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 1w8e_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEECTHQLHR DLPPTRLWGY DATA SEQUENCE NGLFPGPTIE VKRNENVYVK WMNNLPSTHF LPIDHTIHHX 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 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.103 62.100 0.006 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 L N 2.382 123.616 121.223 0.018 0.000 2.525 3 L HA 0.190 4.530 4.340 0.000 0.000 0.278 3 L C 1.135 178.011 176.870 0.010 0.000 1.218 3 L CA 0.080 54.849 54.840 -0.118 0.000 0.878 3 L CB 0.214 42.011 42.059 -0.437 0.000 1.127 3 L HN 0.657 nan 8.230 nan 0.000 0.492 4 E N 3.952 124.182 120.200 0.050 0.000 2.324 4 E HA 0.070 4.420 4.350 0.000 0.000 0.271 4 E C -0.597 176.091 176.600 0.147 0.000 1.028 4 E CA -0.459 55.985 56.400 0.074 0.000 0.890 4 E CB 0.643 30.410 29.700 0.112 0.000 1.004 4 E HN 0.370 nan 8.360 nan 0.000 0.431 5 K N 3.655 123.935 120.400 -0.200 0.000 2.270 5 K HA 0.112 4.433 4.320 0.000 0.000 0.276 5 K C -0.294 176.114 176.600 -0.320 0.000 1.023 5 K CA -0.087 55.887 56.287 -0.522 0.000 0.955 5 K CB 0.375 31.937 32.500 -1.564 0.000 0.975 5 K HN 0.625 nan 8.250 nan 0.000 0.471 6 F N -0.270 119.811 119.950 0.219 0.000 3.056 6 F HA -0.219 4.308 4.527 0.000 0.000 0.301 6 F C 0.840 176.779 175.800 0.231 0.000 0.907 6 F CA -0.158 57.962 58.000 0.200 0.000 1.113 6 F CB -2.070 36.986 39.000 0.093 0.000 1.123 6 F HN 0.372 nan 8.300 nan 0.000 0.661 7 V N -4.730 115.382 119.914 0.329 0.000 3.605 7 V HA 0.320 4.441 4.120 0.000 0.000 0.284 7 V C 0.556 176.791 176.094 0.236 0.000 1.386 7 V CA 0.397 62.834 62.300 0.229 0.000 1.053 7 V CB 0.761 32.629 31.823 0.074 0.000 0.857 7 V HN 0.257 nan 8.190 nan 0.000 0.436 8 D N 2.024 122.508 120.400 0.140 0.000 2.375 8 D HA 0.656 5.296 4.640 0.000 0.000 0.247 8 D C -0.019 176.027 176.300 -0.422 0.000 1.061 8 D CA 0.157 54.116 54.000 -0.069 0.000 0.834 8 D CB 2.456 43.185 40.800 -0.119 0.000 1.247 8 D HN 0.421 nan 8.370 nan 0.000 0.489 9 A N 2.034 124.455 122.820 -0.666 0.000 2.462 9 A HA 0.146 4.466 4.320 0.000 0.000 0.243 9 A C 0.254 177.556 177.584 -0.470 0.000 1.076 9 A CA -0.355 51.093 52.037 -0.983 0.000 0.773 9 A CB 0.221 18.901 19.000 -0.534 0.000 1.010 9 A HN 0.587 nan 8.150 nan 0.000 0.493 10 L N 4.641 125.620 121.223 -0.407 0.000 2.615 10 L HA 0.241 4.581 4.340 0.000 0.000 0.271 10 L C -2.015 174.764 176.870 -0.151 0.000 1.183 10 L CA -0.727 53.983 54.840 -0.216 0.000 0.933 10 L CB -0.086 41.878 42.059 -0.157 0.000 1.199 10 L HN 0.433 nan 8.230 nan 0.000 0.487 11 P HA 0.175 nan 4.420 nan 0.000 0.271 11 P C -0.991 176.267 177.300 -0.070 0.000 1.216 11 P CA -0.099 62.941 63.100 -0.101 0.000 0.776 11 P CB 0.522 32.151 31.700 -0.120 0.000 0.881 12 I N 4.368 124.913 120.570 -0.040 0.000 2.330 12 I HA 0.260 4.430 4.170 0.000 0.000 0.286 12 I C -2.095 174.012 176.117 -0.016 0.000 1.025 12 I CA -2.958 58.334 61.300 -0.013 0.000 1.197 12 I CB 0.428 38.434 38.000 0.009 0.000 1.358 12 I HN 0.157 nan 8.210 nan 0.000 0.467 13 P HA 0.069 nan 4.420 nan 0.000 0.264 13 P C -0.319 176.992 177.300 0.018 0.000 1.193 13 P CA -0.022 63.075 63.100 -0.005 0.000 0.763 13 P CB 0.527 32.228 31.700 0.002 0.000 0.810 14 D N 1.244 121.658 120.400 0.024 0.000 2.400 14 D HA 0.026 4.667 4.640 0.000 0.000 0.238 14 D C 0.259 176.585 176.300 0.043 0.000 1.157 14 D CA 0.615 54.634 54.000 0.032 0.000 0.889 14 D CB 0.194 41.016 40.800 0.037 0.000 1.199 14 D HN 0.213 nan 8.370 nan 0.000 0.436 15 T N 1.872 116.450 114.554 0.040 0.000 2.794 15 T HA 0.167 4.517 4.350 0.000 0.000 0.296 15 T C 0.399 175.129 174.700 0.051 0.000 0.949 15 T CA -0.663 61.462 62.100 0.040 0.000 1.101 15 T CB 0.451 69.343 68.868 0.040 0.000 0.905 15 T HN 0.125 nan 8.240 nan 0.000 0.516 16 L N 4.922 126.165 121.223 0.033 0.000 2.540 16 L HA 0.146 4.487 4.340 0.000 0.000 0.276 16 L C 0.159 177.143 176.870 0.190 0.000 1.212 16 L CA 0.365 55.241 54.840 0.060 0.000 0.893 16 L CB 0.092 42.100 42.059 -0.085 0.000 1.138 16 L HN 0.343 nan 8.230 nan 0.000 0.491 17 K N 6.407 126.915 120.400 0.180 0.000 2.172 17 K HA 0.456 4.776 4.320 0.000 0.000 0.276 17 K C -2.274 174.416 176.600 0.151 0.000 1.013 17 K CA -2.137 54.246 56.287 0.160 0.000 0.913 17 K CB 0.415 32.961 32.500 0.075 0.000 1.055 17 K HN 0.402 nan 8.250 nan 0.000 0.461 18 P HA 0.066 nan 4.420 nan 0.000 0.272 18 P C 0.875 178.070 177.300 -0.176 0.000 1.223 18 P CA -0.359 62.465 63.100 -0.460 0.000 0.784 18 P CB 0.614 31.963 31.700 -0.585 0.000 0.923 19 V N 0.347 120.165 119.914 -0.160 0.000 2.453 19 V HA -0.101 4.019 4.120 0.000 0.000 0.247 19 V C 0.941 177.056 176.094 0.036 0.000 1.048 19 V CA 1.727 64.021 62.300 -0.009 0.000 1.049 19 V CB -0.528 31.328 31.823 0.055 0.000 0.672 19 V HN 0.555 nan 8.190 nan 0.000 0.457 20 Q N -0.286 119.543 119.800 0.048 0.000 2.359 20 Q HA 0.578 4.918 4.340 0.000 0.000 0.274 20 Q C -1.126 174.853 176.000 -0.034 0.000 1.074 20 Q CA -0.201 55.617 55.803 0.025 0.000 0.810 20 Q CB 2.987 31.756 28.738 0.051 0.000 1.342 20 Q HN 0.484 nan 8.270 nan 0.000 0.427 21 Q N 0.902 120.678 119.800 -0.040 0.000 2.345 21 Q HA 0.643 4.983 4.340 0.000 0.000 0.275 21 Q C -1.422 174.568 176.000 -0.017 0.000 1.063 21 Q CA -0.206 55.572 55.803 -0.041 0.000 0.819 21 Q CB 2.127 30.824 28.738 -0.068 0.000 1.356 21 Q HN 0.844 nan 8.270 nan 0.000 0.418 22 S N 1.600 117.299 115.700 -0.001 0.000 2.794 22 S HA 0.479 4.949 4.470 0.000 0.000 0.299 22 S C 0.161 174.771 174.600 0.017 0.000 1.179 22 S CA -0.847 57.354 58.200 0.003 0.000 0.838 22 S CB 1.268 64.467 63.200 -0.002 0.000 1.206 22 S HN 0.656 nan 8.310 nan 0.000 0.523 23 K N 0.327 120.738 120.400 0.017 0.000 2.283 23 K HA 0.001 4.322 4.320 0.000 0.000 0.202 23 K C 0.915 177.539 176.600 0.040 0.000 1.048 23 K CA 1.334 57.637 56.287 0.026 0.000 0.948 23 K CB -0.220 32.292 32.500 0.020 0.000 0.742 23 K HN 0.585 nan 8.250 nan 0.000 0.458 24 E N 0.372 120.595 120.200 0.040 0.000 2.400 24 E HA 0.063 4.413 4.350 0.000 0.000 0.195 24 E C 0.085 176.740 176.600 0.092 0.000 1.012 24 E CA 0.378 56.812 56.400 0.057 0.000 0.875 24 E CB 0.471 30.194 29.700 0.040 0.000 0.859 24 E HN 0.046 nan 8.360 nan 0.000 0.498 25 K N -0.321 120.132 120.400 0.089 0.000 2.557 25 K HA 0.340 4.661 4.320 0.000 0.000 0.261 25 K C -1.546 175.123 176.600 0.116 0.000 0.932 25 K CA -0.431 55.943 56.287 0.145 0.000 0.829 25 K CB 1.763 34.342 32.500 0.131 0.000 1.358 25 K HN -0.142 nan 8.250 nan 0.000 0.430 26 T N 2.776 117.427 114.554 0.161 0.000 2.824 26 T HA 0.316 4.667 4.350 0.000 0.000 0.282 26 T C -1.734 173.037 174.700 0.117 0.000 0.993 26 T CA -0.454 61.677 62.100 0.051 0.000 0.967 26 T CB 0.577 69.444 68.868 -0.001 0.000 0.960 26 T HN 0.454 nan 8.240 nan 0.000 0.441 27 Y N 3.371 123.561 120.300 -0.183 0.000 2.331 27 Y HA 0.610 5.161 4.550 0.000 0.000 0.334 27 Y C -1.831 173.910 175.900 -0.264 0.000 0.960 27 Y CA -1.345 56.689 58.100 -0.111 0.000 1.130 27 Y CB 0.774 39.184 38.460 -0.085 0.000 1.164 27 Y HN 0.618 nan 8.280 nan 0.000 0.458 28 Y N 3.005 122.918 120.300 -0.644 0.000 2.549 28 Y HA 0.570 5.121 4.550 0.000 0.000 0.339 28 Y C -0.405 174.997 175.900 -0.831 0.000 1.053 28 Y CA -1.066 56.668 58.100 -0.610 0.000 1.105 28 Y CB 1.988 40.205 38.460 -0.404 0.000 1.258 28 Y HN 0.493 nan 8.280 nan 0.000 0.478 29 E N 1.247 121.244 120.200 -0.338 0.000 2.224 29 E HA 0.623 4.973 4.350 0.000 0.000 0.265 29 E C -1.675 174.848 176.600 -0.130 0.000 0.878 29 E CA -0.763 55.483 56.400 -0.257 0.000 0.759 29 E CB 2.577 32.193 29.700 -0.139 0.000 1.164 29 E HN 0.262 nan 8.360 nan 0.000 0.414 30 V N 2.445 122.292 119.914 -0.112 0.000 2.531 30 V HA 0.379 4.500 4.120 0.000 0.000 0.301 30 V C -0.450 175.783 176.094 0.232 0.000 1.034 30 V CA -0.699 61.642 62.300 0.070 0.000 0.865 30 V CB 2.076 33.935 31.823 0.060 0.000 0.995 30 V HN 0.683 nan 8.190 nan 0.000 0.424 31 T N 5.973 120.665 114.554 0.231 0.000 2.770 31 T HA 0.547 4.897 4.350 0.000 0.000 0.283 31 T C -0.052 174.780 174.700 0.220 0.000 0.988 31 T CA -0.442 61.779 62.100 0.202 0.000 0.957 31 T CB 1.099 70.034 68.868 0.112 0.000 0.930 31 T HN 0.511 nan 8.240 nan 0.000 0.443 32 M N 3.247 122.959 119.600 0.188 0.000 2.217 32 M HA 0.286 4.766 4.480 0.000 0.000 0.352 32 M C 0.335 176.578 176.300 -0.096 0.000 1.376 32 M CA 0.467 55.783 55.300 0.025 0.000 1.107 32 M CB 0.181 32.732 32.600 -0.081 0.000 1.723 32 M HN 0.538 nan 8.290 nan 0.000 0.461 33 E N 1.452 121.596 120.200 -0.093 0.000 2.314 33 E HA 0.226 4.576 4.350 0.000 0.000 0.272 33 E C -1.386 175.151 176.600 -0.105 0.000 0.884 33 E CA -0.705 55.631 56.400 -0.107 0.000 0.753 33 E CB 2.226 31.923 29.700 -0.005 0.000 1.213 33 E HN 0.572 nan 8.360 nan 0.000 0.432 34 E N 2.070 122.187 120.200 -0.139 0.000 2.344 34 E HA 0.248 4.598 4.350 0.000 0.000 0.270 34 E C -0.912 175.688 176.600 -0.000 0.000 1.021 34 E CA -0.287 56.134 56.400 0.036 0.000 0.887 34 E CB 0.313 30.051 29.700 0.063 0.000 0.997 34 E HN 0.585 nan 8.360 nan 0.000 0.429 35 C N 1.385 120.681 119.300 -0.006 0.000 3.323 35 C HA 0.816 5.276 4.460 0.000 0.000 0.324 35 C C -0.375 174.499 174.990 -0.193 0.000 1.428 35 C CA -0.725 58.234 59.018 -0.099 0.000 1.368 35 C CB 0.989 28.707 27.740 -0.036 0.000 1.731 35 C HN 0.754 nan 8.230 nan 0.000 0.455 36 T N -1.033 113.315 114.554 -0.344 0.000 2.841 36 T HA 0.803 5.153 4.350 0.000 0.000 0.283 36 T C -1.149 173.243 174.700 -0.514 0.000 1.000 36 T CA -0.202 61.720 62.100 -0.296 0.000 0.977 36 T CB 1.185 69.950 68.868 -0.171 0.000 0.979 36 T HN 0.924 nan 8.240 nan 0.000 0.446 37 H N 1.002 120.087 119.070 0.026 0.000 2.894 37 H HA 0.355 4.912 4.556 0.000 0.000 0.367 37 H C -0.863 174.495 175.328 0.050 0.000 1.144 37 H CA -0.652 55.428 56.048 0.054 0.000 1.180 37 H CB 2.318 32.144 29.762 0.106 0.000 1.758 37 H HN 0.790 nan 8.280 nan 0.000 0.541 38 Q N 2.494 122.396 119.800 0.171 0.000 2.296 38 Q HA 0.180 4.520 4.340 0.000 0.000 0.262 38 Q C 0.165 176.241 176.000 0.127 0.000 0.981 38 Q CA -0.237 55.636 55.803 0.116 0.000 0.905 38 Q CB 0.633 29.420 28.738 0.081 0.000 1.186 38 Q HN 0.626 nan 8.270 nan 0.000 0.399 39 L N 3.009 124.307 121.223 0.125 0.000 2.554 39 L HA 0.247 4.587 4.340 0.000 0.000 0.225 39 L C 0.589 177.544 176.870 0.142 0.000 1.104 39 L CA -0.010 54.906 54.840 0.126 0.000 0.866 39 L CB 0.157 42.287 42.059 0.118 0.000 1.047 39 L HN 0.668 nan 8.230 nan 0.000 0.468 40 H N -0.900 118.187 119.070 0.028 0.000 3.079 40 H HA 0.152 4.708 4.556 0.000 0.000 0.356 40 H C 0.246 175.598 175.328 0.041 0.000 1.221 40 H CA -0.577 55.489 56.048 0.030 0.000 1.185 40 H CB 1.809 31.586 29.762 0.025 0.000 1.882 40 H HN -0.150 nan 8.280 nan 0.000 0.543 41 R N 1.237 121.487 120.500 -0.416 0.000 2.134 41 R HA -0.159 4.181 4.340 0.000 0.000 0.248 41 R C -0.056 176.284 176.300 0.067 0.000 1.143 41 R CA 2.422 58.419 56.100 -0.171 0.000 0.957 41 R CB 0.005 30.155 30.300 -0.250 0.000 0.867 41 R HN 0.520 nan 8.270 nan 0.000 0.441 42 D N -0.061 120.538 120.400 0.330 0.000 2.325 42 D HA 0.124 4.764 4.640 0.000 0.000 0.225 42 D C -0.085 176.323 176.300 0.179 0.000 1.096 42 D CA 0.322 54.475 54.000 0.255 0.000 0.844 42 D CB 0.208 41.164 40.800 0.261 0.000 0.925 42 D HN 0.216 nan 8.370 nan 0.000 0.513 43 L N 0.855 122.183 121.223 0.174 0.000 2.342 43 L HA 0.406 4.747 4.340 0.000 0.000 0.271 43 L C -2.295 174.619 176.870 0.073 0.000 1.008 43 L CA -2.146 52.757 54.840 0.104 0.000 0.818 43 L CB 2.098 44.219 42.059 0.104 0.000 1.296 43 L HN -0.327 nan 8.230 nan 0.000 0.427 44 P HA 0.147 nan 4.420 nan 0.000 0.269 44 P C -2.541 174.779 177.300 0.033 0.000 1.215 44 P CA -1.111 62.009 63.100 0.034 0.000 0.780 44 P CB -0.308 31.405 31.700 0.022 0.000 0.898 45 P HA 0.019 nan 4.420 nan 0.000 0.265 45 P C -0.401 176.897 177.300 -0.004 0.000 1.187 45 P CA 0.667 63.776 63.100 0.015 0.000 0.766 45 P CB 0.050 31.743 31.700 -0.011 0.000 0.820 46 T N 3.847 118.403 114.554 0.003 0.000 2.795 46 T HA 0.245 4.596 4.350 0.000 0.000 0.282 46 T C 0.204 174.850 174.700 -0.090 0.000 0.980 46 T CA -0.625 61.458 62.100 -0.028 0.000 1.012 46 T CB 0.579 69.445 68.868 -0.003 0.000 0.936 46 T HN 0.256 nan 8.240 nan 0.000 0.457 47 R N 3.874 124.275 120.500 -0.165 0.000 2.401 47 R HA 0.396 4.736 4.340 0.000 0.000 0.299 47 R C -1.181 174.874 176.300 -0.407 0.000 1.064 47 R CA 0.100 56.019 56.100 -0.302 0.000 1.000 47 R CB -0.151 29.903 30.300 -0.411 0.000 0.973 47 R HN 0.596 nan 8.270 nan 0.000 0.438 48 L N 3.760 124.814 121.223 -0.282 0.000 2.409 48 L HA 0.498 4.838 4.340 0.000 0.000 0.255 48 L C -1.155 175.786 176.870 0.118 0.000 1.027 48 L CA -1.073 53.680 54.840 -0.144 0.000 0.834 48 L CB 1.895 43.909 42.059 -0.075 0.000 1.426 48 L HN 0.487 nan 8.230 nan 0.000 0.411 49 W N 0.864 122.131 121.300 -0.056 0.000 2.376 49 W HA 0.707 5.367 4.660 0.000 0.000 0.312 49 W C 0.230 176.702 176.519 -0.079 0.000 1.060 49 W CA -1.259 56.050 57.345 -0.060 0.000 1.221 49 W CB 1.580 31.021 29.460 -0.032 0.000 1.281 49 W HN 0.413 nan 8.180 nan 0.000 0.456 50 G N 2.390 111.272 108.800 0.137 0.000 2.591 50 G HA2 0.510 4.470 3.960 0.000 0.000 0.306 50 G HA3 0.510 4.470 3.960 0.000 0.000 0.306 50 G C -2.012 172.946 174.900 0.096 0.000 1.334 50 G CA -0.749 44.435 45.100 0.141 0.000 0.981 50 G HN 0.148 nan 8.290 nan 0.000 0.491 51 Y N 1.499 121.972 120.300 0.288 0.000 2.569 51 Y HA 0.086 4.636 4.550 0.000 0.000 0.332 51 Y C 1.255 177.311 175.900 0.261 0.000 1.120 51 Y CA 0.082 58.373 58.100 0.319 0.000 1.416 51 Y CB 0.585 39.342 38.460 0.494 0.000 1.210 51 Y HN 0.608 nan 8.280 nan 0.000 0.528 52 N N 1.999 120.916 118.700 0.361 0.000 2.708 52 N HA -0.197 4.543 4.740 0.000 0.000 0.249 52 N C 0.948 176.581 175.510 0.206 0.000 1.097 52 N CA 1.404 54.596 53.050 0.236 0.000 0.710 52 N CB -1.222 37.392 38.487 0.211 0.000 1.032 52 N HN 1.124 nan 8.380 nan 0.000 0.551 53 G N -1.522 107.400 108.800 0.204 0.000 2.179 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 53 G C -0.117 174.996 174.900 0.355 0.000 1.010 53 G CA 0.724 45.954 45.100 0.217 0.000 0.736 53 G HN 0.470 nan 8.290 nan 0.000 0.513 54 L N -1.166 120.237 121.223 0.300 0.000 2.362 54 L HA 0.829 5.169 4.340 0.000 0.000 0.271 54 L C -0.487 176.526 176.870 0.238 0.000 1.002 54 L CA -1.345 53.613 54.840 0.197 0.000 0.818 54 L CB 1.974 44.114 42.059 0.134 0.000 1.298 54 L HN 0.073 nan 8.230 nan 0.000 0.420 55 F N 4.185 124.072 119.950 -0.105 0.000 2.553 55 F HA 0.646 5.174 4.527 0.000 0.000 0.335 55 F C -2.502 173.248 175.800 -0.082 0.000 1.148 55 F CA -2.339 55.639 58.000 -0.037 0.000 0.963 55 F CB 1.313 40.319 39.000 0.010 0.000 1.217 55 F HN 0.182 nan 8.300 nan 0.000 0.441 56 P HA 0.294 nan 4.420 nan 0.000 0.274 56 P C 0.090 177.439 177.300 0.081 0.000 1.260 56 P CA -0.239 62.752 63.100 -0.183 0.000 0.793 56 P CB 0.515 32.089 31.700 -0.211 0.000 1.048 57 G N 0.625 109.573 108.800 0.246 0.000 2.699 57 G HA2 0.262 4.222 3.960 0.000 0.000 0.246 57 G HA3 0.262 4.222 3.960 0.000 0.000 0.246 57 G C -2.299 172.764 174.900 0.273 0.000 1.219 57 G CA -0.776 44.555 45.100 0.386 0.000 0.866 57 G HN 0.390 nan 8.290 nan 0.000 0.572 58 P HA 0.104 nan 4.420 nan 0.000 0.269 58 P C 0.041 177.477 177.300 0.226 0.000 1.209 58 P CA 0.066 63.284 63.100 0.197 0.000 0.776 58 P CB 0.465 32.257 31.700 0.154 0.000 0.876 59 T N 3.541 118.173 114.554 0.130 0.000 2.794 59 T HA 0.323 4.673 4.350 0.000 0.000 0.296 59 T C 0.574 175.291 174.700 0.027 0.000 0.949 59 T CA 0.005 62.174 62.100 0.116 0.000 1.101 59 T CB -0.243 68.667 68.868 0.069 0.000 0.905 59 T HN 0.192 nan 8.240 nan 0.000 0.516 60 I N 3.584 124.141 120.570 -0.021 0.000 2.359 60 I HA 0.344 4.514 4.170 0.000 0.000 0.294 60 I C 0.469 176.349 176.117 -0.396 0.000 0.987 60 I CA -0.515 60.596 61.300 -0.316 0.000 1.225 60 I CB 1.203 38.898 38.000 -0.508 0.000 1.366 60 I HN 0.526 nan 8.210 nan 0.000 0.466 61 E N 5.980 126.006 120.200 -0.290 0.000 2.199 61 E HA 0.583 4.933 4.350 0.000 0.000 0.265 61 E C -1.164 175.347 176.600 -0.147 0.000 0.882 61 E CA -0.647 55.633 56.400 -0.200 0.000 0.759 61 E CB 2.921 32.658 29.700 0.062 0.000 1.148 61 E HN 0.456 nan 8.360 nan 0.000 0.412 62 V N -0.454 119.340 119.914 -0.201 0.000 3.130 62 V HA 0.589 4.709 4.120 0.000 0.000 0.310 62 V C -0.886 175.222 176.094 0.023 0.000 1.158 62 V CA -1.130 61.131 62.300 -0.064 0.000 1.029 62 V CB 2.018 33.775 31.823 -0.111 0.000 1.057 62 V HN 0.492 nan 8.190 nan 0.000 0.436 63 K N 1.176 121.621 120.400 0.075 0.000 2.098 63 K HA 0.524 4.844 4.320 0.000 0.000 0.258 63 K C -0.047 176.594 176.600 0.069 0.000 0.973 63 K CA -0.776 55.565 56.287 0.089 0.000 0.898 63 K CB 1.440 33.989 32.500 0.082 0.000 1.057 63 K HN 0.801 nan 8.250 nan 0.000 0.447 64 R N 2.075 122.613 120.500 0.062 0.000 2.583 64 R HA -0.156 4.184 4.340 0.000 0.000 0.274 64 R C -0.294 176.035 176.300 0.049 0.000 0.998 64 R CA 0.677 56.806 56.100 0.047 0.000 1.081 64 R CB -0.007 30.313 30.300 0.033 0.000 0.940 64 R HN 0.729 nan 8.270 nan 0.000 0.413 65 N N 0.619 119.348 118.700 0.048 0.000 2.863 65 N HA -0.245 4.495 4.740 0.000 0.000 0.245 65 N C -0.717 174.833 175.510 0.068 0.000 1.001 65 N CA 1.548 54.628 53.050 0.050 0.000 0.901 65 N CB -1.003 37.507 38.487 0.039 0.000 1.124 65 N HN 0.801 nan 8.380 nan 0.000 0.582 66 E N 1.031 121.279 120.200 0.081 0.000 2.360 66 E HA 0.088 4.438 4.350 0.000 0.000 0.269 66 E C 0.017 176.687 176.600 0.117 0.000 1.022 66 E CA -0.348 