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 3lma_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLTGKQTWEF ENPLFVNSSG TAVGPKEKEG PLGHLFDKSY DEXHCNQKNW DATA SEQUENCE EXAERKLXED AVQSALSKQN LKKEDIDIFL AGDLLNQNVT ANYVARHLKI DATA SEQUENCE PFLCLFGACS TSXESIAISS ALIDGGFAKR ALAATSSHNA TAERQFRYXX DATA SEQUENCE XXXXXXXXXX XSTVTGSGAV VLSQQPGGIK ITSATVGRVI DLGITDSQDX DATA SEQUENCE GSAXAPAAAD TIKQHLEDLG RTPDDYDLIL TGDLSGVGSP ILKDLLKEEG DATA SEQUENCE INVGTKHNDC GLXIYXXXXX XXXXXSGCAC SAVVTFAHIF KEIEAGRLNR DATA SEQUENCE VLVVATGALL SPTIIQQKES IPCIAHGVVF ERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 3 L N 3.039 124.271 121.223 0.015 0.000 2.462 3 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 3 L C -0.790 176.112 176.870 0.054 0.000 1.166 3 L CA 1.324 56.227 54.840 0.105 0.000 0.880 3 L CB 0.827 42.951 42.059 0.108 0.000 1.142 3 L HN 0.027 nan 8.230 nan 0.000 0.473 4 T N 5.253 119.836 114.554 0.049 0.000 2.792 4 T HA 0.685 5.035 4.350 -0.001 0.000 0.280 4 T C 0.386 175.085 174.700 -0.002 0.000 0.990 4 T CA 0.129 62.230 62.100 0.001 0.000 0.960 4 T CB 1.189 70.036 68.868 -0.034 0.000 0.939 4 T HN 1.186 nan 8.240 nan 0.000 0.439 5 G N 3.632 112.429 108.800 -0.005 0.000 2.566 5 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.280 5 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.280 5 G C 0.800 175.705 174.900 0.009 0.000 1.225 5 G CA 0.593 45.688 45.100 -0.008 0.000 0.966 5 G HN 0.676 nan 8.290 nan 0.000 0.560 6 K N -0.086 120.315 120.400 0.003 0.000 2.202 6 K HA 0.148 4.468 4.320 -0.001 0.000 0.201 6 K C 2.040 178.653 176.600 0.023 0.000 1.051 6 K CA 1.461 57.756 56.287 0.014 0.000 0.977 6 K CB 0.267 32.769 32.500 0.004 0.000 0.792 6 K HN 0.518 nan 8.250 nan 0.000 0.469 7 Q N -0.071 119.726 119.800 -0.005 0.000 2.064 7 Q HA 0.132 4.472 4.340 -0.001 0.000 0.213 7 Q C -0.930 174.984 176.000 -0.144 0.000 0.779 7 Q CA -0.054 55.720 55.803 -0.049 0.000 1.032 7 Q CB 2.065 30.769 28.738 -0.056 0.000 1.203 7 Q HN -0.027 nan 8.270 nan 0.000 0.457 8 T N 0.935 115.447 114.554 -0.071 0.000 2.779 8 T HA 0.335 4.685 4.350 -0.001 0.000 0.280 8 T C -1.177 173.544 174.700 0.034 0.000 0.987 8 T CA -0.474 61.565 62.100 -0.102 0.000 0.966 8 T CB 0.793 69.611 68.868 -0.084 0.000 0.933 8 T HN 0.093 nan 8.240 nan 0.000 0.442 9 W N 2.379 123.570 121.300 -0.181 0.000 2.335 9 W HA 0.437 5.096 4.660 -0.001 0.000 0.307 9 W C 0.478 176.602 176.519 -0.660 0.000 1.117 9 W CA -1.224 55.917 57.345 -0.339 0.000 1.228 9 W CB 0.002 29.285 29.460 -0.294 0.000 1.240 9 W HN 0.624 nan 8.180 nan 0.000 0.468 10 E N 2.703 122.716 120.200 -0.310 0.000 2.114 10 E HA 0.249 4.598 4.350 -0.001 0.000 0.266 10 E C -0.983 175.401 176.600 -0.360 0.000 0.896 10 E CA -0.800 55.372 56.400 -0.381 0.000 0.750 10 E CB 0.880 30.486 29.700 -0.157 0.000 1.121 10 E HN 0.044 nan 8.360 nan 0.000 0.413 11 F N 2.207 122.188 119.950 0.051 0.000 2.504 11 F HA 0.045 4.572 4.527 -0.001 0.000 0.369 11 F C 1.820 177.612 175.800 -0.013 0.000 1.082 11 F CA -0.247 57.761 58.000 0.013 0.000 1.216 11 F CB 0.448 39.449 39.000 0.001 0.000 1.108 11 F HN 0.549 nan 8.300 nan 0.000 0.554 12 E N 0.703 120.985 120.200 0.137 0.000 2.447 12 E HA 0.028 4.378 4.350 -0.001 0.000 0.195 12 E C -0.211 176.418 176.600 0.048 0.000 1.028 12 E CA 0.114 56.550 56.400 0.061 0.000 0.876 12 E CB 0.166 29.885 29.700 0.032 0.000 0.885 12 E HN 0.505 nan 8.360 nan 0.000 0.500 13 N N 1.664 120.399 118.700 0.059 0.000 2.432 13 N HA 0.325 5.065 4.740 -0.001 0.000 0.292 13 N C -2.685 172.816 175.510 -0.014 0.000 1.193 13 N CA -1.975 51.089 53.050 0.023 0.000 0.878 13 N CB 0.985 39.483 38.487 0.019 0.000 1.252 13 N HN -0.087 nan 8.380 nan 0.000 0.520 14 P HA 0.085 nan 4.420 nan 0.000 0.262 14 P C -0.661 176.525 177.300 -0.190 0.000 1.182 14 P CA 0.441 63.490 63.100 -0.084 0.000 0.761 14 P CB 0.548 32.343 31.700 0.158 0.000 0.795 15 L N 4.660 125.546 121.223 -0.563 0.000 2.516 15 L HA 0.515 4.855 4.340 -0.001 0.000 0.267 15 L C -1.396 175.068 176.870 -0.676 0.000 0.957 15 L CA -0.539 54.057 54.840 -0.407 0.000 0.860 15 L CB 0.987 42.871 42.059 -0.291 0.000 1.265 15 L HN 0.296 nan 8.230 nan 0.000 0.403 16 F N 2.624 122.559 119.950 -0.025 0.000 2.613 16 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 16 F C -0.028 175.753 175.800 -0.031 0.000 1.075 16 F CA -0.883 57.103 58.000 -0.024 0.000 0.945 16 F CB 2.089 41.072 39.000 -0.029 0.000 1.310 16 F HN -0.073 nan 8.300 nan 0.000 0.467 17 V N 2.810 122.810 119.914 0.145 0.000 2.368 17 V HA 0.145 4.264 4.120 -0.001 0.000 0.266 17 V C 0.433 176.536 176.094 0.015 0.000 1.045 17 V CA -0.350 61.961 62.300 0.018 0.000 0.899 17 V CB 0.671 32.375 31.823 -0.199 0.000 1.006 17 V HN 0.734 nan 8.190 nan 0.000 0.470 18 N N 2.818 121.532 118.700 0.023 0.000 2.376 18 N HA 0.014 4.754 4.740 -0.001 0.000 0.177 18 N C 0.577 176.074 175.510 -0.022 0.000 1.024 18 N CA 0.818 53.865 53.050 -0.005 0.000 0.893 18 N CB 0.533 39.021 38.487 0.002 0.000 0.980 18 N HN 0.792 nan 8.380 nan 0.000 0.439 19 S N -1.224 114.464 115.700 -0.021 0.000 2.627 19 S HA 0.502 4.972 4.470 -0.001 0.000 0.268 19 S C -0.970 173.618 174.600 -0.020 0.000 1.130 19 S CA -0.885 57.308 58.200 -0.011 0.000 0.819 19 S CB 1.817 65.016 63.200 -0.002 0.000 1.100 19 S HN 0.163 nan 8.310 nan 0.000 0.465 20 S N -0.288 115.415 115.700 0.004 0.000 2.651 20 S HA 0.978 5.447 4.470 -0.001 0.000 0.279 20 S C -0.265 174.362 174.600 0.046 0.000 1.148 20 S CA -0.479 57.697 58.200 -0.040 0.000 0.837 20 S CB 1.276 64.417 63.200 -0.098 0.000 1.138 20 S HN 2.131 nan 8.310 nan 0.000 0.478 21 G N 0.519 109.376 108.800 0.095 0.000 2.731 21 G HA2 0.661 4.620 3.960 -0.001 0.000 0.298 21 G HA3 0.661 4.620 3.960 -0.001 0.000 0.298 21 G C -0.965 174.066 174.900 0.219 0.000 1.424 21 G CA -0.408 44.776 45.100 0.139 0.000 1.029 21 G HN 1.252 nan 8.290 nan 0.000 0.518 22 T N -1.590 113.086 114.554 0.204 0.000 2.912 22 T HA 0.836 5.185 4.350 -0.001 0.000 0.299 22 T C -0.471 174.314 174.700 0.143 0.000 1.052 22 T CA -0.553 61.670 62.100 0.204 0.000 0.996 22 T CB 2.119 71.180 68.868 0.320 0.000 1.070 22 T HN 1.729 nan 8.240 nan 0.000 0.465 23 A N 2.120 124.979 122.820 0.065 0.000 2.398 23 A HA 0.894 5.214 4.320 -0.001 0.000 0.301 23 A C -0.235 177.315 177.584 -0.056 0.000 1.041 23 A CA -0.690 51.383 52.037 0.060 0.000 0.711 23 A CB 1.410 20.493 19.000 0.138 0.000 1.240 23 A HN 1.934 nan 8.150 nan 0.000 0.420 24 V N -0.340 119.517 119.914 -0.095 0.000 3.167 24 V HA 1.025 5.144 4.120 -0.001 0.000 0.310 24 V C 0.446 176.519 176.094 -0.036 0.000 1.207 24 V CA -0.157 62.013 62.300 -0.216 0.000 1.059 24 V CB 1.191 32.630 31.823 -0.639 0.000 1.079 24 V HN 1.467 nan 8.190 nan 0.000 0.446 25 G N -0.240 108.508 108.800 -0.087 0.000 2.525 25 G HA2 0.586 4.545 3.960 -0.001 0.000 0.287 25 G HA3 0.586 4.545 3.960 -0.001 0.000 0.287 25 G C -1.503 173.410 174.900 0.022 0.000 1.350 25 G CA -0.719 44.375 45.100 -0.010 0.000 1.039 25 G HN 0.670 nan 8.290 nan 0.000 0.513 26 P HA -0.112 nan 4.420 nan 0.000 0.216 26 P C 1.499 178.831 177.300 0.053 0.000 1.153 26 P CA 1.319 64.454 63.100 0.058 0.000 0.848 26 P CB 0.174 31.911 31.700 0.061 0.000 0.787 27 K N 0.138 120.557 120.400 0.032 0.000 2.063 27 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 27 K C 1.964 178.684 176.600 0.200 0.000 1.048 27 K CA 1.629 57.948 56.287 0.054 0.000 0.928 27 K CB -0.098 32.374 32.500 -0.047 0.000 0.713 27 K HN -0.046 nan 8.250 nan 0.000 0.442 28 E N 0.513 120.814 120.200 0.170 0.000 2.072 28 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 28 E C 1.756 178.471 176.600 0.192 0.000 0.982 28 E CA 1.023 57.498 56.400 0.125 0.000 0.803 28 E CB -0.005 29.570 29.700 -0.208 0.000 0.755 28 E HN 0.223 nan 8.360 nan 0.000 0.453 29 K N 0.949 121.431 120.400 0.137 0.000 2.103 29 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 29 K C 1.578 178.272 176.600 0.157 0.000 1.048 29 K CA 1.522 57.913 56.287 0.172 0.000 0.930 29 K CB 0.034 32.600 32.500 0.110 0.000 0.716 29 K HN 0.121 nan 8.250 nan 0.000 0.444 30 E N -0.146 120.132 120.200 0.130 0.000 2.358 30 E HA -0.005 4.345 4.350 -0.001 0.000 0.195 30 E C 0.878 177.551 176.600 0.123 0.000 1.010 30 E CA 0.191 56.655 56.400 0.106 0.000 0.856 30 E CB 0.196 29.943 29.700 0.078 0.000 0.795 30 E HN 0.370 nan 8.360 nan 0.000 0.504 31 G N 1.689 110.591 108.800 0.170 0.000 2.651 31 G HA2 0.034 3.993 3.960 -0.001 0.000 0.260 31 G HA3 0.034 3.993 3.960 -0.001 0.000 0.260 31 G C -1.822 173.145 174.900 0.111 0.000 1.216 31 G CA -0.922 44.274 45.100 0.160 0.000 0.913 31 G HN -0.110 nan 8.290 nan 0.000 0.535 32 P HA -0.060 nan 4.420 nan 0.000 0.218 32 P C 1.301 178.607 177.300 0.009 0.000 1.146 32 P CA 1.036 64.154 63.100 0.029 0.000 0.813 32 P CB 0.104 31.793 31.700 -0.019 0.000 0.778 33 L N -2.745 118.422 121.223 -0.093 0.000 2.693 33 L HA 0.307 4.647 4.340 -0.001 0.000 0.235 33 L C 2.310 178.884 176.870 -0.493 0.000 1.127 33 L CA 0.198 54.793 54.840 -0.410 0.000 0.914 33 L CB -0.750 41.000 42.059 -0.515 0.000 1.193 33 L HN -0.030 nan 8.230 nan 0.000 0.502 34 G N 1.066 109.868 108.800 0.004 0.000 2.507 34 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.221 34 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.221 34 G C 1.403 176.342 174.900 0.064 0.000 1.119 34 G CA 1.274 46.488 45.100 0.191 0.000 0.751 34 G HN 0.645 nan 8.290 nan 0.000 0.574 35 H N -0.057 118.956 119.070 -0.096 0.000 2.547 35 H HA 0.205 4.760 4.556 -0.001 0.000 0.272 35 H C 2.035 177.272 175.328 -0.153 0.000 0.989 35 H CA 0.454 56.450 56.048 -0.087 0.000 1.214 35 H CB -0.337 29.382 29.762 -0.072 0.000 1.389 35 H HN 0.394 nan 8.280 nan 0.000 0.577 36 L N -0.175 120.597 121.223 -0.751 0.000 2.477 36 L HA 0.157 4.497 4.340 -0.001 0.000 0.220 36 L C 0.171 176.774 176.870 -0.445 0.000 1.106 36 L CA -0.207 54.248 54.840 -0.641 0.000 0.851 36 L CB -0.143 41.435 42.059 -0.801 0.000 0.994 36 L HN -0.064 nan 8.230 nan 0.000 0.462 37 F N 0.792 120.687 119.950 -0.093 0.000 2.459 37 F HA 0.029 4.556 4.527 -0.001 0.000 0.346 37 F C 1.618 177.407 175.800 -0.018 0.000 1.128 37 F CA -0.409 57.567 58.000 -0.041 0.000 1.268 37 F CB 0.162 39.139 39.000 -0.037 0.000 