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 3dxk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGRLPACVVD CGTGYTKLGY AGNTEPQFII PSCIAIKESX XXXXXXXXXV DATA SEQUENCE MKGVDDLDFF IGDEAIEKPT YATKWPIRHG IVEDWDLMER FMEQVIFKYL DATA SEQUENCE RAEPEDHYFL LTEPPLNTPE NREYTAEIMF ESFNVPGLYI AVQAVLALAA DATA SEQUENCE SWTSRXXXER TLTGTVIDSG DGVTHVIPVA EGYVIGSCIK HIPIAGRDIT DATA SEQUENCE YFIQQLLRDR EVGIPPEQSL ETAKAVKERY SYVCPDLVKE FNKYDTDGSK DATA SEQUENCE WIKQYTGINA ISKKXFSIDV GYERFLGPEI FFHPEFANPD FTQPISEVVD DATA SEQUENCE EVIQNCPIDV RRPLYKNIVL SGGSTMFRDF GRRLQRDLKR TVDARLKLSE DATA SEQUENCE ELSXXXXKPK PIDVQVITHH MQRYAVWFGG SMLASTPEFY QVCHTKKDYE DATA SEQUENCE EIGPSICRHN PVFGV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.299 177.584 -0.475 0.000 1.274 2 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 2 A CB 0.000 18.832 19.000 -0.280 0.000 0.831 3 G N 0.390 109.022 108.800 -0.279 0.000 2.506 3 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 3 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 3 G C 0.218 175.061 174.900 -0.095 0.000 1.425 3 G CA 0.090 45.090 45.100 -0.168 0.000 0.788 3 G HN 1.005 nan 8.290 nan 0.000 0.490 4 R N -0.841 119.621 120.500 -0.063 0.000 2.090 4 R HA 0.178 4.518 4.340 0.000 0.000 0.228 4 R C 0.253 176.528 176.300 -0.042 0.000 1.110 4 R CA 0.645 56.715 56.100 -0.050 0.000 0.973 4 R CB -0.287 29.988 30.300 -0.042 0.000 0.869 4 R HN 0.400 nan 8.270 nan 0.000 0.440 5 L N 3.108 124.305 121.223 -0.043 0.000 2.309 5 L HA 0.465 4.805 4.340 0.000 0.000 0.282 5 L C -2.005 174.924 176.870 0.098 0.000 1.036 5 L CA -2.509 52.321 54.840 -0.017 0.000 0.806 5 L CB 1.426 43.373 42.059 -0.186 0.000 1.220 5 L HN 0.118 nan 8.230 nan 0.000 0.429 6 P HA 0.247 nan 4.420 nan 0.000 0.277 6 P C -0.748 176.796 177.300 0.407 0.000 1.240 6 P CA -0.476 62.765 63.100 0.235 0.000 0.798 6 P CB 1.188 32.992 31.700 0.174 0.000 0.979 7 A N 1.670 124.659 122.820 0.281 0.000 2.366 7 A HA 0.292 4.612 4.320 0.000 0.000 0.249 7 A C 0.195 177.758 177.584 -0.036 0.000 1.084 7 A CA -0.344 51.800 52.037 0.178 0.000 0.794 7 A CB -0.214 18.836 19.000 0.083 0.000 1.034 7 A HN 0.665 nan 8.150 nan 0.000 0.491 8 C N 1.100 120.180 119.300 -0.366 0.000 2.388 8 C HA 0.539 4.999 4.460 0.000 0.000 0.362 8 C C 0.202 174.963 174.990 -0.381 0.000 1.266 8 C CA -0.437 58.196 59.018 -0.643 0.000 2.028 8 C CB -0.001 26.949 27.740 -1.316 0.000 2.440 8 C HN 0.541 nan 8.230 nan 0.000 0.547 9 V N 4.624 124.404 119.914 -0.225 0.000 2.378 9 V HA 0.497 4.617 4.120 0.000 0.000 0.288 9 V C -0.340 175.827 176.094 0.122 0.000 1.016 9 V CA -0.292 61.919 62.300 -0.149 0.000 0.840 9 V CB 1.441 32.972 31.823 -0.488 0.000 0.994 9 V HN 0.695 nan 8.190 nan 0.000 0.431 10 V N 3.543 123.537 119.914 0.133 0.000 2.483 10 V HA 0.480 4.600 4.120 0.000 0.000 0.297 10 V C -0.850 175.370 176.094 0.211 0.000 1.027 10 V CA -0.472 61.960 62.300 0.221 0.000 0.855 10 V CB 2.035 33.975 31.823 0.195 0.000 0.995 10 V HN 0.892 nan 8.190 nan 0.000 0.424 11 D N 3.673 124.245 120.400 0.287 0.000 2.461 11 D HA 0.338 4.978 4.640 0.000 0.000 0.240 11 D C -0.516 175.896 176.300 0.185 0.000 1.094 11 D CA -0.152 53.987 54.000 0.231 0.000 0.868 11 D CB 1.075 42.066 40.800 0.317 0.000 1.062 11 D HN 0.523 nan 8.370 nan 0.000 0.530 12 C N 3.661 123.039 119.300 0.129 0.000 2.373 12 C HA 0.805 5.265 4.460 0.000 0.000 0.354 12 C C 1.108 176.133 174.990 0.058 0.000 1.249 12 C CA -0.474 58.591 59.018 0.078 0.000 1.784 12 C CB -0.072 27.678 27.740 0.016 0.000 2.408 12 C HN 0.649 nan 8.230 nan 0.000 0.542 13 G N 2.519 111.364 108.800 0.075 0.000 2.552 13 G HA2 0.458 4.418 3.960 0.000 0.000 0.324 13 G HA3 0.458 4.418 3.960 0.000 0.000 0.324 13 G C 0.744 175.667 174.900 0.039 0.000 1.217 13 G CA -0.145 45.005 45.100 0.083 0.000 0.989 13 G HN 0.586 nan 8.290 nan 0.000 0.490 14 T N 0.096 114.678 114.554 0.046 0.000 2.867 14 T HA -0.021 4.329 4.350 0.000 0.000 0.268 14 T C 2.183 176.896 174.700 0.022 0.000 1.057 14 T CA 1.835 63.944 62.100 0.014 0.000 1.136 14 T CB -0.081 68.800 68.868 0.020 0.000 0.874 14 T HN 0.600 nan 8.240 nan 0.000 0.466 15 G N -1.243 107.583 108.800 0.043 0.000 2.727 15 G HA2 0.309 4.269 3.960 0.000 0.000 0.203 15 G HA3 0.309 4.269 3.960 0.000 0.000 0.203 15 G C -0.149 174.644 174.900 -0.179 0.000 1.117 15 G CA -0.178 44.893 45.100 -0.049 0.000 0.817 15 G HN 0.414 nan 8.290 nan 0.000 0.553 16 Y N -0.219 120.159 120.300 0.131 0.000 2.545 16 Y HA 0.604 5.154 4.550 -0.000 0.000 0.348 16 Y C -0.417 175.539 175.900 0.094 0.000 1.002 16 Y CA -0.799 57.375 58.100 0.122 0.000 1.039 16 Y CB 2.341 40.875 38.460 0.123 0.000 1.271 16 Y HN -0.186 nan 8.280 nan 0.000 0.467 17 T N 2.830 117.536 114.554 0.255 0.000 2.786 17 T HA 0.417 4.767 4.350 0.000 0.000 0.283 17 T C -0.799 173.966 174.700 0.109 0.000 0.992 17 T CA -0.941 61.273 62.100 0.190 0.000 0.954 17 T CB 0.518 69.544 68.868 0.264 0.000 0.934 17 T HN 0.234 nan 8.240 nan 0.000 0.440 18 K N 3.414 123.861 120.400 0.078 0.000 2.211 18 K HA 0.685 5.005 4.320 0.000 0.000 0.275 18 K C -0.552 176.023 176.600 -0.042 0.000 1.024 18 K CA -0.557 55.651 56.287 -0.132 0.000 0.887 18 K CB 0.612 32.984 32.500 -0.213 0.000 1.084 18 K HN 0.544 nan 8.250 nan 0.000 0.463 19 L N -0.712 120.405 121.223 -0.176 0.000 2.409 19 L HA 1.007 5.348 4.340 0.000 0.000 0.262 19 L C -0.003 176.833 176.870 -0.057 0.000 0.992 19 L CA -0.735 54.125 54.840 0.033 0.000 0.817 19 L CB 2.448 44.526 42.059 0.033 0.000 1.350 19 L HN 0.593 nan 8.230 nan 0.000 0.411 20 G N 0.048 108.933 108.800 0.142 0.000 2.325 20 G HA2 0.365 4.325 3.960 0.000 0.000 0.295 20 G HA3 0.365 4.325 3.960 0.000 0.000 0.295 20 G C -2.333 172.592 174.900 0.042 0.000 1.274 20 G CA -0.738 44.413 45.100 0.085 0.000 0.857 20 G HN 0.519 nan 8.290 nan 0.000 0.499 21 Y N 0.806 121.251 120.300 0.242 0.000 2.387 21 Y HA 0.623 5.173 4.550 0.000 0.000 0.330 21 Y C 1.081 177.046 175.900 0.109 0.000 1.133 21 Y CA 0.261 58.427 58.100 0.109 0.000 1.152 21 Y CB 1.829 40.319 38.460 0.050 0.000 1.215 21 Y HN 0.792 nan 8.280 nan 0.000 0.466 22 A N 1.455 124.327 122.820 0.087 0.000 2.520 22 A HA 0.399 4.719 4.320 0.000 0.000 0.235 22 A C 1.388 178.985 177.584 0.022 0.000 1.065 22 A CA 0.899 52.884 52.037 -0.086 0.000 0.764 22 A CB -0.889 18.004 19.000 -0.179 0.000 1.002 22 A HN 1.502 nan 8.150 nan 0.000 0.502 23 G N 1.372 110.155 108.800 -0.030 0.000 2.234 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.235 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.235 23 G C 0.303 175.274 174.900 0.117 0.000 0.997 23 G CA 0.233 45.353 45.100 0.033 0.000 0.623 23 G HN 0.830 nan 8.290 nan 0.000 0.514 24 N N 0.044 118.870 118.700 0.209 0.000 2.434 24 N HA 0.510 5.251 4.740 0.000 0.000 0.266 24 N C 1.095 176.845 175.510 0.400 0.000 1.223 24 N CA 0.598 53.810 53.050 0.270 0.000 0.972 24 N CB 1.046 39.712 38.487 0.297 0.000 1.207 24 N HN 0.103 nan 8.380 nan 0.000 0.525 25 T N -0.060 114.695 114.554 0.335 0.000 2.953 25 T HA 0.073 4.424 4.350 0.000 0.000 0.247 25 T C 0.309 175.232 174.700 0.371 0.000 1.029 25 T CA 0.745 63.073 62.100 0.381 0.000 1.144 25 T CB 0.227 69.186 68.868 0.150 0.000 0.870 25 T HN 0.357 nan 8.240 nan 0.000 0.446 26 E N 1.224 121.510 120.200 0.144 0.000 2.222 26 E HA 0.403 4.753 4.350 0.000 0.000 0.267 26 E C -2.635 173.694 176.600 -0.451 0.000 0.963 26 E CA -2.528 53.832 56.400 -0.067 0.000 0.837 26 E CB 1.022 30.654 29.700 -0.114 0.000 1.183 26 E HN 0.070 nan 8.360 nan 0.000 0.403 27 P HA 0.127 nan 4.420 nan 0.000 0.274 27 P C 0.241 177.093 177.300 -0.747 0.000 1.237 27 P CA -0.063 62.145 63.100 -1.486 0.000 0.793 27 P CB 0.715 31.472 31.700 -1.572 0.000 0.977 28 Q N 0.180 119.635 119.800 -0.574 0.000 2.187 28 Q HA 0.185 4.525 4.340 0.000 0.000 0.199 28 Q C -0.273 175.232 176.000 -0.825 0.000 0.957 28 Q CA 1.347 56.821 55.803 -0.548 0.000 0.857 28 Q CB -0.095 28.424 28.738 -0.365 0.000 0.929 28 Q HN 0.439 nan 8.270 nan 0.000 0.453 29 F N -1.023 118.743 119.950 -0.307 0.000 2.588 29 F HA 0.511 5.038 4.527 0.000 0.000 0.310 29 F C -0.727 174.863 175.800 -0.350 0.000 1.082 29 F CA -0.968 56.872 58.000 -0.267 0.000 0.929 29 F CB 1.774 40.633 39.000 -0.235 0.000 1.254 29 F HN -0.305 nan 8.300 nan 0.000 0.455 30 I N 5.063 125.575 120.570 -0.096 0.000 2.493 30 I HA 0.439 4.609 4.170 0.000 0.000 0.279 30 I C -0.948 175.184 176.117 0.025 0.000 1.045 30 I CA -0.415 60.794 61.300 -0.152 0.000 1.106 30 I CB 1.172 38.979 38.000 -0.322 0.000 1.216 30 I HN 0.462 nan 8.210 nan 0.000 0.459 31 I N 3.381 123.997 120.570 0.077 0.000 2.740 31 I HA 0.713 4.883 4.170 0.000 0.000 0.303 31 I C -2.791 173.466 176.117 0.234 0.000 1.044 31 I CA -2.894 58.479 61.300 0.122 0.000 1.064 31 I CB 2.167 40.106 38.000 -0.102 0.000 1.249 31 I HN 0.118 nan 8.210 nan 0.000 0.433 32 P HA 0.062 nan 4.420 nan 0.000 0.263 32 P C -0.336 176.938 177.300 -0.044 0.000 1.195 32 P CA 0.169 63.240 63.100 -0.047 0.000 0.762 32 P CB 0.590 32.261 31.700 -0.048 0.000 0.799 33 S N 2.143 117.802 115.700 -0.069 0.000 3.593 33 S HA 0.115 4.585 4.470 0.000 0.000 0.224 33 S C 0.604 174.907 174.600 -0.495 0.000 1.333 33 S CA -0.293 57.758 58.200 -0.248 0.000 1.164 33 S CB -1.350 61.747 63.200 -0.172 0.000 1.281 33 S HN 0.571 nan 8.310 nan 0.000 0.457 34 C N 0.041 118.994 119.300 -0.578 0.000 2.802 34 C HA 0.871 5.332 4.460 0.000 0.000 0.307 34 C C -0.505 174.270 174.990 -0.360 0.000 1.222 34 C CA -1.404 57.063 59.018 -0.918 0.000 1.580 34 C CB 0.561 27.104 27.740 -1.996 0.000 2.119 34 C HN 0.567 nan 8.230 nan 0.000 0.479 35 I N 2.039 122.413 120.570 -0.328 0.000 2.582 35 I HA 0.710 4.880 4.170 0.000 0.000 0.292 35 I C -0.259 175.809 176.117 -0.081 0.000 1.066 35 I CA -0.509 60.738 61.300 -0.088 0.000 1.053 35 I CB 1.909 39.868 38.000 -0.068 0.000 1.241 35 I HN 1.154 nan 8.210 nan 0.000 0.421 36 A N 8.346 131.200 122.820 0.056 0.000 2.292 36 A HA 0.777 5.097 4.320 0.000 0.000 0.319 36 A C -0.480 177.278 177.584 0.289 0.000 1.206 36 A CA -0.589 51.529 52.037 0.134 0.000 0.835 36 A CB 0.637 19.712 19.000 0.125 0.000 1.164 36 A HN 0.770 nan 8.150 nan 0.000 0.505 37 I N -1.183 119.579 120.570 0.320 0.000 3.445 37 I HA 0.688 4.858 4.170 0.000 0.000 0.303 37 I C -0.767 175.569 176.117 0.365 0.000 1.129 37 I CA -1.317 60.214 61.300 0.385 0.000 0.989 37 I CB 1.794 39.902 38.000 0.180 0.000 1.314 37 I HN 0.232 nan 8.210 nan 0.000 0.488 38 K N 2.077 122.603 120.400 0.210 0.000 2.235 38 K HA 0.437 4.757 4.320 0.000 0.000 0.266 38 K C -1.252 175.365 176.600 0.028 0.000 0.980 38 K CA -0.232 56.069 56.287 0.023 0.000 0.849 38 K CB 1.440 33.924 32.500 -0.028 0.000 1.098 38 K HN 0.811 nan 8.250 nan 0.000 0.445 39 E N 1.083 121.285 120.200 0.003 0.000 2.313 39 E HA 0.626 4.976 4.350 0.000 0.000 0.280 39 E C -0.896 175.702 176.600 -0.003 0.000 0.898 39 E CA -0.802 55.603 56.400 0.009 0.000 0.803 39 E CB 1.344 31.059 29.700 0.024 0.000 1.286 39 E HN 0.629 nan 8.360 nan 0.000 0.401 52 M N 4.672 124.279 119.600 0.011 0.000 2.228 52 M HA 0.489 4.969 4.480 0.000 0.000 0.351 52 M C -0.025 176.282 176.300 0.011 0.000 1.233 52 M CA 0.289 55.598 55.300 0.015 0.000 1.129 52 M CB 0.966 33.579 32.600 0.022 0.000 1.604 52 M HN 0.758 nan 8.290 nan 0.000 0.457 53 K N 1.187 121.594 120.400 0.011 0.000 2.508 53 K HA 0.819 5.139 4.320 0.000 0.000 0.260 53 K C 0.180 176.783 176.600 0.006 0.000 0.949 53 K CA -0.441 55.850 56.287 0.007 0.000 0.834 53 K CB 1.807 34.309 32.500 0.004 0.000 1.365 53 K HN 0.716 nan 8.250 nan 0.000 0.437 54 G N 0.686 109.487 108.800 0.002 0.000 2.601 54 G HA2 -0.314 3.646 3.960 0.000 0.000 0.306 54 G HA3 -0.314 3.646 3.960 0.000 0.000 0.306 54 G C 0.063 174.963 174.900 -0.001 0.000 1.172 54 G CA 0.260 45.360 45.100 -0.001 0.000 0.966 54 G HN 0.820 nan 8.290 nan 0.000 0.542 55 V N 2.106 122.019 119.914 -0.001 0.000 2.991 55 V HA 0.246 4.366 4.120 0.000 0.000 0.355 55 V C 1.007 177.107 176.094 0.011 0.000 1.384 55 V CA 0.707 63.005 62.300 -0.003 0.000 1.171 55 V CB 0.871 32.681 31.823 -0.021 0.000 1.190 55 V HN 0.599 nan 8.190 nan 0.000 0.540 56 D N 1.538 121.953 120.400 0.025 0.000 2.219 56 D HA -0.172 4.468 4.640 0.000 0.000 0.205 56 D C 1.805 178.154 176.300 0.081 0.000 0.970 56 D CA 1.622 55.650 54.000 0.046 0.000 0.851 56 D CB 0.043 40.867 40.800 0.040 0.000 0.943 56 D HN 0.658 nan 8.370 nan 0.000 0.488 57 D N 0.944 121.391 120.400 0.080 0.000 2.218 57 D HA -0.155 4.485 4.640 0.000 0.000 0.204 57 D C 1.974 178.414 176.300 0.233 0.000 0.976 57 D CA 0.461 54.539 54.000 0.129 0.000 0.853 57 D CB -0.420 40.433 40.800 0.088 0.000 0.939 57 D HN 0.289 nan 8.370 nan 0.000 0.481 58 L N 0.229 121.518 121.223 0.111 0.000 2.591 58 L HA 0.063 4.403 4.340 0.000 0.000 0.228 58 L C 0.783 177.512 176.870 -0.235 0.000 1.133 58 L CA -0.012 54.815 54.840 -0.022 0.000 0.880 58 L CB -0.127 41.868 42.059 -0.106 0.000 1.033 58 L HN -0.170 nan 8.230 nan 0.000 0.450 59 D N 1.367 121.754 120.400 -0.021 0.000 2.551 59 D HA 0.207 4.847 4.640 0.000 0.000 0.223 59 D C -0.495 175.873 176.300 0.114 0.000 1.144 59 D CA -0.036 53.955 54.000 -0.015 0.000 1.025 59 D CB -0.242 40.639 40.800 0.135 0.000 1.085 59 D HN 0.094 nan 8.370 nan 0.000 0.506 60 F N -0.087 119.705 119.950 -0.263 0.000 2.779 60 F HA 0.695 5.222 4.527 0.000 0.000 0.316 60 F C -1.816 173.572 175.800 -0.686 0.000 1.164 60 F CA -1.533 56.307 58.000 -0.267 0.000 0.924 60 F CB 0.863 39.818 39.000 -0.075 0.000 1.348 60 F HN -0.172 nan 8.300 nan 0.000 0.467 61 F N 1.508 121.529 119.950 0.119 0.000 2.613 61 F HA 0.790 5.317 4.527 0.000 0.000 0.314 61 F C -0.307 175.569 175.800 0.128 0.000 1.075 61 F CA -1.078 56.926 58.000 0.007 0.000 0.945 61 F