 215 F HA -0.150 4.382 4.527 0.008 0.000 0.300 215 F C 2.318 178.111 175.800 -0.012 0.000 1.090 215 F CA 1.085 59.084 58.000 -0.002 0.000 1.293 215 F CB -0.496 38.495 39.000 -0.015 0.000 1.013 215 F HN -0.025 nan 8.300 nan 0.000 0.486 216 L N -0.911 120.406 121.223 0.157 0.000 2.068 216 L HA -0.124 4.221 4.340 0.008 0.000 0.204 216 L C 2.428 179.332 176.870 0.056 0.000 1.076 216 L CA 1.750 56.638 54.840 0.079 0.000 0.753 216 L CB -0.782 41.298 42.059 0.037 0.000 0.910 216 L HN 0.212 nan 8.230 nan 0.000 0.439 217 T N -4.442 110.135 114.554 0.039 0.000 3.081 217 T HA 0.047 4.402 4.350 0.008 0.000 0.250 217 T C 0.694 175.436 174.700 0.069 0.000 1.100 217 T CA 0.130 62.264 62.100 0.057 0.000 1.038 217 T CB -0.004 68.914 68.868 0.084 0.000 0.962 217 T HN 0.406 nan 8.240 nan 0.000 0.516 218 E N 0.357 120.598 120.200 0.069 0.000 2.883 218 E HA -0.199 4.156 4.350 0.008 0.000 0.271 218 E C -0.205 176.433 176.600 0.065 0.000 1.049 218 E CA 0.377 56.816 56.400 0.065 0.000 0.817 218 E CB -1.283 28.454 29.700 0.062 0.000 1.407 218 E HN 0.627 nan 8.360 nan 0.000 0.434 219 R N 0.666 121.225 120.500 0.098 0.000 2.599 219 R HA 0.338 4.683 4.340 0.008 0.000 0.295 219 R C -2.466 173.928 176.300 0.158 0.000 0.963 219 R CA -2.251 53.909 56.100 0.100 0.000 0.883 219 R CB 1.415 31.777 30.300 0.103 0.000 1.171 219 R HN -0.112 nan 8.270 nan 0.000 0.450 220 P HA -0.023 nan 4.420 nan 0.000 0.265 220 P C -1.051 176.209 177.300 -0.067 0.000 1.193 220 P CA 0.337 63.435 63.100 -0.002 0.000 0.765 220 P CB 0.642 32.303 31.700 -0.066 0.000 0.823 221 H N 0.251 119.202 119.070 -0.199 0.000 2.717 221 H HA 0.402 4.963 4.556 0.008 0.000 0.366 221 H C 0.175 175.255 175.328 -0.413 0.000 1.132 221 H CA -0.764 55.163 56.048 -0.202 0.000 1.180 221 H CB 1.714 31.423 29.762 -0.089 0.000 1.678 221 H HN 0.291 nan 8.280 nan 0.000 0.537 222 R N 3.311 123.700 120.500 -0.184 0.000 2.316 222 R HA 0.216 4.561 4.340 0.008 0.000 0.314 222 R C -1.160 175.101 176.300 -0.065 0.000 1.069 222 R CA -0.211 55.766 56.100 -0.205 0.000 0.959 222 R CB 0.011 30.265 30.300 -0.077 0.000 0.987 222 R HN 0.755 nan 8.270 nan 0.000 0.446 223 Y N 0.805 121.173 120.300 0.112 0.000 2.512 223 Y HA 0.773 5.328 4.550 0.008 0.000 0.348 223 Y C -0.057 175.932 175.900 0.149 0.000 0.990 223 Y CA -1.397 56.774 58.100 0.118 0.000 1.033 223 Y CB 1.745 40.269 38.460 0.107 0.000 1.259 223 Y HN 0.604 nan 8.280 nan 0.000 0.461 224 G N 0.729 109.741 108.800 0.353 0.000 3.140 224 G HA2 0.529 4.494 3.960 0.008 0.000 0.271 224 G HA3 0.529 4.494 3.960 0.008 0.000 0.271 224 G C -1.295 173.740 174.900 0.225 0.000 1.370 224 G CA -1.192 44.078 45.100 0.283 0.000 1.014 224 G HN 0.594 nan 8.290 nan 0.000 0.541 225 V N 0.954 120.999 119.914 0.217 0.000 2.673 225 V HA 0.406 4.531 4.120 0.008 0.000 0.303 225 V C 1.232 177.407 176.094 0.135 0.000 1.046 225 V CA 0.080 62.516 