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 2fmp_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.718 174.700 0.030 0.000 1.109 10 T CA 0.000 62.111 62.100 0.018 0.000 1.349 10 T CB 0.000 68.876 68.868 0.014 0.000 0.612 11 L N 0.796 122.036 121.223 0.028 0.000 2.051 11 L HA 0.101 4.112 4.340 -0.548 0.000 0.214 11 L C 1.159 178.072 176.870 0.071 0.000 1.076 11 L CA 2.004 56.870 54.840 0.043 0.000 0.758 11 L CB -0.729 41.349 42.059 0.030 0.000 0.890 11 L HN 0.785 nan 8.230 nan 0.000 0.433 12 N N -1.369 117.374 118.700 0.072 0.000 2.553 12 N HA 0.188 4.599 4.740 -0.548 0.000 0.298 12 N C 1.224 176.759 175.510 0.041 0.000 1.596 12 N CA 0.696 53.795 53.050 0.082 0.000 0.910 12 N CB 0.675 39.222 38.487 0.101 0.000 1.336 12 N HN 0.312 nan 8.380 nan 0.000 0.497 13 G N 0.453 109.278 108.800 0.041 0.000 2.422 13 G HA2 -0.202 3.429 3.960 -0.548 0.000 0.218 13 G HA3 -0.202 3.429 3.960 -0.548 0.000 0.218 13 G C 1.459 176.349 174.900 -0.017 0.000 1.146 13 G CA 1.125 46.234 45.100 0.015 0.000 0.769 13 G HN 0.378 nan 8.290 nan 0.000 0.547 14 G N 1.020 109.840 108.800 0.034 0.000 2.421 14 G HA2 -0.165 3.466 3.960 -0.548 0.000 0.216 14 G HA3 -0.165 3.466 3.960 -0.548 0.000 0.216 14 G C 1.766 176.333 174.900 -0.556 0.000 1.171 14 G CA 0.813 45.898 45.100 -0.026 0.000 0.775 14 G HN 0.440 nan 8.290 nan 0.000 0.543 15 I N 1.448 121.777 120.570 -0.403 0.000 2.142 15 I HA -0.188 3.653 4.170 -0.548 0.000 0.240 15 I C 3.270 179.219 176.117 -0.280 0.000 1.078 15 I CA 1.830 62.867 61.300 -0.438 0.000 1.343 15 I CB -0.525 37.394 38.000 -0.136 0.000 1.046 15 I HN 0.344 nan 8.210 nan 0.000 0.405 16 T N -2.252 112.212 114.554 -0.149 0.000 2.821 16 T HA -0.171 3.850 4.350 -0.548 0.000 0.267 16 T C 1.558 176.190 174.700 -0.112 0.000 1.046 16 T CA 1.383 63.426 62.100 -0.095 0.000 1.139 16 T CB -0.435 68.409 68.868 -0.041 0.000 0.871 16 T HN 0.184 nan 8.240 nan 0.000 0.454 17 D N 0.944 121.266 120.400 -0.131 0.000 2.117 17 D HA -0.056 4.255 4.640 -0.548 0.000 0.197 17 D C 1.984 178.194 176.300 -0.150 0.000 0.987 17 D CA 1.164 55.099 54.000 -0.109 0.000 0.829 17 D CB -0.439 40.312 40.800 -0.081 0.000 0.961 17 D HN 0.454 nan 8.370 nan 0.000 0.460 18 M N -0.009 119.435 119.600 -0.260 0.000 2.117 18 M HA -0.145 4.006 4.480 -0.548 0.000 0.262 18 M C 1.846 178.008 176.300 -0.229 0.000 1.065 18 M CA 1.305 56.444 55.300 -0.268 0.000 1.114 18 M CB 0.014 32.348 32.600 -0.442 0.000 1.361 18 M HN -0.024 nan 8.290 nan 0.000 0.408 19 L N -0.630 120.474 121.223 -0.199 0.000 2.109 19 L HA -0.144 3.867 4.340 -0.548 0.000 0.207 19 L C 2.310 179.074 176.870 -0.178 0.000 1.086 19 L CA 1.342 56.076 54.840 -0.176 0.000 0.760 19 L CB -0.982 41.061 42.059 -0.026 0.000 0.910 19 L HN 0.329 nan 8.230 nan 0.000 0.437 20 T N -0.928 113.562 114.554 -0.107 0.000 2.777 20 T HA -0.230 3.791 4.350 -0.548 0.000 0.266 20 T C 1.780 176.454 174.700 -0.044 0.000 1.040 20 T CA 1.436 63.503 62.100 -0.056 0.000 1.141 20 T CB -0.073 68.778 68.868 -0.028 0.000 0.868 20 T HN 0.362 nan 8.240 nan 0.000 0.444 21 E N 0.541 120.697 120.200 -0.073 0.000 2.106 21 E HA -0.067 3.954 4.350 -0.548 0.000 0.192 21 E C 2.105 178.671 176.600 -0.056 0.000 0.984 21 E CA 0.697 57.075 56.400 -0.037 0.000 0.806 21 E CB -0.163 29.509 29.700 -0.047 0.000 0.750 21 E HN 0.428 nan 8.360 nan 0.000 0.458 22 L N 0.325 121.409 121.223 -0.231 0.000 2.046 22 L HA -0.151 3.860 4.340 -0.548 0.000 0.208 22 L C 2.642 179.381 176.870 -0.218 0.000 1.077 22 L CA 1.020 55.630 54.840 -0.383 0.000 0.747 22 L CB -0.433 41.021 42.059 -1.009 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 A N 0.244 122.963 122.820 -0.168 0.000 1.877 23 A HA -0.224 3.767 4.320 -0.548 0.000 0.216 23 A C 2.058 179.864 177.584 0.370 0.000 1.186 23 A CA 1.968 54.116 52.037 0.186 0.000 0.620 23 A CB -0.576 18.467 19.000 0.071 0.000 0.822 23 A HN 0.429 nan 8.150 nan 0.000 0.443 24 N N -1.042 117.810 118.700 0.254 0.000 2.166 24 N HA -0.131 4.280 4.740 -0.548 0.000 0.186 24 N C 1.447 177.061 175.510 0.174 0.000 1.019 24 N CA 1.503 54.688 53.050 0.224 0.000 0.856 24 N CB -0.604 37.980 38.487 0.160 0.000 0.993 24 N HN 0.612 nan 8.380 nan 0.000 0.426 25 F N 2.431 122.411 119.950 0.050 0.000 2.102 25 F HA -0.113 4.084 4.527 -0.549 0.000 0.298 25 F C 2.120 177.959 175.800 0.065 0.000 1.105 25 F CA 1.257 59.281 58.000 0.039 0.000 1.239 25 F CB 0.086 39.092 39.000 0.010 0.000 0.991 25 F HN -0.096 nan 8.300 nan 0.000 0.474 26 E N 0.789 121.044 120.200 0.093 0.000 2.110 26 E HA -0.247 3.774 4.350 -0.548 0.000 0.193 26 E C 2.102 178.664 176.600 -0.063 0.000 0.988 26 E CA 1.312 57.717 56.400 0.009 0.000 0.804 26 E CB -0.493 29.379 29.700 0.287 0.000 0.745 26 E HN 0.515 nan 8.360 nan 0.000 0.458 27 K N 0.579 120.972 120.400 -0.011 0.000 2.031 27 K HA -0.078 3.913 4.320 -0.548 0.000 0.205 27 K C 1.681 178.163 176.600 -0.197 0.000 1.049 27 K CA 1.114 57.292 56.287 -0.182 0.000 0.939 27 K CB 0.148 32.349 32.500 -0.499 0.000 0.717 27 K HN -0.033 nan 8.250 nan 0.000 0.438 28 N N 0.042 118.645 118.700 -0.162 0.000 2.290 28 N HA -0.071 4.340 4.740 -0.548 0.000 0.179 28 N C 1.767 177.178 175.510 -0.166 0.000 1.016 28 N CA 0.995 53.963 53.050 -0.137 0.000 0.871 28 N CB 0.185 38.633 38.487 -0.064 0.000 0.987 28 N HN 0.036 nan 8.380 nan 0.000 0.431 29 V N 0.264 120.000 119.914 -0.297 0.000 2.490 29 V HA 0.053 3.844 4.120 -0.548 0.000 0.238 29 V C 1.993 177.868 176.094 -0.364 0.000 1.056 29 V CA 0.983 63.072 62.300 -0.352 0.000 1.075 29 V CB -0.482 31.022 31.823 -0.531 0.000 0.746 29 V HN 0.139 nan 8.190 nan 0.000 0.479 30 S N -0.775 114.609 115.700 -0.527 0.000 2.453 30 S HA -0.116 4.024 4.470 -0.548 0.000 0.231 30 S C 0.782 175.284 174.600 -0.163 0.000 1.005 30 S CA 0.422 58.441 58.200 -0.301 0.000 0.949 30 S CB -0.273 62.767 63.200 -0.266 0.000 0.774 30 S HN 0.680 nan 8.310 nan 0.000 0.510 31 Q N -0.751 118.947 119.800 -0.169 0.000 2.463 31 Q HA -0.203 3.808 4.340 -0.548 0.000 0.299 31 Q C -0.291 175.656 176.000 -0.089 0.000 1.353 31 Q CA 0.465 56.194 55.803 -0.123 0.000 0.828 31 Q CB -1.911 26.765 28.738 -0.102 0.000 1.157 31 Q HN 0.537 nan 8.270 nan 0.000 0.436 32 A N 0.500 123.279 122.820 -0.069 0.000 2.786 32 A HA 0.454 4.445 4.320 -0.548 0.000 0.346 32 A C 0.610 178.191 177.584 -0.005 0.000 1.265 32 A CA -0.439 51.587 52.037 -0.018 0.000 0.858 32 A CB 0.266 19.286 19.000 0.032 0.000 1.118 32 A HN 0.368 nan 8.150 nan 0.000 0.482 33 I N 1.004 121.512 120.570 -0.103 0.000 2.361 33 I HA -0.195 3.646 4.170 -0.548 0.000 0.251 33 I C 1.888 177.970 176.117 -0.057 0.000 1.133 33 I CA 1.716 62.947 61.300 -0.115 0.000 1.413 33 I CB -0.139 37.716 38.000 -0.242 0.000 1.073 33 I HN 0.709 nan 8.210 nan 0.000 0.424 34 H N 0.289 119.418 119.070 0.097 0.000 2.502 34 H HA 0.013 4.239 4.556 -0.550 0.000 0.283 34 H C 2.045 177.411 175.328 0.064 0.000 1.015 34 H CA 0.868 56.961 56.048 0.074 0.000 1.298 34 H CB -0.049 29.734 29.762 0.035 0.000 1.411 34 H HN 0.405 nan 8.280 nan 0.000 0.556 35 K N 0.175 120.675 120.400 0.168 0.000 2.116 35 K HA -0.110 3.881 4.320 -0.548 0.000 0.203 35 K C 2.047 178.783 176.600 0.227 0.000 1.052 35 K CA 0.620 56.978 56.287 0.118 0.000 0.952 35 K CB -0.114 32.483 32.500 0.161 0.000 0.729 35 K HN 0.187 nan 8.250 nan 0.000 0.446 36 Y N 2.796 123.181 120.300 0.142 0.000 2.128 36 Y HA -0.252 3.969 4.550 -0.548 0.000 0.284 36 Y C 1.743 177.728 175.900 0.142 0.000 1.154 36 Y CA 1.613 59.809 58.100 0.160 0.000 1.149 36 Y CB -0.300 38.201 38.460 0.069 0.000 0.976 36 Y HN 0.056 nan 8.280 nan 0.000 0.505 37 N N 0.558 119.303 118.700 0.076 0.000 2.244 37 N HA -0.134 4.277 4.740 -0.548 0.000 0.183 37 N C 1.973 177.454 175.510 -0.050 0.000 1.016 37 N CA 1.313 54.331 53.050 -0.054 0.000 0.866 37 N CB -0.618 37.937 38.487 0.113 0.000 0.980 37 N HN 0.561 nan 8.380 nan 0.000 0.430 38 A N 0.415 123.225 122.820 -0.017 0.000 1.873 38 A HA -0.130 3.861 4.320 -0.548 0.000 0.215 38 A C 1.895 179.428 177.584 -0.085 0.000 1.186 38 A CA 0.990 52.979 52.037 -0.079 0.000 0.616 38 A CB -0.877 18.031 19.000 -0.154 0.000 0.823 38 A HN 0.219 nan 8.150 nan 0.000 0.442 39 Y N 0.033 120.307 120.300 -0.043 0.000 2.181 39 Y HA -0.157 4.063 4.550 -0.550 0.000 0.288 39 Y C 2.667 178.504 175.900 -0.106 0.000 1.146 39 Y CA 1.692 59.758 58.100 -0.055 0.000 1.164 39 Y CB -0.331 38.115 38.460 -0.025 0.000 0.982 39 Y HN 0.230 nan 8.280 nan 0.000 0.515 40 R N -0.003 120.474 120.500 -0.038 0.000 2.092 40 R HA -0.166 3.845 4.340 -0.548 0.000 0.231 40 R C 2.264 178.533 176.300 -0.053 0.000 1.119 40 R CA 1.436 57.465 56.100 -0.118 0.000 0.970 40 R CB -0.238 29.873 30.300 -0.315 0.000 0.864 40 R HN 0.279 nan 8.270 nan 0.000 0.440 41 K N 0.694 121.069 120.400 -0.041 0.000 2.097 41 K HA -0.088 3.903 4.320 -0.548 0.000 0.205 41 K C 2.008 178.608 176.600 -0.001 0.000 1.050 41 K CA 1.303 57.583 56.287 -0.012 0.000 0.938 41 K CB -0.027 32.467 32.500 -0.009 0.000 0.718 41 K HN 0.127 nan 8.250 nan 0.000 0.442 42 A N 0.996 123.818 122.820 0.002 0.000 1.898 42 A HA -0.032 3.959 4.320 -0.548 0.000 0.216 42 A C 2.321 179.911 177.584 0.011 0.000 1.181 42 A CA 1.612 53.653 52.037 0.007 0.000 0.620 42 A CB -0.759 18.254 19.000 0.023 0.000 0.819 42 A HN 0.456 nan 8.150 nan 0.000 0.442 43 A N -0.660 122.171 122.820 0.018 0.000 1.902 43 A HA -0.130 3.861 4.320 -0.548 0.000 0.217 43 A C 2.489 180.076 177.584 0.004 0.000 1.181 43 A CA 2.245 54.284 52.037 0.003 0.000 0.623 43 A CB -0.948 18.048 19.000 -0.007 0.000 0.818 43 A HN 0.577 nan 8.150 nan 0.000 0.443 44 S N -1.012 114.692 115.700 0.007 0.000 2.356 44 S HA -0.122 4.019 4.470 -0.548 0.000 0.223 44 S C 1.936 176.551 174.600 0.026 0.000 1.032 44 S CA 1.591 59.801 58.200 0.017 0.000 1.005 44 S CB -0.481 62.733 63.200 0.024 0.000 0.867 44 S HN 0.447 nan 8.310 nan 0.000 0.449 45 V N 1.256 121.183 119.914 0.021 0.000 2.515 45 V HA 0.004 3.795 4.120 -0.548 0.000 0.250 45 V C 2.001 178.115 176.094 0.033 0.000 1.058 45 V CA 1.618 63.933 62.300 0.026 0.000 1.064 45 V CB -0.406 31.424 31.823 0.011 0.000 0.675 45 V HN 0.590 nan 8.190 nan 0.000 0.461 46 I N 0.197 120.776 120.570 0.015 0.000 2.353 46 I HA -0.123 3.718 4.170 -0.548 0.000 0.248 46 I C 2.638 178.804 176.117 0.082 0.000 1.119 46 I CA 1.270 62.586 61.300 0.026 0.000 1.417 46 I CB -0.537 37.460 38.000 -0.006 0.000 1.078 46 I HN 0.350 nan 8.210 nan 0.000 0.421 47 A N 1.640 124.490 122.820 0.050 0.000 1.978 47 A HA -0.230 3.761 4.320 -0.548 0.000 0.220 47 A C 2.187 179.803 177.584 0.053 0.000 1.170 47 A CA 1.932 53.996 52.037 0.045 0.000 0.636 47 A CB -0.510 18.503 19.000 0.021 0.000 0.810 47 A HN 0.576 nan 8.150 nan 0.000 0.448 48 K N -2.207 118.232 120.400 0.064 0.000 2.404 48 K HA 0.067 4.058 4.320 -0.548 0.000 0.194 48 K C 0.150 176.803 176.600 0.088 0.000 1.023 48 K CA -0.380 55.937 56.287 0.049 0.000 1.094 48 K CB -0.213 32.304 32.500 0.028 0.000 0.841 48 K HN 0.312 nan 8.250 nan 0.000 0.523 49 Y N 4.502 124.794 120.300 -0.013 0.000 2.465 49 Y HA 0.078 4.297 4.550 -0.552 0.000 0.331 49 Y C -1.804 174.069 175.900 -0.044 0.000 1.102 49 Y CA -2.522 55.576 58.100 -0.004 0.000 1.358 49 Y CB 0.963 39.446 38.460 0.037 0.000 1.213 49 Y HN 0.027 nan 8.280 nan 0.000 0.525 50 P HA 0.034 nan 4.420 nan 0.000 0.255 50 P C -0.964 175.895 177.300 -0.735 0.000 1.427 50 P CA 0.802 63.586 63.100 -0.526 0.000 0.863 50 P CB 0.063 31.460 31.700 -0.505 0.000 1.444 51 H N -0.398 118.359 119.070 -0.520 0.000 2.768 51 H HA 0.284 4.511 