1.161 37 F HN -0.062 nan 8.300 nan 0.000 0.583 38 D N 0.497 121.011 120.400 0.191 0.000 2.144 38 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 38 D C 0.652 176.997 176.300 0.075 0.000 0.978 38 D CA 1.519 55.581 54.000 0.104 0.000 0.833 38 D CB 0.176 41.033 40.800 0.095 0.000 0.961 38 D HN 0.271 nan 8.370 nan 0.000 0.470 39 K N 0.063 120.515 120.400 0.085 0.000 2.464 39 K HA 0.334 4.653 4.320 -0.001 0.000 0.253 39 K C -1.418 175.174 176.600 -0.013 0.000 0.933 39 K CA -0.603 55.682 56.287 -0.004 0.000 0.801 39 K CB 2.146 34.642 32.500 -0.007 0.000 1.271 39 K HN -0.051 nan 8.250 nan 0.000 0.430 40 S N 1.721 117.342 115.700 -0.131 0.000 2.564 40 S HA 0.629 5.099 4.470 -0.001 0.000 0.274 40 S C -1.433 173.006 174.600 -0.267 0.000 1.124 40 S CA -0.781 57.373 58.200 -0.078 0.000 0.869 40 S CB 0.707 63.925 63.200 0.031 0.000 1.105 40 S HN 0.413 nan 8.310 nan 0.000 0.472 41 Y N 0.567 120.883 120.300 0.027 0.000 2.468 41 Y HA 0.422 4.972 4.550 -0.001 0.000 0.342 41 Y C 0.812 176.738 175.900 0.044 0.000 1.021 41 Y CA -0.822 57.303 58.100 0.041 0.000 1.079 41 Y CB 1.607 40.097 38.460 0.050 0.000 1.226 41 Y HN 0.684 nan 8.280 nan 0.000 0.460 42 D N 0.440 120.953 120.400 0.189 0.000 2.317 42 D HA -0.073 4.566 4.640 -0.001 0.000 0.211 42 D C 0.539 176.923 176.300 0.140 0.000 0.966 42 D CA 1.242 55.319 54.000 0.129 0.000 0.876 42 D CB 0.667 41.526 40.800 0.097 0.000 0.927 42 D HN 0.543 nan 8.370 nan 0.000 0.519 46 C N 2.542 121.844 119.300 0.003 0.000 4.235 46 C HA -0.207 4.252 4.460 -0.001 0.000 0.301 46 C C 0.573 175.394 174.990 -0.282 0.000 1.409 46 C CA 0.925 59.657 59.018 -0.477 0.000 2.024 46 C CB -2.222 24.991 27.740 -0.878 0.000 1.286 46 C HN 0.919 nan 8.230 nan 0.000 0.746 47 N N -2.106 116.585 118.700 -0.016 0.000 2.828 47 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 47 N C -0.038 175.454 175.510 -0.031 0.000 1.044 47 N CA 1.976 55.037 53.050 0.018 0.000 0.851 47 N CB -0.421 38.115 38.487 0.082 0.000 1.136 47 N HN 0.857 nan 8.380 nan 0.000 0.572 48 Q N -0.007 119.766 119.800 -0.045 0.000 2.240 48 Q HA 0.437 4.777 4.340 -0.001 0.000 0.260 48 Q C 1.208 177.141 176.000 -0.111 0.000 1.018 48 Q CA -0.542 55.221 55.803 -0.067 0.000 0.898 48 Q CB 0.830 29.526 28.738 -0.069 0.000 1.301 48 Q HN -0.140 nan 8.270 nan 0.000 0.469 49 K N 0.421 120.745 120.400 -0.128 0.000 2.103 49 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 49 K C 0.147 176.606 176.600 -0.235 0.000 1.052 49 K CA 0.927 57.104 56.287 -0.182 0.000 0.945 49 K CB -0.222 32.199 32.500 -0.132 0.000 0.722 49 K HN 0.719 nan 8.250 nan 0.000 0.443 50 N N -2.339 116.252 118.700 -0.182 0.000 2.972 50 N HA 0.101 4.841 4.740 -0.001 0.000 0.262 50 N C 0.227 175.611 175.510 -0.211 0.000 1.478 50 N CA -0.808 52.079 53.050 -0.272 0.000 0.841 50 N CB -0.427 37.934 38.487 -0.210 0.000 1.512 50 N HN -0.056 nan 8.380 nan 0.000 0.548 51 W N -0.257 120.972 121.300 -0.119 0.000 2.425 51 W HA 0.042 4.702 4.660 -0.001 0.000 0.277 51 W C 0.292 176.637 176.519 -0.291 0.000 1.231 51 W CA 0.061 57.196 57.345 -0.351 0.000 1.248 51 W CB -0.026 29.197 29.460 -0.395 0.000 1.117 51 W HN 0.461 nan 8.180 nan 0.000 0.568 55 E N 0.637 120.884 120.200 0.079 0.000 2.106 55 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 55 E C 2.011 178.626 176.600 0.025 0.000 0.984 55 E CA 1.249 57.709 56.400 0.099 0.000 0.806 55 E CB -0.067 29.686 29.700 0.089 0.000 0.750 55 E HN 0.582 nan 8.360 nan 0.000 0.458 56 R N 0.251 120.722 120.500 -0.049 0.000 2.096 56 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 56 R C 2.354 178.647 176.300 -0.011 0.000 1.127 56 R CA 1.482 57.543 56.100 -0.065 0.000 0.968 56 R CB -0.156 29.949 30.300 -0.324 0.000 0.861 56 R HN -0.072 nan 8.270 nan 0.000 0.440 57 K N 0.976 121.351 120.400 -0.043 0.000 2.057 57 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 57 K C 0.666 177.282 176.600 0.026 0.000 1.050 57 K CA 0.965 57.239 56.287 -0.022 0.000 0.935 57 K CB -0.344 32.101 32.500 -0.092 0.000 0.715 57 K HN -0.023 nan 8.250 nan 0.000 0.439 61 D N 2.011 122.465 120.400 0.091 0.000 2.084 61 D HA -0.075 4.565 4.640 -0.001 0.000 0.194 61 D C 1.888 178.245 176.300 0.095 0.000 0.990 61 D CA 1.789 55.853 54.000 0.107 0.000 0.826 61 D CB -0.207 40.693 40.800 0.167 0.000 0.971 61 D HN 0.248 nan 8.370 nan 0.000 0.453 62 A N 0.565 123.450 122.820 0.108 0.000 1.902 62 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 62 A C 2.558 180.203 177.584 0.102 0.000 1.181 62 A CA 1.345 53.453 52.037 0.119 0.000 0.623 62 A CB -0.808 18.279 19.000 0.145 0.000 0.818 62 A HN 0.147 nan 8.150 nan 0.000 0.443 63 V N -0.179 119.786 119.914 0.085 0.000 2.295 63 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 63 V C 2.765 178.870 176.094 0.019 0.000 1.049 63 V CA 2.376 64.703 62.300 0.044 0.000 1.024 63 V CB -0.703 31.110 31.823 -0.016 0.000 0.648 63 V HN 0.696 nan 8.190 nan 0.000 0.447 64 Q N 0.278 120.091 119.800 0.021 0.000 2.124 64 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 64 Q C 2.309 178.324 176.000 0.025 0.000 0.977 64 Q CA 2.186 57.997 55.803 0.015 0.000 0.850 64 Q CB -0.491 28.259 28.738 0.019 0.000 0.901 64 Q HN 0.623 nan 8.270 nan 0.000 0.429 65 S N 0.063 115.788 115.700 0.042 0.000 2.348 65 S HA -0.147 4.322 4.470 -0.001 0.000 0.221 65 S C 1.919 176.541 174.600 0.036 0.000 1.033 65 S CA 1.108 59.335 58.200 0.044 0.000 1.010 65 S CB -0.702 62.537 63.200 0.065 0.000 0.891 65 S HN 0.617 nan 8.310 nan 0.000 0.442 66 A N 1.447 124.291 122.820 0.040 0.000 1.908 66 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 66 A C 2.150 179.742 177.584 0.013 0.000 1.181 66 A CA 1.318 53.371 52.037 0.027 0.000 0.627 66 A CB -0.801 18.216 19.000 0.029 0.000 0.818 66 A HN 0.453 nan 8.150 nan 0.000 0.445 67 L N -0.822 120.405 121.223 0.007 0.000 2.056 67 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 67 L C 2.869 179.739 176.870 -0.000 0.000 1.078 67 L CA 1.427 56.266 54.840 -0.002 0.000 0.749 67 L CB -0.526 41.524 42.059 -0.015 0.000 0.901 67 L HN 0.315 nan 8.230 nan 0.000 0.433 68 S N -0.124 115.578 115.700 0.005 0.000 2.368 68 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 68 S C 1.876 176.479 174.600 0.004 0.000 1.030 68 S CA 1.269 59.472 58.200 0.005 0.000 0.999 68 S CB -0.132 63.073 63.200 0.010 0.000 0.844 68 S HN 0.351 nan 8.310 nan 0.000 0.459 69 K N 0.566 120.971 120.400 0.008 0.000 2.280 69 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 69 K C 1.458 178.057 176.600 -0.003 0.000 1.047 69 K CA 0.793 57.083 56.287 0.005 0.000 0.942 69 K CB 0.020 32.526 32.500 0.010 0.000 0.739 69 K HN 0.251 nan 8.250 nan 0.000 0.457 70 Q N 0.013 119.811 119.800 -0.004 0.000 2.194 70 Q HA 0.074 4.413 4.340 -0.001 0.000 0.214 70 Q C -0.447 175.547 176.000 -0.009 0.000 0.838 70 Q CA -0.032 55.765 55.803 -0.009 0.000 0.972 70 Q CB 0.658 29.390 28.738 -0.009 0.000 1.131 70 Q HN 0.239 nan 8.270 nan 0.000 0.498 71 N N 0.236 118.932 118.700 -0.006 0.000 2.735 71 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 71 N C -1.184 174.322 175.510 -0.007 0.000 1.083 71 N CA 0.286 53.332 53.050 -0.006 0.000 0.703 71 N CB -0.914 37.568 38.487 -0.008 0.000 1.005 71 N HN 0.202 nan 8.380 nan 0.000 0.550 72 L N -0.407 120.812 121.223 -0.007 0.000 2.344 72 L HA 0.502 4.842 4.340 -0.001 0.000 0.272 72 L C 0.666 177.530 176.870 -0.011 0.000 1.035 72 L CA -0.774 54.061 54.840 -0.008 0.000 0.807 72 L CB 1.174 43.229 42.059 -0.006 0.000 1.237 72 L HN -0.059 nan 8.230 nan 0.000 0.442 73 K N 1.073 121.466 120.400 -0.012 0.000 2.185 73 K HA 0.246 4.566 4.320 -0.001 0.000 0.240 73 K C 0.669 177.254 176.600 -0.026 0.000 0.983 73 K CA -0.687 55.590 56.287 -0.017 0.000 0.873 73 K CB 1.545 34.038 32.500 -0.013 0.000 1.118 73 K HN 0.480 nan 8.250 nan 0.000 0.441 74 K N 0.173 120.550 120.400 -0.037 0.000 2.152 74 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 74 K C 0.761 177.340 176.600 -0.036 0.000 1.048 74 K CA 1.647 57.900 56.287 -0.056 0.000 0.933 74 K CB 0.005 32.461 32.500 -0.074 0.000 0.721 74 K HN 0.344 nan 8.250 nan 0.000 0.447 75 E N 1.378 121.565 120.200 -0.022 0.000 2.338 75 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 75 E C 0.971 177.571 176.600 -0.001 0.000 1.007 75 E CA 0.969 57.364 56.400 -0.009 0.000 0.849 75 E CB -0.036 29.660 29.700 -0.007 0.000 0.774 75 E HN 0.361 nan 8.360 nan 0.000 0.506 76 D N -0.111 120.287 120.400 -0.003 0.000 2.349 76 D HA -0.016 4.624 4.640 -0.001 0.000 0.224 76 D C 0.078 176.385 176.300 0.012 0.000 1.029 76 D CA 0.393 54.395 54.000 0.004 0.000 0.879 76 D CB 0.381 41.181 40.800 0.000 0.000 0.906 76 D HN 0.133 nan 8.370 nan 0.000 0.528 77 I N 1.260 121.838 120.570 0.013 0.000 2.377 77 I HA 0.094 4.264 4.170 -0.001 0.000 0.293 77 I C 1.007 177.155 176.117 0.052 0.000 0.987 77 I CA -0.431 60.888 61.300 0.032 0.000 1.185 77 I CB 1.882 39.894 38.000 0.020 0.000 1.341 77 I HN -0.295 nan 8.210 nan 0.000 0.455 78 D N 3.947 124.388 120.400 0.070 0.000 2.240 78 D HA 0.130 4.770 4.640 -0.001 0.000 0.206 78 D C 0.276 176.643 176.300 0.113 0.000 0.963 78 D CA 1.258 55.306 54.000 0.081 0.000 0.863 78 D CB 0.975 41.821 40.800 0.076 0.000 0.973 78 D HN 0.315 nan 8.370 nan 0.000 0.501 79 I N -0.466 120.190 120.570 0.143 0.000 2.752 79 I HA 0.318 4.488 4.170 -0.001 0.000 0.295 79 I C -2.042 174.254 176.117 0.299 0.000 1.219 79 I CA -1.027 60.388 61.300 0.192 0.000 1.030 79 I CB 2.458 40.543 38.000 0.142 0.000 1.259 79 I HN -0.326 nan 8.210 nan 0.000 0.423 80 F N 8.040 128.092 119.950 0.171 0.000 2.477 80 F HA 0.715 5.242 4.527 -0.000 0.000 0.335 80 F C -1.791 174.187 175.800 0.297 0.000 1.130 80 F CA -1.193 56.940 58.000 0.222 0.000 0.948 80 F CB 1.195 40.330 39.000 0.226 0.000 1.154 80 F HN 0.227 nan 8.300 nan 0.000 0.439 81 L N 6.041 127.288 121.223 0.039 0.000 2.305 81 L HA 0.863 5.203 4.340 -0.001 0.000 0.284 81 L C -0.516 176.189 176.870 -0.276 0.000 1.013 81 L CA -0.174 54.594 54.840 -0.120 0.000 0.819 81 L CB 1.399 43.458 42.059 0.000 0.000 1.227 81 L HN 0.819 nan 8.230 nan 0.000 0.417 82 A N 2.356 125.011 122.820 -0.275 0.000 2.610 82 A HA 0.961 5.280 4.320 -0.001 0.000 0.291 82 A C -0.800 176.764 177.584 -0.035 0.000 1.086 