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 1p1z_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSLRYFVTAV SRPGLGEPRY MEVGYVDDTE FVXXXXXXXX XXYEPRARWM DATA SEQUENCE EQEGPEYWER ETQKAKGNEQ SFRVDLRTLL GYYNQSKGGS HTIQVISGcE DATA SEQUENCE VXXXXXXXRG YQQYAYDGCD YIALNEDLKT WTAADMAALI TKHKWEQAGE DATA SEQUENCE AERLRAYLEG TcVEWLRRYL KNGNATLLRT DSPKAHVTHH SRPEDKVTLR DATA SEQUENCE cWALGFYPAD ITLTWQLNGE ELIQDMELVE TRPAGDGTFQ KWASVVVPLG DATA SEQUENCE KEQYYTcHVY HQGLPEPLTL RW 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.350 175.328 0.036 0.000 0.993 3 H CA 0.000 56.061 56.048 0.021 0.000 1.023 3 H CB 0.000 29.764 29.762 0.004 0.000 1.292 4 S N 0.956 116.682 115.700 0.045 0.000 2.596 4 S HA 0.744 5.213 4.470 -0.000 0.000 0.270 4 S C -1.758 172.874 174.600 0.054 0.000 1.155 4 S CA -0.230 58.014 58.200 0.072 0.000 0.827 4 S CB 1.743 65.022 63.200 0.131 0.000 1.130 4 S HN 1.910 nan 8.310 nan 0.000 0.467 5 L N 1.303 122.566 121.223 0.066 0.000 2.381 5 L HA 0.795 5.135 4.340 -0.000 0.000 0.274 5 L C -0.797 176.109 176.870 0.060 0.000 0.988 5 L CA -0.201 54.646 54.840 0.012 0.000 0.824 5 L CB 1.592 43.603 42.059 -0.079 0.000 1.263 5 L HN 0.901 nan 8.230 nan 0.000 0.410 6 R N 3.625 124.144 120.500 0.032 0.000 2.673 6 R HA 0.542 4.882 4.340 -0.000 0.000 0.281 6 R C -1.746 174.552 176.300 -0.004 0.000 0.991 6 R CA -0.759 55.394 56.100 0.087 0.000 0.896 6 R CB 2.101 32.505 30.300 0.174 0.000 1.201 6 R HN 0.471 nan 8.270 nan 0.000 0.457 7 Y N 1.279 121.810 120.300 0.385 0.000 2.420 7 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 7 Y C -0.372 175.874 175.900 0.578 0.000 1.094 7 Y CA -0.623 57.676 58.100 0.332 0.000 1.126 7 Y CB 1.334 39.922 38.460 0.213 0.000 1.217 7 Y HN 0.420 nan 8.280 nan 0.000 0.462 8 F N 2.468 122.567 119.950 0.248 0.000 2.434 8 F HA 0.441 4.968 4.527 -0.000 0.000 0.355 8 F C -0.587 175.210 175.800 -0.005 0.000 1.115 8 F CA -1.077 56.993 58.000 0.116 0.000 1.010 8 F CB 1.111 40.221 39.000 0.183 0.000 1.234 8 F HN 0.072 nan 8.300 nan 0.000 0.439 9 V N 2.666 122.604 119.914 0.040 0.000 2.607 9 V HA 0.369 4.489 4.120 -0.000 0.000 0.289 9 V C 0.074 175.991 176.094 -0.295 0.000 1.053 9 V CA 0.002 62.196 62.300 -0.177 0.000 0.996 9 V CB 1.789 33.522 31.823 -0.150 0.000 0.995 9 V HN 0.666 nan 8.190 nan 0.000 0.476 10 T N 3.981 118.262 114.554 -0.455 0.000 2.965 10 T HA 0.605 4.955 4.350 -0.000 0.000 0.306 10 T C -0.377 174.122 174.700 -0.335 0.000 0.991 10 T CA -0.233 61.663 62.100 -0.340 0.000 1.001 10 T CB 1.287 70.030 68.868 -0.208 0.000 0.984 10 T HN 0.865 nan 8.240 nan 0.000 0.446 11 A N 3.347 126.030 122.820 -0.228 0.000 2.399 11 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 11 A C -0.342 177.247 177.584 0.007 0.000 1.367 11 A CA -0.523 51.486 52.037 -0.047 0.000 0.842 11 A CB 0.452 19.367 19.000 -0.142 0.000 1.142 11 A HN 0.647 nan 8.150 nan 0.000 0.495 12 V N 3.644 123.577 119.914 0.032 0.000 2.257 12 V HA 0.190 4.310 4.120 -0.000 0.000 0.269 12 V C 0.783 176.917 176.094 0.066 0.000 1.040 12 V CA -0.208 62.119 62.300 0.046 0.000 0.813 12 V CB 0.840 32.670 31.823 0.013 0.000 1.065 12 V HN 0.972 nan 8.190 nan 0.000 0.457 13 S N 5.965 121.720 115.700 0.092 0.000 2.506 13 S HA 0.146 4.616 4.470 -0.000 0.000 0.291 13 S C 0.444 175.084 174.600 0.066 0.000 1.230 13 S CA -0.497 57.750 58.200 0.078 0.000 1.107 13 S CB 0.015 63.264 63.200 0.082 0.000 0.942 13 S HN 0.763 nan 8.310 nan 0.000 0.502 14 R N 3.354 123.881 120.500 0.046 0.000 2.790 14 R HA 0.374 4.714 4.340 -0.000 0.000 0.274 14 R C -2.880 173.437 176.300 0.028 0.000 1.334 14 R CA -2.221 53.901 56.100 0.036 0.000 1.543 14 R CB -0.523 29.793 30.300 0.026 0.000 1.154 14 R HN 0.411 nan 8.270 nan 0.000 0.601 15 P HA -0.068 nan 4.420 nan 0.000 0.269 15 P C 0.798 178.106 177.300 0.013 0.000 1.211 15 P CA 1.434 64.544 63.100 0.016 0.000 0.781 15 P CB 0.532 32.239 31.700 0.012 0.000 0.877 16 G N 1.065 109.871 108.800 0.009 0.000 2.451 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 16 G C 0.534 175.438 174.900 0.008 0.000 1.033 16 G CA 0.248 45.352 45.100 0.007 0.000 0.633 16 G HN 0.556 nan 8.290 nan 0.000 0.537 17 L N 1.992 123.221 121.223 0.010 0.000 2.928 17 L HA 0.517 4.857 4.340 -0.000 0.000 0.236 17 L C 1.684 178.561 176.870 0.011 0.000 1.290 17 L CA 1.635 56.481 54.840 0.010 0.000 1.099 17 L CB -0.969 41.097 42.059 0.012 0.000 1.437 17 L HN 1.426 nan 8.230 nan 0.000 0.493 18 G N 0.174 108.981 108.800 0.010 0.000 2.545 18 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.240 18 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.240 18 G C -0.013 174.896 174.900 0.014 0.000 1.172 18 G CA -0.472 44.635 45.100 0.011 0.000 0.949 18 G HN 0.246 nan 8.290 nan 0.000 0.574 19 E N 1.407 121.618 120.200 0.018 0.000 2.264 19 E HA 0.573 4.923 4.350 -0.000 0.000 0.260 19 E C -2.511 174.112 176.600 0.037 0.000 0.961 19 E CA -1.589 54.825 56.400 0.025 0.000 0.834 19 E CB 1.297 31.010 29.700 0.022 0.000 1.230 19 E HN 0.261 nan 8.360 nan 0.000 0.412 20 P HA 0.094 nan 4.420 nan 0.000 0.267 20 P C -0.388 176.963 177.300 0.085 0.000 1.205 20 P CA 0.098 63.240 63.100 0.070 0.000 0.765 20 P CB 0.398 32.153 31.700 0.091 0.000 0.828 21 R N 3.542 124.084 120.500 0.069 0.000 2.267 21 R HA 0.251 4.591 4.340 -0.000 0.000 0.319 21 R C -1.121 175.238 176.300 0.099 0.000 1.067 21 R CA -0.322 55.818 56.100 0.067 0.000 0.936 21 R CB -0.111 30.205 30.300 0.026 0.000 1.006 21 R HN 0.512 nan 8.270 nan 0.000 0.452 22 Y N 5.581 125.870 120.300 -0.018 0.000 2.446 22 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 22 Y C -1.058 174.821 175.900 -0.035 0.000 0.984 22 Y CA -0.881 57.200 58.100 -0.033 0.000 1.058 22 Y CB 1.510 39.971 38.460 0.002 0.000 1.220 22 Y HN 0.506 nan 8.280 nan 0.000 0.455 23 M N 3.862 122.943 119.600 -0.864 0.000 2.667 23 M HA 0.506 4.986 4.480 -0.000 0.000 0.286 23 M C -1.639 174.167 176.300 -0.824 0.000 1.270 23 M CA -0.891 54.048 55.300 -0.602 0.000 0.826 23 M CB 2.880 35.303 32.600 -0.295 0.000 1.743 23 M HN 0.588 nan 8.290 nan 0.000 0.460 24 E N 0.944 120.913 120.200 -0.384 0.000 2.278 24 E HA 0.633 4.983 4.350 -0.000 0.000 0.272 24 E C -1.840 174.669 176.600 -0.152 0.000 0.890 24 E CA -0.549 55.714 56.400 -0.229 0.000 0.770 24 E CB 3.384 33.001 29.700 -0.137 0.000 1.212 24 E HN 0.369 nan 8.360 nan 0.000 0.415 25 V N 0.968 120.848 119.914 -0.056 0.000 2.962 25 V HA 0.785 4.905 4.120 -0.000 0.000 0.313 25 V C 0.090 176.058 176.094 -0.210 0.000 1.099 25 V CA -0.789 61.381 62.300 -0.216 0.000 0.971 25 V CB 2.271 33.938 31.823 -0.260 0.000 1.028 25 V HN 0.736 nan 8.190 nan 0.000 0.430 26 G N 1.055 109.394 108.800 -0.768 0.000 2.542 26 G HA2 0.734 4.694 3.960 -0.000 0.000 0.311 26 G HA3 0.734 4.694 3.960 -0.000 0.000 0.311 26 G C -2.100 172.314 174.900 -0.811 0.000 1.298 26 G CA -0.388 44.129 45.100 -0.973 0.000 0.973 26 G HN 0.472 nan 8.290 nan 0.000 0.487 27 Y N 0.511 120.847 120.300 0.059 0.000 2.396 27 Y HA 0.427 4.976 4.550 -0.000 0.000 0.332 27 Y C -0.259 175.744 175.900 0.171 0.000 1.034 27 Y CA -0.976 57.228 58.100 0.173 0.000 1.057 27 Y CB 2.420 40.789 38.460 -0.151 0.000 1.220 27 Y HN 0.423 nan 8.280 nan 0.000 0.440 28 V N 5.723 125.816 119.914 0.300 0.000 2.353 28 V HA 0.345 4.465 4.120 -0.000 0.000 0.264 28 V C -0.270 175.906 176.094 0.136 0.000 1.049 28 V CA 0.190 62.535 62.300 0.074 0.000 0.896 28 V CB -0.438 31.365 31.823 -0.034 0.000 1.025 28 V HN 0.968 nan 8.190 nan 0.000 0.475 29 D N 3.931 124.385 120.400 0.090 0.000 3.635 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.258 29 D C 0.367 176.687 176.300 0.034 0.000 1.899 29 D CA 0.998 55.029 54.000 0.052 0.000 1.163 29 D CB -0.194 40.636 40.800 0.051 0.000 0.848 29 D HN 0.660 nan 8.370 nan 0.000 1.044 30 D N 0.168 120.552 120.400 -0.027 0.000 2.403 30 D HA -0.029 4.611 4.640 -0.000 0.000 0.227 30 D C 0.403 176.754 176.300 0.085 0.000 0.995 30 D CA 1.024 54.967 54.000 -0.094 0.000 0.928 30 D CB -0.316 40.403 40.800 -0.134 0.000 0.887 30 D HN 0.106 nan 8.370 nan 0.000 0.529 31 T N 1.014 115.715 114.554 0.244 0.000 2.817 31 T HA 0.118 4.468 4.350 -0.000 0.000 0.293 31 T C 0.392 175.368 174.700 0.460 0.000 0.964 31 T CA -0.448 61.880 62.100 0.380 0.000 1.085 31 T CB 1.933 71.036 68.868 0.392 0.000 0.921 31 T HN 0.018 nan 8.240 nan 0.000 0.502 32 E N 1.339 121.723 120.200 0.307 0.000 2.374 32 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 32 E C 0.032 176.681 176.600 0.083 0.000 1.101 32 E CA -0.222 56.124 56.400 -0.090 0.000 0.907 32 E CB 0.396 30.007 29.700 -0.148 0.000 1.014 32 E HN 0.710 nan 8.360 nan 0.000 0.427 33 F N 1.065 120.870 119.950 -0.243 0.000 2.592 33 F HA 0.194 4.721 4.527 -0.000 0.000 0.357 33 F C -0.639 175.068 175.800 -0.154 0.000 0.808 33 F CA -0.115 57.753 58.000 -0.219 0.000 1.020 33 F CB 0.240 39.165 39.000 -0.125 0.000 0.951 33 F HN 0.223 nan 8.300 nan 0.000 0.642 46 E N 3.687 123.679 120.200 -0.347 0.000 2.480 46 E HA 0.205 4.555 4.350 -0.000 0.000 0.258 46 E C -2.387 174.048 176.600 -0.274 0.000 0.984 46 E CA -1.014 55.128 56.400 -0.431 0.000 0.930 46 E CB 1.447 30.968 29.700 -0.299 0.000 0.936 46 E HN 0.618 nan 8.360 nan 0.000 0.466 47 P HA 0.126 nan 4.420 nan 0.000 0.281 47 P C -0.345 176.923 177.300 -0.054 0.000 1.249 47 P CA -0.352 62.766 63.100 0.030 0.000 0.810 47 P CB 1.221 33.150 31.700 0.383 0.000 1.008 48 R N 0.795 121.240 120.500 -0.092 0.000 2.565 48 R HA 0.367 4.707 4.340 -0.000 0.000 0.347 48 R C -0.112 176.103 176.300 -0.142 0.000 1.010 48 R CA -0.170 55.863 56.100 -0.111 0.000 1.126 48 R CB 0.649 30.879 30.300 -0.117 0.000 1.331 48 R HN 0.538 nan 8.270 nan 0.000 0.552 49 A N 1.378 124.051 122.820 -0.244 0.000 2.508 49 A HA 0.315 4.635 4.320 -0.000 0.000 0.336 49 A C 0.574 177.739 177.584 -0.698 0.000 1.360 49 A CA -0.630 51.118 52.037 -0.482 0.000 0.841 49 A CB 0.471 19.058 19.000 -0.687 0.000 1.136 49 A HN 0.069 nan 8.150 nan 0.000 0.489 50 R N 2.200 122.501 120.500 -0.332 0.000 2.293 50 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 50 R C 2.021 178.244 176.300 -0.129 0.000 1.105 50 R CA 2.594 58.596 56.100 -0.163 0.000 0.916 50 R CB -1.138 29.144 30.300 -0.030 0.000 0.963 50 R HN 1.020 nan 8.270 nan 0.000 0.429 51 W N -0.238 121.111 121.300 0.082 0.000 2.401 51 W HA -0.222 4.438 4.660 -0.000 0.000 0.264 51 W C 1.453 178.004 176.519 0.052 0.000 1.209 51 W CA 0.945 58.322 57.345 0.053 0.000 1.170 51 W CB -0.843 28.638 29.460 0.036 0.000 1.134 51 W HN 0.138 nan 8.180 nan 0.000 0.587 52 M N 1.734 121.281 119.600 -0.088 0.000 2.447 52 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 52 M C 2.159 178.487 176.300 0.047 0.000 1.095 52 M CA 1.617 56.937 55.300 0.033 0.000 1.125 52 M CB -0.746 31.805 32.600 -0.081 0.000 1.389 52 M HN -0.095 nan 8.290 nan 0.000 0.459 53 E N 0.249 120.508 120.200 0.099 0.000 2.219 53 E HA -0.276 4.073 4.350 -0.000 0.000 0.198 53 E C 1.515 178.069 176.600 -0.077 0.000 0.998 53 E CA 1.005 57.487 56.400 0.137 0.000 0.818 53 E CB -0.345 29.467 29.700 0.186 0.000 0.741 53 E HN 0.676 nan 8.360 nan 0.000 0.477 54 Q N 0.598 120.376 119.800 -0.037 0.000 2.576 54 Q HA -0.102 4.238 4.340 -0.000 0.000 0.218 54 Q C -0.303 175.576 176.000 -0.203 0.000 0.983 54 Q CA 0.642 56.401 55.803 -0.073 0.000 0.920 54 Q CB 0.143 28.883 28.738 0.002 0.000 0.973 54 Q HN 0.238 nan 8.270 nan 0.000 0.528 55 E N -0.774 119.197 120.200 -0.382 0.000 2.195 55 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 55 E C -0.257 175.932 176.600 -0.685 0.000 0.923 55 E CA -0.294 55.767 56.400 -0.564 0.000 0.790 55 E CB 1.692 30.841 29.700 -0.918 0.000 1.155 55 E HN 0.251 nan 8.360 nan 0.000 0.402 56 G N 2.261 110.815 108.800 -0.409 0.000 2.508 56 G HA2 0.384 4.344 3.960 -0.000 0.000 0.278 56 G HA3 0.384 4.344 3.960 -0.000 0.000 0.278 56 G C -2.514 172.275 174.900 -0.185 0.000 1.389 56 G CA -0.988 43.939 45.100 -0.289 0.000 1.050 56 G HN 0.250 nan 8.290 nan 0.000 0.522 57 P HA 0.339 nan 4.420 nan 0.000 0.301 57 P C -0.527 176.855 177.300 0.138 0.000 1.348 57 P CA -0.082 63.145 63.100 0.211 0.000 0.826 57 P CB 1.622 33.456 31.700 0.224 0.000 0.945 58 E N 3.177 123.468 120.200 0.151 0.000 2.812 58 E HA -0.173 4.177 4.350 -0.000 0.000 0.347 58 E C -1.642 175.048 176.600 0.150 0.000 0.911 58 E CA 0.503 56.970 56.400 0.112 0.000 1.103 58 E CB -1.890 27.863 29.700 0.089 0.000 1.438 58 E HN 0.511 nan 8.360 nan 0.000 0.396 59 Y N -1.208 119.135 120.300 0.072 0.000 3.054 59 Y HA 0.211 4.760 4.550 -0.000 0.000 0.134 59 Y C 0.802 176.790 175.900 0.147 0.000 0.934 59 Y CA 0.806 58.937 58.100 0.052 0.000 1.895 59 Y CB -0.628 37.768 38.460 -0.108 0.000 1.298 59 Y HN -0.023 nan 8.280 nan 0.000 0.239 60 W N 2.788 123.997 121.300 -0.153 0.000 2.361 60 W HA -0.113 4.547 4.660 -0.000 0.000 0.270 60 W C 2.027 178.443 176.519 -0.171 0.000 1.210 60 W CA 1.970 59.207 57.345 -0.180 0.000 1.174 60 W CB -0.265 29.256 29.460 0.101 0.000 1.131 60 W HN 0.447 nan 8.180 nan 0.000 0.575 61 E N -0.209 120.041 120.200 0.083 0.000 2.290 61 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 61 E C 2.119 178.704 176.600 -0.025 0.000 0.948 61 E CA 0.169 56.590 56.400 0.034 0.000 0.895 61 E CB 0.052 29.788 29.700 0.060 0.000 0.865 61 E HN 0.219 nan 8.360 nan 0.000 0.486 62 R N 0.876 121.348 120.500 -0.047 0.000 2.096 62 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 62 R C 1.926 178.165 176.300 -0.103 0.000 1.127 62 R CA 1.583 57.655 56.100 -0.048 0.000 0.968 62 R CB 0.094 30.383 30.300 -0.019 0.000 0.861 62 R HN -0.056 nan 8.270 nan 0.000 0.440 63 E N -0.300 119.777 120.200 -0.205 0.000 1.996 63 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 63 E C 1.795 178.317 176.600 -0.129 0.000 1.002 63 E CA 2.367 58.623 56.400 -0.241 0.000 0.840 63 E CB -0.444 28.992 29.700 -0.440 0.000 0.786 63 E HN 0.193 nan 8.360 nan 0.000 0.469 64 T N 1.418 115.916 114.554 -0.093 0.000 2.649 64 T HA -0.258 4.091 4.350 -0.000 0.000 0.268 64 T C 1.735 176.407 174.700 -0.046 0.000 1.036 64 T CA 1.635 63.700 62.100 -0.058 0.000 1.157 64 T CB -0.354 68.486 68.868 -0.047 0.000 0.861 64 T HN 0.159 nan 8.240 nan 0.000 0.445 65 Q N 0.982 120.756 119.800 -0.044 0.000 2.103 65 Q HA -0.204 4.136 4.340 -0.000 0.000 0.213 65 Q C 2.389 178.361 176.000 -0.046 0.000 1.008 65 Q CA 1.745 57.526 55.803 -0.037 0.000 0.879 65 Q CB -0.446 28.274 28.738 -0.030 0.000 0.946 65 Q HN 0.569 nan 8.270 nan 0.000 0.413 66 K N -0.129 120.238 120.400 -0.055 0.000 2.052 66 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 66 K C 2.085 178.656 176.600 -0.049 0.000 1.053 66 K CA 1.618 57.870 56.287 -0.058 0.000 0.934 66 K CB -0.327 32.129 32.500 -0.074 0.000 0.717 66 K HN 0.257 nan 8.250 nan 0.000 0.450 67 A N 1.589 124.398 122.820 -0.018 0.000 1.892 67 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 67 A C 1.989 179.542 177.584 -0.051 0.000 1.188 67 A CA 1.988 54.059 52.037 0.056 0.000 0.631 67 A CB -0.481 18.593 19.000 0.123 0.000 0.822 67 A HN 0.277 nan 8.150 nan 0.000 0.447 68 K N -1.170 119.201 120.400 -0.049 0.000 2.074 68 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 68 K C 2.089 178.620 176.600 -0.115 0.000 1.048 68 K CA 1.265 57.508 56.287 -0.073 0.000 0.926 68 K CB -0.522 31.950 32.500 -0.047 0.000 0.713 68 K HN 0.511 nan 8.250 nan 0.000 0.444 69 G N 0.569 109.307 108.800 -0.104 0.000 2.432 69 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 69 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 69 G C 1.069 175.862 174.900 -0.179 0.000 1.135 69 G CA 1.034 46.063 45.100 -0.117 0.000 0.767 69 G HN 0.361 nan 8.290 nan 0.000 0.550 70 N N -0.275 118.289 118.700 -0.227 0.000 2.278 70 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 70 N C 1.961 177.210 175.510 -0.436 0.000 1.023 70 N CA 0.599 53.448 53.050 -0.334 0.000 0.862 70 N CB -0.111 38.275 38.487 -0.169 0.000 1.003 70 N HN 0.367 nan 8.380 nan 0.000 0.431 71 E N 1.289 121.095 120.200 -0.655 0.000 2.086 71 E HA -0.368 3.982 4.350 -0.000 0.000 0.205 71 E C 1.930 178.382 176.600 -0.247 0.000 1.027 71 E CA 1.608 57.629 56.400 -0.631 0.000 0.830 71 E CB 0.041 29.540 29.700 -0.335 0.000 0.751 71 E HN 0.219 nan 8.360 nan 0.000 0.456 72 Q N -0.165 119.521 119.800 -0.189 0.000 2.124 72 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 72 Q C 2.102 178.032 176.000 -0.116 0.000 0.977 72 Q CA 1.707 57.440 55.803 -0.117 0.000 0.850 72 Q CB -0.204 28.474 28.738 -0.100 0.000 0.901 72 Q HN 0.184 nan 8.270 nan 0.000 0.429 73 S N -1.329 114.257 115.700 -0.190 0.000 2.362 73 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 73 S C 1.461 175.939 174.600 -0.204 0.000 1.032 73 S CA 0.633 58.696 58.200 -0.228 0.000 0.973 73 S CB -0.270 62.721 63.200 -0.349 0.000 0.849 73 S HN 0.423 nan 8.310 nan 0.000 0.465 74 F N 2.096 121.994 119.950 -0.088 0.000 2.171 74 F HA 0.091 4.618 4.527 -0.000 0.000 0.300 74 F C 2.487 178.276 175.800 -0.017 0.000 1.090 74 F CA 1.049 59.034 58.000 -0.025 0.000 1.293 74 F CB -0.627 38.367 39.000 -0.011 0.000 1.013 74 F HN 0.127 nan 8.300 nan 0.000 0.486 75 R N -0.196 120.377 120.500 0.121 0.000 2.140 75 R HA -0.216 4.123 4.340 -0.000 0.000 0.250 75 R C 2.169 178.499 176.300 0.050 0.000 1.150 75 R CA 1.772 57.912 56.100 0.067 0.000 0.966 75 R CB -0.842 29.466 30.300 0.014 0.000 0.869 75 R HN 0.174 nan 8.270 nan 0.000 0.445 76 V N 0.923 120.852 119.914 0.026 0.000 2.244 76 V HA -0.252 3.867 4.120 -0.000 0.000 0.244 76 V C 1.742 177.861 176.094 0.043 0.000 1.042 76 V CA 1.902 64.210 62.300 0.014 0.000 1.006 76 V CB -0.435 31.382 31.823 -0.011 0.000 0.641 76 V HN 0.355 nan 8.190 nan 0.000 0.446 77 D N 0.134 120.578 120.400 0.073 0.000 2.242 77 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 77 D C 2.195 178.555 176.300 0.100 0.000 1.005 77 D CA 1.765 55.834 54.000 0.116 0.000 0.856 77 D CB -0.580 40.365 40.800 0.241 0.000 1.001 77 D HN 0.158 nan 8.370 nan 0.000 0.452 78 L N 1.323 122.630 121.223 0.141 0.000 2.119 78 