56.110 56.400 0.097 0.000 0.887 66 E CB 0.390 30.151 29.700 0.102 0.000 0.990 66 E HN 0.130 nan 8.360 nan 0.000 0.426 67 N N 4.099 122.878 118.700 0.133 0.000 2.521 67 N HA 0.134 4.874 4.740 0.000 0.000 0.236 67 N C -1.665 173.962 175.510 0.196 0.000 1.067 67 N CA -0.249 52.900 53.050 0.166 0.000 0.939 67 N CB 0.669 39.278 38.487 0.205 0.000 1.201 67 N HN 0.144 nan 8.380 nan 0.000 0.511 68 V N 4.084 124.087 119.914 0.148 0.000 2.483 68 V HA 0.417 4.537 4.120 0.000 0.000 0.295 68 V C -0.798 175.327 176.094 0.051 0.000 1.035 68 V CA -0.598 61.837 62.300 0.226 0.000 0.896 68 V CB 0.875 32.915 31.823 0.362 0.000 0.986 68 V HN 0.427 nan 8.190 nan 0.000 0.447 69 Y N 2.497 122.960 120.300 0.271 0.000 2.376 69 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 69 Y C -0.189 175.763 175.900 0.087 0.000 0.965 69 Y CA -0.815 57.400 58.100 0.193 0.000 1.078 69 Y CB 2.321 40.930 38.460 0.249 0.000 1.193 69 Y HN 0.342 nan 8.280 nan 0.000 0.452 70 V N 3.610 123.560 119.914 0.059 0.000 2.483 70 V HA 0.329 4.449 4.120 0.000 0.000 0.297 70 V C -0.504 175.368 176.094 -0.370 0.000 1.027 70 V CA -1.465 60.635 62.300 -0.334 0.000 0.855 70 V CB 1.678 32.993 31.823 -0.848 0.000 0.995 70 V HN 0.614 nan 8.190 nan 0.000 0.424 71 K N 4.598 124.810 120.400 -0.314 0.000 2.250 71 K HA 0.267 4.587 4.320 0.000 0.000 0.285 71 K C -1.259 175.263 176.600 -0.130 0.000 1.097 71 K CA -0.406 55.816 56.287 -0.108 0.000 0.913 71 K CB 0.369 32.912 32.500 0.071 0.000 1.179 71 K HN 0.653 nan 8.250 nan 0.000 0.462 72 W N 5.971 127.297 121.300 0.043 0.000 2.331 72 W HA 0.331 4.991 4.660 0.000 0.000 0.306 72 W C -0.098 176.521 176.519 0.166 0.000 1.162 72 W CA -0.801 56.609 57.345 0.107 0.000 1.232 72 W CB 0.745 30.272 29.460 0.111 0.000 1.235 72 W HN 0.235 nan 8.180 nan 0.000 0.479 73 M N 3.343 123.159 119.600 0.361 0.000 2.456 73 M HA 0.232 4.712 4.480 0.000 0.000 0.324 73 M C -0.191 176.212 176.300 0.172 0.000 1.124 73 M CA -0.856 54.509 55.300 0.107 0.000 0.959 73 M CB 1.656 34.295 32.600 0.065 0.000 1.692 73 M HN 0.292 nan 8.290 nan 0.000 0.444 74 N N 2.181 120.925 118.700 0.073 0.000 2.439 74 N HA 0.182 4.922 4.740 0.000 0.000 0.249 74 N C -1.127 174.324 175.510 -0.098 0.000 1.003 74 N CA 0.102 53.156 53.050 0.007 0.000 0.942 74 N CB 0.525 39.022 38.487 0.017 0.000 1.115 74 N HN 0.622 nan 8.380 nan 0.000 0.505 75 N N 3.948 122.580 118.700 -0.114 0.000 2.480 75 N HA 0.274 5.014 4.740 0.000 0.000 0.281 75 N C -0.832 174.561 175.510 -0.194 0.000 1.381 75 N CA -0.229 52.751 53.050 -0.118 0.000 0.903 75 N CB 0.039 38.490 38.487 -0.059 0.000 1.274 75 N HN 0.494 nan 8.380 nan 0.000 0.505 76 L N 0.511 121.544 121.223 -0.318 0.000 2.456 76 L HA 0.529 4.869 4.340 0.000 0.000 0.257 76 L C -1.634 175.041 176.870 -0.324 0.000 1.162 76 L CA -1.829 52.702 54.840 -0.516 0.000 0.808 76 L CB 0.365 41.834 42.059 -0.985 0.000 1.136 76 L HN 0.070 nan 8.230 nan 0.000 0.466 77 P HA 0.025 nan 4.420 nan 0.000 0.271 77 P C -0.079 177.184 177.300 -0.062 0.000 1.238 77 P CA 0.000 63.057 63.100 -0.073 0.000 0.794 77 P CB 0.501 32.240 31.700 0.064 0.000 0.959 78 S N -1.787 113.911 115.700 -0.004 0.000 2.558 78 S HA 0.048 4.518 4.470 0.000 0.000 0.217 78 S C 0.648 175.282 174.600 0.056 0.000 0.975 78 S CA 0.479 58.683 58.200 0.006 0.000 0.912 78 S CB -0.522 62.684 63.200 0.010 0.000 0.776 78 S HN 0.689 nan 8.310 nan 0.000 0.526 79 T N -0.988 113.632 114.554 0.110 0.000 2.863 79 T HA 0.558 4.908 4.350 0.000 0.000 0.285 79 T C -0.682 174.197 174.700 0.298 0.000 1.009 79 T CA -0.730 61.469 62.100 0.164 0.000 0.989 79 T CB 1.593 70.538 68.868 0.129 0.000 1.004 79 T HN 0.216 nan 8.240 nan 0.000 0.455 80 H N 0.782 119.972 119.070 0.200 0.000 2.597 80 H HA 0.429 4.985 4.556 0.000 0.000 0.370 80 H C 0.576 175.937 175.328 0.056 0.000 1.281 80 H CA -0.442 55.683 56.048 0.128 0.000 1.422 80 H CB 0.567 30.258 29.762 -0.118 0.000 1.524 80 H HN 0.739 nan 8.280 nan 0.000 0.607 81 F N -0.204 119.768 119.950 0.037 0.000 2.682 81 F HA 0.376 4.903 4.527 0.000 0.000 0.308 81 F C -0.996 174.718 175.800 -0.143 0.000 1.093 81 F CA -0.494 57.460 58.000 -0.076 0.000 1.244 81 F CB 0.036 38.946 39.000 -0.149 0.000 1.052 81 F HN 0.072 nan 8.300 nan 0.000 0.573 82 L N 1.883 122.709 121.223 -0.661 0.000 2.334 82 L HA 0.548 4.888 4.340 0.000 0.000 0.270 82 L C -2.346 174.165 176.870 -0.599 0.000 1.018 82 L CA -2.301 52.084 54.840 -0.760 0.000 0.811 82 L CB 1.208 42.599 42.059 -1.114 0.000 1.271 82 L HN -0.265 nan 8.230 nan 0.000 0.443 83 P HA 0.217 nan 4.420 nan 0.000 0.270 83 P C -0.720 176.334 177.300 -0.411 0.000 1.242 83 P CA 0.199 63.098 63.100 -0.335 0.000 0.768 83 P CB 0.204 31.757 31.700 -0.245 0.000 0.820 84 I N 3.143 123.467 120.570 -0.410 0.000 2.342 84 I HA 0.158 4.328 4.170 0.000 0.000 0.291 84 I C 0.697 176.484 176.117 -0.550 0.000 1.010 84 I CA -0.345 60.641 61.300 -0.523 0.000 1.308 84 I CB 0.793 38.448 38.000 -0.575 0.000 1.400 84 I HN 0.220 nan 8.210 nan 0.000 0.488 85 D N 6.001 126.112 120.400 -0.482 0.000 2.347 85 D HA 0.106 4.746 4.640 0.000 0.000 0.235 85 D C 0.858 176.902 176.300 -0.426 0.000 1.149 85 D CA -0.060 53.706 54.000 -0.390 0.000 0.850 85 D CB 0.631 41.234 40.800 -0.327 0.000 1.061 85 D HN 0.450 nan 8.370 nan 0.000 0.487 86 H N 1.957 120.934 119.070 -0.155 0.000 2.551 86 H HA -0.015 4.541 4.556 0.000 0.000 0.266 86 H C 1.486 176.724 175.328 -0.151 0.000 0.977 86 H CA 1.000 56.982 56.048 -0.111 0.000 1.163 86 H CB 0.296 30.036 29.762 -0.037 0.000 1.381 86 H HN 0.463 nan 8.280 nan 0.000 0.581 87 T N -1.274 113.216 114.554 -0.108 0.000 3.065 87 T HA 0.020 4.370 4.350 0.000 0.000 0.252 87 T C 1.912 176.451 174.700 -0.269 0.000 1.099 87 T CA 0.049 62.087 62.100 -0.102 0.000 1.063 87 T CB -0.527 68.334 68.868 -0.011 0.000 0.948 87 T HN 0.457 nan 8.240 nan 0.000 0.506 88 I N -1.295 119.063 120.570 -0.354 0.000 2.876 88 I HA 0.347 4.517 4.170 0.000 0.000 0.264 88 I C 0.705 176.772 176.117 -0.084 0.000 1.204 88 I CA 0.137 61.222 61.300 -0.357 0.000 1.485 88 I CB -0.346 37.309 38.000 -0.574 0.000 1.103 88 I HN 0.221 nan 8.210 nan 0.000 0.446 89 H N 0.956 119.841 119.070 -0.309 0.000 2.782 89 H HA 0.566 5.122 4.556 0.000 0.000 0.347 89 H C -1.149 173.986 175.328 -0.321 0.000 1.038 89 H CA -0.660 55.283 56.048 -0.176 0.000 1.255 89 H CB 1.140 30.847 29.762 -0.091 0.000 1.623 89 H HN 0.087 nan 8.280 nan 0.000 0.525 97 E N 4.147 124.415 120.200 0.114 0.000 2.277 97 E HA 0.353 4.704 4.350 0.000 0.000 0.274 97 E C -2.096 174.506 176.600 0.003 0.000 1.022 97 E CA -1.919 54.535 56.400 0.089 0.000 0.853 97 E CB 1.072 30.803 29.700 0.052 0.000 1.086 97 E HN 0.319 nan 8.360 nan 0.000 0.397 98 P HA -0.050 nan 4.420 nan 0.000 0.271 98 P C 0.185 177.411 177.300 -0.123 0.000 1.218 98 P CA 0.217 63.287 63.100 -0.051 0.000 0.780 98 P CB 1.032 32.718 31.700 -0.025 0.000 0.901 99 E N 1.459 121.630 120.200 -0.049 0.000 2.072 99 E HA -0.061 4.289 4.350 0.000 0.000 0.191 99 E C -0.107 176.458 176.600 -0.057 0.000 0.985 99 E CA 0.818 57.202 56.400 -0.027 0.000 0.801 99 E CB 0.125 29.855 29.700 0.050 0.000 0.750 99 E HN 0.192 nan 8.360 nan 0.000 0.452 100 V N 2.354 122.238 119.914 -0.049 0.000 2.348 100 V HA 0.264 4.384 4.120 0.000 0.000 0.270 100 V C -0.459 175.538 176.094 -0.162 0.000 1.037 100 V CA -0.222 62.046 62.300 -0.053 0.000 0.872 100 V CB 1.119 32.918 31.823 -0.040 0.000 1.002 100 V HN 0.106 nan 8.190 nan 0.000 0.464 101 K N 3.152 123.419 120.400 -0.221 0.000 2.316 101 K HA 0.816 5.136 4.320 0.000 0.000 0.251 101 K C -0.404 176.067 176.600 -0.215 0.000 0.934 101 K CA -0.650 55.465 56.287 -0.287 0.000 0.802 101 K CB 2.521 34.618 32.500 -0.670 0.000 1.171 101 K HN 0.782 nan 8.250 nan 0.000 0.426 102 T N -1.961 112.419 114.554 -0.290 0.000 2.900 102 T HA 0.672 5.023 4.350 0.000 0.000 0.303 102 T C -1.248 173.103 174.700 -0.582 0.000 1.142 102 T CA -0.888 60.983 62.100 -0.382 0.000 1.007 102 T CB 1.692 70.296 68.868 -0.440 0.000 1.156 102 T HN 0.339 nan 8.240 nan 0.000 0.490 103 V N 1.383 121.157 119.914 -0.234 0.000 2.924 103 V HA 0.573 4.693 4.120 0.000 0.000 0.300 103 V C -1.454 174.671 176.094 0.052 0.000 1.227 103 V CA -0.711 61.575 62.300 -0.024 0.000 0.954 103 V CB 2.258 34.215 31.823 0.224 0.000 1.055 103 V HN 1.050 nan 8.190 nan 0.000 0.429 104 V N 5.766 125.663 119.914 -0.028 0.000 2.383 104 V HA 0.432 4.553 4.120 0.000 0.000 0.275 104 V C -0.311 175.738 176.094 -0.076 0.000 1.036 104 V CA -0.461 61.642 62.300 -0.329 0.000 0.889 104 V CB 1.108 32.093 31.823 -1.396 0.000 0.985 104 V HN 0.954 nan 8.190 nan 0.000 0.459 105 H N 5.008 123.952 119.070 -0.210 0.000 2.519 105 H HA 0.519 5.075 4.556 0.000 0.000 0.316 105 H C -0.725 174.420 175.328 -0.305 0.000 1.065 105 H CA -0.901 55.057 56.048 -0.150 0.000 1.264 105 H CB 1.475 31.189 29.762 -0.079 0.000 1.413 105 H HN 0.564 nan 8.280 nan 0.000 0.465 106 L N 6.566 127.465 121.223 -0.541 0.000 2.312 106 L HA 0.199 4.539 4.340 0.000 0.000 0.287 106 L C -0.560 175.782 176.870 -0.881 0.000 1.091 106 L CA -0.175 54.267 54.840 -0.664 0.000 0.846 106 L CB -0.633 40.966 42.059 -0.766 0.000 1.219 106 L HN 0.807 nan 8.230 nan 0.000 0.439 107 H N 4.670 123.182 119.070 -0.930 0.000 2.848 107 H HA 0.444 5.001 4.556 0.000 0.000 0.317 107 H C 1.274 176.435 175.328 -0.279 0.000 1.046 107 H CA 1.069 56.721 56.048 -0.660 0.000 1.470 107 H CB 0.639 30.015 29.762 -0.642 0.000 1.483 107 H HN 0.917 nan 8.280 nan 0.000 0.548 108 G N 2.958 111.718 108.800 -0.066 0.000 2.199 108 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 108 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 108 G C 0.667 175.520 174.900 -0.079 0.000 0.982 108 G CA 0.057 45.181 45.100 0.039 0.000 0.632 108 G HN 1.024 nan 8.290 nan 0.000 0.529 109 G N -0.322 108.367 108.800 -0.184 0.000 2.365 109 G HA2 0.511 4.471 3.960 0.000 0.000 0.249 109 G HA3 0.511 4.471 3.960 0.000 0.000 0.249 109 G C 0.194 175.078 174.900 -0.026 0.000 1.288 109 G CA 0.359 45.356 45.100 -0.172 0.000 0.887 109 G HN 0.957 nan 8.290 nan 0.000 0.524 110 V N 3.364 123.287 119.914 0.014 0.000 2.299 110 V HA 0.309 4.430 4.120 0.000 0.000 0.255 110 V C 0.301 176.561 176.094 0.276 0.000 1.100 110 V CA -0.065 62.291 62.300 0.094 0.000 0.938 110 V CB 0.064 31.890 31.823 0.004 0.000 1.139 110 V HN 0.751 nan 8.190 nan 0.000 0.490 111 T N 6.743 121.480 114.554 0.305 0.000 2.886 111 T HA 0.439 4.789 4.350 0.000 0.000 0.292 111 T C -2.734 171.979 174.700 0.022 0.000 1.012 111 T CA -1.406 60.797 62.100 0.173 0.000 0.982 111 T CB 2.304 71.306 68.868 0.223 0.000 1.018 111 T HN 0.221 nan 8.240 nan 0.000 0.451 112 P HA 0.038 nan 4.420 nan 0.000 0.266 112 P C 0.667 177.839 177.300 -0.214 0.000 1.193 112 P CA -0.053 62.736 63.100 -0.519 0.000 0.770 112 P CB 0.554 31.932 31.700 -0.538 0.000 0.836 113 D N 1.894 122.150 120.400 -0.241 0.000 2.218 113 D HA -0.206 4.434 4.640 0.000 0.000 0.204 113 D C 0.727 176.816 176.300 -0.353 0.000 0.976 113 D CA 1.392 55.099 54.000 -0.489 0.000 0.853 113 D CB -0.714 39.590 40.800 -0.827 0.000 0.939 113 D HN 0.418 nan 8.370 nan 0.000 0.481 114 D N -0.328 119.882 120.400 -0.317 0.000 2.340 114 D HA 0.014 4.654 4.640 0.000 0.000 0.220 114 D C 0.775 176.740 176.300 -0.559 0.000 1.039 114 D CA 0.056 53.864 54.000 -0.320 0.000 0.866 114 D CB -0.071 40.580 40.800 -0.249 0.000 0.913 114 D HN 0.079 nan 8.370 nan 0.000 0.523 115 S N -0.075 115.234 115.700 -0.652 0.000 2.578 115 S HA 0.033 4.503 4.470 0.000 0.000 0.231 115 S C 0.761 174.971 174.600 -0.650 0.000 0.994 115 S CA -0.329 57.150 58.200 -1.201 0.000 0.956 115 S CB 0.443 63.208 63.200 -0.726 0.000 0.870 115 S HN 0.148 nan 8.310 nan 0.000 0.494 116 D N 1.473 121.746 120.400 -0.211 0.000 2.354 116 D HA 0.185 4.825 4.640 0.000 0.000 0.209 116 D C 1.139 177.671 176.300 0.387 0.000 1.015 116 D CA 0.827 54.953 54.000 0.209 0.000 0.867 116 D CB 0.090 41.091 40.800 0.335 0.000 0.933 116 D HN 0.382 nan 8.370 nan 0.000 0.520 117 G N 0.389 109.393 108.800 0.340 0.000 2.325 117 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 117 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 117 G C -0.212 174.791 174.900 0.172 0.000 1.108 117 G CA -0.118 45.235 45.100 0.421 0.000 0.881 117 G HN 0.354 nan 8.290 nan 0.000 0.494 118 Y N 0.538 120.858 120.300 0.034 0.000 2.712 118 Y HA 0.314 4.864 4.550 0.000 0.000 0.333 118 Y C -0.542 175.333 175.900 -0.041 0.000 1.225 118 Y CA -0.476 57.573 58.100 -0.085 0.000 1.499 118 Y CB 0.882 39.305 38.460 -0.061 0.000 1.288 118 Y HN 0.125 nan 8.280 nan 0.000 0.575 119 P HA -0.180 nan 4.420 nan 0.000 0.218 119 P C 0.113 177.455 177.300 0.070 0.000 1.146 119 P CA 1.887 64.818 63.100 -0.282 0.000 0.813 119 P CB 0.243 31.560 31.700 -0.638 0.000 0.778 120 E N -1.448 118.841 120.200 0.148 0.000 2.444 120 E HA 0.243 4.594 4.350 0.000 0.000 0.191 120 E C 0.903 177.699 176.600 0.326 0.000 1.041 120 E CA -0.197 56.458 56.400 0.424 0.000 0.883 120 E CB 0.072 30.139 29.700 0.612 0.000 1.024 120 E HN 0.116 nan 8.360 nan 0.000 0.470 121 A N 1.422 124.470 122.820 0.380 0.000 2.507 121 A HA 0.085 4.405 4.320 0.000 0.000 0.270 121 A C 0.425 178.293 177.584 0.474 0.000 1.318 121 A CA -0.771 51.500 52.037 0.390 0.000 0.924 121 A CB -0.456 18.796 19.000 0.421 0.000 1.061 121 A HN 0.368 nan 8.150 nan 0.000 0.516 122 W N -0.407 121.126 121.300 0.388 0.000 2.089 122 W HA 0.448 5.108 4.660 0.000 0.000 0.355 122 W C -0.753 175.991 176.519 0.376 0.000 1.305 122 W CA -0.254 57.218 57.345 0.212 0.000 1.281 122 W CB -0.405 29.070 29.460 0.025 0.000 1.183 122 W HN 0.291 nan 8.180 nan 0.000 0.604 123 F N 0.016 120.361 119.950 0.658 0.000 2.613 123 F HA 0.602 5.129 4.527 0.000 0.000 0.310 123 F C -0.123 175.891 175.800 0.356 0.000 1.085 123 F CA -1.368 56.912 58.000 0.467 0.000 0.945 123 F CB 0.758 40.020 39.000 0.437 0.000 1.298 123 F HN 0.406 nan 8.300 nan 0.000 0.455 124 S N 0.232 116.174 115.700 0.404 0.000 2.690 124 S HA 0.408 4.878 4.470 0.000 0.000 0.285 124 S C -0.330 174.329 174.600 0.099 0.000 1.135 124 S CA -1.072 57.224 58.200 0.161 0.000 1.020 124 S CB 0.852 64.141 63.200 0.148 0.000 1.159 124 S HN 0.904 nan 8.310 nan 0.000 0.534 125 K N 0.717 121.117 120.400 0.001 0.000 2.511 125 K HA -0.070 4.250 4.320 0.000 0.000 0.280 125 K C -0.604 175.969 176.600 -0.046 0.000 1.008 125 K CA 0.852 57.109 56.287 -0.051 0.000 1.050 125 K CB -0.394 32.071 32.500 -0.058 0.000 0.889 125 K HN 0.608 nan 8.250 nan 0.000 0.484 126 D N 4.073 124.392 120.400 -0.134 0.000 2.792 126 D HA -0.244 4.396 4.640 0.000 0.000 0.231 126 D C -0.189 176.116 176.300 0.009 0.000 1.160 126 D CA 1.437 55.368 54.000 -0.116 0.000 0.697 126 D CB -1.388 39.423 40.800 0.017 0.000 1.070 126 D HN 0.695 nan 8.370 nan 0.000 0.426 127 F N -2.067 117.956 119.950 0.122 0.000 3.069 127 F HA -0.297 4.230 4.527 0.000 0.000 0.285 127 F C 1.693 177.483 175.800 -0.016 0.000 0.827 127 F CA 1.170 59.190 58.000 0.033 0.000 1.108 127 F CB -2.257 36.696 39.000 -0.079 0.000 1.252 127 F HN 0.266 nan 8.300 nan 0.000 0.483 128 E N 0.183 120.470 120.200 0.144 0.000 2.051 128 E HA -0.157 4.193 4.350 0.000 0.000 0.192 128 E C 0.817 177.470 176.600 0.089 0.000 0.991 128 E CA 1.582 58.041 56.400 0.099 0.000 0.799 128 E CB 0.164 29.911 29.700 0.078 0.000 0.748 128 E HN 0.653 nan 8.360 nan 0.000 0.449 129 Q N -0.101 119.784 119.800 0.142 0.000 2.345 129 Q HA 0.341 4.681 4.340 0.000 0.000 0.268 129 Q C -1.131 174.956 176.000 0.145 0.000 1.054 129 Q CA -0.570 55.331 55.803 0.164 0.000 0.835 129 Q CB 2.291 31.201 28.738 0.288 0.000 1.339 129 Q HN 0.132 nan 8.270 nan 0.000 0.447 130 T N -2.120 112.344 114.554 -0.150 0.000 2.909 130 T HA 0.717 5.068 4.350 0.000 0.000 0.299 130 T C 0.185 174.320 174.700 -0.942 0.000 1.073 130 T CA -0.800 60.991 62.100 -0.515 0.000 0.999 130 T CB 1.540 69.882 68.868 -0.878 0.000 1.098 130 T HN 0.619 nan 8.240 nan 0.000 0.477 131 G N 1.371 109.253 108.800 -1.531 0.000 2.634 131 G HA2 0.492 4.452 3.960 0.000 0.000 0.255 131 G HA3 0.492 4.452 3.960 0.000 0.000 0.255 131 G C -1.278 173.388 174.900 -0.392 0.000 1.205 131 G CA -1.598 42.610 45.100 -1.487 0.000 0.884 131 G HN 0.593 nan 8.290 nan 0.000 0.549 132 P HA -0.076 nan 4.420 nan 0.000 0.225 132 P C 0.290 177.539 177.300 -0.085 0.000 1.148 132 P CA 1.149 64.225 63.100 -0.039 0.000 0.779 132 P CB 0.118 31.840 31.700 0.037 0.000 0.780 133 Y N -2.157 118.182 120.300 0.066 0.000 2.485 133 Y HA 0.253 4.803 4.550 0.000 0.000 0.260 133 Y C 0.906 176.859 175.900 0.089 0.000 1.173 133 Y CA -0.882 57.253 58.100 0.060 0.000 1.252 133 Y CB -0.447 38.068 38.460 0.090 0.000 1.123 133 Y HN -0.188 nan 8.280 nan 0.000 0.524 134 F N 2.003 121.992 119.950 0.064 0.000 2.543 134 F HA 0.164 4.691 4.527 0.000 0.000 0.375 134 F C 0.892 176.708 175.800 0.028 0.000 1.075 134 F CA -0.010 58.036 58.000 0.078 0.000 1.225 134 F CB 0.792 39.812 39.000 0.035 0.000 1.099 134 F HN -0.119 nan 8.300 nan 0.000 0.561 135 K N 5.456 125.653 120.400 -0.337 0.000 2.424 135 K HA 0.150 4.471 4.320 0.000 0.000 0.198 135 K C -0.242 176.117 176.600 -0.403 0.000 1.190 135 K CA 0.158 56.308 56.287 -0.228 0.000 0.935 135 K CB 0.685 33.083 32.500 -0.170 0.000 1.087 135 K HN 0.695 nan 8.250 nan 0.000 0.524 136 R N 0.054 120.057 120.500 -0.828 0.000 2.707 136 R HA 0.387 4.727 4.340 0.000 0.000 0.272 136 R C -0.039 175.931 176.300 -0.549 0.000 1.011 136 R CA -0.654 55.158 56.100 -0.479 0.000 0.893 