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 2i2u_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.285 176.300 -0.025 0.000 1.140 8 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 8 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 9 L N 2.625 123.839 121.223 -0.014 0.000 2.044 9 L HA 0.150 4.489 4.340 -0.000 0.000 0.205 9 L C 2.423 179.295 176.870 0.002 0.000 1.075 9 L CA 2.710 57.551 54.840 0.001 0.000 0.747 9 L CB -0.562 41.501 42.059 0.007 0.000 0.903 9 L HN 0.589 nan 8.230 nan 0.000 0.435 10 K N -0.186 120.209 120.400 -0.008 0.000 2.281 10 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 10 K C 1.418 178.016 176.600 -0.004 0.000 1.046 10 K CA 1.238 57.520 56.287 -0.009 0.000 0.938 10 K CB -0.702 31.785 32.500 -0.021 0.000 0.737 10 K HN 0.298 nan 8.250 nan 0.000 0.458 11 A N 1.664 124.484 122.820 -0.001 0.000 2.236 11 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 11 A C 1.776 179.389 177.584 0.048 0.000 1.287 11 A CA 0.381 52.428 52.037 0.016 0.000 0.909 11 A CB -0.890 18.118 19.000 0.014 0.000 0.839 11 A HN 0.525 nan 8.150 nan 0.000 0.486 12 G N -1.293 107.535 108.800 0.047 0.000 2.708 12 G HA2 0.117 4.077 3.960 -0.000 0.000 0.210 12 G HA3 0.117 4.077 3.960 -0.000 0.000 0.210 12 G C 0.707 175.674 174.900 0.112 0.000 1.141 12 G CA 1.107 46.265 45.100 0.097 0.000 0.788 12 G HN 0.450 nan 8.290 nan 0.000 0.531 13 V N 1.120 121.041 119.914 0.011 0.000 3.214 13 V HA 0.089 4.209 4.120 -0.000 0.000 0.330 13 V C 1.845 177.734 176.094 -0.343 0.000 1.403 13 V CA 0.105 62.266 62.300 -0.232 0.000 1.143 13 V CB -0.475 31.158 31.823 -0.316 0.000 1.098 13 V HN 0.655 nan 8.190 nan 0.000 0.463 14 H N 0.271 119.254 119.070 -0.145 0.000 2.489 14 H HA -0.129 4.427 4.556 -0.000 0.000 0.293 14 H C 1.468 176.797 175.328 0.002 0.000 1.066 14 H CA 1.412 57.404 56.048 -0.093 0.000 1.305 14 H CB -0.244 29.506 29.762 -0.021 0.000 1.386 14 H HN 0.447 nan 8.280 nan 0.000 0.551 15 F N 0.361 119.960 119.950 -0.585 0.000 2.536 15 F HA -0.409 4.118 4.527 -0.000 0.000 0.718 15 F C 1.613 176.883 175.800 -0.883 0.000 0.502 15 F CA 1.684 59.341 58.000 -0.571 0.000 0.763 15 F CB -1.549 37.264 39.000 -0.312 0.000 1.584 15 F HN 0.576 nan 8.300 nan 0.000 0.270 16 G N 1.240 109.737 108.800 -0.506 0.000 2.545 16 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.279 16 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.279 16 G C -0.119 174.628 174.900 -0.255 0.000 1.131 16 G CA 0.630 45.477 45.100 -0.420 0.000 1.100 16 G HN 1.121 nan 8.290 nan 0.000 0.525 17 H N -0.520 118.542 119.070 -0.013 0.000 3.870 17 H HA 0.476 5.031 4.556 -0.000 0.000 0.305 17 H C 1.100 176.492 175.328 0.108 0.000 0.984 17 H CA 0.717 56.767 56.048 0.003 0.000 1.064 17 H CB -0.577 29.183 29.762 -0.004 0.000 1.859 17 H HN 0.677 nan 8.280 nan 0.000 1.158 18 Q N -0.417 119.703 119.800 0.533 0.000 2.449 18 Q HA -0.195 4.144 4.340 -0.000 0.000 0.300 18 Q C 1.057 177.372 176.000 0.525 0.000 1.317 18 Q CA 0.852 56.965 55.803 0.517 0.000 0.836 18 Q CB -1.346 27.666 28.738 0.455 0.000 0.935 18 Q HN 0.813 nan 8.270 nan 0.000 0.305 19 T N 1.547 116.358 114.554 0.427 0.000 2.516 19 T HA -0.199 4.151 4.350 -0.000 0.000 0.261 19 T C 0.326 175.127 174.700 0.169 0.000 1.130 19 T CA 1.944 64.166 62.100 0.203 0.000 1.193 19 T CB 0.198 69.109 68.868 0.072 0.000 0.864 19 T HN 0.448 nan 8.240 nan 0.000 0.410 20 R N 0.036 120.445 120.500 -0.152 0.000 2.569 20 R HA 0.426 4.766 4.340 -0.000 0.000 0.293 20 R C -1.268 174.631 176.300 -0.667 0.000 1.186 20 R CA -0.339 55.683 56.100 -0.130 0.000 0.956 20 R CB 1.234 31.451 30.300 -0.139 0.000 1.196 20 R HN 0.518 nan 8.270 nan 0.000 0.444 21 Y N 0.542 120.836 120.300 -0.011 0.000 2.610 21 Y HA 0.072 4.622 4.550 -0.000 0.000 0.102 21 Y C 0.975 176.488 175.900 -0.645 0.000 0.950 21 Y CA -0.135 57.827 58.100 -0.231 0.000 1.839 21 Y CB -0.357 38.107 38.460 0.006 0.000 1.162 21 Y HN 0.525 nan 8.280 nan 0.000 0.205 22 W N 2.280 123.603 121.300 0.039 0.000 1.184 22 W HA -0.355 4.305 4.660 -0.000 0.000 0.244 22 W C -0.094 176.389 176.519 -0.060 0.000 0.777 22 W CA 1.057 58.353 57.345 -0.081 0.000 0.898 22 W CB -1.485 27.760 29.460 -0.359 0.000 0.896 22 W HN 0.660 nan 8.180 nan 0.000 0.587 23 N N 0.864 119.698 118.700 0.223 0.000 3.452 23 N HA 0.124 4.864 4.740 -0.000 0.000 0.231 23 N C -2.439 173.265 175.510 0.323 0.000 1.264 23 N CA -0.499 52.566 53.050 0.026 0.000 0.928 23 N CB 1.074 39.579 38.487 0.030 0.000 1.547 23 N HN -0.134 nan 8.380 nan 0.000 0.509 24 P HA -0.175 nan 4.420 nan 0.000 0.219 24 P C -0.439 176.939 177.300 0.129 0.000 1.158 24 P CA 1.994 65.221 63.100 0.210 0.000 0.895 24 P CB 0.080 31.833 31.700 0.089 0.000 0.792 25 K N -0.720 119.743 120.400 0.105 0.000 2.243 25 K HA 0.249 4.569 4.320 -0.000 0.000 0.232 25 K C 0.854 177.493 176.600 0.066 0.000 1.237 25 K CA 0.446 56.796 56.287 0.104 0.000 1.161 25 K CB -0.881 31.705 32.500 0.143 0.000 1.505 25 K HN 0.165 nan 8.250 nan 0.000 0.271 26 M N -0.885 118.588 119.600 -0.211 0.000 5.322 26 M HA -0.045 4.435 4.480 -0.000 0.000 0.658 26 M C 0.076 176.148 176.300 -0.379 0.000 2.258 26 M CA 0.267 55.419 55.300 -0.247 0.000 0.487 26 M CB 0.248 32.907 32.600 0.098 0.000 1.957 26 M HN 0.209 nan 8.290 nan 0.000 0.741 27 K N 1.000 121.144 120.400 -0.426 0.000 2.329 27 K HA 0.326 4.646 4.320 -0.000 0.000 0.198 27 K C -1.457 174.902 176.600 -0.402 0.000 1.085 27 K CA 0.697 56.761 56.287 -0.371 0.000 0.961 27 K CB -0.309 32.025 32.500 -0.277 0.000 0.971 27 K HN 0.205 nan 8.250 nan 0.000 0.502 28 P HA -0.119 nan 4.420 nan 0.000 0.215 28 P C 0.630 177.823 177.300 -0.178 0.000 1.157 28 P CA 1.251 64.195 63.100 -0.259 0.000 0.868 28 P CB -0.111 31.513 31.700 -0.127 0.000 0.788 29 F N -2.553 117.388 119.950 -0.014 0.000 2.798 29 F HA 0.448 4.975 4.527 -0.000 0.000 0.291 29 F C 0.563 176.332 175.800 -0.050 0.000 1.174 29 F CA -0.971 57.010 58.000 -0.032 0.000 1.392 29 F CB -0.895 38.093 39.000 -0.019 0.000 0.966 29 F HN -0.141 nan 8.300 nan 0.000 0.509 30 I N -0.634 119.848 120.570 -0.146 0.000 3.133 30 I HA 0.401 4.571 4.170 -0.000 0.000 0.311 30 I C 0.040 176.109 176.117 -0.079 0.000 1.072 30 I CA -1.191 60.036 61.300 -0.121 0.000 1.015 30 I CB 1.696 39.555 38.000 -0.235 0.000 1.233 30 I HN -0.015 nan 8.210 nan 0.000 0.473 31 F N 1.513 121.366 119.950 -0.162 0.000 2.134 31 F HA 0.390 4.917 4.527 -0.000 0.000 0.269 31 F C 0.907 176.601 175.800 -0.176 0.000 1.175 31 F CA -0.018 57.903 58.000 -0.133 0.000 1.227 31 F CB 0.145 39.081 39.000 -0.106 0.000 1.625 31 F HN 0.290 nan 8.300 nan 0.000 0.500 32 G N -0.633 108.408 108.800 0.403 0.000 2.416 32 G HA2 0.527 4.487 3.960 -0.000 0.000 0.329 32 G HA3 0.527 4.487 3.960 -0.000 0.000 0.329 32 G C -1.358 173.494 174.900 -0.080 0.000 1.173 32 G CA -0.404 44.747 45.100 0.085 0.000 0.929 32 G HN 0.779 nan 8.290 nan 0.000 0.475 33 A N 2.841 125.605 122.820 -0.093 0.000 2.898 33 A HA 0.321 4.641 4.320 -0.000 0.000 0.288 33 A C 1.080 178.613 177.584 -0.085 0.000 1.771 33 A CA -0.202 51.779 52.037 -0.093 0.000 1.383 33 A CB -0.652 18.330 19.000 -0.029 0.000 1.028 33 A HN 0.688 nan 8.150 nan 0.000 0.595 34 R N 2.469 122.885 120.500 -0.140 0.000 2.349 34 R HA 0.397 4.737 4.340 -0.000 0.000 0.299 34 R C -0.629 175.605 176.300 -0.110 0.000 1.027 34 R CA -0.775 55.244 56.100 -0.134 0.000 0.958 34 R CB 0.412 30.584 30.300 -0.212 0.000 1.047 34 R HN 0.540 nan 8.270 nan 0.000 0.468 35 N N 1.949 120.602 118.700 -0.079 0.000 2.746 35 N HA -0.216 4.523 4.740 -0.000 0.000 0.250 35 N C -1.190 174.292 175.510 -0.046 0.000 1.055 35 N CA 1.334 54.345 53.050 -0.064 0.000 0.699 35 N CB -1.336 37.100 38.487 -0.084 0.000 0.919 35 N HN 0.962 nan 8.380 nan 0.000 0.548 36 K N -3.006 117.376 