82 A CA -0.044 51.877 52.037 -0.192 0.000 0.677 82 A CB 1.674 20.369 19.000 -0.509 0.000 1.278 82 A HN 0.725 nan 8.150 nan 0.000 0.414 83 G N -0.426 108.374 108.800 -0.001 0.000 2.646 83 G HA2 0.677 4.637 3.960 -0.001 0.000 0.291 83 G HA3 0.677 4.637 3.960 -0.001 0.000 0.291 83 G C -1.951 172.943 174.900 -0.010 0.000 1.445 83 G CA 0.113 45.213 45.100 0.000 0.000 0.814 83 G HN 1.299 nan 8.290 nan 0.000 0.495 84 D N -1.079 119.293 120.400 -0.046 0.000 2.645 84 D HA 0.424 5.064 4.640 -0.001 0.000 0.228 84 D C 0.765 176.982 176.300 -0.138 0.000 1.148 84 D CA -0.911 53.056 54.000 -0.055 0.000 0.860 84 D CB 2.070 42.868 40.800 -0.004 0.000 1.548 84 D HN 0.274 nan 8.370 nan 0.000 0.460 85 L N 0.745 121.894 121.223 -0.123 0.000 2.353 85 L HA 0.093 4.432 4.340 -0.001 0.000 0.220 85 L C 1.299 178.050 176.870 -0.198 0.000 1.133 85 L CA 1.403 56.141 54.840 -0.170 0.000 0.798 85 L CB -0.312 41.680 42.059 -0.111 0.000 0.922 85 L HN 0.646 nan 8.230 nan 0.000 0.445 86 L N -1.339 119.795 121.223 -0.148 0.000 2.375 86 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 86 L C 0.477 177.254 176.870 -0.156 0.000 1.108 86 L CA 0.237 54.995 54.840 -0.137 0.000 0.830 86 L CB -0.294 41.719 42.059 -0.076 0.000 0.959 86 L HN 0.340 nan 8.230 nan 0.000 0.457 87 N N 0.835 119.427 118.700 -0.180 0.000 2.714 87 N HA -0.212 4.528 4.740 -0.001 0.000 0.253 87 N C 0.305 175.789 175.510 -0.043 0.000 1.024 87 N CA 0.113 53.074 53.050 -0.148 0.000 0.726 87 N CB -0.414 37.930 38.487 -0.239 0.000 0.908 87 N HN 0.406 nan 8.380 nan 0.000 0.542 88 Q N -0.257 119.527 119.800 -0.026 0.000 2.139 88 Q HA 0.168 4.507 4.340 -0.001 0.000 0.219 88 Q C 0.197 176.216 176.000 0.031 0.000 0.805 88 Q CA -0.186 55.615 55.803 -0.002 0.000 1.024 88 Q CB 0.505 29.234 28.738 -0.015 0.000 1.163 88 Q HN 0.429 nan 8.270 nan 0.000 0.485 89 N N 0.184 118.913 118.700 0.049 0.000 2.753 89 N HA -0.179 4.561 4.740 -0.001 0.000 0.251 89 N C 1.170 176.739 175.510 0.098 0.000 1.097 89 N CA 1.060 54.163 53.050 0.088 0.000 0.786 89 N CB -1.726 36.814 38.487 0.089 0.000 1.137 89 N HN 0.256 nan 8.380 nan 0.000 0.566 90 V N -3.225 116.729 119.914 0.067 0.000 2.273 90 V HA -0.050 4.069 4.120 -0.001 0.000 0.242 90 V C 2.187 178.326 176.094 0.076 0.000 1.035 90 V CA 2.002 64.336 62.300 0.057 0.000 1.013 90 V CB -0.965 30.866 31.823 0.013 0.000 0.652 90 V HN 0.168 nan 8.190 nan 0.000 0.452 91 T N 0.830 115.425 114.554 0.069 0.000 2.815 91 T HA 0.227 4.576 4.350 -0.001 0.000 0.244 91 T C 2.220 177.021 174.700 0.169 0.000 1.040 91 T CA 1.444 63.600 62.100 0.094 0.000 1.176 91 T CB -0.655 68.251 68.868 0.063 0.000 0.880 91 T HN 0.604 nan 8.240 nan 0.000 0.414 92 A N 2.741 125.649 122.820 0.146 0.000 1.892 92 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 92 A C 2.194 179.825 177.584 0.078 0.000 1.188 92 A CA 1.880 54.011 52.037 0.156 0.000 0.631 92 A CB -0.866 18.247 19.000 0.188 0.000 0.822 92 A HN 0.408 nan 8.150 nan 0.000 0.447 93 N N -1.419 117.369 118.700 0.146 0.000 2.084 93 N HA -0.178 4.562 4.740 -0.001 0.000 0.190 93 N C 1.587 177.142 175.510 0.076 0.000 1.030 93 N CA 1.737 54.852 53.050 0.108 0.000 0.849 93 N CB -0.778 37.832 38.487 0.205 0.000 1.012 93 N HN 0.683 nan 8.380 nan 0.000 0.423 94 Y N 1.810 122.140 120.300 0.050 0.000 2.097 94 Y HA -0.205 4.345 4.550 -0.001 0.000 0.282 94 Y C 2.215 178.207 175.900 0.153 0.000 1.152 94 Y CA 1.421 59.581 58.100 0.100 0.000 1.136 94 Y CB -0.378 38.143 38.460 0.101 0.000 0.975 94 Y HN -0.173 nan 8.280 nan 0.000 0.498 95 V N 0.391 120.478 119.914 0.287 0.000 2.427 95 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 95 V C 2.649 178.750 176.094 0.011 0.000 1.051 95 V CA 1.649 64.052 62.300 0.171 0.000 1.048 95 V CB -1.541 30.410 31.823 0.213 0.000 0.666 95 V HN 0.587 nan 8.190 nan 0.000 0.456 96 A N 0.382 123.159 122.820 -0.072 0.000 1.902 96 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 96 A C 2.405 179.881 177.584 -0.180 0.000 1.181 96 A CA 2.097 53.990 52.037 -0.241 0.000 0.623 96 A CB -0.585 17.801 19.000 -1.023 0.000 0.818 96 A HN 0.525 nan 8.150 nan 0.000 0.443 97 R N -1.143 119.253 120.500 -0.174 0.000 2.091 97 R HA -0.230 4.110 4.340 -0.001 0.000 0.238 97 R C 1.973 178.108 176.300 -0.274 0.000 1.136 97 R CA 2.179 58.151 56.100 -0.214 0.000 0.959 97 R CB -0.499 29.627 30.300 -0.290 0.000 0.856 97 R HN 0.665 nan 8.270 nan 0.000 0.437 98 H N -0.092 118.832 119.070 -0.243 0.000 2.423 98 H HA -0.020 4.536 4.556 -0.001 0.000 0.297 98 H C 1.885 177.120 175.328 -0.155 0.000 1.075 98 H CA 1.756 57.681 56.048 -0.205 0.000 1.342 98 H CB 0.054 29.680 29.762 -0.226 0.000 1.395 98 H HN 0.173 nan 8.280 nan 0.000 0.530 99 L N 0.048 121.227 121.223 -0.074 0.000 2.240 99 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 99 L C 0.837 177.648 176.870 -0.097 0.000 1.106 99 L CA 0.698 55.460 54.840 -0.130 0.000 0.793 99 L CB -0.069 41.815 42.059 -0.293 0.000 0.927 99 L HN 0.224 nan 8.230 nan 0.000 0.446 100 K N -0.303 120.048 120.400 -0.082 0.000 3.274 100 K HA -0.197 4.123 4.320 -0.001 0.000 0.300 100 K C -0.060 176.540 176.600 -0.000 0.000 1.230 100 K CA 0.638 56.900 56.287 -0.041 0.000 0.884 100 K CB -1.973 30.502 32.500 -0.042 0.000 1.242 100 K HN 0.307 nan 8.250 nan 0.000 0.467 101 I N 1.670 122.244 120.570 0.006 0.000 2.428 101 I HA 0.152 4.321 4.170 -0.001 0.000 0.289 101 I C -1.867 174.359 176.117 0.181 0.000 1.019 101 I CA -2.406 58.938 61.300 0.073 0.000 1.351 101 I CB 0.539 38.573 38.000 0.056 0.000 1.412 101 I HN -0.226 nan 8.210 nan 0.000 0.513 102 P HA -0.093 nan 4.420 nan 0.000 0.261 102 P C -0.957 176.538 177.300 0.326 0.000 1.173 102 P CA 0.421 63.638 63.100 0.196 0.000 0.760 102 P CB 0.137 31.918 31.700 0.136 0.000 0.783 103 F N 4.786 124.802 119.950 0.110 0.000 2.493 103 F HA 0.466 4.993 4.527 -0.000 0.000 0.329 103 F C -1.214 174.606 175.800 0.034 0.000 1.126 103 F CA -1.249 56.816 58.000 0.108 0.000 0.937 103 F CB 0.919 40.002 39.000 0.137 0.000 1.146 103 F HN 0.049 nan 8.300 nan 0.000 0.442 104 L N 7.054 128.049 121.223 -0.379 0.000 2.294 104 L HA 0.339 4.679 4.340 -0.001 0.000 0.283 104 L C -0.604 175.748 176.870 -0.864 0.000 1.015 104 L CA -0.731 53.821 54.840 -0.481 0.000 0.831 104 L CB 1.307 43.244 42.059 -0.203 0.000 1.217 104 L HN 0.655 nan 8.230 nan 0.000 0.420 105 C N 6.104 124.841 119.300 -0.938 0.000 2.303 105 C HA 0.506 4.966 4.460 -0.001 0.000 0.341 105 C C 0.335 175.142 174.990 -0.306 0.000 1.244 105 C CA -0.569 57.963 59.018 -0.811 0.000 1.765 105 C CB -0.746 26.620 27.740 -0.623 0.000 2.379 105 C HN 0.649 nan 8.230 nan 0.000 0.530 106 L N 5.319 126.432 121.223 -0.184 0.000 2.344 106 L HA 0.482 4.822 4.340 -0.001 0.000 0.272 106 L C -0.034 176.859 176.870 0.038 0.000 1.035 106 L CA -0.691 54.121 54.840 -0.045 0.000 0.807 106 L CB 0.925 42.964 42.059 -0.034 0.000 1.237 106 L HN 0.550 nan 8.230 nan 0.000 0.442 107 F N 1.075 121.001 119.950 -0.039 0.000 2.472 107 F HA 0.380 4.907 4.527 -0.000 0.000 0.364 107 F C 0.922 176.716 175.800 -0.010 0.000 1.090 107 F CA -0.601 57.386 58.000 -0.023 0.000 1.188 107 F CB 0.784 39.772 39.000 -0.020 0.000 1.105 107 F HN 0.409 nan 8.300 nan 0.000 0.536 108 G N 4.667 113.080 108.800 -0.646 0.000 2.343 108 G HA2 0.491 4.450 3.960 -0.001 0.000 0.254 108 G HA3 0.491 4.450 3.960 -0.001 0.000 0.254 108 G C -0.918 173.694 174.900 -0.480 0.000 1.277 108 G CA 0.281 45.104 45.100 -0.462 0.000 0.909 108 G HN 1.102 nan 8.290 nan 0.000 0.502 109 A N 1.443 124.154 122.820 -0.182 0.000 2.586 109 A HA 0.475 4.795 4.320 -0.001 0.000 0.290 109 A C 0.702 178.260 177.584 -0.044 0.000 1.086 109 A CA -0.300 51.686 52.037 -0.085 0.000 0.665 109 A CB 0.259 19.284 19.000 0.042 0.000 1.279 109 A HN 0.847 nan 8.150 nan 0.000 0.423 110 C N 0.729 120.012 119.300 -0.029 0.000 2.449 110 C HA 0.020 4.480 4.460 -0.001 0.000 0.283 110 C C 2.645 177.634 174.990 -0.003 0.000 1.453 110 C CA 1.537 60.541 59.018 -0.024 0.000 1.779 110 C CB -1.636 26.092 27.740 -0.020 0.000 1.779 110 C HN 0.972 nan 8.230 nan 0.000 0.546 111 S N -0.266 115.448 115.700 0.023 0.000 2.528 111 S HA -0.078 4.392 4.470 -0.001 0.000 0.219 111 S C 1.374 176.061 174.600 0.145 0.000 0.985 111 S CA 1.158 59.399 58.200 0.068 0.000 0.914 111 S CB -0.712 62.505 63.200 0.029 0.000 0.776 111 S HN 0.570 nan 8.310 nan 0.000 0.526 112 T N 3.208 117.817 114.554 0.092 0.000 2.833 112 T HA -0.046 4.303 4.350 -0.001 0.000 0.269 112 T C 1.406 176.158 174.700 0.085 0.000 1.054 112 T CA 1.094 63.244 62.100 0.083 0.000 1.135 112 T CB -0.656 68.228 68.868 0.026 0.000 0.869 112 T HN 0.810 nan 8.240 nan 0.000 0.466 116 S N 1.137 116.875 115.700 0.062 0.000 2.382 116 S HA -0.057 4.412 4.470 -0.001 0.000 0.228 116 S C 1.968 176.642 174.600 0.124 0.000 1.027 116 S CA 1.174 59.422 58.200 0.080 0.000 0.991 116 S CB -0.409 62.844 63.200 0.089 0.000 0.823 116 S HN 0.367 nan 8.310 nan 0.000 0.469 117 I N 2.085 122.757 120.570 0.170 0.000 2.286 117 I HA -0.068 4.102 4.170 -0.001 0.000 0.245 117 I C 3.079 179.282 176.117 0.144 0.000 1.104 117 I CA 0.926 62.340 61.300 0.189 0.000 1.397 117 I CB -0.680 37.502 38.000 0.302 0.000 1.072 117 I HN 0.415 nan 8.210 nan 0.000 0.417 118 A N 1.367 124.278 122.820 0.152 0.000 1.883 118 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 118 A C 2.282 180.103 177.584 0.396 0.000 1.186 118 A CA 1.622 53.808 52.037 0.247 0.000 0.624 118 A CB -0.829 18.201 19.000 0.052 0.000 0.822 118 A HN 0.366 nan 8.150 nan 0.000 0.444 119 I N -0.417 120.319 120.570 0.278 0.000 2.252 119 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 119 I C 2.699 178.895 176.117 0.131 0.000 1.102 119 I CA 1.365 62.816 61.300 0.250 0.000 1.385 119 I CB -0.420 37.661 38.000 0.135 0.000 1.064 119 I HN 0.229 nan 8.210 nan 0.000 0.414 120 S N 0.513 116.272 115.700 0.098 0.000 2.365 120 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 120 S C 2.235 176.829 174.600 -0.009 0.000 1.039 120 S CA 1.869 60.105 58.200 0.061 0.000 1.033 120 S CB -0.260 62.989 63.200 0.082 0.000 0.887 120 S HN 0.390 nan 8.310 nan 0.000 0.447 121 S N 1.532 117.184 115.700 -0.080 0.000 2.356 121 S HA -0.078 4.391 4.470 -0.001 0.000 0.223 121 S C 2.285 176.663 