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 1tq4_1_A DATA FIRST_RESID 14 DATA SEQUENCE NDLPSSFTGY FKKFNTGRKI ISQEILNLIE LRMRAGNIQL TNSAISDALK DATA SEQUENCE EIDSSVLNVA VTGETGSGKS SFINTLRGIG NEEEGAAKTG VXXXXMERHP DATA SEQUENCE YKHPNIPNVV FWDLPGIGST NFPPDTYLEK MKFYEYDFFI IISATRFKKN DATA SEQUENCE DIDIAKAISM MKKEFYFVRT KVDSDITNEA DGEPQTFDKE KVLQDIRLNC DATA SEQUENCE VNTFRENGIA EPPIFLLSNK NVCHYDFPVL MDKLISDLPI YKRHNFMVSL DATA SEQUENCE PNITDSVIEK KRQFLKQRIW LEGFAADLVN IIPSLTFLLD SDLETLKKSM DATA SEQUENCE KFYRTVFGVD ETSLQRLARD WEIEVDQVEA MIKSPAVFKP TDEETIQERL DATA SEQUENCE SRYIQEFCLA NGYLLPKNSF LKEIFYLKYY FLDMVTEDAK TLLKEICLRN 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.558 175.510 0.080 0.000 1.280 14 N CA 0.000 53.091 53.050 0.068 0.000 0.885 14 N CB 0.000 38.519 38.487 0.054 0.000 1.341 15 D N 0.374 120.823 120.400 0.081 0.000 2.360 15 D HA 0.074 4.719 4.640 0.008 0.000 0.242 15 D C 1.675 178.053 176.300 0.130 0.000 1.184 15 D CA -0.486 53.566 54.000 0.087 0.000 0.930 15 D CB 1.199 42.043 40.800 0.074 0.000 1.161 15 D HN -0.245 nan 8.370 nan 0.000 0.447 16 L N 0.532 121.834 121.223 0.133 0.000 2.017 16 L HA -0.072 4.272 4.340 0.008 0.000 0.208 16 L C -0.436 176.598 176.870 0.273 0.000 1.073 16 L CA 1.831 56.794 54.840 0.204 0.000 0.745 16 L CB -2.645 39.508 42.059 0.157 0.000 0.894 16 L HN 0.417 nan 8.230 nan 0.000 0.432 17 P HA -0.152 nan 4.420 nan 0.000 0.216 17 P C 2.158 179.613 177.300 0.258 0.000 1.153 17 P CA 1.689 64.912 63.100 0.206 0.000 0.858 17 P CB 0.091 31.866 31.700 0.126 0.000 0.789 18 S N -1.433 114.389 115.700 0.203 0.000 2.383 18 S HA -0.106 4.368 4.470 0.008 0.000 0.227 18 S C 2.034 176.769 174.600 0.225 0.000 1.026 18 S CA 1.648 59.958 58.200 0.184 0.000 0.981 18 S CB -0.948 62.330 63.200 0.131 0.000 0.818 18 S HN 0.028 nan 8.310 nan 0.000 0.472 19 S N 0.891 116.758 115.700 0.278 0.000 2.383 19 S HA -0.022 4.453 4.470 0.008 0.000 0.227 19 S C 1.377 176.270 174.600 0.489 0.000 1.026 19 S CA 1.177 59.589 58.200 0.353 0.000 0.981 19 S CB -0.582 62.856 63.200 0.396 0.000 0.818 19 S HN 0.686 nan 8.310 nan 0.000 0.472 20 F N 3.230 123.368 119.950 0.314 0.000 2.069 20 F HA -0.216 4.315 4.527 0.007 0.000 0.298 20 F C 2.646 178.700 175.800 0.424 0.000 1.113 20 F CA 2.045 60.143 58.000 0.164 0.000 1.214 20 F CB -1.141 37.678 39.000 -0.302 0.000 0.978 20 F HN 0.299 nan 8.300 nan 0.000 0.474 21 T N -2.320 112.325 114.554 0.152 0.000 2.985 21 T HA 0.067 4.422 4.350 0.008 0.000 0.266 21 T C 2.283 177.076 174.700 0.155 0.000 1.076 21 T CA 0.774 62.947 62.100 0.122 0.000 1.135 21 T CB -1.361 67.600 68.868 0.155 0.000 0.890 21 T HN 0.330 nan 8.240 nan 0.000 0.480 22 G N -0.112 108.764 108.800 0.126 0.000 2.432 22 G HA2 -0.193 3.771 3.960 0.008 0.000 0.219 22 G HA3 -0.193 3.771 3.960 0.008 0.000 0.219 22 G C 1.271 176.141 174.900 -0.050 0.000 1.135 22 G CA 0.658 45.791 45.100 0.054 0.000 0.767 22 G HN 0.562 nan 8.290 nan 0.000 0.550 23 Y N 0.849 120.967 120.300 -0.303 0.000 2.128 23 Y HA -0.115 4.439 4.550 0.007 0.000 0.284 23 Y C 2.326 177.950 175.900 -0.460 0.000 1.154 23 Y CA 1.729 59.419 58.100 -0.683 0.000 1.149 23 Y CB -0.259 37.214 38.460 -1.645 0.000 0.976 23 Y HN 0.201 nan 8.280 nan 0.000 0.505 24 F N 0.207 120.116 119.950 -0.069 0.000 2.234 24 F HA -0.093 4.440 4.527 0.010 0.000 0.299 24 F C 2.122 177.954 175.800 0.054 0.000 1.087 24 F CA 1.311 59.343 58.000 0.053 0.000 1.340 24 F CB -0.460 38.502 39.000 -0.064 0.000 1.031 24 F HN -0.130 nan 8.300 nan 0.000 0.500 25 K N 0.493 120.967 120.400 0.124 0.000 2.442 25 K HA -0.132 4.192 4.320 0.008 0.000 0.198 25 K C 1.489 178.044 176.600 -0.075 0.000 1.044 25 K CA 0.844 57.150 56.287 0.033 0.000 0.948 25 K CB -0.178 32.328 32.500 0.010 0.000 0.762 25 K HN 0.294 nan 8.250 nan 0.000 0.472 26 K N -0.093 120.171 120.400 -0.226 0.000 2.459 26 K HA 0.048 4.372 4.320 0.008 0.000 0.193 26 K C -0.084 176.179 176.600 -0.562 0.000 1.030 26 K CA 0.291 56.307 56.287 -0.451 0.000 1.026 26 K CB 0.211 32.291 32.500 -0.700 0.000 0.809 26 K HN -0.034 nan 8.250 nan 0.000 0.504 27 F N 1.541 121.372 119.950 -0.198 0.000 2.397 27 F HA 0.201 4.732 4.527 0.007 0.000 0.331 27 F C 0.794 176.534 175.800 -0.100 0.000 1.090 27 F CA -1.330 56.575 58.000 -0.159 0.000 1.065 27 F CB 0.521 39.415 39.000 -0.177 0.000 1.184 27 F HN -0.137 nan 8.300 nan 0.000 0.499 28 N N 0.903 119.660 118.700 0.095 0.000 2.453 28 N HA 0.021 4.766 4.740 0.008 0.000 0.253 28 N C 1.114 176.662 175.510 0.064 0.000 1.252 28 N CA 0.224 53.307 53.050 0.054 0.000 0.917 28 N CB 0.651 39.166 38.487 0.046 0.000 1.117 28 N HN 0.640 nan 8.380 nan 0.000 0.442 29 T N 1.724 116.307 114.554 0.047 0.000 2.531 29 T HA -0.218 4.137 4.350 0.008 0.000 0.261 29 T C 1.651 176.382 174.700 0.053 0.000 1.141 29 T CA 2.114 64.242 62.100 0.046 0.000 1.176 29 T CB -0.778 68.115 68.868 0.042 0.000 0.863 29 T HN 0.783 nan 8.240 nan 0.000 0.424 30 G N 0.202 109.044 108.800 0.071 0.000 2.807 30 G HA2 -0.076 3.889 3.960 0.008 0.000 0.207 30 G HA3 -0.076 3.889 3.960 0.008 0.000 0.207 30 G C 1.300 176.280 174.900 0.134 0.000 1.151 30 G CA 0.099 45.262 45.100 0.106 0.000 0.800 30 G HN 0.377 nan 8.290 nan 0.000 0.523 31 R N -0.598 119.921 120.500 0.032 0.000 2.543 31 R HA 0.241 4.586 4.340 0.008 0.000 0.323 31 R C 0.363 176.337 176.300 -0.543 0.000 1.002 31 R CA -0.149 55.852 56.100 -0.165 0.000 1.106 31 R CB 0.552 30.844 30.300 -0.013 0.000 1.280 31 R HN 0.146 nan 8.270 nan 0.000 0.549 32 K N 0.333 120.564 120.400 -0.282 0.000 2.174 32 K HA 0.192 4.516 4.320 0.008 0.000 0.275 32 K C 0.661 177.108 176.600 -0.255 0.000 1.015 32 K CA -0.252 55.877 56.287 -0.264 0.000 0.933 32 K CB 1.565 34.026 32.500 -0.063 0.000 1.025 32 K HN -0.003 nan 8.250 nan 0.000 0.463 33 I N 2.273 122.724 120.570 -0.198 0.000 2.546 33 I HA -0.006 4.169 4.170 0.008 0.000 0.255 33 I C 0.397 176.582 176.117 0.113 0.000 1.163 33 I CA 0.997 62.325 61.300 0.047 0.000 1.457 33 I CB 0.402 38.463 38.000 0.101 0.000 1.092 33 I HN 0.509 nan 8.210 nan 0.000 0.434 34 I N -1.379 119.195 120.570 0.007 0.000 3.093 34 I HA 0.149 4.324 4.170 0.008 0.000 0.308 34 I C -0.204 175.888 176.117 -0.041 0.000 1.303 34 I CA -0.845 60.467 61.300 0.021 0.000 0.975 34 I CB 2.113 40.102 38.000 -0.019 0.000 1.286 34 I HN -0.054 nan 8.210 nan 0.000 0.459 35 S N 3.338 119.039 115.700 0.002 0.000 2.558 35 S HA -0.036 4.438 4.470 0.008 0.000 0.293 35 S C 0.657 175.214 174.600 -0.072 0.000 1.292 35 S CA 0.039 58.231 58.200 -0.012 0.000 1.063 35 S CB 1.354 64.565 63.200 0.018 0.000 0.831 35 S HN 0.737 nan 8.310 nan 0.000 0.499 36 Q N 2.028 121.792 119.800 -0.059 0.000 2.291 36 Q HA -0.138 4.207 4.340 0.008 0.000 0.206 36 Q C 1.700 177.670 176.000 -0.049 0.000 0.976 36 Q CA 2.036 57.794 55.803 -0.075 0.000 0.875 36 Q CB -0.300 28.422 28.738 -0.027 0.000 0.927 36 Q HN 0.940 nan 8.270 nan 0.000 0.450 37 E N -0.440 119.745 120.200 -0.025 0.000 2.072 37 E HA -0.153 4.201 4.350 0.008 0.000 0.191 37 E C 1.881 178.472 176.600 -0.016 0.000 0.985 37 E CA 1.280 57.674 56.400 -0.010 0.000 0.801 37 E CB -0.133 29.568 29.700 0.001 0.000 0.750 37 E HN 0.432 nan 8.360 nan 0.000 0.452 38 I N 0.962 121.513 120.570 -0.031 0.000 2.315 38 I HA -0.245 3.929 4.170 0.008 0.000 0.248 38 I C 2.255 178.355 176.117 -0.028 0.000 1.117 38 I CA 0.843 62.123 61.300 -0.032 0.000 1.404 38 I CB -0.098 37.875 38.000 -0.044 0.000 1.071 38 I HN 0.109 nan 8.210 nan 0.000 0.419 39 L N 0.448 121.626 121.223 -0.074 0.000 2.083 39 L HA -0.212 4.132 4.340 0.008 0.000 0.209 39 L C 2.116 179.027 176.870 0.069 0.000 1.083 39 L CA 1.176 55.984 54.840 -0.053 0.000 0.752 39 L CB -0.694 41.178 42.059 -0.312 0.000 0.899 39 L HN 0.320 nan 8.230 nan 0.000 0.433 40 N N -0.082 118.635 118.700 0.029 0.000 2.331 40 N HA -0.132 4.612 4.740 0.008 0.000 0.180 40 N C 1.696 177.237 175.510 0.052 0.000 1.019 40 N CA 0.802 53.886 53.050 0.056 0.000 0.881 40 N CB -0.165 38.342 38.487 0.034 0.000 0.972 40 N HN 0.171 nan 8.380 nan 0.000 0.435 41 L N 0.905 122.147 121.223 0.031 0.000 2.109 41 L HA 0.142 4.487 4.340 0.008 0.000 0.207 41 L C 1.792 178.672 176.870 0.017 0.000 1.086 41 L CA 1.063 55.914 54.840 0.018 0.000 0.760 41 L CB -0.426 41.635 42.059 0.003 0.000 0.910 41 L HN 0.042 nan 8.230 nan 0.000 0.437 42 I N -0.426 120.163 120.570 0.032 0.000 2.286 42 I HA -0.275 3.899 4.170 0.008 0.000 0.248 42 I C 2.499 178.611 176.117 -0.008 0.000 1.115 42 I CA 1.485 62.783 61.300 -0.004 0.000 1.392 42 I CB -0.282 37.731 38.000 0.022 0.000 1.065 42 I HN 0.435 nan 8.210 nan 0.000 0.418 43 E N 1.086 121.343 120.200 0.095 0.000 2.085 43 E HA -0.282 4.073 4.350 0.008 0.000 0.194 43 E C 2.261 178.892 176.600 0.052 0.000 0.994 43 E CA 1.326 57.794 56.400 0.114 0.000 0.801 43 E CB -0.015 29.788 29.700 0.172 0.000 0.743 43 E HN 0.287 nan 8.360 nan 0.000 0.453 44 L N 1.375 122.622 121.223 0.040 0.000 1.989 44 L HA -0.185 4.159 4.340 0.008 0.000 0.211 44 L C 2.408 179.282 176.870 0.007 0.000 1.071 44 L CA 1.826 56.680 54.840 0.024 0.000 0.749 44 L CB -0.357 41.714 42.059 0.019 0.000 0.890 44 L HN 0.020 nan 8.230 nan 0.000 0.431 45 R N -1.387 119.109 120.500 -0.008 0.000 2.096 45 R HA -0.153 4.191 4.340 0.008 0.000 0.235 45 R C 2.263 178.546 176.300 -0.029 0.000 1.127 45 R CA 1.948 58.035 56.100 -0.022 0.000 0.968 45 R CB -0.402 29.876 30.300 -0.037 0.000 0.861 45 R HN 0.406 nan 8.270 nan 0.000 0.440 46 M N -0.150 119.425 119.600 -0.041 0.000 2.108 46 M HA -0.203 4.282 4.480 0.008 0.000 0.261 46 M C 2.201 178.497 176.300 -0.006 0.000 1.066 46 M CA 1.759 57.035 55.300 -0.040 0.000 1.107 46 M CB -0.268 32.300 32.600 -0.052 0.000 1.356 46 M HN 0.096 nan 8.290 nan 0.000 0.406 47 R N 0.099 120.605 120.500 0.010 0.000 2.120 47 R HA -0.068 4.276 4.340 0.008 0.000 0.234 47 R C 2.281 178.587 176.300 0.009 0.000 1.123 47 R CA 1.298 57.409 56.100 0.019 0.000 0.975 47 R CB -0.543 29.773 30.300 0.027 0.000 0.866 47 R HN 0.382 nan 8.270 nan 0.000 0.446 48 A N 0.199 123.020 122.820 0.002 0.000 2.024 48 A HA -0.034 4.291 4.320 0.008 0.000 0.220 48 A C 1.844 179.426 177.584 -0.004 0.000 1.164 48 A CA 1.578 53.614 52.037 -0.002 0.000 0.643 48 A CB -0.558 18.438 19.000 -0.006 0.000 0.806 48 A HN 0.514 nan 8.150 nan 0.000 0.451 49 G N -0.958 107.838 108.800 -0.007 0.000 2.199 49 G HA2 -0.335 3.630 3.960 0.008 0.000 0.254 49 G HA3 -0.335 3.630 3.960 0.008 0.000 0.254 49 G C 0.247 175.138 174.900 -0.015 0.000 0.982 49 G CA 0.409 45.504 45.100 -0.009 0.000 0.632 49 G HN 0.810 nan 8.290 nan 0.000 0.529 50 N N 0.840 119.529 118.700 -0.017 0.000 2.508 50 N HA 0.388 5.132 4.740 0.008 0.000 0.253 50 N C 1.904 177.398 175.510 -0.027 0.000 1.145 50 N CA -0.399 52.639 53.050 -0.020 0.000 0.973 50 N CB -0.109 38.367 38.487 -0.018 0.000 1.305 50 N HN 0.345 nan 8.380 nan 0.000 0.506 51 I N 1.891 122.444 120.570 -0.028 0.000 2.423 51 I HA -0.299 3.876 4.170 0.008 0.000 0.254 51 I C 2.436 178.531 176.117 -0.036 0.000 1.151 51 I CA 0.843 62.122 61.300 -0.035 0.000 1.421 51 I CB -0.187 37.792 38.000 -0.034 0.000 1.079 51 I HN 0.630 nan 8.210 nan 0.000 0.431 52 Q N 1.406 121.189 119.800 -0.029 0.000 1.993 52 Q HA -0.166 4.178 4.340 0.008 0.000 0.202 52 Q C 2.196 178.178 176.000 -0.030 0.000 0.984 52 Q CA 1.883 57.670 55.803 -0.027 0.000 0.837 52 Q CB -0.306 28.419 28.738 -0.021 0.000 0.902 52 Q HN 0.468 nan 8.270 nan 0.000 0.423 53 L N -0.514 120.691 121.223 -0.030 0.000 2.093 53 L HA -0.160 4.185 4.340 0.008 0.000 0.208 53 L C 2.316 179.160 176.870 -0.042 0.000 1.085 53 L CA 1.481 56.302 54.840 -0.032 0.000 0.755 53 L CB -0.638 41.405 42.059 -0.027 0.000 0.904 53 L HN 0.300 nan 8.230 nan 0.000 0.435 54 T N -0.476 114.048 114.554 -0.049 0.000 2.674 54 T HA -0.130 4.225 4.350 0.008 0.000 0.265 54 T C 1.720 176.372 174.700 -0.079 0.000 1.039 54 T CA 1.417 63.473 62.100 -0.072 0.000 1.150 54 T CB -0.226 68.596 68.868 -0.078 0.000 0.864 54 T HN 0.289 nan 8.240 nan 0.000 0.427 55 N N 0.976 119.638 118.700 -0.064 0.000 2.120 55 N HA -0.063 4.682 4.740 0.008 0.000 0.188 55 N C 2.125 177.607 175.510 -0.047 0.000 1.024 55 N CA 1.042 54.058 53.050 -0.057 0.000 0.852 55 N CB -0.678 37.781 38.487 -0.045 0.000 1.003 55 N HN 0.264 nan 8.380 nan 0.000 0.424 56 S N 0.380 116.056 115.700 -0.041 0.000 2.368 56 S HA -0.039 4.436 4.470 0.008 0.000 0.225 56 S C 1.952 176.529 174.600 -0.038 0.000 1.030 56 S CA 1.270 59.449 58.200 -0.034 0.000 0.999 56 S CB -0.229 62.953 63.200 -0.031 0.000 0.844 56 S HN 0.408 nan 8.310 nan 0.000 0.459 57 A N 1.190 123.983 122.820 -0.046 0.000 1.933 57 A HA 0.038 4.363 4.320 0.008 0.000 0.218 57 A C 2.098 179.656 177.584 -0.044 0.000 1.175 57 A CA 1.398 53.408 52.037 -0.046 0.000 0.628 57 A CB -0.678 18.290 19.000 -0.053 0.000 0.814 57 A HN 0.630 nan 8.150 nan 0.000 0.444 58 I N -0.474 120.062 120.570 -0.056 0.000 2.252 58 I HA -0.186 3.989 4.170 0.008 0.000 0.245 58 I C 2.576 178.688 176.117 -0.008 0.000 1.102 58 I CA 1.345 62.624 61.300 -0.034 0.000 1.385 58 I CB -0.298 37.662 38.000 -0.066 0.000 1.064 58 I HN 0.204 nan 8.210 nan 0.000 0.414 59 S N 0.424 116.113 115.700 -0.019 0.000 2.399 59 S HA -0.174 4.300 4.470 0.008 0.000 0.231 59 S C 1.533 176.125 174.600 -0.015 0.000 1.022 59 S CA 1.264 59.457 58.200 -0.012 0.000 0.983 59 S CB -0.285 62.906 63.200 -0.016 0.000 0.803 59 S HN 0.421 nan 8.310 nan 0.000 0.480 60 D N 1.747 122.133 120.400 -0.024 0.000 2.117 60 D HA 0.032 4.676 4.640 0.008 0.000 0.198 60 D C 2.150 178.427 176.300 -0.039 0.000 0.982 60 D CA 1.150 55.130 54.000 -0.034 0.000 0.828 60 D CB -0.476 40.299 40.800 -0.042 0.000 0.967 60 D HN 0.372 nan 8.370 nan 0.000 0.464 61 A N 0.703 123.507 122.820 -0.026 0.000 1.877 61 A HA -0.125 4.200 4.320 0.008 0.000 0.216 61 A C 2.371 179.953 177.584 -0.002 0.000 1.186 61 A CA 0.910 52.935 52.037 -0.021 0.000 0.620 61 A CB -0.829 18.173 19.000 0.004 0.000 0.822 61 A HN 0.208 nan 8.150 