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 3jpr_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 0.000 174.715 174.700 0.026 0.000 1.109 10 T CA 0.000 62.111 62.100 0.018 0.000 1.349 10 T CB 0.000 68.877 68.868 0.015 0.000 0.612 11 L N 2.034 123.270 121.223 0.022 0.000 2.131 11 L HA 0.403 4.550 4.340 -0.321 0.000 0.210 11 L C 0.748 177.651 176.870 0.056 0.000 1.092 11 L CA 1.714 56.571 54.840 0.029 0.000 0.759 11 L CB -0.413 41.652 42.059 0.011 0.000 0.903 11 L HN 0.393 nan 8.230 nan 0.000 0.435 12 N N -1.118 117.619 118.700 0.062 0.000 2.517 12 N HA 0.186 4.734 4.740 -0.321 0.000 0.285 12 N C 1.281 176.816 175.510 0.042 0.000 1.528 12 N CA 0.685 53.780 53.050 0.076 0.000 0.892 12 N CB 0.642 39.188 38.487 0.099 0.000 1.356 12 N HN 0.314 nan 8.380 nan 0.000 0.495 13 G N 0.761 109.585 108.800 0.040 0.000 2.469 13 G HA2 -0.261 3.506 3.960 -0.321 0.000 0.219 13 G HA3 -0.261 3.506 3.960 -0.321 0.000 0.219 13 G C 1.493 176.390 174.900 -0.005 0.000 1.150 13 G CA 1.296 46.408 45.100 0.020 0.000 0.763 13 G HN 0.380 nan 8.290 nan 0.000 0.561 14 G N 1.115 109.946 108.800 0.051 0.000 2.491 14 G HA2 -0.233 3.534 3.960 -0.321 0.000 0.218 14 G HA3 -0.233 3.534 3.960 -0.321 0.000 0.218 14 G C 1.778 176.384 174.900 -0.490 0.000 1.180 14 G CA 0.977 46.105 45.100 0.048 0.000 0.774 14 G HN 0.454 nan 8.290 nan 0.000 0.562 15 I N 1.471 121.797 120.570 -0.406 0.000 2.252 15 I HA -0.170 3.807 4.170 -0.321 0.000 0.245 15 I C 3.229 179.175 176.117 -0.285 0.000 1.102 15 I CA 1.753 62.764 61.300 -0.481 0.000 1.385 15 I CB -0.661 37.241 38.000 -0.163 0.000 1.064 15 I HN 0.352 nan 8.210 nan 0.000 0.414 16 T N -2.068 112.399 114.554 -0.144 0.000 2.788 16 T HA -0.170 3.987 4.350 -0.321 0.000 0.268 16 T C 1.533 176.177 174.700 -0.093 0.000 1.044 16 T CA 1.343 63.394 62.100 -0.082 0.000 1.139 16 T CB -0.420 68.431 68.868 -0.029 0.000 0.867 16 T HN 0.200 nan 8.240 nan 0.000 0.454 17 D N 0.991 121.323 120.400 -0.113 0.000 2.097 17 D HA -0.061 4.386 4.640 -0.321 0.000 0.195 17 D C 2.025 178.251 176.300 -0.123 0.000 0.989 17 D CA 1.209 55.159 54.000 -0.084 0.000 0.827 17 D CB -0.482 40.284 40.800 -0.056 0.000 0.966 17 D HN 0.422 nan 8.370 nan 0.000 0.456 18 M N 0.364 119.822 119.600 -0.236 0.000 2.082 18 M HA -0.221 4.066 4.480 -0.321 0.000 0.258 18 M C 2.107 178.292 176.300 -0.191 0.000 1.071 18 M CA 1.551 56.706 55.300 -0.242 0.000 1.103 18 M CB -0.226 32.125 32.600 -0.414 0.000 1.307 18 M HN -0.024 nan 8.290 nan 0.000 0.409 19 L N -0.452 120.672 121.223 -0.166 0.000 2.081 19 L HA -0.234 3.914 4.340 -0.321 0.000 0.212 19 L C 2.336 179.153 176.870 -0.089 0.000 1.080 19 L CA 1.833 56.608 54.840 -0.109 0.000 0.754 19 L CB -1.172 40.896 42.059 0.015 0.000 0.893 19 L HN 0.411 nan 8.230 nan 0.000 0.433 20 T N -1.347 113.180 114.554 -0.045 0.000 2.867 20 T HA -0.192 3.966 4.350 -0.321 0.000 0.268 20 T C 1.793 176.500 174.700 0.012 0.000 1.057 20 T CA 1.144 63.249 62.100 0.009 0.000 1.136 20 T CB -0.039 68.841 68.868 0.020 0.000 0.874 20 T HN 0.364 nan 8.240 nan 0.000 0.466 21 E N 0.531 120.709 120.200 -0.037 0.000 2.072 21 E HA -0.014 4.144 4.350 -0.321 0.000 0.190 21 E C 2.057 178.635 176.600 -0.037 0.000 0.982 21 E CA 0.587 56.977 56.400 -0.017 0.000 0.803 21 E CB -0.099 29.577 29.700 -0.040 0.000 0.755 21 E HN 0.411 nan 8.360 nan 0.000 0.453 22 L N 0.274 121.377 121.223 -0.201 0.000 2.093 22 L HA -0.148 3.999 4.340 -0.321 0.000 0.208 22 L C 2.569 179.321 176.870 -0.197 0.000 1.085 22 L CA 0.973 55.580 54.840 -0.387 0.000 0.755 22 L CB -0.385 41.060 42.059 -1.024 0.000 0.904 22 L HN 0.195 nan 8.230 nan 0.000 0.435 23 A N 0.337 123.118 122.820 -0.065 0.000 1.858 23 A HA -0.218 3.909 4.320 -0.321 0.000 0.216 23 A C 2.040 179.841 177.584 0.361 0.000 1.190 23 A CA 1.918 54.128 52.037 0.288 0.000 0.617 23 A CB -0.613 18.547 19.000 0.268 0.000 0.827 23 A HN 0.416 nan 8.150 nan 0.000 0.443 24 N N -0.927 117.919 118.700 0.243 0.000 2.205 24 N HA -0.159 4.388 4.740 -0.321 0.000 0.186 24 N C 1.411 177.003 175.510 0.138 0.000 1.015 24 N CA 1.575 54.728 53.050 0.171 0.000 0.862 24 N CB -0.641 37.926 38.487 0.133 0.000 0.986 24 N HN 0.616 nan 8.380 nan 0.000 0.429 25 F N 2.372 122.340 119.950 0.030 0.000 2.084 25 F HA -0.114 4.220 4.527 -0.322 0.000 0.296 25 F C 2.138 177.962 175.800 0.041 0.000 1.111 25 F CA 1.261 59.272 58.000 0.019 0.000 1.224 25 F CB 0.009 39.004 39.000 -0.008 0.000 0.991 25 F HN -0.116 nan 8.300 nan 0.000 0.471 26 E N 0.835 121.095 120.200 0.100 0.000 2.118 26 E HA -0.261 3.897 4.350 -0.321 0.000 0.195 26 E C 2.085 178.633 176.600 -0.086 0.000 0.992 26 E CA 1.408 57.818 56.400 0.016 0.000 0.804 26 E CB -0.503 29.384 29.700 0.311 0.000 0.741 26 E HN 0.524 nan 8.360 nan 0.000 0.458 27 K N 0.449 120.809 120.400 -0.065 0.000 2.021 27 K HA -0.075 4.053 4.320 -0.321 0.000 0.205 27 K C 1.781 178.242 176.600 -0.231 0.000 1.047 27 K CA 1.034 57.178 56.287 -0.237 0.000 0.943 27 K CB 0.119 32.269 32.500 -0.583 0.000 0.725 27 K HN -0.033 nan 8.250 nan 0.000 0.439 28 N N 0.384 118.968 118.700 -0.193 0.000 2.109 28 N HA -0.110 4.438 4.740 -0.321 0.000 0.188 28 N C 1.928 177.327 175.510 -0.186 0.000 1.034 28 N CA 1.340 54.295 53.050 -0.157 0.000 0.846 28 N CB -0.243 38.194 38.487 -0.083 0.000 1.010 28 N HN 0.034 nan 8.380 nan 0.000 0.425 29 V N 0.636 120.371 119.914 -0.299 0.000 2.374 29 V HA 0.000 3.928 4.120 -0.321 0.000 0.241 29 V C 2.101 177.970 176.094 -0.375 0.000 1.034 29 V CA 1.253 63.342 62.300 -0.352 0.000 1.037 29 V CB -0.579 30.936 31.823 -0.513 0.000 0.682 29 V HN 0.196 nan 8.190 nan 0.000 0.463 30 S N -1.095 114.283 115.700 -0.537 0.000 2.453 30 S HA -0.097 4.180 4.470 -0.321 0.000 0.231 30 S C 0.832 175.325 174.600 -0.178 0.000 1.005 30 S CA 0.306 58.312 58.200 -0.324 0.000 0.949 30 S CB -0.259 62.759 63.200 -0.303 0.000 0.774 30 S HN 0.684 nan 8.310 nan 0.000 0.510 31 Q N -0.655 119.035 119.800 -0.182 0.000 2.451 31 Q HA -0.212 3.936 4.340 -0.321 0.000 0.305 31 Q C -0.235 175.707 176.000 -0.098 0.000 1.345 31 Q CA 0.462 56.184 55.803 -0.135 0.000 0.854 31 Q CB -1.811 26.859 28.738 -0.113 0.000 1.162 31 Q HN 0.534 nan 8.270 nan 0.000 0.440 32 A N 0.516 123.291 122.820 -0.075 0.000 2.786 32 A HA 0.415 4.543 4.320 -0.321 0.000 0.346 32 A C 0.723 178.311 177.584 0.006 0.000 1.265 32 A CA -0.338 51.687 52.037 -0.019 0.000 0.858 32 A CB 0.193 19.214 19.000 0.036 0.000 1.118 32 A HN 0.401 nan 8.150 nan 0.000 0.482 33 I N 1.317 121.833 120.570 -0.090 0.000 2.151 33 I HA -0.282 3.695 4.170 -0.321 0.000 0.243 33 I C 2.032 178.154 176.117 0.008 0.000 1.080 33 I CA 2.085 63.340 61.300 -0.074 0.000 1.339 33 I CB -0.157 37.697 38.000 -0.243 0.000 1.039 33 I HN 0.714 nan 8.210 nan 0.000 0.409 34 H N 0.614 119.752 119.070 0.112 0.000 2.428 34 H HA -0.038 4.325 4.556 -0.322 0.000 0.296 34 H C 2.182 177.542 175.328 0.054 0.000 1.062 34 H CA 1.204 57.294 56.048 0.070 0.000 1.350 34 H CB -0.310 29.471 29.762 0.031 0.000 1.403 34 H HN 0.432 nan 8.280 nan 0.000 0.533 35 K N 0.316 120.821 120.400 0.176 0.000 2.097 35 K HA -0.144 3.984 4.320 -0.321 0.000 0.205 35 K C 2.118 178.847 176.600 0.215 0.000 1.050 35 K CA 0.868 57.227 56.287 0.120 0.000 0.938 35 K CB -0.171 32.438 32.500 0.182 0.000 0.718 35 K HN 0.217 nan 8.250 nan 0.000 0.442 36 Y N 2.719 123.103 120.300 0.140 0.000 2.097 36 Y HA -0.238 4.120 4.550 -0.319 0.000 0.282 36 Y C 1.731 177.717 175.900 0.143 0.000 1.152 36 Y CA 1.584 59.783 58.100 0.165 0.000 1.136 36 Y CB -0.516 37.989 38.460 0.077 0.000 0.975 36 Y HN 0.049 nan 8.280 nan 0.000 0.498 37 N N 0.713 119.320 118.700 -0.154 0.000 2.223 37 N HA -0.147 4.401 4.740 -0.321 0.000 0.185 37 N C 1.983 177.415 175.510 -0.131 0.000 1.016 37 N CA 1.263 54.157 53.050 -0.259 0.000 0.863 37 N CB -0.566 37.884 38.487 -0.062 0.000 0.983 37 N HN 0.571 nan 8.380 nan 0.000 0.429 38 A N 0.606 123.376 122.820 -0.083 0.000 1.877 38 A HA -0.161 3.966 4.320 -0.321 0.000 0.216 38 A C 1.870 179.361 177.584 -0.156 0.000 1.186 38 A CA 1.127 53.075 52.037 -0.147 0.000 0.620 38 A CB -0.867 17.989 19.000 -0.239 0.000 0.822 38 A HN 0.234 nan 8.150 nan 0.000 0.443 39 Y N 0.148 120.431 120.300 -0.028 0.000 2.200 39 Y HA -0.160 4.197 4.550 -0.322 0.000 0.290 39 Y C 2.645 178.505 175.900 -0.066 0.000 1.137 39 Y CA 1.693 59.778 58.100 -0.025 0.000 1.163 39 Y CB -0.427 38.047 38.460 0.023 0.000 0.988 39 Y HN 0.287 nan 8.280 nan 0.000 0.518 40 R N 0.145 120.650 120.500 0.008 0.000 2.081 40 R HA -0.165 3.983 4.340 -0.321 0.000 0.235 40 R C 2.230 178.508 176.300 -0.038 0.000 1.131 40 R CA 1.651 57.712 56.100 -0.065 0.000 0.960 40 R CB -0.360 29.799 30.300 -0.236 0.000 0.856 40 R HN 0.238 nan 8.270 nan 0.000 0.436 41 K N 1.014 121.383 120.400 -0.052 0.000 2.057 41 K HA -0.118 4.010 4.320 -0.321 0.000 0.207 41 K C 2.171 178.764 176.600 -0.011 0.000 1.049 41 K CA 1.405 57.675 56.287 -0.029 0.000 0.931 41 K CB -0.132 32.347 32.500 -0.035 0.000 0.714 41 K HN 0.194 nan 8.250 nan 0.000 0.440 42 A N 1.078 123.894 122.820 -0.007 0.000 1.902 42 A HA -0.126 4.002 4.320 -0.321 0.000 0.217 42 A C 2.337 179.929 177.584 0.012 0.000 1.181 42 A CA 1.947 53.986 52.037 0.002 0.000 0.623 42 A CB -0.859 18.154 19.000 0.022 0.000 0.818 42 A HN 0.500 nan 8.150 nan 0.000 0.443 43 A N -0.841 121.995 122.820 0.026 0.000 1.902 43 A HA -0.114 4.014 4.320 -0.321 0.000 0.217 43 A C 2.500 180.092 177.584 0.014 0.000 1.181 43 A CA 2.250 54.298 52.037 0.018 0.000 0.623 43 A CB -1.000 18.012 19.000 0.020 0.000 0.818 43 A HN 0.589 nan 8.150 nan 0.000 0.443 44 S N -0.625 115.083 115.700 0.013 0.000 2.348 44 S HA -0.135 4.143 4.470 -0.321 0.000 0.221 44 S C 1.926 176.539 174.600 0.023 0.000 1.033 44 S CA 1.692 59.904 58.200 0.019 0.000 1.010 44 S CB -0.554 62.659 63.200 0.021 0.000 0.891 44 S HN 0.302 nan 8.310 nan 0.000 0.442 45 V N 1.920 121.843 119.914 0.014 0.000 2.392 45 V HA -0.159 3.768 4.120 -0.321 0.000 0.249 45 V C 2.251 178.360 176.094 0.025 0.000 1.059 45 V CA 1.978 64.284 62.300 0.011 0.000 1.051 45 V CB -0.610 31.205 31.823 -0.013 0.000 0.658 45 V HN 0.524 nan 8.190 nan 0.000 0.455 46 I N 0.146 120.728 120.570 0.020 0.000 2.500 46 I HA -0.118 3.860 4.170 -0.321 0.000 0.252 46 I C 2.564 178.739 176.117 0.096 0.000 1.142 46 I CA 1.113 62.443 61.300 0.050 0.000 1.451 46 I CB -0.480 37.533 38.000 0.021 0.000 1.093 46 I HN 0.268 nan 8.210 nan 0.000 0.430 47 A N 0.553 123.407 122.820 0.057 0.000 2.070 47 A HA -0.233 3.895 4.320 -0.321 0.000 0.220 47 A C 2.333 179.948 177.584 0.051 0.000 1.159 47 A CA 1.576 53.641 52.037 0.047 0.000 0.656 47 A CB -0.397 18.619 19.000 0.026 0.000 0.800 47 A HN 0.360 nan 8.150 nan 0.000 0.453 48 K N -2.010 118.428 120.400 0.064 0.000 2.314 48 K HA -0.021 4.106 4.320 -0.321 0.000 0.198 48 K C -0.068 176.588 176.600 0.093 0.000 1.045 48 K CA -0.282 56.037 56.287 0.053 0.000 0.988 48 K CB -0.088 32.437 32.500 0.041 0.000 0.783 48 K HN 0.337 nan 8.250 nan 0.000 0.484 49 Y N 3.609 123.898 120.300 -0.018 0.000 2.677 49 Y HA 0.032 4.387 4.550 -0.324 0.000 0.335 49 Y C -1.965 173.905 175.900 -0.050 0.000 1.162 49 Y CA -2.463 55.628 58.100 -0.014 0.000 1.483 49 Y CB 0.929 39.407 38.460 0.029 0.000 1.209 49 Y HN 0.102 nan 8.280 nan 0.000 0.528 50 P HA 0.009 nan 4.420 nan 0.000 0.258 50 P C -0.848 176.003 177.300 -0.749 0.000 1.403 50 P CA 0.874 63.669 63.100 -0.509 0.000 0.826 50 P CB 0.063 31.472 31.700 -0.485 0.000 1.414 51 H N -0.423 118.256 119.070 -0.652 0.000 2.895 51 H HA 0.289 