174.600 -0.370 0.000 1.032 121 S CA 1.055 59.013 58.200 -0.403 0.000 1.005 121 S CB -0.567 62.157 63.200 -0.794 0.000 0.867 121 S HN 0.624 nan 8.310 nan 0.000 0.449 122 A N 1.413 124.208 122.820 -0.041 0.000 1.902 122 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 122 A C 2.128 179.728 177.584 0.028 0.000 1.181 122 A CA 1.152 53.210 52.037 0.035 0.000 0.623 122 A CB -0.751 18.146 19.000 -0.172 0.000 0.818 122 A HN 0.450 nan 8.150 nan 0.000 0.443 123 L N -0.747 120.500 121.223 0.039 0.000 2.046 123 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 123 L C 2.491 179.450 176.870 0.149 0.000 1.077 123 L CA 1.258 56.181 54.840 0.139 0.000 0.747 123 L CB -0.519 41.591 42.059 0.084 0.000 0.896 123 L HN 0.384 nan 8.230 nan 0.000 0.432 124 I N -0.137 120.456 120.570 0.038 0.000 2.202 124 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 124 I C 2.103 178.213 176.117 -0.012 0.000 1.091 124 I CA 1.481 62.785 61.300 0.006 0.000 1.368 124 I CB -0.253 37.724 38.000 -0.038 0.000 1.058 124 I HN 0.221 nan 8.210 nan 0.000 0.410 125 D N 0.591 120.970 120.400 -0.035 0.000 2.264 125 D HA -0.112 4.527 4.640 -0.001 0.000 0.208 125 D C 2.000 178.312 176.300 0.020 0.000 0.966 125 D CA 1.166 55.170 54.000 0.006 0.000 0.864 125 D CB -0.020 40.835 40.800 0.091 0.000 0.933 125 D HN 0.294 nan 8.370 nan 0.000 0.499 126 G N -1.565 107.264 108.800 0.048 0.000 3.042 126 G HA2 0.280 4.240 3.960 -0.001 0.000 0.212 126 G HA3 0.280 4.240 3.960 -0.001 0.000 0.212 126 G C 1.137 175.852 174.900 -0.308 0.000 1.166 126 G CA 0.242 45.348 45.100 0.010 0.000 0.767 126 G HN 0.460 nan 8.290 nan 0.000 0.546 127 G N -0.587 108.080 108.800 -0.222 0.000 2.136 127 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 127 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 127 G C 0.704 175.364 174.900 -0.399 0.000 0.989 127 G CA 0.389 45.304 45.100 -0.308 0.000 0.682 127 G HN 0.390 nan 8.290 nan 0.000 0.522 128 F N 0.781 120.722 119.950 -0.015 0.000 2.754 128 F HA 0.613 5.139 4.527 -0.001 0.000 0.297 128 F C 1.495 177.296 175.800 0.002 0.000 1.122 128 F CA 0.861 58.856 58.000 -0.009 0.000 1.400 128 F CB 0.612 39.602 39.000 -0.016 0.000 1.117 128 F HN 0.538 nan 8.300 nan 0.000 0.587 129 A N -0.231 122.668 122.820 0.132 0.000 2.574 129 A HA 0.442 4.761 4.320 -0.001 0.000 0.297 129 A C 0.434 178.049 177.584 0.051 0.000 1.062 129 A CA -0.684 51.409 52.037 0.093 0.000 0.686 129 A CB 1.557 20.621 19.000 0.107 0.000 1.285 129 A HN 0.030 nan 8.150 nan 0.000 0.403 130 K N 0.176 120.602 120.400 0.043 0.000 2.141 130 K HA 0.177 4.497 4.320 -0.001 0.000 0.202 130 K C 0.242 176.865 176.600 0.039 0.000 1.045 130 K CA 0.683 56.988 56.287 0.031 0.000 0.971 130 K CB 0.148 32.662 32.500 0.024 0.000 0.795 130 K HN 0.690 nan 8.250 nan 0.000 0.459 131 R N -0.024 120.504 120.500 0.047 0.000 2.686 131 R HA 0.527 4.867 4.340 -0.001 0.000 0.286 131 R C -1.449 174.894 176.300 0.072 0.000 0.969 131 R CA -0.714 55.417 56.100 0.052 0.000 0.898 131 R CB 2.182 32.508 30.300 0.043 0.000 1.183 131 R HN 0.116 nan 8.270 nan 0.000 0.456 132 A N 2.403 125.272 122.820 0.081 0.000 2.374 132 A HA 0.658 4.978 4.320 -0.001 0.000 0.317 132 A C -1.555 176.113 177.584 0.140 0.000 1.094 132 A CA -0.653 51.454 52.037 0.118 0.000 0.765 132 A CB 1.524 20.589 19.000 0.107 0.000 1.268 132 A HN 0.509 nan 8.150 nan 0.000 0.438 133 L N 1.620 122.975 121.223 0.220 0.000 2.341 133 L HA 0.850 5.190 4.340 -0.001 0.000 0.278 133 L C -0.081 177.041 176.870 0.420 0.000 1.005 133 L CA -0.158 54.845 54.840 0.271 0.000 0.818 133 L CB 1.470 43.659 42.059 0.216 0.000 1.259 133 L HN 1.011 nan 8.230 nan 0.000 0.418 134 A N 4.163 127.180 122.820 0.328 0.000 2.371 134 A HA 1.011 5.330 4.320 -0.001 0.000 0.311 134 A C -1.052 176.740 177.584 0.347 0.000 1.068 134 A CA 0.068 52.283 52.037 0.297 0.000 0.744 134 A CB 1.478 20.613 19.000 0.225 0.000 1.239 134 A HN 1.290 nan 8.150 nan 0.000 0.435 135 A N 1.127 124.135 122.820 0.313 0.000 2.594 135 A HA 0.967 5.286 4.320 -0.001 0.000 0.295 135 A C -0.314 177.384 177.584 0.190 0.000 1.071 135 A CA 0.071 52.299 52.037 0.318 0.000 0.685 135 A CB 1.392 20.651 19.000 0.432 0.000 1.285 135 A HN 2.124 nan 8.150 nan 0.000 0.405 136 T N -1.572 113.079 114.554 0.161 0.000 2.841 136 T HA 0.909 5.259 4.350 -0.001 0.000 0.296 136 T C -0.374 174.363 174.700 0.062 0.000 1.166 136 T CA -0.000 62.147 62.100 0.079 0.000 1.007 136 T CB 1.377 70.265 68.868 0.032 0.000 1.253 136 T HN 2.296 nan 8.240 nan 0.000 0.511 137 S N -0.236 115.480 115.700 0.027 0.000 2.588 137 S HA 0.872 5.342 4.470 -0.001 0.000 0.269 137 S C -0.964 173.630 174.600 -0.009 0.000 1.157 137 S CA -0.316 57.892 58.200 0.014 0.000 0.824 137 S CB 1.358 64.586 63.200 0.047 0.000 1.126 137 S HN 2.035 nan 8.310 nan 0.000 0.464 138 S N 0.637 116.326 115.700 -0.018 0.000 2.596 138 S HA 0.734 5.203 4.470 -0.001 0.000 0.270 138 S C -1.727 172.876 174.600 0.005 0.000 1.155 138 S CA -0.735 57.457 58.200 -0.013 0.000 0.827 138 S CB 1.694 64.870 63.200 -0.039 0.000 1.130 138 S HN 1.119 nan 8.310 nan 0.000 0.467 139 H N 1.156 120.174 119.070 -0.087 0.000 2.877 139 H HA 0.422 4.978 4.556 -0.001 0.000 0.347 139 H C 0.499 175.720 175.328 -0.178 0.000 1.042 139 H CA -0.499 55.471 56.048 -0.131 0.000 1.276 139 H CB 2.041 31.724 29.762 -0.132 0.000 1.681 139 H HN 0.877 nan 8.280 nan 0.000 0.521 140 N N 2.897 121.505 118.700 -0.153 0.000 2.149 140 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 140 N C 1.390 176.813 175.510 -0.145 0.000 1.019 140 N CA 1.407 54.381 53.050 -0.126 0.000 0.857 140 N CB 0.212 38.580 38.487 -0.199 0.000 0.997 140 N HN 0.642 nan 8.380 nan 0.000 0.426 141 A N -0.227 122.476 122.820 -0.195 0.000 2.121 141 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 141 A C 1.779 179.042 177.584 -0.535 0.000 1.154 141 A CA 1.784 53.384 52.037 -0.727 0.000 0.679 141 A CB -0.391 17.318 19.000 -2.152 0.000 0.795 141 A HN 0.589 nan 8.150 nan 0.000 0.458 142 T N -5.057 109.332 114.554 -0.274 0.000 3.091 142 T HA 0.538 4.888 4.350 -0.001 0.000 0.277 142 T C 1.413 176.112 174.700 -0.001 0.000 0.996 142 T CA 0.661 62.699 62.100 -0.104 0.000 0.897 142 T CB 0.320 69.148 68.868 -0.068 0.000 1.109 142 T HN 0.380 nan 8.240 nan 0.000 0.534 143 A N 1.623 124.450 122.820 0.012 0.000 2.019 143 A HA 0.160 4.480 4.320 -0.001 0.000 0.219 143 A C 2.427 180.172 177.584 0.269 0.000 1.164 143 A CA 1.782 53.880 52.037 0.103 0.000 0.644 143 A CB -1.217 17.841 19.000 0.097 0.000 0.805 143 A HN 0.737 nan 8.150 nan 0.000 0.449 144 E N 0.413 120.740 120.200 0.212 0.000 2.204 144 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 144 E C 1.958 178.777 176.600 0.365 0.000 0.989 144 E CA 1.211 57.803 56.400 0.319 0.000 0.824 144 E CB -0.764 29.025 29.700 0.149 0.000 0.756 144 E HN 0.773 nan 8.360 nan 0.000 0.477 145 R N -0.801 119.816 120.500 0.194 0.000 2.328 145 R HA -0.005 4.334 4.340 -0.001 0.000 0.207 145 R C 2.844 179.099 176.300 -0.074 0.000 1.056 145 R CA 1.093 57.230 56.100 0.063 0.000 1.016 145 R CB -0.193 30.109 30.300 0.004 0.000 0.872 145 R HN 0.589 nan 8.270 nan 0.000 0.471 146 Q N 0.265 119.970 119.800 -0.158 0.000 2.311 146 Q HA -0.037 4.302 4.340 -0.001 0.000 0.203 146 Q C 1.512 177.188 176.000 -0.540 0.000 0.954 146 Q CA 1.095 56.614 55.803 -0.473 0.000 0.885 146 Q CB -0.439 27.801 28.738 -0.830 0.000 0.963 146 Q HN 0.457 nan 8.270 nan 0.000 0.471 147 F N -0.840 119.109 119.950 -0.002 0.000 2.602 147 F HA 0.493 5.020 4.527 -0.001 0.000 0.284 147 F C 1.412 177.224 175.800 0.021 0.000 1.111 147 F CA 0.378 58.384 58.000 0.010 0.000 1.405 147 F CB 0.790 39.798 39.000 0.014 0.000 1.121 147 F HN 0.334 nan 8.300 nan 0.000 0.603 148 R N 0.315 120.962 120.500 0.245 0.000 2.744 148 R HA 0.628 4.967 4.340 -0.001 0.000 0.279 148 R C -0.672 175.750 176.300 0.202 0.000 0.977 148 R CA -0.610 55.616 56.100 0.211 0.000 0.906 148 R CB -0.124 30.321 30.300 0.241 0.000 1.197 148 R HN 0.468 nan 8.270 nan 0.000 0.463 164 T N 2.821 117.386 114.554 0.019 0.000 2.891 164 T HA 0.182 4.531 4.350 -0.001 0.000 0.296 164 T C 0.333 175.050 174.700 0.028 0.000 1.025 164 T CA 0.546 62.665 62.100 0.031 0.000 1.149 164 T CB 0.577 69.455 68.868 0.017 0.000 1.007 164 T HN 0.238 nan 8.240 nan 0.000 0.528 165 V N 4.248 124.182 119.914 0.032 0.000 2.763 165 V HA 0.049 4.169 4.120 -0.001 0.000 0.306 165 V C 1.036 177.064 176.094 -0.111 0.000 1.059 165 V CA 0.405 62.701 62.300 -0.007 0.000 1.138 165 V CB 1.011 32.776 31.823 -0.097 0.000 0.940 165 V HN 0.966 nan 8.190 nan 0.000 0.489 166 T N 4.567 119.015 114.554 -0.176 0.000 2.929 166 T HA 0.669 5.018 4.350 -0.001 0.000 0.331 166 T C 0.291 174.839 174.700 -0.254 0.000 1.120 166 T CA 0.352 62.251 62.100 -0.335 0.000 0.973 166 T CB 0.584 69.149 68.868 -0.504 0.000 1.036 166 T HN 1.181 nan 8.240 nan 0.000 0.502 167 G N 1.198 109.884 108.800 -0.191 0.000 2.320 167 G HA2 0.557 4.516 3.960 -0.001 0.000 0.296 167 G HA3 0.557 4.516 3.960 -0.001 0.000 0.296 167 G C -1.614 173.233 174.900 -0.087 0.000 1.306 167 G CA -0.588 44.418 45.100 -0.157 0.000 0.836 167 G HN 0.557 nan 8.290 nan 0.000 0.517 168 S N -1.688 113.978 115.700 -0.056 0.000 2.533 168 S HA 0.784 5.253 4.470 -0.001 0.000 0.271 168 S C -0.327 174.305 174.600 0.053 0.000 1.143 168 S CA 0.365 58.571 58.200 0.010 0.000 0.891 168 S CB 1.468 64.706 63.200 0.064 0.000 1.105 168 S HN 2.011 nan 8.310 nan 0.000 0.468 169 G N 1.407 110.266 108.800 0.098 0.000 2.566 169 G HA2 0.813 4.772 3.960 -0.001 0.000 0.311 169 G HA3 0.813 4.772 3.960 -0.001 0.000 0.311 169 G C -0.924 174.273 174.900 0.496 0.000 1.322 169 G CA -0.275 44.998 45.100 0.289 0.000 0.969 169 G HN 1.094 nan 8.290 nan 0.000 0.490 170 A N 0.540 123.646 122.820 0.477 0.000 2.498 170 A HA 0.913 5.233 4.320 -0.001 0.000 0.298 170 A C -0.553 177.046 177.584 0.025 0.000 1.075 170 A CA -0.530 51.692 52.037 0.307 0.000 0.714 170 A CB 1.964 21.097 19.000 0.221 0.000 1.299 170 A HN 2.100 nan 8.150 nan 0.000 0.407 171 V N -1.083 118.814 119.914 -0.029 0.000 2.925 171 V HA 0.858 4.978 4.120 -0.001 0.000 0.311 171 V C -0.833 175.268 176.094 0.012 0.000 1.104 171 V CA -0.816 61.398 62.300 -0.144 0.000 0.954 171 V CB 1.343 