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 2x88_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEECTHQLHR DLPPTRLWGY DATA SEQUENCE NGLFPGPTIE VKRNENVYVK WMNNLPSTHF LPIDHTIHXX XXXXEEPEVK DATA SEQUENCE TVVHLHGGVT PDDSDGYPEA WFSKDFEQTG PYFKREVYHY PNQQRGAILW DATA SEQUENCE YHDHAMALTR LNVYAGLVGA YIIHDPKEKR LKLPSDEYDV PLLITDRTIN DATA SEQUENCE EDGSLFYPSA PENPSPSLPN PSIVPAFcGE TILVNGKVWP YLEVEPRKYR DATA SEQUENCE FRVINASNTR TYNLSLDNGG DFIQIGSDGG LLPRSVKLNS FSLAPAERYD DATA SEQUENCE IIIDFTAYEG ESIILANSAG cGGDVNPETD ANIMQFRVTK PLAQKDESRK DATA SEQUENCE PKYLASYPSV QHERIQNIRT LKLAGTQDEY GRPVLLLNNK RWHDPVTETP DATA SEQUENCE KVGTTEIWSI INPTRGTHPI HLHLVSFRVL DRRPFDIARY QESGELSYTG DATA SEQUENCE PAVPPPPSEK GWKDTIQAHA GEVLRIAATF GPYSGRYVWH CHILEHEDYD DATA SEQUENCE MMRPMDITDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.886 68.868 0.030 0.000 0.612 3 L N 1.507 122.742 121.223 0.020 0.000 2.453 3 L HA 0.326 4.661 4.340 -0.008 0.000 0.272 3 L C 1.117 177.981 176.870 -0.009 0.000 1.182 3 L CA -0.373 54.391 54.840 -0.128 0.000 0.858 3 L CB 0.269 42.051 42.059 -0.461 0.000 1.120 3 L HN 0.770 nan 8.230 nan 0.000 0.474 4 E N 3.979 124.203 120.200 0.040 0.000 2.417 4 E HA 0.015 4.361 4.350 -0.008 0.000 0.261 4 E C -0.559 176.119 176.600 0.129 0.000 1.000 4 E CA -0.246 56.195 56.400 0.069 0.000 0.919 4 E CB 0.569 30.337 29.700 0.112 0.000 0.955 4 E HN 0.368 nan 8.360 nan 0.000 0.455 5 K N 3.625 123.901 120.400 -0.206 0.000 2.237 5 K HA 0.103 4.419 4.320 -0.008 0.000 0.270 5 K C -0.299 176.079 176.600 -0.371 0.000 1.015 5 K CA -0.111 55.841 56.287 -0.557 0.000 0.949 5 K CB 0.347 31.950 32.500 -1.496 0.000 0.976 5 K HN 0.601 nan 8.250 nan 0.000 0.472 6 F N -0.162 119.914 119.950 0.210 0.000 3.040 6 F HA -0.219 4.303 4.527 -0.008 0.000 0.298 6 F C 0.835 176.774 175.800 0.232 0.000 0.948 6 F CA -0.089 58.031 58.000 0.200 0.000 1.022 6 F CB -2.046 37.011 39.000 0.096 0.000 1.023 6 F HN 0.368 nan 8.300 nan 0.000 0.742 7 V N -4.810 115.294 119.914 0.316 0.000 3.556 7 V HA 0.318 4.433 4.120 -0.008 0.000 0.287 7 V C 0.577 176.811 176.094 0.232 0.000 1.422 7 V CA 0.396 62.830 62.300 0.224 0.000 1.038 7 V CB 0.787 32.651 31.823 0.068 0.000 0.850 7 V HN 0.266 nan 8.190 nan 0.000 0.437 8 D N 2.052 122.529 120.400 0.128 0.000 2.375 8 D HA 0.664 5.299 4.640 -0.008 0.000 0.247 8 D C 0.011 176.048 176.300 -0.438 0.000 1.061 8 D CA 0.199 54.152 54.000 -0.078 0.000 0.834 8 D CB 2.436 43.157 40.800 -0.131 0.000 1.247 8 D HN 0.437 nan 8.370 nan 0.000 0.489 9 A N 1.977 124.396 122.820 -0.668 0.000 2.462 9 A HA 0.173 4.488 4.320 -0.008 0.000 0.243 9 A C 0.156 177.465 177.584 -0.459 0.000 1.076 9 A CA -0.356 51.106 52.037 -0.957 0.000 0.773 9 A CB 0.267 18.943 19.000 -0.541 0.000 1.010 9 A HN 0.573 nan 8.150 nan 0.000 0.493 10 L N 4.388 125.379 121.223 -0.388 0.000 2.477 10 L HA 0.327 4.662 4.340 -0.008 0.000 0.272 10 L C -2.088 174.698 176.870 -0.141 0.000 1.157 10 L CA -0.950 53.767 54.840 -0.206 0.000 0.889 10 L CB 0.062 42.035 42.059 -0.144 0.000 1.158 10 L HN 0.410 nan 8.230 nan 0.000 0.473 11 P HA 0.180 nan 4.420 nan 0.000 0.271 11 P C -1.008 176.253 177.300 -0.065 0.000 1.216 11 P CA -0.046 62.997 63.100 -0.095 0.000 0.776 11 P CB 0.520 32.150 31.700 -0.117 0.000 0.881 12 I N 4.121 124.670 120.570 -0.035 0.000 2.359 12 I HA 0.260 4.426 4.170 -0.008 0.000 0.284 12 I C -2.110 174.000 176.117 -0.011 0.000 1.018 12 I CA -2.773 58.522 61.300 -0.007 0.000 1.173 12 I CB 0.487 38.495 38.000 0.014 0.000 1.326 12 I HN 0.146 nan 8.210 nan 0.000 0.462 13 P HA 0.056 nan 4.420 nan 0.000 0.265 13 P C -0.302 177.012 177.300 0.023 0.000 1.193 13 P CA 0.037 63.137 63.100 -0.000 0.000 0.765 13 P CB 0.561 32.265 31.700 0.006 0.000 0.823 14 D N 1.305 121.723 120.400 0.030 0.000 2.423 14 D HA 0.036 4.671 4.640 -0.008 0.000 0.238 14 D C 0.219 176.547 176.300 0.046 0.000 1.142 14 D CA 0.577 54.598 54.000 0.036 0.000 0.884 14 D CB 0.295 41.120 40.800 0.041 0.000 1.199 14 D HN 0.227 nan 8.370 nan 0.000 0.438 15 T N 2.144 116.722 114.554 0.040 0.000 2.814 15 T HA 0.147 4.492 4.350 -0.008 0.000 0.297 15 T C 0.442 175.173 174.700 0.052 0.000 0.956 15 T CA -0.619 61.505 62.100 0.040 0.000 1.123 15 T CB 0.480 69.369 68.868 0.036 0.000 0.902 15 T HN 0.123 nan 8.240 nan 0.000 0.528 16 L N 4.626 125.870 121.223 0.035 0.000 2.453 16 L HA 0.219 4.554 4.340 -0.008 0.000 0.272 16 L C 0.243 177.226 176.870 0.189 0.000 1.182 16 L CA 0.366 55.243 54.840 0.062 0.000 0.858 16 L CB 0.144 42.162 42.059 -0.068 0.000 1.120 16 L HN 0.375 nan 8.230 nan 0.000 0.474 17 K N 6.029 126.543 120.400 0.190 0.000 2.156 17 K HA 0.452 4.767 4.320 -0.008 0.000 0.271 17 K C -2.330 174.368 176.600 0.163 0.000 0.995 17 K CA -1.786 54.604 56.287 0.171 0.000 0.890 17 K CB 0.845 33.392 32.500 0.078 0.000 1.073 17 K HN 0.420 nan 8.250 nan 0.000 0.454 18 P HA 0.047 nan 4.420 nan 0.000 0.271 18 P C 0.914 178.100 177.300 -0.191 0.000 1.218 18 P CA -0.321 62.511 63.100 -0.448 0.000 0.780 18 P CB 0.625 32.016 31.700 -0.514 0.000 0.901 19 V N 1.335 121.129 119.914 -0.200 0.000 2.379 19 V HA -0.124 3.991 4.120 -0.008 0.000 0.245 19 V C 0.944 177.042 176.094 0.006 0.000 1.044 19 V CA 1.741 64.008 62.300 -0.055 0.000 1.036 19 V CB -0.714 31.092 31.823 -0.029 0.000 0.664 19 V HN 0.588 nan 8.190 nan 0.000 0.453 20 Q N -0.785 119.026 119.800 0.019 0.000 2.345 20 Q HA 0.627 4.962 4.340 -0.008 0.000 0.275 20 Q C -1.023 174.956 176.000 -0.035 0.000 1.063 20 Q CA -0.302 55.511 55.803 0.018 0.000 0.819 20 Q CB 2.903 31.675 28.738 0.057 0.000 1.356 20 Q HN 0.393 nan 8.270 nan 0.000 0.418 21 Q N 1.276 121.052 119.800 -0.039 0.000 2.284 21 Q HA 0.588 4.924 4.340 -0.008 0.000 0.269 21 Q C -1.643 174.345 176.000 -0.020 0.000 1.026 21 Q CA -0.244 55.535 55.803 -0.040 0.000 0.831 21 Q CB 2.080 30.781 28.738 -0.063 0.000 1.322 21 Q HN 0.799 nan 8.270 nan 0.000 0.419 22 S N 1.801 117.497 115.700 -0.006 0.000 2.806 22 S HA 0.481 4.946 4.470 -0.008 0.000 0.306 22 S C 0.256 174.865 174.600 0.014 0.000 1.167 22 S CA -0.828 57.371 58.200 -0.002 0.000 0.847 22 S CB 1.393 64.587 63.200 -0.010 0.000 1.216 22 S HN 0.700 nan 8.310 nan 0.000 0.532 23 K N 0.220 120.629 120.400 0.014 0.000 2.209 23 K HA -0.035 4.280 4.320 -0.008 0.000 0.204 23 K C 1.343 177.966 176.600 0.038 0.000 1.048 23 K CA 1.542 57.843 56.287 0.024 0.000 0.940 23 K CB -0.181 32.330 32.500 0.018 0.000 0.729 23 K HN 0.530 nan 8.250 nan 0.000 0.451 24 E N 0.645 120.866 120.200 0.034 0.000 2.140 24 E HA -0.021 4.324 4.350 -0.008 0.000 0.191 24 E C -0.098 176.553 176.600 0.085 0.000 0.973 24 E CA 0.820 57.249 56.400 0.048 0.000 0.829 24 E CB 0.275 29.989 29.700 0.024 0.000 0.781 24 E HN 0.240 nan 8.360 nan 0.000 0.466 25 K N -1.479 118.968 120.400 0.080 0.000 2.568 25 K HA 0.511 4.826 4.320 -0.008 0.000 0.273 25 K C -1.284 175.384 176.600 0.114 0.000 0.951 25 K CA -0.760 55.614 56.287 0.145 0.000 0.854 25 K CB 1.898 34.488 32.500 0.149 0.000 1.424 25 K HN -0.247 nan 8.250 nan 0.000 0.427 26 T N 1.948 116.605 114.554 0.171 0.000 2.807 26 T HA 0.321 4.666 4.350 -0.008 0.000 0.279 26 T C -1.840 172.932 174.700 0.119 0.000 0.993 26 T CA -0.512 61.624 62.100 0.060 0.000 0.970 26 T CB 0.495 69.377 68.868 0.022 0.000 0.950 26 T HN 0.503 nan 8.240 nan 0.000 0.441 27 Y N 3.278 123.454 120.300 -0.207 0.000 2.331 27 Y HA 0.592 5.138 4.550 -0.007 0.000 0.334 27 Y C -1.816 173.896 175.900 -0.314 0.000 0.960 27 Y CA -1.608 56.403 58.100 -0.148 0.000 1.130 27 Y CB 0.721 39.112 38.460 -0.114 0.000 1.164 27 Y HN 0.607 nan 8.280 nan 0.000 0.458 28 Y N 3.119 123.083 120.300 -0.560 0.000 2.509 28 Y HA 0.546 5.092 4.550 -0.007 0.000 0.341 28 Y C -0.297 175.106 175.900 -0.828 0.000 1.038 28 Y CA -1.020 56.735 58.100 -0.575 0.000 1.089 28 Y CB 1.881 40.123 38.460 -0.364 0.000 1.241 28 Y HN 0.489 nan 8.280 nan 0.000 0.468 29 E N 1.565 121.541 120.200 -0.373 0.000 2.224 29 E HA 0.618 4.963 4.350 -0.008 0.000 0.265 29 E C -1.610 174.907 176.600 -0.138 0.000 0.878 29 E CA -0.768 55.463 56.400 -0.281 0.000 0.759 29 E CB 2.514 32.106 29.700 -0.181 0.000 1.164 29 E HN 0.272 nan 8.360 nan 0.000 0.414 30 V N 2.624 122.467 119.914 -0.118 0.000 2.525 30 V HA 0.343 4.458 4.120 -0.008 0.000 0.299 30 V C -0.465 175.759 176.094 0.216 0.000 1.034 30 V CA -0.665 61.665 62.300 0.051 0.000 0.863 30 V CB 2.060 33.888 31.823 0.007 0.000 0.999 30 V HN 0.675 nan 8.190 nan 0.000 0.423 31 T N 6.160 120.845 114.554 0.218 0.000 2.770 31 T HA 0.545 4.891 4.350 -0.008 0.000 0.283 31 T C -0.055 174.768 174.700 0.206 0.000 0.988 31 T CA -0.429 61.786 62.100 0.192 0.000 0.957 31 T CB 1.107 70.037 68.868 0.104 0.000 0.930 31 T HN 0.507 nan 8.240 nan 0.000 0.443 32 M N 3.713 123.420 119.600 0.179 0.000 2.217 32 M HA 0.268 4.744 4.480 -0.008 0.000 0.352 32 M C 0.344 176.589 176.300 -0.092 0.000 1.376 32 M CA 0.342 55.660 55.300 0.030 0.000 1.107 32 M CB 0.374 32.935 32.600 -0.064 0.000 1.723 32 M HN 0.396 nan 8.290 nan 0.000 0.461 33 E N 2.238 122.381 120.200 -0.095 0.000 2.314 33 E HA 0.233 4.578 4.350 -0.008 0.000 0.272 33 E C -1.422 175.105 176.600 -0.122 0.000 0.884 33 E CA -0.638 55.696 56.400 -0.110 0.000 0.753 33 E CB 2.473 32.166 29.700 -0.011 0.000 1.213 33 E HN 0.600 nan 8.360 nan 0.000 0.432 34 E N 1.706 121.813 120.200 -0.154 0.000 2.259 34 E HA 0.295 4.641 4.350 -0.008 0.000 0.281 34 E C -0.687 175.905 176.600 -0.013 0.000 1.037 34 E CA -0.327 56.071 56.400 -0.004 0.000 0.854 34 E CB 0.361 30.084 29.700 0.038 0.000 1.051 34 E HN 0.601 nan 8.360 nan 0.000 0.409 35 C N 1.530 120.826 119.300 -0.007 0.000 3.236 35 C HA 0.787 5.242 4.460 -0.008 0.000 0.312 35 C C -0.133 174.749 174.990 -0.181 0.000 1.374 35 C CA -0.827 58.134 59.018 -0.096 0.000 1.455 35 C CB 0.897 28.597 27.740 -0.065 0.000 1.834 35 C HN 0.745 nan 8.230 nan 0.000 0.460 36 T N -0.922 113.447 114.554 -0.307 0.000 2.823 36 T HA 0.780 5.126 4.350 -0.008 0.000 0.279 36 T C -0.985 173.419 174.700 -0.493 0.000 0.998 36 T CA -0.164 61.771 62.100 -0.276 0.000 0.994 36 T CB 0.939 69.709 68.868 -0.164 0.000 0.960 36 T HN 0.903 nan 8.240 nan 0.000 0.448 37 H N 1.157 120.240 119.070 0.022 0.000 2.894 37 H HA 0.342 4.894 4.556 -0.008 0.000 0.367 37 H C -0.935 174.422 175.328 0.048 0.000 1.144 37 H CA -0.648 55.431 56.048 0.051 0.000 1.180 37 H CB 2.253 32.077 29.762 0.103 0.000 1.758 37 H HN 0.745 nan 8.280 nan 0.000 0.541 38 Q N 2.619 122.524 119.800 0.176 0.000 2.295 38 Q HA 0.193 4.529 4.340 -0.008 0.000 0.259 38 Q C 0.404 176.477 176.000 0.121 0.000 0.976 38 Q CA -0.259 55.613 55.803 0.116 0.000 0.923 38 Q CB 0.619 29.405 28.738 0.080 0.000 1.185 38 Q HN 0.604 nan 8.270 nan 0.000 0.410 39 L N 2.965 124.261 121.223 0.122 0.000 2.477 39 L HA 0.207 4.543 4.340 -0.008 0.000 0.220 39 L C 0.687 177.639 176.870 0.137 0.000 1.106 39 L CA 0.115 55.026 54.840 0.119 0.000 0.851 39 L CB 0.125 42.252 42.059 0.113 0.000 0.994 39 L HN 0.645 nan 8.230 nan 0.000 0.462 40 H N -1.015 118.070 119.070 0.025 0.000 3.079 40 H HA 0.150 4.701 4.556 -0.007 0.000 0.356 40 H C 0.198 175.549 175.328 0.038 0.000 1.221 40 H CA -0.592 55.472 56.048 0.028 0.000 1.185 40 H CB 1.810 31.587 29.762 0.024 0.000 1.882 40 H HN -0.159 nan 8.280 nan 0.000 0.543 41 R N 1.166 121.446 120.500 -0.366 0.000 2.133 41 R HA -0.142 4.194 4.340 -0.008 0.000 0.247 41 R C -0.161 176.183 176.300 0.073 0.000 1.151 41 R CA 2.285 58.302 56.100 -0.138 0.000 0.971 41 R CB 0.070 30.243 30.300 -0.212 0.000 0.866 41 R HN 0.494 nan 8.270 nan 0.000 0.447 42 D N -0.110 120.479 120.400 0.315 0.000 2.342 42 D HA 0.136 4.772 4.640 -0.008 0.000 0.221 42 D C -0.079 176.323 176.300 0.170 0.000 1.101 42 D CA 0.218 54.363 54.000 0.242 0.000 0.837 42 D CB 0.321 41.276 40.800 0.258 0.000 0.938 42 D HN 0.206 nan 8.370 nan 0.000 0.508 43 L N 1.051 122.378 121.223 0.173 0.000 2.331 43 L HA 0.406 4.741 4.340 -0.008 0.000 0.275 43 L C -2.227 174.687 176.870 0.073 0.000 1.022 43 L CA -2.017 52.885 54.840 0.103 0.000 0.812 43 L CB 1.784 43.905 42.059 0.103 0.000 1.257 43 L HN -0.323 nan 8.230 nan 0.000 0.435 44 P HA 0.178 nan 4.420 nan 0.000 0.272 44 P C -2.538 174.782 177.300 0.034 0.000 1.230 44 P CA -1.140 61.981 63.100 0.035 0.000 0.788 44 P CB -0.208 31.506 31.700 0.024 0.000 0.949 45 P HA 0.045 nan 4.420 nan 0.000 0.265 45 P C -0.506 176.794 177.300 -0.000 0.000 1.187 45 P CA 0.593 63.703 63.100 0.016 0.000 0.766 45 P CB 0.103 31.798 31.700 -0.009 0.000 0.820 46 T N 3.377 117.935 114.554 0.006 0.000 2.795 46 T HA 0.277 4.622 4.350 -0.008 0.000 0.282 46 T C 0.147 174.796 174.700 -0.086 0.000 0.980 46 T CA -0.669 61.417 62.100 -0.023 0.000 1.012 46 T CB 0.648 69.519 68.868 0.005 0.000 0.936 46 T HN 0.289 nan 8.240 nan 0.000 0.457 47 R N 3.844 124.244 120.500 -0.166 0.000 2.370 47 R HA 0.410 4.745 4.340 -0.008 0.000 0.309 47 R C -1.096 174.945 176.300 -0.431 0.000 1.059 47 R CA 0.107 56.022 56.100 -0.308 0.000 0.981 47 R CB -0.051 29.993 30.300 -0.426 0.000 0.972 47 R HN 0.575 nan 8.270 nan 0.000 0.437 48 L N 3.893 124.946 121.223 -0.284 0.000 2.359 48 L HA 0.522 4.858 4.340 -0.008 0.000 0.256 48 L C -1.204 175.736 176.870 0.117 0.000 1.026 48 L CA -1.099 53.641 54.840 -0.168 0.000 0.828 48 L CB 1.771 43.777 42.059 -0.088 0.000 1.406 48 L HN 0.534 nan 8.230 nan 0.000 0.413 49 W N 0.755 122.004 121.300 -0.084 0.000 2.429 49 W HA 0.718 5.374 4.660 -0.007 0.000 0.314 49 W C 0.201 176.667 176.519 -0.087 0.000 1.062 49 W CA -1.273 56.030 57.345 -0.069 0.000 1.211 49 W CB 1.591 31.029 29.460 -0.037 0.000 1.305 49 W HN 0.415 nan 8.180 nan 0.000 0.476 50 G N 2.245 111.126 108.800 0.136 0.000 2.638 50 G HA2 0.510 4.465 3.960 -0.008 0.000 0.302 50 G HA3 0.510 4.465 3.960 -0.008 0.000 0.302 50 G C -2.061 172.891 174.900 0.086 0.000 1.365 50 G CA -0.776 44.399 45.100 0.125 0.000 0.987 50 G HN 0.134 nan 8.290 nan 0.000 0.495 51 Y N 1.500 121.975 120.300 0.291 0.000 2.569 51 Y HA 0.086 4.632 4.550 -0.008 0.000 0.332 51 Y C 1.298 177.352 175.900 0.257 0.000 1.120 51 Y CA 0.109 58.401 58.100 0.319 0.000 1.416 51 Y CB 0.578 39.334 38.460 0.494 0.000 1.210 51 Y HN 0.603 nan 8.280 nan 0.000 0.528 52 N N 1.983 120.893 118.700 0.351 0.000 2.693 52 N HA -0.202 4.534 4.740 -0.008 0.000 0.249 52 N C 0.974 176.605 175.510 0.202 0.000 1.119 52 N CA 1.435 54.623 53.050 0.230 0.000 0.717 52 N CB -1.221 37.390 38.487 0.206 0.000 1.071 52 N HN 1.128 nan 8.380 nan 0.000 0.555 53 G N -1.549 107.372 108.800 0.201 0.000 2.179 53 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.257 53 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.257 53 G C -0.113 174.998 174.900 0.351 0.000 1.010 53 G CA 0.694 45.923 45.100 0.215 0.000 0.736 53 G HN 0.462 nan 8.290 nan 0.000 0.513 54 L N -1.073 120.325 121.223 0.293 0.000 2.362 54 L HA 0.823 5.159 4.340 -0.008 0.000 0.271 54 L C -0.478 176.523 176.870 0.218 0.000 1.002 54 L CA -1.339 53.617 54.840 0.193 0.000 0.818 54 L CB 1.929 44.075 42.059 0.145 0.000 1.298 54 L HN 0.074 nan 8.230 nan 0.000 0.420 55 F N 4.384 124.250 119.950 -0.140 0.000 2.553 55 F HA 0.641 5.163 4.527 -0.008 0.000 0.335 55 F C -2.505 173.234 175.800 -0.102 0.000 1.148 55 F CA -2.403 55.557 58.000 -0.067 0.000 0.963 55 F CB 1.243 40.222 39.000 -0.035 0.000 1.217 55 F HN 0.178 nan 8.300 nan 0.000 0.441 56 P HA 0.319 nan 4.420 nan 0.000 0.275 56 P C 0.095 177.456 177.300 0.102 0.000 1.266 56 P CA -0.279 62.742 63.100 -0.133 0.000 0.793 56 P CB 0.537 32.124 31.700 -0.189 0.000 1.074 57 G N 0.338 109.298 108.800 0.266 0.000 2.699 57 G HA2 0.283 4.238 3.960 -0.008 0.000 0.246 57 G HA3 0.283 4.238 3.960 -0.008 0.000 0.246 57 G C -2.407 172.669 174.900 0.293 0.000 1.219 57 G CA -0.779 44.566 45.100 0.408 0.000 0.866 57 G HN 0.346 nan 8.290 nan 0.000 0.572 58 P HA 0.152 nan 4.420 nan 0.000 0.268 58 P C 0.140 177.583 177.300 0.238 0.000 1.205 58 P CA 0.041 63.267 63.100 0.209 0.000 0.771 58 P CB 0.476 32.273 31.700 0.163 0.000 0.858 59 T N 3.857 118.496 114.554 0.141 0.000 2.834 59 T HA 0.275 4.620 4.350 -0.008 0.000 0.298 59 T C 0.558 175.288 174.700 0.049 0.000 0.966 59 T CA 0.123 62.299 62.100 0.128 0.000 1.141 59 T CB -0.350 68.564 68.868 0.077 0.000 0.905 59 T HN 0.192 nan 8.240 nan 0.000 0.535 60 I N 3.673 124.253 120.570 0.016 0.000 2.336 60 I HA 0.307 4.473 4.170 -0.008 0.000 0.292 60 I C 0.485 176.400 176.117 -0.336 0.000 0.991 60 I CA -0.478 60.668 61.300 -0.256 0.000 1.227 60 I CB 1.137 38.899 38.000 -0.396 0.000 1.366 60 I HN 0.535 nan 8.210 nan 0.000 0.466 61 E N 6.285 126.347 120.200 -0.229 0.000 2.176 61 E HA 0.556 4.901 4.350 -0.008 0.000 0.267 61 E C -1.030 175.527 176.600 -0.073 0.000 0.893 61 E CA -0.623 55.709 56.400 -0.113 0.000 0.761 61 E CB 2.786 32.543 29.700 0.095 0.000 1.133 61 E HN 0.461 nan 8.360 nan 0.000 0.409 62 V N -0.316 119.537 119.914 -0.101 0.000 3.141 62 V HA 0.596 4.711 4.120 -0.008 0.000 0.312 62 V C -0.808 175.340 176.094 0.090 0.000 1.157 62 V CA -1.106 61.191 62.300 -0.005 0.000 1.041 62 V CB 2.021 33.807 31.823 -0.062 0.000 1.071 62 V HN 0.483 nan 8.190 nan 0.000 0.441 63 K N 0.932 121.393 120.400 0.101 0.000 2.098 63 K HA 0.531 4.847 4.320 -0.008 0.000 0.258 63 K C -0.189 176.464 176.600 0.087 0.000 0.973 63 K CA -0.833 55.517 56.287 0.106 0.000 0.898 63 K CB 1.635 34.186 32.500 0.086 0.000 1.057 63 K HN 0.800 nan 8.250 nan 0.000 0.447 64 R N 1.939 122.483 120.500 0.074 0.000 2.537 64 R HA -0.147 4.189 4.340 -0.008 0.000 0.281 64 R C -0.305 176.031 176.300 0.060 0.000 0.988 64 R CA 0.709 56.843 56.100 