CB 2.343 41.221 39.000 -0.203 0.000 1.310 61 F HN 0.733 nan 8.300 nan 0.000 0.467 62 I N -0.816 119.909 120.570 0.259 0.000 3.042 62 I HA 1.013 5.183 4.170 0.000 0.000 0.310 62 I C 0.270 176.420 176.117 0.056 0.000 1.117 62 I CA -0.705 60.675 61.300 0.133 0.000 1.003 62 I CB 1.788 39.768 38.000 -0.034 0.000 1.228 62 I HN 0.878 nan 8.210 nan 0.000 0.443 63 G N 2.741 111.556 108.800 0.024 0.000 2.569 63 G HA2 -0.260 3.701 3.960 0.000 0.000 0.259 63 G HA3 -0.260 3.701 3.960 0.000 0.000 0.259 63 G C 0.299 175.199 174.900 -0.001 0.000 1.263 63 G CA 0.562 45.654 45.100 -0.014 0.000 0.928 63 G HN 0.875 nan 8.290 nan 0.000 0.572 64 D N 0.596 121.016 120.400 0.033 0.000 2.126 64 D HA -0.124 4.516 4.640 0.000 0.000 0.190 64 D C 2.095 178.407 176.300 0.020 0.000 1.001 64 D CA 1.811 55.839 54.000 0.048 0.000 0.841 64 D CB -0.263 40.579 40.800 0.071 0.000 0.949 64 D HN 0.723 nan 8.370 nan 0.000 0.446 65 E N 0.383 120.600 120.200 0.027 0.000 2.333 65 E HA -0.140 4.210 4.350 0.000 0.000 0.200 65 E C 1.721 178.260 176.600 -0.101 0.000 1.010 65 E CA 0.779 57.158 56.400 -0.034 0.000 0.841 65 E CB -0.002 29.727 29.700 0.049 0.000 0.757 65 E HN 0.248 nan 8.360 nan 0.000 0.508 66 A N 0.089 122.894 122.820 -0.024 0.000 2.220 66 A HA 0.113 4.433 4.320 0.000 0.000 0.211 66 A C 1.845 179.404 177.584 -0.042 0.000 1.176 66 A CA -0.133 51.884 52.037 -0.033 0.000 0.834 66 A CB 0.051 19.053 19.000 0.003 0.000 0.868 66 A HN 0.095 nan 8.150 nan 0.000 0.488 67 I N 0.205 120.763 120.570 -0.020 0.000 2.439 67 I HA -0.154 4.016 4.170 0.000 0.000 0.251 67 I C 1.799 177.945 176.117 0.049 0.000 1.139 67 I CA 1.516 62.836 61.300 0.033 0.000 1.438 67 I CB 0.013 38.059 38.000 0.077 0.000 1.085 67 I HN 0.441 nan 8.210 nan 0.000 0.427 68 E N -0.437 119.774 120.200 0.017 0.000 2.562 68 E HA 0.114 4.465 4.350 0.000 0.000 0.214 68 E C 0.247 176.856 176.600 0.015 0.000 0.979 68 E CA -0.274 56.141 56.400 0.025 0.000 1.002 68 E CB -0.308 29.404 29.700 0.020 0.000 1.048 68 E HN -0.079 nan 8.360 nan 0.000 0.488 69 K N 2.872 123.265 120.400 -0.011 0.000 2.405 69 K HA 0.003 4.324 4.320 0.000 0.000 0.273 69 K C -1.704 174.983 176.600 0.146 0.000 1.116 69 K CA -0.786 55.515 56.287 0.023 0.000 1.155 69 K CB 0.195 32.660 32.500 -0.058 0.000 0.858 69 K HN 0.027 nan 8.250 nan 0.000 0.477 70 P HA -0.226 nan 4.420 nan 0.000 0.210 70 P C 1.183 178.519 177.300 0.059 0.000 1.151 70 P CA 1.768 64.910 63.100 0.070 0.000 0.949 70 P CB 0.078 31.805 31.700 0.045 0.000 0.786 71 T N -2.592 111.974 114.554 0.020 0.000 3.317 71 T HA 0.024 4.375 4.350 0.000 0.000 0.250 71 T C -0.275 174.255 174.700 -0.283 0.000 1.106 71 T CA -0.001 62.013 62.100 -0.143 0.000 0.986 71 T CB -1.031 67.696 68.868 -0.235 0.000 1.010 71 T HN -0.077 nan 8.240 nan 0.000 0.560 72 Y N 0.553 120.877 120.300 0.040 0.000 2.429 72 Y HA 0.663 5.213 4.550 0.000 0.000 0.342 72 Y C 0.228 176.158 175.900 0.050 0.000 1.004 72 Y CA -1.517 56.622 58.100 0.065 0.000 1.075 72 Y CB 1.690 40.211 38.460 0.102 0.000 1.214 72 Y HN 0.110 nan 8.280 nan 0.000 0.455 73 A N 1.771 124.710 122.820 0.198 0.000 2.274 73 A HA 0.574 4.894 4.320 0.000 0.000 0.309 73 A C -0.352 177.299 177.584 0.112 0.000 1.226 73 A CA -0.601 51.511 52.037 0.126 0.000 0.853 73 A CB 0.054 19.105 19.000 0.086 0.000 1.146 73 A HN 0.708 nan 8.150 nan 0.000 0.518 74 T N 4.522 119.126 114.554 0.084 0.000 2.749 74 T HA 0.351 4.701 4.350 0.000 0.000 0.295 74 T C 0.033 174.716 174.700 -0.029 0.000 0.936 74 T CA -0.246 61.854 62.100 -0.001 0.000 1.060 74 T CB 0.299 69.182 68.868 0.025 0.000 0.904 74 T HN 0.548 nan 8.240 nan 0.000 0.500 75 K N 2.285 122.581 120.400 -0.173 0.000 2.221 75 K HA 0.435 4.755 4.320 0.000 0.000 0.243 75 K C -1.156 175.210 176.600 -0.390 0.000 0.968 75 K CA -0.741 55.473 56.287 -0.121 0.000 0.846 75 K CB 1.894 34.345 32.500 -0.082 0.000 1.141 75 K HN 0.602 nan 8.250 nan 0.000 0.434 76 W N 2.139 123.370 121.300 -0.114 0.000 2.466 76 W HA 0.317 4.978 4.660 0.001 0.000 0.303 76 W C -1.709 174.685 176.519 -0.208 0.000 0.999 76 W CA -1.736 55.508 57.345 -0.168 0.000 1.437 76 W CB 1.075 30.441 29.460 -0.156 0.000 1.274 76 W HN 0.505 nan 8.180 nan 0.000 0.417 77 P HA -0.126 nan 4.420 nan 0.000 0.218 77 P C 0.061 177.217 177.300 -0.241 0.000 1.148 77 P CA 1.490 64.451 63.100 -0.231 0.000 0.822 77 P CB 0.532 32.026 31.700 -0.344 0.000 0.784 78 I N -0.077 120.375 120.570 -0.197 0.000 2.355 78 I HA 0.303 4.473 4.170 0.000 0.000 0.288 78 I C 0.205 176.238 176.117 -0.140 0.000 0.999 78 I CA -0.940 60.248 61.300 -0.187 0.000 1.163 78 I CB 1.395 39.283 38.000 -0.186 0.000 1.316 78 I HN -0.296 nan 8.210 nan 0.000 0.454 79 R N 4.782 125.172 120.500 -0.183 0.000 2.637 79 R HA 0.411 4.752 4.340 0.000 0.000 0.291 79 R C 0.005 176.158 176.300 -0.245 0.000 0.963 79 R CA -1.032 54.874 56.100 -0.323 0.000 0.901 79 R CB 0.756 30.777 30.300 -0.465 0.000 1.160 79 R HN 0.593 nan 8.270 nan 0.000 0.457 80 H N 0.752 119.813 119.070 -0.016 0.000 2.690 80 H HA -0.218 4.338 4.556 0.001 0.000 0.309 80 H C 1.053 176.397 175.328 0.027 0.000 1.138 80 H CA 1.216 57.271 56.048 0.013 0.000 1.142 80 H CB -1.530 28.230 29.762 -0.002 0.000 1.410 80 H HN 1.076 nan 8.280 nan 0.000 0.409 81 G N -1.178 107.669 108.800 0.079 0.000 2.184 81 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 81 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 81 G C 0.172 175.080 174.900 0.014 0.000 0.975 81 G CA 0.410 45.535 45.100 0.042 0.000 0.642 81 G HN 0.498 nan 8.290 nan 0.000 0.536 82 I N 0.706 121.279 120.570 0.005 0.000 2.509 82 I HA 0.519 4.689 4.170 0.000 0.000 0.293 82 I C 0.591 176.640 176.117 -0.113 0.000 1.020 82 I CA -0.919 60.376 61.300 -0.008 0.000 1.088 82 I CB 2.155 40.191 38.000 0.061 0.000 1.267 82 I HN -0.020 nan 8.210 nan 0.000 0.430 83 V N 7.554 127.328 119.914 -0.233 0.000 2.493 83 V HA 0.053 4.173 4.120 0.000 0.000 0.292 83 V C 0.936 176.766 176.094 -0.439 0.000 1.016 83 V CA 0.269 62.242 62.300 -0.545 0.000 1.097 83 V CB 0.118 31.174 31.823 -1.279 0.000 0.947 83 V HN 0.696 nan 8.190 nan 0.000 0.479 84 E N 2.387 122.378 120.200 -0.349 0.000 2.498 84 E HA 0.151 4.501 4.350 0.000 0.000 0.203 84 E C -0.045 176.439 176.600 -0.193 0.000 1.013 84 E CA 0.163 56.450 56.400 -0.188 0.000 0.927 84 E CB 0.662 30.293 29.700 -0.115 0.000 1.012 84 E HN 0.728 nan 8.360 nan 0.000 0.482 85 D N -0.867 119.324 120.400 -0.348 0.000 2.337 85 D HA 0.078 4.718 4.640 0.000 0.000 0.238 85 D C -0.022 176.112 176.300 -0.276 0.000 1.331 85 D CA -0.404 53.469 54.000 -0.212 0.000 0.967 85 D CB -0.265 40.447 40.800 -0.147 0.000 1.382 85 D HN -0.142 nan 8.370 nan 0.000 0.549 86 W N 1.607 122.860 121.300 -0.078 0.000 2.425 86 W HA -0.050 4.610 4.660 -0.000 0.000 0.277 86 W C 1.706 178.186 176.519 -0.064 0.000 1.231 86 W CA 0.284 57.584 57.345 -0.075 0.000 1.248 86 W CB 0.170 29.556 29.460 -0.124 0.000 1.117 86 W HN 0.332 nan 8.180 nan 0.000 0.568 87 D N -0.083 120.379 120.400 0.103 0.000 2.097 87 D HA -0.146 4.494 4.640 0.000 0.000 0.195 87 D C 2.143 178.427 176.300 -0.027 0.000 0.989 87 D CA 1.245 55.267 54.000 0.036 0.000 0.827 87 D CB -0.630 40.175 40.800 0.009 0.000 0.966 87 D HN 0.001 nan 8.370 nan 0.000 0.456 88 L N 0.146 121.321 121.223 -0.080 0.000 2.093 88 L HA -0.056 4.284 4.340 0.000 0.000 0.208 88 L C 2.218 179.013 176.870 -0.125 0.000 1.085 88 L CA 1.032 55.784 54.840 -0.147 0.000 0.755 88 L CB -0.759 41.201 42.059 -0.165 0.000 0.904 88 L HN 0.043 nan 8.230 nan 0.000 0.435 89 M N -0.382 119.145 119.600 -0.122 0.000 2.132 89 M HA -0.195 4.285 4.480 0.000 0.000 0.263 89 M C 2.225 178.580 176.300 0.092 0.000 1.065 89 M CA 1.570 56.817 55.300 -0.088 0.000 1.122 89 M CB -0.404 32.062 32.600 -0.224 0.000 1.365 89 M HN 0.317 nan 8.290 nan 0.000 0.411 90 E N -0.651 119.626 120.200 0.127 0.000 2.110 90 E HA -0.231 4.119 4.350 0.000 0.000 0.193 90 E C 2.067 178.798 176.600 0.218 0.000 0.988 90 E CA 1.264 57.790 56.400 0.210 0.000 0.804 90 E CB 0.039 29.835 29.700 0.161 0.000 0.745 90 E HN 0.521 nan 8.360 nan 0.000 0.458 91 R N -0.663 119.875 120.500 0.062 0.000 2.073 91 R HA -0.071 4.269 4.340 0.000 0.000 0.229 91 R C 2.254 178.568 176.300 0.023 0.000 1.120 91 R CA 1.107 57.189 56.100 -0.029 0.000 0.967 91 R CB -0.391 29.595 30.300 -0.522 0.000 0.862 91 R HN 0.205 nan 8.270 nan 0.000 0.436 92 F N 1.308 121.155 119.950 -0.172 0.000 2.120 92 F HA -0.271 4.256 4.527 0.000 0.000 0.300 92 F C 2.181 177.995 175.800 0.024 0.000 1.095 92 F CA 1.529 59.477 58.000 -0.087 0.000 1.249 92 F CB 0.009 38.931 39.000 -0.130 0.000 0.995 92 F HN -0.065 nan 8.300 nan 0.000 0.480 93 M N 0.048 119.755 119.600 0.179 0.000 2.175 93 M HA -0.185 4.295 4.480 0.000 0.000 0.264 93 M C 2.079 178.337 176.300 -0.070 0.000 1.063 93 M CA 1.451 56.761 55.300 0.016 0.000 1.119 93 M CB -1.184 31.422 32.600 0.010 0.000 1.377 93 M HN 0.266 nan 8.290 nan 0.000 0.415 94 E N -0.111 120.194 120.200 0.174 0.000 2.070 94 E HA -0.247 4.103 4.350 0.000 0.000 0.197 94 E C 2.044 178.789 176.600 0.241 0.000 1.004 94 E CA 1.381 57.971 56.400 0.318 0.000 0.805 94 E CB -0.049 29.900 29.700 0.415 0.000 0.744 94 E HN 0.609 nan 8.360 nan 0.000 0.451 95 Q N -0.160 119.729 119.800 0.148 0.000 2.187 95 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 95 Q C 2.360 178.388 176.000 0.048 0.000 0.957 95 Q CA 0.648 56.495 55.803 0.075 0.000 0.857 95 Q CB 0.262 29.047 28.738 0.077 0.000 0.929 95 Q HN 0.168 nan 8.270 nan 0.000 0.453 96 V N 1.329 121.191 119.914 -0.087 0.000 2.287 96 V HA -0.274 3.847 4.120 0.000 0.000 0.248 96 V C 2.123 178.171 176.094 -0.076 0.000 1.053 96 V CA 1.674 63.904 62.300 -0.117 0.000 1.027 96 V CB -0.370 31.342 31.823 -0.185 0.000 0.646 96 V HN 0.323 nan 8.190 nan 0.000 0.447 97 I N -1.474 119.023 120.570 -0.121 0.000 2.235 97 I HA -0.149 4.021 4.170 0.000 0.000 0.241 97 I C 2.111 178.040 176.117 -0.313 0.000 1.085 97 I CA 1.750 62.907 61.300 -0.238 0.000 1.378 97 I CB -0.250 37.497 38.000 -0.420 0.000 1.076 97 I HN 0.222 nan 8.210 nan 0.000 0.415 98 F N 0.383 120.296 119.950 -0.061 0.000 2.569 98 F HA 0.040 4.567 4.527 0.000 0.000 0.295 98 F C 2.396 178.125 175.800 -0.119 0.000 1.115 98 F CA 0.688 58.657 58.000 -0.053 0.000 1.450 98 F CB -0.022 38.961 39.000 -0.027 0.000 1.107 98 F HN -0.111 nan 8.300 nan 0.000 0.563 99 K N -1.184 119.189 120.400 -0.046 0.000 2.262 99 K HA 0.017 4.337 4.320 0.000 0.000 0.200 99 K C 1.399 177.689 176.600 -0.517 0.000 1.058 99 K CA 0.696 56.801 56.287 -0.303 0.000 0.974 99 K CB 0.049 32.278 32.500 -0.452 0.000 0.910 99 K HN 0.132 nan 8.250 nan 0.000 0.484 100 Y N 0.851 120.982 120.300 -0.281 0.000 2.222 100 Y HA 0.078 4.628 4.550 0.000 0.000 0.290 100 Y C 2.079 177.887 175.900 -0.154 0.000 1.123 100 Y CA 0.506 58.318 58.100 -0.480 0.000 1.120 100 Y CB -0.240 37.649 38.460 -0.953 0.000 1.060 100 Y HN -0.140 nan 8.280 nan 0.000 0.508 101 L N -0.127 121.118 121.223 0.038 0.000 2.083 101 L HA -0.186 4.154 4.340 0.000 0.000 0.209 101 L C 0.487 177.414 176.870 0.096 0.000 1.083 101 L CA 1.210 56.081 54.840 0.052 0.000 0.752 101 L CB -0.468 41.480 42.059 -0.185 0.000 0.899 101 L HN 0.285 nan 8.230 nan 0.000 0.433 102 R N -0.717 119.775 120.500 -0.014 0.000 3.336 102 R HA -0.144 4.196 4.340 0.000 0.000 0.260 102 R C -0.246 176.043 176.300 -0.018 0.000 1.032 102 R CA 0.300 56.390 56.100 -0.016 0.000 0.693 102 R CB -2.013 28.314 30.300 0.044 0.000 1.134 102 R HN 0.366 nan 8.270 nan 0.000 0.433 103 A N 1.238 123.975 122.820 -0.138 0.000 2.318 103 A HA 0.429 4.749 4.320 0.000 0.000 0.324 103 A C 0.039 177.533 177.584 -0.149 0.000 1.170 103 A CA -0.641 51.318 52.037 -0.130 0.000 0.810 103 A CB 1.302 20.066 19.000 -0.394 0.000 1.198 103 A HN 0.256 nan 8.150 nan 0.000 0.484 104 E N 4.743 124.991 120.200 0.081 0.000 2.081 104 E HA 0.155 4.505 4.350 0.000 0.000 0.270 104 E C -1.480 175.243 176.600 0.205 0.000 1.180 104 E CA -1.866 54.587 56.400 0.087 0.000 0.926 104 E CB 0.536 30.333 29.700 0.161 0.000 1.035 104 E HN 0.376 nan 8.360 nan 0.000 0.418 105 P HA -0.246 nan 4.420 nan 0.000 0.218 105 P C 0.138 177.622 177.300 0.307 0.000 1.146 105 P CA 1.461 64.724 63.100 0.273 0.000 0.820 105 P CB 0.321 32.111 31.700 0.150 0.000 0.778 106 E N -0.617 119.724 120.200 0.235 0.000 2.427 106 E HA -0.085 4.265 4.350 0.000 0.000 0.196 106 E C 0.911 177.609 176.600 0.164 0.000 1.028 106 E CA 0.507 57.017 56.400 0.184 0.000 0.864 106 E CB -0.245 29.547 29.700 0.154 0.000 0.813 106 E HN 0.335 nan 8.360 nan 0.000 0.514 107 D N -0.577 119.933 120.400 0.183 0.000 2.360 107 D HA 0.049 4.689 4.640 0.000 0.000 0.210 107 D C 0.175 176.445 176.300 -0.050 0.000 1.047 107 D CA 0.447 54.472 54.000 0.041 0.000 0.854 107 D CB 0.314 41.060 40.800 -0.090 0.000 0.936 107 D HN 0.209 nan 8.370 nan 0.000 0.514 108 H N -0.384 118.814 119.070 0.213 0.000 2.572 108 H HA 0.208 4.764 4.556 0.000 0.000 0.359 108 H C -0.569 174.926 175.328 0.278 0.000 1.134 108 H CA -0.665 55.510 56.048 0.212 0.000 1.187 108 H CB 1.231 30.998 29.762 0.009 0.000 1.597 108 H HN -0.111 nan 8.280 nan 0.000 0.524 109 Y N 0.947 121.403 120.300 0.260 0.000 2.326 109 Y HA 0.113 4.663 4.550 0.000 0.000 0.333 109 Y C -0.020 176.008 175.900 0.213 0.000 1.240 109 Y CA 0.404 58.649 58.100 0.241 0.000 1.365 109 Y CB 0.526 39.029 38.460 0.070 0.000 1.289 109 Y HN 0.407 nan 8.280 nan 0.000 0.548 110 F N 2.697 122.776 119.950 0.215 0.000 2.508 110 F HA 0.500 5.027 4.527 0.000 0.000 0.325 110 F C -0.690 175.241 175.800 0.218 0.000 1.090 110 F CA -0.918 57.164 58.000 0.137 0.000 0.945 110 F CB 1.502 40.507 39.000 0.009 0.000 1.156 110 F HN 0.188 nan 8.300 nan 0.000 0.463 111 L N 5.590 126.983 121.223 0.284 