4.654 4.556 -0.319 0.000 0.373 51 H C -0.236 174.990 175.328 -0.170 0.000 1.174 51 H CA -0.866 54.900 56.048 -0.469 0.000 1.144 51 H CB 2.323 31.682 29.762 -0.671 0.000 1.793 51 H HN -0.077 nan 8.280 nan 0.000 0.551 52 K N 3.204 123.659 120.400 0.092 0.000 2.292 52 K HA 0.214 4.341 4.320 -0.321 0.000 0.290 52 K C -0.073 176.627 176.600 0.167 0.000 1.083 52 K CA -0.376 55.979 56.287 0.114 0.000 0.918 52 K CB -0.058 32.488 32.500 0.077 0.000 1.089 52 K HN 0.450 nan 8.250 nan 0.000 0.473 53 I N 5.556 126.265 120.570 0.232 0.000 2.821 53 I HA -0.159 3.819 4.170 -0.321 0.000 0.294 53 I C 1.010 177.212 176.117 0.142 0.000 1.210 53 I CA 0.651 62.089 61.300 0.229 0.000 1.430 53 I CB 0.504 38.620 38.000 0.195 0.000 1.356 53 I HN 0.704 nan 8.210 nan 0.000 0.563 54 K N 3.797 124.265 120.400 0.114 0.000 2.334 54 K HA 0.093 4.221 4.320 -0.321 0.000 0.195 54 K C 0.351 176.989 176.600 0.063 0.000 1.045 54 K CA 0.308 56.639 56.287 0.074 0.000 1.004 54 K CB 0.302 32.832 32.500 0.049 0.000 0.837 54 K HN 0.780 nan 8.250 nan 0.000 0.510 55 S N -2.129 113.609 115.700 0.063 0.000 2.615 55 S HA 0.377 4.655 4.470 -0.321 0.000 0.269 55 S C 0.813 175.439 174.600 0.043 0.000 1.161 55 S CA -0.579 57.651 58.200 0.049 0.000 0.817 55 S CB 1.223 64.443 63.200 0.033 0.000 1.131 55 S HN 0.051 nan 8.310 nan 0.000 0.467 56 G N 0.396 109.219 108.800 0.039 0.000 2.443 56 G HA2 0.184 3.952 3.960 -0.321 0.000 0.219 56 G HA3 0.184 3.952 3.960 -0.321 0.000 0.219 56 G C 1.396 176.301 174.900 0.008 0.000 1.131 56 G CA 0.858 45.974 45.100 0.028 0.000 0.775 56 G HN 1.255 nan 8.290 nan 0.000 0.547 57 A N 0.844 123.670 122.820 0.009 0.000 1.902 57 A HA -0.045 4.082 4.320 -0.321 0.000 0.217 57 A C 2.129 179.706 177.584 -0.012 0.000 1.181 57 A CA 1.938 53.975 52.037 0.000 0.000 0.623 57 A CB -0.443 18.561 19.000 0.006 0.000 0.818 57 A HN 0.451 nan 8.150 nan 0.000 0.443 58 E N -0.166 120.031 120.200 -0.004 0.000 2.153 58 E HA -0.110 4.047 4.350 -0.321 0.000 0.194 58 E C 2.067 178.611 176.600 -0.092 0.000 0.988 58 E CA 0.942 57.334 56.400 -0.015 0.000 0.811 58 E CB -0.206 29.517 29.700 0.039 0.000 0.746 58 E HN 0.541 nan 8.360 nan 0.000 0.466 59 A N 1.450 124.223 122.820 -0.079 0.000 1.897 59 A HA -0.143 3.984 4.320 -0.321 0.000 0.215 59 A C 2.090 179.604 177.584 -0.118 0.000 1.181 59 A CA 1.374 53.333 52.037 -0.131 0.000 0.620 59 A CB -0.390 18.575 19.000 -0.057 0.000 0.821 59 A HN 0.158 nan 8.150 nan 0.000 0.443 60 K N 0.045 120.405 120.400 -0.066 0.000 2.442 60 K HA -0.122 4.006 4.320 -0.321 0.000 0.199 60 K C 1.615 178.180 176.600 -0.059 0.000 1.044 60 K CA 1.238 57.495 56.287 -0.051 0.000 0.941 60 K CB -0.107 32.377 32.500 -0.027 0.000 0.759 60 K HN 0.462 nan 8.250 nan 0.000 0.472 61 K N 0.176 120.529 120.400 -0.078 0.000 2.228 61 K HA 0.028 4.156 4.320 -0.321 0.000 0.202 61 K C 0.439 176.991 176.600 -0.081 0.000 1.051 61 K CA 0.297 56.544 56.287 -0.066 0.000 0.960 61 K CB 0.054 32.519 32.500 -0.058 0.000 0.743 61 K HN 0.128 nan 8.250 nan 0.000 0.458 62 L N 3.335 124.477 121.223 -0.134 0.000 2.439 62 L HA 0.123 4.271 4.340 -0.321 0.000 0.269 62 L C -2.043 174.785 176.870 -0.071 0.000 1.179 62 L CA -1.976 52.789 54.840 -0.124 0.000 0.828 62 L CB 0.044 41.984 42.059 -0.197 0.000 1.106 62 L HN -0.043 nan 8.230 nan 0.000 0.467 63 P HA 0.128 nan 4.420 nan 0.000 0.276 63 P C 0.541 177.824 177.300 -0.030 0.000 1.235 63 P CA 0.322 63.406 63.100 -0.027 0.000 0.772 63 P CB 1.476 33.171 31.700 -0.008 0.000 0.871 64 G N 1.950 110.731 108.800 -0.032 0.000 2.278 64 G HA2 -0.168 3.599 3.960 -0.321 0.000 0.210 64 G HA3 -0.168 3.599 3.960 -0.321 0.000 0.210 64 G C -0.275 174.597 174.900 -0.047 0.000 1.000 64 G CA -0.259 44.819 45.100 -0.038 0.000 0.635 64 G HN 0.509 nan 8.290 nan 0.000 0.495 65 V N 2.079 121.965 119.914 -0.047 0.000 2.350 65 V HA 0.721 4.648 4.120 -0.321 0.000 0.276 65 V C 1.113 177.183 176.094 -0.039 0.000 1.028 65 V CA 0.291 62.565 62.300 -0.043 0.000 0.860 65 V CB 0.888 32.681 31.823 -0.051 0.000 0.990 65 V HN 0.679 nan 8.190 nan 0.000 0.453 66 G N 3.072 111.850 108.800 -0.038 0.000 2.736 66 G HA2 0.352 4.119 3.960 -0.321 0.000 0.229 66 G HA3 0.352 4.119 3.960 -0.321 0.000 0.229 66 G C 0.905 175.795 174.900 -0.016 0.000 1.380 66 G CA 0.367 45.448 45.100 -0.031 0.000 1.040 66 G HN 0.515 nan 8.290 nan 0.000 0.568 67 T N 0.449 114.997 114.554 -0.011 0.000 2.857 67 T HA -0.012 4.146 4.350 -0.321 0.000 0.266 67 T C 2.334 177.041 174.700 0.012 0.000 1.048 67 T CA 0.859 62.960 62.100 0.001 0.000 1.139 67 T CB -0.035 68.834 68.868 0.002 0.000 0.874 67 T HN 0.174 nan 8.240 nan 0.000 0.455 68 K N 1.200 121.608 120.400 0.012 0.000 2.025 68 K HA 0.157 4.285 4.320 -0.321 0.000 0.207 68 K C 2.217 178.853 176.600 0.060 0.000 1.049 68 K CA 0.918 57.226 56.287 0.035 0.000 0.933 68 K CB -0.563 31.956 32.500 0.031 0.000 0.714 68 K HN 0.370 nan 8.250 nan 0.000 0.438 69 I N 1.058 121.658 120.570 0.050 0.000 2.493 69 I HA -0.213 3.765 4.170 -0.321 0.000 0.254 69 I C 2.340 178.492 176.117 0.057 0.000 1.160 69 I CA 0.711 62.060 61.300 0.083 0.000 1.445 69 I CB -0.288 37.750 38.000 0.064 0.000 1.086 69 I HN 0.037 nan 8.210 nan 0.000 0.433 70 A N 0.631 123.471 122.820 0.033 0.000 1.902 70 A HA -0.208 3.920 4.320 -0.321 0.000 0.217 70 A C 2.222 179.831 177.584 0.042 0.000 1.181 70 A CA 1.506 53.560 52.037 0.028 0.000 0.623 70 A CB -0.478 18.530 19.000 0.013 0.000 0.818 70 A HN 0.402 nan 8.150 nan 0.000 0.443 71 E N -0.109 120.117 120.200 0.044 0.000 2.077 71 E HA -0.196 3.961 4.350 -0.321 0.000 0.193 71 E C 2.072 178.710 176.600 0.064 0.000 0.989 71 E CA 1.333 57.762 56.400 0.048 0.000 0.800 71 E CB -0.178 29.548 29.700 0.043 0.000 0.746 71 E HN 0.582 nan 8.360 nan 0.000 0.452 72 K N 0.582 121.027 120.400 0.075 0.000 2.057 72 K HA -0.123 4.004 4.320 -0.321 0.000 0.207 72 K C 2.184 178.853 176.600 0.116 0.000 1.049 72 K CA 1.053 57.394 56.287 0.090 0.000 0.931 72 K CB -0.148 32.407 32.500 0.092 0.000 0.714 72 K HN 0.140 nan 8.250 nan 0.000 0.440 73 I N 1.440 122.069 120.570 0.099 0.000 2.286 73 I HA -0.274 3.703 4.170 -0.321 0.000 0.248 73 I C 1.712 177.917 176.117 0.147 0.000 1.115 73 I CA 1.133 62.507 61.300 0.124 0.000 1.392 73 I CB -0.291 37.756 38.000 0.078 0.000 1.065 73 I HN 0.183 nan 8.210 nan 0.000 0.418 74 D N 0.478 120.937 120.400 0.099 0.000 2.117 74 D HA -0.198 4.250 4.640 -0.321 0.000 0.198 74 D C 2.001 178.347 176.300 0.077 0.000 0.982 74 D CA 1.096 55.142 54.000 0.077 0.000 0.828 74 D CB -0.098 40.733 40.800 0.050 0.000 0.967 74 D HN 0.417 nan 8.370 nan 0.000 0.464 75 E N -0.211 120.042 120.200 0.087 0.000 2.051 75 E HA -0.182 3.975 4.350 -0.321 0.000 0.192 75 E C 2.039 178.688 176.600 0.082 0.000 0.991 75 E CA 0.550 56.993 56.400 0.071 0.000 0.799 75 E CB -0.156 29.588 29.700 0.074 0.000 0.748 75 E HN 0.134 nan 8.360 nan 0.000 0.449 76 F N 1.261 121.217 119.950 0.009 0.000 2.126 76 F HA -0.184 4.152 4.527 -0.319 0.000 0.299 76 F C 1.946 177.753 175.800 0.011 0.000 1.096 76 F CA 1.359 59.364 58.000 0.008 0.000 1.255 76 F CB -0.161 38.846 39.000 0.012 0.000 0.997 76 F HN 0.015 nan 8.300 nan 0.000 0.479 77 L N -0.539 120.726 121.223 0.070 0.000 2.083 77 L HA -0.194 3.954 4.340 -0.321 0.000 0.209 77 L C 2.689 179.504 176.870 -0.091 0.000 1.083 77 L CA 1.085 55.919 54.840 -0.010 0.000 0.752 77 L CB -1.069 41.037 42.059 0.078 0.000 0.899 77 L HN 0.264 nan 8.230 nan 0.000 0.433 78 A N 0.090 122.872 122.820 -0.062 0.000 1.843 78 A HA -0.167 3.960 4.320 -0.321 0.000 0.213 78 A C 2.411 179.933 177.584 -0.103 0.000 1.202 78 A CA 2.016 54.016 52.037 -0.062 0.000 0.607 78 A CB -0.929 18.055 19.000 -0.027 0.000 0.847 78 A HN 0.450 nan 8.150 nan 0.000 0.445 79 T N -4.508 109.975 114.554 -0.120 0.000 3.014 79 T HA 0.378 4.535 4.350 -0.321 0.000 0.263 79 T C 1.469 176.038 174.700 -0.218 0.000 1.078 79 T CA 1.327 63.350 62.100 -0.128 0.000 1.135 79 T CB 0.036 68.856 68.868 -0.080 0.000 0.895 79 T HN 1.813 nan 8.240 nan 0.000 0.480 80 G N 1.896 110.444 108.800 -0.419 0.000 2.157 80 G HA2 -0.175 3.592 3.960 -0.321 0.000 0.239 80 G HA3 -0.175 3.592 3.960 -0.321 0.000 0.239 80 G C -0.087 174.457 174.900 -0.593 0.000 0.982 80 G CA 0.338 45.036 45.100 -0.671 0.000 0.650 80 G HN 1.013 nan 8.290 nan 0.000 0.527 81 K N -1.943 118.280 120.400 -0.295 0.000 2.614 81 K HA 0.818 4.946 4.320 -0.321 0.000 0.293 81 K C -1.922 174.771 176.600 0.156 0.000 1.045 81 K CA -1.317 55.010 56.287 0.066 0.000 0.880 81 K CB 1.184 33.699 32.500 0.025 0.000 1.552 81 K HN 0.500 nan 8.250 nan 0.000 0.404 82 L N 1.661 122.975 121.223 0.153 0.000 2.376 82 L HA 0.483 4.630 4.340 -0.321 0.000 0.275 82 L C 0.880 177.767 176.870 0.028 0.000 0.987 82 L CA -0.328 54.568 54.840 0.092 0.000 0.828 82 L CB 1.756 43.861 42.059 0.077 0.000 1.249 82 L HN 0.759 nan 8.230 nan 0.000 0.409 83 R N 2.041 122.549 120.500 0.013 0.000 2.073 83 R HA -0.158 3.990 4.340 -0.321 0.000 0.234 83 R C 1.701 177.983 176.300 -0.032 0.000 1.134 83 R CA 1.839 57.935 56.100 -0.006 0.000 0.952 83 R CB -0.096 30.202 30.300 -0.003 0.000 0.850 83 R HN 0.597 nan 8.270 nan 0.000 0.433 84 K N 1.013 121.388 120.400 -0.043 0.000 2.074 84 K HA -0.176 3.951 4.320 -0.321 0.000 0.209 84 K C 1.924 178.433 176.600 -0.153 0.000 1.048 84 K CA 1.390 57.621 56.287 -0.093 0.000 0.926 84 K CB -0.063 32.381 32.500 -0.094 0.000 0.713 84 K HN 0.167 nan 8.250 nan 0.000 0.444 85 L N 0.565 121.714 121.223 -0.123 0.000 2.131 85 L HA -0.099 4.049 4.340 -0.321 0.000 0.206 85 L C 2.454 179.275 176.870 -0.081 0.000 1.087 85 L CA 0.690 55.451 54.840 -0.133 0.000 0.767 85 L CB -0.317 41.691 42.059 -0.085 0.000 0.917 85 L HN 0.212 nan 8.230 nan 0.000 0.441 86 E N 0.472 120.646 120.200 -0.044 0.000 2.085 86 E HA -0.289 3.868 4.350 -0.321 0.000 0.194 86 E C 2.034 178.615 176.600 -0.031 0.000 0.994 86 E CA 1.330 57.715 56.400 -0.024 0.000 0.801 86 E CB -0.039 29.653 29.700 -0.012 0.000 0.743 86 E HN 0.409 nan 8.360 nan 0.000 0.453 87 K N 0.727 121.098 120.400 -0.047 0.000 2.031 87 K HA -0.055 4.073 4.320 -0.321 0.000 0.205 87 K C 2.307 178.878 176.600 -0.048 0.000 1.049 87 K CA 0.672 56.935 56.287 -0.041 0.000 0.939 87 K CB -0.107 32.367 32.500 -0.044 0.000 0.717 87 K HN 0.000 nan 8.250 nan 0.000 0.438 88 I N 1.276 121.782 120.570 -0.105 0.000 2.248 88 I HA -0.301 3.676 4.170 -0.321 0.000 0.248 88 I C 2.224 178.330 176.117 -0.017 0.000 1.107 88 I CA 1.366 62.600 61.300 -0.110 0.000 1.373 88 I CB -0.205 37.602 38.000 -0.323 0.000 1.055 88 I HN 0.188 nan 8.210 nan 0.000 0.418 89 R N 0.239 120.727 120.500 -0.020 0.000 2.235 89 R HA -0.115 4.032 4.340 -0.321 0.000 0.213 89 R C 1.993 178.302 176.300 0.016 0.000 1.059 89 R CA 0.776 56.883 56.100 0.011 0.000 0.997 89 R CB -0.154 30.150 30.300 0.007 0.000 0.884 89 R HN 0.547 nan 8.270 nan 0.000 0.462 90 Q N 0.269 120.074 119.800 0.008 0.000 2.339 90 Q HA -0.032 4.115 4.340 -0.321 0.000 0.205 90 Q C -0.083 175.929 176.000 0.020 0.000 0.925 90 Q CA 0.129 55.938 55.803 0.011 0.000 0.898 90 Q CB 0.281 29.021 28.738 0.004 0.000 1.013 90 Q HN 0.154 nan 8.270 nan 0.000 0.504 91 D N 1.278 121.697 120.400 0.030 0.000 2.349 91 D HA -0.062 4.386 4.640 -0.321 0.000 0.266 91 D C 0.291 176.623 176.300 0.053 0.000 1.293 91 D CA 0.100 54.127 54.000 0.046 0.000 0.926 91 D CB 0.617 41.459 40.800 0.069 0.000 1.090 91 D HN -0.016 nan 8.370 nan 0.000 0.502 92 D N 2.448 122.872 120.400 0.040 0.000 2.149 92 D HA -0.152 4.295 4.640 -0.321 0.000 0.198 92 D C 1.647 177.978 176.300 