4.556 -0.547 0.000 0.371 51 H C -0.185 175.132 175.328 -0.018 0.000 1.151 51 H CA -0.872 55.001 56.048 -0.291 0.000 1.165 51 H CB 2.380 31.914 29.762 -0.380 0.000 1.722 51 H HN -0.066 nan 8.280 nan 0.000 0.543 52 K N 3.092 123.588 120.400 0.161 0.000 2.349 52 K HA 0.183 4.174 4.320 -0.548 0.000 0.289 52 K C -0.151 176.570 176.600 0.202 0.000 1.064 52 K CA -0.335 56.046 56.287 0.156 0.000 0.947 52 K CB 0.019 32.580 32.500 0.102 0.000 1.007 52 K HN 0.431 nan 8.250 nan 0.000 0.478 53 I N 5.526 126.239 120.570 0.238 0.000 2.618 53 I HA -0.093 3.748 4.170 -0.548 0.000 0.284 53 I C 1.133 177.329 176.117 0.132 0.000 1.146 53 I CA 0.478 61.903 61.300 0.209 0.000 1.425 53 I CB 0.739 38.832 38.000 0.156 0.000 1.383 53 I HN 0.685 nan 8.210 nan 0.000 0.562 54 K N 3.666 124.128 120.400 0.103 0.000 2.352 54 K HA 0.113 4.104 4.320 -0.548 0.000 0.194 54 K C 0.192 176.824 176.600 0.054 0.000 1.038 54 K CA 0.276 56.603 56.287 0.068 0.000 1.023 54 K CB 0.337 32.866 32.500 0.048 0.000 0.840 54 K HN 0.792 nan 8.250 nan 0.000 0.519 55 S N -2.305 113.425 115.700 0.051 0.000 2.588 55 S HA 0.359 4.500 4.470 -0.548 0.000 0.269 55 S C 0.826 175.443 174.600 0.029 0.000 1.157 55 S CA -0.612 57.611 58.200 0.038 0.000 0.824 55 S CB 1.215 64.430 63.200 0.025 0.000 1.126 55 S HN 0.047 nan 8.310 nan 0.000 0.464 56 G N 0.569 109.386 108.800 0.028 0.000 2.408 56 G HA2 0.134 3.765 3.960 -0.548 0.000 0.217 56 G HA3 0.134 3.765 3.960 -0.548 0.000 0.217 56 G C 1.438 176.337 174.900 -0.001 0.000 1.150 56 G CA 0.897 46.008 45.100 0.018 0.000 0.776 56 G HN 1.281 nan 8.290 nan 0.000 0.542 57 A N 0.765 123.586 122.820 0.003 0.000 1.933 57 A HA -0.048 3.943 4.320 -0.548 0.000 0.218 57 A C 2.138 179.712 177.584 -0.017 0.000 1.175 57 A CA 2.012 54.047 52.037 -0.005 0.000 0.628 57 A CB -0.421 18.580 19.000 0.002 0.000 0.814 57 A HN 0.495 nan 8.150 nan 0.000 0.444 58 E N -0.096 120.095 120.200 -0.015 0.000 2.072 58 E HA -0.107 3.914 4.350 -0.548 0.000 0.191 58 E C 2.097 178.631 176.600 -0.110 0.000 0.985 58 E CA 1.017 57.399 56.400 -0.029 0.000 0.801 58 E CB -0.262 29.445 29.700 0.012 0.000 0.750 58 E HN 0.515 nan 8.360 nan 0.000 0.452 59 A N 1.354 124.105 122.820 -0.114 0.000 1.969 59 A HA -0.168 3.823 4.320 -0.548 0.000 0.218 59 A C 2.091 179.597 177.584 -0.129 0.000 1.169 59 A CA 1.476 53.408 52.037 -0.175 0.000 0.635 59 A CB -0.434 18.505 19.000 -0.103 0.000 0.810 59 A HN 0.195 nan 8.150 nan 0.000 0.445 60 K N 0.163 120.520 120.400 -0.072 0.000 2.360 60 K HA -0.117 3.874 4.320 -0.548 0.000 0.201 60 K C 1.546 178.116 176.600 -0.050 0.000 1.046 60 K CA 1.261 57.518 56.287 -0.049 0.000 0.945 60 K CB -0.109 32.375 32.500 -0.026 0.000 0.750 60 K HN 0.478 nan 8.250 nan 0.000 0.464 61 K N 0.291 120.654 120.400 -0.063 0.000 2.362 61 K HA -0.012 3.979 4.320 -0.548 0.000 0.200 61 K C 0.334 176.906 176.600 -0.047 0.000 1.046 61 K CA 0.375 56.637 56.287 -0.042 0.000 0.952 61 K CB -0.003 32.480 32.500 -0.028 0.000 0.753 61 K HN 0.153 nan 8.250 nan 0.000 0.466 62 L N 3.220 124.389 121.223 -0.089 0.000 2.371 62 L HA 0.185 4.196 4.340 -0.548 0.000 0.272 62 L C -2.086 174.762 176.870 -0.037 0.000 1.124 62 L CA -2.251 52.545 54.840 -0.074 0.000 0.816 62 L CB 0.265 42.239 42.059 -0.142 0.000 1.129 62 L HN -0.116 nan 8.230 nan 0.000 0.448 63 P HA 0.098 nan 4.420 nan 0.000 0.271 63 P C 0.616 177.914 177.300 -0.004 0.000 1.233 63 P CA 0.433 63.534 63.100 0.001 0.000 0.764 63 P CB 1.224 32.937 31.700 0.022 0.000 0.825 64 G N 2.127 110.920 108.800 -0.012 0.000 2.253 64 G HA2 -0.164 3.467 3.960 -0.548 0.000 0.209 64 G HA3 -0.164 3.467 3.960 -0.548 0.000 0.209 64 G C -0.266 174.615 174.900 -0.033 0.000 0.997 64 G CA -0.307 44.782 45.100 -0.019 0.000 0.640 64 G HN 0.497 nan 8.290 nan 0.000 0.496 65 V N 1.842 121.735 119.914 -0.034 0.000 2.350 65 V HA 0.746 4.537 4.120 -0.548 0.000 0.276 65 V C 1.032 177.105 176.094 -0.035 0.000 1.028 65 V CA 0.264 62.542 62.300 -0.037 0.000 0.860 65 V CB 0.959 32.754 31.823 -0.048 0.000 0.990 65 V HN 0.684 nan 8.190 nan 0.000 0.453 66 G N 2.859 111.637 108.800 -0.036 0.000 2.828 66 G HA2 0.387 4.018 3.960 -0.548 0.000 0.244 66 G HA3 0.387 4.018 3.960 -0.548 0.000 0.244 66 G C 0.898 175.787 174.900 -0.017 0.000 1.365 66 G CA 0.291 45.374 45.100 -0.029 0.000 1.041 66 G HN 0.507 nan 8.290 nan 0.000 0.560 67 T N 0.607 115.153 114.554 -0.013 0.000 2.746 67 T HA -0.076 3.945 4.350 -0.548 0.000 0.267 67 T C 2.325 177.029 174.700 0.008 0.000 1.039 67 T CA 1.204 63.303 62.100 -0.002 0.000 1.142 67 T CB -0.085 68.783 68.868 -0.001 0.000 0.866 67 T HN 0.258 nan 8.240 nan 0.000 0.444 68 K N 0.841 121.244 120.400 0.004 0.000 2.062 68 K HA 0.149 4.140 4.320 -0.548 0.000 0.205 68 K C 2.267 178.896 176.600 0.048 0.000 1.051 68 K CA 0.848 57.150 56.287 0.024 0.000 0.941 68 K CB -0.475 32.035 32.500 0.017 0.000 0.719 68 K HN 0.379 nan 8.250 nan 0.000 0.440 69 I N 1.242 121.834 120.570 0.037 0.000 2.394 69 I HA -0.211 3.630 4.170 -0.548 0.000 0.251 69 I C 2.441 178.589 176.117 0.051 0.000 1.136 69 I CA 0.808 62.152 61.300 0.073 0.000 1.425 69 I CB -0.307 37.730 38.000 0.061 0.000 1.079 69 I HN 0.042 nan 8.210 nan 0.000 0.425 70 A N 0.447 123.283 122.820 0.027 0.000 1.933 70 A HA -0.218 3.773 4.320 -0.548 0.000 0.218 70 A C 2.206 179.813 177.584 0.039 0.000 1.175 70 A CA 1.573 53.624 52.037 0.023 0.000 0.628 70 A CB -0.507 18.498 19.000 0.009 0.000 0.814 70 A HN 0.416 nan 8.150 nan 0.000 0.444 71 E N -0.212 120.012 120.200 0.041 0.000 2.077 71 E HA -0.194 3.827 4.350 -0.548 0.000 0.193 71 E C 2.037 178.674 176.600 0.063 0.000 0.989 71 E CA 1.393 57.820 56.400 0.045 0.000 0.800 71 E CB -0.129 29.596 29.700 0.041 0.000 0.746 71 E HN 0.593 nan 8.360 nan 0.000 0.452 72 K N 0.374 120.820 120.400 0.076 0.000 2.097 72 K HA -0.081 3.910 4.320 -0.548 0.000 0.205 72 K C 2.106 178.778 176.600 0.121 0.000 1.050 72 K CA 0.844 57.187 56.287 0.094 0.000 0.938 72 K CB -0.032 32.527 32.500 0.097 0.000 0.718 72 K HN 0.115 nan 8.250 nan 0.000 0.442 73 I N 1.413 122.044 120.570 0.102 0.000 2.286 73 I HA -0.274 3.567 4.170 -0.548 0.000 0.248 73 I C 1.686 177.890 176.117 0.146 0.000 1.115 73 I CA 1.134 62.513 61.300 0.131 0.000 1.392 73 I CB -0.206 37.841 38.000 0.079 0.000 1.065 73 I HN 0.145 nan 8.210 nan 0.000 0.418 74 D N 0.476 120.931 120.400 0.093 0.000 2.117 74 D HA -0.227 4.084 4.640 -0.548 0.000 0.197 74 D C 2.010 178.349 176.300 0.066 0.000 0.987 74 D CA 1.222 55.263 54.000 0.068 0.000 0.829 74 D CB -0.141 40.686 40.800 0.045 0.000 0.961 74 D HN 0.437 nan 8.370 nan 0.000 0.460 75 E N -0.438 119.810 120.200 0.080 0.000 2.072 75 E HA -0.173 3.848 4.350 -0.548 0.000 0.191 75 E C 2.017 178.658 176.600 0.068 0.000 0.985 75 E CA 0.472 56.910 56.400 0.064 0.000 0.801 75 E CB -0.175 29.566 29.700 0.069 0.000 0.750 75 E HN 0.178 nan 8.360 nan 0.000 0.452 76 F N 1.120 121.074 119.950 0.008 0.000 2.186 76 F HA -0.102 4.097 4.527 -0.547 0.000 0.299 76 F C 1.838 177.643 175.800 0.009 0.000 1.090 76 F CA 1.196 59.200 58.000 0.006 0.000 1.307 76 F CB -0.040 38.965 39.000 0.008 0.000 1.019 76 F HN 0.006 nan 8.300 nan 0.000 0.489 77 L N -0.358 120.867 121.223 0.003 0.000 2.093 77 L HA -0.131 3.880 4.340 -0.548 0.000 0.208 77 L C 2.713 179.509 176.870 -0.124 0.000 1.085 77 L CA 1.067 55.867 54.840 -0.065 0.000 0.755 77 L CB -1.015 41.077 42.059 0.054 0.000 0.904 77 L HN 0.221 nan 8.230 nan 0.000 0.435 78 A N -0.460 122.311 122.820 -0.081 0.000 1.968 78 A HA -0.138 3.853 4.320 -0.548 0.000 0.217 78 A C 2.254 179.775 177.584 -0.105 0.000 1.169 78 A CA 1.971 53.967 52.037 -0.070 0.000 0.638 78 A CB -0.480 18.501 19.000 -0.032 0.000 0.812 78 A HN 0.486 nan 8.150 nan 0.000 0.446 79 T N -6.561 107.902 114.554 -0.152 0.000 2.958 79 T HA 0.428 4.449 4.350 -0.548 0.000 0.256 79 T C 1.381 175.942 174.700 -0.231 0.000 0.983 79 T CA 1.097 63.109 62.100 -0.148 0.000 0.924 79 T CB 0.386 69.202 68.868 -0.087 0.000 1.136 79 T HN 1.688 nan 8.240 nan 0.000 0.506 80 G N 1.492 110.014 108.800 -0.464 0.000 2.159 80 G HA2 -0.217 3.414 3.960 -0.548 0.000 0.256 80 G HA3 -0.217 3.414 3.960 -0.548 0.000 0.256 80 G C -0.072 174.582 174.900 -0.410 0.000 0.977 80 G CA 0.566 45.281 45.100 -0.642 0.000 0.652 80 G HN 0.770 nan 8.290 nan 0.000 0.531 81 K N -1.559 118.730 120.400 -0.185 0.000 2.430 81 K HA 0.800 4.791 4.320 -0.548 0.000 0.268 81 K C -1.579 175.117 176.600 0.161 0.000 1.043 81 K CA -1.112 55.221 56.287 0.076 0.000 0.899 81 K CB 2.020 34.533 32.500 0.022 0.000 1.472 81 K HN 0.273 nan 8.250 nan 0.000 0.451 82 L N 1.452 122.760 121.223 0.142 0.000 2.446 82 L HA 0.386 4.397 4.340 -0.548 0.000 0.268 82 L C 0.611 177.502 176.870 0.035 0.000 0.975 82 L CA -0.111 54.789 54.840 0.099 0.000 0.848 82 L CB 1.489 43.605 42.059 0.094 0.000 1.225 82 L HN 0.559 nan 8.230 nan 0.000 0.410 83 R N 2.057 122.569 120.500 0.021 0.000 2.103 83 R HA -0.207 3.804 4.340 -0.548 0.000 0.242 83 R C 1.719 178.006 176.300 -0.023 0.000 1.142 83 R CA 2.145 58.245 56.100 0.001 0.000 0.960 83 R CB -0.096 30.205 30.300 0.003 0.000 0.858 83 R HN 0.643 nan 8.270 nan 0.000 0.439 84 K N 0.959 121.341 120.400 -0.030 0.000 2.063 84 K HA -0.167 3.824 4.320 -0.548 0.000 0.208 84 K C 1.972 178.491 176.600 -0.135 0.000 1.048 84 K CA 1.391 57.633 56.287 -0.075 0.000 0.928 84 K CB -0.079 32.383 32.500 -0.064 0.000 0.713 84 K HN 0.163 nan 8.250 nan 0.000 0.442 85 L N 0.760 121.916 121.223 -0.111 0.000 2.109 85 L HA -0.122 3.889 4.340 -0.548 0.000 0.207 85 L C 2.416 179.235 176.870 -0.085 0.000 1.086 85 L CA 0.777 55.539 54.840 -0.130 0.000 0.760 85 L CB -0.282 41.726 42.059 -0.085 0.000 0.910 85 L HN 0.213 nan 8.230 nan 0.000 0.437 86 E N 0.267 120.440 120.200 -0.045 0.000 2.110 86 E HA -0.269 3.752 4.350 -0.548 0.000 0.193 86 E C 2.008 178.587 176.600 -0.036 0.000 0.988 86 E CA 1.147 57.532 56.400 -0.026 0.000 0.804 86 E CB -0.068 29.627 29.700 -0.009 0.000 0.745 86 E HN 0.411 nan 8.360 nan 0.000 0.458 87 K N 0.609 120.977 120.400 -0.053 0.000 2.103 87 K HA -0.024 3.967 4.320 -0.548 0.000 0.204 87 K C 2.235 178.796 176.600 -0.065 0.000 1.052 87 K CA 0.531 56.789 56.287 -0.049 0.000 0.945 87 K CB -0.052 32.420 32.500 -0.047 0.000 0.722 87 K HN -0.004 nan 8.250 nan 0.000 0.443 88 I N 1.017 121.507 120.570 -0.134 0.000 2.226 88 I HA -0.258 3.583 4.170 -0.548 0.000 0.245 88 I C 2.275 178.363 176.117 -0.048 0.000 1.100 88 I CA 1.231 62.431 61.300 -0.168 0.000 1.374 88 I CB -0.099 37.641 38.000 -0.433 0.000 1.057 88 I HN 0.140 nan 8.210 nan 0.000 0.413 89 R N 0.111 120.587 120.500 -0.040 0.000 2.189 89 R HA -0.132 3.879 4.340 -0.548 0.000 0.223 89 R C 1.893 178.201 176.300 0.013 0.000 1.092 89 R CA 0.777 56.878 56.100 0.002 0.000 0.989 89 R CB -0.094 30.206 30.300 -0.000 0.000 0.876 89 R HN 0.358 nan 8.270 nan 0.000 0.457 90 Q N 0.395 120.197 119.800 0.004 0.000 2.425 90 Q HA 0.007 4.018 4.340 -0.548 0.000 0.204 90 Q C -0.402 175.610 176.000 0.020 0.000 0.933 90 Q CA 0.468 56.277 55.803 0.010 0.000 0.939 90 Q CB 0.122 28.862 28.738 0.003 0.000 1.044 90 Q HN 0.220 nan 8.270 nan 0.000 0.513 91 D N 0.937 121.355 120.400 0.030 0.000 2.325 91 D HA 0.014 4.325 4.640 -0.548 0.000 0.251 91 D C 0.379 176.715 176.300 0.059 0.000 1.196 91 D CA -0.068 53.961 54.000 0.049 0.000 0.866 91 D CB 0.779 41.622 40.800 0.072 0.000 1.101 91 D HN -0.173 nan 8.370 nan 0.000 0.476 92 D N 1.919 122.347 120.400 0.047 0.000 2.104 92 D HA -0.149 4.162 4.640 -0.548 0.000 0.194 92 D C 1.728 178.065 176.300 