0.000 2.319 111 L HA 0.623 4.963 4.340 0.000 0.000 0.281 111 L C -1.597 175.379 176.870 0.176 0.000 1.005 111 L CA -0.304 54.694 54.840 0.263 0.000 0.828 111 L CB 0.740 42.810 42.059 0.018 0.000 1.227 111 L HN 0.572 nan 8.230 nan 0.000 0.415 112 L N 3.445 124.779 121.223 0.185 0.000 2.322 112 L HA 0.685 5.025 4.340 0.000 0.000 0.269 112 L C 0.380 177.303 176.870 0.088 0.000 1.012 112 L CA -0.657 54.261 54.840 0.131 0.000 0.815 112 L CB 2.218 44.350 42.059 0.121 0.000 1.295 112 L HN 0.619 nan 8.230 nan 0.000 0.438 113 T N -1.544 113.055 114.554 0.076 0.000 2.938 113 T HA 0.744 5.094 4.350 0.000 0.000 0.285 113 T C -0.771 173.956 174.700 0.045 0.000 1.028 113 T CA -0.666 61.464 62.100 0.051 0.000 1.005 113 T CB 2.184 71.084 68.868 0.054 0.000 1.157 113 T HN 0.798 nan 8.240 nan 0.000 0.550 114 E N -0.513 119.704 120.200 0.028 0.000 2.380 114 E HA 0.538 4.888 4.350 0.000 0.000 0.281 114 E C -3.240 173.366 176.600 0.010 0.000 0.999 114 E CA -2.210 54.207 56.400 0.029 0.000 0.800 114 E CB 1.738 31.459 29.700 0.036 0.000 1.228 114 E HN 0.459 nan 8.360 nan 0.000 0.436 115 P HA 0.288 nan 4.420 nan 0.000 0.276 115 P C -2.515 174.776 177.300 -0.014 0.000 1.252 115 P CA -1.512 61.571 63.100 -0.029 0.000 0.802 115 P CB -0.045 31.634 31.700 -0.034 0.000 1.035 116 P HA 0.200 nan 4.420 nan 0.000 0.274 116 P C 0.049 177.363 177.300 0.023 0.000 1.237 116 P CA -0.095 63.003 63.100 -0.003 0.000 0.793 116 P CB 0.139 31.828 31.700 -0.018 0.000 0.977 117 L N -2.617 118.629 121.223 0.039 0.000 4.800 117 L HA -0.206 4.134 4.340 0.000 0.000 0.412 117 L C 0.234 177.139 176.870 0.057 0.000 1.063 117 L CA 0.678 55.550 54.840 0.053 0.000 1.114 117 L CB -2.806 39.296 42.059 0.072 0.000 2.089 117 L HN 0.496 nan 8.230 nan 0.000 0.686 118 N N 0.163 118.895 118.700 0.054 0.000 2.503 118 N HA 0.443 5.183 4.740 0.000 0.000 0.267 118 N C 0.498 176.044 175.510 0.061 0.000 1.214 118 N CA 0.629 53.720 53.050 0.069 0.000 0.959 118 N CB 0.858 39.387 38.487 0.070 0.000 1.142 118 N HN 0.304 nan 8.380 nan 0.000 0.455 119 T N 0.025 114.620 114.554 0.068 0.000 2.874 119 T HA 0.393 4.743 4.350 0.000 0.000 0.281 119 T C -1.832 172.871 174.700 0.006 0.000 0.994 119 T CA -1.448 60.674 62.100 0.037 0.000 1.015 119 T CB 1.405 70.295 68.868 0.037 0.000 1.028 119 T HN 0.318 nan 8.240 nan 0.000 0.523 120 P HA 0.007 nan 4.420 nan 0.000 0.219 120 P C 1.263 178.485 177.300 -0.131 0.000 1.150 120 P CA 0.762 63.831 63.100 -0.051 0.000 0.814 120 P CB 0.082 31.754 31.700 -0.047 0.000 0.787 121 E N -0.469 119.624 120.200 -0.178 0.000 2.085 121 E HA -0.193 4.157 4.350 0.000 0.000 0.194 121 E C 1.758 177.985 176.600 -0.622 0.000 0.994 121 E CA 1.426 57.582 56.400 -0.406 0.000 0.801 121 E CB -1.049 28.464 29.700 -0.312 0.000 0.743 121 E HN 0.378 nan 8.360 nan 0.000 0.453 122 N N -0.082 118.486 118.700 -0.219 0.000 2.166 122 N HA -0.118 4.622 4.740 0.000 0.000 0.186 122 N C 1.743 177.259 175.510 0.010 0.000 1.019 122 N CA 0.626 53.691 53.050 0.026 0.000 0.856 122 N CB -0.018 38.658 38.487 0.314 0.000 0.993 122 N HN 0.063 nan 8.380 nan 0.000 0.426 123 R N 1.171 121.660 120.500 -0.018 0.000 2.081 123 R HA -0.104 4.236 4.340 0.000 0.000 0.235 123 R C 1.795 178.078 176.300 -0.030 0.000 1.131 123 R CA 1.043 57.152 56.100 0.016 0.000 0.960 123 R CB -0.216 30.086 30.300 0.003 0.000 0.856 123 R HN 0.393 nan 8.270 nan 0.000 0.436 124 E N -0.061 120.046 120.200 -0.155 0.000 2.110 124 E HA -0.192 4.158 4.350 0.000 0.000 0.193 124 E C 1.758 178.298 176.600 -0.100 0.000 0.988 124 E CA 1.264 57.582 56.400 -0.138 0.000 0.804 124 E CB -0.100 29.445 29.700 -0.260 0.000 0.745 124 E HN 0.490 nan 8.360 nan 0.000 0.458 125 Y N 0.222 120.376 120.300 -0.243 0.000 2.224 125 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 125 Y C 2.747 178.477 175.900 -0.284 0.000 1.146 125 Y CA 0.825 58.622 58.100 -0.504 0.000 1.182 125 Y CB -0.102 37.574 38.460 -1.308 0.000 0.983 125 Y HN 0.052 nan 8.280 nan 0.000 0.524 126 T N -0.035 114.569 114.554 0.083 0.000 2.737 126 T HA -0.205 4.145 4.350 0.000 0.000 0.265 126 T C 2.156 176.914 174.700 0.095 0.000 1.038 126 T CA 1.217 63.453 62.100 0.226 0.000 1.144 126 T CB -0.511 68.505 68.868 0.246 0.000 0.866 126 T HN 0.458 nan 8.240 nan 0.000 0.434 127 A N 1.242 124.111 122.820 0.080 0.000 1.933 127 A HA -0.130 4.190 4.320 0.000 0.000 0.218 127 A C 2.190 179.818 177.584 0.073 0.000 1.175 127 A CA 1.867 53.951 52.037 0.077 0.000 0.628 127 A CB -0.606 18.564 19.000 0.283 0.000 0.814 127 A HN 0.616 nan 8.150 nan 0.000 0.444 128 E N -0.132 120.143 120.200 0.124 0.000 2.085 128 E HA -0.189 4.162 4.350 0.000 0.000 0.194 128 E C 1.854 178.478 176.600 0.040 0.000 0.994 128 E CA 1.427 57.904 56.400 0.129 0.000 0.801 128 E CB -0.213 29.560 29.700 0.121 0.000 0.743 128 E HN 0.687 nan 8.360 nan 0.000 0.453 129 I N 0.415 121.008 120.570 0.039 0.000 2.252 129 I HA -0.254 3.916 4.170 0.000 0.000 0.245 129 I C 2.271 178.388 176.117 -0.001 0.000 1.102 129 I CA 0.675 61.993 61.300 0.030 0.000 1.385 129 I CB -0.149 37.949 38.000 0.164 0.000 1.064 129 I HN 0.259 nan 8.210 nan 0.000 0.414 130 M N -0.695 118.861 119.600 -0.074 0.000 2.349 130 M HA -0.032 4.448 4.480 0.000 0.000 0.266 130 M C 1.948 178.041 176.300 -0.345 0.000 1.076 130 M CA 1.635 56.805 55.300 -0.217 0.000 1.126 130 M CB -0.850 31.450 32.600 -0.500 0.000 1.392 130 M HN 0.134 nan 8.290 nan 0.000 0.440 131 F N 0.590 120.396 119.950 -0.241 0.000 2.383 131 F HA 0.080 4.607 4.527 0.000 0.000 0.287 131 F C 2.378 178.068 175.800 -0.183 0.000 1.069 131 F CA 0.575 58.378 58.000 -0.328 0.000 1.402 131 F CB -0.422 38.049 39.000 -0.881 0.000 1.116 131 F HN 0.083 nan 8.300 nan 0.000 0.549 132 E N -0.263 119.962 120.200 0.043 0.000 2.216 132 E HA -0.037 4.313 4.350 0.000 0.000 0.192 132 E C 2.020 178.580 176.600 -0.068 0.000 0.988 132 E CA 0.842 57.262 56.400 0.034 0.000 0.834 132 E CB -0.241 29.493 29.700 0.056 0.000 0.772 132 E HN 0.222 nan 8.360 nan 0.000 0.479 133 S N -0.091 115.494 115.700 -0.191 0.000 2.431 133 S HA 0.082 4.552 4.470 0.000 0.000 0.210 133 S C 1.316 175.658 174.600 -0.430 0.000 1.013 133 S CA 0.122 58.060 58.200 -0.436 0.000 0.920 133 S CB -0.103 62.586 63.200 -0.852 0.000 0.882 133 S HN 0.126 nan 8.310 nan 0.000 0.567 134 F N 2.500 122.444 119.950 -0.009 0.000 2.797 134 F HA 0.336 4.863 4.527 0.000 0.000 0.302 134 F C 0.555 176.357 175.800 0.004 0.000 1.130 134 F CA -0.266 57.742 58.000 0.013 0.000 1.387 134 F CB -0.739 38.217 39.000 -0.072 0.000 1.107 134 F HN 0.095 nan 8.300 nan 0.000 0.577 135 N N 0.524 119.286 118.700 0.104 0.000 2.714 135 N HA -0.168 4.572 4.740 0.000 0.000 0.252 135 N C -0.231 175.346 175.510 0.111 0.000 1.014 135 N CA 0.843 53.963 53.050 0.116 0.000 0.735 135 N CB -1.879 36.680 38.487 0.121 0.000 0.924 135 N HN 0.291 nan 8.380 nan 0.000 0.540 136 V N -1.809 118.110 119.914 0.009 0.000 2.740 136 V HA 0.206 4.326 4.120 0.000 0.000 0.303 136 V C -0.401 175.719 176.094 0.043 0.000 1.054 136 V CA -0.905 61.385 62.300 -0.016 0.000 1.106 136 V CB 0.963 32.653 31.823 -0.221 0.000 0.957 136 V HN 0.022 nan 8.190 nan 0.000 0.486 137 P HA 0.180 nan 4.420 nan 0.000 0.222 137 P C 0.632 177.711 177.300 -0.367 0.000 1.153 137 P CA 1.447 64.463 63.100 -0.141 0.000 0.798 137 P CB 0.326 31.915 31.700 -0.184 0.000 0.796 138 G N -0.396 108.090 108.800 -0.523 0.000 2.732 138 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 138 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 138 G C -2.564 172.303 174.900 -0.056 0.000 1.448 138 G CA -0.366 44.486 45.100 -0.413 0.000 0.911 138 G HN 0.187 nan 8.290 nan 0.000 0.528 139 L N 1.144 122.458 121.223 0.151 0.000 2.464 139 L HA 0.856 5.196 4.340 0.000 0.000 0.266 139 L C -2.001 175.051 176.870 0.302 0.000 0.965 139 L CA -1.018 53.920 54.840 0.163 0.000 0.833 139 L CB 2.116 44.100 42.059 -0.125 0.000 1.296 139 L HN 0.654 nan 8.230 nan 0.000 0.405 140 Y N 5.228 125.640 120.300 0.188 0.000 2.376 140 Y HA 0.726 5.276 4.550 0.000 0.000 0.340 140 Y C -1.079 174.934 175.900 0.188 0.000 0.965 140 Y CA -0.873 57.330 58.100 0.171 0.000 1.078 140 Y CB 1.564 40.153 38.460 0.214 0.000 1.193 140 Y HN 0.541 nan 8.280 nan 0.000 0.452 141 I N 6.453 126.791 120.570 -0.386 0.000 2.359 141 I HA 0.576 4.746 4.170 0.000 0.000 0.284 141 I C -0.234 175.611 176.117 -0.454 0.000 1.018 141 I CA -0.682 60.470 61.300 -0.246 0.000 1.173 141 I CB 1.027 38.973 38.000 -0.090 0.000 1.326 141 I HN 0.745 nan 8.210 nan 0.000 0.462 142 A N 5.770 128.470 122.820 -0.201 0.000 2.295 142 A HA 0.628 4.948 4.320 0.000 0.000 0.318 142 A C -0.456 177.108 177.584 -0.034 0.000 1.134 142 A CA -0.539 51.454 52.037 -0.074 0.000 0.827 142 A CB 1.618 20.728 19.000 0.182 0.000 1.136 142 A HN 0.513 nan 8.150 nan 0.000 0.493 143 V N 2.871 122.770 119.914 -0.025 0.000 2.406 143 V HA 0.121 4.241 4.120 0.000 0.000 0.272 143 V C 1.123 177.206 176.094 -0.017 0.000 1.043 143 V CA 0.063 62.353 62.300 -0.017 0.000 0.915 143 V CB 0.465 32.281 31.823 -0.010 0.000 0.988 143 V HN 1.071 nan 8.190 nan 0.000 0.466 144 Q N 4.966 124.758 119.800 -0.013 0.000 2.047 144 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 144 Q C 2.256 178.241 176.000 -0.026 0.000 1.005 144 Q CA 2.902 58.699 55.803 -0.010 0.000 0.866 144 Q CB -0.450 28.285 28.738 -0.006 0.000 0.938 144 Q HN 1.046 nan 8.270 nan 0.000 0.414 145 A N 0.140 122.940 122.820 -0.033 0.000 1.896 145 A HA -0.262 4.058 4.320 0.000 0.000 0.220 145 A C 2.347 179.898 177.584 -0.055 0.000 1.206 145 A CA 2.218 54.234 52.037 -0.036 0.000 0.647 145 A CB -1.139 17.841 19.000 -0.033 0.000 0.828 145 A HN 0.274 nan 8.150 nan 0.000 0.455 146 V N -0.166 119.708 119.914 -0.066 0.000 2.407 146 V HA -0.237 3.883 4.120 0.000 0.000 0.248 146 V C 2.508 178.504 176.094 -0.162 0.000 1.055 146 V CA 1.834 64.071 62.300 -0.106 0.000 1.049 146 V CB -0.793 30.970 31.823 -0.101 0.000 0.662 146 V HN 0.553 nan 8.190 nan 0.000 0.455 147 L N 0.088 121.234 121.223 -0.128 0.000 2.093 147 L HA -0.111 4.229 4.340 0.000 0.000 0.208 147 L C 2.770 179.530 176.870 -0.184 0.000 1.085 147 L CA 1.375 56.111 54.840 -0.173 0.000 0.755 147 L CB -0.767 41.225 42.059 -0.113 0.000 0.904 147 L HN 0.360 nan 8.230 nan 0.000 0.435 148 A N 0.292 123.052 122.820 -0.100 0.000 1.883 148 A HA -0.200 4.120 4.320 0.000 0.000 0.217 148 A C 2.259 179.761 177.584 -0.136 0.000 1.186 148 A CA 1.478 53.486 52.037 -0.049 0.000 0.624 148 A CB -0.733 18.269 19.000 0.003 0.000 0.822 148 A HN 0.331 nan 8.150 nan 0.000 0.444 149 L N -0.824 120.289 121.223 -0.182 0.000 1.989 149 L HA -0.267 4.073 4.340 0.000 0.000 0.211 149 L C 3.148 179.666 176.870 -0.586 0.000 1.071 149 L CA 1.363 56.055 54.840 -0.246 0.000 0.749 149 L CB -0.646 41.306 42.059 -0.177 0.000 0.890 149 L HN 0.465 nan 8.230 nan 0.000 0.431 150 A N -0.191 122.129 122.820 -0.833 0.000 1.978 150 A HA -0.226 4.094 4.320 0.000 0.000 0.220 150 A C 2.474 179.502 177.584 -0.927 0.000 1.170 150 A CA 1.815 52.938 52.037 -1.523 0.000 0.636 150 A CB -0.698 17.629 19.000 -1.121 0.000 0.810 150 A HN 0.473 nan 8.150 nan 0.000 0.448 151 A N 0.305 122.847 122.820 -0.464 0.000 1.972 151 A HA -0.086 4.234 4.320 0.000 0.000 0.219 151 A C 2.447 179.865 177.584 -0.277 0.000 1.169 151 A CA 2.185 54.139 52.037 -0.138 0.000 0.635 151 A CB -0.894 18.169 19.000 0.105 0.000 0.810 151 A HN 1.064 nan 8.150 nan 0.000 0.446 152 S N -1.801 113.605 115.700 -0.490 0.000 2.453 152 S HA -0.155 4.315 4.470 0.000 0.000 0.231 152 S C 1.496 176.068 174.600 -0.046 0.000 1.005 152 S CA 0.793 58.666 58.200 -0.544 0.000 0.949 152 S CB -0.697 62.349 63.200 -0.257 0.000 0.774 152 S HN 0.643 nan 8.310 nan 0.000 0.510 153 W N 2.506 123.752 121.300 -0.089 0.000 2.389 153 W HA 0.027 4.687 4.660 -0.000 0.000 0.267 153 W C 2.304 178.831 176.519 0.013 0.000 1.219 153 W CA 0.722 58.051 57.345 -0.025 0.000 1.189 153 W CB -1.819 27.630 29.460 -0.017 0.000 1.129 153 W HN 0.363 nan 8.180 nan 0.000 0.581 154 T N 0.091 114.790 114.554 0.241 0.000 3.427 154 T HA -0.011 4.339 4.350 0.000 0.000 0.256 154 T C 0.898 175.694 174.700 0.160 0.000 1.172 154 T CA 1.269 63.498 62.100 0.214 0.000 1.018 154 T CB -0.530 68.478 68.868 0.233 0.000 0.981 154 T HN 0.143 nan 8.240 nan 0.000 0.555 155 S N -0.568 115.217 115.700 0.142 0.000 2.779 155 S HA 0.429 4.899 4.470 0.000 0.000 0.235 155 S C -0.187 174.474 174.600 0.101 0.000 0.764 155 S CA -1.006 57.266 58.200 0.120 0.000 1.050 155 S CB 0.284 63.559 63.200 0.125 0.000 1.485 155 S HN 0.416 nan 8.310 nan 0.000 0.485 161 R N 0.832 121.150 120.500 -0.304 0.000 2.349 161 R HA 0.821 5.161 4.340 0.000 0.000 0.299 161 R C 0.114 176.245 176.300 -0.281 0.000 1.027 161 R CA -0.382 55.404 56.100 -0.523 0.000 0.958 161 R CB 2.017 31.442 30.300 -1.459 0.000 1.047 161 R HN 0.539 nan 8.270 nan 0.000 0.468 162 T N 1.550 116.158 114.554 0.090 0.000 2.883 162 T HA 0.358 4.708 4.350 0.000 0.000 0.301 162 T C -0.362 174.568 174.700 0.385 0.000 1.158 162 T CA -0.702 61.505 62.100 0.179 0.000 1.007 162 T CB 1.020 69.952 68.868 0.106 0.000 1.186 162 T HN 0.457 nan 8.240 nan 0.000 0.499 163 L N 2.701 124.078 121.223 0.256 0.000 2.984 163 L HA 0.332 4.672 4.340 0.000 0.000 0.246 163 L C 0.022 176.941 176.870 0.082 0.000 1.268 163 L CA -0.095 54.850 54.840 0.176 0.000 1.054 163 L CB 0.363 42.490 42.059 0.113 0.000 1.393 163 L HN 0.599 nan 8.230 nan 0.000 0.532 164 T N -0.003 114.608 114.554 0.095 0.000 2.824 164 T HA 0.783 5.133 4.350 0.000 0.000 0.282 164 T C 0.167 174.904 174.700 0.061 0.000 0.993 164 T CA -0.481 61.656 62.100 0.062 0.000 0.967 164 T CB 2.255 71.158 68.868 0.059 0.000 0.960 164 T HN 0.437 nan 8.240 nan 0.000 0.441 165 G N 