136 R CB 1.249 31.428 30.300 -0.202 0.000 1.233 136 R HN -0.214 nan 8.270 nan 0.000 0.464 137 E N 0.586 120.574 120.200 -0.354 0.000 2.190 137 E HA 0.043 4.393 4.350 0.000 0.000 0.191 137 E C -0.058 176.462 176.600 -0.133 0.000 0.978 137 E CA 0.604 56.710 56.400 -0.490 0.000 0.839 137 E CB 0.533 29.722 29.700 -0.852 0.000 0.787 137 E HN 0.249 nan 8.360 nan 0.000 0.473 138 V N 2.737 122.657 119.914 0.010 0.000 2.328 138 V HA 0.129 4.250 4.120 0.000 0.000 0.278 138 V C -0.606 175.678 176.094 0.317 0.000 1.021 138 V CA -0.676 61.719 62.300 0.159 0.000 0.838 138 V CB -0.016 31.910 31.823 0.171 0.000 0.999 138 V HN 0.065 nan 8.190 nan 0.000 0.447 139 Y N 3.139 123.451 120.300 0.021 0.000 2.326 139 Y HA 0.413 4.964 4.550 0.000 0.000 0.333 139 Y C 0.424 176.135 175.900 -0.314 0.000 1.240 139 Y CA -0.540 57.481 58.100 -0.130 0.000 1.365 139 Y CB 0.553 38.975 38.460 -0.063 0.000 1.289 139 Y HN 0.659 nan 8.280 nan 0.000 0.548 140 H N 2.759 121.504 119.070 -0.541 0.000 2.587 140 H HA 0.357 4.913 4.556 0.000 0.000 0.325 140 H C -1.969 172.958 175.328 -0.669 0.000 1.012 140 H CA -1.221 54.389 56.048 -0.730 0.000 1.213 140 H CB 0.064 29.524 29.762 -0.504 0.000 1.431 140 H HN 0.396 nan 8.280 nan 0.000 0.492 141 Y N 6.779 126.909 120.300 -0.283 0.000 2.575 141 Y HA 0.279 4.830 4.550 0.000 0.000 0.326 141 Y C -1.857 173.880 175.900 -0.271 0.000 0.979 141 Y CA -3.020 54.953 58.100 -0.212 0.000 1.286 141 Y CB 1.479 39.946 38.460 0.012 0.000 1.093 141 Y HN 0.609 nan 8.280 nan 0.000 0.501 142 P HA -0.070 nan 4.420 nan 0.000 0.229 142 P C -0.278 177.039 177.300 0.028 0.000 1.160 142 P CA 0.813 63.827 63.100 -0.144 0.000 0.777 142 P CB 0.301 31.921 31.700 -0.134 0.000 0.814 143 N N -0.895 117.849 118.700 0.074 0.000 2.735 143 N HA -0.196 4.544 4.740 0.000 0.000 0.248 143 N C -0.545 174.992 175.510 0.045 0.000 1.083 143 N CA 0.738 53.840 53.050 0.087 0.000 0.703 143 N CB -2.018 36.546 38.487 0.129 0.000 1.005 143 N HN 0.467 nan 8.380 nan 0.000 0.550 144 Q N 0.693 120.508 119.800 0.026 0.000 3.006 144 Q HA 0.154 4.494 4.340 0.000 0.000 0.260 144 Q C 0.437 176.405 176.000 -0.054 0.000 1.356 144 Q CA 0.032 55.829 55.803 -0.010 0.000 1.070 144 Q CB 0.384 29.115 28.738 -0.013 0.000 1.507 144 Q HN 0.484 nan 8.270 nan 0.000 0.568 145 Q N -0.406 119.365 119.800 -0.050 0.000 2.687 145 Q HA 0.436 4.777 4.340 0.000 0.000 0.295 145 Q C -1.050 174.904 176.000 -0.077 0.000 0.920 145 Q CA -1.172 54.575 55.803 -0.093 0.000 0.766 145 Q CB 1.182 29.864 28.738 -0.092 0.000 1.467 145 Q HN 0.184 nan 8.270 nan 0.000 0.415 146 R N 0.320 120.751 120.500 -0.115 0.000 2.640 146 R HA 0.220 4.560 4.340 0.000 0.000 0.270 146 R C 0.640 176.917 176.300 -0.037 0.000 1.024 146 R CA 0.768 56.822 56.100 -0.077 0.000 1.085 146 R CB 0.026 30.262 30.300 -0.106 0.000 0.963 146 R HN 0.766 nan 8.270 nan 0.000 0.426 147 G N 0.789 109.582 108.800 -0.011 0.000 2.187 147 G HA2 0.289 4.250 3.960 0.000 0.000 0.239 147 G HA3 0.289 4.250 3.960 0.000 0.000 0.239 147 G C -0.485 174.411 174.900 -0.006 0.000 1.200 147 G CA 0.399 45.499 45.100 -0.000 0.000 0.888 147 G HN 0.707 nan 8.290 nan 0.000 0.482 148 A N 1.986 124.800 122.820 -0.009 0.000 2.544 148 A HA 0.590 4.910 4.320 0.000 0.000 0.291 148 A C -0.712 176.880 177.584 0.014 0.000 1.055 148 A CA -0.845 51.193 52.037 0.002 0.000 0.651 148 A CB 0.621 19.624 19.000 0.005 0.000 1.296 148 A HN 0.803 nan 8.150 nan 0.000 0.431 149 I N 1.233 121.821 120.570 0.031 0.000 2.312 149 I HA 0.397 4.568 4.170 0.000 0.000 0.291 149 I C -0.660 175.529 176.117 0.120 0.000 1.031 149 I CA -0.215 61.123 61.300 0.062 0.000 1.293 149 I CB 0.560 38.584 38.000 0.040 0.000 1.403 149 I HN 0.437 nan 8.210 nan 0.000 0.484 150 L N 6.916 128.251 121.223 0.188 0.000 2.299 150 L HA 0.652 4.992 4.340 0.000 0.000 0.268 150 L C -0.617 176.477 176.870 0.374 0.000 1.012 150 L CA -0.483 54.498 54.840 0.235 0.000 0.816 150 L CB 1.296 43.410 42.059 0.091 0.000 1.355 150 L HN 0.617 nan 8.230 nan 0.000 0.457 151 W N 0.401 121.721 121.300 0.033 0.000 3.146 151 W HA 0.551 5.211 4.660 0.000 0.000 0.319 151 W C -2.164 174.401 176.519 0.077 0.000 1.258 151 W CA -1.390 55.981 57.345 0.043 0.000 1.189 151 W CB 0.549 29.982 29.460 -0.044 0.000 1.412 151 W HN 0.538 nan 8.180 nan 0.000 0.567 152 Y N 0.614 120.890 120.300 -0.041 0.000 2.462 152 Y HA 0.794 5.345 4.550 0.000 0.000 0.346 152 Y C -0.688 175.093 175.900 -0.197 0.000 0.976 152 Y CA -1.174 56.711 58.100 -0.357 0.000 1.044 152 Y CB 1.618 39.846 38.460 -0.387 0.000 1.230 152 Y HN 0.719 nan 8.280 nan 0.000 0.455 153 H N -1.264 117.696 119.070 -0.182 0.000 2.981 153 H HA 0.433 4.989 4.556 0.000 0.000 0.327 153 H C -2.003 173.380 175.328 0.092 0.000 1.342 153 H CA -1.283 54.762 56.048 -0.005 0.000 1.123 153 H CB 1.185 30.819 29.762 -0.213 0.000 1.851 153 H HN 0.711 nan 8.280 nan 0.000 0.531 154 D N -0.710 119.869 120.400 0.298 0.000 2.382 154 D HA 0.085 4.725 4.640 0.000 0.000 0.245 154 D C 0.011 176.426 176.300 0.191 0.000 1.120 154 D CA 0.165 54.278 54.000 0.188 0.000 0.890 154 D CB 0.508 41.391 40.800 0.137 0.000 1.201 154 D HN 0.677 nan 8.370 nan 0.000 0.433 155 H N 1.984 121.077 119.070 0.038 0.000 2.750 155 H HA 0.347 4.903 4.556 0.000 0.000 0.252 155 H C -0.825 174.451 175.328 -0.087 0.000 1.176 155 H CA -0.324 55.712 56.048 -0.020 0.000 0.987 155 H CB 0.203 29.939 29.762 -0.042 0.000 1.810 155 H HN 0.436 nan 8.280 nan 0.000 0.630 156 A N 1.500 124.353 122.820 0.056 0.000 2.488 156 A HA 0.175 4.495 4.320 0.000 0.000 0.249 156 A C 0.776 178.293 177.584 -0.112 0.000 1.083 156 A CA -0.361 51.678 52.037 0.003 0.000 0.768 156 A CB -0.221 18.742 19.000 -0.061 0.000 1.017 156 A HN 0.542 nan 8.150 nan 0.000 0.496 157 M N 3.739 123.263 119.600 -0.128 0.000 2.323 157 M HA 0.236 4.716 4.480 0.000 0.000 0.386 157 M C 1.055 177.149 176.300 -0.342 0.000 1.525 157 M CA 1.952 57.085 55.300 -0.279 0.000 0.914 157 M CB -0.723 31.756 32.600 -0.202 0.000 2.042 157 M HN 2.259 nan 8.290 nan 0.000 0.483 158 A N 3.642 126.272 122.820 -0.316 0.000 3.413 158 A HA -0.226 4.094 4.320 0.000 0.000 0.268 158 A C 0.752 178.173 177.584 -0.271 0.000 1.128 158 A CA 1.817 53.692 52.037 -0.269 0.000 1.062 158 A CB -2.339 16.500 19.000 -0.268 0.000 1.121 158 A HN 0.856 nan 8.150 nan 0.000 0.895 159 L N -1.656 119.413 121.223 -0.257 0.000 2.966 159 L HA 0.100 4.440 4.340 0.000 0.000 0.262 159 L C 2.063 178.815 176.870 -0.197 0.000 1.165 159 L CA 0.681 55.379 54.840 -0.238 0.000 0.978 159 L CB 0.114 42.062 42.059 -0.186 0.000 1.337 159 L HN 0.352 nan 8.230 nan 0.000 0.563 160 T N 0.960 115.401 114.554 -0.188 0.000 2.665 160 T HA -0.245 4.105 4.350 0.000 0.000 0.268 160 T C 1.983 176.589 174.700 -0.157 0.000 1.035 160 T CA 2.134 64.140 62.100 -0.156 0.000 1.151 160 T CB -0.204 68.528 68.868 -0.226 0.000 0.862 160 T HN 0.469 nan 8.240 nan 0.000 0.438 161 R N 1.307 121.685 120.500 -0.203 0.000 2.120 161 R HA 0.009 4.349 4.340 0.000 0.000 0.234 161 R C 2.229 178.286 176.300 -0.406 0.000 1.123 161 R CA 1.322 57.287 56.100 -0.226 0.000 0.975 161 R CB -0.748 29.440 30.300 -0.186 0.000 0.866 161 R HN 0.366 nan 8.270 nan 0.000 0.446 162 L N 0.660 121.590 121.223 -0.487 0.000 2.127 162 L HA 0.017 4.357 4.340 0.000 0.000 0.203 162 L C 1.771 178.446 176.870 -0.324 0.000 1.080 162 L CA 0.762 55.215 54.840 -0.644 0.000 0.768 162 L CB -0.500 41.059 42.059 -0.833 0.000 0.924 162 L HN 0.160 nan 8.230 nan 0.000 0.444 163 N N -0.093 118.541 118.700 -0.111 0.000 2.250 163 N HA -0.086 4.654 4.740 0.000 0.000 0.181 163 N C 1.919 177.448 175.510 0.030 0.000 1.017 163 N CA 0.912 53.998 53.050 0.059 0.000 0.866 163 N CB -0.259 38.298 38.487 0.117 0.000 0.985 163 N HN 0.048 nan 8.380 nan 0.000 0.429 164 V N 0.517 120.436 119.914 0.009 0.000 2.307 164 V HA -0.229 3.891 4.120 0.000 0.000 0.245 164 V C 1.971 178.072 176.094 0.010 0.000 1.045 164 V CA 1.309 63.646 62.300 0.062 0.000 1.024 164 V CB -0.732 31.141 31.823 0.084 0.000 0.651 164 V HN 0.235 nan 8.190 nan 0.000 0.449 165 Y N 1.368 121.541 120.300 -0.213 0.000 2.256 165 Y HA -0.255 4.296 4.550 0.000 0.000 0.288 165 Y C 2.364 178.081 175.900 -0.305 0.000 1.155 165 Y CA 1.354 59.278 58.100 -0.294 0.000 1.203 165 Y CB -0.416 37.720 38.460 -0.540 0.000 0.980 165 Y HN 0.179 nan 8.280 nan 0.000 0.530 166 A N -0.886 121.792 122.820 -0.237 0.000 2.067 166 A HA 0.162 4.482 4.320 0.000 0.000 0.219 166 A C 1.952 179.406 177.584 -0.216 0.000 1.158 166 A CA 1.513 53.416 52.037 -0.223 0.000 0.661 166 A CB -1.025 17.802 19.000 -0.289 0.000 0.801 166 A HN 0.873 nan 8.150 nan 0.000 0.452 167 G N -2.214 106.463 108.800 -0.205 0.000 2.321 167 G HA2 -0.067 3.894 3.960 0.000 0.000 0.174 167 G HA3 -0.067 3.894 3.960 0.000 0.000 0.174 167 G C 0.042 175.014 174.900 0.121 0.000 1.008 167 G CA -0.150 44.808 45.100 -0.237 0.000 0.739 167 G HN 0.295 nan 8.290 nan 0.000 0.502 168 L N 2.175 123.431 121.223 0.054 0.000 2.384 168 L HA 0.520 4.860 4.340 0.000 0.000 0.258 168 L C 0.542 177.617 176.870 0.341 0.000 1.266 168 L CA -0.458 54.341 54.840 -0.068 0.000 1.162 168 L CB 0.278 42.200 42.059 -0.228 0.000 1.375 168 L HN 0.302 nan 8.230 nan 0.000 0.420 169 V N -1.204 118.974 119.914 0.440 0.000 3.087 169 V HA 1.066 5.186 4.120 0.000 0.000 0.306 169 V C -0.259 175.882 176.094 0.078 0.000 1.187 169 V CA -0.380 62.139 62.300 0.365 0.000 0.999 169 V CB 1.818 33.902 31.823 0.434 0.000 1.049 169 V HN 0.407 nan 8.190 nan 0.000 0.431 170 G N 0.728 109.259 108.800 -0.447 0.000 2.623 170 G HA2 0.901 4.861 3.960 0.000 0.000 0.290 170 G HA3 0.901 4.861 3.960 0.000 0.000 0.290 170 G C -0.990 173.692 174.900 -0.363 0.000 1.437 170 G CA -0.294 44.458 45.100 -0.580 0.000 0.798 170 G HN 1.731 nan 8.290 nan 0.000 0.488 171 A N -0.625 122.203 122.820 0.013 0.000 2.295 171 A HA 0.792 5.113 4.320 0.000 0.000 0.318 171 A C -1.526 176.286 177.584 0.380 0.000 1.134 171 A CA -0.589 51.565 52.037 0.194 0.000 0.827 171 A CB 1.292 20.358 19.000 0.110 0.000 1.136 171 A HN 1.530 nan 8.150 nan 0.000 0.493 172 Y N 2.712 123.125 120.300 0.188 0.000 2.315 172 Y HA 0.508 5.058 4.550 0.000 0.000 0.324 172 Y C -1.363 174.540 175.900 0.005 0.000 1.062 172 Y CA -1.226 56.942 58.100 0.113 0.000 1.159 172 Y CB 1.139 39.680 38.460 0.135 0.000 1.145 172 Y HN 0.487 nan 8.280 nan 0.000 0.442 173 I N 7.708 128.208 120.570 -0.116 0.000 2.354 173 I HA 0.360 4.530 4.170 0.000 0.000 0.292 173 I C -0.150 175.746 176.117 -0.368 0.000 0.989 173 I CA -0.952 60.226 61.300 -0.203 0.000 1.188 173 I CB 1.261 39.074 38.000 -0.311 0.000 1.342 173 I HN 0.586 nan 8.210 nan 0.000 0.457 174 I N 5.855 126.310 120.570 -0.193 0.000 2.325 174 I HA 0.193 4.363 4.170 0.000 0.000 0.291 174 I C 0.075 176.052 176.117 -0.233 0.000 1.019 174 I CA -0.464 60.735 61.300 -0.168 0.000 1.302 174 I CB 0.486 38.496 38.000 0.016 0.000 1.401 174 I HN 0.369 nan 8.210 nan 0.000 0.485 175 H N 4.713 123.786 119.070 0.004 0.000 2.552 175 H HA 0.204 4.760 4.556 0.000 0.000 0.311 175 H C -0.751 174.581 175.328 0.007 0.000 1.071 175 H CA -0.565 55.485 56.048 0.003 0.000 1.307 175 H CB 1.412 31.172 29.762 -0.005 0.000 1.416 175 H HN 0.466 nan 8.280 nan 0.000 0.464 176 D N 5.464 125.933 120.400 0.114 0.000 2.359 176 D HA 0.106 4.746 4.640 0.000 0.000 0.230 176 D C -1.474 174.863 176.300 0.060 0.000 1.118 176 D CA -2.272 51.768 54.000 0.067 0.000 0.844 176 D CB 1.579 42.403 40.800 0.040 0.000 1.059 176 D HN 0.231 nan 8.370 nan 0.000 0.493 177 P HA -0.194 nan 4.420 nan 0.000 0.222 177 P C 0.996 178.308 177.300 0.019 0.000 1.142 177 P CA 0.992 64.108 63.100 0.028 0.000 0.788 177 P CB 0.108 31.821 31.700 0.022 0.000 0.767 178 K N 0.637 121.050 120.400 0.021 0.000 2.365 178 K HA -0.072 4.248 4.320 0.000 0.000 0.199 178 K C 1.568 178.178 176.600 0.017 0.000 1.045 178 K CA 0.983 57.280 56.287 0.017 0.000 0.962 178 K CB -0.345 32.165 32.500 0.016 0.000 0.759 178 K HN 0.089 nan 8.250 nan 0.000 0.469 179 E N 0.568 120.781 120.200 0.022 0.000 2.435 179 E HA -0.022 4.328 4.350 0.000 0.000 0.195 179 E C 1.414 178.022 176.600 0.014 0.000 1.029 179 E CA 0.034 56.447 56.400 0.021 0.000 0.865 179 E CB 0.245 29.963 29.700 0.029 0.000 0.833 179 E HN 0.154 nan 8.360 nan 0.000 0.510 180 K N 1.314 121.719 120.400 0.008 0.000 2.103 180 K HA -0.175 4.146 4.320 0.000 0.000 0.207 180 K C 2.018 178.615 176.600 -0.004 0.000 1.048 180 K CA 1.246 57.531 56.287 -0.004 0.000 0.930 180 K CB -0.287 32.206 32.500 -0.011 0.000 0.716 180 K HN 0.270 nan 8.250 nan 0.000 0.444 181 R N 0.634 121.134 120.500 0.001 0.000 2.241 181 R HA -0.055 4.285 4.340 0.000 0.000 0.224 181 R C 2.011 178.313 176.300 0.003 0.000 1.101 181 R CA 1.010 57.111 56.100 0.002 0.000 0.995 181 R CB -0.637 29.666 30.300 0.006 0.000 0.870 181 R HN 0.109 nan 8.270 nan 0.000 0.463 182 L N 0.759 121.984 121.223 0.004 0.000 2.376 182 L HA 0.032 4.372 4.340 0.000 0.000 0.219 182 L C 0.659 177.524 176.870 -0.009 0.000 1.133 182 L CA 0.806 55.647 54.840 0.003 0.000 0.816 182 L CB -0.354 41.707 42.059 0.004 0.000 0.933 182 L HN 0.204 nan 8.230 nan 0.000 0.449 183 K N 0.242 120.634 120.400 -0.013 0.000 3.129 183 K HA -0.180 4.140 4.320 0.000 0.000 0.273 183 K C -0.127 176.455 176.600 -0.031 0.000 1.123 183 K CA 0.173 56.446 56.287 -0.023 0.000 0.800 183 K CB -1.919 30.566 32.500 -0.026 0.000 1.238 183 K HN 0.263 nan 8.250 nan 0.000 0.492 184 L N 0.812 122.020 121.223 -0.025 0.000 2.499 184 L HA 0.068 4.408 4.340 0.000 0.000 0.281 184 L C -1.575 175.272 176.870 -0.038 0.000 1.234 184 L CA -1.564 53.259 54.840 -0.029 0.000 0.839 184 L CB -0.210 41.840 42.059 -0.016 0.000 1.104 184 L HN -0.108 nan 8.230 nan 0.000 0.500 185 P HA 0.015 nan 4.420 nan 0.000 0.264 185 P C -0.816 176.469 177.300 -0.025 0.000 1.183 185 P CA 0.069 63.133 63.100 -0.060 0.000 0.763 185 P CB 0.700 32.341 31.700 -0.099 0.000 0.807 186 S N 1.173 116.878 115.700 0.008 0.000 2.704 186 S HA 0.671 5.141 4.470 0.000 0.000 0.296 186 S C -0.373 174.220 174.600 -0.013 0.000 1.138 186 S CA -0.586 57.609 58.200 -0.009 0.000 0.875 186 S CB 1.520 64.702 63.200 -0.030 0.000 1.151 186 S HN 0.438 nan 8.310 nan 0.000 0.500 187 D N 1.246 121.609 120.400 -0.062 0.000 3.955 187 D HA -0.230 4.410 4.640 0.000 0.000 0.142 187 D C 1.301 177.495 176.300 -0.176 0.000 0.877 187 D CA 1.681 55.621 54.000 -0.101 0.000 1.100 187 D CB -1.207 39.541 40.800 -0.087 0.000 0.533 187 D HN 0.853 nan 8.370 nan 0.000 0.546 188 E N 1.237 121.231 120.200 -0.343 0.000 2.338 188 E HA -0.179 4.171 4.350 0.000 0.000 0.197 188 E C 1.568 177.785 176.600 -0.639 0.000 1.007 188 E CA 1.219 57.328 56.400 -0.484 0.000 0.849 188 E CB -0.461 28.912 29.700 -0.544 0.000 0.774 188 E HN 0.682 nan 8.360 nan 0.000 0.506 189 Y N 1.150 121.333 120.300 -0.194 0.000 2.470 189 Y HA 0.242 4.792 4.550 0.000 0.000 0.284 189 Y C 0.129 175.874 175.900 -0.259 0.000 1.188 189 Y CA -0.317 57.518 58.100 -0.441 0.000 1.269 189 Y CB 0.176 38.259 38.460 -0.628 0.000 1.094 189 Y HN -0.060 nan 8.280 nan 0.000 0.518 190 D N 0.539 120.888 120.400 -0.084 0.000 2.505 190 D HA 0.435 5.075 4.640 0.000 0.000 0.250 190 D C -1.406 174.901 176.300 0.013 0.000 1.164 190 D CA -0.340 53.633 54.000 -0.045 0.000 0.870 190 D CB 1.308 42.102 40.800 -0.008 0.000 1.160 190 D HN -0.166 nan 8.370 nan 0.000 0.549 191 V N 5.608 125.548 119.914 0.043 0.000 2.525 191 V HA 0.465 4.585 4.120 0.000 0.000 0.299 191 V C -2.261 173.989 176.094 0.259 0.000 1.034 191 V CA -1.782 60.629 62.300 0.185 0.000 0.863 191 V CB 2.110 34.146 31.823 0.355 0.000 0.999 191 V HN 0.461 nan 8.190 nan 0.000 0.423 192 P HA 0.401 nan 4.420 nan 0.000 0.275 192 P C -0.978 176.397 177.300 0.124 0.000 1.227 192 P CA -0.147 63.032 63.100 0.131 0.000 0.781 192 P CB 0.588 32.328 31.700 0.067 0.000 0.906 193 L N 3.861 125.134 121.223 0.084 0.000 2.401 193 L HA 0.368 4.708 4.340 0.000 0.000 0.263 193 L C -0.592 176.219 176.870 -0.098 0.000 1.004 193 L CA -0.600 54.239 54.840 -0.001 0.000 0.881 193 L CB 0.805 42.866 42.059 0.004 0.000 1.219 193 L HN 0.179 nan 8.230 nan 0.000 0.441 194 L N 4.790 125.930 121.223 -0.140 0.000 2.261 194 L HA 0.425 4.765 4.340 0.000 0.000 0.289 194 L C -0.051 176.685 176.870 -0.225 0.000 1.059 194 L CA 0.188 54.905 54.840 -0.205 0.000 0.816 194 L CB 0.911 42.855 42.059 -0.192 0.000 1.191 194 L HN 0.431 nan 8.230 nan 0.000 0.431 195 I N 3.222 123.635 120.570 -0.262 0.000 2.321 195 I HA 0.386 4.556 4.170 0.000 0.000 0.291 195 I C 0.040 176.073 176.117 -0.140 0.000 0.998 195 I CA -0.289 60.846 61.300 -0.275 0.000 1.227 195 I CB 1.179 38.869 38.000 -0.517 0.000 1.368 195 I HN 0.562 nan 8.210 nan 0.000 0.466 196 T N 1.164 115.691 114.554 -0.046 0.000 2.879 196 T HA 0.406 4.756 4.350 0.000 0.000 0.290 196 T C -0.765 174.013 174.700 0.130 0.000 0.993 196 T CA -1.049 61.104 62.100 0.088 0.000 0.975 196 T CB 1.752 70.698 68.868 0.130 0.000 0.981 196 T HN 0.540 nan 8.240 nan 0.000 0.439 197 D N 2.526 123.069 120.400 0.238 0.000 2.225 197 D HA 0.520 5.160 4.640 0.000 0.000 0.249 197 D C -0.186 176.300 176.300 0.310 0.000 1.052 197 D CA -0.762 53.377 54.000 0.232 0.000 0.909 197 D CB 1.092 42.037 40.800 0.243 0.000 1.186 197 D HN 0.387 nan 8.370 nan 0.000 0.431 198 R N 0.603 121.247 120.500 0.241 0.000 2.740 198 R HA 0.538 4.879 4.340 0.000 0.000 0.273 198 R C -0.879 175.629 176.300 0.346 0.000 0.998 198 R CA -0.738 55.542 56.100 0.300 0.000 0.900 198 R CB 1.919 32.229 30.300 