0.062 0.000 0.994 92 D CA 1.264 55.291 54.000 0.045 0.000 0.830 92 D CB -0.172 40.647 40.800 0.031 0.000 0.959 92 D HN 0.447 nan 8.370 nan 0.000 0.452 93 T N 0.170 114.763 114.554 0.066 0.000 2.746 93 T HA -0.107 3.914 4.350 -0.548 0.000 0.267 93 T C 2.169 176.927 174.700 0.096 0.000 1.039 93 T CA 1.444 63.588 62.100 0.074 0.000 1.142 93 T CB -0.260 68.647 68.868 0.065 0.000 0.866 93 T HN 0.037 nan 8.240 nan 0.000 0.444 94 S N 1.335 117.110 115.700 0.125 0.000 2.368 94 S HA -0.081 4.060 4.470 -0.548 0.000 0.225 94 S C 2.505 177.198 174.600 0.155 0.000 1.030 94 S CA 1.056 59.361 58.200 0.174 0.000 0.999 94 S CB -0.354 63.012 63.200 0.277 0.000 0.844 94 S HN 0.437 nan 8.310 nan 0.000 0.459 95 S N 1.619 117.395 115.700 0.126 0.000 2.368 95 S HA -0.056 4.085 4.470 -0.548 0.000 0.225 95 S C 2.207 176.898 174.600 0.151 0.000 1.030 95 S CA 1.128 59.402 58.200 0.122 0.000 0.999 95 S CB -0.345 62.903 63.200 0.079 0.000 0.844 95 S HN 0.475 nan 8.310 nan 0.000 0.459 96 S N 1.498 117.275 115.700 0.130 0.000 2.355 96 S HA 0.055 4.196 4.470 -0.548 0.000 0.222 96 S C 1.810 176.525 174.600 0.192 0.000 1.031 96 S CA 0.913 59.210 58.200 0.160 0.000 0.993 96 S CB -0.351 62.915 63.200 0.111 0.000 0.859 96 S HN 0.394 nan 8.310 nan 0.000 0.453 97 I N 1.984 122.636 120.570 0.137 0.000 2.252 97 I HA -0.176 3.665 4.170 -0.548 0.000 0.245 97 I C 2.129 178.308 176.117 0.103 0.000 1.102 97 I CA 0.848 62.210 61.300 0.103 0.000 1.385 97 I CB -0.373 37.662 38.000 0.059 0.000 1.064 97 I HN 0.226 nan 8.210 nan 0.000 0.414 98 N N 0.649 119.429 118.700 0.133 0.000 2.166 98 N HA -0.214 4.197 4.740 -0.548 0.000 0.186 98 N C 1.723 177.328 175.510 0.158 0.000 1.019 98 N CA 1.323 54.453 53.050 0.134 0.000 0.856 98 N CB -0.381 38.201 38.487 0.159 0.000 0.993 98 N HN 0.303 nan 8.380 nan 0.000 0.426 99 F N 1.546 121.545 119.950 0.081 0.000 2.084 99 F HA 0.015 4.213 4.527 -0.548 0.000 0.296 99 F C 2.054 177.912 175.800 0.097 0.000 1.111 99 F CA 0.939 58.995 58.000 0.092 0.000 1.224 99 F CB -0.512 38.517 39.000 0.047 0.000 0.991 99 F HN -0.093 nan 8.300 nan 0.000 0.471 100 L N 0.291 121.419 121.223 -0.159 0.000 2.079 100 L HA -0.223 3.788 4.340 -0.548 0.000 0.210 100 L C 2.468 179.236 176.870 -0.170 0.000 1.081 100 L CA 1.853 56.540 54.840 -0.255 0.000 0.752 100 L CB -1.306 40.765 42.059 0.021 0.000 0.896 100 L HN 0.371 nan 8.230 nan 0.000 0.433 101 T N -3.329 111.183 114.554 -0.069 0.000 3.098 101 T HA -0.124 3.897 4.350 -0.548 0.000 0.266 101 T C 1.766 176.448 174.700 -0.030 0.000 1.145 101 T CA 0.498 62.577 62.100 -0.036 0.000 1.092 101 T CB -0.279 68.576 68.868 -0.021 0.000 0.908 101 T HN 0.298 nan 8.240 nan 0.000 0.526 102 R N 0.460 120.930 120.500 -0.049 0.000 2.276 102 R HA 0.208 4.219 4.340 -0.548 0.000 0.203 102 R C 0.073 176.426 176.300 0.088 0.000 1.017 102 R CA -0.014 56.098 56.100 0.019 0.000 1.010 102 R CB -0.008 30.334 30.300 0.069 0.000 0.900 102 R HN 0.313 nan 8.270 nan 0.000 0.469 103 V N 1.247 121.207 119.914 0.078 0.000 2.461 103 V HA 0.024 3.815 4.120 -0.548 0.000 0.275 103 V C 0.493 176.649 176.094 0.103 0.000 1.047 103 V CA -0.298 62.090 62.300 0.146 0.000 0.955 103 V CB 1.565 33.404 31.823 0.026 0.000 0.988 103 V HN 0.107 nan 8.190 nan 0.000 0.471 104 S N 3.931 119.747 115.700 0.193 0.000 2.525 104 S HA 0.413 4.554 4.470 -0.548 0.000 0.285 104 S C 1.255 175.872 174.600 0.028 0.000 1.283 104 S CA 0.785 59.105 58.200 0.200 0.000 1.072 104 S CB -0.014 63.427 63.200 0.401 0.000 0.867 104 S HN 1.627 nan 8.310 nan 0.000 0.492 105 G N 4.129 112.740 108.800 -0.314 0.000 2.232 105 G HA2 -0.191 3.440 3.960 -0.548 0.000 0.226 105 G HA3 -0.191 3.440 3.960 -0.548 0.000 0.226 105 G C 0.123 174.881 174.900 -0.237 0.000 0.996 105 G CA -0.007 44.682 45.100 -0.685 0.000 0.626 105 G HN 0.716 nan 8.290 nan 0.000 0.509 106 I N 2.541 123.057 120.570 -0.089 0.000 2.307 106 I HA 0.548 4.389 4.170 -0.548 0.000 0.289 106 I C 1.169 177.269 176.117 -0.028 0.000 1.021 106 I CA -0.048 61.255 61.300 0.005 0.000 1.224 106 I CB 1.084 39.126 38.000 0.070 0.000 1.376 106 I HN 0.206 nan 8.210 nan 0.000 0.470 107 G N 6.363 115.135 108.800 -0.046 0.000 2.671 107 G HA2 0.400 4.031 3.960 -0.548 0.000 0.275 107 G HA3 0.400 4.031 3.960 -0.548 0.000 0.275 107 G C -2.109 172.757 174.900 -0.057 0.000 1.368 107 G CA -1.041 44.020 45.100 -0.064 0.000 1.044 107 G HN 0.306 nan 8.290 nan 0.000 0.543 108 P HA -0.120 nan 4.420 nan 0.000 0.215 108 P C 2.226 179.482 177.300 -0.073 0.000 1.153 108 P CA 1.916 64.969 63.100 -0.079 0.000 0.853 108 P CB 0.194 31.830 31.700 -0.107 0.000 0.788 109 S N -0.938 114.711 115.700 -0.084 0.000 2.345 109 S HA -0.139 4.002 4.470 -0.548 0.000 0.220 109 S C 2.013 176.536 174.600 -0.128 0.000 1.031 109 S CA 1.414 59.557 58.200 -0.096 0.000 0.996 109 S CB -1.111 62.033 63.200 -0.095 0.000 0.882 109 S HN 0.063 nan 8.310 nan 0.000 0.445 110 A N 1.296 124.030 122.820 -0.144 0.000 1.933 110 A HA 0.207 4.198 4.320 -0.548 0.000 0.218 110 A C 2.421 179.898 177.584 -0.177 0.000 1.175 110 A CA 1.836 53.714 52.037 -0.264 0.000 0.628 110 A CB -1.287 17.600 19.000 -0.188 0.000 0.814 110 A HN 0.748 nan 8.150 nan 0.000 0.444 111 A N -0.296 122.530 122.820 0.010 0.000 1.902 111 A HA -0.177 3.814 4.320 -0.548 0.000 0.217 111 A C 2.259 179.889 177.584 0.077 0.000 1.181 111 A CA 1.750 53.859 52.037 0.120 0.000 0.623 111 A CB -0.472 18.569 19.000 0.069 0.000 0.818 111 A HN 0.540 nan 8.150 nan 0.000 0.443 112 R N -0.356 120.142 120.500 -0.002 0.000 2.092 112 R HA -0.108 3.902 4.340 -0.548 0.000 0.231 112 R C 2.243 178.528 176.300 -0.026 0.000 1.119 112 R CA 1.722 57.818 56.100 -0.007 0.000 0.970 112 R CB -0.199 30.083 30.300 -0.031 0.000 0.864 112 R HN 0.556 nan 8.270 nan 0.000 0.440 113 K N -0.525 119.811 120.400 -0.107 0.000 2.057 113 K HA -0.121 3.870 4.320 -0.548 0.000 0.206 113 K C 1.696 178.227 176.600 -0.116 0.000 1.050 113 K CA 1.321 57.512 56.287 -0.160 0.000 0.935 113 K CB -0.090 32.239 32.500 -0.285 0.000 0.715 113 K HN 0.038 nan 8.250 nan 0.000 0.439 114 F N 0.742 120.687 119.950 -0.008 0.000 2.134 114 F HA -0.175 4.022 4.527 -0.549 0.000 0.299 114 F C 2.248 178.051 175.800 0.006 0.000 1.097 114 F CA 0.788 58.786 58.000 -0.002 0.000 1.264 114 F CB -0.800 38.198 39.000 -0.002 0.000 1.001 114 F HN -0.175 nan 8.300 nan 0.000 0.479 115 V N 0.103 120.134 119.914 0.194 0.000 2.332 115 V HA -0.299 3.492 4.120 -0.548 0.000 0.248 115 V C 2.011 178.152 176.094 0.079 0.000 1.055 115 V CA 2.119 64.491 62.300 0.120 0.000 1.038 115 V CB -0.594 31.284 31.823 0.092 0.000 0.651 115 V HN 0.221 nan 8.190 nan 0.000 0.450 116 D N 0.039 120.472 120.400 0.054 0.000 2.182 116 D HA -0.157 4.154 4.640 -0.548 0.000 0.201 116 D C 2.000 178.324 176.300 0.040 0.000 0.986 116 D CA 1.190 55.209 54.000 0.031 0.000 0.847 116 D CB -0.176 40.627 40.800 0.005 0.000 0.942 116 D HN 0.589 nan 8.370 nan 0.000 0.467 117 E N -0.620 119.619 120.200 0.064 0.000 2.476 117 E HA 0.253 4.274 4.350 -0.548 0.000 0.191 117 E C 1.035 177.681 176.600 0.076 0.000 1.064 117 E CA 0.236 56.679 56.400 0.072 0.000 0.866 117 E CB 0.378 30.139 29.700 0.103 0.000 0.952 117 E HN 0.229 nan 8.360 nan 0.000 0.492 118 G N 1.803 110.646 108.800 0.071 0.000 2.143 118 G HA2 -0.288 3.343 3.960 -0.548 0.000 0.248 118 G HA3 -0.288 3.343 3.960 -0.548 0.000 0.248 118 G C 0.142 175.073 174.900 0.051 0.000 0.991 118 G CA -0.105 45.026 45.100 0.052 0.000 0.689 118 G HN 0.282 nan 8.290 nan 0.000 0.522 119 I N 0.544 121.166 120.570 0.086 0.000 2.330 119 I HA 0.382 4.223 4.170 -0.548 0.000 0.286 119 I C 0.944 177.092 176.117 0.052 0.000 1.025 119 I CA -0.227 61.094 61.300 0.034 0.000 1.197 119 I CB 1.158 39.158 38.000 0.000 0.000 1.358 119 I HN 0.326 nan 8.210 nan 0.000 0.467 120 K N 2.876 123.295 120.400 0.032 0.000 2.582 120 K HA 0.226 4.217 4.320 -0.548 0.000 0.204 120 K C -0.078 176.560 176.600 0.064 0.000 1.221 120 K CA -0.294 56.040 56.287 0.079 0.000 1.048 120 K CB 0.689 33.229 32.500 0.066 0.000 1.011 120 K HN 0.510 nan 8.250 nan 0.000 0.597 121 T N -2.492 112.060 114.554 -0.003 0.000 2.864 121 T HA 0.321 4.342 4.350 -0.548 0.000 0.289 121 T C 0.622 175.308 174.700 -0.024 0.000 1.082 121 T CA -0.954 61.060 62.100 -0.144 0.000 1.009 121 T CB 1.584 70.335 68.868 -0.195 0.000 1.234 121 T HN 0.005 nan 8.240 nan 0.000 0.526 122 L N 0.731 121.879 121.223 -0.124 0.000 2.083 122 L HA 0.092 4.103 4.340 -0.548 0.000 0.209 122 L C 2.353 179.160 176.870 -0.106 0.000 1.083 122 L CA 1.987 56.787 54.840 -0.066 0.000 0.752 122 L CB -1.056 40.921 42.059 -0.136 0.000 0.899 122 L HN 0.797 nan 8.230 nan 0.000 0.433 123 E N -0.039 120.093 120.200 -0.113 0.000 2.110 123 E HA -0.196 3.825 4.350 -0.548 0.000 0.193 123 E C 1.914 178.462 176.600 -0.086 0.000 0.988 123 E CA 1.383 57.727 56.400 -0.093 0.000 0.804 123 E CB -0.373 29.276 29.700 -0.086 0.000 0.745 123 E HN 0.522 nan 8.360 nan 0.000 0.458 124 D N 0.046 120.395 120.400 -0.085 0.000 2.097 124 D HA -0.128 4.183 4.640 -0.548 0.000 0.195 124 D C 2.029 178.261 176.300 -0.113 0.000 0.989 124 D CA 0.789 54.740 54.000 -0.081 0.000 0.827 124 D CB -0.256 40.503 40.800 -0.067 0.000 0.966 124 D HN 0.171 nan 8.370 nan 0.000 0.456 125 L N 0.348 121.486 121.223 -0.141 0.000 2.046 125 L HA -0.123 3.888 4.340 -0.548 0.000 0.208 125 L C 2.453 179.233 176.870 -0.150 0.000 1.077 125 L CA 1.085 55.808 54.840 -0.195 0.000 0.747 125 L CB -0.248 41.681 42.059 -0.217 0.000 0.896 125 L HN -0.071 nan 8.230 nan 0.000 0.432 126 R N 0.577 121.005 120.500 -0.121 0.000 2.285 126 R HA -0.119 3.892 4.340 -0.548 0.000 0.213 126 R C 1.559 177.810 176.300 -0.082 0.000 1.068 126 R CA 0.911 56.949 56.100 -0.102 0.000 1.004 126 R CB -0.037 30.207 30.300 -0.094 0.000 0.873 126 R HN 0.487 nan 8.270 nan 0.000 0.467 127 K N -1.516 118.838 120.400 -0.076 0.000 2.413 127 K HA 0.170 4.161 4.320 -0.548 0.000 0.204 127 K C 0.389 176.958 176.600 -0.052 0.000 1.041 127 K CA -0.119 56.134 56.287 -0.057 0.000 1.082 127 K CB 0.621 33.093 32.500 -0.047 0.000 0.871 127 K HN -0.094 nan 8.250 nan 0.000 0.535 128 N N 1.757 120.416 118.700 -0.070 0.000 2.497 128 N HA 0.063 4.474 4.740 -0.548 0.000 0.284 128 N C -0.405 175.067 175.510 -0.064 0.000 1.459 128 N CA 0.145 53.159 53.050 -0.059 0.000 0.899 128 N CB 1.217 39.660 38.487 -0.072 0.000 1.316 128 N HN 0.235 nan 8.380 nan 0.000 0.500 129 E N 0.498 120.662 120.200 -0.059 0.000 2.209 129 E HA -0.184 3.837 4.350 -0.548 0.000 0.196 129 E C 1.174 177.766 176.600 -0.013 0.000 0.993 129 E CA 1.213 57.582 56.400 -0.051 0.000 0.819 129 E CB 0.005 29.673 29.700 -0.053 0.000 0.745 129 E HN 0.400 nan 8.360 nan 0.000 0.477 130 D N 0.633 121.033 120.400 -0.001 0.000 2.371 130 D HA -0.137 4.174 4.640 -0.548 0.000 0.221 130 D C 0.989 177.316 176.300 0.044 0.000 0.986 130 D CA 0.687 54.700 54.000 0.022 0.000 0.899 130 D CB -0.055 40.755 40.800 0.017 0.000 0.902 130 D HN 0.101 nan 8.370 nan 0.000 0.530 131 K N -0.326 120.107 120.400 0.055 0.000 2.358 131 K HA 0.242 4.233 4.320 -0.548 0.000 0.197 131 K C 0.334 177.047 176.600 0.190 0.000 1.025 131 K CA -0.110 56.251 56.287 0.123 0.000 1.104 131 K CB 0.805 33.399 32.500 0.156 0.000 0.855 131 K HN 0.176 nan 8.250 nan 0.000 0.531 132 L N 2.150 123.439 121.223 0.109 0.000 2.344 132 L HA 0.224 4.235 4.340 -0.548 0.000 0.272 132 L C 0.176 177.113 176.870 0.111 0.000 1.035 132 L CA -1.151 53.765 54.840 0.126 0.000 0.807 132 L CB 0.950 43.022 42.059 0.022 0.000 1.237 132 L HN 0.116 