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 2duu_1_P DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYXXXXXX XXXXXXXXXX DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 T N 1.479 116.038 114.554 0.008 0.000 2.840 2 T HA 0.665 5.015 4.350 0.000 0.000 0.317 2 T C -1.799 172.900 174.700 -0.002 0.000 1.401 2 T CA -0.653 61.453 62.100 0.010 0.000 1.028 2 T CB 1.556 70.439 68.868 0.025 0.000 1.317 2 T HN 0.510 nan 8.240 nan 0.000 0.495 3 I N 0.441 121.002 120.570 -0.013 0.000 2.603 3 I HA 0.722 4.892 4.170 0.000 0.000 0.300 3 I C -0.222 175.860 176.117 -0.058 0.000 1.017 3 I CA -1.340 59.942 61.300 -0.029 0.000 1.098 3 I CB 1.853 39.836 38.000 -0.029 0.000 1.279 3 I HN 0.516 nan 8.210 nan 0.000 0.437 4 R N 3.832 124.293 120.500 -0.065 0.000 2.267 4 R HA 0.574 4.914 4.340 0.000 0.000 0.319 4 R C -0.877 175.325 176.300 -0.163 0.000 1.067 4 R CA -0.514 55.528 56.100 -0.097 0.000 0.936 4 R CB 1.504 31.767 30.300 -0.061 0.000 1.006 4 R HN 0.498 nan 8.270 nan 0.000 0.452 5 V N 1.927 121.707 119.914 -0.223 0.000 2.667 5 V HA 0.731 4.851 4.120 0.000 0.000 0.308 5 V C -0.173 175.717 176.094 -0.340 0.000 1.048 5 V CA -0.797 61.325 62.300 -0.296 0.000 0.928 5 V CB 1.867 33.497 31.823 -0.322 0.000 1.004 5 V HN 0.897 nan 8.190 nan 0.000 0.444 6 A N 4.474 127.035 122.820 -0.431 0.000 2.374 6 A HA 0.846 5.166 4.320 0.000 0.000 0.305 6 A C -0.991 176.356 177.584 -0.395 0.000 1.053 6 A CA -0.512 51.249 52.037 -0.461 0.000 0.726 6 A CB 1.056 19.513 19.000 -0.905 0.000 1.229 6 A HN 0.726 nan 8.150 nan 0.000 0.431 7 I N 2.333 122.766 120.570 -0.229 0.000 2.307 7 I HA 0.201 4.371 4.170 0.000 0.000 0.289 7 I C -0.077 176.046 176.117 0.011 0.000 1.021 7 I CA -0.534 60.664 61.300 -0.170 0.000 1.224 7 I CB 1.374 39.323 38.000 -0.085 0.000 1.376 7 I HN 0.691 nan 8.210 nan 0.000 0.470 8 N N 5.315 124.027 118.700 0.020 0.000 2.420 8 N HA 0.556 5.296 4.740 0.000 0.000 0.249 8 N C -0.229 175.382 175.510 0.168 0.000 1.033 8 N CA 0.327 53.494 53.050 0.195 0.000 0.944 8 N CB 0.911 39.565 38.487 0.278 0.000 1.113 8 N HN 0.866 nan 8.380 nan 0.000 0.502 9 G N 2.624 111.547 108.800 0.206 0.000 3.355 9 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 9 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 9 G C -0.919 174.149 174.900 0.279 0.000 1.097 9 G CA -0.810 44.409 45.100 0.198 0.000 0.881 9 G HN 0.465 nan 8.290 nan 0.000 0.550 10 F N 3.787 123.778 119.950 0.068 0.000 2.928 10 F HA 0.542 5.069 4.527 0.000 0.000 0.337 10 F C 1.231 177.070 175.800 0.065 0.000 1.259 10 F CA -0.133 57.908 58.000 0.069 0.000 1.267 10 F CB 0.130 39.178 39.000 0.081 0.000 0.986 10 F HN 0.764 nan 8.300 nan 0.000 0.507 11 G N 1.147 109.974 108.800 0.045 0.000 2.514 11 G HA2 0.088 4.048 3.960 0.000 0.000 0.245 11 G HA3 0.088 4.048 3.960 0.000 0.000 0.245 11 G C 1.194 176.034 174.900 -0.100 0.000 1.488 11 G CA -0.143 44.944 45.100 -0.022 0.000 1.063 11 G HN 0.262 nan 8.290 nan 0.000 0.557 12 R N -0.440 120.032 120.500 -0.047 0.000 2.080 12 R HA -0.111 4.229 4.340 0.000 0.000 0.236 12 R C 2.184 178.488 176.300 0.007 0.000 1.137 12 R CA 1.548 57.636 56.100 -0.020 0.000 0.943 12 R CB -1.394 28.927 30.300 0.036 0.000 0.846 12 R HN 0.417 nan 8.270 nan 0.000 0.431 13 I N 1.551 122.150 120.570 0.048 0.000 2.208 13 I HA -0.129 4.041 4.170 0.000 0.000 0.245 13 I C 2.630 178.796 176.117 0.081 0.000 1.097 13 I CA 1.673 63.035 61.300 0.102 0.000 1.363 13 I CB -1.902 36.174 38.000 0.127 0.000 1.051 13 I HN 0.395 nan 8.210 nan 0.000 0.413 14 G N 0.726 109.541 108.800 0.026 0.000 2.459 14 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 14 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 14 G C 1.950 176.830 174.900 -0.034 0.000 1.183 14 G CA 0.500 45.633 45.100 0.055 0.000 0.776 14 G HN 0.301 nan 8.290 nan 0.000 0.552 15 R N 0.043 120.319 120.500 -0.373 0.000 2.081 15 R HA -0.048 4.292 4.340 0.000 0.000 0.235 15 R C 2.500 178.745 176.300 -0.091 0.000 1.131 15 R CA 1.228 57.044 56.100 -0.473 0.000 0.960 15 R CB -0.235 29.743 30.300 -0.536 0.000 0.856 15 R HN 0.262 nan 8.270 nan 0.000 0.436 16 N N 0.382 119.090 118.700 0.014 0.000 2.166 16 N HA -0.187 4.553 4.740 0.000 0.000 0.186 16 N C 1.507 177.024 175.510 0.012 0.000 1.019 16 N CA 1.071 54.174 53.050 0.088 0.000 0.856 16 N CB -0.354 38.199 38.487 0.111 0.000 0.993 16 N HN 0.122 nan 8.380 nan 0.000 0.426 17 F N 1.738 121.649 119.950 -0.064 0.000 2.095 17 F HA -0.124 4.403 4.527 0.000 0.000 0.298 17 F C 2.215 178.040 175.800 0.041 0.000 1.104 17 F CA 1.139 59.103 58.000 -0.060 0.000 1.232 17 F CB -0.307 38.660 39.000 -0.055 0.000 0.987 17 F HN -0.032 nan 8.300 nan 0.000 0.475 18 L N -0.282 121.123 121.223 0.302 0.000 2.017 18 L HA -0.248 4.092 4.340 0.000 0.000 0.208 18 L C 2.715 179.772 176.870 0.312 0.000 1.073 18 L CA 1.584 56.651 54.840 0.378 0.000 0.745 18 L CB -0.509 41.857 42.059 0.512 0.000 0.894 18 L HN 0.084 nan 8.230 nan 0.000 0.432 19 R N -1.116 119.434 120.500 0.084 0.000 2.082 19 R HA -0.210 4.130 4.340 0.000 0.000 0.234 19 R C 2.381 178.768 176.300 0.145 0.000 1.136 19 R CA 2.032 58.106 56.100 -0.043 0.000 0.935 19 R CB -0.864 29.407 30.300 -0.049 0.000 0.842 19 R HN 0.428 nan 8.270 nan 0.000 0.430 20 C N -0.745 118.547 119.300 -0.015 0.000 2.385 20 C HA -0.188 4.272 4.460 0.000 0.000 0.275 20 C C 2.340 177.278 174.990 -0.086 0.000 1.207 20 C CA 0.507 59.425 59.018 -0.167 0.000 1.760 20 C CB -1.140 26.296 27.740 -0.506 0.000 2.051 20 C HN 0.684 nan 8.230 nan 0.000 0.467 21 W N 0.696 121.779 121.300 -0.362 0.000 2.333 21 W HA -0.146 4.514 4.660 0.000 0.000 0.316 21 W C 2.108 178.503 176.519 -0.206 0.000 1.215 21 W CA 1.431 58.536 57.345 -0.400 0.000 1.278 21 W CB -0.987 28.123 29.460 -0.584 0.000 1.154 21 W HN 0.300 nan 8.180 nan 0.000 0.486 22 F N 0.921 120.748 119.950 -0.205 0.000 2.202 22 F HA -0.051 4.476 4.527 0.000 0.000 0.301 22 F C 2.645 178.335 175.800 -0.184 0.000 1.082 22 F CA 1.948 59.745 58.000 -0.339 0.000 1.313 22 F CB -1.270 37.749 39.000 0.032 0.000 1.024 22 F HN 0.019 nan 8.300 nan 0.000 0.495 23 G N -0.190 108.695 108.800 0.142 0.000 2.442 23 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 23 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 23 G C 1.038 175.945 174.900 0.012 0.000 1.141 23 G CA 0.082 45.256 45.100 0.123 0.000 0.763 23 G HN 0.158 nan 8.290 nan 0.000 0.554 24 R N 0.347 120.803 120.500 -0.073 0.000 2.679 24 R HA 0.150 4.490 4.340 0.000 0.000 0.268 24 R C 1.562 177.795 176.300 -0.111 0.000 1.044 24 R CA -0.062 55.985 56.100 -0.089 0.000 1.105 24 R CB 0.507 30.741 30.300 -0.110 0.000 0.989 24 R HN 0.409 nan 8.270 nan 0.000 0.447 25 Q N 1.357 121.116 119.800 -0.068 0.000 1.916 25 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 25 Q C 0.023 175.974 176.000 -0.082 0.000 0.983 25 Q CA 1.449 57.215 55.803 -0.062 0.000 0.846 25 Q CB -0.044 28.674 28.738 -0.034 0.000 0.909 25 Q HN 0.607 nan 8.270 nan 0.000 0.427 26 N N -0.440 118.225 118.700 -0.059 0.000 2.483 26 N HA 0.438 5.178 4.740 0.000 0.000 0.285 26 N C -0.819 174.669 175.510 -0.036 0.000 1.210 26 N CA -0.491 52.530 53.050 -0.047 0.000 0.931 26 N CB 1.816 40.289 38.487 -0.022 0.000 1.220 26 N HN 0.031 nan 8.380 nan 0.000 0.542 27 T N -1.997 112.559 114.554 0.002 0.000 2.830 27 T HA 0.285 4.635 4.350 0.000 0.000 0.322 27 T C -1.568 173.180 174.700 0.081 0.000 1.501 27 T CA -0.656 61.483 62.100 0.066 0.000 1.036 27 T CB 0.899 69.881 68.868 0.190 0.000 1.379 27 T HN 0.447 nan 8.240 nan 0.000 0.493 28 D N 2.111 122.555 120.400 0.073 0.000 2.440 28 D HA 0.289 4.930 4.640 0.000 0.000 0.216 28 D C 0.232 176.561 176.300 0.049 0.000 1.150 28 D CA 0.104 54.133 54.000 0.048 0.000 0.832 28 D CB 0.592 41.403 40.800 0.017 0.000 0.992 28 D HN 0.374 nan 8.370 nan 0.000 0.502 29 L N 0.504 121.788 121.223 0.101 0.000 2.334 29 L HA 0.490 4.830 4.340 0.000 0.000 0.270 29 L C 0.021 176.922 176.870 0.052 0.000 1.018 29 L CA -0.657 54.190 54.840 0.012 0.000 0.811 29 L CB 1.664 43.660 42.059 -0.105 0.000 1.271 29 L HN -0.271 nan 8.230 nan 0.000 0.443 30 E N 1.337 121.454 120.200 -0.137 0.000 2.649 30 E HA 0.242 4.592 4.350 0.000 0.000 0.310 30 E C -1.510 174.905 176.600 -0.309 0.000 1.036 30 E CA -0.436 55.898 56.400 -0.109 0.000 0.772 30 E CB 1.298 31.001 29.700 0.005 0.000 1.513 30 E HN 0.208 nan 8.360 nan 0.000 0.384 31 V N 4.764 124.288 119.914 -0.650 0.000 2.446 31 V HA 0.084 4.204 4.120 0.000 0.000 0.276 31 V C 1.426 177.379 176.094 -0.234 0.000 1.030 31 V CA 0.556 62.556 62.300 -0.501 0.000 1.033 31 V CB 0.695 32.127 31.823 -0.653 0.000 0.993 31 V HN 0.641 nan 8.190 nan 0.000 0.477 32 V N 1.703 121.502 119.914 -0.191 0.000 3.635 32 V HA 0.785 4.905 4.120 0.000 0.000 0.266 32 V C 0.587 176.571 176.094 -0.183 0.000 1.316 32 V CA 0.691 62.900 62.300 -0.153 0.000 1.060 32 V CB 0.209 31.940 31.823 -0.153 0.000 0.820 32 V HN 0.933 nan 8.190 nan 0.000 0.447 33 A N 0.076 122.806 122.820 -0.151 0.000 2.606 33 A HA 0.878 5.198 4.320 0.000 0.000 0.293 33 A C -1.343 176.229 177.584 -0.021 0.000 1.082 33 A CA -0.610 51.379 52.037 -0.080 0.000 0.685 33 A CB 1.728 20.755 19.000 0.045 0.000 1.284 33 A HN 0.321 nan 8.150 nan 0.000 0.408 34 I N 1.073 121.666 120.570 0.039 0.000 2.534 34 I HA 0.277 4.447 4.170 0.000 0.000 0.288 34 I C -0.607 175.596 176.117 0.144 0.000 1.077 34 I CA -0.651 60.659 61.300 0.016 0.000 1.051 34 I CB 2.378 40.244 38.000 -0.223 0.000 1.234 34 I HN 0.701 nan 8.210 nan 0.000 0.425 35 N N 5.772 124.615 118.700 0.238 0.000 2.719 35 N HA 0.142 4.883 4.740 0.000 0.000 0.243 35 N C -0.261 175.350 175.510 0.169 0.000 1.104 35 N CA -0.088 53.117 53.050 0.258 0.000 0.981 35 N CB 0.330 39.028 38.487 0.352 0.000 1.290 35 N HN 0.662 nan 8.380 nan 0.000 0.513 36 N N 0.825 119.586 118.700 0.101 0.000 2.294 36 N HA -0.016 4.724 4.740 0.000 0.000 0.248 36 N C 0.143 175.723 175.510 0.116 0.000 1.300 36 N CA 0.149 53.259 53.050 0.100 0.000 0.925 36 N CB 0.673 39.182 38.487 0.036 0.000 1.188 36 N HN 0.313 nan 8.380 nan 0.000 0.512 37 T N -0.313 114.313 114.554 0.119 0.000 3.084 37 T HA 0.302 4.652 4.350 0.000 0.000 0.270 37 T C -0.781 173.963 174.700 0.074 0.000 1.008 37 T CA -0.195 61.962 62.100 0.094 0.000 0.900 37 T CB -0.026 68.899 68.868 0.095 0.000 1.084 37 T HN 0.414 nan 8.240 nan 0.000 0.538 38 S N 0.647 116.392 115.700 0.074 0.000 2.843 38 S HA 0.422 4.892 4.470 0.000 0.000 0.301 38 S C -1.404 173.222 174.600 0.043 0.000 1.206 38 S CA -0.989 57.244 58.200 0.055 0.000 0.875 38 S CB 1.261 64.498 63.200 0.060 0.000 1.248 38 S HN 0.622 nan 8.310 nan 0.000 0.555 39 D N 0.853 121.268 120.400 0.025 0.000 2.346 39 D HA 0.504 5.144 4.640 0.000 0.000 0.249 39 D C 1.001 177.294 176.300 -0.012 0.000 1.308 39 D CA 0.003 54.010 54.000 0.012 0.000 0.987 39 D CB 0.174 40.973 40.800 -0.002 0.000 1.114 39 D HN 0.508 nan 8.370 nan 0.000 0.529 40 A N -0.690 122.119 122.820 -0.018 0.000 2.067 40 A HA -0.085 4.235 4.320 0.000 0.000 0.217 40 A C 2.086 179.533 177.584 -0.228 0.000 1.156 40 A CA 1.128 53.146 52.037 -0.033 0.000 0.683 40 A CB -0.709 18.347 19.000 0.093 0.000 0.808 40 A HN 0.645 nan 8.150 nan 0.000 0.455 41 R N -1.422 118.783 120.500 -0.492 0.000 2.127 41 R HA 0.002 4.342 4.340 0.000 0.000 0.217 41 