L HA -0.288 4.052 4.340 -0.000 0.000 0.226 78 L C 2.394 179.305 176.870 0.068 0.000 1.093 78 L CA 1.872 56.781 54.840 0.114 0.000 0.806 78 L CB -0.725 41.410 42.059 0.126 0.000 0.902 78 L HN 0.139 nan 8.230 nan 0.000 0.444 79 R N -1.730 118.799 120.500 0.047 0.000 2.055 79 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 79 R C 2.057 178.361 176.300 0.007 0.000 1.135 79 R CA 1.524 57.633 56.100 0.015 0.000 0.959 79 R CB -0.842 29.457 30.300 -0.001 0.000 0.854 79 R HN 0.417 nan 8.270 nan 0.000 0.431 80 T N 1.121 115.679 114.554 0.005 0.000 2.802 80 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 80 T C 1.716 176.434 174.700 0.030 0.000 1.062 80 T CA 1.084 63.156 62.100 -0.046 0.000 1.133 80 T CB -0.096 68.790 68.868 0.029 0.000 0.852 80 T HN -0.007 nan 8.240 nan 0.000 0.485 81 L N 0.449 121.767 121.223 0.158 0.000 2.240 81 L HA 0.187 4.527 4.340 -0.000 0.000 0.211 81 L C 2.160 179.218 176.870 0.313 0.000 1.106 81 L CA 0.993 55.991 54.840 0.263 0.000 0.793 81 L CB -0.557 41.428 42.059 -0.123 0.000 0.927 81 L HN 0.295 nan 8.230 nan 0.000 0.446 82 L N -1.063 120.265 121.223 0.176 0.000 2.056 82 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 82 L C 2.422 179.372 176.870 0.134 0.000 1.078 82 L CA 1.654 56.596 54.840 0.169 0.000 0.749 82 L CB -2.278 39.799 42.059 0.030 0.000 0.901 82 L HN 0.333 nan 8.230 nan 0.000 0.433 83 G N -0.443 108.365 108.800 0.012 0.000 2.806 83 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.214 83 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.214 83 G C 1.393 176.251 174.900 -0.069 0.000 1.331 83 G CA 1.162 46.193 45.100 -0.115 0.000 0.807 83 G HN 0.303 nan 8.290 nan 0.000 0.644 84 Y N -0.190 120.086 120.300 -0.040 0.000 2.172 84 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 84 Y C 2.347 178.144 175.900 -0.173 0.000 1.209 84 Y CA 1.723 59.736 58.100 -0.144 0.000 1.171 84 Y CB -0.694 37.620 38.460 -0.244 0.000 0.965 84 Y HN 0.351 nan 8.280 nan 0.000 0.520 85 Y N -0.513 119.921 120.300 0.223 0.000 2.493 85 Y HA 0.107 4.657 4.550 -0.000 0.000 0.275 85 Y C 1.309 177.293 175.900 0.139 0.000 1.183 85 Y CA 0.109 58.329 58.100 0.199 0.000 1.258 85 Y CB -0.512 38.126 38.460 0.296 0.000 1.108 85 Y HN 0.242 nan 8.280 nan 0.000 0.521 86 N N -0.756 118.063 118.700 0.198 0.000 2.922 86 N HA -0.374 4.366 4.740 -0.000 0.000 0.231 86 N C 1.074 176.668 175.510 0.139 0.000 0.889 86 N CA 0.781 53.909 53.050 0.130 0.000 1.027 86 N CB -0.477 38.080 38.487 0.116 0.000 1.059 86 N HN 0.450 nan 8.380 nan 0.000 0.613 87 Q N 0.458 120.385 119.800 0.210 0.000 3.022 87 Q HA -0.027 4.313 4.340 -0.000 0.000 0.692 87 Q C 0.106 176.165 176.000 0.099 0.000 1.095 87 Q CA 1.827 57.746 55.803 0.192 0.000 1.215 87 Q CB 0.056 28.956 28.738 0.270 0.000 1.380 87 Q HN 0.319 nan 8.270 nan 0.000 0.560 88 S N -2.671 113.061 115.700 0.053 0.000 2.625 88 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 88 S C -1.285 173.276 174.600 -0.065 0.000 1.161 88 S CA -0.754 57.451 58.200 0.008 0.000 0.820 88 S CB 1.178 64.401 63.200 0.038 0.000 1.137 88 S HN 0.409 nan 8.310 nan 0.000 0.470 89 K N 1.235 121.611 120.400 -0.040 0.000 2.577 89 K HA 0.300 4.620 4.320 -0.000 0.000 0.210 89 K C 1.069 177.653 176.600 -0.027 0.000 1.048 89 K CA 0.215 56.471 56.287 -0.051 0.000 1.188 89 K CB -0.152 32.330 32.500 -0.030 0.000 0.910 89 K HN 0.592 nan 8.250 nan 0.000 0.483 90 G N -0.022 108.771 108.800 -0.011 0.000 2.568 90 G HA2 0.087 4.047 3.960 -0.000 0.000 0.212 90 G HA3 0.087 4.047 3.960 -0.000 0.000 0.212 90 G C 0.680 175.607 174.900 0.046 0.000 1.821 90 G CA 0.113 45.226 45.100 0.022 0.000 0.904 90 G HN 0.384 nan 8.290 nan 0.000 0.566 91 G N -0.508 108.350 108.800 0.097 0.000 2.593 91 G HA2 0.331 4.291 3.960 -0.000 0.000 0.279 91 G HA3 0.331 4.291 3.960 -0.000 0.000 0.279 91 G C 0.425 175.435 174.900 0.184 0.000 1.329 91 G CA 0.723 45.898 45.100 0.125 0.000 1.036 91 G HN 0.622 nan 8.290 nan 0.000 0.555 92 S N -1.950 113.851 115.700 0.169 0.000 2.681 92 S HA 0.574 5.043 4.470 -0.000 0.000 0.270 92 S C -0.812 173.999 174.600 0.352 0.000 1.209 92 S CA -0.473 57.832 58.200 0.176 0.000 0.988 92 S CB 0.607 63.848 63.200 0.068 0.000 1.006 92 S HN 0.585 nan 8.310 nan 0.000 0.558 93 H N -0.364 118.709 119.070 0.004 0.000 3.087 93 H HA 0.410 4.966 4.556 -0.000 0.000 0.348 93 H C -0.658 174.691 175.328 0.036 0.000 1.092 93 H CA -0.455 55.592 56.048 -0.001 0.000 1.285 93 H CB 1.685 31.531 29.762 0.139 0.000 1.875 93 H HN 0.653 nan 8.280 nan 0.000 0.512 94 T N 1.865 116.440 114.554 0.035 0.000 2.824 94 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 94 T C -0.526 174.244 174.700 0.116 0.000 0.993 94 T CA -0.752 61.379 62.100 0.052 0.000 0.967 94 T CB 0.455 69.305 68.868 -0.031 0.000 0.960 94 T HN 0.415 nan 8.240 nan 0.000 0.441 95 I N 2.920 123.542 120.570 0.085 0.000 2.404 95 I HA 0.461 4.630 4.170 -0.000 0.000 0.293 95 I C -0.039 175.998 176.117 -0.135 0.000 0.992 95 I CA -0.887 60.438 61.300 0.042 0.000 1.149 95 I CB 2.019 40.018 38.000 -0.001 0.000 1.315 95 I HN 0.632 nan 8.210 nan 0.000 0.446 96 Q N 4.482 124.204 119.800 -0.131 0.000 2.413 96 Q HA 0.837 5.177 4.340 -0.000 0.000 0.276 96 Q C -1.400 174.425 176.000 -0.291 0.000 1.099 96 Q CA -0.913 54.764 55.803 -0.210 0.000 0.814 96 Q CB 3.629 32.276 28.738 -0.151 0.000 1.379 96 Q HN 0.397 nan 8.270 nan 0.000 0.436 97 V N 1.754 121.467 119.914 -0.333 0.000 3.087 97 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 97 V C -1.410 174.536 176.094 -0.247 0.000 1.187 97 V CA -0.644 61.422 62.300 -0.390 0.000 0.999 97 V CB 2.417 33.883 31.823 -0.595 0.000 1.049 97 V HN 0.627 nan 8.190 nan 0.000 0.431 98 I N 2.095 122.560 120.570 -0.175 0.000 2.468 98 I HA 0.510 4.680 4.170 -0.000 0.000 0.284 98 I C -0.419 175.770 176.117 0.120 0.000 1.038 98 I CA -0.172 61.058 61.300 -0.117 0.000 1.083 98 I CB 1.981 39.766 38.000 -0.359 0.000 1.223 98 I HN 0.440 nan 8.210 nan 0.000 0.443 99 S N 3.583 119.434 115.700 0.251 0.000 2.552 99 S HA 0.919 5.389 4.470 -0.000 0.000 0.314 99 S C -0.176 174.679 174.600 0.425 0.000 1.099 99 S CA -0.572 57.828 58.200 0.334 0.000 1.070 99 S CB 1.819 65.193 63.200 0.291 0.000 0.998 99 S HN 0.925 nan 8.310 nan 0.000 0.474 100 G N 1.144 110.220 108.800 0.460 0.000 2.387 100 G HA2 0.507 4.466 3.960 -0.000 0.000 0.294 100 G HA3 0.507 4.466 3.960 -0.000 0.000 0.294 100 G C -0.971 174.217 174.900 0.479 0.000 1.509 100 G CA -0.285 45.077 45.100 0.437 0.000 0.806 100 G HN 1.098 nan 8.290 nan 0.000 0.546 101 c N -0.814 117.992 118.600 0.344 0.000 2.779 101 c HA 0.962 5.532 4.570 -0.000 0.000 0.314 101 c C -0.128 174.079 174.090 0.196 0.000 1.231 101 c CA -0.917 55.556 56.329 0.240 0.000 1.652 101 c CB 1.628 44.243 42.510 0.174 0.000 2.198 101 c HN 0.927 nan 8.230 nan 0.000 0.483 102 E N -0.064 120.209 120.200 0.121 0.000 2.469 102 E HA 0.802 5.152 4.350 -0.000 0.000 0.246 102 E C -0.510 176.121 176.600 0.053 0.000 0.969 102 E CA -0.510 55.947 56.400 0.096 0.000 0.881 102 E CB 2.014 31.759 29.700 0.075 0.000 1.320 102 E HN 0.959 nan 8.360 nan 0.000 0.421 112 G N 3.031 111.676 108.800 -0.259 0.000 2.422 112 G HA2 0.536 4.496 3.960 -0.000 0.000 0.317 112 G HA3 0.536 4.496 3.960 -0.000 0.000 0.317 112 G C -1.209 173.605 174.900 -0.143 0.000 1.210 112 G CA -0.600 44.421 45.100 -0.131 0.000 0.930 112 G HN 0.404 nan 8.290 nan 0.000 0.468 113 Y N 0.803 121.182 120.300 0.131 0.000 2.308 113 Y HA 0.510 5.060 4.550 -0.000 0.000 0.329 113 Y C 0.594 176.598 175.900 0.175 0.000 1.111 113 Y CA -0.574 57.609 58.100 0.139 0.000 1.179 113 Y CB 2.229 40.773 38.460 0.139 0.000 1.201 113 Y HN 0.463 nan 8.280 nan 0.000 0.483 114 Q N 3.008 123.023 119.800 0.359 0.000 3.660 114 Q HA 0.279 4.619 4.340 -0.000 0.000 0.194 114 Q C -1.820 174.459 176.000 0.465 0.000 0.872 114 Q CA -0.298 55.737 55.803 0.388 0.000 0.756 114 Q CB 0.781 29.767 28.738 0.413 0.000 1.443 114 Q HN 0.753 nan 8.270 nan 0.000 0.460 115 Q N 1.993 122.002 119.800 0.348 0.000 2.333 115 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 115 Q C -1.349 174.805 176.000 0.258 0.000 1.007 115 Q CA -0.693 55.308 55.803 0.330 0.000 0.810 115 Q CB 1.705 30.556 28.738 0.188 0.000 1.264 115 Q HN 0.476 nan 8.270 nan 0.000 0.452 116 Y N 0.653 121.082 120.300 0.216 0.000 2.377 116 Y HA 0.732 5.282 4.550 -0.000 0.000 0.339 116 Y C -0.048 175.962 175.900 0.184 0.000 1.011 116 Y CA -0.718 57.488 58.100 0.176 0.000 1.093 116 Y CB 1.989 40.566 38.460 0.196 0.000 1.201 116 Y HN 0.636 nan 8.280 nan 0.000 0.455 117 A N 2.644 125.609 122.820 0.242 0.000 2.515 117 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 117 A C -2.426 175.300 177.584 0.237 0.000 1.094 117 A CA -0.734 51.436 52.037 0.221 0.000 0.718 117 A CB 1.545 20.597 19.000 0.087 0.000 1.307 117 A HN 0.620 nan 8.150 nan 0.000 0.408 118 Y N 0.934 121.289 120.300 0.092 0.000 2.332 118 Y HA 0.465 5.015 4.550 -0.000 0.000 0.325 118 Y C -0.098 175.787 175.900 -0.026 0.000 1.054 