nan 8.230 nan 0.000 0.442 133 N N -1.022 117.753 118.700 0.125 0.000 2.364 133 N HA -0.005 4.406 4.740 -0.548 0.000 0.264 133 N C 0.720 176.317 175.510 0.145 0.000 1.263 133 N CA -0.252 52.875 53.050 0.128 0.000 0.959 133 N CB 0.200 38.759 38.487 0.121 0.000 1.204 133 N HN 0.583 nan 8.380 nan 0.000 0.550 134 H N -1.371 117.755 119.070 0.093 0.000 2.319 134 H HA -0.183 4.043 4.556 -0.549 0.000 0.299 134 H C 1.908 177.321 175.328 0.142 0.000 1.092 134 H CA 2.459 58.563 56.048 0.093 0.000 1.302 134 H CB -0.452 29.355 29.762 0.075 0.000 1.373 134 H HN 0.813 nan 8.280 nan 0.000 0.497 135 H N -0.453 118.622 119.070 0.009 0.000 2.319 135 H HA -0.149 4.077 4.556 -0.549 0.000 0.299 135 H C 2.295 177.604 175.328 -0.033 0.000 1.092 135 H CA 1.631 57.664 56.048 -0.024 0.000 1.302 135 H CB 0.179 29.971 29.762 0.050 0.000 1.373 135 H HN 0.500 nan 8.280 nan 0.000 0.497 136 Q N -0.016 119.884 119.800 0.166 0.000 2.124 136 Q HA -0.183 3.828 4.340 -0.548 0.000 0.202 136 Q C 2.513 178.527 176.000 0.023 0.000 0.977 136 Q CA 1.418 57.267 55.803 0.078 0.000 0.850 136 Q CB -0.064 28.713 28.738 0.064 0.000 0.901 136 Q HN 0.406 nan 8.270 nan 0.000 0.429 137 R N 0.629 121.114 120.500 -0.024 0.000 2.081 137 R HA -0.119 3.892 4.340 -0.548 0.000 0.235 137 R C 2.029 178.248 176.300 -0.134 0.000 1.131 137 R CA 1.223 57.270 56.100 -0.087 0.000 0.960 137 R CB -0.086 30.162 30.300 -0.086 0.000 0.856 137 R HN 0.249 nan 8.270 nan 0.000 0.436 138 I N -0.362 120.121 120.570 -0.145 0.000 2.353 138 I HA -0.102 3.739 4.170 -0.548 0.000 0.248 138 I C 2.392 178.515 176.117 0.009 0.000 1.119 138 I CA 1.150 62.385 61.300 -0.109 0.000 1.417 138 I CB -0.502 37.461 38.000 -0.061 0.000 1.078 138 I HN 0.378 nan 8.210 nan 0.000 0.421 139 G N 1.325 110.208 108.800 0.139 0.000 2.422 139 G HA2 -0.260 3.371 3.960 -0.548 0.000 0.218 139 G HA3 -0.260 3.371 3.960 -0.548 0.000 0.218 139 G C 1.663 176.604 174.900 0.068 0.000 1.146 139 G CA 0.645 45.879 45.100 0.223 0.000 0.769 139 G HN 0.279 nan 8.290 nan 0.000 0.547 140 L N 0.634 121.847 121.223 -0.016 0.000 2.072 140 L HA 0.186 4.197 4.340 -0.548 0.000 0.205 140 L C 2.580 179.366 176.870 -0.140 0.000 1.079 140 L CA 2.335 57.141 54.840 -0.057 0.000 0.752 140 L CB -0.541 41.448 42.059 -0.116 0.000 0.906 140 L HN 0.217 nan 8.230 nan 0.000 0.436 141 K N -1.171 119.053 120.400 -0.295 0.000 2.103 141 K HA -0.218 3.773 4.320 -0.548 0.000 0.207 141 K C 0.471 176.675 176.600 -0.660 0.000 1.048 141 K CA 1.795 57.758 56.287 -0.540 0.000 0.930 141 K CB -0.181 31.833 32.500 -0.809 0.000 0.716 141 K HN 0.449 nan 8.250 nan 0.000 0.444 142 Y N -0.434 119.621 120.300 -0.408 0.000 2.751 142 Y HA 0.128 4.350 4.550 -0.547 0.000 0.289 142 Y C 0.810 176.354 175.900 -0.594 0.000 1.110 142 Y CA -1.022 56.674 58.100 -0.674 0.000 1.251 142 Y CB -0.364 37.279 38.460 -1.361 0.000 1.178 142 Y HN 0.034 nan 8.280 nan 0.000 0.540 143 F N 1.076 120.879 119.950 -0.246 0.000 2.043 143 F HA -0.203 3.996 4.527 -0.547 0.000 0.297 143 F C 2.214 177.996 175.800 -0.030 0.000 1.118 143 F CA 2.353 60.289 58.000 -0.106 0.000 1.202 143 F CB -0.547 38.416 39.000 -0.062 0.000 0.965 143 F HN 0.207 nan 8.300 nan 0.000 0.482 144 G N -0.720 108.097 108.800 0.027 0.000 2.402 144 G HA2 -0.249 3.382 3.960 -0.548 0.000 0.216 144 G HA3 -0.249 3.382 3.960 -0.548 0.000 0.216 144 G C 1.333 176.213 174.900 -0.034 0.000 1.162 144 G CA 0.957 46.041 45.100 -0.027 0.000 0.777 144 G HN 0.349 nan 8.290 nan 0.000 0.539 145 D N 0.364 120.763 120.400 -0.002 0.000 2.149 145 D HA -0.079 4.232 4.640 -0.548 0.000 0.198 145 D C 2.037 178.450 176.300 0.189 0.000 0.990 145 D CA 0.533 54.576 54.000 0.073 0.000 0.839 145 D CB -0.293 40.556 40.800 0.082 0.000 0.948 145 D HN 0.248 nan 8.370 nan 0.000 0.460 146 F N 1.042 120.978 119.950 -0.024 0.000 2.451 146 F HA 0.035 4.235 4.527 -0.546 0.000 0.299 146 F C 1.983 177.721 175.800 -0.104 0.000 1.101 146 F CA 0.404 58.367 58.000 -0.060 0.000 1.436 146 F CB -0.521 38.452 39.000 -0.044 0.000 1.074 146 F HN 0.072 nan 8.300 nan 0.000 0.553 147 E N -0.215 120.000 120.200 0.026 0.000 2.479 147 E HA 0.002 4.023 4.350 -0.548 0.000 0.193 147 E C 0.444 177.046 176.600 0.004 0.000 1.049 147 E CA 0.038 56.413 56.400 -0.040 0.000 0.870 147 E CB 0.282 29.887 29.700 -0.159 0.000 0.944 147 E HN 0.264 nan 8.360 nan 0.000 0.492 148 K N 1.585 122.010 120.400 0.040 0.000 2.174 148 K HA 0.249 4.240 4.320 -0.548 0.000 0.275 148 K C 0.254 176.880 176.600 0.044 0.000 1.015 148 K CA -0.483 55.831 56.287 0.045 0.000 0.933 148 K CB 1.090 33.627 32.500 0.062 0.000 1.025 148 K HN -0.131 nan 8.250 nan 0.000 0.463 149 R N 1.800 122.321 120.500 0.035 0.000 2.543 149 R HA 0.397 4.408 4.340 -0.548 0.000 0.268 149 R C 0.254 176.577 176.300 0.038 0.000 1.067 149 R CA -0.504 55.613 56.100 0.029 0.000 1.142 149 R CB 0.356 30.671 30.300 0.025 0.000 1.110 149 R HN 0.538 nan 8.270 nan 0.000 0.549 150 I N 2.728 123.317 120.570 0.032 0.000 2.355 150 I HA 0.258 4.099 4.170 -0.548 0.000 0.288 150 I C -2.162 173.983 176.117 0.048 0.000 0.999 150 I CA -2.496 58.827 61.300 0.038 0.000 1.163 150 I CB 1.750 39.761 38.000 0.019 0.000 1.316 150 I HN 0.113 nan 8.210 nan 0.000 0.454 151 P HA 0.112 nan 4.420 nan 0.000 0.269 151 P C 0.548 177.890 177.300 0.070 0.000 1.215 151 P CA -0.334 62.801 63.100 0.058 0.000 0.780 151 P CB 0.758 32.497 31.700 0.064 0.000 0.898 152 R N 2.187 122.733 120.500 0.077 0.000 2.127 152 R HA -0.217 3.794 4.340 -0.548 0.000 0.238 152 R C 1.899 178.270 176.300 0.117 0.000 1.134 152 R CA 1.628 57.802 56.100 0.122 0.000 0.975 152 R CB -0.226 30.125 30.300 0.085 0.000 0.865 152 R HN 0.559 nan 8.270 nan 0.000 0.447 153 E N 0.403 120.649 120.200 0.076 0.000 2.085 153 E HA -0.237 3.784 4.350 -0.548 0.000 0.194 153 E C 1.479 178.102 176.600 0.038 0.000 0.994 153 E CA 1.573 58.010 56.400 0.061 0.000 0.801 153 E CB 0.089 29.823 29.700 0.057 0.000 0.743 153 E HN 0.471 nan 8.360 nan 0.000 0.453 154 E N -0.419 119.799 120.200 0.029 0.000 2.107 154 E HA -0.148 3.873 4.350 -0.548 0.000 0.191 154 E C 2.148 178.716 176.600 -0.054 0.000 0.982 154 E CA 0.826 57.203 56.400 -0.037 0.000 0.809 154 E CB 0.012 29.691 29.700 -0.036 0.000 0.756 154 E HN 0.316 nan 8.360 nan 0.000 0.459 155 M N 0.367 119.962 119.600 -0.009 0.000 2.149 155 M HA -0.151 4.000 4.480 -0.548 0.000 0.261 155 M C 2.282 178.485 176.300 -0.161 0.000 1.064 155 M CA 1.295 56.545 55.300 -0.082 0.000 1.102 155 M CB -0.688 31.941 32.600 0.048 0.000 1.369 155 M HN 0.186 nan 8.290 nan 0.000 0.408 156 L N -0.461 120.758 121.223 -0.006 0.000 2.093 156 L HA -0.229 3.782 4.340 -0.548 0.000 0.208 156 L C 2.555 179.379 176.870 -0.077 0.000 1.085 156 L CA 1.135 55.974 54.840 -0.003 0.000 0.755 156 L CB -0.541 41.569 42.059 0.084 0.000 0.904 156 L HN 0.380 nan 8.230 nan 0.000 0.435 157 Q N -0.571 119.181 119.800 -0.080 0.000 2.079 157 Q HA -0.192 3.819 4.340 -0.548 0.000 0.200 157 Q C 2.274 178.177 176.000 -0.162 0.000 0.974 157 Q CA 1.467 57.205 55.803 -0.108 0.000 0.840 157 Q CB -0.153 28.514 28.738 -0.118 0.000 0.898 157 Q HN 0.522 nan 8.270 nan 0.000 0.430 158 M N 0.296 119.803 119.600 -0.156 0.000 2.132 158 M HA -0.208 3.943 4.480 -0.548 0.000 0.263 158 M C 2.358 178.480 176.300 -0.295 0.000 1.065 158 M CA 1.439 56.638 55.300 -0.168 0.000 1.122 158 M CB -0.222 32.385 32.600 0.012 0.000 1.365 158 M HN 0.206 nan 8.290 nan 0.000 0.411 159 Q N 0.730 120.362 119.800 -0.280 0.000 2.084 159 Q HA -0.261 3.750 4.340 -0.548 0.000 0.202 159 Q C 1.512 177.378 176.000 -0.224 0.000 0.978 159 Q CA 2.199 57.830 55.803 -0.286 0.000 0.844 159 Q CB -0.093 28.447 28.738 -0.331 0.000 0.898 159 Q HN 0.470 nan 8.270 nan 0.000 0.426 160 D N -0.182 120.105 120.400 -0.189 0.000 2.117 160 D HA -0.153 4.158 4.640 -0.548 0.000 0.197 160 D C 1.806 177.982 176.300 -0.207 0.000 0.987 160 D CA 1.488 55.395 54.000 -0.154 0.000 0.829 160 D CB -0.079 40.654 40.800 -0.111 0.000 0.961 160 D HN 0.383 nan 8.370 nan 0.000 0.460 161 I N -0.441 119.944 120.570 -0.309 0.000 2.179 161 I HA -0.228 3.613 4.170 -0.548 0.000 0.242 161 I C 2.353 178.207 176.117 -0.439 0.000 1.088 161 I CA 0.540 61.593 61.300 -0.412 0.000 1.357 161 I CB -0.196 37.411 38.000 -0.654 0.000 1.051 161 I HN 0.001 nan 8.210 nan 0.000 0.409 162 V N 0.654 120.271 119.914 -0.496 0.000 2.295 162 V HA -0.275 3.516 4.120 -0.548 0.000 0.246 162 V C 2.395 178.357 176.094 -0.221 0.000 1.049 162 V CA 1.663 63.748 62.300 -0.359 0.000 1.024 162 V CB -0.525 31.132 31.823 -0.277 0.000 0.648 162 V HN 0.277 nan 8.190 nan 0.000 0.447 163 L N 0.312 121.429 121.223 -0.178 0.000 2.046 163 L HA -0.119 3.891 4.340 -0.548 0.000 0.208 163 L C 2.265 179.076 176.870 -0.099 0.000 1.077 163 L CA 1.770 56.544 54.840 -0.111 0.000 0.747 163 L CB -1.021 40.990 42.059 -0.080 0.000 0.896 163 L HN 0.339 nan 8.230 nan 0.000 0.432 164 N N -0.644 117.986 118.700 -0.118 0.000 2.188 164 N HA -0.141 4.270 4.740 -0.548 0.000 0.184 164 N C 1.649 177.103 175.510 -0.093 0.000 1.018 164 N CA 0.887 53.882 53.050 -0.092 0.000 0.858 164 N CB 0.076 38.508 38.487 -0.092 0.000 0.989 164 N HN 0.377 nan 8.380 nan 0.000 0.426 165 E N 0.723 120.843 120.200 -0.134 0.000 2.152 165 E HA -0.029 3.992 4.350 -0.548 0.000 0.192 165 E C 2.155 178.688 176.600 -0.111 0.000 0.983 165 E CA 0.291 56.617 56.400 -0.123 0.000 0.818 165 E CB -0.234 29.370 29.700 -0.160 0.000 0.758 165 E HN 0.099 nan 8.360 nan 0.000 0.467 166 V N 1.721 121.554 119.914 -0.135 0.000 2.427 166 V HA -0.231 3.560 4.120 -0.548 0.000 0.248 166 V C 2.530 178.617 176.094 -0.012 0.000 1.051 166 V CA 1.714 63.918 62.300 -0.160 0.000 1.048 166 V CB -0.366 31.338 31.823 -0.198 0.000 0.666 166 V HN 0.212 nan 8.190 nan 0.000 0.456 167 K N 0.155 120.556 120.400 0.002 0.000 2.097 167 K HA -0.231 3.760 4.320 -0.548 0.000 0.206 167 K C 2.184 178.813 176.600 0.049 0.000 1.049 167 K CA 1.616 57.929 56.287 0.044 0.000 0.933 167 K CB -0.094 32.411 32.500 0.009 0.000 0.717 167 K HN 0.395 nan 8.250 nan 0.000 0.442 168 K N 0.036 120.445 120.400 0.015 0.000 2.147 168 K HA -0.092 3.899 4.320 -0.548 0.000 0.205 168 K C 1.918 178.545 176.600 0.044 0.000 1.049 168 K CA 1.196 57.493 56.287 0.016 0.000 0.936 168 K CB 0.095 32.588 32.500 -0.011 0.000 0.722 168 K HN -0.009 nan 8.250 nan 0.000 0.446 169 V N 0.661 120.616 119.914 0.068 0.000 2.323 169 V HA -0.121 3.670 4.120 -0.548 0.000 0.244 169 V C 0.578 176.791 176.094 0.198 0.000 1.041 169 V CA 1.170 63.544 62.300 0.123 0.000 1.025 169 V CB -0.175 31.728 31.823 0.133 0.000 0.656 169 V HN 0.358 nan 8.190 nan 0.000 0.451 170 D N -1.666 118.904 120.400 0.284 0.000 2.804 170 D HA 0.105 4.416 4.640 -0.548 0.000 0.209 170 D C 0.755 177.172 176.300 0.195 0.000 1.314 170 D CA 0.514 54.642 54.000 0.213 0.000 0.894 170 D CB 1.786 42.685 40.800 0.166 0.000 1.615 170 D HN 0.135 nan 8.370 nan 0.000 0.571 171 S N 2.338 118.090 115.700 0.086 0.000 2.500 171 S HA -0.109 4.032 4.470 -0.548 0.000 0.239 171 S C 1.073 175.678 174.600 0.009 0.000 0.989 171 S CA 0.756 58.986 58.200 0.050 0.000 0.951 171 S CB -0.034 63.176 63.200 0.017 0.000 0.759 171 S HN 0.564 nan 8.310 nan 0.000 0.523 172 E N -0.336 119.827 120.200 -0.062 0.000 2.442 172 E HA 0.096 4.117 4.350 -0.548 0.000 0.195 172 E C -0.519 175.954 176.600 -0.211 0.000 1.030 172 E CA -0.080 56.193 56.400 -0.212 0.000 0.869 172 E CB 0.030 29.485 29.700 -0.407 0.000 0.857 172 E HN 0.608 nan 8.360 nan 0.000 0.505 173 Y N 0.609 120.885 120.300 -0.040 0.000 