0.052 0.000 0.990 92 D CA 1.202 55.225 54.000 0.038 0.000 0.839 92 D CB -0.106 40.709 40.800 0.024 0.000 0.948 92 D HN 0.469 nan 8.370 nan 0.000 0.460 93 T N 0.407 114.995 114.554 0.056 0.000 2.708 93 T HA -0.095 4.062 4.350 -0.321 0.000 0.266 93 T C 2.222 176.970 174.700 0.080 0.000 1.037 93 T CA 1.312 63.449 62.100 0.061 0.000 1.146 93 T CB -0.199 68.701 68.868 0.054 0.000 0.865 93 T HN 0.047 nan 8.240 nan 0.000 0.435 94 S N 1.328 117.092 115.700 0.106 0.000 2.383 94 S HA -0.069 4.208 4.470 -0.321 0.000 0.227 94 S C 2.489 177.171 174.600 0.137 0.000 1.026 94 S CA 0.967 59.257 58.200 0.149 0.000 0.981 94 S CB -0.309 63.040 63.200 0.248 0.000 0.818 94 S HN 0.427 nan 8.310 nan 0.000 0.472 95 S N 1.457 117.225 115.700 0.113 0.000 2.368 95 S HA -0.029 4.249 4.470 -0.321 0.000 0.224 95 S C 2.204 176.884 174.600 0.132 0.000 1.029 95 S CA 0.941 59.206 58.200 0.109 0.000 0.988 95 S CB -0.328 62.914 63.200 0.069 0.000 0.838 95 S HN 0.446 nan 8.310 nan 0.000 0.462 96 S N 1.605 117.373 115.700 0.113 0.000 2.356 96 S HA 0.025 4.303 4.470 -0.321 0.000 0.223 96 S C 1.811 176.506 174.600 0.158 0.000 1.032 96 S CA 1.009 59.294 58.200 0.141 0.000 1.005 96 S CB -0.398 62.861 63.200 0.097 0.000 0.867 96 S HN 0.411 nan 8.310 nan 0.000 0.449 97 I N 1.928 122.563 120.570 0.107 0.000 2.226 97 I HA -0.194 3.784 4.170 -0.321 0.000 0.245 97 I C 2.263 178.422 176.117 0.070 0.000 1.100 97 I CA 0.873 62.216 61.300 0.072 0.000 1.374 97 I CB -0.453 37.567 38.000 0.032 0.000 1.057 97 I HN 0.262 nan 8.210 nan 0.000 0.413 98 N N 0.778 119.540 118.700 0.105 0.000 2.120 98 N HA -0.204 4.343 4.740 -0.321 0.000 0.188 98 N C 1.826 177.415 175.510 0.132 0.000 1.024 98 N CA 1.426 54.542 53.050 0.110 0.000 0.852 98 N CB -0.361 38.212 38.487 0.144 0.000 1.003 98 N HN 0.250 nan 8.380 nan 0.000 0.424 99 F N 2.251 122.225 119.950 0.040 0.000 2.031 99 F HA -0.097 4.238 4.527 -0.320 0.000 0.295 99 F C 2.242 178.045 175.800 0.005 0.000 1.133 99 F CA 1.179 59.196 58.000 0.029 0.000 1.188 99 F CB -0.795 38.202 39.000 -0.005 0.000 0.974 99 F HN -0.084 nan 8.300 nan 0.000 0.473 100 L N 0.255 121.320 121.223 -0.263 0.000 2.051 100 L HA -0.302 3.846 4.340 -0.321 0.000 0.214 100 L C 2.478 179.195 176.870 -0.254 0.000 1.076 100 L CA 2.128 56.753 54.840 -0.358 0.000 0.758 100 L CB -1.626 40.400 42.059 -0.055 0.000 0.890 100 L HN 0.409 nan 8.230 nan 0.000 0.433 101 T N -2.973 111.511 114.554 -0.118 0.000 3.025 101 T HA -0.181 3.976 4.350 -0.321 0.000 0.270 101 T C 1.768 176.436 174.700 -0.054 0.000 1.126 101 T CA 0.806 62.865 62.100 -0.069 0.000 1.105 101 T CB -0.355 68.488 68.868 -0.042 0.000 0.884 101 T HN 0.342 nan 8.240 nan 0.000 0.522 102 R N 0.378 120.825 120.500 -0.089 0.000 2.276 102 R HA 0.221 4.369 4.340 -0.321 0.000 0.203 102 R C 0.100 176.483 176.300 0.138 0.000 1.017 102 R CA -0.040 56.090 56.100 0.049 0.000 1.010 102 R CB 0.027 30.410 30.300 0.138 0.000 0.900 102 R HN 0.312 nan 8.270 nan 0.000 0.469 103 V N 1.305 121.213 119.914 -0.009 0.000 2.530 103 V HA 0.015 3.943 4.120 -0.321 0.000 0.282 103 V C 0.499 176.648 176.094 0.092 0.000 1.048 103 V CA -0.266 62.073 62.300 0.065 0.000 0.997 103 V CB 1.567 33.316 31.823 -0.125 0.000 0.987 103 V HN 0.116 nan 8.190 nan 0.000 0.477 104 S N 3.982 119.811 115.700 0.215 0.000 2.525 104 S HA 0.408 4.686 4.470 -0.321 0.000 0.285 104 S C 1.249 175.869 174.600 0.034 0.000 1.283 104 S CA 0.758 59.099 58.200 0.235 0.000 1.072 104 S CB -0.046 63.446 63.200 0.488 0.000 0.867 104 S HN 1.645 nan 8.310 nan 0.000 0.492 105 G N 4.113 112.712 108.800 -0.335 0.000 2.232 105 G HA2 -0.191 3.576 3.960 -0.321 0.000 0.226 105 G HA3 -0.191 3.576 3.960 -0.321 0.000 0.226 105 G C 0.102 174.855 174.900 -0.245 0.000 0.996 105 G CA 0.006 44.696 45.100 -0.684 0.000 0.626 105 G HN 0.729 nan 8.290 nan 0.000 0.509 106 I N 2.519 123.026 120.570 -0.106 0.000 2.307 106 I HA 0.557 4.534 4.170 -0.321 0.000 0.289 106 I C 1.157 177.242 176.117 -0.053 0.000 1.021 106 I CA -0.145 61.141 61.300 -0.023 0.000 1.224 106 I CB 1.142 39.165 38.000 0.038 0.000 1.376 106 I HN 0.197 nan 8.210 nan 0.000 0.470 107 G N 6.177 114.935 108.800 -0.070 0.000 2.568 107 G HA2 0.388 4.155 3.960 -0.321 0.000 0.293 107 G HA3 0.388 4.155 3.960 -0.321 0.000 0.293 107 G C -2.058 172.795 174.900 -0.079 0.000 1.347 107 G CA -1.153 43.898 45.100 -0.081 0.000 1.039 107 G HN 0.316 nan 8.290 nan 0.000 0.523 108 P HA -0.149 nan 4.420 nan 0.000 0.216 108 P C 2.227 179.471 177.300 -0.093 0.000 1.153 108 P CA 1.941 64.982 63.100 -0.097 0.000 0.858 108 P CB 0.209 31.836 31.700 -0.122 0.000 0.789 109 S N -1.048 114.590 115.700 -0.102 0.000 2.338 109 S HA -0.143 4.135 4.470 -0.321 0.000 0.218 109 S C 2.021 176.530 174.600 -0.153 0.000 1.032 109 S CA 1.418 59.550 58.200 -0.114 0.000 0.999 109 S CB -1.143 61.991 63.200 -0.109 0.000 0.905 109 S HN 0.067 nan 8.310 nan 0.000 0.439 110 A N 1.389 124.102 122.820 -0.178 0.000 1.940 110 A HA 0.135 4.262 4.320 -0.321 0.000 0.219 110 A C 2.413 179.847 177.584 -0.250 0.000 1.176 110 A CA 1.974 53.819 52.037 -0.320 0.000 0.631 110 A CB -1.329 17.522 19.000 -0.248 0.000 0.814 110 A HN 0.743 nan 8.150 nan 0.000 0.446 111 A N -0.272 122.523 122.820 -0.042 0.000 1.858 111 A HA -0.187 3.941 4.320 -0.321 0.000 0.216 111 A C 2.258 179.866 177.584 0.041 0.000 1.190 111 A CA 1.808 53.890 52.037 0.075 0.000 0.617 111 A CB -0.538 18.480 19.000 0.029 0.000 0.827 111 A HN 0.541 nan 8.150 nan 0.000 0.443 112 R N -0.282 120.201 120.500 -0.028 0.000 2.105 112 R HA -0.161 3.987 4.340 -0.321 0.000 0.239 112 R C 2.266 178.542 176.300 -0.041 0.000 1.135 112 R CA 1.917 58.001 56.100 -0.027 0.000 0.967 112 R CB -0.217 30.053 30.300 -0.050 0.000 0.861 112 R HN 0.573 nan 8.270 nan 0.000 0.442 113 K N -0.617 119.710 120.400 -0.121 0.000 2.057 113 K HA -0.122 4.006 4.320 -0.321 0.000 0.206 113 K C 1.746 178.286 176.600 -0.100 0.000 1.050 113 K CA 1.268 57.457 56.287 -0.164 0.000 0.935 113 K CB -0.083 32.236 32.500 -0.301 0.000 0.715 113 K HN 0.055 nan 8.250 nan 0.000 0.439 114 F N 0.805 120.740 119.950 -0.025 0.000 2.134 114 F HA -0.179 4.155 4.527 -0.321 0.000 0.299 114 F C 2.231 178.025 175.800 -0.011 0.000 1.097 114 F CA 0.741 58.728 58.000 -0.021 0.000 1.264 114 F CB -0.754 38.228 39.000 -0.029 0.000 1.001 114 F HN -0.169 nan 8.300 nan 0.000 0.479 115 V N 0.038 120.059 119.914 0.178 0.000 2.295 115 V HA -0.286 3.642 4.120 -0.321 0.000 0.246 115 V C 2.058 178.194 176.094 0.070 0.000 1.049 115 V CA 2.077 64.440 62.300 0.105 0.000 1.024 115 V CB -0.600 31.268 31.823 0.075 0.000 0.648 115 V HN 0.204 nan 8.190 nan 0.000 0.447 116 D N 0.083 120.511 120.400 0.047 0.000 2.190 116 D HA -0.181 4.267 4.640 -0.321 0.000 0.200 116 D C 2.058 178.380 176.300 0.037 0.000 0.992 116 D CA 1.301 55.317 54.000 0.027 0.000 0.854 116 D CB -0.188 40.613 40.800 0.002 0.000 0.936 116 D HN 0.596 nan 8.370 nan 0.000 0.462 117 E N -0.675 119.562 120.200 0.062 0.000 2.502 117 E HA 0.189 4.346 4.350 -0.321 0.000 0.194 117 E C 1.257 177.895 176.600 0.064 0.000 1.062 117 E CA 0.391 56.833 56.400 0.069 0.000 0.867 117 E CB 0.376 30.143 29.700 0.112 0.000 0.888 117 E HN 0.295 nan 8.360 nan 0.000 0.510 118 G N 1.715 110.552 108.800 0.062 0.000 2.175 118 G HA2 -0.275 3.492 3.960 -0.321 0.000 0.244 118 G HA3 -0.275 3.492 3.960 -0.321 0.000 0.244 118 G C 0.284 175.207 174.900 0.039 0.000 0.982 118 G CA -0.208 44.917 45.100 0.042 0.000 0.641 118 G HN 0.246 nan 8.290 nan 0.000 0.527 119 I N 0.911 121.521 120.570 0.066 0.000 2.278 119 I HA 0.302 4.279 4.170 -0.321 0.000 0.296 119 I C 1.109 177.246 176.117 0.033 0.000 1.121 119 I CA 0.036 61.345 61.300 0.015 0.000 1.267 119 I CB 0.827 38.812 38.000 -0.026 0.000 1.447 119 I HN 0.100 nan 8.210 nan 0.000 0.509 120 K N 2.695 123.108 120.400 0.022 0.000 2.464 120 K HA 0.143 4.270 4.320 -0.321 0.000 0.206 120 K C 0.628 177.278 176.600 0.083 0.000 1.186 120 K CA 0.097 56.420 56.287 0.060 0.000 0.990 120 K CB 0.926 33.452 32.500 0.044 0.000 1.003 120 K HN 0.671 nan 8.250 nan 0.000 0.562 121 T N -2.212 112.358 114.554 0.027 0.000 2.883 121 T HA 0.266 4.424 4.350 -0.321 0.000 0.284 121 T C 0.803 175.545 174.700 0.070 0.000 1.041 121 T CA -0.867 61.235 62.100 0.003 0.000 1.007 121 T CB 1.191 69.995 68.868 -0.106 0.000 1.220 121 T HN -0.094 nan 8.240 nan 0.000 0.552 122 L N 0.652 121.899 121.223 0.039 0.000 2.046 122 L HA 0.099 4.246 4.340 -0.321 0.000 0.208 122 L C 2.645 179.482 176.870 -0.054 0.000 1.077 122 L CA 1.889 56.741 54.840 0.020 0.000 0.747 122 L CB -0.992 41.066 42.059 -0.003 0.000 0.896 122 L HN 0.875 nan 8.230 nan 0.000 0.432 123 E N -0.612 119.552 120.200 -0.060 0.000 2.051 123 E HA -0.233 3.925 4.350 -0.321 0.000 0.192 123 E C 1.798 178.356 176.600 -0.069 0.000 0.991 123 E CA 1.378 57.742 56.400 -0.060 0.000 0.799 123 E CB -0.107 29.561 29.700 -0.054 0.000 0.748 123 E HN 0.565 nan 8.360 nan 0.000 0.449 124 D N 0.760 121.119 120.400 -0.069 0.000 2.106 124 D HA -0.195 4.253 4.640 -0.321 0.000 0.191 124 D C 2.154 178.378 176.300 -0.125 0.000 0.997 124 D CA 0.959 54.910 54.000 -0.081 0.000 0.834 124 D CB -0.415 40.342 40.800 -0.072 0.000 0.956 124 D HN 0.175 nan 8.370 nan 0.000 0.448 125 L N 0.396 121.521 121.223 -0.164 0.000 2.013 125 L HA -0.191 3.957 4.340 -0.321 0.000 0.212 125 L C 2.704 179.468 176.870 -0.177 0.000 1.073 125 L CA 1.283 55.980 54.840 -0.239 0.000 0.753 125 L CB -0.314 41.583 42.059 -0.271 0.000 0.890 125 L HN -0.020 nan 8.230 nan 0.000 0.432 126 R N 0.572 120.992 120.500 -0.132 0.000 2.096 126 R HA -0.171 3.977 4.340 -0.321 0.000 0.235 126 R C 2.076 178.324 176.300 -0.087 0.000 1.127 126 R CA 1.578 57.615 56.100 -0.105 0.000 0.968 126 R CB -0.199 30.050 30.300 -0.084 0.000 0.861 126 R HN 0.475 nan 8.270 nan 0.000 0.440 127 K N -0.551 119.802 120.400 -0.079 0.000 2.444 127 K HA 0.072 4.200 4.320 -0.321 0.000 0.193 127 K C 0.457 177.021 176.600 -0.060 0.000 1.024 127 K CA 0.589 56.840 56.287 -0.060 0.000 1.077 127 K CB 0.387 32.858 32.500 -0.049 0.000 0.833 127 K HN 0.003 nan 8.250 nan 0.000 0.517 128 N N 1.734 120.384 118.700 -0.084 0.000 2.416 128 N HA 0.066 4.614 4.740 -0.321 0.000 0.267 128 N C -0.091 175.372 175.510 -0.079 0.000 1.294 128 N CA -0.015 52.989 53.050 -0.076 0.000 0.891 128 N CB 0.873 39.300 38.487 -0.099 0.000 1.238 128 N HN 0.299 nan 8.380 nan 0.000 0.508 129 E N 0.944 121.101 120.200 -0.072 0.000 2.187 129 E HA -0.217 3.940 4.350 -0.321 0.000 0.199 129 E C 1.113 177.701 176.600 -0.021 0.000 1.004 129 E CA 1.280 57.645 56.400 -0.060 0.000 0.813 129 E CB 0.096 29.764 29.700 -0.054 0.000 0.736 129 E HN 0.494 nan 8.360 nan 0.000 0.468 130 D N 1.005 121.400 120.400 -0.008 0.000 2.221 130 D HA -0.207 4.241 4.640 -0.321 0.000 0.204 130 D C 1.103 177.426 176.300 0.039 0.000 0.982 130 D CA 1.031 55.040 54.000 0.015 0.000 0.857 130 D CB -0.239 40.568 40.800 0.012 0.000 0.934 130 D HN 0.141 nan 8.370 nan 0.000 0.475 131 K N 0.012 120.441 120.400 0.048 0.000 2.469 131 K HA 0.250 4.378 4.320 -0.321 0.000 0.201 131 K C 0.132 176.844 176.600 0.186 0.000 1.028 131 K CA -0.062 56.298 56.287 0.122 0.000 1.170 131 K CB 0.497 33.101 32.500 0.173 0.000 0.874 131 K HN 0.219 nan 8.250 nan 0.000 0.507 132 L N 1.883 123.170 121.223 0.107 0.000 2.346 132 L HA 0.250 4.398 4.340 -0.321 0.000 0.276 132 L C 0.083 177.015 176.870 0.104 0.000 1.006 132 L CA -1.285 53.629 54.840 0.123 0.000 0.817 132 L CB 1.366 43.443 42.059 0.029 0.000 1.272 132 L HN 0.116 nan 