118 Y CA -0.986 57.131 58.100 0.029 0.000 1.119 118 Y CB 1.276 39.789 38.460 0.087 0.000 1.168 118 Y HN 0.888 nan 8.280 nan 0.000 0.439 119 D N 3.924 124.128 120.400 -0.328 0.000 2.946 119 D HA -0.197 4.443 4.640 -0.000 0.000 0.202 119 D C 1.152 177.314 176.300 -0.230 0.000 1.068 119 D CA 2.268 56.014 54.000 -0.424 0.000 1.011 119 D CB -1.224 39.126 40.800 -0.750 0.000 1.105 119 D HN 1.398 nan 8.370 nan 0.000 0.425 120 G N -1.525 107.202 108.800 -0.123 0.000 2.339 120 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.209 120 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.209 120 G C 0.555 175.432 174.900 -0.038 0.000 1.015 120 G CA 0.173 45.226 45.100 -0.079 0.000 0.635 120 G HN 0.567 nan 8.290 nan 0.000 0.499 121 C N 1.811 121.092 119.300 -0.033 0.000 2.466 121 C HA 0.615 5.075 4.460 -0.000 0.000 0.379 121 C C 0.628 175.679 174.990 0.101 0.000 1.251 121 C CA -0.793 58.237 59.018 0.021 0.000 2.263 121 C CB 0.714 28.461 27.740 0.013 0.000 2.511 121 C HN 0.524 nan 8.230 nan 0.000 0.573 122 D N -0.352 120.109 120.400 0.102 0.000 2.443 122 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 122 D C -0.049 176.387 176.300 0.226 0.000 1.136 122 D CA 0.479 54.568 54.000 0.148 0.000 0.879 122 D CB 0.422 41.284 40.800 0.103 0.000 1.195 122 D HN 0.680 nan 8.370 nan 0.000 0.443 123 Y N 2.067 122.455 120.300 0.147 0.000 3.154 123 Y HA 0.402 4.952 4.550 -0.000 0.000 0.179 123 Y C -0.253 175.692 175.900 0.075 0.000 0.900 123 Y CA -0.338 57.845 58.100 0.138 0.000 1.743 123 Y CB 0.262 38.836 38.460 0.190 0.000 1.362 123 Y HN 0.382 nan 8.280 nan 0.000 0.414 124 I N 0.917 121.790 120.570 0.505 0.000 2.846 124 I HA 0.749 4.919 4.170 -0.000 0.000 0.307 124 I C -1.208 175.162 176.117 0.422 0.000 1.053 124 I CA -0.848 60.618 61.300 0.278 0.000 1.050 124 I CB 1.948 39.974 38.000 0.044 0.000 1.239 124 I HN 0.381 nan 8.210 nan 0.000 0.439 125 A N 5.889 129.010 122.820 0.502 0.000 2.604 125 A HA 0.595 4.915 4.320 -0.000 0.000 0.295 125 A C -2.026 175.887 177.584 0.549 0.000 1.067 125 A CA -0.566 51.790 52.037 0.530 0.000 0.683 125 A CB 1.110 20.294 19.000 0.307 0.000 1.281 125 A HN 0.667 nan 8.150 nan 0.000 0.407 126 L N 2.582 123.954 121.223 0.249 0.000 2.275 126 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 126 L C -0.319 176.472 176.870 -0.132 0.000 1.046 126 L CA -0.776 53.904 54.840 -0.266 0.000 0.805 126 L CB 1.068 42.884 42.059 -0.405 0.000 1.193 126 L HN 0.818 nan 8.230 nan 0.000 0.426 127 N N 2.912 121.500 118.700 -0.186 0.000 2.379 127 N HA 0.023 4.763 4.740 -0.000 0.000 0.260 127 N C 0.866 176.307 175.510 -0.115 0.000 1.254 127 N CA -0.505 52.483 53.050 -0.104 0.000 0.958 127 N CB 0.584 39.022 38.487 -0.082 0.000 1.208 127 N HN 0.526 nan 8.380 nan 0.000 0.532 128 E N 0.603 120.755 120.200 -0.080 0.000 2.110 128 E HA -0.283 4.067 4.350 -0.000 0.000 0.225 128 E C -0.054 176.492 176.600 -0.090 0.000 1.063 128 E CA 1.675 58.027 56.400 -0.079 0.000 0.906 128 E CB -0.742 28.924 29.700 -0.056 0.000 0.795 128 E HN 0.525 nan 8.360 nan 0.000 0.479 129 D N 0.758 121.106 120.400 -0.086 0.000 2.479 129 D HA 0.198 4.838 4.640 -0.000 0.000 0.218 129 D C -0.384 175.842 176.300 -0.124 0.000 1.131 129 D CA -0.433 53.516 54.000 -0.086 0.000 0.916 129 D CB -0.215 40.548 40.800 -0.063 0.000 1.022 129 D HN 0.095 nan 8.370 nan 0.000 0.515 130 L N 2.496 123.630 121.223 -0.148 0.000 2.980 130 L HA -0.048 4.292 4.340 -0.000 0.000 0.297 130 L C 1.114 177.858 176.870 -0.211 0.000 1.024 130 L CA 0.705 55.413 54.840 -0.220 0.000 1.118 130 L CB -0.512 41.449 42.059 -0.162 0.000 1.559 130 L HN 0.335 nan 8.230 nan 0.000 0.427 131 K N -0.372 119.869 120.400 -0.264 0.000 2.255 131 K HA 0.053 4.373 4.320 -0.000 0.000 0.161 131 K C 0.189 176.674 176.600 -0.192 0.000 1.937 131 K CA 0.463 56.645 56.287 -0.175 0.000 1.030 131 K CB 0.900 33.347 32.500 -0.089 0.000 1.857 131 K HN 0.646 nan 8.250 nan 0.000 0.500 132 T N -0.755 113.620 114.554 -0.298 0.000 2.971 132 T HA 0.531 4.881 4.350 -0.000 0.000 0.304 132 T C -1.246 173.250 174.700 -0.340 0.000 1.038 132 T CA -0.653 61.320 62.100 -0.213 0.000 1.007 132 T CB 0.649 69.466 68.868 -0.084 0.000 1.055 132 T HN 0.137 nan 8.240 nan 0.000 0.451 133 W N 1.780 123.100 121.300 0.034 0.000 2.154 133 W HA 0.710 5.370 4.660 -0.000 0.000 0.486 133 W C 0.701 177.221 176.519 0.002 0.000 1.940 133 W CA -0.392 56.980 57.345 0.045 0.000 2.166 133 W CB 0.446 29.947 29.460 0.069 0.000 1.738 133 W HN 0.741 nan 8.180 nan 0.000 0.741 134 T N -0.453 114.285 114.554 0.308 0.000 3.798 134 T HA 0.578 4.928 4.350 -0.000 0.000 0.339 134 T C -1.044 173.703 174.700 0.077 0.000 0.967 134 T CA -0.589 61.591 62.100 0.133 0.000 1.046 134 T CB -0.297 68.629 68.868 0.096 0.000 1.092 134 T HN 0.697 nan 8.240 nan 0.000 0.465 135 A N 3.064 125.867 122.820 -0.027 0.000 2.264 135 A HA 0.907 5.227 4.320 -0.000 0.000 0.304 135 A C 1.294 178.812 177.584 -0.111 0.000 1.100 135 A CA -0.091 51.860 52.037 -0.143 0.000 0.839 135 A CB 0.572 19.421 19.000 -0.253 0.000 1.121 135 A HN 1.519 nan 8.150 nan 0.000 0.496 136 A N -0.180 122.541 122.820 -0.165 0.000 2.343 136 A HA 0.501 4.821 4.320 -0.000 0.000 0.223 136 A C 0.083 177.617 177.584 -0.083 0.000 1.214 136 A CA 1.023 53.010 52.037 -0.084 0.000 0.900 136 A CB -0.140 18.841 19.000 -0.032 0.000 0.942 136 A HN 1.022 nan 8.150 nan 0.000 0.507 137 D N -4.180 116.131 120.400 -0.150 0.000 2.755 137 D HA 0.109 4.748 4.640 -0.000 0.000 0.277 137 D C 0.359 176.562 176.300 -0.162 0.000 1.261 137 D CA -0.670 53.269 54.000 -0.103 0.000 0.759 137 D CB -0.307 40.483 40.800 -0.017 0.000 1.279 137 D HN -0.223 nan 8.370 nan 0.000 0.420 138 M N 0.383 119.916 119.600 -0.113 0.000 2.252 138 M HA -0.121 4.359 4.480 -0.000 0.000 0.257 138 M C 1.783 177.946 176.300 -0.228 0.000 1.077 138 M CA 2.061 57.285 55.300 -0.128 0.000 1.066 138 M CB -1.734 30.816 32.600 -0.084 0.000 1.380 138 M HN 0.676 nan 8.290 nan 0.000 0.412 139 A N 0.091 122.702 122.820 -0.349 0.000 1.881 139 A HA 0.059 4.379 4.320 -0.000 0.000 0.208 139 A C 2.320 179.525 177.584 -0.632 0.000 1.264 139 A CA 2.207 53.905 52.037 -0.566 0.000 0.629 139 A CB -1.522 16.954 19.000 -0.874 0.000 0.906 139 A HN 0.449 nan 8.150 nan 0.000 0.476 140 A N -1.163 121.093 122.820 -0.941 0.000 2.082 140 A HA -0.227 4.093 4.320 -0.000 0.000 0.224 140 A C 2.063 179.274 177.584 -0.622 0.000 1.179 140 A CA 2.231 53.590 52.037 -1.131 0.000 0.670 140 A CB -0.856 17.316 19.000 -1.380 0.000 0.817 140 A HN 0.906 nan 8.150 nan 0.000 0.475 141 L N -1.007 119.953 121.223 -0.438 0.000 2.042 141 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 141 L C 1.533 178.319 176.870 -0.139 0.000 1.076 141 L CA 1.653 56.356 54.840 -0.228 0.000 0.749 141 L CB -0.240 41.746 42.059 -0.123 0.000 0.893 141 L HN 0.403 nan 8.230 nan 0.000 0.432 142 I N -0.876 119.549 120.570 -0.241 0.000 3.850 142 I HA 0.068 4.238 4.170 -0.000 0.000 0.333 142 I C 0.876 176.785 176.117 -0.347 0.000 1.511 142 I CA 0.476 61.679 61.300 -0.162 0.000 1.199 142 I CB -0.935 37.032 38.000 -0.054 0.000 1.217 142 I HN 0.263 nan 8.210 nan 0.000 0.423 143 T N -0.686 113.549 114.554 -0.533 0.000 3.010 143 T HA 0.039 4.388 4.350 -0.000 0.000 0.252 143 T C 1.692 175.842 174.700 -0.916 0.000 0.963 143 T CA 0.068 61.694 62.100 -0.789 0.000 0.952 143 T CB 1.258 69.594 68.868 -0.886 0.000 1.182 143 T HN 0.238 nan 8.240 nan 0.000 0.495 144 K N 1.087 121.088 120.400 -0.665 0.000 1.968 144 K HA -0.115 4.205 4.320 -0.000 0.000 0.215 144 K C 1.687 178.086 176.600 -0.335 0.000 1.040 144 K CA 1.667 57.619 56.287 -0.558 0.000 0.959 144 K CB -0.341 31.903 32.500 -0.427 0.000 0.740 144 K HN 0.342 nan 8.250 nan 0.000 0.443 145 H N -0.005 118.961 119.070 -0.173 0.000 2.539 145 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 145 H C 1.833 177.129 175.328 -0.053 0.000 1.092 145 H CA 1.902 57.902 56.048 -0.081 0.000 1.185 145 H CB 0.082 29.796 29.762 -0.079 0.000 1.343 145 H HN 0.296 nan 8.280 nan 0.000 0.577 146 K N -0.561 119.832 120.400 -0.012 0.000 2.190 146 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 146 K C 1.186 177.878 176.600 0.153 0.000 1.045 146 K CA 0.353 56.662 56.287 0.036 0.000 0.976 146 K CB 0.089 32.568 32.500 -0.034 0.000 0.849 146 K HN 0.167 nan 8.250 nan 0.000 0.468 147 W N 2.701 123.918 121.300 -0.138 0.000 2.480 147 W HA -0.089 4.571 4.660 -0.000 0.000 0.257 147 W C 1.164 177.676 176.519 -0.013 0.000 1.235 147 W CA 0.984 58.241 57.345 -0.145 0.000 1.218 147 W CB -0.216 29.004 29.460 -0.401 0.000 1.131 147 W HN 0.361 nan 8.180 nan 0.000 0.606 148 E N -1.522 118.809 120.200 0.218 0.000 2.307 148 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 148 E C 2.353 179.031 176.600 0.131 0.000 0.975 148 E CA 0.923 57.430 56.400 0.179 0.000 0.878 148 E CB -0.433 29.359 29.700 0.154 0.000 0.845 148 E HN 0.244 nan 8.360 nan 0.000 0.488 149 Q N 0.486 120.360 119.800 0.123 0.000 2.415 149 Q HA 0.465 4.805 4.340 -0.000 0.000 0.206 149 