2.457 173 Y HA 0.130 4.350 4.550 -0.550 0.000 0.341 173 Y C 0.562 176.458 175.900 -0.007 0.000 1.240 173 Y CA 0.343 58.467 58.100 0.040 0.000 1.437 173 Y CB 0.529 39.055 38.460 0.110 0.000 1.328 173 Y HN -0.132 nan 8.280 nan 0.000 0.588 174 I N 2.425 123.117 120.570 0.203 0.000 2.478 174 I HA 0.504 4.345 4.170 -0.548 0.000 0.287 174 I C -0.779 175.406 176.117 0.113 0.000 1.042 174 I CA -0.820 60.532 61.300 0.088 0.000 1.067 174 I CB 1.501 39.493 38.000 -0.013 0.000 1.233 174 I HN 0.613 nan 8.210 nan 0.000 0.431 175 A N 4.266 127.131 122.820 0.076 0.000 2.304 175 A HA 0.857 4.848 4.320 -0.548 0.000 0.323 175 A C -0.410 177.226 177.584 0.087 0.000 1.195 175 A CA -0.398 51.684 52.037 0.075 0.000 0.826 175 A CB 1.045 20.048 19.000 0.004 0.000 1.184 175 A HN 0.601 nan 8.150 nan 0.000 0.496 176 T N 2.031 116.672 114.554 0.145 0.000 2.840 176 T HA 0.422 4.443 4.350 -0.548 0.000 0.287 176 T C -0.413 174.377 174.700 0.150 0.000 0.991 176 T CA -0.340 61.863 62.100 0.172 0.000 0.964 176 T CB 1.232 70.274 68.868 0.291 0.000 0.954 176 T HN 0.437 nan 8.240 nan 0.000 0.438 177 V N 3.580 123.554 119.914 0.100 0.000 2.470 177 V HA 0.201 3.992 4.120 -0.548 0.000 0.276 177 V C 0.630 176.809 176.094 0.142 0.000 1.040 177 V CA -0.251 62.069 62.300 0.033 0.000 1.008 177 V CB -0.130 31.560 31.823 -0.221 0.000 0.990 177 V HN 1.074 nan 8.190 nan 0.000 0.477 178 C N 3.268 122.571 119.300 0.005 0.000 3.015 178 C HA 0.919 5.050 4.460 -0.548 0.000 0.161 178 C C 1.549 176.457 174.990 -0.136 0.000 2.859 178 C CA 0.374 59.362 59.018 -0.050 0.000 1.951 178 C CB 0.071 27.746 27.740 -0.109 0.000 3.072 178 C HN 1.233 nan 8.230 nan 0.000 0.388 179 G N 1.041 109.667 108.800 -0.290 0.000 2.591 179 G HA2 -0.301 3.330 3.960 -0.548 0.000 0.278 179 G HA3 -0.301 3.330 3.960 -0.548 0.000 0.278 179 G C 1.031 175.874 174.900 -0.094 0.000 1.293 179 G CA 1.241 46.199 45.100 -0.237 0.000 0.930 179 G HN 1.563 nan 8.290 nan 0.000 0.562 180 S N -0.975 114.685 115.700 -0.067 0.000 2.402 180 S HA -0.161 3.980 4.470 -0.548 0.000 0.233 180 S C 2.127 176.720 174.600 -0.012 0.000 1.030 180 S CA 2.292 60.468 58.200 -0.039 0.000 1.003 180 S CB -0.378 62.807 63.200 -0.025 0.000 0.813 180 S HN 1.344 nan 8.310 nan 0.000 0.477 181 F N 2.872 122.764 119.950 -0.096 0.000 2.095 181 F HA -0.040 4.161 4.527 -0.544 0.000 0.298 181 F C 2.677 178.440 175.800 -0.062 0.000 1.104 181 F CA 1.785 59.742 58.000 -0.072 0.000 1.232 181 F CB -0.345 38.613 39.000 -0.071 0.000 0.987 181 F HN 0.121 nan 8.300 nan 0.000 0.475 182 R N 0.310 120.800 120.500 -0.016 0.000 2.189 182 R HA -0.025 3.986 4.340 -0.548 0.000 0.218 182 R C 1.932 178.138 176.300 -0.156 0.000 1.074 182 R CA 0.864 56.915 56.100 -0.082 0.000 0.991 182 R CB -0.141 30.184 30.300 0.043 0.000 0.883 182 R HN 0.250 nan 8.270 nan 0.000 0.457 183 R N -0.588 119.823 120.500 -0.148 0.000 2.319 183 R HA 0.088 4.099 4.340 -0.548 0.000 0.204 183 R C 0.671 176.864 176.300 -0.179 0.000 0.954 183 R CA 0.618 56.624 56.100 -0.157 0.000 1.066 183 R CB 0.438 30.655 30.300 -0.139 0.000 0.991 183 R HN 0.448 nan 8.270 nan 0.000 0.486 184 G N 0.849 109.498 108.800 -0.251 0.000 2.143 184 G HA2 -0.324 3.307 3.960 -0.548 0.000 0.248 184 G HA3 -0.324 3.307 3.960 -0.548 0.000 0.248 184 G C 0.259 175.045 174.900 -0.190 0.000 0.991 184 G CA 0.087 45.031 45.100 -0.259 0.000 0.689 184 G HN 0.523 nan 8.290 nan 0.000 0.522 185 A N -0.381 122.347 122.820 -0.154 0.000 2.498 185 A HA 0.592 4.583 4.320 -0.548 0.000 0.239 185 A C 1.284 178.830 177.584 -0.063 0.000 1.068 185 A CA 1.239 53.225 52.037 -0.085 0.000 0.766 185 A CB 0.416 19.387 19.000 -0.049 0.000 1.003 185 A HN 0.526 nan 8.150 nan 0.000 0.497 186 E N 0.765 120.941 120.200 -0.039 0.000 2.274 186 E HA -0.018 4.003 4.350 -0.548 0.000 0.194 186 E C 0.518 177.126 176.600 0.012 0.000 0.996 186 E CA 1.285 57.675 56.400 -0.017 0.000 0.840 186 E CB -0.009 29.682 29.700 -0.015 0.000 0.772 186 E HN 0.745 nan 8.360 nan 0.000 0.491 187 S N -1.762 113.945 115.700 0.013 0.000 2.546 187 S HA 0.770 4.911 4.470 -0.548 0.000 0.274 187 S C -0.489 174.127 174.600 0.027 0.000 1.121 187 S CA -0.900 57.316 58.200 0.028 0.000 0.887 187 S CB 2.056 65.269 63.200 0.022 0.000 1.094 187 S HN -0.083 nan 8.310 nan 0.000 0.474 188 S N 0.365 116.086 115.700 0.035 0.000 2.599 188 S HA 0.709 4.850 4.470 -0.548 0.000 0.294 188 S C 1.107 175.709 174.600 0.003 0.000 1.094 188 S CA -0.445 57.769 58.200 0.024 0.000 0.931 188 S CB 1.604 64.834 63.200 0.050 0.000 1.093 188 S HN 1.052 nan 8.310 nan 0.000 0.488 189 G N 0.570 109.361 108.800 -0.015 0.000 2.494 189 G HA2 0.211 3.842 3.960 -0.548 0.000 0.216 189 G HA3 0.211 3.842 3.960 -0.548 0.000 0.216 189 G C 0.030 174.896 174.900 -0.056 0.000 1.140 189 G CA 0.773 45.856 45.100 -0.028 0.000 0.801 189 G HN 0.779 nan 8.290 nan 0.000 0.536 190 D N -2.222 118.138 120.400 -0.067 0.000 2.865 190 D HA 0.341 4.652 4.640 -0.548 0.000 0.343 190 D C -0.792 175.456 176.300 -0.087 0.000 1.372 190 D CA -0.853 53.088 54.000 -0.097 0.000 0.862 190 D CB 0.544 41.259 40.800 -0.142 0.000 1.425 190 D HN -0.007 nan 8.370 nan 0.000 0.501 191 M N 0.239 119.783 119.600 -0.093 0.000 2.311 191 M HA 0.451 4.602 4.480 -0.548 0.000 0.325 191 M C -1.858 174.379 176.300 -0.105 0.000 1.061 191 M CA -0.419 54.823 55.300 -0.097 0.000 0.957 191 M CB 1.633 34.195 32.600 -0.064 0.000 1.646 191 M HN 0.230 nan 8.290 nan 0.000 0.434 192 D N 4.734 125.018 120.400 -0.194 0.000 2.408 192 D HA 0.449 4.760 4.640 -0.548 0.000 0.243 192 D C -1.206 174.991 176.300 -0.172 0.000 1.075 192 D CA -0.173 53.617 54.000 -0.349 0.000 0.832 192 D CB 2.377 42.617 40.800 -0.934 0.000 1.162 192 D HN 0.366 nan 8.370 nan 0.000 0.515 193 V N 3.035 123.044 119.914 0.160 0.000 2.444 193 V HA 0.241 4.032 4.120 -0.548 0.000 0.294 193 V C -0.181 176.177 176.094 0.439 0.000 1.022 193 V CA -0.847 61.588 62.300 0.226 0.000 0.850 193 V CB 1.938 33.841 31.823 0.133 0.000 0.992 193 V HN 0.354 nan 8.190 nan 0.000 0.426 194 L N 5.619 127.094 121.223 0.420 0.000 2.292 194 L HA 0.679 4.690 4.340 -0.548 0.000 0.284 194 L C -0.705 176.327 176.870 0.271 0.000 1.065 194 L CA 0.024 55.095 54.840 0.385 0.000 0.806 194 L CB 1.335 43.640 42.059 0.410 0.000 1.175 194 L HN 0.643 nan 8.230 nan 0.000 0.431 195 L N 4.430 125.798 121.223 0.241 0.000 2.386 195 L HA 0.807 4.818 4.340 -0.548 0.000 0.271 195 L C -0.472 176.573 176.870 0.292 0.000 0.993 195 L CA 0.120 55.097 54.840 0.230 0.000 0.819 195 L CB 2.166 44.328 42.059 0.171 0.000 1.294 195 L HN 0.819 nan 8.230 nan 0.000 0.414 196 T N 0.298 115.033 114.554 0.303 0.000 2.906 196 T HA 0.611 4.632 4.350 -0.548 0.000 0.295 196 T C -1.137 173.769 174.700 0.342 0.000 1.075 196 T CA -0.639 61.638 62.100 0.296 0.000 1.005 196 T CB 1.552 70.520 68.868 0.167 0.000 1.136 196 T HN 0.749 nan 8.240 nan 0.000 0.498 197 H N 1.604 120.777 119.070 0.171 0.000 3.026 197 H HA 0.323 4.550 4.556 -0.549 0.000 0.352 197 H C -2.455 172.884 175.328 0.019 0.000 1.090 197 H CA -1.841 54.210 56.048 0.005 0.000 1.268 197 H CB 2.842 32.510 29.762 -0.157 0.000 1.816 197 H HN 0.424 nan 8.280 nan 0.000 0.518 198 P HA -0.108 nan 4.420 nan 0.000 0.221 198 P C 1.048 178.413 177.300 0.107 0.000 1.145 198 P CA 0.893 63.957 63.100 -0.059 0.000 0.795 198 P CB 0.374 31.974 31.700 -0.167 0.000 0.775 199 S N -1.346 114.562 115.700 0.345 0.000 2.481 199 S HA -0.009 4.132 4.470 -0.548 0.000 0.231 199 S C 0.534 175.293 174.600 0.265 0.000 0.996 199 S CA 0.204 58.561 58.200 0.262 0.000 0.942 199 S CB -0.543 62.786 63.200 0.215 0.000 0.768 199 S HN 0.123 nan 8.310 nan 0.000 0.520 200 F N 3.174 123.187 119.950 0.105 0.000 2.347 200 F HA 0.511 4.709 4.527 -0.548 0.000 0.366 200 F C 0.146 175.987 175.800 0.068 0.000 1.107 200 F CA -1.023 57.020 58.000 0.071 0.000 1.058 200 F CB 0.560 39.611 39.000 0.085 0.000 1.236 200 F HN -0.058 nan 8.300 nan 0.000 0.456 201 T N 0.439 114.886 114.554 -0.179 0.000 2.831 201 T HA 0.339 4.360 4.350 -0.548 0.000 0.287 201 T C 0.886 175.390 174.700 -0.326 0.000 1.070 201 T CA -0.038 61.891 62.100 -0.285 0.000 1.010 201 T CB 1.159 69.969 68.868 -0.096 0.000 1.264 201 T HN 0.440 nan 8.240 nan 0.000 0.532 202 S N -0.811 114.745 115.700 -0.239 0.000 2.474 202 S HA -0.094 4.047 4.470 -0.548 0.000 0.235 202 S C 1.465 176.008 174.600 -0.094 0.000 0.997 202 S CA 0.934 59.025 58.200 -0.181 0.000 0.949 202 S CB -0.504 62.622 63.200 -0.123 0.000 0.766 202 S HN 0.749 nan 8.310 nan 0.000 0.517 203 E N 1.853 122.016 120.200 -0.062 0.000 2.216 203 E HA 0.059 4.080 4.350 -0.548 0.000 0.192 203 E C 0.420 177.023 176.600 0.005 0.000 0.973 203 E CA 0.925 57.311 56.400 -0.023 0.000 0.851 203 E CB 0.537 30.228 29.700 -0.015 0.000 0.804 203 E HN 0.683 nan 8.360 nan 0.000 0.477 204 S N -1.493 114.223 115.700 0.027 0.000 2.595 204 S HA 0.371 4.512 4.470 -0.548 0.000 0.270 204 S C -0.976 173.719 174.600 0.159 0.000 1.145 204 S CA -0.882 57.363 58.200 0.075 0.000 0.825 204 S CB 1.610 64.840 63.200 0.050 0.000 1.107 204 S HN -0.095 nan 8.310 nan 0.000 0.461 205 T N 1.807 116.460 114.554 0.165 0.000 2.842 205 T HA 0.448 4.469 4.350 -0.548 0.000 0.308 205 T C 0.364 175.118 174.700 0.090 0.000 1.041 205 T CA -0.742 61.476 62.100 0.197 0.000 0.964 205 T CB 1.146 70.096 68.868 0.137 0.000 0.972 205 T HN 0.644 nan 8.240 nan 0.000 0.460 206 K N 1.645 122.097 120.400 0.087 0.000 2.393 206 K HA 0.167 4.158 4.320 -0.548 0.000 0.193 206 K C 0.517 177.125 176.600 0.013 0.000 1.026 206 K CA 0.463 56.778 56.287 0.046 0.000 1.064 206 K CB 0.545 33.077 32.500 0.053 0.000 0.833 206 K HN 0.525 nan 8.250 nan 0.000 0.521 207 Q N 0.778 120.572 119.800 -0.010 0.000 2.289 207 Q HA 0.286 4.297 4.340 -0.548 0.000 0.270 207 Q C -2.650 173.305 176.000 -0.075 0.000 1.038 207 Q CA -1.972 53.797 55.803 -0.057 0.000 0.812 207 Q CB 2.703 31.366 28.738 -0.125 0.000 1.300 207 Q HN -0.037 nan 8.270 nan 0.000 0.427 208 P HA 0.186 nan 4.420 nan 0.000 0.279 208 P C -0.889 176.371 177.300 -0.067 0.000 1.276 208 P CA -0.280 62.776 63.100 -0.073 0.000 0.801 208 P CB 0.825 32.489 31.700 -0.060 0.000 1.127 209 K N -0.653 119.710 120.400 -0.061 0.000 3.069 209 K HA -0.172 3.819 4.320 -0.548 0.000 0.267 209 K C 1.243 177.867 176.600 0.040 0.000 1.082 209 K CA 0.095 56.382 56.287 0.001 0.000 0.782 209 K CB -2.023 30.489 32.500 0.019 0.000 1.230 209 K HN 0.340 nan 8.250 nan 0.000 0.488 210 L N -0.278 120.935 121.223 -0.016 0.000 2.046 210 L HA -0.206 3.805 4.340 -0.548 0.000 0.208 210 L C 2.272 179.223 176.870 0.135 0.000 1.077 210 L CA 1.483 56.352 54.840 0.050 0.000 0.747 210 L CB -0.279 41.769 42.059 -0.018 0.000 0.896 210 L HN 0.343 nan 8.230 nan 0.000 0.432 211 L N -0.872 120.387 121.223 0.060 0.000 2.095 211 L HA -0.188 3.823 4.340 -0.548 0.000 0.204 211 L C 2.510 179.384 176.870 0.008 0.000 1.080 211 L CA 1.758 56.620 54.840 0.036 0.000 0.759 211 L CB -0.699 41.386 42.059 0.044 0.000 0.914 211 L HN 0.218 nan 8.230 nan 0.000 0.439 212 H N -0.505 118.541 119.070 -0.040 0.000 2.319 212 H HA -0.208 4.019 4.556 -0.549 0.000 0.297 212 H C 2.192 177.480 175.328 -0.065 0.000 1.097 212 H CA 2.424 58.442 56.048 -0.051 0.000 1.285 212 H CB 0.057 29.800 29.762 -0.031 0.000 1.368 212 H HN 0.508 nan 8.280 nan 0.000 0.495 213 Q N -0.632 119.167 119.800 -0.002 0.000 2.124 213 Q HA -0.115 3.896 4.340 -0.548 0.000 0.202 213 Q C 2.522 178.438 176.000 -0.140 0.000 0.977 213 Q CA 1.502 57.278 55.803 -0.046 0.000 0.850 213 Q CB 0.091 28.873 28.738 