R C 1.480 177.585 176.300 -0.324 0.000 1.074 41 R CA 1.618 57.126 56.100 -0.987 0.000 0.991 41 R CB -1.164 28.437 30.300 -1.165 0.000 0.895 41 R HN 0.170 nan 8.270 nan 0.000 0.450 42 T N 1.128 115.603 114.554 -0.130 0.000 2.881 42 T HA -0.017 4.333 4.350 0.000 0.000 0.270 42 T C 1.916 176.716 174.700 0.167 0.000 1.068 42 T CA 1.324 63.451 62.100 0.045 0.000 1.131 42 T CB -0.050 68.849 68.868 0.052 0.000 0.871 42 T HN 0.498 nan 8.240 nan 0.000 0.479 43 A N 1.492 124.386 122.820 0.123 0.000 1.843 43 A HA 0.354 4.674 4.320 0.000 0.000 0.213 43 A C 2.673 180.447 177.584 0.316 0.000 1.202 43 A CA 1.387 53.585 52.037 0.270 0.000 0.607 43 A CB -1.211 17.791 19.000 0.003 0.000 0.847 43 A HN 0.458 nan 8.150 nan 0.000 0.445 44 A N -0.768 122.148 122.820 0.159 0.000 1.940 44 A HA -0.206 4.114 4.320 0.000 0.000 0.219 44 A C 1.995 179.692 177.584 0.189 0.000 1.176 44 A CA 2.353 54.505 52.037 0.192 0.000 0.631 44 A CB -0.894 18.225 19.000 0.199 0.000 0.814 44 A HN 0.787 nan 8.150 nan 0.000 0.446 45 H N 0.090 119.211 119.070 0.086 0.000 2.269 45 H HA -0.028 4.528 4.556 0.000 0.000 0.299 45 H C 1.726 177.147 175.328 0.155 0.000 1.058 45 H CA 2.120 58.250 56.048 0.138 0.000 1.246 45 H CB -0.512 29.329 29.762 0.131 0.000 1.376 45 H HN 0.297 nan 8.280 nan 0.000 0.503 46 L N -0.177 121.122 121.223 0.127 0.000 2.189 46 L HA -0.176 4.164 4.340 0.000 0.000 0.214 46 L C 2.391 179.258 176.870 -0.005 0.000 1.097 46 L CA 0.928 55.791 54.840 0.037 0.000 0.764 46 L CB -0.427 41.703 42.059 0.119 0.000 0.900 46 L HN 0.334 nan 8.230 nan 0.000 0.436 47 L N -0.557 120.719 121.223 0.088 0.000 2.313 47 L HA -0.098 4.242 4.340 0.000 0.000 0.214 47 L C 2.228 179.133 176.870 0.057 0.000 1.119 47 L CA 1.479 56.372 54.840 0.087 0.000 0.809 47 L CB -0.255 41.989 42.059 0.307 0.000 0.933 47 L HN 0.244 nan 8.230 nan 0.000 0.449 48 E N -1.695 118.462 120.200 -0.071 0.000 2.251 48 E HA -0.058 4.292 4.350 0.000 0.000 0.194 48 E C -0.413 175.927 176.600 -0.434 0.000 0.964 48 E CA 0.048 56.295 56.400 -0.256 0.000 0.868 48 E CB 0.147 29.523 29.700 -0.541 0.000 0.828 48 E HN 0.418 nan 8.360 nan 0.000 0.481 49 Y N 1.221 121.471 120.300 -0.083 0.000 2.417 49 Y HA 0.353 4.903 4.550 0.000 0.000 0.336 49 Y C -0.611 175.236 175.900 -0.088 0.000 0.961 49 Y CA -1.211 56.824 58.100 -0.108 0.000 1.215 49 Y CB 1.210 39.538 38.460 -0.220 0.000 1.120 49 Y HN -0.140 nan 8.280 nan 0.000 0.499 50 D N 1.400 121.854 120.400 0.090 0.000 2.408 50 D HA 0.193 4.833 4.640 0.000 0.000 0.243 50 D C 0.251 176.577 176.300 0.042 0.000 1.075 50 D CA -0.105 53.920 54.000 0.042 0.000 0.832 50 D CB 1.819 42.626 40.800 0.012 0.000 1.162 50 D HN 0.486 nan 8.370 nan 0.000 0.515 51 S N 1.396 117.118 115.700 0.037 0.000 2.537 51 S HA -0.058 4.412 4.470 0.000 0.000 0.240 51 S C 1.614 176.224 174.600 0.016 0.000 0.981 51 S CA 0.319 58.535 58.200 0.028 0.000 0.948 51 S CB 0.520 63.738 63.200 0.029 0.000 0.759 51 S HN 0.407 nan 8.310 nan 0.000 0.531 52 V N 0.541 120.463 119.914 0.012 0.000 3.097 52 V HA 0.176 4.296 4.120 0.000 0.000 0.223 52 V C 1.709 177.778 176.094 -0.042 0.000 1.199 52 V CA 0.323 62.622 62.300 -0.003 0.000 1.260 52 V CB -0.510 31.326 31.823 0.023 0.000 1.155 52 V HN 0.321 nan 8.190 nan 0.000 0.509 53 L N 1.006 122.195 121.223 -0.058 0.000 2.456 53 L HA 0.322 4.662 4.340 0.000 0.000 0.224 53 L C 1.222 178.037 176.870 -0.091 0.000 1.148 53 L CA 0.973 55.730 54.840 -0.139 0.000 0.825 53 L CB -1.257 40.700 42.059 -0.169 0.000 0.937 53 L HN 0.608 nan 8.230 nan 0.000 0.450 54 G N 0.693 109.477 108.800 -0.028 0.000 2.795 54 G HA2 -0.279 3.681 3.960 0.000 0.000 0.664 54 G HA3 -0.279 3.681 3.960 0.000 0.000 0.664 54 G C -0.253 174.675 174.900 0.046 0.000 1.381 54 G CA -0.442 44.663 45.100 0.008 0.000 0.853 54 G HN 0.317 nan 8.290 nan 0.000 0.545 55 R N -0.792 119.753 120.500 0.076 0.000 2.583 55 R HA 0.287 4.627 4.340 0.000 0.000 0.274 55 R C -0.089 176.264 176.300 0.088 0.000 0.998 55 R CA -0.175 55.972 56.100 0.078 0.000 1.081 55 R CB -0.004 30.353 30.300 0.094 0.000 0.940 55 R HN 0.686 nan 8.270 nan 0.000 0.413 56 F N 4.597 124.478 119.950 -0.114 0.000 2.411 56 F HA 0.289 4.816 4.527 0.000 0.000 0.355 56 F C -0.742 174.998 175.800 -0.100 0.000 1.117 56 F CA -1.356 56.591 58.000 -0.089 0.000 1.139 56 F CB 0.686 39.644 39.000 -0.070 0.000 1.120 56 F HN 0.492 nan 8.300 nan 0.000 0.493 57 N N 5.435 123.854 118.700 -0.469 0.000 2.415 57 N HA 0.588 5.328 4.740 0.000 0.000 0.250 57 N C -0.637 174.387 175.510 -0.809 0.000 1.127 57 N CA -0.031 52.723 53.050 -0.493 0.000 0.945 57 N CB 0.954 39.282 38.487 -0.266 0.000 1.196 57 N HN 0.753 nan 8.380 nan 0.000 0.499 58 A N 1.107 123.515 122.820 -0.685 0.000 2.540 58 A HA 0.383 4.703 4.320 0.000 0.000 0.291 58 A C -1.490 175.891 177.584 -0.339 0.000 1.083 58 A CA -0.875 50.799 52.037 -0.606 0.000 0.650 58 A CB 0.881 19.330 19.000 -0.918 0.000 1.292 58 A HN 0.415 nan 8.150 nan 0.000 0.435 59 D N 1.748 121.995 120.400 -0.255 0.000 2.896 59 D HA 0.222 4.862 4.640 0.000 0.000 0.240 59 D C -0.198 176.044 176.300 -0.097 0.000 1.193 59 D CA 0.336 54.247 54.000 -0.147 0.000 0.983 59 D CB -0.134 40.597 40.800 -0.115 0.000 1.074 59 D HN 0.430 nan 8.370 nan 0.000 0.496 60 I N 1.994 122.515 120.570 -0.081 0.000 2.577 60 I HA -0.093 4.077 4.170 0.000 0.000 0.299 60 I C 0.458 176.614 176.117 0.065 0.000 1.157 60 I CA 0.335 61.645 61.300 0.016 0.000 1.418 60 I CB -0.492 37.538 38.000 0.050 0.000 1.467 60 I HN -0.030 nan 8.210 nan 0.000 0.624 61 S N 6.003 121.737 115.700 0.058 0.000 2.594 61 S HA 0.449 4.920 4.470 0.000 0.000 0.322 61 S C -0.394 174.249 174.600 0.071 0.000 1.085 61 S CA -0.895 57.326 58.200 0.036 0.000 1.116 61 S CB 0.631 63.819 63.200 -0.022 0.000 0.979 61 S HN 0.480 nan 8.310 nan 0.000 0.465 62 Y N 1.295 121.622 120.300 0.044 0.000 2.344 62 Y HA 0.826 5.376 4.550 0.000 0.000 0.330 62 Y C 0.069 175.990 175.900 0.036 0.000 1.330 62 Y CA -0.640 57.487 58.100 0.046 0.000 1.479 62 Y CB 0.306 38.804 38.460 0.063 0.000 1.428 62 Y HN 0.624 nan 8.280 nan 0.000 0.544 63 D N -1.890 118.632 120.400 0.204 0.000 2.798 63 D HA 0.219 4.860 4.640 0.000 0.000 0.308 63 D C 0.551 176.996 176.300 0.242 0.000 1.187 63 D CA -0.402 53.639 54.000 0.070 0.000 1.033 63 D CB 1.092 41.918 40.800 0.044 0.000 1.445 63 D HN 0.511 nan 8.370 nan 0.000 0.550 64 E N -0.414 119.864 120.200 0.131 0.000 2.160 64 E HA -0.101 4.249 4.350 0.000 0.000 0.195 64 E C 0.122 176.801 176.600 0.133 0.000 0.991 64 E CA 1.356 57.838 56.400 0.136 0.000 0.810 64 E CB -0.510 29.239 29.700 0.082 0.000 0.742 64 E HN 0.542 nan 8.360 nan 0.000 0.466 65 N N -1.473 117.297 118.700 0.116 0.000 2.528 65 N HA 0.048 4.788 4.740 0.000 0.000 0.266 65 N C -1.315 174.240 175.510 0.075 0.000 1.528 65 N CA -0.097 53.011 53.050 0.097 0.000 0.959 65 N CB 0.180 38.722 38.487 0.092 0.000 1.430 65 N HN -0.047 nan 8.380 nan 0.000 0.511 66 S N -0.338 115.415 115.700 0.088 0.000 2.333 66 S HA 0.308 4.778 4.470 0.000 0.000 0.250 66 S C -0.219 174.437 174.600 0.093 0.000 0.959 66 S CA -1.170 57.062 58.200 0.055 0.000 1.037 66 S CB -0.790 62.421 63.200 0.019 0.000 1.215 66 S HN 0.478 nan 8.310 nan 0.000 0.410 67 I N 0.751 121.381 120.570 0.101 0.000 3.138 67 I HA 0.777 4.947 4.170 0.000 0.000 0.288 67 I C -0.384 175.805 176.117 0.120 0.000 1.148 67 I CA -0.241 61.149 61.300 0.150 0.000 1.315 67 I CB 0.945 39.031 38.000 0.143 0.000 1.426 67 I HN 0.522 nan 8.210 nan 0.000 0.615 68 T N 3.150 117.780 114.554 0.127 0.000 2.991 68 T HA 0.509 4.859 4.350 0.000 0.000 0.303 68 T C -0.723 174.027 174.700 0.084 0.000 1.015 68 T CA -0.431 61.734 62.100 0.107 0.000 1.007 68 T CB 1.835 70.741 68.868 0.063 0.000 1.034 68 T HN 0.461 nan 8.240 nan 0.000 0.446 69 V N 4.211 124.176 119.914 0.084 0.000 2.444 69 V HA 0.413 4.533 4.120 0.000 0.000 0.294 69 V C 0.034 176.008 176.094 -0.201 0.000 1.022 69 V CA -1.130 61.099 62.300 -0.118 0.000 0.850 69 V CB 1.386 33.029 31.823 -0.300 0.000 0.992 69 V HN 1.016 nan 8.190 nan 0.000 0.426 70 N N 3.839 122.411 118.700 -0.213 0.000 2.686 70 N HA -0.198 4.542 4.740 0.000 0.000 0.261 70 N C 1.033 176.528 175.510 -0.026 0.000 1.001 70 N CA 1.292 54.251 53.050 -0.151 0.000 0.764 70 N CB -0.671 37.680 38.487 -0.226 0.000 0.898 70 N HN 1.590 nan 8.380 nan 0.000 0.544 71 G N -0.200 108.598 108.800 -0.002 0.000 2.338 71 G HA2 -0.320 3.640 3.960 0.000 0.000 0.296 71 G HA3 -0.320 3.640 3.960 0.000 0.000 0.296 71 G C -0.209 174.747 174.900 0.093 0.000 1.040 71 G CA 0.779 45.900 45.100 0.035 0.000 1.004 71 G HN 0.598 nan 8.290 nan 0.000 0.509 72 K N 0.398 120.883 120.400 0.141 0.000 2.687 72 K HA 0.346 4.666 4.320 0.000 0.000 0.249 72 K C -0.160 176.563 176.600 0.205 0.000 0.994 72 K CA -0.606 55.814 56.287 0.222 0.000 0.913 72 K CB 1.410 34.163 32.500 0.422 0.000 1.202 72 K HN 0.161 nan 8.250 nan 0.000 0.460 73 T N 2.811 117.439 114.554 0.124 0.000 2.913 73 T HA 0.508 4.858 4.350 0.000 0.000 0.287 73 T C 0.035 174.771 174.700 0.060 0.000 1.008 73 T CA -0.397 61.754 62.100 0.084 0.000 1.067 73 T CB 0.703 69.591 68.868 0.033 0.000 0.996 73 T HN 0.380 nan 8.240 nan 0.000 0.513 74 M N 2.113 121.732 119.600 0.031 0.000 2.183 74 M HA 0.311 4.791 4.480 0.000 0.000 0.277 74 M C -0.529 175.724 176.300 -0.077 0.000 0.995 74 M CA -0.754 54.528 55.300 -0.029 0.000 0.969 74 M CB 2.121 34.732 32.600 0.018 0.000 1.659 74 M HN 0.367 nan 8.290 nan 0.000 0.462 75 K N 3.373 123.664 120.400 -0.183 0.000 2.489 75 K HA 0.297 4.617 4.320 0.000 0.000 0.278 75 K C -0.675 175.889 176.600 -0.061 0.000 1.000 75 K CA 0.541 56.709 56.287 -0.198 0.000 1.012 75 K CB 0.748 32.906 32.500 -0.570 0.000 0.903 75 K HN 0.620 nan 8.250 nan 0.000 0.485 76 I N 3.521 124.103 120.570 0.020 0.000 2.382 76 I HA 0.193 4.363 4.170 0.000 0.000 0.286 76 I C -0.576 175.623 176.117 0.137 0.000 1.002 76 I CA -0.883 60.450 61.300 0.054 0.000 1.135 76 I CB 1.648 39.653 38.000 0.008 0.000 1.288 76 I HN 0.309 nan 8.210 nan 0.000 0.448 77 V N 7.328 127.362 119.914 0.201 0.000 2.823 77 V HA 0.619 4.739 4.120 0.000 0.000 0.312 77 V C -0.788 175.383 176.094 0.128 0.000 1.072 77 V CA -0.434 61.985 62.300 0.198 0.000 0.937 77 V CB 1.976 33.977 31.823 0.297 0.000 1.013 77 V HN 0.935 nan 8.190 nan 0.000 0.430 78 C N 3.088 122.434 119.300 0.075 0.000 2.534 78 C HA 0.733 5.193 4.460 0.000 0.000 0.309 78 C C -0.871 174.130 174.990 0.019 0.000 1.072 78 C CA -0.805 58.248 59.018 0.059 0.000 1.441 78 C CB -0.482 27.293 27.740 0.059 0.000 1.906 78 C HN 0.822 nan 8.230 nan 0.000 0.429 79 D N 1.970 122.367 120.400 -0.003 0.000 2.492 79 D HA 0.303 4.943 4.640 0.000 0.000 0.248 79 D C 0.663 176.960 176.300 -0.006 0.000 1.101 79 D CA -0.344 53.630 54.000 -0.044 0.000 0.840 79 D CB 1.849 42.566 40.800 -0.139 0.000 1.209 79 D HN 0.576 nan 8.370 nan 0.000 0.524 80 R N 1.295 121.801 120.500 0.011 0.000 2.339 80 R HA 0.010 4.350 4.340 0.000 0.000 0.199 80 R C 0.441 176.785 176.300 0.073 0.000 1.018 80 R CA 0.381 56.514 56.100 0.054 0.000 1.036 80 R CB 0.012 30.337 30.300 0.042 0.000 0.899 80 R HN 0.300 nan 8.270 nan 0.000 0.473 81 N N 0.027 118.719 118.700 -0.014 0.000 2.461 81 N HA 0.154 4.894 4.740 0.000 0.000 0.284 81 N C -2.302 173.070 175.510 -0.230 0.000 1.049 81 N CA -2.028 