nan 0.000 0.443 62 L N -0.945 120.285 121.223 0.012 0.000 2.083 62 L HA -0.189 4.155 4.340 0.008 0.000 0.209 62 L C 2.666 179.540 176.870 0.008 0.000 1.083 62 L CA 1.829 56.679 54.840 0.017 0.000 0.752 62 L CB -0.314 41.758 42.059 0.022 0.000 0.899 62 L HN 0.446 nan 8.230 nan 0.000 0.433 63 K N 0.039 120.437 120.400 -0.004 0.000 2.057 63 K HA -0.245 4.080 4.320 0.008 0.000 0.206 63 K C 2.040 178.639 176.600 -0.002 0.000 1.050 63 K CA 1.483 57.767 56.287 -0.005 0.000 0.935 63 K CB 0.041 32.531 32.500 -0.017 0.000 0.715 63 K HN 0.244 nan 8.250 nan 0.000 0.439 64 E N 0.500 120.679 120.200 -0.034 0.000 2.077 64 E HA -0.194 4.161 4.350 0.008 0.000 0.193 64 E C 1.914 178.569 176.600 0.093 0.000 0.989 64 E CA 1.249 57.603 56.400 -0.077 0.000 0.800 64 E CB -0.009 29.541 29.700 -0.251 0.000 0.746 64 E HN 0.305 nan 8.360 nan 0.000 0.452 65 I N 1.300 121.939 120.570 0.114 0.000 2.163 65 I HA -0.258 3.916 4.170 0.008 0.000 0.240 65 I C 1.998 178.208 176.117 0.154 0.000 1.081 65 I CA 1.184 62.596 61.300 0.187 0.000 1.353 65 I CB -0.278 37.767 38.000 0.074 0.000 1.054 65 I HN 0.071 nan 8.210 nan 0.000 0.407 66 D N 0.604 121.053 120.400 0.081 0.000 2.117 66 D HA -0.133 4.512 4.640 0.008 0.000 0.197 66 D C 2.271 178.621 176.300 0.084 0.000 0.987 66 D CA 1.379 55.424 54.000 0.074 0.000 0.829 66 D CB -0.219 40.598 40.800 0.028 0.000 0.961 66 D HN 0.182 nan 8.370 nan 0.000 0.460 67 S N -0.093 115.654 115.700 0.077 0.000 2.561 67 S HA -0.029 4.446 4.470 0.008 0.000 0.225 67 S C 0.993 175.652 174.600 0.099 0.000 0.977 67 S CA -0.128 58.113 58.200 0.068 0.000 0.926 67 S CB 0.054 63.280 63.200 0.043 0.000 0.769 67 S HN 0.097 nan 8.310 nan 0.000 0.533 68 S N 2.112 117.905 115.700 0.156 0.000 2.546 68 S HA 0.180 4.655 4.470 0.008 0.000 0.290 68 S C -0.229 174.416 174.600 0.075 0.000 1.262 68 S CA -0.229 58.072 58.200 0.168 0.000 1.083 68 S CB 0.111 63.428 63.200 0.196 0.000 0.859 68 S HN 0.116 nan 8.310 nan 0.000 0.495 69 V N 6.586 126.524 119.914 0.040 0.000 2.513 69 V HA 0.562 4.686 4.120 0.008 0.000 0.299 69 V C -0.257 175.796 176.094 -0.069 0.000 1.035 69 V CA -0.865 61.430 62.300 -0.008 0.000 0.889 69 V CB 1.575 33.398 31.823 0.001 0.000 0.988 69 V HN 0.794 nan 8.190 nan 0.000 0.440 70 L N 5.056 126.200 121.223 -0.132 0.000 2.325 70 L HA 0.601 4.946 4.340 0.008 0.000 0.281 70 L C -0.409 176.295 176.870 -0.277 0.000 1.004 70 L CA 0.064 54.748 54.840 -0.259 0.000 0.823 70 L CB 1.599 43.415 42.059 -0.405 0.000 1.236 70 L HN 0.574 nan 8.230 nan 0.000 0.415 71 N N 4.576 123.124 118.700 -0.252 0.000 2.476 71 N HA 0.372 5.117 4.740 0.008 0.000 0.257 71 N C -1.330 174.035 175.510 -0.241 0.000 0.970 71 N CA -0.292 52.712 53.050 -0.076 0.000 0.938 71 N CB 2.353 40.849 38.487 0.014 0.000 1.144 71 N HN 0.295 nan 8.380 nan 0.000 0.500 72 V N 1.659 121.407 119.914 -0.277 0.000 2.370 72 V HA 0.479 4.604 4.120 0.008 0.000 0.283 72 V C 0.352 176.360 176.094 -0.142 0.000 1.023 72 V CA -0.920 61.105 62.300 -0.460 0.000 0.857 72 V CB 1.162 32.690 31.823 -0.492 0.000 0.985 72 V HN 0.661 nan 8.190 nan 0.000 0.443 73 A N 5.273 127.759 122.820 -0.556 0.000 2.328 73 A HA 0.730 5.054 4.320 0.008 0.000 0.284 73 A C -0.459 177.000 177.584 -0.208 0.000 1.160 73 A CA -0.353 51.217 52.037 -0.778 0.000 0.818 73 A CB 0.764 18.473 19.000 -2.151 0.000 1.087 73 A HN 0.699 nan 8.150 nan 0.000 0.504 74 V N 2.808 122.744 119.914 0.036 0.000 2.376 74 V HA 0.588 4.712 4.120 0.008 0.000 0.287 74 V C 0.309 176.506 176.094 0.172 0.000 1.015 74 V CA -0.250 62.147 62.300 0.161 0.000 0.834 74 V CB 1.230 33.213 31.823 0.266 0.000 1.001 74 V HN 1.012 nan 8.190 nan 0.000 0.428 75 T N 2.917 117.590 114.554 0.199 0.000 2.916 75 T HA 0.946 5.300 4.350 0.008 0.000 0.292 75 T C -0.202 174.608 174.700 0.183 0.000 1.064 75 T CA 0.307 62.549 62.100 0.236 0.000 1.011 75 T CB 1.904 70.980 68.868 0.348 0.000 1.152 75 T HN 1.442 nan 8.240 nan 0.000 0.510 76 G N 1.416 110.309 108.800 0.156 0.000 2.350 76 G HA2 0.257 4.221 3.960 0.008 0.000 0.304 76 G HA3 0.257 4.221 3.960 0.008 0.000 0.304 76 G C -1.474 173.469 174.900 0.071 0.000 1.421 76 G CA -0.883 44.280 45.100 0.105 0.000 0.934 76 G HN 0.780 nan 8.290 nan 0.000 0.632 77 E N 0.117 120.337 120.200 0.033 0.000 2.404 77 E HA 0.352 4.706 4.350 0.008 0.000 0.261 77 E C 0.434 177.051 176.600 0.028 0.000 1.074 77 E CA 0.135 56.546 56.400 0.020 0.000 0.917 77 E CB 0.472 30.168 29.700 -0.007 0.000 0.965 77 E HN 0.410 nan 8.360 nan 0.000 0.433 78 T N 1.325 115.898 114.554 0.031 0.000 2.946 78 T HA 0.178 4.532 4.350 0.008 0.000 0.311 78 T C 1.182 175.892 174.700 0.017 0.000 1.063 78 T CA 0.953 63.073 62.100 0.033 0.000 1.139 78 T CB 0.429 69.316 68.868 0.031 0.000 0.994 78 T HN 0.810 nan 8.240 nan 0.000 0.547 79 G N 2.006 110.817 108.800 0.018 0.000 2.179 79 G HA2 -0.350 3.615 3.960 0.008 0.000 0.260 79 G HA3 -0.350 3.615 3.960 0.008 0.000 0.260 79 G C 1.205 176.107 174.900 0.002 0.000 0.977 79 G CA 0.820 45.925 45.100 0.008 0.000 0.641 79 G HN 1.021 nan 8.290 nan 0.000 0.533 80 S N -0.453 115.248 115.700 0.003 0.000 2.481 80 S HA 0.390 4.864 4.470 0.008 0.000 0.231 80 S C 2.044 176.648 174.600 0.007 0.000 0.996 80 S CA 1.440 59.633 58.200 -0.011 0.000 0.942 80 S CB 0.150 63.338 63.200 -0.020 0.000 0.768 80 S HN 2.393 nan 8.310 nan 0.000 0.520 81 G N 1.004 109.822 108.800 0.029 0.000 2.155 81 G HA2 -0.166 3.798 3.960 0.008 0.000 0.135 81 G HA3 -0.166 3.798 3.960 0.008 0.000 0.135 81 G C 0.522 175.476 174.900 0.090 0.000 1.023 81 G CA 0.113 45.247 45.100 0.055 0.000 0.688 81 G HN 0.446 nan 8.290 nan 0.000 0.499 82 K N 0.415 120.860 120.400 0.075 0.000 2.001 82 K HA -0.002 4.323 4.320 0.008 0.000 0.208 82 K C 2.627 179.289 176.600 0.103 0.000 1.048 82 K CA 1.619 57.971 56.287 0.107 0.000 0.932 82 K CB -0.244 32.318 32.500 0.103 0.000 0.715 82 K HN 0.275 nan 8.250 nan 0.000 0.437 83 S N 1.022 116.735 115.700 0.021 0.000 2.370 83 S HA -0.134 4.340 4.470 0.008 0.000 0.226 83 S C 2.146 176.697 174.600 -0.081 0.000 1.033 83 S CA 1.554 59.703 58.200 -0.086 0.000 1.011 83 S CB -0.217 62.920 63.200 -0.106 0.000 0.852 83 S HN 0.224 nan 8.310 nan 0.000 0.457 84 S N 1.140 116.838 115.700 -0.004 0.000 2.368 84 S HA -0.068 4.407 4.470 0.008 0.000 0.225 84 S C 1.540 176.170 174.600 0.049 0.000 1.030 84 S CA 1.169 59.375 58.200 0.010 0.000 0.999 84 S CB -0.481 62.750 63.200 0.053 0.000 0.844 84 S HN 0.568 nan 8.310 nan 0.000 0.459 85 F N 2.271 122.212 119.950 -0.015 0.000 2.095 85 F HA -0.095 4.437 4.527 0.007 0.000 0.298 85 F C 1.887 177.620 175.800 -0.112 0.000 1.104 85 F CA 1.228 59.247 58.000 0.032 0.000 1.232 85 F CB -0.385 38.647 39.000 0.053 0.000 0.987 85 F HN 0.104 nan 8.300 nan 0.000 0.475 86 I N 0.450 120.949 120.570 -0.117 0.000 2.226 86 I HA -0.349 3.826 4.170 0.008 0.000 0.245 86 I C 1.979 177.787 176.117 -0.514 0.000 1.100 86 I CA 1.288 62.319 61.300 -0.447 0.000 1.374 86 I CB -0.604 37.251 38.000 -0.242 0.000 1.057 86 I HN 0.223 nan 8.210 nan 0.000 0.413 87 N N 0.257 118.753 118.700 -0.341 0.000 2.142 87 N HA -0.118 4.627 4.740 0.008 0.000 0.186 87 N C 1.852 177.180 175.510 -0.304 0.000 1.023 87 N CA 1.633 54.504 53.050 -0.298 0.000 0.852 87 N CB -0.631 37.724 38.487 -0.220 0.000 0.998 87 N HN 0.281 nan 8.380 nan 0.000 0.424 88 T N 2.153 116.532 114.554 -0.292 0.000 2.652 88 T HA -0.025 4.329 4.350 0.008 0.000 0.267 88 T C 2.090 176.543 174.700 -0.412 0.000 1.039 88 T CA 0.687 62.601 62.100 -0.310 0.000 1.153 88 T CB -0.315 68.408 68.868 -0.242 0.000 0.863 88 T HN 0.141 nan 8.240 nan 0.000 0.428 89 L N 0.288 121.188 121.223 -0.539 0.000 2.191 89 L HA -0.051 4.294 4.340 0.008 0.000 0.212 89 L C 2.577 179.296 176.870 -0.252 0.000 1.103 89 L CA 1.268 55.830 54.840 -0.464 0.000 0.769 89 L CB -0.322 41.360 42.059 -0.628 0.000 0.908 89 L HN 0.191 nan 8.230 nan 0.000 0.438 90 R N -0.361 119.939 120.500 -0.334 0.000 2.297 90 R HA 0.101 4.445 4.340 0.008 0.000 0.197 90 R C 1.218 177.301 176.300 -0.362 0.000 0.943 90 R CA 0.563 56.469 56.100 -0.323 0.000 1.038 90 R CB 0.077 30.185 30.300 -0.320 0.000 0.957 90 R HN 0.379 nan 8.270 nan 0.000 0.484 91 G N 1.368 110.010 108.800 -0.265 0.000 2.198 91 G HA2 -0.220 3.744 3.960 0.008 0.000 0.257 91 G HA3 -0.220 3.744 3.960 0.008 0.000 0.257 91 G C -0.068 174.712 174.900 -0.201 0.000 1.042 91 G CA -0.069 44.902 45.100 -0.215 0.000 0.791 91 G HN 0.128 nan 8.290 nan 0.000 0.502 92 I N 0.515 120.959 120.570 -0.211 0.000 2.530 92 I HA 0.596 4.770 4.170 0.008 0.000 0.297 92 I C 1.141 177.168 176.117 -0.151 0.000 1.011 92 I CA -0.799 60.398 61.300 -0.172 0.000 1.107 92 I CB 1.156 39.051 38.000 -0.174 0.000 1.285 92 I HN 0.149 nan 8.210 nan 0.000 0.436 93 G N 3.311 112.038 108.800 -0.122 0.000 2.467 93 G HA2 0.093 4.057 3.960 0.008 0.000 0.257 93 G HA3 0.093 4.057 3.960 0.008 0.000 0.257 93 G C 0.698 175.539 174.900 -0.098 0.000 1.227 93 G CA -0.371 44.667 45.100 -0.103 0.000 0.835 93 G HN 0.685 nan 8.290 nan 0.000 0.556 94 N N 0.332 118.981 118.700 -0.086 0.000 2.519 94 N HA -0.086 4.659 4.740 0.008 0.000 0.186 94 N C 1.413 176.882 175.510 -0.069 0.000 1.062 94 N CA 0.839 53.839 53.050 -0.083 0.000 0.910 94 N CB 0.347 38.796 38.487 -0.063 0.000 0.958 94 N HN 0.742 nan 8.380 nan 0.000 0.445 95 E N -0.045 120.119 120.200 -0.060 0.000 2.498 95 E HA 0.105 4.459 4.350 0.008 0.000 0.203 95 E C -0.188 176.384 176.600 -0.047 0.000 1.013 95 E CA -0.104 56.267 56.400 -0.048 0.000 0.927 95 E CB 0.583 30.260 29.700 -0.039 0.000 1.012 95 E HN 0.427 nan 8.360 nan 0.000 0.482 96 E N 1.676 121.841 120.200 -0.058 0.000 2.312 96 E HA 0.085 4.440 4.350 0.008 0.000 0.259 96 E C -0.000 176.574 176.600 -0.043 0.000 1.122 96 E CA -0.380 55.988 56.400 -0.054 0.000 0.922 96 E CB 0.723 30.382 29.700 -0.068 0.000 1.109 96 E HN 0.160 nan 8.360 nan 0.000 0.442 97 E N -0.495 119.686 120.200 -0.032 0.000 2.373 97 E HA 0.286 4.641 4.350 0.008 0.000 0.263 97 E C 0.590 177.185 176.600 -0.008 0.000 1.073 97 E CA -0.028 56.364 56.400 -0.014 0.000 0.894 97 E CB 0.705 30.400 29.700 -0.009 0.000 1.008 97 E HN 0.663 nan 8.360 nan 0.000 0.420 98 G N 1.416 110.229 108.800 0.023 0.000 2.234 98 G HA2 -0.353 3.611 3.960 0.008 0.000 0.260 98 G HA3 -0.353 3.611 3.960 0.008 0.000 0.260 98 G C 0.402 175.341 174.900 0.064 0.000 0.987 98 G CA 0.113 45.249 45.100 0.060 0.000 0.625 98 G HN 1.032 nan 8.290 nan 0.000 0.532 99 A N 0.368 123.173 122.820 -0.025 0.000 2.388 99 A HA 0.806 5.131 4.320 0.008 0.000 0.257 99 A C 0.901 178.362 177.584 -0.205 0.000 1.095 99 A CA 0.918 52.878 52.037 -0.127 0.000 0.791 99 A CB 0.594 19.520 19.000 -0.124 0.000 1.029 99 A HN 2.073 nan 8.150 nan 0.000 0.489 100 A N 2.824 125.339 122.820 -0.509 0.000 2.484 100 A HA 0.339 4.664 4.320 0.008 0.000 0.268 100 A C 0.422 177.836 177.584 -0.284 0.000 1.114 100 A CA -0.193 51.428 52.037 -0.693 0.000 0.780 100 A CB -0.329 18.044 19.000 -1.046 0.000 1.061 100 A HN 0.738 nan 8.150 nan 0.000 0.505 101 K N 2.663 122.972 120.400 -0.150 0.000 2.430 101 K HA 0.097 4.422 4.320 0.008 0.000 0.280 101 K C 0.475 177.034 176.600 -0.070 0.000 1.063 101 K CA 0.573 56.813 56.287 -0.079 0.000 1.071 101 K CB 0.024 32.505 32.500 -0.031 0.000 0.899 101 K HN 0.787 nan 8.250 nan 0.000 0.473 102 T N 0.409 114.926 114.554 -0.061 0.000 2.752 102 T HA 0.483 4.837 4.350 0.008 0.000 0.295 102 T C 0.486 175.175 174.700 -0.018 0.000 0.923 102 T CA -0.458 61.618 62.100 -0.040 0.000 1.112 102 T CB 0.846 69.692 68.868 -0.036 0.000 0.884 102 T HN 0.757 nan 8.240 nan 0.000 0.525 103 G N 2.295 111.091 108.800 -0.006 0.000 2.318 103 G HA2 0.326 4.291 3.960 0.008 0.000 0.302 103 G HA3 0.326 4.291 3.960 0.008 0.000 0.302 103 G C -0.635 174.273 174.900 0.014 0.000 1.633 103 G CA -0.629 44.473 45.100 0.003 0.000 0.965 103 G HN 0.778 nan 8.290 nan 0.000 0.698 110 E N 0.467 120.765 120.200 0.164 0.000 2.431 110 E HA 0.674 5.029 4.350 0.008 0.000 0.268 110 E C -1.265 175.466 176.600 0.217 0.000 0.953 110 E CA -1.313 55.191 56.400 0.174 0.000 0.810 110 E CB 1.758 31.542 29.700 0.139 0.000 1.369 110 E HN 0.780 nan 8.360 nan 0.000 0.440 111 R N 0.555 121.196 120.500 0.235 0.000 2.694 111 R HA 0.257 4.602 4.340 0.008 0.000 0.268 111 R C -0.434 176.092 176.300 0.377 0.000 1.061 111 R CA -0.295 56.009 56.100 0.340 0.000 1.133 111 R CB 0.507 31.034 30.300 0.377 0.000 1.020 111 R HN 0.577 nan 8.270 nan 0.000 0.475 112 H N 2.592 121.839 119.070 0.294 0.000 2.782 112 H HA 0.410 4.970 4.556 0.008 0.000 0.347 112 H C -2.722 172.459 175.328 -0.245 0.000 1.038 112 H CA -2.353 53.712 56.048 0.028 0.000 1.255 112 H CB 2.512 32.277 29.762 0.005 0.000 1.623 112 H HN 0.608 nan 8.280 nan 0.000 0.525 113 P HA 0.226 nan 4.420 nan 0.000 0.286 113 P C -1.374 175.481 177.300 -0.742 0.000 1.261 113 P CA -0.438 62.038 63.100 -1.040 0.000 0.821 113 P CB 1.430 32.111 31.700 -1.699 0.000 1.013 114 Y N 0.578 120.753 120.300 -0.210 0.000 2.333 114 Y HA 0.307 4.861 4.550 0.007 0.000 0.324 114 Y C 0.700 176.600 175.900 0.000 0.000 1.033 114 Y CA -0.723 57.355 58.100 -0.037 0.000 1.224 114 Y CB 1.918 40.390 38.460 0.020 0.000 1.120 114 Y HN 0.111 nan 8.280 nan 0.000 0.457 115 K N 1.818 122.257 120.400 0.064 0.000 2.202 115 K HA 0.136 4.460 4.320 0.008 0.000 0.264 115 K C -0.026 176.682 176.600 0.179 0.000 1.010 115 K CA -0.766 55.572 56.287 0.086 0.000 0.940 115 K CB 0.648 33.162 32.500 0.024 0.000 0.983 115 K HN 0.586 nan 8.250 nan 0.000 0.475 116 H N 2.999 122.153 119.070 0.139 0.000 2.848 116 H HA 0.020 4.581 4.556 0.008 0.000 0.341 116 H C -1.905 173.474 175.328 0.084 0.000 1.060 116 H CA -1.601 54.536 56.048 0.150 0.000 1.444 116 H CB 1.234 31.095 29.762 0.164 0.000 1.446 116 H HN 0.352 nan 8.280 nan 0.000 0.583 117 P HA -0.112 nan 4.420 nan 0.000 0.218 117 P C 1.040 178.438 177.300 0.163 0.000 1.148 117 P CA 1.375 64.482 63.100 0.012 0.000 0.822 117 P CB 0.325 31.959 31.700 -0.111 0.000 0.784 118 N N -1.354 117.584 118.700 0.395 0.000 2.454 118 N HA 0.035 4.780 4.740 0.008 0.000 0.177 118 N C -0.186 175.487 175.510 0.272 0.000 1.049 118 N CA 0.170 53.398 53.050 0.297 0.000 0.887 118 N CB 0.531 39.153 38.487 0.226 0.000 1.095 118 N HN -0.127 nan 8.380 nan 0.000 0.446 119 I N 2.362 123.083 120.570 0.252 0.000 2.557 119 I HA 0.310 4.485 4.170 0.008 0.000 0.277 119 I C -2.075 174.121 176.117 0.132 0.000 1.106 119 I CA -2.125 59.237 61.300 0.103 0.000 1.180 119 I CB 0.636 38.570 38.000 -0.110 0.000 1.392 119 I HN -0.137 nan 8.210 nan 0.000 0.506 120 P HA -0.121 nan 4.420 nan 0.000 0.218 120 P C 1.047 178.379 177.300 0.053 0.000 1.146 120 P CA 1.247 64.399 63.100 0.087 0.000 0.813 120 P CB 0.269 32.006 31.700 0.062 0.000 0.778 121 N N -1.197 117.531 118.700 0.047 0.000 2.521 121 N HA -0.002 4.742 4.740 0.008 0.000 0.188 121 N C -0.218 175.283 175.510 -0.014 0.000 1.146 121 N CA 0.408 53.472 53.050 0.022 0.000 0.893 121 N CB -0.142 38.368 38.487 0.038 0.000 0.975 121 N HN 0.046 nan 8.380 nan 0.000 0.451 122 V N 1.354 121.264 119.914 -0.006 0.000 2.334 122 V HA 0.334 4.459 4.120 0.008 0.000 0.281 122 V C -0.290 175.733 176.094 -0.119 0.000 1.016 122 V CA -0.656 61.592 62.300 -0.086 0.000 0.832 122 V CB 1.839 33.680 31.823 0.030 0.000 0.999 122 V HN -0.254 nan 8.190 nan 0.000 0.439 123 V N 5.770 125.526 119.914 -0.264 0.000 2.487 123 V HA 0.538 4.662 4.120 0.008 0.000 0.298 123 V C -0.697 175.189 176.094 -0.347 0.000 1.028 123 V CA -0.630 61.532 62.300 -0.229 0.000 0.860 123 V CB 1.714 33.443 31.823 -0.157 0.000 0.991 123 V HN 0.632 nan 8.190 nan 0.000 0.427 124 F N 2.826 122.762 119.950 -0.022 0.000 2.420 124 F HA 0.572 5.104 4.527 0.008 0.000 0.342 124 F C -0.377 175.446 175.800 0.039 0.000 1.113 124 F CA -0.357 57.695 58.000 0.086 0.000 1.059 124 F CB 1.427 40.514 39.000 0.146 0.000 1.128 124 F HN 0.424 nan 8.300 nan 0.000 0.475 125 W N 3.077 124.541 121.300 0.274 0.000 2.417 125 W HA 0.273 4.939 4.660 0.009 0.000 0.315 125 W C -0.379 176.281 176.519 0.235 0.000 1.045 125 W CA -0.724 56.766 57.345 0.242 0.000 1.221 125 W CB 0.936 30.506 29.460 0.184 0.000 1.309 125 W HN 0.272 nan 8.180 nan 0.000 0.453 126 D N 4.289 124.997 120.400 0.513 0.000 2.339 126 D HA 0.256 4.900 4.640 0.008 0.000 0.241 126 D C -0.735 175.780 176.300 0.358 0.000 1.183 126 D CA -0.014 54.222 54.000 0.393 0.000 0.859 126 D CB 0.666 41.706 40.800 0.399 0.000 1.067 126 D HN 0.317 nan 8.370 nan 0.000 0.484 127 L N 4.814 126.208 121.223 0.284 0.000 2.309 127 L HA 0.434 4.778 4.340 0.008 0.000 0.282 127 L C -2.086 174.957 176.870 0.289 0.000 1.036 127 L CA -2.081 52.924 54.840 0.275 0.000 0.806 127 L CB 1.591 43.792 42.059 0.236 0.000 1.220 127 L HN 0.159 nan 8.230 nan 0.000 0.429 128 P HA 0.036 nan 4.420 nan 0.000 0.268 128 P C 0.107 177.598 177.300 0.319 0.000 1.205 128 P CA -0.100 63.162 63.100 0.270 0.000 0.771 128 P CB 0.619 32.477 31.700 0.262 0.000 0.858 129 G N 2.412 111.326 108.800 0.191 0.000 2.432 129 G HA2 -0.044 3.920 3.960 0.008 0.000 0.239 129 G HA3 -0.044 3.920 3.960 0.008 0.000 0.239 129 G C 1.074 175.968 174.900 -0.010 0.000 1.291 129 G CA -0.412 44.746 45.100 0.097 0.000 0.863 129 G HN 0.648 nan 8.290 nan 0.000 0.560 130 I N 1.901 122.264 120.570 -0.344 0.000 2.335 130 I HA -0.116 4.059 4.170 0.008 0.000 0.251 130 I C 2.488 178.488 176.117 -0.196 0.000 1.129 130 I CA 1.677 62.625 61.300 -0.587 0.000 1.402 130 I CB -0.122 37.347 38.000 -0.885 0.000 1.069 130 I HN 0.587 nan 8.210 nan 0.000 0.424 131 G N -0.142 108.582 108.800 -0.127 0.000 2.501 131 G HA2 -0.279 3.685 3.960 0.008 0.000 0.220 131 G HA3 -0.279 3.685 3.960 0.008 0.000 0.220 131 G C 1.553 176.426 174.900 -0.044 0.000 1.114 131 G CA 0.887 45.945 45.100 -0.070 0.000 0.757 131 G HN 0.577 nan 8.290 nan 0.000 0.559 132 S N -0.406 115.284 115.700 -0.018 0.000 2.593 132 S HA 0.193 4.668 4.470 0.008 0.000 0.217 132 S C 1.022 175.611 174.600 -0.018 0.000 0.966 132 S CA 0.593 58.793 58.200 0.001 0.000 0.914 132 S CB -0.133 63.093 63.200 0.042 0.000 0.776 132 S HN 0.488 nan 8.310 nan 0.000 0.523 133 T N -0.802 113.726 114.554 -0.045 0.000 2.927 133 T HA 0.500 4.854 4.350 0.008 0.000 0.286 133 T C -0.013 174.531 174.700 -0.259 0.000 1.040 133 T CA -0.966 61.037 62.100 -0.161 0.000 1.010 133 T CB 1.173 70.028 68.868 -0.022 0.000 1.177 133 T HN 0.012 nan 8.240 nan 0.000 0.546 134 N N -0.171 118.206 118.700 -0.538 0.000 2.238 134 N HA 0.252 4.997 4.740 0.008 0.000 0.222 134 N C -0.971 174.381 175.510 -0.263 0.000 1.133 134 N CA -0.121 52.713 53.050 -0.359 0.000 0.854 134 N CB -0.004 38.288 38.487 -0.325 0.000 1.041 134 N HN 0.574 nan 8.380 nan 0.000 0.510 135 F N 1.334 121.322 119.950 0.063 0.000 2.399 135 F HA 0.434 4.966 4.527 0.009 0.000 0.334 135 F C -1.766 174.066 175.800 0.053 0.000 1.097 135 F CA -2.303 55.744 58.000 0.079 0.000 1.076 135 F CB 0.979 40.070 39.000 0.151 0.000 1.162 135 F HN -0.195 nan 8.300 nan 0.000 0.495 136 P HA 0.163 nan 4.420 nan 0.000 0.274 136 P C -2.107 175.269 177.300 0.128 0.000 1.246 136 P CA -1.120 62.053 63.100 0.122 0.000 0.795 136 P CB 0.369 32.120 31.700 0.086 0.000 1.006 137 P HA -0.256 nan 4.420 nan 0.000 0.217 137 P C 0.873 178.202 177.300 0.048 0.000 1.158 137 P CA 1.739 64.866 63.100 0.044 0.000 0.887 137 P CB -0.100 31.584 31.700 -0.027 0.000 0.792 138 D N -1.570 118.824 120.400 -0.010 0.000 2.097 138 D HA -0.095 4.550 4.640 0.008 0.000 0.197 138 D C 1.873 178.144 176.300 -0.049 0.000 0.984 138 D CA 1.462 55.422 54.000 -0.067 0.000 0.826 138 D CB -0.845 39.912 40.800 -0.071 0.000 0.973 138 D HN 0.174 nan 8.370 nan 0.000 0.460 139 T N 0.350 114.900 114.554 -0.007 0.000 2.788 139 T HA -0.186 4.168 4.350 0.008 0.000 0.268 139 T C 1.799 176.432 174.700 -0.110 0.000 1.044 139 T CA 0.805 62.857 62.100 -0.081 0.000 1.139 139 T CB -0.454 68.373 68.868 -0.068 0.000 0.867 139 T HN 0.195 nan 8.240 nan 0.000 0.454 140 Y N 1.929 122.199 120.300 -0.050 0.000 2.097 140 Y HA -0.126 4.429 4.550 0.007 0.000 0.282 140 Y C 1.990 177.899 175.900 0.016 0.000 1.152 140 Y CA 1.188 59.308 58.100 0.034 0.000 1.136 140 Y CB -0.620 37.916 38.460 0.126 0.000 0.975 140 Y HN 0.118 nan 8.280 nan 0.000 0.498 141 L N 0.175 121.372 121.223 -0.044 0.000 2.046 141 L HA -0.222 4.122 4.340 0.008 0.000 0.208 141 L C 2.595 179.426 176.870 -0.066 0.000 1.077 141 L CA 2.000 56.782 54.840 -0.096 0.000 0.747 141 L CB -0.639 41.304 42.059 -0.194 0.000 0.896 141 L HN 0.346 nan 8.230 nan 0.000 0.432 142 E N 0.201 120.341 120.200 -0.101 0.000 2.072 142 E HA -0.217 4.138 4.350 0.008 0.000 0.191 142 E C 2.136 178.687 176.600 -0.083 0.000 0.985 142 E CA 0.928 57.297 56.400 -0.052 0.000 0.801 142 E CB 0.220 29.883 29.700 -0.062 0.000 0.750 142 E HN 0.215 nan 8.360 nan 0.000 0.452 143 K N 0.083 120.375 120.400 -0.179 0.000 2.103 143 K HA -0.109 4.216 4.320 0.008 0.000 0.207 143 K C 1.771 178.292 176.600 -0.132 0.000 1.048 143 K CA 0.974 57.144 56.287 -0.195 0.000 0.930 143 K CB -0.143 32.169 32.500 -0.313 0.000 0.716 143 K HN 0.332 nan 8.250 nan 0.000 0.444 144 M N 1.122 120.621 119.600 -0.167 0.000 2.628 144 M HA 0.021 4.506 4.480 0.008 0.000 0.232 144 M C -0.327 175.993 176.300 0.034 0.000 1.128 144 M CA 0.361 55.611 55.300 -0.085 0.000 1.040 144 M CB -0.418 32.062 32.600 -0.199 0.000 1.608 144 M HN -0.013 nan 8.290 nan 0.000 0.507 145 K N -0.569 119.827 120.400 -0.007 0.000 3.239 145 K HA -0.223 4.102 4.320 0.008 0.000 0.270 145 K C 0.553 177.123 176.600 -0.050 0.000 1.049 145 K CA 0.233 56.479 56.287 -0.068 0.000 0.769 145 K CB -3.013 29.330 32.500 -0.263 0.000 1.305 145 K HN 0.370 nan 8.250 nan 0.000 0.469 146 F N 0.650 120.606 119.950 0.010 0.000 2.082 146 F HA -0.340 4.190 4.527 0.005 0.000 0.298 146 F C 1.974 177.737 175.800 -0.061 0.000 1.091 146 F CA 2.094 60.159 58.000 0.109 0.000 1.230 146 F CB -0.352 38.542 39.000 -0.177 0.000 0.983 146 F HN 0.359 nan 8.300 nan 0.000 0.485 147 Y N 0.259 120.524 120.300 -0.059 0.000 2.639 147 Y HA -0.106 4.448 4.550 0.006 0.000 0.297 147 Y C 2.128 177.810 175.900 -0.365 0.000 1.151 147 Y CA 1.180 59.150 58.100 -0.216 0.000 1.335 147 Y CB -0.650 37.789 38.460 -0.036 0.000 0.994 147 Y HN 0.259 nan 8.280 nan 0.000 0.548 148 E N -1.115 118.792 120.200 -0.489 0.000 2.435 148 E HA -0.041 4.313 4.350 0.008 0.000 0.195 148 E C -0.604 175.510 176.600 -0.810 0.000 1.029 148 E CA 0.097 56.089 56.400 -0.680 0.000 0.865 148 E CB 0.115 29.264 29.700 -0.919 0.000 0.833 148 E HN 0.442 nan 8.360 nan 0.000 0.510 149 Y N 0.071 120.110 120.300 -0.435 0.000 2.419 149 Y HA 0.149 4.704 4.550 0.007 0.000 0.328 149 Y C 1.213 176.896 175.900 -0.363 0.000 1.162 149 Y CA -0.876 56.928 58.100 -0.493 0.000 1.174 149 Y CB 0.969 38.968 38.460 -0.769 0.000 1.228 149 Y HN -0.179 nan 8.280 nan 0.000 0.473 150 D N 1.195 121.473 120.400 -0.202 0.000 2.183 150 D HA 0.008 4.653 4.640 0.008 0.000 0.205 150 D C -0.370 175.979 176.300 0.081 0.000 0.962 150 D CA 1.380 55.309 54.000 -0.118 0.000 0.849 150 D CB 0.321 40.999 40.800 -0.203 0.000 0.978 150 D HN 0.404 nan 8.370 nan 0.000 0.488 151 F N -1.668 118.288 119.950 0.010 0.000 2.741 151 F HA 0.525 5.056 4.527 0.006 0.000 0.311 151 F C -1.812 174.039 175.800 0.084 0.000 1.149 151 F CA -1.665 56.428 58.000 0.155 0.000 0.930 151 F CB 0.462 39.623 39.000 0.269 0.000 1.312 151 F HN -0.406 nan 8.300 nan 0.000 0.450 152 F N 2.743 122.947 119.950 0.422 0.000 2.480 152 F HA 0.708 5.239 4.527 0.007 0.000 0.329 152 F C -0.314 175.722 175.800 0.393 0.000 1.091 152 F CA -1.094 57.067 58.000 0.268 0.000 0.972 152 F CB 1.860 40.952 39.000 0.153 0.000 1.150 152 F HN 0.267 nan 8.300 nan 0.000 0.467 153 I N 4.848 125.676 120.570 0.430 0.000 2.382 153 I HA 0.351 4.526 4.170 0.008 0.000 0.286 153 I C -0.393 175.857 176.117 0.222 0.000 1.002 153 I CA -0.524 60.959 61.300 0.306 0.000 1.135 153 I CB 1.387 39.483 38.000 0.160 0.000 1.288 153 I HN 0.451 nan 8.210 nan 0.000 0.448 154 I N 7.282 127.982 120.570 0.218 0.000 2.328 154 I HA 0.411 4.586 4.170 0.008 0.000 0.287 154 I C 0.016 176.364 176.117 0.386 0.000 1.012 154 I CA -0.335 61.132 61.300 0.278 0.000 1.195 154 I CB 1.261 39.416 38.000 0.258 0.000 1.350 154 I HN 0.321 nan 8.210 nan 0.000 0.464 155 I N 4.937 125.653 120.570 0.243 0.000 2.460 155 I HA 0.422 4.597 4.170 0.008 0.000 0.298 155 I C 0.102 176.258 176.117 0.066 0.000 0.989 155 I CA -0.276 61.120 61.300 0.160 0.000 1.173 155 I CB 1.995 39.989 38.000 -0.010 0.000 1.338 155 I HN 0.482 nan 8.210 nan 0.000 0.456 156 S N 3.159 118.788 115.700 -0.119 0.000 2.536 156 S HA 0.637 5.112 4.470 0.008 0.000 0.271 156 S C 0.178 174.606 174.600 -0.286 0.000 1.134 156 S CA -0.245 57.737 58.200 -0.363 0.000 0.897 156 S CB 1.866 64.483 63.200 -0.973 0.000 1.094 156 S HN 0.701 nan 8.310 nan 0.000 0.473 157 A N 2.787 125.490 122.820 -0.195 0.000 2.195 157 A HA 0.289 4.614 4.320 0.008 0.000 0.210 157 A C 1.414 178.912 177.584 -0.143 0.000 1.165 157 A CA 1.392 53.353 52.037 -0.126 0.000 0.806 157 A CB -0.524 18.432 19.000 -0.073 0.000 0.847 157 A HN 1.015 nan 8.150 nan 0.000 0.482 158 T N -1.996 112.433 114.554 -0.208 0.000 2.977 158 T HA 0.358 4.713 4.350 0.008 0.000 0.152 158 T C 0.540 175.100 174.700 -0.233 0.000 0.867 158 T CA 0.078 62.076 62.100 -0.171 0.000 0.917 158 T CB -0.094 68.700 68.868 -0.124 0.000 2.051 158 T HN 0.502 nan 8.240 nan 0.000 0.350 159 R N 0.453 120.814 120.500 -0.231 0.000 2.787 159 R HA 0.665 5.009 4.340 0.008 0.000 0.271 159 R C -1.525 174.592 176.300 -0.306 0.000 0.993 159 R CA -0.832 55.143 56.100 -0.209 0.000 0.993 159 R CB 0.788 31.022 30.300 -0.110 0.000 1.155 159 R HN 0.332 nan 8.270 nan 0.000 0.486 160 F N 1.720 121.601 119.950 -0.115 0.000 2.421 160 F HA 0.352 4.885 4.527 0.009 0.000 0.358 160 F C 0.519 176.282 175.800 -0.063 0.000 1.115 160 F CA -0.332 57.633 58.000 -0.058 0.000 1.160 160 F CB 1.215 40.186 39.000 -0.047 0.000 1.123 160 F HN 0.328 nan 8.300 nan 0.000 0.508 161 K N 2.357 122.809 120.400 0.086 0.000 2.102 161 K HA 0.151 4.476 4.320 0.008 0.000 0.244 161 K C 1.301 177.942 176.600 0.069 0.000 1.021 161 K CA -0.806 55.507 56.287 0.043 0.000 0.913 161 K CB 0.861 33.365 32.500 0.006 0.000 1.062 161 K HN 0.518 nan 8.250 nan 0.000 0.485 162 K N 1.438 121.857 120.400 0.031 0.000 2.074 162 K HA -0.285 4.040 4.320 0.008 0.000 0.209 162 K C 1.286 177.903 176.600 0.028 0.000 1.048 162 K CA 1.982 58.285 56.287 0.027 0.000 0.926 162 K CB -0.119 32.383 32.500 0.005 0.000 0.713 162 K HN 0.499 nan 8.250 nan 0.000 0.444 163 N N 0.450 119.159 118.700 0.015 0.000 2.018 163 N HA -0.189 4.556 4.740 0.008 0.000 0.196 163 N C 1.415 176.935 175.510 0.017 0.000 1.043 163 N CA 1.795 54.839 53.050 -0.010 0.000 0.856 163 N CB -0.158 38.309 38.487 -0.033 0.000 1.042 163 N HN 0.317 nan 8.380 nan 0.000 0.423 164 D N 1.020 121.475 120.400 0.092 0.000 2.104 164 D HA -0.146 4.498 4.640 0.008 0.000 0.194 164 D C 2.066 178.498 176.300 0.221 0.000 0.994 164 D CA 1.005 55.127 54.000 0.203 0.000 0.830 164 D CB -0.278 40.756 40.800 0.390 0.000 0.959 164 D HN 0.369 nan 8.370 nan 0.000 0.452 165 I N 1.501 122.190 120.570 0.198 0.000 2.226 165 I HA -0.225 3.950 4.170 0.008 0.000 0.245 165 I C 1.959 178.092 176.117 0.027 0.000 1.100 165 I CA 1.024 62.417 61.300 0.155 0.000 1.374 165 I CB -0.194 37.888 38.000 0.137 0.000 1.057 165 I HN -0.154 nan 8.210 nan 0.000 0.413 166 D N 0.935 121.335 120.400 0.002 0.000 2.178 166 D HA -0.095 4.549 4.640 0.008 0.000 0.202 166 D C 2.279 178.520 176.300 -0.097 0.000 0.974 166 D CA 1.192 55.164 54.000 -0.046 0.000 0.841 166 D CB -0.076 40.705 40.800 -0.033 0.000 0.953 166 D HN 0.349 nan 8.370 nan 0.000 0.478 167 I N 1.214 121.729 120.570 -0.091 0.000 2.226 167 I HA -0.258 3.917 4.170 0.008 0.000 0.245 167 I C 2.501 178.454 176.117 -0.274 0.000 1.100 167 I CA 0.926 62.146 61.300 -0.133 0.000 1.374 167 I CB -0.197 37.762 38.000 -0.069 0.000 1.057 167 I HN -0.078 nan 8.210 nan 0.000 0.413 168 A N 1.119 123.727 122.820 -0.353 0.000 1.883 168 A HA -0.255 4.070 4.320 0.008 0.000 0.217 168 A C 2.300 179.469 177.584 -0.692 0.000 1.186 168 A CA 1.873 53.418 52.037 -0.819 0.000 0.624 168 A CB -0.522 17.897 19.000 -0.969 0.000 0.822 168 A HN 0.342 nan 8.150 nan 0.000 0.444 169 K N -0.273 119.901 120.400 -0.376 0.000 2.063 169 K HA -0.077 4.247 4.320 0.008 0.000 0.208 169 K C 2.289 178.772 176.600 -0.195 0.000 1.048 169 K CA 1.215 57.367 56.287 -0.225 0.000 0.928 169 K CB -0.361 32.065 32.500 -0.122 0.000 0.713 169 K HN 0.450 nan 8.250 nan 0.000 0.442 170 A N 1.448 124.138 122.820 -0.216 0.000 1.898 170 A HA -0.130 4.195 4.320 0.008 0.000 0.216 170 A C 2.148 179.554 177.584 -0.297 0.000 1.181 170 A CA 1.225 53.123 52.037 -0.231 0.000 0.620 170 A CB -0.566 18.295 19.000 -0.232 0.000 0.819 170 A HN 0.169 nan 8.150 nan 0.000 0.442 171 I N -0.760 119.617 120.570 -0.322 0.000 2.179 171 I HA -0.229 3.945 4.170 0.008 0.000 0.242 171 I C 2.852 178.959 176.117 -0.017 0.000 1.088 171 I CA 1.580 62.746 61.300 -0.223 0.000 1.357 171 I CB -0.298 37.545 38.000 -0.260 0.000 1.051 171 I HN 0.415 nan 8.210 nan 0.000 0.409 172 S N 0.627 116.321 115.700 -0.010 0.000 2.370 172 S HA -0.251 4.223 4.470 0.008 0.000 0.226 172 S C 2.146 176.772 174.600 0.043 0.000 1.033 172 S CA 1.535 59.803 58.200 0.114 0.000 1.011 172 S CB -0.292 63.006 63.200 0.164 0.000 0.852 172 S HN 0.388 nan 8.310 nan 0.000 0.457 173 M N 0.068 119.651 119.600 -0.029 0.000 2.296 173 M HA 0.064 4.549 4.480 0.008 0.000 0.265 173 M C 1.383 177.671 176.300 -0.020 0.000 1.064 173 M CA 1.351 56.632 55.300 -0.031 0.000 1.109 173 M CB -0.116 32.443 32.600 -0.068 0.000 1.396 173 M HN 0.367 nan 8.290 nan 0.000 0.430 174 M N 0.322 119.896 119.600 -0.043 0.000 2.505 174 M HA 0.060 4.544 4.480 0.008 0.000 0.230 174 M C -0.214 176.191 176.300 0.176 0.000 1.153 174 M CA 0.167 55.475 55.300 0.013 0.000 0.997 174 M CB 0.358 32.808 32.600 -0.251 0.000 1.606 174 M HN 0.029 nan 8.290 nan 0.000 0.481 175 K N 0.755 121.237 120.400 0.138 0.000 3.167 175 K HA -0.144 4.180 4.320 0.008 0.000 0.272 175 K C -0.444 176.260 176.600 0.172 0.000 1.137 175 K CA 0.815 57.186 56.287 0.141 0.000 0.800 175 K CB -1.837 30.740 32.500 0.127 0.000 1.253 175 K HN 0.482 nan 8.250 nan 0.000 0.497 176 K N 0.711 121.242 120.400 0.218 0.000 2.385 176 K HA 0.348 4.673 4.320 0.008 0.000 0.248 176 K C -0.559 176.142 176.600 0.169 0.000 0.955 176 K CA -0.683 55.728 56.287 0.208 0.000 0.816 176 K CB 1.542 34.198 32.500 0.259 0.000 1.250 176 K HN 0.087 nan 8.250 nan 0.000 0.434 177 E N 2.181 122.452 120.200 0.119 0.000 2.301 177 E HA 0.255 4.610 4.350 0.008 0.000 0.275 177 E C -0.876 175.695 176.600 -0.048 0.000 1.030 177 E CA -0.462 55.877 56.400 -0.102 0.000 0.852 177 E CB 0.704 30.304 29.700 -0.167 0.000 1.060 177 E HN 0.340 nan 8.360 nan 0.000 0.401 178 F N 0.031 119.722 119.950 -0.432 0.000 2.613 178 F HA 0.651 5.182 4.527 0.006 0.000 0.314 178 F C -1.523 173.790 175.800 -0.811 0.000 1.075 178 F CA -1.218 56.548 58.000 -0.390 0.000 0.945 178 F CB 1.012 39.786 39.000 -0.377 0.000 1.310 178 F HN 0.251 nan 8.300 nan 0.000 0.467 179 Y N 1.153 121.443 120.300 -0.017 0.000 2.433 179 Y HA 0.531 5.086 4.550 0.008 0.000 0.337 179 Y C -1.341 174.550 175.900 -0.014 0.000 1.026 179 Y CA -1.402 56.673 58.100 -0.042 0.000 1.037 179 Y CB 1.809 40.282 38.460 0.021 0.000 1.245 179 Y HN 0.583 nan 8.280 nan 0.000 0.443 180 F N 2.682 122.791 119.950 0.265 0.000 2.420 180 F HA 0.565 5.097 4.527 0.008 0.000 0.352 180 F C -0.122 175.873 175.800 0.325 0.000 1.108 180 F CA -0.813 57.256 58.000 0.115 0.000 1.162 180 F CB 0.962 39.701 39.000 -0.436 0.000 1.118 180 F HN 0.092 nan 8.300 nan 0.000 0.510 181 V N 4.976 125.226 119.914 0.560 0.000 2.444 181 V HA 0.416 4.541 4.120 0.008 0.000 0.294 181 V C -0.271 176.076 176.094 0.422 0.000 1.022 181 V CA -0.901 61.626 62.300 0.379 0.000 0.850 181 V CB 1.589 33.421 31.823 0.014 0.000 0.992 181 V HN 0.544 nan 8.190 nan 0.000 0.426 182 R N 3.644 124.371 120.500 0.379 0.000 2.215 182 R HA 0.440 4.784 4.340 0.008 0.000 0.337 182 R C 0.212 176.556 176.300 0.072 0.000 1.010 182 R CA -0.123 56.108 56.100 0.218 0.000 0.871 182 R CB 1.281 31.744 30.300 0.271 0.000 1.134 182 R HN 0.929 nan 8.270 nan 0.000 0.477 183 T N 0.076 114.638 114.554 0.014 0.000 2.810 183 T HA 0.274 4.628 4.350 0.008 0.000 0.277 183 T C 0.281 174.972 174.700 -0.015 0.000 0.973 183 T CA -0.613 61.494 62.100 0.011 0.000 0.949 183 T CB 0.699 69.584 68.868 0.028 0.000 1.075 183 T HN 0.617 nan 8.240 nan 0.000 0.537 184 K N -0.584 119.819 120.400 0.005 0.000 3.088 184 K HA -0.186 4.139 4.320 0.008 0.000 0.273 184 K C 1.289 177.855 176.600 -0.056 0.000 1.111 184 K CA 0.605 56.887 56.287 -0.008 0.000 0.803 184 K CB -2.398 30.096 32.500 -0.010 0.000 1.226 184 K HN 0.692 nan 8.250 nan 0.000 0.485 185 V N -1.036 118.800 119.914 -0.130 0.000 2.594 185 V HA -0.275 3.849 4.120 0.008 0.000 0.253 185 V C 2.298 178.259 176.094 -0.223 0.000 1.069 185 V CA 2.039 64.205 62.300 -0.224 0.000 1.082 185 V CB -0.379 31.200 31.823 -0.408 0.000 0.680 185 V HN 0.424 nan 8.190 nan 0.000 0.469 186 D N 0.998 121.303 120.400 -0.158 0.000 2.144 186 D HA -0.228 4.417 4.640 0.008 0.000 0.199 186 D C 2.219 178.545 176.300 0.043 0.000 0.984 186 D CA 1.725 55.746 54.000 0.035 0.000 0.834 186 D CB -0.332 40.582 40.800 0.190 0.000 0.955 186 D HN 0.553 nan 8.370 nan 0.000 0.465 187 S N 0.304 116.013 115.700 0.015 0.000 2.383 187 S HA -0.149 4.326 4.470 0.008 0.000 0.227 187 S C 1.609 176.212 174.600 0.005 0.000 1.026 187 S CA 1.211 59.419 58.200 0.013 0.000 0.981 187 S CB -0.244 62.958 63.200 0.004 0.000 0.818 187 S HN 0.168 nan 8.310 nan 0.000 0.472 188 D N 0.910 121.306 120.400 -0.007 0.000 2.097 188 D HA -0.052 4.592 4.640 0.008 0.000 0.197 188 D C 1.956 178.279 176.300 0.038 0.000 0.984 188 D CA 1.385 55.388 54.000 0.005 0.000 0.826 188 D CB -0.195 40.600 40.800 -0.008 0.000 0.973 188 D HN 0.452 nan 8.370 nan 0.000 0.460 189 I N 1.171 121.775 120.570 0.056 0.000 2.226 189 I HA -0.223 3.952 4.170 0.008 0.000 0.245 189 I C 2.494 178.648 176.117 0.063 0.000 1.100 189 I CA 0.957 62.331 61.300 0.124 0.000 1.374 189 I CB -0.379 37.722 38.000 0.170 0.000 1.057 189 I HN -0.042 nan 8.210 nan 0.000 0.413 190 T N 0.851 115.429 114.554 0.040 0.000 2.708 190 T HA -0.139 4.216 4.350 0.008 0.000 0.266 190 T C 1.716 176.384 174.700 -0.053 0.000 1.037 190 T CA 1.552 63.653 62.100 0.002 0.000 1.146 190 T CB -0.316 68.564 68.868 0.021 0.000 0.865 190 T HN 0.289 nan 8.240 nan 0.000 0.435 191 N N 1.158 119.835 118.700 -0.038 0.000 2.120 191 N HA -0.066 4.679 4.740 0.008 0.000 0.188 191 N C 1.896 177.345 175.510 -0.101 0.000 1.024 191 N CA 1.035 54.052 53.050 -0.055 0.000 0.852 191 N CB -0.270 38.200 38.487 -0.028 0.000 1.003 191 N HN 0.569 nan 8.380 nan 0.000 0.424 192 E N 0.262 120.400 120.200 -0.103 0.000 2.107 192 E HA 0.038 4.393 4.350 0.008 0.000 0.191 192 E C 1.636 177.853 176.600 -0.639 0.000 0.982 192 E CA 0.837 57.137 56.400 -0.167 0.000 0.809 192 E CB 0.019 29.778 29.700 0.099 0.000 0.756 192 E HN 0.345 nan 8.360 nan 0.000 0.459 193 A N 1.230 123.603 122.820 -0.745 0.000 2.072 193 A HA -0.073 4.251 4.320 0.008 0.000 0.216 193 A C 1.007 178.301 177.584 -0.482 0.000 1.156 193 A CA -0.010 51.402 52.037 -1.042 0.000 0.701 193 A CB 0.018 18.684 19.000 -0.557 0.000 0.816 193 A HN 0.082 nan 8.150 nan 0.000 0.458 194 D N 0.486 120.717 120.400 -0.281 0.000 2.662 194 D HA 0.152 4.797 4.640 0.008 0.000 0.237 194 D C 1.394 177.608 176.300 -0.143 0.000 1.154 194 D CA 1.770 55.675 54.000 -0.158 0.000 0.861 194 D CB 0.010 40.746 40.800 -0.106 0.000 1.146 194 D HN 0.611 nan 8.370 nan 0.000 0.518 195 G N 3.491 112.231 108.800 -0.100 0.000 2.189 195 G HA2 -0.265 3.700 3.960 0.008 0.000 0.267 195 G HA3 -0.265 3.700 3.960 0.008 0.000 0.267 195 G C 0.307 175.166 174.900 -0.069 0.000 0.975 195 G CA 0.440 45.498 45.100 -0.069 0.000 0.644 195 G HN 0.596 nan 8.290 nan 0.000 0.537 196 E N 0.896 121.027 120.200 -0.115 0.000 2.349 196 E HA 0.414 4.769 4.350 0.008 0.000 0.262 196 E C -1.960 174.644 176.600 0.006 0.000 1.088 196 E CA -1.590 54.769 56.400 -0.069 0.000 0.899 196 E CB 0.351 29.946 29.700 -0.175 0.000 1.044 196 E HN 0.192 nan 8.360 nan 0.000 0.420 197 P HA -0.044 nan 4.420 nan 0.000 0.271 197 P C 0.775 178.132 177.300 0.096 0.000 1.233 197 P CA -0.018 63.119 63.100 0.063 0.000 0.789 197 P CB 0.390 32.128 31.700 0.063 0.000 0.951 198 Q N -0.044 119.799 119.800 0.072 0.000 2.248 198 Q HA -0.200 4.145 4.340 0.008 0.000 0.208 198 Q C 1.207 177.266 176.000 0.098 0.000 0.984 198 Q CA 2.137 57.987 55.803 0.078 0.000 0.875 198 Q CB -1.353 27.415 28.738 0.049 0.000 0.910 198 Q HN 0.569 nan 8.270 nan 0.000 0.433 199 T N -1.735 112.872 114.554 0.089 0.000 3.025 199 T HA -0.109 4.245 4.350 0.008 0.000 0.270 199 T C 0.446 175.197 174.700 0.086 0.000 1.126 199 T CA -0.076 62.065 62.100 0.069 0.000 1.105 199 T CB -0.576 68.321 68.868 0.049 0.000 0.884 199 T HN 0.337 nan 8.240 nan 0.000 0.522 200 F N 3.352 123.309 119.950 0.010 0.000 2.623 200 F HA 0.175 4.706 4.527 0.008 0.000 0.383 200 F C 0.393 176.203 175.800 0.016 0.000 1.077 200 F CA -0.820 57.187 58.000 0.013 0.000 1.268 200 F CB 0.250 39.259 39.000 0.015 0.000 1.053 200 F HN 0.007 nan 8.300 nan 0.000 0.571 201 D N 6.731 126.688 120.400 -0.737 0.000 2.468 201 D HA 0.090 4.735 4.640 0.008 0.000 0.218 201 D C 0.759 176.742 176.300 -0.527 0.000 1.155 201 D CA -0.020 53.696 54.000 -0.473 0.000 0.924 201 D CB 0.694 41.294 40.800 -0.334 0.000 1.029 201 D HN 0.671 nan 8.370 nan 0.000 0.515 202 K N 1.884 122.191 120.400 -0.155 0.000 2.097 202 K HA -0.151 4.173 4.320 0.008 0.000 0.205 202 K C 1.661 178.280 176.600 0.032 0.000 1.050 202 K CA 0.731 57.059 56.287 0.068 0.000 0.938 202 K CB 0.322 32.954 32.500 0.219 0.000 0.718 202 K HN 0.426 nan 8.250 nan 0.000 0.442 203 E N 1.807 122.009 120.200 0.003 0.000 2.077 203 E HA -0.242 4.113 4.350 0.008 0.000 0.193 203 E C 2.055 178.648 176.600 -0.012 0.000 0.989 203 E CA 1.256 57.667 56.400 0.019 0.000 0.800 203 E CB 0.104 29.807 29.700 0.005 0.000 0.746 203 E HN 0.139 nan 8.360 nan 0.000 0.452 204 K N 0.377 120.734 120.400 -0.072 0.000 2.103 204 K HA -0.148 4.177 4.320 0.008 0.000 0.207 204 K C 2.005 178.571 176.600 -0.057 0.000 1.048 204 K CA 1.404 57.643 56.287 -0.080 0.000 0.930 204 K CB -0.017 32.401 32.500 -0.137 0.000 0.716 204 K HN 0.079 nan 8.250 nan 0.000 0.444 205 V N 1.537 121.419 119.914 -0.053 0.000 2.287 205 V HA -0.275 3.849 4.120 0.008 0.000 0.248 205 V C 2.350 178.448 176.094 0.007 0.000 1.053 205 V CA 1.462 63.761 62.300 -0.002 0.000 1.027 205 V CB -0.410 31.451 31.823 0.064 0.000 0.646 205 V HN 0.256 nan 8.190 nan 0.000 0.447 206 L N -0.378 120.856 121.223 0.019 0.000 2.027 206 L HA -0.187 4.158 4.340 0.008 0.000 0.206 206 L C 2.567 179.447 176.870 0.017 0.000 1.074 206 L CA 2.094 56.948 54.840 0.024 0.000 0.745 206 L CB -1.112 40.986 42.059 0.065 0.000 0.898 206 L HN 0.426 nan 8.230 nan 0.000 0.433 207 Q N -0.509 119.298 119.800 0.011 0.000 2.096 207 Q HA -0.247 4.098 4.340 0.008 0.000 0.204 207 Q C 1.645 177.639 176.000 -0.009 0.000 0.982 207 Q CA 2.010 57.814 55.803 0.002 0.000 0.850 207 Q CB -0.001 28.733 28.738 -0.006 0.000 0.901 207 Q HN 0.486 nan 8.270 nan 0.000 0.422 208 D N 0.416 120.807 120.400 -0.015 0.000 2.097 208 D HA -0.140 4.505 4.640 0.008 0.000 0.195 208 D C 1.958 178.246 176.300 -0.020 0.000 0.989 208 D CA 1.205 55.193 54.000 -0.021 0.000 0.827 208 D CB -0.242 40.544 40.800 -0.023 0.000 0.966 208 D HN 0.382 nan 8.370 nan 0.000 0.456 209 I N 0.821 121.384 120.570 -0.012 0.000 2.226 209 I HA -0.244 3.930 4.170 0.008 0.000 0.245 209 I C 2.554 178.668 176.117 -0.006 0.000 1.100 209 I CA 0.996 62.290 61.300 -0.009 0.000 1.374 209 I CB -0.127 37.874 38.000 0.002 0.000 1.057 209 I HN -0.066 nan 8.210 nan 0.000 0.413 210 R N 0.254 120.757 120.500 0.004 0.000 2.070 210 R HA -0.202 4.143 4.340 0.008 0.000 0.233 210 R C 2.330 178.619 176.300 -0.019 0.000 1.137 210 R CA 1.435 57.539 56.100 0.006 0.000 0.945 210 R CB -0.732 29.571 30.300 0.006 0.000 0.845 210 R HN 0.225 nan 8.270 nan 0.000 0.430 211 L N 1.687 122.895 121.223 -0.025 0.000 2.046 211 L HA -0.172 4.172 4.340 0.008 0.000 0.208 211 L C 1.377 178.210 176.870 -0.063 0.000 1.077 211 L CA 1.833 56.652 54.840 -0.034 0.000 0.747 211 L CB -0.619 41.423 42.059 -0.028 0.000 0.896 211 L HN 0.184 nan 8.230 nan 0.000 0.432 212 N N -1.706 116.951 118.700 -0.072 0.000 2.120 212 N HA -0.212 4.533 4.740 0.008 0.000 0.188 212 N C 1.847 177.243 175.510 -0.189 0.000 1.024 212 N CA 1.467 54.455 53.050 -0.103 0.000 0.852 212 N CB -0.308 38.130 38.487 -0.082 0.000 1.003 212 N HN 0.415 nan 8.380 nan 0.000 0.424 213 C N 0.162 119.333 119.300 -0.215 0.000 2.432 213 C HA -0.040 4.425 4.460 0.008 0.000 0.277 213 C C 2.806 177.399 174.990 -0.663 0.000 1.249 213 C CA 0.306 59.029 59.018 -0.490 0.000 1.725 213 C CB -0.859 26.712 27.740 -0.282 0.000 2.028 213 C HN 0.274 nan 8.230 nan 0.000 0.477 214 V N 1.361 121.152 119.914 -0.205 0.000 2.343 214 V HA -0.250 3.875 4.120 0.008 0.000 0.247 214 V C 2.029 178.092 176.094 -0.051 0.000 1.051 214 V CA 2.260 64.563 62.300 0.005 0.000 1.036 214 V CB -0.907 30.945 31.823 0.047 0.000 0.654 214 V HN 0.596 nan 8.190 nan 0.000 0.451 215 N N -0.554 118.085 118.700 -0.101 0.000 2.120 215 N HA -0.174 4.571 4.740 0.008 0.000 0.188 215 N C 1.842 177.286 175.510 -0.111 0.000 1.024 215 N CA 1.769 54.772 53.050 -0.077 0.000 0.852 215 N CB -0.171 38.272 38.487 -0.075 0.000 1.003 215 N HN 0.433 nan 8.380 nan 0.000 0.424 216 T N 0.539 114.956 114.554 -0.228 0.000 2.708 216 T HA -0.099 4.256 4.350 0.008 0.000 0.266 216 T C 1.375 175.958 174.700 -0.194 0.000 1.037 216 T CA 1.044 62.989 62.100 -0.260 0.000 1.146 216 T CB -0.328 