0.016 0.000 1.223 198 R HN 0.511 nan 8.270 nan 0.000 0.466 199 T N 2.428 117.308 114.554 0.544 0.000 2.779 199 T HA 0.625 4.975 4.350 0.000 0.000 0.280 199 T C 0.132 175.020 174.700 0.314 0.000 0.987 199 T CA -0.431 61.894 62.100 0.373 0.000 0.966 199 T CB 0.929 70.091 68.868 0.489 0.000 0.933 199 T HN 0.305 nan 8.240 nan 0.000 0.442 200 I N 3.547 124.208 120.570 0.153 0.000 2.436 200 I HA 0.357 4.527 4.170 0.000 0.000 0.289 200 I C 0.185 176.349 176.117 0.078 0.000 1.010 200 I CA -1.112 60.258 61.300 0.115 0.000 1.098 200 I CB 1.608 39.633 38.000 0.041 0.000 1.266 200 I HN 0.460 nan 8.210 nan 0.000 0.434 201 N N 4.634 123.397 118.700 0.104 0.000 2.399 201 N HA 0.064 4.804 4.740 0.000 0.000 0.250 201 N C 0.947 176.475 175.510 0.031 0.000 1.272 201 N CA -0.114 52.971 53.050 0.060 0.000 0.928 201 N CB 0.832 39.378 38.487 0.098 0.000 1.158 201 N HN 0.590 nan 8.380 nan 0.000 0.463 202 E N 0.278 120.486 120.200 0.013 0.000 2.097 202 E HA -0.231 4.119 4.350 0.000 0.000 0.196 202 E C 0.474 177.085 176.600 0.019 0.000 1.000 202 E CA 1.411 57.816 56.400 0.009 0.000 0.804 202 E CB -0.111 29.591 29.700 0.003 0.000 0.740 202 E HN 0.608 nan 8.360 nan 0.000 0.454 203 D N -0.543 119.872 120.400 0.025 0.000 2.371 203 D HA -0.025 4.615 4.640 0.000 0.000 0.234 203 D C 1.238 177.554 176.300 0.026 0.000 1.049 203 D CA 0.859 54.873 54.000 0.024 0.000 0.907 203 D CB -0.050 40.765 40.800 0.024 0.000 0.891 203 D HN 0.278 nan 8.370 nan 0.000 0.531 204 G N 0.018 108.837 108.800 0.032 0.000 2.179 204 G HA2 -0.290 3.671 3.960 0.000 0.000 0.260 204 G HA3 -0.290 3.671 3.960 0.000 0.000 0.260 204 G C 0.355 175.277 174.900 0.037 0.000 0.977 204 G CA 0.456 45.576 45.100 0.034 0.000 0.641 204 G HN 0.846 nan 8.290 nan 0.000 0.533 205 S N 0.122 115.853 115.700 0.051 0.000 2.584 205 S HA 0.714 5.184 4.470 0.000 0.000 0.273 205 S C 0.594 175.268 174.600 0.122 0.000 1.311 205 S CA -0.881 57.358 58.200 0.066 0.000 1.034 205 S CB 1.672 64.915 63.200 0.072 0.000 0.939 205 S HN 0.641 nan 8.310 nan 0.000 0.513 206 L N 2.308 123.618 121.223 0.144 0.000 2.490 206 L HA 0.253 4.593 4.340 0.000 0.000 0.274 206 L C -0.082 176.963 176.870 0.292 0.000 1.201 206 L CA -0.171 54.799 54.840 0.216 0.000 0.869 206 L CB -0.029 42.157 42.059 0.211 0.000 1.123 206 L HN 0.737 nan 8.230 nan 0.000 0.484 207 F N 4.054 124.128 119.950 0.206 0.000 2.458 207 F HA 0.452 4.979 4.527 0.000 0.000 0.336 207 F C -0.865 175.016 175.800 0.136 0.000 1.114 207 F CA -0.573 57.516 58.000 0.149 0.000 0.987 207 F CB 0.993 40.060 39.000 0.111 0.000 1.130 207 F HN 0.250 nan 8.300 nan 0.000 0.458 208 Y N 7.819 127.515 120.300 -1.006 0.000 2.421 208 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 208 Y C -2.547 172.612 175.900 -1.234 0.000 0.996 208 Y CA -2.610 54.833 58.100 -1.095 0.000 1.046 208 Y CB 1.868 39.674 38.460 -1.091 0.000 1.226 208 Y HN 0.464 nan 8.280 nan 0.000 0.445 209 P HA 0.087 nan 4.420 nan 0.000 0.271 209 P C -0.225 176.808 177.300 -0.445 0.000 1.216 209 P CA 0.247 62.933 63.100 -0.689 0.000 0.771 209 P CB 1.740 33.240 31.700 -0.333 0.000 0.864 210 S N 0.854 116.386 115.700 -0.280 0.000 2.558 210 S HA 0.355 4.826 4.470 0.000 0.000 0.217 210 S C 0.649 175.168 174.600 -0.135 0.000 0.975 210 S CA 0.483 58.573 58.200 -0.184 0.000 0.912 210 S CB -0.122 62.999 63.200 -0.131 0.000 0.776 210 S HN 0.809 nan 8.310 nan 0.000 0.526 211 A N 1.073 123.824 122.820 -0.115 0.000 2.586 211 A HA 0.639 4.959 4.320 0.000 0.000 0.291 211 A C -3.178 174.368 177.584 -0.063 0.000 1.062 211 A CA -1.361 50.625 52.037 -0.085 0.000 0.666 211 A CB 0.031 18.994 19.000 -0.062 0.000 1.281 211 A HN 0.017 nan 8.150 nan 0.000 0.421 212 P HA 0.239 nan 4.420 nan 0.000 0.268 212 P C -0.436 176.855 177.300 -0.015 0.000 1.208 212 P CA 0.103 63.188 63.100 -0.027 0.000 0.777 212 P CB 0.349 32.041 31.700 -0.012 0.000 0.875 213 E N 2.004 122.198 120.200 -0.011 0.000 2.384 213 E HA 0.003 4.353 4.350 0.000 0.000 0.266 213 E C -0.078 176.518 176.600 -0.007 0.000 1.012 213 E CA -0.028 56.368 56.400 -0.007 0.000 0.901 213 E CB -0.199 29.493 29.700 -0.014 0.000 0.967 213 E HN 0.375 nan 8.360 nan 0.000 0.435 214 N N 2.133 120.830 118.700 -0.005 0.000 2.671 214 N HA -0.112 4.628 4.740 0.000 0.000 0.261 214 N C -2.494 173.015 175.510 -0.001 0.000 1.053 214 N CA 0.288 53.336 53.050 -0.003 0.000 0.732 214 N CB -1.251 37.234 38.487 -0.004 0.000 0.887 214 N HN 0.372 nan 8.380 nan 0.000 0.546 215 P HA 0.076 nan 4.420 nan 0.000 0.271 215 P C 0.350 177.653 177.300 0.004 0.000 1.233 215 P CA 0.006 63.104 63.100 -0.003 0.000 0.764 215 P CB 0.874 32.566 31.700 -0.015 0.000 0.825 216 S N 5.056 120.765 115.700 0.013 0.000 2.643 216 S HA -0.044 4.426 4.470 0.000 0.000 0.310 216 S C -0.887 173.726 174.600 0.021 0.000 1.253 216 S CA -0.649 57.565 58.200 0.023 0.000 1.047 216 S CB -0.204 63.019 63.200 0.038 0.000 0.767 216 S HN 0.373 nan 8.310 nan 0.000 0.498 217 P HA 0.022 nan 4.420 nan 0.000 0.233 217 P C 1.324 178.647 177.300 0.039 0.000 1.167 217 P CA 0.534 63.648 63.100 0.022 0.000 0.770 217 P CB -0.088 31.624 31.700 0.021 0.000 0.837 218 S N 0.076 115.812 115.700 0.060 0.000 2.370 218 S HA -0.073 4.397 4.470 0.000 0.000 0.226 218 S C 1.158 175.833 174.600 0.124 0.000 1.033 218 S CA 0.540 58.807 58.200 0.112 0.000 1.011 218 S CB -0.847 62.430 63.200 0.128 0.000 0.852 218 S HN 0.170 nan 8.310 nan 0.000 0.457 219 L N 2.667 123.917 121.223 0.046 0.000 2.529 219 L HA 0.075 4.415 4.340 0.000 0.000 0.287 219 L C -2.028 174.736 176.870 -0.177 0.000 1.241 219 L CA -1.231 53.568 54.840 -0.068 0.000 0.857 219 L CB -0.460 41.565 42.059 -0.056 0.000 1.113 219 L HN 0.129 nan 8.230 nan 0.000 0.504 220 P HA 0.152 nan 4.420 nan 0.000 0.273 220 P C -1.141 176.047 177.300 -0.187 0.000 1.250 220 P CA -0.421 62.483 63.100 -0.327 0.000 0.793 220 P CB 0.519 31.923 31.700 -0.493 0.000 1.011 221 N N -0.241 118.382 118.700 -0.128 0.000 2.500 221 N HA 0.405 5.145 4.740 0.000 0.000 0.291 221 N C -2.749 172.723 175.510 -0.063 0.000 1.092 221 N CA -1.568 51.428 53.050 -0.091 0.000 0.890 221 N CB 0.350 38.800 38.487 -0.062 0.000 1.466 221 N HN 0.124 nan 8.380 nan 0.000 0.507 222 P HA 0.205 nan 4.420 nan 0.000 0.271 222 P C -1.025 176.177 177.300 -0.164 0.000 1.233 222 P CA -0.424 62.600 63.100 -0.127 0.000 0.789 222 P CB 0.767 32.372 31.700 -0.158 0.000 0.951 223 S N 0.593 116.195 115.700 -0.164 0.000 2.500 223 S HA 0.445 4.915 4.470 0.000 0.000 0.301 223 S C -0.250 174.254 174.600 -0.160 0.000 1.092 223 S CA -0.941 57.150 58.200 -0.182 0.000 1.030 223 S CB 0.207 63.315 63.200 -0.154 0.000 1.031 223 S HN 0.455 nan 8.310 nan 0.000 0.483 224 I N 5.186 125.647 120.570 -0.181 0.000 2.872 224 I HA 0.238 4.408 4.170 0.000 0.000 0.291 224 I C -0.186 175.899 176.117 -0.053 0.000 1.216 224 I CA 0.069 61.298 61.300 -0.119 0.000 1.424 224 I CB 0.629 38.533 38.000 -0.159 0.000 1.351 224 I HN 0.488 nan 8.210 nan 0.000 0.592 225 V N 4.523 124.426 119.914 -0.019 0.000 2.769 225 V HA 0.568 4.688 4.120 0.000 0.000 0.312 225 V C -2.067 174.076 176.094 0.081 0.000 1.058 225 V CA -1.321 60.980 62.300 0.003 0.000 0.952 225 V CB 1.013 32.798 31.823 -0.063 0.000 1.019 225 V HN 0.727 nan 8.190 nan 0.000 0.445 226 P HA 0.277 nan 4.420 nan 0.000 0.237 226 P C 0.219 177.662 177.300 0.238 0.000 1.178 226 P CA 1.064 64.285 63.100 0.201 0.000 0.766 226 P CB 0.411 32.206 31.700 0.157 0.000 0.876 227 A N -0.565 122.330 122.820 0.124 0.000 2.555 227 A HA 0.575 4.895 4.320 0.000 0.000 0.297 227 A C -2.021 175.599 177.584 0.059 0.000 1.060 227 A CA -0.526 51.555 52.037 0.073 0.000 0.710 227 A CB 0.580 19.606 19.000 0.044 0.000 1.282 227 A HN -0.013 nan 8.150 nan 0.000 0.399 228 F N 2.266 122.176 119.950 -0.066 0.000 2.477 228 F HA 0.627 5.155 4.527 0.000 0.000 0.335 228 F C -0.708 175.065 175.800 -0.046 0.000 1.130 228 F CA -0.698 57.240 58.000 -0.103 0.000 0.948 228 F CB 1.423 40.348 39.000 -0.125 0.000 1.154 228 F HN 0.612 nan 8.300 nan 0.000 0.439 229 c N 5.259 123.270 118.600 -0.982 0.000 2.293 229 c HA 0.700 5.270 4.570 0.000 0.000 0.323 229 c C 0.818 174.296 174.090 -1.019 0.000 1.240 229 c CA -0.892 54.989 56.329 -0.747 0.000 1.497 229 c CB 0.107 42.387 42.510 -0.384 0.000 2.171 229 c HN 1.071 nan 8.230 nan 0.000 0.465 230 G N 2.014 110.423 108.800 -0.651 0.000 2.467 230 G HA2 0.308 4.268 3.960 0.000 0.000 0.257 230 G HA3 0.308 4.268 3.960 0.000 0.000 0.257 230 G C 0.473 175.334 174.900 -0.064 0.000 1.227 230 G CA -0.122 44.877 45.100 -0.167 0.000 0.835 230 G HN 0.856 nan 8.290 nan 0.000 0.556 231 E N -0.061 120.141 120.200 0.004 0.000 2.208 231 E HA -0.019 4.331 4.350 0.000 0.000 0.193 231 E C 0.600 177.243 176.600 0.071 0.000 0.988 231 E CA 0.834 57.248 56.400 0.023 0.000 0.828 231 E CB 0.227 29.936 29.700 0.015 0.000 0.763 231 E HN 0.432 nan 8.360 nan 0.000 0.478 232 T N 0.769 115.297 114.554 -0.044 0.000 2.908 232 T HA 0.411 4.761 4.350 0.000 0.000 0.290 232 T C -0.396 174.091 174.700 -0.355 0.000 1.034 232 T CA -0.708 61.161 62.100 -0.386 0.000 1.010 232 T CB 1.770 70.310 68.868 -0.546 0.000 1.068 232 T HN -0.111 nan 8.240 nan 0.000 0.481 233 I N 2.999 123.165 120.570 -0.673 0.000 2.377 233 I HA 0.479 4.650 4.170 0.000 0.000 0.293 233 I C -0.672 175.146 176.117 -0.499 0.000 0.987 233 I CA -0.953 60.150 61.300 -0.328 0.000 1.185 233 I CB 1.020 39.051 38.000 0.051 0.000 1.341 233 I HN 0.405 nan 8.210 nan 0.000 0.455 234 L N 6.288 127.370 121.223 -0.234 0.000 2.330 234 L HA 0.687 5.027 4.340 0.000 0.000 0.271 234 L C -0.175 176.599 176.870 -0.161 0.000 1.013 234 L CA -0.753 53.974 54.840 -0.188 0.000 0.816 234 L CB 1.983 43.987 42.059 -0.092 0.000 1.287 234 L HN 0.223 nan 8.230 nan 0.000 0.435 235 V N 1.578 121.397 119.914 -0.158 0.000 2.588 235 V HA 0.415 4.536 4.120 0.000 0.000 0.304 235 V C -0.320 175.656 176.094 -0.198 0.000 1.042 235 V CA -0.943 61.251 62.300 -0.178 0.000 0.877 235 V CB 1.613 33.337 31.823 -0.165 0.000 0.996 235 V HN 0.792 nan 8.190 nan 0.000 0.425 236 N N 3.285 121.843 118.700 -0.238 0.000 2.721 236 N HA -0.211 4.529 4.740 0.000 0.000 0.249 236 N C 1.129 176.412 175.510 -0.379 0.000 1.072 236 N CA 1.765 54.647 53.050 -0.280 0.000 0.710 236 N CB -1.154 37.228 38.487 -0.175 0.000 0.993 236 N HN 1.696 nan 8.380 nan 0.000 0.547 237 G N -2.216 106.280 108.800 -0.507 0.000 2.143 237 G HA2 -0.333 3.627 3.960 0.000 0.000 0.249 237 G HA3 -0.333 3.627 3.960 0.000 0.000 0.249 237 G C -0.148 174.674 174.900 -0.131 0.000 0.981 237 G CA 0.684 45.481 45.100 -0.505 0.000 0.665 237 G HN 0.370 nan 8.290 nan 0.000 0.528 238 K N 0.244 120.573 120.400 -0.119 0.000 2.324 238 K HA 0.605 4.925 4.320 0.000 0.000 0.253 238 K C 0.407 176.973 176.600 -0.056 0.000 0.932 238 K CA -0.809 55.446 56.287 -0.053 0.000 0.799 238 K CB 2.316 34.773 32.500 -0.073 0.000 1.154 238 K HN 0.094 nan 8.250 nan 0.000 0.425 239 V N 3.483 123.385 119.914 -0.020 0.000 2.599 239 V HA -0.040 4.080 4.120 0.000 0.000 0.300 239 V C 0.342 176.471 176.094 0.059 0.000 1.034 239 V CA -0.108 62.116 62.300 -0.127 0.000 1.115 239 V CB -0.163 31.615 31.823 -0.075 0.000 0.934 239 V HN 0.703 nan 8.190 nan 0.000 0.485 240 W N 4.394 125.742 121.300 0.080 0.000 7.568 240 W HA -0.142 4.518 4.660 0.000 0.000 0.425 240 W C -2.064 174.589 176.519 0.223 0.000 1.747 240 W CA -0.507 56.912 57.345 0.124 0.000 1.211 240 W CB -1.788 27.662 29.460 -0.016 0.000 2.964 240 W HN 0.446 nan 8.180 nan 0.000 1.603 241 P HA 0.315 nan 4.420 nan 0.000 0.279 241 P C -0.624 176.747 177.300 0.118 0.000 1.276 241 P CA -0.158 63.010 63.100 0.114 0.000 0.801 241 P CB 1.031 32.685 31.700 -0.076 0.000 1.127 242 Y N -0.580 119.726 120.300 0.011 0.000 2.487 242 Y HA 0.760 5.310 4.550 0.000 0.000 0.337 242 Y C -1.134 174.692 175.900 -0.123 0.000 1.076 242 Y CA -1.666 56.363 58.100 -0.119 0.000 1.115 242 Y CB 0.972 39.387 38.460 -0.074 0.000 1.235 242 Y HN 0.174 nan 8.280 nan 0.000 0.468 243 L N 2.832 124.038 121.223 -0.029 0.000 2.376 243 L HA 0.477 4.817 4.340 0.000 0.000 0.275 243 L C -1.049 175.890 176.870 0.116 0.000 0.987 243 L CA -0.772 54.073 54.840 0.008 0.000 0.828 243 L CB 1.799 43.873 42.059 0.025 0.000 1.249 243 L HN 0.816 nan 8.230 nan 0.000 0.409 244 E N 4.406 124.702 120.200 0.160 0.000 2.257 244 E HA 0.450 4.800 4.350 0.000 0.000 0.278 244 E C -0.622 175.992 176.600 0.022 0.000 1.049 244 E CA -0.339 56.122 56.400 0.101 0.000 0.876 244 E CB 1.361 31.145 29.700 0.139 0.000 1.035 244 E HN 0.530 nan 8.360 nan 0.000 0.419 245 V N 0.084 119.934 119.914 -0.107 0.000 2.864 245 V HA 0.429 4.549 4.120 0.000 0.000 0.314 245 V C -0.136 175.977 176.094 0.033 0.000 1.073 245 V CA -1.132 61.063 62.300 -0.175 0.000 0.956 245 V CB 1.794 33.096 31.823 -0.868 0.000 1.023 245 V HN 0.544 nan 8.190 nan 0.000 0.435 246 E N 3.501 123.891 120.200 0.316 0.000 2.373 246 E HA 0.281 4.631 4.350 0.000 0.000 0.263 246 E C -2.390 174.365 176.600 0.257 0.000 1.073 246 E CA -1.865 54.693 56.400 0.264 0.000 0.894 246 E CB 0.688 30.547 29.700 0.266 0.000 1.008 246 E HN 0.654 nan 8.360 nan 0.000 0.420 247 P HA 0.033 nan 4.420 nan 0.000 0.252 247 P C -1.035 176.349 177.300 0.139 0.000 1.727 247 P CA 0.340 63.539 63.100 0.164 0.000 1.134 247 P CB -0.157 31.596 31.700 0.089 0.000 1.876 248 R N 0.389 121.033 120.500 0.241 0.000 2.835 248 R HA 0.453 4.794 4.340 0.000 0.000 0.271 248 R C -1.194 175.228 176.300 0.203 0.000 1.013 248 R CA -1.201 54.963 56.100 0.106 0.000 0.876 248 R CB 0.600 30.862 30.300 -0.064 0.000 1.348 248 R HN -0.187 nan 8.270 nan 0.000 0.453 249 K N 0.645 121.055 120.400 0.018 0.000 2.322 249 K HA 0.247 4.567 4.320 0.000 0.000 0.283 249 K C -1.186 175.412 176.600 -0.004 0.000 1.042 249 K CA -0.016 56.284 56.287 0.022 0.000 0.958 249 K CB 0.424 32.887 32.500 -0.061 0.000 0.984 249 K HN 0.289 nan 8.250 nan 0.000 0.473 250 Y N 0.841 121.117 120.300 -0.040 0.000 2.524 250 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 250 Y C 0.116 175.822 175.900 -0.323 0.000 1.012 250 Y CA -0.934 57.063 58.100 -0.172 0.000 1.068 250 Y CB 1.818 40.112 38.460 -0.276 0.000 1.249 250 Y HN 0.417 nan 8.280 nan 0.000 0.468 251 R N 2.448 122.800 120.500 -0.247 0.000 2.393 251 R HA 0.582 4.922 4.340 0.000 0.000 0.310 251 R C -2.051 174.029 176.300 -0.368 0.000 0.968 251 R CA -0.397 55.586 56.100 -0.194 0.000 0.867 251 R CB 0.547 30.805 30.300 -0.071 0.000 1.124 251 R HN 0.548 nan 8.270 nan 0.000 0.450 252 F N 2.901 122.951 119.950 0.167 0.000 2.495 252 F HA 0.489 5.016 4.527 0.000 0.000 0.327 252 F C 0.158 176.016 175.800 0.098 0.000 1.103 252 F CA -1.001 57.096 58.000 0.162 0.000 0.949 252 F CB 1.654 40.776 39.000 0.205 0.000 1.142 252 F HN 0.233 nan 8.300 nan 0.000 0.457 253 R N 2.945 123.596 120.500 0.253 0.000 2.280 253 R HA 0.417 4.757 4.340 0.000 0.000 0.326 253 R C -1.202 175.161 176.300 0.105 0.000 1.080 253 R CA -0.534 55.646 56.100 0.134 0.000 1.002 253 R CB 0.594 30.947 30.300 0.088 0.000 1.136 253 R HN 0.362 nan 8.270 nan 0.000 0.509 254 V N 5.384 125.352 119.914 0.089 0.000 2.406 254 V HA 0.411 4.531 4.120 0.000 0.000 0.272 254 V C 0.618 176.674 176.094 -0.063 0.000 1.043 254 V CA -0.493 61.826 62.300 0.033 0.000 0.915 254 V CB 1.016 32.896 31.823 0.095 0.000 0.988 254 V HN 0.507 nan 8.190 nan 0.000 0.466 255 I N 4.272 124.734 120.570 -0.179 0.000 2.418 255 I HA 0.364 4.535 4.170 0.000 0.000 0.287 255 I C -0.025 175.841 176.117 -0.418 0.000 1.008 255 I CA -0.493 60.584 61.300 -0.373 0.000 1.104 255 I CB 1.830 39.530 38.000 -0.500 0.000 1.264 255 I HN 0.485 nan 8.210 nan 0.000 0.438 256 N N 5.441 123.898 118.700 -0.405 0.000 2.415 256 N HA 0.295 5.035 4.740 0.000 0.000 0.250 256 N C 0.138 175.313 175.510 -0.558 0.000 1.127 256 N CA -0.064 52.803 53.050 -0.305 0.000 0.945 256 N CB 1.403 39.858 38.487 -0.054 0.000 1.196 256 N HN 0.746 nan 8.380 nan 0.000 0.499 257 A N 2.461 124.986 122.820 -0.493 0.000 2.545 257 A HA 0.261 4.581 4.320 0.000 0.000 0.277 257 A C 0.305 177.865 177.584 -0.039 0.000 1.301 257 A CA -0.422 51.312 52.037 -0.504 0.000 0.935 257 A CB -0.071 18.695 19.000 -0.389 0.000 1.093 257 A HN 0.502 nan 8.150 nan 0.000 0.519 258 S N 0.240 115.965 115.700 0.043 0.000 2.632 258 S HA 0.174 4.644 4.470 0.000 0.000 0.271 258 S C 0.965 175.679 174.600 0.189 0.000 1.260 258 S CA -0.549 57.756 58.200 0.174 0.000 1.010 258 S CB 0.948 64.288 63.200 0.234 0.000 0.965 258 S HN 0.511 nan 8.310 nan 0.000 0.534 259 N N 1.382 120.230 118.700 0.247 0.000 2.080 259 N HA -0.042 4.698 4.740 0.000 0.000 0.189 259 N C 1.383 176.993 175.510 0.166 0.000 1.036 259 N CA 1.511 54.693 53.050 0.221 0.000 0.846 259 N CB -0.107 38.540 38.487 0.267 0.000 1.015 259 N HN 0.557 nan 8.380 nan 0.000 0.423 260 T N -1.137 113.508 114.554 0.152 0.000 3.057 260 T HA 0.156 4.506 4.350 0.000 0.000 0.254 260 T C 0.534 175.216 174.700 -0.029 0.000 0.965 260 T CA -0.443 61.679 62.100 0.036 0.000 0.978 260 T CB 0.784 69.670 68.868 0.030 0.000 1.169 260 T HN 0.027 nan 8.240 nan 0.000 0.489 261 R N 2.754 123.222 120.500 -0.053 0.000 2.484 261 R HA 0.178 4.518 4.340 0.000 0.000 0.293 261 R C -0.882 175.203 176.300 -0.358 0.000 1.023 261 R CA 0.602 56.553 56.100 -0.250 0.000 1.037 261 R CB 0.209 30.290 30.300 -0.365 0.000 0.951 261 R HN 0.086 nan 8.270 nan 0.000 0.418 262 T N 4.726 119.074 114.554 -0.344 0.000 2.837 262 T HA 0.278 4.628 4.350 0.000 0.000 0.285 262 T C -0.972 173.441 174.700 -0.479 0.000 0.984 