1.415 110.236 108.800 0.036 0.000 2.315 165 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 165 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 165 G C -1.406 173.499 174.900 0.008 0.000 1.300 165 G CA -0.762 44.357 45.100 0.031 0.000 0.843 165 G HN 0.633 nan 8.290 nan 0.000 0.527 166 T N 0.353 114.911 114.554 0.007 0.000 2.792 166 T HA 0.603 4.953 4.350 0.000 0.000 0.280 166 T C -0.206 174.503 174.700 0.016 0.000 0.990 166 T CA -0.375 61.722 62.100 -0.005 0.000 0.960 166 T CB 1.667 70.518 68.868 -0.028 0.000 0.939 166 T HN 0.634 nan 8.240 nan 0.000 0.439 167 V N 4.740 124.661 119.914 0.012 0.000 2.427 167 V HA 0.482 4.602 4.120 0.000 0.000 0.286 167 V C -0.046 176.067 176.094 0.031 0.000 1.034 167 V CA -0.809 61.505 62.300 0.023 0.000 0.893 167 V CB 1.380 33.210 31.823 0.012 0.000 0.982 167 V HN 0.805 nan 8.190 nan 0.000 0.452 168 I N 3.657 124.251 120.570 0.040 0.000 2.371 168 I HA 0.332 4.502 4.170 0.000 0.000 0.282 168 I C -0.600 175.530 176.117 0.022 0.000 1.031 168 I CA -0.186 61.137 61.300 0.038 0.000 1.180 168 I CB 1.224 39.258 38.000 0.056 0.000 1.336 168 I HN 0.612 nan 8.210 nan 0.000 0.467 169 D N 4.414 124.849 120.400 0.058 0.000 2.329 169 D HA 0.282 4.922 4.640 0.000 0.000 0.232 169 D C -0.539 175.815 176.300 0.090 0.000 1.088 169 D CA -0.030 54.013 54.000 0.073 0.000 0.835 169 D CB 1.262 42.133 40.800 0.118 0.000 1.078 169 D HN 0.315 nan 8.370 nan 0.000 0.495 170 S N 2.857 118.564 115.700 0.011 0.000 2.718 170 S HA 0.584 5.054 4.470 0.000 0.000 0.294 170 S C 0.619 175.232 174.600 0.023 0.000 1.157 170 S CA -0.407 57.812 58.200 0.031 0.000 1.121 170 S CB 0.617 63.819 63.200 0.003 0.000 1.015 170 S HN 0.582 nan 8.310 nan 0.000 0.479 171 G N 2.042 110.884 108.800 0.070 0.000 2.542 171 G HA2 0.137 4.097 3.960 0.000 0.000 0.211 171 G HA3 0.137 4.097 3.960 0.000 0.000 0.211 171 G C 0.467 175.399 174.900 0.053 0.000 1.702 171 G CA 0.619 45.758 45.100 0.066 0.000 0.935 171 G HN 0.635 nan 8.290 nan 0.000 0.509 172 D N -1.923 118.513 120.400 0.060 0.000 2.266 172 D HA 0.090 4.731 4.640 0.000 0.000 0.304 172 D C 2.056 178.339 176.300 -0.027 0.000 1.080 172 D CA 0.773 54.786 54.000 0.022 0.000 0.850 172 D CB 0.333 41.173 40.800 0.066 0.000 1.515 172 D HN 0.347 nan 8.370 nan 0.000 0.531 173 G N 0.551 109.349 108.800 -0.002 0.000 2.497 173 G HA2 0.304 4.264 3.960 0.000 0.000 0.210 173 G HA3 0.304 4.264 3.960 0.000 0.000 0.210 173 G C 0.600 175.471 174.900 -0.049 0.000 1.177 173 G CA 0.604 45.689 45.100 -0.024 0.000 0.822 173 G HN 0.120 nan 8.290 nan 0.000 0.550 174 V N -0.736 119.153 119.914 -0.042 0.000 3.216 174 V HA 0.505 4.625 4.120 0.000 0.000 0.302 174 V C -0.895 175.068 176.094 -0.218 0.000 1.286 174 V CA -0.790 61.417 62.300 -0.154 0.000 1.048 174 V CB 2.054 33.753 31.823 -0.207 0.000 1.081 174 V HN 0.097 nan 8.190 nan 0.000 0.442 175 T N 1.380 115.783 114.554 -0.252 0.000 2.824 175 T HA 0.671 5.021 4.350 0.000 0.000 0.280 175 T C -1.037 173.443 174.700 -0.368 0.000 0.995 175 T CA -0.302 61.701 62.100 -0.161 0.000 1.009 175 T CB 0.711 69.627 68.868 0.079 0.000 0.955 175 T HN 0.728 nan 8.240 nan 0.000 0.452 176 H N 0.017 119.078 119.070 -0.014 0.000 2.524 176 H HA 0.600 5.156 4.556 0.000 0.000 0.353 176 H C -0.716 174.565 175.328 -0.078 0.000 1.136 176 H CA -0.779 55.211 56.048 -0.096 0.000 1.193 176 H CB 1.207 30.897 29.762 -0.121 0.000 1.558 176 H HN 0.276 nan 8.280 nan 0.000 0.515 177 V N 4.417 124.332 119.914 0.002 0.000 2.293 177 V HA 0.258 4.378 4.120 0.000 0.000 0.275 177 V C -0.259 175.823 176.094 -0.022 0.000 1.021 177 V CA -0.367 61.932 62.300 -0.002 0.000 0.815 177 V CB 0.057 31.876 31.823 -0.006 0.000 1.025 177 V HN 0.595 nan 8.190 nan 0.000 0.448 178 I N 8.545 129.110 120.570 -0.009 0.000 2.354 178 I HA 0.394 4.564 4.170 0.000 0.000 0.286 178 I C -2.223 173.885 176.117 -0.016 0.000 1.007 178 I CA -1.825 59.462 61.300 -0.021 0.000 1.167 178 I CB 2.264 40.249 38.000 -0.025 0.000 1.320 178 I HN 0.407 nan 8.210 nan 0.000 0.458 179 P HA 0.277 nan 4.420 nan 0.000 0.285 179 P C -0.919 176.381 177.300 -0.001 0.000 1.259 179 P CA -0.285 62.803 63.100 -0.019 0.000 0.794 179 P CB 1.909 33.592 31.700 -0.029 0.000 0.940 180 V N 2.323 122.239 119.914 0.004 0.000 2.638 180 V HA 0.683 4.803 4.120 0.000 0.000 0.306 180 V C -0.108 176.003 176.094 0.029 0.000 1.052 180 V CA -0.835 61.476 62.300 0.018 0.000 0.885 180 V CB 1.908 33.733 31.823 0.003 0.000 0.999 180 V HN 0.726 nan 8.190 nan 0.000 0.424 181 A N 2.958 125.810 122.820 0.053 0.000 2.340 181 A HA 0.753 5.073 4.320 0.000 0.000 0.297 181 A C 0.142 177.774 177.584 0.080 0.000 1.195 181 A CA -0.452 51.622 52.037 0.062 0.000 0.769 181 A CB 0.313 19.352 19.000 0.065 0.000 1.163 181 A HN 1.069 nan 8.150 nan 0.000 0.472 182 E N 1.641 121.873 120.200 0.052 0.000 2.320 182 E HA -0.243 4.107 4.350 0.000 0.000 0.234 182 E C 1.021 177.568 176.600 -0.089 0.000 1.183 182 E CA 1.076 57.495 56.400 0.032 0.000 0.713 182 E CB -1.707 28.042 29.700 0.082 0.000 1.226 182 E HN 2.282 nan 8.360 nan 0.000 0.382 183 G N -0.847 107.878 108.800 -0.126 0.000 2.189 183 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 183 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 183 G C -0.306 174.321 174.900 -0.456 0.000 0.975 183 G CA 0.752 45.666 45.100 -0.310 0.000 0.644 183 G HN 0.340 nan 8.290 nan 0.000 0.537 184 Y N -0.102 120.202 120.300 0.008 0.000 2.326 184 Y HA 0.556 5.106 4.550 -0.000 0.000 0.331 184 Y C 0.658 176.561 175.900 0.005 0.000 0.962 184 Y CA -1.264 56.840 58.100 0.008 0.000 1.167 184 Y CB 1.882 40.350 38.460 0.014 0.000 1.148 184 Y HN 0.080 nan 8.280 nan 0.000 0.463 185 V N 5.490 125.499 119.914 0.160 0.000 2.599 185 V HA -0.056 4.064 4.120 0.000 0.000 0.300 185 V C 0.679 176.819 176.094 0.078 0.000 1.034 185 V CA 0.288 62.639 62.300 0.085 0.000 1.115 185 V CB 0.271 32.128 31.823 0.056 0.000 0.934 185 V HN 0.601 nan 8.190 nan 0.000 0.485 186 I N 5.393 125.992 120.570 0.048 0.000 2.204 186 I HA 0.130 4.300 4.170 0.000 0.000 0.291 186 I C 1.831 177.962 176.117 0.024 0.000 1.153 186 I CA 0.198 61.518 61.300 0.034 0.000 1.546 186 I CB -0.026 37.987 38.000 0.022 0.000 1.490 186 I HN 0.851 nan 8.210 nan 0.000 0.697 187 G N 3.021 111.839 108.800 0.030 0.000 2.547 187 G HA2 -0.363 3.597 3.960 0.000 0.000 0.221 187 G HA3 -0.363 3.597 3.960 0.000 0.000 0.221 187 G C 1.699 176.617 174.900 0.029 0.000 1.140 187 G CA 1.321 46.438 45.100 0.029 0.000 0.760 187 G HN 0.623 nan 8.290 nan 0.000 0.583 188 S N -1.233 114.481 115.700 0.024 0.000 2.547 188 S HA -0.034 4.436 4.470 0.000 0.000 0.235 188 S C 1.608 176.223 174.600 0.024 0.000 0.980 188 S CA 1.106 59.321 58.200 0.025 0.000 0.941 188 S CB -0.468 62.743 63.200 0.018 0.000 0.763 188 S HN 0.335 nan 8.310 nan 0.000 0.532 189 C N 1.040 120.350 119.300 0.017 0.000 3.104 189 C HA 0.525 4.985 4.460 0.000 0.000 0.284 189 C C 0.802 175.793 174.990 0.001 0.000 1.326 189 C CA -1.163 57.861 59.018 0.010 0.000 1.725 189 C CB -1.365 26.376 27.740 0.001 0.000 2.156 189 C HN 0.569 nan 8.230 nan 0.000 0.638 190 I N 1.665 122.234 120.570 -0.002 0.000 2.836 190 I HA 0.159 4.329 4.170 0.000 0.000 0.285 190 I C 0.110 176.200 176.117 -0.045 0.000 1.174 190 I CA 0.875 62.148 61.300 -0.046 0.000 1.405 190 I CB 0.461 38.420 38.000 -0.068 0.000 1.385 190 I HN 0.029 nan 8.210 nan 0.000 0.594 191 K N 2.707 123.038 120.400 -0.114 0.000 2.523 191 K HA 0.492 4.812 4.320 0.000 0.000 0.257 191 K C -1.390 175.107 176.600 -0.172 0.000 0.932 191 K CA -0.712 55.552 56.287 -0.039 0.000 0.812 191 K CB 1.490 34.004 32.500 0.023 0.000 1.326 191 K HN 0.401 nan 8.250 nan 0.000 0.433 192 H N 1.300 120.356 119.070 -0.024 0.000 2.533 192 H HA 0.622 5.178 4.556 -0.000 0.000 0.343 192 H C -0.443 174.754 175.328 -0.219 0.000 1.160 192 H CA -0.598 55.371 56.048 -0.131 0.000 1.218 192 H CB 1.212 30.886 29.762 -0.145 0.000 1.566 192 H HN 0.294 nan 8.280 nan 0.000 0.522 193 I N 2.632 123.083 120.570 -0.200 0.000 2.447 193 I HA 0.218 4.388 4.170 0.000 0.000 0.287 193 I C -2.062 173.771 176.117 -0.473 0.000 1.023 193 I CA -2.178 58.868 61.300 -0.423 0.000 1.083 193 I CB 2.534 40.422 38.000 -0.187 0.000 1.245 193 I HN 0.445 nan 8.210 nan 0.000 0.434 194 P HA 0.087 nan 4.420 nan 0.000 0.279 194 P C -0.563 176.540 177.300 -0.329 0.000 1.451 194 P CA 0.720 63.549 63.100 -0.451 0.000 0.783 194 P CB -0.301 31.125 31.700 -0.456 0.000 1.490 195 I N -0.164 120.222 120.570 -0.308 0.000 2.498 195 I HA 0.658 4.828 4.170 0.000 0.000 0.290 195 I C 0.050 175.986 176.117 -0.303 0.000 1.032 195 I CA -0.673 60.430 61.300 -0.328 0.000 1.073 195 I CB 1.939 39.702 38.000 -0.396 0.000 1.251 195 I HN -0.129 nan 8.210 nan 0.000 0.426 196 A N 3.567 126.179 122.820 -0.348 0.000 2.467 196 A HA 0.645 4.965 4.320 0.000 0.000 0.301 196 A C 0.902 178.378 177.584 -0.181 0.000 1.126 196 A CA -0.111 51.823 52.037 -0.172 0.000 0.632 196 A CB -0.116 18.842 19.000 -0.071 0.000 1.331 196 A HN 0.791 nan 8.150 nan 0.000 0.482 197 G N -0.136 108.643 108.800 -0.035 0.000 2.547 197 G HA2 -0.304 3.656 3.960 0.000 0.000 0.221 197 G HA3 -0.304 3.656 3.960 0.000 0.000 0.221 197 G C 1.440 176.265 174.900 -0.124 0.000 1.140 197 G CA 1.782 46.875 45.100 -0.013 0.000 0.760 197 G HN 0.866 nan 8.290 nan 0.000 0.583 198 R N 0.272 120.638 120.500 -0.223 0.000 2.070 198 R HA -0.083 4.257 4.340 0.000 0.000 0.233 198 R C 2.309 178.203 176.300 -0.675 0.000 1.137 198 R CA 1.797 57.619 56.100 -0.463 0.000 0.945 198 R CB -0.299 29.720 30.300 -0.469 0.000 0.845 198 R HN 0.347 nan 8.270 nan 0.000 0.430 199 D N 0.322 120.454 120.400 -0.446 0.000 2.149 199 D HA -0.188 4.452 4.640 0.000 0.000 0.198 199 D C 1.961 178.172 176.300 -0.149 0.000 0.990 199 D CA 1.438 55.266 54.000 -0.287 0.000 0.839 199 D CB -0.122 40.543 40.800 -0.225 0.000 0.948 199 D HN 0.368 nan 8.370 nan 0.000 0.460 200 I N 1.204 121.676 120.570 -0.163 0.000 2.226 200 I HA -0.240 3.930 4.170 0.000 0.000 0.245 200 I C 2.489 178.643 176.117 0.062 0.000 1.100 200 I CA 1.046 62.323 61.300 -0.037 0.000 1.374 200 I CB -0.484 37.503 38.000 -0.022 0.000 1.057 200 I HN -0.036 nan 8.210 nan 0.000 0.413 201 T N 0.117 114.666 114.554 -0.009 0.000 2.674 201 T HA -0.205 4.145 4.350 0.000 0.000 0.265 201 T C 1.821 176.632 174.700 0.184 0.000 1.039 201 T CA 1.534 63.666 62.100 0.054 0.000 1.150 201 T CB -0.574 68.292 68.868 -0.004 0.000 0.864 201 T HN 0.333 nan 8.240 nan 0.000 0.427 202 Y N -0.111 120.229 120.300 0.068 0.000 2.151 202 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 202 Y C 2.381 178.355 175.900 0.124 0.000 1.166 202 Y CA 0.724 58.867 58.100 0.072 0.000 1.163 202 Y CB -0.391 38.105 38.460 0.060 0.000 0.974 202 Y HN 0.128 nan 8.280 nan 0.000 0.511 203 F N 0.918 120.956 119.950 0.147 0.000 2.075 203 F HA -0.245 4.282 4.527 0.001 0.000 0.297 203 F C 2.090 177.925 175.800 0.058 0.000 1.113 203 F CA 1.236 59.285 58.000 0.081 0.000 1.218 203 F CB -0.816 38.210 39.000 0.044 0.000 0.984 203 F HN -0.097 nan 8.300 nan 0.000 0.472 204 I N 0.093 120.667 120.570 0.007 0.000 2.657 204 I HA -0.322 3.848 4.170 0.000 0.000 0.261 204 I C 2.423 178.494 176.117 -0.076 0.000 1.212 204 I CA 1.421 62.656 61.300 -0.107 0.000 1.453 204 I CB -0.580 37.418 38.000 -0.003 0.000 1.092 204 I HN 0.396 nan 8.210 nan 0.000 0.452 205 Q N 0.712 120.514 119.800 0.003 0.000 2.096 205 Q HA -0.199 4.141 4.340 0.000 0.000 0.197 205 Q C 2.187 178.165 176.000 -0.037 0.000 0.964 205 Q CA 1.134 56.944 55.803 0.012 0.000 0.838 205 Q CB 0.114 28.896 28.738 0.072 0.000 0.906 205 Q HN 0.551 nan 8.270 nan 0.000 0.444 206 Q N 0.151 119.918 119.800 -0.055 0.000 2.079 206 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 206 Q C 2.236 178.154 176.000 -0.136 0.000 0.974 206 Q CA 1.155 56.915 55.803 -0.072 0.000 0.840 206 Q CB -0.016 28.706 28.738 -0.027 0.000 0.898 206 Q HN 0.404 nan 8.270 nan 0.000 0.430 207 L N 0.359 121.425 121.223 -0.262 0.000 2.127 207 L HA -0.217 4.123 4.340 0.000 0.000 0.211 207 L C 2.247 179.047 176.870 -0.117 0.000 1.089 207 L CA 0.953 55.649 54.840 -0.240 0.000 0.757 207 L CB -0.372 41.469 42.059 -0.364 0.000 0.899 207 L HN 0.264 nan 8.230 nan 0.000 0.434 208 L N -0.972 120.197 121.223 -0.091 0.000 2.068 208 L HA -0.118 4.222 4.340 0.000 0.000 0.204 208 L C 2.804 179.654 176.870 -0.034 0.000 1.076 208 L CA 0.950 55.763 54.840 -0.044 0.000 0.753 208 L CB -0.417 41.629 42.059 -0.021 0.000 0.910 208 L HN 0.136 nan 8.230 nan 0.000 0.439 209 R N 0.270 120.747 120.500 -0.038 0.000 2.103 209 R HA -0.184 4.156 4.340 0.000 0.000 0.242 209 R C 1.366 177.649 176.300 -0.028 0.000 1.142 209 R CA 1.628 57.709 56.100 -0.032 0.000 0.960 209 R CB -0.393 29.887 30.300 -0.033 0.000 0.858 209 R HN 0.393 nan 8.270 nan 0.000 0.439 210 D N -0.884 119.497 120.400 -0.031 0.000 2.363 210 D HA -0.051 4.589 4.640 0.000 0.000 0.226 210 D C 1.359 177.652 176.300 -0.012 0.000 1.020 210 D CA 0.628 54.616 54.000 -0.021 0.000 0.892 210 D CB 0.305 41.092 40.800 -0.022 0.000 0.900 210 D HN 0.271 nan 8.370 nan 0.000 0.531 211 R N -0.327 120.165 120.500 -0.014 0.000 3.718 211 R HA 0.018 4.358 4.340 0.000 0.000 0.136 211 R C -0.273 176.024 176.300 -0.005 0.000 0.698 211 R CA -0.196 55.900 56.100 -0.007 0.000 1.110 211 R CB 0.689 30.984 30.300 -0.009 0.000 1.594 211 R HN -0.131 nan 8.270 nan 0.000 0.490 212 E N 2.081 122.279 120.200 -0.004 0.000 2.373 212 E HA 0.205 4.555 4.350 0.000 0.000 0.263 212 E C -0.264 176.337 176.600 0.001 0.000 1.073 212 E CA -0.039 56.367 56.400 0.010 0.000 0.894 212 E CB 1.724 31.444 29.700 0.032 0.000 1.008 212 E HN 0.223 nan 8.360 nan 0.000 0.420 213 V N -2.697 117.220 119.914 0.007 0.000 3.074 213 