68.301 68.868 -0.398 0.000 0.865 216 T HN 0.132 nan 8.240 nan 0.000 0.435 217 F N 1.642 121.507 119.950 -0.141 0.000 2.102 217 F HA -0.000 4.532 4.527 0.009 0.000 0.298 217 F C 2.549 178.314 175.800 -0.058 0.000 1.105 217 F CA 0.848 58.761 58.000 -0.145 0.000 1.239 217 F CB -0.720 38.170 39.000 -0.183 0.000 0.991 217 F HN 0.021 nan 8.300 nan 0.000 0.474 218 R N 0.043 120.634 120.500 0.151 0.000 2.096 218 R HA -0.179 4.166 4.340 0.008 0.000 0.235 218 R C 2.142 178.470 176.300 0.047 0.000 1.127 218 R CA 1.407 57.560 56.100 0.088 0.000 0.968 218 R CB -0.574 29.763 30.300 0.061 0.000 0.861 218 R HN 0.396 nan 8.270 nan 0.000 0.440 219 E N 0.953 121.164 120.200 0.019 0.000 2.160 219 E HA -0.167 4.187 4.350 0.008 0.000 0.195 219 E C 1.083 177.690 176.600 0.012 0.000 0.991 219 E CA 1.004 57.405 56.400 0.002 0.000 0.810 219 E CB 0.060 29.746 29.700 -0.024 0.000 0.742 219 E HN 0.283 nan 8.360 nan 0.000 0.466 220 N N -0.651 118.066 118.700 0.028 0.000 2.370 220 N HA 0.019 4.764 4.740 0.008 0.000 0.198 220 N C 0.543 176.077 175.510 0.039 0.000 1.156 220 N CA 0.802 53.873 53.050 0.034 0.000 0.839 220 N CB 1.166 39.682 38.487 0.047 0.000 0.989 220 N HN 0.371 nan 8.380 nan 0.000 0.468 221 G N 0.939 109.765 108.800 0.044 0.000 2.176 221 G HA2 -0.218 3.747 3.960 0.008 0.000 0.232 221 G HA3 -0.218 3.747 3.960 0.008 0.000 0.232 221 G C 0.022 174.953 174.900 0.052 0.000 0.986 221 G CA -0.445 44.677 45.100 0.038 0.000 0.643 221 G HN 0.283 nan 8.290 nan 0.000 0.522 222 I N 1.511 122.132 120.570 0.085 0.000 2.306 222 I HA 0.498 4.673 4.170 0.008 0.000 0.288 222 I C 1.622 177.806 176.117 0.112 0.000 1.036 222 I CA -0.126 61.240 61.300 0.110 0.000 1.221 222 I CB 1.348 39.437 38.000 0.148 0.000 1.385 222 I HN 0.116 nan 8.210 nan 0.000 0.472 223 A N 5.472 128.342 122.820 0.083 0.000 1.898 223 A HA -0.050 4.275 4.320 0.008 0.000 0.216 223 A C 1.022 178.641 177.584 0.058 0.000 1.181 223 A CA 1.237 53.311 52.037 0.062 0.000 0.620 223 A CB -0.084 18.941 19.000 0.042 0.000 0.819 223 A HN 0.754 nan 8.150 nan 0.000 0.442 224 E N 0.546 120.779 120.200 0.055 0.000 3.303 224 E HA 0.219 4.573 4.350 0.008 0.000 0.215 224 E C -2.773 173.830 176.600 0.006 0.000 1.181 224 E CA -1.827 54.584 56.400 0.019 0.000 0.998 224 E CB 1.030 30.718 29.700 -0.020 0.000 1.312 224 E HN 0.386 nan 8.360 nan 0.000 0.412 225 P HA 0.193 nan 4.420 nan 0.000 0.287 225 P C -2.566 174.739 177.300 0.009 0.000 1.307 225 P CA -1.513 61.635 63.100 0.079 0.000 0.777 225 P CB 0.655 32.376 31.700 0.035 0.000 0.883 226 P HA 0.253 nan 4.420 nan 0.000 0.276 226 P C -0.604 176.696 177.300 0.001 0.000 1.243 226 P CA -0.222 62.836 63.100 -0.070 0.000 0.768 226 P CB 0.818 32.532 31.700 0.023 0.000 0.856 227 I N 4.374 124.787 120.570 -0.262 0.000 2.498 227 I HA 0.535 4.709 4.170 0.008 0.000 0.290 227 I C -1.655 174.159 176.117 -0.506 0.000 1.032 227 I CA -1.252 59.978 61.300 -0.116 0.000 1.073 227 I CB 1.063 39.107 38.000 0.073 0.000 1.251 227 I HN 0.086 nan 8.210 nan 0.000 0.426 228 F N 7.248 127.304 119.950 0.177 0.000 2.536 228 F HA 0.515 5.046 4.527 0.007 0.000 0.322 228 F C -0.791 175.075 175.800 0.111 0.000 1.144 228 F CA -0.645 57.428 58.000 0.120 0.000 0.924 228 F CB 1.557 40.601 39.000 0.073 0.000 1.181 228 F HN 0.117 nan 8.300 nan 0.000 0.438 229 L N 5.804 127.158 121.223 0.217 0.000 2.264 229 L HA 0.721 5.066 4.340 0.008 0.000 0.289 229 L C -0.653 176.286 176.870 0.115 0.000 1.044 229 L CA -0.799 54.120 54.840 0.132 0.000 0.807 229 L CB 1.117 43.218 42.059 0.070 0.000 1.192 229 L HN 0.577 nan 8.230 nan 0.000 0.425 230 L N 1.383 122.634 121.223 0.047 0.000 2.654 230 L HA 0.786 5.130 4.340 0.008 0.000 0.257 230 L C -0.574 176.349 176.870 0.090 0.000 1.093 230 L CA -0.691 54.210 54.840 0.102 0.000 0.903 230 L CB 1.841 43.862 42.059 -0.064 0.000 1.520 230 L HN 0.312 nan 8.230 nan 0.000 0.402 231 S N -0.423 115.471 115.700 0.323 0.000 2.647 231 S HA 0.490 4.965 4.470 0.008 0.000 0.300 231 S C -0.053 174.793 174.600 0.409 0.000 1.129 231 S CA -0.635 57.748 58.200 0.304 0.000 1.029 231 S CB 0.724 64.155 63.200 0.384 0.000 1.007 231 S HN 0.677 nan 8.310 nan 0.000 0.484 232 N N 3.545 122.440 118.700 0.326 0.000 2.520 232 N HA 0.005 4.749 4.740 0.008 0.000 0.185 232 N C 0.836 176.453 175.510 0.178 0.000 1.068 232 N CA 0.749 53.998 53.050 0.332 0.000 0.911 232 N CB 0.079 38.708 38.487 0.237 0.000 0.961 232 N HN 0.647 nan 8.380 nan 0.000 0.446 233 K N 0.078 120.576 120.400 0.162 0.000 2.404 233 K HA 0.107 4.432 4.320 0.008 0.000 0.194 233 K C 0.216 176.862 176.600 0.075 0.000 1.023 233 K CA 0.090 56.433 56.287 0.093 0.000 1.094 233 K CB 0.285 32.840 32.500 0.091 0.000 0.841 233 K HN 0.121 nan 8.250 nan 0.000 0.523 234 N N 0.701 119.477 118.700 0.126 0.000 2.716 234 N HA 0.003 4.747 4.740 0.008 0.000 0.245 234 N C 0.244 175.789 175.510 0.057 0.000 1.495 234 N CA -0.143 52.926 53.050 0.032 0.000 0.759 234 N CB 1.106 39.624 38.487 0.051 0.000 1.261 234 N HN -0.171 nan 8.380 nan 0.000 0.515 235 V N 1.041 120.906 119.914 -0.082 0.000 2.688 235 V HA -0.210 3.915 4.120 0.008 0.000 0.256 235 V C 1.578 177.590 176.094 -0.137 0.000 1.084 235 V CA 1.732 63.860 62.300 -0.287 0.000 1.103 235 V CB -0.519 30.938 31.823 -0.610 0.000 0.688 235 V HN 0.780 nan 8.190 nan 0.000 0.480 236 C N -0.367 118.849 119.300 -0.141 0.000 2.514 236 C HA 0.178 4.642 4.460 0.008 0.000 0.271 236 C C 1.282 176.340 174.990 0.113 0.000 1.399 236 C CA -0.115 58.854 59.018 -0.082 0.000 1.765 236 C CB -1.553 26.073 27.740 -0.191 0.000 1.893 236 C HN 0.678 nan 8.230 nan 0.000 0.531 237 H N -3.477 115.578 119.070 -0.025 0.000 2.810 237 H HA 0.494 5.055 4.556 0.007 0.000 0.316 237 H C -0.010 175.315 175.328 -0.005 0.000 1.426 237 H CA -0.849 55.104 56.048 -0.159 0.000 1.413 237 H CB 0.773 30.229 29.762 -0.510 0.000 1.874 237 H HN 0.208 nan 8.280 nan 0.000 0.737 238 Y N -0.590 119.874 120.300 0.273 0.000 2.910 238 Y HA -0.377 4.178 4.550 0.007 0.000 0.465 238 Y C 0.866 176.890 175.900 0.208 0.000 1.206 238 Y CA 0.406 58.627 58.100 0.202 0.000 2.474 238 Y CB -0.897 37.686 38.460 0.205 0.000 1.242 238 Y HN 0.635 nan 8.280 nan 0.000 0.634 239 D N -0.127 120.519 120.400 0.411 0.000 2.325 239 D HA 0.083 4.728 4.640 0.008 0.000 0.225 239 D C 1.216 177.716 176.300 0.333 0.000 1.096 239 D CA 0.255 54.462 54.000 0.346 0.000 0.844 239 D CB -0.315 40.701 40.800 0.360 0.000 0.925 239 D HN 0.239 nan 8.370 nan 0.000 0.513 240 F N 1.458 121.559 119.950 0.251 0.000 2.102 240 F HA -0.031 4.501 4.527 0.007 0.000 0.298 240 F C -0.640 175.212 175.800 0.086 0.000 1.105 240 F CA 0.462 58.557 58.000 0.159 0.000 1.239 240 F CB -1.216 37.862 39.000 0.131 0.000 0.991 240 F HN 0.048 nan 8.300 nan 0.000 0.474 241 P HA -0.149 nan 4.420 nan 0.000 0.215 241 P C 2.115 179.510 177.300 0.157 0.000 1.153 241 P CA 1.556 64.764 63.100 0.181 0.000 0.853 241 P CB -0.001 31.786 31.700 0.146 0.000 0.788 242 V N -0.470 119.567 119.914 0.206 0.000 2.407 242 V HA -0.213 3.912 4.120 0.008 0.000 0.248 242 V C 2.373 178.581 176.094 0.190 0.000 1.055 242 V CA 1.530 63.968 62.300 0.231 0.000 1.049 242 V CB -1.206 30.809 31.823 0.319 0.000 0.662 242 V HN 0.066 nan 8.190 nan 0.000 0.455 243 L N -0.372 120.879 121.223 0.045 0.000 2.017 243 L HA -0.168 4.177 4.340 0.008 0.000 0.208 243 L C 2.283 178.994 176.870 -0.266 0.000 1.073 243 L CA 2.077 56.605 54.840 -0.521 0.000 0.745 243 L CB -0.513 41.189 42.059 -0.596 0.000 0.894 243 L HN 0.227 nan 8.230 nan 0.000 0.432 244 M N -0.839 118.731 119.600 -0.049 0.000 2.117 244 M HA -0.223 4.262 4.480 0.008 0.000 0.262 244 M C 1.847 178.108 176.300 -0.066 0.000 1.065 244 M CA 2.062 57.328 55.300 -0.057 0.000 1.114 244 M CB -0.612 31.956 32.600 -0.053 0.000 1.361 244 M HN 0.242 nan 8.290 nan 0.000 0.408 245 D N 0.217 120.607 120.400 -0.015 0.000 2.144 245 D HA -0.152 4.493 4.640 0.008 0.000 0.199 245 D C 1.908 178.218 176.300 0.018 0.000 0.984 245 D CA 1.119 55.127 54.000 0.014 0.000 0.834 245 D CB 0.007 40.841 40.800 0.056 0.000 0.955 245 D HN 0.064 nan 8.370 nan 0.000 0.465 246 K N 0.416 120.821 120.400 0.009 0.000 2.057 246 K HA -0.002 4.323 4.320 0.008 0.000 0.206 246 K C 1.878 178.428 176.600 -0.084 0.000 1.050 246 K CA 0.911 57.214 56.287 0.025 0.000 0.935 246 K CB -0.441 32.146 32.500 0.145 0.000 0.715 246 K HN 0.141 nan 8.250 nan 0.000 0.439 247 L N 0.367 121.444 121.223 -0.242 0.000 2.046 247 L HA -0.172 4.172 4.340 0.008 0.000 0.208 247 L C 2.261 179.103 176.870 -0.047 0.000 1.077 247 L CA 0.822 55.462 54.840 -0.334 0.000 0.747 247 L CB -0.486 41.417 42.059 -0.260 0.000 0.896 247 L HN 0.183 nan 8.230 nan 0.000 0.432 248 I N -0.625 119.974 120.570 0.048 0.000 2.226 248 I HA -0.271 3.904 4.170 0.008 0.000 0.245 248 I C 2.805 178.966 176.117 0.074 0.000 1.100 248 I CA 1.435 62.791 61.300 0.093 0.000 1.374 248 I CB -1.008 37.005 38.000 0.023 0.000 1.057 248 I HN 0.241 nan 8.210 nan 0.000 0.413 249 S N 0.629 116.363 115.700 0.057 0.000 2.382 249 S HA -0.195 4.279 4.470 0.008 0.000 0.228 249 S C 1.534 176.171 174.600 0.062 0.000 1.027 249 S CA 1.624 59.866 58.200 0.069 0.000 0.991 249 S CB -0.160 63.081 63.200 0.069 0.000 0.823 249 S HN 0.369 nan 8.310 nan 0.000 0.469 250 D N 0.419 120.848 120.400 0.048 0.000 2.312 250 D HA 0.115 4.759 4.640 0.008 0.000 0.211 250 D C 0.281 176.613 176.300 0.054 0.000 0.964 250 D CA 0.166 54.199 54.000 0.054 0.000 0.877 250 D CB -0.218 40.629 40.800 0.078 0.000 0.924 250 D HN 0.275 nan 8.370 nan 0.000 0.515 251 L N 0.974 122.227 121.223 0.051 0.000 2.436 251 L HA 0.251 4.596 4.340 0.008 0.000 0.265 251 L C -1.978 174.899 176.870 0.012 0.000 1.168 251 L CA -1.747 53.116 54.840 0.039 0.000 0.815 251 L CB 0.111 42.196 42.059 0.045 0.000 1.109 251 L HN -0.219 nan 8.230 nan 0.000 0.462 252 P HA 0.157 nan 4.420 nan 0.000 0.268 252 P C 1.116 178.380 177.300 -0.060 0.000 1.205 252 P CA -0.074 63.001 63.100 -0.041 0.000 0.771 252 P CB 0.544 32.185 31.700 -0.099 0.000 0.858 253 I N 1.937 122.540 120.570 0.055 0.000 2.091 253 I HA -0.368 3.806 4.170 0.008 0.000 0.240 253 I C 2.205 178.402 176.117 0.133 0.000 1.046 253 I CA 2.100 63.468 61.300 0.114 0.000 1.306 253 I CB -0.892 37.189 38.000 0.136 0.000 1.018 253 I HN 0.530 nan 8.210 nan 0.000 0.404 254 Y N 1.456 121.821 120.300 0.110 0.000 2.483 254 Y HA -0.112 4.441 4.550 0.006 0.000 0.291 254 Y C 2.019 178.001 175.900 0.137 0.000 1.143 254 Y CA 0.936 59.104 58.100 0.114 0.000 1.289 254 Y CB -0.811 37.689 38.460 0.067 0.000 0.983 254 Y HN 0.049 nan 8.280 nan 0.000 0.556 255 K N 0.478 120.558 120.400 -0.534 0.000 2.400 255 K HA 0.077 4.401 4.320 0.008 0.000 0.194 255 K C 1.905 178.483 176.600 -0.036 0.000 1.033 255 K CA 0.378 56.462 56.287 -0.338 0.000 1.021 255 K CB 0.002 32.231 32.500 -0.452 0.000 0.808 255 K HN 0.377 nan 8.250 nan 0.000 0.505 256 R N 0.311 120.838 120.500 0.044 0.000 2.081 256 R HA -0.141 4.204 4.340 0.008 0.000 0.235 256 R C 2.336 178.600 176.300 -0.060 0.000 1.131 256 R CA 1.274 57.411 56.100 0.061 0.000 0.960 256 R CB -0.481 29.913 30.300 0.157 0.000 0.856 256 R HN 0.336 nan 8.270 nan 0.000 0.436 257 H N 1.494 120.564 119.070 -0.000 0.000 2.265 257 H HA -0.145 4.415 4.556 0.007 0.000 0.295 257 H C 1.443 176.738 175.328 -0.056 0.000 1.084 257 H CA 2.184 58.208 56.048 -0.040 0.000 1.261 257 H CB -0.164 29.739 29.762 0.235 0.000 1.360 257 H HN 0.308 nan 8.280 nan 0.000 0.487 258 N N -0.784 117.992 118.700 0.126 0.000 2.104 258 N HA -0.166 4.578 4.740 0.008 0.000 0.190 258 N C 1.875 177.384 175.510 -0.002 0.000 1.024 258 N CA 1.005 54.097 53.050 0.070 0.000 0.853 258 N CB -0.177 38.393 38.487 0.138 0.000 1.008 258 N HN 0.166 nan 8.380 nan 0.000 0.424 259 F N 1.613 121.463 119.950 -0.167 0.000 2.163 259 F HA -0.002 4.530 4.527 0.008 0.000 0.297 259 F C 2.328 177.978 175.800 -0.251 0.000 1.094 259 F CA 0.825 58.721 58.000 -0.173 0.000 1.290 259 F CB -0.471 38.468 39.000 -0.102 0.000 1.017 259 F HN -0.076 nan 8.300 nan 0.000 0.483 260 M N 0.626 120.002 119.600 -0.374 0.000 2.065 260 M HA -0.155 4.329 4.480 0.008 0.000 0.259 260 M C 2.226 178.201 176.300 -0.541 0.000 1.069 260 M CA 2.443 57.394 55.300 -0.581 0.000 1.110 260 M CB -0.962 31.112 32.600 -0.877 0.000 1.328 260 M HN 0.086 nan 8.290 nan 0.000 0.405 261 V N -1.493 118.107 119.914 -0.524 0.000 2.913 261 V HA -0.088 4.037 4.120 0.008 0.000 0.260 261 V C 2.025 177.851 176.094 -0.446 0.000 1.098 261 V CA 1.829 63.840 62.300 -0.482 0.000 1.121 261 V CB -2.091 29.486 31.823 -0.410 0.000 0.714 261 V HN 0.707 nan 8.190 nan 0.000 0.487 262 S N 0.064 115.498 115.700 -0.443 0.000 2.496 262 S HA 0.235 4.709 4.470 0.008 0.000 0.224 262 S C 0.780 175.183 174.600 -0.330 0.000 0.996 262 S CA -0.153 57.717 58.200 -0.551 0.000 0.927 262 S CB -0.762 62.089 63.200 -0.582 0.000 0.774 262 S HN 0.605 nan 8.310 nan 0.000 0.524 263 L N 2.034 123.019 121.223 -0.397 0.000 2.467 263 L HA 0.340 4.685 4.340 0.008 0.000 0.270 263 L C -2.363 174.359 176.870 -0.248 0.000 1.205 263 L CA -2.132 52.501 54.840 -0.344 0.000 0.828 263 L CB -0.201 41.596 42.059 -0.436 0.000 1.101 263 L HN 0.015 nan 8.230 nan 0.000 0.479 264 P HA -0.018 nan 4.420 nan 0.000 0.265 264 P C -0.892 176.299 177.300 -0.182 0.000 1.193 264 P CA 0.007 62.983 63.100 -0.207 0.000 0.765 264 P CB 0.292 31.825 31.700 -0.278 0.000 0.823 265 N N 3.551 122.169 118.700 -0.138 0.000 3.050 265 N HA 0.048 4.793 4.740 0.008 0.000 0.289 265 N C 1.173 176.645 175.510 -0.063 0.000 1.209 265 N CA 0.070 53.067 53.050 -0.089 0.000 1.154 265 N CB -0.067 38.397 38.487 -0.039 0.000 1.444 265 N HN 0.499 nan 8.380 nan 0.000 0.529 266 I N -1.870 118.653 120.570 -0.079 0.000 2.716 266 I HA 0.014 4.189 4.170 0.008 0.000 0.259 266 I C 0.740 176.847 176.117 -0.016 0.000 1.172 266 I CA 0.537 61.800 61.300 -0.060 0.000 1.478 266 I CB 0.087 38.040 38.000 -0.078 0.000 1.104 266 I HN 0.050 nan 8.210 nan 0.000 0.439 267 T N -3.343 111.209 114.554 -0.003 0.000 2.841 267 T HA 0.338 4.693 4.350 0.008 0.000 0.296 267 T C 0.031 174.749 174.700 0.030 0.000 1.166 267 T CA -0.568 61.543 62.100 0.019 0.000 1.007 267 T CB 1.949 70.833 68.868 0.027 0.000 1.253 267 T HN -0.070 nan 8.240 nan 0.000 0.511 268 D N 0.640 121.060 120.400 0.034 0.000 2.178 268 D HA -0.070 4.574 4.640 0.008 0.000 0.201 268 D C 2.094 178.424 176.300 0.050 0.000 0.980 268 D CA 1.593 55.617 54.000 0.041 0.000 0.842 268 D CB -0.265 40.553 40.800 0.030 0.000 0.948 268 D HN 0.536 nan 8.370 nan 0.000 0.472 269 S N -0.379 115.347 115.700 0.044 0.000 2.356 269 S HA -0.122 4.353 4.470 0.008 0.000 0.223 269 S C 2.105 176.738 174.600 0.056 0.000 1.032 269 S CA 0.973 59.203 58.200 0.050 0.000 1.005 269 S CB -0.281 62.945 63.200 0.044 0.000 0.867 269 S HN 0.050 nan 8.310 nan 0.000 0.449 270 V N 1.877 121.811 119.914 0.033 0.000 2.343 270 V HA -0.121 4.003 4.120 0.008 0.000 0.247 270 V C 2.284 178.394 176.094 0.027 0.000 1.051 270 V CA 1.872 64.174 62.300 0.003 0.000 1.036 270 V CB -0.582 31.216 31.823 -0.042 0.000 0.654 270 V HN 0.514 nan 8.190 nan 0.000 0.451 271 I N -0.083 120.532 120.570 0.076 0.000 2.226 271 I HA -0.225 3.949 4.170 0.008 0.000 0.245 271 I C 2.603 178.871 176.117 0.252 0.000 1.100 271 I CA 1.659 63.078 61.300 0.197 0.000 1.374 271 I CB -0.289 37.831 38.000 0.200 0.000 1.057 271 I HN 0.329 nan 8.210 nan 0.000 0.413 272 E N 1.417 121.712 120.200 0.158 0.000 2.106 272 E HA -0.247 4.107 4.350 0.008 0.000 0.192 272 E C 2.061 178.776 176.600 0.191 0.000 0.984 272 E CA 1.433 57.925 56.400 0.153 0.000 0.806 272 E CB -0.105 29.654 29.700 0.100 0.000 0.750 272 E HN 0.237 nan 8.360 nan 0.000 0.458 273 K N 0.261 120.765 120.400 0.173 0.000 2.057 273 K HA -0.147 4.178 4.320 0.008 0.000 0.207 273 K C 1.984 178.766 176.600 0.303 0.000 1.049 273 K CA 1.389 57.818 56.287 0.235 0.000 0.931 273 K CB 0.015 32.619 32.500 0.173 0.000 0.714 273 K HN -0.013 nan 8.250 nan 0.000 0.440 274 K N 0.275 120.768 120.400 0.155 0.000 2.057 274 K HA -0.190 4.134 4.320 0.008 0.000 0.207 274 K C 2.316 179.082 176.600 0.278 0.000 1.049 274 K CA 1.430 57.755 56.287 0.064 0.000 0.931 274 K CB -0.190 32.150 32.500 -0.267 0.000 0.714 274 K HN 0.172 nan 8.250 nan 0.000 0.440 275 R N 1.656 122.391 120.500 0.391 0.000 2.091 275 R HA -0.195 4.149 4.340 0.008 0.000 0.238 275 R C 2.073 178.556 176.300 0.304 0.000 1.136 275 R CA 1.703 58.019 56.100 0.360 0.000 0.959 275 R CB -0.090 30.357 30.300 0.245 0.000 0.856 275 R HN 0.276 nan 8.270 nan 0.000 0.437 276 Q N -0.618 119.360 119.800 0.297 0.000 2.096 276 Q HA -0.173 4.171 4.340 0.008 0.000 0.204 276 Q C 1.991 177.989 176.000 -0.004 0.000 0.982 276 Q CA 1.949 57.895 55.803 0.238 0.000 0.850 276 Q CB -0.148 28.750 28.738 0.266 0.000 0.901 276 Q HN 0.318 nan 8.270 nan 0.000 0.422 277 F N 0.392 120.372 119.950 0.050 0.000 2.113 277 F HA -0.173 4.358 4.527 0.007 0.000 0.297 277 F C 2.020 177.958 175.800 0.231 0.000 1.103 277 F CA 1.024 59.090 58.000 0.109 0.000 1.248 277 F CB -0.230 38.866 39.000 0.160 0.000 0.999 277 F HN 0.018 nan 8.300 nan 0.000 0.475 278 L N -0.348 121.141 121.223 0.443 0.000 2.131 278 L HA -0.223 4.121 4.340 0.008 0.000 0.210 278 L C 2.260 179.316 176.870 0.310 0.000 1.092 278 L CA 1.308 56.395 54.840 0.412 0.000 0.759 278 L CB -0.582 41.668 42.059 0.318 0.000 0.903 278 L HN 0.098 nan 8.230 nan 0.000 0.435 279 K N -0.247 120.339 120.400 0.309 0.000 2.097 279 K HA -0.192 4.132 4.320 0.008 0.000 0.206 279 K C 2.147 179.003 176.600 0.427 0.000 1.049 279 K CA 1.271 57.842 56.287 0.473 0.000 0.933 279 K CB -0.083 32.771 32.500 0.589 0.000 0.717 279 K HN 0.395 nan 8.250 nan 0.000 0.442 280 Q N 0.087 120.005 119.800 0.197 0.000 2.167 280 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 280 Q C 2.149 178.304 176.000 0.259 0.000 0.970 280 Q CA 1.041 56.935 55.803 0.152 0.000 0.855 280 Q CB -0.025 28.691 28.738 -0.037 0.000 0.911 280 Q HN 0.216 nan 8.270 nan 0.000 0.438 281 R N 0.785 121.416 120.500 0.219 0.000 2.092 281 R HA -0.090 4.255 4.340 0.008 0.000 0.231 281 R C 2.051 178.451 176.300 0.166 0.000 1.119 281 R CA 0.917 57.117 56.100 0.167 0.000 0.970 281 R CB -0.078 30.292 30.300 0.116 0.000 0.864 281 R HN 0.233 nan 8.270 nan 0.000 0.440 282 I N -0.270 120.393 120.570 0.154 0.000 2.226 282 I HA -0.318 3.856 4.170 0.008 0.000 0.245 282 I C 2.337 178.471 176.117 0.028 0.000 1.100 282 I CA 1.243 62.566 61.300 0.037 0.000 1.374 282 I CB -0.472 37.334 38.000 -0.323 0.000 1.057 282 I HN 0.439 nan 8.210 nan 0.000 0.413 283 W N 1.707 122.951 121.300 -0.093 0.000 2.355 283 W HA -0.218 4.446 4.660 0.007 0.000 0.309 283 W C 2.285 178.839 176.519 0.057 0.000 1.206 283 W CA 1.412 58.672 57.345 -0.141 0.000 1.284 283 W CB -0.203 28.915 29.460 -0.570 0.000 1.145 283 W HN 0.103 nan 8.180 nan 0.000 0.502 284 L N 0.376 121.780 121.223 0.302 0.000 1.994 284 L HA -0.271 4.074 4.340 0.008 0.000 0.208 284 L C 2.578 179.484 176.870 0.061 0.000 1.071 284 L CA 2.053 57.062 54.840 0.280 0.000 0.745 284 L CB -1.146 41.084 42.059 0.286 0.000 0.892 284 L HN 0.002 nan 8.230 nan 0.000 0.431 285 E N 0.019 120.206 120.200 -0.021 0.000 2.085 285 E HA -0.216 4.138 4.350 0.008 0.000 0.194 285 E C 2.129 178.398 176.600 -0.551 0.000 0.994 285 E CA 1.280 57.607 56.400 -0.121 0.000 0.801 285 E CB -0.188 29.537 29.700 0.042 0.000 0.743 285 E HN 0.488 nan 8.360 nan 0.000 0.453 286 G N -0.210 108.009 108.800 -0.969 0.000 2.418 286 G HA2 -0.244 3.720 3.960 0.008 0.000 0.217 286 G HA3 -0.244 3.720 3.960 0.008 0.000 0.217 286 G C 1.234 175.671 174.900 -0.771 0.000 1.158 286 G CA 0.571 44.731 45.100 -1.566 0.000 0.771 286 G HN 0.242 nan 8.290 nan 0.000 0.545 287 F N 1.605 121.205 119.950 -0.584 0.000 2.259 287 F HA 0.181 4.713 4.527 0.009 0.000 0.298 287 F C 2.927 178.547 175.800 -0.301 0.000 1.088 287 F CA 0.702 58.448 58.000 -0.424 0.000 1.358 287 F CB -0.123 38.642 39.000 -0.391 0.000 1.040 287 F HN 0.229 nan 8.300 nan 0.000 0.505 288 A N -0.280 122.487 122.820 -0.088 0.000 1.969 288 A HA -0.013 4.311 4.320 0.008 0.000 0.218 288 A C 2.284 179.824 177.584 -0.074 0.000 1.169 288 A CA 1.507 53.504 52.037 -0.068 0.000 0.635 288 A CB -1.084 17.894 19.000 -0.036 0.000 0.810 288 A HN 0.259 nan 8.150 nan 0.000 0.445 289 A N -1.123 121.632 122.820 -0.107 0.000 2.169 289 A HA 0.297 4.622 4.320 0.008 0.000 0.212 289 A C -0.019 177.532 177.584 -0.055 0.000 1.153 289 A CA 0.638 52.664 52.037 -0.018 0.000 0.756 289 A CB -0.177 18.910 19.000 0.144 0.000 0.813 289 A HN 0.501 nan 8.150 nan 0.000 0.471 290 D N -1.558 118.753 120.400 -0.147 0.000 10.607 290 D HA -0.108 4.537 4.640 0.008 0.000 0.316 290 D C -0.585 175.591 176.300 -0.207 0.000 3.080 290 D CA 0.472 54.371 54.000 -0.168 0.000 2.757 290 D CB -0.673 40.074 40.800 -0.088 0.000 1.188 290 D HN 0.280 nan 8.370 nan 0.000 0.920 291 L N 0.535 121.579 121.223 -0.298 0.000 2.466 291 L HA 0.608 4.952 4.340 0.008 0.000 0.257 291 L C 1.202 178.016 176.870 -0.093 0.000 1.189 291 L CA -0.629 54.052 54.840 -0.265 0.000 0.813 291 L CB 0.841 42.666 42.059 -0.390 0.000 1.118 291 L HN 0.411 nan 8.230 nan 0.000 0.471 292 V N -1.983 117.937 119.914 0.010 0.000 3.156 292 V HA 0.479 4.603 4.120 0.008 0.000 0.311 292 V C -0.142 176.057 176.094 0.175 0.000 1.208 292 V CA -0.879 61.463 62.300 0.070 0.000 1.063 292 V CB 2.047 33.918 31.823 0.079 0.000 1.098 292 V HN 0.713 nan 8.190 nan 0.000 0.452 293 N N -0.122 118.676 118.700 0.162 0.000 2.205 293 N HA 0.377 5.121 4.740 0.008 0.000 0.201 293 N C -0.050 175.589 175.510 0.216 0.000 1.128 293 N CA 0.162 53.361 53.050 0.248 0.000 0.867 293 N CB 0.776 39.332 38.487 0.115 0.000 0.996 293 N HN 0.638 nan 8.380 nan 0.000 0.503 294 I N 1.841 122.437 120.570 0.043 0.000 2.365 294 I HA 0.235 4.410 4.170 0.008 0.000 0.291 294 I C 0.583 176.325 176.117 -0.626 0.000 1.004 294 I CA -0.607 60.577 61.300 -0.193 0.000 1.311 294 I CB 1.377 39.316 38.000 -0.101 0.000 1.401 294 I HN -0.233 nan 8.210 nan 0.000 0.491 295 I N 8.881 128.940 120.570 -0.851 0.000 2.683 295 I HA 0.013 4.188 4.170 0.008 0.000 0.286 295 I C -0.840 174.974 176.117 -0.505 0.000 1.175 295 I CA -1.051 59.578 61.300 -1.119 0.000 1.429 295 I CB 0.507 38.100 38.000 -0.678 0.000 1.371 295 I HN 0.474 nan 8.210 nan 0.000 0.569 296 P HA -0.152 nan 4.420 nan 0.000 0.221 296 P C 0.882 178.174 177.300 -0.014 0.000 1.145 296 P CA 1.142 64.206 63.100 -0.059 0.000 0.795 296 P CB 0.139 31.874 31.700 0.058 0.000 0.775 297 S N -2.042 113.638 115.700 -0.033 0.000 2.557 297 S HA 0.142 4.617 4.470 0.008 0.000 0.223 297 S C 1.660 176.253 174.600 -0.013 0.000 0.969 297 S CA -0.419 57.785 58.200 0.006 0.000 0.927 297 S CB -0.634 62.581 63.200 0.024 0.000 0.806 297 S HN -0.076 nan 8.310 nan 0.000 0.489 298 L N 2.589 123.781 121.223 -0.053 0.000 2.217 298 L HA 0.140 4.484 4.340 0.008 0.000 0.211 298 L C 1.426 178.260 176.870 -0.059 0.000 1.107 298 L CA 1.517 56.318 54.840 -0.065 0.000 0.783 298 L CB -1.460 40.542 42.059 -0.094 0.000 0.919 298 L HN 0.692 nan 8.230 nan 0.000 0.442 299 T N -5.027 109.515 114.554 -0.021 0.000 2.864 299 T HA 0.405 4.760 4.350 0.008 0.000 0.289 299 T C -0.162 174.629 174.700 0.152 0.000 1.082 299 T CA -0.697 61.397 62.100 -0.010 0.000 1.009 299 T CB 1.742 70.606 68.868 -0.007 0.000 1.234 299 T HN -0.122 nan 8.240 nan 0.000 0.526 300 F N -0.022 119.917 119.950 -0.018 0.000 2.390 300 F HA 0.489 5.020 4.527 0.008 0.000 0.307 300 F C 0.534 176.329 175.800 -0.009 0.000 1.227 300 F CA -1.344 56.648 58.000 -0.013 0.000 1.179 300 F CB 0.708 39.702 39.000 -0.010 0.000 1.280 300 F HN 0.296 nan 8.300 nan 0.000 0.548 301 L N 1.460 122.776 121.223 0.154 0.000 2.379 301 L HA 0.314 4.659 4.340 0.008 0.000 0.269 301 L C -0.274 176.626 176.870 0.050 0.000 1.084 301 L CA -0.705 54.174 54.840 0.065 0.000 0.802 301 L CB 1.107 43.176 42.059 0.018 0.000 1.175 301 L HN 0.375 nan 8.230 nan 0.000 0.448 302 L N 1.463 122.702 121.223 0.027 0.000 2.467 302 L HA 0.019 4.364 4.340 0.008 0.000 0.270 302 L C 1.105 177.977 176.870 0.003 0.000 1.205 302 L CA -0.158 54.693 54.840 0.017 0.000 0.828 302 L CB 0.462 42.523 42.059 0.003 0.000 1.101 302 L HN 0.679 nan 8.230 nan 0.000 0.479 303 D N 0.074 120.475 120.400 0.002 0.000 2.144 303 D HA -0.148 4.496 4.640 0.008 0.000 0.199 303 D C 2.091 178.379 176.300 -0.020 0.000 0.984 303 D CA 1.726 55.721 54.000 -0.008 0.000 0.834 303 D CB 0.103 40.899 40.800 -0.007 0.000 0.955 303 D HN 0.713 nan 8.370 nan 0.000 0.465 304 S N 0.869 116.556 115.700 -0.021 0.000 2.368 304 S HA -0.165 4.309 4.470 0.008 0.000 0.225 304 S C 1.559 176.133 174.600 -0.043 0.000 1.030 304 S CA 1.048 59.229 58.200 -0.031 0.000 0.999 304 S CB -0.176 63.008 63.200 -0.027 0.000 0.844 304 S HN 0.055 nan 8.310 nan 0.000 0.459 305 D N 1.238 121.613 120.400 -0.042 0.000 2.178 305 D HA 0.027 4.671 4.640 0.008 0.000 0.202 305 D C 1.857 178.134 176.300 -0.039 0.000 0.974 305 D CA 0.606 54.569 54.000 -0.062 0.000 0.841 305 D CB -0.387 40.372 40.800 -0.068 0.000 0.953 305 D HN 0.318 nan 8.370 nan 0.000 0.478 306 L N 1.224 122.437 121.223 -0.017 0.000 2.056 306 L HA -0.152 4.193 4.340 0.008 0.000 0.207 306 L C 2.128 178.970 176.870 -0.046 0.000 1.078 306 L CA 1.713 56.559 54.840 0.010 0.000 0.749 306 L CB -0.456 41.609 42.059 0.010 0.000 0.901 306 L HN -0.180 nan 8.230 nan 0.000 0.433 307 E N -1.106 119.053 120.200 -0.069 0.000 2.106 307 E HA -0.163 4.191 4.350 0.008 0.000 0.192 307 E C 2.017 178.551 176.600 -0.110 0.000 0.984 307 E CA 1.821 58.158 56.400 -0.105 0.000 0.806 307 E CB -0.358 29.296 29.700 -0.078 0.000 0.750 307 E HN 0.479 nan 8.360 nan 0.000 0.458 308 T N 0.835 115.341 114.554 -0.081 0.000 2.746 308 T HA -0.098 4.257 4.350 0.008 0.000 0.267 308 T C 1.819 176.482 174.700 -0.061 0.000 1.039 308 T CA 1.275 63.328 62.100 -0.079 0.000 1.142 308 T CB -0.257 68.559 68.868 -0.086 0.000 0.866 308 T HN 0.132 nan 8.240 nan 0.000 0.444 309 L N 0.375 121.592 121.223 -0.010 0.000 2.083 309 L HA -0.104 4.240 4.340 0.008 0.000 0.209 309 L C 2.634 179.551 176.870 0.078 0.000 1.083 309 L CA 1.368 56.302 54.840 0.158 0.000 0.752 309 L CB -0.399 41.870 42.059 0.350 0.000 0.899 309 L HN 0.231 nan 8.230 nan 0.000 0.433 310 K N 0.003 120.230 120.400 -0.290 0.000 2.097 310 K HA -0.173 4.152 4.320 0.008 0.000 0.206 310 K C 2.114 178.546 176.600 -0.281 0.000 1.049 310 K CA 1.215 57.099 56.287 -0.670 0.000 0.933 310 K CB -0.025 32.024 32.500 -0.751 0.000 0.717 310 K HN 0.270 nan 8.250 nan 0.000 0.442 311 K N 0.298 120.598 120.400 -0.166 0.000 2.103 311 K HA -0.026 4.298 4.320 0.008 0.000 0.204 311 K C 2.280 178.843 176.600 -0.062 0.000 1.052 311 K CA 1.134 57.364 56.287 -0.095 0.000 0.945 311 K CB 0.029 32.476 32.500 -0.088 0.000 0.722 311 K HN -0.025 nan 8.250 nan 0.000 0.443 312 S N 1.215 116.866 115.700 -0.082 0.000 2.368 312 S HA -0.172 4.303 4.470 0.008 0.000 0.225 312 S C 1.864 176.331 174.600 -0.221 0.000 1.030 312 S CA 1.385 59.465 58.200 -0.200 0.000 0.999 312 S CB -0.162 62.953 63.200 -0.141 0.000 0.844 312 S HN 0.224 nan 8.310 nan 0.000 0.459 313 M N 2.050 121.666 119.600 0.027 0.000 2.117 313 M HA -0.059 4.426 4.480 0.008 0.000 0.262 313 M C 1.639 177.984 176.300 0.076 0.000 1.065 313 M CA 1.651 57.001 55.300 0.083 0.000 1.114 313 M CB -0.465 32.180 32.600 0.074 0.000 1.361 313 M HN 0.042 nan 8.290 nan 0.000 0.408 314 K N -1.175 119.250 120.400 0.040 0.000 2.057 314 K HA -0.181 4.143 4.320 0.008 0.000 0.207 314 K C 1.987 178.656 176.600 0.113 0.000 1.049 314 K CA 1.752 58.075 56.287 0.061 0.000 0.931 314 K CB -0.647 31.872 32.500 0.032 0.000 0.714 314 K HN 0.362 nan 8.250 nan 0.000 0.440 315 F N 1.102 121.034 119.950 -0.030 0.000 2.075 315 F HA -0.231 4.301 4.527 0.007 0.000 0.297 315 F C 1.941 177.848 175.800 0.178 0.000 1.113 315 F CA 1.407 59.417 58.000 0.017 0.000 1.218 315 F CB -0.585 38.377 39.000 -0.063 0.000 0.984 315 