120.400 -0.030 0.000 4.814 36 K HA -0.045 4.275 4.320 -0.000 0.000 0.295 36 K C -0.596 176.006 176.600 0.003 0.000 0.828 36 K CA 0.886 57.167 56.287 -0.010 0.000 0.895 36 K CB -1.139 31.357 32.500 -0.008 0.000 1.810 36 K HN 0.592 nan 8.250 nan 0.000 0.418 37 V N 1.000 120.922 119.914 0.013 0.000 3.062 37 V HA 0.223 4.343 4.120 -0.000 0.000 0.261 37 V C -1.487 174.642 176.094 0.058 0.000 1.772 37 V CA -0.915 61.417 62.300 0.053 0.000 0.967 37 V CB 1.631 33.472 31.823 0.031 0.000 1.331 37 V HN 0.768 nan 8.190 nan 0.000 0.459 38 H N 5.593 124.673 119.070 0.016 0.000 2.683 38 H HA 0.680 5.236 4.556 -0.000 0.000 0.339 38 H C -0.482 174.796 175.328 -0.083 0.000 1.081 38 H CA 0.214 56.211 56.048 -0.084 0.000 1.432 38 H CB 0.714 30.440 29.762 -0.061 0.000 1.462 38 H HN 0.534 nan 8.280 nan 0.000 0.557 39 I N 6.414 126.620 120.570 -0.607 0.000 2.608 39 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 39 I C -0.119 175.772 176.117 -0.377 0.000 1.049 39 I CA -0.854 60.221 61.300 -0.375 0.000 1.063 39 I CB 1.633 39.454 38.000 -0.299 0.000 1.248 39 I HN 0.576 nan 8.210 nan 0.000 0.424 40 I N 2.534 123.066 120.570 -0.064 0.000 2.342 40 I HA 0.305 4.474 4.170 -0.000 0.000 0.291 40 I C 0.483 176.736 176.117 0.227 0.000 1.010 40 I CA -0.677 60.664 61.300 0.068 0.000 1.308 40 I CB 0.367 38.486 38.000 0.199 0.000 1.400 40 I HN 0.486 nan 8.210 nan 0.000 0.488 41 N N 4.393 123.165 118.700 0.119 0.000 2.394 41 N HA -0.062 4.678 4.740 -0.000 0.000 0.282 41 N C 0.779 176.298 175.510 0.015 0.000 1.351 41 N CA -0.066 53.014 53.050 0.050 0.000 0.936 41 N CB 0.488 38.943 38.487 -0.053 0.000 1.274 41 N HN 0.621 nan 8.380 nan 0.000 0.489 42 L N 3.365 124.638 121.223 0.082 0.000 2.353 42 L HA -0.076 4.264 4.340 -0.000 0.000 0.220 42 L C 1.239 178.055 176.870 -0.090 0.000 1.133 42 L CA 1.680 56.462 54.840 -0.098 0.000 0.798 42 L CB -0.193 41.898 42.059 0.054 0.000 0.922 42 L HN 0.598 nan 8.230 nan 0.000 0.445 43 E N -0.793 119.343 120.200 -0.105 0.000 2.060 43 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 43 E C 1.653 178.234 176.600 -0.031 0.000 0.974 43 E CA 0.597 56.949 56.400 -0.081 0.000 0.808 43 E CB -0.299 29.319 29.700 -0.137 0.000 0.768 43 E HN 0.041 nan 8.360 nan 0.000 0.453 44 K N 0.947 121.332 120.400 -0.024 0.000 2.699 44 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 44 K C 0.614 177.249 176.600 0.058 0.000 1.008 44 K CA 0.649 56.958 56.287 0.036 0.000 1.100 44 K CB -0.653 31.904 32.500 0.095 0.000 0.878 44 K HN 0.091 nan 8.250 nan 0.000 0.496 45 T N -1.844 112.730 114.554 0.033 0.000 2.976 45 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 45 T C 1.578 176.367 174.700 0.148 0.000 1.051 45 T CA 0.791 62.915 62.100 0.041 0.000 1.141 45 T CB 0.012 68.851 68.868 -0.050 0.000 0.881 45 T HN 0.093 nan 8.240 nan 0.000 0.461 46 V N 2.087 122.103 119.914 0.171 0.000 2.788 46 V HA 0.072 4.191 4.120 -0.000 0.000 0.251 46 V C -1.165 175.122 176.094 0.322 0.000 1.068 46 V CA 0.550 63.065 62.300 0.358 0.000 1.090 46 V CB -0.491 31.496 31.823 0.273 0.000 0.710 46 V HN 0.258 nan 8.190 nan 0.000 0.467 47 P HA -0.216 nan 4.420 nan 0.000 0.208 47 P C 2.046 179.411 177.300 0.108 0.000 1.189 47 P CA 2.477 65.629 63.100 0.087 0.000 0.931 47 P CB -0.270 31.460 31.700 0.050 0.000 0.783 48 M N -2.338 117.367 119.600 0.174 0.000 2.192 48 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 48 M C 2.135 178.625 176.300 0.316 0.000 1.071 48 M CA 2.127 57.630 55.300 0.338 0.000 1.082 48 M CB -1.656 31.107 32.600 0.272 0.000 1.373 48 M HN -0.073 nan 8.290 nan 0.000 0.408 49 F N 2.021 122.077 119.950 0.176 0.000 2.031 49 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 49 F C 1.905 177.770 175.800 0.108 0.000 1.133 49 F CA 1.931 60.041 58.000 0.183 0.000 1.188 49 F CB -1.159 37.962 39.000 0.202 0.000 0.974 49 F HN 0.180 nan 8.300 nan 0.000 0.473 50 N N -0.258 117.878 118.700 -0.941 0.000 2.258 50 N HA -0.260 4.480 4.740 -0.000 0.000 0.187 50 N C 1.708 176.940 175.510 -0.465 0.000 1.012 50 N CA 1.045 53.531 53.050 -0.939 0.000 0.870 50 N CB -0.193 38.020 38.487 -0.457 0.000 0.977 50 N HN 0.395 nan 8.380 nan 0.000 0.434 51 E N 1.201 121.228 120.200 -0.287 0.000 2.112 51 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 51 E C 1.535 177.937 176.600 -0.329 0.000 0.979 51 E CA 0.957 57.185 56.400 -0.286 0.000 0.814 51 E CB -0.299 29.233 29.700 -0.280 0.000 0.762 51 E HN 0.275 nan 8.360 nan 0.000 0.460 52 A N 0.285 122.980 122.820 -0.208 0.000 2.259 52 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 52 A C 1.315 178.838 177.584 -0.102 0.000 1.178 52 A CA 0.507 52.480 52.037 -0.107 0.000 0.734 52 A CB -0.542 18.541 19.000 0.139 0.000 0.774 52 A HN 0.266 nan 8.150 nan 0.000 0.481 53 L N -0.654 120.461 121.223 -0.180 0.000 2.737 53 L HA 0.071 4.410 4.340 -0.000 0.000 0.246 53 L C 2.021 178.820 176.870 -0.118 0.000 1.153 53 L CA 0.923 55.677 54.840 -0.144 0.000 0.920 53 L CB -0.823 41.111 42.059 -0.209 0.000 1.090 53 L HN 0.381 nan 8.230 nan 0.000 0.430 54 A N -1.297 121.446 122.820 -0.129 0.000 2.337 54 A HA 0.173 4.493 4.320 -0.000 0.000 0.227 54 A C 1.471 179.009 177.584 -0.078 0.000 1.259 54 A CA 0.341 52.308 52.037 -0.116 0.000 0.870 54 A CB -0.047 18.860 19.000 -0.155 0.000 0.927 54 A HN 0.280 nan 8.150 nan 0.000 0.497 55 E N -1.212 118.957 120.200 -0.052 0.000 2.524 55 E HA 0.077 4.427 4.350 -0.000 0.000 0.136 55 E C 0.745 177.348 176.600 0.005 0.000 0.846 55 E CA -0.010 56.372 56.400 -0.029 0.000 1.374 55 E CB -0.361 29.317 29.700 -0.037 0.000 1.087 55 E HN 0.466 nan 8.360 nan 0.000 0.513 56 L N 0.384 121.616 121.223 0.015 0.000 2.141 56 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 56 L C 0.999 177.891 176.870 0.037 0.000 1.094 56 L CA 1.688 56.561 54.840 0.054 0.000 0.763 56 L CB -0.048 42.046 42.059 0.058 0.000 0.908 56 L HN 0.122 nan 8.230 nan 0.000 0.437 57 N N -2.053 116.653 118.700 0.010 0.000 2.181 57 N HA -0.045 4.695 4.740 -0.000 0.000 0.207 57 N C 1.451 176.959 175.510 -0.003 0.000 1.182 57 N CA -0.253 52.799 53.050 0.004 0.000 0.893 57 N CB 0.197 38.681 38.487 -0.004 0.000 1.032 57 N HN -0.067 nan 8.380 nan 0.000 0.513 58 K N 1.750 122.145 120.400 -0.008 0.000 2.360 58 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 58 K C 0.775 177.369 176.600 -0.010 0.000 1.046 58 K CA 1.085 57.363 56.287 -0.014 0.000 0.940 58 K CB 0.028 32.515 32.500 -0.021 0.000 0.748 58 K HN 0.516 nan 8.250 nan 0.000 0.465 59 I N -4.700 115.869 120.570 -0.002 0.000 4.160 59 I HA 0.267 4.437 4.170 -0.000 0.000 0.325 59 I C 1.252 177.370 176.117 0.002 0.000 1.455 59 I CA -0.176 61.123 61.300 -0.001 0.000 1.142 59 I CB 0.555 38.555 38.000 -0.000 0.000 1.262 59 I HN -0.222 nan 8.210 nan 0.000 0.483 60 A N 0.946 123.768 122.820 0.004 0.000 2.067 60 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 60 A C 2.071 179.652 177.584 -0.004 0.000 1.156 60 A CA 1.273 53.311 52.037 0.003 0.000 0.683 60 A CB -0.294 18.709 19.000 0.005 0.000 0.808 60 A HN 0.397 nan 8.150 nan 0.000 0.455 61 S N -0.652 115.045 115.700 -0.006 0.000 2.631 61 S HA 0.072 4.542 4.470 -0.000 0.000 0.217 61 S C 1.488 176.084 174.600 -0.007 0.000 0.958 61 S CA 0.600 58.796 58.200 -0.007 0.000 0.920 61 S CB -0.118 63.077 63.200 -0.008 0.000 0.776 61 S HN 0.851 nan 8.310 nan 0.000 0.517 62 R N 0.758 121.253 120.500 -0.008 0.000 3.372 62 R HA 0.362 4.701 4.340 -0.000 0.000 0.150 62 R C -0.147 176.145 176.300 -0.013 0.000 0.739 62 R CA -0.368 55.727 56.100 -0.009 0.000 1.041 62 R CB -0.223 30.072 30.300 -0.009 0.000 1.530 62 R HN 0.051 nan 8.270 nan 0.000 0.534 63 K N 1.243 121.634 120.400 -0.015 0.000 2.598 63 K HA -0.206 4.114 4.320 -0.000 0.000 0.593 63 K C -0.536 176.040 176.600 -0.039 0.000 