V HA 0.843 4.963 4.120 0.000 0.000 0.314 213 V C 0.767 176.848 176.094 -0.022 0.000 1.117 213 V CA -0.267 62.026 62.300 -0.012 0.000 1.014 213 V CB 1.414 33.234 31.823 -0.005 0.000 1.057 213 V HN 0.771 nan 8.190 nan 0.000 0.438 214 G N 1.414 110.179 108.800 -0.058 0.000 2.143 214 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 214 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 214 G C -0.152 174.576 174.900 -0.287 0.000 0.991 214 G CA 0.338 45.380 45.100 -0.096 0.000 0.689 214 G HN 0.984 nan 8.290 nan 0.000 0.522 215 I N 1.604 122.004 120.570 -0.284 0.000 2.301 215 I HA 0.210 4.380 4.170 0.000 0.000 0.292 215 I C -1.803 174.089 176.117 -0.374 0.000 1.046 215 I CA -2.129 58.888 61.300 -0.473 0.000 1.282 215 I CB 1.234 39.105 38.000 -0.214 0.000 1.409 215 I HN -0.154 nan 8.210 nan 0.000 0.484 216 P HA -0.033 nan 4.420 nan 0.000 0.251 216 P C -1.981 175.244 177.300 -0.125 0.000 1.154 216 P CA -0.593 62.366 63.100 -0.236 0.000 0.805 216 P CB -0.025 31.563 31.700 -0.187 0.000 0.759 217 P HA -0.222 nan 4.420 nan 0.000 0.218 217 P C 0.922 178.203 177.300 -0.031 0.000 1.150 217 P CA 1.477 64.544 63.100 -0.055 0.000 0.841 217 P CB -0.005 31.669 31.700 -0.044 0.000 0.784 218 E N -1.147 119.041 120.200 -0.020 0.000 2.489 218 E HA -0.004 4.346 4.350 0.000 0.000 0.193 218 E C 0.770 177.384 176.600 0.024 0.000 1.057 218 E CA 0.535 56.937 56.400 0.004 0.000 0.866 218 E CB 0.017 29.723 29.700 0.011 0.000 0.916 218 E HN 0.504 nan 8.360 nan 0.000 0.500 219 Q N -0.556 119.255 119.800 0.018 0.000 2.089 219 Q HA 0.186 4.526 4.340 0.000 0.000 0.248 219 Q C 1.233 177.266 176.000 0.054 0.000 0.828 219 Q CA -0.104 55.736 55.803 0.061 0.000 1.102 219 Q CB 0.925 29.724 28.738 0.102 0.000 1.221 219 Q HN -0.046 nan 8.270 nan 0.000 0.455 220 S N 0.610 116.324 115.700 0.023 0.000 2.348 220 S HA -0.083 4.387 4.470 0.000 0.000 0.221 220 S C 1.667 176.298 174.600 0.052 0.000 1.033 220 S CA 1.166 59.377 58.200 0.019 0.000 1.010 220 S CB 0.050 63.249 63.200 -0.002 0.000 0.891 220 S HN 0.479 nan 8.310 nan 0.000 0.442 221 L N 1.291 122.554 121.223 0.065 0.000 1.994 221 L HA -0.125 4.215 4.340 0.000 0.000 0.208 221 L C 2.750 179.674 176.870 0.090 0.000 1.071 221 L CA 2.034 56.930 54.840 0.094 0.000 0.745 221 L CB -0.795 41.331 42.059 0.111 0.000 0.892 221 L HN 0.537 nan 8.230 nan 0.000 0.431 222 E N -0.296 119.964 120.200 0.100 0.000 2.136 222 E HA -0.307 4.043 4.350 0.000 0.000 0.208 222 E C 1.860 178.519 176.600 0.098 0.000 1.035 222 E CA 2.468 58.938 56.400 0.116 0.000 0.838 222 E CB -0.025 29.768 29.700 0.154 0.000 0.748 222 E HN 0.441 nan 8.360 nan 0.000 0.459 223 T N 0.384 115.004 114.554 0.109 0.000 2.732 223 T HA -0.038 4.312 4.350 0.000 0.000 0.261 223 T C 1.881 176.524 174.700 -0.096 0.000 1.040 223 T CA 1.385 63.492 62.100 0.011 0.000 1.145 223 T CB -0.403 68.566 68.868 0.168 0.000 0.866 223 T HN 0.412 nan 8.240 nan 0.000 0.427 224 A N 1.831 124.649 122.820 -0.003 0.000 1.865 224 A HA -0.178 4.142 4.320 0.000 0.000 0.217 224 A C 2.219 179.812 177.584 0.015 0.000 1.191 224 A CA 2.198 54.242 52.037 0.011 0.000 0.623 224 A CB -0.649 18.385 19.000 0.056 0.000 0.826 224 A HN 0.491 nan 8.150 nan 0.000 0.444 225 K N -0.437 119.983 120.400 0.033 0.000 2.103 225 K HA -0.120 4.200 4.320 0.000 0.000 0.207 225 K C 2.126 178.727 176.600 0.002 0.000 1.048 225 K CA 1.329 57.638 56.287 0.037 0.000 0.930 225 K CB -0.336 32.197 32.500 0.055 0.000 0.716 225 K HN 0.390 nan 8.250 nan 0.000 0.444 226 A N 0.551 123.341 122.820 -0.049 0.000 1.855 226 A HA -0.103 4.217 4.320 0.000 0.000 0.215 226 A C 2.240 179.737 177.584 -0.145 0.000 1.191 226 A CA 1.665 53.635 52.037 -0.112 0.000 0.613 226 A CB -0.714 18.164 19.000 -0.203 0.000 0.829 226 A HN 0.159 nan 8.150 nan 0.000 0.442 227 V N 0.612 120.434 119.914 -0.154 0.000 2.287 227 V HA -0.317 3.803 4.120 0.000 0.000 0.248 227 V C 2.554 178.710 176.094 0.104 0.000 1.053 227 V CA 2.499 64.814 62.300 0.025 0.000 1.027 227 V CB -0.784 31.063 31.823 0.039 0.000 0.646 227 V HN 0.704 nan 8.190 nan 0.000 0.447 228 K N 0.314 120.768 120.400 0.090 0.000 2.001 228 K HA -0.265 4.055 4.320 0.000 0.000 0.214 228 K C 2.089 178.804 176.600 0.192 0.000 1.050 228 K CA 2.287 58.678 56.287 0.174 0.000 0.934 228 K CB -0.242 32.362 32.500 0.173 0.000 0.718 228 K HN 0.567 nan 8.250 nan 0.000 0.443 229 E N -0.479 119.763 120.200 0.070 0.000 2.338 229 E HA -0.138 4.212 4.350 0.000 0.000 0.197 229 E C 1.962 178.521 176.600 -0.068 0.000 1.007 229 E CA 0.776 57.175 56.400 -0.003 0.000 0.849 229 E CB 0.181 29.856 29.700 -0.041 0.000 0.774 229 E HN 0.294 nan 8.360 nan 0.000 0.506 230 R N -1.173 119.227 120.500 -0.166 0.000 2.250 230 R HA 0.088 4.428 4.340 0.000 0.000 0.194 230 R C 0.573 176.549 176.300 -0.540 0.000 0.927 230 R CA 0.467 56.300 56.100 -0.444 0.000 1.052 230 R CB 0.541 30.394 30.300 -0.745 0.000 1.055 230 R HN 0.146 nan 8.270 nan 0.000 0.537 231 Y N -0.960 119.448 120.300 0.179 0.000 2.610 231 Y HA 0.395 4.945 4.550 -0.000 0.000 0.254 231 Y C 0.239 176.366 175.900 0.378 0.000 1.110 231 Y CA -0.632 57.618 58.100 0.250 0.000 1.238 231 Y CB 0.724 39.317 38.460 0.222 0.000 1.322 231 Y HN -0.200 nan 8.280 nan 0.000 0.547 232 S N 1.155 117.133 115.700 0.464 0.000 2.617 232 S HA 0.557 5.027 4.470 0.000 0.000 0.269 232 S C -0.942 174.022 174.600 0.607 0.000 1.292 232 S CA -0.254 58.205 58.200 0.432 0.000 1.010 232 S CB 0.676 64.060 63.200 0.306 0.000 0.944 232 S HN 0.366 nan 8.310 nan 0.000 0.536 233 Y N -2.599 117.853 120.300 0.254 0.000 2.732 233 Y HA 0.541 5.092 4.550 0.000 0.000 0.342 233 Y C -1.693 174.322 175.900 0.191 0.000 1.203 233 Y CA -1.438 56.831 58.100 0.281 0.000 1.092 233 Y CB 0.105 38.743 38.460 0.297 0.000 1.345 233 Y HN 0.268 nan 8.280 nan 0.000 0.458 234 V N 2.757 122.850 119.914 0.299 0.000 2.432 234 V HA 0.452 4.573 4.120 0.000 0.000 0.275 234 V C 0.527 176.715 176.094 0.157 0.000 1.043 234 V CA -0.461 61.934 62.300 0.159 0.000 0.925 234 V CB 0.494 32.452 31.823 0.225 0.000 0.985 234 V HN 1.095 nan 8.190 nan 0.000 0.466 235 C N 4.750 124.046 119.300 -0.007 0.000 2.365 235 C HA 0.649 5.109 4.460 0.000 0.000 0.349 235 C C -0.912 174.013 174.990 -0.109 0.000 1.191 235 C CA -1.589 57.417 59.018 -0.020 0.000 2.114 235 C CB 1.446 29.053 27.740 -0.221 0.000 2.367 235 C HN 0.693 nan 8.230 nan 0.000 0.530 236 P HA 0.092 nan 4.420 nan 0.000 0.219 236 P C -0.349 176.871 177.300 -0.133 0.000 1.150 236 P CA 1.504 64.532 63.100 -0.119 0.000 0.814 236 P CB 0.089 31.747 31.700 -0.071 0.000 0.787 237 D N -2.498 117.814 120.400 -0.146 0.000 2.966 237 D HA 0.183 4.823 4.640 0.000 0.000 0.222 237 D C 0.728 176.918 176.300 -0.183 0.000 1.292 237 D CA -0.436 53.489 54.000 -0.126 0.000 0.907 237 D CB 0.834 41.580 40.800 -0.091 0.000 1.621 237 D HN -0.288 nan 8.370 nan 0.000 0.557 238 L N 2.648 123.811 121.223 -0.101 0.000 1.970 238 L HA -0.151 4.189 4.340 0.000 0.000 0.212 238 L C 2.497 179.366 176.870 -0.000 0.000 1.071 238 L CA 1.749 56.550 54.840 -0.065 0.000 0.751 238 L CB -0.677 41.471 42.059 0.149 0.000 0.889 238 L HN 0.591 nan 8.230 nan 0.000 0.432 239 V N -2.346 117.600 119.914 0.054 0.000 2.255 239 V HA -0.286 3.834 4.120 0.000 0.000 0.247 239 V C 2.320 178.410 176.094 -0.007 0.000 1.051 239 V CA 1.753 64.095 62.300 0.069 0.000 1.018 239 V CB -0.961 30.869 31.823 0.013 0.000 0.641 239 V HN 0.390 nan 8.190 nan 0.000 0.445 240 K N -0.031 120.328 120.400 -0.069 0.000 2.160 240 K HA -0.244 4.077 4.320 0.000 0.000 0.206 240 K C 2.220 178.708 176.600 -0.187 0.000 1.047 240 K CA 2.063 58.294 56.287 -0.093 0.000 0.930 240 K CB -0.202 32.247 32.500 -0.086 0.000 0.720 240 K HN 0.587 nan 8.250 nan 0.000 0.450 241 E N 0.337 120.314 120.200 -0.372 0.000 2.028 241 E HA -0.088 4.262 4.350 0.000 0.000 0.190 241 E C 1.578 177.820 176.600 -0.597 0.000 0.984 241 E CA 1.025 56.998 56.400 -0.712 0.000 0.800 241 E CB -0.161 28.691 29.700 -1.413 0.000 0.758 241 E HN 0.124 nan 8.360 nan 0.000 0.448 242 F N 1.340 121.012 119.950 -0.464 0.000 2.154 242 F HA -0.214 4.312 4.527 -0.000 0.000 0.301 242 F C 2.226 178.002 175.800 -0.040 0.000 1.087 242 F CA 1.594 59.478 58.000 -0.193 0.000 1.274 242 F CB -0.573 38.308 39.000 -0.198 0.000 1.009 242 F HN 0.198 nan 8.300 nan 0.000 0.485 243 N N 0.213 118.978 118.700 0.107 0.000 2.058 243 N HA -0.213 4.527 4.740 0.000 0.000 0.191 243 N C 1.900 177.468 175.510 0.096 0.000 1.037 243 N CA 1.242 54.347 53.050 0.091 0.000 0.848 243 N CB -0.038 38.471 38.487 0.037 0.000 1.021 243 N HN 0.245 nan 8.380 nan 0.000 0.422 244 K N -0.082 120.321 120.400 0.005 0.000 2.059 244 K HA -0.209 4.111 4.320 0.000 0.000 0.212 244 K C 1.916 178.546 176.600 0.050 0.000 1.050 244 K CA 1.649 57.919 56.287 -0.029 0.000 0.927 244 K CB -0.319 31.971 32.500 -0.350 0.000 0.714 244 K HN 0.399 nan 8.250 nan 0.000 0.447 245 Y N 0.721 120.933 120.300 -0.147 0.000 2.352 245 Y HA -0.178 4.372 4.550 0.001 0.000 0.292 245 Y C 1.619 177.651 175.900 0.219 0.000 1.136 245 Y CA 0.487 58.649 58.100 0.103 0.000 1.227 245 Y CB 0.199 38.846 38.460 0.312 0.000 0.991 245 Y HN 0.107 nan 8.280 nan 0.000 0.545 246 D N -1.786 118.828 120.400 0.356 0.000 2.350 246 D HA -0.016 4.624 4.640 0.000 0.000 0.213 246 D C 1.601 178.009 176.300 0.180 0.000 1.031 246 D CA 0.705 54.866 54.000 0.267 0.000 0.861 246 D CB 0.155 41.107 40.800 0.253 0.000 0.926 246 D HN 0.222 nan 8.370 nan 0.000 0.520 247 T N -0.554 114.104 114.554 0.173 0.000 3.044 247 T HA -0.047 4.303 4.350 0.000 0.000 0.237 247 T C 0.797 175.584 174.700 0.146 0.000 1.001 247 T CA 0.365 62.548 62.100 0.138 0.000 1.160 247 T CB 0.363 69.306 68.868 0.125 0.000 0.889 247 T HN -0.091 nan 8.240 nan 0.000 0.442 248 D N 0.956 121.478 120.400 0.203 0.000 2.895 248 D HA 0.302 4.942 4.640 0.000 0.000 0.258 248 D C 1.665 178.093 176.300 0.213 0.000 1.311 248 D CA -0.232 53.889 54.000 0.201 0.000 0.843 248 D CB -0.309 40.640 40.800 0.248 0.000 1.055 248 D HN 0.298 nan 8.370 nan 0.000 0.486 249 G N -0.071 108.825 108.800 0.161 0.000 2.545 249 G HA2 -0.356 3.604 3.960 0.000 0.000 0.222 249 G HA3 -0.356 3.604 3.960 0.000 0.000 0.222 249 G C 1.520 176.451 174.900 0.051 0.000 1.126 249 G CA 1.130 46.298 45.100 0.114 0.000 0.754 249 G HN 0.422 nan 8.290 nan 0.000 0.583 250 S N -0.303 115.415 115.700 0.029 0.000 2.423 250 S HA -0.004 4.466 4.470 0.000 0.000 0.231 250 S C 1.810 176.367 174.600 -0.072 0.000 1.014 250 S CA 1.345 59.535 58.200 -0.017 0.000 0.965 250 S CB -0.114 63.078 63.200 -0.015 0.000 0.785 250 S HN 0.413 nan 8.310 nan 0.000 0.495 251 K N -0.990 119.342 120.400 -0.115 0.000 2.699 251 K HA 0.259 4.579 4.320 0.000 0.000 0.210 251 K C -0.249 176.007 176.600 -0.572 0.000 1.076 251 K CA -0.207 55.899 56.287 -0.301 0.000 1.109 251 K CB 0.397 32.696 32.500 -0.336 0.000 0.862 251 K HN 0.447 nan 8.250 nan 0.000 0.470 252 W N -0.622 120.532 121.300 -0.243 0.000 3.826 252 W HA 0.261 4.921 4.660 0.001 0.000 0.176 252 W C -0.089 176.180 176.519 -0.416 0.000 1.041 252 W CA -0.529 56.541 57.345 -0.459 0.000 1.499 252 W CB 0.684 29.566 29.460 -0.962 0.000 0.617 252 W HN -0.167 nan 8.180 nan 0.000 0.918 253 I N 3.766 124.290 120.570 -0.075 0.000 2.436 253 I HA 0.099 4.269 4.170 0.000 0.000 0.289 253 I C 0.274 176.348 176.117 -0.073 0.000 1.083 253 I CA 0.230 61.502 61.300 -0.046 0.000 1.372 253 I CB -0.210 37.773 38.000 -0.028 0.000 1.408 253 I HN -0.192 nan 8.210 nan 0.000 0.516 254 K N 6.206 126.533 120.400 -0.121 0.000 2.168 254 K HA 0.496 4.816 4.320 0.000 0.000 0.239 254 K C -0.070 176.416 176.600 -0.191 0.000 0.999 254 K CA -0.779 55.373 56.287 -0.225 0.000 0.900 254 K CB 1.391 33.573 32.500 -0.529 0.000 1.111 254 K HN 0.396 nan 8.250 nan 0.000 0.452 255 Q N 0.905 120.621 119.800 -0.141 0.000 2.345 255 Q HA 0.375 4.715 4.340 0.000 0.000 0.268 255 Q C -1.118 174.933 176.000 0.085 0.000 1.054 255 Q CA -0.876 54.912 55.803 -0.025 0.000 0.835 255 Q CB 1.762 30.495 28.738 -0.008 0.000 1.339 255 Q HN 0.579 nan 8.270 nan 0.000 0.447 256 Y N 0.600 120.913 120.300 0.022 0.000 2.442 256 Y HA 0.528 5.078 4.550 0.000 0.000 0.344 256 Y C -1.229 174.690 175.900 0.031 0.000 0.976 256 Y CA -0.566 57.593 58.100 0.098 0.000 1.040 256 Y CB 2.099 40.669 38.460 0.184 0.000 1.228 256 Y HN 0.669 nan 8.280 nan 0.000 0.451 257 T N 2.333 116.359 114.554 -0.880 0.000 2.879 257 T HA 0.827 5.177 4.350 0.000 0.000 0.290 257 T C -0.288 173.678 174.700 -1.223 0.000 0.993 257 T CA -0.465 61.122 62.100 -0.854 0.000 0.975 257 T CB 1.272 69.879 68.868 -0.435 0.000 0.981 257 T HN 1.021 nan 8.240 nan 0.000 0.439 258 G N 1.605 109.495 108.800 -1.516 0.000 2.630 258 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 258 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 258 G C -1.373 172.842 174.900 -1.142 0.000 1.285 258 G CA -1.012 43.367 45.100 -1.202 0.000 0.958 258 G HN 0.694 nan 8.290 nan 0.000 0.479 259 I N 1.264 121.596 120.570 -0.395 0.000 2.339 259 I HA 0.232 4.402 4.170 0.000 0.000 0.290 259 I C 0.170 176.404 176.117 0.195 0.000 0.994 259 I CA -1.143 60.091 61.300 -0.109 0.000 1.191 259 I CB 1.536 39.504 38.000 -0.054 0.000 1.343 259 I HN 0.336 nan 8.210 nan 0.000 0.458 260 N N 4.963 123.848 118.700 0.310 0.000 2.438 260 N HA 0.054 4.794 4.740 0.000 0.000 0.267 260 N C 1.062 176.664 175.510 0.154 0.000 1.222 260 N CA 0.333 53.559 53.050 0.294 0.000 0.930 260 N CB 1.242 39.866 38.487 0.229 0.000 1.083 260 N HN 0.780 nan 8.380 nan 0.000 0.476 261 A N 4.839 127.740 122.820 0.135 0.000 2.084 261 A HA -0.068 4.252 4.320 0.000 0.000 0.221 261 A C 1.047 178.670 177.584 0.065 0.000 1.161 261 A CA 0.937 53.027 52.037 0.089 0.000 0.653 261 A CB -0.181 18.868 