8.230 nan 0.000 0.421 133 N N -0.463 118.307 118.700 0.116 0.000 2.285 133 N HA -0.059 4.489 4.740 -0.321 0.000 0.262 133 N C 0.848 176.448 175.510 0.149 0.000 1.299 133 N CA -0.056 53.066 53.050 0.121 0.000 0.930 133 N CB 0.187 38.741 38.487 0.112 0.000 1.157 133 N HN 0.591 nan 8.380 nan 0.000 0.532 134 H N -1.554 117.566 119.070 0.084 0.000 2.290 134 H HA -0.159 4.205 4.556 -0.321 0.000 0.298 134 H C 1.969 177.375 175.328 0.131 0.000 1.087 134 H CA 2.440 58.539 56.048 0.085 0.000 1.291 134 H CB -0.613 29.192 29.762 0.072 0.000 1.369 134 H HN 0.801 nan 8.280 nan 0.000 0.492 135 H N -0.322 118.736 119.070 -0.020 0.000 2.289 135 H HA -0.171 4.192 4.556 -0.322 0.000 0.296 135 H C 2.271 177.566 175.328 -0.056 0.000 1.091 135 H CA 1.768 57.781 56.048 -0.058 0.000 1.274 135 H CB 0.182 29.960 29.762 0.026 0.000 1.364 135 H HN 0.518 nan 8.280 nan 0.000 0.490 136 Q N 0.045 119.939 119.800 0.155 0.000 2.135 136 Q HA -0.193 3.954 4.340 -0.321 0.000 0.204 136 Q C 2.521 178.524 176.000 0.006 0.000 0.981 136 Q CA 1.323 57.167 55.803 0.068 0.000 0.856 136 Q CB -0.129 28.643 28.738 0.056 0.000 0.902 136 Q HN 0.433 nan 8.270 nan 0.000 0.425 137 R N 0.525 121.006 120.500 -0.033 0.000 2.083 137 R HA -0.172 3.976 4.340 -0.321 0.000 0.237 137 R C 2.010 178.214 176.300 -0.159 0.000 1.137 137 R CA 1.412 57.455 56.100 -0.096 0.000 0.951 137 R CB -0.044 30.209 30.300 -0.079 0.000 0.851 137 R HN 0.219 nan 8.270 nan 0.000 0.434 138 I N 0.039 120.498 120.570 -0.184 0.000 2.439 138 I HA -0.070 3.907 4.170 -0.321 0.000 0.251 138 I C 2.442 178.506 176.117 -0.089 0.000 1.139 138 I CA 1.312 62.505 61.300 -0.177 0.000 1.438 138 I CB -1.737 36.194 38.000 -0.115 0.000 1.085 138 I HN 0.338 nan 8.210 nan 0.000 0.427 139 G N 1.280 110.119 108.800 0.065 0.000 2.418 139 G HA2 -0.248 3.519 3.960 -0.321 0.000 0.217 139 G HA3 -0.248 3.519 3.960 -0.321 0.000 0.217 139 G C 1.757 176.652 174.900 -0.007 0.000 1.158 139 G CA 0.683 45.868 45.100 0.141 0.000 0.771 139 G HN 0.340 nan 8.290 nan 0.000 0.545 140 L N 0.665 121.845 121.223 -0.071 0.000 2.056 140 L HA 0.154 4.302 4.340 -0.321 0.000 0.207 140 L C 2.634 179.404 176.870 -0.166 0.000 1.078 140 L CA 2.382 57.158 54.840 -0.106 0.000 0.749 140 L CB -0.593 41.375 42.059 -0.151 0.000 0.901 140 L HN 0.232 nan 8.230 nan 0.000 0.433 141 K N -1.002 119.209 120.400 -0.315 0.000 2.034 141 K HA -0.249 3.879 4.320 -0.321 0.000 0.214 141 K C 0.969 177.191 176.600 -0.630 0.000 1.051 141 K CA 2.204 58.169 56.287 -0.537 0.000 0.931 141 K CB -0.315 31.697 32.500 -0.813 0.000 0.715 141 K HN 0.429 nan 8.250 nan 0.000 0.446 142 Y N -0.192 119.842 120.300 -0.444 0.000 2.683 142 Y HA 0.103 4.461 4.550 -0.320 0.000 0.297 142 Y C 0.994 176.519 175.900 -0.625 0.000 1.147 142 Y CA -0.826 56.872 58.100 -0.671 0.000 1.274 142 Y CB -0.432 37.274 38.460 -1.257 0.000 1.143 142 Y HN 0.102 nan 8.280 nan 0.000 0.527 143 F N 0.993 120.762 119.950 -0.301 0.000 2.087 143 F HA -0.213 4.122 4.527 -0.320 0.000 0.299 143 F C 2.104 177.882 175.800 -0.036 0.000 1.100 143 F CA 1.999 59.913 58.000 -0.144 0.000 1.226 143 F CB -0.576 38.372 39.000 -0.086 0.000 0.983 143 F HN 0.166 nan 8.300 nan 0.000 0.479 144 G N -0.298 108.378 108.800 -0.206 0.000 2.434 144 G HA2 -0.257 3.511 3.960 -0.321 0.000 0.214 144 G HA3 -0.257 3.511 3.960 -0.321 0.000 0.214 144 G C 1.385 176.199 174.900 -0.143 0.000 1.202 144 G CA 0.923 45.889 45.100 -0.224 0.000 0.788 144 G HN 0.344 nan 8.290 nan 0.000 0.539 145 D N 0.670 121.051 120.400 -0.031 0.000 2.116 145 D HA -0.109 4.338 4.640 -0.321 0.000 0.193 145 D C 2.143 178.564 176.300 0.202 0.000 0.998 145 D CA 0.638 54.690 54.000 0.088 0.000 0.836 145 D CB -0.438 40.454 40.800 0.153 0.000 0.951 145 D HN 0.223 nan 8.370 nan 0.000 0.449 146 F N 1.243 121.165 119.950 -0.047 0.000 2.449 146 F HA -0.064 4.272 4.527 -0.318 0.000 0.299 146 F C 2.053 177.792 175.800 -0.101 0.000 1.092 146 F CA 0.534 58.497 58.000 -0.060 0.000 1.446 146 F CB -0.576 38.412 39.000 -0.021 0.000 1.084 146 F HN 0.104 nan 8.300 nan 0.000 0.567 147 E N -0.296 119.913 120.200 0.015 0.000 2.474 147 E HA 0.006 4.163 4.350 -0.321 0.000 0.195 147 E C 0.515 177.109 176.600 -0.010 0.000 1.039 147 E CA 0.004 56.376 56.400 -0.046 0.000 0.881 147 E CB 0.329 29.928 29.700 -0.169 0.000 0.970 147 E HN 0.298 nan 8.360 nan 0.000 0.486 148 K N 1.564 121.976 120.400 0.019 0.000 2.185 148 K HA 0.237 4.365 4.320 -0.321 0.000 0.271 148 K C 0.339 176.954 176.600 0.026 0.000 1.013 148 K CA -0.464 55.839 56.287 0.026 0.000 0.943 148 K CB 1.028 33.554 32.500 0.045 0.000 0.998 148 K HN -0.166 nan 8.250 nan 0.000 0.468 149 R N 1.623 122.137 120.500 0.022 0.000 2.543 149 R HA 0.382 4.530 4.340 -0.321 0.000 0.268 149 R C 0.220 176.532 176.300 0.020 0.000 1.067 149 R CA -0.449 55.660 56.100 0.016 0.000 1.142 149 R CB 0.351 30.661 30.300 0.017 0.000 1.110 149 R HN 0.542 nan 8.270 nan 0.000 0.549 150 I N 3.072 123.649 120.570 0.012 0.000 2.355 150 I HA 0.256 4.233 4.170 -0.321 0.000 0.288 150 I C -2.152 173.980 176.117 0.024 0.000 0.999 150 I CA -2.433 58.874 61.300 0.011 0.000 1.163 150 I CB 1.912 39.904 38.000 -0.014 0.000 1.316 150 I HN 0.129 nan 8.210 nan 0.000 0.454 151 P HA 0.127 nan 4.420 nan 0.000 0.269 151 P C 0.541 177.873 177.300 0.054 0.000 1.209 151 P CA -0.362 62.763 63.100 0.040 0.000 0.776 151 P CB 0.766 32.493 31.700 0.046 0.000 0.876 152 R N 2.454 122.996 120.500 0.070 0.000 2.105 152 R HA -0.237 3.911 4.340 -0.321 0.000 0.239 152 R C 1.893 178.265 176.300 0.120 0.000 1.135 152 R CA 1.815 57.991 56.100 0.128 0.000 0.967 152 R CB -0.250 30.099 30.300 0.082 0.000 0.861 152 R HN 0.568 nan 8.270 nan 0.000 0.442 153 E N 0.392 120.632 120.200 0.067 0.000 2.085 153 E HA -0.241 3.916 4.350 -0.321 0.000 0.194 153 E C 1.556 178.166 176.600 0.018 0.000 0.994 153 E CA 1.655 58.084 56.400 0.049 0.000 0.801 153 E CB 0.054 29.779 29.700 0.043 0.000 0.743 153 E HN 0.463 nan 8.360 nan 0.000 0.453 154 E N -0.520 119.676 120.200 -0.007 0.000 2.106 154 E HA -0.154 4.004 4.350 -0.321 0.000 0.192 154 E C 2.118 178.661 176.600 -0.094 0.000 0.984 154 E CA 0.842 57.186 56.400 -0.093 0.000 0.806 154 E CB 0.034 29.660 29.700 -0.124 0.000 0.750 154 E HN 0.335 nan 8.360 nan 0.000 0.458 155 M N 0.284 119.859 119.600 -0.042 0.000 2.159 155 M HA -0.151 4.137 4.480 -0.321 0.000 0.263 155 M C 2.286 178.479 176.300 -0.178 0.000 1.063 155 M CA 1.291 56.518 55.300 -0.121 0.000 1.110 155 M CB -0.715 31.872 32.600 -0.021 0.000 1.374 155 M HN 0.195 nan 8.290 nan 0.000 0.411 156 L N -0.230 120.987 121.223 -0.009 0.000 2.046 156 L HA -0.257 3.891 4.340 -0.321 0.000 0.208 156 L C 2.597 179.425 176.870 -0.069 0.000 1.077 156 L CA 1.309 56.156 54.840 0.011 0.000 0.747 156 L CB -0.611 41.502 42.059 0.089 0.000 0.896 156 L HN 0.397 nan 8.230 nan 0.000 0.432 157 Q N -0.622 119.129 119.800 -0.081 0.000 2.124 157 Q HA -0.206 3.942 4.340 -0.321 0.000 0.202 157 Q C 2.233 178.134 176.000 -0.165 0.000 0.977 157 Q CA 1.439 57.177 55.803 -0.108 0.000 0.850 157 Q CB -0.220 28.448 28.738 -0.117 0.000 0.901 157 Q HN 0.524 nan 8.270 nan 0.000 0.429 158 M N 0.556 120.055 119.600 -0.168 0.000 2.132 158 M HA -0.217 4.070 4.480 -0.321 0.000 0.263 158 M C 2.411 178.541 176.300 -0.283 0.000 1.065 158 M CA 1.521 56.707 55.300 -0.190 0.000 1.122 158 M CB -0.251 32.327 32.600 -0.037 0.000 1.365 158 M HN 0.220 nan 8.290 nan 0.000 0.411 159 Q N 0.624 120.268 119.800 -0.260 0.000 2.061 159 Q HA -0.269 3.878 4.340 -0.321 0.000 0.204 159 Q C 1.818 177.697 176.000 -0.200 0.000 0.984 159 Q CA 1.954 57.604 55.803 -0.255 0.000 0.846 159 Q CB -0.198 28.377 28.738 -0.272 0.000 0.902 159 Q HN 0.479 nan 8.270 nan 0.000 0.421 160 D N -0.084 120.214 120.400 -0.170 0.000 2.104 160 D HA -0.173 4.275 4.640 -0.321 0.000 0.194 160 D C 1.978 178.164 176.300 -0.191 0.000 0.994 160 D CA 1.444 55.360 54.000 -0.140 0.000 0.830 160 D CB -0.089 40.650 40.800 -0.103 0.000 0.959 160 D HN 0.377 nan 8.370 nan 0.000 0.452 161 I N 0.463 120.862 120.570 -0.286 0.000 2.142 161 I HA -0.257 3.720 4.170 -0.321 0.000 0.240 161 I C 2.669 178.543 176.117 -0.405 0.000 1.078 161 I CA 0.597 61.670 61.300 -0.379 0.000 1.343 161 I CB -0.310 37.322 38.000 -0.613 0.000 1.046 161 I HN -0.069 nan 8.210 nan 0.000 0.405 162 V N 0.770 120.403 119.914 -0.469 0.000 2.287 162 V HA -0.282 3.646 4.120 -0.321 0.000 0.248 162 V C 2.427 178.403 176.094 -0.197 0.000 1.053 162 V CA 1.698 63.800 62.300 -0.330 0.000 1.027 162 V CB -0.529 31.153 31.823 -0.235 0.000 0.646 162 V HN 0.275 nan 8.190 nan 0.000 0.447 163 L N 0.243 121.372 121.223 -0.157 0.000 2.017 163 L HA -0.130 4.017 4.340 -0.321 0.000 0.208 163 L C 2.280 179.101 176.870 -0.083 0.000 1.073 163 L CA 1.827 56.611 54.840 -0.093 0.000 0.745 163 L CB -1.081 40.940 42.059 -0.064 0.000 0.894 163 L HN 0.336 nan 8.230 nan 0.000 0.432 164 N N -0.623 118.018 118.700 -0.099 0.000 2.188 164 N HA -0.157 4.390 4.740 -0.321 0.000 0.184 164 N C 1.675 177.137 175.510 -0.079 0.000 1.018 164 N CA 0.953 53.958 53.050 -0.077 0.000 0.858 164 N CB 0.059 38.498 38.487 -0.080 0.000 0.989 164 N HN 0.384 nan 8.380 nan 0.000 0.426 165 E N 0.733 120.862 120.200 -0.117 0.000 2.107 165 E HA -0.044 4.113 4.350 -0.321 0.000 0.191 165 E C 2.188 178.729 176.600 -0.098 0.000 0.982 165 E CA 0.371 56.705 56.400 -0.110 0.000 0.809 165 E CB -0.296 29.316 29.700 -0.146 0.000 0.756 165 E HN 0.107 nan 8.360 nan 0.000 0.459 166 V N 1.773 121.614 119.914 -0.121 0.000 2.427 166 V HA -0.223 3.705 4.120 -0.321 0.000 0.248 166 V C 2.529 178.621 176.094 -0.003 0.000 1.051 166 V CA 1.706 63.919 62.300 -0.145 0.000 1.048 166 V CB -0.393 31.317 31.823 -0.187 0.000 0.666 166 V HN 0.221 nan 8.190 nan 0.000 0.456 167 K N 0.200 120.606 120.400 0.009 0.000 2.147 167 K HA -0.217 3.911 4.320 -0.321 0.000 0.205 167 K C 2.137 178.769 176.600 0.054 0.000 1.049 167 K CA 1.496 57.812 56.287 0.049 0.000 0.936 167 K CB -0.064 32.445 32.500 0.015 0.000 0.722 167 K HN 0.424 nan 8.250 nan 0.000 0.446 168 K N 0.049 120.462 120.400 0.021 0.000 2.155 168 K HA -0.062 4.065 4.320 -0.321 0.000 0.203 168 K C 1.964 178.594 176.600 0.049 0.000 1.052 168 K CA 1.024 57.324 56.287 0.021 0.000 0.948 168 K CB 0.130 32.626 32.500 -0.007 0.000 0.728 168 K HN -0.026 nan 8.250 nan 0.000 0.448 169 V N 0.951 120.909 119.914 0.073 0.000 2.270 169 V HA -0.137 3.790 4.120 -0.321 0.000 0.245 169 V C 0.700 176.918 176.094 0.207 0.000 1.043 169 V CA 1.303 63.681 62.300 0.130 0.000 1.014 169 V CB -0.132 31.776 31.823 0.141 0.000 0.645 169 V HN 0.351 nan 8.190 nan 0.000 0.447 170 D N -1.461 119.131 120.400 0.320 0.000 2.591 170 D HA 0.130 4.578 4.640 -0.321 0.000 0.222 170 D C 0.893 177.313 176.300 0.199 0.000 1.360 170 D CA 0.549 54.687 54.000 0.229 0.000 0.967 170 D CB 1.871 42.761 40.800 0.151 0.000 1.456 170 D HN 0.177 nan 8.370 nan 0.000 0.588 171 S N 2.516 118.271 115.700 0.092 0.000 2.488 171 S HA -0.181 4.097 4.470 -0.321 0.000 0.246 171 S C 1.044 175.651 174.600 0.012 0.000 0.992 171 S CA 0.997 59.229 58.200 0.052 0.000 0.963 171 S CB -0.094 63.117 63.200 0.019 0.000 0.754 171 S HN 0.584 nan 8.310 nan 0.000 0.519 172 E N -0.512 119.655 120.200 -0.054 0.000 2.478 172 E HA 0.118 4.276 4.350 -0.321 0.000 0.194 172 E C -0.554 175.925 176.600 -0.203 0.000 1.045 172 E CA -0.181 56.097 56.400 -0.202 0.000 0.868 172 E CB 0.057 29.514 29.700 -0.405 0.000 0.885 172 E HN 0.613 nan 8.360 nan 0.000 0.505 173 Y N 0.622 120.902 120.300 -0.033 0.000 