0.056 0.000 1.077 64 R CB -0.020 30.301 30.300 0.036 0.000 0.932 64 R HN 0.732 nan 8.270 nan 0.000 0.409 65 N N 0.654 119.391 118.700 0.062 0.000 2.936 65 N HA -0.235 4.501 4.740 -0.008 0.000 0.236 65 N C -0.814 174.749 175.510 0.089 0.000 0.930 65 N CA 1.512 54.603 53.050 0.067 0.000 0.966 65 N CB -0.956 37.562 38.487 0.052 0.000 1.090 65 N HN 0.805 nan 8.380 nan 0.000 0.592 66 E N 1.179 121.440 120.200 0.102 0.000 2.324 66 E HA 0.060 4.406 4.350 -0.008 0.000 0.271 66 E C -0.307 176.386 176.600 0.155 0.000 1.028 66 E CA -0.231 56.242 56.400 0.123 0.000 0.890 66 E CB 0.323 30.098 29.700 0.126 0.000 1.004 66 E HN 0.055 nan 8.360 nan 0.000 0.431 67 N N 4.281 123.083 118.700 0.171 0.000 2.508 67 N HA 0.088 4.823 4.740 -0.008 0.000 0.253 67 N C -1.191 174.470 175.510 0.253 0.000 1.145 67 N CA 0.044 53.227 53.050 0.221 0.000 0.973 67 N CB 0.831 39.475 38.487 0.263 0.000 1.305 67 N HN 0.187 nan 8.380 nan 0.000 0.506 68 V N 3.606 123.652 119.914 0.220 0.000 2.483 68 V HA 0.376 4.492 4.120 -0.008 0.000 0.295 68 V C -0.629 175.556 176.094 0.151 0.000 1.035 68 V CA -0.592 61.888 62.300 0.300 0.000 0.896 68 V CB 0.878 32.952 31.823 0.418 0.000 0.986 68 V HN 0.363 nan 8.190 nan 0.000 0.447 69 Y N 2.570 123.047 120.300 0.295 0.000 2.376 69 Y HA 0.683 5.229 4.550 -0.008 0.000 0.340 69 Y C -0.201 175.798 175.900 0.165 0.000 0.965 69 Y CA -0.861 57.374 58.100 0.224 0.000 1.078 69 Y CB 2.288 40.879 38.460 0.218 0.000 1.193 69 Y HN 0.340 nan 8.280 nan 0.000 0.452 70 V N 3.634 123.621 119.914 0.122 0.000 2.483 70 V HA 0.326 4.442 4.120 -0.008 0.000 0.297 70 V C -0.460 175.423 176.094 -0.352 0.000 1.027 70 V CA -1.460 60.675 62.300 -0.275 0.000 0.855 70 V CB 1.709 33.097 31.823 -0.725 0.000 0.995 70 V HN 0.620 nan 8.190 nan 0.000 0.424 71 K N 4.722 124.961 120.400 -0.270 0.000 2.219 71 K HA 0.243 4.559 4.320 -0.008 0.000 0.280 71 K C -1.105 175.424 176.600 -0.118 0.000 1.104 71 K CA -0.447 55.794 56.287 -0.078 0.000 0.925 71 K CB 0.308 32.873 32.500 0.108 0.000 1.261 71 K HN 0.654 nan 8.250 nan 0.000 0.445 72 W N 5.805 127.148 121.300 0.071 0.000 2.345 72 W HA 0.266 4.921 4.660 -0.007 0.000 0.308 72 W C 0.033 176.662 176.519 0.184 0.000 1.273 72 W CA -0.716 56.705 57.345 0.126 0.000 1.243 72 W CB 0.542 30.076 29.460 0.124 0.000 1.260 72 W HN 0.235 nan 8.180 nan 0.000 0.509 73 M N 3.323 123.143 119.600 0.368 0.000 2.456 73 M HA 0.214 4.690 4.480 -0.008 0.000 0.324 73 M C -0.174 176.228 176.300 0.170 0.000 1.124 73 M CA -0.875 54.501 55.300 0.126 0.000 0.959 73 M CB 1.682 34.323 32.600 0.068 0.000 1.692 73 M HN 0.277 nan 8.290 nan 0.000 0.444 74 N N 2.143 120.881 118.700 0.065 0.000 2.462 74 N HA 0.175 4.911 4.740 -0.008 0.000 0.242 74 N C -1.066 174.391 175.510 -0.090 0.000 1.010 74 N CA 0.137 53.202 53.050 0.025 0.000 0.939 74 N CB 0.439 38.975 38.487 0.081 0.000 1.127 74 N HN 0.604 nan 8.380 nan 0.000 0.509 75 N N 3.726 122.364 118.700 -0.103 0.000 2.416 75 N HA 0.278 5.013 4.740 -0.008 0.000 0.267 75 N C -0.749 174.648 175.510 -0.188 0.000 1.294 75 N CA -0.221 52.762 53.050 -0.113 0.000 0.891 75 N CB 0.076 38.526 38.487 -0.061 0.000 1.238 75 N HN 0.493 nan 8.380 nan 0.000 0.508 76 L N 0.505 121.545 121.223 -0.305 0.000 2.456 76 L HA 0.517 4.852 4.340 -0.008 0.000 0.257 76 L C -1.715 174.962 176.870 -0.321 0.000 1.162 76 L CA -1.870 52.668 54.840 -0.503 0.000 0.808 76 L CB 0.333 41.815 42.059 -0.962 0.000 1.136 76 L HN 0.049 nan 8.230 nan 0.000 0.466 77 P HA 0.035 nan 4.420 nan 0.000 0.269 77 P C -0.057 177.206 177.300 -0.061 0.000 1.217 77 P CA 0.044 63.096 63.100 -0.080 0.000 0.783 77 P CB 0.554 32.285 31.700 0.051 0.000 0.898 78 S N -1.230 114.464 115.700 -0.010 0.000 2.561 78 S HA 0.005 4.470 4.470 -0.008 0.000 0.225 78 S C 0.892 175.523 174.600 0.052 0.000 0.977 78 S CA 0.878 59.082 58.200 0.005 0.000 0.926 78 S CB -0.319 62.888 63.200 0.011 0.000 0.769 78 S HN 0.583 nan 8.310 nan 0.000 0.533 79 T N 0.201 114.816 114.554 0.101 0.000 2.876 79 T HA 0.409 4.754 4.350 -0.008 0.000 0.289 79 T C -0.897 173.968 174.700 0.275 0.000 1.014 79 T CA -0.708 61.484 62.100 0.153 0.000 0.986 79 T CB 1.026 69.964 68.868 0.117 0.000 1.021 79 T HN 0.291 nan 8.240 nan 0.000 0.458 80 H N 2.141 121.321 119.070 0.183 0.000 2.607 80 H HA 0.369 4.921 4.556 -0.008 0.000 0.367 80 H C 0.818 176.177 175.328 0.053 0.000 1.181 80 H CA -0.023 56.103 56.048 0.131 0.000 1.402 80 H CB 0.570 30.260 29.762 -0.121 0.000 1.474 80 H HN 0.655 nan 8.280 nan 0.000 0.596 81 F N 0.656 120.645 119.950 0.064 0.000 2.721 81 F HA 0.348 4.870 4.527 -0.008 0.000 0.301 81 F C -0.868 174.861 175.800 -0.119 0.000 1.096 81 F CA -0.442 57.529 58.000 -0.048 0.000 1.308 81 F CB 0.037 38.968 39.000 -0.116 0.000 1.086 81 F HN 0.081 nan 8.300 nan 0.000 0.587 82 L N 2.600 123.409 121.223 -0.689 0.000 2.334 82 L HA 0.499 4.834 4.340 -0.008 0.000 0.270 82 L C -2.221 174.276 176.870 -0.621 0.000 1.018 82 L CA -2.357 52.016 54.840 -0.778 0.000 0.811 82 L CB 1.260 42.641 42.059 -1.130 0.000 1.271 82 L HN -0.234 nan 8.230 nan 0.000 0.443 83 P HA 0.194 nan 4.420 nan 0.000 0.276 83 P C -0.686 176.366 177.300 -0.413 0.000 1.264 83 P CA 0.223 63.118 63.100 -0.343 0.000 0.769 83 P CB 0.444 31.997 31.700 -0.246 0.000 0.840 84 I N 3.263 123.597 120.570 -0.393 0.000 2.365 84 I HA 0.167 4.333 4.170 -0.008 0.000 0.291 84 I C 0.662 176.514 176.117 -0.442 0.000 1.004 84 I CA -0.263 60.751 61.300 -0.478 0.000 1.311 84 I CB 0.975 38.652 38.000 -0.539 0.000 1.401 84 I HN 0.226 nan 8.210 nan 0.000 0.491 85 D N 5.156 125.302 120.400 -0.423 0.000 2.412 85 D HA 0.196 4.831 4.640 -0.008 0.000 0.224 85 D C 0.612 176.706 176.300 -0.344 0.000 1.093 85 D CA -0.234 53.570 54.000 -0.326 0.000 0.850 85 D CB 0.662 41.289 40.800 -0.288 0.000 1.046 85 D HN 0.415 nan 8.370 nan 0.000 0.507 86 H N 0.785 119.772 119.070 -0.140 0.000 2.547 86 H HA -0.004 4.548 4.556 -0.008 0.000 0.272 86 H C 1.938 177.223 175.328 -0.071 0.000 0.989 86 H CA 1.455 57.449 56.048 -0.090 0.000 1.214 86 H CB 0.395 30.117 29.762 -0.067 0.000 1.389 86 H HN 0.437 nan 8.280 nan 0.000 0.577 87 T N -0.961 113.582 114.554 -0.019 0.000 3.035 87 T HA -0.087 4.259 4.350 -0.008 0.000 0.268 87 T C 1.857 176.542 174.700 -0.024 0.000 1.109 87 T CA 0.891 62.988 62.100 -0.004 0.000 1.119 87 T CB -0.506 68.318 68.868 -0.073 0.000 0.900 87 T HN 0.610 nan 8.240 nan 0.000 0.503 88 I N -1.714 118.763 120.570 -0.156 0.000 3.251 88 I HA 0.372 4.537 4.170 -0.008 0.000 0.277 88 I C 0.901 177.098 176.117 0.133 0.000 1.268 88 I CA 0.136 61.295 61.300 -0.235 0.000 1.449 88 I CB -0.343 37.316 38.000 -0.568 0.000 1.083 88 I HN 0.283 nan 8.210 nan 0.000 0.464 97 E N 2.855 123.106 120.200 0.086 0.000 2.231 97 E HA 0.577 4.923 4.350 -0.008 0.000 0.277 97 E C -2.027 174.588 176.600 0.026 0.000 0.999 97 E CA -1.839 54.617 56.400 0.094 0.000 0.827 97 E CB 1.780 31.537 29.700 0.094 0.000 1.101 97 E HN 0.524 nan 8.360 nan 0.000 0.393 98 P HA -0.014 nan 4.420 nan 0.000 0.272 98 P C 0.168 177.421 177.300 -0.077 0.000 1.223 98 P CA 0.131 63.220 63.100 -0.019 0.000 0.784 98 P CB 1.136 32.840 31.700 0.007 0.000 0.923 99 E N 0.977 121.166 120.200 -0.017 0.000 2.047 99 E HA -0.042 4.304 4.350 -0.008 0.000 0.191 99 E C -0.072 176.512 176.600 -0.027 0.000 0.987 99 E CA 0.739 57.144 56.400 0.008 0.000 0.799 99 E CB 0.155 29.898 29.700 0.072 0.000 0.752 99 E HN 0.191 nan 8.360 nan 0.000 0.449 100 V N 2.706 122.605 119.914 -0.024 0.000 2.334 100 V HA 0.220 4.335 4.120 -0.008 0.000 0.267 100 V C -0.497 175.517 176.094 -0.133 0.000 1.040 100 V CA -0.159 62.122 62.300 -0.032 0.000 0.866 100 V CB 1.020 32.819 31.823 -0.040 0.000 1.019 100 V HN 0.100 nan 8.190 nan 0.000 0.468 101 K N 3.282 123.561 120.400 -0.201 0.000 2.270 101 K HA 0.793 5.109 4.320 -0.008 0.000 0.255 101 K C -0.257 176.229 176.600 -0.189 0.000 0.936 101 K CA -0.635 55.490 56.287 -0.269 0.000 0.809 101 K CB 2.374 34.453 32.500 -0.702 0.000 1.131 101 K HN 0.755 nan 8.250 nan 0.000 0.427 102 T N -1.873 112.531 114.554 -0.250 0.000 2.909 102 T HA 0.662 5.008 4.350 -0.008 0.000 0.299 102 T C -1.135 173.212 174.700 -0.588 0.000 1.073 102 T CA -0.883 61.005 62.100 -0.353 0.000 0.999 102 T CB 1.687 70.327 68.868 -0.380 0.000 1.098 102 T HN 0.341 nan 8.240 nan 0.000 0.477 103 V N 1.684 121.454 119.914 -0.239 0.000 2.924 103 V HA 0.580 4.696 4.120 -0.008 0.000 0.300 103 V C -1.430 174.691 176.094 0.045 0.000 1.227 103 V CA -0.694 61.574 62.300 -0.054 0.000 0.954 103 V CB 2.284 34.225 31.823 0.197 0.000 1.055 103 V HN 1.047 nan 8.190 nan 0.000 0.429 104 V N 5.715 125.606 119.914 -0.038 0.000 2.370 104 V HA 0.456 4.571 4.120 -0.008 0.000 0.279 104 V C -0.380 175.655 176.094 -0.099 0.000 1.029 104 V CA -0.498 61.614 62.300 -0.314 0.000 0.870 104 V CB 1.240 32.300 31.823 -1.272 0.000 0.984 104 V HN 0.961 nan 8.190 nan 0.000 0.451 105 H N 4.917 123.865 119.070 -0.203 0.000 2.476 105 H HA 0.530 5.081 4.556 -0.008 0.000 0.328 105 H C -0.750 174.397 175.328 -0.301 0.000 1.073 105 H CA -0.917 55.045 56.048 -0.144 0.000 1.229 105 H CB 1.520 31.237 29.762 -0.076 0.000 1.432 105 H HN 0.553 nan 8.280 nan 0.000 0.477 106 L N 6.502 127.355 121.223 -0.616 0.000 2.312 106 L HA 0.184 4.520 4.340 -0.008 0.000 0.287 106 L C -0.521 175.732 176.870 -1.029 0.000 1.091 106 L CA -0.135 54.259 54.840 -0.743 0.000 0.846 106 L CB -0.740 40.834 42.059 -0.807 0.000 1.219 106 L HN 0.811 nan 8.230 nan 0.000 0.439 107 H N 4.816 123.271 119.070 -1.026 0.000 3.026 107 H HA 0.424 4.976 4.556 -0.008 0.000 0.289 107 H C 1.274 176.444 175.328 -0.263 0.000 1.022 107 H CA 1.160 56.819 56.048 -0.649 0.000 1.477 107 H CB 0.476 29.851 29.762 -0.644 0.000 1.510 107 H HN 0.924 nan 8.280 nan 0.000 0.535 108 G N 2.966 111.718 108.800 -0.080 0.000 2.195 108 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.246 108 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.246 108 G C 0.657 175.511 174.900 -0.076 0.000 0.984 108 G CA -0.046 45.069 45.100 0.026 0.000 0.633 108 G HN 1.015 nan 8.290 nan 0.000 0.525 109 G N -0.073 108.624 108.800 -0.171 0.000 2.343 109 G HA2 0.510 4.465 3.960 -0.008 0.000 0.254 109 G HA3 0.510 4.465 3.960 -0.008 0.000 0.254 109 G C 0.307 175.198 174.900 -0.015 0.000 1.277 109 G CA 0.361 45.373 45.100 -0.148 0.000 0.909 109 G HN 0.967 nan 8.290 nan 0.000 0.502 110 V N 3.618 123.534 119.914 0.004 0.000 2.313 110 V HA 0.264 4.380 4.120 -0.008 0.000 0.252 110 V C 0.382 176.631 176.094 0.258 0.000 1.112 110 V CA 0.086 62.418 62.300 0.053 0.000 0.984 110 V CB -0.242 31.545 31.823 -0.059 0.000 1.157 110 V HN 0.748 nan 8.190 nan 0.000 0.493 111 T N 6.779 121.536 114.554 0.337 0.000 2.886 111 T HA 0.435 4.781 4.350 -0.008 0.000 0.292 111 T C -2.741 172.095 174.700 0.226 0.000 1.012 111 T CA -1.428 60.835 62.100 0.271 0.000 0.982 111 T CB 2.269 71.301 68.868 0.273 0.000 1.018 111 T HN 0.219 nan 8.240 nan 0.000 0.451 112 P HA 0.045 nan 4.420 nan 0.000 0.266 112 P C 0.668 177.885 177.300 -0.137 0.000 1.193 112 P CA -0.050 62.862 63.100 -0.313 0.000 0.770 112 P CB 0.557 31.994 31.700 -0.439 0.000 0.836 113 D N 2.119 122.394 120.400 -0.209 0.000 2.182 113 D HA -0.225 4.410 4.640 -0.008 0.000 0.201 113 D C 0.811 176.920 176.300 -0.319 0.000 0.986 113 D CA 1.554 55.271 54.000 -0.472 0.000 0.847 113 D CB -0.853 39.500 40.800 -0.744 0.000 0.942 113 D HN 0.421 nan 8.370 nan 0.000 0.467 114 D N -0.140 120.089 120.400 -0.285 0.000 2.363 114 D HA -0.022 4.613 4.640 -0.008 0.000 0.220 114 D C 0.895 176.884 176.300 -0.518 0.000 0.994 114 D CA 0.244 54.072 54.000 -0.288 0.000 0.890 114 D CB -0.204 40.460 40.800 -0.227 0.000 0.906 114 D HN 0.142 nan 8.370 nan 0.000 0.530 115 S N -0.225 115.104 115.700 -0.618 0.000 2.578 115 S HA 0.026 4.491 4.470 -0.008 0.000 0.231 115 S C 0.803 175.016 174.600 -0.645 0.000 0.994 115 S CA -0.312 57.176 58.200 -1.187 0.000 0.956 115 S CB 0.453 63.202 63.200 -0.751 0.000 0.870 115 S HN 0.128 nan 8.310 nan 0.000 0.494 116 D N 1.752 122.043 120.400 -0.182 0.000 2.323 116 D HA 0.137 4.772 4.640 -0.008 0.000 0.209 116 D C 1.195 177.735 176.300 0.401 0.000 0.973 116 D CA 0.879 55.018 54.000 0.231 0.000 0.874 116 D CB -0.033 40.967 40.800 0.333 0.000 0.930 116 D HN 0.401 nan 8.370 nan 0.000 0.521 117 G N 0.351 109.369 108.800 0.364 0.000 2.291 117 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.271 117 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.271 117 G C -0.157 174.859 174.900 0.193 0.000 1.099 117 G CA -0.053 45.311 45.100 0.440 0.000 0.919 117 G HN 0.376 nan 8.290 nan 0.000 0.496 118 Y N 0.480 120.813 120.300 0.054 0.000 2.712 118 Y HA 0.273 4.819 4.550 -0.007 0.000 0.333 118 Y C -0.458 175.446 175.900 0.005 0.000 1.225 118 Y CA -0.299 57.770 58.100 -0.051 0.000 1.499 118 Y CB 0.845 39.283 38.460 -0.036 0.000 1.288 118 Y HN 0.153 nan 8.280 nan 0.000 0.575 119 P HA -0.174 nan 4.420 nan 0.000 0.218 119 P C 0.148 177.498 177.300 0.083 0.000 1.148 119 P CA 1.864 64.815 63.100 -0.249 0.000 0.822 119 P CB 0.241 31.566 31.700 -0.624 0.000 0.784 120 E N -1.174 119.123 120.200 0.161 0.000 2.437 120 E HA 0.230 4.576 4.350 -0.008 0.000 0.189 120 E C 0.897 177.725 176.600 0.380 0.000 1.054 120 E CA -0.169 56.510 56.400 0.466 0.000 0.874 120 E CB -0.019 30.068 29.700 0.645 0.000 1.011 120 E HN 0.130 nan 8.360 nan 0.000 0.474 121 A N 1.456 124.524 122.820 0.414 0.000 2.577 121 A HA 0.088 4.403 4.320 -0.008 0.000 0.280 121 A C 0.397 178.259 177.584 0.464 0.000 1.331 121 A CA -0.775 51.505 52.037 0.405 0.000 0.935 121 A CB -0.441 18.824 19.000 0.443 0.000 1.082 121 A HN 0.359 nan 8.150 nan 0.000 0.525 122 W N -0.498 121.033 121.300 0.385 0.000 2.034 122 W HA 0.491 5.146 4.660 -0.007 0.000 0.357 122 W C -0.760 175.975 176.519 0.361 0.000 1.326 122 W CA -0.364 57.104 57.345 0.205 0.000 1.318 122 W CB -0.383 29.098 29.460 0.034 0.000 1.193 122 W HN 0.296 nan 8.180 nan 0.000 0.620 123 F N -0.141 120.219 119.950 0.683 0.000 2.619 123 F HA 0.560 5.083 4.527 -0.007 0.000 0.308 123 F C -0.125 175.903 175.800 0.379 0.000 1.097 123 F CA -1.416 56.867 58.000 0.471 0.000 0.953 123 F CB 0.631 39.880 39.000 0.415 0.000 1.287 123 F HN 0.420 nan 8.300 nan 0.000 0.446 124 S N 0.535 116.509 115.700 0.457 0.000 2.671 124 S HA 0.397 4.862 4.470 -0.008 0.000 0.272 124 S C -0.237 174.443 174.600 0.134 0.000 1.174 124 S CA -0.952 57.374 58.200 0.210 0.000 1.004 124 S CB 0.816 64.127 63.200 0.185 0.000 1.077 124 S HN 0.947 nan 8.310 nan 0.000 0.553 125 K N 0.417 120.832 120.400 0.024 0.000 2.511 125 K HA -0.035 4.281 4.320 -0.008 0.000 0.280 125 K C -0.638 175.935 176.600 -0.045 0.000 1.008 125 K CA 0.887 57.151 56.287 -0.039 0.000 1.050 125 K CB -0.485 31.984 32.500 -0.052 0.000 0.889 125 K HN 0.598 nan 8.250 nan 0.000 0.484 126 D N 3.682 123.997 120.400 -0.143 0.000 3.012 126 D HA -0.241 4.394 4.640 -0.008 0.000 0.222 126 D C -0.360 175.945 176.300 0.008 0.000 1.167 126 D CA 1.455 55.393 54.000 -0.103 0.000 0.854 126 D CB -1.485 39.320 40.800 0.008 0.000 1.107 126 D HN 0.703 nan 8.370 nan 0.000 0.421 127 F N -1.740 118.257 119.950 0.079 0.000 3.084 127 F HA -0.291 4.232 4.527 -0.008 0.000 0.286 127 F C 1.682 177.463 175.800 -0.033 0.000 0.855 127 F CA 1.182 59.181 58.000 -0.002 0.000 1.091 127 F CB -2.206 36.725 39.000 -0.115 0.000 1.177 127 F HN 0.252 nan 8.300 nan 0.000 0.542 128 E N 0.122 120.402 120.200 0.133 0.000 2.051 128 E HA -0.164 4.181 4.350 -0.008 0.000 0.192 128 E C 0.802 177.450 176.600 0.080 0.000 0.991 128 E CA 1.602 58.057 56.400 0.092 0.000 0.799 128 E CB 0.165 29.911 29.700 0.077 0.000 0.748 128 E HN 0.644 nan 8.360 nan 0.000 0.449 129 Q N -0.070 119.808 119.800 0.130 0.000 2.365 129 Q HA 0.329 4.665 4.340 -0.008 0.000 0.269 129 Q C -1.131 174.928 176.000 0.097 0.000 1.061 129 Q CA -0.575 55.313 55.803 0.141 0.000 0.816 129 Q CB 2.311 31.212 28.738 0.272 0.000 1.325 129 Q HN 0.119 nan 8.270 nan 0.000 0.446 130 T N -2.133 112.299 114.554 -0.203 0.000 2.906 130 T HA 0.699 5.044 4.350 -0.008 0.000 0.295 130 T C 0.241 174.350 174.700 -0.985 0.000 1.061 130 T CA -0.798 60.953 62.100 -0.582 0.000 1.000 130 T CB 1.573 69.933 68.868 -0.845 0.000 1.103 130 T HN 0.623 nan 8.240 nan 0.000 0.486 131 G N 1.432 109.299 108.800 -1.556 0.000 2.634 131 G HA2 0.468 4.423 3.960 -0.008 0.000 0.255 131 G HA3 0.468 4.423 3.960 -0.008 0.000 0.255 131 G C -1.157 173.555 174.900 -0.314 0.000 1.205 131 G CA -1.514 42.797 45.100 -1.315 0.000 0.884 131 G HN 0.595 nan 8.290 nan 0.000 0.549 132 P HA -0.105 nan 4.420 nan 0.000 0.222 132 P C 0.399 177.681 177.300 -0.031 0.000 1.147 132 P CA 1.238 64.349 63.100 0.019 0.000 0.790 132 P CB 0.127 31.896 31.700 0.115 0.000 0.780 133 Y N -2.164 118.191 120.300 0.091 0.000 2.458 133 Y HA 0.241 4.787 4.550 -0.007 0.000 0.256 133 Y C 1.046 177.005 175.900 0.098 0.000 1.159 133 Y CA -0.843 57.303 58.100 0.075 0.000 1.261 133 Y CB -0.517 38.002 38.460 0.098 0.000 1.119 133 Y HN -0.189 nan 8.280 nan 0.000 0.524 134 F N 1.756 121.755 119.950 0.082 0.000 2.578 134 F HA 0.110 4.632 4.527 -0.008 0.000 0.376 134 F C 0.905 176.728 175.800 0.038 0.000 1.085 134 F CA 0.437 58.490 58.000 0.089 0.000 1.260 134 F CB 0.689 39.712 39.000 0.038 0.000 1.095 134 F HN -0.075 nan 8.300 nan 0.000 0.573 135 K N 4.480 124.639 120.400 -0.402 0.000 2.493 135 K HA 0.164 4.479 4.320 -0.008 0.000 0.201 135 K C -0.495 175.859 176.600 -0.411 0.000 1.355 135 K CA -0.129 56.006 56.287 -0.254 0.000 0.953 135 K CB 0.808 33.207 32.500 -0.168 0.000 1.316 135 K HN 