19.000 0.081 0.000 0.802 261 A HN 0.733 nan 8.150 nan 0.000 0.457 262 I N -0.001 120.607 120.570 0.063 0.000 2.405 262 I HA 0.265 4.435 4.170 0.000 0.000 0.280 262 I C 0.762 176.907 176.117 0.048 0.000 1.027 262 I CA 0.443 61.770 61.300 0.045 0.000 1.161 262 I CB 1.187 39.207 38.000 0.034 0.000 1.300 262 I HN 0.424 nan 8.210 nan 0.000 0.463 263 S N 3.681 119.406 115.700 0.042 0.000 2.012 263 S HA -0.198 4.272 4.470 0.000 0.000 0.252 263 S C 0.544 175.169 174.600 0.042 0.000 1.285 263 S CA 0.352 58.575 58.200 0.039 0.000 1.201 263 S CB -1.292 61.932 63.200 0.041 0.000 1.497 263 S HN 0.742 nan 8.310 nan 0.000 0.616 264 K N 0.385 120.814 120.400 0.049 0.000 2.948 264 K HA -0.222 4.098 4.320 0.000 0.000 0.253 264 K C 0.251 176.873 176.600 0.037 0.000 0.970 264 K CA 1.618 57.929 56.287 0.041 0.000 0.716 264 K CB -0.983 31.531 32.500 0.024 0.000 1.249 264 K HN 0.564 nan 8.250 nan 0.000 0.483 268 S N 3.194 118.993 115.700 0.165 0.000 2.513 268 S HA 0.954 5.424 4.470 0.000 0.000 0.299 268 S C -0.842 173.868 174.600 0.183 0.000 1.087 268 S CA -0.496 57.752 58.200 0.080 0.000 1.012 268 S CB 1.909 65.112 63.200 0.006 0.000 1.044 268 S HN 1.435 nan 8.310 nan 0.000 0.485 269 I N -1.350 119.332 120.570 0.187 0.000 2.802 269 I HA 0.584 4.754 4.170 0.000 0.000 0.298 269 I C -1.490 174.703 176.117 0.127 0.000 1.176 269 I CA -0.922 60.485 61.300 0.179 0.000 1.025 269 I CB 2.111 40.264 38.000 0.256 0.000 1.243 269 I HN 0.413 nan 8.210 nan 0.000 0.424 270 D N 4.076 124.517 120.400 0.068 0.000 2.302 270 D HA 0.394 5.034 4.640 0.000 0.000 0.248 270 D C -0.571 175.739 176.300 0.016 0.000 1.094 270 D CA 0.010 54.024 54.000 0.023 0.000 0.897 270 D CB 2.761 43.558 40.800 -0.004 0.000 1.200 270 D HN 0.291 nan 8.370 nan 0.000 0.429 271 V N 1.755 121.656 119.914 -0.022 0.000 2.409 271 V HA 0.625 4.745 4.120 0.000 0.000 0.291 271 V C 0.851 176.944 176.094 -0.002 0.000 1.020 271 V CA -0.320 61.964 62.300 -0.026 0.000 0.848 271 V CB 1.509 33.270 31.823 -0.104 0.000 0.990 271 V HN 0.754 nan 8.190 nan 0.000 0.430 272 G N 1.762 110.569 108.800 0.012 0.000 3.324 272 G HA2 0.189 4.149 3.960 0.000 0.000 0.188 272 G HA3 0.189 4.149 3.960 0.000 0.000 0.188 272 G C 0.656 175.609 174.900 0.088 0.000 1.384 272 G CA -0.061 45.105 45.100 0.110 0.000 0.841 272 G HN 0.521 nan 8.290 nan 0.000 0.758 273 Y N 2.192 122.422 120.300 -0.117 0.000 2.096 273 Y HA -0.306 4.245 4.550 0.001 0.000 0.276 273 Y C 3.114 178.414 175.900 -0.999 0.000 1.209 273 Y CA 1.623 59.271 58.100 -0.754 0.000 1.137 273 Y CB -0.061 38.159 38.460 -0.400 0.000 0.956 273 Y HN 0.447 nan 8.280 nan 0.000 0.506 274 E N 1.557 121.560 120.200 -0.328 0.000 2.273 274 E HA -0.240 4.111 4.350 0.000 0.000 0.198 274 E C 1.686 178.134 176.600 -0.254 0.000 1.002 274 E CA 1.239 57.462 56.400 -0.295 0.000 0.828 274 E CB -0.569 29.033 29.700 -0.163 0.000 0.747 274 E HN 0.570 nan 8.360 nan 0.000 0.491 275 R N 0.133 120.527 120.500 -0.177 0.000 2.083 275 R HA -0.131 4.209 4.340 0.000 0.000 0.237 275 R C 2.441 178.581 176.300 -0.266 0.000 1.137 275 R CA 2.248 58.361 56.100 0.022 0.000 0.951 275 R CB -0.518 30.035 30.300 0.422 0.000 0.851 275 R HN 0.460 nan 8.270 nan 0.000 0.434 276 F N -2.110 117.564 119.950 -0.460 0.000 2.678 276 F HA 0.258 4.784 4.527 -0.000 0.000 0.291 276 F C 1.656 177.263 175.800 -0.322 0.000 1.123 276 F CA -0.111 57.503 58.000 -0.643 0.000 1.395 276 F CB -0.366 38.161 39.000 -0.789 0.000 1.121 276 F HN -0.185 nan 8.300 nan 0.000 0.592 277 L N 1.112 122.005 121.223 -0.549 0.000 2.156 277 L HA 0.073 4.413 4.340 0.000 0.000 0.208 277 L C 2.720 179.681 176.870 0.153 0.000 1.095 277 L CA 1.156 55.933 54.840 -0.106 0.000 0.770 277 L CB -1.017 40.953 42.059 -0.147 0.000 0.914 277 L HN 0.442 nan 8.230 nan 0.000 0.439 278 G N 0.930 109.751 108.800 0.036 0.000 2.511 278 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 278 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 278 G C -0.813 174.056 174.900 -0.052 0.000 1.218 278 G CA 0.699 45.869 45.100 0.117 0.000 0.788 278 G HN 0.288 nan 8.290 nan 0.000 0.560 279 P HA -0.022 nan 4.420 nan 0.000 0.220 279 P C 1.423 178.757 177.300 0.056 0.000 1.148 279 P CA 1.330 64.268 63.100 -0.270 0.000 0.803 279 P CB 0.093 31.460 31.700 -0.555 0.000 0.782 280 E N 0.722 120.957 120.200 0.059 0.000 2.219 280 E HA -0.197 4.153 4.350 0.000 0.000 0.198 280 E C 1.683 178.263 176.600 -0.032 0.000 0.998 280 E CA 0.947 57.428 56.400 0.134 0.000 0.818 280 E CB -1.290 28.459 29.700 0.083 0.000 0.741 280 E HN 0.346 nan 8.360 nan 0.000 0.477 281 I N -2.380 118.079 120.570 -0.185 0.000 2.700 281 I HA -0.165 4.005 4.170 0.000 0.000 0.261 281 I C 1.538 177.477 176.117 -0.297 0.000 1.219 281 I CA 0.850 61.947 61.300 -0.338 0.000 1.463 281 I CB -0.430 37.317 38.000 -0.421 0.000 1.092 281 I HN -0.096 nan 8.210 nan 0.000 0.452 282 F N 1.536 121.300 119.950 -0.311 0.000 2.171 282 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 282 F C 1.871 177.291 175.800 -0.633 0.000 1.090 282 F CA 1.885 59.601 58.000 -0.473 0.000 1.293 282 F CB -0.495 38.101 39.000 -0.673 0.000 1.013 282 F HN 0.031 nan 8.300 nan 0.000 0.486 283 F N -2.280 117.635 119.950 -0.058 0.000 2.569 283 F HA 0.059 4.586 4.527 -0.001 0.000 0.295 283 F C 0.535 175.931 175.800 -0.673 0.000 1.115 283 F CA 0.637 58.429 58.000 -0.345 0.000 1.450 283 F CB -0.518 38.246 39.000 -0.394 0.000 1.107 283 F HN -0.081 nan 8.300 nan 0.000 0.563 284 H N -1.311 117.635 119.070 -0.206 0.000 2.439 284 H HA 0.227 4.782 4.556 -0.001 0.000 0.228 284 H C -2.083 173.049 175.328 -0.327 0.000 1.423 284 H CA -1.495 54.334 56.048 -0.364 0.000 1.386 284 H CB 0.522 29.766 29.762 -0.864 0.000 1.641 284 H HN -0.153 nan 8.280 nan 0.000 0.508 285 P HA -0.238 nan 4.420 nan 0.000 0.220 285 P C 1.383 178.715 177.300 0.053 0.000 1.144 285 P CA 1.241 64.335 63.100 -0.009 0.000 0.800 285 P CB 0.285 32.055 31.700 0.116 0.000 0.772 286 E N -1.589 118.680 120.200 0.114 0.000 2.409 286 E HA -0.168 4.182 4.350 0.000 0.000 0.198 286 E C 1.150 177.886 176.600 0.227 0.000 1.024 286 E CA 0.624 57.113 56.400 0.148 0.000 0.861 286 E CB -0.860 28.926 29.700 0.144 0.000 0.788 286 E HN 0.155 nan 8.360 nan 0.000 0.521 287 F N 1.807 121.699 119.950 -0.097 0.000 2.146 287 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 287 F C 2.402 178.047 175.800 -0.258 0.000 1.096 287 F CA 1.231 59.126 58.000 -0.175 0.000 1.275 287 F CB -0.342 38.478 39.000 -0.300 0.000 1.008 287 F HN 0.194 nan 8.300 nan 0.000 0.480 288 A N -1.700 121.044 122.820 -0.127 0.000 2.456 288 A HA 0.186 4.506 4.320 0.000 0.000 0.237 288 A C 0.394 177.969 177.584 -0.016 0.000 1.217 288 A CA -0.181 51.773 52.037 -0.138 0.000 0.962 288 A CB -0.312 18.476 19.000 -0.353 0.000 1.079 288 A HN 0.307 nan 8.150 nan 0.000 0.536 289 N N 0.258 118.964 118.700 0.009 0.000 2.442 289 N HA 0.400 5.140 4.740 0.000 0.000 0.274 289 N C -2.477 173.072 175.510 0.065 0.000 1.002 289 N CA -1.680 51.399 53.050 0.048 0.000 0.910 289 N CB 2.000 40.531 38.487 0.073 0.000 1.244 289 N HN -0.190 nan 8.380 nan 0.000 0.492 290 P HA 0.018 nan 4.420 nan 0.000 0.225 290 P C -0.120 177.212 177.300 0.053 0.000 1.156 290 P CA 0.752 63.879 63.100 0.045 0.000 0.787 290 P CB 0.376 32.096 31.700 0.034 0.000 0.802 291 D N -2.199 118.249 120.400 0.079 0.000 2.367 291 D HA 0.084 4.724 4.640 0.000 0.000 0.207 291 D C -0.087 176.314 176.300 0.169 0.000 1.034 291 D CA 0.384 54.441 54.000 0.095 0.000 0.861 291 D CB 0.329 41.177 40.800 0.080 0.000 0.943 291 D HN 0.156 nan 8.370 nan 0.000 0.515 292 F N 1.012 120.956 119.950 -0.010 0.000 2.529 292 F HA 0.279 4.807 4.527 0.002 0.000 0.320 292 F C 0.564 176.360 175.800 -0.006 0.000 1.118 292 F CA -0.504 57.488 58.000 -0.012 0.000 0.915 292 F CB 1.972 40.955 39.000 -0.027 0.000 1.161 292 F HN -0.260 nan 8.300 nan 0.000 0.445 293 T N 0.151 114.336 114.554 -0.614 0.000 3.130 293 T HA 0.210 4.561 4.350 0.000 0.000 0.288 293 T C 0.169 174.579 174.700 -0.484 0.000 0.936 293 T CA -0.211 61.661 62.100 -0.380 0.000 0.897 293 T CB -0.176 68.593 68.868 -0.165 0.000 1.178 293 T HN 0.555 nan 8.240 nan 0.000 0.543 294 Q N 2.587 121.828 119.800 -0.932 0.000 2.313 294 Q HA 0.295 4.635 4.340 0.000 0.000 0.266 294 Q C -2.616 173.212 176.000 -0.287 0.000 0.989 294 Q CA -1.746 53.730 55.803 -0.546 0.000 0.890 294 Q CB 0.887 29.310 28.738 -0.525 0.000 1.200 294 Q HN 0.242 nan 8.270 nan 0.000 0.396 295 P HA 0.032 nan 4.420 nan 0.000 0.275 295 P C 0.376 177.671 177.300 -0.008 0.000 1.228 295 P CA -0.039 63.011 63.100 -0.083 0.000 0.786 295 P CB 0.684 32.328 31.700 -0.092 0.000 0.927 296 I N 2.047 122.608 120.570 -0.016 0.000 2.335 296 I HA -0.303 3.867 4.170 0.000 0.000 0.251 296 I C 1.706 177.835 176.117 0.019 0.000 1.129 296 I CA 1.968 63.273 61.300 0.008 0.000 1.402 296 I CB -0.042 37.897 38.000 -0.102 0.000 1.069 296 I HN 0.340 nan 8.210 nan 0.000 0.424 297 S N -0.162 115.561 115.700 0.038 0.000 2.382 297 S HA -0.218 4.252 4.470 0.000 0.000 0.228 297 S C 1.814 176.445 174.600 0.051 0.000 1.027 297 S CA 1.285 59.519 58.200 0.057 0.000 0.991 297 S CB -0.538 62.702 63.200 0.068 0.000 0.823 297 S HN 0.584 nan 8.310 nan 0.000 0.469 298 E N 0.798 121.018 120.200 0.034 0.000 2.072 298 E HA -0.044 4.306 4.350 0.000 0.000 0.190 298 E C 2.173 178.800 176.600 0.045 0.000 0.982 298 E CA 1.125 57.544 56.400 0.031 0.000 0.803 298 E CB -0.285 29.415 29.700 -0.000 0.000 0.755 298 E HN 0.389 nan 8.360 nan 0.000 0.453 299 V N 1.013 120.962 119.914 0.059 0.000 2.332 299 V HA -0.246 3.874 4.120 0.000 0.000 0.248 299 V C 2.376 178.503 176.094 0.055 0.000 1.055 299 V CA 1.338 63.687 62.300 0.081 0.000 1.038 299 V CB -0.442 31.461 31.823 0.133 0.000 0.651 299 V HN 0.132 nan 8.190 nan 0.000 0.450 300 V N 0.411 120.355 119.914 0.049 0.000 2.343 300 V HA -0.301 3.819 4.120 0.000 0.000 0.247 300 V C 2.362 178.472 176.094 0.027 0.000 1.051 300 V CA 2.428 64.747 62.300 0.032 0.000 1.036 300 V CB -0.707 31.143 31.823 0.045 0.000 0.654 300 V HN 0.623 nan 8.190 nan 0.000 0.451 301 D N -0.021 120.424 120.400 0.075 0.000 2.092 301 D HA -0.238 4.402 4.640 0.000 0.000 0.193 301 D C 2.231 178.569 176.300 0.064 0.000 0.994 301 D CA 1.837 55.907 54.000 0.118 0.000 0.828 301 D CB -0.160 40.718 40.800 0.131 0.000 0.963 301 D HN 0.565 nan 8.370 nan 0.000 0.450 302 E N -0.406 119.823 120.200 0.049 0.000 2.070 302 E HA -0.192 4.158 4.350 0.000 0.000 0.197 302 E C 2.165 178.774 176.600 0.014 0.000 1.004 302 E CA 1.393 57.815 56.400 0.036 0.000 0.805 302 E CB -0.055 29.669 29.700 0.040 0.000 0.744 302 E HN 0.152 nan 8.360 nan 0.000 0.451 303 V N 1.550 121.465 119.914 0.001 0.000 2.220 303 V HA -0.313 3.807 4.120 0.000 0.000 0.246 303 V C 2.478 178.538 176.094 -0.056 0.000 1.049 303 V CA 2.181 64.469 62.300 -0.020 0.000 1.003 303 V CB -0.499 31.308 31.823 -0.026 0.000 0.634 303 V HN 0.384 nan 8.190 nan 0.000 0.444 304 I N -0.307 120.189 120.570 -0.122 0.000 2.399 304 I HA -0.279 3.891 4.170 0.000 0.000 0.254 304 I C 2.604 178.646 176.117 -0.126 0.000 1.146 304 I CA 1.214 62.379 61.300 -0.225 0.000 1.412 304 I CB -0.472 37.172 38.000 -0.593 0.000 1.076 304 I HN 0.396 nan 8.210 nan 0.000 0.432 305 Q N 0.382 120.159 119.800 -0.039 0.000 2.187 305 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 305 Q C 1.832 177.839 176.000 0.011 0.000 0.957 305 Q CA 0.974 56.789 55.803 0.020 0.000 0.857 305 Q CB -0.387 28.383 28.738 0.053 0.000 0.929 305 Q HN 0.554 nan 8.270 nan 0.000 0.453 306 N N -0.173 118.528 118.700 0.002 0.000 2.459 306 N HA -0.058 4.682 4.740 0.000 0.000 0.181 306 N C 0.503 176.013 175.510 0.001 0.000 1.046 306 N CA 0.192 53.246 53.050 0.006 0.000 0.904 306 N CB 0.113 38.605 38.487 0.008 0.000 0.964 306 N HN 0.168 nan 8.380 nan 0.000 0.444 307 C N 1.110 120.403 119.300 -0.012 0.000 2.470 307 C HA 0.311 4.771 4.460 0.000 0.000 0.350 307 C C -1.932 173.058 174.990 0.000 0.000 1.341 307 C CA -1.180 57.831 59.018 -0.011 0.000 2.440 307 C CB 0.595 28.318 27.740 -0.030 0.000 2.295 307 C HN 0.186 nan 8.230 nan 0.000 0.645 308 P HA 0.031 nan 4.420 nan 0.000 0.264 308 P C 0.728 178.038 177.300 0.018 0.000 1.193 308 P CA 0.279 63.386 63.100 0.013 0.000 0.763 308 P CB 0.227 31.936 31.700 0.015 0.000 0.810 309 I N 4.078 124.662 120.570 0.024 0.000 2.248 309 I HA -0.267 3.903 4.170 0.000 0.000 0.248 309 I C 1.251 177.391 176.117 0.038 0.000 1.107 309 I CA 1.859 63.179 61.300 0.034 0.000 1.373 309 I CB -0.467 37.553 38.000 0.033 0.000 1.055 309 I HN 0.350 nan 8.210 nan 0.000 0.418 310 D N -0.609 119.810 120.400 0.031 0.000 2.371 310 D HA -0.070 4.570 4.640 0.000 0.000 0.234 310 D C 1.601 177.921 176.300 0.034 0.000 1.049 310 D CA 0.547 54.566 54.000 0.032 0.000 0.907 310 D CB -0.168 40.648 40.800 0.027 0.000 0.891 310 D HN 0.371 nan 8.370 nan 0.000 0.531 311 V N -0.405 119.527 119.914 0.031 0.000 3.382 311 V HA 0.110 4.230 4.120 0.000 0.000 0.296 311 V C 1.850 177.954 176.094 0.017 0.000 1.529 311 V CA -0.131 62.185 62.300 0.026 0.000 1.048 311 V CB 0.114 31.949 31.823 0.019 0.000 0.878 311 V HN -0.072 nan 8.190 nan 0.000 0.442 312 R N 0.113 120.628 120.500 0.026 0.000 2.073 312 R HA -0.078 4.262 4.340 0.000 0.000 0.234 312 R C 2.303 178.673 176.300 0.116 0.000 1.134 312 R CA 1.795 57.903 56.100 0.013 0.000 0.952 312 R CB -0.258 30.089 30.300 0.078 0.000 0.850 312 R HN 0.393 nan 8.270 nan 0.000 0.433 313 R N 0.072 120.672 120.500 0.168 0.000 2.081 313 R HA -0.090 4.250 4.340 0.000 0.000 0.235 313 R C -0.681 175.712 176.300 0.155 0.000 1.131 313 R CA 1.432 57.656 56.100 0.207 0.000 0.960 313 R CB -1.033 29.342 30.300 0.125 0.000 0.856 313 R HN 0.191 nan 8.270 nan 0.000 0.436 314 