2.397 173 Y HA 0.146 4.503 4.550 -0.322 0.000 0.335 173 Y C 0.511 176.412 175.900 0.001 0.000 1.213 173 Y CA 0.301 58.427 58.100 0.043 0.000 1.391 173 Y CB 0.547 39.073 38.460 0.109 0.000 1.293 173 Y HN -0.127 nan 8.280 nan 0.000 0.557 174 I N 2.692 123.392 120.570 0.218 0.000 2.468 174 I HA 0.481 4.458 4.170 -0.321 0.000 0.285 174 I C -0.804 175.392 176.117 0.131 0.000 1.039 174 I CA -0.791 60.570 61.300 0.103 0.000 1.074 174 I CB 1.423 39.425 38.000 0.004 0.000 1.228 174 I HN 0.614 nan 8.210 nan 0.000 0.436 175 A N 4.366 127.243 122.820 0.095 0.000 2.288 175 A HA 0.816 4.944 4.320 -0.321 0.000 0.320 175 A C -0.346 177.301 177.584 0.106 0.000 1.217 175 A CA -0.383 51.711 52.037 0.095 0.000 0.840 175 A CB 0.844 19.862 19.000 0.029 0.000 1.179 175 A HN 0.594 nan 8.150 nan 0.000 0.504 176 T N 2.237 116.891 114.554 0.166 0.000 2.809 176 T HA 0.416 4.574 4.350 -0.321 0.000 0.284 176 T C -0.280 174.518 174.700 0.163 0.000 0.992 176 T CA -0.345 61.868 62.100 0.189 0.000 0.957 176 T CB 1.213 70.264 68.868 0.304 0.000 0.942 176 T HN 0.404 nan 8.240 nan 0.000 0.439 177 V N 3.744 123.723 119.914 0.108 0.000 2.439 177 V HA 0.174 4.102 4.120 -0.321 0.000 0.271 177 V C 0.635 176.807 176.094 0.131 0.000 1.040 177 V CA -0.265 62.054 62.300 0.032 0.000 1.002 177 V CB -0.356 31.346 31.823 -0.202 0.000 1.000 177 V HN 1.078 nan 8.190 nan 0.000 0.477 178 C N 3.383 122.692 119.300 0.015 0.000 2.496 178 C HA 0.941 5.208 4.460 -0.321 0.000 0.148 178 C C 1.482 176.405 174.990 -0.110 0.000 2.859 178 C CA 0.371 59.374 59.018 -0.025 0.000 1.950 178 C CB 0.117 27.818 27.740 -0.064 0.000 2.862 178 C HN 1.236 nan 8.230 nan 0.000 0.345 179 G N 0.890 109.543 108.800 -0.246 0.000 2.601 179 G HA2 -0.279 3.488 3.960 -0.321 0.000 0.261 179 G HA3 -0.279 3.488 3.960 -0.321 0.000 0.261 179 G C 0.943 175.795 174.900 -0.080 0.000 1.289 179 G CA 1.042 46.014 45.100 -0.214 0.000 0.920 179 G HN 1.590 nan 8.290 nan 0.000 0.571 180 S N -0.912 114.755 115.700 -0.055 0.000 2.442 180 S HA -0.052 4.226 4.470 -0.321 0.000 0.236 180 S C 2.089 176.693 174.600 0.007 0.000 1.007 180 S CA 2.080 60.262 58.200 -0.030 0.000 0.965 180 S CB -0.283 62.903 63.200 -0.023 0.000 0.773 180 S HN 1.282 nan 8.310 nan 0.000 0.504 181 F N 2.902 122.796 119.950 -0.092 0.000 2.046 181 F HA -0.007 4.328 4.527 -0.319 0.000 0.297 181 F C 2.704 178.469 175.800 -0.058 0.000 1.123 181 F CA 1.817 59.776 58.000 -0.070 0.000 1.199 181 F CB -0.494 38.465 39.000 -0.068 0.000 0.972 181 F HN 0.127 nan 8.300 nan 0.000 0.474 182 R N 0.349 120.902 120.500 0.088 0.000 2.159 182 R HA -0.109 4.039 4.340 -0.321 0.000 0.237 182 R C 2.026 178.263 176.300 -0.105 0.000 1.131 182 R CA 1.313 57.408 56.100 -0.007 0.000 0.982 182 R CB -0.203 30.141 30.300 0.073 0.000 0.868 182 R HN 0.272 nan 8.270 nan 0.000 0.453 183 R N -0.750 119.686 120.500 -0.107 0.000 2.328 183 R HA 0.069 4.217 4.340 -0.321 0.000 0.200 183 R C 0.823 177.031 176.300 -0.154 0.000 0.983 183 R CA 0.616 56.638 56.100 -0.130 0.000 1.062 183 R CB 0.348 30.576 30.300 -0.121 0.000 0.956 183 R HN 0.503 nan 8.270 nan 0.000 0.479 184 G N 0.714 109.384 108.800 -0.216 0.000 2.148 184 G HA2 -0.341 3.426 3.960 -0.321 0.000 0.254 184 G HA3 -0.341 3.426 3.960 -0.321 0.000 0.254 184 G C 0.338 175.129 174.900 -0.181 0.000 0.981 184 G CA 0.115 45.073 45.100 -0.238 0.000 0.670 184 G HN 0.546 nan 8.290 nan 0.000 0.528 185 A N -0.165 122.574 122.820 -0.136 0.000 2.520 185 A HA 0.515 4.643 4.320 -0.321 0.000 0.235 185 A C 1.308 178.854 177.584 -0.064 0.000 1.065 185 A CA 0.888 52.878 52.037 -0.078 0.000 0.764 185 A CB 0.307 19.283 19.000 -0.040 0.000 1.002 185 A HN 0.268 nan 8.150 nan 0.000 0.502 186 E N -0.010 120.166 120.200 -0.039 0.000 2.502 186 E HA 0.045 4.202 4.350 -0.321 0.000 0.194 186 E C 0.164 176.771 176.600 0.010 0.000 1.062 186 E CA 1.054 57.442 56.400 -0.020 0.000 0.867 186 E CB -0.101 29.588 29.700 -0.019 0.000 0.888 186 E HN 0.741 nan 8.360 nan 0.000 0.510 187 S N -1.315 114.394 115.700 0.016 0.000 2.543 187 S HA 0.574 4.851 4.470 -0.321 0.000 0.274 187 S C -0.595 174.022 174.600 0.027 0.000 1.149 187 S CA -0.861 57.356 58.200 0.029 0.000 0.866 187 S CB 2.016 65.228 63.200 0.019 0.000 1.111 187 S HN -0.135 nan 8.310 nan 0.000 0.457 188 S N 0.614 116.332 115.700 0.031 0.000 2.568 188 S HA 0.725 5.003 4.470 -0.321 0.000 0.293 188 S C 1.152 175.745 174.600 -0.012 0.000 1.089 188 S CA -0.460 57.748 58.200 0.014 0.000 0.945 188 S CB 1.593 64.813 63.200 0.033 0.000 1.077 188 S HN 1.139 nan 8.310 nan 0.000 0.485 189 G N 0.634 109.417 108.800 -0.029 0.000 2.464 189 G HA2 0.166 3.933 3.960 -0.321 0.000 0.217 189 G HA3 0.166 3.933 3.960 -0.321 0.000 0.217 189 G C 0.114 174.965 174.900 -0.082 0.000 1.138 189 G CA 0.798 45.872 45.100 -0.044 0.000 0.793 189 G HN 0.791 nan 8.290 nan 0.000 0.539 190 D N -2.147 118.197 120.400 -0.094 0.000 2.851 190 D HA 0.287 4.735 4.640 -0.321 0.000 0.339 190 D C -0.838 175.389 176.300 -0.122 0.000 1.347 190 D CA -0.892 53.029 54.000 -0.132 0.000 0.888 190 D CB 0.519 41.214 40.800 -0.174 0.000 1.431 190 D HN -0.009 nan 8.370 nan 0.000 0.509 191 M N 0.523 120.045 119.600 -0.130 0.000 2.227 191 M HA 0.398 4.686 4.480 -0.321 0.000 0.335 191 M C -1.774 174.445 176.300 -0.134 0.000 1.053 191 M CA -0.437 54.785 55.300 -0.129 0.000 0.973 191 M CB 1.334 33.881 32.600 -0.090 0.000 1.623 191 M HN 0.197 nan 8.290 nan 0.000 0.434 192 D N 5.240 125.511 120.400 -0.214 0.000 2.425 192 D HA 0.400 4.847 4.640 -0.321 0.000 0.240 192 D C -1.053 175.145 176.300 -0.170 0.000 1.080 192 D CA -0.185 53.606 54.000 -0.349 0.000 0.836 192 D CB 2.275 42.549 40.800 -0.876 0.000 1.125 192 D HN 0.365 nan 8.370 nan 0.000 0.525 193 V N 2.974 122.975 119.914 0.146 0.000 2.409 193 V HA 0.241 4.168 4.120 -0.321 0.000 0.291 193 V C -0.031 176.341 176.094 0.463 0.000 1.020 193 V CA -0.905 61.538 62.300 0.238 0.000 0.848 193 V CB 1.703 33.618 31.823 0.153 0.000 0.990 193 V HN 0.351 nan 8.190 nan 0.000 0.430 194 L N 5.849 127.333 121.223 0.435 0.000 2.312 194 L HA 0.712 4.860 4.340 -0.321 0.000 0.281 194 L C -0.712 176.324 176.870 0.278 0.000 1.070 194 L CA 0.050 55.125 54.840 0.391 0.000 0.805 194 L CB 1.309 43.611 42.059 0.405 0.000 1.174 194 L HN 0.659 nan 8.230 nan 0.000 0.434 195 L N 4.334 125.705 121.223 0.247 0.000 2.408 195 L HA 0.847 4.994 4.340 -0.321 0.000 0.268 195 L C -0.620 176.429 176.870 0.297 0.000 0.986 195 L CA 0.181 55.165 54.840 0.240 0.000 0.820 195 L CB 2.300 44.469 42.059 0.184 0.000 1.303 195 L HN 0.858 nan 8.230 nan 0.000 0.411 196 T N -0.098 114.644 114.554 0.314 0.000 2.896 196 T HA 0.595 4.753 4.350 -0.321 0.000 0.297 196 T C -1.277 173.627 174.700 0.339 0.000 1.108 196 T CA -0.654 61.632 62.100 0.308 0.000 1.004 196 T CB 1.564 70.546 68.868 0.190 0.000 1.159 196 T HN 0.769 nan 8.240 nan 0.000 0.499 197 H N 1.522 120.694 119.070 0.169 0.000 3.029 197 H HA 0.341 4.704 4.556 -0.321 0.000 0.358 197 H C -2.397 172.940 175.328 0.015 0.000 1.129 197 H CA -1.837 54.215 56.048 0.007 0.000 1.230 197 H CB 2.796 32.468 29.762 -0.151 0.000 1.827 197 H HN 0.429 nan 8.280 nan 0.000 0.530 198 P HA -0.148 nan 4.420 nan 0.000 0.217 198 P C 1.173 178.545 177.300 0.120 0.000 1.148 198 P CA 1.128 64.182 63.100 -0.077 0.000 0.834 198 P CB 0.336 31.920 31.700 -0.192 0.000 0.783 199 S N -1.296 114.637 115.700 0.388 0.000 2.447 199 S HA -0.062 4.216 4.470 -0.321 0.000 0.233 199 S C 0.655 175.417 174.600 0.270 0.000 1.006 199 S CA 0.380 58.744 58.200 0.273 0.000 0.957 199 S CB -0.601 62.708 63.200 0.181 0.000 0.773 199 S HN 0.124 nan 8.310 nan 0.000 0.507 200 F N 3.320 123.336 119.950 0.110 0.000 2.308 200 F HA 0.464 4.798 4.527 -0.321 0.000 0.370 200 F C 0.283 176.118 175.800 0.059 0.000 1.100 200 F CA -1.028 57.012 58.000 0.066 0.000 1.108 200 F CB 0.364 39.410 39.000 0.077 0.000 1.293 200 F HN -0.065 nan 8.300 nan 0.000 0.478 201 T N 0.298 114.720 114.554 -0.219 0.000 2.888 201 T HA 0.335 4.492 4.350 -0.321 0.000 0.288 201 T C 0.932 175.398 174.700 -0.389 0.000 1.063 201 T CA -0.062 61.851 62.100 -0.311 0.000 1.010 201 T CB 1.240 70.041 68.868 -0.112 0.000 1.214 201 T HN 0.407 nan 8.240 nan 0.000 0.533 202 S N -0.918 114.610 115.700 -0.286 0.000 2.507 202 S HA -0.058 4.220 4.470 -0.321 0.000 0.235 202 S C 1.454 175.975 174.600 -0.131 0.000 0.988 202 S CA 0.990 59.051 58.200 -0.231 0.000 0.944 202 S CB -0.538 62.567 63.200 -0.159 0.000 0.762 202 S HN 0.770 nan 8.310 nan 0.000 0.526 203 E N 1.798 121.942 120.200 -0.093 0.000 2.340 203 E HA 0.159 4.316 4.350 -0.321 0.000 0.194 203 E C 0.386 176.979 176.600 -0.013 0.000 0.996 203 E CA 0.579 56.953 56.400 -0.043 0.000 0.869 203 E CB 0.531 30.214 29.700 -0.029 0.000 0.835 203 E HN 0.694 nan 8.360 nan 0.000 0.493 204 S N -2.807 112.897 115.700 0.007 0.000 2.686 204 S HA 0.245 4.523 4.470 -0.321 0.000 0.273 204 S C -0.878 173.816 174.600 0.156 0.000 1.060 204 S CA -0.928 57.310 58.200 0.063 0.000 0.845 204 S CB 0.967 64.192 63.200 0.042 0.000 1.086 204 S HN -0.153 nan 8.310 nan 0.000 0.461 205 T N 1.895 116.551 114.554 0.169 0.000 3.042 205 T HA 0.386 4.544 4.350 -0.321 0.000 0.356 205 T C 0.633 175.387 174.700 0.091 0.000 1.233 205 T CA -0.696 61.526 62.100 0.204 0.000 1.038 205 T CB 0.617 69.558 68.868 0.122 0.000 1.089 205 T HN 0.598 nan 8.240 nan 0.000 0.531 206 K N 1.711 122.165 120.400 0.091 0.000 2.555 206 K HA 0.084 4.212 4.320 -0.321 0.000 0.193 206 K C 0.572 177.179 176.600 0.013 0.000 1.032 206 K CA 0.646 56.961 56.287 0.047 0.000 1.004 206 K CB 0.334 32.866 32.500 0.054 0.000 0.804 206 K HN 0.551 nan 8.250 nan 0.000 0.496 207 Q N 0.506 120.301 119.800 -0.009 0.000 2.295 207 Q HA 0.273 4.421 4.340 -0.321 0.000 0.268 207 Q C -2.730 173.221 176.000 -0.082 0.000 1.010 207 Q CA -1.834 53.933 55.803 -0.061 0.000 0.856 207 Q CB 2.747 31.409 28.738 -0.126 0.000 1.349 207 Q HN -0.041 nan 8.270 nan 0.000 0.412 208 P HA 0.234 nan 4.420 nan 0.000 0.281 208 P C -0.715 176.542 177.300 -0.072 0.000 1.264 208 P CA -0.264 62.788 63.100 -0.079 0.000 0.824 208 P CB 1.080 32.742 31.700 -0.062 0.000 1.092 209 K N -0.503 119.857 120.400 -0.066 0.000 3.274 209 K HA -0.172 3.955 4.320 -0.321 0.000 0.300 209 K C 1.386 178.005 176.600 0.031 0.000 1.230 209 K CA 0.219 56.502 56.287 -0.006 0.000 0.884 209 K CB -1.798 30.711 32.500 0.014 0.000 1.242 209 K HN 0.371 nan 8.250 nan 0.000 0.467 210 L N -0.122 121.084 121.223 -0.029 0.000 2.043 210 L HA -0.250 3.898 4.340 -0.321 0.000 0.212 210 L C 2.311 179.256 176.870 0.126 0.000 1.075 210 L CA 1.830 56.691 54.840 0.036 0.000 0.752 210 L CB -0.345 41.686 42.059 -0.046 0.000 0.891 210 L HN 0.337 nan 8.230 nan 0.000 0.432 211 L N -0.846 120.406 121.223 0.048 0.000 2.044 211 L HA -0.205 3.943 4.340 -0.321 0.000 0.205 211 L C 2.516 179.381 176.870 -0.009 0.000 1.075 211 L CA 1.785 56.639 54.840 0.024 0.000 0.747 211 L CB -0.722 41.356 42.059 0.032 0.000 0.903 211 L HN 0.202 nan 8.230 nan 0.000 0.435 212 H N -0.502 118.532 119.070 -0.059 0.000 2.319 212 H HA -0.222 4.141 4.556 -0.321 0.000 0.297 212 H C 2.233 177.512 175.328 -0.083 0.000 1.097 212 H CA 2.455 58.461 56.048 -0.071 0.000 1.285 212 H CB 0.031 29.767 29.762 -0.044 0.000 1.368 212 H HN 0.496 nan 8.280 nan 0.000 0.495 213 Q N -0.680 119.122 119.800 0.002 0.000 2.135 213 Q HA -0.136 4.012 4.340 -0.321 0.000 0.204 213 Q C 2.540 178.454 176.000 -0.143 0.000 0.981 213 Q CA 1.669 57.445 55.803 -0.044 0.000 0.856 213 Q CB -0.005 28.776 28.738 