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 2x87_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEEXTHQLHR 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 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 3 L N 1.535 122.776 121.223 0.030 0.000 2.525 3 L HA 0.247 4.580 4.340 -0.011 0.000 0.278 3 L C 1.162 178.046 176.870 0.023 0.000 1.218 3 L CA -0.196 54.581 54.840 -0.105 0.000 0.878 3 L CB 0.175 41.978 42.059 -0.426 0.000 1.127 3 L HN 0.765 nan 8.230 nan 0.000 0.492 4 E N 4.150 124.387 120.200 0.063 0.000 2.351 4 E HA 0.020 4.364 4.350 -0.011 0.000 0.266 4 E C -0.519 176.172 176.600 0.153 0.000 1.031 4 E CA -0.299 56.156 56.400 0.092 0.000 0.911 4 E CB 0.552 30.330 29.700 0.129 0.000 0.986 4 E HN 0.357 nan 8.360 nan 0.000 0.446 5 K N 3.675 123.968 120.400 -0.179 0.000 2.326 5 K HA 0.073 4.387 4.320 -0.011 0.000 0.275 5 K C -0.300 176.085 176.600 -0.358 0.000 1.018 5 K CA 0.005 55.968 56.287 -0.541 0.000 0.962 5 K CB 0.300 31.929 32.500 -1.451 0.000 0.953 5 K HN 0.602 nan 8.250 nan 0.000 0.475 6 F N -0.117 119.964 119.950 0.217 0.000 3.030 6 F HA -0.219 4.302 4.527 -0.009 0.000 0.309 6 F C 0.838 176.786 175.800 0.247 0.000 0.941 6 F CA -0.061 58.066 58.000 0.211 0.000 1.082 6 F CB -2.063 36.998 39.000 0.103 0.000 1.113 6 F HN 0.382 nan 8.300 nan 0.000 0.716 7 V N -4.827 115.285 119.914 0.329 0.000 3.604 7 V HA 0.313 4.426 4.120 -0.011 0.000 0.277 7 V C 0.607 176.851 176.094 0.251 0.000 1.399 7 V CA 0.417 62.860 62.300 0.239 0.000 1.034 7 V CB 0.770 32.638 31.823 0.076 0.000 0.824 7 V HN 0.263 nan 8.190 nan 0.000 0.439 8 D N 2.115 122.591 120.400 0.126 0.000 2.256 8 D HA 0.651 5.285 4.640 -0.011 0.000 0.246 8 D C 0.028 176.050 176.300 -0.464 0.000 1.042 8 D CA 0.219 54.169 54.000 -0.084 0.000 0.841 8 D CB 2.426 43.145 40.800 -0.136 0.000 1.223 8 D HN 0.445 nan 8.370 nan 0.000 0.470 9 A N 2.032 124.456 122.820 -0.660 0.000 2.462 9 A HA 0.143 4.456 4.320 -0.011 0.000 0.243 9 A C 0.194 177.504 177.584 -0.457 0.000 1.076 9 A CA -0.340 51.148 52.037 -0.914 0.000 0.773 9 A CB 0.226 18.938 19.000 -0.480 0.000 1.010 9 A HN 0.581 nan 8.150 nan 0.000 0.493 10 L N 4.693 125.677 121.223 -0.398 0.000 2.562 10 L HA 0.292 4.626 4.340 -0.011 0.000 0.271 10 L C -2.081 174.697 176.870 -0.154 0.000 1.167 10 L CA -0.881 53.828 54.840 -0.219 0.000 0.917 10 L CB 0.071 42.033 42.059 -0.162 0.000 1.187 10 L HN 0.412 nan 8.230 nan 0.000 0.482 11 P HA 0.236 nan 4.420 nan 0.000 0.271 11 P C -0.923 176.330 177.300 -0.078 0.000 1.216 11 P CA 0.163 63.199 63.100 -0.107 0.000 0.776 11 P CB 0.577 32.199 31.700 -0.129 0.000 0.881 12 I N 4.445 124.987 120.570 -0.047 0.000 2.390 12 I HA 