62.300 0.226 0.000 1.126 225 V CB 0.653 32.610 31.823 0.222 0.000 0.934 225 V HN 0.987 nan 8.190 nan 0.000 0.487 226 A N 4.606 127.479 122.820 0.088 0.000 2.346 226 A HA 0.587 4.912 4.320 0.008 0.000 0.252 226 A C 0.125 177.736 177.584 0.044 0.000 1.089 226 A CA -0.397 51.667 52.037 0.044 0.000 0.797 226 A CB 0.279 19.278 19.000 -0.001 0.000 1.047 226 A HN 0.992 nan 8.150 nan 0.000 0.494 227 E N -0.583 119.636 120.200 0.032 0.000 2.339 227 E HA 0.801 5.156 4.350 0.008 0.000 0.262 227 E C 0.281 176.891 176.600 0.017 0.000 0.934 227 E CA -0.292 56.124 56.400 0.027 0.000 0.802 227 E CB 0.607 30.326 29.700 0.031 0.000 1.275 227 E HN 1.933 nan 8.360 nan 0.000 0.427 228 G N -0.157 108.651 108.800 0.014 0.000 2.447 228 G HA2 -0.130 3.835 3.960 0.008 0.000 0.220 228 G HA3 -0.130 3.835 3.960 0.008 0.000 0.220 228 G C -0.995 173.909 174.900 0.008 0.000 1.261 228 G CA -0.630 44.477 45.100 0.012 0.000 1.000 228 G HN 0.595 nan 8.290 nan 0.000 0.515 229 R N 0.103 120.610 120.500 0.011 0.000 2.638 229 R HA 0.446 4.791 4.340 0.008 0.000 0.268 229 R C 0.669 176.963 176.300 -0.010 0.000 1.006 229 R CA 0.788 56.883 56.100 -0.008 0.000 1.088 229 R CB 0.254 30.550 30.300 -0.006 0.000 0.950 229 R HN 1.266 nan 8.270 nan 0.000 0.419 230 A N 2.203 124.986 122.820 -0.061 0.000 2.337 230 A HA 0.402 4.727 4.320 0.008 0.000 0.331 230 A C -0.581 176.907 177.584 -0.160 0.000 1.137 230 A CA -0.842 51.140 52.037 -0.092 0.000 0.807 230 A CB 1.025 19.974 19.000 -0.085 0.000 1.250 230 A HN 0.819 nan 8.150 nan 0.000 0.468 231 E N 0.897 120.993 120.200 -0.173 0.000 2.244 231 E HA 0.727 5.082 4.350 0.008 0.000 0.266 231 E C -1.555 174.956 176.600 -0.149 0.000 0.914 231 E CA -0.778 55.504 56.400 -0.196 0.000 0.794 231 E CB 1.964 31.596 29.700 -0.113 0.000 1.210 231 E HN 0.536 nan 8.360 nan 0.000 0.414 232 L N 2.475 123.657 121.223 -0.069 0.000 2.406 232 L HA 0.511 4.855 4.340 0.008 0.000 0.272 232 L C -1.592 175.308 176.870 0.049 0.000 0.980 232 L CA -0.549 54.278 54.840 -0.021 0.000 0.831 232 L CB 1.463 43.535 42.059 0.021 0.000 1.253 232 L HN 0.590 nan 8.230 nan 0.000 0.406 233 N N 3.366 122.097 118.700 0.052 0.000 2.314 233 N HA 0.808 5.553 4.740 0.008 0.000 0.304 233 N C -0.616 174.956 175.510 0.105 0.000 1.073 233 N CA -0.358 52.754 53.050 0.104 0.000 0.822 233 N CB 2.448 41.005 38.487 0.117 0.000 1.280 233 N HN 0.803 nan 8.380 nan 0.000 0.489 234 G N -0.456 108.444 108.800 0.166 0.000 2.606 234 G HA2 0.513 4.478 3.960 0.008 0.000 0.300 234 G HA3 0.513 4.478 3.960 0.008 0.000 0.300 234 G C -1.800 173.218 174.900 0.195 0.000 1.360 234 G CA -0.351 44.832 45.100 0.138 0.000 0.783 234 G HN 0.274 nan 8.290 nan 0.000 0.484 235 V N 0.340 120.370 119.914 0.193 0.000 2.525 235 V HA 0.725 4.850 4.120 0.008 0.000 0.299 235 V C 0.380 176.527 176.094 0.089 0.000 1.034 235 V CA -0.564 61.837 62.300 0.168 0.000 0.863 235 