32.991 31.823 -0.292 0.000 1.022 171 V HN 0.761 nan 8.190 nan 0.000 0.427 172 V N 4.677 124.595 119.914 0.006 0.000 2.398 172 V HA 0.581 4.701 4.120 -0.001 0.000 0.286 172 V C -0.149 175.969 176.094 0.041 0.000 1.026 172 V CA -0.332 61.991 62.300 0.037 0.000 0.868 172 V CB 1.327 33.164 31.823 0.023 0.000 0.982 172 V HN 0.797 nan 8.190 nan 0.000 0.443 173 L N 4.682 125.940 121.223 0.059 0.000 2.354 173 L HA 0.948 5.288 4.340 -0.001 0.000 0.269 173 L C -0.029 176.877 176.870 0.060 0.000 1.005 173 L CA -0.259 54.617 54.840 0.060 0.000 0.819 173 L CB 2.191 44.279 42.059 0.049 0.000 1.311 173 L HN 0.831 nan 8.230 nan 0.000 0.423 174 S N 0.141 115.889 115.700 0.080 0.000 2.656 174 S HA 0.204 4.674 4.470 -0.001 0.000 0.265 174 S C -0.474 174.215 174.600 0.147 0.000 1.132 174 S CA -0.844 57.406 58.200 0.082 0.000 0.819 174 S CB 1.543 64.784 63.200 0.069 0.000 1.119 174 S HN 0.636 nan 8.310 nan 0.000 0.476 175 Q N 0.041 119.921 119.800 0.135 0.000 2.403 175 Q HA 0.145 4.485 4.340 -0.001 0.000 0.203 175 Q C 0.399 176.569 176.000 0.283 0.000 0.932 175 Q CA 0.109 56.035 55.803 0.205 0.000 0.945 175 Q CB 0.134 28.935 28.738 0.105 0.000 1.045 175 Q HN 0.656 nan 8.270 nan 0.000 0.511 176 Q N 2.285 122.178 119.800 0.155 0.000 2.296 176 Q HA 0.147 4.486 4.340 -0.001 0.000 0.262 176 Q C -2.378 173.440 176.000 -0.303 0.000 0.981 176 Q CA -2.170 53.623 55.803 -0.016 0.000 0.905 176 Q CB 0.763 29.481 28.738 -0.033 0.000 1.186 176 Q HN -0.115 nan 8.270 nan 0.000 0.399 177 P HA -0.005 nan 4.420 nan 0.000 0.261 177 P C -0.694 176.042 177.300 -0.940 0.000 1.173 177 P CA 0.365 62.655 63.100 -1.350 0.000 0.760 177 P CB 0.669 31.980 31.700 -0.649 0.000 0.783 178 G N 1.389 109.529 108.800 -1.100 0.000 2.866 178 G HA2 0.481 4.440 3.960 -0.001 0.000 0.289 178 G HA3 0.481 4.440 3.960 -0.001 0.000 0.289 178 G C 0.912 175.723 174.900 -0.147 0.000 1.396 178 G CA -0.309 44.582 45.100 -0.349 0.000 0.848 178 G HN 0.441 nan 8.290 nan 0.000 0.515 179 G N -1.143 107.622 108.800 -0.058 0.000 2.471 179 G HA2 0.153 4.113 3.960 -0.001 0.000 0.219 179 G HA3 0.153 4.113 3.960 -0.001 0.000 0.219 179 G C 0.505 175.427 174.900 0.036 0.000 1.125 179 G CA 0.532 45.623 45.100 -0.015 0.000 0.775 179 G HN 0.453 nan 8.290 nan 0.000 0.548 180 I N 0.274 120.877 120.570 0.056 0.000 2.466 180 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 180 I C -0.627 175.593 176.117 0.171 0.000 1.026 180 I CA -0.776 60.546 61.300 0.037 0.000 1.078 180 I CB 2.388 40.243 38.000 -0.242 0.000 1.249 180 I HN -0.130 nan 8.210 nan 0.000 0.429 181 K N 6.226 126.694 120.400 0.114 0.000 2.098 181 K HA 0.685 5.005 4.320 -0.001 0.000 0.258 181 K C -0.872 175.720 176.600 -0.014 0.000 0.973 181 K CA -0.665 55.575 56.287 -0.077 0.000 0.898 181 K CB 2.138 34.548 32.500 -0.151 0.000 1.057 181 K HN 0.448 nan 8.250 nan 0.000 0.447 182 I N 1.864 122.379 120.570 -0.092 0.000 2.362 182 I HA 0.089 4.259 4.170 -0.001 0.000 0.289 182 I C 1.008 177.166 176.117 0.067 0.000 0.994 182 I CA -0.297 60.974 61.300 -0.049 0.000 1.158 182 I CB 1.794 39.737 38.000 -0.095 0.000 1.315 182 I HN 0.839 nan 8.210 nan 0.000 0.451 183 T N 0.009 114.629 114.554 0.110 0.000 2.969 183 T HA 0.224 4.574 4.350 -0.001 0.000 0.250 183 T C 0.505 175.281 174.700 0.127 0.000 1.021 183 T CA 0.157 62.342 62.100 0.143 0.000 1.003 183 T CB 0.257 69.157 68.868 0.052 0.000 1.040 183 T HN 0.605 nan 8.240 nan 0.000 0.492 184 S N -0.162 115.609 115.700 0.119 0.000 2.611 184 S HA 0.798 5.268 4.470 -0.001 0.000 0.268 184 S C -1.686 172.951 174.600 0.062 0.000 1.156 184 S CA -0.597 57.545 58.200 -0.097 0.000 0.817 184 S CB 1.390 64.571 63.200 -0.032 0.000 1.122 184 S HN 1.083 nan 8.310 nan 0.000 0.466 185 A N 0.561 123.361 122.820 -0.034 0.000 2.549 185 A HA 0.835 5.155 4.320 -0.001 0.000 0.297 185 A C -0.770 176.724 177.584 -0.150 0.000 1.061 185 A CA -0.727 51.310 52.037 -0.001 0.000 0.690 185 A CB 1.765 20.864 19.000 0.165 0.000 1.287 185 A HN 0.913 nan 8.150 nan 0.000 0.402 186 T N 1.614 116.088 114.554 -0.134 0.000 2.809 186 T HA 0.497 4.847 4.350 -0.001 0.000 0.284 186 T C -0.482 174.095 174.700 -0.205 0.000 0.992 186 T CA -0.300 61.704 62.100 -0.161 0.000 0.957 186 T CB 1.153 70.046 68.868 0.042 0.000 0.942 186 T HN 0.547 nan 8.240 nan 0.000 0.439 187 V N 3.427 123.127 119.914 -0.356 0.000 2.461 187 V HA 0.556 4.675 4.120 -0.001 0.000 0.275 187 V C 1.132 177.243 176.094 0.029 0.000 1.047 187 V CA -0.496 61.694 62.300 -0.183 0.000 0.955 187 V CB 1.161 32.730 31.823 -0.424 0.000 0.988 187 V HN 1.002 nan 8.190 nan 0.000 0.471 188 G N 4.804 113.735 108.800 0.219 0.000 2.537 188 G HA2 0.546 4.506 3.960 -0.001 0.000 0.273 188 G HA3 0.546 4.506 3.960 -0.001 0.000 0.273 188 G C -0.160 174.738 174.900 -0.002 0.000 1.189 188 G CA -0.759 44.325 45.100 -0.027 0.000 0.881 188 G HN 0.845 nan 8.290 nan 0.000 0.535 189 R N -0.641 119.838 120.500 -0.035 0.000 2.720 189 R HA 0.608 4.948 4.340 -0.001 0.000 0.272 189 R C -0.969 175.305 176.300 -0.044 0.000 0.991 189 R CA -0.829 55.260 56.100 -0.019 0.000 1.010 189 R CB 1.377 31.669 30.300 -0.013 0.000 1.141 189 R HN 0.210 nan 8.270 nan 0.000 0.494 190 V N 3.005 122.901 119.914 -0.031 0.000 2.572 190 V HA 0.148 4.268 4.120 -0.001 0.000 0.291 190 V C 0.336 176.409 176.094 -0.035 0.000 1.039 190 V CA -0.024 62.253 62.300 -0.039 0.000 1.055 190 V CB 0.672 32.477 31.823 -0.030 0.000 0.969 190 V HN 0.542 nan 8.190 nan 0.000 0.482 191 I N 4.247 124.793 120.570 -0.039 0.000 2.509 191 I HA 0.531 4.700 4.170 -0.001 0.000 0.293 191 I C -0.611 175.490 176.117 -0.026 0.000 1.020 191 I CA -0.383 60.898 61.300 -0.032 0.000 1.088 191 I CB 1.903 39.881 38.000 -0.036 0.000 1.267 191 I HN 0.601 nan 8.210 nan 0.000 0.430 192 D N 6.571 126.959 120.400 -0.020 0.000 2.478 192 D HA 0.301 4.941 4.640 -0.001 0.000 0.240 192 D C -0.215 176.078 176.300 -0.013 0.000 1.364 192 D CA -0.273 53.718 54.000 -0.015 0.000 0.987 192 D CB 1.344 42.135 40.800 -0.015 0.000 1.328 192 D HN 0.405 nan 8.370 nan 0.000 0.584 193 L N 2.504 123.720 121.223 -0.011 0.000 2.628 193 L HA 0.350 4.690 4.340 -0.001 0.000 0.229 193 L C 1.430 178.297 176.870 -0.006 0.000 1.137 193 L CA 0.398 55.232 54.840 -0.010 0.000 0.909 193 L CB 0.259 42.311 42.059 -0.011 0.000 1.137 193 L HN 0.728 nan 8.230 nan 0.000 0.470 194 G N 0.731 109.528 108.800 -0.004 0.000 2.138 194 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.193 194 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.193 194 G C -0.156 174.745 174.900 0.002 0.000 0.998 194 G CA -0.621 44.478 45.100 -0.002 0.000 0.668 194 G HN 0.133 nan 8.290 nan 0.000 0.516 195 I N 2.303 122.875 120.570 0.004 0.000 2.379 195 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 195 I C 1.826 177.952 176.117 0.015 0.000 1.063 195 I CA 0.917 62.222 61.300 0.008 0.000 1.351 195 I CB 1.450 39.455 38.000 0.009 0.000 1.410 195 I HN 0.291 nan 8.210 nan 0.000 0.505 196 T N -0.202 114.362 114.554 0.017 0.000 3.039 196 T HA 0.092 4.441 4.350 -0.001 0.000 0.250 196 T C 0.882 175.602 174.700 0.033 0.000 1.052 196 T CA 0.438 62.553 62.100 0.024 0.000 1.125 196 T CB -0.833 68.046 68.868 0.019 0.000 0.908 196 T HN 0.575 nan 8.240 nan 0.000 0.473 197 D N 1.696 122.111 120.400 0.025 0.000 2.402 197 D HA 0.344 4.983 4.640 -0.001 0.000 0.268 197 D C 1.216 177.539 176.300 0.037 0.000 1.294 197 D CA 0.521 54.535 54.000 0.023 0.000 0.945 197 D CB -0.068 40.737 40.800 0.009 0.000 1.112 197 D HN 0.333 nan 8.370 nan 0.000 0.517 198 S N 0.976 116.710 115.700 0.055 0.000 2.465 198 S HA -0.196 4.274 4.470 -0.001 0.000 0.241 198 S C 1.759 176.388 174.600 0.050 0.000 1.000 198 S CA 2.089 60.354 58.200 0.107 0.000 0.964 198 S CB -0.162 63.140 63.200 0.170 0.000 0.763 198 S HN 0.799 nan 8.310 nan 0.000 0.512 199 Q N -1.133 118.660 119.800 -0.011 0.000 2.217 199 Q HA 0.303 4.643 4.340 -0.001 0.000 0.217 199 Q C 0.478 176.473 176.000 -0.008 0.000 0.844 199 Q CA 0.437 56.219 55.803 -0.034 0.000 0.957 199 Q CB -0.376 28.313 28.738 -0.082 0.000 1.127 199 Q HN 0.549 nan 8.270 nan 0.000 0.503 203 S N 0.550 116.253 115.700 0.006 0.000 2.470 203 S HA 0.722 5.192 4.470 -0.001 0.000 0.225 203 S C 1.462 176.061 174.600 -0.002 0.000 1.006 203 S CA 1.566 59.765 58.200 -0.001 0.000 0.934 203 S CB -0.097 63.102 63.200 -0.001 0.000 0.778 203 S HN 1.303 nan 8.310 nan 0.000 0.517 207 P HA -0.076 nan 4.420 nan 0.000 0.216 207 P C 1.734 179.009 177.300 -0.041 0.000 1.150 207 P CA 2.559 65.639 63.100 -0.034 0.000 0.837 207 P CB -0.045 31.638 31.700 -0.027 0.000 0.786 208 A N -0.129 122.664 122.820 -0.045 0.000 1.898 208 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 208 A C 2.323 179.866 177.584 -0.068 0.000 1.181 208 A CA 1.937 53.937 52.037 -0.061 0.000 0.620 208 A CB -1.558 17.399 19.000 -0.071 0.000 0.819 208 A HN 0.182 nan 8.150 nan 0.000 0.442 209 A N -0.049 122.735 122.820 -0.060 0.000 1.902 209 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 209 A C 2.496 180.046 177.584 -0.057 0.000 1.181 209 A CA 2.108 54.110 52.037 -0.057 0.000 0.623 209 A CB -0.998 17.978 19.000 -0.040 0.000 0.818 209 A HN 1.033 nan 8.150 nan 0.000 0.443 210 A N -0.167 122.620 122.820 -0.055 0.000 1.902 210 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 210 A C 1.825 179.383 177.584 -0.042 0.000 1.181 210 A CA 2.131 54.136 52.037 -0.053 0.000 0.623 210 A CB -0.748 18.221 19.000 -0.051 0.000 0.818 210 A HN 0.578 nan 8.150 nan 0.000 0.443 211 D N -1.207 119.168 120.400 -0.041 0.000 2.097 211 D HA -0.120 4.520 4.640 -0.001 0.000 0.195 211 D C 1.949 178.231 176.300 -0.032 0.000 0.989 211 D CA 1.998 55.978 54.000 -0.035 0.000 0.827 211 D CB -0.063 40.714 40.800 -0.038 0.000 0.966 211 D HN 0.351 nan 8.370 nan 0.000 0.456 212 T N -0.213 114.315 114.554 -0.044 0.000 2.777 212 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 212 T C 2.033 176.723 174.700 -0.016 0.000 1.040 212 T CA 0.915 62.992 62.100 -0.039 0.000 1.141 212 T CB -0.232 68.595 68.868 -0.069 0.000 0.868 212 T HN 0.180 nan 8.240 nan 0.000 0.444 213 I N 0.864 121.413 120.570 -0.035 0.000 2.252 213 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 213 I C 2.589 178.716 176.117 0.016 0.000 1.102 213 I