0.637 nan 8.250 nan 0.000 0.522 136 R N 0.184 120.233 120.500 -0.752 0.000 2.698 136 R HA 0.360 4.696 4.340 -0.008 0.000 0.275 136 R C -0.242 175.762 176.300 -0.493 0.000 1.001 136 R CA -0.682 55.158 56.100 -0.434 0.000 0.896 136 R CB 1.412 31.610 30.300 -0.170 0.000 1.218 136 R HN -0.141 nan 8.270 nan 0.000 0.462 137 E N 0.832 120.832 120.200 -0.332 0.000 2.060 137 E HA 0.011 4.357 4.350 -0.008 0.000 0.189 137 E C 0.065 176.599 176.600 -0.110 0.000 0.974 137 E CA 0.762 56.886 56.400 -0.460 0.000 0.808 137 E CB 0.349 29.582 29.700 -0.779 0.000 0.768 137 E HN 0.264 nan 8.360 nan 0.000 0.453 138 V N 2.494 122.413 119.914 0.009 0.000 2.406 138 V HA 0.066 4.182 4.120 -0.008 0.000 0.272 138 V C -0.517 175.764 176.094 0.312 0.000 1.043 138 V CA -0.395 62.001 62.300 0.160 0.000 0.915 138 V CB 0.080 32.004 31.823 0.168 0.000 0.988 138 V HN 0.081 nan 8.190 nan 0.000 0.466 139 Y N 3.382 123.706 120.300 0.040 0.000 2.301 139 Y HA 0.370 4.916 4.550 -0.008 0.000 0.325 139 Y C 0.454 176.181 175.900 -0.289 0.000 1.203 139 Y CA -1.034 57.005 58.100 -0.102 0.000 1.255 139 Y CB 0.747 39.206 38.460 -0.002 0.000 1.232 139 Y HN 0.629 nan 8.280 nan 0.000 0.501 140 H N 4.016 122.785 119.070 -0.503 0.000 2.587 140 H HA 0.329 4.881 4.556 -0.008 0.000 0.325 140 H C -1.740 173.195 175.328 -0.655 0.000 1.012 140 H CA -0.747 54.882 56.048 -0.698 0.000 1.213 140 H CB 0.574 30.015 29.762 -0.535 0.000 1.431 140 H HN 0.550 nan 8.280 nan 0.000 0.492 141 Y N 6.253 126.429 120.300 -0.207 0.000 2.464 141 Y HA 0.241 4.786 4.550 -0.007 0.000 0.326 141 Y C -2.007 173.763 175.900 -0.216 0.000 0.969 141 Y CA -2.924 55.070 58.100 -0.177 0.000 1.270 141 Y CB 1.369 39.844 38.460 0.026 0.000 1.103 141 Y HN 0.660 nan 8.280 nan 0.000 0.491 142 P HA -0.091 nan 4.420 nan 0.000 0.226 142 P C -0.222 177.115 177.300 0.061 0.000 1.153 142 P CA 0.902 63.943 63.100 -0.098 0.000 0.777 142 P CB 0.289 31.925 31.700 -0.108 0.000 0.794 143 N N -1.133 117.627 118.700 0.099 0.000 2.725 143 N HA -0.200 4.536 4.740 -0.008 0.000 0.249 143 N C -0.542 175.003 175.510 0.058 0.000 1.103 143 N CA 0.738 53.852 53.050 0.106 0.000 0.707 143 N CB -1.986 36.593 38.487 0.153 0.000 1.043 143 N HN 0.476 nan 8.380 nan 0.000 0.553 144 Q N 0.761 120.584 119.800 0.038 0.000 3.027 144 Q HA 0.127 4.462 4.340 -0.008 0.000 0.260 144 Q C 0.631 176.597 176.000 -0.057 0.000 1.379 144 Q CA 0.118 55.921 55.803 -0.001 0.000 1.038 144 Q CB 0.285 29.026 28.738 0.006 0.000 1.578 144 Q HN 0.503 nan 8.270 nan 0.000 0.571 145 Q N -0.539 119.228 119.800 -0.054 0.000 2.738 145 Q HA 0.449 4.784 4.340 -0.008 0.000 0.301 145 Q C -1.034 174.914 176.000 -0.087 0.000 0.901 145 Q CA -1.188 54.553 55.803 -0.103 0.000 0.756 145 Q CB 1.186 29.861 28.738 -0.105 0.000 1.463 145 Q HN 0.183 nan 8.270 nan 0.000 0.432 146 R N 0.158 120.579 120.500 -0.131 0.000 2.643 146 R HA 0.315 4.650 4.340 -0.008 0.000 0.270 146 R C 0.560 176.827 176.300 -0.055 0.000 1.061 146 R CA 0.437 56.478 56.100 -0.099 0.000 1.107 146 R CB 0.165 30.380 30.300 -0.142 0.000 0.999 146 R HN 0.742 nan 8.270 nan 0.000 0.460 147 G N 0.423 109.204 108.800 -0.031 0.000 2.305 147 G HA2 0.355 4.311 3.960 -0.008 0.000 0.243 147 G HA3 0.355 4.311 3.960 -0.008 0.000 0.243 147 G C -0.565 174.313 174.900 -0.037 0.000 1.288 147 G CA 0.261 45.344 45.100 -0.028 0.000 0.901 147 G HN 0.688 nan 8.290 nan 0.000 0.516 148 A N 1.745 124.537 122.820 -0.046 0.000 2.544 148 A HA 0.538 4.854 4.320 -0.008 0.000 0.291 148 A C -1.215 176.358 177.584 -0.018 0.000 1.055 148 A CA -0.706 51.313 52.037 -0.029 0.000 0.651 148 A CB 0.899 19.890 19.000 -0.015 0.000 1.296 148 A HN 1.347 nan 8.150 nan 0.000 0.431 149 I N 1.330 121.902 120.570 0.003 0.000 2.312 149 I HA 0.559 4.725 4.170 -0.008 0.000 0.291 149 I C -0.595 175.588 176.117 0.110 0.000 1.031 149 I CA -0.269 61.056 61.300 0.040 0.000 1.293 149 I CB -0.148 37.864 38.000 0.021 0.000 1.403 149 I HN 0.514 nan 8.210 nan 0.000 0.484 150 L N 7.241 128.574 121.223 0.182 0.000 2.335 150 L HA 0.669 5.005 4.340 -0.008 0.000 0.268 150 L C -0.950 176.143 176.870 0.371 0.000 1.016 150 L CA -0.868 54.117 54.840 0.242 0.000 0.805 150 L CB 1.660 43.801 42.059 0.137 0.000 1.311 150 L HN 0.683 nan 8.230 nan 0.000 0.456 151 W N 0.811 122.132 121.300 0.035 0.000 3.213 151 W HA 0.484 5.140 4.660 -0.007 0.000 0.318 151 W C -2.171 174.379 176.519 0.051 0.000 1.248 151 W CA -1.426 55.938 57.345 0.033 0.000 1.187 151 W CB 0.340 29.776 29.460 -0.040 0.000 1.403 151 W HN 0.469 nan 8.180 nan 0.000 0.556 152 Y N 0.852 121.135 120.300 -0.028 0.000 2.429 152 Y HA 0.788 5.334 4.550 -0.007 0.000 0.342 152 Y C -0.604 175.193 175.900 -0.172 0.000 1.004 152 Y CA -1.112 56.783 58.100 -0.341 0.000 1.075 152 Y CB 1.503 39.733 38.460 -0.384 0.000 1.214 152 Y HN 0.691 nan 8.280 nan 0.000 0.455 153 H N -1.160 117.819 119.070 -0.152 0.000 3.003 153 H HA 0.409 4.961 4.556 -0.007 0.000 0.327 153 H C -1.962 173.432 175.328 0.111 0.000 1.353 153 H CA -1.294 54.769 56.048 0.024 0.000 1.142 153 H CB 1.067 30.727 29.762 -0.171 0.000 1.864 153 H HN 0.721 nan 8.280 nan 0.000 0.529 154 D N -0.678 119.933 120.400 0.351 0.000 2.399 154 D HA 0.079 4.715 4.640 -0.008 0.000 0.241 154 D C 0.047 176.490 176.300 0.239 0.000 1.133 154 D CA 0.302 54.440 54.000 0.229 0.000 0.890 154 D CB 0.475 41.372 40.800 0.160 0.000 1.201 154 D HN 0.686 nan 8.370 nan 0.000 0.432 155 H N 1.669 120.781 119.070 0.069 0.000 2.865 155 H HA 0.330 4.882 4.556 -0.007 0.000 0.247 155 H C -0.879 174.406 175.328 -0.073 0.000 1.181 155 H CA -0.294 55.763 56.048 0.015 0.000 0.975 155 H CB 0.180 29.954 29.762 0.021 0.000 1.899 155 H HN 0.430 nan 8.280 nan 0.000 0.651 156 A N 1.455 124.307 122.820 0.053 0.000 2.511 156 A HA 0.174 4.489 4.320 -0.008 0.000 0.242 156 A C 0.729 178.228 177.584 -0.141 0.000 1.069 156 A CA -0.339 51.694 52.037 -0.008 0.000 0.763 156 A CB -0.119 18.839 19.000 -0.069 0.000 1.001 156 A HN 0.477 nan 8.150 nan 0.000 0.498 157 M N 3.495 122.994 119.600 -0.169 0.000 2.336 157 M HA 0.266 4.742 4.480 -0.008 0.000 0.371 157 M C 1.078 177.107 176.300 -0.452 0.000 1.542 157 M CA 1.844 56.919 55.300 -0.374 0.000 0.959 157 M CB -0.827 31.576 32.600 -0.327 0.000 2.033 157 M HN 2.189 nan 8.290 nan 0.000 0.472 158 A N 3.883 126.440 122.820 -0.440 0.000 2.945 158 A HA -0.217 4.098 4.320 -0.008 0.000 0.263 158 A C 0.638 178.037 177.584 -0.308 0.000 1.293 158 A CA 1.729 53.553 52.037 -0.355 0.000 0.944 158 A CB -2.301 16.475 19.000 -0.374 0.000 1.093 158 A HN 0.844 nan 8.150 nan 0.000 0.786 159 L N -2.029 119.020 121.223 -0.290 0.000 3.217 159 L HA 0.109 4.444 4.340 -0.008 0.000 0.288 159 L C 1.975 178.711 176.870 -0.223 0.000 1.202 159 L CA 0.665 55.349 54.840 -0.261 0.000 1.027 159 L CB 0.255 42.190 42.059 -0.208 0.000 1.427 159 L HN 0.325 nan 8.230 nan 0.000 0.600 160 T N 0.691 115.110 114.554 -0.225 0.000 2.720 160 T HA -0.204 4.142 4.350 -0.008 0.000 0.268 160 T C 1.990 176.574 174.700 -0.193 0.000 1.037 160 T CA 1.878 63.859 62.100 -0.198 0.000 1.144 160 T CB -0.180 68.513 68.868 -0.292 0.000 0.864 160 T HN 0.442 nan 8.240 nan 0.000 0.444 161 R N 1.281 121.640 120.500 -0.234 0.000 2.120 161 R HA -0.015 4.320 4.340 -0.008 0.000 0.234 161 R C 2.153 178.203 176.300 -0.417 0.000 1.123 161 R CA 1.348 57.296 56.100 -0.253 0.000 0.975 161 R CB -0.743 29.427 30.300 -0.218 0.000 0.866 161 R HN 0.361 nan 8.270 nan 0.000 0.446 162 L N 0.676 121.605 121.223 -0.490 0.000 2.102 162 L HA 0.000 4.335 4.340 -0.008 0.000 0.202 162 L C 1.872 178.541 176.870 -0.335 0.000 1.076 162 L CA 0.776 55.226 54.840 -0.650 0.000 0.761 162 L CB -0.532 41.037 42.059 -0.816 0.000 0.921 162 L HN 0.169 nan 8.230 nan 0.000 0.444 163 N N 0.011 118.638 118.700 -0.121 0.000 2.188 163 N HA -0.122 4.614 4.740 -0.008 0.000 0.184 163 N C 1.873 177.399 175.510 0.027 0.000 1.018 163 N CA 1.029 54.109 53.050 0.050 0.000 0.858 163 N CB -0.392 38.164 38.487 0.115 0.000 0.989 163 N HN 0.068 nan 8.380 nan 0.000 0.426 164 V N 0.400 120.316 119.914 0.002 0.000 2.307 164 V HA -0.214 3.901 4.120 -0.008 0.000 0.245 164 V C 1.970 178.075 176.094 0.019 0.000 1.045 164 V CA 1.223 63.558 62.300 0.060 0.000 1.024 164 V CB -0.704 31.159 31.823 0.067 0.000 0.651 164 V HN 0.231 nan 8.190 nan 0.000 0.449 165 Y N 1.452 121.633 120.300 -0.198 0.000 2.207 165 Y HA -0.264 4.281 4.550 -0.008 0.000 0.287 165 Y C 2.369 178.096 175.900 -0.289 0.000 1.156 165 Y CA 1.405 59.346 58.100 -0.265 0.000 1.182 165 Y CB -0.438 37.733 38.460 -0.481 0.000 0.979 165 Y HN 0.179 nan 8.280 nan 0.000 0.521 166 A N -0.773 121.909 122.820 -0.231 0.000 2.070 166 A HA 0.117 4.433 4.320 -0.008 0.000 0.220 166 A C 1.980 179.419 177.584 -0.243 0.000 1.159 166 A CA 1.619 53.512 52.037 -0.239 0.000 0.656 166 A CB -1.114 17.677 19.000 -0.349 0.000 0.800 166 A HN 0.920 nan 8.150 nan 0.000 0.453 167 G N -2.347 106.310 108.800 -0.239 0.000 2.321 167 G HA2 -0.078 3.878 3.960 -0.008 0.000 0.174 167 G HA3 -0.078 3.878 3.960 -0.008 0.000 0.174 167 G C 0.083 175.042 174.900 0.097 0.000 1.008 167 G CA -0.120 44.798 45.100 -0.303 0.000 0.739 167 G HN 0.318 nan 8.290 nan 0.000 0.502 168 L N 2.209 123.467 121.223 0.057 0.000 2.391 168 L HA 0.500 4.836 4.340 -0.008 0.000 0.249 168 L C 0.587 177.679 176.870 0.369 0.000 1.308 168 L CA -0.438 54.380 54.840 -0.036 0.000 1.209 168 L CB 0.170 42.115 42.059 -0.191 0.000 1.401 168 L HN 0.286 nan 8.230 nan 0.000 0.416 169 V N -1.567 118.618 119.914 0.452 0.000 3.049 169 V HA 1.074 5.190 4.120 -0.008 0.000 0.309 169 V C -0.173 175.997 176.094 0.127 0.000 1.148 169 V CA -0.440 62.097 62.300 0.395 0.000 0.990 169 V CB 1.856 33.947 31.823 0.446 0.000 1.039 169 V HN 0.376 nan 8.190 nan 0.000 0.430 170 G N 0.670 109.269 108.800 -0.336 0.000 2.646 170 G HA2 0.866 4.821 3.960 -0.008 0.000 0.291 170 G HA3 0.866 4.821 3.960 -0.008 0.000 0.291 170 G C -0.992 173.676 174.900 -0.387 0.000 1.445 170 G CA -0.273 44.473 45.100 -0.590 0.000 0.814 170 G HN 1.663 nan 8.290 nan 0.000 0.495 171 A N -0.395 122.412 122.820 -0.021 0.000 2.303 171 A HA 0.795 5.111 4.320 -0.008 0.000 0.317 171 A C -1.462 176.338 177.584 0.359 0.000 1.149 171 A CA -0.572 51.567 52.037 0.170 0.000 0.822 171 A CB 1.207 20.269 19.000 0.103 0.000 1.131 171 A HN 1.507 nan 8.150 nan 0.000 0.493 172 Y N 1.715 122.125 120.300 0.184 0.000 2.315 172 Y HA 0.570 5.115 4.550 -0.008 0.000 0.324 172 Y C -1.174 174.743 175.900 0.027 0.000 1.062 172 Y CA -0.732 57.445 58.100 0.127 0.000 1.159 172 Y CB 1.210 39.756 38.460 0.143 0.000 1.145 172 Y HN 0.561 nan 8.280 nan 0.000 0.442 173 I N 7.546 128.043 120.570 -0.121 0.000 2.378 173 I HA 0.409 4.575 4.170 -0.008 0.000 0.291 173 I C -0.562 175.359 176.117 -0.326 0.000 0.992 173 I CA -0.709 60.474 61.300 -0.194 0.000 1.154 173 I CB 1.555 39.389 38.000 -0.276 0.000 1.315 173 I HN 0.505 nan 8.210 nan 0.000 0.448 174 I N 5.627 126.074 120.570 -0.205 0.000 2.315 174 I HA 0.233 4.398 4.170 -0.008 0.000 0.291 174 I C -0.147 175.824 176.117 -0.243 0.000 1.006 174 I CA -0.479 60.735 61.300 -0.144 0.000 1.265 174 I CB 0.408 38.417 38.000 0.015 0.000 1.387 174 I HN 0.462 nan 8.210 nan 0.000 0.475 175 H N 4.686 123.754 119.070 -0.002 0.000 2.519 175 H HA 0.204 4.755 4.556 -0.008 0.000 0.316 175 H C -0.826 174.505 175.328 0.006 0.000 1.065 175 H CA -0.552 55.495 56.048 -0.000 0.000 1.264 175 H CB 1.670 31.428 29.762 -0.006 0.000 1.413 175 H HN 0.467 nan 8.280 nan 0.000 0.465 176 D N 5.297 125.758 120.400 0.103 0.000 2.317 176 D HA 0.111 4.746 4.640 -0.008 0.000 0.234 176 D C -1.471 174.867 176.300 0.063 0.000 1.112 176 D CA -2.352 51.686 54.000 0.064 0.000 0.840 176 D CB 1.686 42.505 40.800 0.032 0.000 1.078 176 D HN 0.227 nan 8.370 nan 0.000 0.486 177 P HA -0.148 nan 4.420 nan 0.000 0.221 177 P C 0.772 178.088 177.300 0.026 0.000 1.145 177 P CA 0.891 64.011 63.100 0.034 0.000 0.795 177 P CB 0.404 32.120 31.700 0.027 0.000 0.775 178 K N -0.021 120.395 120.400 0.025 0.000 2.362 178 K HA -0.091 4.225 4.320 -0.008 0.000 0.200 178 K C 1.749 178.362 176.600 0.022 0.000 1.046 178 K CA 0.896 57.196 56.287 0.020 0.000 0.952 178 K CB -0.098 32.413 32.500 0.018 0.000 0.753 178 K HN 0.327 nan 8.250 nan 0.000 0.466 179 E N 0.137 120.353 120.200 0.027 0.000 2.474 179 E HA -0.061 4.285 4.350 -0.008 0.000 0.194 179 E C 1.432 178.048 176.600 0.025 0.000 1.041 179 E CA 0.102 56.518 56.400 0.027 0.000 0.874 179 E CB 0.341 30.059 29.700 0.031 0.000 0.914 179 E HN 0.015 nan 8.360 nan 0.000 0.498 180 K N 2.081 122.495 120.400 0.023 0.000 2.152 180 K HA -0.170 4.145 4.320 -0.008 0.000 0.206 180 K C 1.971 178.576 176.600 0.009 0.000 1.048 180 K CA 1.239 57.534 56.287 0.014 0.000 0.933 180 K CB -0.055 32.449 32.500 0.006 0.000 0.721 180 K HN 0.093 nan 8.250 nan 0.000 0.447 181 R N 0.327 120.833 120.500 0.010 0.000 2.241 181 R HA -0.082 4.254 4.340 -0.008 0.000 0.224 181 R C 1.724 178.030 176.300 0.010 0.000 1.101 181 R CA 1.275 57.380 56.100 0.008 0.000 0.995 181 R CB -0.635 29.671 30.300 0.010 0.000 0.870 181 R HN 0.188 nan 8.270 nan 0.000 0.463 182 L N 0.919 122.149 121.223 0.013 0.000 2.376 182 L HA 0.025 4.360 4.340 -0.008 0.000 0.219 182 L C 0.534 177.406 176.870 0.003 0.000 1.133 182 L CA 0.793 55.641 54.840 0.013 0.000 0.816 182 L CB -0.373 41.694 42.059 0.014 0.000 0.933 182 L HN 0.200 nan 8.230 nan 0.000 0.449 183 K N 0.226 120.625 120.400 -0.001 0.000 3.117 183 K HA -0.181 4.135 4.320 -0.008 0.000 0.269 183 K C -0.194 176.396 176.600 -0.017 0.000 1.098 183 K CA 0.215 56.496 56.287 -0.010 0.000 0.785 183 K CB -2.075 30.416 32.500 -0.014 0.000 1.242 183 K HN 0.273 nan 8.250 nan 0.000 0.491 184 L N 0.792 122.009 121.223 -0.009 0.000 2.467 184 L HA 0.122 4.457 4.340 -0.008 0.000 0.270 184 L C -1.602 175.257 176.870 -0.019 0.000 1.205 184 L CA -1.767 53.065 54.840 -0.014 0.000 0.828 184 L CB -0.141 41.916 42.059 -0.003 0.000 1.101 184 L HN -0.132 nan 8.230 nan 0.000 0.479 185 P HA 0.006 nan 4.420 nan 0.000 0.264 185 P C -0.822 176.475 177.300 -0.004 0.000 1.183 185 P CA 0.156 63.232 63.100 -0.041 0.000 0.763 185 P CB 0.678 32.330 31.700 -0.079 0.000 0.807 186 S N 1.211 116.927 115.700 0.027 0.000 2.697 186 S HA 0.612 5.078 4.470 -0.008 0.000 0.289 186 S C -0.338 174.264 174.600 0.003 0.000 1.149 186 S CA -0.637 57.573 58.200 0.017 0.000 0.850 186 S CB 1.553 64.752 63.200 -0.001 0.000 1.151 186 S HN 0.479 nan 8.310 nan 0.000 0.491 187 D N 0.706 121.081 120.400 -0.041 0.000 3.996 187 D HA -0.199 4.436 4.640 -0.008 0.000 0.140 187 D C 0.959 177.153 176.300 -0.177 0.000 0.829 187 D CA 1.520 55.466 54.000 -0.091 0.000 1.111 187 D CB -1.170 39.581 40.800 -0.082 0.000 0.516 187 D HN 0.723 nan 8.370 nan 0.000 0.517 188 E N 0.004 119.985 120.200 -0.365 0.000 2.265 188 E HA -0.135 4.210 4.350 -0.008 0.000 0.196 188 E C 1.601 177.779 176.600 -0.703 0.000 0.996 188 E CA 1.081 57.136 56.400 -0.575 0.000 0.832 188 E CB -0.239 28.982 29.700 -0.797 0.000 0.756 188 E HN 0.555 nan 8.360 nan 0.000 0.491 189 Y N 0.012 120.195 120.300 -0.194 0.000 2.571 189 Y HA 0.212 4.758 4.550 -0.008 0.000 0.275 189 Y C 0.228 175.977 175.900 -0.252 0.000 1.179 189 Y CA -0.593 57.254 58.100 -0.423 0.000 1.242 189 Y CB 0.432 38.523 38.460 -0.615 0.000 1.126 189 Y HN -0.211 nan 8.280 nan 0.000 0.524 190 D N 0.846 121.207 120.400 -0.065 0.000 2.440 190 D HA 0.412 5.047 4.640 -0.008 0.000 0.252 190 D C -1.404 174.911 176.300 0.025 0.000 1.180 190 D CA -0.259 53.728 54.000 -0.022 0.000 0.894 190 D CB 1.189 42.001 40.800 0.021 0.000 1.111 190 D HN -0.137 nan 8.370 nan 0.000 0.544 191 V N 5.612 125.560 119.914 0.058 0.000 2.483 191 V HA 0.466 4.581 4.120 -0.008 0.000 0.297 191 V C -2.222 174.025 176.094 0.256 0.000 1.027 191 V CA -1.767 60.644 62.300 0.186 0.000 0.855 191 V CB 2.005 34.033 31.823 0.343 0.000 0.995 191 V HN 0.430 nan 8.190 nan 0.000 0.424 192 P HA 0.405 nan 4.420 nan 0.000 0.279 192 P C -0.965 176.403 177.300 0.114 0.000 1.239 192 P CA -0.176 62.999 63.100 0.124 0.000 0.789 192 P CB 0.646 32.384 31.700 0.063 0.000 0.933 193 L N 3.736 125.001 121.223 0.070 0.000 2.353 193 L HA 0.362 4.697 4.340 -0.008 0.000 0.270 193 L C -0.561 176.242 176.870 -0.110 0.000 1.003 193 L CA -0.648 54.182 54.840 -0.016 0.000 0.862 193 L CB 0.786 42.833 42.059 -0.020 0.000 1.221 193 L HN 0.164 nan 8.230 nan 0.000 0.430 194 L N 4.841 125.977 121.223 -0.146 0.000 2.261 194 L HA 0.409 4.745 4.340 -0.008 0.000 0.289 194 L C -0.013 176.724 176.870 -0.223 0.000 1.059 194 L CA 0.211 54.928 54.840 -0.206 0.000 0.816 194 L CB 0.785 42.731 42.059 -0.188 0.000 1.191 194 L HN 0.426 nan 8.230 nan 0.000 0.431 195 I N 3.179 123.595 120.570 -0.258 0.000 2.315 195 I HA 0.394 4.559 4.170 -0.008 0.000 0.291 195 I C 0.079 176.113 176.117 -0.138 0.000 1.006 195 I CA -0.253 60.883 61.300 -0.273 0.000 1.265 195 I CB 1.156 38.846 38.000 -0.516 0.000 1.387 195 I HN 0.583 nan 8.210 nan 0.000 0.475 196 T N 1.170 115.696 114.554 -0.047 0.000 2.937 196 T HA 0.359 4.704 4.350 -0.008 0.000 0.297 196 T C -0.776 173.997 174.700 0.122 0.000 0.991 196 T CA -1.065 61.087 62.100 0.087 0.000 0.990 196 T CB 1.491 70.440 68.868 0.136 0.000 0.991 196 T HN 0.546 nan 8.240 nan 0.000 0.440 197 D N 2.906 123.442 120.400 0.227 0.000 2.255 197 D HA 0.475 5.110 4.640 -0.008 0.000 0.249 197 D C -0.143 176.336 176.300 0.298 0.000 1.078 197 D CA -0.690 53.435 54.000 0.209 0.000 0.896 197 D CB 0.992 41.913 40.800 0.202 0.000 1.194 197 D HN 0.407 nan 8.370 nan 0.000 0.429 198 R N 0.959 121.591 120.500 