50.979 53.050 -0.072 0.000 0.889 81 N CB 1.932 40.369 38.487 -0.084 0.000 1.365 81 N HN -0.312 nan 8.380 nan 0.000 0.499 82 P HA -0.197 nan 4.420 nan 0.000 0.215 82 P C 1.425 178.406 177.300 -0.532 0.000 1.157 82 P CA 0.765 63.476 63.100 -0.648 0.000 0.874 82 P CB 0.278 31.323 31.700 -1.091 0.000 0.790 83 L N -0.590 120.396 121.223 -0.395 0.000 2.089 83 L HA -0.216 4.124 4.340 0.000 0.000 0.213 83 L C 1.631 178.320 176.870 -0.301 0.000 1.079 83 L CA 2.009 56.672 54.840 -0.295 0.000 0.758 83 L CB -2.214 39.721 42.059 -0.207 0.000 0.891 83 L HN 0.167 nan 8.230 nan 0.000 0.433 84 N N -0.774 117.746 118.700 -0.300 0.000 2.512 84 N HA -0.006 4.734 4.740 0.000 0.000 0.183 84 N C 0.452 175.715 175.510 -0.412 0.000 1.073 84 N CA -0.259 52.618 53.050 -0.289 0.000 0.911 84 N CB 0.081 38.437 38.487 -0.218 0.000 0.964 84 N HN 0.254 nan 8.380 nan 0.000 0.447 85 L N 2.247 123.114 121.223 -0.593 0.000 2.456 85 L HA 0.134 4.474 4.340 0.000 0.000 0.272 85 L C -1.602 174.736 176.870 -0.888 0.000 1.189 85 L CA -1.314 52.958 54.840 -0.948 0.000 0.846 85 L CB 0.302 41.407 42.059 -1.590 0.000 1.111 85 L HN -0.088 nan 8.230 nan 0.000 0.475 86 P HA -0.015 nan 4.420 nan 0.000 0.226 86 P C 0.525 177.672 177.300 -0.256 0.000 1.758 86 P CA 0.059 62.737 63.100 -0.704 0.000 0.896 86 P CB -0.147 30.836 31.700 -1.195 0.000 1.784 87 W N 1.861 123.063 121.300 -0.163 0.000 2.378 87 W HA -0.166 4.494 4.660 0.000 0.000 0.313 87 W C 2.426 178.952 176.519 0.011 0.000 1.197 87 W CA 0.653 57.992 57.345 -0.010 0.000 1.304 87 W CB -0.331 29.142 29.460 0.022 0.000 1.148 87 W HN 0.116 nan 8.180 nan 0.000 0.494 88 K N 0.858 121.389 120.400 0.219 0.000 2.097 88 K HA -0.169 4.151 4.320 0.000 0.000 0.206 88 K C 1.513 178.181 176.600 0.114 0.000 1.049 88 K CA 1.834 58.201 56.287 0.133 0.000 0.933 88 K CB -0.648 31.893 32.500 0.069 0.000 0.717 88 K HN 0.103 nan 8.250 nan 0.000 0.442 89 E N 0.088 120.314 120.200 0.043 0.000 2.058 89 E HA -0.157 4.193 4.350 0.000 0.000 0.194 89 E C 1.151 177.890 176.600 0.233 0.000 0.997 89 E CA 1.393 57.806 56.400 0.022 0.000 0.801 89 E CB -0.033 29.539 29.700 -0.213 0.000 0.746 89 E HN 0.473 nan 8.360 nan 0.000 0.450 90 W N 0.804 122.186 121.300 0.137 0.000 3.353 90 W HA 0.128 4.788 4.660 0.000 0.000 0.304 90 W C 0.037 176.602 176.519 0.076 0.000 1.273 90 W CA 0.098 57.515 57.345 0.119 0.000 1.773 90 W CB -0.468 29.100 29.460 0.180 0.000 1.095 90 W HN 0.048 nan 8.180 nan 0.000 0.676 91 D N 0.906 121.468 120.400 0.269 0.000 2.737 91 D HA -0.202 4.438 4.640 0.000 0.000 0.238 91 D C -0.417 175.945 176.300 0.103 0.000 1.157 91 D CA 0.478 54.569 54.000 0.151 0.000 0.694 91 D CB -0.953 39.914 40.800 0.112 0.000 1.021 91 D HN -0.125 nan 8.370 nan 0.000 0.420 92 I N 1.940 122.570 120.570 0.100 0.000 2.312 92 I HA 0.123 4.293 4.170 0.000 0.000 0.291 92 I C 1.494 177.560 176.117 -0.085 0.000 1.031 92 I CA -0.286 60.976 61.300 -0.064 0.000 1.293 92 I CB 1.214 39.043 38.000 -0.285 0.000 1.403 92 I HN 0.047 nan 8.210 nan 0.000 0.484 93 D N 4.648 124.993 120.400 -0.092 0.000 2.107 93 D HA 0.001 4.641 4.640 0.000 0.000 0.204 93 D C 0.508 176.749 176.300 -0.100 0.000 0.978 93 D CA 1.244 55.209 54.000 -0.058 0.000 0.852 93 D CB 0.304 41.084 40.800 -0.033 0.000 1.008 93 D HN 0.287 nan 8.370 nan 0.000 0.458 94 L N 0.766 121.893 121.223 -0.160 0.000 2.341 94 L HA 0.482 4.822 4.340 0.000 0.000 0.278 94 L C -1.173 175.505 176.870 -0.319 0.000 1.005 94 L CA -0.903 53.822 54.840 -0.193 0.000 0.818 94 L CB 2.084 44.053 42.059 -0.151 0.000 1.259 94 L HN -0.190 nan 8.230 nan 0.000 0.418 95 V N 6.710 126.416 119.914 -0.348 0.000 2.409 95 V HA 0.499 4.619 4.120 0.000 0.000 0.291 95 V C -0.404 175.452 176.094 -0.396 0.000 1.020 95 V CA -0.644 61.377 62.300 -0.463 0.000 0.848 95 V CB 1.538 33.021 31.823 -0.567 0.000 0.990 95 V HN 0.640 nan 8.190 nan 0.000 0.430 96 I N 5.692 126.002 120.570 -0.434 0.000 2.311 96 I HA 0.258 4.429 4.170 0.000 0.000 0.297 96 I C 0.488 176.423 176.117 -0.302 0.000 1.131 96 I CA 0.132 61.168 61.300 -0.441 0.000 1.289 96 I CB 0.453 37.996 38.000 -0.761 0.000 1.446 96 I HN 0.750 nan 8.210 nan 0.000 0.524 97 E N 5.642 125.708 120.200 -0.223 0.000 2.003 97 E HA 0.136 4.486 4.350 0.000 0.000 0.279 97 E C 0.129 176.715 176.600 -0.024 0.000 1.132 97 E CA -0.142 56.194 56.400 -0.106 0.000 0.888 97 E CB 0.394 30.061 29.700 -0.055 0.000 1.056 97 E HN 0.497 nan 8.360 nan 0.000 0.399 98 S N 1.856 117.560 115.700 0.007 0.000 2.617 98 S HA 0.122 4.592 4.470 0.000 0.000 0.237 98 S C 0.537 175.169 174.600 0.053 0.000 1.142 98 S CA -0.047 58.172 58.200 0.030 0.000 1.167 98 S CB -0.045 63.162 63.200 0.012 0.000 1.068 98 S HN 0.435 nan 8.310 nan 0.000 0.470 99 T N -3.513 111.079 114.554 0.063 0.000 3.003 99 T HA 0.482 4.832 4.350 0.000 0.000 0.261 99 T C 1.694 176.378 174.700 -0.027 0.000 1.003 99 T CA 0.650 62.771 62.100 0.034 0.000 0.917 99 T CB -0.123 68.782 68.868 0.061 0.000 1.084 99 T HN 1.363 nan 8.240 nan 0.000 0.522 100 G N 0.857 109.649 108.800 -0.013 0.000 2.196 100 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 100 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 100 G C 0.933 175.773 174.900 -0.099 0.000 0.975 100 G CA 0.715 45.791 45.100 -0.039 0.000 0.648 100 G HN 0.920 nan 8.290 nan 0.000 0.538 101 V N -0.784 119.004 119.914 -0.209 0.000 2.825 101 V HA 0.522 4.642 4.120 0.000 0.000 0.246 101 V C 0.811 176.621 176.094 -0.473 0.000 1.068 101 V CA 1.073 63.123 62.300 -0.416 0.000 1.088 101 V CB -0.073 31.350 31.823 -0.666 0.000 0.733 101 V HN 0.324 nan 8.190 nan 0.000 0.468 102 F N 1.012 121.000 119.950 0.063 0.000 2.310 102 F HA 0.403 4.930 4.527 0.000 0.000 0.365 102 F C 0.729 176.567 175.800 0.064 0.000 1.080 102 F CA -0.290 57.754 58.000 0.073 0.000 1.187 102 F CB 1.223 40.297 39.000 0.123 0.000 1.465 102 F HN 0.037 nan 8.300 nan 0.000 0.496 103 V N -1.537 118.474 119.914 0.161 0.000 3.427 103 V HA 0.194 4.314 4.120 0.000 0.000 0.305 103 V C 0.593 176.744 176.094 0.094 0.000 1.412 103 V CA -0.029 62.336 62.300 0.108 0.000 1.086 103 V CB -0.555 31.301 31.823 0.054 0.000 0.964 103 V HN 0.512 nan 8.190 nan 0.000 0.439 104 T N -2.761 111.864 114.554 0.117 0.000 2.934 104 T HA 0.777 5.127 4.350 0.000 0.000 0.283 104 T C 1.389 176.149 174.700 0.100 0.000 1.005 104 T CA 0.191 62.346 62.100 0.092 0.000 1.041 104 T CB 1.959 70.880 68.868 0.089 0.000 1.042 104 T HN 0.454 nan 8.240 nan 0.000 0.505 105 A N 1.177 124.046 122.820 0.083 0.000 1.883 105 A HA -0.104 4.217 4.320 0.000 0.000 0.217 105 A C 2.288 179.920 177.584 0.081 0.000 1.186 105 A CA 1.356 53.446 52.037 0.088 0.000 0.624 105 A CB -0.845 18.210 19.000 0.091 0.000 0.822 105 A HN 0.924 nan 8.150 nan 0.000 0.444 106 E N -0.568 119.675 120.200 0.070 0.000 2.013 106 E HA -0.190 4.160 4.350 0.000 0.000 0.202 106 E C 2.280 178.910 176.600 0.051 0.000 1.018 106 E CA 1.420 57.853 56.400 0.054 0.000 0.834 106 E CB -0.995 28.735 29.700 0.050 0.000 0.770 106 E HN 0.550 nan 8.360 nan 0.000 0.459 107 G N 1.341 110.195 108.800 0.091 0.000 2.491 107 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 107 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 107 G C 1.761 176.671 174.900 0.017 0.000 1.180 107 G CA 1.809 46.970 45.100 0.101 0.000 0.774 107 G HN 0.399 nan 8.290 nan 0.000 0.562 108 A N 0.408 123.312 122.820 0.139 0.000 2.024 108 A HA 0.003 4.323 4.320 0.000 0.000 0.220 108 A C 2.626 180.291 177.584 0.134 0.000 1.164 108 A CA 2.194 54.338 52.037 0.178 0.000 0.643 108 A CB -0.504 18.591 19.000 0.158 0.000 0.806 108 A HN 0.317 nan 8.150 nan 0.000 0.451 109 S N -0.500 115.238 115.700 0.064 0.000 2.447 109 S HA -0.101 4.369 4.470 0.000 0.000 0.233 109 S C 1.738 176.338 174.600 0.000 0.000 1.006 109 S CA 1.252 59.480 58.200 0.048 0.000 0.957 109 S CB -0.186 63.034 63.200 0.032 0.000 0.773 109 S HN 0.674 nan 8.310 nan 0.000 0.507 110 K N 0.505 120.839 120.400 -0.110 0.000 2.218 110 K HA -0.127 4.193 4.320 0.000 0.000 0.205 110 K C 1.621 178.096 176.600 -0.208 0.000 1.046 110 K CA 1.117 57.267 56.287 -0.229 0.000 0.933 110 K CB -0.232 31.999 32.500 -0.448 0.000 0.728 110 K HN 0.491 nan 8.250 nan 0.000 0.454 111 H N 0.085 119.135 119.070 -0.032 0.000 2.495 111 H HA 0.021 4.577 4.556 0.000 0.000 0.287 111 H C 2.013 177.475 175.328 0.223 0.000 1.033 111 H CA 0.972 57.129 56.048 0.182 0.000 1.307 111 H CB 0.144 30.048 29.762 0.236 0.000 1.401 111 H HN 0.196 nan 8.280 nan 0.000 0.555 112 I N 0.569 121.255 120.570 0.193 0.000 2.339 112 I HA -0.206 3.964 4.170 0.000 0.000 0.245 112 I C 2.434 178.600 176.117 0.081 0.000 1.096 112 I CA 0.686 62.064 61.300 0.130 0.000 1.408 112 I CB -0.174 37.875 38.000 0.082 0.000 1.092 112 I HN 0.126 nan 8.210 nan 0.000 0.423 113 Q N 1.021 120.836 119.800 0.025 0.000 2.135 113 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 113 Q C 2.335 178.322 176.000 -0.021 0.000 0.981 113 Q CA 1.772 57.568 55.803 -0.012 0.000 0.856 113 Q CB -0.411 28.297 28.738 -0.052 0.000 0.902 113 Q HN 0.568 nan 8.270 nan 0.000 0.425 114 A N 0.056 122.855 122.820 -0.034 0.000 2.178 114 A HA 0.084 4.404 4.320 0.000 0.000 0.218 114 A C 1.629 179.241 177.584 0.046 0.000 1.157 114 A CA 1.328 53.314 52.037 -0.085 0.000 0.689 114 A CB -0.314 18.536 19.000 -0.251 0.000 0.787 114 A HN 0.554 nan 8.150 nan 0.000 0.465 115 G N -3.178 105.701 108.800 0.132 0.000 2.227 115 G HA2 0.238 4.198 3.960 0.000 0.000 0.168 115 G HA3 0.238 4.198 3.960 0.000 0.000 0.168 115 G C 0.274 175.296 174.900 0.203 0.000 1.006 115 G CA 0.040 45.236 45.100 0.159 0.000 0.684 115 G HN 1.438 nan 8.290 nan 0.000 0.489 116 A N 0.336 123.311 122.820 0.259 0.000 2.327 116 A HA 0.786 5.106 4.320 0.000 0.000 0.283 116 A C 1.159 178.789 177.584 0.077 0.000 1.127 116 A CA 0.596 52.705 52.037 0.120 0.000 0.810 116 A CB 0.702 19.721 19.000 0.032 0.000 1.066 116 A HN 0.248 nan 8.150 nan 0.000 0.492 117 K N 0.747 121.168 120.400 0.034 0.000 1.995 117 K HA 0.007 4.327 4.320 0.000 0.000 0.207 117 K C 0.673 177.287 176.600 0.024 0.000 1.041 117 K CA 1.113 57.425 56.287 0.042 0.000 0.942 117 K CB 0.009 32.544 32.500 0.058 0.000 0.731 117 K HN 0.630 nan 8.250 nan 0.000 0.439 118 K N 1.081 121.477 120.400 -0.007 0.000 2.259 118 K HA 0.317 4.637 4.320 0.000 0.000 0.252 118 K C -1.504 175.062 176.600 -0.057 0.000 0.936 118 K CA -0.480 55.792 56.287 -0.025 0.000 0.810 118 K CB 2.051 34.528 32.500 -0.038 0.000 1.143 118 K HN -0.197 nan 8.250 nan 0.000 0.427 119 V N 4.657 124.549 119.914 -0.036 0.000 2.459 119 V HA 0.341 4.461 4.120 0.000 0.000 0.295 119 V C -0.970 175.086 176.094 -0.063 0.000 1.029 119 V CA -0.967 61.289 62.300 -0.074 0.000 0.874 119 V CB 1.411 33.222 31.823 -0.019 0.000 0.985 119 V HN 0.587 nan 8.190 nan 0.000 0.438 120 L N 7.273 128.427 121.223 -0.115 0.000 2.313 120 L HA 0.578 4.918 4.340 0.000 0.000 0.273 120 L C -0.269 176.553 176.870 -0.081 0.000 1.028 120 L CA -0.064 54.719 54.840 -0.094 0.000 0.871 120 L CB 0.620 42.597 42.059 -0.136 0.000 1.242 120 L HN 0.525 nan 8.230 nan 0.000 0.434 121 I N 4.197 124.755 120.570 -0.020 0.000 2.517 121 I HA 0.064 4.234 4.170 0.000 0.000 0.285 121 I C 0.835 176.979 176.117 0.045 0.000 1.106 121 I CA 0.123 61.433 61.300 0.016 0.000 1.402 121 I CB 0.808 