CA 1.243 62.525 61.300 -0.031 0.000 1.385 213 I CB -0.288 37.676 38.000 -0.061 0.000 1.064 213 I HN 0.183 nan 8.210 nan 0.000 0.414 214 K N 0.677 121.077 120.400 -0.001 0.000 2.032 214 K HA -0.295 4.024 4.320 -0.001 0.000 0.209 214 K C 2.263 178.870 176.600 0.013 0.000 1.048 214 K CA 1.789 58.078 56.287 0.004 0.000 0.927 214 K CB -0.068 32.426 32.500 -0.009 0.000 0.712 214 K HN 0.078 nan 8.250 nan 0.000 0.441 215 Q N 0.025 119.832 119.800 0.012 0.000 2.079 215 Q HA -0.190 4.149 4.340 -0.001 0.000 0.200 215 Q C 1.897 177.905 176.000 0.015 0.000 0.974 215 Q CA 2.101 57.908 55.803 0.006 0.000 0.840 215 Q CB -0.341 28.395 28.738 -0.003 0.000 0.898 215 Q HN 0.594 nan 8.270 nan 0.000 0.430 216 H N -0.580 118.460 119.070 -0.051 0.000 2.319 216 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 216 H C 1.665 176.983 175.328 -0.016 0.000 1.092 216 H CA 2.101 58.120 56.048 -0.049 0.000 1.302 216 H CB -0.192 29.524 29.762 -0.077 0.000 1.373 216 H HN 0.278 nan 8.280 nan 0.000 0.497 217 L N 0.114 121.350 121.223 0.022 0.000 2.017 217 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 217 L C 2.712 179.560 176.870 -0.038 0.000 1.073 217 L CA 1.905 56.750 54.840 0.008 0.000 0.745 217 L CB -0.576 41.523 42.059 0.065 0.000 0.894 217 L HN 0.502 nan 8.230 nan 0.000 0.432 218 E N 0.366 120.549 120.200 -0.027 0.000 2.051 218 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 218 E C 1.684 178.254 176.600 -0.051 0.000 0.991 218 E CA 1.640 58.023 56.400 -0.028 0.000 0.799 218 E CB 0.067 29.757 29.700 -0.017 0.000 0.748 218 E HN 0.399 nan 8.360 nan 0.000 0.449 219 D N 0.475 120.829 120.400 -0.076 0.000 2.123 219 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 219 D C 1.831 178.070 176.300 -0.102 0.000 0.992 219 D CA 1.043 54.992 54.000 -0.085 0.000 0.833 219 D CB -0.084 40.655 40.800 -0.101 0.000 0.954 219 D HN 0.295 nan 8.370 nan 0.000 0.455 220 L N -0.655 120.477 121.223 -0.153 0.000 2.592 220 L HA 0.224 4.564 4.340 -0.001 0.000 0.227 220 L C 1.066 177.894 176.870 -0.069 0.000 1.127 220 L CA 0.091 54.853 54.840 -0.130 0.000 0.884 220 L CB -0.026 41.912 42.059 -0.201 0.000 1.065 220 L HN 0.044 nan 8.230 nan 0.000 0.457 221 G N 1.599 110.369 108.800 -0.050 0.000 2.338 221 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.296 221 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.296 221 G C 0.143 175.040 174.900 -0.004 0.000 1.040 221 G CA 0.226 45.312 45.100 -0.023 0.000 1.004 221 G HN 0.412 nan 8.290 nan 0.000 0.509 222 R N -0.972 119.538 120.500 0.018 0.000 2.919 222 R HA 0.842 5.181 4.340 -0.001 0.000 0.260 222 R C 0.382 176.744 176.300 0.105 0.000 1.067 222 R CA -0.148 55.995 56.100 0.072 0.000 1.003 222 R CB 1.638 32.031 30.300 0.154 0.000 1.192 222 R HN 0.433 nan 8.270 nan 0.000 0.488 223 T N -3.043 111.594 114.554 0.138 0.000 2.864 223 T HA 0.354 4.703 4.350 -0.001 0.000 0.289 223 T C -2.349 172.482 174.700 0.219 0.000 1.082 223 T CA -1.867 60.313 62.100 0.133 0.000 1.009 223 T CB 2.052 70.968 68.868 0.080 0.000 1.234 223 T HN 0.171 nan 8.240 nan 0.000 0.526 224 P HA -0.014 nan 4.420 nan 0.000 0.221 224 P C 0.756 178.186 177.300 0.216 0.000 1.145 224 P CA 0.878 64.102 63.100 0.207 0.000 0.795 224 P CB -0.072 31.696 31.700 0.113 0.000 0.775 225 D N -0.745 119.739 120.400 0.139 0.000 2.263 225 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 225 D C 1.103 177.442 176.300 0.065 0.000 0.971 225 D CA 0.985 55.039 54.000 0.089 0.000 0.867 225 D CB -0.512 40.321 40.800 0.055 0.000 0.929 225 D HN 0.262 nan 8.370 nan 0.000 0.492 226 D N -0.776 119.664 120.400 0.068 0.000 2.349 226 D HA -0.051 4.589 4.640 -0.001 0.000 0.224 226 D C -0.052 176.044 176.300 -0.340 0.000 1.029 226 D CA 0.340 54.264 54.000 -0.127 0.000 0.879 226 D CB 0.258 40.941 40.800 -0.195 0.000 0.906 226 D HN 0.284 nan 8.370 nan 0.000 0.528 227 Y N 0.355 120.688 120.300 0.055 0.000 2.446 227 Y HA 0.184 4.734 4.550 -0.001 0.000 0.345 227 Y C 1.128 177.059 175.900 0.051 0.000 0.984 227 Y CA -1.013 57.123 58.100 0.061 0.000 1.058 227 Y CB 1.627 40.130 38.460 0.072 0.000 1.220 227 Y HN -0.326 nan 8.280 nan 0.000 0.455 228 D N 1.214 121.718 120.400 0.175 0.000 2.249 228 D HA 0.045 4.684 4.640 -0.001 0.000 0.205 228 D C -0.429 175.944 176.300 0.121 0.000 0.962 228 D CA 1.166 55.236 54.000 0.116 0.000 0.860 228 D CB 0.588 41.438 40.800 0.083 0.000 0.955 228 D HN 0.268 nan 8.370 nan 0.000 0.505 229 L N 0.219 121.538 121.223 0.161 0.000 2.549 229 L HA 0.376 4.715 4.340 -0.001 0.000 0.259 229 L C -1.882 175.048 176.870 0.100 0.000 0.934 229 L CA -0.431 54.472 54.840 0.106 0.000 0.865 229 L CB 2.177 44.274 42.059 0.064 0.000 1.352 229 L HN -0.245 nan 8.230 nan 0.000 0.410 230 I N 5.624 126.224 120.570 0.049 0.000 2.359 230 I HA 0.393 4.562 4.170 -0.001 0.000 0.284 230 I C -1.128 174.983 176.117 -0.010 0.000 1.018 230 I CA -0.624 60.677 61.300 0.002 0.000 1.173 230 I CB 1.641 39.641 38.000 0.000 0.000 1.326 230 I HN 0.451 nan 8.210 nan 0.000 0.462 231 L N 7.968 129.177 121.223 -0.023 0.000 2.305 231 L HA 0.533 4.872 4.340 -0.001 0.000 0.284 231 L C 0.294 177.147 176.870 -0.028 0.000 1.013 231 L CA 0.136 54.934 54.840 -0.069 0.000 0.819 231 L CB 1.521 43.558 42.059 -0.036 0.000 1.227 231 L HN 0.612 nan 8.230 nan 0.000 0.417 232 T N 1.292 115.829 114.554 -0.029 0.000 2.928 232 T HA 0.562 4.911 4.350 -0.001 0.000 0.284 232 T C 1.039 175.736 174.700 -0.005 0.000 1.008 232 T CA -0.209 61.916 62.100 0.042 0.000 1.057 232 T CB 1.531 70.503 68.868 0.174 0.000 1.018 232 T HN 0.653 nan 8.240 nan 0.000 0.493 233 G N 0.230 109.028 108.800 -0.004 0.000 2.454 233 G HA2 0.045 4.005 3.960 -0.001 0.000 0.214 233 G HA3 0.045 4.005 3.960 -0.001 0.000 0.214 233 G C 0.521 175.404 174.900 -0.028 0.000 1.217 233 G CA 0.315 45.398 45.100 -0.029 0.000 0.799 233 G HN 0.813 nan 8.290 nan 0.000 0.538 234 D N -0.082 120.313 120.400 -0.009 0.000 2.837 234 D HA 0.217 4.856 4.640 -0.001 0.000 0.340 234 D C 1.759 178.069 176.300 0.017 0.000 1.451 234 D CA -0.120 53.879 54.000 -0.002 0.000 0.798 234 D CB 0.816 41.613 40.800 -0.006 0.000 1.169 234 D HN 0.192 nan 8.370 nan 0.000 0.449 235 L N -0.212 121.030 121.223 0.031 0.000 2.156 235 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 235 L C 1.070 177.965 176.870 0.041 0.000 1.095 235 L CA 0.556 55.420 54.840 0.040 0.000 0.770 235 L CB -0.351 41.745 42.059 0.061 0.000 0.914 235 L HN -0.014 nan 8.230 nan 0.000 0.439 236 S N -0.977 114.748 115.700 0.043 0.000 3.251 236 S HA -0.254 4.215 4.470 -0.001 0.000 0.633 236 S C 1.259 175.886 174.600 0.046 0.000 2.788 236 S CA 0.584 58.808 58.200 0.040 0.000 3.086 236 S CB -1.255 61.966 63.200 0.036 0.000 0.327 236 S HN 0.529 nan 8.310 nan 0.000 1.718 237 G N -0.012 108.810 108.800 0.037 0.000 2.446 237 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 237 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 237 G C 1.328 176.245 174.900 0.028 0.000 1.168 237 G CA 1.574 46.694 45.100 0.034 0.000 0.771 237 G HN 0.683 nan 8.290 nan 0.000 0.551 238 V N 1.164 121.091 119.914 0.021 0.000 2.407 238 V HA 0.067 4.187 4.120 -0.001 0.000 0.245 238 V C 3.082 179.182 176.094 0.011 0.000 1.041 238 V CA 1.732 64.040 62.300 0.013 0.000 1.040 238 V CB -0.929 30.899 31.823 0.008 0.000 0.671 238 V HN 0.420 nan 8.190 nan 0.000 0.455 239 G N -0.305 108.504 108.800 0.017 0.000 2.422 239 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 239 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 239 G C 1.800 176.702 174.900 0.003 0.000 1.140 239 G CA 1.084 46.190 45.100 0.010 0.000 0.775 239 G HN 0.489 nan 8.290 nan 0.000 0.545 240 S N 1.732 117.454 115.700 0.035 0.000 2.359 240 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 240 S C 0.140 174.713 174.600 -0.045 0.000 1.035 240 S CA 1.597 59.819 58.200 0.038 0.000 1.018 240 S CB -0.864 62.451 63.200 0.192 0.000 0.876 240 S HN 0.306 nan 8.310 nan 0.000 0.448 241 P HA -0.023 nan 4.420 nan 0.000 0.215 241 P C 1.267 178.541 177.300 -0.045 0.000 1.153 241 P CA 0.924 64.010 63.100 -0.024 0.000 0.853 241 P CB -0.134 31.563 31.700 -0.005 0.000 0.788 242 I N -1.390 119.157 120.570 -0.038 0.000 2.226 242 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 242 I C 2.285 178.363 176.117 -0.065 0.000 1.100 242 I CA 1.034 62.309 61.300 -0.041 0.000 1.374 242 I CB -0.731 37.252 38.000 -0.029 0.000 1.057 242 I HN -0.070 nan 8.210 nan 0.000 0.413 243 L N 1.169 122.334 121.223 -0.096 0.000 2.012 243 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 243 L C 2.441 179.218 176.870 -0.155 0.000 1.073 243 L CA 1.955 56.713 54.840 -0.136 0.000 0.748 243 L CB -0.585 41.352 42.059 -0.203 0.000 0.891 243 L HN 0.071 nan 8.230 nan 0.000 0.431 244 K N -0.540 119.749 120.400 -0.185 0.000 2.057 244 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 244 K C 1.829 178.381 176.600 -0.079 0.000 1.049 244 K CA 1.521 57.723 56.287 -0.142 0.000 0.931 244 K CB -0.385 32.043 32.500 -0.121 0.000 0.714 244 K HN 0.399 nan 8.250 nan 0.000 0.440 245 D N 1.149 121.511 120.400 -0.063 0.000 2.117 245 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 245 D C 1.972 178.248 176.300 -0.039 0.000 0.987 245 D CA 1.001 54.977 54.000 -0.041 0.000 0.829 245 D CB -0.160 40.621 40.800 -0.032 0.000 0.961 245 D HN 0.126 nan 8.370 nan 0.000 0.460 246 L N 0.137 121.332 121.223 -0.047 0.000 2.056 246 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 246 L C 2.580 179.427 176.870 -0.040 0.000 1.078 246 L CA 0.589 55.404 54.840 -0.041 0.000 0.749 246 L CB -0.362 41.670 42.059 -0.044 0.000 0.901 246 L HN 0.034 nan 8.230 nan 0.000 0.433 247 L N -0.256 120.937 121.223 -0.051 0.000 2.083 247 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 247 L C 2.665 179.518 176.870 -0.028 0.000 1.083 247 L CA 1.283 56.098 54.840 -0.042 0.000 0.752 247 L CB -0.373 41.653 42.059 -0.055 0.000 0.899 247 L HN 0.210 nan 8.230 nan 0.000 0.433 248 K N 0.195 120.578 120.400 -0.028 0.000 2.057 248 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 248 K C 1.894 178.485 176.600 -0.014 0.000 1.049 248 K CA 1.341 57.617 56.287 -0.018 0.000 0.931 248 K CB 0.043 32.532 32.500 -0.018 0.000 0.714 248 K HN 0.322 nan 