0.220 0.000 2.740 198 R HA 0.524 4.859 4.340 -0.008 0.000 0.273 198 R C -0.839 175.654 176.300 0.322 0.000 0.998 198 R CA -0.746 55.539 56.100 0.309 0.000 0.900 198 R CB 1.964 32.285 30.300 0.035 0.000 1.223 198 R HN 0.502 nan 8.270 nan 0.000 0.466 199 T N 2.547 117.423 114.554 0.537 0.000 2.779 199 T HA 0.618 4.963 4.350 -0.008 0.000 0.280 199 T C 0.195 175.081 174.700 0.310 0.000 0.987 199 T CA -0.430 61.891 62.100 0.367 0.000 0.966 199 T CB 0.887 70.037 68.868 0.471 0.000 0.933 199 T HN 0.309 nan 8.240 nan 0.000 0.442 200 I N 3.517 124.176 120.570 0.148 0.000 2.436 200 I HA 0.347 4.513 4.170 -0.008 0.000 0.289 200 I C 0.190 176.349 176.117 0.070 0.000 1.010 200 I CA -1.101 60.265 61.300 0.110 0.000 1.098 200 I CB 1.592 39.615 38.000 0.039 0.000 1.266 200 I HN 0.466 nan 8.210 nan 0.000 0.434 201 N N 4.565 123.321 118.700 0.094 0.000 2.399 201 N HA 0.067 4.802 4.740 -0.008 0.000 0.250 201 N C 0.904 176.429 175.510 0.026 0.000 1.272 201 N CA -0.092 52.988 53.050 0.050 0.000 0.928 201 N CB 0.877 39.416 38.487 0.087 0.000 1.158 201 N HN 0.600 nan 8.380 nan 0.000 0.463 202 E N 0.139 120.345 120.200 0.009 0.000 2.118 202 E HA -0.213 4.133 4.350 -0.008 0.000 0.195 202 E C 0.422 177.032 176.600 0.016 0.000 0.992 202 E CA 1.248 57.651 56.400 0.006 0.000 0.804 202 E CB -0.041 29.658 29.700 -0.001 0.000 0.741 202 E HN 0.583 nan 8.360 nan 0.000 0.458 203 D N -0.914 119.500 120.400 0.023 0.000 2.349 203 D HA -0.004 4.631 4.640 -0.008 0.000 0.224 203 D C 1.267 177.583 176.300 0.027 0.000 1.029 203 D CA 0.821 54.835 54.000 0.024 0.000 0.879 203 D CB 0.201 41.016 40.800 0.025 0.000 0.906 203 D HN 0.245 nan 8.370 nan 0.000 0.528 204 G N 0.162 108.982 108.800 0.033 0.000 2.195 204 G HA2 -0.297 3.659 3.960 -0.008 0.000 0.246 204 G HA3 -0.297 3.659 3.960 -0.008 0.000 0.246 204 G C 0.417 175.341 174.900 0.039 0.000 0.984 204 G CA 0.386 45.507 45.100 0.034 0.000 0.633 204 G HN 0.851 nan 8.290 nan 0.000 0.525 205 S N 0.633 116.363 115.700 0.050 0.000 2.576 205 S HA 0.652 5.117 4.470 -0.008 0.000 0.276 205 S C 0.612 175.286 174.600 0.123 0.000 1.339 205 S CA -0.697 57.543 58.200 0.068 0.000 1.039 205 S CB 1.423 64.670 63.200 0.078 0.000 0.902 205 S HN 0.665 nan 8.310 nan 0.000 0.516 206 L N 2.526 123.836 121.223 0.146 0.000 2.453 206 L HA 0.287 4.622 4.340 -0.008 0.000 0.272 206 L C -0.014 177.033 176.870 0.294 0.000 1.182 206 L CA -0.303 54.664 54.840 0.212 0.000 0.858 206 L CB 0.067 42.244 42.059 0.196 0.000 1.120 206 L HN 0.744 nan 8.230 nan 0.000 0.474 207 F N 4.080 124.151 119.950 0.202 0.000 2.415 207 F HA 0.405 4.928 4.527 -0.007 0.000 0.348 207 F C -0.814 175.074 175.800 0.147 0.000 1.119 207 F CA -0.518 57.572 58.000 0.151 0.000 1.069 207 F CB 0.838 39.906 39.000 0.114 0.000 1.124 207 F HN 0.239 nan 8.300 nan 0.000 0.472 208 Y N 8.023 127.770 120.300 -0.921 0.000 2.406 208 Y HA 0.506 5.052 4.550 -0.007 0.000 0.340 208 Y C -2.440 172.713 175.900 -1.245 0.000 0.975 208 Y CA -2.647 54.785 58.100 -1.114 0.000 1.056 208 Y CB 1.672 39.494 38.460 -1.064 0.000 1.210 208 Y HN 0.474 nan 8.280 nan 0.000 0.448 209 P HA 0.023 nan 4.420 nan 0.000 0.268 209 P C 0.014 177.034 177.300 -0.466 0.000 1.204 209 P CA 0.271 62.922 63.100 -0.748 0.000 0.768 209 P CB 1.348 32.808 31.700 -0.401 0.000 0.842 210 S N 1.521 117.051 115.700 -0.284 0.000 2.548 210 S HA 0.445 4.911 4.470 -0.008 0.000 0.215 210 S C 0.630 175.145 174.600 -0.141 0.000 0.976 210 S CA 0.196 58.284 58.200 -0.187 0.000 0.908 210 S CB -0.076 63.041 63.200 -0.139 0.000 0.781 210 S HN 0.775 nan 8.310 nan 0.000 0.519 211 A N 0.828 123.575 122.820 -0.122 0.000 2.586 211 A HA 0.715 5.030 4.320 -0.008 0.000 0.291 211 A C -3.281 174.264 177.584 -0.065 0.000 1.062 211 A CA -1.463 50.521 52.037 -0.089 0.000 0.666 211 A CB -0.102 18.858 19.000 -0.065 0.000 1.281 211 A HN 0.165 nan 8.150 nan 0.000 0.421 212 P HA 0.203 nan 4.420 nan 0.000 0.270 212 P C -0.562 176.730 177.300 -0.013 0.000 1.223 212 P CA -0.095 62.990 63.100 -0.026 0.000 0.785 212 P CB 0.379 32.072 31.700 -0.013 0.000 0.923 213 E N 2.293 122.488 120.200 -0.007 0.000 2.415 213 E HA -0.087 4.259 4.350 -0.008 0.000 0.263 213 E C -0.326 176.271 176.600 -0.005 0.000 0.995 213 E CA -0.022 56.376 56.400 -0.004 0.000 0.915 213 E CB -0.444 29.250 29.700 -0.010 0.000 0.951 213 E HN 0.351 nan 8.360 nan 0.000 0.449 214 N N 2.683 121.380 118.700 -0.004 0.000 2.629 214 N HA -0.111 4.624 4.740 -0.008 0.000 0.278 214 N C -2.115 173.393 175.510 -0.002 0.000 1.102 214 N CA 0.722 53.770 53.050 -0.003 0.000 0.759 214 N CB -0.916 37.568 38.487 -0.004 0.000 0.911 214 N HN 0.549 nan 8.380 nan 0.000 0.553 215 P HA 0.148 nan 4.420 nan 0.000 0.274 215 P C -0.100 177.202 177.300 0.003 0.000 1.231 215 P CA -0.213 62.885 63.100 -0.004 0.000 0.790 215 P CB 0.674 32.365 31.700 -0.016 0.000 0.951 216 S N 2.933 118.640 115.700 0.012 0.000 2.560 216 S HA 0.091 4.556 4.470 -0.008 0.000 0.284 216 S C -1.457 173.155 174.600 0.020 0.000 1.327 216 S CA -0.600 57.612 58.200 0.020 0.000 1.055 216 S CB -0.228 62.992 63.200 0.034 0.000 0.868 216 S HN 0.410 nan 8.310 nan 0.000 0.506 217 P HA -0.062 nan 4.420 nan 0.000 0.228 217 P C 1.320 178.645 177.300 0.041 0.000 1.151 217 P CA 0.670 63.783 63.100 0.022 0.000 0.770 217 P CB -0.086 31.626 31.700 0.020 0.000 0.786 218 S N -1.688 114.050 115.700 0.062 0.000 2.428 218 S HA -0.026 4.440 4.470 -0.008 0.000 0.230 218 S C 0.806 175.503 174.600 0.162 0.000 1.014 218 S CA 0.321 58.591 58.200 0.117 0.000 0.957 218 S CB -1.085 62.186 63.200 0.118 0.000 0.784 218 S HN -0.035 nan 8.310 nan 0.000 0.499 219 L N 3.726 124.988 121.223 0.064 0.000 2.426 219 L HA 0.384 4.719 4.340 -0.008 0.000 0.271 219 L C -1.878 174.899 176.870 -0.156 0.000 1.169 219 L CA -1.739 53.071 54.840 -0.050 0.000 0.836 219 L CB 0.023 42.055 42.059 -0.045 0.000 1.112 219 L HN 0.126 nan 8.230 nan 0.000 0.465 220 P HA 0.120 nan 4.420 nan 0.000 0.275 220 P C -1.218 175.968 177.300 -0.189 0.000 1.266 220 P CA -0.484 62.434 63.100 -0.304 0.000 0.793 220 P CB 0.650 32.058 31.700 -0.487 0.000 1.074 221 N N 0.010 118.630 118.700 -0.133 0.000 2.480 221 N HA 0.413 5.148 4.740 -0.008 0.000 0.289 221 N C -2.622 172.837 175.510 -0.084 0.000 1.073 221 N CA -1.688 51.301 53.050 -0.101 0.000 0.885 221 N CB 0.257 38.703 38.487 -0.067 0.000 1.421 221 N HN 0.140 nan 8.380 nan 0.000 0.503 222 P HA 0.272 nan 4.420 nan 0.000 0.274 222 P C -1.044 176.156 177.300 -0.167 0.000 1.246 222 P CA -0.527 62.493 63.100 -0.132 0.000 0.795 222 P CB 0.882 32.490 31.700 -0.154 0.000 1.006 223 S N 0.401 116.002 115.700 -0.166 0.000 2.521 223 S HA 0.458 4.923 4.470 -0.008 0.000 0.295 223 S C -0.335 174.169 174.600 -0.160 0.000 1.098 223 S CA -0.967 57.122 58.200 -0.185 0.000 0.999 223 S CB 0.301 63.404 63.200 -0.162 0.000 1.034 223 S HN 0.467 nan 8.310 nan 0.000 0.483 224 I N 5.050 125.512 120.570 -0.179 0.000 2.872 224 I HA 0.260 4.426 4.170 -0.008 0.000 0.291 224 I C -0.112 175.973 176.117 -0.053 0.000 1.216 224 I CA -0.011 61.215 61.300 -0.124 0.000 1.424 224 I CB 0.666 38.565 38.000 -0.168 0.000 1.351 224 I HN 0.527 nan 8.210 nan 0.000 0.592 225 V N 4.982 124.881 119.914 -0.024 0.000 2.732 225 V HA 0.570 4.685 4.120 -0.008 0.000 0.310 225 V C -2.050 174.091 176.094 0.079 0.000 1.053 225 V CA -1.266 61.035 62.300 0.002 0.000 0.957 225 V CB 1.028 32.816 31.823 -0.059 0.000 1.018 225 V HN 0.728 nan 8.190 nan 0.000 0.452 226 P HA 0.321 nan 4.420 nan 0.000 0.241 226 P C 0.199 177.640 177.300 0.236 0.000 1.191 226 P CA 0.953 64.171 63.100 0.196 0.000 0.771 226 P CB 0.554 32.346 31.700 0.155 0.000 0.929 227 A N -0.568 122.328 122.820 0.126 0.000 2.594 227 A HA 0.592 4.907 4.320 -0.008 0.000 0.296 227 A C -2.123 175.505 177.584 0.074 0.000 1.056 227 A CA -0.555 51.531 52.037 0.081 0.000 0.693 227 A CB 0.612 19.647 19.000 0.059 0.000 1.278 227 A HN -0.007 nan 8.150 nan 0.000 0.408 228 F N 1.621 121.522 119.950 -0.082 0.000 2.518 228 F HA 0.643 5.167 4.527 -0.006 0.000 0.323 228 F C -0.852 174.911 175.800 -0.062 0.000 1.129 228 F CA -0.650 57.275 58.000 -0.126 0.000 0.920 228 F CB 1.593 40.476 39.000 -0.196 0.000 1.160 228 F HN 0.646 nan 8.300 nan 0.000 0.440 229 c N 5.039 123.100 118.600 -0.898 0.000 2.301 229 c HA 0.729 5.294 4.570 -0.008 0.000 0.323 229 c C 0.817 174.292 174.090 -1.026 0.000 1.265 229 c CA -0.886 55.006 56.329 -0.729 0.000 1.503 229 c CB 0.277 42.568 42.510 -0.365 0.000 2.195 229 c HN 1.093 nan 8.230 nan 0.000 0.477 230 G N 1.889 110.258 108.800 -0.719 0.000 2.467 230 G HA2 0.301 4.256 3.960 -0.008 0.000 0.257 230 G HA3 0.301 4.256 3.960 -0.008 0.000 0.257 230 G C 0.483 175.316 174.900 -0.112 0.000 1.227 230 G CA -0.140 44.804 45.100 -0.261 0.000 0.835 230 G HN 0.866 nan 8.290 nan 0.000 0.556 231 E N -0.193 119.988 120.200 -0.032 0.000 2.274 231 E HA -0.012 4.334 4.350 -0.008 0.000 0.194 231 E C 0.470 177.102 176.600 0.053 0.000 0.996 231 E CA 0.826 57.227 56.400 0.002 0.000 0.840 231 E CB 0.216 29.918 29.700 0.003 0.000 0.772 231 E HN 0.406 nan 8.360 nan 0.000 0.491 232 T N 0.858 115.381 114.554 -0.052 0.000 2.876 232 T HA 0.403 4.749 4.350 -0.008 0.000 0.289 232 T C -0.497 173.975 174.700 -0.381 0.000 1.014 232 T CA -0.715 61.163 62.100 -0.370 0.000 0.986 232 T CB 1.848 70.408 68.868 -0.513 0.000 1.021 232 T HN -0.106 nan 8.240 nan 0.000 0.458 233 I N 3.189 123.340 120.570 -0.698 0.000 2.377 233 I HA 0.488 4.654 4.170 -0.008 0.000 0.293 233 I C -0.673 175.128 176.117 -0.528 0.000 0.987 233 I CA -0.896 60.184 61.300 -0.367 0.000 1.185 233 I CB 1.081 39.086 38.000 0.008 0.000 1.341 233 I HN 0.428 nan 8.210 nan 0.000 0.455 234 L N 6.335 127.409 121.223 -0.249 0.000 2.346 234 L HA 0.641 4.977 4.340 -0.008 0.000 0.274 234 L C -0.241 176.529 176.870 -0.167 0.000 1.007 234 L CA -0.670 54.052 54.840 -0.198 0.000 0.818 234 L CB 2.076 44.074 42.059 -0.102 0.000 1.284 234 L HN 0.225 nan 8.230 nan 0.000 0.424 235 V N 2.139 121.954 119.914 -0.165 0.000 2.487 235 V HA 0.412 4.528 4.120 -0.008 0.000 0.298 235 V C -0.265 175.708 176.094 -0.203 0.000 1.028 235 V CA -0.959 61.233 62.300 -0.180 0.000 0.860 235 V CB 1.562 33.288 31.823 -0.161 0.000 0.991 235 V HN 0.804 nan 8.190 nan 0.000 0.427 236 N N 3.512 122.065 118.700 -0.244 0.000 2.716 236 N HA -0.210 4.526 4.740 -0.008 0.000 0.250 236 N C 1.143 176.416 175.510 -0.394 0.000 1.033 236 N CA 1.668 54.543 53.050 -0.292 0.000 0.727 236 N CB -1.091 37.287 38.487 -0.181 0.000 0.950 236 N HN 1.650 nan 8.380 nan 0.000 0.541 237 G N -1.967 106.502 108.800 -0.552 0.000 2.148 237 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.254 237 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.254 237 G C -0.160 174.640 174.900 -0.166 0.000 0.981 237 G CA 0.709 45.461 45.100 -0.580 0.000 0.670 237 G HN 0.403 nan 8.290 nan 0.000 0.528 238 K N 0.161 120.475 120.400 -0.144 0.000 2.378 238 K HA 0.561 4.877 4.320 -0.008 0.000 0.252 238 K C 0.234 176.792 176.600 -0.070 0.000 0.931 238 K CA -0.821 55.423 56.287 -0.071 0.000 0.794 238 K CB 2.573 35.022 32.500 -0.086 0.000 1.181 238 K HN 0.073 nan 8.250 nan 0.000 0.425 239 V N 3.503 123.400 119.914 -0.028 0.000 2.540 239 V HA -0.041 4.075 4.120 -0.008 0.000 0.297 239 V C 0.310 176.441 176.094 0.061 0.000 1.024 239 V CA -0.054 62.178 62.300 -0.113 0.000 1.105 239 V CB -0.301 31.503 31.823 -0.030 0.000 0.938 239 V HN 0.709 nan 8.190 nan 0.000 0.482 240 W N 4.739 126.067 121.300 0.048 0.000 7.568 240 W HA -0.141 4.515 4.660 -0.007 0.000 0.425 240 W C -2.124 174.492 176.519 0.162 0.000 1.747 240 W CA -0.547 56.831 57.345 0.055 0.000 1.211 240 W CB -1.750 27.627 29.460 -0.138 0.000 2.964 240 W HN 0.439 nan 8.180 nan 0.000 1.603 241 P HA 0.311 nan 4.420 nan 0.000 0.278 241 P C -0.625 176.782 177.300 0.179 0.000 1.266 241 P CA -0.160 63.017 63.100 0.128 0.000 0.807 241 P CB 0.936 32.596 31.700 -0.067 0.000 1.094 242 Y N -0.304 120.031 120.300 0.058 0.000 2.446 242 Y HA 0.750 5.295 4.550 -0.008 0.000 0.338 242 Y C -1.209 174.640 175.900 -0.085 0.000 1.055 242 Y CA -1.693 56.367 58.100 -0.067 0.000 1.101 242 Y CB 1.007 39.447 38.460 -0.034 0.000 1.221 242 Y HN 0.185 nan 8.280 nan 0.000 0.460 243 L N 3.186 124.414 121.223 0.008 0.000 2.349 243 L HA 0.450 4.786 4.340 -0.008 0.000 0.278 243 L C -0.616 176.336 176.870 0.138 0.000 0.996 243 L CA -0.743 54.119 54.840 0.038 0.000 0.825 243 L CB 1.674 43.761 42.059 0.047 0.000 1.243 243 L HN 0.893 nan 8.230 nan 0.000 0.412 244 E N 4.206 124.512 120.200 0.177 0.000 2.217 244 E HA 0.444 4.789 4.350 -0.008 0.000 0.279 244 E C -0.917 175.700 176.600 0.028 0.000 1.068 244 E CA -0.415 56.051 56.400 0.111 0.000 0.882 244 E CB 0.774 30.566 29.700 0.153 0.000 1.039 244 E HN 0.568 nan 8.360 nan 0.000 0.418 245 V N 1.198 121.048 119.914 -0.107 0.000 2.815 245 V HA 0.491 4.606 4.120 -0.008 0.000 0.314 245 V C -0.182 175.906 176.094 -0.009 0.000 1.064 245 V CA -1.029 61.142 62.300 -0.216 0.000 0.952 245 V CB 1.730 33.000 31.823 -0.921 0.000 1.020 245 V HN 0.620 nan 8.190 nan 0.000 0.439 246 E N 3.554 123.921 120.200 0.277 0.000 2.373 246 E HA 0.296 4.642 4.350 -0.008 0.000 0.263 246 E C -2.386 174.360 176.600 0.243 0.000 1.073 246 E CA -1.928 54.624 56.400 0.253 0.000 0.894 246 E CB 0.851 30.721 29.700 0.284 0.000 1.008 246 E HN 0.637 nan 8.360 nan 0.000 0.420 247 P HA 0.034 nan 4.420 nan 0.000 0.244 247 P C -1.069 176.317 177.300 0.143 0.000 1.769 247 P CA 0.351 63.550 63.100 0.165 0.000 1.102 247 P CB -0.199 31.557 31.700 0.092 0.000 1.937 248 R N 0.114 120.758 120.500 0.241 0.000 2.907 248 R HA 0.494 4.829 4.340 -0.008 0.000 0.266 248 R C -1.117 175.306 176.300 0.206 0.000 1.031 248 R CA -1.210 54.953 56.100 0.104 0.000 0.904 248 R CB 0.736 30.985 30.300 -0.085 0.000 1.358 248 R HN -0.198 nan 8.270 nan 0.000 0.438 249 K N 0.598 121.009 120.400 0.018 0.000 2.276 249 K HA 0.285 4.600 4.320 -0.008 0.000 0.283 249 K C -1.242 175.359 176.600 0.002 0.000 1.044 249 K CA -0.210 56.093 56.287 0.027 0.000 0.944 249 K CB 0.608 33.074 32.500 -0.058 0.000 1.012 249 K HN 0.300 nan 8.250 nan 0.000 0.472 250 Y N 0.903 121.171 120.300 -0.053 0.000 2.468 250 Y HA 0.307 4.852 4.550 -0.007 0.000 0.342 250 Y C 0.170 175.871 175.900 -0.333 0.000 1.021 250 Y CA -0.888 57.098 58.100 -0.191 0.000 1.079 250 Y CB 1.758 40.026 38.460 -0.321 0.000 1.226 250 Y HN 0.412 nan 8.280 nan 0.000 0.460 251 R N 2.912 123.280 120.500 -0.219 0.000 2.294 251 R HA 0.523 4.858 4.340 -0.008 0.000 0.319 251 R C -1.991 174.132 176.300 -0.296 0.000 0.984 251 R CA -0.358 55.644 56.100 -0.164 0.000 0.861 251 R CB 0.388 30.652 30.300 -0.059 0.000 1.104 251 R HN 0.529 nan 8.270 nan 0.000 0.451 252 F N 3.408 123.450 119.950 0.154 0.000 2.482 252 F HA 0.452 4.975 4.527 -0.007 0.000 0.331 252 F C 0.190 176.036 175.800 0.078 0.000 1.115 252 F CA -0.974 57.113 58.000 0.145 0.000 0.955 252 F CB 1.626 40.736 39.000 0.182 0.000 1.136 252 F HN 0.247 nan 8.300 nan 0.000 0.452 253 R N 3.315 123.961 120.500 0.243 0.000 2.391 253 R HA 0.364 4.699 4.340 -0.008 0.000 0.310 253 R C -1.081 175.272 176.300 0.088 0.000 1.174 253 R CA -0.481 55.690 56.100 0.119 0.000 1.118 253 R CB 0.376 30.719 30.300 0.072 0.000 1.134 253 R HN 0.339 nan 8.270 nan 0.000 0.524 254 V N 5.458 125.416 119.914 0.073 0.000 2.408 254 V HA 0.340 4.456 4.120 -0.008 0.000 0.267 254 V C 0.681 176.732 176.094 -0.071 0.000 1.047 254 V CA -0.348 61.963 62.300 0.018 0.000 0.937 254 V CB 0.753 32.618 31.823 0.071 0.000 0.999 254 V HN 0.493 nan 8.190 nan 0.000 0.472 255 I N 4.440 124.902 120.570 -0.180 0.000 2.418 255 I HA 0.364 4.529 4.170 -0.008 0.000 0.287 255 I C 0.038 175.903 176.117 -0.421 0.000 1.008 255 I CA -0.481 60.599 61.300 -0.367 0.000 1.104 255 I CB 1.754 39.464 38.000 -0.483 0.000 1.264 255 I HN 0.456 nan 8.210 nan 0.000 0.438 256 N N 5.462 123.911 118.700 -0.418 0.000 2.439 256 N HA 0.293 5.028 4.740 -0.008 0.000 0.243 256 N C 0.161 175.354 175.510 -0.527 0.000 1.088 256 N CA -0.067 52.798 53.050 -0.309 0.000 0.940 256 N CB 1.409 39.853 38.487 -0.072 0.000 1.180 256 N HN 0.751 nan 8.380 nan 0.000 0.505 257 A N 2.379 124.925 122.820 -0.457 0.000 2.507 257 A HA 0.252 4.567 4.320 -0.008 0.000 0.270 257 A C 0.353 177.931 177.584 -0.010 0.000 1.318 257 A CA -0.401 51.372 52.037 -0.440 0.000 0.924 257 A CB -0.056 18.740 19.000 -0.341 0.000 1.061 257 A HN 0.491 nan 8.150 nan 0.000 0.516 258 S N 0.145 115.883 115.700 0.064 0.000 2.632 258 S HA 0.171 4.637 4.470 -0.008 0.000 0.271 258 S C 0.977 175.698 174.600 0.202 0.000 1.260 258 S CA -0.546 57.767 58.200 0.188 0.000 1.010 258 S CB 0.941 64.290 63.200 0.247 0.000 0.965 258 S HN 0.513 nan 8.310 nan 0.000 0.534 259 N N 1.289 120.142 118.700 0.254 0.000 2.106 259 N HA -0.044 4.691 4.740 -0.008 0.000 0.188 259 N C 1.306 176.911 175.510 0.158 0.000 1.029 259 N CA 1.546 54.727 53.050 0.219 0.000 0.848 259 N CB -0.047 38.597 38.487 0.262 0.000 1.007 259 N HN 0.576 nan 8.380 nan 0.000 0.423 260 T N -1.399 113.238 114.554 0.138 0.000 3.177 260 T HA 0.155 4.500 4.350 -0.008 0.000 0.262 260 T C 0.478 175.159 174.700 -0.032 0.000 0.959 260 T CA -0.489 61.628 62.100 0.028 0.000 0.996 260 T CB 0.815 69.692 68.868 0.015 0.000 1.185 260 T HN 0.009 nan 8.240 nan 0.000 0.486 261 R N 2.771 123.233 120.500 -0.064 0.000 2.502 261 R HA 0.171 4.506 4.340 -0.008 0.000 0.292 261 R C -0.872 175.225 176.300 -0.339 0.000 0.998 261 R CA 0.690 56.637 56.100 -0.255 0.000 1.056 261 R CB 0.174 30.245 30.300 -0.382 0.000 0.939 261 R HN 0.100 