0.262 4.426 4.170 -0.011 0.000 0.283 12 I C -2.070 174.036 176.117 -0.018 0.000 1.016 12 I CA -2.371 58.918 61.300 -0.018 0.000 1.151 12 I CB 1.381 39.386 38.000 0.008 0.000 1.293 12 I HN 0.171 nan 8.210 nan 0.000 0.458 13 P HA 0.006 nan 4.420 nan 0.000 0.262 13 P C -0.689 176.623 177.300 0.019 0.000 1.182 13 P CA -0.046 63.052 63.100 -0.004 0.000 0.761 13 P CB 0.327 32.032 31.700 0.008 0.000 0.795 14 D N 1.288 121.704 120.400 0.026 0.000 2.400 14 D HA 0.026 4.659 4.640 -0.011 0.000 0.238 14 D C 0.271 176.598 176.300 0.046 0.000 1.157 14 D CA 0.621 54.642 54.000 0.034 0.000 0.889 14 D CB 0.210 41.033 40.800 0.039 0.000 1.199 14 D HN 0.221 nan 8.370 nan 0.000 0.436 15 T N 1.975 116.554 114.554 0.043 0.000 2.851 15 T HA 0.168 4.512 4.350 -0.011 0.000 0.298 15 T C 0.400 175.134 174.700 0.058 0.000 0.977 15 T CA -0.621 61.506 62.100 0.045 0.000 1.126 15 T CB 0.522 69.416 68.868 0.043 0.000 0.916 15 T HN 0.125 nan 8.240 nan 0.000 0.529 16 L N 4.260 125.509 121.223 0.043 0.000 2.453 16 L HA 0.242 4.575 4.340 -0.011 0.000 0.272 16 L C 0.285 177.278 176.870 0.205 0.000 1.182 16 L CA 0.479 55.364 54.840 0.075 0.000 0.858 16 L CB 0.097 42.122 42.059 -0.056 0.000 1.120 16 L HN 0.466 nan 8.230 nan 0.000 0.474 17 K N 6.109 126.626 120.400 0.195 0.000 2.156 17 K HA 0.429 4.743 4.320 -0.011 0.000 0.271 17 K C -2.299 174.390 176.600 0.148 0.000 0.995 17 K CA -1.678 54.711 56.287 0.169 0.000 0.890 17 K CB 0.924 33.471 32.500 0.080 0.000 1.073 17 K HN 0.456 nan 8.250 nan 0.000 0.454 18 P HA -0.018 nan 4.420 nan 0.000 0.269 18 P C 0.785 177.981 177.300 -0.172 0.000 1.209 18 P CA -0.256 62.575 63.100 -0.448 0.000 0.776 18 P CB 0.669 32.053 31.700 -0.526 0.000 0.876 19 V N 1.531 121.351 119.914 -0.157 0.000 2.358 19 V HA -0.149 3.965 4.120 -0.011 0.000 0.246 19 V C 0.988 177.105 176.094 0.038 0.000 1.047 19 V CA 1.804 64.099 62.300 -0.008 0.000 1.035 19 V CB -0.680 31.178 31.823 0.058 0.000 0.658 19 V HN 0.593 nan 8.190 nan 0.000 0.452 20 Q N -0.744 119.092 119.800 0.060 0.000 2.359 20 Q HA 0.629 4.962 4.340 -0.011 0.000 0.274 20 Q C -0.976 175.009 176.000 -0.025 0.000 1.074 20 Q CA -0.296 55.525 55.803 0.031 0.000 0.810 20 Q CB 2.834 31.601 28.738 0.048 0.000 1.342 20 Q HN 0.398 nan 8.270 nan 0.000 0.427 21 Q N 1.380 121.158 119.800 -0.036 0.000 2.268 21 Q HA 0.544 4.878 4.340 -0.011 0.000 0.266 21 Q C -1.582 174.406 176.000 -0.018 0.000 1.006 21 Q CA -0.228 55.550 55.803 -0.040 0.000 0.824 21 Q CB 1.993 30.690 28.738 -0.067 0.000 1.306 21 Q HN 0.806 nan 8.270 nan 0.000 0.424 22 S N 1.920 117.618 115.700 -0.005 0.000 2.811 22 S HA 0.411 4.874 4.470 -0.011 0.000 0.311 22 S C 0.353 174.961 174.600 