2.574 63 K CA 1.452 57.723 56.287 -0.027 0.000 1.992 63 K CB -0.996 31.484 32.500 -0.032 0.000 2.737 63 K HN 0.663 nan 8.250 nan 0.000 0.172 64 G N 1.986 110.742 108.800 -0.074 0.000 2.401 64 G HA2 0.050 4.009 3.960 -0.000 0.000 0.068 64 G HA3 0.050 4.009 3.960 -0.000 0.000 0.068 64 G C -1.376 173.416 174.900 -0.181 0.000 0.911 64 G CA -0.123 44.925 45.100 -0.086 0.000 1.242 64 G HN 0.627 nan 8.290 nan 0.000 0.504 65 K N 1.789 122.136 120.400 -0.089 0.000 2.437 65 K HA 0.284 4.604 4.320 -0.000 0.000 0.277 65 K C -0.522 175.991 176.600 -0.144 0.000 1.073 65 K CA 0.679 56.923 56.287 -0.072 0.000 1.105 65 K CB 0.642 33.141 32.500 -0.001 0.000 0.881 65 K HN 0.308 nan 8.250 nan 0.000 0.475 66 I N 2.821 123.203 120.570 -0.313 0.000 2.969 66 I HA 0.409 4.579 4.170 -0.000 0.000 0.307 66 I C -0.681 175.471 176.117 0.059 0.000 1.149 66 I CA -1.219 59.991 61.300 -0.150 0.000 1.008 66 I CB 1.766 39.626 38.000 -0.234 0.000 1.232 66 I HN 0.479 nan 8.210 nan 0.000 0.435 67 L N 4.692 126.031 121.223 0.193 0.000 2.513 67 L HA 0.391 4.731 4.340 -0.000 0.000 0.256 67 L C -1.295 175.722 176.870 0.244 0.000 1.163 67 L CA 0.062 55.056 54.840 0.255 0.000 0.895 67 L CB 0.373 42.525 42.059 0.156 0.000 1.076 67 L HN 0.225 nan 8.230 nan 0.000 0.491 68 F N 2.461 122.513 119.950 0.169 0.000 2.496 68 F HA 0.614 5.141 4.527 -0.000 0.000 0.344 68 F C 0.806 176.700 175.800 0.157 0.000 1.155 68 F CA 0.443 58.561 58.000 0.198 0.000 1.302 68 F CB 1.025 40.157 39.000 0.221 0.000 1.159 68 F HN 0.194 nan 8.300 nan 0.000 0.595 69 V N -1.042 119.042 119.914 0.282 0.000 3.098 69 V HA 0.934 5.054 4.120 -0.000 0.000 0.294 69 V C -0.536 175.672 176.094 0.190 0.000 1.351 69 V CA -0.879 61.520 62.300 0.165 0.000 0.999 69 V CB 1.182 32.964 31.823 -0.067 0.000 1.104 69 V HN 1.375 nan 8.190 nan 0.000 0.438 70 G N 0.660 109.611 108.800 0.253 0.000 2.957 70 G HA2 0.532 4.492 3.960 -0.000 0.000 0.636 70 G HA3 0.532 4.492 3.960 -0.000 0.000 0.636 70 G C -0.795 174.229 174.900 0.207 0.000 1.401 70 G CA -0.018 45.260 45.100 0.297 0.000 0.941 70 G HN 1.610 nan 8.290 nan 0.000 0.610 71 T N 1.770 116.312 114.554 -0.020 0.000 3.579 71 T HA 0.466 4.815 4.350 -0.000 0.000 0.360 71 T C -0.728 173.591 174.700 -0.636 0.000 1.285 71 T CA -0.793 61.137 62.100 -0.283 0.000 1.127 71 T CB 1.537 70.328 68.868 -0.128 0.000 1.244 71 T HN 0.638 nan 8.240 nan 0.000 0.476 72 K N 2.418 122.651 120.400 -0.279 0.000 2.483 72 K HA 0.572 4.892 4.320 -0.000 0.000 0.256 72 K C 0.613 177.149 176.600 -0.106 0.000 0.961 72 K CA -0.916 55.248 56.287 -0.205 0.000 0.873 72 K CB 1.938 34.377 32.500 -0.101 0.000 1.107 72 K HN 0.574 nan 8.250 nan 0.000 0.432 73 R N 2.640 123.086 120.500 -0.089 0.000 3.650 73 R HA -0.378 3.962 4.340 -0.000 0.000 0.480 73 R C 1.030 177.315 176.300 -0.025 0.000 0.346 73 R CA 2.852 58.929 56.100 -0.037 0.000 0.668 73 R CB -1.674 28.616 30.300 -0.018 0.000 0.638 73 R HN 0.810 nan 8.270 nan 0.000 0.332 74 A N 0.339 123.151 122.820 -0.014 0.000 2.277 74 A HA 0.332 4.652 4.320 -0.000 0.000 0.208 74 A C 1.303 178.882 177.584 -0.009 0.000 1.202 74 A CA 1.287 53.321 52.037 -0.005 0.000 0.762 74 A CB -0.857 18.146 19.000 0.005 0.000 0.770 74 A HN 0.868 nan 8.150 nan 0.000 0.487 75 A N 0.148 122.955 122.820 -0.022 0.000 3.117 75 A HA 0.404 4.724 4.320 -0.000 0.000 0.255 75 A C 1.243 178.822 177.584 -0.009 0.000 1.583 75 A CA 0.259 52.284 52.037 -0.020 0.000 1.234 75 A CB -0.794 18.180 19.000 -0.042 0.000 1.076 75 A HN 0.299 nan 8.150 nan 0.000 0.653 76 S N 0.055 115.755 115.700 -0.001 0.000 2.595 76 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 76 S C 0.934 175.535 174.600 0.002 0.000 0.974 76 S CA 0.989 59.197 58.200 0.014 0.000 0.942 76 S CB -0.038 63.169 63.200 0.012 0.000 0.766 76 S HN 0.810 nan 8.310 nan 0.000 0.536 77 E N 0.038 120.227 120.200 -0.018 0.000 3.625 77 E HA 0.384 4.734 4.350 -0.000 0.000 0.166 77 E C 0.298 176.869 176.600 -0.048 0.000 0.978 77 E CA -0.165 56.204 56.400 -0.052 0.000 1.429 77 E CB 0.165 29.832 29.700 -0.055 0.000 1.100 77 E HN 0.340 nan 8.360 nan 0.000 0.428 78 A N 0.025 122.835 122.820 -0.017 0.000 2.529 78 A HA 0.070 4.390 4.320 -0.000 0.000 0.243 78 A C 1.615 179.226 177.584 0.046 0.000 1.781 78 A CA 0.406 52.461 52.037 0.029 0.000 0.877 78 A CB -0.812 18.213 19.000 0.043 0.000 1.601 78 A HN 0.184 nan 8.150 nan 0.000 0.674 79 V N 0.868 120.884 119.914 0.170 0.000 2.353 79 V HA -0.420 3.700 4.120 -0.000 0.000 0.260 79 V C 2.644 178.795 176.094 0.096 0.000 1.091 79 V CA 3.466 65.952 62.300 0.309 0.000 1.088 79 V CB -1.143 30.941 31.823 0.435 0.000 0.672 79 V HN 1.034 nan 8.190 nan 0.000 0.455 80 K N 0.291 120.639 120.400 -0.086 0.000 2.034 80 K HA -0.299 4.021 4.320 -0.000 0.000 0.214 80 K C 1.794 177.948 176.600 -0.743 0.000 1.051 80 K CA 2.680 58.668 56.287 -0.499 0.000 0.931 80 K CB -0.829 31.348 32.500 -0.538 0.000 0.715 80 K HN 0.568 nan 8.250 nan 0.000 0.446 81 D N 0.219 120.350 120.400 -0.448 0.000 2.269 81 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 81 D C 1.816 177.897 176.300 -0.364 0.000 0.963 81 D CA 0.969 54.739 54.000 -0.385 0.000 0.864 81 D CB 0.012 40.670 40.800 -0.238 0.000 0.936 81 D HN 0.402 nan 8.370 nan 0.000 0.505 82 A N 0.265 122.886 122.820 -0.332 0.000 2.019 82 A HA 0.079 4.398 4.320 -0.000 0.000 0.219 82 A C 2.197 179.327 177.584 -0.757 0.000 1.164 82 A CA 1.777 53.595 52.037 -0.365 0.000 0.644 82 A CB -0.758 18.153 19.000 -0.148 0.000 0.805 82 A HN 0.344 nan 8.150 nan 0.000 0.449 83 A N -0.774 121.258 122.820 -1.313 0.000 1.858 83 A HA 0.285 4.605 4.320 -0.000 0.000 0.215 83 A C 1.186 178.436 177.584 -0.557 0.000 1.320 83 A CA 0.830 51.888 52.037 -1.632 0.000 0.601 83 A CB -0.977 17.337 19.000 -1.144 0.000 0.976 83 A HN 1.234 nan 8.150 nan 0.000 0.470 84 L N 0.212 121.306 121.223 -0.214 0.000 4.099 84 L HA -0.193 4.147 4.340 -0.000 0.000 0.491 84 L C 0.503 177.305 176.870 -0.114 0.000 1.089 84 L CA 1.176 55.969 54.840 -0.079 0.000 0.650 84 L CB -1.224 40.754 42.059 -0.134 0.000 1.296 84 L HN 0.642 nan 8.230 nan 0.000 0.750 85 S N -0.418 115.221 115.700 -0.102 0.000 4.174 85 S HA 0.533 5.003 4.470 -0.000 0.000 0.210 85 S C 1.061 175.622 174.600 -0.065 0.000 1.163 85 S CA 0.086 58.232 58.200 -0.091 0.000 1.560 85 S CB -0.119 63.017 63.200 -0.107 0.000 1.473 85 S HN 0.699 nan 8.310 nan 0.000 0.742 86 C N 1.007 120.265 119.300 -0.071 0.000 4.983 86 C HA 0.549 5.009 4.460 -0.000 0.000 0.146 86 C C 1.580 176.518 174.990 -0.087 0.000 2.178 86 C CA 0.603 59.584 59.018 -0.060 0.000 1.519 86 C CB -1.746 25.962 27.740 -0.054 0.000 2.118 86 C HN 0.739 nan 8.230 nan 0.000 0.318 87 D N 1.027 121.337 120.400 -0.151 0.000 2.490 87 D HA 0.140 4.780 4.640 -0.000 0.000 0.255 87 D C -0.033 175.838 176.300 -0.714 0.000 1.248 87 D CA 0.460 54.262 54.000 -0.331 0.000 0.887 87 D CB -0.763 39.826 40.800 -0.351 0.000 0.978 87 D HN 0.362 nan 8.370 nan 0.000 0.491 88 Q N -0.189 119.415 119.800 -0.327 0.000 2.286 88 Q HA 0.135 4.475 4.340 -0.000 0.000 0.265 88 Q C -0.243 175.669 176.000 -0.147 0.000 1.080 88 Q CA 0.338 55.999 55.803 -0.236 0.000 0.906 88 Q CB -0.054 28.582 28.738 -0.170 0.000 1.227 88 Q HN 0.274 nan 8.270 nan 0.000 0.409 89 F N 4.954 124.863 119.950 -0.069 0.000 2.578 89 F HA 0.244 4.771 4.527 -0.000 0.000 0.314 89 F C -0.076 175.693 175.800 -0.051 0.000 1.225 89 F CA -1.343 56.555 58.000 -0.169 0.000 1.215 89 F CB -0.116 38.857 39.000 -0.045 0.000 1.448 89 F HN 0.403 nan 8.300 nan 0.000 0.548 90 F N 0.057 120.149 119.950 0.236 0.000 2.545 90 F HA 0.479 5.006 4.527 -0.000 0.000 0.348 90 F C -0.443 175.461 175.800 0.172 0.000 1.163 90 F CA -1.553 56.571 58.000 0.207 0.000 1.331 90 F CB -0.140 38.850 39.000 -0.017 0.000 1.138 90 F HN -0.134 nan 