262 T CA -0.120 61.806 62.100 -0.291 0.000 1.049 262 T CB 0.435 69.238 68.868 -0.109 0.000 0.947 262 T HN 0.355 nan 8.240 nan 0.000 0.472 263 Y N 1.819 122.073 120.300 -0.077 0.000 2.457 263 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 263 Y C 0.663 176.461 175.900 -0.170 0.000 1.119 263 Y CA -1.123 56.906 58.100 -0.120 0.000 1.143 263 Y CB 1.269 39.636 38.460 -0.155 0.000 1.230 263 Y HN 0.582 nan 8.280 nan 0.000 0.469 264 N N 1.828 120.509 118.700 -0.032 0.000 2.540 264 N HA 0.492 5.232 4.740 0.000 0.000 0.275 264 N C -2.147 173.244 175.510 -0.199 0.000 1.053 264 N CA -0.342 52.623 53.050 -0.141 0.000 0.876 264 N CB 0.570 39.011 38.487 -0.076 0.000 1.284 264 N HN 0.450 nan 8.380 nan 0.000 0.518 265 L N 2.096 123.038 121.223 -0.469 0.000 2.322 265 L HA 0.682 5.023 4.340 0.000 0.000 0.279 265 L C 0.113 176.893 176.870 -0.150 0.000 1.036 265 L CA -0.237 54.336 54.840 -0.445 0.000 0.807 265 L CB 1.670 43.152 42.059 -0.961 0.000 1.226 265 L HN 0.669 nan 8.230 nan 0.000 0.433 266 S N 1.583 117.352 115.700 0.115 0.000 2.615 266 S HA 0.742 5.212 4.470 0.000 0.000 0.269 266 S C -1.210 173.468 174.600 0.130 0.000 1.161 266 S CA -1.034 57.306 58.200 0.233 0.000 0.817 266 S CB 0.884 64.129 63.200 0.075 0.000 1.131 266 S HN 0.368 nan 8.310 nan 0.000 0.467 267 L N 2.075 123.246 121.223 -0.087 0.000 2.296 267 L HA 0.429 4.769 4.340 0.000 0.000 0.286 267 L C 0.687 177.494 176.870 -0.105 0.000 1.023 267 L CA -0.745 54.026 54.840 -0.114 0.000 0.812 267 L CB 1.371 43.257 42.059 -0.288 0.000 1.223 267 L HN 0.979 nan 8.230 nan 0.000 0.421 268 D N 1.295 121.652 120.400 -0.072 0.000 2.378 268 D HA -0.161 4.479 4.640 0.000 0.000 0.227 268 D C 0.866 177.107 176.300 -0.098 0.000 1.012 268 D CA 0.500 54.458 54.000 -0.071 0.000 0.905 268 D CB -0.093 40.677 40.800 -0.051 0.000 0.895 268 D HN 0.590 nan 8.370 nan 0.000 0.532 269 N N -0.069 118.540 118.700 -0.152 0.000 2.322 269 N HA 0.079 4.819 4.740 0.000 0.000 0.194 269 N C 1.556 176.963 175.510 -0.171 0.000 1.126 269 N CA 0.566 53.506 53.050 -0.184 0.000 0.845 269 N CB -0.181 38.119 38.487 -0.311 0.000 0.976 269 N HN 0.234 nan 8.380 nan 0.000 0.475 270 G N -1.003 107.709 108.800 -0.147 0.000 2.168 270 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 270 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 270 G C 0.469 175.285 174.900 -0.139 0.000 0.977 270 G CA 0.262 45.291 45.100 -0.118 0.000 0.659 270 G HN 0.793 nan 8.290 nan 0.000 0.533 271 G N -0.669 108.001 108.800 -0.217 0.000 2.636 271 G HA2 0.445 4.405 3.960 0.000 0.000 0.246 271 G HA3 0.445 4.405 3.960 0.000 0.000 0.246 271 G C -0.247 174.488 174.900 -0.275 0.000 1.216 271 G CA 0.100 45.093 45.100 -0.177 0.000 0.854 271 G HN 0.235 nan 8.290 nan 0.000 0.572 272 D N -0.491 119.790 120.400 -0.198 0.000 2.253 272 D HA 0.392 5.032 4.640 0.000 0.000 0.249 272 D C -0.205 175.898 176.300 -0.328 0.000 1.049 272 D CA 0.170 54.040 54.000 -0.218 0.000 0.929 272 D CB 1.245 42.012 40.800 -0.055 0.000 1.176 272 D HN 0.091 nan 8.370 nan 0.000 0.437 273 F N 0.408 120.407 119.950 0.081 0.000 2.379 273 F HA 0.395 4.922 4.527 0.000 0.000 0.332 273 F C 0.805 176.641 175.800 0.060 0.000 1.096 273 F CA -0.776 57.283 58.000 0.098 0.000 1.105 273 F CB 0.680 39.815 39.000 0.224 0.000 1.189 273 F HN 0.021 nan 8.300 nan 0.000 0.515 274 I N 2.301 122.999 120.570 0.214 0.000 2.337 274 I HA 0.162 4.333 4.170 0.000 0.000 0.285 274 I C -0.185 175.979 176.117 0.079 0.000 1.041 274 I CA -0.449 60.916 61.300 0.108 0.000 1.199 274 I CB 0.959 38.982 38.000 0.039 0.000 1.370 274 I HN 0.577 nan 8.210 nan 0.000 0.470 275 Q N 6.526 126.353 119.800 0.044 0.000 2.286 275 Q HA 0.184 4.524 4.340 0.000 0.000 0.267 275 Q C 0.811 176.755 176.000 -0.093 0.000 1.028 275 Q CA 0.048 55.810 55.803 -0.069 0.000 0.901 275 Q CB 0.902 29.543 28.738 -0.162 0.000 1.183 275 Q HN 0.849 nan 8.270 nan 0.000 0.392 276 I N 0.515 121.026 120.570 -0.098 0.000 4.070 276 I HA 0.514 4.684 4.170 0.000 0.000 0.328 276 I C 0.533 176.579 176.117 -0.117 0.000 1.298 276 I CA -0.241 61.005 61.300 -0.090 0.000 1.173 276 I CB 0.951 38.920 38.000 -0.051 0.000 1.051 276 I HN 0.468 nan 8.210 nan 0.000 0.409 277 G N 0.892 109.590 108.800 -0.170 0.000 2.718 277 G HA2 0.585 4.545 3.960 0.000 0.000 0.295 277 G HA3 0.585 4.545 3.960 0.000 0.000 0.295 277 G C -1.030 173.700 174.900 -0.284 0.000 1.421 277 G CA -0.036 44.961 45.100 -0.170 0.000 0.902 277 G HN 0.273 nan 8.290 nan 0.000 0.501 278 S N -0.041 115.525 115.700 -0.223 0.000 2.801 278 S HA 0.520 4.990 4.470 0.000 0.000 0.312 278 S C 0.591 175.127 174.600 -0.107 0.000 1.112 278 S CA -0.403 57.648 58.200 -0.249 0.000 0.943 278 S CB 1.512 64.572 63.200 -0.233 0.000 1.269 278 S HN 0.387 nan 8.310 nan 0.000 0.558 279 D N 1.458 121.817 120.400 -0.069 0.000 2.191 279 D HA -0.109 4.531 4.640 0.000 0.000 0.190 279 D C 1.702 178.005 176.300 0.005 0.000 1.007 279 D CA 2.110 56.106 54.000 -0.006 0.000 0.865 279 D CB -0.961 39.841 40.800 0.003 0.000 0.929 279 D HN 0.781 nan 8.370 nan 0.000 0.447 280 G N -1.046 107.758 108.800 0.007 0.000 3.141 280 G HA2 0.441 4.401 3.960 0.000 0.000 0.218 280 G HA3 0.441 4.401 3.960 0.000 0.000 0.218 280 G C 0.700 175.624 174.900 0.041 0.000 1.170 280 G CA 0.516 45.631 45.100 0.025 0.000 0.769 280 G HN 0.665 nan 8.290 nan 0.000 0.546 281 G N -0.500 108.319 108.800 0.031 0.000 2.331 281 G HA2 -0.071 3.890 3.960 0.000 0.000 0.479 281 G HA3 -0.071 3.890 3.960 0.000 0.000 0.479 281 G C -0.461 174.448 174.900 0.013 0.000 1.262 281 G CA -0.975 44.139 45.100 0.023 0.000 1.029 281 G HN 0.403 nan 8.290 nan 0.000 0.487 282 L N 0.986 122.216 121.223 0.011 0.000 2.578 282 L HA 0.189 4.529 4.340 0.000 0.000 0.279 282 L C 1.276 178.123 176.870 -0.039 0.000 1.227 282 L CA -0.130 54.697 54.840 -0.022 0.000 0.900 282 L CB 0.017 42.068 42.059 -0.013 0.000 1.144 282 L HN 0.418 nan 8.230 nan 0.000 0.496 283 L N 5.690 126.852 121.223 -0.101 0.000 2.473 283 L HA 0.066 4.406 4.340 0.000 0.000 0.268 283 L C -1.016 175.744 176.870 -0.184 0.000 1.215 283 L CA -1.326 53.421 54.840 -0.155 0.000 0.823 283 L CB 0.031 41.987 42.059 -0.172 0.000 1.099 283 L HN 0.494 nan 8.230 nan 0.000 0.483 284 P HA -0.089 nan 4.420 nan 0.000 0.217 284 P C -0.013 177.089 177.300 -0.330 0.000 1.150 284 P CA 1.428 64.238 63.100 -0.482 0.000 0.832 284 P CB 0.311 31.297 31.700 -1.189 0.000 0.787 285 R N -0.201 120.145 120.500 -0.257 0.000 2.628 285 R HA 0.334 4.674 4.340 0.000 0.000 0.288 285 R C 0.131 176.363 176.300 -0.113 0.000 0.980 285 R CA -0.642 55.380 56.100 -0.130 0.000 0.891 285 R CB 1.467 31.727 30.300 -0.065 0.000 1.188 285 R HN 0.069 nan 8.270 nan 0.000 0.450 286 S N 0.259 115.898 115.700 -0.102 0.000 2.563 286 S HA 0.248 4.718 4.470 0.000 0.000 0.284 286 S C 0.326 174.889 174.600 -0.062 0.000 1.331 286 S CA -0.554 57.596 58.200 -0.083 0.000 1.047 286 S CB 0.638 63.792 63.200 -0.076 0.000 0.859 286 S HN 0.287 nan 8.310 nan 0.000 0.514 287 V N 2.840 122.730 119.914 -0.040 0.000 2.483 287 V HA 0.398 4.518 4.120 0.000 0.000 0.297 287 V C 0.053 176.168 176.094 0.036 0.000 1.027 287 V CA -0.903 61.394 62.300 -0.006 0.000 0.855 287 V CB 1.526 33.347 31.823 -0.004 0.000 0.995 287 V HN 0.893 nan 8.190 nan 0.000 0.424 288 K N 4.806 125.232 120.400 0.043 0.000 2.322 288 K HA 0.671 4.991 4.320 0.000 0.000 0.283 288 K C -1.089 175.582 176.600 0.119 0.000 1.042 288 K CA -0.159 56.171 56.287 0.072 0.000 0.958 288 K CB 0.824 33.347 32.500 0.039 0.000 0.984 288 K HN 0.496 nan 8.250 nan 0.000 0.473 289 L N 2.132 123.472 121.223 0.196 0.000 2.422 289 L HA 0.259 4.599 4.340 0.000 0.000 0.264 289 L C 1.005 178.049 176.870 0.290 0.000 0.984 289 L CA -0.663 54.340 54.840 0.271 0.000 0.819 289 L CB 1.794 44.098 42.059 0.408 0.000 1.330 289 L HN 0.688 nan 8.230 nan 0.000 0.410 290 N N 0.278 119.109 118.700 0.218 0.000 2.405 290 N HA -0.001 4.739 4.740 0.000 0.000 0.175 290 N C -0.046 175.614 175.510 0.250 0.000 1.051 290 N CA 0.637 53.766 53.050 0.131 0.000 0.899 290 N CB 0.691 39.218 38.487 0.067 0.000 1.000 290 N HN 0.748 nan 8.380 nan 0.000 0.451 291 S N -0.708 115.204 115.700 0.353 0.000 2.615 291 S HA 0.627 5.097 4.470 0.000 0.000 0.269 291 S C -1.184 173.586 174.600 0.283 0.000 1.161 291 S CA -0.924 57.454 58.200 0.297 0.000 0.817 291 S CB 1.523 64.790 63.200 0.113 0.000 1.131 291 S HN 0.199 nan 8.310 nan 0.000 0.467 292 F N -1.457 118.471 119.950 -0.037 0.000 2.650 292 F HA 0.807 5.334 4.527 0.000 0.000 0.310 292 F C -0.580 175.092 175.800 -0.215 0.000 1.112 292 F CA -0.880 57.024 58.000 -0.160 0.000 0.986 292 F CB 1.267 40.040 39.000 -0.378 0.000 1.285 292 F HN 0.689 nan 8.300 nan 0.000 0.440 293 S N 2.223 117.944 115.700 0.035 0.000 2.565 293 S HA 0.714 5.184 4.470 0.000 0.000 0.274 293 S C -1.118 173.509 174.600 0.045 0.000 1.309 293 S CA -0.354 57.853 58.200 0.011 0.000 1.043 293 S CB 0.975 64.230 63.200 0.092 0.000 0.939 293 S HN 0.776 nan 8.310 nan 0.000 0.504 294 L N 4.775 126.015 121.223 0.028 0.000 2.518 294 L HA 0.680 5.020 4.340 0.000 0.000 0.262 294 L C -0.102 176.825 176.870 0.095 0.000 0.982 294 L CA 0.017 54.903 54.840 0.075 0.000 0.873 294 L CB 1.020 43.116 42.059 0.061 0.000 1.198 294 L HN 0.800 nan 8.230 nan 0.000 0.427 295 A N 5.474 128.347 122.820 0.089 0.000 2.257 295 A HA 0.845 5.165 4.320 0.000 0.000 0.289 295 A C -2.504 175.105 177.584 0.042 0.000 1.095 295 A CA -1.508 50.568 52.037 0.065 0.000 0.836 295 A CB -0.197 18.858 19.000 0.092 0.000 1.111 295 A HN 0.543 nan 8.150 nan 0.000 0.497 296 P HA 0.192 nan 4.420 nan 0.000 0.263 296 P C 0.619 177.851 177.300 -0.114 0.000 1.175 296 P CA 2.098 65.200 63.100 0.002 0.000 0.761 296 P CB 0.743 32.511 31.700 0.113 0.000 0.794 297 A N 2.209 124.852 122.820 -0.295 0.000 4.030 297 A HA -0.267 4.053 4.320 0.000 0.000 0.261 297 A C 0.606 178.022 177.584 -0.281 0.000 0.920 297 A CA 0.931 52.728 52.037 -0.400 0.000 1.304 297 A CB -2.462 16.043 19.000 -0.824 0.000 1.035 297 A HN 0.583 nan 8.150 nan 0.000 0.829 298 E N -0.257 119.862 120.200 -0.134 0.000 2.398 298 E HA 0.422 4.772 4.350 0.000 0.000 0.263 298 E C 0.108 176.671 176.600 -0.061 0.000 1.046 298 E CA -0.050 56.339 56.400 -0.018 0.000 0.908 298 E CB 0.275 30.035 29.700 0.100 0.000 0.963 298 E HN 0.447 nan 8.360 nan 0.000 0.431 299 R N 1.449 121.957 120.500 0.013 0.000 2.670 299 R HA 0.382 4.722 4.340 0.000 0.000 0.289 299 R C -1.320 175.063 176.300 0.138 0.000 0.965 299 R CA -0.516 55.593 56.100 0.016 0.000 0.899 299 R CB 1.120 31.399 30.300 -0.035 0.000 1.173 299 R HN 0.487 nan 8.270 nan 0.000 0.456 300 Y N 0.357 120.561 120.300 -0.160 0.000 2.341 300 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 300 Y C -0.314 175.479 175.900 -0.178 0.000 0.965 300 Y CA -0.830 57.106 58.100 -0.273 0.000 1.108 300 Y CB 2.064 40.136 38.460 -0.646 0.000 1.180 300 Y HN 0.436 nan 8.280 nan 0.000 0.458 301 D N 5.740 126.077 120.400 -0.104 0.000 2.329 301 D HA 0.361 5.001 4.640 0.000 0.000 0.232 301 D C -0.853 175.424 176.300 -0.037 0.000 1.088 301 D CA -0.088 53.891 54.000 -0.035 0.000 0.835 301 D CB 0.665 41.435 40.800 -0.050 0.000 1.078 301 D HN 0.576 nan 8.370 nan 0.000 0.495 302 I N 0.064 120.669 120.570 0.058 0.000 2.828 302 I HA 0.568 4.738 4.170 0.000 0.000 0.302 302 I C -0.905 175.300 176.117 0.148 0.000 1.101 302 I CA -1.148 60.212 61.300 0.101 0.000 1.031 302 I CB 2.240 40.332 38.000 0.154 0.000 1.231 302 I HN 0.098 nan 8.210 nan 0.000 0.427 303 I N 4.613 125.257 120.570 0.124 0.000 2.377 303 I HA 0.450 4.620 4.170 0.000 0.000 0.293 303 I C -0.538 175.656 176.117 0.129 0.000 0.987 303 I CA -0.593 60.762 61.300 0.092 0.000 1.185 303 I CB 1.910 39.922 38.000 0.020 0.000 1.341 303 I HN 0.428 nan 8.210 nan 0.000 0.455 304 I N 5.105 125.737 120.570 0.104 0.000 2.378 304 I HA 0.228 4.398 4.170 0.000 0.000 0.291 304 I C -0.496 175.405 176.117 -0.360 0.000 0.992 304 I CA -0.503 60.694 61.300 -0.171 0.000 1.154 304 I CB 1.601 39.360 38.000 -0.402 0.000 1.315 304 I HN 0.453 nan 8.210 nan 0.000 0.448 305 D N 5.955 126.164 120.400 -0.320 0.000 2.396 305 D HA 0.233 4.873 4.640 0.000 0.000 0.225 305 D C 0.106 176.272 176.300 -0.224 0.000 1.121 305 D CA -0.190 53.688 54.000 -0.204 0.000 0.853 305 D CB 0.621 41.342 40.800 -0.132 0.000 1.043 305 D HN 0.257 nan 8.370 nan 0.000 0.500 306 F N 1.389 121.393 119.950 0.089 0.000 2.732 306 F HA 0.052 4.580 4.527 0.000 0.000 0.303 306 F C 2.321 178.090 175.800 -0.051 0.000 1.110 306 F CA -0.069 58.009 58.000 0.130 0.000 1.355 306 F CB -0.036 39.047 39.000 0.138 0.000 1.081 306 F HN 0.258 nan 8.300 nan 0.000 0.565 307 T N 0.283 114.828 114.554 -0.014 0.000 2.665 307 T HA -0.274 4.076 4.350 0.000 0.000 0.268 307 T C 2.219 176.818 174.700 -0.168 0.000 1.035 307 T CA 1.723 63.780 62.100 -0.071 0.000 1.151 307 T CB -0.378 68.430 68.868 -0.099 0.000 0.862 307 T HN 0.342 nan 8.240 nan 0.000 0.438 308 A N -0.073 122.489 122.820 -0.430 0.000 2.238 308 A HA 0.195 4.515 4.320 0.000 0.000 0.208 308 A C 0.576 177.949 177.584 -0.352 0.000 1.177 308 A CA 0.206 51.976 52.037 -0.445 0.000 0.804 308 A CB -0.388 18.265 19.000 -0.578 0.000 0.823 308 A HN 0.607 nan 8.150 nan 0.000 0.482 309 Y N -0.020 120.323 120.300 0.071 0.000 2.720 309 Y HA 0.310 4.860 4.550 0.000 0.000 0.268 309 Y C 0.473 176.413 175.900 0.068 0.000 1.142 309 Y CA -1.628 56.519 58.100 0.078 0.000 1.193 309 Y CB -0.631 37.906 38.460 0.128 0.000 1.176 309 Y HN 0.400 nan 8.280 nan 0.000 0.542 310 E N 0.576 120.864 120.200 0.146 0.000 2.452 310 E HA 0.265 4.615 4.350 0.000 0.000 0.261 310 E C 1.344 177.993 176.600 0.082 0.000 0.987 310 E CA 1.442 57.900 56.400 0.097 0.000 0.926 310 E CB 0.188 29.922 29.700 0.057 0.000 0.934 310 E HN 0.672 nan 8.360 nan 0.000 0.452 311 G N 3.556 112.390 108.800 0.057 0.000 2.284 311 G HA2 -0.312 3.649 3.960 0.000 0.000 0.247 311 G HA3 -0.312 3.649 3.960 0.000 0.000 0.247 311 G C 0.020 174.937 174.900 0.028 0.000 1.012 311 G CA 0.362 45.483 45.100 0.034 0.000 0.618 311 G HN 0.603 nan 8.290 nan 0.000 0.521 312 E N 0.744 120.978 120.200 0.056 0.000 2.349 312 E HA 0.552 4.902 4.350 0.000 0.000 0.265 312 E C -0.307 176.291 176.600 -0.003 0.000 1.064 312 E CA 0.049 56.468 56.400 0.032 0.000 0.886 312 E CB 1.017 30.748 29.700 0.052 0.000 1.036 312 E HN 0.147 nan 8.360 nan 0.000 0.413 313 S N 1.876 117.556 115.700 -0.034 0.000 2.438 313 S HA 0.403 4.874 4.470 0.000 0.000 0.316 313 S C -0.358 174.196 174.600 -0.076 0.000 1.084 313 S CA -0.540 57.618 58.200 -0.070 0.000 1.107 313 S CB 0.205 63.347 63.200 -0.097 0.000 0.981 313 S HN 0.287 nan 8.310 nan 0.000 0.466 314 I N 3.839 124.381 120.570 -0.048 0.000 2.436 314 I HA 0.437 4.607 4.170 0.000 0.000 0.289 314 I C -0.538 175.540 176.117 -0.064 0.000 1.010 314 I CA -0.565 60.722 61.300 -0.021 0.000 1.098 314 I CB 1.499 39.549 38.000 0.083 0.000 1.266 314 I HN 0.442 nan 8.210 nan 0.000 0.434 315 I N 6.232 126.728 120.570 -0.123 0.000 2.342 315 I HA 0.149 4.319 4.170 0.000 0.000 0.291 315 I C -0.170 175.913 176.117 -0.057 0.000 1.010 315 I CA -0.722 60.460 61.300 -0.196 0.000 1.308 315 I CB 1.380 39.293 38.000 -0.146 0.000 1.400 315 I HN 0.372 nan 8.210 nan 0.000 0.488 316 L N 7.783 128.956 121.223 -0.084 0.000 2.485 316 L HA 0.366 4.706 4.340 0.000 0.000 0.279 316 L C 0.328 177.203 176.870 0.009 0.000 1.124 316 L CA 0.456 55.310 54.840 0.024 0.000 0.888 316 L CB -0.082 41.960 42.059 -0.029 0.000 1.217 316 L HN 0.690 nan 8.230 nan 0.000 0.464 317 A N 4.388 127.226 122.820 0.031 0.000 2.281 317 A HA 0.721 5.041 4.320 0.000 0.000 0.329 317 A C -0.597 176.999 177.584 0.019 0.000 1.122 317 A CA -0.681 51.372 52.037 0.026 0.000 0.850 317 A CB 0.858 19.866 19.000 0.012 0.000 1.207 317 A HN 0.705 nan 8.150 nan 0.000 0.495 318 N N -0.939 117.783 118.700 0.036 0.000 2.371 318 N HA 0.351 5.091 4.740 0.000 0.000 0.291 318 N C 0.007 175.531 175.510 0.023 0.000 1.053 318 N CA 0.167 53.246 53.050 0.049 0.000 0.870 318 N CB 1.942 40.520 38.487 0.152 0.000 1.503 318 N HN 0.483 nan 8.380 nan 0.000 0.485 319 S N 1.474 117.172 115.700 -0.003 0.000 2.559 319 S HA 0.411 4.882 4.470 0.000 0.000 0.226 319 S C 0.457 175.041 174.600 -0.026 0.000 1.000 319 S CA -0.271 57.921 58.200 -0.015 0.000 0.948 319 S CB 0.135 63.324 63.200 -0.018 0.000 0.870 319 S HN 0.653 nan 8.310 nan 0.000 0.497 320 A N 1.513 124.312 122.820 -0.034 0.000 2.320 320 A HA 0.721 5.041 4.320 0.000 0.000 0.287 320 A C 0.738 178.276 177.584 -0.076 0.000 1.181 320 A CA -0.180 51.821 52.037 -0.061 0.000 0.831 320 A CB 0.004 18.953 19.000 -0.085 0.000 1.102 320 A HN 0.521 nan 8.150 nan 0.000 0.513 321 G N -0.321 108.437 108.800 -0.069 0.000 2.572 321 G HA2 0.421 4.381 3.960 0.000 0.000 0.261 321 G HA3 0.421 4.381 3.960 0.000 0.000 0.261 321 G C -0.414 174.424 174.900 -0.103 0.000 1.197 321 G CA -0.114 44.941 45.100 -0.074 0.000 0.870 321 G HN 1.122 nan 8.290 nan 0.000 0.548 322 c N 0.850 119.385 118.600 -0.109 0.000 2.547 322 c HA 0.647 5.217 4.570 0.000 0.000 0.327 322 c C 0.997 175.018 174.090 -0.115 0.000 1.076 322 c CA 0.417 56.668 56.329 -0.130 0.000 1.390 322 c CB -0.509 41.896 42.510 -0.175 0.000 1.918 322 c HN 1.990 nan 8.230 nan 0.000 0.438 323 G N 4.128 112.873 108.800 -0.092 0.000 2.221 323 G HA2 0.319 4.279 3.960 0.000 0.000 0.265 323 G HA3 0.319 4.279 3.960 0.000 0.000 0.265 323 G C 0.630 175.490 174.900 -0.067 0.000 1.041 323 G CA 0.616 45.669 45.100 -0.078 