8.250 nan 0.000 0.440 249 E N 0.132 120.322 120.200 -0.017 0.000 2.333 249 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 249 E C 0.875 177.468 176.600 -0.012 0.000 1.007 249 E CA 0.672 57.063 56.400 -0.014 0.000 0.845 249 E CB 0.179 29.869 29.700 -0.016 0.000 0.766 249 E HN 0.276 nan 8.360 nan 0.000 0.507 250 E N -0.571 119.621 120.200 -0.013 0.000 2.476 250 E HA 0.083 4.432 4.350 -0.001 0.000 0.196 250 E C 0.928 177.525 176.600 -0.006 0.000 1.029 250 E CA 0.332 56.726 56.400 -0.010 0.000 0.896 250 E CB 1.103 30.795 29.700 -0.013 0.000 1.012 250 E HN 0.319 nan 8.360 nan 0.000 0.475 251 G N 1.961 110.758 108.800 -0.006 0.000 2.143 251 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 251 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 251 G C 0.227 175.128 174.900 0.002 0.000 0.991 251 G CA 0.127 45.226 45.100 -0.001 0.000 0.689 251 G HN 0.274 nan 8.290 nan 0.000 0.522 252 I N 1.148 121.717 120.570 -0.001 0.000 2.330 252 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 252 I C -0.261 175.857 176.117 0.001 0.000 1.001 252 I CA -0.688 60.614 61.300 0.003 0.000 1.193 252 I CB 1.221 39.221 38.000 -0.000 0.000 1.345 252 I HN -0.018 nan 8.210 nan 0.000 0.461 253 N N 6.251 124.957 118.700 0.011 0.000 2.609 253 N HA 0.121 4.861 4.740 -0.001 0.000 0.234 253 N C 0.982 176.507 175.510 0.025 0.000 1.001 253 N CA -0.090 52.967 53.050 0.013 0.000 0.926 253 N CB 2.130 40.626 38.487 0.016 0.000 1.130 253 N HN 0.525 nan 8.380 nan 0.000 0.510 254 V N 0.714 120.640 119.914 0.020 0.000 2.719 254 V HA 0.170 4.290 4.120 -0.001 0.000 0.252 254 V C 1.460 177.588 176.094 0.057 0.000 1.065 254 V CA 1.107 63.433 62.300 0.043 0.000 1.086 254 V CB -1.083 30.765 31.823 0.043 0.000 0.700 254 V HN 0.683 nan 8.190 nan 0.000 0.467 255 G N 1.736 110.561 108.800 0.042 0.000 2.622 255 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.307 255 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.307 255 G C 0.974 175.913 174.900 0.064 0.000 1.226 255 G CA 1.935 47.062 45.100 0.045 0.000 0.997 255 G HN 1.445 nan 8.290 nan 0.000 0.551 256 T N -1.614 112.976 114.554 0.060 0.000 3.129 256 T HA 0.337 4.687 4.350 -0.001 0.000 0.251 256 T C 1.804 176.546 174.700 0.070 0.000 1.117 256 T CA 1.548 63.685 62.100 0.063 0.000 1.034 256 T CB 0.297 69.193 68.868 0.046 0.000 0.968 256 T HN 0.444 nan 8.240 nan 0.000 0.526 257 K N 1.123 121.573 120.400 0.084 0.000 2.365 257 K HA 0.056 4.375 4.320 -0.001 0.000 0.199 257 K C 0.896 177.554 176.600 0.097 0.000 1.045 257 K CA 0.241 56.580 56.287 0.088 0.000 0.962 257 K CB -0.349 32.211 32.500 0.099 0.000 0.759 257 K HN 0.670 nan 8.250 nan 0.000 0.469 258 H N 0.757 119.838 119.070 0.018 0.000 2.548 258 H HA 0.222 4.778 4.556 -0.001 0.000 0.331 258 H C -0.744 174.592 175.328 0.012 0.000 1.093 258 H CA -0.028 56.025 56.048 0.008 0.000 1.367 258 H CB 0.719 30.481 29.762 -0.000 0.000 1.455 258 H HN 0.024 nan 8.280 nan 0.000 0.519 259 N N 2.921 121.202 118.700 -0.698 0.000 2.647 259 N HA 0.157 4.896 4.740 -0.001 0.000 0.266 259 N C -1.825 173.280 175.510 -0.676 0.000 1.373 259 N CA -0.586 52.133 53.050 -0.552 0.000 0.807 259 N CB 2.678 41.042 38.487 -0.204 0.000 1.513 259 N HN 0.764 nan 8.380 nan 0.000 0.505 260 D N -0.437 119.770 120.400 -0.323 0.000 2.787 260 D HA 0.361 5.001 4.640 -0.001 0.000 0.246 260 D C 0.734 176.980 176.300 -0.090 0.000 1.150 260 D CA -0.576 53.326 54.000 -0.163 0.000 0.864 260 D CB 1.211 41.993 40.800 -0.030 0.000 1.481 260 D HN 0.463 nan 8.370 nan 0.000 0.509 261 C N 2.489 121.743 119.300 -0.077 0.000 2.411 261 C HA 0.007 4.467 4.460 -0.001 0.000 0.279 261 C C 2.560 177.501 174.990 -0.082 0.000 1.288 261 C CA 1.066 60.039 59.018 -0.076 0.000 1.764 261 C CB -1.081 26.605 27.740 -0.090 0.000 1.974 261 C HN 0.834 nan 8.230 nan 0.000 0.498 262 G N -0.231 108.535 108.800 -0.058 0.000 2.559 262 G HA2 0.086 4.046 3.960 -0.001 0.000 0.216 262 G HA3 0.086 4.046 3.960 -0.001 0.000 0.216 262 G C 0.658 175.546 174.900 -0.021 0.000 1.126 262 G CA 0.441 45.517 45.100 -0.041 0.000 0.778 262 G HN 0.491 nan 8.290 nan 0.000 0.543 278 G N -0.626 108.202 108.800 0.046 0.000 2.143 278 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.248 278 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.248 278 G C 1.259 176.194 174.900 0.057 0.000 0.991 278 G CA 0.578 45.716 45.100 0.063 0.000 0.689 278 G HN 1.746 nan 8.290 nan 0.000 0.522 279 C N -0.014 119.309 119.300 0.039 0.000 2.411 279 C HA 0.313 4.772 4.460 -0.001 0.000 0.279 279 C C 2.759 177.752 174.990 0.004 0.000 1.288 279 C CA 2.511 61.551 59.018 0.036 0.000 1.764 279 C CB -1.202 26.558 27.740 0.035 0.000 1.974 279 C HN 2.440 nan 8.230 nan 0.000 0.498 280 A N -1.191 121.616 122.820 -0.021 0.000 2.925 280 A HA -0.255 4.065 4.320 -0.001 0.000 0.265 280 A C 1.132 178.660 177.584 -0.093 0.000 1.419 280 A CA 1.099 53.104 52.037 -0.052 0.000 0.807 280 A CB -2.638 16.335 19.000 -0.045 0.000 1.043 280 A HN 1.594 nan 8.150 nan 0.000 0.600 281 C N -2.133 117.104 119.300 -0.106 0.000 2.791 281 C HA 0.581 5.041 4.460 -0.001 0.000 0.270 281 C C 2.301 177.186 174.990 -0.175 0.000 1.257 281 C CA 0.765 59.690 59.018 -0.156 0.000 1.699 281 C CB -0.866 26.766 27.740 -0.180 0.000 1.904 281 C HN 0.879 nan 8.230 nan 0.000 0.603 282 S N 1.659 117.263 115.700 -0.159 0.000 2.359 282 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 282 S C 2.282 176.683 174.600 -0.331 0.000 1.035 282 S CA 2.054 60.145 58.200 -0.181 0.000 1.018 282 S CB -0.353 62.777 63.200 -0.117 0.000 0.876 282 S HN 0.895 nan 8.310 nan 0.000 0.448 283 A N 0.922 123.478 122.820 -0.440 0.000 1.872 283 A HA -0.014 4.306 4.320 -0.001 0.000 0.214 283 A C 2.396 179.364 177.584 -1.028 0.000 1.187 283 A CA 1.754 53.221 52.037 -0.950 0.000 0.614 283 A CB -1.126 17.415 19.000 -0.766 0.000 0.826 283 A HN 0.750 nan 8.150 nan 0.000 0.442 284 V N -2.212 117.410 119.914 -0.485 0.000 2.407 284 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 284 V C 2.138 178.202 176.094 -0.050 0.000 1.055 284 V CA 2.156 64.331 62.300 -0.209 0.000 1.049 284 V CB -1.232 30.497 31.823 -0.155 0.000 0.662 284 V HN 0.186 nan 8.190 nan 0.000 0.455 285 V N 1.094 120.934 119.914 -0.122 0.000 2.323 285 V HA -0.196 3.924 4.120 -0.001 0.000 0.244 285 V C 2.825 178.830 176.094 -0.148 0.000 1.041 285 V CA 2.628 64.891 62.300 -0.061 0.000 1.025 285 V CB -1.168 30.613 31.823 -0.071 0.000 0.656 285 V HN 0.639 nan 8.190 nan 0.000 0.451 286 T N 0.630 114.999 114.554 -0.308 0.000 2.684 286 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 286 T C 1.732 176.045 174.700 -0.645 0.000 1.036 286 T CA 1.777 63.623 62.100 -0.423 0.000 1.148 286 T CB -0.355 68.241 68.868 -0.454 0.000 0.863 286 T HN 0.306 nan 8.240 nan 0.000 0.436 287 F N 1.553 121.041 119.950 -0.769 0.000 2.128 287 F HA 0.232 4.758 4.527 -0.001 0.000 0.295 287 F C 2.736 178.343 175.800 -0.322 0.000 1.100 287 F CA 0.068 57.589 58.000 -0.800 0.000 1.260 287 F CB -1.565 37.226 39.000 -0.347 0.000 1.009 287 F HN 0.169 nan 8.300 nan 0.000 0.476 288 A N -1.414 121.421 122.820 0.024 0.000 1.970 288 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 288 A C 1.990 179.534 177.584 -0.068 0.000 1.170 288 A CA 1.899 53.917 52.037 -0.031 0.000 0.645 288 A CB -0.696 18.216 19.000 -0.147 0.000 0.816 288 A HN 0.464 nan 8.150 nan 0.000 0.447 289 H N -0.984 117.974 119.070 -0.186 0.000 2.348 289 H HA 0.204 4.760 4.556 -0.001 0.000 0.306 289 H C 1.738 177.025 175.328 -0.068 0.000 1.034 289 H CA 0.794 56.746 56.048 -0.161 0.000 1.395 289 H CB -0.142 29.508 29.762 -0.187 0.000 1.495 289 H HN 0.150 nan 8.280 nan 0.000 0.616 290 I N 0.760 121.188 120.570 -0.237 0.000 2.208 290 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 290 I C 2.005 178.154 176.117 0.054 0.000 1.097 290 I CA 1.091 62.268 61.300 -0.204 0.000 1.363 290 I CB -1.273 36.651 38.000 -0.126 0.000 1.051 290 I HN 0.208 nan 8.210 nan 0.000 0.413 291 F N 1.604 121.482 119.950 -0.119 0.000 2.171 291 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 291 F C 2.476 178.236 175.800 -0.067 0.000 1.090 291 F CA 0.957 58.897 58.000 -0.100 0.000 1.293 291 F CB -1.060 37.885 39.000 -0.091 0.000 1.013 291 F HN 0.153 nan 8.300 nan 0.000 0.486 292 K N -0.101 120.379 120.400 0.134 0.000 2.057 292 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 292 K C 1.938 178.554 176.600 0.027 0.000 1.049 292 K CA 1.197 57.522 56.287 0.064 0.000 0.931 292 K CB -0.103 32.426 32.500 0.048 0.000 0.714 292 K HN 0.101 nan 8.250 nan 0.000 0.440 293 E N 0.936 121.122 120.200 -0.022 0.000 2.077 293 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 293 E C 2.078 178.679 176.600 0.001 0.000 0.989 293 E CA 1.086 57.462 56.400 -0.040 0.000 0.800 293 E CB -0.224 29.393 29.700 -0.137 0.000 0.746 293 E HN 0.354 nan 8.360 nan 0.000 0.452 294 I N 1.155 121.739 120.570 0.023 0.000 2.179 294 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 294 I C 2.285 178.414 176.117 0.021 0.000 1.088 294 I CA 1.208 62.528 61.300 0.034 0.000 1.357 294 I CB -0.300 37.729 38.000 0.048 0.000 1.051 294 I HN 0.069 nan 8.210 nan 0.000 0.409 295 E N 0.866 121.075 120.200 0.015 0.000 2.153 295 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 295 E C 2.188 178.795 176.600 0.013 0.000 0.988 295 E CA 1.138 57.543 56.400 0.008 0.000 0.811 295 E CB -0.133 29.569 29.700 0.004 0.000 0.746 295 E HN 0.514 nan 8.360 nan 0.000 0.466 296 A N 0.099 122.929 122.820 0.017 0.000 2.167 296 A HA 0.150 4.469 4.320 -0.001 0.000 0.214 296 A C 1.849 179.443 177.584 0.016 0.000 1.151 296 A CA 1.053 53.100 52.037 0.017 0.000 0.735 296 A CB -0.248 18.764 19.000 0.020 0.000 0.802 296 A HN 0.363 nan 8.150 nan 0.000 0.467 297 G N -1.018 107.793 108.800 0.017 0.000 2.175 297 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 297 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 297 G C 1.021 175.932 174.900 0.019 0.000 0.982 297 G CA 0.488 45.599 45.100 0.018 0.000 0.641 297 G HN 0.522 nan 8.290 nan 0.000 0.527 298 R N -0.646 119.864 120.500 0.017 0.000 2.236 298 R HA 0.345 4.685 4.340 -0.001 0.000 0.208 298 R C 0.669 176.979 176.300 0.018 0.000 1.036 298 R CA 0.714 56.824 56.100 