Q C 1.283 177.336 176.000 0.089 0.000 0.946 149 Q CA 0.872 56.731 55.803 0.093 0.000 0.951 149 Q CB 0.099 28.886 28.738 0.082 0.000 1.026 149 Q HN 0.275 nan 8.270 nan 0.000 0.510 150 A N -1.941 120.943 122.820 0.107 0.000 2.631 150 A HA 0.536 4.856 4.320 -0.000 0.000 0.258 150 A C 1.475 179.097 177.584 0.064 0.000 1.027 150 A CA 0.560 52.647 52.037 0.082 0.000 1.015 150 A CB -0.449 18.611 19.000 0.101 0.000 1.206 150 A HN 1.514 nan 8.150 nan 0.000 0.556 151 G N 0.665 109.522 108.800 0.094 0.000 2.451 151 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.296 151 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.296 151 G C 0.546 175.487 174.900 0.069 0.000 0.922 151 G CA 0.869 46.028 45.100 0.098 0.000 1.074 151 G HN 0.589 nan 8.290 nan 0.000 0.509 152 E N -0.608 119.610 120.200 0.030 0.000 2.511 152 E HA 0.110 4.460 4.350 -0.000 0.000 0.196 152 E C 2.557 179.236 176.600 0.133 0.000 1.066 152 E CA 0.620 56.967 56.400 -0.088 0.000 0.871 152 E CB -0.101 29.264 29.700 -0.557 0.000 0.863 152 E HN 0.690 nan 8.360 nan 0.000 0.520 153 A N 1.374 124.366 122.820 0.287 0.000 1.877 153 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 153 A C 1.907 179.529 177.584 0.063 0.000 1.186 153 A CA 1.305 53.487 52.037 0.242 0.000 0.620 153 A CB -0.089 19.019 19.000 0.179 0.000 0.822 153 A HN 0.109 nan 8.150 nan 0.000 0.443 154 E N -0.234 120.003 120.200 0.061 0.000 2.102 154 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 154 E C 2.018 178.641 176.600 0.038 0.000 0.971 154 E CA 0.575 56.997 56.400 0.037 0.000 0.821 154 E CB -0.569 29.153 29.700 0.037 0.000 0.777 154 E HN 0.599 nan 8.360 nan 0.000 0.460 155 R N 0.309 120.824 120.500 0.025 0.000 2.244 155 R HA -0.156 4.183 4.340 -0.000 0.000 0.252 155 R C 2.073 178.385 176.300 0.020 0.000 1.177 155 R CA 0.936 57.041 56.100 0.008 0.000 1.004 155 R CB -0.242 30.032 30.300 -0.044 0.000 0.873 155 R HN 0.089 nan 8.270 nan 0.000 0.469 156 L N -0.710 120.528 121.223 0.024 0.000 2.187 156 L HA 0.022 4.362 4.340 -0.000 0.000 0.197 156 L C 2.309 179.227 176.870 0.081 0.000 1.090 156 L CA 0.978 55.841 54.840 0.040 0.000 0.781 156 L CB -0.431 41.655 42.059 0.044 0.000 0.956 156 L HN -0.114 nan 8.230 nan 0.000 0.463 157 R N 0.414 120.937 120.500 0.039 0.000 2.311 157 R HA -0.327 4.013 4.340 -0.000 0.000 0.255 157 R C 1.714 178.066 176.300 0.087 0.000 1.101 157 R CA 2.212 58.334 56.100 0.037 0.000 0.948 157 R CB -1.170 29.138 30.300 0.012 0.000 0.943 157 R HN 0.491 nan 8.270 nan 0.000 0.448 158 A N -0.736 122.145 122.820 0.101 0.000 2.404 158 A HA -0.214 4.106 4.320 -0.000 0.000 0.189 158 A C 1.720 179.430 177.584 0.209 0.000 1.145 158 A CA 1.593 53.706 52.037 0.127 0.000 0.839 158 A CB -1.693 17.380 19.000 0.123 0.000 0.848 158 A HN 0.647 nan 8.150 nan 0.000 0.545 159 Y N 0.080 120.437 120.300 0.095 0.000 2.563 159 Y HA -0.396 4.154 4.550 -0.000 0.000 0.232 159 Y C 2.002 177.990 175.900 0.147 0.000 1.408 159 Y CA 2.666 60.848 58.100 0.138 0.000 0.945 159 Y CB -0.995 37.548 38.460 0.140 0.000 0.730 159 Y HN 0.317 nan 8.280 nan 0.000 0.549 160 L N -0.553 120.959 121.223 0.482 0.000 1.956 160 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 160 L C 2.591 179.553 176.870 0.153 0.000 1.073 160 L CA 2.195 57.229 54.840 0.324 0.000 0.762 160 L CB -0.684 41.508 42.059 0.220 0.000 0.889 160 L HN 0.329 nan 8.230 nan 0.000 0.433 161 E N -0.538 119.731 120.200 0.114 0.000 2.046 161 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 161 E C 1.621 178.253 176.600 0.054 0.000 0.982 161 E CA 0.835 57.274 56.400 0.064 0.000 0.800 161 E CB -0.146 29.584 29.700 0.049 0.000 0.756 161 E HN 0.454 nan 8.360 nan 0.000 0.449 162 G N -0.827 108.016 108.800 0.071 0.000 2.751 162 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.142 162 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.142 162 G C 1.207 176.117 174.900 0.017 0.000 1.783 162 G CA 0.601 45.732 45.100 0.051 0.000 1.018 162 G HN 0.248 nan 8.290 nan 0.000 0.474 163 T N -0.811 113.754 114.554 0.018 0.000 2.751 163 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 163 T C 2.387 177.117 174.700 0.051 0.000 1.045 163 T CA 2.103 64.219 62.100 0.026 0.000 1.142 163 T CB -0.755 68.206 68.868 0.154 0.000 0.851 163 T HN 0.472 nan 8.240 nan 0.000 0.474 164 c N 0.828 119.321 118.600 -0.178 0.000 2.393 164 c HA -0.115 4.455 4.570 -0.000 0.000 0.276 164 c C 2.679 176.833 174.090 0.107 0.000 1.215 164 c CA 1.459 57.725 56.329 -0.105 0.000 1.743 164 c CB -1.296 41.181 42.510 -0.054 0.000 2.044 164 c HN 0.544 nan 8.230 nan 0.000 0.464 165 V N 0.659 120.607 119.914 0.057 0.000 2.343 165 V HA -0.199 3.920 4.120 -0.000 0.000 0.247 165 V C 2.341 178.453 176.094 0.030 0.000 1.051 165 V CA 2.358 64.689 62.300 0.051 0.000 1.036 165 V CB -1.220 30.619 31.823 0.026 0.000 0.654 165 V HN 0.603 nan 8.190 nan 0.000 0.451 166 E N -0.327 119.857 120.200 -0.026 0.000 2.012 166 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 166 E C 2.015 178.524 176.600 -0.151 0.000 1.007 166 E CA 2.161 58.474 56.400 -0.146 0.000 0.816 166 E CB -0.314 29.241 29.700 -0.241 0.000 0.762 166 E HN 0.698 nan 8.360 nan 0.000 0.451 167 W N 0.927 122.296 121.300 0.115 0.000 2.315 167 W HA -0.250 4.410 4.660 -0.000 0.000 0.323 167 W C 2.301 179.073 176.519 0.423 0.000 1.233 167 W CA 0.576 58.112 57.345 0.317 0.000 1.267 167 W CB -1.029 28.698 29.460 0.445 0.000 1.160 167 W HN 0.158 nan 8.180 nan 0.000 0.474 168 L N 1.781 123.237 121.223 0.388 0.000 1.997 168 L HA -0.334 4.006 4.340 -0.000 0.000 0.227 168 L C 2.614 179.580 176.870 0.160 0.000 1.087 168 L CA 2.965 57.914 54.840 0.182 0.000 0.797 168 L CB -1.486 40.627 42.059 0.091 0.000 0.902 168 L HN 0.241 nan 8.230 nan 0.000 0.441 169 R N -0.691 119.856 120.500 0.079 0.000 2.070 169 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 169 R C 2.136 178.440 176.300 0.006 0.000 1.138 169 R CA 1.562 57.673 56.100 0.017 0.000 0.936 169 R CB -1.005 29.282 30.300 -0.022 0.000 0.839 169 R HN 0.295 nan 8.270 nan 0.000 0.429 170 R N -0.532 119.949 120.500 -0.032 0.000 2.447 170 R HA -0.154 4.186 4.340 -0.000 0.000 0.215 170 R C 0.607 176.829 176.300 -0.131 0.000 1.130 170 R CA 1.172 57.191 56.100 -0.135 0.000 1.075 170 R CB -0.202 29.913 30.300 -0.308 0.000 0.824 170 R HN 0.435 nan 8.270 nan 0.000 0.484 171 Y N -1.161 119.103 120.300 -0.060 0.000 2.687 171 Y HA -0.037 4.513 4.550 -0.000 0.000 0.246 171 Y C 2.054 177.829 175.900 -0.208 0.000 1.061 171 Y CA -0.045 58.015 58.100 -0.068 0.000 1.400 171 Y CB -0.254 38.167 38.460 -0.065 0.000 1.325 171 Y HN -0.219 nan 8.280 nan 0.000 0.498 172 L N 1.187 122.369 121.223 -0.068 0.000 2.077 172 L HA -0.433 3.907 4.340 -0.000 0.000 0.231 172 L C 2.148 178.864 176.870 -0.257 0.000 1.100 172 L CA 2.392 57.093 54.840 -0.232 0.000 0.819 172 L CB -1.811 40.164 42.059 -0.140 0.000 0.913 172 L HN 0.326 nan 8.230 nan 0.000 0.446 173 K N 0.134 120.438 120.400 -0.160 0.000 2.163 173 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 173 K C 1.158 177.663 176.600 -0.157 0.000 1.048 173 K CA 2.108 58.310 56.287 -0.142 0.000 0.928 173 K CB -0.115 32.315 32.500 -0.116 0.000 0.716 173 K HN 0.395 nan 8.250 nan 0.000 0.459 174 N N -0.978 117.619 118.700 -0.173 0.000 2.362 174 N HA 0.105 4.845 4.740 -0.000 0.000 0.211 174 N C -0.048 175.325 175.510 -0.228 0.000 1.170 174 N CA 0.730 53.724 53.050 -0.094 0.000 0.828 174 N CB 1.317 39.837 38.487 0.055 0.000 1.034 174 N HN 0.376 nan 8.380 nan 0.000 0.475 175 G N 0.130 108.650 108.800 -0.466 0.000 4.726 175 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.222 175 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.222 175 G C 0.422 174.964 174.900 -0.596 0.000 0.744 175 G CA -0.447 44.208 45.100 -0.741 0.000 1.166 175 G HN 0.343 nan 8.290 nan 0.000 0.755 176 N N 0.986 119.469 118.700 -0.361 0.000 2.635 176 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 176 N C 1.883 177.290 175.510 -0.173 0.000 1.155 176 N CA 0.981 53.889 53.050 -0.237 0.000 0.927 176 N CB 0.034 38.428 38.487 -0.156 0.000 0.976 176 N HN 0.429 nan 8.380 nan 0.000 0.448 177 A N 1.043 123.751 122.820 -0.187 0.000 1.845 177 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 177 A C 2.271 179.797 177.584 -0.097 0.000 1.195 177 A CA 1.975 53.947 52.037 -0.109 0.000 0.616 177 A CB -0.888 18.066 19.000 -0.077 0.000 0.832 177 A HN 0.384 nan 8.150 nan 0.000 0.443 178 T N -0.347 114.131 114.554 -0.126 0.000 3.023 178 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 178 T C 1.060 175.715 174.700 -0.075 0.000 1.050 178 T CA 0.034 62.087 62.100 -0.079 0.000 1.088 178 T CB -0.143 68.740 68.868 0.025 0.000 0.946 178 T HN 0.237 nan 8.240 nan 0.000 0.480 179 L N 1.558 122.679 121.223 -0.170 0.000 2.933 179 L HA 0.237 4.577 4.340 -0.000 0.000 0.258 179 L C 0.641 177.493 176.870 -0.030 0.000 1.253 179 L CA 0.518 55.297 54.840 -0.102 0.000 1.096 179 L CB -0.207 41.669 42.059 -0.305 0.000 1.432 179 L HN 