0.000 0.807 323 G HN 2.478 nan 8.290 nan 0.000 0.502 324 G N -1.470 107.294 108.800 -0.059 0.000 2.359 324 G HA2 0.432 4.392 3.960 0.000 0.000 0.314 324 G HA3 0.432 4.392 3.960 0.000 0.000 0.314 324 G C -0.878 173.992 174.900 -0.050 0.000 1.364 324 G CA -0.120 44.949 45.100 -0.051 0.000 0.978 324 G HN 0.381 nan 8.290 nan 0.000 0.615 325 D N -0.076 120.299 120.400 -0.042 0.000 2.357 325 D HA 0.387 5.027 4.640 0.000 0.000 0.242 325 D C 1.366 177.643 176.300 -0.037 0.000 1.153 325 D CA 0.260 54.237 54.000 -0.038 0.000 0.918 325 D CB 1.727 42.507 40.800 -0.033 0.000 1.181 325 D HN 0.835 nan 8.370 nan 0.000 0.435 326 V N 0.278 120.172 119.914 -0.032 0.000 2.763 326 V HA 0.051 4.171 4.120 0.000 0.000 0.306 326 V C 0.514 176.593 176.094 -0.026 0.000 1.059 326 V CA -0.629 61.658 62.300 -0.023 0.000 1.138 326 V CB 0.475 32.291 31.823 -0.012 0.000 0.940 326 V HN 0.409 nan 8.190 nan 0.000 0.489 327 N N 4.731 123.418 118.700 -0.022 0.000 2.426 327 N HA 0.379 5.120 4.740 0.000 0.000 0.257 327 N C -1.794 173.684 175.510 -0.053 0.000 1.002 327 N CA -2.376 50.652 53.050 -0.036 0.000 0.942 327 N CB 1.733 40.202 38.487 -0.030 0.000 1.112 327 N HN 0.382 nan 8.380 nan 0.000 0.499 328 P HA -0.092 nan 4.420 nan 0.000 0.219 328 P C 0.558 177.776 177.300 -0.136 0.000 1.146 328 P CA 1.117 64.169 63.100 -0.080 0.000 0.808 328 P CB 0.497 32.157 31.700 -0.066 0.000 0.779 329 E N -1.182 118.925 120.200 -0.155 0.000 2.299 329 E HA -0.029 4.321 4.350 0.000 0.000 0.193 329 E C 1.584 177.937 176.600 -0.412 0.000 0.998 329 E CA 1.327 57.581 56.400 -0.244 0.000 0.851 329 E CB -0.373 29.217 29.700 -0.184 0.000 0.795 329 E HN 0.425 nan 8.360 nan 0.000 0.492 330 T N -0.806 113.578 114.554 -0.284 0.000 2.995 330 T HA -0.035 4.315 4.350 0.000 0.000 0.170 330 T C 1.223 175.942 174.700 0.032 0.000 0.844 330 T CA 0.253 62.204 62.100 -0.248 0.000 1.137 330 T CB -0.589 68.351 68.868 0.120 0.000 2.193 330 T HN -0.062 nan 8.240 nan 0.000 0.384 331 D N 1.910 122.428 120.400 0.198 0.000 2.378 331 D HA 0.169 4.809 4.640 0.000 0.000 0.227 331 D C 1.738 178.136 176.300 0.163 0.000 1.012 331 D CA 0.715 54.873 54.000 0.264 0.000 0.905 331 D CB -0.420 40.484 40.800 0.174 0.000 0.895 331 D HN 0.589 nan 8.370 nan 0.000 0.532 332 A N 0.037 122.892 122.820 0.058 0.000 2.206 332 A HA -0.024 4.296 4.320 0.000 0.000 0.211 332 A C 0.711 178.323 177.584 0.047 0.000 1.158 332 A CA 0.001 52.057 52.037 0.032 0.000 0.761 332 A CB -0.219 18.770 19.000 -0.019 0.000 0.801 332 A HN 0.158 nan 8.150 nan 0.000 0.473 333 N N -0.046 118.691 118.700 0.061 0.000 2.321 333 N HA 0.418 5.158 4.740 0.000 0.000 0.299 333 N C 0.012 175.728 175.510 0.343 0.000 1.048 333 N CA -0.539 52.569 53.050 0.096 0.000 0.836 333 N CB 1.839 40.196 38.487 -0.217 0.000 1.269 333 N HN -0.031 nan 8.380 nan 0.000 0.486 334 I N 0.299 121.031 120.570 0.270 0.000 3.132 334 I HA 0.238 4.408 4.170 0.000 0.000 0.255 334 I C 0.937 177.214 176.117 0.265 0.000 1.118 334 I CA 0.999 62.434 61.300 0.225 0.000 1.463 334 I CB -0.345 37.635 38.000 -0.033 0.000 1.356 334 I HN 0.615 nan 8.210 nan 0.000 0.463 335 M N -0.531 119.119 119.600 0.084 0.000 3.012 335 M HA 0.467 4.947 4.480 0.000 0.000 0.272 335 M C -1.321 174.666 176.300 -0.521 0.000 1.187 335 M CA -0.737 54.514 55.300 -0.082 0.000 0.813 335 M CB 3.014 35.441 32.600 -0.287 0.000 1.626 335 M HN -0.044 nan 8.290 nan 0.000 0.507 336 Q N 1.074 120.444 119.800 -0.718 0.000 2.337 336 Q HA 0.636 4.976 4.340 0.000 0.000 0.270 336 Q C -2.223 173.398 176.000 -0.631 0.000 1.043 336 Q CA -0.586 54.712 55.803 -0.840 0.000 0.794 336 Q CB 2.141 30.186 28.738 -1.156 0.000 1.281 336 Q HN 0.668 nan 8.270 nan 0.000 0.446 337 F N 2.044 121.853 119.950 -0.235 0.000 2.404 337 F HA 0.493 5.020 4.527 0.000 0.000 0.339 337 F C 0.262 175.923 175.800 -0.231 0.000 1.105 337 F CA -0.547 57.309 58.000 -0.239 0.000 1.087 337 F CB 1.203 40.042 39.000 -0.268 0.000 1.143 337 F HN 0.318 nan 8.300 nan 0.000 0.491 338 R N 2.099 122.579 120.500 -0.034 0.000 2.320 338 R HA 0.424 4.764 4.340 0.000 0.000 0.319 338 R C -1.037 175.207 176.300 -0.093 0.000 0.969 338 R CA -0.588 55.473 56.100 -0.065 0.000 0.857 338 R CB 1.522 31.783 30.300 -0.066 0.000 1.160 338 R HN 0.451 nan 8.270 nan 0.000 0.491 339 V N 2.846 122.709 119.914 -0.084 0.000 1.984 339 V HA 0.011 4.131 4.120 0.000 0.000 0.272 339 V C 1.163 177.254 176.094 -0.005 0.000 1.706 339 V CA 0.497 62.755 62.300 -0.071 0.000 1.644 339 V CB -0.518 31.319 31.823 0.023 0.000 1.509 339 V HN 0.886 nan 8.190 nan 0.000 0.511 340 T N -2.377 112.172 114.554 -0.008 0.000 3.043 340 T HA 0.220 4.570 4.350 0.000 0.000 0.272 340 T C 0.456 175.175 174.700 0.031 0.000 0.990 340 T CA -0.364 61.743 62.100 0.011 0.000 0.897 340 T CB 0.214 69.078 68.868 -0.006 0.000 1.111 340 T HN 0.416 nan 8.240 nan 0.000 0.529 341 K N 2.938 123.369 120.400 0.051 0.000 2.276 341 K HA 0.424 4.744 4.320 0.000 0.000 0.283 341 K C -2.698 173.951 176.600 0.081 0.000 1.044 341 K CA -2.188 54.146 56.287 0.078 0.000 0.944 341 K CB 0.572 33.143 32.500 0.118 0.000 1.012 341 K HN 0.020 nan 8.250 nan 0.000 0.472 342 P HA -0.030 nan 4.420 nan 0.000 0.269 342 P C -0.673 176.671 177.300 0.073 0.000 1.209 342 P CA -0.045 63.090 63.100 0.059 0.000 0.776 342 P CB 0.407 32.135 31.700 0.047 0.000 0.876 343 L N 1.614 122.868 121.223 0.053 0.000 2.513 343 L HA 0.030 4.370 4.340 0.000 0.000 0.272 343 L C 1.680 178.579 176.870 0.047 0.000 1.187 343 L CA 0.049 54.913 54.840 0.040 0.000 0.895 343 L CB 0.100 42.161 42.059 0.004 0.000 1.147 343 L HN 0.468 nan 8.230 nan 0.000 0.483 344 A N 3.962 126.828 122.820 0.076 0.000 2.016 344 A HA 0.012 4.333 4.320 0.000 0.000 0.217 344 A C 0.703 178.312 177.584 0.042 0.000 1.162 344 A CA 0.901 52.987 52.037 0.081 0.000 0.662 344 A CB 0.006 19.095 19.000 0.149 0.000 0.812 344 A HN 0.793 nan 8.150 nan 0.000 0.450 345 Q N -1.519 118.285 119.800 0.006 0.000 2.804 345 Q HA 0.289 4.629 4.340 0.000 0.000 0.302 345 Q C -1.145 174.818 176.000 -0.062 0.000 0.885 345 Q CA -0.917 54.874 55.803 -0.020 0.000 0.759 345 Q CB 0.447 29.179 28.738 -0.010 0.000 1.465 345 Q HN 0.129 nan 8.270 nan 0.000 0.432 346 K N 1.002 121.367 120.400 -0.057 0.000 2.524 346 K HA -0.078 4.242 4.320 0.000 0.000 0.279 346 K C -0.389 176.138 176.600 -0.121 0.000 0.993 346 K CA 0.164 56.406 56.287 -0.074 0.000 1.030 346 K CB 0.324 32.791 32.500 -0.055 0.000 0.891 346 K HN 0.579 nan 8.250 nan 0.000 0.488 347 D N 4.125 124.441 120.400 -0.141 0.000 2.342 347 D HA -0.029 4.612 4.640 0.000 0.000 0.260 347 D C 0.064 176.283 176.300 -0.134 0.000 1.278 347 D CA 0.313 54.200 54.000 -0.188 0.000 0.910 347 D CB 0.621 41.318 40.800 -0.171 0.000 1.079 347 D HN 0.452 nan 8.370 nan 0.000 0.496 348 E N 1.585 121.707 120.200 -0.131 0.000 2.474 348 E HA 0.017 4.367 4.350 0.000 0.000 0.195 348 E C 0.722 177.270 176.600 -0.085 0.000 1.039 348 E CA -0.071 56.276 56.400 -0.089 0.000 0.881 348 E CB 0.160 29.819 29.700 -0.068 0.000 0.970 348 E HN 0.485 nan 8.360 nan 0.000 0.486 349 S N 0.937 116.570 115.700 -0.112 0.000 2.608 349 S HA 0.394 4.864 4.470 0.000 0.000 0.261 349 S C 0.475 175.029 174.600 -0.076 0.000 1.314 349 S CA -0.566 57.578 58.200 -0.094 0.000 0.992 349 S CB 1.592 64.720 63.200 -0.119 0.000 0.935 349 S HN -0.064 nan 8.310 nan 0.000 0.564 350 R N 0.376 120.839 120.500 -0.061 0.000 2.867 350 R HA 0.446 4.786 4.340 0.000 0.000 0.268 350 R C -0.939 175.331 176.300 -0.050 0.000 1.014 350 R CA -0.831 55.239 56.100 -0.052 0.000 0.946 350 R CB 1.658 31.934 30.300 -0.039 0.000 1.208 350 R HN 0.942 nan 8.270 nan 0.000 0.477 351 K N 0.629 120.999 120.400 -0.051 0.000 2.877 351 K HA 0.349 4.669 4.320 0.000 0.000 0.176 351 K C -2.248 174.315 176.600 -0.062 0.000 1.075 351 K CA -1.437 54.819 56.287 -0.052 0.000 0.939 351 K CB 0.659 33.128 32.500 -0.051 0.000 1.237 351 K HN 0.191 nan 8.250 nan 0.000 0.607 352 P HA -0.030 nan 4.420 nan 0.000 0.268 352 P C 0.114 177.339 177.300 -0.125 0.000 1.208 352 P CA -0.283 62.773 63.100 -0.073 0.000 0.777 352 P CB 1.328 33.011 31.700 -0.028 0.000 0.875 353 K N 1.230 121.487 120.400 -0.238 0.000 2.044 353 K HA -0.062 4.258 4.320 0.000 0.000 0.204 353 K C 0.009 176.411 176.600 -0.329 0.000 1.049 353 K CA 0.865 56.929 56.287 -0.372 0.000 0.945 353 K CB -0.109 31.995 32.500 -0.659 0.000 0.724 353 K HN 0.378 nan 8.250 nan 0.000 0.440 354 Y N 1.317 121.602 120.300 -0.025 0.000 2.425 354 Y HA 0.167 4.717 4.550 0.000 0.000 0.347 354 Y C 0.852 176.726 175.900 -0.043 0.000 0.976 354 Y CA -0.354 57.727 58.100 -0.031 0.000 1.190 354 Y CB 0.912 39.367 38.460 -0.008 0.000 1.136 354 Y HN -0.019 nan 8.280 nan 0.000 0.517 355 L N 1.840 123.103 121.223 0.067 0.000 2.515 355 L HA 0.600 4.940 4.340 0.000 0.000 0.202 355 L C 0.806 177.679 176.870 0.005 0.000 1.056 355 L CA 0.258 55.104 54.840 0.010 0.000 0.847 355 L CB 0.250 42.287 42.059 -0.037 0.000 1.131 355 L HN 0.626 nan 8.230 nan 0.000 0.484 356 A N -0.955 121.849 122.820 -0.026 0.000 2.599 356 A HA 0.637 4.957 4.320 0.000 0.000 0.290 356 A C -0.804 176.753 177.584 -0.044 0.000 1.101 356 A CA -0.452 51.574 52.037 -0.019 0.000 0.674 356 A CB 0.907 19.900 19.000 -0.012 0.000 1.277 356 A HN -0.076 nan 8.150 nan 0.000 0.419 357 S N -0.097 115.613 115.700 0.018 0.000 2.579 357 S HA 0.380 4.851 4.470 0.000 0.000 0.275 357 S C -0.558 174.055 174.600 0.020 0.000 1.345 357 S CA 0.242 58.481 58.200 0.065 0.000 1.031 357 S CB -0.125 63.143 63.200 0.113 0.000 0.892 357 S HN 0.386 nan 8.310 nan 0.000 0.529 358 Y N 2.382 122.692 120.300 0.017 0.000 2.526 358 Y HA 0.146 4.696 4.550 0.000 0.000 0.330 358 Y C -1.267 174.611 175.900 -0.036 0.000 1.156 358 Y CA -1.527 56.554 58.100 -0.031 0.000 1.419 358 Y CB 0.025 38.466 38.460 -0.032 0.000 1.250 358 Y HN 0.564 nan 8.280 nan 0.000 0.540 359 P HA -0.205 nan 4.420 nan 0.000 0.218 359 P C 1.342 178.617 177.300 -0.041 0.000 1.148 359 P CA 2.010 64.995 63.100 -0.191 0.000 0.822 359 P CB 0.085 31.183 31.700 -1.003 0.000 0.784 360 S N -1.527 114.171 115.700 -0.003 0.000 2.595 360 S HA -0.061 4.409 4.470 0.000 0.000 0.235 360 S C 1.722 176.363 174.600 0.067 0.000 0.974 360 S CA 0.586 58.799 58.200 0.021 0.000 0.942 360 S CB -1.509 61.685 63.200 -0.010 0.000 0.766 360 S HN -0.043 nan 8.310 nan 0.000 0.536 361 V N 1.206 121.189 119.914 0.115 0.000 2.626 361 V HA -0.081 4.039 4.120 0.000 0.000 0.252 361 V C 1.439 177.662 176.094 0.215 0.000 1.067 361 V CA 1.109 63.493 62.300 0.139 0.000 1.081 361 V CB -0.823 31.086 31.823 0.144 0.000 0.686 361 V HN 0.611 nan 8.190 nan 0.000 0.468 362 Q N 0.497 120.396 119.800 0.165 0.000 2.364 362 Q HA 0.144 4.485 4.340 0.000 0.000 0.267 362 Q C -0.003 176.069 176.000 0.120 0.000 0.999 362 Q CA 0.324 56.184 55.803 0.095 0.000 0.886 362 Q CB 0.254 29.054 28.738 0.102 0.000 1.243 362 Q HN 0.839 nan 8.270 nan 0.000 0.415 363 H N -1.329 117.772 119.070 0.051 0.000 2.716 363 H HA 0.284 4.841 4.556 0.000 0.000 0.230 363 H C -0.952 174.400 175.328 0.041 0.000 1.401 363 H CA -0.684 55.386 56.048 0.038 0.000 1.168 363 H CB 0.294 30.072 29.762 0.026 0.000 1.935 363 H HN 0.292 nan 8.280 nan 0.000 0.538 364 E N 1.830 122.023 120.200 -0.012 0.000 2.360 364 E HA 0.076 4.426 4.350 0.000 0.000 0.269 364 E C 0.253 176.880 176.600 0.045 0.000 1.022 364 E CA -0.470 55.928 56.400 -0.004 0.000 0.887 364 E CB 1.347 31.050 29.700 0.004 0.000 0.990 364 E HN 0.443 nan 8.360 nan 0.000 0.426 365 R N 3.027 123.554 120.500 0.046 0.000 2.522 365 R HA 0.012 4.352 4.340 0.000 0.000 0.284 365 R C -0.111 176.225 176.300 0.060 0.000 1.032 365 R CA -0.254 55.878 56.100 0.054 0.000 1.049 365 R CB 0.245 30.574 30.300 0.048 0.000 0.956 365 R HN 0.374 nan 8.270 nan 0.000 0.422 366 I N 5.430 126.037 120.570 0.062 0.000 2.329 366 I HA -0.051 4.119 4.170 0.000 0.000 0.295 366 I C 1.411 177.568 176.117 0.066 0.000 1.109 366 I CA 0.301 61.644 61.300 0.071 0.000 1.297 366 I CB 0.711 38.752 38.000 0.067 0.000 1.433 366 I HN 0.654 nan 8.210 nan 0.000 0.509 367 Q N 5.618 125.464 119.800 0.077 0.000 2.123 367 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 367 Q C 0.242 176.274 176.000 0.053 0.000 0.966 367 Q CA 1.558 57.399 55.803 0.064 0.000 0.845 367 Q CB 0.283 29.066 28.738 0.074 0.000 0.907 367 Q HN 0.705 nan 8.270 nan 0.000 0.439 368 N N -1.295 117.448 118.700 0.070 0.000 2.598 368 N HA 0.353 5.093 4.740 0.000 0.000 0.263 368 N C -1.961 173.588 175.510 0.063 0.000 1.254 368 N CA -0.558 52.519 53.050 0.045 0.000 0.863 368 N CB 1.219 39.719 38.487 0.021 0.000 1.586 368 N HN 0.093 nan 8.380 nan 0.000 0.491 369 I N 2.094 122.677 120.570 0.021 0.000 2.411 369 I HA 0.423 4.594 4.170 0.000 0.000 0.284 369 I C 0.062 176.138 176.117 -0.067 0.000 1.012 369 I CA -0.621 60.690 61.300 0.017 0.000 1.119 369 I CB 1.453 39.466 38.000 0.020 0.000 1.261 369 I HN 0.220 nan 8.210 nan 0.000 0.448 370 R N 3.267 123.673 120.500 -0.157 0.000 2.368 370 R HA 0.498 4.838 4.340 0.000 0.000 0.302 370 R C -0.069 176.079 176.300 -0.254 0.000 1.002 370 R CA -0.519 55.381 56.100 -0.332 0.000 0.929 370 R CB 1.913 31.735 30.300 -0.798 0.000 1.073 370 R HN 0.593 nan 8.270 nan 0.000 0.464 371 T N 2.131 116.568 114.554 -0.195 0.000 2.779 371 T HA 0.566 4.916 4.350 0.000 0.000 0.280 371 T C -0.472 174.148 174.700 -0.132 0.000 0.987 371 T CA -0.716 61.306 62.100 -0.131 0.000 0.966 371 T CB 0.588 69.417 68.868 -0.066 0.000 0.933 371 T HN 0.320 nan 8.240 nan 0.000 0.442 372 L N 4.158 125.324 121.223 -0.095 0.000 2.386 372 L HA 0.640 4.980 4.340 0.000 0.000 0.271 372 L C -0.178 176.733 176.870 0.068 0.000 0.993 372 L CA -1.032 53.794 54.840 -0.022 0.000 0.819 372 L CB 2.313 44.328 42.059 -0.073 0.000 1.294 372 L HN 0.770 nan 8.230 nan 0.000 0.414 373 K N 3.527 123.992 120.400 0.108 0.000 2.259 373 K HA 0.709 5.029 4.320 0.000 0.000 0.249 373 K C -1.361 175.310 176.600 0.119 0.000 0.942 373 K CA -0.771 55.581 56.287 0.109 0.000 0.816 373 K CB 2.043 34.637 32.500 0.156 0.000 1.155 373 K HN 0.487 nan 8.250 nan 0.000 0.428 374 L N 2.814 124.094 121.223 0.095 0.000 2.255 374 L HA 0.551 4.892 4.340 0.000 0.000 0.289 374 L C -0.097 176.790 176.870 0.029 0.000 1.046 374 L CA -0.373 54.479 54.840 0.019 0.000 0.816 374 L CB 1.001 43.043 42.059 -0.027 0.000 1.197 374 L HN 1.008 nan 8.230 nan 0.000 0.427 375 A N 2.770 125.585 122.820 -0.008 0.000 4.015 375 A HA 1.042 5.362 4.320 0.000 0.000 0.233 375 A C -0.137 177.425 177.584 -0.036 0.000 0.909 375 A CA -0.065 51.983 52.037 0.018 0.000 0.683 375 A CB 1.326 20.357 19.000 0.051 0.000 1.540 375 A HN 0.737 nan 8.150 nan 0.000 0.809 376 G N -2.680 106.101 108.800 -0.031 0.000 2.341 376 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 376 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 376 G C -0.722 174.151 174.900 -0.045 0.000 1.298 376 G CA 0.797 45.859 45.100 -0.064 0.000 0.868 376 G HN 1.686 nan 8.290 nan 0.000 0.540 377 T N -1.604 112.913 114.554 -0.061 0.000 2.665 377 T HA 0.662 5.012 4.350 0.000 0.000 0.303 377 T C -1.678 173.001 174.700 -0.036 0.000 1.334 377 T CA 0.004 62.079 62.100 -0.042 0.000 1.011 377 T CB 1.691 70.531 68.868 -0.046 0.000 1.573 377 T HN 0.941 nan 8.240 nan 0.000 0.492 378 Q N 1.442 121.233 119.800 -0.014 0.000 2.353 378 Q HA 0.515 4.855 4.340 0.000 0.000 0.268 378 Q C -1.133 174.881 176.000 0.024 0.000 1.045 378 Q CA -0.801 55.009 55.803 0.013 0.000 0.811 378 Q CB 1.493 30.244 28.738 0.022 0.000 1.305 378 Q HN 0.795 nan 8.270 nan 0.000 0.447 379 D N 1.251 121.694 120.400 0.071 0.000 2.478 379 D HA -0.044 4.596 4.640 0.000 0.000 0.269 379 D C 0.729 177.035 176.300 0.011 0.000 1.232 379 D CA -0.110 53.940 54.000 0.083 0.000 1.059 379 D CB 0.452 41.393 40.800 0.235 0.000 1.104 379 D HN 0.762 nan 8.370 nan 0.000 0.566 380 E N -1.201 118.927 120.200 -0.119 0.000 2.333 380 E HA -0.233 4.117 4.350 0.000 0.000 0.198 380 E C 0.694 177.111 176.600 -0.305 0.000 1.007 380 E CA 1.008 57.251 56.400 -0.262 0.000 0.845 380 E CB -0.576 28.885 29.700 -0.397 0.000 0.766 380 E HN 0.537 nan 8.360 nan 0.000 0.507 381 Y N -0.042 120.297 120.300 0.066 0.000 2.457 381 Y HA 0.356 4.906 4.550 0.000 0.000 0.263 381 Y C 1.747 177.676 175.900 0.048 0.000 1.164 381 Y CA 0.095 58.227 58.100 0.053 0.000 1.274 381 Y CB 0.941 39.434 38.460 0.054 0.000 1.097 381 Y HN 0.215 nan 8.280 nan 0.000 0.523 382 G N 0.588 109.480 108.800 0.154 0.000 2.176 382 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 382 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 382 G C 0.360 175.332 174.900 0.121 0.000 0.979 382 G CA -0.327 44.840 45.100 0.111 0.000 0.641 382 G HN 0.318 nan 8.290 nan 0.000 0.530 383 R N 1.153 121.758 120.500 0.176 0.000 2.531 383 R HA 0.474 4.814 4.340 0.000 0.000 0.273 383 R C -2.324 174.060 176.300 0.140 0.000 1.070 383 R CA -1.537 54.665 56.100 0.170 0.000 1.112 383 R CB 0.670 31.113 30.300 0.240 0.000 1.049 383 R HN 0.133 nan 8.270 nan 0.000 0.508 384 P HA 0.052 nan 4.420 nan 0.000 0.276 384 P C -0.784 176.507 177.300 -0.014 0.000 1.230 384 P CA -0.120 63.002 63.100 0.037 0.000 0.776 384 P CB 0.868 32.584 31.700 0.027 0.000 0.888 385 V N 5.028 124.854 119.914 -0.147 0.000 2.378 385 V HA 0.291 4.411 4.120 0.000 0.000 0.288 385 V C 0.476 176.410 176.094 -0.267 0.000 1.016 385 V CA -0.682 61.377 62.300 -0.403 0.000 0.840 385 V CB 1.287 32.779 31.823 -0.552 0.000 0.994 385 V HN 0.390 nan 8.190 nan 0.000 0.431 386 L N 6.101 