0.074 0.000 0.901 213 Q HN 0.365 nan 8.270 nan 0.000 0.429 214 V N -0.091 119.713 119.914 -0.184 0.000 2.379 214 V HA -0.195 3.596 4.120 -0.548 0.000 0.245 214 V C 2.183 178.103 176.094 -0.291 0.000 1.044 214 V CA 1.192 63.322 62.300 -0.283 0.000 1.036 214 V CB -0.229 31.357 31.823 -0.394 0.000 0.664 214 V HN 0.171 nan 8.190 nan 0.000 0.453 215 V N -0.081 119.622 119.914 -0.351 0.000 2.287 215 V HA -0.265 3.526 4.120 -0.548 0.000 0.248 215 V C 2.475 178.346 176.094 -0.372 0.000 1.053 215 V CA 2.069 64.083 62.300 -0.477 0.000 1.027 215 V CB -0.642 30.816 31.823 -0.607 0.000 0.646 215 V HN 0.613 nan 8.190 nan 0.000 0.447 216 E N -0.274 119.697 120.200 -0.383 0.000 2.077 216 E HA -0.316 3.705 4.350 -0.548 0.000 0.193 216 E C 2.259 178.741 176.600 -0.197 0.000 0.989 216 E CA 1.618 57.838 56.400 -0.299 0.000 0.800 216 E CB -0.141 29.359 29.700 -0.332 0.000 0.746 216 E HN 0.580 nan 8.360 nan 0.000 0.452 217 Q N 1.115 120.808 119.800 -0.178 0.000 2.084 217 Q HA -0.111 3.900 4.340 -0.548 0.000 0.202 217 Q C 2.075 178.001 176.000 -0.124 0.000 0.978 217 Q CA 1.188 56.912 55.803 -0.132 0.000 0.844 217 Q CB -0.216 28.451 28.738 -0.119 0.000 0.898 217 Q HN 0.264 nan 8.270 nan 0.000 0.426 218 L N -0.114 121.029 121.223 -0.132 0.000 2.201 218 L HA -0.167 3.844 4.340 -0.548 0.000 0.212 218 L C 2.436 179.289 176.870 -0.030 0.000 1.105 218 L CA 1.186 55.996 54.840 -0.050 0.000 0.775 218 L CB -0.304 41.744 42.059 -0.018 0.000 0.913 218 L HN 0.342 nan 8.230 nan 0.000 0.440 219 Q N -0.280 119.456 119.800 -0.107 0.000 2.137 219 Q HA -0.194 3.817 4.340 -0.548 0.000 0.198 219 Q C 2.151 178.028 176.000 -0.205 0.000 0.960 219 Q CA 0.954 56.691 55.803 -0.109 0.000 0.847 219 Q CB 0.014 28.687 28.738 -0.108 0.000 0.915 219 Q HN 0.340 nan 8.270 nan 0.000 0.448 220 K N 0.943 121.225 120.400 -0.197 0.000 2.097 220 K HA -0.120 3.871 4.320 -0.548 0.000 0.206 220 K C 1.671 178.070 176.600 -0.335 0.000 1.049 220 K CA 1.470 57.611 56.287 -0.245 0.000 0.933 220 K CB 0.136 32.552 32.500 -0.139 0.000 0.717 220 K HN 0.223 nan 8.250 nan 0.000 0.442 221 V N -2.374 117.429 119.914 -0.186 0.000 3.577 221 V HA 0.118 3.909 4.120 -0.548 0.000 0.294 221 V C -0.512 175.620 176.094 0.064 0.000 1.317 221 V CA 0.334 62.601 62.300 -0.055 0.000 1.169 221 V CB -1.244 30.577 31.823 -0.004 0.000 1.011 221 V HN 0.452 nan 8.190 nan 0.000 0.426 222 H N -2.924 116.187 119.070 0.067 0.000 2.899 222 H HA -0.240 3.987 4.556 -0.549 0.000 0.282 222 H C 0.700 176.083 175.328 0.093 0.000 1.198 222 H CA 1.133 57.222 56.048 0.070 0.000 1.140 222 H CB -2.302 27.495 29.762 0.058 0.000 1.317 222 H HN 0.602 nan 8.280 nan 0.000 0.375 223 F N 0.599 120.557 119.950 0.014 0.000 2.147 223 F HA 0.221 4.418 4.527 -0.550 0.000 0.291 223 F C 1.171 176.968 175.800 -0.004 0.000 1.093 223 F CA 0.664 58.654 58.000 -0.017 0.000 1.263 223 F CB 0.345 39.309 39.000 -0.060 0.000 1.036 223 F HN 0.091 nan 8.300 nan 0.000 0.481 224 I N 1.533 122.101 120.570 -0.004 0.000 2.416 224 I HA 0.062 3.903 4.170 -0.548 0.000 0.288 224 I C 1.193 177.326 176.117 0.027 0.000 1.051 224 I CA 0.400 61.670 61.300 -0.050 0.000 1.375 224 I CB 1.287 39.280 38.000 -0.012 0.000 1.407 224 I HN 0.253 nan 8.210 nan 0.000 0.516 225 T N 0.278 114.868 114.554 0.060 0.000 3.000 225 T HA 0.251 4.272 4.350 -0.548 0.000 0.248 225 T C 0.131 174.951 174.700 0.200 0.000 1.034 225 T CA 0.010 62.202 62.100 0.154 0.000 1.060 225 T CB 0.155 69.161 68.868 0.229 0.000 0.983 225 T HN 0.542 nan 8.240 nan 0.000 0.482 226 D N -0.196 120.333 120.400 0.216 0.000 2.599 226 D HA 0.555 4.866 4.640 -0.548 0.000 0.252 226 D C -1.461 174.994 176.300 0.258 0.000 1.232 226 D CA -0.533 53.614 54.000 0.246 0.000 0.819 226 D CB 1.998 42.964 40.800 0.276 0.000 1.401 226 D HN -0.044 nan 8.370 nan 0.000 0.429 227 T N 0.947 115.654 114.554 0.255 0.000 2.841 227 T HA 0.342 4.363 4.350 -0.548 0.000 0.285 227 T C 0.748 175.503 174.700 0.092 0.000 0.991 227 T CA -0.516 61.672 62.100 0.147 0.000 0.966 227 T CB 1.080 70.102 68.868 0.256 0.000 0.962 227 T HN 0.251 nan 8.240 nan 0.000 0.438 228 L N 1.792 122.906 121.223 -0.183 0.000 2.221 228 L HA 0.283 4.294 4.340 -0.548 0.000 0.202 228 L C 1.069 177.863 176.870 -0.127 0.000 1.074 228 L CA 0.141 54.838 54.840 -0.238 0.000 0.795 228 L CB 0.135 41.817 42.059 -0.627 0.000 0.960 228 L HN 0.719 nan 8.230 nan 0.000 0.458 229 S N -0.786 114.791 115.700 -0.205 0.000 2.552 229 S HA 0.553 4.694 4.470 -0.548 0.000 0.272 229 S C -0.995 173.537 174.600 -0.113 0.000 1.150 229 S CA -0.876 57.270 58.200 -0.089 0.000 0.849 229 S CB 2.749 65.926 63.200 -0.037 0.000 1.113 229 S HN 0.118 nan 8.310 nan 0.000 0.458 230 K N 0.710 121.122 120.400 0.020 0.000 2.561 230 K HA 0.632 4.623 4.320 -0.548 0.000 0.254 230 K C -0.419 176.244 176.600 0.104 0.000 0.942 230 K CA -0.337 56.026 56.287 0.127 0.000 0.818 230 K CB 1.475 34.134 32.500 0.265 0.000 1.306 230 K HN 1.105 nan 8.250 nan 0.000 0.435 231 G N 1.220 110.085 108.800 0.108 0.000 2.975 231 G HA2 0.202 3.833 3.960 -0.548 0.000 0.291 231 G HA3 0.202 3.833 3.960 -0.548 0.000 0.291 231 G C -0.216 174.719 174.900 0.058 0.000 1.334 231 G CA -0.420 44.720 45.100 0.067 0.000 0.843 231 G HN 0.541 nan 8.290 nan 0.000 0.548 232 E N -0.414 119.795 120.200 0.014 0.000 2.204 232 E HA -0.083 3.938 4.350 -0.548 0.000 0.194 232 E C 2.238 178.809 176.600 -0.048 0.000 0.989 232 E CA 1.916 58.295 56.400 -0.035 0.000 0.824 232 E CB 0.059 29.712 29.700 -0.078 0.000 0.756 232 E HN 0.576 nan 8.360 nan 0.000 0.477 233 T N -3.246 111.312 114.554 0.007 0.000 2.975 233 T HA 0.246 4.267 4.350 -0.548 0.000 0.261 233 T C 0.560 175.310 174.700 0.083 0.000 0.984 233 T CA -0.382 61.742 62.100 0.040 0.000 0.911 233 T CB 0.745 69.669 68.868 0.093 0.000 1.127 233 T HN -0.149 nan 8.240 nan 0.000 0.514 234 K N 0.393 120.849 120.400 0.092 0.000 2.507 234 K HA 0.585 4.576 4.320 -0.548 0.000 0.251 234 K C -2.147 174.553 176.600 0.167 0.000 0.943 234 K CA -1.051 55.302 56.287 0.111 0.000 0.794 234 K CB 1.836 34.374 32.500 0.064 0.000 1.188 234 K HN 0.151 nan 8.250 nan 0.000 0.428 235 F N 5.073 125.053 119.950 0.050 0.000 2.469 235 F HA 0.541 4.738 4.527 -0.550 0.000 0.332 235 F C -1.096 174.734 175.800 0.050 0.000 1.103 235 F CA -0.658 57.370 58.000 0.046 0.000 0.979 235 F CB 1.324 40.348 39.000 0.039 0.000 1.137 235 F HN 0.367 nan 8.300 nan 0.000 0.463 236 M N 6.180 125.274 119.600 -0.844 0.000 2.142 236 M HA 0.582 4.733 4.480 -0.548 0.000 0.299 236 M C -0.249 175.423 176.300 -1.047 0.000 0.960 236 M CA -0.455 54.458 55.300 -0.645 0.000 0.920 236 M CB 1.582 33.978 32.600 -0.341 0.000 1.541 236 M HN 0.866 nan 8.290 nan 0.000 0.429 237 G N 1.990 110.364 108.800 -0.710 0.000 2.677 237 G HA2 0.729 4.360 3.960 -0.548 0.000 0.283 237 G HA3 0.729 4.360 3.960 -0.548 0.000 0.283 237 G C -1.851 172.993 174.900 -0.092 0.000 1.221 237 G CA -0.412 44.450 45.100 -0.396 0.000 0.851 237 G HN 0.455 nan 8.290 nan 0.000 0.504 238 V N -0.198 119.750 119.914 0.058 0.000 2.876 238 V HA 0.686 4.477 4.120 -0.548 0.000 0.312 238 V C 0.103 176.169 176.094 -0.046 0.000 1.085 238 V CA -0.437 61.873 62.300 0.017 0.000 0.945 238 V CB 1.010 32.889 31.823 0.094 0.000 1.017 238 V HN 1.488 nan 8.190 nan 0.000 0.428 239 C N 2.259 121.431 119.300 -0.212 0.000 3.285 239 C HA 0.944 5.075 4.460 -0.548 0.000 0.320 239 C C -1.010 173.640 174.990 -0.567 0.000 1.411 239 C CA -0.609 58.085 59.018 -0.539 0.000 1.429 239 C CB 1.748 28.880 27.740 -1.014 0.000 1.812 239 C HN 1.018 nan 8.230 nan 0.000 0.454 240 Q N 0.706 120.061 119.800 -0.742 0.000 2.327 240 Q HA 0.493 4.504 4.340 -0.548 0.000 0.265 240 Q C -1.773 174.062 176.000 -0.276 0.000 0.993 240 Q CA -0.479 55.029 55.803 -0.491 0.000 0.885 240 Q CB 1.778 30.155 28.738 -0.602 0.000 1.379 240 Q HN 0.893 nan 8.270 nan 0.000 0.408 241 L N 4.880 126.002 121.223 -0.169 0.000 2.461 241 L HA 0.365 4.376 4.340 -0.548 0.000 0.272 241 L C -1.840 175.043 176.870 0.021 0.000 1.197 241 L CA -1.398 53.388 54.840 -0.090 0.000 0.836 241 L CB 0.335 42.046 42.059 -0.580 0.000 1.105 241 L HN 0.507 nan 8.230 nan 0.000 0.477 242 P HA 0.135 nan 4.420 nan 0.000 0.278 242 P C -1.162 176.268 177.300 0.217 0.000 1.238 242 P CA -0.454 62.720 63.100 0.124 0.000 0.794 242 P CB 1.373 33.131 31.700 0.097 0.000 0.955 243 S N 1.390 117.205 115.700 0.192 0.000 2.621 243 S HA 0.524 4.665 4.470 -0.548 0.000 0.302 243 S C -0.002 174.654 174.600 0.093 0.000 1.093 243 S CA -0.883 57.428 58.200 0.185 0.000 1.017 243 S CB 1.648 64.891 63.200 0.072 0.000 1.077 243 S HN 0.261 nan 8.310 nan 0.000 0.517 244 K N 0.687 121.128 120.400 0.069 0.000 2.155 244 K HA 0.295 4.286 4.320 -0.548 0.000 0.237 244 K C -0.200 176.410 176.600 0.018 0.000 1.040 244 K CA -0.815 55.497 56.287 0.041 0.000 0.912 244 K CB 0.159 32.682 32.500 0.038 0.000 1.137 244 K HN 0.494 nan 8.250 nan 0.000 0.498 245 N N 2.187 120.895 118.700 0.013 0.000 2.412 245 N HA -0.064 4.347 4.740 -0.548 0.000 0.258 245 N C -0.437 175.072 175.510 -0.002 0.000 1.236 245 N CA 0.858 53.911 53.050 0.006 0.000 0.882 245 N CB 0.272 38.763 38.487 0.006 0.000 1.066 245 N HN 0.543 nan 8.380 nan 0.000 0.465 246 D N -0.937 119.460 120.400 -0.005 0.000 2.946 246 D HA -0.212 4.099 4.640 -0.548 0.000 0.202 246 D C -0.064 176.223 176.300 -0.022 0.000 1.068 246 D CA 1.174 55.167 54.000 -0.011 0.000 1.011 246 D CB -0.907 39.888 40.800 -0.009 0.000 1.105 246 D HN 0.771 nan 8.370 nan 0.000 0.425 247 E N 0.901 121.085 120.200 -0.028 0.000 2.313 247 E HA 0.152 4.173 4.350 -0.548 0.000 0.276 247 E C 0.294 176.849 176.600 -0.075 0.000 1.031 247 E CA -0.586 55.779 56.400 -0.058 0.000 0.857 247 E CB 0.734 30.395 29.700 -0.064 0.000 1.040 247 E HN 0.082 nan 8.360 nan 0.000 0.408 248 K N 3.347 123.687 120.400 -0.101 0.000 2.414 248 K HA -0.014 3.977 4.320 -0.548 0.000 0.272 248 K C -0.368 176.144 176.600 -0.146 0.000 0.993 248 K CA 0.023 56.252 56.287 -0.097 0.000 0.964 248 K CB 0.560 33.002 32.500 -0.097 0.000 0.925 248 K HN 0.518 nan 8.250 nan 0.000 0.487 249 E N 2.195 122.348 120.200 -0.078 0.000 2.383 249 E HA -0.007 4.014 4.350 -0.548 0.000 0.264 249 E C -0.652 175.897 176.600 -0.086 0.000 1.050 249 E CA -0.030 56.339 56.400 -0.052 0.000 0.896 249 E CB 0.419 30.135 29.700 0.027 0.000 0.982 249 E HN 0.366 nan 8.360 nan 0.000 0.424 250 Y N 1.262 121.544 120.300 -0.030 0.000 2.314 250 Y HA 0.115 4.337 4.550 -0.548 0.000 0.334 250 Y C -1.765 174.104 175.900 -0.052 0.000 1.266 250 Y CA -1.762 56.317 58.100 -0.035 0.000 1.391 250 Y CB -0.025 38.404 38.460 -0.051 0.000 1.306 250 Y HN 0.362 nan 8.280 nan 0.000 0.558 251 P HA 0.083 nan 4.420 nan 0.000 0.272 251 P C -1.207 176.114 177.300 0.035 0.000 1.223 251 P CA -0.122 63.050 63.100 0.121 0.000 0.784 251 P CB 0.439 32.213 31.700 0.123 0.000 0.923 252 H N 1.472 120.511 119.070 -0.051 0.000 2.707 252 H HA 0.333 4.560 4.556 -0.549 0.000 0.359 252 H C 0.588 175.909 175.328 -0.012 0.000 1.113 252 H CA 0.579 56.514 56.048 -0.189 0.000 1.422 252 H CB 0.437 29.793 29.762 -0.677 0.000 1.443 252 H HN 0.148 nan 8.280 nan 0.000 0.591 253 R N 1.979 122.499 120.500 0.033 0.000 2.807 253 R HA 0.442 4.453 4.340 -0.548 0.000 0.276 253 R C -0.180 176.025 176.300 -0.159 0.000 0.979 253 R CA -1.095 54.996 56.100 -0.015 0.000 0.928 253 R CB 1.485 31.729 30.300 -0.093 0.000 1.191 253 R HN 0.548 nan 8.270 nan 0.000 0.471 254 R N 1.256 121.538 120.500 -0.363 0.000 2.390 254 R HA 0.427 4.438 4.340 -0.548 0.000 0.291 254 R