8.300 nan 0.000 0.602 91 V N 3.261 123.470 119.914 0.492 0.000 2.524 91 V HA 0.274 4.394 4.120 -0.000 0.000 0.297 91 V C -0.199 176.069 176.094 0.290 0.000 1.035 91 V CA -0.556 61.956 62.300 0.354 0.000 0.867 91 V CB 1.083 33.075 31.823 0.281 0.000 1.004 91 V HN 0.976 nan 8.190 nan 0.000 0.426 92 N N 2.311 121.144 118.700 0.222 0.000 2.594 92 N HA 0.008 4.748 4.740 -0.000 0.000 0.237 92 N C 0.621 176.310 175.510 0.299 0.000 1.057 92 N CA 0.105 53.270 53.050 0.191 0.000 0.883 92 N CB 0.128 38.629 38.487 0.024 0.000 1.538 92 N HN 0.747 nan 8.380 nan 0.000 0.451 93 H N 2.417 121.601 119.070 0.190 0.000 3.460 93 H HA 0.210 4.766 4.556 -0.000 0.000 0.238 93 H C -0.026 175.416 175.328 0.190 0.000 1.752 93 H CA -0.562 55.586 56.048 0.167 0.000 1.503 93 H CB -0.050 29.793 29.762 0.134 0.000 1.830 93 H HN 0.088 nan 8.280 nan 0.000 0.614 94 R N 0.059 120.764 120.500 0.341 0.000 4.015 94 R HA -0.220 4.119 4.340 -0.000 0.000 0.436 94 R C -0.951 175.559 176.300 0.351 0.000 0.243 94 R CA 0.246 56.514 56.100 0.281 0.000 1.380 94 R CB -0.970 29.449 30.300 0.198 0.000 1.148 94 R HN 0.833 nan 8.270 nan 0.000 0.490 95 W N 3.956 125.289 121.300 0.054 0.000 2.416 95 W HA 0.421 5.081 4.660 -0.000 0.000 0.294 95 W C -0.435 176.113 176.519 0.049 0.000 0.966 95 W CA -0.946 56.429 57.345 0.050 0.000 1.686 95 W CB 0.428 29.891 29.460 0.005 0.000 1.612 95 W HN 0.384 nan 8.180 nan 0.000 0.420 96 L N 5.545 126.697 121.223 -0.117 0.000 2.774 96 L HA 0.045 4.385 4.340 -0.000 0.000 0.279 96 L C 1.507 177.866 176.870 -0.852 0.000 1.137 96 L CA 0.292 54.928 54.840 -0.340 0.000 1.021 96 L CB -0.607 41.372 42.059 -0.132 0.000 1.366 96 L HN 0.507 nan 8.230 nan 0.000 0.471 97 G N 2.365 110.624 108.800 -0.901 0.000 2.138 97 G HA2 0.270 4.230 3.960 -0.000 0.000 0.263 97 G HA3 0.270 4.230 3.960 -0.000 0.000 0.263 97 G C 0.901 175.474 174.900 -0.545 0.000 1.103 97 G CA 0.546 45.099 45.100 -0.912 0.000 1.014 97 G HN 0.984 nan 8.290 nan 0.000 0.418 98 G N 2.333 110.825 108.800 -0.513 0.000 3.768 98 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.214 98 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.214 98 G C 0.843 175.748 174.900 0.009 0.000 1.058 98 G CA -0.117 44.883 45.100 -0.165 0.000 0.890 98 G HN 0.691 nan 8.290 nan 0.000 0.393 99 M N 1.942 121.552 119.600 0.016 0.000 3.689 99 M HA 0.586 5.066 4.480 -0.000 0.000 0.176 99 M C 0.738 177.347 176.300 0.515 0.000 1.696 99 M CA 0.809 56.294 55.300 0.309 0.000 1.766 99 M CB -0.177 32.694 32.600 0.452 0.000 1.235 99 M HN 0.404 nan 8.290 nan 0.000 0.526 100 L N -1.501 119.942 121.223 0.366 0.000 2.624 100 L HA 0.065 4.405 4.340 -0.000 0.000 0.165 100 L C 1.565 178.587 176.870 0.253 0.000 1.554 100 L CA 0.214 55.248 54.840 0.323 0.000 1.041 100 L CB 0.205 42.523 42.059 0.433 0.000 1.806 100 L HN 0.241 nan 8.230 nan 0.000 0.491 101 T N -0.615 114.079 114.554 0.233 0.000 2.937 101 T HA -0.079 4.271 4.350 -0.000 0.000 0.260 101 T C 1.263 176.107 174.700 0.239 0.000 1.051 101 T CA 1.561 63.793 62.100 0.220 0.000 1.141 101 T CB -0.168 68.796 68.868 0.160 0.000 0.879 101 T HN 0.335 nan 8.240 nan 0.000 0.459 102 N N 0.399 119.206 118.700 0.178 0.000 2.651 102 N HA -0.109 4.631 4.740 -0.000 0.000 0.193 102 N C 1.178 176.779 175.510 0.151 0.000 1.149 102 N CA 0.665 53.786 53.050 0.119 0.000 0.933 102 N CB -0.809 37.713 38.487 0.059 0.000 0.974 102 N HN 0.672 nan 8.380 nan 0.000 0.448 103 W N 1.672 122.997 121.300 0.042 0.000 2.279 103 W HA -0.336 4.324 4.660 -0.000 0.000 0.298 103 W C 1.390 177.924 176.519 0.024 0.000 1.228 103 W CA 1.910 59.279 57.345 0.039 0.000 1.230 103 W CB -0.355 29.136 29.460 0.051 0.000 1.138 103 W HN 0.047 nan 8.180 nan 0.000 0.532 104 K N -0.779 119.490 120.400 -0.219 0.000 2.089 104 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 104 K C 2.055 178.464 176.600 -0.318 0.000 1.048 104 K CA 2.725 58.763 56.287 -0.415 0.000 0.926 104 K CB -0.933 31.451 32.500 -0.193 0.000 0.714 104 K HN 0.225 nan 8.250 nan 0.000 0.448 105 T N -1.354 113.103 114.554 -0.161 0.000 3.232 105 T HA 0.058 4.408 4.350 -0.000 0.000 0.259 105 T C 1.537 176.205 174.700 -0.054 0.000 0.987 105 T CA 0.170 62.205 62.100 -0.108 0.000 1.096 105 T CB -0.266 68.559 68.868 -0.072 0.000 1.131 105 T HN -0.038 nan 8.240 nan 0.000 0.445 106 V N 2.731 122.638 119.914 -0.012 0.000 2.428 106 V HA -0.289 3.831 4.120 -0.000 0.000 0.255 106 V C 2.519 178.640 176.094 0.044 0.000 1.080 106 V CA 2.412 64.723 62.300 0.019 0.000 1.083 106 V CB -0.487 31.363 31.823 0.045 0.000 0.665 106 V HN 0.349 nan 8.190 nan 0.000 0.461 107 R N -0.241 120.302 120.500 0.072 0.000 2.070 107 R HA -0.224 4.116 4.340 -0.000 0.000 0.233 107 R C 2.503 178.827 176.300 0.041 0.000 1.137 107 R CA 2.147 58.314 56.100 0.111 0.000 0.945 107 R CB -0.463 29.964 30.300 0.212 0.000 0.845 107 R HN 0.860 nan 8.270 nan 0.000 0.430 108 Q N -0.265 119.531 119.800 -0.007 0.000 2.181 108 Q HA -0.111 4.229 4.340 -0.000 0.000 0.205 108 Q C 1.560 177.553 176.000 -0.012 0.000 0.980 108 Q CA 2.029 57.821 55.803 -0.018 0.000 0.862 108 Q CB -0.194 28.517 28.738 -0.045 0.000 0.905 108 Q HN 0.198 nan 8.270 nan 0.000 0.429 109 S N 0.490 116.184 115.700 -0.010 0.000 2.507 109 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 109 S C 1.635 176.234 174.600 -0.001 0.000 0.988 109 S CA 0.965 59.160 58.200 -0.008 0.000 0.944 109 S CB -0.039 63.155 63.200 -0.011 0.000 0.762 109 S HN 0.410 nan 8.310 nan 0.000 0.526 110 I N 0.424 120.999 120.570 0.008 0.000 4.032 110 I HA 0.075 4.245 4.170 -0.000 0.000 0.313 110 I C 2.111 178.227 176.117 -0.002 0.000 1.272 110 I CA 0.035 61.340 61.300 0.009 0.000 1.307 110 I CB -0.109 37.906 38.000 0.025 0.000 1.155 110 I HN 0.103 nan 8.210 nan 0.000 0.431 111 K N 2.699 123.100 120.400 0.001 0.000 2.117 111 K HA -0.260 4.060 4.320 -0.000 0.000 0.215 111 K C 1.455 178.044 176.600 -0.019 0.000 1.053 111 K CA 1.669 57.952 56.287 -0.006 0.000 0.935 111 K CB -0.294 32.204 32.500 -0.004 0.000 0.719 111 K HN 0.157 nan 8.250 nan 0.000 0.460 112 R N 1.334 121.822 120.500 -0.019 0.000 2.606 112 R HA 0.036 4.376 4.340 -0.000 0.000 0.276 112 R C 0.538 176.817 176.300 -0.035 0.000 1.416 112 R CA 0.261 56.344 56.100 -0.028 0.000 1.064 112 R CB -0.086 30.200 30.300 -0.024 0.000 1.117 112 R HN 0.527 nan 8.270 nan 0.000 0.543 113 L N 2.021 123.217 121.223 -0.045 0.000 1.284 113 L HA -0.068 4.271 4.340 -0.000 0.000 0.047 113 L C 1.348 178.183 176.870 -0.058 0.000 1.584 113 L CA -0.246 54.563 54.840 -0.051 0.000 1.080 113 L CB -0.356 41.681 42.059 -0.036 0.000 2.129 113 L HN 0.403 nan 8.230 nan 0.000 0.425 114 K N 0.679 121.047 120.400 -0.054 0.000 2.173 114 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 114 K C 1.096 177.665 176.600 -0.051 0.000 1.046 114 K CA 2.713 58.967 56.287 -0.056 0.000 0.929 114 K CB -0.198 32.264 32.500 -0.062 0.000 0.720 114 K HN 0.670 nan 8.250 nan 0.000 0.453 115 D N 0.332 120.702 120.400 -0.050 0.000 2.162 115 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 115 D C 1.789 178.051 176.300 -0.064 0.000 0.967 115 D CA 0.782 54.754 54.000 -0.047 0.000 0.840 115 D CB -0.283 40.493 40.800 -0.040 0.000 0.972 115 D HN 0.242 nan 8.370 nan 0.000 0.482 116 L N 0.112 121.283 121.223 -0.087 0.000 2.551 116 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 116 L C 2.063 178.855 176.870 -0.131 0.000 1.153 116 L CA 0.406 55.165 54.840 -0.135 0.000 0.851 116 L CB -0.430 41.522 42.059 -0.178 0.000 0.959 116 L HN -0.079 nan 8.230 nan 0.000 0.451 117 E N 0.781 120.930 120.200 -0.084 0.000 2.233 117 E HA -0.223 4.126 4.350 -0.000 0.000 0.199 117 E C 1.960 178.530 176.600 -0.050 0.000 1.004 117 E CA 2.006 58.369 56.400 -0.061 0.000 0.819 117 E CB -0.038 29.637 29.700 -0.042 