0.014 0.000 1.152 22 S CA -0.743 57.457 58.200 -0.000 0.000 0.864 22 S CB 1.343 64.539 63.200 -0.006 0.000 1.226 22 S HN 0.758 nan 8.310 nan 0.000 0.541 23 K N -0.154 120.255 120.400 0.015 0.000 2.432 23 K HA 0.061 4.375 4.320 -0.011 0.000 0.196 23 K C 0.525 177.147 176.600 0.036 0.000 1.038 23 K CA 1.133 57.434 56.287 0.023 0.000 0.986 23 K CB -0.099 32.412 32.500 0.017 0.000 0.782 23 K HN 0.591 nan 8.250 nan 0.000 0.485 24 E N 0.326 120.548 120.200 0.037 0.000 2.413 24 E HA 0.146 4.490 4.350 -0.011 0.000 0.203 24 E C -0.523 176.129 176.600 0.087 0.000 0.957 24 E CA 0.310 56.742 56.400 0.053 0.000 0.950 24 E CB 0.801 30.521 29.700 0.032 0.000 0.957 24 E HN 0.057 nan 8.360 nan 0.000 0.497 25 K N 0.012 120.461 120.400 0.082 0.000 2.561 25 K HA 0.335 4.648 4.320 -0.011 0.000 0.254 25 K C -1.550 175.115 176.600 0.107 0.000 0.942 25 K CA -0.348 56.020 56.287 0.134 0.000 0.818 25 K CB 1.781 34.336 32.500 0.091 0.000 1.306 25 K HN -0.132 nan 8.250 nan 0.000 0.435 26 T N 3.111 117.758 114.554 0.155 0.000 2.792 26 T HA 0.277 4.621 4.350 -0.011 0.000 0.280 26 T C -1.591 173.166 174.700 0.096 0.000 0.990 26 T CA -0.416 61.709 62.100 0.042 0.000 0.960 26 T CB 0.428 69.298 68.868 0.004 0.000 0.939 26 T HN 0.430 nan 8.240 nan 0.000 0.439 27 Y N 3.671 123.854 120.300 -0.194 0.000 2.328 27 Y HA 0.592 5.136 4.550 -0.011 0.000 0.336 27 Y C -1.748 173.984 175.900 -0.280 0.000 0.960 27 Y CA -1.450 56.574 58.100 -0.128 0.000 1.134 27 Y CB 0.691 39.092 38.460 -0.099 0.000 1.166 27 Y HN 0.596 nan 8.280 nan 0.000 0.464 28 Y N 3.252 123.203 120.300 -0.583 0.000 2.487 28 Y HA 0.530 5.074 4.550 -0.011 0.000 0.337 28 Y C -0.302 175.111 175.900 -0.812 0.000 1.076 28 Y CA -1.000 56.757 58.100 -0.571 0.000 1.115 28 Y CB 1.861 40.089 38.460 -0.387 0.000 1.235 28 Y HN 0.505 nan 8.280 nan 0.000 0.468 29 E N 1.555 121.545 120.200 -0.350 0.000 2.210 29 E HA 0.628 4.971 4.350 -0.011 0.000 0.266 29 E C -1.603 174.917 176.600 -0.133 0.000 0.883 29 E CA -0.781 55.459 56.400 -0.266 0.000 0.761 29 E CB 2.488 32.096 29.700 -0.152 0.000 1.156 29 E HN 0.271 nan 8.360 nan 0.000 0.412 30 V N 2.554 122.398 119.914 -0.116 0.000 2.577 30 V HA 0.362 4.476 4.120 -0.011 0.000 0.303 30 V C -0.453 175.777 176.094 0.227 0.000 1.042 30 V CA -0.694 61.642 62.300 0.061 0.000 0.872 30 V CB 2.078 33.919 31.823 0.030 0.000 0.998 30 V HN 0.683 nan 8.190 nan 0.000 0.423 31 T N 5.999 120.689 114.554 0.226 0.000 2.779 31 T HA 0.550 4.894 4.350 -0.011 0.000 0.280 31 T C -0.073 174.754 174.700 0.211 0.000 0.987 31 T CA -0.445 61.773 62.100 0.198 0.000 0.966 31 T CB 1.143 70.077 68.868 0.109 0.000 0.933 31 T HN 0.509 nan 8.240 nan 0.000 0.442 