F HN 0.039 nan 8.300 nan 0.000 0.472 316 Y N 0.066 120.435 120.300 0.115 0.000 2.128 316 Y HA -0.270 4.284 4.550 0.007 0.000 0.284 316 Y C 2.735 178.722 175.900 0.144 0.000 1.154 316 Y CA 1.117 59.296 58.100 0.130 0.000 1.149 316 Y CB -0.479 38.139 38.460 0.263 0.000 0.976 316 Y HN -0.032 nan 8.280 nan 0.000 0.505 317 R N -0.347 120.304 120.500 0.251 0.000 2.091 317 R HA -0.146 4.199 4.340 0.008 0.000 0.238 317 R C 2.209 178.566 176.300 0.094 0.000 1.136 317 R CA 1.980 58.173 56.100 0.155 0.000 0.959 317 R CB -0.690 29.664 30.300 0.091 0.000 0.856 317 R HN 0.273 nan 8.270 nan 0.000 0.437 318 T N 0.613 115.177 114.554 0.018 0.000 2.777 318 T HA -0.078 4.277 4.350 0.008 0.000 0.266 318 T C 2.006 176.636 174.700 -0.116 0.000 1.040 318 T CA 1.161 63.237 62.100 -0.040 0.000 1.141 318 T CB -0.152 68.693 68.868 -0.038 0.000 0.868 318 T HN -0.009 nan 8.240 nan 0.000 0.444 319 V N 0.695 120.449 119.914 -0.267 0.000 2.332 319 V HA -0.121 4.003 4.120 0.008 0.000 0.248 319 V C 1.749 177.601 176.094 -0.402 0.000 1.055 319 V CA 1.605 63.644 62.300 -0.436 0.000 1.038 319 V CB -0.651 30.768 31.823 -0.673 0.000 0.651 319 V HN 0.476 nan 8.190 nan 0.000 0.450 320 F N 0.257 120.137 119.950 -0.115 0.000 2.692 320 F HA 0.421 4.953 4.527 0.008 0.000 0.303 320 F C 1.748 177.511 175.800 -0.062 0.000 1.114 320 F CA 0.619 58.572 58.000 -0.078 0.000 1.361 320 F CB -0.278 38.690 39.000 -0.054 0.000 1.063 320 F HN 0.251 nan 8.300 nan 0.000 0.550 321 G N 0.789 109.620 108.800 0.051 0.000 2.179 321 G HA2 -0.289 3.675 3.960 0.008 0.000 0.257 321 G HA3 -0.289 3.675 3.960 0.008 0.000 0.257 321 G C 0.592 175.509 174.900 0.028 0.000 1.010 321 G CA 0.574 45.684 45.100 0.016 0.000 0.736 321 G HN 0.584 nan 8.290 nan 0.000 0.513 322 V N -1.719 118.228 119.914 0.055 0.000 3.085 322 V HA 0.375 4.499 4.120 0.008 0.000 0.345 322 V C 0.643 176.751 176.094 0.023 0.000 1.397 322 V CA -0.111 62.210 62.300 0.035 0.000 1.165 322 V CB -0.079 31.768 31.823 0.040 0.000 1.153 322 V HN 0.467 nan 8.190 nan 0.000 0.495 323 D N -0.444 119.965 120.400 0.016 0.000 2.354 323 D HA 0.117 4.761 4.640 0.008 0.000 0.247 323 D C 0.685 176.979 176.300 -0.009 0.000 1.138 323 D CA -0.461 53.545 54.000 0.011 0.000 0.958 323 D CB 1.622 42.428 40.800 0.009 0.000 1.144 323 D HN 0.064 nan 8.370 nan 0.000 0.458 324 E N 0.475 120.671 120.200 -0.007 0.000 2.065 324 E HA -0.175 4.180 4.350 0.008 0.000 0.201 324 E C 1.988 178.566 176.600 -0.037 0.000 1.016 324 E CA 1.773 58.162 56.400 -0.019 0.000 0.818 324 E CB -0.566 29.127 29.700 -0.011 0.000 0.749 324 E HN 0.600 nan 8.360 nan 0.000 0.453 325 T N 1.026 115.559 114.554 -0.035 0.000 2.684 325 T HA -0.121 4.233 4.350 0.008 0.000 0.267 325 T C 2.171 176.828 174.700 -0.072 0.000 1.036 325 T CA 1.579 63.650 62.100 -0.050 0.000 1.148 325 T CB -0.234 68.610 68.868 -0.041 0.000 0.863 325 T HN 0.058 nan 8.240 nan 0.000 0.436 326 S N 1.138 116.798 115.700 -0.066 0.000 2.382 326 S HA 0.056 4.531 4.470 0.008 0.000 0.228 326 S C 2.036 176.564 174.600 -0.120 0.000 1.027 326 S CA 0.793 58.941 58.200 -0.087 0.000 0.991 326 S CB -0.419 62.744 63.200 -0.062 0.000 0.823 326 S HN 0.370 nan 8.310 nan 0.000 0.469 327 L N 1.082 122.244 121.223 -0.101 0.000 2.056 327 L HA -0.157 4.188 4.340 0.008 0.000 0.207 327 L C 2.705 179.467 176.870 -0.179 0.000 1.078 327 L CA 1.196 55.958 54.840 -0.129 0.000 0.749 327 L CB -0.610 41.406 42.059 -0.071 0.000 0.901 327 L HN 0.334 nan 8.230 nan 0.000 0.433 328 Q N -0.195 119.525 119.800 -0.135 0.000 2.050 328 Q HA -0.258 4.086 4.340 0.008 0.000 0.202 328 Q C 2.324 178.211 176.000 -0.189 0.000 0.980 328 Q CA 1.747 57.468 55.803 -0.137 0.000 0.840 328 Q CB -0.199 28.484 28.738 -0.093 0.000 0.898 328 Q HN 0.325 nan 8.270 nan 0.000 0.424 329 R N 0.521 120.912 120.500 -0.180 0.000 2.091 329 R HA -0.170 4.175 4.340 0.008 0.000 0.238 329 R C 2.030 178.150 176.300 -0.300 0.000 1.136 329 R CA 1.227 57.209 56.100 -0.196 0.000 0.959 329 R CB -0.151 30.055 30.300 -0.157 0.000 0.856 329 R HN 0.225 nan 8.270 nan 0.000 0.437 330 L N -0.423 120.553 121.223 -0.412 0.000 2.023 330 L HA -0.000 4.344 4.340 0.008 0.000 0.205 330 L C 2.361 178.466 176.870 -1.274 0.000 1.073 330 L CA 1.158 55.560 54.840 -0.730 0.000 0.745 330 L CB -0.440 41.171 42.059 -0.746 0.000 0.900 330 L HN 0.263 nan 8.230 nan 0.000 0.435 331 A N -0.732 121.480 122.820 -1.015 0.000 2.252 331 A HA -0.018 4.306 4.320 0.008 0.000 0.207 331 A C 1.998 179.376 177.584 -0.344 0.000 1.194 331 A CA 0.072 51.645 52.037 -0.774 0.000 0.809 331 A CB -0.365 18.461 19.000 -0.290 0.000 0.814 331 A HN 0.207 nan 8.150 nan 0.000 0.482 332 R N 1.461 121.765 120.500 -0.326 0.000 2.136 332 R HA -0.225 4.120 4.340 0.008 0.000 0.242 332 R C 1.097 177.359 176.300 -0.064 0.000 1.131 332 R CA 2.145 58.152 56.100 -0.156 0.000 0.937 332 R CB -0.852 29.363 30.300 -0.142 0.000 0.863 332 R HN 0.845 nan 8.270 nan 0.000 0.435 333 D N -2.067 118.314 120.400 -0.033 0.000 2.369 333 D HA -0.022 4.622 4.640 0.008 0.000 0.211 333 D C 0.143 176.580 176.300 0.229 0.000 1.077 333 D CA -0.468 53.581 54.000 0.081 0.000 0.842 333 D CB -0.129 40.718 40.800 0.079 0.000 0.947 333 D HN -0.014 nan 8.370 nan 0.000 0.509 334 W N 2.446 123.739 121.300 -0.012 0.000 2.089 334 W HA 0.127 4.792 4.660 0.007 0.000 0.355 334 W C 1.931 178.445 176.519 -0.008 0.000 1.305 334 W CA -0.833 56.506 57.345 -0.010 0.000 1.281 334 W CB 0.404 29.857 29.460 -0.012 0.000 1.183 334 W HN 0.052 nan 8.180 nan 0.000 0.604 335 E N 1.289 121.594 120.200 0.175 0.000 2.274 335 E HA -0.113 4.242 4.350 0.008 0.000 0.194 335 E C 0.413 177.073 176.600 0.100 0.000 0.996 335 E CA 0.977 57.429 56.400 0.087 0.000 0.840 335 E CB -0.313 29.395 29.700 0.015 0.000 0.772 335 E HN 0.527 nan 8.360 nan 0.000 0.491 336 I N -0.413 120.253 120.570 0.160 0.000 2.404 336 I HA 0.444 4.618 4.170 0.008 0.000 0.293 336 I C -0.047 176.183 176.117 0.189 0.000 0.992 336 I CA -1.097 60.291 61.300 0.146 0.000 1.149 336 I CB 1.671 39.751 38.000 0.132 0.000 1.315 336 I HN -0.319 nan 8.210 nan 0.000 0.446 337 E N 4.073 124.339 120.200 0.109 0.000 2.622 337 E HA 0.161 4.516 4.350 0.008 0.000 0.255 337 E C 1.284 177.915 176.600 0.053 0.000 1.313 337 E CA -0.542 55.899 56.400 0.069 0.000 1.011 337 E CB 1.137 30.860 29.700 0.037 0.000 1.173 337 E HN 0.574 nan 8.360 nan 0.000 0.601 338 V N 1.189 121.107 119.914 0.007 0.000 2.282 338 V HA -0.327 3.797 4.120 0.008 0.000 0.249 338 V C 1.830 177.933 176.094 0.015 0.000 1.057 338 V CA 2.571 64.867 62.300 -0.006 0.000 1.032 338 V CB -1.079 30.725 31.823 -0.031 0.000 0.645 338 V HN 0.639 nan 8.190 nan 0.000 0.447 339 D N -0.507 119.903 120.400 0.017 0.000 2.178 339 D HA -0.221 4.423 4.640 0.008 0.000 0.201 339 D C 1.983 178.301 176.300 0.031 0.000 0.980 339 D CA 1.029 55.041 54.000 0.020 0.000 0.842 339 D CB -0.454 40.356 40.800 0.017 0.000 0.948 339 D HN 0.390 nan 8.370 nan 0.000 0.472 340 Q N 0.449 120.274 119.800 0.043 0.000 2.079 340 Q HA -0.025 4.319 4.340 0.008 0.000 0.200 340 Q C 2.659 178.698 176.000 0.065 0.000 0.974 340 Q CA 0.718 56.553 55.803 0.052 0.000 0.840 340 Q CB -0.628 28.149 28.738 0.065 0.000 0.898 340 Q HN 0.355 nan 8.270 nan 0.000 0.430 341 V N 1.905 121.870 119.914 0.086 0.000 2.295 341 V HA -0.228 3.896 4.120 0.008 0.000 0.246 341 V C 2.179 178.310 176.094 0.062 0.000 1.049 341 V CA 1.834 64.197 62.300 0.104 0.000 1.024 341 V CB -0.560 31.336 31.823 0.123 0.000 0.648 341 V HN 0.384 nan 8.190 nan 0.000 0.447 342 E N 0.516 120.740 120.200 0.039 0.000 2.153 342 E HA -0.192 4.163 4.350 0.008 0.000 0.194 342 E C 2.275 178.890 176.600 0.024 0.000 0.988 342 E CA 1.247 57.662 56.400 0.025 0.000 0.811 342 E CB -0.313 29.397 29.700 0.017 0.000 0.746 342 E HN 0.607 nan 8.360 nan 0.000 0.466 343 A N 1.168 124.004 122.820 0.027 0.000 2.070 343 A HA -0.133 4.191 4.320 0.008 0.000 0.220 343 A C 2.065 179.663 177.584 0.022 0.000 1.159 343 A CA 1.049 53.100 52.037 0.023 0.000 0.656 343 A CB -0.432 18.582 19.000 0.024 0.000 0.800 343 A HN 0.159 nan 8.150 nan 0.000 0.453 344 M N -0.312 119.305 119.600 0.028 0.000 2.595 344 M HA 0.201 4.686 4.480 0.008 0.000 0.248 344 M C 0.566 176.875 176.300 0.015 0.000 1.119 344 M CA 0.469 55.783 55.300 0.024 0.000 1.079 344 M CB -0.444 32.176 32.600 0.034 0.000 1.472 344 M HN 0.590 nan 8.290 nan 0.000 0.501 345 I N -3.614 116.963 120.570 0.013 0.000 3.206 345 I HA 0.391 4.566 4.170 0.008 0.000 0.313 345 I C 0.326 176.439 176.117 -0.007 0.000 1.103 345 I CA -1.043 60.257 61.300 -0.001 0.000 0.985 345 I CB 1.843 39.842 38.000 -0.002 0.000 1.240 345 I HN -0.142 nan 8.210 nan 0.000 0.464 346 K N 0.722 121.108 120.400 -0.023 0.000 2.287 346 K HA 0.054 4.379 4.320 0.008 0.000 0.199 346 K C 2.023 178.600 176.600 -0.039 0.000 1.061 346 K CA 1.202 57.474 56.287 -0.025 0.000 0.976 346 K CB 0.118 32.597 32.500 -0.036 0.000 0.898 346 K HN 0.794 nan 8.250 nan 0.000 0.492 347 S N 1.899 117.565 115.700 -0.057 0.000 2.400 347 S HA -0.078 4.396 4.470 0.008 0.000 0.232 347 S C -1.033 173.536 174.600 -0.051 0.000 1.025 347 S CA 0.873 59.027 58.200 -0.076 0.000 0.993 347 S CB -1.382 61.780 63.200 -0.063 0.000 0.808 347 S HN 0.047 nan 8.310 nan 0.000 0.478 348 P HA 0.144 nan 4.420 nan 0.000 0.222 348 P C 1.444 178.746 177.300 0.002 0.000 1.147 348 P CA 1.449 64.550 63.100 0.002 0.000 0.790 348 P CB -0.228 31.477 31.700 0.007 0.000 0.780 349 A N -0.905 121.908 122.820 -0.012 0.000 2.021 349 A HA -0.037 4.288 4.320 0.008 0.000 0.216 349 A C 2.166 179.723 177.584 -0.045 0.000 1.163 349 A CA 0.730 52.761 52.037 -0.009 0.000 0.676 349 A CB -1.418 17.586 19.000 0.006 0.000 0.818 349 A HN -0.035 nan 8.150 nan 0.000 0.453 350 V N -1.034 118.811 119.914 -0.116 0.000 2.231 350 V HA -0.285 3.840 4.120 0.008 0.000 0.250 350 V C 1.628 177.459 176.094 -0.439 0.000 1.058 350 V CA 2.028 64.147 62.300 -0.303 0.000 1.022 350 V CB -0.874 30.607 31.823 -0.570 0.000 0.640 350 V HN 0.621 nan 8.190 nan 0.000 0.445 351 F N -0.330 119.608 119.950 -0.021 0.000 2.819 351 F HA 0.297 4.829 4.527 0.007 0.000 0.294 351 F C 0.969 176.762 175.800 -0.012 0.000 1.166 351 F CA -0.534 57.456 58.000 -0.017 0.000 1.374 351 F CB 0.049 39.029 39.000 -0.034 0.000 0.956 351 F HN -0.078 nan 8.300 nan 0.000 0.509 352 K N 2.360 122.817 120.400 0.095 0.000 2.319 352 K HA 0.125 4.449 4.320 0.008 0.000 0.265 352 K C -2.112 174.530 176.600 0.069 0.000 1.000 352 K CA -1.599 54.729 56.287 0.067 0.000 0.943 352 K CB -0.071 32.449 32.500 0.033 0.000 0.950 352 K HN 0.026 nan 8.250 nan 0.000 0.485 353 P HA -0.036 nan 4.420 nan 0.000 0.261 353 P C -0.136 177.183 177.300 0.032 0.000 1.183 353 P CA 0.371 63.497 63.100 0.043 0.000 0.761 353 P CB 0.650 32.367 31.700 0.029 0.000 0.785 354 T N 0.633 115.206 114.554 0.031 0.000 2.718 354 T HA 0.220 4.574 4.350 0.008 0.000 0.306 354 T C -1.423 173.285 174.700 0.014 0.000 1.485 354 T CA -0.743 61.367 62.100 0.017 0.000 0.997 354 T CB 1.079 69.952 68.868 0.008 0.000 1.504 354 T HN 0.508 nan 8.240 nan 0.000 0.497 355 D N 0.782 121.184 120.400 0.004 0.000 2.384 355 D HA 0.159 4.804 4.640 0.008 0.000 0.244 355 D C 0.830 177.125 176.300 -0.008 0.000 1.251 355 D CA -0.369 53.631 54.000 0.001 0.000 0.961 355 D CB 0.739 41.540 40.800 0.002 0.000 1.116 355 D HN 0.753 nan 8.370 nan 0.000 0.484 356 E N -0.676 119.517 120.200 -0.011 0.000 2.150 356 E HA -0.179 4.175 4.350 0.008 0.000 0.193 356 E C 1.523 178.076 176.600 -0.079 0.000 0.985 356 E CA 0.606 56.987 56.400 -0.032 0.000 0.814 356 E CB 0.230 29.918 29.700 -0.020 0.000 0.752 356 E HN 0.367 nan 8.360 nan 0.000 0.466 357 E N 0.002 120.173 120.200 -0.048 0.000 2.051 357 E HA -0.135 4.220 4.350 0.008 0.000 0.192 357 E C 2.098 178.635 176.600 -0.105 0.000 0.991 357 E CA 1.396 57.764 56.400 -0.053 0.000 0.799 357 E CB -0.260 29.458 29.700 0.030 0.000 0.748 357 E HN 0.244 nan 8.360 nan 0.000 0.449 358 T N 1.916 116.430 114.554 -0.066 0.000 2.746 358 T HA -0.113 4.241 4.350 0.008 0.000 0.267 358 T C 2.014 176.640 174.700 -0.124 0.000 1.039 358 T CA 1.021 63.077 62.100 -0.073 0.000 1.142 358 T CB -0.218 68.625 68.868 -0.041 0.000 0.866 358 T HN 0.201 nan 8.240 nan 0.000 0.444 359 I N 0.570 121.073 120.570 -0.111 0.000 2.315 359 I HA -0.173 4.002 4.170 0.008 0.000 0.248 359 I C 2.511 178.502 176.117 -0.209 0.000 1.117 359 I CA 1.263 62.497 61.300 -0.111 0.000 1.404 359 I CB -0.129 37.878 38.000 0.012 0.000 1.071 359 I HN 0.194 nan 8.210 nan 0.000 0.419 360 Q N 0.381 119.971 119.800 -0.350 0.000 2.079 360 Q HA -0.289 4.056 4.340 0.008 0.000 0.200 360 Q C 1.993 177.584 176.000 -0.681 0.000 0.974 360 Q CA 1.904 57.285 55.803 -0.702 0.000 0.840 360 Q CB -0.250 27.698 28.738 -1.317 0.000 0.898 360 Q HN 0.640 nan 8.270 nan 0.000 0.430 361 E N 0.767 120.708 120.200 -0.432 0.000 2.106 361 E HA -0.185 4.169 4.350 0.008 0.000 0.192 361 E C 2.112 178.603 176.600 -0.182 0.000 0.984 361 E CA 0.621 56.943 56.400 -0.129 0.000 0.806 361 E CB 0.064 29.757 29.700 -0.012 0.000 0.750 361 E HN 0.151 nan 8.360 nan 0.000 0.458 362 R N 0.319 120.657 120.500 -0.270 0.000 2.073 362 R HA -0.117 4.227 4.340 0.008 0.000 0.234 362 R C 2.382 178.274 176.300 -0.680 0.000 1.134 362 R CA 1.332 57.164 56.100 -0.447 0.000 0.952 362 R CB -0.184 29.868 30.300 -0.412 0.000 0.850 362 R HN 0.246 nan 8.270 nan 0.000 0.433 363 L N 0.715 121.690 121.223 -0.413 0.000 2.156 363 L HA -0.090 4.255 4.340 0.008 0.000 0.208 363 L C 2.569 179.354 176.870 -0.142 0.000 1.095 363 L CA 1.305 56.003 54.840 -0.238 0.000 0.770 363 L CB -0.437 41.602 42.059 -0.034 0.000 0.914 363 L HN 0.368 nan 8.230 nan 0.000 0.439 364 S N -0.058 115.580 115.700 -0.103 0.000 2.447 364 S HA -0.232 4.242 4.470 0.008 0.000 0.233 364 S C 2.030 176.625 174.600 -0.008 0.000 1.006 364 S CA 1.020 59.239 58.200 0.031 0.000 0.957 364 S CB -0.295 63.040 63.200 0.224 0.000 0.773 364 S HN 0.422 nan 8.310 nan 0.000 0.507 365 R