0.000 0.738 117 E HN 0.575 nan 8.360 nan 0.000 0.478 118 T N -3.046 111.477 114.554 -0.053 0.000 2.990 118 T HA 0.044 4.394 4.350 -0.000 0.000 0.249 118 T C 1.617 176.292 174.700 -0.040 0.000 1.039 118 T CA 0.116 62.197 62.100 -0.032 0.000 1.036 118 T CB 0.024 68.881 68.868 -0.019 0.000 0.994 118 T HN 0.014 nan 8.240 nan 0.000 0.489 119 Q N 1.985 121.730 119.800 -0.092 0.000 2.181 119 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 119 Q C 2.101 178.013 176.000 -0.147 0.000 0.980 119 Q CA 1.608 57.335 55.803 -0.126 0.000 0.862 119 Q CB -0.593 28.019 28.738 -0.211 0.000 0.905 119 Q HN 0.542 nan 8.270 nan 0.000 0.429 120 S N 0.921 116.498 115.700 -0.204 0.000 2.383 120 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 120 S C 1.632 176.395 174.600 0.272 0.000 1.030 120 S CA 1.188 59.371 58.200 -0.028 0.000 1.002 120 S CB -0.217 62.987 63.200 0.007 0.000 0.829 120 S HN 0.465 nan 8.310 nan 0.000 0.467 121 Q N 0.724 120.599 119.800 0.126 0.000 2.466 121 Q HA -0.009 4.331 4.340 -0.000 0.000 0.210 121 Q C -0.843 175.232 176.000 0.124 0.000 0.961 121 Q CA 0.481 56.353 55.803 0.114 0.000 0.953 121 Q CB 0.079 28.854 28.738 0.061 0.000 1.011 121 Q HN 0.281 nan 8.270 nan 0.000 0.516 122 D N -1.533 118.978 120.400 0.186 0.000 2.505 122 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 122 D C 0.102 176.549 176.300 0.246 0.000 1.082 122 D CA -0.323 53.774 54.000 0.162 0.000 0.839 122 D CB 1.662 42.531 40.800 0.114 0.000 1.317 122 D HN 0.150 nan 8.370 nan 0.000 0.497 123 G N 1.541 110.415 108.800 0.122 0.000 3.079 123 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.205 123 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.205 123 G C 0.962 175.920 174.900 0.097 0.000 1.203 123 G CA 0.330 45.460 45.100 0.050 0.000 0.929 123 G HN 0.412 nan 8.290 nan 0.000 0.498 124 T N -0.233 114.465 114.554 0.240 0.000 3.418 124 T HA 0.368 4.718 4.350 -0.000 0.000 0.239 124 T C 0.655 175.585 174.700 0.383 0.000 0.905 124 T CA 0.249 62.483 62.100 0.224 0.000 0.929 124 T CB -0.776 68.184 68.868 0.154 0.000 1.121 124 T HN 0.737 nan 8.240 nan 0.000 0.608 125 F N -1.008 118.945 119.950 0.004 0.000 3.014 125 F HA 0.161 4.688 4.527 -0.000 0.000 0.437 125 F C 0.104 175.907 175.800 0.006 0.000 0.961 125 F CA -0.182 57.821 58.000 0.005 0.000 0.672 125 F CB -0.243 38.760 39.000 0.006 0.000 1.667 125 F HN 0.239 nan 8.300 nan 0.000 0.479 126 D N 2.240 122.134 120.400 -0.842 0.000 2.427 126 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 126 D C -0.005 176.111 176.300 -0.306 0.000 1.157 126 D CA -0.240 53.323 54.000 -0.728 0.000 0.828 126 D CB 0.091 40.369 40.800 -0.869 0.000 0.974 126 D HN 0.526 nan 8.370 nan 0.000 0.498 127 K N 0.283 120.574 120.400 -0.182 0.000 2.106 127 K HA 0.607 4.926 4.320 -0.000 0.000 0.246 127 K C 0.127 176.685 176.600 -0.069 0.000 0.987 127 K CA -1.205 55.024 56.287 -0.096 0.000 0.904 127 K CB 1.656 34.126 32.500 -0.050 0.000 1.071 127 K HN 0.042 nan 8.250 nan 0.000 0.453 128 L N -0.406 120.788 121.223 -0.048 0.000 1.535 128 L HA -0.277 4.063 4.340 -0.000 0.000 0.352 128 L C -0.013 176.835 176.870 -0.038 0.000 1.047 128 L CA 0.804 55.624 54.840 -0.033 0.000 1.223 128 L CB -0.759 41.287 42.059 -0.022 0.000 0.517 128 L HN 1.145 nan 8.230 nan 0.000 0.233 129 T N -0.757 113.782 114.554 -0.026 0.000 2.640 129 T HA 0.191 4.540 4.350 -0.000 0.000 0.316 129 T C 1.052 175.737 174.700 -0.026 0.000 1.036 129 T CA 0.193 62.279 62.100 -0.024 0.000 1.009 129 T CB 0.426 69.285 68.868 -0.016 0.000 1.017 129 T HN 0.612 nan 8.240 nan 0.000 0.530 130 K N 0.028 120.415 120.400 -0.022 0.000 2.211 130 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 130 K C 1.605 178.199 176.600 -0.010 0.000 1.047 130 K CA 1.021 57.297 56.287 -0.018 0.000 0.935 130 K CB -0.506 31.987 32.500 -0.012 0.000 0.728 130 K HN 0.481 nan 8.250 nan 0.000 0.452 131 K N 1.042 121.437 120.400 -0.007 0.000 2.668 131 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 131 K C 0.746 177.346 176.600 0.001 0.000 1.016 131 K CA 0.481 56.767 56.287 -0.001 0.000 1.131 131 K CB 0.152 32.652 32.500 -0.001 0.000 0.891 131 K HN 0.041 nan 8.250 nan 0.000 0.499 132 E N -2.831 117.367 120.200 -0.004 0.000 2.768 132 E HA 0.211 4.561 4.350 -0.000 0.000 0.267 132 E C 1.158 177.753 176.600 -0.008 0.000 1.138 132 E CA 0.881 57.281 56.400 0.000 0.000 1.914 132 E CB -0.601 29.096 29.700 -0.005 0.000 2.770 132 E HN 0.016 nan 8.360 nan 0.000 1.037 133 A N 1.368 124.164 122.820 -0.041 0.000 1.969 133 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 133 A C 2.104 179.650 177.584 -0.064 0.000 1.169 133 A CA 1.098 53.080 52.037 -0.093 0.000 0.635 133 A CB -0.375 18.552 19.000 -0.122 0.000 0.810 133 A HN 0.210 nan 8.150 nan 0.000 0.445 134 L N -0.809 120.399 121.223 -0.026 0.000 2.585 134 L HA 0.057 4.397 4.340 -0.000 0.000 0.226 134 L C 2.034 178.917 176.870 0.022 0.000 1.113 134 L CA -0.036 54.802 54.840 -0.002 0.000 0.876 134 L CB -0.046 42.010 42.059 -0.005 0.000 1.072 134 L HN 0.312 nan 8.230 nan 0.000 0.468 135 M N -0.554 119.060 119.600 0.025 0.000 2.254 135 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 135 M C 2.075 178.409 176.300 0.057 0.000 1.066 135 M CA 1.344 56.665 55.300 0.034 0.000 1.123 135 M CB -0.757 31.860 32.600 0.029 0.000 1.388 135 M HN 0.197 nan 8.290 nan 0.000 0.425 136 R N -0.458 120.094 120.500 0.087 0.000 2.100 136 R HA 0.098 4.438 4.340 -0.000 0.000 0.220 136 R C 2.105 178.495 176.300 0.150 0.000 1.091 136 R CA 1.230 57.414 56.100 0.140 0.000 0.986 136 R CB -1.684 28.772 30.300 0.259 0.000 0.888 136 R HN 0.337 nan 8.270 nan 0.000 0.444 137 T N 2.000 116.637 114.554 0.137 0.000 2.635 137 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 137 T C 1.912 176.665 174.700 0.088 0.000 1.040 137 T CA 2.110 64.284 62.100 0.123 0.000 1.156 137 T CB -0.220 68.689 68.868 0.069 0.000 0.863 137 T HN 0.198 nan 8.240 nan 0.000 0.430 138 R N 1.566 122.104 120.500 0.063 0.000 2.075 138 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 138 R C 2.226 178.556 176.300 0.051 0.000 1.140 138 R CA 1.936 58.065 56.100 0.049 0.000 0.928 138 R CB -0.657 29.665 30.300 0.036 0.000 0.834 138 R HN 0.465 nan 8.270 nan 0.000 0.429 139 E N -0.179 120.052 120.200 0.051 0.000 2.333 139 E HA -0.192 4.157 4.350 -0.000 0.000 0.200 139 E C 1.707 178.335 176.600 0.046 0.000 1.010 139 E CA 1.273 57.700 56.400 0.045 0.000 0.841 139 E CB -0.052 29.673 29.700 0.043 0.000 0.757 139 E HN 0.418 nan 8.360 nan 0.000 0.508 140 L N -0.214 121.045 121.223 0.060 0.000 2.356 140 L HA 0.011 4.351 4.340 -0.000 0.000 0.193 140 L C 2.170 179.076 176.870 0.060 0.000 1.087 140 L CA 0.170 55.042 54.840 0.054 0.000 0.817 140 L CB -0.134 41.965 42.059 0.067 0.000 1.035 140 L HN -0.068 nan 8.230 nan 0.000 0.482 141 E N 0.684 120.926 120.200 0.071 0.000 2.339 141 E HA -0.195 4.154 4.350 -0.000 0.000 0.201 141 E C 0.553 177.197 176.600 0.073 0.000 1.015 141 E CA 0.904 57.347 56.400 0.072 0.000 0.841 141 E CB 0.145 29.884 29.700 0.066 0.000 0.754 141 E HN 0.089 nan 8.360 nan 0.000 0.508 142 K N 0.325 120.764 120.400 0.065 0.000 3.147 142 K HA 0.245 4.565 4.320 -0.000 0.000 0.214 142 K C 0.536 177.180 176.600 0.072 0.000 1.221 142 K CA -0.046 56.282 56.287 0.068 0.000 1.117 142 K CB 0.269 32.797 32.500 0.048 0.000 1.278 142 K HN 0.098 nan 8.250 nan 0.000 0.479 143 L N -1.034 120.238 121.223 0.081 0.000 2.603 143 L HA 0.099 4.439 4.340 -0.000 0.000 0.189 143 L C 1.139 178.064 176.870 0.091 0.000 1.082 143 L CA -0.061 54.822 54.840 0.072 0.000 0.921 143 L CB 0.006 42.092 42.059 0.045 0.000 1.694 143 L HN 0.001 nan 8.230 nan 0.000 0.491 144 E N 1.362 121.614 120.200 0.086 0.000 2.267 144 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 