38.836 38.000 0.047 0.000 1.399 121 I HN 0.706 nan 8.210 nan 0.000 0.535 122 T N 3.210 117.803 114.554 0.066 0.000 3.419 122 T HA 0.649 4.999 4.350 0.000 0.000 0.228 122 T C -0.021 174.818 174.700 0.232 0.000 0.939 122 T CA -0.474 61.739 62.100 0.189 0.000 0.992 122 T CB -0.265 68.713 68.868 0.183 0.000 1.186 122 T HN 0.740 nan 8.240 nan 0.000 0.612 123 A N 1.223 124.140 122.820 0.162 0.000 2.544 123 A HA 0.724 5.044 4.320 0.000 0.000 0.291 123 A C -3.264 174.356 177.584 0.060 0.000 1.055 123 A CA -1.677 50.405 52.037 0.075 0.000 0.651 123 A CB 0.393 19.412 19.000 0.031 0.000 1.296 123 A HN 0.242 nan 8.150 nan 0.000 0.431 124 P HA 0.339 nan 4.420 nan 0.000 0.268 124 P C 0.392 177.701 177.300 0.016 0.000 1.204 124 P CA 0.604 63.713 63.100 0.015 0.000 0.768 124 P CB 0.708 32.407 31.700 -0.002 0.000 0.842 125 G N 2.679 111.483 108.800 0.007 0.000 2.467 125 G HA2 0.265 4.225 3.960 0.000 0.000 0.257 125 G HA3 0.265 4.225 3.960 0.000 0.000 0.257 125 G C -0.529 174.377 174.900 0.010 0.000 1.227 125 G CA -0.156 44.950 45.100 0.010 0.000 0.835 125 G HN 0.245 nan 8.290 nan 0.000 0.556 126 K N 0.968 121.382 120.400 0.023 0.000 2.265 126 K HA 0.571 4.891 4.320 0.000 0.000 0.267 126 K C 0.109 176.725 176.600 0.027 0.000 0.994 126 K CA 0.255 56.555 56.287 0.022 0.000 0.860 126 K CB 0.739 33.254 32.500 0.025 0.000 1.099 126 K HN 1.523 nan 8.250 nan 0.000 0.448 127 A N 3.395 126.227 122.820 0.020 0.000 2.431 127 A HA -0.159 4.161 4.320 0.000 0.000 0.685 127 A C -0.202 177.401 177.584 0.032 0.000 0.140 127 A CA 0.559 52.611 52.037 0.025 0.000 0.038 127 A CB -1.202 17.816 19.000 0.030 0.000 3.966 127 A HN 0.796 nan 8.150 nan 0.000 0.547 128 E N 0.253 120.472 120.200 0.032 0.000 2.570 128 E HA 0.234 4.584 4.350 0.000 0.000 0.274 128 E C 1.494 178.141 176.600 0.079 0.000 1.073 128 E CA 1.800 58.230 56.400 0.050 0.000 1.005 128 E CB 0.116 29.848 29.700 0.053 0.000 1.008 128 E HN 2.347 nan 8.360 nan 0.000 0.460 129 G N -0.122 108.759 108.800 0.134 0.000 2.255 129 G HA2 -0.207 3.753 3.960 0.000 0.000 0.196 129 G HA3 -0.207 3.753 3.960 0.000 0.000 0.196 129 G C -0.159 174.891 174.900 0.250 0.000 0.998 129 G CA -0.069 45.143 45.100 0.187 0.000 0.656 129 G HN 0.393 nan 8.290 nan 0.000 0.490 130 V N 1.191 121.164 119.914 0.099 0.000 2.483 130 V HA 0.755 4.875 4.120 0.000 0.000 0.295 130 V C 0.907 176.712 176.094 -0.481 0.000 1.035 130 V CA -0.063 62.204 62.300 -0.055 0.000 0.896 130 V CB 1.715 33.512 31.823 -0.043 0.000 0.986 130 V HN 0.768 nan 8.190 nan 0.000 0.447 131 G N 2.090 110.325 108.800 -0.940 0.000 2.404 131 G HA2 0.465 4.425 3.960 0.000 0.000 0.316 131 G HA3 0.465 4.425 3.960 0.000 0.000 0.316 131 G C -0.055 174.472 174.900 -0.622 0.000 1.074 131 G CA -0.184 43.953 45.100 -1.605 0.000 0.989 131 G HN 0.614 nan 8.290 nan 0.000 0.430 132 T N 2.379 116.571 114.554 -0.602 0.000 2.817 132 T HA 0.449 4.799 4.350 0.000 0.000 0.293 132 T C -0.887 173.522 174.700 -0.484 0.000 0.964 132 T CA 0.437 62.343 62.100 -0.323 0.000 1.085 132 T CB 0.449 69.192 68.868 -0.208 0.000 0.921 132 T HN 0.394 nan 8.240 nan 0.000 0.502 133 Y N 0.720 120.980 120.300 -0.068 0.000 2.512 133 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 133 Y C -0.386 175.493 175.900 -0.035 0.000 0.990 133 Y CA -1.259 56.823 58.100 -0.030 0.000 1.033 133 Y CB 1.793 40.250 38.460 -0.005 0.000 1.259 133 Y HN 0.270 nan 8.280 nan 0.000 0.461 134 V N 4.618 124.605 119.914 0.121 0.000 2.419 134 V HA 0.264 4.384 4.120 0.000 0.000 0.287 134 V C -0.332 175.789 176.094 0.045 0.000 1.017 134 V CA -0.901 61.433 62.300 0.056 0.000 0.844 134 V CB 1.044 32.884 31.823 0.029 0.000 1.011 134 V HN 0.581 nan 8.190 nan 0.000 0.429 135 I N 4.237 124.815 120.570 0.012 0.000 2.906 135 I HA 0.082 4.252 4.170 0.000 0.000 0.302 135 I C 1.569 177.690 176.117 0.007 0.000 1.220 135 I CA 1.966 63.263 61.300 -0.005 0.000 1.441 135 I CB -0.405 37.568 38.000 -0.044 0.000 1.336 135 I HN 0.993 nan 8.210 nan 0.000 0.565 136 G N 4.377 113.186 108.800 0.015 0.000 2.195 136 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 136 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 136 G C 0.616 175.531 174.900 0.025 0.000 0.984 136 G CA 0.298 45.409 45.100 0.017 0.000 0.633 136 G HN 0.470 nan 8.290 nan 0.000 0.525 137 V N 0.333 120.266 119.914 0.032 0.000 3.090 137 V HA 0.262 4.383 4.120 0.000 0.000 0.237 137 V C 1.352 177.472 176.094 0.043 0.000 1.209 137 V CA 1.620 63.939 62.300 0.031 0.000 1.209 137 V CB 0.488 32.323 31.823 0.020 0.000 0.971 137 V HN 0.740 nan 8.190 nan 0.000 0.477 138 N N -0.148 118.593 118.700 0.068 0.000 2.261 138 N HA -0.051 4.689 4.740 0.000 0.000 0.241 138 N C 0.543 176.169 175.510 0.192 0.000 1.374 138 N CA 0.609 53.716 53.050 0.095 0.000 0.802 138 N CB -0.342 38.173 38.487 0.048 0.000 1.339 138 N HN 0.517 nan 8.380 nan 0.000 0.498 139 D N -0.419 120.082 120.400 0.169 0.000 2.371 139 D HA -0.059 4.581 4.640 0.000 0.000 0.221 139 D C 1.056 177.464 176.300 0.180 0.000 0.986 139 D CA 0.277 54.389 54.000 0.187 0.000 0.899 139 D CB 0.260 41.094 40.800 0.057 0.000 0.902 139 D HN 0.215 nan 8.370 nan 0.000 0.530 140 S N 0.586 116.376 115.700 0.150 0.000 2.436 140 S HA -0.110 4.360 4.470 0.000 0.000 0.228 140 S C 1.425 176.121 174.600 0.159 0.000 1.014 140 S CA 0.392 58.668 58.200 0.126 0.000 0.950 140 S CB -0.191 63.060 63.200 0.085 0.000 0.784 140 S HN 0.269 nan 8.310 nan 0.000 0.504 141 E N 0.004 120.326 120.200 0.202 0.000 2.445 141 E HA 0.057 4.407 4.350 0.000 0.000 0.189 141 E C -0.568 176.211 176.600 0.297 0.000 1.069 141 E CA -0.335 56.184 56.400 0.199 0.000 0.871 141 E CB 0.003 29.801 29.700 0.163 0.000 0.991 141 E HN 0.661 nan 8.360 nan 0.000 0.481 142 Y N 2.334 122.768 120.300 0.223 0.000 2.496 142 Y HA 0.061 4.611 4.550 0.000 0.000 0.334 142 Y C -0.215 175.752 175.900 0.112 0.000 1.080 142 Y CA -0.082 58.122 58.100 0.174 0.000 1.355 142 Y CB 0.310 38.704 38.460 -0.110 0.000 1.193 142 Y HN -0.206 nan 8.280 nan 0.000 0.523 143 R N 5.443 125.610 120.500 -0.554 0.000 2.513 143 R HA 0.096 4.436 4.340 0.000 0.000 0.301 143 R C 0.963 176.882 176.300 -0.635 0.000 0.968 143 R CA -0.784 55.074 56.100 -0.403 0.000 0.872 143 R CB 0.951 31.167 30.300 -0.140 0.000 1.177 143 R HN 0.846 nan 8.270 nan 0.000 0.444 144 H N 3.658 122.428 119.070 -0.500 0.000 2.426 144 H HA -0.149 4.407 4.556 0.000 0.000 0.298 144 H C 0.944 176.180 175.328 -0.154 0.000 1.107 144 H CA 2.185 58.067 56.048 -0.278 0.000 1.298 144 H CB 0.686 30.421 29.762 -0.044 0.000 1.377 144 H HN 0.622 nan 8.280 nan 0.000 0.519 145 E N 0.200 120.379 120.200 -0.034 0.000 2.478 145 E HA -0.056 4.294 4.350 0.000 0.000 0.194 145 E C 1.136 177.645 176.600 -0.152 0.000 1.045 145 E CA 0.413 56.785 56.400 -0.047 0.000 0.868 145 E CB -0.178 29.532 29.700 0.015 0.000 0.885 145 E HN 0.422 nan 8.360 nan 0.000 0.505 146 D N 0.520 120.804 120.400 -0.194 0.000 2.078 146 D HA -0.027 4.613 4.640 0.000 0.000 0.193 146 D C -0.188 175.755 176.300 -0.595 0.000 0.990 146 D CA 1.243 55.027 54.000 -0.360 0.000 0.827 146 D CB -0.003 40.708 40.800 -0.148 0.000 0.975 146 D HN 0.145 nan 8.370 nan 0.000 0.451 147 F N -2.007 117.916 119.950 -0.044 0.000 2.576 147 F HA 0.595 5.122 4.527 0.000 0.000 0.313 147 F C 0.723 176.496 175.800 -0.045 0.000 1.078 147 F CA -1.085 56.911 58.000 -0.007 0.000 0.921 147 F CB 1.896 40.940 39.000 0.074 0.000 1.232 147 F HN -0.209 nan 8.300 nan 0.000 0.459 148 A N 0.903 123.820 122.820 0.162 0.000 2.095 148 A HA 0.393 4.713 4.320 0.000 0.000 0.212 148 A C 0.116 177.757 177.584 0.094 0.000 1.162 148 A CA 0.461 52.541 52.037 0.071 0.000 0.753 148 A CB 0.057 19.087 19.000 0.049 0.000 0.840 148 A HN 0.412 nan 8.150 nan 0.000 0.468 149 V N 2.697 122.703 119.914 0.152 0.000 2.325 149 V HA 0.367 4.487 4.120 0.000 0.000 0.280 149 V C -0.347 175.803 176.094 0.093 0.000 1.016 149 V CA -0.486 61.879 62.300 0.107 0.000 0.818 149 V CB 0.687 32.572 31.823 0.103 0.000 1.019 149 V HN 0.457 nan 8.190 nan 0.000 0.434 150 I N 1.444 122.057 120.570 0.072 0.000 2.607 150 I HA 0.875 5.045 4.170 0.000 0.000 0.305 150 I C -0.019 176.124 176.117 0.043 0.000 0.995 150 I CA -0.097 61.248 61.300 0.074 0.000 1.148 150 I CB 2.113 40.198 38.000 0.142 0.000 1.323 150 I HN 0.476 nan 8.210 nan 0.000 0.461 151 S N 2.669 118.400 115.700 0.051 0.000 2.689 151 S HA 0.411 4.881 4.470 0.000 0.000 0.306 151 S C -0.068 174.579 174.600 0.080 0.000 1.104 151 S CA -0.787 57.440 58.200 0.044 0.000 0.973 151 S CB 1.566 64.771 63.200 0.008 0.000 1.121 151 S HN 0.902 nan 8.310 nan 0.000 0.523 152 N N 0.528 119.278 118.700 0.084 0.000 2.241 152 N HA 0.441 5.181 4.740 0.000 0.000 0.238 152 N C 0.074 175.691 175.510 0.178 0.000 1.244 152 N CA 0.397 53.493 53.050 0.077 0.000 0.880 152 N CB 0.417 38.871 38.487 -0.055 0.000 1.179 152 N HN 0.916 nan 8.380 nan 0.000 0.513 153 A N 0.252 123.155 122.820 0.139 0.000 6.366 153 A HA -0.218 4.102 4.320 0.000 0.000 0.248 153 A C 0.187 177.865 177.584 0.156 0.000 2.181 153 A CA 0.584 52.687 52.037 0.110 0.000 0.702 153 A CB -1.794 17.252 19.000 0.075 0.000 1.003 153 A HN 0.528 nan 8.150 nan 0.000 0.367 154 S N -1.425 114.291 115.700 0.027 0.000 2.713 154 S HA 0.494 4.964 4.470 0.000 0.000 0.283 154 S C 1.426 175.902 174.600 -0.207 0.000 1.161 154 S CA 0.039 58.143 58.200 -0.160 0.000 0.999 154 S CB 0.922 64.045 63.200 -0.127 0.000 1.039 154 S HN 2.323 nan 8.310 nan 0.000 0.548 155 C N -0.527 118.475 119.300 -0.497 0.000 2.432 155 C HA 0.024 4.484 4.460 0.000 0.000 0.280 155 C C 2.448 177.259 174.990 -0.299 0.000 1.353 155 C CA 0.793 59.662 59.018 -0.249 0.000 1.766 155 C CB -2.256 25.373 27.740 -0.186 0.000 1.924 155 C HN 0.895 nan 8.230 nan 0.000 0.509 156 T N 1.604 115.989 114.554 -0.281 0.000 2.746 156 T HA -0.132 4.218 4.350 0.000 0.000 0.267 156 T C 1.865 176.385 174.700 -0.300 0.000 1.039 156 T CA 2.381 64.245 62.100 -0.392 0.000 1.142 156 T CB -0.689 68.198 68.868 0.031 0.000 0.866 156 T HN 0.670 nan 8.240 nan 0.000 0.444 157 T N 2.097 116.565 114.554 -0.144 0.000 2.867 157 T HA -0.057 4.293 4.350 0.000 0.000 0.268 157 T C 1.816 176.472 174.700 -0.073 0.000 1.057 157 T CA 0.984 63.034 62.100 -0.083 0.000 1.136 157 T CB -0.374 68.475 68.868 -0.030 0.000 0.874 157 T HN 0.317 nan 8.240 nan 0.000 0.466 158 N N -0.154 118.514 118.700 -0.054 0.000 2.515 158 N HA 0.037 4.777 4.740 0.000 0.000 0.185 158 N C 1.661 177.129 175.510 -0.069 0.000 1.109 158 N CA 0.176 53.221 53.050 -0.010 0.000 0.903 158 N CB -0.176 38.375 38.487 0.105 0.000 0.969 158 N HN 0.428 nan 8.380 nan 0.000 0.450 159 C N -0.957 118.228 119.300 -0.192 0.000 2.543 159 C HA 0.259 4.719 4.460 0.000 0.000 0.289 159 C C 2.317 177.239 174.990 -0.114 0.000 1.368 159 C CA -0.163 58.738 59.018 -0.195 0.000 1.778 159 C CB -0.998 26.445 27.740 -0.493 0.000 2.155 159 C HN 0.394 nan 8.230 nan 0.000 0.529 160 L N 2.706 123.849 121.223 -0.134 0.000 2.027 160 L HA 0.169 4.510 4.340 0.000 0.000 0.206 160 L C 2.637 179.481 176.870 -0.044 0.000 1.074 160 L CA 2.745 57.538 54.840 -0.077 0.000 0.745 160 L CB -1.337 40.673 42.059 -0.081 0.000 0.898 160 L HN 0.414 nan 8.230 nan 0.000 0.433 161 A N 0.202 122.997 122.820 -0.043 0.000 1.873 161 A HA -0.154 4.166 4.320 0.000 0.000 0.218 