N -0.630 119.812 120.500 -0.098 0.000 2.100 365 R HA 0.067 4.411 4.340 0.008 0.000 0.220 365 R C 1.792 178.079 176.300 -0.021 0.000 1.091 365 R CA 0.785 56.846 56.100 -0.066 0.000 0.986 365 R CB -0.410 29.830 30.300 -0.101 0.000 0.888 365 R HN 0.388 nan 8.270 nan 0.000 0.444 366 Y N 0.722 120.904 120.300 -0.197 0.000 2.165 366 Y HA -0.200 4.355 4.550 0.008 0.000 0.286 366 Y C 2.099 177.775 175.900 -0.373 0.000 1.155 366 Y CA 0.769 58.564 58.100 -0.509 0.000 1.164 366 Y CB -0.699 37.299 38.460 -0.771 0.000 0.978 366 Y HN 0.143 nan 8.280 nan 0.000 0.513 367 I N 0.304 120.866 120.570 -0.014 0.000 2.226 367 I HA -0.293 3.882 4.170 0.008 0.000 0.245 367 I C 2.180 178.340 176.117 0.072 0.000 1.100 367 I CA 1.625 62.953 61.300 0.047 0.000 1.374 367 I CB -0.558 37.474 38.000 0.053 0.000 1.057 367 I HN 0.228 nan 8.210 nan 0.000 0.413 368 Q N 0.034 119.859 119.800 0.042 0.000 2.084 368 Q HA -0.229 4.116 4.340 0.008 0.000 0.202 368 Q C 2.130 178.151 176.000 0.035 0.000 0.978 368 Q CA 1.963 57.786 55.803 0.034 0.000 0.844 368 Q CB -0.242 28.512 28.738 0.027 0.000 0.898 368 Q HN 0.640 nan 8.270 nan 0.000 0.426 369 E N 0.138 120.373 120.200 0.058 0.000 2.072 369 E HA -0.179 4.175 4.350 0.008 0.000 0.191 369 E C 1.721 178.390 176.600 0.114 0.000 0.985 369 E CA 0.848 57.298 56.400 0.084 0.000 0.801 369 E CB -0.186 29.595 29.700 0.134 0.000 0.750 369 E HN 0.240 nan 8.360 nan 0.000 0.452 370 F N 1.221 121.197 119.950 0.043 0.000 2.102 370 F HA -0.227 4.304 4.527 0.007 0.000 0.298 370 F C 2.164 177.970 175.800 0.010 0.000 1.105 370 F CA 1.280 59.357 58.000 0.127 0.000 1.239 370 F CB -0.311 38.816 39.000 0.212 0.000 0.991 370 F HN 0.009 nan 8.300 nan 0.000 0.474 371 C N 0.305 119.604 119.300 -0.002 0.000 2.435 371 C HA -0.090 4.374 4.460 0.008 0.000 0.279 371 C C 2.736 177.514 174.990 -0.353 0.000 1.321 371 C CA 0.245 59.086 59.018 -0.295 0.000 1.752 371 C CB -1.313 26.208 27.740 -0.366 0.000 1.959 371 C HN 0.476 nan 8.230 nan 0.000 0.500 372 L N 0.960 122.065 121.223 -0.196 0.000 2.141 372 L HA -0.057 4.288 4.340 0.008 0.000 0.209 372 L C 2.652 179.424 176.870 -0.163 0.000 1.094 372 L CA 2.191 56.941 54.840 -0.150 0.000 0.763 372 L CB -1.547 40.472 42.059 -0.067 0.000 0.908 372 L HN 0.345 nan 8.230 nan 0.000 0.437 373 A N -0.884 121.822 122.820 -0.189 0.000 1.984 373 A HA -0.044 4.281 4.320 0.008 0.000 0.214 373 A C 1.812 179.232 177.584 -0.274 0.000 1.173 373 A CA 0.828 52.750 52.037 -0.192 0.000 0.673 373 A CB -0.101 18.810 19.000 -0.148 0.000 0.830 373 A HN 0.466 nan 8.150 nan 0.000 0.453 374 N N -0.960 117.476 118.700 -0.439 0.000 2.197 374 N HA 0.274 5.018 4.740 0.008 0.000 0.201 374 N C 0.897 176.227 175.510 -0.299 0.000 1.148 374 N CA 0.852 53.639 53.050 -0.438 0.000 0.883 374 N CB 1.097 39.107 38.487 -0.795 0.000 1.012 374 N HN 0.552 nan 8.380 nan 0.000 0.507 375 G N 1.132 109.729 108.800 -0.338 0.000 2.681 375 G HA2 -0.300 3.664 3.960 0.008 0.000 0.220 375 G HA3 -0.300 3.664 3.960 0.008 0.000 0.220 375 G C -0.297 174.422 174.900 -0.302 0.000 1.353 375 G CA -0.305 44.608 45.100 -0.312 0.000 0.872 375 G HN 0.313 nan 8.290 nan 0.000 0.557 376 Y N 0.581 120.980 120.300 0.165 0.000 2.457 376 Y HA 0.434 4.989 4.550 0.007 0.000 0.263 376 Y C 2.100 178.282 175.900 0.470 0.000 1.164 376 Y CA 0.483 58.769 58.100 0.311 0.000 1.274 376 Y CB 0.201 38.837 38.460 0.294 0.000 1.097 376 Y HN 0.545 nan 8.280 nan 0.000 0.523 377 L N -1.354 120.130 121.223 0.436 0.000 4.988 377 L HA -0.313 4.032 4.340 0.008 0.000 0.439 377 L C -0.614 176.552 176.870 0.494 0.000 1.080 377 L CA 0.606 55.712 54.840 0.443 0.000 1.018 377 L CB -2.251 40.167 42.059 0.597 0.000 1.945 377 L HN 0.156 nan 8.230 nan 0.000 0.782 378 L N -2.094 119.360 121.223 0.384 0.000 2.359 378 L HA 0.671 5.015 4.340 0.008 0.000 0.256 378 L C -2.139 174.809 176.870 0.129 0.000 1.026 378 L CA -1.915 53.092 54.840 0.278 0.000 0.828 378 L CB 1.442 43.605 42.059 0.175 0.000 1.406 378 L HN -0.338 nan 8.230 nan 0.000 0.413 379 P HA 0.043 nan 4.420 nan 0.000 0.269 379 P C -1.259 175.999 177.300 -0.070 0.000 1.217 379 P CA -0.484 62.635 63.100 0.032 0.000 0.783 379 P CB 0.230 31.955 31.700 0.042 0.000 0.898 380 K N 2.085 122.458 120.400 -0.046 0.000 2.550 380 K HA -0.086 4.238 4.320 0.008 0.000 0.280 380 K C 0.118 176.605 176.600 -0.188 0.000 0.987 380 K CA 0.046 56.278 56.287 -0.090 0.000 1.048 380 K CB -0.265 32.229 32.500 -0.010 0.000 0.879 380 K HN 0.390 nan 8.250 nan 0.000 0.491 381 N N -0.632 117.880 118.700 -0.313 0.000 2.965 381 N HA -0.161 4.584 4.740 0.008 0.000 0.232 381 N C -1.165 174.058 175.510 -0.477 0.000 0.913 381 N CA 1.414 54.312 53.050 -0.254 0.000 0.981 381 N CB -1.180 37.277 38.487 -0.050 0.000 1.077 381 N HN 0.631 nan 8.380 nan 0.000 0.589 382 S N -0.003 115.212 115.700 -0.808 0.000 2.482 382 S HA 0.829 5.304 4.470 0.008 0.000 0.303 382 S C -0.599 173.445 174.600 -0.926 0.000 1.091 382 S CA -0.480 57.375 58.200 -0.576 0.000 1.057 382 S CB 1.325 64.367 63.200 -0.264 0.000 1.031 382 S HN 0.220 nan 8.310 nan 0.000 0.485 383 F N 0.851 120.796 119.950 -0.009 0.000 2.626 383 F HA 0.533 5.065 4.527 0.008 0.000 0.311 383 F C -0.315 175.528 175.800 0.073 0.000 1.088 383 F CA -1.114 56.958 58.000 0.120 0.000 0.949 383 F CB 0.877 39.932 39.000 0.091 0.000 1.322 383 F HN 0.254 nan 8.300 nan 0.000 0.461 384 L N 1.389 122.834 121.223 0.370 0.000 2.456 384 L HA 0.403 4.748 4.340 0.008 0.000 0.257 384 L C 0.195 177.250 176.870 0.307 0.000 1.162 384 L CA -0.955 53.910 54.840 0.042 0.000 0.808 384 L CB 0.751 42.625 42.059 -0.307 0.000 1.136 384 L HN 0.549 nan 8.230 nan 0.000 0.466 385 K N 0.783 121.366 120.400 0.304 0.000 2.319 385 K HA -0.039 4.286 4.320 0.008 0.000 0.265 385 K C 0.935 177.712 176.600 0.296 0.000 1.000 385 K CA -0.026 56.430 56.287 0.282 0.000 0.943 385 K CB 0.739 33.386 32.500 0.244 0.000 0.950 385 K HN 0.559 nan 8.250 nan 0.000 0.485 386 E N 2.768 123.104 120.200 0.226 0.000 2.114 386 E HA -0.274 4.081 4.350 0.008 0.000 0.199 386 E C 1.665 178.319 176.600 0.091 0.000 1.008 386 E CA 1.378 57.922 56.400 0.241 0.000 0.810 386 E CB -0.001 29.773 29.700 0.123 0.000 0.739 386 E HN 0.660 nan 8.360 nan 0.000 0.456 387 I N 0.004 120.491 120.570 -0.137 0.000 2.248 387 I HA -0.308 3.866 4.170 0.008 0.000 0.248 387 I C 1.610 177.482 176.117 -0.408 0.000 1.107 387 I CA 1.327 62.429 61.300 -0.330 0.000 1.373 387 I CB -0.098 37.593 38.000 -0.516 0.000 1.055 387 I HN 0.170 nan 8.210 nan 0.000 0.418 388 F N -0.446 119.454 119.950 -0.084 0.000 2.206 388 F HA -0.187 4.345 4.527 0.008 0.000 0.298 388 F C 2.093 177.770 175.800 -0.204 0.000 1.090 388 F CA 1.221 59.104 58.000 -0.195 0.000 1.323 388 F CB -0.772 38.081 39.000 -0.245 0.000 1.028 388 F HN 0.032 nan 8.300 nan 0.000 0.492 389 Y N -0.686 119.707 120.300 0.156 0.000 2.293 389 Y HA -0.190 4.365 4.550 0.008 0.000 0.291 389 Y C 2.202 177.930 175.900 -0.287 0.000 1.137 389 Y CA 0.350 58.454 58.100 0.007 0.000 1.202 389 Y CB -0.361 38.166 38.460 0.111 0.000 0.990 389 Y HN -0.027 nan 8.280 nan 0.000 0.537 390 L N 0.460 121.626 121.223 -0.095 0.000 2.141 390 L HA -0.173 4.172 4.340 0.008 0.000 0.209 390 L C 1.997 178.575 176.870 -0.486 0.000 1.094 390 L CA 1.581 56.217 54.840 -0.339 0.000 0.763 390 L CB -0.891 40.948 42.059 -0.367 0.000 0.908 390 L HN 0.172 nan 8.230 nan 0.000 0.437 391 K N -1.701 118.551 120.400 -0.247 0.000 2.097 391 K HA -0.173 4.152 4.320 0.008 0.000 0.205 391 K C 2.172 178.806 176.600 0.058 0.000 1.050 391 K CA 1.352 57.633 56.287 -0.011 0.000 0.938 391 K CB -0.263 32.268 32.500 0.051 0.000 0.718 391 K HN 0.258 nan 8.250 nan 0.000 0.442 392 Y N -0.602 119.675 120.300 -0.037 0.000 2.181 392 Y HA -0.295 4.260 4.550 0.007 0.000 0.288 392 Y C 2.388 178.255 175.900 -0.055 0.000 1.146 392 Y CA 1.256 59.322 58.100 -0.057 0.000 1.164 392 Y CB -0.225 38.104 38.460 -0.218 0.000 0.982 392 Y HN 0.094 nan 8.280 nan 0.000 0.515 393 Y N -0.418 119.781 120.300 -0.169 0.000 2.145 393 Y HA -0.305 4.250 4.550 0.008 0.000 0.286 393 Y C 2.001 177.992 175.900 0.152 0.000 1.145 393 Y CA 1.414 59.506 58.100 -0.014 0.000 1.148 393 Y CB -0.679 37.708 38.460 -0.121 0.000 0.981 393 Y HN 0.012 nan 8.280 nan 0.000 0.507 394 F N -0.668 119.374 119.950 0.152 0.000 2.134 394 F HA -0.203 4.328 4.527 0.007 0.000 0.299 394 F C 2.259 178.070 175.800 0.019 0.000 1.097 394 F CA 0.944 59.015 58.000 0.118 0.000 1.264 394 F CB -1.548 37.654 39.000 0.336 0.000 1.001 394 F HN 0.183 nan 8.300 nan 0.000 0.479 395 L N 0.522 121.853 121.223 0.180 0.000 2.012 395 L HA -0.210 4.135 4.340 0.008 0.000 0.210 395 L C 1.998 178.762 176.870 -0.176 0.000 1.073 395 L CA 1.944 56.681 54.840 -0.173 0.000 0.748 395 L CB -1.034 40.898 42.059 -0.213 0.000 0.891 395 L HN -0.034 nan 8.230 nan 0.000 0.431 396 D N -0.921 119.437 120.400 -0.069 0.000 2.117 396 D HA -0.245 4.400 4.640 0.008 0.000 0.197 396 D C 2.213 178.393 176.300 -0.200 0.000 0.987 396 D CA 1.686 55.621 54.000 -0.108 0.000 0.829 396 D CB -0.186 40.590 40.800 -0.039 0.000 0.961 396 D HN 0.431 nan 8.370 nan 0.000 0.460 397 M N 0.493 119.948 119.600 -0.241 0.000 2.080 397 M HA -0.175 4.310 4.480 0.008 0.000 0.260 397 M C 1.982 178.161 176.300 -0.201 0.000 1.068 397 M CA 1.334 56.487 55.300 -0.244 0.000 1.109 397 M CB 0.031 32.472 32.600 -0.265 0.000 1.342 397 M HN -0.145 nan 8.290 nan 0.000 0.405 398 V N 0.168 119.960 119.914 -0.205 0.000 2.407 398 V HA -0.243 3.881 4.120 0.008 0.000 0.248 398 V C 2.271 178.076 176.094 -0.482 0.000 1.055 398 V CA 2.216 64.359 62.300 -0.261 0.000 1.049 398 V CB -1.161 30.544 31.823 -0.197 0.000 0.662 398 V HN 0.575 nan 8.190 nan 0.000 0.455 399 T N -0.228 113.952 114.554 -0.623 0.000 2.708 399 T HA -0.210 4.145 4.350 0.008 0.000 0.266 399 T C 1.811 176.338 174.700 -0.289 0.000 1.037 399 T CA 1.764 63.478 62.100 -0.644 0.000 1.146 399 T CB -0.236 68.364 68.868 -0.448 0.000 0.865 399 T HN 0.608 nan 8.240 nan 0.000 0.435 400 E N 0.764 120.840 120.200 -0.207 0.000 2.110 400 E HA -0.144 4.211 4.350 0.008 0.000 0.193 400 E C 1.997 178.540 176.600 -0.094 0.000 0.988 400 E CA 1.066 57.393 56.400 -0.122 0.000 0.804 400 E CB -0.094 29.540 29.700 -0.109 0.000 0.745 400 E HN 0.404 nan 8.360 nan 0.000 0.458 401 D N 0.486 120.820 120.400 -0.111 0.000 2.144 401 D HA -0.111 4.533 4.640 0.008 0.000 0.200 401 D C 1.881 178.162 176.300 -0.032 0.000 0.978 401 D CA 1.177 55.139 54.000 -0.063 0.000 0.833 401 D CB -0.222 40.541 40.800 -0.062 0.000 0.961 401 D HN 0.162 nan 8.370 nan 0.000 0.470 402 A N 1.031 123.822 122.820 -0.049 0.000 1.902 402 A HA -0.203 4.122 4.320 0.008 0.000 0.217 402 A C 2.064 179.669 177.584 0.034 0.000 1.181 402 A CA 1.412 53.468 52.037 0.032 0.000 0.623 402 A CB -0.325 18.745 19.000 0.118 0.000 0.818 402 A HN 0.143 nan 8.150 nan 0.000 0.443 403 K N -0.982 119.422 120.400 0.006 0.000 2.097 403 K HA -0.065 4.259 4.320 0.008 0.000 0.205 403 K C 2.088 178.695 176.600 0.011 0.000 1.050 403 K CA 1.612 57.906 56.287 0.012 0.000 0.938 403 K CB -0.341 32.156 32.500 -0.004 0.000 0.718 403 K HN 0.445 nan 8.250 nan 0.000 0.442 404 T N 1.929 116.484 114.554 0.003 0.000 2.708 404 T HA -0.134 4.221 4.350 0.008 0.000 0.266 404 T C 1.715 176.433 174.700 0.030 0.000 1.037 404 T CA 1.073 63.178 62.100 0.008 0.000 1.146 404 T CB -0.179 68.690 68.868 0.002 0.000 0.865 404 T HN 0.083 nan 8.240 nan 0.000 0.435 405 L N 1.042 122.292 121.223 0.045 0.000 2.093 405 L HA 0.098 4.443 4.340 0.008 0.000 0.208 405 L C 2.099 179.023 176.870 0.091 0.000 1.085 405 L CA 1.277 56.168 54.840 0.084 0.000 0.755 405 L CB -0.767 41.341 42.059 0.082 0.000 0.904 405 L HN 0.152 nan 8.230 nan 0.000 0.435 406 L N -0.241 121.018 121.223 0.061 0.000 2.042 406 L HA -0.228 4.117 4.340 0.008 0.000 0.210 406 L C 2.431 179.325 176.870 0.039 0.000 1.076 406 L CA 1.861 56.732 54.840 0.051 0.000 0.749 406 L CB -0.765 41.316 42.059 0.037 0.000 0.893 406 L HN 0.264 nan 8.230 nan 0.000 0.432 407 K N -0.692 119.723 120.400 0.024 0.000 2.063 407 K HA -0.162 4.162 4.320 0.008 0.000 0.208 407 K C 1.937 178.526 176.600 -0.019 0.000 1.048 407 K CA 1.469 57.757 56.287 0.002 0.000 0.928 407 K CB -0.192 32.305 32.500 -0.005 0.000 0.713 407 K HN 0.343 nan 8.250 nan 0.000 0.442 408 E N 0.849 121.044 120.200 -0.007 0.000 2.106 408 E HA -0.122 4.232 4.350 0.008 0.000 0.192 408 E C 2.054 178.580 176.600 -0.123 0.000 0.984 408 E CA 0.904 57.257 56.400 -0.079 0.000 0.806 408 E CB -0.146 29.550 29.700 -0.007 0.000 0.750 408 E HN 0.374 nan 8.360 nan 0.000 0.458 409 I N 0.391 121.014 120.570 0.088 0.000 2.252 409 I HA -0.276 3.898 4.170 0.008 0.000 0.245 409 I C 2.385 178.528 176.117 0.044 0.000 1.102 409 I CA 0.737 62.154 61.300 0.194 0.000 1.385 409 I CB -0.268 37.861 38.000 0.215 0.000 1.064 409 I HN 0.100 nan 8.210 nan 0.000 0.414 410 C N 0.668 119.972 119.300 0.007 0.000 2.422 410 C HA -0.105 4.359 4.460 0.008 0.000 0.279 410 C C 2.676 177.638 174.990 -0.046 0.000 1.305 410 C CA 0.482 59.492 59.018 -0.012 0.000 1.757 410 C CB -1.033 26.708 27.740 0.002 0.000 1.962 410 C HN 0.459 nan 8.230 nan 0.000 0.499 411 L N 0.047 121.215 121.223 -0.091 0.000 2.201 411 L HA -0.098 4.247 4.340 0.008 0.000 0.212 411 L C 2.724 179.493 176.870 -0.169 0.000 1.105 411 L CA 1.413 56.179 54.840 -0.122 0.000 0.775 411 L CB -0.444 41.525 42.059 -0.151 0.000 0.913 411 L HN 0.387 nan 8.230 nan 0.000 0.440 412 R N -1.339 119.019 120.500 -0.237 0.000 2.195 412 R HA 0.137 4.481 4.340 0.008 0.000 0.197 412 R C 0.409 176.660 176.300 -0.082 0.000 0.990 412 R CA 0.049 55.982 56.100 -0.278 0.000 1.048 412 R CB 0.257 30.116 30.300 -0.735 0.000 0.997 412 R HN 0.313 nan 8.270 nan 0.000 0.502 413 N N 0.000 118.704 118.700 0.007 0.000 1.763 413 N HA 0.000 4.745 4.740 0.008 0.000 0.220 413 N CA 0.000 53.085 53.050 0.059 0.000 0.885 413 N CB 0.000 38.566 38.487 0.132 0.000 1.341 413 N HN 0.000 nan 8.380 nan 0.000 0.667