144 E C 1.443 178.126 176.600 0.138 0.000 0.998 144 E CA 1.071 57.524 56.400 0.089 0.000 0.830 144 E CB -0.543 29.202 29.700 0.075 0.000 0.751 144 E HN 0.399 nan 8.360 nan 0.000 0.491 145 N N 0.029 118.847 118.700 0.196 0.000 2.049 145 N HA -0.230 4.510 4.740 -0.000 0.000 0.198 145 N C 1.485 177.132 175.510 0.228 0.000 1.030 145 N CA 2.303 55.551 53.050 0.331 0.000 0.870 145 N CB -0.361 38.371 38.487 0.409 0.000 1.045 145 N HN 0.346 nan 8.380 nan 0.000 0.434 146 S N -1.727 114.106 115.700 0.223 0.000 2.589 146 S HA 0.274 4.744 4.470 -0.000 0.000 0.235 146 S C 1.483 176.204 174.600 0.202 0.000 1.051 146 S CA -0.439 57.904 58.200 0.237 0.000 0.978 146 S CB -0.086 63.279 63.200 0.274 0.000 0.929 146 S HN 0.108 nan 8.310 nan 0.000 0.523 147 L N 2.058 123.367 121.223 0.144 0.000 2.362 147 L HA 0.092 4.432 4.340 -0.000 0.000 0.219 147 L C 2.688 179.586 176.870 0.047 0.000 1.134 147 L CA 0.861 55.758 54.840 0.095 0.000 0.807 147 L CB -0.909 41.186 42.059 0.060 0.000 0.927 147 L HN 0.566 nan 8.230 nan 0.000 0.447 148 G N 0.326 109.158 108.800 0.053 0.000 2.547 148 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.221 148 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.221 148 G C 1.406 176.233 174.900 -0.122 0.000 1.140 148 G CA 0.846 45.923 45.100 -0.039 0.000 0.760 148 G HN 0.516 nan 8.290 nan 0.000 0.583 149 G N -0.650 108.143 108.800 -0.011 0.000 3.061 149 G HA2 0.317 4.277 3.960 -0.000 0.000 0.208 149 G HA3 0.317 4.277 3.960 -0.000 0.000 0.208 149 G C 0.973 175.825 174.900 -0.080 0.000 1.175 149 G CA 0.672 45.796 45.100 0.040 0.000 0.812 149 G HN 0.572 nan 8.290 nan 0.000 0.523 150 I N -2.063 118.417 120.570 -0.149 0.000 5.065 150 I HA 0.088 4.258 4.170 -0.000 0.000 0.319 150 I C 2.299 178.327 176.117 -0.148 0.000 1.139 150 I CA 0.511 61.719 61.300 -0.153 0.000 1.476 150 I CB -0.251 37.758 38.000 0.015 0.000 1.787 150 I HN 0.113 nan 8.210 nan 0.000 0.549 151 K N 0.603 120.949 120.400 -0.090 0.000 2.071 151 K HA -0.239 4.081 4.320 -0.000 0.000 0.217 151 K C -0.065 176.470 176.600 -0.108 0.000 1.054 151 K CA 2.558 58.803 56.287 -0.070 0.000 0.937 151 K CB -0.661 31.812 32.500 -0.045 0.000 0.719 151 K HN 0.269 nan 8.250 nan 0.000 0.454 152 D N 0.549 120.849 120.400 -0.166 0.000 3.123 152 D HA 0.178 4.818 4.640 -0.000 0.000 0.305 152 D C -0.539 175.582 176.300 -0.299 0.000 1.373 152 D CA -0.061 53.835 54.000 -0.174 0.000 0.889 152 D CB 0.468 41.188 40.800 -0.133 0.000 1.070 152 D HN 0.243 nan 8.370 nan 0.000 0.494 153 M N -0.331 119.066 119.600 -0.337 0.000 2.598 153 M HA 0.618 5.098 4.480 -0.000 0.000 0.317 153 M C 0.232 176.411 176.300 -0.201 0.000 1.179 153 M CA -0.557 54.448 55.300 -0.491 0.000 0.936 153 M CB 2.003 34.207 32.600 -0.660 0.000 1.713 153 M HN 0.124 nan 8.290 nan 0.000 0.460 154 G N 1.429 110.157 108.800 -0.120 0.000 2.739 154 G HA2 0.399 4.359 3.960 -0.000 0.000 0.200 154 G HA3 0.399 4.359 3.960 -0.000 0.000 0.200 154 G C 0.267 175.187 174.900 0.033 0.000 1.069 154 G CA 0.370 45.466 45.100 -0.007 0.000 0.768 154 G HN 0.879 nan 8.290 nan 0.000 0.565 155 G N 0.016 108.846 108.800 0.049 0.000 2.568 155 G HA2 0.553 4.513 3.960 -0.000 0.000 0.313 155 G HA3 0.553 4.513 3.960 -0.000 0.000 0.313 155 G C -0.757 174.135 174.900 -0.013 0.000 1.227 155 G CA -0.925 44.189 45.100 0.024 0.000 0.979 155 G HN 0.527 nan 8.290 nan 0.000 0.486 156 L N 0.456 121.577 121.223 -0.169 0.000 2.369 156 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 156 L C -2.041 174.802 176.870 -0.044 0.000 1.108 156 L CA -1.846 52.865 54.840 -0.216 0.000 0.852 156 L CB -0.004 41.742 42.059 -0.521 0.000 1.169 156 L HN 0.168 nan 8.230 nan 0.000 0.452 157 P HA 0.045 nan 4.420 nan 0.000 0.266 157 P C -0.761 176.557 177.300 0.029 0.000 1.195 157 P CA 0.060 63.236 63.100 0.126 0.000 0.768 157 P CB 1.345 33.181 31.700 0.227 0.000 0.838 158 D N 0.418 120.824 120.400 0.009 0.000 2.498 158 D HA 0.204 4.844 4.640 -0.000 0.000 0.223 158 D C 0.515 176.797 176.300 -0.029 0.000 1.125 158 D CA -0.000 53.983 54.000 -0.027 0.000 0.835 158 D CB 0.395 41.168 40.800 -0.045 0.000 1.086 158 D HN 0.419 nan 8.370 nan 0.000 0.510 159 A N 0.697 123.539 122.820 0.035 0.000 2.310 159 A HA 0.731 5.051 4.320 -0.000 0.000 0.299 159 A C -0.659 176.993 177.584 0.113 0.000 1.147 159 A CA -0.134 51.997 52.037 0.156 0.000 0.818 159 A CB 0.429 19.583 19.000 0.256 0.000 1.096 159 A HN 0.198 nan 8.150 nan 0.000 0.495 160 L N 2.143 123.482 121.223 0.194 0.000 2.564 160 L HA 0.186 4.525 4.340 -0.000 0.000 0.259 160 L C -0.792 176.219 176.870 0.234 0.000 1.101 160 L CA -0.145 54.741 54.840 0.076 0.000 0.900 160 L CB 1.141 43.168 42.059 -0.053 0.000 1.110 160 L HN 0.814 nan 8.230 nan 0.000 0.468 161 F N 3.604 123.459 119.950 -0.160 0.000 2.798 161 F HA 0.145 4.672 4.527 -0.000 0.000 0.324 161 F C 1.139 176.945 175.800 0.010 0.000 1.210 161 F CA -0.717 57.200 58.000 -0.137 0.000 1.379 161 F CB 0.074 38.715 39.000 -0.599 0.000 1.368 161 F HN 0.209 nan 8.300 nan 0.000 0.565 162 V N 1.082 120.948 119.914 -0.081 0.000 2.621 162 V HA -0.184 3.936 4.120 -0.000 0.000 0.300 162 V C 1.609 177.588 176.094 -0.192 0.000 1.031 162 V CA 0.189 62.428 62.300 -0.102 0.000 1.210 162 V CB -0.351 31.408 31.823 -0.106 0.000 0.864 162 V HN 0.672 nan 8.190 nan 0.000 0.477 163 I N 2.014 122.540 120.570 -0.072 0.000 2.530 163 I HA -0.040 4.130 4.170 -0.000 0.000 0.257 163 I C 0.934 176.991 176.117 -0.099 0.000 1.179 163 I CA 1.865 63.117 61.300 -0.081 0.000 1.440 163 I CB 0.042 38.064 38.000 0.038 0.000 1.087 163 I HN 1.156 nan 8.210 nan 0.000 0.440 164 D N -3.568 116.787 120.400 -0.075 0.000 3.058 164 D HA 0.176 4.816 4.640 -0.000 0.000 0.275 164 D C 0.319 176.576 176.300 -0.071 0.000 1.089 164 D CA 0.194 54.151 54.000 -0.072 0.000 0.722 164 D CB 0.441 41.211 40.800 -0.050 0.000 1.454 164 D HN -0.096 nan 8.370 nan 0.000 0.453 165 A N 1.357 124.139 122.820 -0.063 0.000 2.076 165 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 165 A C 1.460 178.929 177.584 -0.192 0.000 1.160 165 A CA 1.998 54.005 52.037 -0.050 0.000 0.653 165 A CB -0.467 18.544 19.000 0.017 0.000 0.801 165 A HN 0.620 nan 8.150 nan 0.000 0.455 166 D N -1.100 119.156 120.400 -0.240 0.000 2.096 166 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 166 D C 1.789 177.733 176.300 -0.594 0.000 0.980 166 D CA 1.728 55.426 54.000 -0.503 0.000 0.860 166 D CB -0.692 40.008 40.800 -0.167 0.000 1.005 166 D HN 0.601 nan 8.370 nan 0.000 0.449 167 H N 0.443 119.349 119.070 -0.273 0.000 2.489 167 H HA -0.051 4.505 4.556 -0.000 0.000 0.295 167 H C 0.189 175.466 175.328 -0.085 0.000 1.082 167 H CA 1.171 57.139 56.048 -0.133 0.000 1.295 167 H CB 0.257 29.992 29.762 -0.045 0.000 1.380 167 H HN -0.022 nan 8.280 nan 0.000 0.548 168 E N -0.329 119.777 120.200 -0.158 0.000 2.723 168 E HA 0.043 4.392 4.350 -0.000 0.000 0.219 168 E C 0.838 177.419 176.600 -0.032 0.000 1.060 168 E CA -0.253 56.075 56.400 -0.121 0.000 1.291 168 E CB -0.156 29.482 29.700 -0.104 0.000 1.265 168 E HN 0.581 nan 8.360 nan 0.000 0.438 169 H N 1.159 120.251 119.070 0.037 0.000 2.265 169 H HA -0.153 4.403 4.556 -0.000 0.000 0.293 169 H C 1.844 177.227 175.328 0.092 0.000 1.089 169 H CA 1.265 57.348 56.048 0.058 0.000 1.244 169 H CB 0.220 30.019 29.762 0.060 0.000 1.355 169 H HN 0.213 nan 8.280 nan 0.000 0.485 170 I N 0.726 121.489 120.570 0.323 0.000 2.264 170 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 170 I C 2.768 179.057 176.117 0.288 0.000 1.111 170 I CA 1.100 62.610 61.300 0.350 0.000 1.382 170 I CB -1.506 36.831 38.000 0.561 0.000 1.060 170 I HN 0.140 nan 8.210 nan 0.000 0.418 171 A N 1.578 124.470 122.820 0.121 0.000 1.892 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 