161 A C 0.211 177.791 177.584 -0.007 0.000 1.193 161 A CA 2.187 54.209 52.037 -0.024 0.000 0.629 161 A CB -2.163 16.825 19.000 -0.020 0.000 0.826 161 A HN 0.460 nan 8.150 nan 0.000 0.447 162 P HA -0.112 nan 4.420 nan 0.000 0.215 162 P C 1.646 178.959 177.300 0.022 0.000 1.153 162 P CA 1.435 64.542 63.100 0.013 0.000 0.853 162 P CB -0.118 31.591 31.700 0.015 0.000 0.788 163 V N 0.237 120.163 119.914 0.020 0.000 2.270 163 V HA -0.238 3.882 4.120 0.000 0.000 0.245 163 V C 2.493 178.614 176.094 0.045 0.000 1.043 163 V CA 2.272 64.593 62.300 0.035 0.000 1.014 163 V CB -1.783 30.055 31.823 0.025 0.000 0.645 163 V HN 0.089 nan 8.190 nan 0.000 0.447 164 A N -0.387 122.450 122.820 0.028 0.000 1.948 164 A HA -0.313 4.007 4.320 0.000 0.000 0.220 164 A C 2.312 179.934 177.584 0.063 0.000 1.177 164 A CA 2.411 54.470 52.037 0.036 0.000 0.636 164 A CB -0.520 18.478 19.000 -0.003 0.000 0.815 164 A HN 0.554 nan 8.150 nan 0.000 0.449 165 K N -0.367 120.062 120.400 0.048 0.000 1.965 165 K HA -0.111 4.209 4.320 0.000 0.000 0.214 165 K C 1.893 178.535 176.600 0.071 0.000 1.046 165 K CA 1.805 58.130 56.287 0.064 0.000 0.944 165 K CB -0.471 32.051 32.500 0.037 0.000 0.726 165 K HN 0.194 nan 8.250 nan 0.000 0.441 166 V N 1.754 121.693 119.914 0.042 0.000 2.278 166 V HA -0.300 3.820 4.120 0.000 0.000 0.251 166 V C 2.466 178.569 176.094 0.015 0.000 1.062 166 V CA 1.693 64.002 62.300 0.015 0.000 1.038 166 V CB -0.495 31.345 31.823 0.028 0.000 0.646 166 V HN 0.325 nan 8.190 nan 0.000 0.447 167 L N -0.595 120.687 121.223 0.099 0.000 2.042 167 L HA -0.199 4.141 4.340 0.000 0.000 0.210 167 L C 2.409 179.372 176.870 0.154 0.000 1.076 167 L CA 2.289 57.246 54.840 0.196 0.000 0.749 167 L CB -1.143 41.040 42.059 0.207 0.000 0.893 167 L HN 0.508 nan 8.230 nan 0.000 0.432 168 H N -0.339 118.745 119.070 0.024 0.000 2.357 168 H HA -0.111 4.445 4.556 0.000 0.000 0.301 168 H C 1.695 176.989 175.328 -0.056 0.000 1.082 168 H CA 1.818 57.867 56.048 0.002 0.000 1.342 168 H CB 0.005 29.768 29.762 0.002 0.000 1.389 168 H HN 0.333 nan 8.280 nan 0.000 0.511 169 D N -0.406 119.923 120.400 -0.118 0.000 2.264 169 D HA -0.109 4.531 4.640 0.000 0.000 0.208 169 D C 1.183 177.302 176.300 -0.301 0.000 0.966 169 D CA 0.692 54.568 54.000 -0.207 0.000 0.864 169 D CB 0.018 40.752 40.800 -0.111 0.000 0.933 169 D HN 0.522 nan 8.370 nan 0.000 0.499 170 N N -0.779 117.663 118.700 -0.431 0.000 2.414 170 N HA 0.039 4.779 4.740 0.000 0.000 0.177 170 N C 0.625 175.532 175.510 -1.006 0.000 1.062 170 N CA 0.341 52.914 53.050 -0.795 0.000 0.890 170 N CB 0.450 38.242 38.487 -1.159 0.000 1.070 170 N HN 0.172 nan 8.380 nan 0.000 0.454 171 F N -0.251 119.667 119.950 -0.054 0.000 2.871 171 F HA 0.370 4.897 4.527 0.000 0.000 0.344 171 F C 0.855 176.626 175.800 -0.049 0.000 1.078 171 F CA -0.388 57.589 58.000 -0.038 0.000 1.149 171 F CB 0.236 39.229 39.000 -0.010 0.000 1.087 171 F HN -0.161 nan 8.300 nan 0.000 0.557 172 G N 2.831 111.624 108.800 -0.012 0.000 2.883 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 172 G C -0.274 174.734 174.900 0.180 0.000 0.908 172 G CA -0.614 44.453 45.100 -0.055 0.000 0.978 172 G HN 0.276 nan 8.290 nan 0.000 0.365 173 I N 2.119 122.941 120.570 0.420 0.000 2.648 173 I HA 0.132 4.302 4.170 0.000 0.000 0.284 173 I C 1.757 177.984 176.117 0.183 0.000 1.153 173 I CA -0.099 61.358 61.300 0.262 0.000 1.426 173 I CB 0.726 38.841 38.000 0.191 0.000 1.381 173 I HN 0.466 nan 8.210 nan 0.000 0.571 174 I N 5.000 125.632 120.570 0.103 0.000 3.300 174 I HA 0.073 4.243 4.170 0.000 0.000 0.279 174 I C 0.276 176.417 176.117 0.039 0.000 1.172 174 I CA 0.378 61.720 61.300 0.070 0.000 1.431 174 I CB 0.220 38.252 38.000 0.053 0.000 1.240 174 I HN 0.595 nan 8.210 nan 0.000 0.453 175 K N 0.416 120.834 120.400 0.030 0.000 2.589 175 K HA 0.660 4.980 4.320 0.000 0.000 0.265 175 K C -0.963 175.643 176.600 0.009 0.000 0.935 175 K CA -0.890 55.404 56.287 0.012 0.000 0.850 175 K CB 1.793 34.297 32.500 0.008 0.000 1.372 175 K HN -0.005 nan 8.250 nan 0.000 0.420 176 G N -0.035 108.764 108.800 -0.001 0.000 2.788 176 G HA2 0.730 4.690 3.960 0.000 0.000 0.293 176 G HA3 0.730 4.690 3.960 0.000 0.000 0.293 176 G C -1.589 173.304 174.900 -0.012 0.000 1.392 176 G CA -0.676 44.421 45.100 -0.004 0.000 0.810 176 G HN 0.596 nan 8.290 nan 0.000 0.508 177 T N -0.927 113.618 114.554 -0.016 0.000 3.097 177 T HA 0.549 4.899 4.350 0.000 0.000 0.332 177 T C -0.858 173.826 174.700 -0.028 0.000 1.269 177 T CA -0.418 61.670 62.100 -0.021 0.000 1.076 177 T CB 1.291 70.147 68.868 -0.019 0.000 1.209 177 T HN 1.202 nan 8.240 nan 0.000 0.474 178 M N 2.021 121.601 119.600 -0.032 0.000 2.691 178 M HA 0.912 5.392 4.480 0.000 0.000 0.293 178 M C -1.121 175.149 176.300 -0.049 0.000 1.259 178 M CA -0.395 54.879 55.300 -0.042 0.000 0.827 178 M CB 1.621 34.195 32.600 -0.044 0.000 1.753 178 M HN 0.335 nan 8.290 nan 0.000 0.465 179 T N 0.548 115.062 114.554 -0.065 0.000 3.109 179 T HA 0.555 4.905 4.350 0.000 0.000 0.311 179 T C -1.316 173.318 174.700 -0.110 0.000 1.011 179 T CA -0.583 61.470 62.100 -0.079 0.000 1.026 179 T CB 1.467 70.291 68.868 -0.073 0.000 1.047 179 T HN 0.903 nan 8.240 nan 0.000 0.448 180 T N 2.019 116.482 114.554 -0.151 0.000 2.824 180 T HA 0.571 4.921 4.350 0.000 0.000 0.280 180 T C -0.454 174.040 174.700 -0.344 0.000 0.995 180 T CA -0.316 61.642 62.100 -0.237 0.000 1.009 180 T CB 0.807 69.501 68.868 -0.290 0.000 0.955 180 T HN 0.470 nan 8.240 nan 0.000 0.452 181 T N 5.970 120.350 114.554 -0.290 0.000 2.947 181 T HA 0.368 4.718 4.350 0.000 0.000 0.337 181 T C -0.184 174.386 174.700 -0.217 0.000 1.139 181 T CA -0.609 61.358 62.100 -0.222 0.000 0.992 181 T CB -0.077 68.715 68.868 -0.127 0.000 1.043 181 T HN 0.574 nan 8.240 nan 0.000 0.498 182 H N 1.016 120.045 119.070 -0.068 0.000 2.417 182 H HA 0.577 5.133 4.556 0.000 0.000 0.325 182 H C 0.816 176.037 175.328 -0.178 0.000 1.549 182 H CA -0.741 55.221 56.048 -0.143 0.000 1.476 182 H CB 0.778 30.446 29.762 -0.157 0.000 1.732 182 H HN 0.422 nan 8.280 nan 0.000 0.695 183 S N -0.965 114.650 115.700 -0.141 0.000 2.638 183 S HA 0.202 4.672 4.470 0.000 0.000 0.256 183 S C -0.502 173.951 174.600 -0.244 0.000 1.089 183 S CA -0.476 57.605 58.200 -0.198 0.000 1.020 183 S CB 0.127 63.184 63.200 -0.239 0.000 1.252 183 S HN 0.612 nan 8.310 nan 0.000 0.542 202 R N -0.512 120.001 120.500 0.021 0.000 2.950 202 R HA 0.757 5.097 4.340 0.000 0.000 0.253 202 R C 0.290 176.603 176.300 0.023 0.000 1.168 202 R CA -0.349 55.762 56.100 0.019 0.000 1.014 202 R CB 0.584 30.895 30.300 0.018 0.000 1.228 202 R HN 0.647 nan 8.270 nan 0.000 0.487 203 A N 1.133 123.965 122.820 0.020 0.000 2.517 203 A HA 0.200 4.520 4.320 0.000 0.000 0.284 203 A C 1.278 178.878 177.584 0.028 0.000 1.195 203 A CA 0.864 52.914 52.037 0.022 0.000 0.873 203 A CB -0.672 18.338 19.000 0.018 0.000 1.055 203 A HN 0.748 nan 8.150 nan 0.000 0.538 204 A N 3.055 125.897 122.820 0.036 0.000 1.969 204 A HA 0.175 4.495 4.320 0.000 0.000 0.218 204 A C 2.263 179.873 177.584 0.044 0.000 1.169 204 A CA 1.708 53.773 52.037 0.047 0.000 0.635 204 A CB -0.472 18.568 19.000 0.067 0.000 0.810 204 A HN 1.573 nan 8.150 nan 0.000 0.445 205 A N -0.414 122.429 122.820 0.039 0.000 2.168 205 A HA 0.207 4.527 4.320 0.000 0.000 0.215 205 A C 1.656 179.256 177.584 0.026 0.000 1.152 205 A CA 1.601 53.658 52.037 0.034 0.000 0.716 205 A CB -0.500 18.518 19.000 0.031 0.000 0.794 205 A HN 1.165 nan 8.150 nan 0.000 0.465 206 V N -4.279 115.649 119.914 0.023 0.000 3.398 206 V HA 0.343 4.463 4.120 0.000 0.000 0.298 206 V C -0.080 176.025 176.094 0.017 0.000 1.496 206 V CA -0.434 61.876 62.300 0.018 0.000 1.044 206 V CB -1.104 30.728 31.823 0.015 0.000 0.880 206 V HN 0.397 nan 8.190 nan 0.000 0.443 207 N N 0.087 118.800 118.700 0.020 0.000 2.380 207 N HA 0.691 5.431 4.740 0.000 0.000 0.290 207 N C -1.437 174.085 175.510 0.020 0.000 1.236 207 N CA -0.908 52.153 53.050 0.019 0.000 0.780 207 N CB 2.759 41.258 38.487 0.019 0.000 1.438 207 N HN 0.084 nan 8.380 nan 0.000 0.491 208 I N 2.236 122.815 120.570 0.016 0.000 2.328 208 I HA 0.244 4.414 4.170 0.000 0.000 0.287 208 I C -0.659 175.468 176.117 0.016 0.000 1.012 208 I CA -0.704 60.604 61.300 0.014 0.000 1.195 208 I CB 1.161 39.165 38.000 0.007 0.000 1.350 208 I HN 0.135 nan 8.210 nan 0.000 0.464 209 V N 8.036 127.965 119.914 0.024 0.000 2.394 209 V HA 0.292 4.412 4.120 0.000 0.000 0.282 209 V C -2.268 173.842 176.094 0.027 0.000 1.031 209 V CA -1.866 60.451 62.300 0.028 0.000 0.881 209 V CB 1.164 33.011 31.823 0.040 0.000 0.982 209 V HN 0.565 nan 8.190 nan 0.000 0.451 210 P HA 0.185 nan 4.420 nan 0.000 0.231 210 P C 0.263 177.579 177.300 0.026 0.000 1.811 210 P CA 0.199 63.308 63.100 0.016 0.000 1.051 210 P CB 0.147 31.852 31.700 0.009 0.000 1.951 211 T N 0.803 115.383 114.554 0.043 0.000 2.732 211 T HA 0.283 4.633 4.350 0.000 0.000 0.287 211 T C 0.355 175.085 174.700 0.051 0.000 0.993 211 T CA 0.098 62.231 62.100 0.055 0.000 0.966 211 T CB 0.320 69.240 68.868 0.087 0.000 1.047 211 T HN 0.025 nan 8.240 nan 0.000 0.527 212 T N 1.495 116.079 114.554 0.051 0.000 2.934 212 T HA 0.585 4.936 4.350 0.000 0.000 0.283 212 T C -0.403 174.335 174.700 0.065 0.000 1.005 212 T CA -0.456 61.670 62.100 0.043 0.000 1.041 212 T CB 1.438 70.323 68.868 0.029 0.000 1.042 212 T HN 0.681 nan 8.240 nan 0.000 0.505 213 T N -0.499 114.087 114.554 0.053 0.000 2.916 213 T HA 0.603 4.953 4.350 0.000 0.000 0.305 213 T C 0.629 175.348 174.700 0.032 0.000 1.119 213 T CA -0.322 61.819 62.100 0.068 0.000 1.008 213 T CB 1.259 70.183 68.868 0.094 0.000 1.129 213 T HN 0.635 nan 8.240 nan 0.000 0.480 214 G N 0.963 109.778 108.800 0.024 0.000 3.377 214 G HA2 0.451 4.411 3.960 0.000 0.000 0.257 214 G HA3 0.451 4.411 3.960 0.000 0.000 0.257 214 G C 1.406 176.305 174.900 -0.002 0.000 1.038 214 G CA 0.592 45.696 45.100 0.007 0.000 0.809 214 G HN 0.931 nan 8.290 nan 0.000 0.526 215 A N 1.192 124.013 122.820 0.002 0.000 1.978 215 A HA 0.200 4.520 4.320 0.000 0.000 0.220 215 A C 2.703 180.273 177.584 -0.023 0.000 1.170 215 A CA 2.235 54.264 52.037 -0.014 0.000 0.636 215 A CB -0.512 18.480 19.000 -0.015 0.000 0.810 215 A HN 0.723 nan 8.150 nan 0.000 0.448 216 A N 0.188 122.996 122.820 -0.019 0.000 1.841 216 A HA -0.211 4.109 4.320 0.000 0.000 0.216 216 A C 2.104 179.671 177.584 -0.028 0.000 1.199 216 A CA 1.912 53.934 52.037 -0.025 0.000 0.621 216 A CB -0.541 18.447 19.000 -0.021 0.000 0.835 216 A HN 0.541 nan 8.150 nan 0.000 0.445 217 K N -0.291 120.095 120.400 -0.023 0.000 2.211 217 K HA 0.039 4.359 4.320 0.000 0.000 0.203 217 K C 2.120 178.701 176.600 -0.030 0.000 1.050 217 K CA 0.886 57.157 56.287 -0.025 0.000 0.945 217 K CB -0.291 32.198 32.500 -0.019 0.000 0.732 217 K HN 0.447 nan 8.250 nan 0.000 0.451 218 A N 1.159 123.962 122.820 -0.029 0.000 2.070 218 A HA -0.093 4.227 4.320 0.000 0.000 0.220 218 A C 2.265 179.824 177.584 -0.041 0.000 1.159 218 A CA 1.086 53.102 52.037 -0.034 0.000 0.656 218 A CB -0.484 18.500 19.000 -0.027 0.000 0.800 218 A HN 0.066 nan 8.150 nan 0.000 0.453 219 V N -0.250 119.639 119.914 -0.042 0.000 2.515 219 V HA -0.220 3.900 4.120 0.000 0.000 0.250 219 V C 2.908 178.968 176.094 -0.056 0.000 