0.195 nan 8.230 nan 0.000 0.418 180 L N -1.636 119.594 121.223 0.011 0.000 4.914 180 L HA 0.059 4.398 4.340 -0.000 0.000 0.494 180 L C 0.917 177.822 176.870 0.060 0.000 0.929 180 L CA -0.157 54.708 54.840 0.042 0.000 1.912 180 L CB 0.118 42.172 42.059 -0.008 0.000 1.710 180 L HN 0.256 nan 8.230 nan 0.000 0.601 181 R N -0.799 119.715 120.500 0.023 0.000 2.919 181 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 181 R C 0.101 176.462 176.300 0.102 0.000 1.104 181 R CA 0.558 56.657 56.100 -0.001 0.000 1.207 181 R CB 0.077 30.306 30.300 -0.118 0.000 1.162 181 R HN -0.020 nan 8.270 nan 0.000 0.561 182 T N 0.265 114.880 114.554 0.103 0.000 3.999 182 T HA 0.073 4.423 4.350 -0.000 0.000 0.257 182 T C -1.871 172.914 174.700 0.142 0.000 0.606 182 T CA -0.864 61.367 62.100 0.218 0.000 0.973 182 T CB -0.200 68.802 68.868 0.223 0.000 1.182 182 T HN 0.694 nan 8.240 nan 0.000 0.494 183 D N 3.438 123.927 120.400 0.148 0.000 2.325 183 D HA 0.311 4.951 4.640 -0.000 0.000 0.251 183 D C 0.420 176.756 176.300 0.060 0.000 1.196 183 D CA -0.168 53.890 54.000 0.096 0.000 0.866 183 D CB 1.601 42.462 40.800 0.102 0.000 1.101 183 D HN 0.464 nan 8.370 nan 0.000 0.476 184 S N 3.466 119.156 115.700 -0.018 0.000 2.572 184 S HA 0.211 4.681 4.470 -0.000 0.000 0.279 184 S C -1.897 172.687 174.600 -0.028 0.000 1.341 184 S CA -0.979 57.139 58.200 -0.138 0.000 1.043 184 S CB 0.613 63.768 63.200 -0.075 0.000 0.887 184 S HN 0.424 nan 8.310 nan 0.000 0.516 185 P HA 0.199 nan 4.420 nan 0.000 0.275 185 P C -1.125 176.212 177.300 0.062 0.000 1.228 185 P CA -0.390 62.759 63.100 0.083 0.000 0.786 185 P CB 0.547 32.124 31.700 -0.205 0.000 0.927 186 K N 1.810 122.291 120.400 0.134 0.000 2.473 186 K HA 0.528 4.848 4.320 -0.000 0.000 0.246 186 K C -0.020 176.680 176.600 0.167 0.000 1.011 186 K CA -0.542 55.811 56.287 0.109 0.000 0.984 186 K CB 1.539 34.090 32.500 0.084 0.000 1.250 186 K HN 0.520 nan 8.250 nan 0.000 0.454 187 A N 2.645 125.561 122.820 0.160 0.000 2.259 187 A HA 0.570 4.890 4.320 -0.000 0.000 0.278 187 A C -0.379 177.417 177.584 0.353 0.000 1.107 187 A CA -0.049 52.145 52.037 0.262 0.000 0.828 187 A CB 0.124 19.201 19.000 0.127 0.000 1.111 187 A HN 0.978 nan 8.150 nan 0.000 0.498 188 H N -4.013 115.171 119.070 0.189 0.000 2.961 188 H HA 0.501 5.057 4.556 -0.000 0.000 0.278 188 H C -2.005 173.518 175.328 0.325 0.000 1.338 188 H CA -1.113 55.050 56.048 0.192 0.000 1.373 188 H CB 0.296 30.130 29.762 0.120 0.000 1.915 188 H HN 0.494 nan 8.280 nan 0.000 0.500 189 V N 2.448 122.454 119.914 0.153 0.000 2.555 189 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 189 V C 0.129 176.374 176.094 0.252 0.000 1.038 189 V CA -0.265 62.165 62.300 0.218 0.000 0.887 189 V CB 1.784 33.829 31.823 0.369 0.000 0.991 189 V HN 1.002 nan 8.190 nan 0.000 0.434 190 T N 2.031 116.687 114.554 0.171 0.000 2.936 190 T HA 0.475 4.824 4.350 -0.000 0.000 0.282 190 T C -0.607 174.071 174.700 -0.036 0.000 1.003 190 T CA -0.485 61.737 62.100 0.204 0.000 1.005 190 T CB 1.300 70.445 68.868 0.462 0.000 1.097 190 T HN 0.725 nan 8.240 nan 0.000 0.532 191 H N 0.977 120.003 119.070 -0.073 0.000 2.970 191 H HA 0.289 4.845 4.556 -0.000 0.000 0.315 191 H C -1.113 174.264 175.328 0.082 0.000 0.992 191 H CA -0.434 55.392 56.048 -0.370 0.000 1.363 191 H CB 0.474 29.661 29.762 -0.958 0.000 1.532 191 H HN 0.766 nan 8.280 nan 0.000 0.514 192 H N 2.778 121.610 119.070 -0.397 0.000 2.505 192 H HA 0.240 4.796 4.556 -0.000 0.000 0.338 192 H C -0.054 175.107 175.328 -0.278 0.000 1.057 192 H CA -1.012 54.897 56.048 -0.233 0.000 1.202 192 H CB 1.881 31.532 29.762 -0.186 0.000 1.466 192 H HN 0.403 nan 8.280 nan 0.000 0.499 193 S N 2.417 118.102 115.700 -0.025 0.000 2.562 193 S HA 0.114 4.584 4.470 -0.000 0.000 0.281 193 S C 0.437 174.997 174.600 -0.068 0.000 1.333 193 S CA -0.216 57.947 58.200 -0.061 0.000 1.052 193 S CB 0.628 63.826 63.200 -0.003 0.000 0.884 193 S HN 0.518 nan 8.310 nan 0.000 0.506 194 R N 2.971 123.415 120.500 -0.094 0.000 2.637 194 R HA 0.449 4.789 4.340 -0.000 0.000 0.291 194 R C -2.644 173.621 176.300 -0.059 0.000 0.963 194 R CA -2.096 53.953 56.100 -0.084 0.000 0.901 194 R CB 0.933 31.160 30.300 -0.122 0.000 1.160 194 R HN 0.328 nan 8.270 nan 0.000 0.457 195 P HA -0.122 nan 4.420 nan 0.000 0.269 195 P C -1.006 176.273 177.300 -0.035 0.000 1.205 195 P CA 0.460 63.541 63.100 -0.032 0.000 0.780 195 P CB 0.248 31.932 31.700 -0.027 0.000 0.858 196 E N 0.309 120.494 120.200 -0.025 0.000 2.359 196 E HA -0.281 4.069 4.350 -0.000 0.000 0.157 196 E C -0.801 175.782 176.600 -0.029 0.000 1.718 196 E CA 0.467 56.854 56.400 -0.022 0.000 0.620 196 E CB -2.212 27.475 29.700 -0.020 0.000 1.057 196 E HN 0.461 nan 8.360 nan 0.000 0.322 197 D N 0.238 120.622 120.400 -0.026 0.000 2.697 197 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 197 D C -0.471 175.800 176.300 -0.050 0.000 1.167 197 D CA 1.587 55.570 54.000 -0.028 0.000 0.656 197 D CB -0.582 40.207 40.800 -0.018 0.000 1.025 197 D HN 0.596 nan 8.370 nan 0.000 0.419 198 K N -0.601 119.754 120.400 -0.074 0.000 2.502 198 K HA 0.665 4.985 4.320 -0.000 0.000 0.257 198 K C -0.339 176.157 176.600 -0.172 0.000 0.938 198 K CA -1.044 55.170 56.287 -0.121 0.000 0.819 198 K CB 3.249 35.675 32.500 -0.123 0.000 1.333 198 K HN 0.034 nan 8.250 nan 0.000 0.434 199 V N -1.233 118.518 119.914 -0.271 0.000 2.735 199 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 199 V C -0.662 175.120 176.094 -0.519 0.000 1.061 199 V CA -0.395 61.641 62.300 -0.440 0.000 0.913 199 V CB 1.918 33.298 31.823 -0.739 0.000 1.005 199 V HN 0.699 nan 8.190 nan 0.000 0.428 200 T N 6.797 121.036 114.554 -0.525 0.000 2.801 200 T HA 0.573 4.923 4.350 -0.000 0.000 0.306 200 T C -0.112 174.186 174.700 -0.670 0.000 1.020 200 T CA -0.180 61.594 62.100 -0.543 0.000 0.948 200 T CB 0.386 68.999 68.868 -0.426 0.000 0.962 200 T HN 0.659 nan 8.240 nan 0.000 0.465 201 L N 3.236 124.033 121.223 -0.710 0.000 2.397 201 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 201 L C 0.842 177.433 176.870 -0.466 0.000 1.148 201 L CA -0.458 54.012 54.840 -0.617 0.000 0.825 201 L CB 0.612 42.264 42.059 -0.678 0.000 1.117 201 L HN 0.370 nan 8.230 nan 0.000 0.456 202 R N 2.240 122.600 120.500 -0.234 0.000 2.468 202 R HA 0.329 4.669 4.340 -0.000 0.000 0.302 202 R C -1.222 175.151 176.300 0.123 0.000 1.041 202 R CA -0.511 55.490 56.100 -0.166 0.000 0.899 202 R CB 1.492 31.489 30.300 -0.504 0.000 1.167 202 R HN 0.756 nan 8.270 nan 0.000 0.483 203 c N 4.842 123.634 118.600 0.320 0.000 2.534 203 c HA 0.523 5.093 4.570 -0.000 0.000 0.385 203 c C -0.562 173.589 174.090 0.102 0.000 1.264 203 c CA -0.321 56.147 56.329 0.231 0.000 2.342 203 c CB -0.081 42.441 42.510 0.020 0.000 2.564 203 c HN 0.861 nan 8.230 nan 0.000 0.603 204 W N 1.932 123.289 121.300 0.095 0.000 2.929 204 W HA 0.651 5.311 4.660 -0.000 0.000 0.345 204 W C -0.417 176.241 176.519 0.232 0.000 1.151 204 W CA -0.406 57.082 57.345 0.239 0.000 1.111 204 W CB 1.500 31.131 29.460 0.284 0.000 1.449 204 W HN 0.833 nan 8.180 nan 0.000 0.572 205 A N 2.316 125.491 122.820 0.591 0.000 2.741 205 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 205 A C -1.537 176.369 177.584 0.537 0.000 1.153 205 A CA -0.493 51.737 52.037 0.322 0.000 0.816 205 A CB -0.268 18.714 19.000 -0.030 0.000 1.396 205 A HN 0.539 nan 8.150 nan 0.000 0.407 206 L N 0.736 122.264 121.223 0.507 0.000 2.358 206 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 206 L C 1.385 178.572 176.870 0.529 0.000 1.032 206 L CA -0.539 54.613 54.840 0.520 0.000 0.805 206 L CB 1.158 43.410 42.059 0.321 0.000 1.253 206 L HN 1.080 nan 8.230 nan 0.000 0.452 207 G N 1.678 110.711 108.800 0.388 0.000 2.396 207 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.288 207 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.288 207 G C -0.543 174.580 174.900 0.371 0.000 0.926 207 G CA 0.572 45.839 45.100 0.280 0.000 1.211 207 G HN 0.518 nan 8.290 nan 0.000 0.496 208 F N -1.325 118.776 119.950 0.252 0.000 2.577 208 F HA 0.872 5.398 4.527 -0.000 0.000 0.318 208 F C -0.545 175.538 175.800 0.473 0.000 1.065 208 F CA -3.525 54.619 58.000 0.241 0.000 0.929 208 F CB 1.466 40.580 39.000 0.190 0.000 1.237 208 F HN 0.231 nan 8.300 nan 0.000 0.468 209 Y N 2.367 122.898 120.300 0.384 0.000 2.480 209 Y HA 0.538 5.088 4.550 -0.000 0.000 0.329 209 Y C -3.013 173.133 175.900 0.411 0.000 1.127 209 Y CA -2.314 55.965 58.100 0.299 0.000 1.037 209 Y CB 2.582 41.170 38.460 0.213 0.000 1.320 209 Y HN 0.548 nan 8.280 nan 0.000 0.446 210 P HA 0.113 nan 4.420 nan 0.000 0.274 210 P C -0.141 176.878 177.300 -0.467 0.000 1.260 210 P CA 0.402 63.109 63.100 -0.655 0.000 0.793 210 P CB 0.984 32.376 31.700 -0.513 0.000 1.048 211 A N -0.391 121.841 122.820 -0.980 0.000 2.168 211 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 211 A C 1.062 178.390 177.584 -0.426 0.000 1.152 211 A CA 0.741 52.047 52.037 -1.220 0.000 0.716 211 A CB -0.897 16.584 19.000 -2.532 0.000 0.794 211 A HN 0.536 nan 8.150 nan 0.000 0.465 212 D N 0.511 120.696 120.400 -0.358 0.000 2.358 212 D HA 0.360 5.000 4.640 -0.000 0.000 0.258 212 D C -0.624 175.571 176.300 -0.175 0.000 1.223 212 D CA 0.312 54.178 54.000 -0.223 0.000 0.886 212 D CB 0.339 41.007 40.800 -0.221 0.000 1.120 212 D HN 0.359 nan 8.370 nan 0.000 0.482 213 I N 1.513 122.048 120.570 -0.059 0.000 3.191 213 I HA 0.369 4.539 4.170 -0.000 0.000 0.313 213 I C -1.301 174.790 176.117 -0.042 0.000 1.193 213 I CA -0.466 60.792 61.300 -0.070 0.000 0.968 213 I CB 2.593 40.534 38.000 -0.099 0.000 1.262 213 I HN 0.172 nan 8.210 nan 0.000 0.456 214 T N 5.087 119.642 114.554 0.002 0.000 3.050 214 T HA 0.459 4.809 4.350 -0.000 0.000 0.310 214 T C -0.923 173.869 174.700 0.152 0.000 0.978 214 T CA -0.292 61.835 62.100 0.045 0.000 1.013 214 T CB 0.971 69.826 68.868 -0.023 0.000 1.000 214 T HN 0.301 nan 8.240 nan 0.000 0.447 215 L N 2.919 124.185 121.223 0.072 0.000 2.305 215 L HA 0.786 5.126 4.340 -0.000 0.000 0.284 215 L C -0.005 176.907 176.870 0.070 0.000 1.013 215 L CA -0.373 54.491 54.840 0.040 0.000 0.819 215 L CB 1.838 43.890 42.059 -0.011 0.000 1.227 215 L HN 0.634 nan 8.230 nan 0.000 0.417 216 T N 2.014 116.610 114.554 0.070 0.000 2.993 216 T HA 0.405 4.755 4.350 -0.000 0.000 0.312 216 T C -1.405 173.325 174.700 0.050 0.000 1.115 216 T CA -0.355 61.821 62.100 0.126 0.000 1.027 216 T CB 0.706 69.694 68.868 0.200 0.000 1.116 216 T HN 0.376 nan 8.240 nan 0.000 0.464 217 W N 2.493 123.870 121.300 0.128 0.000 2.303 217 W HA 0.649 5.308 4.660 -0.000 0.000 0.334 217 W C 0.485 177.114 176.519 0.184 0.000 1.197 217 W CA -0.159 57.273 57.345 0.145 0.000 1.262 217 W CB 1.030 30.557 29.460 0.112 0.000 1.153 217 W HN 0.561 nan 8.180 nan 0.000 0.596 218 Q N 1.972 122.091 119.800 0.532 0.000 2.309 218 Q HA 0.349 4.689 4.340 -0.000 0.000 0.273 218 Q C -1.633 174.593 176.000 0.378 0.000 1.040 218 Q CA -1.224 54.809 55.803 0.383 0.000 0.834 218 Q CB 2.410 31.325 28.738 0.296 0.000 1.345 218 Q HN 0.289 nan 8.270 nan 0.000 0.414 219 L N 3.559 124.918 121.223 0.226 0.000 2.321 219 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 219 L C -0.992 175.851 176.870 -0.045 0.000 1.050 219 L CA 0.222 55.050 54.840 -0.021 0.000 0.893 219 L CB -0.220 41.795 42.059 -0.074 0.000 1.272 219 L HN 0.727 nan 8.230 nan 0.000 0.435 220 N N 3.620 122.288 118.700 -0.053 0.000 2.815 220 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 220 N C 0.888 176.391 175.510 -0.012 0.000 1.110 220 N CA 1.319 54.323 53.050 -0.077 0.000 0.699 220 N CB -1.436 36.968 38.487 -0.138 0.000 1.040 220 N HN 1.140 nan 8.380 nan 0.000 0.555 221 G N -1.512 107.316 108.800 0.047 0.000 2.179 221 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 221 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 221 G C -0.226 174.702 174.900 0.047 0.000 0.977 221 G CA 0.529 45.659 45.100 0.051 0.000 0.641 221 G HN 0.536 nan 8.290 nan 0.000 0.533 222 E N 1.281 121.516 120.200 0.059 0.000 2.249 222 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 222 E C 0.450 177.112 176.600 0.103 0.000 1.016 222 E CA -0.638 55.799 56.400 0.063 0.000 0.830 222 E CB 0.935 30.670 29.700 0.057 0.000 1.081 222 E HN 0.429 nan 8.360 nan 0.000 0.395 223 E N 1.736 121.990 120.200 0.090 0.000 2.451 223 E HA 0.059 4.409 4.350 -0.000 0.000 0.256 223 E C 0.137 176.825 176.600 0.147 0.000 1.294 223 E CA 0.246 56.718 56.400 0.120 0.000 1.005 223 E CB 0.611 30.361 29.700 0.083 0.000 0.990 223 E HN 0.390 nan 8.360 nan 0.000 0.505 224 L N 1.807 123.135 121.223 0.174 0.000 2.613 224 L HA 0.215 4.555 4.340 -0.000 0.000 0.275 224 L C 0.576 177.527 176.870 0.135 0.000 1.453 224 L CA -0.034 54.911 54.840 0.174 0.000 0.725 224 L CB 0.233 42.448 42.059 0.260 0.000 1.013 224 L HN 0.422 nan 8.230 nan 0.000 0.520 225 I N -2.582 118.044 120.570 0.094 0.000 3.812 225 I HA 0.138 4.308 4.170 -0.000 0.000 0.319 225 I C 1.205 177.347 176.117 0.041 0.000 1.353 225 I CA 0.300 61.639 61.300 0.065 0.000 1.170 225 I CB 0.254 38.283 38.000 0.048 0.000 1.057 225 I HN 0.486 nan 8.210 nan 0.000 0.411 226 Q N 1.540 121.366 119.800 0.043 0.000 2.402 226 Q HA 0.053 4.393 4.340 -0.000 0.000 0.231 226 Q C 0.544 176.551 176.000 0.012 0.000 0.888 226 Q CA 0.727 56.545 55.803 0.025 0.000 0.938 226 Q CB 0.735 29.491 28.738 0.031 0.000 1.086 226 Q HN 0.593 nan 8.270 nan 0.000 0.543 227 D N -0.555 119.851 120.400 0.010 0.000 2.594 227 D HA 0.132 4.772 4.640 -0.000 0.000 0.256 227 D C 0.103 176.379 176.300 -0.040 0.000 1.393 227 D CA -0.067 53.920 54.000 -0.021 0.000 0.797 227 D CB 0.515 41.294 40.800 -0.034 0.000 1.110 227 D HN 0.270 nan 8.370 nan 0.000 0.495 228 M N 0.731 120.329 119.600 -0.003 0.000 2.043 228 M HA 0.089 4.569 4.480 -0.000 0.000 0.272 228 M C 0.300 176.596 176.300 -0.006 0.000 1.279 228 M CA 0.824 56.129 55.300 0.009 0.000 1.109 228 M CB 0.720 33.373 32.600 0.087 0.000 1.377 228 M HN -0.190 nan 8.290 nan 0.000 0.469 229 E N 1.446 121.655 120.200 0.015 0.000 2.934 229 E HA 0.294 4.644 4.350 -0.000 0.000 0.343 229 E C -1.677 174.888 176.600 -0.060 0.000 1.148 229 E CA -0.137 56.264 56.400 0.001 0.000 0.803 229 E CB 0.735 30.466 29.700 0.052 0.000 1.541 229 E HN 0.547 nan 8.360 nan 0.000 0.380 230 L N 1.571 122.714 121.223 -0.134 0.000 2.466 230 L HA 0.460 4.800 4.340 -0.000 0.000 0.257 230 L C 0.085 176.655 176.870 -0.501 0.000 1.189 230 L CA -0.470 54.203 54.840 -0.277 0.000 0.813 230 L CB 1.425 43.391 42.059 -0.155 0.000 1.118 230 L HN 0.216 nan 8.230 nan 0.000 0.471 231 V N 1.670 121.147 119.914 -0.729 0.000 2.680 231 V HA 0.215 4.334 4.120 -0.000 0.000 0.309 231 V C -0.123 175.745 176.094 -0.376 0.000 1.052 231 V CA -0.645 61.235 62.300 -0.700 0.000 0.908 231 V CB 1.908 32.955 31.823 -1.294 0.000 1.001 231 V HN 0.816 nan 8.190 nan 0.000 0.431 232 E N 3.338 123.405 120.200 -0.222 0.000 2.585 232 E HA -0.068 4.282 4.350 -0.000 0.000 0.252 232 E C 0.102 176.657 176.600 -0.075 0.000 0.981 232 E CA 0.173 56.504 56.400 -0.116 0.000 0.943 232 E CB 0.516 30.177 29.700 -0.065 0.000 0.923 232 E HN 0.845 nan 8.360 nan 0.000 0.486 233 T N 5.898 120.435 114.554 -0.028 0.000 2.642 233 T HA -0.099 4.251 4.350 -0.000 0.000 0.258 233 T C 0.238 175.033 174.700 0.158 0.000 1.022 233 T CA -0.092 62.055 62.100 0.078 0.000 1.266 233 T CB -0.227 68.699 68.868 0.097 0.000 0.987 233 T HN 0.453 nan 8.240 nan 0.000 0.518 234 R N 5.757 126.361 120.500 0.174 0.000 2.459 234 R HA 0.559 4.899 4.340 -0.000 0.000 0.281 234 R C -2.702 173.711 176.300 0.188 0.000 1.050 234 R CA -2.066 54.136 56.100 0.170 0.000 1.055 234 R CB 0.672 31.043 30.300 0.117 0.000 1.045 234 R HN 0.349 nan 8.270 nan 0.000 0.495 235 P HA 0.134 nan 4.420 nan 0.000 0.279 235 P C -0.572 176.583 177.300 -0.241 0.000 1.252 235 P CA -0.333 62.506 63.100 -0.434 0.000 0.811 235 P CB 1.822 33.256 31.700 -0.442 0.000 1.035 236 A N 1.364 124.003 122.820 -0.301 0.000 1.993 236 A HA 0.485 4.805 4.320 -0.000 0.000 0.207 236 A C 1.488 179.014 177.584 -0.096 0.000 1.224 236 A CA 1.287 53.254 52.037 -0.117 0.000 0.749 236 A CB -0.763 18.200 19.000 -0.062 0.000 0.884 236 A HN 0.651 nan 8.150 nan 0.000 0.467 237 G N -0.195 108.522 108.800 -0.138 0.000 2.485 237 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.181 237 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.181 237 G C -0.459 174.401 174.900 -0.066 0.000 0.999 237 G CA 0.390 45.440 45.100 -0.084 0.000 0.721 237 G HN 0.756 nan 8.290 nan 0.000 0.486 238 D N -0.438 119.917 120.400 -0.074 0.000 2.739 238 D HA 0.499 5.139 4.640 -0.000 0.000 0.335 238 D C 1.463 177.745 176.300 -0.029 0.000 1.216 238 D CA 0.068 54.046 54.000 -0.037 0.000 0.808 238 D CB 0.146 40.935 40.800 -0.017 0.000 1.121 238 D HN 1.276 nan 8.370 nan 0.000 0.499 239 G N 1.299 110.079 108.800 -0.033 0.000 3.019 239 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.231 239 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.231 239 G C 0.874 175.839 174.900 0.108 0.000 1.225 239 G CA 1.271 46.422 45.100 0.084 0.000 0.845 239 G HN 1.076 nan 8.290 nan 0.000 0.527 240 T N -0.720 113.866 114.554 0.054 0.000 2.724 240 T HA 0.453 4.803 4.350 -0.000 0.000 0.324 240 T C 0.095 174.680 174.700 -0.193 0.000 1.071 240 T CA 0.616 62.762 62.100 0.077 0.000 1.061 240 T CB 0.762 69.667 68.868 0.061 0.000 0.990 240 T HN 0.646 nan 8.240 nan 0.000 0.543 241 F N 0.450 120.191 119.950 -0.347 0.000 2.620 241 F HA 0.541 5.068 4.527 -0.000 0.000 0.320 241 F C 0.178 175.795 175.800 -0.305 0.000 1.069 241 F CA -0.858 56.868 58.000 -0.457 0.000 0.953 241 F CB 2.376 40.887 39.000 -0.815 0.000 1.322 241 F HN 0.878 nan 8.300 nan 0.000 0.479 242 Q N 1.597 121.568 119.800 0.284 0.000 2.456 242 Q HA 0.730 5.070 4.340 -0.000 0.000 0.283 242 Q C -1.780 174.565 176.000 0.574 0.000 1.084 242 Q CA -1.101 55.057 55.803 0.593 0.000 0.801 242 Q CB 3.827 32.842 28.738 0.461 0.000 1.434 242 Q HN 0.677 nan 8.270 nan 0.000 