P HA -0.136 nan 4.420 nan 0.000 0.218 314 P C 1.011 178.348 177.300 0.061 0.000 1.149 314 P CA 1.155 64.297 63.100 0.071 0.000 0.817 314 P CB 0.049 31.780 31.700 0.052 0.000 0.785 315 L N -2.632 118.602 121.223 0.018 0.000 2.027 315 L HA -0.192 4.148 4.340 0.000 0.000 0.206 315 L C 2.400 179.260 176.870 -0.017 0.000 1.074 315 L CA 1.593 56.405 54.840 -0.046 0.000 0.745 315 L CB -1.053 40.909 42.059 -0.162 0.000 0.898 315 L HN -0.025 nan 8.230 nan 0.000 0.433 316 Y N 0.127 120.446 120.300 0.031 0.000 2.274 316 Y HA -0.245 4.304 4.550 -0.000 0.000 0.290 316 Y C 2.523 178.441 175.900 0.031 0.000 1.145 316 Y CA 1.289 59.406 58.100 0.028 0.000 1.203 316 Y CB -0.326 38.147 38.460 0.022 0.000 0.984 316 Y HN 0.070 nan 8.280 nan 0.000 0.533 317 K N 0.292 120.810 120.400 0.197 0.000 2.555 317 K HA -0.057 4.263 4.320 0.000 0.000 0.193 317 K C 0.123 176.785 176.600 0.104 0.000 1.032 317 K CA 0.493 56.855 56.287 0.126 0.000 1.004 317 K CB -0.127 32.433 32.500 0.100 0.000 0.804 317 K HN 0.245 nan 8.250 nan 0.000 0.496 318 N N 0.648 119.408 118.700 0.101 0.000 2.700 318 N HA 0.131 4.871 4.740 0.000 0.000 0.242 318 N C -1.377 174.182 175.510 0.082 0.000 1.541 318 N CA -0.201 52.905 53.050 0.092 0.000 0.764 318 N CB 0.529 39.072 38.487 0.093 0.000 1.319 318 N HN -0.035 nan 8.380 nan 0.000 0.518 319 I N 2.129 122.752 120.570 0.088 0.000 2.301 319 I HA 0.231 4.401 4.170 0.000 0.000 0.292 319 I C 0.101 176.274 176.117 0.094 0.000 1.046 319 I CA -0.572 60.775 61.300 0.079 0.000 1.282 319 I CB 1.249 39.299 38.000 0.084 0.000 1.409 319 I HN -0.088 nan 8.210 nan 0.000 0.484 320 V N 7.485 127.453 119.914 0.089 0.000 2.472 320 V HA 0.394 4.514 4.120 0.000 0.000 0.290 320 V C 0.350 176.510 176.094 0.110 0.000 1.037 320 V CA -0.662 61.710 62.300 0.120 0.000 0.908 320 V CB 1.842 33.729 31.823 0.107 0.000 0.985 320 V HN 0.497 nan 8.190 nan 0.000 0.454 321 L N 3.028 124.322 121.223 0.118 0.000 2.379 321 L HA 0.687 5.027 4.340 0.000 0.000 0.269 321 L C 0.235 177.112 176.870 0.011 0.000 1.084 321 L CA 0.033 54.896 54.840 0.039 0.000 0.802 321 L CB 1.687 43.740 42.059 -0.009 0.000 1.175 321 L HN 0.725 nan 8.230 nan 0.000 0.448 322 S N 0.754 116.426 115.700 -0.046 0.000 2.605 322 S HA 0.716 5.187 4.470 0.000 0.000 0.279 322 S C -0.690 173.861 174.600 -0.082 0.000 1.166 322 S CA 0.155 58.334 58.200 -0.035 0.000 0.975 322 S CB 1.286 64.505 63.200 0.032 0.000 1.111 322 S HN 1.149 nan 8.310 nan 0.000 0.465 323 G N 2.243 110.966 108.800 -0.128 0.000 2.465 323 G HA2 0.290 4.250 3.960 0.000 0.000 0.681 323 G HA3 0.290 4.250 3.960 0.000 0.000 0.681 323 G C 0.635 175.381 174.900 -0.256 0.000 1.340 323 G CA -0.027 44.984 45.100 -0.149 0.000 0.884 323 G HN 1.394 nan 8.290 nan 0.000 0.650 324 G N -0.418 108.222 108.800 -0.266 0.000 2.470 324 G HA2 0.100 4.060 3.960 0.000 0.000 0.220 324 G HA3 0.100 4.060 3.960 0.000 0.000 0.220 324 G C 1.772 176.454 174.900 -0.363 0.000 1.121 324 G CA 1.918 46.816 45.100 -0.336 0.000 0.766 324 G HN 1.238 nan 8.290 nan 0.000 0.553 325 S N -0.098 115.442 115.700 -0.265 0.000 2.603 325 S HA -0.002 4.468 4.470 0.000 0.000 0.220 325 S C 2.143 176.481 174.600 -0.437 0.000 0.967 325 S CA 1.178 59.251 58.200 -0.212 0.000 0.920 325 S CB 0.023 63.264 63.200 0.069 0.000 0.773 325 S HN 0.646 nan 8.310 nan 0.000 0.529 326 T N -1.538 112.656 114.554 -0.600 0.000 3.134 326 T HA 0.299 4.649 4.350 0.000 0.000 0.260 326 T C 1.195 175.597 174.700 -0.497 0.000 1.027 326 T CA -0.203 61.328 62.100 -0.949 0.000 0.913 326 T CB -0.068 68.404 68.868 -0.660 0.000 1.046 326 T HN 0.084 nan 8.240 nan 0.000 0.553 327 M N 0.581 119.912 119.600 -0.448 0.000 2.514 327 M HA 0.370 4.850 4.480 0.000 0.000 0.258 327 M C -0.179 176.007 176.300 -0.190 0.000 1.119 327 M CA -0.375 54.726 55.300 -0.331 0.000 1.111 327 M CB -0.937 31.425 32.600 -0.398 0.000 1.390 327 M HN 0.258 nan 8.290 nan 0.000 0.475 328 F N 1.575 121.529 119.950 0.008 0.000 2.629 328 F HA 0.019 4.546 4.527 0.000 0.000 0.369 328 F C 1.404 177.319 175.800 0.192 0.000 1.125 328 F CA 0.117 58.203 58.000 0.144 0.000 1.330 328 F CB -0.060 39.083 39.000 0.239 0.000 1.071 328 F HN 0.011 nan 8.300 nan 0.000 0.595 329 R N 3.060 123.803 120.500 0.405 0.000 2.502 329 R HA -0.060 4.280 4.340 0.000 0.000 0.292 329 R C 0.013 176.505 176.300 0.320 0.000 0.998 329 R CA 0.549 56.825 56.100 0.293 0.000 1.056 329 R CB -0.107 30.346 30.300 0.255 0.000 0.939 329 R HN 0.802 nan 8.270 nan 0.000 0.411 330 D N 2.732 123.272 120.400 0.234 0.000 3.070 330 D HA -0.265 4.375 4.640 0.000 0.000 0.210 330 D C 0.514 176.938 176.300 0.206 0.000 1.103 330 D CA 1.125 55.236 54.000 0.185 0.000 0.980 330 D CB -1.225 39.673 40.800 0.163 0.000 1.100 330 D HN 0.536 nan 8.370 nan 0.000 0.423 331 F N 1.433 121.482 119.950 0.165 0.000 2.046 331 F HA -0.113 4.414 4.527 0.001 0.000 0.297 331 F C 2.410 178.295 175.800 0.141 0.000 1.123 331 F CA 2.829 60.946 58.000 0.194 0.000 1.199 331 F CB -0.548 38.547 39.000 0.158 0.000 0.972 331 F HN 0.046 nan 8.300 nan 0.000 0.474 332 G N -0.121 108.805 108.800 0.210 0.000 2.418 332 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 332 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 332 G C 1.789 176.679 174.900 -0.017 0.000 1.158 332 G CA 0.792 45.937 45.100 0.075 0.000 0.771 332 G HN 0.404 nan 8.290 nan 0.000 0.545 333 R N 0.254 120.755 120.500 0.002 0.000 2.096 333 R HA -0.171 4.169 4.340 0.000 0.000 0.240 333 R C 2.560 178.799 176.300 -0.102 0.000 1.139 333 R CA 1.930 58.012 56.100 -0.029 0.000 0.952 333 R CB -0.234 30.062 30.300 -0.006 0.000 0.854 333 R HN 0.278 nan 8.270 nan 0.000 0.436 334 R N 0.866 121.257 120.500 -0.182 0.000 2.115 334 R HA -0.015 4.325 4.340 0.000 0.000 0.230 334 R C 2.190 178.287 176.300 -0.339 0.000 1.111 334 R CA 1.284 57.164 56.100 -0.366 0.000 0.976 334 R CB -0.759 29.150 30.300 -0.651 0.000 0.870 334 R HN 0.418 nan 8.270 nan 0.000 0.445 335 L N 0.079 121.172 121.223 -0.216 0.000 2.027 335 L HA -0.166 4.174 4.340 0.000 0.000 0.206 335 L C 2.353 179.192 176.870 -0.052 0.000 1.074 335 L CA 1.914 56.706 54.840 -0.080 0.000 0.745 335 L CB -0.378 41.587 42.059 -0.157 0.000 0.898 335 L HN 0.440 nan 8.230 nan 0.000 0.433 336 Q N -0.256 119.514 119.800 -0.051 0.000 2.050 336 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 336 Q C 2.369 178.345 176.000 -0.041 0.000 0.980 336 Q CA 1.655 57.446 55.803 -0.021 0.000 0.840 336 Q CB -0.053 28.680 28.738 -0.008 0.000 0.898 336 Q HN 0.382 nan 8.270 nan 0.000 0.424 337 R N 0.155 120.611 120.500 -0.073 0.000 2.082 337 R HA -0.178 4.162 4.340 0.000 0.000 0.234 337 R C 1.551 177.805 176.300 -0.076 0.000 1.136 337 R CA 2.069 58.122 56.100 -0.078 0.000 0.935 337 R CB -0.192 30.045 30.300 -0.105 0.000 0.842 337 R HN 0.320 nan 8.270 nan 0.000 0.430 338 D N 0.701 121.040 120.400 -0.100 0.000 2.123 338 D HA -0.178 4.462 4.640 0.000 0.000 0.196 338 D C 1.838 178.121 176.300 -0.028 0.000 0.992 338 D CA 0.816 54.773 54.000 -0.072 0.000 0.833 338 D CB -0.286 40.462 40.800 -0.087 0.000 0.954 338 D HN 0.164 nan 8.370 nan 0.000 0.455 339 L N 1.132 122.350 121.223 -0.009 0.000 2.046 339 L HA -0.138 4.202 4.340 0.000 0.000 0.208 339 L C 1.881 178.742 176.870 -0.015 0.000 1.077 339 L CA 1.778 56.630 54.840 0.021 0.000 0.747 339 L CB -0.311 41.785 42.059 0.062 0.000 0.896 339 L HN -0.133 nan 8.230 nan 0.000 0.432 340 K N -1.035 119.344 120.400 -0.036 0.000 2.147 340 K HA -0.144 4.176 4.320 0.000 0.000 0.205 340 K C 2.168 178.734 176.600 -0.057 0.000 1.049 340 K CA 1.344 57.593 56.287 -0.062 0.000 0.936 340 K CB -0.116 32.352 32.500 -0.053 0.000 0.722 340 K HN 0.325 nan 8.250 nan 0.000 0.446 341 R N -0.075 120.399 120.500 -0.043 0.000 2.073 341 R HA -0.078 4.262 4.340 0.000 0.000 0.234 341 R C 2.340 178.622 176.300 -0.030 0.000 1.134 341 R CA 1.768 57.846 56.100 -0.036 0.000 0.952 341 R CB -0.503 29.778 30.300 -0.033 0.000 0.850 341 R HN 0.146 nan 8.270 nan 0.000 0.433 342 T N 0.652 115.194 114.554 -0.021 0.000 2.746 342 T HA -0.104 4.247 4.350 0.000 0.000 0.267 342 T C 1.915 176.602 174.700 -0.021 0.000 1.039 342 T CA 1.113 63.207 62.100 -0.009 0.000 1.142 342 T CB -0.161 68.714 68.868 0.011 0.000 0.866 342 T HN 0.003 nan 8.240 nan 0.000 0.444 343 V N 1.590 121.475 119.914 -0.049 0.000 2.323 343 V HA -0.124 3.996 4.120 0.000 0.000 0.244 343 V C 2.201 178.242 176.094 -0.088 0.000 1.041 343 V CA 1.748 63.989 62.300 -0.097 0.000 1.025 343 V CB -0.362 31.321 31.823 -0.233 0.000 0.656 343 V HN 0.395 nan 8.190 nan 0.000 0.451 344 D N 0.231 120.585 120.400 -0.078 0.000 2.144 344 D HA -0.103 4.537 4.640 0.000 0.000 0.199 344 D C 2.173 178.449 176.300 -0.040 0.000 0.984 344 D CA 1.497 55.461 54.000 -0.061 0.000 0.834 344 D CB -0.285 40.484 40.800 -0.053 0.000 0.955 344 D HN 0.472 nan 8.370 nan 0.000 0.465 345 A N 1.109 123.909 122.820 -0.032 0.000 1.883 345 A HA -0.221 4.099 4.320 0.000 0.000 0.217 345 A C 2.199 179.773 177.584 -0.017 0.000 1.186 345 A CA 1.821 53.846 52.037 -0.021 0.000 0.624 345 A CB -0.587 18.404 19.000 -0.015 0.000 0.822 345 A HN 0.164 nan 8.150 nan 0.000 0.444 346 R N -0.907 119.583 120.500 -0.017 0.000 2.105 346 R HA -0.123 4.217 4.340 0.000 0.000 0.239 346 R C 1.482 177.775 176.300 -0.013 0.000 1.135 346 R CA 1.613 57.707 56.100 -0.010 0.000 0.967 346 R CB -0.346 29.952 30.300 -0.004 0.000 0.861 346 R HN 0.380 nan 8.270 nan 0.000 0.442 347 L N 1.012 122.221 121.223 -0.023 0.000 2.478 347 L HA 0.015 4.355 4.340 0.000 0.000 0.223 347 L C 2.197 179.057 176.870 -0.017 0.000 1.140 347 L CA 1.402 56.229 54.840 -0.022 0.000 0.842 347 L CB -0.386 41.653 42.059 -0.034 0.000 0.953 347 L HN 0.168 nan 8.230 nan 0.000 0.452 348 K N -0.522 119.868 120.400 -0.017 0.000 2.076 348 K HA -0.109 4.211 4.320 0.000 0.000 0.204 348 K C 2.087 178.682 176.600 -0.009 0.000 1.051 348 K CA 0.823 57.102 56.287 -0.013 0.000 0.949 348 K CB -0.003 32.489 32.500 -0.014 0.000 0.726 348 K HN 0.088 nan 8.250 nan 0.000 0.443 349 L N 1.318 122.536 121.223 -0.007 0.000 2.042 349 L HA -0.190 4.150 4.340 0.000 0.000 0.210 349 L C 2.228 179.097 176.870 -0.003 0.000 1.076 349 L CA 1.532 56.370 54.840 -0.004 0.000 0.749 349 L CB -0.523 41.535 42.059 -0.002 0.000 0.893 349 L HN 0.144 nan 8.230 nan 0.000 0.432 350 S N -0.864 114.834 115.700 -0.003 0.000 2.363 350 S HA -0.295 4.175 4.470 0.000 0.000 0.218 350 S C 1.841 176.440 174.600 -0.002 0.000 1.035 350 S CA 1.544 59.743 58.200 -0.001 0.000 1.043 350 S CB -0.480 62.719 63.200 -0.001 0.000 0.986 350 S HN 0.538 nan 8.310 nan 0.000 0.423 351 E N 1.160 121.358 120.200 -0.004 0.000 2.068 351 E HA -0.307 4.043 4.350 0.000 0.000 0.207 351 E C 1.995 178.593 176.600 -0.003 0.000 1.032 351 E CA 1.798 58.196 56.400 -0.004 0.000 0.839 351 E CB -0.263 29.434 29.700 -0.006 0.000 0.758 351 E HN 0.566 nan 8.360 nan 0.000 0.457 352 E N 0.286 120.484 120.200 -0.003 0.000 2.048 352 E HA -0.233 4.117 4.350 0.000 0.000 0.202 352 E C 2.213 178.813 176.600 -0.001 0.000 1.021 352 E CA 1.254 57.653 56.400 -0.003 0.000 0.825 352 E CB -0.268 29.430 29.700 -0.003 0.000 0.756 352 E HN 0.288 nan 8.360 nan 0.000 0.454 353 L N 1.206 122.429 121.223 -0.001 0.000 2.051 353 L HA -0.132 4.209 4.340 0.000 0.000 0.214 353 L C 1.103 177.973 176.870 0.001 0.000 1.076 353 L CA 1.539 56.380 54.840 0.000 0.000 0.758 353 L CB -0.731 41.329 42.059 0.001 0.000 0.890 353 L HN 0.011 nan 8.230 nan 0.000 0.433 360 P HA 0.174 nan 4.420 nan 0.000 0.282 360 P C -0.715 176.580 177.300 -0.009 0.000 1.262 360 P CA -0.330 62.767 63.100 -0.004 0.000 0.773 360 P CB 0.977 32.674 31.700 -0.005 0.000 0.879 361 K N 4.417 124.814 120.400 -0.005 0.000 2.524 361 K HA 0.034 4.354 4.320 0.000 0.000 0.279 361 K C -2.005 174.584 176.600 -0.018 0.000 0.993 361 K CA -0.972 55.310 56.287 -0.008 0.000 1.030 361 K CB -0.197 32.302 32.500 -0.002 0.000 0.891 361 K HN 0.289 nan 8.250 nan 0.000 0.488 362 P HA -0.052 nan 4.420 nan 0.000 0.267 362 P C -0.696 176.573 177.300 -0.051 0.000 1.201 362 P CA 0.211 63.286 63.100 -0.040 0.000 0.775 362 P CB 0.268 31.947 31.700 -0.034 0.000 0.854 363 I N -1.029 119.485 120.570 -0.092 0.000 2.315 363 I HA 0.366 4.536 4.170 0.000 0.000 0.291 363 I C 0.049 176.092 176.117 -0.123 0.000 1.006 363 I CA -0.827 60.396 61.300 -0.128 0.000 1.265 363 I CB 1.089 38.926 38.000 -0.272 0.000 1.387 363 I HN 0.113 nan 8.210 nan 0.000 0.475 364 D N 6.271 126.639 120.400 -0.054 0.000 2.338 364 D HA 0.212 4.852 4.640 0.000 0.000 0.255 364 D C -0.620 175.681 176.300 0.000 0.000 1.237 364 D CA 0.041 54.029 54.000 -0.019 0.000 0.883 364 D CB 1.217 42.026 40.800 0.015 0.000 1.087 364 D HN 0.340 nan 8.370 nan 0.000 0.485 365 V N 5.617 125.522 119.914 -0.015 0.000 2.311 365 V HA 0.236 4.356 4.120 0.000 0.000 0.275 365 V C 0.141 176.268 176.094 0.055 0.000 1.022 365 V CA -0.556 61.765 62.300 0.034 0.000 0.830 365 V CB 1.109 32.923 31.823 -0.015 0.000 1.012 365 V HN 0.483 nan 8.190 nan 0.000 0.452 366 Q N 3.297 123.148 119.800 0.086 0.000 2.316 366 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 366 Q C -1.204 174.846 176.000 0.084 0.000 0.987 366 Q CA -0.574 55.273 55.803 0.073 0.000 0.852 366 Q CB 2.890 31.672 28.738 0.073 0.000 1.287 366 Q HN 0.529 nan 8.270 nan 0.000 0.448 367 V N 5.172 125.129 119.914 0.072 0.000 2.293 367 V HA 0.243 4.363 4.120 0.000 0.000 0.275 367 V C -0.110 176.036 176.094 0.088 0.000 1.021 367 V CA -0.584 61.764 62.300 0.081 0.000 0.815 367 V CB 0.877 32.739 31.823 0.065 0.000 1.025 367 V HN 0.673 nan 8.190 nan 0.000 0.448 368 I N 4.704 125.339 120.570 0.107 0.000 2.588 368 I HA 0.315 4.485 4.170 0.000 0.000 0.283 368 I C 0.704 176.909 176.117 0.148 0.000 1.119 368 