1.058 219 V CA 1.590 63.862 62.300 -0.048 0.000 1.064 219 V CB -1.148 30.644 31.823 -0.050 0.000 0.675 219 V HN 0.589 nan 8.190 nan 0.000 0.461 220 A N -0.263 122.524 122.820 -0.055 0.000 2.125 220 A HA -0.096 4.224 4.320 0.000 0.000 0.219 220 A C 2.158 179.708 177.584 -0.055 0.000 1.156 220 A CA 1.410 53.413 52.037 -0.057 0.000 0.671 220 A CB -0.417 18.555 19.000 -0.047 0.000 0.794 220 A HN 0.553 nan 8.150 nan 0.000 0.459 221 L N -0.628 120.559 121.223 -0.061 0.000 2.102 221 L HA -0.070 4.270 4.340 0.000 0.000 0.202 221 L C 2.299 179.116 176.870 -0.088 0.000 1.076 221 L CA 1.360 56.153 54.840 -0.078 0.000 0.761 221 L CB -0.497 41.505 42.059 -0.095 0.000 0.921 221 L HN 0.364 nan 8.230 nan 0.000 0.444 222 V N -3.458 116.409 119.914 -0.077 0.000 3.649 222 V HA 0.188 4.308 4.120 0.000 0.000 0.275 222 V C 1.029 177.100 176.094 -0.039 0.000 1.281 222 V CA 0.331 62.593 62.300 -0.064 0.000 1.143 222 V CB -0.080 31.715 31.823 -0.046 0.000 0.892 222 V HN 0.277 nan 8.190 nan 0.000 0.441 223 I N 0.561 121.103 120.570 -0.047 0.000 2.867 223 I HA 0.287 4.457 4.170 0.000 0.000 0.282 223 I C -2.016 174.062 176.117 -0.065 0.000 1.437 223 I CA -1.413 59.858 61.300 -0.048 0.000 0.918 223 I CB 1.809 39.770 38.000 -0.065 0.000 1.612 223 I HN 0.030 nan 8.210 nan 0.000 0.592 224 P HA -0.232 nan 4.420 nan 0.000 0.218 224 P C 1.227 178.499 177.300 -0.047 0.000 1.152 224 P CA 1.624 64.700 63.100 -0.039 0.000 0.857 224 P CB 0.237 31.925 31.700 -0.020 0.000 0.787 225 E N -0.774 119.396 120.200 -0.051 0.000 2.209 225 E HA -0.134 4.216 4.350 0.000 0.000 0.196 225 E C 1.521 178.037 176.600 -0.140 0.000 0.993 225 E CA 0.819 57.185 56.400 -0.057 0.000 0.819 225 E CB -0.503 29.207 29.700 0.017 0.000 0.745 225 E HN 0.356 nan 8.360 nan 0.000 0.477 226 L N 1.137 122.239 121.223 -0.202 0.000 2.612 226 L HA 0.058 4.398 4.340 0.000 0.000 0.230 226 L C 0.799 177.607 176.870 -0.102 0.000 1.140 226 L CA -0.277 54.445 54.840 -0.196 0.000 0.896 226 L CB -0.203 41.722 42.059 -0.224 0.000 1.065 226 L HN -0.099 nan 8.230 nan 0.000 0.447 227 K N 1.490 121.845 120.400 -0.074 0.000 2.511 227 K HA 0.066 4.386 4.320 0.000 0.000 0.280 227 K C 1.271 177.848 176.600 -0.038 0.000 1.008 227 K CA 1.058 57.317 56.287 -0.047 0.000 1.050 227 K CB 0.125 32.604 32.500 -0.034 0.000 0.889 227 K HN 0.235 nan 8.250 nan 0.000 0.484 228 G N 3.817 112.598 108.800 -0.031 0.000 2.186 228 G HA2 -0.360 3.600 3.960 0.000 0.000 0.266 228 G HA3 -0.360 3.600 3.960 0.000 0.000 0.266 228 G C 0.540 175.426 174.900 -0.023 0.000 0.982 228 G CA 1.041 46.127 45.100 -0.023 0.000 0.670 228 G HN 0.713 nan 8.290 nan 0.000 0.533 229 K N -0.908 119.472 120.400 -0.034 0.000 2.354 229 K HA 0.416 4.736 4.320 0.000 0.000 0.194 229 K C 0.980 177.563 176.600 -0.028 0.000 1.045 229 K CA 0.239 56.508 56.287 -0.030 0.000 1.026 229 K CB 0.552 33.026 32.500 -0.044 0.000 0.866 229 K HN 0.401 nan 8.250 nan 0.000 0.530 230 L N 0.593 121.796 121.223 -0.033 0.000 2.301 230 L HA 0.456 4.796 4.340 0.000 0.000 0.264 230 L C -0.575 176.281 176.870 -0.024 0.000 1.016 230 L CA -1.107 53.716 54.840 -0.029 0.000 0.821 230 L CB 1.612 43.649 42.059 -0.036 0.000 1.346 230 L HN -0.010 nan 8.230 nan 0.000 0.429 231 N N 0.054 118.741 118.700 -0.021 0.000 2.999 231 N HA 0.378 5.118 4.740 0.000 0.000 0.244 231 N C -1.355 174.144 175.510 -0.018 0.000 1.106 231 N CA -0.056 52.983 53.050 -0.018 0.000 1.018 231 N CB 2.338 40.816 38.487 -0.014 0.000 1.600 231 N HN 0.839 nan 8.380 nan 0.000 0.621 232 G N 1.286 110.075 108.800 -0.018 0.000 3.105 232 G HA2 0.841 4.801 3.960 0.000 0.000 0.277 232 G HA3 0.841 4.801 3.960 0.000 0.000 0.277 232 G C -0.473 174.418 174.900 -0.016 0.000 1.375 232 G CA -0.680 44.407 45.100 -0.021 0.000 0.962 232 G HN 0.563 nan 8.290 nan 0.000 0.541 233 I N -3.730 116.826 120.570 -0.023 0.000 3.343 233 I HA 0.936 5.106 4.170 0.000 0.000 0.315 233 I C -0.587 175.509 176.117 -0.035 0.000 1.153 233 I CA -1.584 59.705 61.300 -0.017 0.000 0.952 233 I CB 2.152 40.142 38.000 -0.017 0.000 1.287 233 I HN 0.844 nan 8.210 nan 0.000 0.472 234 A N 2.537 125.342 122.820 -0.025 0.000 2.475 234 A HA 0.863 5.183 4.320 0.000 0.000 0.301 234 A C -1.340 176.218 177.584 -0.042 0.000 1.059 234 A CA -0.638 51.360 52.037 -0.064 0.000 0.710 234 A CB 1.805 20.811 19.000 0.010 0.000 1.288 234 A HN 0.698 nan 8.150 nan 0.000 0.408 235 L N 2.753 123.924 121.223 -0.086 0.000 2.372 235 L HA 0.445 4.785 4.340 0.000 0.000 0.273 235 L C -0.367 176.488 176.870 -0.026 0.000 0.989 235 L CA -0.901 53.914 54.840 -0.041 0.000 0.841 235 L CB 1.560 43.589 42.059 -0.049 0.000 1.225 235 L HN 0.625 nan 8.230 nan 0.000 0.414 236 R N 3.098 123.616 120.500 0.029 0.000 2.267 236 R HA 0.407 4.747 4.340 0.000 0.000 0.319 236 R C -0.427 175.890 176.300 0.028 0.000 1.067 236 R CA -0.332 55.800 56.100 0.053 0.000 0.936 236 R CB 1.194 31.544 30.300 0.083 0.000 1.006 236 R HN 0.457 nan 8.270 nan 0.000 0.452 237 V N 0.828 120.752 119.914 0.016 0.000 2.680 237 V HA 0.521 4.641 4.120 0.000 0.000 0.309 237 V C -2.353 173.752 176.094 0.018 0.000 1.052 237 V CA -2.766 59.543 62.300 0.014 0.000 0.908 237 V CB 2.338 34.165 31.823 0.007 0.000 1.001 237 V HN 0.431 nan 8.190 nan 0.000 0.431 238 P HA 0.152 nan 4.420 nan 0.000 0.237 238 P C 0.223 177.537 177.300 0.023 0.000 1.701 238 P CA 0.528 63.645 63.100 0.028 0.000 0.955 238 P CB -0.789 30.928 31.700 0.028 0.000 1.937 239 T N -2.517 112.046 114.554 0.016 0.000 2.952 239 T HA 0.477 4.827 4.350 0.000 0.000 0.286 239 T C -1.567 173.139 174.700 0.010 0.000 1.024 239 T CA -2.091 60.017 62.100 0.013 0.000 1.029 239 T CB 1.235 70.113 68.868 0.017 0.000 1.094 239 T HN -0.123 nan 8.240 nan 0.000 0.515 240 P HA 0.034 nan 4.420 nan 0.000 0.197 240 P C 0.288 177.595 177.300 0.012 0.000 1.076 240 P CA 0.980 64.088 63.100 0.013 0.000 0.876 240 P CB 0.161 31.863 31.700 0.002 0.000 0.705 241 N N -1.209 117.495 118.700 0.006 0.000 2.351 241 N HA 0.255 4.995 4.740 0.000 0.000 0.254 241 N C -0.756 174.759 175.510 0.007 0.000 1.241 241 N CA 0.078 53.138 53.050 0.015 0.000 0.883 241 N CB 1.795 40.303 38.487 0.035 0.000 1.202 241 N HN 0.019 nan 8.380 nan 0.000 0.512 242 V N 0.428 120.335 119.914 -0.012 0.000 2.733 242 V HA 0.406 4.526 4.120 0.000 0.000 0.306 242 V C -0.300 175.764 176.094 -0.049 0.000 1.084 242 V CA -0.503 61.792 62.300 -0.008 0.000 0.905 242 V CB 2.281 34.148 31.823 0.073 0.000 1.010 242 V HN 0.014 nan 8.190 nan 0.000 0.424 243 S N 2.133 117.651 115.700 -0.302 0.000 2.726 243 S HA 0.849 5.319 4.470 0.000 0.000 0.308 243 S C -0.917 173.480 174.600 -0.338 0.000 1.115 243 S CA -0.615 57.347 58.200 -0.397 0.000 0.965 243 S CB 2.304 65.118 63.200 -0.644 0.000 1.145 243 S HN 0.683 nan 8.310 nan 0.000 0.532 244 V N 1.433 121.223 119.914 -0.208 0.000 2.925 244 V HA 0.697 4.817 4.120 0.000 0.000 0.311 244 V C -1.509 174.535 176.094 -0.083 0.000 1.104 244 V CA -0.476 61.695 62.300 -0.216 0.000 0.954 244 V CB 2.025 33.472 31.823 -0.627 0.000 1.022 244 V HN 0.638 nan 8.190 nan 0.000 0.427 245 V N 4.513 124.394 119.914 -0.055 0.000 2.459 245 V HA 0.510 4.630 4.120 0.000 0.000 0.295 245 V C -0.719 175.292 176.094 -0.138 0.000 1.029 245 V CA -0.436 61.831 62.300 -0.055 0.000 0.874 245 V CB 1.796 33.609 31.823 -0.017 0.000 0.985 245 V HN 0.945 nan 8.190 nan 0.000 0.438 246 D N 4.306 124.633 120.400 -0.121 0.000 2.477 246 D HA 0.332 4.972 4.640 0.000 0.000 0.239 246 D C -0.831 175.422 176.300 -0.078 0.000 1.102 246 D CA -0.345 53.585 54.000 -0.115 0.000 0.901 246 D CB 1.161 41.892 40.800 -0.115 0.000 1.026 246 D HN 0.328 nan 8.370 nan 0.000 0.515 247 L N 4.107 125.290 121.223 -0.066 0.000 2.292 247 L HA 0.525 4.865 4.340 0.000 0.000 0.284 247 L C -1.171 175.679 176.870 -0.033 0.000 1.065 247 L CA -0.445 54.369 54.840 -0.043 0.000 0.806 247 L CB 1.597 43.639 42.059 -0.030 0.000 1.175 247 L HN 0.166 nan 8.230 nan 0.000 0.431 248 V N 6.487 126.385 119.914 -0.027 0.000 2.398 248 V HA 0.454 4.574 4.120 0.000 0.000 0.282 248 V C -0.293 175.795 176.094 -0.011 0.000 1.014 248 V CA -0.484 61.803 62.300 -0.022 0.000 0.838 248 V CB 1.566 33.373 31.823 -0.025 0.000 1.018 248 V HN 0.675 nan 8.190 nan 0.000 0.432 249 V N 2.168 122.081 119.914 -0.002 0.000 2.994 249 V HA 0.689 4.809 4.120 0.000 0.000 0.318 249 V C -0.404 175.696 176.094 0.010 0.000 1.085 249 V CA -0.771 61.536 62.300 0.012 0.000 0.998 249 V CB 2.004 33.849 31.823 0.036 0.000 1.063 249 V HN 0.802 nan 8.190 nan 0.000 0.447 250 Q N 1.897 121.709 119.800 0.021 0.000 2.413 250 Q HA 0.562 4.902 4.340 0.000 0.000 0.258 250 Q C -0.583 175.442 176.000 0.042 0.000 1.037 250 Q CA -0.580 55.234 55.803 0.018 0.000 0.764 250 Q CB 1.744 30.491 28.738 0.014 0.000 1.217 250 Q HN 1.066 nan 8.270 nan 0.000 0.490 251 V N 1.384 121.325 119.914 0.044 0.000 3.295 251 V HA 0.332 4.452 4.120 0.000 0.000 0.308 251 V C 0.816 176.951 176.094 0.068 0.000 1.068 251 V CA 0.448 62.801 62.300 0.089 0.000 1.062 251 V CB 1.331 33.233 31.823 0.131 0.000 1.162 251 V HN 0.940 nan 8.190 nan 0.000 0.456 252 E N -0.130 120.123 120.200 0.088 0.000 2.330 252 E HA 0.189 4.539 4.350 0.000 0.000 0.200 252 E C 0.370 177.009 176.600 0.065 0.000 0.922 252 E CA -0.321 56.115 56.400 0.060 0.000 0.935 252 E CB 0.175 29.905 29.700 0.049 0.000 0.917 252 E HN 0.670 nan 8.360 nan 0.000 0.491 253 K N 3.910 124.377 120.400 0.111 0.000 2.273 253 K HA 0.232 4.552 4.320 0.000 0.000 0.287 253 K C -2.296 174.369 176.600 0.109 0.000 1.089 253 K CA -2.150 54.213 56.287 0.126 0.000 0.909 253 K CB 0.933 33.543 32.500 0.183 0.000 1.123 253 K HN 0.141 nan 8.250 nan 0.000 0.473 254 P HA -0.063 nan 4.420 nan 0.000 0.266 254 P C -0.429 176.852 177.300 -0.032 0.000 1.195 254 P CA 0.154 63.248 63.100 -0.010 0.000 0.768 254 P CB 1.041 32.739 31.700 -0.003 0.000 0.838 255 T N 0.088 114.572 114.554 -0.117 0.000 2.645 255 T HA 0.741 5.091 4.350 0.000 0.000 0.300 255 T C -0.018 174.602 174.700 -0.133 0.000 1.210 255 T CA -0.865 61.146 62.100 -0.148 0.000 1.034 255 T CB 0.833 69.482 68.868 -0.365 0.000 1.537 255 T HN 0.487 nan 8.240 nan 0.000 0.492 256 I N -1.983 118.515 120.570 -0.119 0.000 2.785 256 I HA 0.590 4.760 4.170 0.000 0.000 0.302 256 I C 1.113 177.179 176.117 -0.084 0.000 1.069 256 I CA -1.138 60.115 61.300 -0.080 0.000 1.045 256 I CB 1.838 39.816 38.000 -0.036 0.000 1.236 256 I HN 0.632 nan 8.210 nan 0.000 0.429 257 T N 0.688 115.208 114.554 -0.057 0.000 2.649 257 T HA -0.216 4.134 4.350 0.000 0.000 0.268 257 T C 1.564 176.261 174.700 -0.005 0.000 1.036 257 T CA 2.314 64.393 62.100 -0.035 0.000 1.157 257 T CB -0.300 68.561 68.868 -0.012 0.000 0.861 257 T HN 0.781 nan 8.240 nan 0.000 0.445 258 E N 0.858 121.062 120.200 0.006 0.000 2.085 258 E HA -0.209 4.141 4.350 0.000 0.000 0.194 258 E C 2.295 178.914 176.600 0.031 0.000 0.994 258 E CA 1.368 57.785 56.400 0.030 0.000 0.801 258 E CB -0.214 29.502 29.700 0.027 0.000 0.743 258 E HN 0.619 nan 8.360 nan 0.000 0.453 259 Q N 0.095 119.903 119.800 0.013 0.000 2.084 259 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 259 Q C 2.315 178.367 176.000 0.088 0.000 0.978 259 Q CA 1.735 57.566 55.803 0.046 0.000 0.844 259 Q CB 0.144 28.903 28.738 0.036 0.000 0.898 259 Q HN 0.168 nan 8.270 nan 0.000 