0.419 243 K N 0.737 121.470 120.400 0.554 0.000 2.711 243 K HA 0.432 4.752 4.320 -0.000 0.000 0.294 243 K C -2.073 174.622 176.600 0.158 0.000 1.037 243 K CA -0.465 55.966 56.287 0.240 0.000 0.858 243 K CB 1.833 34.480 32.500 0.246 0.000 1.521 243 K HN 0.908 nan 8.250 nan 0.000 0.386 244 W N 0.209 121.437 121.300 -0.120 0.000 3.153 244 W HA 0.734 5.394 4.660 -0.000 0.000 0.316 244 W C -2.198 174.188 176.519 -0.220 0.000 1.255 244 W CA -0.875 56.278 57.345 -0.321 0.000 1.192 244 W CB 1.004 29.876 29.460 -0.980 0.000 1.400 244 W HN 0.702 nan 8.180 nan 0.000 0.568 245 A N 2.224 125.223 122.820 0.298 0.000 2.356 245 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 245 A C -0.577 177.320 177.584 0.520 0.000 1.075 245 A CA -0.404 51.832 52.037 0.332 0.000 0.746 245 A CB 1.503 20.670 19.000 0.278 0.000 1.221 245 A HN 0.981 nan 8.150 nan 0.000 0.443 246 S N 1.070 116.998 115.700 0.380 0.000 2.503 246 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 246 S C -0.779 173.681 174.600 -0.233 0.000 1.087 246 S CA -0.637 57.590 58.200 0.045 0.000 1.042 246 S CB 1.538 64.776 63.200 0.065 0.000 1.043 246 S HN 1.897 nan 8.310 nan 0.000 0.489 247 V N 2.548 122.109 119.914 -0.589 0.000 2.925 247 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 247 V C -1.366 174.341 176.094 -0.644 0.000 1.104 247 V CA -0.715 61.173 62.300 -0.686 0.000 0.954 247 V CB 2.193 33.332 31.823 -1.140 0.000 1.022 247 V HN 0.931 nan 8.190 nan 0.000 0.427 248 V N 7.071 126.686 119.914 -0.499 0.000 2.311 248 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 248 V C 0.039 175.844 176.094 -0.482 0.000 1.022 248 V CA -0.261 61.781 62.300 -0.430 0.000 0.830 248 V CB 1.185 32.842 31.823 -0.278 0.000 1.012 248 V HN 0.879 nan 8.190 nan 0.000 0.452 249 V N 4.522 124.095 119.914 -0.568 0.000 2.547 249 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 249 V C -2.343 173.584 176.094 -0.278 0.000 1.040 249 V CA -2.577 59.391 62.300 -0.553 0.000 0.913 249 V CB 1.908 33.233 31.823 -0.830 0.000 0.992 249 V HN 0.611 nan 8.190 nan 0.000 0.449 250 P HA 0.108 nan 4.420 nan 0.000 0.268 250 P C 0.380 177.639 177.300 -0.068 0.000 1.208 250 P CA -0.180 62.872 63.100 -0.080 0.000 0.777 250 P CB 0.794 32.478 31.700 -0.028 0.000 0.875 251 L N 1.256 122.448 121.223 -0.050 0.000 2.498 251 L HA -0.004 4.336 4.340 -0.000 0.000 0.293 251 L C 1.376 178.253 176.870 0.011 0.000 1.271 251 L CA 0.834 55.668 54.840 -0.010 0.000 0.831 251 L CB -0.724 41.336 42.059 0.001 0.000 1.091 251 L HN 0.749 nan 8.230 nan 0.000 0.535 252 G N 2.699 111.533 108.800 0.058 0.000 2.130 252 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 252 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 252 G C 0.398 175.289 174.900 -0.016 0.000 0.562 252 G CA 1.099 46.230 45.100 0.051 0.000 1.039 252 G HN 0.781 nan 8.290 nan 0.000 0.378 253 K N 0.445 120.843 120.400 -0.003 0.000 3.374 253 K HA -0.012 4.308 4.320 -0.000 0.000 0.104 253 K C 1.116 177.764 176.600 0.080 0.000 0.924 253 K CA 0.226 56.421 56.287 -0.153 0.000 0.950 253 K CB -0.152 32.202 32.500 -0.243 0.000 0.659 253 K HN 0.390 nan 8.250 nan 0.000 0.343 254 E N 0.690 121.013 120.200 0.204 0.000 2.006 254 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 254 E C 0.355 177.219 176.600 0.442 0.000 0.993 254 E CA 1.035 57.639 56.400 0.340 0.000 0.808 254 E CB 0.083 30.029 29.700 0.410 0.000 0.764 254 E HN 0.095 nan 8.360 nan 0.000 0.449 255 Q N -0.250 119.776 119.800 0.377 0.000 2.173 255 Q HA -0.091 4.249 4.340 -0.000 0.000 0.132 255 Q C -0.642 175.647 176.000 0.482 0.000 0.859 255 Q CA 0.675 56.699 55.803 0.368 0.000 1.013 255 Q CB -0.435 28.473 28.738 0.283 0.000 1.569 255 Q HN 0.339 nan 8.270 nan 0.000 0.355 256 Y N -2.447 117.929 120.300 0.127 0.000 2.449 256 Y HA 0.145 4.695 4.550 -0.000 0.000 0.283 256 Y C -0.729 175.095 175.900 -0.126 0.000 1.079 256 Y CA -0.627 57.430 58.100 -0.071 0.000 1.099 256 Y CB 0.570 38.889 38.460 -0.236 0.000 1.354 256 Y HN 0.123 nan 8.280 nan 0.000 0.569 257 Y N 1.512 122.036 120.300 0.373 0.000 2.335 257 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 257 Y C 0.590 176.837 175.900 0.578 0.000 0.987 257 Y CA -0.659 57.698 58.100 0.428 0.000 1.140 257 Y CB 1.149 39.770 38.460 0.267 0.000 1.173 257 Y HN -0.103 nan 8.280 nan 0.000 0.486 258 T N -0.530 114.358 114.554 0.556 0.000 2.924 258 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 258 T C -0.862 173.579 174.700 -0.433 0.000 1.045 258 T CA -0.933 61.232 62.100 0.108 0.000 1.015 258 T CB 1.519 70.360 68.868 -0.045 0.000 1.103 258 T HN 0.717 nan 8.240 nan 0.000 0.496 259 c N 2.948 121.003 118.600 -0.908 0.000 2.351 259 c HA 0.599 5.169 4.570 -0.000 0.000 0.326 259 c C -0.623 173.001 174.090 -0.777 0.000 1.272 259 c CA -0.462 55.153 56.329 -1.190 0.000 1.650 259 c CB -0.582 41.142 42.510 -1.310 0.000 2.257 259 c HN 1.001 nan 8.230 nan 0.000 0.505 260 H N 4.650 123.435 119.070 -0.474 0.000 2.638 260 H HA 0.424 4.980 4.556 -0.000 0.000 0.317 260 H C -0.619 174.408 175.328 -0.502 0.000 1.006 260 H CA -0.035 55.719 56.048 -0.490 0.000 1.222 260 H CB 1.734 31.186 29.762 -0.517 0.000 1.419 260 H HN 0.583 nan 8.280 nan 0.000 0.489 261 V N 5.550 125.248 119.914 -0.360 0.000 2.394 261 V HA 0.198 4.318 4.120 -0.000 0.000 0.282 261 V C -0.735 175.240 176.094 -0.198 0.000 1.031 261 V CA -0.653 61.527 62.300 -0.201 0.000 0.881 261 V CB 0.586 32.327 31.823 -0.137 0.000 0.982 261 V HN 0.536 nan 8.190 nan 0.000 0.451 262 Y N 3.786 124.082 120.300 -0.006 0.000 2.363 262 Y HA 0.608 5.158 4.550 -0.000 0.000 0.325 262 Y C -0.091 175.827 175.900 0.029 0.000 0.984 262 Y CA -0.656 57.454 58.100 0.017 0.000 1.248 262 Y CB 0.943 39.402 38.460 -0.001 0.000 1.116 262 Y HN 0.696 nan 8.280 nan 0.000 0.470 263 H N 3.099 122.228 119.070 0.098 0.000 2.747 263 H HA 0.216 4.772 4.556 -0.000 0.000 0.371 263 H C 0.606 175.983 175.328 0.081 0.000 1.161 263 H CA -0.693 55.393 56.048 0.063 0.000 1.167 263 H CB 2.269 32.044 29.762 0.022 0.000 1.732 263 H HN 0.852 nan 8.280 nan 0.000 0.544 264 Q N 2.176 122.163 119.800 0.310 0.000 2.050 264 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 264 Q C 0.935 177.113 176.000 0.296 0.000 0.980 264 Q CA 1.415 57.371 55.803 0.254 0.000 0.840 264 Q CB -0.401 28.413 28.738 0.126 0.000 0.898 264 Q HN 0.636 nan 8.270 nan 0.000 0.424 265 G N 1.606 110.652 108.800 0.411 0.000 3.353 265 G HA2 0.366 4.326 3.960 -0.000 0.000 0.247 265 G HA3 0.366 4.326 3.960 -0.000 0.000 0.247 265 G C -0.924 174.028 174.900 0.087 0.000 1.025 265 G CA -0.309 44.892 45.100 0.168 0.000 1.863 265 G HN 0.120 nan 8.290 nan 0.000 0.635 266 L N 0.633 121.925 121.223 0.116 0.000 2.518 266 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 266 L C -1.458 175.453 176.870 0.069 0.000 0.982 266 L CA -1.627 53.259 54.840 0.076 0.000 0.873 266 L CB 2.377 44.491 42.059 0.092 0.000 1.198 266 L HN -0.023 nan 8.230 nan 0.000 0.427 267 P HA -0.183 nan 4.420 nan 0.000 0.219 267 P C -0.544 176.783 177.300 0.045 0.000 1.161 267 P CA 1.441 64.566 63.100 0.041 0.000 0.909 267 P CB 0.390 32.107 31.700 0.029 0.000 0.793 268 E N -1.874 118.351 120.200 0.041 0.000 2.340 268 E HA 0.325 4.675 4.350 -0.000 0.000 0.273 268 E C -2.626 173.995 176.600 0.034 0.000 0.891 268 E CA -2.405 54.020 56.400 0.042 0.000 0.757 268 E CB 1.743 31.459 29.700 0.027 0.000 1.231 268 E HN 0.028 nan 8.360 nan 0.000 0.439 269 P HA 0.030 nan 4.420 nan 0.000 0.269 269 P C -0.519 176.732 177.300 -0.081 0.000 1.209 269 P CA -0.231 62.847 63.100 -0.036 0.000 0.776 269 P CB 0.757 32.383 31.700 -0.124 0.000 0.876 270 L N 1.572 122.724 121.223 -0.118 0.000 2.506 270 L HA 0.482 4.822 4.340 -0.000 0.000 0.199 270 L C 1.191 177.936 176.870 -0.208 0.000 1.178 270 L CA 0.933 55.699 54.840 -0.123 0.000 0.868 270 L CB -0.089 41.905 42.059 -0.107 0.000 1.451 270 L HN 0.495 nan 8.230 nan 0.000 0.526 271 T N 0.098 114.507 114.554 -0.241 0.000 3.933 271 T HA 0.580 4.930 4.350 -0.000 0.000 0.379 271 T C -1.694 172.847 174.700 -0.266 0.000 1.232 271 T CA -0.475 61.379 62.100 -0.409 0.000 1.122 271 T CB 0.177 68.840 68.868 -0.343 0.000 1.239 271 T HN 0.277 nan 8.240 nan 0.000 0.475 272 L N 3.680 124.725 121.223 -0.297 0.000 2.359 272 L HA 0.749 5.089 4.340 -0.000 0.000 0.256 272 L C 0.931 177.781 176.870 -0.034 0.000 1.026 272 L CA -0.785 53.983 54.840 -0.120 0.000 0.828 272 L CB 1.881 43.908 42.059 -0.053 0.000 1.406 272 L HN 0.587 nan 8.230 nan 0.000 0.413 273 R N -0.523 120.051 120.500 0.123 0.000 2.582 273 R HA 0.201 4.541 4.340 -0.000 0.000 0.285 273 R C -1.223 175.364 176.300 0.479 0.000 0.940 273 R CA -0.116 56.152 56.100 0.280 0.000 1.072 273 R CB 0.897 31.323 30.300 0.211 0.000 1.527 273 R HN 0.610 nan 8.270 nan 0.000 0.538 274 W N 0.000 121.379 121.300 0.132 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.426 57.345 0.136 0.000 1.226 274 W CB 0.000 29.581 29.460 0.202 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535