171 A C 2.061 179.644 177.584 -0.002 0.000 1.188 171 A CA 1.544 53.533 52.037 -0.080 0.000 0.631 171 A CB -0.708 18.142 19.000 -0.250 0.000 0.822 171 A HN 0.356 nan 8.150 nan 0.000 0.447 172 I N -0.538 120.049 120.570 0.028 0.000 3.083 172 I HA -0.088 4.081 4.170 -0.000 0.000 0.273 172 I C 1.933 178.083 176.117 0.055 0.000 1.297 172 I CA 1.446 62.765 61.300 0.031 0.000 1.452 172 I CB -1.229 36.799 38.000 0.047 0.000 1.078 172 I HN 0.513 nan 8.210 nan 0.000 0.484 173 K N 1.513 121.965 120.400 0.088 0.000 2.323 173 K HA -0.027 4.293 4.320 -0.000 0.000 0.232 173 K C 1.929 178.586 176.600 0.096 0.000 1.068 173 K CA 0.141 56.482 56.287 0.089 0.000 0.892 173 K CB -0.043 32.521 32.500 0.106 0.000 1.207 173 K HN -0.019 nan 8.250 nan 0.000 0.456 174 E N 0.121 120.408 120.200 0.144 0.000 2.171 174 E HA -0.166 4.183 4.350 -0.000 0.000 0.197 174 E C 0.450 177.125 176.600 0.125 0.000 0.997 174 E CA 1.296 57.791 56.400 0.159 0.000 0.810 174 E CB -0.040 29.815 29.700 0.259 0.000 0.738 174 E HN 0.424 nan 8.360 nan 0.000 0.467 175 A N 0.257 123.134 122.820 0.094 0.000 2.833 175 A HA 0.215 4.535 4.320 -0.000 0.000 0.293 175 A C 0.262 177.852 177.584 0.010 0.000 1.338 175 A CA -0.366 51.693 52.037 0.038 0.000 0.959 175 A CB -0.190 18.802 19.000 -0.013 0.000 1.094 175 A HN 0.235 nan 8.150 nan 0.000 0.569 176 N N 0.444 119.160 118.700 0.026 0.000 2.305 176 N HA 0.014 4.754 4.740 -0.000 0.000 0.248 176 N C 0.157 175.677 175.510 0.017 0.000 1.290 176 N CA 0.105 53.162 53.050 0.012 0.000 0.873 176 N CB 0.369 38.866 38.487 0.016 0.000 1.261 176 N HN 0.639 nan 8.380 nan 0.000 0.504 177 N N 0.295 119.009 118.700 0.023 0.000 2.143 177 N HA 0.049 4.789 4.740 -0.000 0.000 0.229 177 N C 0.418 175.941 175.510 0.021 0.000 1.294 177 N CA -0.030 53.035 53.050 0.025 0.000 0.883 177 N CB 0.309 38.818 38.487 0.036 0.000 1.148 177 N HN 0.024 nan 8.380 nan 0.000 0.511 178 L N -1.321 119.909 121.223 0.013 0.000 2.653 178 L HA 0.580 4.920 4.340 -0.000 0.000 0.230 178 L C 1.494 178.357 176.870 -0.012 0.000 1.055 178 L CA 0.863 55.705 54.840 0.004 0.000 0.880 178 L CB -0.315 41.746 42.059 0.004 0.000 1.195 178 L HN 0.220 nan 8.230 nan 0.000 0.492 179 G N -0.111 108.677 108.800 -0.021 0.000 2.168 179 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.197 179 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.197 179 G C 0.190 175.054 174.900 -0.059 0.000 0.997 179 G CA -0.355 44.724 45.100 -0.035 0.000 0.658 179 G HN 0.090 nan 8.290 nan 0.000 0.513 180 I N 1.757 122.293 120.570 -0.057 0.000 3.045 180 I HA 0.015 4.185 4.170 -0.000 0.000 0.306 180 I C -1.653 174.385 176.117 -0.132 0.000 1.232 180 I CA -1.003 60.250 61.300 -0.078 0.000 1.415 180 I CB -0.096 37.868 38.000 -0.059 0.000 1.364 180 I HN -0.057 nan 8.210 nan 0.000 0.538 181 P HA 0.001 nan 4.420 nan 0.000 0.248 181 P C -0.453 176.545 177.300 -0.504 0.000 1.254 181 P CA 0.240 63.149 63.100 -0.319 0.000 1.252 181 P CB -0.017 31.507 31.700 -0.293 0.000 1.465 182 V N 5.069 124.746 119.914 -0.394 0.000 2.407 182 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 182 V C 0.220 176.089 176.094 -0.374 0.000 1.037 182 V CA -0.414 61.693 62.300 -0.322 0.000 0.900 182 V CB 0.305 32.035 31.823 -0.155 0.000 0.983 182 V HN 0.231 nan 8.190 nan 0.000 0.459 183 F N 3.475 123.378 119.950 -0.077 0.000 2.411 183 F HA 0.739 5.266 4.527 -0.000 0.000 0.355 183 F C 0.613 176.263 175.800 -0.251 0.000 1.117 183 F CA -0.375 57.590 58.000 -0.059 0.000 1.139 183 F CB 0.931 40.026 39.000 0.158 0.000 1.120 183 F HN 0.559 nan 8.300 nan 0.000 0.493 184 A N 4.226 127.007 122.820 -0.066 0.000 2.346 184 A HA 0.994 5.314 4.320 -0.000 0.000 0.313 184 A C -0.784 176.665 177.584 -0.224 0.000 1.140 184 A CA -0.843 51.094 52.037 -0.167 0.000 0.826 184 A CB 1.311 20.252 19.000 -0.099 0.000 1.332 184 A HN 0.790 nan 8.150 nan 0.000 0.457 185 I N -0.472 119.966 120.570 -0.221 0.000 2.637 185 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 185 I C 0.122 176.169 176.117 -0.118 0.000 1.222 185 I CA -1.086 60.086 61.300 -0.213 0.000 1.067 185 I CB 0.724 38.547 38.000 -0.296 0.000 1.279 185 I HN 0.612 nan 8.210 nan 0.000 0.441 186 V N 1.905 121.779 119.914 -0.067 0.000 4.131 186 V HA 0.409 4.528 4.120 -0.000 0.000 0.262 186 V C 0.309 176.403 176.094 -0.000 0.000 0.852 186 V CA 1.215 63.509 62.300 -0.009 0.000 0.830 186 V CB 0.271 32.118 31.823 0.041 0.000 1.159 186 V HN 1.104 nan 8.190 nan 0.000 0.384 187 D N -3.134 117.293 120.400 0.045 0.000 4.407 187 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 187 D C 0.233 176.592 176.300 0.098 0.000 1.474 187 D CA 0.386 54.410 54.000 0.040 0.000 0.954 187 D CB -1.226 39.582 40.800 0.014 0.000 1.323 187 D HN 1.206 nan 8.370 nan 0.000 0.911 188 T N -0.308 114.347 114.554 0.168 0.000 6.478 188 T HA -0.311 4.038 4.350 -0.000 0.000 0.314 188 T C 0.821 175.776 174.700 0.425 0.000 1.477 188 T CA 2.025 64.323 62.100 0.330 0.000 2.503 188 T CB -1.777 67.235 68.868 0.240 0.000 2.322 188 T HN 0.690 nan 8.240 nan 0.000 1.095 189 N N -0.328 118.535 118.700 0.271 0.000 2.072 189 N HA -0.036 4.704 4.740 -0.000 0.000 0.246 189 N C 0.158 175.754 175.510 0.143 0.000 1.215 189 N CA 0.544 53.737 53.050 0.237 0.000 0.799 189 N CB 0.432 38.884 38.487 -0.058 0.000 1.407 189 N HN 0.570 nan 8.380 nan 0.000 0.489 190 S N 1.263 117.018 115.700 0.093 0.000 2.528 190 S HA 0.222 4.692 4.470 -0.000 0.000 0.277 190 S C -0.300 174.351 174.600 0.085 0.000 1.297 190 S CA -0.528 57.710 58.200 0.063 0.000 1.052 190 S CB 1.253 64.469 63.200 0.028 0.000 0.917 190 S HN 0.279 nan 8.310 nan 0.000 0.492 191 D N 3.466 123.906 120.400 0.067 0.000 2.343 191 D HA 0.244 4.884 4.640 -0.000 0.000 0.255 191 D C -1.962 174.369 176.300 0.050 0.000 1.187 191 D CA -1.842 52.197 54.000 0.065 0.000 0.875 191 D CB 0.675 41.497 40.800 0.038 0.000 1.136 191 D HN 0.372 nan 8.370 nan 0.000 0.469 192 P HA 0.143 nan 4.420 nan 0.000 0.263 192 P C -1.128 176.182 177.300 0.018 0.000 1.601 192 P CA -0.112 63.005 63.100 0.027 0.000 1.161 192 P CB 0.093 31.813 31.700 0.032 0.000 1.730 193 D N 2.325 122.734 120.400 0.015 0.000 2.402 193 D HA 0.475 5.114 4.640 -0.000 0.000 0.252 193 D C 0.106 176.413 176.300 0.011 0.000 1.294 193 D CA -0.324 53.684 54.000 0.013 0.000 0.948 193 D CB 0.379 41.192 40.800 0.021 0.000 1.202 193 D HN 0.387 nan 8.370 nan 0.000 0.561 194 G N 1.680 110.481 108.800 0.001 0.000 2.857 194 G HA2 0.154 4.114 3.960 -0.000 0.000 0.166 194 G HA3 0.154 4.114 3.960 -0.000 0.000 0.166 194 G C -0.384 174.507 174.900 -0.016 0.000 1.060 194 G CA -0.088 45.012 45.100 -0.000 0.000 0.976 194 G HN 0.621 nan 8.290 nan 0.000 0.549 195 V N -1.006 118.894 119.914 -0.024 0.000 4.247 195 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 195 V C 0.799 176.876 176.094 -0.029 0.000 1.570 195 V CA 0.522 62.798 62.300 -0.039 0.000 0.886 195 V CB 1.001 32.797 31.823 -0.045 0.000 1.146 195 V HN 0.364 nan 8.190 nan 0.000 0.470 196 D N -0.817 119.572 120.400 -0.018 0.000 3.239 196 D HA 0.279 4.918 4.640 -0.000 0.000 0.265 196 D C -0.212 176.173 176.300 0.141 0.000 1.442 196 D CA 0.310 54.329 54.000 0.032 0.000 1.178 196 D CB 1.062 41.857 40.800 -0.008 0.000 1.198 196 D HN 0.345 nan 8.370 nan 0.000 0.366 197 F N 1.260 121.191 119.950 -0.031 0.000 3.457 197 F HA 0.298 4.824 4.527 -0.000 0.000 0.429 197 F C -0.715 175.099 175.800 0.025 0.000 1.029 197 F CA -0.900 57.094 58.000 -0.010 0.000 1.385 197 F CB 0.769 39.758 39.000 -0.020 0.000 2.701 197 F HN 0.060 nan 8.300 nan 0.000 0.714 198 V N 1.404 121.341 119.914 0.038 0.000 3.613 198 V HA 0.678 4.798 4.120 -0.000 0.000 0.283 198 V C 0.273 176.394 176.094 0.045 0.000 1.052 198 V CA -0.350 62.003 62.300 0.087 0.000 0.937 198 V CB 1.658 