0.426 260 V N 1.301 121.217 119.914 0.003 0.000 2.255 260 V HA -0.323 3.797 4.120 0.000 0.000 0.247 260 V C 1.764 177.925 176.094 0.111 0.000 1.051 260 V CA 2.317 64.650 62.300 0.055 0.000 1.018 260 V CB -0.912 30.876 31.823 -0.059 0.000 0.641 260 V HN 0.481 nan 8.190 nan 0.000 0.445 261 N N -0.558 118.199 118.700 0.095 0.000 2.258 261 N HA -0.246 4.494 4.740 0.000 0.000 0.187 261 N C 1.936 177.414 175.510 -0.053 0.000 1.012 261 N CA 1.304 54.435 53.050 0.135 0.000 0.870 261 N CB -0.085 38.541 38.487 0.231 0.000 0.977 261 N HN 0.609 nan 8.380 nan 0.000 0.434 262 E N 0.543 120.735 120.200 -0.013 0.000 2.017 262 E HA -0.173 4.177 4.350 0.000 0.000 0.193 262 E C 2.195 178.749 176.600 -0.077 0.000 0.997 262 E CA 1.529 57.894 56.400 -0.058 0.000 0.804 262 E CB 0.074 29.782 29.700 0.012 0.000 0.757 262 E HN 0.288 nan 8.360 nan 0.000 0.448 263 V N -0.246 119.679 119.914 0.019 0.000 2.407 263 V HA -0.217 3.903 4.120 0.000 0.000 0.248 263 V C 2.229 178.301 176.094 -0.037 0.000 1.055 263 V CA 1.471 63.771 62.300 0.000 0.000 1.049 263 V CB -0.658 31.188 31.823 0.039 0.000 0.662 263 V HN 0.233 nan 8.190 nan 0.000 0.455 264 L N -0.113 121.097 121.223 -0.021 0.000 2.083 264 L HA -0.171 4.169 4.340 0.000 0.000 0.209 264 L C 2.986 179.764 176.870 -0.153 0.000 1.083 264 L CA 2.308 57.138 54.840 -0.016 0.000 0.752 264 L CB -0.646 41.470 42.059 0.094 0.000 0.899 264 L HN 0.470 nan 8.230 nan 0.000 0.433 265 Q N 0.420 119.935 119.800 -0.476 0.000 2.079 265 Q HA -0.265 4.075 4.340 0.000 0.000 0.200 265 Q C 2.191 178.037 176.000 -0.257 0.000 0.974 265 Q CA 1.562 56.946 55.803 -0.698 0.000 0.840 265 Q CB 0.130 28.209 28.738 -1.098 0.000 0.898 265 Q HN 0.126 nan 8.270 nan 0.000 0.430 266 K N 0.522 120.813 120.400 -0.182 0.000 2.103 266 K HA -0.109 4.211 4.320 0.000 0.000 0.207 266 K C 1.717 178.284 176.600 -0.056 0.000 1.048 266 K CA 1.473 57.705 56.287 -0.093 0.000 0.930 266 K CB -0.538 31.919 32.500 -0.071 0.000 0.716 266 K HN 0.312 nan 8.250 nan 0.000 0.444 267 A N 0.259 123.049 122.820 -0.051 0.000 1.858 267 A HA -0.177 4.143 4.320 0.000 0.000 0.216 267 A C 2.158 179.743 177.584 0.002 0.000 1.190 267 A CA 2.420 54.446 52.037 -0.018 0.000 0.617 267 A CB -1.237 17.761 19.000 -0.005 0.000 0.827 267 A HN 0.531 nan 8.150 nan 0.000 0.443 268 S N -0.381 115.327 115.700 0.013 0.000 2.465 268 S HA -0.215 4.255 4.470 0.000 0.000 0.241 268 S C 1.545 176.169 174.600 0.041 0.000 1.000 268 S CA 1.527 59.757 58.200 0.050 0.000 0.964 268 S CB -0.444 62.821 63.200 0.108 0.000 0.763 268 S HN 0.737 nan 8.310 nan 0.000 0.512 269 Q N 0.590 120.399 119.800 0.016 0.000 2.352 269 Q HA 0.167 4.507 4.340 0.000 0.000 0.212 269 Q C 1.556 177.562 176.000 0.010 0.000 0.888 269 Q CA 0.915 56.728 55.803 0.017 0.000 0.934 269 Q CB 0.623 29.364 28.738 0.006 0.000 1.093 269 Q HN 0.859 nan 8.270 nan 0.000 0.523 270 T N -3.915 110.641 114.554 0.004 0.000 2.232 270 T HA 0.003 4.353 4.350 0.000 0.000 0.164 270 T C 1.699 176.402 174.700 0.004 0.000 0.764 270 T CA 0.581 62.682 62.100 0.001 0.000 0.938 270 T CB -0.609 68.255 68.868 -0.008 0.000 2.863 270 T HN -0.075 nan 8.240 nan 0.000 0.384 271 T N 0.870 115.423 114.554 -0.001 0.000 2.649 271 T HA -0.158 4.192 4.350 0.000 0.000 0.268 271 T C 1.503 176.208 174.700 0.008 0.000 1.036 271 T CA 1.890 63.990 62.100 0.001 0.000 1.157 271 T CB -0.650 68.215 68.868 -0.006 0.000 0.861 271 T HN 0.356 nan 8.240 nan 0.000 0.445 272 M N 0.774 120.381 119.600 0.012 0.000 2.383 272 M HA 0.354 4.834 4.480 0.000 0.000 0.247 272 M C 0.581 176.897 176.300 0.028 0.000 1.117 272 M CA -0.102 55.210 55.300 0.021 0.000 0.995 272 M CB -0.559 32.057 32.600 0.026 0.000 1.480 272 M HN 0.280 nan 8.290 nan 0.000 0.485 273 K N 0.883 121.298 120.400 0.025 0.000 2.504 273 K HA 0.119 4.439 4.320 0.000 0.000 0.278 273 K C 1.222 177.840 176.600 0.031 0.000 1.025 273 K CA 1.379 57.684 56.287 0.031 0.000 1.093 273 K CB 0.207 32.722 32.500 0.025 0.000 0.873 273 K HN 0.524 nan 8.250 nan 0.000 0.483 274 G N 3.817 112.643 108.800 0.043 0.000 2.284 274 G HA2 -0.253 3.707 3.960 0.000 0.000 0.247 274 G HA3 -0.253 3.707 3.960 0.000 0.000 0.247 274 G C 0.643 175.567 174.900 0.040 0.000 1.012 274 G CA 0.255 45.379 45.100 0.040 0.000 0.618 274 G HN 0.544 nan 8.290 nan 0.000 0.521 275 I N 0.679 121.271 120.570 0.037 0.000 2.685 275 I HA 0.385 4.555 4.170 0.000 0.000 0.251 275 I C 1.517 177.665 176.117 0.052 0.000 1.102 275 I CA 0.646 61.967 61.300 0.035 0.000 1.442 275 I CB -0.496 37.519 38.000 0.024 0.000 1.194 275 I HN 0.174 nan 8.210 nan 0.000 0.448 276 I N 1.386 121.991 120.570 0.058 0.000 2.412 276 I HA 0.229 4.399 4.170 0.000 0.000 0.296 276 I C 0.208 176.384 176.117 0.099 0.000 0.987 276 I CA -0.486 60.859 61.300 0.075 0.000 1.180 276 I CB 1.859 39.904 38.000 0.075 0.000 1.340 276 I HN -0.006 nan 8.210 nan 0.000 0.455 277 K N 5.653 126.118 120.400 0.109 0.000 2.244 277 K HA 0.302 4.622 4.320 0.000 0.000 0.260 277 K C -1.518 175.188 176.600 0.176 0.000 0.951 277 K CA -0.606 55.761 56.287 0.133 0.000 0.826 277 K CB 1.330 33.896 32.500 0.110 0.000 1.108 277 K HN 0.459 nan 8.250 nan 0.000 0.433 278 Y N 2.890 123.231 120.300 0.068 0.000 2.404 278 Y HA 0.213 4.763 4.550 0.000 0.000 0.344 278 Y C -0.602 175.357 175.900 0.098 0.000 0.970 278 Y CA -0.143 58.001 58.100 0.073 0.000 1.180 278 Y CB 1.195 39.693 38.460 0.064 0.000 1.138 278 Y HN 0.482 nan 8.280 nan 0.000 0.510 279 S N 5.210 120.741 115.700 -0.282 0.000 2.532 279 S HA 0.188 4.658 4.470 0.000 0.000 0.318 279 S C -0.163 174.243 174.600 -0.323 0.000 1.083 279 S CA -0.761 57.344 58.200 -0.158 0.000 1.131 279 S CB -0.095 63.174 63.200 0.115 0.000 0.973 279 S HN 0.781 nan 8.310 nan 0.000 0.468 280 D N 5.110 125.313 120.400 -0.328 0.000 2.491 280 D HA 0.165 4.805 4.640 0.000 0.000 0.228 280 D C 0.315 176.580 176.300 -0.057 0.000 1.183 280 D CA -0.186 53.677 54.000 -0.228 0.000 0.827 280 D CB -0.050 40.662 40.800 -0.146 0.000 0.989 280 D HN 0.415 nan 8.370 nan 0.000 0.494 281 L N 0.397 121.606 121.223 -0.023 0.000 2.313 281 L HA 0.445 4.785 4.340 0.000 0.000 0.268 281 L C -2.165 174.716 176.870 0.017 0.000 1.010 281 L CA -2.228 52.612 54.840 0.000 0.000 0.814 281 L CB 1.949 44.004 42.059 -0.006 0.000 1.304 281 L HN -0.221 nan 8.230 nan 0.000 0.441 282 P HA 0.332 nan 4.420 nan 0.000 0.241 282 P C -1.061 176.214 177.300 -0.040 0.000 1.780 282 P CA -0.010 63.092 63.100 0.005 0.000 1.111 282 P CB 0.315 32.014 31.700 -0.001 0.000 1.852 283 L N 2.375 123.566 121.223 -0.053 0.000 2.260 283 L HA 0.726 5.066 4.340 0.000 0.000 0.265 283 L C 0.629 177.361 176.870 -0.231 0.000 1.015 283 L CA -1.396 53.314 54.840 -0.215 0.000 0.826 283 L CB 1.780 43.581 42.059 -0.430 0.000 1.373 283 L HN 0.042 nan 8.230 nan 0.000 0.450 284 V N -3.334 116.333 119.914 -0.412 0.000 3.074 284 V HA 0.421 4.541 4.120 0.000 0.000 0.314 284 V C 0.880 176.566 176.094 -0.679 0.000 1.117 284 V CA -0.055 62.003 62.300 -0.402 0.000 1.014 284 V CB 1.308 32.994 31.823 -0.228 0.000 1.057 284 V HN 0.934 nan 8.190 nan 0.000 0.438 285 S N 0.615 115.892 115.700 -0.704 0.000 2.393 285 S HA -0.330 4.140 4.470 0.000 0.000 0.235 285 S C 2.007 176.398 174.600 -0.349 0.000 1.061 285 S CA 2.520 60.361 58.200 -0.598 0.000 1.129 285 S CB -1.313 61.760 63.200 -0.212 0.000 1.011 285 S HN 1.478 nan 8.310 nan 0.000 0.436 286 S N 1.720 117.256 115.700 -0.273 0.000 2.407 286 S HA -0.188 4.282 4.470 0.000 0.000 0.235 286 S C 1.350 175.771 174.600 -0.298 0.000 1.036 286 S CA 1.596 59.667 58.200 -0.216 0.000 1.013 286 S CB -1.063 62.036 63.200 -0.169 0.000 0.820 286 S HN 0.583 nan 8.310 nan 0.000 0.476 287 D N -0.175 119.915 120.400 -0.516 0.000 2.392 287 D HA -0.006 4.634 4.640 0.000 0.000 0.228 287 D C 0.421 176.296 176.300 -0.708 0.000 1.003 287 D CA 0.654 54.271 54.000 -0.638 0.000 0.917 287 D CB -0.156 40.148 40.800 -0.827 0.000 0.890 287 D HN 0.565 nan 8.370 nan 0.000 0.532 288 F N 0.250 120.079 119.950 -0.201 0.000 2.654 288 F HA 0.222 4.749 4.527 0.000 0.000 0.303 288 F C 0.905 176.669 175.800 -0.059 0.000 1.099 288 F CA -0.617 57.307 58.000 -0.126 0.000 1.270 288 F CB 0.498 39.407 39.000 -0.151 0.000 1.024 288 F HN -0.453 nan 8.300 nan 0.000 0.548 289 R N 0.510 121.025 120.500 0.025 0.000 2.491 289 R HA 0.363 4.703 4.340 0.000 0.000 0.283 289 R C 1.194 177.454 176.300 -0.066 0.000 1.072 289 R CA 0.675 56.771 56.100 -0.007 0.000 1.048 289 R CB 0.459 30.720 30.300 -0.064 0.000 0.983 289 R HN 0.404 nan 8.270 nan 0.000 0.450 290 G N 2.110 110.826 108.800 -0.141 0.000 2.159 290 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 290 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 290 G C 0.171 175.056 174.900 -0.025 0.000 0.977 290 G CA 0.214 45.078 45.100 -0.393 0.000 0.652 290 G HN 0.584 nan 8.290 nan 0.000 0.531 291 T N 1.293 115.965 114.554 0.196 0.000 2.870 291 T HA 0.387 4.737 4.350 0.000 0.000 0.300 291 T C 0.972 175.924 174.700 0.420 0.000 0.989 291 T CA 0.257 62.524 62.100 0.278 0.000 1.139 291 T CB 1.230 70.262 68.868 0.274 0.000 0.920 291 T HN 0.128 nan 8.240 nan 0.000 0.537 292 D N 1.654 122.253 120.400 0.331 0.000 2.289 292 D HA 0.014 4.654 4.640 0.000 0.000 0.207 292 D C 0.719 177.109 176.300 0.150 0.000 0.966 292 D CA 0.609 54.766 54.000 0.262 0.000 0.868 292 D CB 0.217 41.138 40.800 0.201 0.000 0.943 292 D HN 0.532 nan 8.370 nan 0.000 0.514 293 E N -0.093 120.198 120.200 0.151 0.000 2.404 293 E HA 0.115 4.466 4.350 0.000 0.000 0.261 293 E C 1.038 177.711 176.600 0.121 0.000 1.074 293 E CA 0.098 56.565 56.400 0.111 0.000 0.917 293 E CB 0.771 30.535 29.700 0.107 0.000 0.965 293 E HN -0.191 nan 8.360 nan 0.000 0.433 294 S N -0.065 115.688 115.700 0.088 0.000 2.478 294 S HA 0.057 4.527 4.470 0.000 0.000 0.222 294 S C 0.487 175.145 174.600 0.096 0.000 1.008 294 S CA 0.034 58.291 58.200 0.094 0.000 0.928 294 S CB 0.390 63.620 63.200 0.049 0.000 0.781 294 S HN 0.307 nan 8.310 nan 0.000 0.518 295 S N 0.556 116.304 115.700 0.080 0.000 2.571 295 S HA 0.647 5.117 4.470 0.000 0.000 0.284 295 S C -1.278 173.360 174.600 0.063 0.000 1.128 295 S CA -0.692 57.550 58.200 0.070 0.000 0.970 295 S CB 0.649 63.870 63.200 0.035 0.000 1.039 295 S HN 0.223 nan 8.310 nan 0.000 0.485 296 I N 4.490 125.084 120.570 0.039 0.000 2.437 296 I HA 0.342 4.512 4.170 0.000 0.000 0.279 296 I C -0.550 175.565 176.117 -0.004 0.000 1.028 296 I CA -0.850 60.428 61.300 -0.036 0.000 1.142 296 I CB 1.661 39.485 38.000 -0.294 0.000 1.266 296 I HN 0.251 nan 8.210 nan 0.000 0.461 297 V N 4.402 124.341 119.914 0.042 0.000 2.470 297 V HA 0.052 4.172 4.120 0.000 0.000 0.276 297 V C 0.300 176.403 176.094 0.015 0.000 1.040 297 V CA -0.081 62.249 62.300 0.050 0.000 1.008 297 V CB 1.106 33.019 31.823 0.150 0.000 0.990 297 V HN 0.625 nan 8.190 nan 0.000 0.477 298 D N 3.697 124.119 120.400 0.037 0.000 2.500 298 D HA 0.145 4.785 4.640 0.000 0.000 0.219 298 D C 1.510 177.819 176.300 0.014 0.000 1.137 298 D CA 0.355 54.411 54.000 0.093 0.000 0.946 298 D CB 0.950 41.917 40.800 0.278 0.000 1.022 298 D HN 0.645 nan 8.370 nan 0.000 0.518 299 S N 1.749 117.392 115.700 -0.095 0.000 2.389 299 S HA -0.314 4.156 4.470 0.000 0.000 0.231 299 S C 1.947 176.563 174.600 0.026 0.000 1.052 299 S CA 1.688 59.874 58.200 -0.024 0.000 1.053 299 S CB -0.708 62.400 63.200 -0.154 0.000 0.886 299 S HN 0.418 nan 8.310 nan 0.000 0.456 300 S N 1.490 117.198 115.700 0.013 0.000 2.493 300 S HA 0.080 4.550 4.470 0.000 0.000 0.243 300 S C 1.540 176.164 174.600 0.039 0.000 0.991 300 S CA 1.054 59.275 58.200 0.035 0.000 0.957 300 S CB -0.740 62.485 63.200 0.041 0.000 0.756 300 S HN 0.608 nan 8.310 nan 0.000 0.521 301 L N 0.819 122.064 121.223 0.037 0.000 2.616 301 L HA 0.187 4.527 4.340 0.000 0.000 0.229 301 L C 0.590 177.464 176.870 0.005 0.000 1.110 301 L CA -0.128 54.723 54.840 0.020 0.000 0.884 301 L CB -0.287 41.776 42.059 0.007 0.000 1.115 301 L HN 0.200 nan 8.230 nan 0.000 0.481 302 T N 1.947 116.512 114.554 0.020 0.000 2.906 302 T HA 0.258 4.608 4.350 0.000 0.000 0.320 302 T C -0.319 174.382 174.700 0.002 0.000 1.088 302 T CA 0.496 62.606 62.100 0.016 0.000 1.120 302 T CB 1.193 70.088 68.868 0.046 0.000 1.000 302 T HN 0.077 nan 8.240 nan 0.000 0.550 303 L N 2.045 123.259 121.223 -0.014 0.000 2.641 303 L HA 0.558 4.898 4.340 0.000 0.000 0.261 303 L C -1.788 175.059 176.870 -0.039 0.000 0.926 303 L CA -0.760 54.067 54.840 -0.022 0.000 0.917 303 L CB 1.409 43.456 42.059 -0.019 0.000 1.361 303 L HN 0.426 nan 8.230 nan 0.000 0.417 304 V N 5.364 125.250 119.914 -0.047 0.000 2.448 304 V HA 0.555 4.675 4.120 0.000 0.000 0.295 304 V C -0.110 175.955 176.094 -0.049 0.000 1.025 304 V CA -0.491 61.770 62.300 -0.065 0.000 0.859 304 V CB 1.807 33.573 31.823 -0.096 0.000 0.988 304 V HN 0.651 nan 8.190 nan 0.000 0.431 305 M N 3.303 122.876 119.600 -0.045 0.000 2.149 305 M HA 0.409 4.889 4.480 0.000 0.000 0.342 305 M C 0.294 176.574 176.300 -0.033 0.000 1.068 305 M CA -0.108 55.172 55.300 -0.033 0.000 0.991 305 M CB 0.547 33.131 32.600 -0.026 0.000 1.596 305 M HN 0.857 nan 8.290 nan 0.000 0.439 306 D N 2.550 122.933 120.400 -0.028 0.000 2.772 306 D HA -0.182 4.458 4.640 0.000 0.000 0.233 306 D C 1.153 177.434 176.300 -0.032 0.000 1.143 306 D CA 1.705 55.690 54.000 -0.025 0.000 0.700 306 D CB -0.505 40.283 40.800 -0.019 0.000 1.076 306 D HN 1.162 nan 8.370 nan 0.000 0.430 307 G N 0.764 109.537 108.800 -0.045 0.000 2.382 307 G HA2 -0.417 3.543 3.960 0.000 0.000 0.259 307 G HA3 -0.417 3.543 3.960 0.000 0.000 0.259 307 G C 0.685 175.540 174.900 -0.076 0.000 1.009 307 G CA 1.430 46.494 45.100 -0.060 0.000 0.625 307 G HN 0.664 nan 8.290 nan 0.000 0.541 308 D N -0.904 119.463 120.400 -0.054 0.000 2.474 308 D HA 0.335 4.975 4.640 0.000 0.000 0.213 308 D C 0.879 177.153 176.300 -0.044 0.000 1.120 308 D CA -0.082 53.890 54.000 -0.047 0.000 0.836 308 D CB -0.057 40.732 40.800 -0.018 0.000 1.019 308 D HN 0.524 nan 8.370 nan 0.000 0.507 309 L N 2.481 123.677 121.223 -0.046 0.000 2.321 309 L HA 0.418 4.758 4.340 0.000 0.000 0.272 309 L C -0.704 176.135 176.870 -0.051 0.000 1.050 309 L CA -1.101 53.717 54.840 -0.037 0.000 0.893 309 L CB 0.979 43.022 42.059 -0.027 0.000 1.272 309 L HN -0.015 nan 8.230 nan 0.000 0.435 310 V N 4.164 124.042 119.914 -0.059 0.000 2.617 310 V HA 0.613 4.733 4.120 0.000 0.000 0.298 310 V C -0.619 175.451 176.094 -0.040 0.000 1.048 310 V CA -0.592 61.666 62.300 -0.069 0.000 0.964 310 V CB 1.637 33.389 31.823 -0.117 0.000 1.004 310 V HN 0.864 nan 8.190 nan 0.000 0.466 311 K N 4.457 124.834 120.400 -0.038 0.000 2.426 311 K HA 0.730 5.050 4.320 0.000 0.000 0.254 311 K C -2.030 174.553 176.600 -0.027 0.000 0.936 311 K CA -0.617 55.651 56.287 -0.032 0.000 0.801 311 K CB 2.138 34.617 32.500 -0.035 0.000 1.139 311 K HN 0.688 nan 8.250 nan 0.000 0.424 312 V N 5.322 125.220 119.914 -0.027 0.000 2.680 312 V HA 0.513 4.633 4.120 0.000 0.000 0.309 312 V C -0.594 175.461 176.094 -0.066 0.000 1.052 312 V CA -0.972 61.313 62.300 -0.024 0.000 0.908 312 V CB 1.903 33.730 31.823 0.007 0.000 1.001 312 V HN 0.692 nan 8.190 nan 0.000 0.431 313 I N 3.409 123.922 120.570 -0.095 0.000 2.465 313 I HA 0.818 4.988 4.170 0.000 0.000 0.291 313 I C 0.096 176.072 176.117 -0.233 0.000 1.014 313 I CA -0.369 60.812 61.300 -0.198 0.000 1.093 313 I CB 1.583 39.434 38.000 -0.248 0.000 1.267 313 I HN 0.747 nan 8.210 nan 0.000 0.431 314 A N 5.908 128.558 122.820 -0.284 0.000 2.475 314 A HA 0.795 5.115 4.320 0.000 0.000 0.301 314 A C -1.895 175.536 177.584 -0.255 0.000 1.059 314 A CA -0.537 51.370 52.037 -0.216 0.000 0.710 314 A CB 1.063 20.032 19.000 -0.053 0.000 1.288 314 A HN 0.623 nan 8.150 nan 0.000 0.408 315 W N 0.265 121.503 121.300 -0.103 0.000 2.509 315 W HA 0.685 5.345 4.660 0.000 0.000 0.351 315 W C -0.482 176.066 176.519 0.049 0.000 1.107 315 W CA 0.032 57.313 57.345 -0.107 0.000 1.264 315 W CB 1.036 30.261 29.460 -0.391 0.000 1.312 315 W HN 0.709 nan 8.180 nan 0.000 0.608 316 Y N -1.167 119.253 120.300 0.200 0.000 2.482 316 Y HA 0.278 4.828 4.550 0.000 0.000 0.334 316 Y C -0.819 175.194 175.900 0.188 0.000 1.091 316 Y CA -1.910 56.279 58.100 0.148 0.000 1.027 316 Y CB 0.895 39.422 38.460 0.112 0.000 1.306 316 Y HN 0.387 nan 8.280 nan 0.000 0.446 317 D N 4.560 125.130 120.400 0.283 0.000 2.498 317 D HA 0.062 4.702 4.640 0.000 0.000 0.229 317 D C 0.356 176.806 176.300 0.250 0.000 1.188 317 D CA 0.675 54.812 54.000 0.228 0.000 1.028 317 D CB -0.082 40.899 40.800 0.302 0.000 1.087 317 D HN 0.784 nan 8.370 nan 0.000 0.510 318 N N 3.297 122.067 118.700 0.117 0.000 1.315 318 N HA -0.346 4.394 4.740 0.000 0.000 0.122 318 N C 0.921 176.582 175.510 0.252 0.000 0.214 318 N CA 2.538 55.679 53.050 0.152 0.000 1.130 318 N CB -0.444 38.073 38.487 0.049 0.000 1.059 318 N HN 0.553 nan 8.380 nan 0.000 1.014 319 E N -1.157 119.193 120.200 0.251 0.000 2.447 319 E HA 0.110 4.460 4.350 0.000 0.000 0.204 319 E C 1.632 178.424 176.600 0.320 0.000 0.977 319 E CA -0.207 56.358 56.400 0.275 0.000 0.950 319 E CB -0.083 29.759 29.700 0.236 0.000 0.975 319 E HN 0.496 nan 8.360 nan 0.000 0.496 320 W N 1.610 123.007 121.300 0.161 0.000 2.380 320 W HA -0.085 4.575 4.660 0.000 0.000 0.317 320 W C 1.911 178.512 176.519 0.138 0.000 1.196 320 W CA 1.977 59.399 57.345 0.128 0.000 1.307 320 W CB -0.402 29.115 29.460 0.095 0.000 1.157 320 W HN 0.209 nan 8.180 nan 0.000 0.483 321 G N -0.656 108.249 108.800 0.175 0.000 2.422 321 G HA2 -0.388 3.572 3.960 0.000 0.000 0.218 321 G HA3 -0.388 3.572 3.960 0.000 0.000 0.218 321 G C 1.273 176.178 174.900 0.008 0.000 1.146 321 G CA 1.153 46.290 45.100 0.062 0.000 0.769 321 G HN 0.420 nan 8.290 nan 0.000 0.547 322 Y N 2.184 122.480 120.300 -0.006 0.000 2.097 322 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 322 Y C 3.094 178.949 175.900 -0.074 0.000 1.152 322 Y CA 1.969 60.059 58.100 -0.016 0.000 1.136 322 Y CB -0.399 38.084 38.460 0.039 0.000 0.975 322 Y HN 0.219 nan 8.280 nan 0.000 0.498 323 S N -0.087 115.573 115.700 -0.066 0.000 2.400 323 S HA -0.271 4.200 4.470 0.000 0.000 0.232 323 S C 1.835 176.216 174.600 -0.364 0.000 1.025 323 S CA 1.441 59.523 58.200 -0.196 0.000 0.993 323 S CB -0.375 62.711 63.200 -0.190 0.000 0.808 323 S HN 0.472 nan 8.310 nan 0.000 0.478 324 Q N 1.043 120.572 119.800 -0.452 0.000 2.119 324 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 324 Q C 2.090 177.923 176.000 -0.279 0.000 0.972 324 Q CA 1.213 56.766 55.803 -0.417 0.000 0.847 324 Q CB -0.036 28.471 28.738 -0.386 0.000 0.903 324 Q HN 0.181 nan 8.270 nan 0.000 0.433 325 R N -0.858 119.482 120.500 -0.267 0.000 2.115 325 R HA 0.035 4.375 4.340 0.000 0.000 0.226 325 R C 2.177 178.313 176.300 -0.273 0.000 1.100 325 R CA 0.763 56.718 56.100 -0.241 0.000 0.980 325 R CB -0.868 29.292 30.300 -0.233 0.000 0.875 325 R HN 0.193 nan 8.270 nan 0.000 0.445 326 V N 0.760 120.465 119.914 -0.348 0.000 2.407 326 V HA -0.178 3.942 4.120 0.000 0.000 0.248 326 V C 2.436 178.517 176.094 -0.022 0.000 1.055 326 V CA 1.425 63.600 62.300 -0.208 0.000 1.049 326 V CB -0.341 31.403 31.823 -0.132 0.000 0.662 326 V HN 0.011 nan 8.190 nan 0.000 0.455 327 V N -0.084 119.750 119.914 -0.134 0.000 2.626 327 V HA -0.203 3.917 4.120 0.000 0.000 0.252 327 V C 2.198 178.205 176.094 -0.144 0.000 1.067 327 V CA 1.846 64.007 62.300 -0.233 0.000 1.081 327 V CB -0.619 30.938 31.823 -0.444 0.000 0.686 327 V HN 0.573 nan 8.190 nan 0.000 0.468 328 D N -0.042 120.266 120.400 -0.153 0.000 2.097 328 D HA -0.121 4.519 4.640 0.000 0.000 0.197 328 D C 1.996 178.204 176.300 -0.153 0.000 0.984 328 D CA 1.085 55.004 54.000 -0.135 0.000 0.826 328 D CB -0.120 40.603 40.800 -0.129 0.000 0.973 328 D HN 0.358 nan 8.370 nan 0.000 0.460 329 L N 1.105 122.225 121.223 -0.172 0.000 2.056 329 L HA -0.023 4.317 4.340 0.000 0.000 0.207 329 L C 2.122 178.840 176.870 -0.253 0.000 1.078 329 L CA 1.670 56.365 54.840 -0.242 0.000 0.749 329 L CB -0.766 41.162 42.059 -0.219 0.000 0.901 329 L HN -0.057 nan 8.230 nan 0.000 0.433 330 A N -1.028 121.708 122.820 -0.139 0.000 1.972 330 A HA -0.212 4.108 4.320 0.000 0.000 0.219 330 A C 2.230 179.751 177.584 -0.104 0.000 1.169 330 A CA 1.652 53.630 52.037 -0.097 0.000 0.635 330 A CB -0.578 18.450 19.000 0.045 0.000 0.810 330 A HN 0.515 nan 8.150 nan 0.000 0.446 331 E N -0.140 120.000 120.200 -0.100 0.000 2.072 331 E HA -0.075 4.275 4.350 0.000 0.000 0.190 331 E C 1.879 178.410 176.600 -0.114 0.000 0.982 331 E CA 0.739 57.091 56.400 -0.080 0.000 0.803 331 E CB -0.305 29.355 29.700 -0.067 0.000 0.755 331 E HN 0.533 nan 8.360 nan 0.000 0.453 332 L N -0.195 120.915 121.223 -0.188 0.000 2.012 332 L HA -0.231 4.109 4.340 0.000 0.000 0.210 332 L C 2.216 178.923 176.870 -0.273 0.000 1.073 332 L CA 1.675 56.365 54.840 -0.251 0.000 0.748 332 L CB -0.578 41.236 42.059 -0.409 0.000 0.891 332 L HN 0.276 nan 8.230 nan 0.000 0.431 333 A N -0.102 122.501 122.820 -0.362 0.000 1.873 333 A HA -0.281 4.039 4.320 0.000 0.000 0.218 333 A C 2.471 180.063 177.584 0.015 0.000 1.193 333 A CA 2.195 54.127 52.037 -0.175 0.000 0.629 333 A CB -1.072 17.840 19.000 -0.147 0.000 0.826 333 A HN 0.591 nan 8.150 nan 0.000 0.447 334 A N -0.368 122.434 122.820 -0.030 0.000 1.884 334 A HA -0.274 4.046 4.320 0.000 0.000 0.219 334 A C 2.241 179.831 177.584 0.010 0.000 1.197 334 A CA 2.123 54.158 52.037 -0.003 0.000 0.637 334 A CB -0.575 18.413 19.000 -0.019 0.000 0.827 334 A HN 0.566 nan 8.150 nan 0.000 0.450 335 R N -0.772 119.726 120.500 -0.004 0.000 2.096 335 R HA -0.063 4.277 4.340 0.000 0.000 0.235 335 R C 1.080 177.401 176.300 0.035 0.000 1.127 335 R CA 1.414 57.518 56.100 0.007 0.000 0.968 335 R CB -0.058 30.239 30.300 -0.005 0.000 0.861 335 R HN 0.254 nan 8.270 nan 0.000 0.440 336 K N 0.069 120.521 120.400 0.087 0.000 2.410 336 K HA 0.159 4.479 4.320 0.000 0.000 0.200 336 K C 0.194 176.870 176.600 0.126 0.000 1.023 336 K CA 0.027 56.405 56.287 0.152 0.000 1.149 336 K CB 0.829 33.528 32.500 0.331 0.000 0.859 336 K HN -0.073 nan 8.250 nan 0.000 0.514 337 S N 0.634 116.372 115.700 0.063 0.000 2.564 337 S HA 0.339 4.809 4.470 0.000 0.000 0.278 337 S C 0.755 175.142 174.600 -0.355 0.000 1.333 337 S CA -0.389 57.736 58.200 -0.126 0.000 1.048 337 S CB 0.470 63.678 63.200 0.014 0.000 0.900 337 S HN 0.424 nan 8.310 nan 0.000 0.505 338 G N 0.000 108.340 108.800 -0.766 0.000 5.446 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 338 G CA 0.000 44.853 45.100 -0.411 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925