nan 8.270 nan 0.000 0.411 262 T N 4.673 119.035 114.554 -0.319 0.000 2.837 262 T HA 0.293 4.638 4.350 -0.008 0.000 0.285 262 T C -0.981 173.473 174.700 -0.410 0.000 0.984 262 T CA -0.158 61.799 62.100 -0.239 0.000 1.049 262 T CB 0.470 69.289 68.868 -0.081 0.000 0.947 262 T HN 0.357 nan 8.240 nan 0.000 0.472 263 Y N 1.798 122.054 120.300 -0.073 0.000 2.457 263 Y HA 0.469 5.014 4.550 -0.008 0.000 0.333 263 Y C 0.834 176.633 175.900 -0.168 0.000 1.119 263 Y CA -1.032 56.997 58.100 -0.118 0.000 1.143 263 Y CB 1.136 39.506 38.460 -0.151 0.000 1.230 263 Y HN 0.449 nan 8.280 nan 0.000 0.469 264 N N 3.172 121.853 118.700 -0.031 0.000 2.573 264 N HA 0.331 5.066 4.740 -0.008 0.000 0.262 264 N C -1.845 173.545 175.510 -0.199 0.000 1.029 264 N CA -0.175 52.792 53.050 -0.139 0.000 0.882 264 N CB 0.674 39.116 38.487 -0.074 0.000 1.204 264 N HN 0.655 nan 8.380 nan 0.000 0.519 265 L N 1.892 122.831 121.223 -0.473 0.000 2.325 265 L HA 0.552 4.888 4.340 -0.008 0.000 0.279 265 L C 0.593 177.380 176.870 -0.138 0.000 1.054 265 L CA -0.467 54.111 54.840 -0.436 0.000 0.804 265 L CB 1.575 43.114 42.059 -0.866 0.000 1.200 265 L HN 0.557 nan 8.230 nan 0.000 0.436 266 S N 2.325 118.093 115.700 0.115 0.000 2.656 266 S HA 0.685 5.151 4.470 -0.008 0.000 0.273 266 S C -1.133 173.543 174.600 0.126 0.000 1.168 266 S CA -1.014 57.315 58.200 0.215 0.000 0.817 266 S CB 1.451 64.687 63.200 0.061 0.000 1.146 266 S HN 0.418 nan 8.310 nan 0.000 0.475 267 L N 2.061 123.229 121.223 -0.091 0.000 2.295 267 L HA 0.433 4.768 4.340 -0.008 0.000 0.285 267 L C 0.791 177.600 176.870 -0.103 0.000 1.035 267 L CA -0.767 54.010 54.840 -0.105 0.000 0.806 267 L CB 1.334 43.239 42.059 -0.257 0.000 1.214 267 L HN 0.973 nan 8.230 nan 0.000 0.426 268 D N 1.296 121.653 120.400 -0.072 0.000 2.371 268 D HA -0.172 4.464 4.640 -0.008 0.000 0.221 268 D C 0.913 177.157 176.300 -0.094 0.000 0.986 268 D CA 0.638 54.597 54.000 -0.070 0.000 0.899 268 D CB -0.101 40.668 40.800 -0.053 0.000 0.902 268 D HN 0.614 nan 8.370 nan 0.000 0.530 269 N N 0.008 118.621 118.700 -0.145 0.000 2.322 269 N HA 0.063 4.798 4.740 -0.008 0.000 0.194 269 N C 1.537 176.950 175.510 -0.161 0.000 1.126 269 N CA 0.697 53.643 53.050 -0.173 0.000 0.845 269 N CB -0.134 38.182 38.487 -0.285 0.000 0.976 269 N HN 0.259 nan 8.380 nan 0.000 0.475 270 G N -0.961 107.752 108.800 -0.144 0.000 2.162 270 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.260 270 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.260 270 G C 0.440 175.259 174.900 -0.134 0.000 0.976 270 G CA 0.164 45.196 45.100 -0.113 0.000 0.655 270 G HN 0.777 nan 8.290 nan 0.000 0.533 271 G N -0.680 107.987 108.800 -0.221 0.000 2.636 271 G HA2 0.455 4.411 3.960 -0.008 0.000 0.246 271 G HA3 0.455 4.411 3.960 -0.008 0.000 0.246 271 G C -0.342 174.389 174.900 -0.282 0.000 1.216 271 G CA 0.119 45.102 45.100 -0.194 0.000 0.854 271 G HN 0.249 nan 8.290 nan 0.000 0.572 272 D N -0.507 119.768 120.400 -0.207 0.000 2.217 272 D HA 0.417 5.052 4.640 -0.008 0.000 0.248 272 D C -0.358 175.758 176.300 -0.306 0.000 1.008 272 D CA 0.022 53.878 54.000 -0.239 0.000 0.914 272 D CB 1.551 42.313 40.800 -0.064 0.000 1.182 272 D HN 0.096 nan 8.370 nan 0.000 0.451 273 F N 0.438 120.436 119.950 0.079 0.000 2.379 273 F HA 0.404 4.926 4.527 -0.008 0.000 0.332 273 F C 0.771 176.601 175.800 0.049 0.000 1.096 273 F CA -0.765 57.287 58.000 0.088 0.000 1.105 273 F CB 0.659 39.776 39.000 0.195 0.000 1.189 273 F HN 0.023 nan 8.300 nan 0.000 0.515 274 I N 2.068 122.763 120.570 0.207 0.000 2.359 274 I HA 0.196 4.361 4.170 -0.008 0.000 0.284 274 I C -0.271 175.890 176.117 0.073 0.000 1.018 274 I CA -0.500 60.859 61.300 0.099 0.000 1.173 274 I CB 1.149 39.170 38.000 0.034 0.000 1.326 274 I HN 0.564 nan 8.210 nan 0.000 0.462 275 Q N 6.460 126.282 119.800 0.035 0.000 2.296 275 Q HA 0.271 4.606 4.340 -0.008 0.000 0.262 275 Q C 0.700 176.645 176.000 -0.090 0.000 0.981 275 Q CA -0.079 55.686 55.803 -0.063 0.000 0.905 275 Q CB 1.101 29.756 28.738 -0.138 0.000 1.186 275 Q HN 0.863 nan 8.270 nan 0.000 0.399 276 I N 0.331 120.841 120.570 -0.099 0.000 4.187 276 I HA 0.528 4.693 4.170 -0.008 0.000 0.326 276 I C 0.529 176.574 176.117 -0.120 0.000 1.302 276 I CA -0.245 60.999 61.300 -0.093 0.000 1.196 276 I CB 1.001 38.968 38.000 -0.056 0.000 1.095 276 I HN 0.476 nan 8.210 nan 0.000 0.411 277 G N 0.853 109.555 108.800 -0.165 0.000 2.704 277 G HA2 0.600 4.555 3.960 -0.008 0.000 0.293 277 G HA3 0.600 4.555 3.960 -0.008 0.000 0.293 277 G C -1.089 173.647 174.900 -0.275 0.000 1.421 277 G CA -0.004 44.994 45.100 -0.170 0.000 0.870 277 G HN 0.282 nan 8.290 nan 0.000 0.492 278 S N -0.489 115.075 115.700 -0.226 0.000 2.823 278 S HA 0.522 4.987 4.470 -0.008 0.000 0.316 278 S C 0.532 175.059 174.600 -0.122 0.000 1.116 278 S CA -0.360 57.685 58.200 -0.259 0.000 0.911 278 S CB 1.539 64.590 63.200 -0.248 0.000 1.276 278 S HN 0.390 nan 8.310 nan 0.000 0.565 279 D N 1.459 121.809 120.400 -0.083 0.000 2.157 279 D HA -0.093 4.542 4.640 -0.008 0.000 0.191 279 D C 1.675 177.974 176.300 -0.002 0.000 1.004 279 D CA 2.070 56.063 54.000 -0.013 0.000 0.854 279 D CB -0.971 39.835 40.800 0.010 0.000 0.936 279 D HN 0.778 nan 8.370 nan 0.000 0.446 280 G N -0.968 107.829 108.800 -0.005 0.000 3.233 280 G HA2 0.445 4.401 3.960 -0.008 0.000 0.227 280 G HA3 0.445 4.401 3.960 -0.008 0.000 0.227 280 G C 0.686 175.595 174.900 0.016 0.000 1.175 280 G CA 0.472 45.575 45.100 0.005 0.000 0.781 280 G HN 0.655 nan 8.290 nan 0.000 0.542 281 G N -0.518 108.290 108.800 0.012 0.000 2.331 281 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.479 281 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.479 281 G C -0.458 174.442 174.900 0.001 0.000 1.262 281 G CA -0.996 44.107 45.100 0.006 0.000 1.029 281 G HN 0.402 nan 8.290 nan 0.000 0.487 282 L N 0.881 122.103 121.223 -0.001 0.000 2.525 282 L HA 0.237 4.572 4.340 -0.008 0.000 0.278 282 L C 1.267 178.111 176.870 -0.044 0.000 1.218 282 L CA -0.220 54.602 54.840 -0.030 0.000 0.878 282 L CB 0.100 42.147 42.059 -0.021 0.000 1.127 282 L HN 0.426 nan 8.230 nan 0.000 0.492 283 L N 5.338 126.496 121.223 -0.108 0.000 2.473 283 L HA 0.085 4.420 4.340 -0.008 0.000 0.268 283 L C -1.028 175.720 176.870 -0.202 0.000 1.215 283 L CA -1.339 53.401 54.840 -0.168 0.000 0.823 283 L CB 0.112 42.059 42.059 -0.186 0.000 1.099 283 L HN 0.494 nan 8.230 nan 0.000 0.483 284 P HA -0.083 nan 4.420 nan 0.000 0.217 284 P C 0.007 177.109 177.300 -0.331 0.000 1.151 284 P CA 1.402 64.206 63.100 -0.494 0.000 0.828 284 P CB 0.333 31.257 31.700 -1.294 0.000 0.788 285 R N -0.140 120.188 120.500 -0.286 0.000 2.686 285 R HA 0.346 4.681 4.340 -0.008 0.000 0.283 285 R C 0.188 176.399 176.300 -0.149 0.000 0.978 285 R CA -0.590 55.404 56.100 -0.177 0.000 0.897 285 R CB 1.601 31.826 30.300 -0.124 0.000 1.192 285 R HN 0.067 nan 8.270 nan 0.000 0.457 286 S N 0.232 115.850 115.700 -0.136 0.000 2.573 286 S HA 0.318 4.784 4.470 -0.008 0.000 0.277 286 S C 0.269 174.820 174.600 -0.082 0.000 1.346 286 S CA -0.552 57.586 58.200 -0.104 0.000 1.034 286 S CB 0.799 63.944 63.200 -0.093 0.000 0.879 286 S HN 0.283 nan 8.310 nan 0.000 0.528 287 V N 2.663 122.545 119.914 -0.054 0.000 2.483 287 V HA 0.440 4.556 4.120 -0.008 0.000 0.297 287 V C 0.053 176.161 176.094 0.023 0.000 1.027 287 V CA -0.904 61.385 62.300 -0.018 0.000 0.855 287 V CB 1.589 33.403 31.823 -0.015 0.000 0.995 287 V HN 0.999 nan 8.190 nan 0.000 0.424 288 K N 5.104 125.522 120.400 0.030 0.000 2.297 288 K HA 0.648 4.964 4.320 -0.008 0.000 0.286 288 K C -1.334 175.327 176.600 0.101 0.000 1.053 288 K CA -0.280 56.041 56.287 0.057 0.000 0.940 288 K CB 0.547 33.064 32.500 0.028 0.000 1.019 288 K HN 0.623 nan 8.250 nan 0.000 0.475 289 L N 3.847 125.172 121.223 0.170 0.000 2.401 289 L HA 0.269 4.604 4.340 -0.008 0.000 0.266 289 L C 0.486 177.502 176.870 0.243 0.000 0.991 289 L CA -0.787 54.202 54.840 0.247 0.000 0.818 289 L CB 1.833 44.121 42.059 0.382 0.000 1.321 289 L HN 0.673 nan 8.230 nan 0.000 0.413 290 N N 0.101 118.911 118.700 0.183 0.000 2.409 290 N HA 0.004 4.740 4.740 -0.008 0.000 0.174 290 N C -0.136 175.498 175.510 0.207 0.000 1.037 290 N CA 0.525 53.633 53.050 0.097 0.000 0.898 290 N CB 0.593 39.107 38.487 0.046 0.000 1.010 290 N HN 0.707 nan 8.380 nan 0.000 0.445 291 S N -1.275 114.623 115.700 0.329 0.000 2.588 291 S HA 0.608 5.073 4.470 -0.008 0.000 0.269 291 S C -1.207 173.585 174.600 0.320 0.000 1.157 291 S CA -1.025 57.361 58.200 0.310 0.000 0.824 291 S CB 0.990 64.260 63.200 0.118 0.000 1.126 291 S HN 0.179 nan 8.310 nan 0.000 0.464 292 F N -1.211 118.737 119.950 -0.004 0.000 2.641 292 F HA 0.831 5.354 4.527 -0.007 0.000 0.308 292 F C -0.520 175.154 175.800 -0.211 0.000 1.105 292 F CA -0.884 57.023 58.000 -0.155 0.000 0.964 292 F CB 1.341 40.102 39.000 -0.398 0.000 1.294 292 F HN 0.687 nan 8.300 nan 0.000 0.442 293 S N 2.017 117.730 115.700 0.023 0.000 2.562 293 S HA 0.723 5.189 4.470 -0.008 0.000 0.275 293 S C -1.159 173.454 174.600 0.023 0.000 1.281 293 S CA -0.409 57.791 58.200 -0.001 0.000 1.045 293 S CB 1.068 64.323 63.200 0.092 0.000 0.962 293 S HN 0.796 nan 8.310 nan 0.000 0.503 294 L N 4.739 125.975 121.223 0.021 0.000 2.518 294 L HA 0.687 5.023 4.340 -0.008 0.000 0.262 294 L C -0.122 176.814 176.870 0.110 0.000 0.982 294 L CA 0.015 54.901 54.840 0.076 0.000 0.873 294 L CB 0.964 43.057 42.059 0.056 0.000 1.198 294 L HN 0.797 nan 8.230 nan 0.000 0.427 295 A N 5.296 128.178 122.820 0.103 0.000 2.271 295 A HA 0.831 5.147 4.320 -0.008 0.000 0.288 295 A C -2.499 175.123 177.584 0.063 0.000 1.094 295 A CA -1.537 50.550 52.037 0.083 0.000 0.828 295 A CB -0.172 18.890 19.000 0.102 0.000 1.091 295 A HN 0.548 nan 8.150 nan 0.000 0.493 296 P HA 0.179 nan 4.420 nan 0.000 0.261 296 P C 0.594 177.843 177.300 -0.085 0.000 1.173 296 P CA 2.213 65.335 63.100 0.036 0.000 0.760 296 P CB 0.723 32.514 31.700 0.152 0.000 0.783 297 A N 2.545 125.203 122.820 -0.271 0.000 3.737 297 A HA -0.256 4.059 4.320 -0.008 0.000 0.260 297 A C 0.618 178.032 177.584 -0.284 0.000 1.021 297 A CA 0.823 52.613 52.037 -0.411 0.000 1.356 297 A CB -2.388 16.101 19.000 -0.851 0.000 1.043 297 A HN 0.562 nan 8.150 nan 0.000 0.877 298 E N -0.397 119.728 120.200 -0.124 0.000 2.398 298 E HA 0.443 4.789 4.350 -0.008 0.000 0.263 298 E C 0.114 176.682 176.600 -0.054 0.000 1.046 298 E CA -0.081 56.316 56.400 -0.006 0.000 0.908 298 E CB 0.296 30.066 29.700 0.118 0.000 0.963 298 E HN 0.434 nan 8.360 nan 0.000 0.431 299 R N 1.390 121.898 120.500 0.013 0.000 2.621 299 R HA 0.357 4.693 4.340 -0.008 0.000 0.292 299 R C -1.394 174.964 176.300 0.096 0.000 0.969 299 R CA -0.492 55.612 56.100 0.007 0.000 0.887 299 R CB 1.142 31.414 30.300 -0.047 0.000 1.180 299 R HN 0.481 nan 8.270 nan 0.000 0.450 300 Y N 0.661 120.865 120.300 -0.160 0.000 2.328 300 Y HA 0.236 4.782 4.550 -0.007 0.000 0.336 300 Y C -0.308 175.479 175.900 -0.188 0.000 0.960 300 Y CA -0.785 57.153 58.100 -0.271 0.000 1.134 300 Y CB 1.874 39.961 38.460 -0.622 0.000 1.166 300 Y HN 0.441 nan 8.280 nan 0.000 0.464 301 D N 5.983 126.316 120.400 -0.112 0.000 2.359 301 D HA 0.311 4.947 4.640 -0.008 0.000 0.230 301 D C -0.739 175.533 176.300 -0.047 0.000 1.118 301 D CA -0.007 53.964 54.000 -0.048 0.000 0.844 301 D CB 0.424 41.185 40.800 -0.064 0.000 1.059 301 D HN 0.579 nan 8.370 nan 0.000 0.493 302 I N 0.075 120.670 120.570 0.041 0.000 2.892 302 I HA 0.583 4.748 4.170 -0.008 0.000 0.306 302 I C -0.795 175.401 176.117 0.132 0.000 1.078 302 I CA -1.154 60.193 61.300 0.078 0.000 1.032 302 I CB 2.212 40.275 38.000 0.104 0.000 1.229 302 I HN 0.071 nan 8.210 nan 0.000 0.435 303 I N 4.509 125.147 120.570 0.114 0.000 2.404 303 I HA 0.461 4.626 4.170 -0.008 0.000 0.293 303 I C -0.615 175.571 176.117 0.115 0.000 0.992 303 I CA -0.577 60.774 61.300 0.086 0.000 1.149 303 I CB 1.992 40.003 38.000 0.018 0.000 1.315 303 I HN 0.433 nan 8.210 nan 0.000 0.446 304 I N 4.962 125.578 120.570 0.077 0.000 2.378 304 I HA 0.241 4.407 4.170 -0.008 0.000 0.291 304 I C -0.591 175.313 176.117 -0.355 0.000 0.992 304 I CA -0.530 60.666 61.300 -0.173 0.000 1.154 304 I CB 1.632 39.410 38.000 -0.369 0.000 1.315 304 I HN 0.456 nan 8.210 nan 0.000 0.448 305 D N 5.897 126.117 120.400 -0.301 0.000 2.396 305 D HA 0.232 4.867 4.640 -0.008 0.000 0.225 305 D C 0.161 176.325 176.300 -0.227 0.000 1.121 305 D CA -0.179 53.700 54.000 -0.203 0.000 0.853 305 D CB 0.679 41.403 40.800 -0.126 0.000 1.043 305 D HN 0.260 nan 8.370 nan 0.000 0.500 306 F N 1.353 121.359 119.950 0.093 0.000 2.765 306 F HA 0.038 4.560 4.527 -0.008 0.000 0.302 306 F C 2.347 178.141 175.800 -0.010 0.000 1.111 306 F CA 0.014 58.094 58.000 0.133 0.000 1.359 306 F CB -0.055 39.021 39.000 0.127 0.000 1.097 306 F HN 0.276 nan 8.300 nan 0.000 0.577 307 T N 0.058 114.634 114.554 0.036 0.000 2.699 307 T HA -0.245 4.101 4.350 -0.008 0.000 0.268 307 T C 2.171 176.796 174.700 -0.125 0.000 1.036 307 T CA 1.598 63.678 62.100 -0.034 0.000 1.147 307 T CB -0.341 68.485 68.868 -0.069 0.000 0.862 307 T HN 0.325 nan 8.240 nan 0.000 0.446 308 A N -0.143 122.467 122.820 -0.351 0.000 2.251 308 A HA 0.247 4.562 4.320 -0.008 0.000 0.209 308 A C 0.504 177.861 177.584 -0.378 0.000 1.187 308 A CA 0.054 51.838 52.037 -0.421 0.000 0.823 308 A CB -0.306 18.369 19.000 -0.542 0.000 0.846 308 A HN 0.580 nan 8.150 nan 0.000 0.486 309 Y N -0.004 120.340 120.300 0.073 0.000 2.720 309 Y HA 0.305 4.851 4.550 -0.007 0.000 0.268 309 Y C 0.461 176.405 175.900 0.073 0.000 1.142 309 Y CA -1.574 56.574 58.100 0.081 0.000 1.193 309 Y CB -0.510 38.028 38.460 0.131 0.000 1.176 309 Y HN 0.400 nan 8.280 nan 0.000 0.542 310 E N 0.528 120.816 120.200 0.148 0.000 2.452 310 E HA 0.288 4.633 4.350 -0.008 0.000 0.261 310 E C 1.306 177.955 176.600 0.081 0.000 0.987 310 E CA 1.371 57.831 56.400 0.100 0.000 0.926 310 E CB 0.216 29.951 29.700 0.059 0.000 0.934 310 E HN 0.669 nan 8.360 nan 0.000 0.452 311 G N 3.585 112.419 108.800 0.057 0.000 2.241 311 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.244 311 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.244 311 G C 0.005 174.921 174.900 0.027 0.000 0.998 311 G CA 0.312 45.431 45.100 0.033 0.000 0.621 311 G HN 0.604 nan 8.290 nan 0.000 0.519 312 E N 0.817 121.050 120.200 0.055 0.000 2.366 312 E HA 0.520 4.865 4.350 -0.008 0.000 0.266 312 E C -0.311 176.289 176.600 -0.001 0.000 1.051 312 E CA 0.088 56.509 56.400 0.034 0.000 0.884 312 E CB 0.980 30.719 29.700 0.066 0.000 1.006 312 E HN 0.150 nan 8.360 nan 0.000 0.417 313 S N 2.171 117.850 115.700 -0.034 0.000 2.422 313 S HA 0.394 4.859 4.470 -0.008 0.000 0.308 313 S C -0.306 174.246 174.600 -0.080 0.000 1.097 313 S CA -0.541 57.615 58.200 -0.073 0.000 1.099 313 S CB 0.212 63.349 63.200 -0.105 0.000 0.976 313 S HN 0.289 nan 8.310 nan 0.000 0.471 314 I N 3.919 124.459 120.570 -0.051 0.000 2.418 314 I HA 0.431 4.597 4.170 -0.008 0.000 0.287 314 I C -0.520 175.553 176.117 -0.073 0.000 1.008 314 I CA -0.552 60.733 61.300 -0.025 0.000 1.104 314 I CB 1.454 39.500 38.000 0.077 0.000 1.264 314 I HN 0.442 nan 8.210 nan 0.000 0.438 315 I N 6.226 126.715 120.570 -0.136 0.000 2.371 315 I HA 0.140 4.305 4.170 -0.008 0.000 0.290 315 I C -0.165 175.916 176.117 -0.059 0.000 1.028 315 I CA -0.660 60.520 61.300 -0.199 0.000 1.345 315 I CB 1.293 39.202 38.000 -0.151 0.000 1.407 315 I HN 0.379 nan 8.210 nan 0.000 0.501 316 L N 7.829 129.001 121.223 -0.085 0.000 2.407 316 L HA 0.414 4.749 4.340 -0.008 0.000 0.282 316 L C 0.301 177.182 176.870 0.019 0.000 1.110 316 L CA 0.365 55.223 54.840 0.029 0.000 0.863 316 L CB 0.029 42.073 42.059 -0.025 0.000 1.207 316 L HN 0.684 nan 8.230 nan 0.000 0.454 317 A N 4.377 127.219 122.820 0.036 0.000 2.294 317 A HA 0.680 4.996 4.320 -0.008 0.000 0.330 317 A C -0.554 177.043 177.584 0.022 0.000 1.133 317 A CA -0.673 51.382 52.037 0.030 0.000 0.836 317 A CB 0.754 19.762 19.000 0.013 0.000 1.190 317 A HN 0.721 nan 8.150 nan 0.000 0.492 318 N N -0.681 118.043 118.700 0.039 0.000 2.346 318 N HA 0.376 5.111 4.740 -0.008 0.000 0.289 318 N C 0.202 175.725 175.510 0.021 0.000 1.027 318 N CA 0.157 53.236 53.050 0.047 0.000 0.864 318 N CB 1.923 40.495 38.487 0.143 0.000 1.370 318 N HN 0.472 nan 8.380 nan 0.000 0.481 319 S N 1.583 117.281 115.700 -0.004 0.000 2.540 319 S HA 0.385 4.851 4.470 -0.008 0.000 0.222 319 S C 0.478 175.063 174.600 -0.025 0.000 1.008 319 S CA -0.272 57.919 58.200 -0.015 0.000 0.939 319 S CB 0.115 63.304 63.200 -0.018 0.000 0.865 319 S HN 0.641 nan 8.310 nan 0.000 0.499 320 A N 1.570 124.369 122.820 -0.034 0.000 2.320 320 A HA 0.704 5.019 4.320 -0.008 0.000 0.287 320 A C 0.730 178.270 177.584 -0.074 0.000 1.181 320 A CA -0.145 51.857 52.037 -0.057 0.000 0.831 320 A CB -0.068 18.886 19.000 -0.077 0.000 1.102 320 A HN 0.534 nan 8.150 nan 0.000 0.513 321 G N -0.225 108.535 108.800 -0.066 0.000 2.539 321 G HA2 0.424 4.379 3.960 -0.008 0.000 0.258 321 G HA3 0.424 4.379 3.960 -0.008 0.000 0.258 321 G C -0.451 174.390 174.900 -0.098 0.000 1.202 321 G CA -0.157 44.900 45.100 -0.071 0.000 0.851 321 G HN 1.052 nan 8.290 nan 0.000 0.556 322 c N 1.135 119.672 118.600 -0.106 0.000 2.455 322 c HA 0.649 5.214 4.570 -0.008 0.000 0.321 322 c C 1.024 175.048 174.090 -0.111 0.000 1.102 322 c CA 0.421 56.675 56.329 -0.125 0.000 1.413 322 c CB -0.476 41.930 42.510 -0.173 0.000 1.952 322 c HN 1.943 nan 8.230 nan 0.000 0.428 323 G N 4.192 112.940 108.800 -0.087 0.000 