0.070 0.000 0.902 213 Q HN 0.365 nan 8.270 nan 0.000 0.425 214 V N -0.053 119.748 119.914 -0.190 0.000 2.307 214 V HA -0.219 3.709 4.120 -0.321 0.000 0.245 214 V C 2.230 178.152 176.094 -0.287 0.000 1.045 214 V CA 1.326 63.456 62.300 -0.284 0.000 1.024 214 V CB -0.372 31.229 31.823 -0.369 0.000 0.651 214 V HN 0.180 nan 8.190 nan 0.000 0.449 215 V N -0.123 119.575 119.914 -0.360 0.000 2.287 215 V HA -0.338 3.589 4.120 -0.321 0.000 0.248 215 V C 2.441 178.311 176.094 -0.373 0.000 1.053 215 V CA 2.489 64.494 62.300 -0.491 0.000 1.027 215 V CB -0.604 30.823 31.823 -0.660 0.000 0.646 215 V HN 0.654 nan 8.190 nan 0.000 0.447 216 E N -0.280 119.686 120.200 -0.390 0.000 2.070 216 E HA -0.354 3.803 4.350 -0.321 0.000 0.197 216 E C 2.253 178.735 176.600 -0.197 0.000 1.004 216 E CA 1.942 58.156 56.400 -0.309 0.000 0.805 216 E CB -0.107 29.389 29.700 -0.339 0.000 0.744 216 E HN 0.610 nan 8.360 nan 0.000 0.451 217 Q N 0.475 120.170 119.800 -0.175 0.000 2.119 217 Q HA -0.105 4.043 4.340 -0.321 0.000 0.201 217 Q C 2.031 177.963 176.000 -0.114 0.000 0.972 217 Q CA 1.383 57.110 55.803 -0.128 0.000 0.847 217 Q CB -0.191 28.479 28.738 -0.114 0.000 0.903 217 Q HN 0.390 nan 8.270 nan 0.000 0.433 218 L N -0.106 121.048 121.223 -0.116 0.000 2.291 218 L HA -0.137 4.010 4.340 -0.321 0.000 0.214 218 L C 2.348 179.214 176.870 -0.007 0.000 1.120 218 L CA 1.056 55.883 54.840 -0.022 0.000 0.799 218 L CB -0.246 41.830 42.059 0.028 0.000 0.925 218 L HN 0.336 nan 8.230 nan 0.000 0.446 219 Q N -0.291 119.454 119.800 -0.091 0.000 2.163 219 Q HA -0.171 3.977 4.340 -0.321 0.000 0.198 219 Q C 2.100 177.989 176.000 -0.185 0.000 0.954 219 Q CA 0.768 56.516 55.803 -0.092 0.000 0.851 219 Q CB 0.013 28.694 28.738 -0.095 0.000 0.928 219 Q HN 0.326 nan 8.270 nan 0.000 0.459 220 K N 1.185 121.475 120.400 -0.184 0.000 2.152 220 K HA -0.122 4.006 4.320 -0.321 0.000 0.206 220 K C 1.591 177.987 176.600 -0.340 0.000 1.048 220 K CA 1.484 57.629 56.287 -0.235 0.000 0.933 220 K CB 0.136 32.552 32.500 -0.140 0.000 0.721 220 K HN 0.228 nan 8.250 nan 0.000 0.447 221 V N -2.383 117.407 119.914 -0.206 0.000 3.514 221 V HA 0.123 4.051 4.120 -0.321 0.000 0.301 221 V C -0.248 175.853 176.094 0.011 0.000 1.346 221 V CA -0.126 62.114 62.300 -0.100 0.000 1.156 221 V CB -0.821 30.993 31.823 -0.016 0.000 1.029 221 V HN 0.378 nan 8.190 nan 0.000 0.428 222 H N -2.050 117.064 119.070 0.073 0.000 2.899 222 H HA -0.246 4.117 4.556 -0.321 0.000 0.282 222 H C 0.796 176.191 175.328 0.111 0.000 1.198 222 H CA 1.399 57.494 56.048 0.078 0.000 1.140 222 H CB -1.893 27.908 29.762 0.065 0.000 1.317 222 H HN 0.666 nan 8.280 nan 0.000 0.375 223 F N 0.718 120.682 119.950 0.024 0.000 2.220 223 F HA 0.242 4.575 4.527 -0.322 0.000 0.290 223 F C 1.357 177.162 175.800 0.009 0.000 1.080 223 F CA 0.411 58.410 58.000 -0.002 0.000 1.318 223 F CB 0.361 39.336 39.000 -0.043 0.000 1.063 223 F HN 0.059 nan 8.300 nan 0.000 0.498 224 I N 1.543 122.088 120.570 -0.042 0.000 2.352 224 I HA 0.073 4.050 4.170 -0.321 0.000 0.290 224 I C 1.183 177.311 176.117 0.020 0.000 1.036 224 I CA 0.348 61.602 61.300 -0.078 0.000 1.336 224 I CB 1.370 39.370 38.000 -0.000 0.000 1.407 224 I HN 0.249 nan 8.210 nan 0.000 0.497 225 T N 0.351 114.933 114.554 0.048 0.000 3.000 225 T HA 0.251 4.409 4.350 -0.321 0.000 0.248 225 T C 0.155 174.973 174.700 0.197 0.000 1.034 225 T CA 0.026 62.215 62.100 0.149 0.000 1.060 225 T CB 0.152 69.154 68.868 0.223 0.000 0.983 225 T HN 0.515 nan 8.240 nan 0.000 0.482 226 D N -0.121 120.402 120.400 0.205 0.000 2.583 226 D HA 0.577 5.025 4.640 -0.321 0.000 0.248 226 D C -1.426 175.021 176.300 0.245 0.000 1.209 226 D CA -0.540 53.604 54.000 0.240 0.000 0.848 226 D CB 1.997 42.970 40.800 0.289 0.000 1.431 226 D HN -0.041 nan 8.370 nan 0.000 0.436 227 T N 0.898 115.603 114.554 0.253 0.000 2.840 227 T HA 0.321 4.478 4.350 -0.321 0.000 0.287 227 T C 0.776 175.537 174.700 0.102 0.000 0.991 227 T CA -0.505 61.703 62.100 0.180 0.000 0.964 227 T CB 1.044 70.099 68.868 0.311 0.000 0.954 227 T HN 0.242 nan 8.240 nan 0.000 0.438 228 L N 1.863 122.991 121.223 -0.159 0.000 2.168 228 L HA 0.235 4.383 4.340 -0.321 0.000 0.203 228 L C 1.086 177.906 176.870 -0.084 0.000 1.078 228 L CA 0.331 55.021 54.840 -0.251 0.000 0.780 228 L CB 0.116 41.795 42.059 -0.633 0.000 0.939 228 L HN 0.725 nan 8.230 nan 0.000 0.451 229 S N -0.936 114.683 115.700 -0.136 0.000 2.552 229 S HA 0.525 4.803 4.470 -0.321 0.000 0.272 229 S C -0.964 173.620 174.600 -0.027 0.000 1.150 229 S CA -0.905 57.284 58.200 -0.019 0.000 0.849 229 S CB 2.708 65.916 63.200 0.014 0.000 1.113 229 S HN 0.121 nan 8.310 nan 0.000 0.458 230 K N 0.814 121.269 120.400 0.091 0.000 2.550 230 K HA 0.648 4.776 4.320 -0.321 0.000 0.252 230 K C -0.403 176.284 176.600 0.146 0.000 0.943 230 K CA -0.387 56.018 56.287 0.197 0.000 0.806 230 K CB 1.503 34.211 32.500 0.348 0.000 1.289 230 K HN 1.085 nan 8.250 nan 0.000 0.435 231 G N 1.353 110.237 108.800 0.140 0.000 3.022 231 G HA2 0.205 3.973 3.960 -0.321 0.000 0.284 231 G HA3 0.205 3.973 3.960 -0.321 0.000 0.284 231 G C -0.093 174.852 174.900 0.074 0.000 1.375 231 G CA -0.533 44.619 45.100 0.088 0.000 0.902 231 G HN 0.613 nan 8.290 nan 0.000 0.538 232 E N -0.645 119.571 120.200 0.026 0.000 2.204 232 E HA -0.133 4.024 4.350 -0.321 0.000 0.195 232 E C 2.072 178.647 176.600 -0.041 0.000 0.990 232 E CA 1.925 58.309 56.400 -0.025 0.000 0.821 232 E CB 0.037 29.698 29.700 -0.066 0.000 0.750 232 E HN 0.563 nan 8.360 nan 0.000 0.477 233 T N -2.700 111.865 114.554 0.018 0.000 2.986 233 T HA 0.196 4.353 4.350 -0.321 0.000 0.264 233 T C 0.508 175.269 174.700 0.101 0.000 0.964 233 T CA -0.397 61.732 62.100 0.048 0.000 0.895 233 T CB 0.587 69.514 68.868 0.098 0.000 1.163 233 T HN -0.127 nan 8.240 nan 0.000 0.517 234 K N 0.415 120.884 120.400 0.115 0.000 2.471 234 K HA 0.579 4.706 4.320 -0.321 0.000 0.252 234 K C -2.103 174.615 176.600 0.197 0.000 0.938 234 K CA -1.051 55.319 56.287 0.140 0.000 0.796 234 K CB 1.691 34.250 32.500 0.098 0.000 1.161 234 K HN 0.133 nan 8.250 nan 0.000 0.425 235 F N 5.000 124.992 119.950 0.070 0.000 2.469 235 F HA 0.522 4.856 4.527 -0.322 0.000 0.332 235 F C -1.092 174.747 175.800 0.064 0.000 1.103 235 F CA -0.805 57.231 58.000 0.061 0.000 0.979 235 F CB 1.542 40.572 39.000 0.050 0.000 1.137 235 F HN 0.508 nan 8.300 nan 0.000 0.463 236 M N 6.593 125.685 119.600 -0.847 0.000 2.106 236 M HA 0.616 4.904 4.480 -0.321 0.000 0.288 236 M C -0.949 174.748 176.300 -1.005 0.000 0.941 236 M CA -0.095 54.813 55.300 -0.653 0.000 0.934 236 M CB 1.032 33.453 32.600 -0.299 0.000 1.551 236 M HN 0.855 nan 8.290 nan 0.000 0.437 237 G N 2.716 111.005 108.800 -0.852 0.000 2.871 237 G HA2 0.724 4.491 3.960 -0.321 0.000 0.282 237 G HA3 0.724 4.491 3.960 -0.321 0.000 0.282 237 G C -1.883 172.922 174.900 -0.158 0.000 1.212 237 G CA -0.458 44.348 45.100 -0.490 0.000 0.812 237 G HN 0.506 nan 8.290 nan 0.000 0.547 238 V N -0.223 119.694 119.914 0.004 0.000 2.823 238 V HA 0.672 4.600 4.120 -0.321 0.000 0.312 238 V C 0.049 176.082 176.094 -0.100 0.000 1.072 238 V CA -0.530 61.754 62.300 -0.027 0.000 0.937 238 V CB 0.991 32.839 31.823 0.042 0.000 1.013 238 V HN 1.417 nan 8.190 nan 0.000 0.430 239 C N 2.388 121.531 119.300 -0.263 0.000 3.236 239 C HA 0.956 5.223 4.460 -0.321 0.000 0.312 239 C C -0.995 173.666 174.990 -0.549 0.000 1.374 239 C CA -0.625 58.043 59.018 -0.584 0.000 1.455 239 C CB 1.619 28.674 27.740 -1.143 0.000 1.834 239 C HN 1.066 nan 8.230 nan 0.000 0.460 240 Q N 0.899 120.312 119.800 -0.646 0.000 2.327 240 Q HA 0.540 4.687 4.340 -0.321 0.000 0.265 240 Q C -1.812 174.110 176.000 -0.131 0.000 0.993 240 Q CA -0.537 55.026 55.803 -0.399 0.000 0.885 240 Q CB 1.644 30.042 28.738 -0.567 0.000 1.379 240 Q HN 0.901 nan 8.270 nan 0.000 0.408 241 L N 4.794 125.990 121.223 -0.045 0.000 2.461 241 L HA 0.379 4.526 4.340 -0.321 0.000 0.272 241 L C -1.838 175.124 176.870 0.155 0.000 1.197 241 L CA -1.486 53.375 54.840 0.035 0.000 0.836 241 L CB 0.351 42.167 42.059 -0.405 0.000 1.105 241 L HN 0.553 nan 8.230 nan 0.000 0.477 242 P HA 0.127 nan 4.420 nan 0.000 0.279 242 P C -1.068 176.374 177.300 0.237 0.000 1.239 242 P CA -0.469 62.731 63.100 0.166 0.000 0.789 242 P CB 1.428 33.202 31.700 0.122 0.000 0.933 243 S N 2.080 117.876 115.700 0.159 0.000 2.651 243 S HA 0.485 4.763 4.470 -0.321 0.000 0.291 243 S C 0.115 174.742 174.600 0.045 0.000 1.141 243 S CA -0.773 57.479 58.200 0.087 0.000 1.027 243 S CB 1.493 64.672 63.200 -0.035 0.000 1.043 243 S HN 0.278 nan 8.310 nan 0.000 0.530 244 K N 0.702 121.112 120.400 0.017 0.000 2.155 244 K HA 0.303 4.430 4.320 -0.321 0.000 0.237 244 K C -0.120 176.477 176.600 -0.006 0.000 1.040 244 K CA -0.859 55.436 56.287 0.012 0.000 0.912 244 K CB 0.164 32.671 32.500 0.012 0.000 1.137 244 K HN 0.550 nan 8.250 nan 0.000 0.498 245 N N 2.308 121.007 118.700 -0.002 0.000 2.454 245 N HA -0.063 4.485 4.740 -0.321 0.000 0.260 245 N C -0.420 175.081 175.510 -0.015 0.000 1.218 245 N CA 0.778 53.824 53.050 -0.007 0.000 0.904 245 N CB 0.395 38.881 38.487 -0.002 0.000 1.065 245 N HN 0.535 nan 8.380 nan 0.000 0.462 246 D N -0.568 119.822 120.400 -0.017 0.000 2.978 246 D HA -0.183 4.265 4.640 -0.321 0.000 0.205 246 D C -0.568 175.712 176.300 -0.034 0.000 1.093 246 D CA 1.284 55.271 54.000 -0.021 0.000 1.006 246 D CB -0.732 40.058 40.800 -0.016 0.000 1.116 246 D HN 0.671 nan 8.370 nan 0.000 0.419 247 E N 0.577 120.749 120.200 -0.046 0.000 2.283 247 E HA 0.475 4.632 4.350 -0.321 0.000 0.278 247 E C 0.811 177.351 176.600 -0.100 0.000 1.027 247 E CA -0.141 56.212 56.400 -0.079 0.000 0.843 247 E CB 0.729 30.371 29.700 -0.097 0.000 1.062 247 E HN 0.310 nan 8.360 nan 0.000 0.401 248 K N 3.204 123.536 120.400 -0.112 0.000 2.489 248 K HA -0.012 4.116 4.320 -0.321 0.000 0.278 248 K C 0.386 176.884 176.600 -0.171 0.000 1.000 248 K CA 0.106 56.329 56.287 -0.107 0.000 1.012 248 K CB -0.391 32.053 32.500 -0.093 0.000 0.903 248 K HN 0.630 nan 8.250 nan 0.000 0.485 249 E N 0.591 120.729 120.200 -0.103 0.000 2.392 249 E HA 0.253 4.411 4.350 -0.321 0.000 0.259 249 E C -0.738 175.798 176.600 -0.108 0.000 1.108 249 E CA -0.641 55.698 56.400 -0.102 0.000 0.916 249 E CB 0.263 29.959 29.700 -0.008 0.000 0.989 249 E HN 0.534 nan 8.360 nan 0.000 0.432 250 Y N 0.628 120.910 120.300 -0.031 0.000 2.357 250 Y HA 0.176 4.534 4.550 -0.319 0.000 0.340 250 Y C -1.775 174.096 175.900 -0.048 0.000 1.260 250 Y CA -1.936 56.144 58.100 -0.033 0.000 1.425 250 Y CB 0.042 38.477 38.460 -0.042 0.000 1.326 250 Y HN 0.443 nan 8.280 nan 0.000 0.580 251 P HA 0.073 nan 4.420 nan 0.000 0.272 251 P C -1.173 176.159 177.300 0.054 0.000 1.230 251 P CA -0.071 63.108 63.100 0.132 0.000 0.788 251 P CB 0.436 32.212 31.700 0.126 0.000 0.949 252 H N 1.190 120.246 119.070 -0.024 0.000 2.629 252 H HA 0.361 4.724 4.556 -0.321 0.000 0.357 252 H C 0.523 175.834 175.328 -0.029 0.000 1.121 252 H CA 0.448 56.399 56.048 -0.162 0.000 1.406 252 H CB 0.497 29.901 29.762 -0.597 0.000 1.456 252 H HN 0.141 nan 8.280 nan 0.000 0.579 253 R N 2.114 122.601 120.500 -0.022 0.000 2.803 253 R HA 0.431 4.578 4.340 -0.321 0.000 0.276 253 R C -0.162 176.000 176.300 -0.230 0.000 0.978 253 R CA -1.082 54.966 56.100 -0.086 0.000 0.939 253 R CB 1.573 31.794 30.300 -0.131 0.000 1.179 253 R HN 0.537 nan 8.270 nan 0.000 0.472 254 R N 1.431 121.663 120.500 -0.446 0.000 2.390 254 R HA 0.396 4.544 4.340 -0.321 0.000 0.291 254 R C -0.025 176.115 176.300 -0.267 0.000 1.070 254 R CA -0.288 55.502 56.100 -0.518 0.000 1.014 254 R CB 0.673 30.554 30.300 -0.698 0.000 1.007 254 R HN 0.624 nan 8.270 nan 0.000 0.466 255 I N 2.167 122.627 120.570 -0.184 0.000 2.582 255 I HA 0.273 4.250 4.170 -0.321 0.000 0.292 255 I C -1.314 174.800 176.117 -0.005 0.000 1.066 255 I CA -0.637 60.629 61.300 -0.058 0.000 1.053 255 I CB 2.241 40.260 38.000 0.032 0.000 1.241 255 I HN 0.419 nan 8.210 nan 0.000 0.421 256 D N 8.600 129.037 120.400 0.061 0.000 2.502 256 D HA 0.523 4.971 4.640 -0.321 0.000 0.249 256 D C -0.723 175.770 176.300 0.321 0.000 1.092 256 D CA 0.019 54.119 54.000 0.166 0.000 0.839 256 D CB 2.733 43.652 40.800 0.199 0.000 1.264 256 D HN 0.373 nan 8.370 nan 0.000 0.511 257 I N 1.791 122.583 120.570 0.371 0.000 2.447 257 I HA 0.287 4.265 4.170 -0.321 0.000 0.287 257 I C -0.264 176.018 176.117 0.275 0.000 1.023 257 I CA -0.800 60.709 61.300 0.348 0.000 1.083 257 I CB 1.874 40.050 38.000 0.293 0.000 1.245 257 I HN -0.072 nan 8.210 nan 0.000 0.434 258 R N 5.886 126.506 120.500 0.201 0.000 2.360 258 R HA 0.507 4.654 4.340 -0.321 0.000 0.318 258 R C -1.556 174.802 176.300 0.098 0.000 0.950 258 R CA -0.645 55.469 56.100 0.024 0.000 0.837 258 R CB 1.108 31.160 30.300 -0.413 0.000 1.165 258 R HN 0.544 nan 8.270 nan 0.000 0.458 259 L N 5.973 127.286 121.223 0.150 0.000 2.281 259 L HA 0.535 4.683 4.340 -0.321 0.000 0.285 259 L C -0.973 176.114 176.870 0.361 0.000 1.074 259 L CA 0.210 55.193 54.840 0.238 0.000 0.817 259 L CB 0.405 42.566 42.059 0.170 0.000 1.168 259 L HN 0.704 nan 8.230 nan 0.000 0.434 260 I N 6.352 127.155 120.570 0.389 0.000 2.608 260 I HA 0.413 4.390 4.170 -0.321 0.000 0.295 260 I C -2.203 174.032 176.117 0.198 0.000 1.049 260 I CA -2.308 59.204 61.300 0.355 0.000 1.063 260 I CB 2.493 40.619 38.000 0.210 0.000 1.248 260 I HN 0.493 nan 8.210 nan 0.000 0.424 261 P HA -0.038 nan 4.420 nan 0.000 0.261 261 P C 0.218 177.436 177.300 -0.136 0.000 1.183 261 P CA 0.140 62.914 63.100 -0.543 0.000 0.761 261 P CB 0.570 31.919 31.700 -0.586 0.000 0.785 262 K N 4.956 125.304 120.400 -0.087 0.000 2.059 262 K HA -0.241 3.887 4.320 -0.321 0.000 0.212 262 K C 1.271 177.866 176.600 -0.009 0.000 1.050 262 K CA 2.284 58.569 56.287 -0.004 0.000 0.927 262 K CB -0.548 31.943 32.500 -0.014 0.000 0.714 262 K HN 0.505 nan 8.250 nan 0.000 0.447 263 D N -0.467 119.911 120.400 -0.037 0.000 2.371 263 D HA -0.153 4.294 4.640 -0.321 0.000 0.221 263 D C 0.463 176.788 176.300 0.042 0.000 0.986 263 D CA 0.755 54.755 54.000 0.000 0.000 0.899 263 D CB 0.005 40.797 40.800 -0.013 0.000 0.902 263 D HN 0.452 nan 8.370 nan 0.000 0.530 264 Q N -0.718 119.106 119.800 0.041 0.000 2.182 264 Q HA 0.074 4.222 4.340 -0.321 0.000 0.270 264 Q C 0.359 176.416 176.000 0.096 0.000 0.861 264 Q CA -0.540 55.317 55.803 0.091 0.000 1.098 264 Q CB 0.314 29.114 28.738 0.104 0.000 1.188 264 Q HN 0.225 nan 8.270 nan 0.000 0.464 265 Y N 0.137 120.389 120.300 -0.080 0.000 2.097 265 Y HA -0.356 4.007 4.550 -0.313 0.000 0.282 265 Y C 1.204 177.061 175.900 -0.072 0.000 1.152 265 Y CA 1.974 59.990 58.100 -0.140 0.000 1.136 265 Y CB -0.093 38.162 38.460 -0.343 0.000 0.975 265 Y HN 0.189 nan 8.280 nan 0.000 0.498 266 Y N -0.934 119.365 120.300 -0.001 0.000 2.151 266 Y HA -0.293 4.062 4.550 -0.325 0.000 0.284 266 Y C 2.957 178.842 175.900 -0.025 0.000 1.166 266 Y CA 1.487 59.553 58.100 -0.056 0.000 1.163 266 Y CB -1.411 37.127 38.460 0.130 0.000 0.974 266 Y HN 0.238 nan 8.280 nan 0.000 0.511 267 C N -0.512 118.890 119.300 0.170 0.000 2.440 267 C HA -0.051 4.216 4.460 -0.321 0.000 0.278 267 C C 3.021 178.059 174.990 0.079 0.000 1.295 267 C CA 1.110 60.205 59.018 0.128 0.000 1.738 267 C CB -1.502 26.302 27.740 0.108 0.000 1.987 267 C HN 0.757 nan 8.230 nan 0.000 0.492 268 G N -0.408 108.402 108.800 0.017 0.000 2.404 268 G HA2 -0.174 3.593 3.960 -0.321 0.000 0.215 268 G HA3 -0.174 3.593 3.960 -0.321 0.000 0.215 268 G C 1.779 176.715 174.900 0.060 0.000 1.174 268 G CA 1.065 46.183 45.100 0.030 0.000 0.780 268 G HN 0.390 nan 8.290 nan 0.000 0.537 269 V N 0.421 120.237 119.914 -0.163 0.000 2.626 269 V HA -0.034 3.894 4.120 -0.321 0.000 0.252 269 V C 2.619 178.758 176.094 0.075 0.000 1.067 269 V CA 1.725 63.957 62.300 -0.113 0.000 1.081 269 V CB -0.069 31.470 31.823 -0.473 0.000 0.686 269 V HN 0.326 nan 8.190 nan 0.000 0.468 270 L N 0.024 121.325 121.223 0.130 0.000 1.976 270 L HA -0.136 4.011 4.340 -0.321 0.000 0.209 270 L C 2.300 179.316 176.870 0.243 0.000 1.071 270 L CA 2.923 57.903 54.840 0.233 0.000 0.746 270 L CB -1.305 40.910 42.059 0.260 0.000 0.890 270 L HN 0.566 nan 8.230 nan 0.000 0.432 271 Y N -0.526 119.848 120.300 0.124 0.000 2.053 271 Y HA -0.336 4.021 4.550 -0.321 0.000 0.277 271 Y C 2.275 178.322 175.900 0.245 0.000 1.159 271 Y CA 2.148 60.325 58.100 0.129 0.000 1.125 271 Y CB -1.107 37.361 38.460 0.014 0.000 0.969 271 Y HN 0.225 nan 8.280 nan 0.000 0.492 272 F N 0.927 120.580 119.950 -0.495 0.000 2.451 272 F HA -0.093 4.237 4.527 -0.328 0.000 0.299 272 F C 2.277 177.931 175.800 -0.244 0.000 1.101 272 F CA 1.587 59.259 58.000 -0.547 0.000 1.436 272 F CB -0.917 37.958 39.000 -0.209 0.000 1.074 272 F HN 0.146 nan 8.300 nan 0.000 0.553 273 T N -0.654 113.905 114.554 0.008 0.000 2.978 273 T HA 0.242 4.400 4.350 -0.321 0.000 0.262 273 T C 1.371 176.037 174.700 -0.057 0.000 1.063 273 T CA 0.794 62.878 62.100 -0.027 0.000 1.140 273 T CB -0.727 68.155 68.868 0.024 0.000 0.886 273 T HN 0.480 nan 8.240 nan 0.000 0.470 274 G N 1.674 110.477 108.800 0.004 0.000 2.575 274 G HA2 -0.278 3.490 3.960 -0.321 0.000 0.267 274 G HA3 -0.278 3.490 3.960 -0.321 0.000 0.267 274 G C 0.396 175.317 174.900 0.034 0.000 1.264 274 G CA -0.013 45.129 45.100 0.070 0.000 0.935 274 G HN 0.984 nan 8.290 nan 0.000 0.568 275 S N 0.295 116.034 115.700 0.066 0.000 2.617 275 S HA 0.361 4.639 4.470 -0.321 0.000 0.255 275 S C 1.602 176.305 174.600 0.173 0.000 1.318 275 S CA 1.017 59.274 58.200 0.096 0.000 0.978 275 S CB 0.930 64.178 63.200 0.079 0.000 0.961 275 S HN 1.366 nan 8.310 nan 0.000 0.582 276 D N 0.611 121.081 120.400 0.116 0.000 2.144 276 D HA -0.151 4.297 4.640 -0.321 0.000 0.200 276 D C 1.810 178.190 176.300 0.133 0.000 0.978 276 D CA 1.259 55.336 54.000 0.128 0.000 0.833 276 D CB -0.600 40.266 40.800 0.109 0.000 0.961 276 D HN 0.602 nan 8.370 nan 0.000 0.470 277 I N -0.450 120.194 120.570 0.123 0.000 2.353 277 I HA -0.131 3.846 4.170 -0.321 0.000 0.248 277 I C 2.380 178.579 176.117 0.137 0.000 1.119 277 I CA 0.594 61.954 61.300 0.099 0.000 1.417 277 I CB -0.339 37.704 38.000 0.072 0.000 1.078 277 I HN -0.121 nan 8.210 nan 0.000 0.421 278 F N 2.520 122.506 119.950 0.060 0.000 2.095 278 F HA -0.267 4.121 4.527 -0.231 0.000 0.298 278 F C 2.266 178.135 175.800 0.115 0.000 1.104 278 F CA 1.812 59.867 58.000 0.092 0.000 1.232 278 F CB -0.331 38.716 39.000 0.079 0.000 0.987 278 F HN 0.054 nan 8.300 nan 0.000 0.475 279 N N 0.951 119.748 118.700 0.162 0.000 2.069 279 N HA -0.182 4.366 4.740 -0.321 0.000 0.191 279 N C 1.724 177.211 175.510 -0.040 0.000 1.031 279 N CA 1.712 54.795 53.050 0.055 0.000 0.852 279 N CB -0.423 38.177 38.487 0.187 0.000 1.018 279 N HN 0.382 nan 8.380 nan 0.000 0.423 280 K N 0.381 120.789 120.400 0.013 0.000 2.057 280 K HA -0.009 4.119 4.320 -0.321 0.000 0.207 280 K C 1.489 178.067 176.600 -0.036 0.000 1.049 280 K CA 0.918 57.207 56.287 0.004 0.000 0.931 280 K CB -0.044 32.475 32.500 0.033 0.000 0.714 280 K HN 0.203 nan 8.250 nan 0.000 0.440 281 N N 0.906 119.577 118.700 -0.049 0.000 2.142 281 N HA -0.141 4.406 4.740 -0.321 0.000 0.186 281 N C 1.754 177.212 175.510 -0.086 0.000 1.023 281 N CA 1.108 54.147 53.050 -0.018 0.000 0.852 281 N CB -0.119 38.393 38.487 0.042 0.000 0.998 281 N HN 0.186 nan 8.380 nan 0.000 0.424 282 M N 1.002 120.428 119.600 -0.289 0.000 2.086 282 M HA -0.101 4.186 4.480 -0.321 0.000 0.261 282 M C 1.972 178.014 176.300 -0.431 0.000 1.067 282 M CA 1.475 56.424 55.300 -0.584 0.000 1.116 282 M CB 0.087 32.251 32.600 -0.727 0.000 1.348 282 M HN -0.011 nan 8.290 nan 0.000 0.407 283 R N -0.080 120.270 120.500 -0.250 0.000 2.120 283 R HA -0.091 4.057 4.340 -0.321 0.000 0.234 283 R C 2.253 178.474 176.300 -0.131 0.000 1.123 283 R CA 1.332 57.333 56.100 -0.164 0.000 0.975 283 R CB -0.548 29.700 30.300 -0.087 0.000 0.866 283 R HN 0.498 nan 8.270 nan 0.000 0.446 284 A N 0.483 123.244 122.820 -0.099 0.000 1.855 284 A HA -0.231 3.897 4.320 -0.321 0.000 0.215 284 A C 1.931 179.473 177.584 -0.071 0.000 1.191 284 A CA 1.750 53.753 52.037 -0.057 0.000 0.613 284 A CB -0.808 18.183 19.000 -0.015 0.000 0.829 284 A HN 0.403 nan 8.150 nan 0.000 0.442 285 H N 0.242 119.192 119.070 -0.200 0.000 2.390 285 H HA -0.071 4.297 4.556 -0.314 0.000 0.298 285 H C 2.109 177.279 175.328 -0.262 0.000 1.106 285 H CA 1.988 57.890 56.048 -0.243 0.000 1.297 285 H CB -0.300 29.187 29.762 -0.458 0.000 1.375 285 H HN 0.401 nan 8.280 nan 0.000 0.509 286 A N 0.676 123.299 122.820 -0.328 0.000 1.865 286 A HA -0.160 3.967 4.320 -0.321 0.000 0.217 286 A C 2.612 180.133 177.584 -0.105 0.000 1.191 286 A CA 1.743 53.631 52.037 -0.249 0.000 0.623 286 A CB -1.044 17.843 19.000 -0.189 0.000 0.826 286 A HN 0.486 nan 8.150 nan 0.000 0.444 287 L N -0.741 120.421 121.223 -0.102 0.000 2.013 287 L HA -0.269 3.878 4.340 -0.321 0.000 0.212 287 L C 2.644 179.459 176.870 -0.091 0.000 1.073 287 L CA 1.991 56.786 54.840 -0.075 0.000 0.753 287 L CB -0.767 41.252 42.059 -0.066 0.000 0.890 287 L HN 0.493 nan 8.230 nan 0.000 0.432 288 E N -0.106 120.017 120.200 -0.128 0.000 2.118 288 E HA -0.208 3.949 4.350 -0.321 0.000 0.195 288 E C 1.752 178.274 176.600 -0.131 0.000 0.992 288 E CA 0.916 57.240 56.400 -0.126 0.000 0.804 288 E CB 0.026 29.642 29.700 -0.139 0.000 0.741 288 E HN 0.262 nan 8.360 nan 0.000 0.458 289 K N -0.430 119.869 120.400 -0.169 0.000 2.487 289 K HA 0.047 4.175 4.320 -0.321 0.000 0.192 289 K C 0.840 177.501 176.600 0.103 0.000 1.027 289 K CA 0.686 56.962 56.287 -0.019 0.000 1.054 289 K CB 0.636 33.099 32.500 -0.062 0.000 0.824 289 K HN 0.287 nan 8.250 nan 0.000 0.510 290 G N 1.259 110.031 108.800 -0.047 0.000 2.171 290 G HA2 -0.245 3.523 3.960 -0.321 0.000 0.238 290 G HA3 -0.245 3.523 3.960 -0.321 0.000 0.238 290 G C -0.302 174.286 174.900 -0.521 0.000 1.039 290 G CA -0.210 44.734 45.100 -0.260 0.000 0.759 290 G HN 0.193 nan 8.290 nan 0.000 0.501 291 F N -1.119 118.747 119.950 -0.141 0.000 2.620 291 F HA 0.829 5.172 4.527 -0.307 0.000 0.320 291 F C 0.312 176.029 175.800 -0.139 0.000 1.069 291 F CA -0.540 57.373 58.000 -0.145 0.000 0.953 291 F CB 2.336 41.236 39.000 -0.166 0.000 1.322 291 F HN 0.076 nan 8.300 nan 0.000 0.479 292 T N 2.533 117.129 114.554 0.070 0.000 2.881 292 T HA 0.759 4.916 4.350 -0.321 0.000 0.290 292 T C -1.222 173.476 174.700 -0.003 0.000 1.000 292 T CA -0.358 61.744 62.100 0.003 0.000 0.978 292 T CB 0.499 69.354 68.868 -0.021 0.000 0.997 292 T HN 0.453 nan 8.240 nan 0.000 0.443 293 I N 5.550 126.101 120.570 -0.031 0.000 2.465 293 I HA 0.495 4.473 4.170 -0.321 0.000 0.291 293 I C -0.263 175.828 176.117 -0.043 0.000 1.014 293 I CA -0.972 60.305 61.300 -0.039 0.000 1.093 293 I CB 1.961 39.919 38.000 -0.070 0.000 1.267 293 I HN 0.725 nan 8.210 nan 0.000 0.431 294 N N 4.287 122.958 118.700 -0.048 0.000 3.167 294 N HA 0.218 4.766 4.740 -0.321 0.000 0.323 294 N C 0.249 175.646 175.510 -0.190 0.000 1.478 294 N CA -0.857 52.120 53.050 -0.121 0.000 0.753 294 N CB 0.351 38.776 38.487 -0.102 0.000 1.721 294 N HN 0.521 nan 8.380 nan 0.000 0.618 295 E N -1.012 118.906 120.200 -0.470 0.000 2.516 295 E HA -0.101 4.056 4.350 -0.321 0.000 0.199 295 E C -0.037 176.316 176.600 -0.411 0.000 1.069 295 E CA 0.961 57.051 56.400 -0.516 0.000 0.876 295 E CB -0.391 28.736 29.700 -0.956 0.000 0.843 295 E HN 0.663 nan 8.360 nan 0.000 0.530 296 Y N 1.290 121.558 120.300 -0.055 0.000 2.607 296 Y HA 0.170 4.530 4.550 -0.316 0.000 0.276 296 Y C 1.353 177.249 175.900 -0.007 0.000 1.117 296 Y CA 0.636 58.716 58.100 -0.034 0.000 1.273 296 Y CB 0.496 38.927 38.460 -0.048 0.000 1.282 296 Y HN 0.111 nan 8.280 nan 0.000 0.514 297 T N -2.094 112.545 114.554 0.141 0.000 2.739 297 T HA 0.516 4.674 4.350 -0.321 0.000 0.303 297 T C -1.404 173.318 174.700 0.036 0.000 1.389 297 T CA -0.723 61.429 62.100 0.086 0.000 1.001 297 T CB 1.688 70.599 68.868 0.071 0.000 1.436 297 T HN 0.058 nan 8.240 nan 0.000 0.500 298 I N 0.730 121.302 120.570 0.003 0.000 2.418 298 I HA 0.667 4.644 4.170 -0.321 0.000 0.287 298 I C -0.902 175.182 176.117 -0.055 0.000 1.008 298 I CA -0.912 60.364 61.300 -0.040 0.000 1.104 298 I CB 1.092 39.030 38.000 -0.103 0.000 1.264 298 I HN 0.670 nan 8.210 nan 0.000 0.438 299 R N 7.795 128.290 120.500 -0.008 0.000 2.803 299 R HA 0.615 4.762 4.340 -0.321 0.000 0.276 299 R C -2.687 173.591 176.300 -0.037 0.000 0.978 299 R CA -1.763 54.320 56.100 -0.028 0.000 0.939 299 R CB 1.720 31.999 30.300 -0.035 0.000 1.179 299 R HN 0.390 nan 8.270 nan 0.000 0.472 300 P HA 0.175 nan 4.420 nan 0.000 0.279 300 P C -0.853 176.282 177.300 -0.275 0.000 1.252 300 P CA -0.342 62.526 63.100 -0.387 0.000 0.811 300 P CB 0.989 32.473 31.700 -0.358 0.000 1.035 301 L N 1.400 122.425 121.223 -0.330 0.000 2.280 301 L HA 0.440 4.587 4.340 -0.321 0.000 0.287 301 L C 1.348 178.110 176.870 -0.179 0.000 1.023 301 L CA -0.583 54.135 54.840 -0.204 0.000 0.819 301 L CB 1.157 43.109 42.059 -0.179 0.000 1.212 301 L HN 0.477 nan 8.230 nan 0.000 0.420 302 G N 1.624 110.347 108.800 -0.128 0.000 2.684 302 G HA2 0.334 4.102 3.960 -0.321 0.000 0.255 302 G HA3 0.334 4.102 3.960 -0.321 0.000 0.255 302 G C 1.206 176.052 174.900 -0.089 0.000 1.219 302 G CA 0.109 45.147 45.100 -0.103 0.000 0.901 302 G HN 0.591 nan 8.290 nan 0.000 0.548 303 V N -0.411 119.459 119.914 -0.073 0.000 2.282 303 V HA -0.188 3.739 4.120 -0.321 0.000 0.249 303 V C 2.862 178.925 176.094 -0.053 0.000 1.057 303 V CA 3.651 65.915 62.300 -0.060 0.000 1.032 303 V CB -1.233 30.561 31.823 -0.048 0.000 0.645 303 V HN 0.843 nan 8.190 nan 0.000 0.447 304 T N -1.160 113.365 114.554 -0.048 0.000 2.652 304 T HA 0.147 4.304 4.350 -0.321 0.000 0.267 304 T C 1.547 176.220 174.700 -0.045 0.000 1.039 304 T CA 3.249 65.324 62.100 -0.041 0.000 1.153 304 T CB -0.309 68.537 68.868 -0.037 0.000 0.863 304 T HN 1.990 nan 8.240 nan 0.000 0.428 305 G N -0.600 108.168 108.800 -0.054 0.000 2.613 305 G HA2 -0.027 3.740 3.960 -0.321 0.000 0.199 305 G HA3 -0.027 3.740 3.960 -0.321 0.000 0.199 305 G C 0.010 174.877 174.900 -0.055 0.000 0.991 305 G CA 0.003 45.069 45.100 -0.056 0.000 0.756 305 G HN 0.637 nan 8.290 nan 0.000 0.515 306 V N 2.078 121.962 119.914 -0.051 0.000 2.715 306 V HA 0.574 4.502 4.120 -0.321 0.000 0.299 306 V C 1.256 177.316 176.094 -0.057 0.000 1.054 306 V CA 0.115 62.388 62.300 -0.046 0.000 1.077 306 V CB 1.246 33.046 31.823 -0.039 0.000 0.972 306 V HN 0.957 nan 8.190 nan 0.000 0.484 307 A N 3.992 126.783 122.820 -0.049 0.000 2.477 307 A HA 0.598 4.726 4.320 -0.321 0.000 0.246 307 A C 0.847 178.399 177.584 -0.055 0.000 1.078 307 A CA 0.406 52.410 52.037 -0.055 0.000 0.770 307 A CB 0.089 19.066 19.000 -0.038 0.000 1.011 307 A HN 1.101 nan 8.150 nan 0.000 0.494 308 G N 0.571 109.330 108.800 -0.069 0.000 2.509 308 G HA2 0.478 4.245 3.960 -0.321 0.000 0.269 308 G HA3 0.478 4.245 3.960 -0.321 0.000 0.269 308 G C -0.143 174.730 174.900 -0.045 0.000 1.416 308 G CA -0.531 44.533 45.100 -0.061 0.000 1.052 308 G HN 0.727 nan 8.290 nan 0.000 0.542 309 E N 0.311 120.489 120.200 -0.038 0.000 2.374 309 E HA 0.217 4.375 4.350 -0.321 0.000 0.260 309 E C -2.121 174.464 176.600 -0.026 0.000 1.101 309 E CA -1.338 55.047 56.400 -0.026 0.000 0.907 309 E CB 0.701 30.390 29.700 -0.018 0.000 1.014 309 E HN 0.069 nan 8.360 nan 0.000 0.427 310 P HA 0.021 nan 4.420 nan 0.000 0.266 310 P C -0.500 176.792 177.300 -0.013 0.000 1.195 310 P CA 0.397 63.490 63.100 -0.011 0.000 0.768 310 P CB 0.402 32.107 31.700 0.009 0.000 0.838 311 L N 5.039 126.234 121.223 -0.048 0.000 2.343 311 L HA 0.420 4.567 4.340 -0.321 0.000 0.275 311 L C -1.728 175.187 176.870 0.075 0.000 1.056 311 L CA -2.262 52.551 54.840 -0.045 0.000 0.804 311 L CB 0.705 42.555 42.059 -0.349 0.000 1.203 311 L HN 0.271 nan 8.230 nan 0.000 0.440 312 P HA 0.071 nan 4.420 nan 0.000 0.264 312 P C -1.014 176.438 177.300 0.253 0.000 1.193 312 P CA 0.029 63.236 63.100 0.178 0.000 0.763 312 P CB 1.072 32.863 31.700 0.152 0.000 0.810 313 V N 3.334 123.375 119.914 0.212 0.000 2.686 313 V HA 0.231 4.158 4.120 -0.321 0.000 0.306 313 V C -0.103 176.108 176.094 0.196 0.000 1.065 313 V CA -0.190 62.242 62.300 0.220 0.000 0.894 313 V CB 2.095 34.075 31.823 0.262 0.000 1.004 313 V HN 0.443 nan 8.190 nan 0.000 0.424 314 D N 1.915 122.334 120.400 0.032 0.000 2.636 314 D HA 0.393 4.841 4.640 -0.321 0.000 0.270 314 D C -0.091 175.807 176.300 -0.669 0.000 1.430 314 D CA 0.347 54.326 54.000 -0.035 0.000 0.796 314 D CB 0.969 41.786 40.800 0.028 0.000 1.117 314 D HN 0.724 nan 8.370 nan 0.000 0.480 315 S N -1.829 113.210 115.700 -1.101 0.000 2.686 315 S HA 0.130 4.408 4.470 -0.321 0.000 0.273 315 S C 0.262 174.544 174.600 -0.529 0.000 1.060 315 S CA -0.873 56.576 58.200 -1.251 0.000 0.845 315 S CB 1.028 63.892 63.200 -0.560 0.000 1.086 315 S HN -0.102 nan 8.310 nan 0.000 0.461 316 E N 0.913 121.000 120.200 -0.189 0.000 2.072 316 E HA -0.133 4.025 4.350 -0.321 0.000 0.191 316 E C 1.713 178.492 176.600 0.298 0.000 0.985 316 E CA 1.113 57.646 56.400 0.221 0.000 0.801 316 E CB -0.172 29.783 29.700 0.425 0.000 0.750 316 E HN 0.641 nan 8.360 nan 0.000 0.452 317 K N 1.017 121.384 120.400 -0.055 0.000 2.113 317 K HA -0.227 3.901 4.320 -0.321 0.000 0.208 317 K C 1.472 178.122 176.600 0.084 0.000 1.047 317 K CA 1.690 57.933 56.287 -0.073 0.000 0.928 317 K CB 0.049 32.284 32.500 -0.443 0.000 0.716 317 K HN 0.002 nan 8.250 nan 0.000 0.446 318 D N 0.741 121.126 120.400 -0.025 0.000 2.149 318 D HA -0.176 4.272 4.640 -0.321 0.000 0.198 318 D C 1.858 178.179 176.300 0.035 0.000 0.990 318 D CA 1.224 55.175 54.000 -0.082 0.000 0.839 318 D CB -0.142 40.613 40.800 -0.075 0.000 0.948 318 D HN 0.341 nan 8.370 nan 0.000 0.460 319 I N -0.097 120.614 120.570 0.236 0.000 2.179 319 I HA -0.257 3.720 4.170 -0.321 0.000 0.242 319 I C 2.137 178.365 176.117 0.185 0.000 1.088 319 I CA 0.761 62.224 61.300 0.272 0.000 1.357 319 I CB -0.327 37.797 38.000 0.206 0.000 1.051 319 I HN -0.118 nan 8.210 nan 0.000 0.409 320 F N 1.389 121.428 119.950 0.148 0.000 2.126 320 F HA -0.261 3.970 4.527 -0.494 0.000 0.299 320 F C 2.357 178.216 175.800 0.097 0.000 1.096 320 F CA 1.625 59.744 58.000 0.198 0.000 1.255 320 F CB -0.676 38.533 39.000 0.349 0.000 0.997 320 F HN 0.128 nan 8.300 nan 0.000 0.479 321 D N -0.912 119.602 120.400 0.190 0.000 2.123 321 D HA -0.233 4.215 4.640 -0.321 0.000 0.196 321 D C 2.231 178.478 176.300 -0.088 0.000 0.992 321 D CA 1.518 55.525 54.000 0.011 0.000 0.833 321 D CB -0.778 39.940 40.800 -0.137 0.000 0.954 321 D HN 0.347 nan 8.370 nan 0.000 0.455 322 Y N 0.984 121.191 120.300 -0.156 0.000 2.241 322 Y HA -0.147 4.207 4.550 -0.327 0.000 0.286 322 Y C 2.279 177.764 175.900 -0.691 0.000 1.166 322 Y CA 0.631 58.459 58.100 -0.453 0.000 1.203 322 Y CB -0.167 37.919 38.460 -0.624 0.000 0.977 322 Y HN 0.091 nan 8.280 nan 0.000 0.529 323 I N -2.305 118.084 120.570 -0.301 0.000 3.904 323 I HA 0.199 4.177 4.170 -0.321 0.000 0.333 323 I C -0.070 176.048 176.117 0.001 0.000 1.361 323 I CA -0.052 61.068 61.300 -0.301 0.000 1.116 323 I CB -0.110 37.638 38.000 -0.420 0.000 1.028 323 I HN 0.058 nan 8.210 nan 0.000 0.398 324 Q N 0.453 120.309 119.800 0.093 0.000 2.470 324 Q HA -0.174 3.974 4.340 -0.321 0.000 0.294 324 Q C -1.282 174.972 176.000 0.423 0.000 1.356 324 Q CA 0.686 56.622 55.803 0.222 0.000 0.805 324 Q CB -1.339 27.521 28.738 0.205 0.000 1.157 324 Q HN 0.695 nan 8.270 nan 0.000 0.431 325 W N 1.061 122.458 121.300 0.163 0.000 2.632 325 W HA 0.439 4.879 4.660 -0.367 0.000 0.328 325 W C 0.312 176.976 176.519 0.241 0.000 1.044 325 W CA -1.188 56.261 57.345 0.173 0.000 1.225 325 W CB 1.030 30.604 29.460 0.189 0.000 1.396 325 W HN -0.073 nan 8.180 nan 0.000 0.499 326 K N 2.332 122.909 120.400 0.295 0.000 2.355 326 K HA 0.020 4.148 4.320 -0.321 0.000 0.270 326 K C -0.296 176.424 176.600 0.200 0.000 1.003 326 K CA -0.489 55.908 56.287 0.184 0.000 0.957 326 K CB 0.586 33.120 32.500 0.058 0.000 0.939 326 K HN 0.343 nan 8.250 nan 0.000 0.482 327 Y N 2.059 122.302 120.300 -0.095 0.000 2.597 327 Y HA -0.052 4.567 4.550 0.116 0.000 0.336 327 Y C -0.211 175.444 175.900 -0.409 0.000 1.216 327 Y CA 0.478 58.279 58.100 -0.499 0.000 1.463 327 Y CB 0.555 38.752 38.460 -0.439 0.000 1.303 327 Y HN 0.407 nan 8.280 nan 0.000 0.576 328 R N 4.669 124.342 120.500 -1.378 0.000 2.451 328 R HA 0.213 4.361 4.340 -0.321 0.000 0.307 328 R C -0.627 174.974 176.300 -1.165 0.000 0.965 328 R CA -0.982 54.626 56.100 -0.819 0.000 0.865 328 R CB 1.322 31.480 30.300 -0.236 0.000 1.174 328 R HN 0.648 nan 8.270 nan 0.000 0.455 329 E N 2.963 122.710 120.200 -0.755 0.000 2.438 329 E HA -0.029 4.129 4.350 -0.321 0.000 0.261 329 E C -1.626 174.758 176.600 -0.361 0.000 1.103 329 E CA -1.571 54.550 56.400 -0.466 0.000 0.959 329 E CB 0.469 30.053 29.700 -0.194 0.000 0.958 329 E HN 0.305 nan 8.360 nan 0.000 0.447 330 P HA -0.228 nan 4.420 nan 0.000 0.216 330 P C 1.147 178.318 177.300 -0.215 0.000 1.153 330 P CA 2.181 65.161 63.100 -0.200 0.000 0.858 330 P CB 0.081 31.724 31.700 -0.096 0.000 0.789 331 K N -0.944 119.352 120.400 -0.174 0.000 2.360 331 K HA -0.125 4.003 4.320 -0.321 0.000 0.201 331 K C 0.530 177.030 176.600 -0.166 0.000 1.046 331 K CA 1.531 57.725 56.287 -0.155 0.000 0.940 331 K CB -0.551 31.873 32.500 -0.128 0.000 0.748 331 K HN 0.137 nan 8.250 nan 0.000 0.465 332 D N 0.949 121.224 120.400 -0.209 0.000 2.424 332 D HA 0.081 4.529 4.640 -0.321 0.000 0.220 332 D C 0.403 176.555 176.300 -0.247 0.000 1.150 332 D CA 0.029 53.911 54.000 -0.196 0.000 0.831 332 D CB 0.537 41.223 40.800 -0.189 0.000 0.981 332 D HN 0.283 nan 8.370 nan 0.000 0.500 333 R N -0.044 120.245 120.500 -0.352 0.000 2.546 333 R HA 0.194 4.341 4.340 -0.321 0.000 0.320 333 R C 0.337 176.469 176.300 -0.279 0.000 1.021 333 R CA -0.103 55.642 56.100 -0.592 0.000 1.088 333 R CB 0.618 30.232 30.300 -1.144 0.000 1.278 333 R HN -0.186 nan 8.270 nan 0.000 0.557 334 S N 2.102 117.715 115.700 -0.145 0.000 3.869 334 S HA 0.102 4.379 4.470 -0.321 0.000 0.241 334 S C -0.079 174.520 174.600 -0.001 0.000 1.363 334 S CA -0.000 58.162 58.200 -0.062 0.000 0.894 334 S CB -0.043 63.117 63.200 -0.066 0.000 1.519 334 S HN 0.227 nan 8.310 nan 0.000 0.470 335 E N 0.000 120.237 120.200 0.062 0.000 2.725 335 E HA 0.000 4.158 4.350 -0.321 0.000 0.291 335 E CA 0.000 56.449 56.400 0.081 0.000 0.976 335 E CB 0.000 29.789 29.700 0.148 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440