32 M N 3.797 123.502 119.600 0.174 0.000 2.227 32 M HA 0.262 4.735 4.480 -0.011 0.000 0.349 32 M C 0.300 176.541 176.300 -0.098 0.000 1.443 32 M CA 0.276 55.586 55.300 0.017 0.000 1.110 32 M CB 0.350 32.899 32.600 -0.086 0.000 1.773 32 M HN 0.396 nan 8.290 nan 0.000 0.463 33 E N 2.383 122.529 120.200 -0.090 0.000 2.293 33 E HA 0.313 4.657 4.350 -0.011 0.000 0.270 33 E C -1.166 175.368 176.600 -0.109 0.000 0.879 33 E CA -0.576 55.762 56.400 -0.102 0.000 0.756 33 E CB 2.604 32.302 29.700 -0.004 0.000 1.208 33 E HN 0.640 nan 8.360 nan 0.000 0.428 37 H N 1.041 120.123 119.070 0.021 0.000 2.894 37 H HA 0.369 4.918 4.556 -0.011 0.000 0.367 37 H C -0.679 174.676 175.328 0.045 0.000 1.144 37 H CA -0.634 55.443 56.048 0.048 0.000 1.180 37 H CB 2.250 32.070 29.762 0.096 0.000 1.758 37 H HN 0.586 nan 8.280 nan 0.000 0.541 38 Q N 2.371 122.272 119.800 0.167 0.000 2.296 38 Q HA 0.177 4.511 4.340 -0.011 0.000 0.262 38 Q C 0.317 176.388 176.000 0.118 0.000 0.981 38 Q CA -0.224 55.646 55.803 0.111 0.000 0.905 38 Q CB 0.617 29.401 28.738 0.076 0.000 1.186 38 Q HN 0.599 nan 8.270 nan 0.000 0.399 39 L N 3.067 124.361 121.223 0.118 0.000 2.554 39 L HA 0.257 4.590 4.340 -0.011 0.000 0.225 39 L C 0.557 177.505 176.870 0.131 0.000 1.104 39 L CA -0.041 54.868 54.840 0.115 0.000 0.866 39 L CB 0.170 42.298 42.059 0.116 0.000 1.047 39 L HN 0.638 nan 8.230 nan 0.000 0.468 40 H N -0.741 118.341 119.070 0.020 0.000 3.079 40 H HA 0.154 4.704 4.556 -0.010 0.000 0.356 40 H C 0.223 175.571 175.328 0.034 0.000 1.221 40 H CA -0.580 55.481 56.048 0.022 0.000 1.185 40 H CB 1.823 31.594 29.762 0.016 0.000 1.882 40 H HN -0.142 nan 8.280 nan 0.000 0.543 41 R N 1.270 121.529 120.500 -0.401 0.000 2.140 41 R HA -0.156 4.178 4.340 -0.011 0.000 0.250 41 R C -0.166 176.175 176.300 0.068 0.000 1.150 41 R CA 2.401 58.407 56.100 -0.156 0.000 0.966 41 R CB 0.056 30.221 30.300 -0.225 0.000 0.869 41 R HN 0.497 nan 8.270 nan 0.000 0.445 42 D N -0.169 120.424 120.400 0.323 0.000 2.342 42 D HA 0.148 4.782 4.640 -0.011 0.000 0.221 42 D C -0.207 176.200 176.300 0.177 0.000 1.101 42 D CA 0.203 54.352 54.000 0.249 0.000 0.837 42 D CB 0.315 41.274 40.800 0.264 0.000 0.938 42 D HN 0.203 nan 8.370 nan 0.000 0.508 43 L N 1.152 122.483 121.223 0.179 0.000 2.334 43 L HA 0.399 4.732 4.340 -0.011 0.000 0.276 43 L C -2.272 174.641 176.870 0.073 0.000 1.014 43 L CA -2.061 52.841 54.840 0.104 0.000 0.815 43 L CB 2.018 44.138 42.059 0.103 0.000 1.268 43 L HN -0.329 nan 8.230 nan 0.000 0.428 44 P HA 0.138 nan 4.420 nan 0.000 0.269 44 P C -2.525 174.794 177.300 0.032 0.000 1.215 44 P CA -1.055 62.065 63.100 0.033 0.000 0.780 44 P CB -0.239 31.474 