2.221 323 G HA2 0.305 4.260 3.960 -0.008 0.000 0.265 323 G HA3 0.305 4.260 3.960 -0.008 0.000 0.265 323 G C 0.617 175.479 174.900 -0.064 0.000 1.041 323 G CA 0.632 45.687 45.100 -0.074 0.000 0.807 323 G HN 2.420 nan 8.290 nan 0.000 0.502 324 G N -1.527 107.238 108.800 -0.057 0.000 2.369 324 G HA2 0.421 4.377 3.960 -0.008 0.000 0.307 324 G HA3 0.421 4.377 3.960 -0.008 0.000 0.307 324 G C -0.867 174.004 174.900 -0.048 0.000 1.327 324 G CA -0.117 44.954 45.100 -0.049 0.000 0.963 324 G HN 0.364 nan 8.290 nan 0.000 0.590 325 D N -0.108 120.268 120.400 -0.040 0.000 2.357 325 D HA 0.375 5.011 4.640 -0.008 0.000 0.242 325 D C 1.332 177.610 176.300 -0.036 0.000 1.153 325 D CA 0.356 54.334 54.000 -0.037 0.000 0.918 325 D CB 1.686 42.467 40.800 -0.031 0.000 1.181 325 D HN 0.844 nan 8.370 nan 0.000 0.435 326 V N 0.301 120.196 119.914 -0.032 0.000 2.740 326 V HA 0.095 4.210 4.120 -0.008 0.000 0.303 326 V C 0.462 176.542 176.094 -0.025 0.000 1.054 326 V CA -0.684 61.603 62.300 -0.023 0.000 1.106 326 V CB 0.666 32.481 31.823 -0.013 0.000 0.957 326 V HN 0.381 nan 8.190 nan 0.000 0.486 327 N N 4.714 123.401 118.700 -0.021 0.000 2.426 327 N HA 0.382 5.117 4.740 -0.008 0.000 0.257 327 N C -1.767 173.712 175.510 -0.052 0.000 1.002 327 N CA -2.311 50.718 53.050 -0.034 0.000 0.942 327 N CB 1.667 40.136 38.487 -0.030 0.000 1.112 327 N HN 0.371 nan 8.380 nan 0.000 0.499 328 P HA -0.131 nan 4.420 nan 0.000 0.217 328 P C 0.587 177.811 177.300 -0.128 0.000 1.148 328 P CA 1.231 64.286 63.100 -0.075 0.000 0.834 328 P CB 0.464 32.126 31.700 -0.063 0.000 0.783 329 E N -1.587 118.522 120.200 -0.151 0.000 2.442 329 E HA -0.001 4.345 4.350 -0.008 0.000 0.195 329 E C 1.444 177.806 176.600 -0.397 0.000 1.030 329 E CA 1.065 57.320 56.400 -0.241 0.000 0.869 329 E CB 0.103 29.693 29.700 -0.184 0.000 0.857 329 E HN 0.414 nan 8.360 nan 0.000 0.505 330 T N -1.304 113.088 114.554 -0.270 0.000 2.964 330 T HA -0.039 4.307 4.350 -0.008 0.000 0.161 330 T C 1.233 175.971 174.700 0.064 0.000 0.859 330 T CA 0.251 62.222 62.100 -0.214 0.000 1.015 330 T CB -0.569 68.366 68.868 0.111 0.000 2.138 330 T HN -0.081 nan 8.240 nan 0.000 0.367 331 D N 1.917 122.440 120.400 0.205 0.000 2.378 331 D HA 0.156 4.792 4.640 -0.008 0.000 0.227 331 D C 1.813 178.209 176.300 0.161 0.000 1.012 331 D CA 0.797 54.950 54.000 0.255 0.000 0.905 331 D CB -0.442 40.452 40.800 0.157 0.000 0.895 331 D HN 0.594 nan 8.370 nan 0.000 0.532 332 A N 0.121 122.978 122.820 0.062 0.000 2.168 332 A HA -0.051 4.264 4.320 -0.008 0.000 0.215 332 A C 0.814 178.430 177.584 0.053 0.000 1.152 332 A CA 0.104 52.162 52.037 0.035 0.000 0.716 332 A CB -0.275 18.717 19.000 -0.014 0.000 0.794 332 A HN 0.200 nan 8.150 nan 0.000 0.465 333 N N -0.184 118.555 118.700 0.066 0.000 2.362 333 N HA 0.434 5.169 4.740 -0.008 0.000 0.298 333 N C -0.035 175.680 175.510 0.341 0.000 1.048 333 N CA -0.562 52.552 53.050 0.106 0.000 0.858 333 N CB 1.810 40.198 38.487 -0.164 0.000 1.218 333 N HN -0.026 nan 8.380 nan 0.000 0.488 334 I N 0.151 120.891 120.570 0.283 0.000 3.393 334 I HA 0.239 4.404 4.170 -0.008 0.000 0.250 334 I C 0.877 177.161 176.117 0.278 0.000 1.122 334 I CA 0.941 62.381 61.300 0.233 0.000 1.484 334 I CB -0.284 37.711 38.000 -0.008 0.000 1.468 334 I HN 0.612 nan 8.210 nan 0.000 0.461 335 M N -0.411 119.254 119.600 0.108 0.000 2.880 335 M HA 0.495 4.970 4.480 -0.008 0.000 0.269 335 M C -1.236 174.807 176.300 -0.429 0.000 1.248 335 M CA -0.732 54.556 55.300 -0.020 0.000 0.821 335 M CB 3.121 35.569 32.600 -0.255 0.000 1.650 335 M HN -0.026 nan 8.290 nan 0.000 0.479 336 Q N 1.228 120.646 119.800 -0.637 0.000 2.321 336 Q HA 0.577 4.912 4.340 -0.008 0.000 0.270 336 Q C -2.251 173.393 176.000 -0.593 0.000 1.032 336 Q CA -0.534 54.782 55.803 -0.811 0.000 0.784 336 Q CB 2.036 30.032 28.738 -1.236 0.000 1.264 336 Q HN 0.685 nan 8.270 nan 0.000 0.448 337 F N 2.264 122.088 119.950 -0.211 0.000 2.394 337 F HA 0.481 5.003 4.527 -0.008 0.000 0.340 337 F C 0.320 175.993 175.800 -0.210 0.000 1.105 337 F CA -0.502 57.372 58.000 -0.210 0.000 1.124 337 F CB 1.104 39.973 39.000 -0.217 0.000 1.145 337 F HN 0.314 nan 8.300 nan 0.000 0.505 338 R N 2.129 122.619 120.500 -0.017 0.000 2.337 338 R HA 0.448 4.784 4.340 -0.008 0.000 0.319 338 R C -1.145 175.103 176.300 -0.087 0.000 0.954 338 R CA -0.638 55.428 56.100 -0.058 0.000 0.840 338 R CB 1.585 31.845 30.300 -0.068 0.000 1.164 338 R HN 0.437 nan 8.270 nan 0.000 0.472 339 V N 3.037 122.902 119.914 -0.081 0.000 2.008 339 V HA 0.043 4.159 4.120 -0.008 0.000 0.262 339 V C 1.042 177.130 176.094 -0.010 0.000 1.580 339 V CA 0.348 62.602 62.300 -0.076 0.000 1.515 339 V CB -0.328 31.503 31.823 0.013 0.000 1.474 339 V HN 0.936 nan 8.190 nan 0.000 0.504 340 T N -1.882 112.666 114.554 -0.011 0.000 3.087 340 T HA 0.207 4.552 4.350 -0.008 0.000 0.283 340 T C 0.486 175.204 174.700 0.029 0.000 0.956 340 T CA -0.370 61.736 62.100 0.009 0.000 0.894 340 T CB 0.193 69.057 68.868 -0.007 0.000 1.160 340 T HN 0.392 nan 8.240 nan 0.000 0.532 341 K N 2.994 123.421 120.400 0.046 0.000 2.339 341 K HA 0.358 4.673 4.320 -0.008 0.000 0.286 341 K C -2.727 173.922 176.600 0.081 0.000 1.050 341 K CA -2.023 54.310 56.287 0.077 0.000 0.956 341 K CB 0.419 32.989 32.500 0.117 0.000 0.990 341 K HN 0.046 nan 8.250 nan 0.000 0.475 342 P HA -0.042 nan 4.420 nan 0.000 0.268 342 P C -0.706 176.641 177.300 0.078 0.000 1.205 342 P CA 0.014 63.151 63.100 0.062 0.000 0.771 342 P CB 0.431 32.161 31.700 0.050 0.000 0.858 343 L N 2.103 123.362 121.223 0.059 0.000 2.513 343 L HA 0.032 4.367 4.340 -0.008 0.000 0.272 343 L C 1.586 178.491 176.870 0.058 0.000 1.187 343 L CA 0.082 54.953 54.840 0.051 0.000 0.895 343 L CB 0.209 42.276 42.059 0.013 0.000 1.147 343 L HN 0.485 nan 8.230 nan 0.000 0.483 344 A N 4.034 126.910 122.820 0.093 0.000 2.021 344 A HA 0.023 4.338 4.320 -0.008 0.000 0.216 344 A C 0.656 178.277 177.584 0.062 0.000 1.163 344 A CA 0.811 52.907 52.037 0.098 0.000 0.676 344 A CB 0.031 19.128 19.000 0.162 0.000 0.818 344 A HN 0.823 nan 8.150 nan 0.000 0.453 345 Q N -1.764 118.054 119.800 0.031 0.000 2.687 345 Q HA 0.410 4.745 4.340 -0.008 0.000 0.295 345 Q C -0.966 175.004 176.000 -0.051 0.000 0.920 345 Q CA -1.010 54.792 55.803 -0.002 0.000 0.766 345 Q CB 0.751 29.498 28.738 0.016 0.000 1.467 345 Q HN 0.086 nan 8.270 nan 0.000 0.415 346 K N 1.022 121.394 120.400 -0.048 0.000 2.448 346 K HA -0.039 4.277 4.320 -0.008 0.000 0.278 346 K C -0.611 175.923 176.600 -0.110 0.000 1.009 346 K CA -0.024 56.224 56.287 -0.065 0.000 0.995 346 K CB 0.449 32.922 32.500 -0.046 0.000 0.917 346 K HN 0.629 nan 8.250 nan 0.000 0.481 347 D N 4.243 124.563 120.400 -0.133 0.000 2.348 347 D HA -0.019 4.616 4.640 -0.008 0.000 0.259 347 D C -0.002 176.226 176.300 -0.119 0.000 1.296 347 D CA 0.308 54.203 54.000 -0.175 0.000 0.931 347 D CB 0.606 41.303 40.800 -0.171 0.000 1.067 347 D HN 0.463 nan 8.370 nan 0.000 0.503 348 E N 1.488 121.621 120.200 -0.111 0.000 2.476 348 E HA 0.022 4.367 4.350 -0.008 0.000 0.196 348 E C 0.584 177.143 176.600 -0.069 0.000 1.029 348 E CA -0.054 56.303 56.400 -0.073 0.000 0.896 348 E CB 0.287 29.954 29.700 -0.054 0.000 1.012 348 E HN 0.497 nan 8.360 nan 0.000 0.475 349 S N 0.776 116.420 115.700 -0.093 0.000 2.624 349 S HA 0.430 4.896 4.470 -0.008 0.000 0.263 349 S C 0.442 175.004 174.600 -0.062 0.000 1.287 349 S CA -0.648 57.506 58.200 -0.077 0.000 0.990 349 S CB 1.699 64.838 63.200 -0.102 0.000 0.950 349 S HN -0.068 nan 8.310 nan 0.000 0.561 350 R N 0.510 120.982 120.500 -0.048 0.000 2.854 350 R HA 0.431 4.767 4.340 -0.008 0.000 0.271 350 R C -0.879 175.398 176.300 -0.038 0.000 0.994 350 R CA -0.818 55.259 56.100 -0.039 0.000 0.945 350 R CB 1.649 31.934 30.300 -0.024 0.000 1.194 350 R HN 0.934 nan 8.270 nan 0.000 0.476 351 K N 0.752 121.129 120.400 -0.039 0.000 2.682 351 K HA 0.360 4.675 4.320 -0.008 0.000 0.189 351 K C -2.253 174.320 176.600 -0.046 0.000 1.062 351 K CA -1.460 54.802 56.287 -0.041 0.000 0.997 351 K CB 0.628 33.103 32.500 -0.043 0.000 1.405 351 K HN 0.193 nan 8.250 nan 0.000 0.588 352 P HA 0.106 nan 4.420 nan 0.000 0.274 352 P C 0.143 177.382 177.300 -0.100 0.000 1.231 352 P CA -0.563 62.510 63.100 -0.044 0.000 0.790 352 P CB 1.441 33.139 31.700 -0.003 0.000 0.951 353 K N 1.090 121.375 120.400 -0.192 0.000 2.098 353 K HA 0.014 4.329 4.320 -0.008 0.000 0.203 353 K C 0.002 176.359 176.600 -0.406 0.000 1.051 353 K CA 1.100 57.163 56.287 -0.373 0.000 0.957 353 K CB -0.636 31.495 32.500 -0.614 0.000 0.738 353 K HN 0.420 nan 8.250 nan 0.000 0.447 354 Y N 1.030 121.319 120.300 -0.019 0.000 2.383 354 Y HA 0.276 4.821 4.550 -0.007 0.000 0.344 354 Y C 0.852 176.733 175.900 -0.032 0.000 0.986 354 Y CA -0.395 57.691 58.100 -0.022 0.000 1.175 354 Y CB 0.962 39.421 38.460 -0.002 0.000 1.152 354 Y HN -0.136 nan 8.280 nan 0.000 0.511 355 L N 1.770 123.034 121.223 0.068 0.000 2.641 355 L HA 0.626 4.961 4.340 -0.008 0.000 0.207 355 L C 0.691 177.570 176.870 0.015 0.000 1.049 355 L CA 0.168 55.017 54.840 0.016 0.000 0.866 355 L CB 0.365 42.402 42.059 -0.037 0.000 1.264 355 L HN 0.640 nan 8.230 nan 0.000 0.483 356 A N -0.861 121.954 122.820 -0.009 0.000 2.599 356 A HA 0.549 4.865 4.320 -0.008 0.000 0.290 356 A C -0.903 176.674 177.584 -0.012 0.000 1.101 356 A CA -0.329 51.707 52.037 -0.001 0.000 0.674 356 A CB 1.251 20.252 19.000 0.002 0.000 1.277 356 A HN -0.125 nan 8.150 nan 0.000 0.419 357 S N -0.430 115.296 115.700 0.044 0.000 2.549 357 S HA 0.403 4.868 4.470 -0.008 0.000 0.286 357 S C -0.483 174.152 174.600 0.059 0.000 1.314 357 S CA 0.047 58.300 58.200 0.089 0.000 1.062 357 S CB -0.347 62.926 63.200 0.123 0.000 0.865 357 S HN 0.384 nan 8.310 nan 0.000 0.498 358 Y N 5.024 125.339 120.300 0.024 0.000 2.610 358 Y HA 0.163 4.709 4.550 -0.008 0.000 0.332 358 Y C -1.204 174.663 175.900 -0.055 0.000 1.201 358 Y CA -1.165 56.910 58.100 -0.040 0.000 1.465 358 Y CB 0.301 38.738 38.460 -0.039 0.000 1.283 358 Y HN 0.627 nan 8.280 nan 0.000 0.563 359 P HA -0.183 nan 4.420 nan 0.000 0.219 359 P C 1.194 178.454 177.300 -0.066 0.000 1.146 359 P CA 1.988 64.921 63.100 -0.280 0.000 0.808 359 P CB 0.118 31.157 31.700 -1.100 0.000 0.779 360 S N -1.296 114.403 115.700 -0.002 0.000 2.555 360 S HA -0.078 4.387 4.470 -0.008 0.000 0.230 360 S C 1.831 176.459 174.600 0.046 0.000 0.978 360 S CA 0.835 59.038 58.200 0.005 0.000 0.934 360 S CB -1.677 61.505 63.200 -0.029 0.000 0.766 360 S HN 0.158 nan 8.310 nan 0.000 0.533 361 V N 0.383 120.351 119.914 0.090 0.000 2.427 361 V HA -0.078 4.038 4.120 -0.008 0.000 0.248 361 V C 1.043 177.199 176.094 0.104 0.000 1.051 361 V CA 0.835 63.189 62.300 0.091 0.000 1.048 361 V CB -1.446 30.444 31.823 0.111 0.000 0.666 361 V HN 0.742 nan 8.190 nan 0.000 0.456 362 Q N 1.263 121.136 119.800 0.123 0.000 2.307 362 Q HA 0.264 4.599 4.340 -0.008 0.000 0.259 362 Q C -0.102 175.974 176.000 0.126 0.000 0.998 362 Q CA -0.293 55.586 55.803 0.127 0.000 0.923 362 Q CB 0.452 29.275 28.738 0.141 0.000 1.196 362 Q HN 0.695 nan 8.270 nan 0.000 0.416 363 H N 3.393 122.490 119.070 0.044 0.000 2.620 363 H HA 0.215 4.766 4.556 -0.008 0.000 0.313 363 H C -0.881 174.471 175.328 0.041 0.000 1.075 363 H CA -0.150 55.919 56.048 0.035 0.000 1.397 363 H CB 0.991 30.767 29.762 0.023 0.000 1.446 363 H HN 0.707 nan 8.280 nan 0.000 0.493 364 E N 4.064 124.069 120.200 -0.325 0.000 2.248 364 E HA 0.179 4.524 4.350 -0.008 0.000 0.267 364 E C -0.247 176.208 176.600 -0.243 0.000 0.877 364 E CA -0.936 55.366 56.400 -0.164 0.000 0.759 364 E CB 2.427 32.093 29.700 -0.057 0.000 1.182 364 E HN 0.549 nan 8.360 nan 0.000 0.418 365 R N 3.011 123.469 120.500 -0.071 0.000 2.442 365 R HA 0.150 4.486 4.340 -0.008 0.000 0.291 365 R C -0.140 176.154 176.300 -0.011 0.000 1.069 365 R CA -0.371 55.717 56.100 -0.020 0.000 1.022 365 R CB 0.291 30.616 30.300 0.042 0.000 0.976 365 R HN 0.406 nan 8.270 nan 0.000 0.443 366 I N 5.377 125.944 120.570 -0.006 0.000 2.329 366 I HA -0.043 4.122 4.170 -0.008 0.000 0.295 366 I C 1.388 177.527 176.117 0.037 0.000 1.109 366 I CA 0.277 61.589 61.300 0.020 0.000 1.297 366 I CB 0.763 38.774 38.000 0.019 0.000 1.433 366 I HN 0.656 nan 8.210 nan 0.000 0.509 367 Q N 5.638 125.469 119.800 0.051 0.000 2.123 367 Q HA -0.055 4.280 4.340 -0.008 0.000 0.199 367 Q C 0.189 176.214 176.000 0.040 0.000 0.966 367 Q CA 1.510 57.342 55.803 0.047 0.000 0.845 367 Q CB 0.276 29.048 28.738 0.057 0.000 0.907 367 Q HN 0.698 nan 8.270 nan 0.000 0.439 368 N N -1.136 117.597 118.700 0.055 0.000 2.367 368 N HA 0.335 5.070 4.740 -0.008 0.000 0.278 368 N C -1.947 173.597 175.510 0.056 0.000 1.117 368 N CA -0.512 52.561 53.050 0.038 0.000 0.867 368 N CB 1.257 39.755 38.487 0.019 0.000 1.649 368 N HN 0.098 nan 8.380 nan 0.000 0.479 369 I N 1.834 122.416 120.570 0.019 0.000 2.355 369 I HA 0.416 4.582 4.170 -0.008 0.000 0.288 369 I C 0.233 176.318 176.117 -0.053 0.000 0.999 369 I CA -0.630 60.679 61.300 0.016 0.000 1.163 369 I CB 1.459 39.467 38.000 0.014 0.000 1.316 369 I HN 0.240 nan 8.210 nan 0.000 0.454 370 R N 4.187 124.621 120.500 -0.111 0.000 2.265 370 R HA 0.482 4.817 4.340 -0.008 0.000 0.328 370 R C -0.874 175.251 176.300 -0.291 0.000 0.969 370 R CA -0.341 55.572 56.100 -0.311 0.000 0.832 370 R CB 1.341 31.218 30.300 -0.706 0.000 1.139 370 R HN 0.520 nan 8.270 nan 0.000 0.457 371 T N 5.757 120.181 114.554 -0.217 0.000 2.767 371 T HA 0.427 4.772 4.350 -0.008 0.000 0.288 371 T C -0.463 174.139 174.700 -0.162 0.000 0.963 371 T CA -0.356 61.654 62.100 -0.150 0.000 1.019 371 T CB 0.597 69.416 68.868 -0.081 0.000 0.923 371 T HN 0.346 nan 8.240 nan 0.000 0.468 372 L N 3.931 125.078 121.223 -0.126 0.000 2.408 372 L HA 0.585 4.921 4.340 -0.008 0.000 0.268 372 L C -0.134 176.762 176.870 0.044 0.000 0.986 372 L CA -1.118 53.693 54.840 -0.048 0.000 0.820 372 L CB 2.092 44.095 42.059 -0.095 0.000 1.303 372 L HN 0.555 nan 8.230 nan 0.000 0.411 373 K N 3.117 123.570 120.400 0.089 0.000 2.203 373 K HA 0.768 5.083 4.320 -0.008 0.000 0.251 373 K C -1.297 175.368 176.600 0.107 0.000 0.944 373 K CA -0.756 55.594 56.287 0.106 0.000 0.829 373 K CB 2.038 34.638 32.500 0.167 0.000 1.125 373 K HN 0.462 nan 8.250 nan 0.000 0.430 374 L N 2.645 123.922 121.223 0.090 0.000 2.265 374 L HA 0.627 4.962 4.340 -0.008 0.000 0.289 374 L C -0.136 176.745 176.870 0.017 0.000 1.033 374 L CA -0.366 54.479 54.840 0.008 0.000 0.814 374 L CB 1.061 43.088 42.059 -0.053 0.000 1.203 374 L HN 1.054 nan 8.230 nan 0.000 0.423 375 A N 2.690 125.498 122.820 -0.020 0.000 4.729 375 A HA 1.016 5.331 4.320 -0.008 0.000 0.170 375 A C -0.100 177.454 177.584 -0.050 0.000 0.741 375 A CA 0.032 52.069 52.037 0.000 0.000 0.936 375 A CB 0.913 19.937 19.000 0.040 0.000 1.982 375 A HN 0.820 nan 8.150 nan 0.000 0.938 376 G N -2.543 106.232 108.800 -0.041 0.000 2.340 376 G HA2 0.552 4.508 3.960 -0.008 0.000 0.282 376 G HA3 0.552 4.508 3.960 -0.008 0.000 0.282 376 G C -0.427 174.441 174.900 -0.055 0.000 1.312 376 G CA 0.971 46.028 45.100 -0.071 0.000 0.942 376 G HN 1.814 nan 8.290 nan 0.000 0.495 377 T N -1.686 112.825 114.554 -0.072 0.000 2.598 377 T HA 0.696 5.042 4.350 -0.008 0.000 0.289 377 T C -1.532 173.140 174.700 -0.047 0.000 1.056 377 T CA 0.227 62.296 62.100 -0.051 0.000 1.088 377 T CB 1.592 70.430 68.868 -0.050 0.000 1.519 377 T HN 0.871 nan 8.240 nan 0.000 0.488 378 Q N 1.236 121.021 119.800 -0.025 0.000 2.347 378 Q HA 0.473 4.808 4.340 -0.008 0.000 0.271 378 Q C -1.369 174.638 176.000 0.012 0.000 1.064 378 Q CA -0.825 54.979 55.803 0.001 0.000 0.800 378 Q CB 1.568 30.313 28.738 0.011 0.000 1.304 378 Q HN 0.814 nan 8.270 nan 0.000 0.438 379 D N 1.096 121.531 120.400 0.059 0.000 2.478 379 D HA -0.040 4.595 4.640 -0.008 0.000 0.269 379 D C 0.780 177.082 176.300 0.003 0.000 1.232 379 D CA -0.146 53.898 54.000 0.074 0.000 1.059 379 D CB 0.450 41.389 40.800 0.232 0.000 1.104 379 D HN 0.731 nan 8.370 nan 0.000 0.566 380 E N -1.147 118.974 120.200 -0.133 0.000 2.333 380 E HA -0.236 4.109 4.350 -0.008 0.000 0.198 380 E C 0.792 177.211 176.600 -0.302 0.000 1.007 380 E CA 1.028 57.260 56.400 -0.280 0.000 0.845 380 E CB -0.580 28.858 29.700 -0.437 0.000 0.766 380 E HN 0.551 nan 8.360 nan 0.000 0.507 381 Y N 0.029 120.361 120.300 0.053 0.000 2.462 381 Y HA 0.349 4.894 4.550 -0.008 0.000 0.261 381 Y C 1.711 177.635 175.900 0.040 0.000 1.146 381 Y CA 0.151 58.276 58.100 0.042 0.000 1.283 381 Y CB 0.994 39.479 38.460 0.042 0.000 1.090 381 Y HN 0.215 nan 8.280 nan 0.000 0.526 382 G N 0.642 109.533 108.800 0.151 0.000 2.157 382 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.239 382 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.239 382 G C 0.203 175.171 174.900 0.114 0.000 0.982 382 G CA -0.484 44.679 45.100 0.104 0.000 0.650 382 G HN 0.299 nan 8.290 nan 0.000 0.527 383 R N 1.127 121.728 120.500 0.169 0.000 2.459 383 R HA 0.478 4.813 4.340 -0.008 0.000 0.281 383 R C -2.336 174.043 176.300 0.131 0.000 1.050 383 R CA -1.670 54.531 56.100 0.168 0.000 1.055 383 R CB 0.997 31.445 30.300 0.246 0.000 1.045 383 R HN 0.130 nan 8.270 nan 0.000 0.495 384 P HA 0.036 nan 4.420 nan 0.000 0.271 384 P C -0.690 176.585 177.300 -0.041 0.000 1.220 384 P CA -0.100 63.013 63.100 0.022 0.000 0.768 384 P CB 0.882 32.593 31.700 0.018 0.000 0.848 385 V N 5.283 125.098 119.914 -0.165 0.000 2.326 385 V HA 0.246 4.362 4.120 -0.008 0.000 0.281 385 V C 0.581 176.522 176.094 -0.254 0.000 1.015 385 V CA -0.648 61.414 62.300 -0.396 0.000 0.823 385 V CB 1.016 32.526 31.823 -0.522 0.000 1.009 385 V HN 0.416 nan 8.190 nan 0.000 0.436 386 L N 6.173 127.260 121.223 -0.226 0.000 2.331 386 L HA 0.525 4.861 4.340 -0.008 0.000 0.278 386 L C -0.436 176.334 176.870 -0.166 0.000 1.106 386 L CA 0.088 54.816 54.840 -0.186 0.000 0.824 386 L CB 0.875 42.796 42.059 -0.231 0.000 1.142 386 L HN 0.456 nan 8.230 nan 0.000 0.443 387 L N 4.524 125.661 121.223 -0.145 0.000 2.388 387 L HA 0.527 4.863 4.340 -0.008 0.000 0.264 387 L C -0.800 176.001 176.870 -0.114 0.000 0.998 387 L CA -0.739 54.027 54.840 -0.124 0.000 0.817 387 L CB 2.342 44.339 42.059 -0.103 0.000 1.338 387 L HN 0.434 nan 8.230 nan 0.000 0.414 388 L N 2.774 123.919 121.223 -0.129 0.000 2.257 388 L HA 0.366 4.701 4.340 -0.008 0.000 0.290 388 L C 0.274 177.145 176.870 0.002 0.000 1.044 388 L CA -0.374 54.407 54.840 -0.098 0.000 0.810 388 L CB 0.615 42.465 42.059 -0.347 0.000 1.193 388 L HN 0.676 nan 8.230 nan 0.000 0.425 389 N N 2.713 121.445 118.700 0.053 0.000 2.725 389 N HA -0.241 4.494 4.740 -0.008 0.000 0.249 389 N C 0.048 175.561 175.510 0.005 0.000 1.103 389 N CA 0.686 53.763 53.050 0.045 0.000 0.707 389 N CB -1.048 37.477 38.487 0.064 0.000 1.043 389 N HN 0.737 nan 8.380 nan 0.000 0.553 390 N N -1.805 116.887 118.700 -0.014 0.000 2.710 390 N HA -0.228 4.507 4.740 -0.008 0.000 0.249 390 N C -0.980 174.503 175.510 -0.045 0.000 1.059 390 N CA 1.209 54.239 53.050 -0.033 0.000 0.720 390 N CB -0.324 38.147 38.487 -0.026 0.000 0.983 390 N HN 0.457 nan 8.380 nan 0.000 0.544 391 K N 0.685 121.053 120.400 -0.053 0.000 2.259 391 K HA 0.398 4.713 4.320 -0.008 0.000 0.252 391 K C 0.744 177.278 176.600 -0.109 0.000 0.936 391 K CA -0.678 55.564 56.287 -0.075 0.000 0.810 391 K CB 1.792 34.260 32.500 -0.054 0.000 1.143 391 K HN -0.024 nan 8.250 nan 0.000 0.427 392 R N 0.794 121.185 120.500 -0.182 0.000 2.577 392 R HA 0.095 4.430 4.340 -0.008 0.000 0.269 392 R C 1.514 177.706 176.300 -0.180 0.000 1.084 392 R CA -0.385 55.567 56.100 -0.248 0.000 1.163 392 R CB 0.348 30.285 30.300 -0.605 0.000 1.100 392 R HN 0.822 nan 8.270 nan 0.000 0.547 393 W N 4.252 125.424 121.300 -0.213 0.000 2.305 393 W HA -0.255 4.401 4.660 -0.008 0.000 0.308 393 W C 1.367 177.864 176.519 -0.037 0.000 1.226 393 W CA 2.231 59.518 57.345 -0.098 0.000 1.253 393 W CB -0.058 29.392 29.460 -0.016 0.000 1.146 393 W HN 0.751 nan 8.180 nan 0.000 0.507 394 H N -0.671 118.395 119.070 -0.008 0.000 2.551 394 H HA 0.094 4.646 4.556 -0.008 0.000 0.266 394 H C -0.254 175.021 175.328 -0.088 0.000 0.977 394 H CA 0.300 56.294 56.048 -0.091 0.000 1.163 394 H CB -0.662 29.165 29.762 0.109 0.000 1.381 394 H HN -0.079 nan 8.280 nan 0.000 0.581 395 D N 3.455 123.738 120.400 -0.195 0.000 2.382 395 D HA 0.133 4.769 4.640 -0.008 0.000 0.240 395 D C -2.021 174.232 176.300 -0.078 0.000 1.146 395 D CA -1.476 52.474 54.000 -0.082 0.000 0.897 395 D CB 0.797 41.527 40.800 -0.117 0.000 1.197 395 D HN 0.219 nan 8.370 nan 0.000 0.432 396 P HA -0.073 nan 4.420 nan 0.000 0.265 396 P C -0.111 177.159 177.300 -0.051 0.000 1.187 396 P CA -0.161 62.918 63.100 -0.035 0.000 0.766 396 P CB 0.442 32.133 31.700 -0.014 0.000 0.820 397 V N 3.609 123.492 119.914 -0.052 0.000 2.694 397 V HA 0.006 4.122 4.120 -0.008 0.000 0.306 397 V C 1.189 177.272 176.094 -0.019 0.000 1.054 397 V CA 1.728 64.005 62.300 -0.037 0.000 1.161 397 V CB 0.522 32.330 31.823 -0.025 0.000 0.916 397 V HN 0.904 nan 8.190 nan 0.000 0.490 398 T N 2.159 116.711 114.554 -0.004 0.000 2.964 398 T HA 0.304 4.649 4.350 -0.008 0.000 0.250 398 T C 0.390 175.058 174.700 -0.053 0.000 0.982 398 T CA -0.193 61.892 62.100 -0.025 0.000 0.959 398 T CB 0.058 68.912 68.868 -0.024 0.000 1.141 398 T HN 0.571 nan 8.240 nan 0.000 0.494 399 E N 3.550 123.739 120.200 -0.019 0.000 1.941 399 E HA 0.362 4.707 4.350 -0.008 0.000 0.275 399 E C -0.212 176.355 176.600 -0.055 0.000 1.113 399 E CA -0.042 56.299 56.400 -0.098 0.000 0.878 399 E CB 0.574 30.223 29.700 -0.085 0.000 1.070 399 E HN 0.537 nan 8.360 nan 0.000 0.399 400 T N 0.597 115.090 114.554 -0.103 0.000 3.466 400 T HA 0.353 4.698 4.350 -0.008 0.000 0.297 400 T C -2.434 172.190 174.700 -0.127 0.000 1.640 400 T CA -2.119 59.934 62.100 -0.078 0.000 1.631 400 T CB 0.258 69.098 68.868 -0.046 0.000 0.928 400 T HN 0.068 nan 8.240 nan 0.000 0.688 401 P HA 0.271 nan 4.420 nan 0.000 0.272 401 P C -0.423 176.799 177.300 -0.131 0.000 1.223 401 P CA -0.387 62.531 63.100 -0.304 0.000 0.784 401 P CB 1.002 32.152 31.700 -0.916 0.000 0.923 402 K N 0.983 121.353 120.400 -0.050 0.000 2.205 402 K HA 0.284 4.599 4.320 -0.008 0.000 0.279 402 K C 0.005 176.642 176.600 0.062 0.000 1.027 402 K CA -0.934 55.360 56.287 0.013 0.000 0.932 402 K CB 1.073 33.585 32.500 0.019 0.000 1.032 402 K HN 0.193 nan 8.250 nan 0.000 0.466 403 V N 2.911 122.870 119.914 0.075 0.000 2.694 403 V HA 0.068 4.184 4.120 -0.008 0.000 0.306 403 V C 1.222 177.364 176.094 0.081 0.000 1.054 403 V CA 2.133 64.492 62.300 0.098 0.000 1.161 403 V CB 0.073 31.952 31.823 0.094 0.000 0.916 403 V HN 1.091 nan 8.190 nan 0.000 0.490 404 G N 3.766 112.615 108.800 0.081 0.000 2.205 404 G HA2 -0.256 3.700 3.960 -0.008 0.000 0.261 404 G HA3 -0.256 3.700 3.960 -0.008 0.000 0.261 404 G C 0.373 175.313 174.900 0.067 0.000 0.980 404 G CA 0.751 45.882 45.100 0.052 0.000 0.632 404 G HN 1.635 nan 8.290 nan 0.000 0.533 405 T N -1.295 113.323 114.554 0.107 0.000 2.934 405 T HA 0.662 5.007 4.350 -0.008 0.000 0.283 405 T C -0.022 174.781 174.700 0.171 0.000 1.005 405 T CA 0.387 62.554 62.100 0.113 0.000 1.041 405 T CB 2.203 71.129 68.868 0.096 0.000 1.042 405 T HN 0.330 nan 8.240 nan 0.000 0.505 406 T N 2.515 117.147 114.554 0.130 0.000 2.794 406 T HA 0.484 4.829 4.350 -0.008 0.000 0.280 406 T C -0.456 174.347 174.700 0.172 0.000 0.987 406 T CA -0.709 61.470 62.100 0.132 0.000 0.993 406 T CB 1.071 69.969 68.868 0.050 0.000 0.939 406 T HN 0.696 nan 8.240 nan 0.000 0.449 407 E N 1.871 122.225 120.200 0.258 0.000 2.277 407 E HA 0.500 4.845 4.350 -0.008 0.000 0.266 407 E C -0.672 176.070 176.600 0.237 0.000 0.901 407 E CA -0.845 55.729 56.400 0.289 0.000 0.782 407 E CB 2.380 32.375 29.700 0.492 0.000 1.228 407 E HN 0.478 nan 8.360 nan 0.000 0.424 408 I N 1.839 122.538 120.570 0.214 0.000 2.331 408 I HA 0.208 4.373 4.170 -0.008 0.000 0.292 408 I C -0.861 175.455 176.117 0.332 0.000 0.998 408 I CA -0.532 60.880 61.300 0.187 0.000 1.267 408 I CB 0.593 38.650 38.000 0.096 0.000 1.386 408 I HN 0.303 nan 8.210 nan 0.000 0.476 409 W N 4.713 125.965 121.300 -0.079 0.000 2.349 409 W HA 0.364 5.020 4.660 -0.008 0.000 0.309 409 W C -0.071 176.385 176.519 -0.105 0.000 1.083 409 W CA -0.857 56.412 57.345 -0.127 0.000 1.224 409 W CB 1.411 30.743 29.460 -0.213 0.000 1.256 409 W HN 0.257 nan 8.180 nan 0.000 0.461 410 S N 4.673 120.410 115.700 0.062 0.000 2.423 410 S HA 0.489 4.955 4.470 -0.008 0.000 0.317 410 S C -0.245 174.359 174.600 0.007 0.000 1.065 410 S CA -0.520 57.699 58.200 0.030 0.000 1.111 410 S CB 0.001 63.205 63.200 0.006 0.000 0.968 410 S HN 0.227 nan 8.310 nan 0.000 0.474 411 I N 4.373 124.974 120.570 0.051 0.000 2.297 411 I HA 0.343 4.508 4.170 -0.008 0.000 0.291 411 I C -0.342 175.805 176.117 0.050 0.000 1.033 411 I CA -0.306 61.040 61.300 0.076 0.000 1.253 411 I CB 0.634 38.725 38.000 0.152 0.000 1.396 411 I HN 0.446 nan 8.210 nan 0.000 0.476 412 I N 6.201 126.760 120.570 -0.017 0.000 2.325 412 I HA 0.195 4.360 4.170 -0.008 0.000 0.291 412 I C 0.139 176.280 176.117 0.039 0.000 1.019 412 I CA -0.220 60.998 61.300 -0.135 0.000 1.302 412 I CB 0.772 38.499 38.000 -0.456 0.000 1.401 412 I HN 0.517 nan 8.210 nan 0.000 0.485 413 N N 9.279 128.107 118.700 0.213 0.000 2.706 413 N HA 0.323 5.058 4.740 -0.008 0.000 0.240 413 N C -2.117 173.615 175.510 0.371 0.000 1.039 413 N CA -2.293 50.926 53.050 0.281 0.000 0.888 413 N CB 1.370 40.031 38.487 0.289 0.000 1.128 413 N HN 0.255 nan 8.380 nan 0.000 0.512 414 P HA 0.080 nan 4.420 nan 0.000 0.262 414 P C 0.328 177.744 177.300 0.193 0.000 1.304 414 P CA 0.095 63.391 63.100 0.326 0.000 0.859 414 P CB -0.030 31.946 31.700 0.460 0.000 1.310 415 T N -2.290 112.384 114.554 0.200 0.000 2.729 415 T HA 0.239 4.584 4.350 -0.008 0.000 0.298 415 T C 1.334 176.113 174.700 0.132 0.000 1.013 415 T CA -0.465 61.742 62.100 0.178 0.000 0.957 415 T CB 0.923 69.956 68.868 0.275 0.000 1.130 415 T HN -0.178 nan 8.240 nan 0.000 0.526 416 R N -0.184 120.379 120.500 0.105 0.000 2.276 416 R HA 0.287 4.623 4.340 -0.008 0.000 0.196 416 R C 1.086 177.414 176.300 0.047 0.000 0.961 416 R CA 0.331 56.467 56.100 0.061 0.000 1.024 416 R CB -0.158 30.167 30.300 0.043 0.000 0.940 416 R HN 0.825 nan 8.270 nan 0.000 0.480 417 G N -0.568 108.257 108.800 0.042 0.000 2.730 417 G HA2 0.349 4.304 3.960 -0.008 0.000 0.289 417 G HA3 0.349 4.304 3.960 -0.008 0.000 0.289 417 G C -0.933 173.927 174.900 -0.067 0.000 1.341 417 G CA -0.311 44.774 45.100 -0.024 0.000 0.932 417 G HN -0.138 nan 8.290 nan 0.000 0.481 418 T N 1.213 115.741 114.554 -0.043 0.000 2.907 418 T HA 0.380 4.725 4.350 -0.008 0.000 0.298 418 T C -0.604 173.994 174.700 -0.169 0.000 1.017 418 T CA 0.174 62.282 62.100 0.013 0.000 1.118 418 T CB 0.283 69.238 68.868 0.145 0.000 0.948 418 T HN 0.368 nan 8.240 nan 0.000 0.531 419 H N 3.578 122.746 119.070 0.163 0.000 2.589 419 H HA 0.278 4.829 4.556 -0.007 0.000 0.335 419 H C -2.507 172.932 175.328 0.185 0.000 1.019 419 H CA -2.175 53.995 56.048 0.202 0.000 1.213 419 H CB 1.878 31.778 29.762 0.229 0.000 1.472 419 H HN 0.352 nan 8.280 nan 0.000 0.508 420 P HA 0.114 nan 4.420 nan 0.000 0.280 420 P C -0.082 177.435 177.300 0.361 0.000 1.386 420 P CA -0.329 62.940 63.100 0.281 0.000 0.899 420 P CB 0.379 32.225 31.700 0.243 0.000 1.098 421 I N 4.269 125.058 120.570 0.366 0.000 2.371 421 I HA 0.205 4.371 4.170 -0.008 0.000 0.290 421 I C 0.684 177.090 176.117 0.482 0.000 1.028 421 I CA -0.228 61.320 61.300 0.413 0.000 1.345 421 I CB -0.098 38.155 38.000 0.421 0.000 1.407 421 I HN 0.461 nan 8.210 nan 0.000 0.501 422 H N 6.462 125.719 119.070 0.312 0.000 2.529 422 H HA 0.648 5.200 4.556 -0.008 0.000 0.348 422 H C -1.536 173.997 175.328 0.341 0.000 1.079 422 H CA -0.624 55.611 56.048 0.311 0.000 1.198 422 H CB 1.399 31.318 29.762 0.261 0.000 1.521 422 H HN 0.326 nan 8.280 nan 0.000 0.514 423 L N 5.169 126.347 121.223 -0.075 0.000 2.322 423 L HA 0.306 4.642 4.340 -0.008 0.000 0.281 423 L C 0.445 177.128 176.870 -0.313 0.000 1.014 423 L CA -0.380 54.422 54.840 -0.064 0.000 0.815 423 L CB 1.244 43.282 42.059 -0.035 0.000 1.247 423 L HN 0.755 nan 8.230 nan 0.000 0.421 424 H N 2.460 121.385 119.070 -0.242 0.000 2.671 424 H HA 0.161 4.712 4.556 -0.008 0.000 0.372 424 H C 0.854 176.103 175.328 -0.132 0.000 1.227 424 H CA -0.094 55.901 56.048 -0.090 0.000 1.426 424 H CB 1.161 31.018 29.762 0.158 0.000 1.480 424 H HN 0.641 nan 8.280 nan 0.000 0.611 425 L N 0.396 121.599 121.223 -0.033 0.000 3.530 425 L HA -0.316 4.019 4.340 -0.008 0.000 0.357 425 L C -0.043 176.712 176.870 -0.191 0.000 2.051 425 L CA 2.289 57.002 54.840 -0.212 0.000 2.804 425 L CB -1.467 40.205 42.059 -0.644 0.000 1.640 425 L HN 0.446 nan 8.230 nan 0.000 0.757 426 V N -0.660 119.131 119.914 -0.206 0.000 2.863 426 V HA 0.835 4.950 4.120 -0.008 0.000 0.307 426 V C 0.499 176.489 176.094 -0.172 0.000 1.061 426 V CA 0.043 62.194 62.300 -0.248 0.000 1.024 426 V CB 1.518 33.099 31.823 -0.403 0.000 1.049 426 V HN 0.854 nan 8.190 nan 0.000 0.471 427 S N 2.597 118.163 115.700 -0.224 0.000 2.578 427 S HA 0.921 5.386 4.470 -0.008 0.000 0.301 427 S C -0.714 173.879 174.600 -0.012 0.000 1.091 427 S CA -0.637 57.437 58.200 -0.211 0.000 1.032 427 S CB 1.529 64.607 63.200 -0.204 0.000 1.064 427 S HN 1.368 nan 8.310 nan 0.000 0.508 428 F N -1.385 118.668 119.950 0.173 0.000 2.650 428 F HA 0.792 5.314 4.527 -0.008 0.000 0.320 428 F C -0.423 175.459 175.800 0.137 0.000 1.091 428 F CA -1.583 56.503 58.000 0.144 0.000 0.962 428 F CB 1.056 39.993 39.000 -0.105 0.000 1.363 428 F HN 0.498 nan 8.300 nan 0.000 0.482 429 R N 0.805 121.466 120.500 0.269 0.000 2.428 429 R HA 0.694 5.029 4.340 -0.008 0.000 0.294 429 R C -1.322 175.072 176.300 0.157 0.000 1.000 429 R CA -1.102 55.005 56.100 0.012 0.000 0.960 429 R CB 2.006 32.212 30.300 -0.156 0.000 1.076 429 R HN 0.558 nan 8.270 nan 0.000 0.475 430 V N 4.920 124.892 119.914 0.097 0.000 2.432 430 V HA 0.104 4.219 4.120 -0.008 0.000 0.275 430 V C 1.160 177.280 176.094 0.042 0.000 1.043 430 V CA -0.109 62.256 62.300 0.109 0.000 0.925 430 V CB 1.130 33.021 31.823 0.113 0.000 0.985 430 V HN 0.730 nan 8.190 nan 0.000 0.466 431 L N 2.884 124.131 121.223 0.040 0.000 2.185 431 L HA 0.312 4.648 4.340 -0.008 0.000 0.198 431 L C 0.271 177.154 176.870 0.021 0.000 1.079 431 L CA 0.662 55.513 54.840 0.019 0.000 0.780 431 L CB 0.128 42.196 42.059 0.014 0.000 0.955 431 L HN 0.906 nan 8.230 nan 0.000 0.462 432 D N -2.042 118.377 120.400 0.031 0.000 2.755 432 D HA 0.335 4.971 4.640 -0.008 0.000 0.277 432 D C -0.809 175.521 176.300 0.050 0.000 1.261 432 D CA -0.739 53.279 54.000 0.031 0.000 0.759 432 D CB 1.118 41.919 40.800 0.001 0.000 1.279 432 D HN -0.145 nan 8.370 nan 0.000 0.420 433 R N -0.342 120.193 120.500 0.059 0.000 2.621 433 R HA 0.780 5.116 4.340 -0.008 0.000 0.292 433 R C -0.749 175.589 176.300 0.063 0.000 0.969 433 R CA -0.983 55.171 56.100 0.090 0.000 0.887 433 R CB 2.653 33.038 30.300 0.142 0.000 1.180 433 R HN 0.451 nan 8.270 nan 0.000 0.450 434 R N 2.995 123.547 120.500 0.088 0.000 2.533 434 R HA 0.381 4.717 4.340 -0.008 0.000 0.288 434 R C -2.747 173.704 176.300 0.251 0.000 1.039 434 R CA -1.882 54.253 56.100 0.058 0.000 0.909 434 R CB 2.223 32.394 30.300 -0.216 0.000 1.195 434 R HN 0.358 nan 8.270 nan 0.000 0.438 435 P HA 0.188 nan 4.420 nan 0.000 0.278 435 P C -1.234 176.307 177.300 0.402 0.000 1.238 435 P CA -0.034 63.209 63.100 0.238 0.000 0.794 435 P CB 0.539 32.304 31.700 0.109 0.000 0.955 436 F N -0.785 119.254 119.950 0.147 0.000 2.650 436 F HA 0.554 5.078 4.527 -0.006 0.000 0.320 436 F C -0.550 175.268 175.800 0.031 0.000 1.091 436 F CA -1.590 56.450 58.000 0.067 0.000 0.962 436 F CB 0.647 39.599 39.000 -0.081 0.000 1.363 436 F HN 0.045 nan 8.300 nan 0.000 0.482 437 D N 2.089 122.574 120.400 0.142 0.000 2.359 437 D HA 0.210 4.846 4.640 -0.008 0.000 0.250 437 D C 1.169 177.538 176.300 0.115 0.000 1.264 437 D CA 0.285 54.322 54.000 0.061 0.000 0.911 437 D CB 0.398 41.260 40.800 0.103 0.000 1.056 437 D HN 0.642 nan 8.370 nan 0.000 0.499 438 I N 3.022 123.523 120.570 -0.114 0.000 2.142 438 I HA -0.304 3.861 4.170 -0.008 0.000 0.240 438 I C 2.392 178.610 176.117 0.168 0.000 1.078 438 I CA 1.182 62.483 61.300 0.001 0.000 1.343 438 I CB -0.185 37.745 38.000 -0.117 0.000 1.046 438 I HN 0.442 nan 8.210 nan 0.000 0.405 439 A N 0.716 123.587 122.820 0.085 0.000 1.917 439 A HA -0.285 4.030 4.320 -0.008 0.000 0.219 439 A C 2.443 180.085 177.584 0.097 0.000 1.182 439 A CA 2.136 54.220 52.037 0.079 0.000 0.633 439 A CB -0.743 18.282 19.000 0.043 0.000 0.819 439 A HN 0.395 nan 8.150 nan 0.000 0.448 440 R N -2.265 118.305 120.500 0.116 0.000 2.075 440 R HA -0.171 4.164 4.340 -0.008 0.000 0.232 440 R C 2.084 178.466 176.300 0.136 0.000 1.126 440 R CA 1.777 57.941 56.100 0.106 0.000 0.963 440 R CB -0.479 29.881 30.300 0.100 0.000 0.858 440 R HN 0.606 nan 8.270 nan 0.000 0.435 441 Y N 1.265 121.632 120.300 0.112 0.000 2.181 441 Y HA -0.191 4.354 4.550 -0.008 0.000 0.288 441 Y C 2.129 178.072 175.900 0.071 0.000 1.146 441 Y CA 1.627 59.787 58.100 0.101 0.000 1.164 441 Y CB 0.045 38.639 38.460 0.223 0.000 0.982 441 Y HN 0.111 nan 8.280 nan 0.000 0.515 442 Q N -0.080 119.778 119.800 0.097 0.000 2.230 442 Q HA -0.171 4.165 4.340 -0.008 0.000 0.202 442 Q C 1.970 177.931 176.000 -0.065 0.000 0.963 442 Q CA 1.584 57.381 55.803 -0.011 0.000 0.866 442 Q CB -0.058 28.733 28.738 0.087 0.000 0.931 442 Q HN 0.563 nan 8.270 nan 0.000 0.452 443 E N 0.543 120.722 120.200 -0.036 0.000 2.060 443 E HA -0.066 4.279 4.350 -0.008 0.000 0.189 443 E C 1.646 178.204 176.600 -0.070 0.000 0.974 443 E CA 1.492 57.869 56.400 -0.038 0.000 0.808 443 E CB 0.141 29.836 29.700 -0.008 0.000 0.768 443 E HN 0.211 nan 8.360 nan 0.000 0.453 444 S N -2.185 113.463 115.700 -0.086 0.000 2.549 444 S HA 0.351 4.817 4.470 -0.008 0.000 0.225 444 S C 1.615 176.124 174.600 -0.151 0.000 1.039 444 S CA 0.304 58.450 58.200 -0.089 0.000 0.942 444 S CB 0.682 63.856 63.200 -0.043 0.000 0.881 444 S HN 0.534 nan 8.310 nan 0.000 0.503 445 G N 1.127 109.753 108.800 -0.290 0.000 2.179 445 G HA2 -0.250 3.706 3.960 -0.008 0.000 0.260 445 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.260 445 G C -0.285 174.508 174.900 -0.180 0.000 0.977 445 G CA 0.278 45.105 45.100 -0.455 0.000 0.641 445 G HN 0.614 nan 8.290 nan 0.000 0.533 446 E N -0.216 119.958 120.200 -0.043 0.000 2.249 446 E HA 0.571 4.917 4.350 -0.008 0.000 0.280 446 E C 0.316 176.983 176.600 0.112 0.000 1.016 446 E CA -0.630 55.790 56.400 0.034 0.000 0.830 446 E CB 1.278 30.980 29.700 0.003 0.000 1.081 446 E HN 0.260 nan 8.360 nan 0.000 0.395 447 L N 2.555 123.774 121.223 -0.008 0.000 2.260 447 L HA 0.215 4.551 4.340 -0.008 0.000 0.289 447 L C 0.003 176.701 176.870 -0.287 0.000 1.057 447 L CA -0.228 54.473 54.840 -0.230 0.000 0.811 447 L CB 1.116 42.878 42.059 -0.495 0.000 1.184 447 L HN 0.395 nan 8.230 nan 0.000 0.429 448 S N 3.414 119.005 115.700 -0.181 0.000 2.640 448 S HA 