C -0.042 176.135 176.300 -0.205 0.000 1.070 254 R CA -0.390 55.445 56.100 -0.441 0.000 1.014 254 R CB 0.717 30.659 30.300 -0.596 0.000 1.007 254 R HN 0.627 nan 8.270 nan 0.000 0.466 255 I N 1.935 122.433 120.570 -0.120 0.000 2.569 255 I HA 0.272 4.113 4.170 -0.548 0.000 0.290 255 I C -1.316 174.846 176.117 0.074 0.000 1.088 255 I CA -0.595 60.709 61.300 0.007 0.000 1.047 255 I CB 2.242 40.294 38.000 0.088 0.000 1.237 255 I HN 0.410 nan 8.210 nan 0.000 0.421 256 D N 8.442 128.919 120.400 0.128 0.000 2.505 256 D HA 0.552 4.863 4.640 -0.548 0.000 0.249 256 D C -0.755 175.765 176.300 0.367 0.000 1.082 256 D CA 0.009 54.149 54.000 0.233 0.000 0.839 256 D CB 2.765 43.737 40.800 0.288 0.000 1.317 256 D HN 0.364 nan 8.370 nan 0.000 0.497 257 I N 1.544 122.346 120.570 0.387 0.000 2.466 257 I HA 0.356 4.197 4.170 -0.548 0.000 0.289 257 I C -0.315 175.948 176.117 0.244 0.000 1.026 257 I CA -0.821 60.681 61.300 0.335 0.000 1.078 257 I CB 2.114 40.266 38.000 0.253 0.000 1.249 257 I HN -0.045 nan 8.210 nan 0.000 0.429 258 R N 5.540 126.138 120.500 0.163 0.000 2.451 258 R HA 0.534 4.545 4.340 -0.548 0.000 0.307 258 R C -1.757 174.600 176.300 0.095 0.000 0.965 258 R CA -0.614 55.488 56.100 0.003 0.000 0.865 258 R CB 1.348 31.414 30.300 -0.391 0.000 1.174 258 R HN 0.570 nan 8.270 nan 0.000 0.455 259 L N 6.795 128.108 121.223 0.151 0.000 2.265 259 L HA 0.551 4.562 4.340 -0.548 0.000 0.288 259 L C -0.729 176.363 176.870 0.371 0.000 1.058 259 L CA -0.151 54.840 54.840 0.253 0.000 0.809 259 L CB 0.490 42.672 42.059 0.204 0.000 1.179 259 L HN 0.737 nan 8.230 nan 0.000 0.429 260 I N 2.849 123.639 120.570 0.367 0.000 2.740 260 I HA 0.685 4.526 4.170 -0.548 0.000 0.303 260 I C -2.478 173.729 176.117 0.150 0.000 1.044 260 I CA -2.762 58.726 61.300 0.313 0.000 1.064 260 I CB 1.632 39.732 38.000 0.165 0.000 1.249 260 I HN 0.405 nan 8.210 nan 0.000 0.433 261 P HA 0.033 nan 4.420 nan 0.000 0.264 261 P C 0.151 177.346 177.300 -0.175 0.000 1.193 261 P CA 0.004 62.724 63.100 -0.632 0.000 0.763 261 P CB 0.694 32.072 31.700 -0.537 0.000 0.810 262 K N 3.643 123.965 120.400 -0.130 0.000 2.103 262 K HA -0.196 3.795 4.320 -0.548 0.000 0.207 262 K C 1.203 177.793 176.600 -0.016 0.000 1.048 262 K CA 1.814 58.089 56.287 -0.021 0.000 0.930 262 K CB -0.172 32.315 32.500 -0.021 0.000 0.716 262 K HN 0.544 nan 8.250 nan 0.000 0.444 263 D N -0.259 120.117 120.400 -0.040 0.000 2.371 263 D HA -0.148 4.163 4.640 -0.548 0.000 0.221 263 D C 0.501 176.823 176.300 0.038 0.000 0.986 263 D CA 0.733 54.733 54.000 -0.002 0.000 0.899 263 D CB 0.089 40.884 40.800 -0.008 0.000 0.902 263 D HN 0.363 nan 8.370 nan 0.000 0.530 264 Q N -0.659 119.163 119.800 0.037 0.000 2.165 264 Q HA 0.065 4.076 4.340 -0.548 0.000 0.245 264 Q C 0.455 176.501 176.000 0.076 0.000 0.841 264 Q CA -0.519 55.333 55.803 0.082 0.000 1.078 264 Q CB 0.263 29.065 28.738 0.105 0.000 1.169 264 Q HN 0.259 nan 8.270 nan 0.000 0.475 265 Y N 0.030 120.275 120.300 -0.092 0.000 2.165 265 Y HA -0.336 3.890 4.550 -0.541 0.000 0.286 265 Y C 1.123 176.969 175.900 -0.090 0.000 1.155 265 Y CA 1.859 59.876 58.100 -0.138 0.000 1.164 265 Y CB 0.019 38.308 38.460 -0.285 0.000 0.978 265 Y HN 0.152 nan 8.280 nan 0.000 0.513 266 Y N -1.057 119.234 120.300 -0.015 0.000 2.145 266 Y HA -0.250 3.969 4.550 -0.551 0.000 0.286 266 Y C 2.951 178.823 175.900 -0.047 0.000 1.145 266 Y CA 1.465 59.521 58.100 -0.075 0.000 1.148 266 Y CB -1.370 37.152 38.460 0.104 0.000 0.981 266 Y HN 0.202 nan 8.280 nan 0.000 0.507 267 C N -0.307 119.091 119.300 0.163 0.000 2.425 267 C HA -0.106 4.025 4.460 -0.548 0.000 0.277 267 C C 3.025 178.054 174.990 0.065 0.000 1.280 267 C CA 1.222 60.308 59.018 0.114 0.000 1.744 267 C CB -1.572 26.225 27.740 0.094 0.000 1.989 267 C HN 0.770 nan 8.230 nan 0.000 0.491 268 G N -0.502 108.297 108.800 -0.002 0.000 2.418 268 G HA2 -0.170 3.461 3.960 -0.548 0.000 0.217 268 G HA3 -0.170 3.461 3.960 -0.548 0.000 0.217 268 G C 1.769 176.704 174.900 0.058 0.000 1.158 268 G CA 1.089 46.198 45.100 0.015 0.000 0.771 268 G HN 0.407 nan 8.290 nan 0.000 0.545 269 V N 0.269 120.093 119.914 -0.150 0.000 2.548 269 V HA 0.006 3.797 4.120 -0.548 0.000 0.249 269 V C 2.631 178.765 176.094 0.066 0.000 1.055 269 V CA 1.571 63.807 62.300 -0.107 0.000 1.065 269 V CB 0.014 31.571 31.823 -0.443 0.000 0.681 269 V HN 0.324 nan 8.190 nan 0.000 0.462 270 L N -0.090 121.206 121.223 0.121 0.000 2.017 270 L HA -0.158 3.853 4.340 -0.548 0.000 0.208 270 L C 2.299 179.298 176.870 0.215 0.000 1.073 270 L CA 2.858 57.828 54.840 0.217 0.000 0.745 270 L CB -1.127 41.077 42.059 0.241 0.000 0.894 270 L HN 0.581 nan 8.230 nan 0.000 0.432 271 Y N -0.871 119.497 120.300 0.114 0.000 2.070 271 Y HA -0.304 3.918 4.550 -0.546 0.000 0.280 271 Y C 2.258 178.300 175.900 0.237 0.000 1.148 271 Y CA 1.982 60.153 58.100 0.118 0.000 1.125 271 Y CB -0.951 37.511 38.460 0.004 0.000 0.975 271 Y HN 0.208 nan 8.280 nan 0.000 0.492 272 F N 0.959 120.607 119.950 -0.503 0.000 2.451 272 F HA -0.080 4.115 4.527 -0.554 0.000 0.299 272 F C 2.284 177.924 175.800 -0.266 0.000 1.101 272 F CA 1.569 59.231 58.000 -0.563 0.000 1.436 272 F CB -0.939 37.945 39.000 -0.193 0.000 1.074 272 F HN 0.123 nan 8.300 nan 0.000 0.553 273 T N -0.429 114.116 114.554 -0.015 0.000 2.896 273 T HA 0.197 4.218 4.350 -0.548 0.000 0.263 273 T C 1.395 176.061 174.700 -0.057 0.000 1.050 273 T CA 0.905 62.979 62.100 -0.043 0.000 1.140 273 T CB -0.835 68.041 68.868 0.015 0.000 0.877 273 T HN 0.499 nan 8.240 nan 0.000 0.457 274 G N 1.520 110.327 108.800 0.012 0.000 2.575 274 G HA2 -0.283 3.348 3.960 -0.548 0.000 0.267 274 G HA3 -0.283 3.348 3.960 -0.548 0.000 0.267 274 G C 0.411 175.363 174.900 0.086 0.000 1.264 274 G CA 0.049 45.206 45.100 0.095 0.000 0.935 274 G HN 1.028 nan 8.290 nan 0.000 0.568 275 S N 0.401 116.155 115.700 0.091 0.000 2.617 275 S HA 0.331 4.472 4.470 -0.548 0.000 0.255 275 S C 1.627 176.333 174.600 0.177 0.000 1.318 275 S CA 1.070 59.334 58.200 0.108 0.000 0.978 275 S CB 0.853 64.103 63.200 0.084 0.000 0.961 275 S HN 1.407 nan 8.310 nan 0.000 0.582 276 D N 0.737 121.208 120.400 0.118 0.000 2.117 276 D HA -0.166 4.145 4.640 -0.548 0.000 0.197 276 D C 1.812 178.193 176.300 0.134 0.000 0.987 276 D CA 1.387 55.464 54.000 0.128 0.000 0.829 276 D CB -0.651 40.217 40.800 0.114 0.000 0.961 276 D HN 0.602 nan 8.370 nan 0.000 0.460 277 I N -0.436 120.211 120.570 0.127 0.000 2.315 277 I HA -0.144 3.697 4.170 -0.548 0.000 0.248 277 I C 2.400 178.605 176.117 0.145 0.000 1.117 277 I CA 0.704 62.070 61.300 0.110 0.000 1.404 277 I CB -0.333 37.716 38.000 0.082 0.000 1.071 277 I HN -0.115 nan 8.210 nan 0.000 0.419 278 F N 2.345 122.336 119.950 0.068 0.000 2.126 278 F HA -0.271 4.005 4.527 -0.417 0.000 0.299 278 F C 2.290 178.162 175.800 0.120 0.000 1.096 278 F CA 1.767 59.828 58.000 0.103 0.000 1.255 278 F CB -0.285 38.767 39.000 0.087 0.000 0.997 278 F HN 0.074 nan 8.300 nan 0.000 0.479 279 N N 0.866 119.609 118.700 0.072 0.000 2.120 279 N HA -0.155 4.256 4.740 -0.548 0.000 0.188 279 N C 1.721 177.178 175.510 -0.087 0.000 1.024 279 N CA 1.433 54.459 53.050 -0.041 0.000 0.852 279 N CB -0.386 38.181 38.487 0.133 0.000 1.003 279 N HN 0.395 nan 8.380 nan 0.000 0.424 280 K N 0.525 120.919 120.400 -0.011 0.000 2.057 280 K HA -0.010 3.981 4.320 -0.548 0.000 0.207 280 K C 1.506 178.082 176.600 -0.040 0.000 1.049 280 K CA 0.930 57.216 56.287 -0.001 0.000 0.931 280 K CB -0.032 32.492 32.500 0.041 0.000 0.714 280 K HN 0.137 nan 8.250 nan 0.000 0.440 281 N N 0.930 119.604 118.700 -0.045 0.000 2.120 281 N HA -0.159 4.252 4.740 -0.548 0.000 0.188 281 N C 1.690 177.142 175.510 -0.096 0.000 1.024 281 N CA 1.207 54.252 53.050 -0.008 0.000 0.852 281 N CB -0.131 38.398 38.487 0.071 0.000 1.003 281 N HN 0.179 nan 8.380 nan 0.000 0.424 282 M N 0.556 119.963 119.600 -0.322 0.000 2.132 282 M HA -0.060 4.091 4.480 -0.548 0.000 0.263 282 M C 1.860 177.886 176.300 -0.456 0.000 1.065 282 M CA 1.371 56.289 55.300 -0.637 0.000 1.122 282 M CB 0.137 32.229 32.600 -0.847 0.000 1.365 282 M HN -0.009 nan 8.290 nan 0.000 0.411 283 R N -0.179 120.158 120.500 -0.271 0.000 2.115 283 R HA -0.028 3.983 4.340 -0.548 0.000 0.230 283 R C 2.227 178.449 176.300 -0.130 0.000 1.111 283 R CA 1.248 57.245 56.100 -0.173 0.000 0.976 283 R CB -0.417 29.827 30.300 -0.094 0.000 0.870 283 R HN 0.470 nan 8.270 nan 0.000 0.445 284 A N 0.185 122.946 122.820 -0.099 0.000 1.898 284 A HA -0.204 3.787 4.320 -0.548 0.000 0.216 284 A C 1.865 179.410 177.584 -0.065 0.000 1.181 284 A CA 1.571 53.575 52.037 -0.055 0.000 0.620 284 A CB -0.594 18.398 19.000 -0.012 0.000 0.819 284 A HN 0.363 nan 8.150 nan 0.000 0.442 285 H N 0.083 119.023 119.070 -0.217 0.000 2.387 285 H HA 0.056 4.289 4.556 -0.539 0.000 0.299 285 H C 2.138 177.312 175.328 -0.256 0.000 1.090 285 H CA 1.693 57.584 56.048 -0.262 0.000 1.332 285 H CB -0.217 29.223 29.762 -0.536 0.000 1.386 285 H HN 0.385 nan 8.280 nan 0.000 0.516 286 A N 0.591 123.244 122.820 -0.279 0.000 1.908 286 A HA -0.133 3.858 4.320 -0.548 0.000 0.218 286 A C 2.522 180.058 177.584 -0.080 0.000 1.181 286 A CA 1.607 53.531 52.037 -0.187 0.000 0.627 286 A CB -0.918 17.992 19.000 -0.150 0.000 0.818 286 A HN 0.482 nan 8.150 nan 0.000 0.445 287 L N -0.748 120.417 121.223 -0.098 0.000 2.046 287 L HA -0.225 3.786 4.340 -0.548 0.000 0.208 287 L C 2.593 179.402 176.870 -0.101 0.000 1.077 287 L CA 1.790 56.583 54.840 -0.078 0.000 0.747 287 L CB -0.653 41.367 42.059 -0.066 0.000 0.896 287 L HN 0.479 nan 8.230 nan 0.000 0.432 288 E N -0.177 119.942 120.200 -0.135 0.000 2.153 288 E HA -0.185 3.836 4.350 -0.548 0.000 0.194 288 E C 1.823 178.332 176.600 -0.152 0.000 0.988 288 E CA 0.718 57.035 56.400 -0.137 0.000 0.811 288 E CB 0.068 29.683 29.700 -0.142 0.000 0.746 288 E HN 0.264 nan 8.360 nan 0.000 0.466 289 K N -0.471 119.820 120.400 -0.182 0.000 2.459 289 K HA 0.040 4.031 4.320 -0.548 0.000 0.193 289 K C 0.962 177.554 176.600 -0.015 0.000 1.030 289 K CA 0.736 56.991 56.287 -0.053 0.000 1.026 289 K CB 0.859 33.357 32.500 -0.003 0.000 0.809 289 K HN 0.278 nan 8.250 nan 0.000 0.504 290 G N 1.112 109.833 108.800 -0.132 0.000 2.140 290 G HA2 -0.215 3.416 3.960 -0.548 0.000 0.211 290 G HA3 -0.215 3.416 3.960 -0.548 0.000 0.211 290 G C -0.285 174.225 174.900 -0.650 0.000 1.013 290 G CA -0.404 44.474 45.100 -0.370 0.000 0.705 290 G HN 0.173 nan 8.290 nan 0.000 0.508 291 F N -0.993 118.877 119.950 -0.132 0.000 2.629 291 F HA 0.812 5.018 4.527 -0.536 0.000 0.316 291 F C 0.222 175.945 175.800 -0.129 0.000 1.081 291 F CA -0.522 57.396 58.000 -0.137 0.000 0.954 291 F CB 2.339 41.246 39.000 -0.155 0.000 1.337 291 F HN 0.079 nan 8.300 nan 0.000 0.474 292 T N 2.548 117.155 114.554 0.090 0.000 2.881 292 T HA 0.745 4.766 4.350 -0.548 0.000 0.290 292 T C -1.191 173.515 174.700 0.009 0.000 1.000 292 T CA -0.350 61.761 62.100 0.017 0.000 0.978 292 T CB 0.535 69.398 68.868 -0.008 0.000 0.997 292 T HN 0.462 nan 8.240 nan 0.000 0.443 293 I N 5.627 126.184 120.570 -0.021 0.000 2.406 293 I HA 0.472 4.313 4.170 -0.548 0.000 0.290 293 I C -0.144 175.957 176.117 -0.026 0.000 0.999 293 I CA -0.908 60.373 61.300 -0.030 0.000 1.124 293 I CB 1.796 39.753 38.000 -0.072 0.000 1.289 293 I HN 0.738 nan 8.210 nan 0.000 0.441 294 N N 4.430 123.118 118.700 -0.020 0.000 3.091 294 N HA 0.212 4.623 4.740 -0.548 0.000 0.329 294 N C 0.335 175.762 175.510 -0.137 0.000 1.430 294 N CA -0.835 52.172 53.050 -0.072 0.000 0.755 294 N CB 0.280 38.745 38.487 -0.036 0.000 1.626 294 N HN 0.502 nan 8.380 nan 0.000 0.614 295 E N -0.976 118.987 120.200 -0.395 0.000 2.516 295 E HA -0.122 3.899 4.350 -0.548 0.000 0.199 295 E C 0.023 176.370 176.600 -0.422 0.000 1.069 295 E CA 1.040 57.160 56.400 -0.467 0.000 0.876 295 E CB -0.406 28.770 29.700 -0.872 0.000 0.843 295 E HN 0.682 nan 8.360 nan 0.000 0.530 296 Y N 1.335 121.610 120.300 -0.042 0.000 2.539 296 Y HA 0.159 4.383 4.550 -0.543 0.000 0.284 296 Y C 1.443 177.344 175.900 0.000 0.000 1.134 296 Y CA 0.749 58.834 58.100 -0.025 0.000 1.251 296 Y CB 0.447 38.883 38.460 -0.039 0.000 1.260 296 Y HN 0.122 nan 8.280 nan 0.000 0.528 297 T N -2.125 112.525 114.554 0.160 0.000 2.762 297 T HA 0.544 4.565 4.350 -0.548 0.000 0.301 297 T C -1.398 173.330 174.700 0.047 0.000 1.299 297 T CA -0.750 61.409 62.100 0.097 0.000 1.005 297 T CB 1.716 70.633 68.868 0.081 0.000 1.377 297 T HN 0.061 nan 8.240 nan 0.000 0.504 298 I N 0.436 121.014 120.570 0.012 0.000 2.466 298 I HA 0.712 4.553 4.170 -0.548 0.000 0.289 298 I C -0.983 175.107 176.117 -0.046 0.000 1.026 298 I CA -0.938 60.341 61.300 -0.035 0.000 1.078 298 I CB 1.305 39.239 38.000 -0.111 0.000 1.249 298 I HN 0.705 nan 8.210 nan 0.000 0.429 299 R N 7.454 127.960 120.500 0.009 0.000 2.795 299 R HA 0.588 4.599 4.340 -0.548 0.000 0.275 299 R C -2.747 173.571 176.300 0.030 0.000 0.981 299 R CA -1.798 54.304 56.100 0.004 0.000 0.917 299 R CB 1.897 32.190 30.300 -0.011 0.000 1.202 299 R HN 0.378 nan 8.270 nan 0.000 0.469 300 P HA 0.170 nan 4.420 nan 0.000 0.277 300 P C -1.135 176.039 177.300 -0.209 0.000 1.240 300 P CA -0.391 62.541 63.100 -0.281 0.000 0.798 300 P CB 1.015 32.529 31.700 -0.310 0.000 0.979 301 L N 1.548 122.611 121.223 -0.265 0.000 2.617 301 L HA 0.550 4.561 4.340 -0.548 0.000 0.259 301 L C -0.056 176.705 176.870 -0.182 0.000 0.995 301 L CA -0.086 54.653 54.840 -0.168 0.000 0.899 301 L CB 0.933 42.925 42.059 -0.110 0.000 1.181 301 L HN 0.536 nan 8.230 nan 0.000 0.437 302 G N 1.525 110.230 108.800 -0.159 0.000 2.531 302 G HA2 0.315 3.946 3.960 -0.548 0.000 0.253 302 G HA3 0.315 3.946 3.960 -0.548 0.000 0.253 302 G C 0.642 175.484 174.900 -0.097 0.000 1.439 302 G CA 0.091 45.108 45.100 -0.138 0.000 1.056 302 G HN 0.404 nan 8.290 nan 0.000 0.555 303 V N 0.454 120.320 119.914 -0.081 0.000 2.594 303 V HA -0.160 3.631 4.120 -0.548 0.000 0.253 303 V C 3.215 179.278 176.094 -0.052 0.000 1.069 303 V CA 3.131 65.394 62.300 -0.061 0.000 1.082 303 V CB -0.847 30.945 31.823 -0.052 0.000 0.680 303 V HN 0.944 nan 8.190 nan 0.000 0.469 304 T N -2.460 112.062 114.554 -0.054 0.000 2.881 304 T HA 0.039 4.060 4.350 -0.548 0.000 0.270 304 T C 1.719 176.394 174.700 -0.043 0.000 1.068 304 T CA 1.462 63.535 62.100 -0.045 0.000 1.131 304 T CB -0.284 68.557 68.868 -0.044 0.000 0.871 304 T HN 1.422 nan 8.240 nan 0.000 0.479 305 G N 0.079 108.848 108.800 -0.051 0.000 2.175 305 G HA2 -0.184 3.447 3.960 -0.548 0.000 0.244 305 G HA3 -0.184 3.447 3.960 -0.548 0.000 0.244 305 G C 0.019 174.893 174.900 -0.044 0.000 0.982 305 G CA -0.076 44.996 45.100 -0.047 0.000 0.641 305 G HN 0.803 nan 8.290 nan 0.000 0.527 306 V N 1.417 121.303 119.914 -0.047 0.000 2.370 306 V HA 0.775 4.566 4.120 -0.548 0.000 0.283 306 V C 0.940 177.003 176.094 -0.051 0.000 1.023 306 V CA -0.454 61.820 62.300 -0.043 0.000 0.857 306 V CB 1.271 33.072 31.823 -0.037 0.000 0.985 306 V HN 1.096 nan 8.190 nan 0.000 0.443 307 A N 4.071 126.863 122.820 -0.046 0.000 2.466 307 A HA 0.642 4.633 4.320 -0.548 0.000 0.238 307 A C 0.900 178.455 177.584 -0.049 0.000 1.074 307 A CA 0.644 52.651 52.037 -0.050 0.000 0.774 307 A CB 0.220 19.199 19.000 -0.034 0.000 1.015 307 A HN 1.067 nan 8.150 nan 0.000 0.498 308 G N -0.023 108.743 108.800 -0.057 0.000 2.641 308 G HA2 0.521 4.152 3.960 -0.548 0.000 0.239 308 G HA3 0.521 4.152 3.960 -0.548 0.000 0.239 308 G C -0.416 174.463 174.900 -0.036 0.000 1.402 308 G CA -0.485 44.584 45.100 -0.050 0.000 1.046 308 G HN 0.677 nan 8.290 nan 0.000 0.565 309 E N 0.616 120.798 120.200 -0.031 0.000 2.343 309 E HA 0.279 4.300 4.350 -0.548 0.000 0.269 309 E C -2.203 174.386 176.600 -0.018 0.000 1.047 309 E CA -1.601 54.787 56.400 -0.020 0.000 0.874 309 E CB 1.071 30.763 29.700 -0.013 0.000 1.033 309 E HN 0.040 nan 8.360 nan 0.000 0.409 310 P HA 0.025 nan 4.420 nan 0.000 0.264 310 P C -0.430 176.868 177.300 -0.003 0.000 1.193 310 P CA 0.349 63.447 63.100 -0.003 0.000 0.763 310 P CB 0.374 32.082 31.700 0.012 0.000 0.810 311 L N 5.864 127.065 121.223 -0.036 0.000 2.399 311 L HA 0.409 4.420 4.340 -0.548 0.000 0.266 311 L C -1.645 175.277 176.870 0.086 0.000 1.114 311 L CA -2.115 52.708 54.840 -0.029 0.000 0.804 311 L CB 0.215 42.089 42.059 -0.309 0.000 1.146 311 L HN 0.277 nan 8.230 nan 0.000 0.451 312 P HA 0.080 nan 4.420 nan 0.000 0.267 312 P C -1.007 176.442 177.300 0.249 0.000 1.209 312 P CA -0.019 63.189 63.100 0.180 0.000 0.763 312 P CB 1.022 32.813 31.700 0.151 0.000 0.816 313 V N 3.885 123.923 119.914 0.207 0.000 2.443 313 V HA 0.200 3.991 4.120 -0.548 0.000 0.293 313 V C 0.590 176.793 176.094 0.182 0.000 1.021 313 V CA -0.035 62.392 62.300 0.211 0.000 0.848 313 V CB 1.765 33.737 31.823 0.248 0.000 0.998 313 V HN 0.566 nan 8.190 nan 0.000 0.424 314 D N 2.451 122.868 120.400 0.029 0.000 2.503 314 D HA 0.233 4.544 4.640 -0.548 0.000 0.218 314 D C 0.243 176.243 176.300 -0.500 0.000 1.183 314 D CA 0.490 54.472 54.000 -0.029 0.000 0.827 314 D CB 1.274 42.080 40.800 0.009 0.000 1.034 314 D HN 0.710 nan 8.370 nan 0.000 0.510 315 S N -1.532 113.666 115.700 -0.837 0.000 2.611 315 S HA 0.169 4.310 4.470 -0.548 0.000 0.270 315 S C 0.518 174.771 174.600 -0.578 0.000 1.131 315 S CA -0.751 56.764 58.200 -1.143 0.000 0.826 315 S CB 1.645 64.527 63.200 -0.530 0.000 1.095 315 S HN -0.129 nan 8.310 nan 0.000 0.461 316 E N 0.816 120.855 120.200 -0.269 0.000 2.110 316 E HA -0.157 3.864 4.350 -0.548 0.000 0.193 316 E C 1.706 178.488 176.600 0.303 0.000 0.988 316 E CA 1.195 57.717 56.400 0.202 0.000 0.804 316 E CB -0.139 29.817 29.700 0.428 0.000 0.745 316 E HN 0.646 nan 8.360 nan 0.000 0.458 317 K N 0.958 121.312 120.400 -0.078 0.000 2.103 317 K HA -0.207 3.784 4.320 -0.548 0.000 0.207 317 K C 1.419 178.057 176.600 0.063 0.000 1.048 317 K CA 1.631 57.844 56.287 -0.123 0.000 0.930 317 K CB 0.100 32.260 32.500 -0.567 0.000 0.716 317 K HN -0.015 nan 8.250 nan 0.000 0.444 318 D N 0.781 121.149 120.400 -0.053 0.000 2.149 318 D HA -0.168 4.143 4.640 -0.548 0.000 0.198 318 D C 1.819 178.108 176.300 -0.018 0.000 0.990 318 D CA 1.180 55.110 54.000 -0.117 0.000 0.839 318 D CB -0.105 40.620 40.800 -0.126 0.000 0.948 318 D HN 0.336 nan 8.370 nan 0.000 0.460 319 I N -0.190 120.489 120.570 0.182 0.000 2.202 319 I HA -0.245 3.596 4.170 -0.548 0.000 0.242 319 I C 2.057 178.256 176.117 0.137 0.000 1.091 319 I CA 0.735 62.158 61.300 0.205 0.000 1.368 319 I CB -0.290 37.795 38.000 0.141 0.000 1.058 319 I HN -0.117 nan 8.210 nan 0.000 0.410 320 F N 1.203 121.242 119.950 0.149 0.000 2.171 320 F HA -0.234 3.947 4.527 -0.576 0.000 0.300 320 F C 2.287 178.157 175.800 0.116 0.000 1.090 320 F CA 1.505 59.633 58.000 0.214 0.000 1.293 320 F CB -0.629 38.595 39.000 0.374 0.000 1.013 320 F HN 0.094 nan 8.300 nan 0.000 0.486 321 D N -0.882 119.638 120.400 0.201 0.000 2.117 321 D HA -0.207 4.104 4.640 -0.548 0.000 0.197 321 D C 2.182 178.445 176.300 -0.062 0.000 0.987 321 D CA 1.407 55.421 54.000 0.024 0.000 0.829 321 D CB -0.628 40.097 40.800 -0.125 0.000 0.961 321 D HN 0.233 nan 8.370 nan 0.000 0.460 322 Y N 0.989 121.203 120.300 -0.142 0.000 2.193 322 Y HA -0.130 4.088 4.550 -0.553 0.000 0.285 322 Y C 2.245 177.828 175.900 -0.529 0.000 1.166 322 Y CA 0.800 58.650 58.100 -0.418 0.000 1.181 322 Y CB -0.578 37.454 38.460 -0.713 0.000 0.976 322 Y HN 0.120 nan 8.280 nan 0.000 0.520 323 I N -1.983 118.464 120.570 -0.205 0.000 3.861 323 I HA 0.142 3.983 4.170 -0.548 0.000 0.329 323 I C 0.036 176.209 176.117 0.094 0.000 1.321 323 I CA 0.130 61.334 61.300 -0.161 0.000 1.126 323 I CB -0.480 37.348 38.000 -0.286 0.000 1.018 323 I HN 0.114 nan 8.210 nan 0.000 0.407 324 Q N 0.194 120.090 119.800 0.161 0.000 2.468 324 Q HA -0.187 3.824 4.340 -0.548 0.000 0.289 324 Q C -1.210 175.057 176.000 0.446 0.000 1.299 324 Q CA 0.562 56.522 55.803 0.262 0.000 0.838 324 Q CB -1.411 27.466 28.738 0.231 0.000 1.195 324 Q HN 0.681 nan 8.270 nan 0.000 0.456 325 W N 1.310 122.726 121.300 0.193 0.000 2.632 325 W HA 0.454 4.764 4.660 -0.585 0.000 0.328 325 W C 0.378 177.036 176.519 0.231 0.000 1.044 325 W CA -1.398 56.061 57.345 0.189 0.000 1.225 325 W CB 1.108 30.709 29.460 0.236 0.000 1.396 325 W HN -0.024 nan 8.180 nan 0.000 0.499 326 K N 2.574 123.134 120.400 0.267 0.000 2.355 326 K HA 0.004 3.995 4.320 -0.548 0.000 0.270 326 K C -0.344 176.326 176.600 0.117 0.000 1.003 326 K CA -0.350 56.022 56.287 0.142 0.000 0.957 326 K CB 0.448 32.958 32.500 0.017 0.000 0.939 326 K HN 0.419 nan 8.250 nan 0.000 0.482 327 Y N 3.313 123.519 120.300 -0.157 0.000 2.610 327 Y HA 0.005 4.501 4.550 -0.090 0.000 0.332 327 Y C -0.360 175.242 175.900 -0.496 0.000 1.201 327 Y CA 0.489 58.255 58.100 -0.557 0.000 1.465 327 Y CB 0.559 38.758 38.460 -0.436 0.000 1.283 327 Y HN 0.468 nan 8.280 nan 0.000 0.563 328 R N 4.830 124.447 120.500 -1.473 0.000 2.439 328 R HA 0.241 4.252 4.340 -0.548 0.000 0.310 328 R C -0.568 175.048 176.300 -1.139 0.000 0.955 328 R CA -1.057 54.511 56.100 -0.888 0.000 0.853 328 R CB 1.442 31.514 30.300 -0.379 0.000 1.171 328 R HN 0.613 nan 8.270 nan 0.000 0.449 329 E N 2.986 122.772 120.200 -0.688 0.000 2.404 329 E HA 0.009 4.030 4.350 -0.548 0.000 0.261 329 E C -1.612 174.772 176.600 -0.359 0.000 1.074 329 E CA -1.878 54.261 56.400 -0.435 0.000 0.917 329 E CB 0.551 30.131 29.700 -0.200 0.000 0.965 329 E HN 0.288 nan 8.360 nan 0.000 0.433 330 P HA -0.228 nan 4.420 nan 0.000 0.216 330 P C 1.125 178.287 177.300 -0.229 0.000 1.150 330 P CA 2.183 65.154 63.100 -0.214 0.000 0.843 330 P CB 0.120 31.753 31.700 -0.112 0.000 0.787 331 K N -1.101 119.185 120.400 -0.190 0.000 2.360 331 K HA -0.104 3.887 4.320 -0.548 0.000 0.201 331 K C 0.625 177.115 176.600 -0.184 0.000 1.046 331 K CA 1.466 57.651 56.287 -0.171 0.000 0.945 331 K CB -0.507 31.908 32.500 -0.141 0.000 0.750 331 K HN 0.085 nan 8.250 nan 0.000 0.464 332 D N 1.034 121.296 120.400 -0.230 0.000 2.388 332 D HA 0.079 4.390 4.640 -0.548 0.000 0.221 332 D C 0.393 176.519 176.300 -0.289 0.000 1.133 332 D CA 0.099 53.964 54.000 -0.225 0.000 0.831 332 D CB 0.514 41.180 40.800 -0.222 0.000 0.962 332 D HN 0.280 nan 8.370 nan 0.000 0.502 333 R N -0.250 120.024 120.500 -0.377 0.000 2.509 333 R HA 0.189 4.200 4.340 -0.548 0.000 0.300 333 R C 0.373 176.508 176.300 -0.275 0.000 0.985 333 R CA -0.093 55.648 56.100 -0.599 0.000 1.092 333 R CB 0.623 30.291 30.300 -1.054 0.000 1.237 333 R HN -0.180 nan 8.270 nan 0.000 0.546 334 S N 2.039 117.645 115.700 -0.156 0.000 4.183 334 S HA 0.081 4.222 4.470 -0.548 0.000 0.195 334 S C 0.060 174.653 174.600 -0.011 0.000 1.421 334 S CA 0.105 58.262 58.200 -0.072 0.000 0.920 334 S CB -0.178 62.977 63.200 -0.075 0.000 1.525 334 S HN 0.231 nan 8.310 nan 0.000 0.447 335 E N 0.000 120.231 120.200 0.052 0.000 2.725 335 E HA 0.000 4.021 4.350 -0.548 0.000 0.291 335 E CA 0.000 56.451 56.400 0.085 0.000 0.976 335 E CB 0.000 29.804 29.700 0.174 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440