127.173 121.223 -0.253 0.000 2.305 386 L HA 0.567 4.908 4.340 0.000 0.000 0.281 386 L C -0.538 176.222 176.870 -0.183 0.000 1.085 386 L CA -0.106 54.610 54.840 -0.205 0.000 0.813 386 L CB 1.033 42.938 42.059 -0.256 0.000 1.157 386 L HN 0.434 nan 8.230 nan 0.000 0.436 387 L N 4.794 125.925 121.223 -0.154 0.000 2.408 387 L HA 0.504 4.844 4.340 0.000 0.000 0.268 387 L C -0.720 176.083 176.870 -0.111 0.000 0.986 387 L CA -0.704 54.060 54.840 -0.126 0.000 0.820 387 L CB 2.333 44.332 42.059 -0.101 0.000 1.303 387 L HN 0.462 nan 8.230 nan 0.000 0.411 388 L N 3.587 124.734 121.223 -0.127 0.000 2.281 388 L HA 0.314 4.654 4.340 0.000 0.000 0.285 388 L C 0.459 177.347 176.870 0.031 0.000 1.074 388 L CA -0.349 54.439 54.840 -0.088 0.000 0.817 388 L CB 0.345 42.184 42.059 -0.366 0.000 1.168 388 L HN 0.672 nan 8.230 nan 0.000 0.434 389 N N 2.687 121.440 118.700 0.087 0.000 2.708 389 N HA -0.269 4.471 4.740 0.000 0.000 0.249 389 N C 0.212 175.737 175.510 0.025 0.000 1.097 389 N CA 1.078 54.171 53.050 0.072 0.000 0.710 389 N CB -1.254 37.289 38.487 0.094 0.000 1.032 389 N HN 0.861 nan 8.380 nan 0.000 0.551 390 N N -2.171 116.531 118.700 0.003 0.000 2.678 390 N HA -0.268 4.473 4.740 0.000 0.000 0.249 390 N C -0.983 174.506 175.510 -0.034 0.000 1.119 390 N CA 1.244 54.282 53.050 -0.021 0.000 0.718 390 N CB -0.107 38.371 38.487 -0.014 0.000 1.060 390 N HN 0.346 nan 8.380 nan 0.000 0.552 391 K N 0.854 121.231 120.400 -0.038 0.000 2.164 391 K HA 0.378 4.699 4.320 0.000 0.000 0.258 391 K C 0.469 177.011 176.600 -0.097 0.000 0.951 391 K CA -0.644 55.608 56.287 -0.058 0.000 0.844 391 K CB 1.176 33.656 32.500 -0.034 0.000 1.099 391 K HN 0.029 nan 8.250 nan 0.000 0.435 392 R N 0.932 121.333 120.500 -0.165 0.000 2.615 392 R HA 0.062 4.402 4.340 0.000 0.000 0.270 392 R C 1.507 177.708 176.300 -0.165 0.000 1.081 392 R CA -0.377 55.579 56.100 -0.241 0.000 1.154 392 R CB 0.339 30.287 30.300 -0.586 0.000 1.063 392 R HN 0.837 nan 8.270 nan 0.000 0.519 393 W N 3.722 124.889 121.300 -0.222 0.000 2.305 393 W HA -0.316 4.345 4.660 0.000 0.000 0.308 393 W C 1.283 177.778 176.519 -0.040 0.000 1.226 393 W CA 2.484 59.760 57.345 -0.114 0.000 1.253 393 W CB -0.025 29.402 29.460 -0.054 0.000 1.146 393 W HN 0.825 nan 8.180 nan 0.000 0.507 394 H N -0.527 118.515 119.070 -0.046 0.000 2.547 394 H HA 0.149 4.705 4.556 0.000 0.000 0.272 394 H C 0.228 175.486 175.328 -0.115 0.000 0.989 394 H CA 0.620 56.590 56.048 -0.129 0.000 1.214 394 H CB -1.119 28.690 29.762 0.078 0.000 1.389 394 H HN -0.182 nan 8.280 nan 0.000 0.577 395 D N 2.548 122.891 120.400 -0.095 0.000 2.400 395 D HA 0.074 4.715 4.640 0.000 0.000 0.238 395 D C -2.003 174.264 176.300 -0.054 0.000 1.157 395 D CA -1.403 52.583 54.000 -0.024 0.000 0.889 395 D CB 0.321 41.084 40.800 -0.061 0.000 1.199 395 D HN 0.252 nan 8.370 nan 0.000 0.436 396 P HA -0.050 nan 4.420 nan 0.000 0.265 396 P C -0.170 177.106 177.300 -0.040 0.000 1.187 396 P CA -0.255 62.830 63.100 -0.025 0.000 0.766 396 P CB 0.469 32.166 31.700 -0.006 0.000 0.820 397 V N 3.566 123.455 119.914 -0.042 0.000 2.694 397 V HA -0.005 4.115 4.120 0.000 0.000 0.306 397 V C 1.169 177.256 176.094 -0.011 0.000 1.054 397 V CA 1.711 63.995 62.300 -0.026 0.000 1.161 397 V CB 0.436 32.251 31.823 -0.014 0.000 0.916 397 V HN 0.894 nan 8.190 nan 0.000 0.490 398 T N 2.287 116.843 114.554 0.004 0.000 2.964 398 T HA 0.311 4.661 4.350 0.000 0.000 0.249 398 T C 0.365 175.031 174.700 -0.056 0.000 1.000 398 T CA -0.182 61.905 62.100 -0.022 0.000 0.992 398 T CB 0.093 68.949 68.868 -0.020 0.000 1.087 398 T HN 0.587 nan 8.240 nan 0.000 0.489 399 E N 3.465 123.654 120.200 -0.018 0.000 2.001 399 E HA 0.377 4.727 4.350 0.000 0.000 0.279 399 E C -0.199 176.362 176.600 -0.064 0.000 1.045 399 E CA -0.080 56.252 56.400 -0.113 0.000 0.833 399 E CB 0.769 30.392 29.700 -0.128 0.000 1.077 399 E HN 0.507 nan 8.360 nan 0.000 0.397 400 T N 0.599 115.083 114.554 -0.116 0.000 3.514 400 T HA 0.345 4.695 4.350 0.000 0.000 0.259 400 T C -2.384 172.228 174.700 -0.147 0.000 1.466 400 T CA -2.095 59.951 62.100 -0.090 0.000 1.562 400 T CB 0.127 68.964 68.868 -0.052 0.000 0.924 400 T HN 0.085 nan 8.240 nan 0.000 0.678 401 P HA 0.196 nan 4.420 nan 0.000 0.268 401 P C -0.346 176.857 177.300 -0.162 0.000 1.208 401 P CA -0.243 62.641 63.100 -0.360 0.000 0.777 401 P CB 0.921 31.959 31.700 -1.103 0.000 0.875 402 K N 0.907 121.269 120.400 -0.063 0.000 2.172 402 K HA 0.270 4.590 4.320 0.000 0.000 0.276 402 K C -0.038 176.604 176.600 0.071 0.000 1.013 402 K CA -0.986 55.308 56.287 0.012 0.000 0.913 402 K CB 1.266 33.779 32.500 0.023 0.000 1.055 402 K HN 0.207 nan 8.250 nan 0.000 0.461 403 V N 2.851 122.815 119.914 0.083 0.000 2.752 403 V HA -0.011 4.109 4.120 0.000 0.000 0.306 403 V C 1.238 177.383 176.094 0.086 0.000 1.099 403 V CA 2.273 64.636 62.300 0.106 0.000 1.240 403 V CB -0.016 31.862 31.823 0.092 0.000 0.887 403 V HN 1.114 nan 8.190 nan 0.000 0.499 404 G N 3.688 112.538 108.800 0.084 0.000 2.205 404 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 404 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 404 G C 0.354 175.296 174.900 0.070 0.000 0.980 404 G CA 0.862 45.992 45.100 0.050 0.000 0.632 404 G HN 1.682 nan 8.290 nan 0.000 0.533 405 T N -1.737 112.891 114.554 0.124 0.000 2.944 405 T HA 0.687 5.037 4.350 0.000 0.000 0.284 405 T C -0.096 174.725 174.700 0.202 0.000 1.010 405 T CA 0.309 62.488 62.100 0.132 0.000 1.025 405 T CB 2.272 71.210 68.868 0.117 0.000 1.079 405 T HN 0.343 nan 8.240 nan 0.000 0.516 406 T N 2.256 116.906 114.554 0.160 0.000 2.771 406 T HA 0.478 4.828 4.350 0.000 0.000 0.281 406 T C -0.464 174.364 174.700 0.213 0.000 0.982 406 T CA -0.715 61.483 62.100 0.164 0.000 0.978 406 T CB 0.980 69.901 68.868 0.090 0.000 0.930 406 T HN 0.682 nan 8.240 nan 0.000 0.447 407 E N 2.062 122.447 120.200 0.310 0.000 2.263 407 E HA 0.529 4.879 4.350 0.000 0.000 0.264 407 E C -0.617 176.149 176.600 0.277 0.000 0.923 407 E CA -0.920 55.680 56.400 0.334 0.000 0.802 407 E CB 2.278 32.307 29.700 0.548 0.000 1.228 407 E HN 0.470 nan 8.360 nan 0.000 0.417 408 I N 1.692 122.412 120.570 0.250 0.000 2.336 408 I HA 0.221 4.391 4.170 0.000 0.000 0.292 408 I C -0.904 175.424 176.117 0.352 0.000 0.991 408 I CA -0.597 60.832 61.300 0.214 0.000 1.227 408 I CB 0.616 38.689 38.000 0.122 0.000 1.366 408 I HN 0.304 nan 8.210 nan 0.000 0.466 409 W N 4.490 125.747 121.300 -0.072 0.000 2.391 409 W HA 0.377 5.037 4.660 0.000 0.000 0.311 409 W C 0.005 176.468 176.519 -0.095 0.000 1.087 409 W CA -0.893 56.381 57.345 -0.118 0.000 1.209 409 W CB 1.449 30.784 29.460 -0.209 0.000 1.273 409 W HN 0.244 nan 8.180 nan 0.000 0.482 410 S N 4.228 119.978 115.700 0.083 0.000 2.461 410 S HA 0.507 4.977 4.470 0.000 0.000 0.322 410 S C -0.332 174.287 174.600 0.031 0.000 1.063 410 S CA -0.495 57.735 58.200 0.050 0.000 1.120 410 S CB -0.074 63.141 63.200 0.024 0.000 0.968 410 S HN 0.229 nan 8.310 nan 0.000 0.467 411 I N 4.480 125.090 120.570 0.068 0.000 2.312 411 I HA 0.367 4.537 4.170 0.000 0.000 0.290 411 I C -0.372 175.781 176.117 0.059 0.000 1.008 411 I CA -0.277 61.078 61.300 0.091 0.000 1.226 411 I CB 0.862 38.959 38.000 0.161 0.000 1.371 411 I HN 0.455 nan 8.210 nan 0.000 0.468 412 I N 6.257 126.821 120.570 -0.010 0.000 2.304 412 I HA 0.213 4.384 4.170 0.000 0.000 0.291 412 I C 0.048 176.179 176.117 0.024 0.000 1.018 412 I CA -0.296 60.922 61.300 -0.136 0.000 1.260 412 I CB 0.832 38.551 38.000 -0.468 0.000 1.390 412 I HN 0.509 nan 8.210 nan 0.000 0.475 413 N N 9.323 128.146 118.700 0.205 0.000 2.707 413 N HA 0.316 5.056 4.740 0.000 0.000 0.235 413 N C -2.111 173.618 175.510 0.365 0.000 1.028 413 N CA -2.283 50.933 53.050 0.276 0.000 0.906 413 N CB 1.280 39.939 38.487 0.288 0.000 1.131 413 N HN 0.260 nan 8.380 nan 0.000 0.509 414 P HA 0.092 nan 4.420 nan 0.000 0.261 414 P C 0.188 177.606 177.300 0.197 0.000 1.352 414 P CA 0.063 63.361 63.100 0.330 0.000 0.891 414 P CB -0.064 31.900 31.700 0.440 0.000 1.383 415 T N -2.600 112.073 114.554 0.197 0.000 2.810 415 T HA 0.303 4.654 4.350 0.000 0.000 0.277 415 T C 1.345 176.119 174.700 0.124 0.000 0.973 415 T CA -0.567 61.637 62.100 0.173 0.000 0.949 415 T CB 1.100 70.127 68.868 0.264 0.000 1.075 415 T HN -0.112 nan 8.240 nan 0.000 0.537 416 R N -0.331 120.227 120.500 0.096 0.000 2.240 416 R HA 0.246 4.586 4.340 0.000 0.000 0.203 416 R C 1.185 177.510 176.300 0.041 0.000 1.011 416 R CA 0.407 56.540 56.100 0.055 0.000 1.007 416 R CB -0.088 30.236 30.300 0.039 0.000 0.911 416 R HN 0.782 nan 8.270 nan 0.000 0.468 417 G N -0.443 108.378 108.800 0.034 0.000 2.714 417 G HA2 0.309 4.269 3.960 0.000 0.000 0.292 417 G HA3 0.309 4.269 3.960 0.000 0.000 0.292 417 G C -0.854 174.006 174.900 -0.067 0.000 1.308 417 G CA -0.423 44.659 45.100 -0.030 0.000 0.964 417 G HN -0.151 nan 8.290 nan 0.000 0.484 418 T N 1.123 115.649 114.554 -0.047 0.000 2.907 418 T HA 0.388 4.738 4.350 0.000 0.000 0.298 418 T C -0.638 173.955 174.700 -0.179 0.000 1.017 418 T CA 0.187 62.292 62.100 0.008 0.000 1.118 418 T CB 0.314 69.268 68.868 0.143 0.000 0.948 418 T HN 0.362 nan 8.240 nan 0.000 0.531 419 H N 3.518 122.689 119.070 0.168 0.000 2.589 419 H HA 0.285 4.841 4.556 0.000 0.000 0.335 419 H C -2.511 172.928 175.328 0.185 0.000 1.019 419 H CA -2.135 54.034 56.048 0.202 0.000 1.213 419 H CB 1.964 31.865 29.762 0.231 0.000 1.472 419 H HN 0.356 nan 8.280 nan 0.000 0.508 420 P HA 0.127 nan 4.420 nan 0.000 0.284 420 P C -0.134 177.375 177.300 0.349 0.000 1.343 420 P CA -0.322 62.942 63.100 0.274 0.000 0.826 420 P CB 0.535 32.372 31.700 0.228 0.000 0.956 421 I N 4.355 125.140 120.570 0.358 0.000 2.365 421 I HA 0.253 4.423 4.170 0.000 0.000 0.291 421 I C 0.588 176.999 176.117 0.489 0.000 1.004 421 I CA -0.278 61.266 61.300 0.406 0.000 1.311 421 I CB 0.190 38.434 38.000 0.406 0.000 1.401 421 I HN 0.477 nan 8.210 nan 0.000 0.491 422 H N 6.260 125.524 119.070 0.324 0.000 2.589 422 H HA 0.643 5.199 4.556 0.000 0.000 0.351 422 H C -1.616 173.942 175.328 0.383 0.000 1.074 422 H CA -0.631 55.621 56.048 0.341 0.000 1.203 422 H CB 1.393 31.316 29.762 0.267 0.000 1.558 422 H HN 0.302 nan 8.280 nan 0.000 0.522 423 L N 5.294 126.498 121.223 -0.031 0.000 2.313 423 L HA 0.315 4.655 4.340 0.000 0.000 0.283 423 L C 0.483 177.216 176.870 -0.229 0.000 1.013 423 L CA -0.367 54.458 54.840 -0.026 0.000 0.816 423 L CB 1.165 43.208 42.059 -0.026 0.000 1.236 423 L HN 0.756 nan 8.230 nan 0.000 0.419 424 H N 2.478 121.430 119.070 -0.197 0.000 2.730 424 H HA 0.162 4.718 4.556 0.000 0.000 0.376 424 H C 0.846 176.114 175.328 -0.099 0.000 1.299 424 H CA -0.203 55.821 56.048 -0.040 0.000 1.447 424 H CB 1.090 30.985 29.762 0.221 0.000 1.493 424 H HN 0.623 nan 8.280 nan 0.000 0.619 425 L N 0.180 121.405 121.223 0.003 0.000 3.159 425 L HA -0.307 4.033 4.340 0.000 0.000 0.370 425 L C -0.128 176.651 176.870 -0.153 0.000 1.458 425 L CA 2.279 57.013 54.840 -0.177 0.000 3.093 425 L CB -1.447 40.250 42.059 -0.603 0.000 1.152 425 L HN 0.450 nan 8.230 nan 0.000 0.779 426 V N -0.742 119.071 119.914 -0.167 0.000 2.716 426 V HA 0.842 4.963 4.120 0.000 0.000 0.304 426 V C 0.545 176.544 176.094 -0.159 0.000 1.053 426 V CA -0.018 62.150 62.300 -0.222 0.000 0.984 426 V CB 1.516 33.111 31.823 -0.381 0.000 1.021 426 V HN 0.812 nan 8.190 nan 0.000 0.467 427 S N 2.985 118.554 115.700 -0.219 0.000 2.651 427 S HA 0.905 5.375 4.470 0.000 0.000 0.291 427 S C -0.632 173.953 174.600 -0.024 0.000 1.141 427 S CA -0.587 57.487 58.200 -0.210 0.000 1.027 427 S CB 1.390 64.472 63.200 -0.197 0.000 1.043 427 S HN 1.388 nan 8.310 nan 0.000 0.530 428 F N -1.596 118.452 119.950 0.163 0.000 2.650 428 F HA 0.794 5.321 4.527 0.000 0.000 0.320 428 F C -0.440 175.470 175.800 0.184 0.000 1.091 428 F CA -1.591 56.502 58.000 0.155 0.000 0.962 428 F CB 1.051 39.999 39.000 -0.087 0.000 1.363 428 F HN 0.499 nan 8.300 nan 0.000 0.482 429 R N 0.711 121.417 120.500 0.343 0.000 2.486 429 R HA 0.718 5.058 4.340 0.000 0.000 0.286 429 R C -1.359 175.056 176.300 0.192 0.000 0.999 429 R CA -1.089 55.054 56.100 0.072 0.000 0.993 429 R CB 2.057 32.294 30.300 -0.103 0.000 1.084 429 R HN 0.581 nan 8.270 nan 0.000 0.487 430 V N 4.923 124.908 119.914 0.118 0.000 2.432 430 V HA 0.118 4.238 4.120 0.000 0.000 0.275 430 V C 1.136 177.261 176.094 0.052 0.000 1.043 430 V CA -0.154 62.219 62.300 0.121 0.000 0.925 430 V CB 1.232 33.130 31.823 0.124 0.000 0.985 430 V HN 0.727 nan 8.190 nan 0.000 0.466 431 L N 2.968 124.219 121.223 0.046 0.000 2.121 431 L HA 0.276 4.616 4.340 0.000 0.000 0.200 431 L C 0.370 177.256 176.870 0.026 0.000 1.077 431 L CA 0.780 55.636 54.840 0.027 0.000 0.766 431 L CB 0.075 42.150 42.059 0.026 0.000 0.931 431 L HN 0.921 nan 8.230 nan 0.000 0.452 432 D N -2.278 118.142 120.400 0.033 0.000 2.808 432 D HA 0.322 4.962 4.640 0.000 0.000 0.294 432 D C -0.795 175.531 176.300 0.044 0.000 1.278 432 D CA -0.777 53.241 54.000 0.030 0.000 0.756 432 D CB 1.068 41.870 40.800 0.003 0.000 1.271 432 D HN -0.140 nan 8.370 nan 0.000 0.425 433 R N -0.686 119.844 120.500 0.051 0.000 2.795 433 R HA 0.838 5.178 4.340 0.000 0.000 0.275 433 R C -0.805 175.524 176.300 0.048 0.000 0.981 433 R CA -1.059 55.089 56.100 0.079 0.000 0.917 433 R CB 2.710 33.090 30.300 0.133 0.000 1.202 433 R HN 0.509 nan 8.270 nan 0.000 0.469 434 R N 2.132 122.676 120.500 0.073 0.000 2.522 434 R HA 0.342 4.683 4.340 0.000 0.000 0.283 434 R C -2.794 173.631 176.300 0.209 0.000 1.074 434 R CA -1.742 54.374 56.100 0.026 0.000 0.925 434 R CB 2.198 32.334 30.300 -0.273 0.000 1.205 434 R HN 0.360 nan 8.270 nan 0.000 0.436 435 P HA 0.200 nan 4.420 nan 0.000 0.274 435 P C -1.224 176.313 177.300 0.395 0.000 1.231 435 P CA 0.015 63.242 63.100 0.212 0.000 0.790 435 P CB 0.490 32.248 31.700 0.097 0.000 0.951 436 F N -1.134 118.917 119.950 0.169 0.000 2.662 436 F HA 0.528 5.055 4.527 0.000 0.000 0.312 436 F C -0.948 174.889 175.800 0.061 0.000 1.113 436 F CA -1.463 56.607 58.000 0.117 0.000 0.951 436 F CB 0.890 39.897 39.000 0.011 0.000 1.344 436 F HN 0.053 nan 8.300 nan 0.000 0.462 437 D N 2.400 122.910 120.400 0.182 0.000 2.352 437 D HA 0.247 4.887 4.640 0.000 0.000 0.245 437 D C 1.052 177.451 176.300 0.165 0.000 1.224 437 D CA 0.117 54.170 54.000 0.088 0.000 0.879 437 D CB 0.651 41.529 40.800 0.131 0.000 1.057 437 D HN 0.648 nan 8.370 nan 0.000 0.491 438 I N 3.017 123.550 120.570 -0.062 0.000 2.252 438 I HA -0.213 3.958 4.170 0.000 0.000 0.245 438 I C 2.318 178.547 176.117 0.187 0.000 1.102 438 I CA 0.791 62.124 61.300 0.056 0.000 1.385 438 I CB -0.161 37.783 38.000 -0.094 0.000 1.064 438 I HN 0.426 nan 8.210 nan 0.000 0.414 439 A N 1.138 124.019 122.820 0.102 0.000 1.902 439 A HA -0.256 4.064 4.320 0.000 0.000 0.217 439 A C 2.356 180.004 177.584 0.107 0.000 1.181 439 A CA 2.003 54.094 52.037 0.090 0.000 0.623 439 A CB -0.580 18.451 19.000 0.052 0.000 0.818 439 A HN 0.331 nan 8.150 nan 0.000 0.443 440 R N -1.464 119.111 120.500 0.124 0.000 2.083 440 R HA -0.199 4.141 4.340 0.000 0.000 0.237 440 R C 1.965 178.349 176.300 0.139 0.000 1.137 440 R CA 2.185 58.354 56.100 0.115 0.000 0.951 440 R CB -0.979 29.390 30.300 0.114 0.000 0.851 440 R HN 0.563 nan 8.270 nan 0.000 0.434 441 Y N 1.080 121.454 120.300 0.124 0.000 2.145 441 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 441 Y C 2.085 178.031 175.900 0.075 0.000 1.145 441 Y CA 2.274 60.439 58.100 0.108 0.000 1.148 441 Y CB -0.218 38.384 38.460 0.237 0.000 0.981 441 Y HN 0.250 nan 8.280 nan 0.000 0.507 442 Q N -0.666 119.214 119.800 0.134 0.000 2.124 442 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 442 Q C 2.109 178.084 176.000 -0.042 0.000 0.977 442 Q CA 1.760 57.583 55.803 0.032 0.000 0.850 442 Q CB -0.126 28.672 28.738 0.102 0.000 0.901 442 Q HN 0.420 nan 8.270 nan 0.000 0.429 443 E N 0.045 120.235 120.200 -0.018 0.000 2.076 443 E HA -0.098 4.252 4.350 0.000 0.000 0.190 443 E C 1.568 178.130 176.600 -0.063 0.000 0.979 443 E CA 1.572 57.956 56.400 -0.028 0.000 0.807 443 E CB 0.148 29.847 29.700 -0.002 0.000 0.761 443 E HN 0.273 nan 8.360 nan 0.000 0.454 444 S N -2.331 113.316 115.700 -0.087 0.000 2.559 444 S HA 0.340 4.810 4.470 0.000 0.000 0.226 444 S C 1.608 176.105 174.600 -0.173 0.000 1.030 444 S CA 0.283 58.424 58.200 -0.098 0.000 0.956 444 S CB 0.539 63.706 63.200 -0.054 0.000 0.900 444 S HN 0.492 nan 8.310 nan 0.000 0.510 445 G N 1.271 109.876 108.800 -0.326 0.000 2.168 445 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 445 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 445 G C -0.250 174.465 174.900 -0.309 0.000 0.977 445 G CA 0.469 45.242 45.100 -0.546 0.000 0.659 445 G HN 0.632 nan 8.290 nan 0.000 0.533 446 E N -0.511 119.615 120.200 -0.123 0.000 2.259 446 E HA 0.503 4.854 4.350 0.000 0.000 0.281 446 E C -0.178 176.482 176.600 0.100 0.000 1.027 446 E CA -0.837 55.557 56.400 -0.009 0.000 0.838 446 E CB 1.406 31.099 29.700 -0.013 0.000 1.066 446 E HN 0.136 nan 8.360 nan 0.000 0.401 447 L N 3.319 124.556 121.223 0.024 0.000 2.268 447 L HA 0.200 4.540 4.340 0.000 0.000 0.289 447 L C -0.613 176.095 176.870 -0.269 0.000 1.064 447 L CA 0.243 54.989 54.840 -0.156 0.000 0.824 447 L CB 0.890 42.745 42.059 -0.340 0.000 1.202 447 L HN 0.303 nan 8.230 nan 0.000 0.433 448 S N 4.519 120.133 115.700 -0.142 0.000 2.498 448 S HA 0.478 4.948 4.470 0.000 0.000 0.324 448 