V CB 1.146 33.088 31.823 0.198 0.000 0.999 235 V HN 1.347 nan 8.190 nan 0.000 0.423 236 A N 6.140 129.012 122.820 0.087 0.000 2.309 236 A HA 0.929 5.253 4.320 0.008 0.000 0.298 236 A C -0.718 176.865 177.584 -0.002 0.000 1.165 236 A CA -0.259 51.825 52.037 0.078 0.000 0.821 236 A CB 0.477 19.622 19.000 0.241 0.000 1.102 236 A HN 0.809 nan 8.150 nan 0.000 0.500 237 L N 1.416 122.598 121.223 -0.067 0.000 2.376 237 L HA 0.506 4.851 4.340 0.008 0.000 0.258 237 L C -0.568 176.163 176.870 -0.231 0.000 1.013 237 L CA -0.543 54.161 54.840 -0.227 0.000 0.822 237 L CB 2.366 44.182 42.059 -0.405 0.000 1.388 237 L HN 0.835 nan 8.230 nan 0.000 0.413 238 H N 1.046 119.964 119.070 -0.254 0.000 2.800 238 H HA 0.469 5.030 4.556 0.008 0.000 0.322 238 H C -1.336 173.960 175.328 -0.054 0.000 0.979 238 H CA -0.657 55.304 56.048 -0.145 0.000 1.277 238 H CB 1.418 31.173 29.762 -0.013 0.000 1.484 238 H HN 0.216 nan 8.280 nan 0.000 0.512 239 F N 1.635 121.713 119.950 0.213 0.000 2.425 239 F HA 0.360 4.892 4.527 0.009 0.000 0.331 239 F C 0.360 176.214 175.800 0.089 0.000 1.085 239 F CA -0.907 57.177 58.000 0.140 0.000 1.028 239 F CB 1.679 40.759 39.000 0.132 0.000 1.177 239 F HN 0.501 nan 8.300 nan 0.000 0.487 240 E N 0.308 120.677 120.200 0.282 0.000 2.349 240 E HA 0.448 4.803 4.350 0.008 0.000 0.290 240 E C 0.045 176.707 176.600 0.103 0.000 0.901 240 E CA -0.176 56.314 56.400 0.151 0.000 0.800 240 E CB 1.330 31.096 29.700 0.111 0.000 1.303 240 E HN 0.832 nan 8.360 nan 0.000 0.397 241 G N 2.825 111.668 108.800 0.071 0.000 2.221 241 G HA2 -0.220 3.744 3.960 0.008 0.000 0.265 241 G HA3 -0.220 3.744 3.960 0.008 0.000 0.265 241 G C 0.880 175.790 174.900 0.016 0.000 1.041 241 G CA 0.599 45.721 45.100 0.037 0.000 0.807 241 G HN 1.557 nan 8.290 nan 0.000 0.502 242 G N -1.758 107.045 108.800 0.004 0.000 2.159 242 G HA2 -0.246 3.719 3.960 0.008 0.000 0.256 242 G HA3 -0.246 3.719 3.960 0.008 0.000 0.256 242 G C 0.265 175.115 174.900 -0.082 0.000 0.977 242 G CA 1.303 46.364 45.100 -0.065 0.000 0.652 242 G HN 1.089 nan 8.290 nan 0.000 0.531 243 K N -0.254 120.149 120.400 0.006 0.000 2.395 243 K HA 0.767 5.091 4.320 0.008 0.000 0.247 243 K C -0.096 176.630 176.600 0.210 0.000 0.973 243 K CA -0.305 56.012 56.287 0.050 0.000 0.828 243 K CB 2.180 34.716 32.500 0.059 0.000 1.272 243 K HN 0.504 nan 8.250 nan 0.000 0.439 244 A N 0.756 123.734 122.820 0.263 0.000 2.289 244 A HA 0.288 4.613 4.320 0.008 0.000 0.298 244 A C 0.685 178.416 177.584 0.244 0.000 1.208 244 A CA -0.356 51.936 52.037 0.426 0.000 0.845 244 A CB 0.084 19.340 19.000 0.427 0.000 1.125 244 A HN 0.826 nan 8.150 nan 0.000 0.517 245 T N -1.206 113.488 114.554 0.232 0.000 3.010 245 T HA 0.577 4.932 4.350 0.008 0.000 0.257 245 T C 0.308 175.098 174.700 0.150 0.000 1.020 245 T CA 0.603 62.803 62.100 0.167 0.000 0.938 245 T CB 0.059 69.019 68.868 0.153 