0.016 0.000 1.001 298 R CB 0.122 30.430 30.300 0.014 0.000 0.896 298 R HN 0.421 nan 8.270 nan 0.000 0.464 299 L N 0.295 121.531 121.223 0.022 0.000 2.436 299 L HA 0.298 4.638 4.340 -0.001 0.000 0.268 299 L C -0.040 176.858 176.870 0.047 0.000 0.974 299 L CA -0.665 54.196 54.840 0.035 0.000 0.826 299 L CB 2.213 44.293 42.059 0.035 0.000 1.291 299 L HN -0.104 nan 8.230 nan 0.000 0.406 300 N N 1.170 119.900 118.700 0.050 0.000 2.482 300 N HA 0.126 4.865 4.740 -0.001 0.000 0.179 300 N C 0.069 175.616 175.510 0.063 0.000 1.039 300 N CA 0.392 53.470 53.050 0.047 0.000 0.884 300 N CB 0.688 39.190 38.487 0.026 0.000 1.113 300 N HN 0.475 nan 8.380 nan 0.000 0.440 301 R N 0.866 121.411 120.500 0.075 0.000 2.514 301 R HA 0.492 4.832 4.340 -0.001 0.000 0.296 301 R C -1.919 174.516 176.300 0.224 0.000 1.012 301 R CA -0.248 55.916 56.100 0.108 0.000 0.897 301 R CB 1.447 31.731 30.300 -0.027 0.000 1.184 301 R HN -0.261 nan 8.270 nan 0.000 0.440 302 V N 5.476 125.572 119.914 0.303 0.000 2.577 302 V HA 0.372 4.492 4.120 -0.001 0.000 0.303 302 V C -0.839 175.455 176.094 0.334 0.000 1.042 302 V CA -0.946 61.548 62.300 0.323 0.000 0.872 302 V CB 1.701 33.684 31.823 0.266 0.000 0.998 302 V HN 0.647 nan 8.190 nan 0.000 0.423 303 L N 6.669 128.002 121.223 0.183 0.000 2.257 303 L HA 0.668 5.008 4.340 -0.001 0.000 0.290 303 L C -0.476 176.399 176.870 0.008 0.000 1.044 303 L CA 0.264 55.074 54.840 -0.050 0.000 0.810 303 L CB 1.370 43.125 42.059 -0.506 0.000 1.193 303 L HN 0.459 nan 8.230 nan 0.000 0.425 304 V N 6.158 126.130 119.914 0.098 0.000 2.370 304 V HA 0.492 4.611 4.120 -0.001 0.000 0.283 304 V C -0.351 175.774 176.094 0.052 0.000 1.023 304 V CA -0.616 61.765 62.300 0.134 0.000 0.857 304 V CB 1.657 33.682 31.823 0.336 0.000 0.985 304 V HN 0.524 nan 8.190 nan 0.000 0.443 305 V N 4.512 124.433 119.914 0.012 0.000 2.376 305 V HA 0.673 4.793 4.120 -0.001 0.000 0.287 305 V C 0.378 176.475 176.094 0.006 0.000 1.015 305 V CA -0.571 61.722 62.300 -0.011 0.000 0.834 305 V CB 1.645 33.439 31.823 -0.048 0.000 1.001 305 V HN 0.960 nan 8.190 nan 0.000 0.428 306 A N 3.890 126.723 122.820 0.021 0.000 2.289 306 A HA 0.763 5.082 4.320 -0.001 0.000 0.298 306 A C 0.290 177.862 177.584 -0.020 0.000 1.208 306 A CA -0.228 51.816 52.037 0.010 0.000 0.845 306 A CB 0.453 19.475 19.000 0.038 0.000 1.125 306 A HN 0.705 nan 8.150 nan 0.000 0.517 307 T N 1.605 116.144 114.554 -0.026 0.000 2.823 307 T HA 0.682 5.031 4.350 -0.001 0.000 0.279 307 T C 0.231 174.912 174.700 -0.030 0.000 0.998 307 T CA -0.087 61.985 62.100 -0.045 0.000 0.994 307 T CB 1.806 70.654 68.868 -0.033 0.000 0.960 307 T HN 1.017 nan 8.240 nan 0.000 0.448 308 G N 0.711 109.488 108.800 -0.040 0.000 2.542 308 G HA2 0.648 4.607 3.960 -0.001 0.000 0.311 308 G HA3 0.648 4.607 3.960 -0.001 0.000 0.311 308 G C -0.982 173.917 174.900 -0.003 0.000 1.298 308 G CA -0.908 44.185 45.100 -0.012 0.000 0.973 308 G HN 0.941 nan 8.290 nan 0.000 0.487 309 A N 2.096 124.923 122.820 0.012 0.000 2.276 309 A HA 0.624 4.944 4.320 -0.001 0.000 0.300 309 A C 0.148 177.754 177.584 0.037 0.000 1.235 309 A CA -0.482 51.567 52.037 0.021 0.000 0.867 309 A CB 0.242 19.263 19.000 0.035 0.000 1.137 309 A HN 0.650 nan 8.150 nan 0.000 0.527 310 L N 4.549 125.803 121.223 0.051 0.000 2.334 310 L HA 0.379 4.718 4.340 -0.001 0.000 0.286 310 L C -0.659 176.255 176.870 0.075 0.000 1.108 310 L CA -0.276 54.630 54.840 0.110 0.000 0.875 310 L CB -0.524 41.572 42.059 0.062 0.000 1.246 310 L HN 0.742 nan 8.230 nan 0.000 0.439 311 L N 1.516 122.789 121.223 0.084 0.000 2.389 311 L HA 0.984 5.323 4.340 -0.001 0.000 0.249 311 L C -0.279 176.599 176.870 0.014 0.000 1.083 311 L CA -0.724 54.126 54.840 0.016 0.000 0.876 311 L CB 1.798 43.830 42.059 -0.044 0.000 1.489 311 L HN 0.313 nan 8.230 nan 0.000 0.412 312 S N -3.188 112.491 115.700 -0.035 0.000 2.595 312 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 312 S C -2.690 171.878 174.600 -0.052 0.000 1.145 312 S CA -0.792 57.382 58.200 -0.044 0.000 0.825 312 S CB 1.277 64.493 63.200 0.026 0.000 1.107 312 S HN 0.460 nan 8.310 nan 0.000 0.461 313 P HA -0.078 nan 4.420 nan 0.000 0.216 313 P C 1.428 178.730 177.300 0.003 0.000 1.150 313 P CA 1.889 64.979 63.100 -0.018 0.000 0.843 313 P CB -0.337 31.339 31.700 -0.041 0.000 0.787 314 T N -0.329 114.221 114.554 -0.007 0.000 2.699 314 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 314 T C 1.680 176.383 174.700 0.005 0.000 1.036 314 T CA 1.127 63.226 62.100 -0.001 0.000 1.147 314 T CB -0.707 68.157 68.868 -0.007 0.000 0.862 314 T HN -0.044 nan 8.240 nan 0.000 0.446 315 I N 1.286 121.858 120.570 0.003 0.000 2.113 315 I HA -0.114 4.056 4.170 -0.001 0.000 0.238 315 I C 2.403 178.536 176.117 0.026 0.000 1.070 315 I CA 1.130 62.435 61.300 0.008 0.000 1.332 315 I CB -1.256 36.746 38.000 0.004 0.000 1.044 315 I HN 0.207 nan 8.210 nan 0.000 0.402 316 I N 0.391 120.986 120.570 0.043 0.000 2.163 316 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 316 I C 2.606 178.757 176.117 0.058 0.000 1.085 316 I CA 1.376 62.720 61.300 0.073 0.000 1.347 316 I CB -1.548 36.532 38.000 0.133 0.000 1.044 316 I HN 0.309 nan 8.210 nan 0.000 0.408 317 Q N 1.365 121.194 119.800 0.050 0.000 2.096 317 Q HA -0.239 4.101 4.340 -0.001 0.000 0.208 317 Q C 1.939 177.957 176.000 0.031 0.000 0.993 317 Q CA 1.918 57.746 55.803 0.041 0.000 0.862 317 Q CB -0.205 28.554 28.738 0.034 0.000 0.915 317 Q HN 0.568 nan 8.270 nan 0.000 0.416 318 Q N -0.206 119.608 119.800 0.024 0.000 2.280 318 Q HA 0.054 4.394 4.340 -0.001 0.000 0.202 318 Q C -0.563 175.448 176.000 0.018 0.000 0.903 318 Q CA 0.051 55.864 55.803 0.017 0.000 0.948 318 Q CB 0.607 29.351 28.738 0.011 0.000 1.058 318 Q HN 0.195 nan 8.270 nan 0.000 0.493 319 K N 0.471 120.885 120.400 0.024 0.000 3.077 319 K HA -0.197 4.122 4.320 -0.001 0.000 0.264 319 K C -0.771 175.839 176.600 0.018 0.000 1.008 319 K CA 0.874 57.175 56.287 0.024 0.000 0.740 319 K CB -2.051 30.460 32.500 0.019 0.000 1.273 319 K HN 0.506 nan 8.250 nan 0.000 0.477 320 E N 0.872 121.082 120.200 0.016 0.000 2.349 320 E HA 0.204 4.553 4.350 -0.001 0.000 0.262 320 E C 0.506 177.114 176.600 0.012 0.000 1.088 320 E CA -0.193 56.213 56.400 0.010 0.000 0.899 320 E CB 0.735 30.438 29.700 0.004 0.000 1.044 320 E HN 0.371 nan 8.360 nan 0.000 0.420 321 S N 1.095 116.799 115.700 0.007 0.000 2.573 321 S HA 0.123 4.592 4.470 -0.001 0.000 0.277 321 S C 0.229 174.833 174.600 0.008 0.000 1.346 321 S CA -0.374 57.830 58.200 0.007 0.000 1.034 321 S CB 0.266 63.467 63.200 0.001 0.000 0.879 321 S HN 0.362 nan 8.310 nan 0.000 0.528 322 I N 3.326 123.903 120.570 0.012 0.000 2.307 322 I HA 0.312 4.482 4.170 -0.001 0.000 0.289 322 I C -2.124 173.996 176.117 0.005 0.000 1.021 322 I CA -2.480 58.829 61.300 0.015 0.000 1.224 322 I CB 1.319 39.338 38.000 0.031 0.000 1.376 322 I HN 0.490 nan 8.210 nan 0.000 0.470 323 P HA 0.181 nan 4.420 nan 0.000 0.275 323 P C -0.830 176.464 177.300 -0.009 0.000 1.227 323 P CA -0.222 62.871 63.100 -0.012 0.000 0.781 323 P CB 1.144 32.831 31.700 -0.022 0.000 0.906 324 C N 3.158 122.446 119.300 -0.020 0.000 2.889 324 C HA 0.747 5.206 4.460 -0.001 0.000 0.307 324 C C 0.059 175.014 174.990 -0.059 0.000 1.251 324 C CA -0.424 58.577 59.018 -0.028 0.000 1.593 324 C CB 1.639 29.364 27.740 -0.025 0.000 2.104 324 C HN 0.623 nan 8.230 nan 0.000 0.476 325 I N 1.268 121.783 120.570 -0.092 0.000 2.827 325 I HA 0.709 4.878 4.170 -0.001 0.000 0.298 325 I C -1.041 174.916 176.117 -0.267 0.000 1.235 325 I CA -0.138 61.052 61.300 -0.183 0.000 1.021 325 I CB 1.694 39.575 38.000 -0.198 0.000 1.259 325 I HN 0.829 nan 8.210 nan 0.000 0.427 326 A N 5.679 128.292 122.820 -0.345 0.000 2.374 326 A HA 0.763 5.083 4.320 -0.001 0.000 0.305 326 A C -1.610 175.736 177.584 -0.396 0.000 1.053 326 A CA -0.456 51.398 52.037 -0.304 0.000 0.726 326 A CB 0.959 19.870 19.000 -0.148 0.000 1.229 326 A HN 0.739 nan 8.150 nan 0.000 0.431 327 H N 0.860 119.902 119.070 -0.046 0.000 2.524 327 H HA 0.674 5.229 4.556 -0.001 0.000 0.353 327 H C 0.200 175.487 175.328 -0.069 0.000 1.136 327 H CA -0.228 55.776 56.048 -0.072 0.000 1.193 327 H CB 2.157 31.883 29.762 -0.061 0.000 1.558 327 H HN 0.905 nan 8.280 nan 0.000 0.515 328 G N 0.665 109.475 108.800 0.016 0.000 2.481 328 G HA2 0.536 4.495 3.960 -0.001 0.000 0.315 328 G HA3 0.536 4.495 3.960 -0.001 0.000 0.315 328 G C -1.173 173.678 174.900 -0.081 0.000 1.231 328 G CA -0.485 44.574 45.100 -0.067 0.000 0.968 328 G HN 0.413 nan 8.290 nan 0.000 0.482 329 V N 0.865 120.723 119.914 -0.092 0.000 2.760 329 V HA 0.439 4.558 4.120 -0.001 0.000 0.309 329 V C -0.410 175.505 176.094 -0.298 0.000 1.077 329 V CA -0.734 61.449 62.300 -0.196 0.000 0.910 329 V CB 2.081 33.723 31.823 -0.300 0.000 1.008 329 V HN 0.598 nan 8.190 nan 0.000 0.424 330 V N 4.905 124.677 119.914 -0.238 0.000 2.383 330 V HA 0.498 4.617 4.120 -0.001 0.000 0.275 330 V C -0.620 175.342 176.094 -0.220 0.000 1.036 330 V CA -0.250 62.004 62.300 -0.077 0.000 0.889 330 V CB 0.944 32.871 31.823 0.174 0.000 0.985 330 V HN 0.645 nan 8.190 nan 0.000 0.459 331 F N 3.083 123.135 119.950 0.171 0.000 2.443 331 F HA 0.636 5.163 4.527 -0.001 0.000 0.335 331 F C 0.579 176.430 175.800 0.086 0.000 1.104 331 F CA -0.488 57.580 58.000 0.113 0.000 1.013 331 F CB 1.520 40.605 39.000 0.141 0.000 1.136 331 F HN 0.437 nan 8.300 nan 0.000 0.470 332 E N 1.157 121.481 120.200 0.206 0.000 2.367 332 E HA 0.349 4.699 4.350 -0.001 0.000 0.273 332 E C -1.040 175.616 176.600 0.093 0.000 0.903 332 E CA -1.340 55.135 56.400 0.125 0.000 0.764 332 E CB 2.605 32.349 29.700 0.073 0.000 1.252 332 E HN 0.462 nan 8.360 nan 0.000 0.446 333 R N 1.201 121.745 120.500 0.073 0.000 2.489 333 R HA 0.313 4.653 4.340 -0.001 0.000 0.287 333 R C -0.169 176.177 176.300 0.077 0.000 1.053 333 R CA 0.065 56.202 56.100 0.060 0.000 1.036 333 R CB 0.502 30.828 30.300 0.045 0.000 0.966 333 R HN 0.606 nan 8.270 nan 0.000 0.432 334 A N 0.000 122.883 122.820 0.106 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 334 A CA 0.000 52.132 52.037 0.158 0.000 0.836 334 A CB 0.000 19.148 19.000 0.247 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486