S C -0.793 173.790 174.600 -0.028 0.000 1.071 448 S CA -0.472 57.674 58.200 -0.091 0.000 1.113 448 S CB 0.139 63.358 63.200 0.032 0.000 0.976 448 S HN 0.375 nan 8.310 nan 0.000 0.462 449 Y N 2.692 123.072 120.300 0.133 0.000 2.359 449 Y HA 0.191 4.742 4.550 0.000 0.000 0.330 449 Y C 1.955 177.918 175.900 0.106 0.000 1.143 449 Y CA -0.304 57.880 58.100 0.139 0.000 1.318 449 Y CB 0.798 39.318 38.460 0.100 0.000 1.234 449 Y HN 0.710 nan 8.280 nan 0.000 0.522 450 T N -0.731 113.994 114.554 0.285 0.000 3.223 450 T HA 0.605 4.956 4.350 0.000 0.000 0.259 450 T C 0.398 175.170 174.700 0.121 0.000 1.015 450 T CA 0.098 62.293 62.100 0.158 0.000 0.908 450 T CB -0.606 68.324 68.868 0.104 0.000 1.054 450 T HN 0.912 nan 8.240 nan 0.000 0.567 451 G N 1.652 110.530 108.800 0.130 0.000 2.340 451 G HA2 0.478 4.439 3.960 0.000 0.000 0.298 451 G HA3 0.478 4.439 3.960 0.000 0.000 0.298 451 G C -3.386 171.533 174.900 0.032 0.000 1.498 451 G CA -1.058 44.084 45.100 0.070 0.000 0.847 451 G HN 0.037 nan 8.290 nan 0.000 0.594 452 P HA 0.483 nan 4.420 nan 0.000 0.273 452 P C 0.295 177.553 177.300 -0.069 0.000 1.250 452 P CA 0.088 63.166 63.100 -0.037 0.000 0.793 452 P CB 0.831 32.523 31.700 -0.015 0.000 1.011 453 A N 0.890 123.646 122.820 -0.106 0.000 2.407 453 A HA 0.351 4.671 4.320 0.000 0.000 0.248 453 A C -0.114 177.449 177.584 -0.034 0.000 1.082 453 A CA -0.238 51.741 52.037 -0.097 0.000 0.785 453 A CB -0.198 18.735 19.000 -0.113 0.000 1.020 453 A HN 0.336 nan 8.150 nan 0.000 0.489 454 V N 5.396 125.306 119.914 -0.007 0.000 2.357 454 V HA 0.344 4.464 4.120 0.000 0.000 0.284 454 V C -2.026 174.084 176.094 0.026 0.000 1.018 454 V CA -1.369 60.941 62.300 0.018 0.000 0.841 454 V CB 1.255 33.101 31.823 0.038 0.000 0.991 454 V HN 0.872 nan 8.190 nan 0.000 0.437 455 P HA 0.266 nan 4.420 nan 0.000 0.272 455 P C -2.650 174.674 177.300 0.040 0.000 1.240 455 P CA -1.523 61.592 63.100 0.024 0.000 0.791 455 P CB -0.189 31.520 31.700 0.015 0.000 0.978 456 P HA 0.218 nan 4.420 nan 0.000 0.275 456 P C -2.351 174.979 177.300 0.049 0.000 1.228 456 P CA -1.418 61.714 63.100 0.053 0.000 0.786 456 P CB -0.926 30.799 31.700 0.042 0.000 0.927 457 P HA 0.121 nan 4.420 nan 0.000 0.271 457 P C -1.966 175.359 177.300 0.042 0.000 1.233 457 P CA -1.435 61.702 63.100 0.060 0.000 0.789 457 P CB -0.822 30.929 31.700 0.084 0.000 0.951 458 P HA -0.152 nan 4.420 nan 0.000 0.217 458 P C 1.556 178.842 177.300 -0.024 0.000 1.148 458 P CA 1.687 64.796 63.100 0.014 0.000 0.834 458 P CB -0.253 31.460 31.700 0.022 0.000 0.783 459 S N -0.693 115.000 115.700 -0.011 0.000 2.419 459 S HA -0.128 4.342 4.470 0.000 0.000 0.233 459 S C 1.253 175.797 174.600 -0.094 0.000 1.016 459 S CA 1.076 59.231 58.200 -0.075 0.000 0.974 459 S CB -0.635 62.569 63.200 0.006 0.000 0.786 459 S HN 0.410 nan 8.310 nan 0.000 0.492 460 E N 0.122 120.306 120.200 -0.027 0.000 2.437 460 E HA 0.138 4.488 4.350 0.000 0.000 0.195 460 E C 0.644 177.210 176.600 -0.056 0.000 1.029 460 E CA -0.049 56.337 56.400 -0.023 0.000 0.948 460 E CB 0.316 30.043 29.700 0.045 0.000 1.082 460 E HN 0.309 nan 8.360 nan 0.000 0.456 461 K N 0.422 120.772 120.400 -0.084 0.000 2.387 461 K HA 0.110 4.430 4.320 0.000 0.000 0.198 461 K C 0.871 177.337 176.600 -0.224 0.000 1.022 461 K CA -0.134 56.088 56.287 -0.108 0.000 1.128 461 K CB 1.062 33.543 32.500 -0.031 0.000 0.853 461 K HN 0.064 nan 8.250 nan 0.000 0.523 462 G N 0.429 109.074 108.800 -0.258 0.000 3.075 462 G HA2 0.220 4.180 3.960 0.000 0.000 0.156 462 G HA3 0.220 4.180 3.960 0.000 0.000 0.156 462 G C -1.277 173.331 174.900 -0.486 0.000 1.403 462 G CA -0.649 44.222 45.100 -0.380 0.000 1.033 462 G HN 0.144 nan 8.290 nan 0.000 0.589 463 W N 0.721 121.946 121.300 -0.126 0.000 2.429 463 W HA 0.618 5.278 4.660 0.000 0.000 0.314 463 W C 0.092 176.464 176.519 -0.245 0.000 1.062 463 W CA -0.682 56.561 57.345 -0.169 0.000 1.211 463 W CB 1.760 31.128 29.460 -0.152 0.000 1.305 463 W HN -0.048 nan 8.180 nan 0.000 0.476 464 K N 1.745 122.047 120.400 -0.164 0.000 2.267 464 K HA 0.237 4.558 4.320 0.000 0.000 0.246 464 K C 0.012 176.072 176.600 -0.899 0.000 0.954 464 K CA -0.465 55.572 56.287 -0.418 0.000 0.824 464 K CB 2.004 34.302 32.500 -0.337 0.000 1.167 464 K HN 0.607 nan 8.250 nan 0.000 0.431 465 D N -1.915 118.187 120.400 -0.498 0.000 2.502 465 D HA 0.052 4.692 4.640 0.000 0.000 0.232 465 D C -0.455 176.033 176.300 0.314 0.000 1.137 465 D CA 0.086 53.911 54.000 -0.291 0.000 0.827 465 D CB 0.601 41.446 40.800 0.075 0.000 1.141 465 D HN 0.246 nan 8.370 nan 0.000 0.517 466 T N 0.696 115.417 114.554 0.277 0.000 2.879 466 T HA 0.577 4.928 4.350 0.000 0.000 0.290 466 T C -1.403 173.508 174.700 0.352 0.000 0.993 466 T CA -0.502 61.853 62.100 0.424 0.000 0.975 466 T CB 1.837 70.876 68.868 0.285 0.000 0.981 466 T HN 0.100 nan 8.240 nan 0.000 0.439 467 I N 2.506 123.329 120.570 0.421 0.000 2.569 467 I HA 0.312 4.482 4.170 0.000 0.000 0.290 467 I C -0.667 175.584 176.117 0.225 0.000 1.088 467 I CA -0.506 60.999 61.300 0.342 0.000 1.047 467 I CB 2.187 40.487 38.000 0.500 0.000 1.237 467 I HN 0.547 nan 8.210 nan 0.000 0.421 468 Q N 5.810 125.685 119.800 0.124 0.000 2.281 468 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 468 Q C -0.421 175.457 176.000 -0.204 0.000 1.053 468 Q CA -0.228 55.569 55.803 -0.011 0.000 0.905 468 Q CB 0.864 29.587 28.738 -0.025 0.000 1.195 468 Q HN 0.702 nan 8.270 nan 0.000 0.398 469 A N 4.479 127.262 122.820 -0.062 0.000 2.341 469 A HA 0.320 4.640 4.320 0.000 0.000 0.326 469 A C -1.006 176.576 177.584 -0.003 0.000 1.402 469 A CA -0.619 51.401 52.037 -0.029 0.000 0.957 469 A CB -0.026 19.066 19.000 0.153 0.000 1.151 469 A HN 0.774 nan 8.150 nan 0.000 0.533 470 H N 1.348 120.512 119.070 0.157 0.000 2.679 470 H HA 0.440 4.997 4.556 0.000 0.000 0.369 470 H C 1.028 176.431 175.328 0.123 0.000 1.178 470 H CA 0.317 56.435 56.048 0.116 0.000 1.419 470 H CB 0.920 30.734 29.762 0.086 0.000 1.458 470 H HN 0.806 nan 8.280 nan 0.000 0.605 471 A N 1.354 124.305 122.820 0.218 0.000 2.531 471 A HA 0.360 4.680 4.320 0.000 0.000 0.236 471 A C 1.523 179.136 177.584 0.048 0.000 1.062 471 A CA 0.260 52.373 52.037 0.126 0.000 0.760 471 A CB -0.912 18.131 19.000 0.072 0.000 0.995 471 A HN 1.184 nan 8.150 nan 0.000 0.501 472 G N 1.209 109.962 108.800 -0.079 0.000 2.225 472 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 472 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 472 G C -0.097 174.649 174.900 -0.256 0.000 1.024 472 G CA 0.896 45.726 45.100 -0.451 0.000 0.784 472 G HN 0.960 nan 8.290 nan 0.000 0.507 473 E N -1.549 118.769 120.200 0.196 0.000 2.369 473 E HA 0.585 4.935 4.350 0.000 0.000 0.270 473 E C -0.625 176.266 176.600 0.484 0.000 0.909 473 E CA -1.105 55.528 56.400 0.388 0.000 0.775 473 E CB 2.640 32.495 29.700 0.259 0.000 1.270 473 E HN 0.075 nan 8.360 nan 0.000 0.445 474 V N 2.528 122.678 119.914 0.394 0.000 2.370 474 V HA 0.250 4.371 4.120 0.000 0.000 0.279 474 V C -0.605 175.583 176.094 0.156 0.000 1.029 474 V CA -0.646 61.782 62.300 0.213 0.000 0.870 474 V CB 1.015 32.964 31.823 0.210 0.000 0.984 474 V HN 0.429 nan 8.190 nan 0.000 0.451 475 L N 6.946 128.242 121.223 0.122 0.000 2.307 475 L HA 0.656 4.996 4.340 0.000 0.000 0.284 475 L C -0.109 176.804 176.870 0.072 0.000 1.023 475 L CA -0.018 54.878 54.840 0.093 0.000 0.810 475 L CB 1.242 43.354 42.059 0.088 0.000 1.231 475 L HN 0.581 nan 8.230 nan 0.000 0.423 476 R N 6.306 126.839 120.500 0.056 0.000 2.494 476 R HA 0.725 5.065 4.340 0.000 0.000 0.305 476 R C -0.869 175.444 176.300 0.023 0.000 0.959 476 R CA -0.622 55.506 56.100 0.046 0.000 0.864 476 R CB 1.622 31.948 30.300 0.044 0.000 1.159 476 R HN 0.808 nan 8.270 nan 0.000 0.446 477 I N -1.413 119.146 120.570 -0.019 0.000 2.892 477 I HA 0.864 5.035 4.170 0.000 0.000 0.306 477 I C -0.790 175.293 176.117 -0.056 0.000 1.078 477 I CA -1.214 60.036 61.300 -0.084 0.000 1.032 477 I CB 2.464 40.209 38.000 -0.425 0.000 1.229 477 I HN 0.547 nan 8.210 nan 0.000 0.435 478 A N 3.411 126.226 122.820 -0.009 0.000 2.304 478 A HA 0.909 5.229 4.320 0.000 0.000 0.314 478 A C -0.478 177.105 177.584 -0.002 0.000 1.187 478 A CA -0.470 51.574 52.037 0.012 0.000 0.810 478 A CB 1.016 20.048 19.000 0.053 0.000 1.183 478 A HN 1.144 nan 8.150 nan 0.000 0.487 479 A N 2.046 124.782 122.820 -0.139 0.000 2.355 479 A HA 0.773 5.093 4.320 0.000 0.000 0.317 479 A C -0.079 177.274 177.584 -0.385 0.000 1.094 479 A CA -0.445 51.390 52.037 -0.337 0.000 0.764 479 A CB 0.990 19.508 19.000 -0.803 0.000 1.230 479 A HN 0.686 nan 8.150 nan 0.000 0.448 480 T N 2.560 116.918 114.554 -0.327 0.000 2.733 480 T HA 0.438 4.788 4.350 0.000 0.000 0.294 480 T C -0.771 173.710 174.700 -0.364 0.000 0.956 480 T CA 0.390 62.360 62.100 -0.215 0.000 0.987 480 T CB -0.398 68.406 68.868 -0.106 0.000 0.920 480 T HN 0.324 nan 8.240 nan 0.000 0.470 481 F N 3.221 123.143 119.950 -0.047 0.000 2.405 481 F HA 0.589 5.116 4.527 0.000 0.000 0.358 481 F C 1.197 176.956 175.800 -0.068 0.000 1.151 481 F CA 0.052 58.017 58.000 -0.059 0.000 1.161 481 F CB 0.588 39.581 39.000 -0.012 0.000 1.245 481 F HN 0.788 nan 8.300 nan 0.000 0.545 482 G N 3.645 112.430 108.800 -0.025 0.000 2.320 482 G HA2 0.272 4.233 3.960 0.000 0.000 0.296 482 G HA3 0.272 4.233 3.960 0.000 0.000 0.296 482 G C -2.771 171.997 174.900 -0.220 0.000 1.306 482 G CA -0.837 44.213 45.100 -0.083 0.000 0.836 482 G HN 0.141 nan 8.290 nan 0.000 0.517 483 P HA 0.201 nan 4.420 nan 0.000 0.255 483 P C -0.460 176.671 177.300 -0.281 0.000 1.248 483 P CA 0.241 63.136 63.100 -0.342 0.000 0.807 483 P CB -0.003 31.425 31.700 -0.453 0.000 1.150 484 Y N 0.555 120.883 120.300 0.047 0.000 2.376 484 Y HA 0.367 4.918 4.550 0.000 0.000 0.325 484 Y C 1.473 177.476 175.900 0.172 0.000 1.199 484 Y CA -0.908 57.260 58.100 0.113 0.000 1.206 484 Y CB 1.206 39.771 38.460 0.176 0.000 1.229 484 Y HN -0.137 nan 8.280 nan 0.000 0.480 485 S N 0.515 116.423 115.700 0.346 0.000 2.718 485 S HA 0.969 5.439 4.470 0.000 0.000 0.300 485 S C 0.055 174.836 174.600 0.302 0.000 1.117 485 S CA -0.115 58.259 58.200 0.290 0.000 1.002 485 S CB 1.859 65.160 63.200 0.169 0.000 1.092 485 S HN 1.287 nan 8.310 nan 0.000 0.542 486 G N 0.284 109.225 108.800 0.234 0.000 2.302 486 G HA2 0.312 4.273 3.960 0.000 0.000 0.276 486 G HA3 0.312 4.273 3.960 0.000 0.000 0.276 486 G C -1.526 173.367 174.900 -0.011 0.000 1.316 486 G CA -0.919 44.206 45.100 0.041 0.000 0.988 486 G HN 0.882 nan 8.290 nan 0.000 0.479 487 R N 0.070 120.401 120.500 -0.283 0.000 2.229 487 R HA 0.763 5.103 4.340 0.000 0.000 0.332 487 R C -1.139 174.918 176.300 -0.405 0.000 0.989 487 R CA -0.534 55.414 56.100 -0.254 0.000 0.842 487 R CB -0.076 30.019 30.300 -0.342 0.000 1.119 487 R HN 0.550 nan 8.270 nan 0.000 0.456 488 Y N 2.115 122.502 120.300 0.145 0.000 2.914 488 Y HA 0.635 5.186 4.550 0.000 0.000 0.315 488 Y C -0.059 175.988 175.900 0.245 0.000 1.345 488 Y CA -0.524 57.710 58.100 0.224 0.000 1.121 488 Y CB 1.429 40.033 38.460 0.239 0.000 1.363 488 Y HN 0.383 nan 8.280 nan 0.000 0.566 489 V N -1.805 118.244 119.914 0.225 0.000 3.130 489 V HA 0.713 4.833 4.120 0.000 0.000 0.310 489 V C -1.858 174.397 176.094 0.269 0.000 1.158 489 V CA -0.956 61.432 62.300 0.146 0.000 1.029 489 V CB 2.518 34.267 31.823 -0.123 0.000 1.057 489 V HN 0.901 nan 8.190 nan 0.000 0.436 490 W N 3.162 124.596 121.300 0.223 0.000 2.950 490 W HA 0.944 5.604 4.660 0.000 0.000 0.340 490 W C -1.390 175.354 176.519 0.375 0.000 1.139 490 W CA -0.386 57.118 57.345 0.265 0.000 1.188 490 W CB 0.801 30.459 29.460 0.330 0.000 1.426 490 W HN 1.233 nan 8.180 nan 0.000 0.531 491 H N -0.427 118.730 119.070 0.144 0.000 2.987 491 H HA 0.378 4.935 4.556 0.000 0.000 0.316 491 H C -1.503 173.934 175.328 0.182 0.000 1.380 491 H CA -0.990 55.035 56.048 -0.039 0.000 1.160 491 H CB 0.857 30.612 29.762 -0.012 0.000 1.865 491 H HN 0.722 nan 8.280 nan 0.000 0.521 492 C N 1.991 121.407 119.300 0.193 0.000 2.637 492 C HA 0.104 4.565 4.460 0.000 0.000 0.418 492 C C 1.195 176.408 174.990 0.371 0.000 1.319 492 C CA 0.003 59.193 59.018 0.286 0.000 1.949 492 C CB -0.729 27.204 27.740 0.320 0.000 2.639 492 C HN 0.986 nan 8.230 nan 0.000 0.594 493 H N 4.137 123.374 119.070 0.279 0.000 2.517 493 H HA 0.319 4.875 4.556 0.000 0.000 0.282 493 H C 0.373 175.815 175.328 0.189 0.000 1.023 493 H CA 0.217 56.439 56.048 0.292 0.000 1.169 493 H CB 0.007 29.938 29.762 0.283 0.000 1.454 493 H HN 0.636 nan 8.280 nan 0.000 0.556 494 I N 2.285 122.992 120.570 0.228 0.000 2.421 494 I HA -0.085 4.086 4.170 0.000 0.000 0.291 494 I C 1.385 177.528 176.117 0.044 0.000 1.089 494 I CA -0.070 61.250 61.300 0.034 0.000 1.354 494 I CB 1.214 39.023 38.000 -0.318 0.000 1.413 494 I HN 0.113 nan 8.210 nan 0.000 0.513 495 L N 4.864 126.122 121.223 0.059 0.000 2.141 495 L HA -0.156 4.184 4.340 0.000 0.000 0.209 495 L C 1.956 178.845 176.870 0.031 0.000 1.094 495 L CA 1.143 55.994 54.840 0.019 0.000 0.763 495 L CB -0.408 41.652 42.059 0.002 0.000 0.908 495 L HN 0.598 nan 8.230 nan 0.000 0.437 496 E N -0.661 119.579 120.200 0.067 0.000 2.204 496 E HA -0.159 4.191 4.350 0.000 0.000 0.195 496 E C 1.961 178.717 176.600 0.261 0.000 0.990 496 E CA 1.003 57.484 56.400 0.135 0.000 0.821 496 E CB -0.155 29.639 29.700 0.156 0.000 0.750 496 E HN 0.576 nan 8.360 nan 0.000 0.477 497 H N -0.658 118.476 119.070 0.107 0.000 2.329 497 H HA 0.034 4.590 4.556 0.000 0.000 0.306 497 H C 2.020 177.381 175.328 0.056 0.000 1.062 497 H CA 0.767 56.879 56.048 0.106 0.000 1.364 497 H CB 0.162 30.020 29.762 0.160 0.000 1.409 497 H HN 0.156 nan 8.280 nan 0.000 0.519 498 E N 1.020 121.330 120.200 0.184 0.000 2.136 498 E HA -0.243 4.107 4.350 0.000 0.000 0.202 498 E C 1.032 177.601 176.600 -0.052 0.000 1.019 498 E CA 1.754 58.174 56.400 0.033 0.000 0.819 498 E CB 0.049 29.724 29.700 -0.041 0.000 0.739 498 E HN 0.397 nan 8.360 nan 0.000 0.458 499 D N -1.425 118.965 120.400 -0.017 0.000 2.355 499 D HA -0.053 4.587 4.640 0.000 0.000 0.218 499 D C -0.449 175.918 176.300 0.113 0.000 1.004 499 D CA 0.638 54.613 54.000 -0.042 0.000 0.880 499 D CB 0.364 41.119 40.800 -0.074 0.000 0.911 499 D HN 0.204 nan 8.370 nan 0.000 0.528 500 Y N 0.420 120.699 120.300 -0.036 0.000 2.681 500 Y HA 0.184 4.734 4.550 0.000 0.000 0.280 500 Y C -1.287 174.611 175.900 -0.003 0.000 1.079 500 Y CA -0.988 57.105 58.100 -0.012 0.000 1.292 500 Y CB 0.385 38.843 38.460 -0.004 0.000 1.126 500 Y HN -0.299 nan 8.280 nan 0.000 0.553 501 D N 2.807 123.127 120.400 -0.134 0.000 3.216 501 D HA 0.156 4.796 4.640 0.000 0.000 0.348 501 D C -0.406 175.857 176.300 -0.062 0.000 1.407 501 D CA 0.046 54.011 54.000 -0.059 0.000 0.744 501 D CB 0.083 40.818 40.800 -0.107 0.000 1.264 501 D HN 0.453 nan 8.370 nan 0.000 0.543 502 M N 1.678 121.247 119.600 -0.051 0.000 3.709 502 M HA 0.339 4.819 4.480 0.000 0.000 0.202 502 M C -0.786 175.459 176.300 -0.091 0.000 1.360 502 M CA 0.206 55.459 55.300 -0.078 0.000 1.600 502 M CB -0.265 32.322 32.600 -0.022 0.000 1.061 502 M HN 0.247 nan 8.290 nan 0.000 0.575 503 M N 0.917 120.458 119.600 -0.099 0.000 2.413 503 M HA 0.521 5.001 4.480 0.000 0.000 0.287 503 M C -1.819 174.547 176.300 0.110 0.000 1.186 503 M CA -0.650 54.600 55.300 -0.083 0.000 0.927 503 M CB 1.772 34.260 32.600 -0.186 0.000 1.715 503 M HN 0.135 nan 8.290 nan 0.000 0.478 504 R N 3.706 124.213 120.500 0.011 0.000 2.673 504 R HA 0.658 4.998 4.340 0.000 0.000 0.281 504 R C -2.873 173.574 176.300 0.245 0.000 0.991 504 R CA -1.669 54.488 56.100 0.095 0.000 0.896 504 R CB 2.138 32.388 30.300 -0.083 0.000 1.201 504 R HN 0.451 nan 8.270 nan 0.000 0.457 505 P HA 0.181 nan 4.420 nan 0.000 0.272 505 P C -0.629 176.838 177.300 0.277 0.000 1.240 505 P CA -0.258 62.898 63.100 0.093 0.000 0.791 505 P CB 0.942 32.525 31.700 -0.195 0.000 0.978 506 M N 1.542 121.333 119.600 0.318 0.000 2.149 506 M HA 0.242 4.722 4.480 0.000 0.000 0.273 506 M C -1.499 174.948 176.300 0.245 0.000 0.972 506 M CA -0.474 55.026 55.300 0.333 0.000 0.984 506 M CB 1.368 34.256 32.600 0.479 0.000 1.699 506 M HN 0.129 nan 8.290 nan 0.000 0.462 507 D N 5.961 126.445 120.400 0.139 0.000 2.313 507 D HA 0.377 5.018 4.640 0.000 0.000 0.239 507 D C -0.479 175.880 176.300 0.098 0.000 1.142 507 D CA 0.114 54.181 54.000 0.111 0.000 0.847 507 D CB 1.475 42.306 40.800 0.051 0.000 1.082 507 D HN 0.617 nan 8.370 nan 0.000 0.480 508 I N 2.665 123.342 120.570 0.178 0.000 2.301 508 I HA 0.058 4.229 4.170 0.000 0.000 0.292 508 I C 0.968 177.154 176.117 0.114 0.000 1.046 508 I CA -0.348 61.035 61.300 0.138 0.000 1.282 508 I CB 0.810 38.957 38.000 0.245 0.000 1.409 508 I HN 0.199 nan 8.210 nan 0.000 0.484 509 T N 0.996 115.584 114.554 0.057 0.000 2.907 509 T HA 0.331 4.681 4.350 0.000 0.000 0.284 509 T C -0.472 174.259 174.700 0.052 0.000 1.004 509 T CA -0.851 61.277 62.100 0.046 0.000 1.063 509 T CB 2.159 71.038 68.868 0.019 0.000 0.992 509 T HN 0.326 nan 8.240 nan 0.000 0.483 510 D N 3.211 123.640 120.400 0.049 0.000 2.414 510 D HA 0.396 5.036 4.640 0.000 0.000 0.232 510 D C -1.264 175.055 176.300 0.031 0.000 1.070 510 D CA -1.349 52.678 54.000 0.046 0.000 0.839 510 D CB 1.077 41.909 40.800 0.054 0.000 1.079 510 D HN 0.561 nan 8.370 nan 0.000 0.521 511 P HA 0.000 nan 4.420 nan 0.000 0.216 511 P CA 0.000 63.111 63.100 0.018 0.000 0.800 511 P CB 0.000 31.710 31.700 0.017 0.000 0.726