0.000 1.049 245 T HN 1.805 nan 8.240 nan 0.000 0.522 246 A N 0.286 123.193 122.820 0.145 0.000 2.555 246 A HA 0.830 5.155 4.320 0.008 0.000 0.297 246 A C -1.252 176.330 177.584 -0.002 0.000 1.060 246 A CA -0.509 51.566 52.037 0.064 0.000 0.710 246 A CB 1.035 20.066 19.000 0.051 0.000 1.282 246 A HN 1.050 nan 8.150 nan 0.000 0.399 247 A N 2.185 125.006 122.820 0.001 0.000 2.437 247 A HA 0.823 5.148 4.320 0.008 0.000 0.293 247 A C -0.891 176.699 177.584 0.010 0.000 1.038 247 A CA 0.126 52.166 52.037 0.004 0.000 0.708 247 A CB 1.070 20.102 19.000 0.054 0.000 1.251 247 A HN 1.475 nan 8.150 nan 0.000 0.409 248 E N 2.166 122.375 120.200 0.014 0.000 2.366 248 E HA 0.553 4.907 4.350 0.008 0.000 0.278 248 E C -0.991 175.651 176.600 0.070 0.000 0.923 248 E CA -1.033 55.388 56.400 0.035 0.000 0.761 248 E CB 1.474 31.189 29.700 0.025 0.000 1.231 248 E HN 0.597 nan 8.360 nan 0.000 0.443 249 R N 1.213 121.752 120.500 0.065 0.000 2.594 249 R HA 0.186 4.531 4.340 0.008 0.000 0.272 249 R C -1.022 175.346 176.300 0.113 0.000 1.074 249 R CA -0.170 55.981 56.100 0.085 0.000 1.105 249 R CB 0.457 30.786 30.300 0.047 0.000 1.008 249 R HN 0.544 nan 8.270 nan 0.000 0.472 250 Y N 2.122 122.446 120.300 0.041 0.000 2.350 250 Y HA 0.380 4.935 4.550 0.008 0.000 0.338 250 Y C -0.697 175.224 175.900 0.034 0.000 0.961 250 Y CA -0.774 57.354 58.100 0.046 0.000 1.100 250 Y CB 1.155 39.641 38.460 0.043 0.000 1.179 250 Y HN 0.467 nan 8.280 nan 0.000 0.454 251 R N 6.502 126.685 120.500 -0.528 0.000 2.604 251 R HA 0.526 4.871 4.340 0.008 0.000 0.281 251 R C -2.465 173.646 176.300 -0.314 0.000 1.020 251 R CA -0.720 55.221 56.100 -0.265 0.000 0.899 251 R CB 1.520 31.734 30.300 -0.144 0.000 1.205 251 R HN 0.715 nan 8.270 nan 0.000 0.450 252 F N 5.671 125.428 119.950 -0.322 0.000 2.581 252 F HA 0.559 5.091 4.527 0.008 0.000 0.311 252 F C -1.567 174.070 175.800 -0.272 0.000 1.113 252 F CA -0.871 56.940 58.000 -0.315 0.000 0.935 252 F CB 1.438 40.183 39.000 -0.424 0.000 1.232 252 F HN 0.251 nan 8.300 nan 0.000 0.445 253 I N 5.683 125.550 120.570 -1.172 0.000 2.410 253 I HA 0.212 4.387 4.170 0.008 0.000 0.286 253 I C -0.332 175.075 176.117 -1.184 0.000 1.009 253 I CA -0.590 60.121 61.300 -0.981 0.000 1.111 253 I CB 1.480 39.020 38.000 -0.768 0.000 1.262 253 I HN 0.702 nan 8.210 nan 0.000 0.443 254 E N 5.065 124.763 120.200 -0.837 0.000 2.404 254 E HA 0.132 4.487 4.350 0.008 0.000 0.261 254 E C -0.689 175.747 176.600 -0.273 0.000 1.074 254 E CA -0.571 55.569 56.400 -0.433 0.000 0.917 254 E CB 1.101 30.777 29.700 -0.041 0.000 0.965 254 E HN 0.385 nan 8.360 nan 0.000 0.433 255 D N 0.000 120.315 120.400 -0.141 0.000 6.856 255 D HA 0.000 4.645 4.640 0.008 0.000 0.175 255 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 255 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 255 D HN 0.000 nan 8.370 nan 0.000 0.683