33.484 31.823 0.005 0.000 1.241 198 V HN 0.538 nan 8.190 nan 0.000 0.429 199 I N -4.122 116.460 120.570 0.021 0.000 3.294 199 I HA 0.647 4.817 4.170 -0.000 0.000 0.311 199 I C -2.312 173.771 176.117 -0.056 0.000 1.111 199 I CA -2.516 58.791 61.300 0.012 0.000 0.976 199 I CB 2.184 40.229 38.000 0.075 0.000 1.260 199 I HN 0.444 nan 8.210 nan 0.000 0.474 200 P HA 0.087 nan 4.420 nan 0.000 0.271 200 P C 0.461 177.721 177.300 -0.067 0.000 1.535 200 P CA 0.117 63.213 63.100 -0.006 0.000 0.820 200 P CB -0.874 30.852 31.700 0.043 0.000 1.606 201 G N 0.976 109.652 108.800 -0.208 0.000 2.340 201 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.245 201 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.245 201 G C 0.311 175.123 174.900 -0.146 0.000 1.294 201 G CA -0.397 44.520 45.100 -0.305 0.000 0.896 201 G HN 0.240 nan 8.290 nan 0.000 0.522 202 N N 0.757 119.436 118.700 -0.034 0.000 2.231 202 N HA -0.050 4.690 4.740 -0.000 0.000 0.223 202 N C 0.607 176.094 175.510 -0.037 0.000 1.329 202 N CA 0.524 53.569 53.050 -0.008 0.000 0.889 202 N CB 0.568 39.062 38.487 0.011 0.000 1.125 202 N HN 0.715 nan 8.380 nan 0.000 0.447 203 D N -0.877 119.508 120.400 -0.024 0.000 2.398 203 D HA 0.183 4.822 4.640 -0.000 0.000 0.210 203 D C -0.371 175.930 176.300 0.001 0.000 1.094 203 D CA 0.221 54.206 54.000 -0.025 0.000 0.839 203 D CB 0.357 41.142 40.800 -0.026 0.000 0.963 203 D HN 0.405 nan 8.370 nan 0.000 0.506 204 D N -0.950 119.457 120.400 0.011 0.000 2.851 204 D HA 0.550 5.190 4.640 -0.000 0.000 0.339 204 D C -1.621 174.688 176.300 0.014 0.000 1.347 204 D CA 0.304 54.316 54.000 0.020 0.000 0.888 204 D CB 1.147 41.960 40.800 0.022 0.000 1.431 204 D HN 0.179 nan 8.370 nan 0.000 0.509 205 A N 0.743 123.570 122.820 0.011 0.000 2.389 205 A HA -0.126 4.194 4.320 -0.000 0.000 0.668 205 A C 1.108 178.678 177.584 -0.024 0.000 0.196 205 A CA 0.190 52.217 52.037 -0.016 0.000 0.132 205 A CB -1.332 17.637 19.000 -0.052 0.000 3.869 205 A HN 0.509 nan 8.150 nan 0.000 0.534 206 I N 2.227 122.781 120.570 -0.026 0.000 2.074 206 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 206 I C 2.392 178.488 176.117 -0.035 0.000 1.037 206 I CA 2.534 63.820 61.300 -0.024 0.000 1.301 206 I CB -0.992 36.989 38.000 -0.033 0.000 1.016 206 I HN 0.857 nan 8.210 nan 0.000 0.400 207 R N 0.356 120.811 120.500 -0.075 0.000 2.397 207 R HA -0.059 4.281 4.340 -0.000 0.000 0.213 207 R C 1.580 177.839 176.300 -0.068 0.000 1.102 207 R CA 1.021 57.066 56.100 -0.091 0.000 1.040 207 R CB -0.456 29.748 30.300 -0.159 0.000 0.844 207 R HN 0.564 nan 8.270 nan 0.000 0.478 208 A N -1.160 121.638 122.820 -0.037 0.000 2.083 208 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 208 A C 1.838 179.476 177.584 0.090 0.000 2.137 208 A CA 0.313 52.364 52.037 0.024 0.000 1.008 208 A CB -0.668 18.331 19.000 -0.002 0.000 1.306 208 A HN 0.017 nan 8.150 nan 0.000 0.632 209 V N -1.075 118.895 119.914 0.094 0.000 2.223 209 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 209 V C 2.192 178.422 176.094 0.226 0.000 1.045 209 V CA 2.844 65.255 62.300 0.185 0.000 1.000 209 V CB -2.268 29.648 31.823 0.155 0.000 0.635 209 V HN 0.497 nan 8.190 nan 0.000 0.445 210 T N 0.776 115.403 114.554 0.122 0.000 2.946 210 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 210 T C 1.752 176.463 174.700 0.019 0.000 1.104 210 T CA 1.835 63.969 62.100 0.057 0.000 1.114 210 T CB -0.447 68.425 68.868 0.008 0.000 0.867 210 T HN 0.349 nan 8.240 nan 0.000 0.513 211 L N -0.018 121.231 121.223 0.043 0.000 2.270 211 L HA 0.238 4.578 4.340 -0.000 0.000 0.210 211 L C 1.998 178.881 176.870 0.022 0.000 1.104 211 L CA 0.950 55.795 54.840 0.010 0.000 0.804 211 L CB -0.578 41.486 42.059 0.008 0.000 0.937 211 L HN 0.310 nan 8.230 nan 0.000 0.450 212 Y N -0.652 119.637 120.300 -0.019 0.000 2.439 212 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 212 Y C 1.970 177.843 175.900 -0.045 0.000 1.130 212 Y CA 0.949 59.036 58.100 -0.022 0.000 1.254 212 Y CB -0.238 38.263 38.460 0.068 0.000 1.000 212 Y HN 0.111 nan 8.280 nan 0.000 0.554 213 L N 0.095 121.186 121.223 -0.219 0.000 2.171 213 L HA -0.349 3.991 4.340 -0.000 0.000 0.216 213 L C 2.648 179.228 176.870 -0.483 0.000 1.084 213 L CA 1.490 56.076 54.840 -0.423 0.000 0.771 213 L CB -1.578 40.307 42.059 -0.289 0.000 0.890 213 L HN 0.491 nan 8.230 nan 0.000 0.437 214 G N 0.105 108.672 108.800 -0.389 0.000 2.491 214 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 214 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 214 G C 1.343 176.017 174.900 -0.376 0.000 1.180 214 G CA 0.753 45.661 45.100 -0.320 0.000 0.774 214 G HN 0.523 nan 8.290 nan 0.000 0.562 215 A N -0.276 122.174 122.820 -0.617 0.000 2.233 215 A HA 0.458 4.778 4.320 -0.000 0.000 0.230 215 A C 1.381 178.766 177.584 -0.331 0.000 1.347 215 A CA 1.367 53.092 52.037 -0.520 0.000 1.087 215 A CB -0.516 17.953 19.000 -0.886 0.000 0.871 215 A HN 1.051 nan 8.150 nan 0.000 0.519 216 V N -5.969 113.746 119.914 -0.331 0.000 3.062 216 V HA 0.210 4.330 4.120 -0.000 0.000 0.230 216 V C 1.856 177.787 176.094 -0.272 0.000 1.664 216 V CA 0.438 62.586 62.300 -0.254 0.000 1.076 216 V CB -1.072 30.519 31.823 -0.386 0.000 1.030 216 V HN 0.338 nan 8.190 nan 0.000 0.437 217 A N 1.679 124.321 122.820 -0.296 0.000 1.822 217 A HA 0.468 4.787 4.320 -0.000 0.000 0.214 217 A C 1.741 179.250 177.584 -0.125 0.000 1.245 217 A CA 1.723 53.634 52.037 -0.209 0.000 0.608 217 A CB -1.234 17.627 19.000 -0.231 0.000 0.896 217 A HN 1.564 nan 8.150 nan 0.000 0.457 218 A N 0.187 122.939 122.820 -0.112 0.000 3.051 218 A HA 0.438 4.758 4.320 -0.000 0.000 0.275 218 A C 0.939 178.503 177.584 -0.032 0.000 1.900 218 A CA 0.950 52.947 52.037 -0.066 0.000 1.496 218 A CB -1.323 17.640 19.000 -0.062 0.000 1.013 218 A HN 0.874 nan 8.150 nan 0.000 0.611 219 T N -3.078 111.465 114.554 -0.018 0.000 2.310 219 T HA 0.167 4.517 4.350 -0.000 0.000 0.157 219 T C 0.277 174.992 174.700 0.026 0.000 0.772 219 T CA 0.312 62.425 62.100 0.022 0.000 0.860 219 T CB -0.375 68.528 68.868 0.058 0.000 2.770 219 T HN 0.181 nan 8.240 nan 0.000 0.373 220 V N 3.851 123.796 119.914 0.051 0.000 2.357 220 V HA 0.354 4.474 4.120 -0.000 0.000 0.239 220 V C 1.082 177.186 176.094 0.017 0.000 1.168 220 V CA 1.360 63.687 62.300 0.045 0.000 1.262 220 V CB -1.362 30.511 31.823 0.083 0.000 1.314 220 V HN 0.947 nan 8.190 nan 0.000 0.486 221 R N 1.381 121.882 120.500 0.002 0.000 1.629 221 R HA -0.051 4.288 4.340 -0.000 0.000 0.035 221 R C 1.151 177.442 176.300 -0.014 0.000 0.790 221 R CA 0.242 56.335 56.100 -0.012 0.000 3.188 221 R CB -0.727 29.560 30.300 -0.022 0.000 0.805 221 R HN 0.256 nan 8.270 nan 0.000 0.563 222 E N 2.015 122.208 120.200 -0.012 0.000 2.533 222 E HA 0.012 4.362 4.350 -0.000 0.000 0.201 222 E C 0.304 176.898 176.600 -0.010 0.000 1.097 222 E CA 0.924 57.317 56.400 -0.013 0.000 0.887 222 E CB -0.146 29.548 29.700 -0.011 0.000 0.855 222 E HN 0.505 nan 8.360 nan 0.000 0.540 223 G N 1.183 109.978 108.800 -0.009 0.000 3.392 223 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.247 223 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.247 223 G C 0.872 175.766 174.900 -0.009 0.000 1.161 223 G CA -0.161 44.934 45.100 -0.008 0.000 1.739 223 G HN 0.054 nan 8.290 nan 0.000 0.619 224 R N -1.013 119.481 120.500 -0.010 0.000 1.701 224 R HA -0.032 4.308 4.340 -0.000 0.000 0.046 224 R C 0.391 176.685 176.300 -0.011 0.000 0.798 224 R CA 0.878 56.972 56.100 -0.010 0.000 3.096 224 R CB -0.631 29.663 30.300 -0.010 0.000 0.928 224 R HN 0.577 nan 8.270 nan 0.000 0.548 225 S N 0.000 115.692 115.700 -0.013 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 225 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517