I CA 0.548 61.926 61.300 0.129 0.000 1.419 368 I CB 1.165 39.257 38.000 0.152 0.000 1.394 368 I HN 0.689 nan 8.210 nan 0.000 0.562 369 T N 4.200 118.828 114.554 0.123 0.000 2.886 369 T HA 0.652 5.002 4.350 0.000 0.000 0.292 369 T C -0.558 174.165 174.700 0.039 0.000 1.012 369 T CA -0.727 61.392 62.100 0.033 0.000 0.982 369 T CB 2.151 71.013 68.868 -0.011 0.000 1.018 369 T HN 0.757 nan 8.240 nan 0.000 0.451 370 H N 1.170 120.197 119.070 -0.072 0.000 2.960 370 H HA 0.478 5.034 4.556 -0.000 0.000 0.303 370 H C 0.031 175.246 175.328 -0.189 0.000 1.412 370 H CA -0.764 55.214 56.048 -0.116 0.000 1.227 370 H CB 0.562 30.319 29.762 -0.009 0.000 1.912 370 H HN 0.636 nan 8.280 nan 0.000 0.583 371 H N -0.051 119.070 119.070 0.085 0.000 2.529 371 H HA 0.081 4.637 4.556 0.000 0.000 0.277 371 H C 0.918 176.198 175.328 -0.079 0.000 0.999 371 H CA 0.848 56.877 56.048 -0.031 0.000 1.256 371 H CB 0.530 30.272 29.762 -0.033 0.000 1.402 371 H HN 0.304 nan 8.280 nan 0.000 0.566 372 M N 0.421 120.086 119.600 0.108 0.000 2.383 372 M HA 0.078 4.558 4.480 0.000 0.000 0.247 372 M C 1.622 177.951 176.300 0.048 0.000 1.117 372 M CA 0.036 55.343 55.300 0.011 0.000 0.995 372 M CB 0.010 32.454 32.600 -0.259 0.000 1.480 372 M HN 0.193 nan 8.290 nan 0.000 0.485 373 Q N 0.680 120.355 119.800 -0.207 0.000 2.082 373 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 373 Q C 2.072 177.944 176.000 -0.213 0.000 1.002 373 Q CA 2.049 57.661 55.803 -0.318 0.000 0.868 373 Q CB -0.398 28.034 28.738 -0.511 0.000 0.931 373 Q HN 0.495 nan 8.270 nan 0.000 0.414 374 R N -0.131 120.173 120.500 -0.326 0.000 2.133 374 R HA -0.187 4.154 4.340 0.000 0.000 0.247 374 R C 0.304 176.183 176.300 -0.701 0.000 1.151 374 R CA 1.567 57.315 56.100 -0.586 0.000 0.971 374 R CB 0.038 29.861 30.300 -0.795 0.000 0.866 374 R HN 0.358 nan 8.270 nan 0.000 0.447 375 Y N -1.446 118.873 120.300 0.031 0.000 2.577 375 Y HA 0.369 4.919 4.550 0.000 0.000 0.307 375 Y C 1.032 177.072 175.900 0.234 0.000 0.940 375 Y CA -0.355 57.818 58.100 0.121 0.000 1.132 375 Y CB 0.890 39.413 38.460 0.104 0.000 1.184 375 Y HN 0.105 nan 8.280 nan 0.000 0.611 376 A N -0.053 122.923 122.820 0.260 0.000 1.873 376 A HA -0.186 4.134 4.320 0.000 0.000 0.218 376 A C 2.149 179.900 177.584 0.277 0.000 1.193 376 A CA 2.441 54.666 52.037 0.312 0.000 0.629 376 A CB -0.858 18.299 19.000 0.262 0.000 0.826 376 A HN 0.344 nan 8.150 nan 0.000 0.447 377 V N -2.275 117.768 119.914 0.215 0.000 2.282 377 V HA -0.303 3.817 4.120 0.000 0.000 0.249 377 V C 2.202 178.386 176.094 0.149 0.000 1.057 377 V CA 2.188 64.574 62.300 0.144 0.000 1.032 377 V CB -1.020 30.886 31.823 0.138 0.000 0.645 377 V HN 0.847 nan 8.190 nan 0.000 0.447 378 W N -0.081 121.295 121.300 0.127 0.000 2.358 378 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 378 W C 2.316 178.891 176.519 0.093 0.000 1.208 378 W CA 1.722 59.122 57.345 0.090 0.000 1.274 378 W CB -0.390 29.123 29.460 0.088 0.000 1.138 378 W HN 0.319 nan 8.180 nan 0.000 0.515 379 F N 0.948 121.048 119.950 0.249 0.000 2.171 379 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 379 F C 2.169 177.888 175.800 -0.135 0.000 1.090 379 F CA 2.211 60.278 58.000 0.110 0.000 1.293 379 F CB -1.005 38.127 39.000 0.220 0.000 1.013 379 F HN -0.116 nan 8.300 nan 0.000 0.486 380 G N -0.177 108.446 108.800 -0.295 0.000 2.433 380 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 380 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 380 G C 1.985 176.595 174.900 -0.483 0.000 1.186 380 G CA 0.664 45.494 45.100 -0.449 0.000 0.779 380 G HN 0.607 nan 8.290 nan 0.000 0.543 381 G N 0.334 108.874 108.800 -0.433 0.000 2.469 381 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 381 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 381 G C 2.119 176.613 174.900 -0.677 0.000 1.150 381 G CA 1.754 46.561 45.100 -0.488 0.000 0.763 381 G HN 0.541 nan 8.290 nan 0.000 0.561 382 S N -0.469 114.695 115.700 -0.893 0.000 2.368 382 S HA -0.062 4.408 4.470 0.000 0.000 0.224 382 S C 2.474 176.741 174.600 -0.555 0.000 1.029 382 S CA 1.392 59.091 58.200 -0.834 0.000 0.988 382 S CB -0.231 62.384 63.200 -0.975 0.000 0.838 382 S HN 0.173 nan 8.310 nan 0.000 0.462 383 M N 0.829 120.066 119.600 -0.604 0.000 2.175 383 M HA 0.046 4.526 4.480 0.000 0.000 0.264 383 M C 2.150 178.241 176.300 -0.348 0.000 1.063 383 M CA 0.948 55.967 55.300 -0.467 0.000 1.119 383 M CB -1.478 30.754 32.600 -0.614 0.000 1.377 383 M HN 0.441 nan 8.290 nan 0.000 0.415 384 L N 0.801 121.787 121.223 -0.395 0.000 2.056 384 L HA 0.042 4.382 4.340 0.000 0.000 0.207 384 L C 2.287 178.881 176.870 -0.459 0.000 1.078 384 L CA 1.871 56.518 54.840 -0.321 0.000 0.749 384 L CB -0.931 40.951 42.059 -0.294 0.000 0.901 384 L HN 0.213 nan 8.230 nan 0.000 0.433 385 A N -1.714 120.646 122.820 -0.766 0.000 2.216 385 A HA -0.031 4.289 4.320 0.000 0.000 0.214 385 A C 2.151 179.472 177.584 -0.439 0.000 1.160 385 A CA 1.336 52.644 52.037 -1.216 0.000 0.725 385 A CB -0.580 17.710 19.000 -1.183 0.000 0.784 385 A HN 0.528 nan 8.150 nan 0.000 0.472 386 S N -0.475 115.078 115.700 -0.244 0.000 2.524 386 S HA 0.038 4.508 4.470 0.000 0.000 0.216 386 S C 1.071 175.668 174.600 -0.005 0.000 0.987 386 S CA 0.541 58.697 58.200 -0.074 0.000 0.909 386 S CB -0.105 63.041 63.200 -0.090 0.000 0.781 386 S HN 0.794 nan 8.310 nan 0.000 0.521 387 T N 0.519 115.074 114.554 0.002 0.000 2.909 387 T HA 0.336 4.686 4.350 0.000 0.000 0.289 387 T C -2.272 172.490 174.700 0.103 0.000 1.005 387 T CA -1.735 60.384 62.100 0.032 0.000 1.084 387 T CB 1.220 70.097 68.868 0.015 0.000 0.975 387 T HN -0.192 nan 8.240 nan 0.000 0.509 388 P HA -0.060 nan 4.420 nan 0.000 0.218 388 P C 1.381 178.696 177.300 0.025 0.000 1.149 388 P CA 0.782 63.882 63.100 0.001 0.000 0.817 388 P CB 0.115 31.781 31.700 -0.057 0.000 0.785 389 E N -0.947 119.245 120.200 -0.013 0.000 2.110 389 E HA -0.225 4.125 4.350 0.000 0.000 0.193 389 E C 1.718 178.225 176.600 -0.154 0.000 0.988 389 E CA 0.765 57.096 56.400 -0.116 0.000 0.804 389 E CB -0.593 29.032 29.700 -0.124 0.000 0.745 389 E HN 0.161 nan 8.360 nan 0.000 0.458 390 F N 0.202 120.043 119.950 -0.182 0.000 2.250 390 F HA -0.206 4.321 4.527 0.000 0.000 0.301 390 F C 1.268 176.860 175.800 -0.347 0.000 1.077 390 F CA 1.280 59.096 58.000 -0.306 0.000 1.348 390 F CB -0.178 38.641 39.000 -0.301 0.000 1.040 390 F HN 0.068 nan 8.300 nan 0.000 0.509 391 Y N 0.388 120.427 120.300 -0.436 0.000 2.457 391 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 391 Y C 2.311 177.964 175.900 -0.412 0.000 1.125 391 Y CA 1.159 58.917 58.100 -0.569 0.000 1.254 391 Y CB -0.628 37.567 38.460 -0.442 0.000 1.012 391 Y HN 0.190 nan 8.280 nan 0.000 0.555 392 Q N -0.607 119.063 119.800 -0.216 0.000 2.311 392 Q HA -0.047 4.294 4.340 0.000 0.000 0.203 392 Q C 2.011 177.857 176.000 -0.257 0.000 0.954 392 Q CA 1.348 57.031 55.803 -0.200 0.000 0.885 392 Q CB 0.018 28.626 28.738 -0.217 0.000 0.963 392 Q HN 0.475 nan 8.270 nan 0.000 0.471 393 V N -3.057 116.621 119.914 -0.393 0.000 3.647 393 V HA 0.198 4.318 4.120 0.000 0.000 0.279 393 V C 0.568 176.506 176.094 -0.260 0.000 1.314 393 V CA -0.455 61.667 62.300 -0.297 0.000 1.125 393 V CB -0.201 31.420 31.823 -0.336 0.000 0.907 393 V HN 0.154 nan 8.190 nan 0.000 0.434 394 C N 1.904 120.981 119.300 -0.372 0.000 2.466 394 C HA 0.509 4.969 4.460 0.000 0.000 0.379 394 C C 0.415 175.326 174.990 -0.132 0.000 1.251 394 C CA -0.236 58.620 59.018 -0.269 0.000 2.263 394 C CB -0.292 27.310 27.740 -0.229 0.000 2.511 394 C HN 0.730 nan 8.230 nan 0.000 0.573 395 H N 1.096 120.292 119.070 0.211 0.000 2.800 395 H HA 0.341 4.897 4.556 0.000 0.000 0.291 395 H C 0.847 176.318 175.328 0.238 0.000 1.076 395 H CA 0.002 56.177 56.048 0.211 0.000 1.452 395 H CB 0.485 30.393 29.762 0.243 0.000 1.461 395 H HN 0.737 nan 8.280 nan 0.000 0.488 396 T N -0.422 114.279 114.554 0.245 0.000 2.788 396 T HA 0.098 4.448 4.350 0.000 0.000 0.280 396 T C 1.449 176.206 174.700 0.095 0.000 0.984 396 T CA -1.026 61.176 62.100 0.170 0.000 0.972 396 T CB 1.446 70.401 68.868 0.146 0.000 1.039 396 T HN 0.628 nan 8.240 nan 0.000 0.530 397 K N 0.213 120.664 120.400 0.086 0.000 2.057 397 K HA -0.105 4.215 4.320 0.000 0.000 0.206 397 K C 2.359 178.953 176.600 -0.010 0.000 1.050 397 K CA 1.234 57.519 56.287 -0.004 0.000 0.935 397 K CB -0.201 32.360 32.500 0.101 0.000 0.715 397 K HN 0.702 nan 8.250 nan 0.000 0.439 398 K N 0.696 121.114 120.400 0.031 0.000 2.044 398 K HA -0.212 4.108 4.320 0.000 0.000 0.210 398 K C 1.415 178.016 176.600 0.002 0.000 1.049 398 K CA 2.117 58.418 56.287 0.024 0.000 0.927 398 K CB -0.060 32.464 32.500 0.040 0.000 0.713 398 K HN 0.163 nan 8.250 nan 0.000 0.443 399 D N -0.499 119.911 120.400 0.016 0.000 2.178 399 D HA -0.169 4.471 4.640 0.000 0.000 0.202 399 D C 1.742 178.005 176.300 -0.061 0.000 0.974 399 D CA 0.899 54.903 54.000 0.006 0.000 0.841 399 D CB -0.189 40.653 40.800 0.070 0.000 0.953 399 D HN 0.292 nan 8.370 nan 0.000 0.478 400 Y N 1.878 122.019 120.300 -0.266 0.000 2.181 400 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 400 Y C 2.093 177.840 175.900 -0.256 0.000 1.146 400 Y CA 1.625 59.477 58.100 -0.414 0.000 1.164 400 Y CB -0.013 37.867 38.460 -0.967 0.000 0.982 400 Y HN -0.084 nan 8.280 nan 0.000 0.515 401 E N -0.325 119.787 120.200 -0.148 0.000 2.208 401 E HA -0.144 4.206 4.350 0.000 0.000 0.193 401 E C 1.548 178.064 176.600 -0.140 0.000 0.988 401 E CA 1.354 57.673 56.400 -0.135 0.000 0.828 401 E CB 0.029 29.712 29.700 -0.028 0.000 0.763 401 E HN 0.629 nan 8.360 nan 0.000 0.478 402 E N -0.616 119.515 120.200 -0.114 0.000 2.481 402 E HA 0.135 4.485 4.350 0.000 0.000 0.198 402 E C 1.097 177.636 176.600 -0.101 0.000 1.027 402 E CA 0.210 56.559 56.400 -0.086 0.000 0.900 402 E CB 0.711 30.384 29.700 -0.045 0.000 0.993 402 E HN 0.271 nan 8.360 nan 0.000 0.482 403 I N -0.882 119.597 120.570 -0.151 0.000 4.916 403 I HA 0.246 4.416 4.170 0.000 0.000 0.335 403 I C 0.813 176.803 176.117 -0.212 0.000 1.274 403 I CA 0.025 61.241 61.300 -0.141 0.000 1.365 403 I CB 1.305 39.250 38.000 -0.091 0.000 1.395 403 I HN 0.086 nan 8.210 nan 0.000 0.485 404 G N 2.610 111.190 108.800 -0.366 0.000 2.592 404 G HA2 -0.120 3.840 3.960 0.000 0.000 0.684 404 G HA3 -0.120 3.840 3.960 0.000 0.000 0.684 404 G C -2.508 172.043 174.900 -0.581 0.000 1.291 404 G CA -0.255 44.546 45.100 -0.498 0.000 0.891 404 G HN -0.068 nan 8.290 nan 0.000 0.544 405 P HA -0.039 nan 4.420 nan 0.000 0.226 405 P C 1.812 179.099 177.300 -0.022 0.000 1.153 405 P CA 1.870 64.957 63.100 -0.023 0.000 0.777 405 P CB -0.145 31.624 31.700 0.115 0.000 0.794 406 S N 0.656 116.294 115.700 -0.105 0.000 2.500 406 S HA -0.138 4.332 4.470 0.000 0.000 0.239 406 S C 2.062 176.609 174.600 -0.089 0.000 0.989 406 S CA 0.882 59.029 58.200 -0.088 0.000 0.951 406 S CB -1.654 61.492 63.200 -0.090 0.000 0.759 406 S HN 0.353 nan 8.310 nan 0.000 0.523 407 I N -1.384 119.118 120.570 -0.114 0.000 2.546 407 I HA 0.041 4.212 4.170 0.000 0.000 0.255 407 I C 1.625 177.495 176.117 -0.412 0.000 1.163 407 I CA 0.705 61.908 61.300 -0.162 0.000 1.457 407 I CB -0.806 37.127 38.000 -0.112 0.000 1.092 407 I HN 0.225 nan 8.210 nan 0.000 0.434 408 C N 1.375 120.483 119.300 -0.321 0.000 2.551 408 C HA 0.224 4.684 4.460 0.000 0.000 0.284 408 C C 2.606 177.518 174.990 -0.130 0.000 1.329 408 C CA -0.046 58.760 59.018 -0.353 0.000 1.683 408 C CB -1.784 25.945 27.740 -0.018 0.000 1.730 408 C HN 0.468 nan 8.230 nan 0.000 0.591 409 R N -0.045 120.406 120.500 -0.082 0.000 2.115 409 R HA -0.027 4.314 4.340 0.000 0.000 0.226 409 R C 0.552 176.895 176.300 0.073 0.000 1.100 409 R CA 0.855 56.950 56.100 -0.008 0.000 0.980 409 R CB -0.080 30.215 30.300 -0.009 0.000 0.875 409 R HN 0.575 nan 8.270 nan 0.000 0.445 410 H N 0.453 119.523 119.070 -0.001 0.000 2.646 410 H HA 0.296 4.852 4.556 0.000 0.000 0.328 410 H C -1.228 174.222 175.328 0.204 0.000 0.998 410 H CA -0.677 55.418 56.048 0.077 0.000 1.225 410 H CB 0.590 30.396 29.762 0.073 0.000 1.457 410 H HN -0.130 nan 8.280 nan 0.000 0.505 411 N N 6.917 125.407 118.700 -0.351 0.000 2.501 411 N HA 0.211 4.951 4.740 0.000 0.000 0.245 411 N C -2.691 172.600 175.510 -0.364 0.000 0.974 411 N CA -1.525 51.389 53.050 -0.226 0.000 0.941 411 N CB 1.790 40.015 38.487 -0.437 0.000 1.122 411 N HN 0.518 nan 8.380 nan 0.000 0.507 412 P HA -0.033 nan 4.420 nan 0.000 0.267 412 P C 0.146 177.228 177.300 -0.363 0.000 1.205 412 P CA -0.140 62.842 63.100 -0.196 0.000 0.765 412 P CB 0.775 32.534 31.700 0.098 0.000 0.828 413 V N 5.515 125.127 119.914 -0.502 0.000 2.715 413 V HA 0.337 4.457 4.120 0.000 0.000 0.299 413 V C -0.648 174.965 176.094 -0.800 0.000 1.054 413 V CA 0.743 62.764 62.300 -0.465 0.000 1.077 413 V CB -0.696 30.788 31.823 -0.564 0.000 0.972 413 V HN 0.323 nan 8.190 nan 0.000 0.484 414 F N 3.267 123.224 119.950 0.011 0.000 2.715 414 F HA 0.845 5.372 4.527 0.001 0.000 0.318 414 F C 0.911 176.731 175.800 0.034 0.000 1.141 414 F CA 0.111 58.117 58.000 0.011 0.000 0.950 414 F CB 1.819 40.808 39.000 -0.018 0.000 1.374 414 F HN 0.691 nan 8.300 nan 0.000 0.477 415 G N -0.362 108.625 108.800 0.312 0.000 2.617 415 G HA2 -0.115 3.845 3.960 0.000 0.000 0.197 415 G HA3 -0.115 3.845 3.960 0.000 0.000 0.197 415 G C -0.401 174.684 174.900 0.308 0.000 1.017 415 G CA -0.123 45.147 45.100 0.284 0.000 0.713 415 G HN 0.595 nan 8.290 nan 0.000 0.481 416 V N 0.000 120.072 119.914 0.264 0.000 2.409 416 V HA 0.000 4.120 4.120 0.000 0.000 0.244 416 V CA 0.000 62.350 62.300 0.084 0.000 1.235 416 V CB 0.000 31.875 31.823 0.087 0.000 1.184 416 V HN 0.000 nan 8.190 nan 0.000 0.556