0.458 4.924 4.470 -0.008 0.000 0.320 448 S C -0.666 173.895 174.600 -0.065 0.000 1.097 448 S CA -0.545 57.589 58.200 -0.110 0.000 1.092 448 S CB 0.259 63.468 63.200 0.014 0.000 0.988 448 S HN 0.278 nan 8.310 nan 0.000 0.470 449 Y N 2.441 122.814 120.300 0.122 0.000 2.346 449 Y HA 0.217 4.762 4.550 -0.008 0.000 0.330 449 Y C 2.037 177.994 175.900 0.094 0.000 1.178 449 Y CA -0.190 57.987 58.100 0.128 0.000 1.331 449 Y CB 0.923 39.440 38.460 0.094 0.000 1.253 449 Y HN 0.716 nan 8.280 nan 0.000 0.529 450 T N -1.430 113.281 114.554 0.262 0.000 3.054 450 T HA 0.565 4.910 4.350 -0.008 0.000 0.255 450 T C 0.502 175.272 174.700 0.116 0.000 1.035 450 T CA 0.205 62.391 62.100 0.144 0.000 0.941 450 T CB -0.230 68.693 68.868 0.091 0.000 1.026 450 T HN 0.837 nan 8.240 nan 0.000 0.533 451 G N 1.645 110.527 108.800 0.136 0.000 2.523 451 G HA2 0.580 4.535 3.960 -0.008 0.000 0.291 451 G HA3 0.580 4.535 3.960 -0.008 0.000 0.291 451 G C -3.383 171.544 174.900 0.044 0.000 1.450 451 G CA -1.184 43.962 45.100 0.078 0.000 0.790 451 G HN -0.004 nan 8.290 nan 0.000 0.496 452 P HA 0.467 nan 4.420 nan 0.000 0.274 452 P C 0.175 177.443 177.300 -0.053 0.000 1.246 452 P CA 0.003 63.086 63.100 -0.029 0.000 0.795 452 P CB 1.059 32.753 31.700 -0.011 0.000 1.006 453 A N 1.363 124.127 122.820 -0.094 0.000 2.462 453 A HA 0.327 4.643 4.320 -0.008 0.000 0.243 453 A C -0.032 177.537 177.584 -0.026 0.000 1.076 453 A CA -0.150 51.838 52.037 -0.082 0.000 0.773 453 A CB -0.280 18.657 19.000 -0.105 0.000 1.010 453 A HN 0.351 nan 8.150 nan 0.000 0.493 454 V N 5.542 125.455 119.914 -0.000 0.000 2.357 454 V HA 0.364 4.479 4.120 -0.008 0.000 0.284 454 V C -2.000 174.111 176.094 0.028 0.000 1.018 454 V CA -1.404 60.908 62.300 0.021 0.000 0.841 454 V CB 1.398 33.245 31.823 0.040 0.000 0.991 454 V HN 0.890 nan 8.190 nan 0.000 0.437 455 P HA 0.252 nan 4.420 nan 0.000 0.272 455 P C -2.628 174.696 177.300 0.040 0.000 1.230 455 P CA -1.404 61.710 63.100 0.025 0.000 0.788 455 P CB -0.043 31.667 31.700 0.016 0.000 0.949 456 P HA 0.180 nan 4.420 nan 0.000 0.271 456 P C -2.246 175.084 177.300 0.050 0.000 1.218 456 P CA -1.254 61.878 63.100 0.054 0.000 0.780 456 P CB -0.965 30.761 31.700 0.043 0.000 0.901 457 P HA 0.123 nan 4.420 nan 0.000 0.271 457 P C -2.000 175.324 177.300 0.040 0.000 1.233 457 P CA -1.422 61.714 63.100 0.060 0.000 0.789 457 P CB -0.704 31.047 31.700 0.086 0.000 0.951 458 P HA -0.143 nan 4.420 nan 0.000 0.217 458 P C 1.606 178.887 177.300 -0.030 0.000 1.148 458 P CA 1.690 64.795 63.100 0.009 0.000 0.828 458 P CB -0.292 31.416 31.700 0.014 0.000 0.783 459 S N -0.744 114.948 115.700 -0.014 0.000 2.442 459 S HA -0.128 4.337 4.470 -0.008 0.000 0.236 459 S C 1.159 175.695 174.600 -0.107 0.000 1.007 459 S CA 1.111 59.265 58.200 -0.076 0.000 0.965 459 S CB -0.600 62.612 63.200 0.020 0.000 0.773 459 S HN 0.405 nan 8.310 nan 0.000 0.504 460 E N -0.188 119.987 120.200 -0.041 0.000 2.685 460 E HA 0.165 4.511 4.350 -0.008 0.000 0.208 460 E C 0.469 177.031 176.600 -0.063 0.000 0.996 460 E CA -0.081 56.296 56.400 -0.038 0.000 1.054 460 E CB 0.428 30.149 29.700 0.035 0.000 1.075 460 E HN 0.287 nan 8.360 nan 0.000 0.460 461 K N 0.347 120.693 120.400 -0.089 0.000 2.404 461 K HA 0.105 4.420 4.320 -0.008 0.000 0.194 461 K C 0.894 177.360 176.600 -0.223 0.000 1.023 461 K CA -0.068 56.160 56.287 -0.100 0.000 1.094 461 K CB 0.953 33.443 32.500 -0.017 0.000 0.841 461 K HN 0.070 nan 8.250 nan 0.000 0.523 462 G N 0.333 108.973 108.800 -0.267 0.000 3.019 462 G HA2 0.247 4.202 3.960 -0.008 0.000 0.152 462 G HA3 0.247 4.202 3.960 -0.008 0.000 0.152 462 G C -1.339 173.270 174.900 -0.485 0.000 1.320 462 G CA -0.724 44.143 45.100 -0.389 0.000 1.013 462 G HN 0.134 nan 8.290 nan 0.000 0.593 463 W N 0.775 121.988 121.300 -0.145 0.000 2.433 463 W HA 0.635 5.291 4.660 -0.008 0.000 0.315 463 W C 0.139 176.497 176.519 -0.268 0.000 1.087 463 W CA -0.620 56.610 57.345 -0.191 0.000 1.205 463 W CB 1.664 31.021 29.460 -0.171 0.000 1.288 463 W HN -0.048 nan 8.180 nan 0.000 0.504 464 K N 1.704 121.977 120.400 -0.211 0.000 2.340 464 K HA 0.235 4.550 4.320 -0.008 0.000 0.244 464 K C -0.066 175.985 176.600 -0.913 0.000 0.973 464 K CA -0.533 55.490 56.287 -0.439 0.000 0.828 464 K CB 2.080 34.366 32.500 -0.357 0.000 1.226 464 K HN 0.593 nan 8.250 nan 0.000 0.437 465 D N -1.874 118.255 120.400 -0.451 0.000 2.502 465 D HA 0.047 4.682 4.640 -0.008 0.000 0.232 465 D C -0.456 176.093 176.300 0.416 0.000 1.137 465 D CA 0.120 54.009 54.000 -0.185 0.000 0.827 465 D CB 0.607 41.478 40.800 0.118 0.000 1.141 465 D HN 0.255 nan 8.370 nan 0.000 0.517 466 T N 0.809 115.564 114.554 0.334 0.000 2.881 466 T HA 0.559 4.904 4.350 -0.008 0.000 0.291 466 T C -1.333 173.580 174.700 0.356 0.000 0.990 466 T CA -0.496 61.870 62.100 0.443 0.000 0.976 466 T CB 1.722 70.779 68.868 0.315 0.000 0.970 466 T HN 0.099 nan 8.240 nan 0.000 0.438 467 I N 2.638 123.460 120.570 0.419 0.000 2.533 467 I HA 0.324 4.489 4.170 -0.008 0.000 0.290 467 I C -0.533 175.714 176.117 0.216 0.000 1.056 467 I CA -0.564 60.936 61.300 0.333 0.000 1.057 467 I CB 2.091 40.368 38.000 0.463 0.000 1.240 467 I HN 0.536 nan 8.210 nan 0.000 0.423 468 Q N 6.050 125.916 119.800 0.110 0.000 2.286 468 Q HA 0.495 4.831 4.340 -0.008 0.000 0.265 468 Q C -0.382 175.491 176.000 -0.211 0.000 1.080 468 Q CA -0.278 55.495 55.803 -0.050 0.000 0.906 468 Q CB 0.825 29.489 28.738 -0.123 0.000 1.227 468 Q HN 0.712 nan 8.270 nan 0.000 0.409 469 A N 4.993 127.781 122.820 -0.053 0.000 2.366 469 A HA 0.252 4.567 4.320 -0.008 0.000 0.322 469 A C -0.598 176.997 177.584 0.018 0.000 1.397 469 A CA -0.687 51.355 52.037 0.010 0.000 0.984 469 A CB 0.144 19.248 19.000 0.173 0.000 1.149 469 A HN 0.634 nan 8.150 nan 0.000 0.540 470 H N 1.430 120.601 119.070 0.167 0.000 2.679 470 H HA 0.360 4.912 4.556 -0.007 0.000 0.369 470 H C 0.949 176.356 175.328 0.132 0.000 1.178 470 H CA 0.517 56.642 56.048 0.127 0.000 1.419 470 H CB 1.085 30.906 29.762 0.097 0.000 1.458 470 H HN 0.757 nan 8.280 nan 0.000 0.605 471 A N 0.704 123.662 122.820 0.230 0.000 2.511 471 A HA 0.372 4.687 4.320 -0.008 0.000 0.242 471 A C 1.393 179.011 177.584 0.058 0.000 1.069 471 A CA 0.463 52.582 52.037 0.137 0.000 0.763 471 A CB -0.600 18.449 19.000 0.083 0.000 1.001 471 A HN 1.015 nan 8.150 nan 0.000 0.498 472 G N 1.465 110.236 108.800 -0.048 0.000 2.179 472 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.257 472 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.257 472 G C -0.118 174.635 174.900 -0.246 0.000 1.010 472 G CA 0.761 45.623 45.100 -0.397 0.000 0.736 472 G HN 0.932 nan 8.290 nan 0.000 0.513 473 E N -1.333 118.998 120.200 0.218 0.000 2.343 473 E HA 0.558 4.903 4.350 -0.008 0.000 0.270 473 E C -0.567 176.325 176.600 0.487 0.000 0.895 473 E CA -1.050 55.587 56.400 0.394 0.000 0.767 473 E CB 2.706 32.566 29.700 0.267 0.000 1.248 473 E HN 0.074 nan 8.360 nan 0.000 0.440 474 V N 2.907 123.054 119.914 0.389 0.000 2.383 474 V HA 0.220 4.336 4.120 -0.008 0.000 0.275 474 V C -0.500 175.685 176.094 0.152 0.000 1.036 474 V CA -0.587 61.826 62.300 0.188 0.000 0.889 474 V CB 0.915 32.831 31.823 0.155 0.000 0.985 474 V HN 0.435 nan 8.190 nan 0.000 0.459 475 L N 7.142 128.440 121.223 0.124 0.000 2.282 475 L HA 0.605 4.940 4.340 -0.008 0.000 0.288 475 L C 0.005 176.920 176.870 0.075 0.000 1.033 475 L CA 0.069 54.971 54.840 0.102 0.000 0.807 475 L CB 1.004 43.127 42.059 0.107 0.000 1.209 475 L HN 0.547 nan 8.230 nan 0.000 0.423 476 R N 6.755 127.290 120.500 0.059 0.000 2.387 476 R HA 0.670 5.005 4.340 -0.008 0.000 0.314 476 R C -0.820 175.497 176.300 0.027 0.000 0.958 476 R CA -0.667 55.460 56.100 0.045 0.000 0.846 476 R CB 1.522 31.844 30.300 0.036 0.000 1.147 476 R HN 0.817 nan 8.270 nan 0.000 0.447 477 I N -1.425 119.139 120.570 -0.009 0.000 2.892 477 I HA 0.848 5.014 4.170 -0.008 0.000 0.306 477 I C -0.846 175.233 176.117 -0.065 0.000 1.078 477 I CA -1.196 60.060 61.300 -0.074 0.000 1.032 477 I CB 2.477 40.252 38.000 -0.376 0.000 1.229 477 I HN 0.528 nan 8.210 nan 0.000 0.435 478 A N 3.421 126.223 122.820 -0.030 0.000 2.330 478 A HA 0.927 5.242 4.320 -0.008 0.000 0.313 478 A C -0.615 176.952 177.584 -0.029 0.000 1.124 478 A CA -0.455 51.570 52.037 -0.020 0.000 0.774 478 A CB 1.238 20.244 19.000 0.009 0.000 1.198 478 A HN 1.211 nan 8.150 nan 0.000 0.465 479 A N 1.856 124.583 122.820 -0.154 0.000 2.393 479 A HA 0.782 5.097 4.320 -0.008 0.000 0.306 479 A C -0.217 177.151 177.584 -0.360 0.000 1.050 479 A CA -0.454 51.379 52.037 -0.340 0.000 0.724 479 A CB 1.123 19.628 19.000 -0.825 0.000 1.248 479 A HN 0.730 nan 8.150 nan 0.000 0.424 480 T N 2.397 116.775 114.554 -0.293 0.000 2.733 480 T HA 0.440 4.785 4.350 -0.008 0.000 0.294 480 T C -0.751 173.759 174.700 -0.316 0.000 0.956 480 T CA 0.349 62.342 62.100 -0.179 0.000 0.987 480 T CB -0.336 68.484 68.868 -0.080 0.000 0.920 480 T HN 0.323 nan 8.240 nan 0.000 0.470 481 F N 3.335 123.245 119.950 -0.066 0.000 2.423 481 F HA 0.577 5.100 4.527 -0.008 0.000 0.356 481 F C 1.201 176.953 175.800 -0.079 0.000 1.170 481 F CA -0.007 57.944 58.000 -0.081 0.000 1.163 481 F CB 0.348 39.325 39.000 -0.039 0.000 1.318 481 F HN 0.797 nan 8.300 nan 0.000 0.569 482 G N 3.155 111.925 108.800 -0.048 0.000 2.428 482 G HA2 0.270 4.225 3.960 -0.008 0.000 0.304 482 G HA3 0.270 4.225 3.960 -0.008 0.000 0.304 482 G C -2.578 172.169 174.900 -0.256 0.000 1.303 482 G CA -0.760 44.280 45.100 -0.099 0.000 0.825 482 G HN 0.092 nan 8.290 nan 0.000 0.484 483 P HA 0.134 nan 4.420 nan 0.000 0.236 483 P C -0.331 176.831 177.300 -0.230 0.000 1.177 483 P CA 0.510 63.395 63.100 -0.359 0.000 0.773 483 P CB 0.086 31.482 31.700 -0.507 0.000 0.878 484 Y N 0.608 120.929 120.300 0.035 0.000 2.352 484 Y HA 0.339 4.885 4.550 -0.008 0.000 0.326 484 Y C 1.423 177.416 175.900 0.154 0.000 1.166 484 Y CA -1.169 56.990 58.100 0.097 0.000 1.182 484 Y CB 1.092 39.641 38.460 0.149 0.000 1.216 484 Y HN -0.150 nan 8.280 nan 0.000 0.474 485 S N 0.905 116.800 115.700 0.326 0.000 2.654 485 S HA 0.948 5.414 4.470 -0.008 0.000 0.283 485 S C 0.061 174.829 174.600 0.279 0.000 1.180 485 S CA 0.004 58.364 58.200 0.266 0.000 1.021 485 S CB 1.715 65.010 63.200 0.159 0.000 1.018 485 S HN 1.247 nan 8.310 nan 0.000 0.532 486 G N 0.638 109.586 108.800 0.248 0.000 2.350 486 G HA2 0.333 4.289 3.960 -0.008 0.000 0.282 486 G HA3 0.333 4.289 3.960 -0.008 0.000 0.282 486 G C -1.587 173.323 174.900 0.016 0.000 1.314 486 G CA -1.070 44.070 45.100 0.067 0.000 0.915 486 G HN 0.850 nan 8.290 nan 0.000 0.499 487 R N 0.146 120.501 120.500 -0.242 0.000 2.198 487 R HA 0.742 5.077 4.340 -0.008 0.000 0.339 487 R C -1.134 174.936 176.300 -0.384 0.000 1.020 487 R CA -0.474 55.488 56.100 -0.230 0.000 0.864 487 R CB -0.348 29.758 30.300 -0.324 0.000 1.105 487 R HN 0.523 nan 8.270 nan 0.000 0.463 488 Y N 1.739 122.123 120.300 0.140 0.000 2.968 488 Y HA 0.695 5.241 4.550 -0.008 0.000 0.316 488 Y C -0.272 175.765 175.900 0.230 0.000 1.359 488 Y CA -0.864 57.362 58.100 0.211 0.000 1.107 488 Y CB 1.426 40.023 38.460 0.228 0.000 1.374 488 Y HN 0.174 nan 8.280 nan 0.000 0.621 489 V N 0.034 120.091 119.914 0.239 0.000 3.078 489 V HA 0.431 4.547 4.120 -0.008 0.000 0.311 489 V C -1.545 174.724 176.094 0.291 0.000 1.138 489 V CA -1.014 61.370 62.300 0.141 0.000 1.007 489 V CB 2.481 34.158 31.823 -0.242 0.000 1.045 489 V HN 0.809 nan 8.190 nan 0.000 0.432 490 W N 3.103 124.538 121.300 0.224 0.000 3.127 490 W HA 0.894 5.549 4.660 -0.008 0.000 0.330 490 W C -1.421 175.310 176.519 0.353 0.000 1.187 490 W CA -0.770 56.727 57.345 0.252 0.000 1.198 490 W CB 1.310 30.970 29.460 0.334 0.000 1.408 490 W HN 0.949 nan 8.180 nan 0.000 0.529 491 H N 0.057 119.241 119.070 0.191 0.000 2.950 491 H HA 0.394 4.946 4.556 -0.008 0.000 0.307 491 H C -1.469 173.990 175.328 0.219 0.000 1.403 491 H CA -0.968 55.081 56.048 0.002 0.000 1.145 491 H CB 0.878 30.652 29.762 0.020 0.000 1.844 491 H HN 0.712 nan 8.280 nan 0.000 0.515 492 C N 1.779 121.236 119.300 0.261 0.000 2.637 492 C HA 0.144 4.600 4.460 -0.008 0.000 0.418 492 C C 1.144 176.415 174.990 0.467 0.000 1.319 492 C CA -0.035 59.191 59.018 0.347 0.000 1.949 492 C CB -0.681 27.273 27.740 0.357 0.000 2.639 492 C HN 0.994 nan 8.230 nan 0.000 0.594 493 H N 4.051 123.334 119.070 0.355 0.000 2.517 493 H HA 0.323 4.874 4.556 -0.008 0.000 0.282 493 H C 0.344 175.801 175.328 0.215 0.000 1.023 493 H CA 0.154 56.419 56.048 0.363 0.000 1.169 493 H CB 0.023 29.995 29.762 0.350 0.000 1.454 493 H HN 0.652 nan 8.280 nan 0.000 0.556 494 I N 2.364 123.076 120.570 0.236 0.000 2.421 494 I HA -0.095 4.070 4.170 -0.008 0.000 0.291 494 I C 1.420 177.546 176.117 0.015 0.000 1.089 494 I CA -0.043 61.270 61.300 0.022 0.000 1.354 494 I CB 1.127 38.919 38.000 -0.347 0.000 1.413 494 I HN 0.127 nan 8.210 nan 0.000 0.513 495 L N 4.910 126.148 121.223 0.026 0.000 2.141 495 L HA -0.166 4.169 4.340 -0.008 0.000 0.209 495 L C 1.966 178.830 176.870 -0.011 0.000 1.094 495 L CA 1.154 55.978 54.840 -0.027 0.000 0.763 495 L CB -0.406 41.628 42.059 -0.041 0.000 0.908 495 L HN 0.606 nan 8.230 nan 0.000 0.437 496 E N -0.661 119.555 120.200 0.026 0.000 2.204 496 E HA -0.160 4.185 4.350 -0.008 0.000 0.194 496 E C 1.968 178.709 176.600 0.234 0.000 0.989 496 E CA 1.024 57.484 56.400 0.100 0.000 0.824 496 E CB -0.147 29.626 29.700 0.121 0.000 0.756 496 E HN 0.584 nan 8.360 nan 0.000 0.477 497 H N -0.702 118.425 119.070 0.095 0.000 2.355 497 H HA 0.037 4.588 4.556 -0.008 0.000 0.303 497 H C 2.018 177.376 175.328 0.050 0.000 1.061 497 H CA 0.781 56.889 56.048 0.100 0.000 1.368 497 H CB 0.191 30.049 29.762 0.160 0.000 1.412 497 H HN 0.153 nan 8.280 nan 0.000 0.523 498 E N 1.085 121.375 120.200 0.151 0.000 2.097 498 E HA -0.227 4.119 4.350 -0.008 0.000 0.196 498 E C 1.162 177.716 176.600 -0.078 0.000 1.000 498 E CA 1.623 58.020 56.400 -0.005 0.000 0.804 498 E CB 0.077 29.700 29.700 -0.128 0.000 0.740 498 E HN 0.384 nan 8.360 nan 0.000 0.454 499 D N -1.237 119.132 120.400 -0.050 0.000 2.312 499 D HA -0.086 4.550 4.640 -0.008 0.000 0.211 499 D C -0.389 175.972 176.300 0.101 0.000 0.964 499 D CA 0.798 54.757 54.000 -0.067 0.000 0.877 499 D CB 0.256 40.995 40.800 -0.102 0.000 0.924 499 D HN 0.188 nan 8.370 nan 0.000 0.515 500 Y N 0.383 120.663 120.300 -0.033 0.000 2.532 500 Y HA 0.213 4.758 4.550 -0.008 0.000 0.318 500 Y C -1.306 174.601 175.900 0.012 0.000 1.138 500 Y CA -1.153 56.948 58.100 0.001 0.000 1.306 500 Y CB 0.586 39.053 38.460 0.012 0.000 1.106 500 Y HN -0.320 nan 8.280 nan 0.000 0.588 501 D N 3.617 123.950 120.400 -0.112 0.000 2.997 501 D HA 0.170 4.805 4.640 -0.008 0.000 0.362 501 D C -0.365 175.909 176.300 -0.044 0.000 1.298 501 D CA 0.030 54.013 54.000 -0.028 0.000 0.756 501 D CB 0.155 40.931 40.800 -0.041 0.000 1.216 501 D HN 0.500 nan 8.370 nan 0.000 0.496 502 M N 1.719 121.297 119.600 -0.035 0.000 3.709 502 M HA 0.326 4.801 4.480 -0.008 0.000 0.202 502 M C -0.801 175.453 176.300 -0.077 0.000 1.360 502 M CA 0.173 55.434 55.300 -0.065 0.000 1.600 502 M CB -0.259 32.334 32.600 -0.011 0.000 1.061 502 M HN 0.231 nan 8.290 nan 0.000 0.575 503 M N 1.031 120.581 119.600 -0.083 0.000 2.371 503 M HA 0.517 4.993 4.480 -0.008 0.000 0.287 503 M C -1.778 174.585 176.300 0.105 0.000 1.149 503 M CA -0.620 54.651 55.300 -0.050 0.000 0.929 503 M CB 1.759 34.284 32.600 -0.125 0.000 1.683 503 M HN 0.148 nan 8.290 nan 0.000 0.470 504 R N 3.905 124.397 120.500 -0.012 0.000 2.725 504 R HA 0.652 4.988 4.340 -0.008 0.000 0.277 504 R C -2.911 173.500 176.300 0.186 0.000 0.987 504 R CA -1.675 54.455 56.100 0.049 0.000 0.901 504 R CB 2.202 32.427 30.300 -0.125 0.000 1.207 504 R HN 0.448 nan 8.270 nan 0.000 0.463 505 P HA 0.159 nan 4.420 nan 0.000 0.272 505 P C -0.663 176.795 177.300 0.264 0.000 1.223 505 P CA -0.207 62.930 63.100 0.061 0.000 0.784 505 P CB 0.907 32.481 31.700 -0.210 0.000 0.923 506 M N 2.068 121.859 119.600 0.319 0.000 2.106 506 M HA 0.262 4.737 4.480 -0.008 0.000 0.288 506 M C -1.388 175.064 176.300 0.253 0.000 0.941 506 M CA -0.467 55.034 55.300 0.336 0.000 0.934 506 M CB 1.175 34.059 32.600 0.474 0.000 1.551 506 M HN 0.080 nan 8.290 nan 0.000 0.437 507 D N 6.046 126.534 120.400 0.147 0.000 2.359 507 D HA 0.377 5.012 4.640 -0.008 0.000 0.230 507 D C -0.483 175.877 176.300 0.099 0.000 1.118 507 D CA 0.088 54.157 54.000 0.115 0.000 0.844 507 D CB 1.214 42.047 40.800 0.054 0.000 1.059 507 D HN 0.626 nan 8.370 nan 0.000 0.493 508 I N 2.722 123.398 120.570 0.178 0.000 2.322 508 I HA 0.063 4.228 4.170 -0.008 0.000 0.292 508 I C 1.057 177.243 176.117 0.115 0.000 1.060 508 I CA -0.290 61.095 61.300 0.141 0.000 1.309 508 I CB 0.655 38.798 38.000 0.238 0.000 1.415 508 I HN 0.191 nan 8.210 nan 0.000 0.492 509 T N 1.464 116.055 114.554 0.060 0.000 2.907 509 T HA 0.513 4.858 4.350 -0.008 0.000 0.284 509 T C -0.601 174.130 174.700 0.052 0.000 1.004 509 T CA -0.963 61.166 62.100 0.048 0.000 1.063 509 T CB 1.628 70.509 68.868 0.022 0.000 0.992 509 T HN 0.541 nan 8.240 nan 0.000 0.483 510 D N 1.134 121.563 120.400 0.049 0.000 2.362 510 D HA 0.624 5.259 4.640 -0.008 0.000 0.247 510 D C -2.199 174.120 176.300 0.032 0.000 1.050 510 D CA -1.617 52.411 54.000 0.046 0.000 0.839 510 D CB 0.101 40.933 40.800 0.055 0.000 1.283 510 D HN 0.418 nan 8.370 nan 0.000 0.477 511 P HA 0.000 nan 4.420 nan 0.000 0.216 511 P CA 0.000 63.113 63.100 0.021 0.000 0.800 511 P CB 0.000 31.712 31.700 0.021 0.000 0.726