31.700 0.021 0.000 0.898 45 P HA 0.041 nan 4.420 nan 0.000 0.265 45 P C -0.455 176.843 177.300 -0.003 0.000 1.187 45 P CA 0.589 63.699 63.100 0.016 0.000 0.766 45 P CB 0.128 31.823 31.700 -0.008 0.000 0.820 46 T N 3.520 118.076 114.554 0.004 0.000 2.795 46 T HA 0.264 4.608 4.350 -0.011 0.000 0.282 46 T C 0.137 174.781 174.700 -0.092 0.000 0.980 46 T CA -0.652 61.431 62.100 -0.028 0.000 1.012 46 T CB 0.654 69.522 68.868 0.001 0.000 0.936 46 T HN 0.250 nan 8.240 nan 0.000 0.457 47 R N 3.728 124.121 120.500 -0.178 0.000 2.401 47 R HA 0.414 4.747 4.340 -0.011 0.000 0.299 47 R C -1.159 174.872 176.300 -0.448 0.000 1.064 47 R CA 0.097 56.003 56.100 -0.322 0.000 1.000 47 R CB -0.122 29.915 30.300 -0.439 0.000 0.973 47 R HN 0.600 nan 8.270 nan 0.000 0.438 48 L N 3.767 124.811 121.223 -0.298 0.000 2.409 48 L HA 0.493 4.827 4.340 -0.011 0.000 0.255 48 L C -1.216 175.737 176.870 0.137 0.000 1.027 48 L CA -1.062 53.687 54.840 -0.152 0.000 0.834 48 L CB 1.933 43.958 42.059 -0.057 0.000 1.426 48 L HN 0.487 nan 8.230 nan 0.000 0.411 49 W N 0.873 122.139 121.300 -0.056 0.000 2.376 49 W HA 0.719 5.373 4.660 -0.010 0.000 0.312 49 W C 0.215 176.682 176.519 -0.086 0.000 1.060 49 W CA -1.290 56.020 57.345 -0.058 0.000 1.221 49 W CB 1.622 31.059 29.460 -0.038 0.000 1.281 49 W HN 0.422 nan 8.180 nan 0.000 0.456 50 G N 2.299 111.184 108.800 0.142 0.000 2.638 50 G HA2 0.510 4.464 3.960 -0.011 0.000 0.302 50 G HA3 0.510 4.464 3.960 -0.011 0.000 0.302 50 G C -1.995 172.956 174.900 0.085 0.000 1.365 50 G CA -0.767 44.410 45.100 0.128 0.000 0.987 50 G HN 0.144 nan 8.290 nan 0.000 0.495 51 Y N 1.490 121.965 120.300 0.291 0.000 2.569 51 Y HA 0.063 4.607 4.550 -0.011 0.000 0.332 51 Y C 1.303 177.358 175.900 0.259 0.000 1.120 51 Y CA 0.208 58.502 58.100 0.323 0.000 1.416 51 Y CB 0.544 39.307 38.460 0.504 0.000 1.210 51 Y HN 0.611 nan 8.280 nan 0.000 0.528 52 N N 1.956 120.867 118.700 0.352 0.000 2.693 52 N HA -0.206 4.528 4.740 -0.011 0.000 0.249 52 N C 0.991 176.623 175.510 0.203 0.000 1.119 52 N CA 1.460 54.648 53.050 0.231 0.000 0.717 52 N CB -1.225 37.386 38.487 0.207 0.000 1.071 52 N HN 1.125 nan 8.380 nan 0.000 0.555 53 G N -1.707 107.214 108.800 0.202 0.000 2.179 53 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.257 53 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.257 53 G C -0.089 175.021 174.900 0.351 0.000 1.010 53 G CA 0.679 45.910 45.100 0.218 0.000 0.736 53 G HN 0.460 nan 8.290 nan 0.000 0.513 54 L N -0.949 120.444 121.223 0.282 0.000 2.346 54 L HA 0.824 5.158 4.340 -0.011 0.000 0.274 54 L C -0.411 176.587 176.870 0.213 0.000 1.007 54 L CA -1.338 53.604 54.840 0.171 0.000 0.818 54 L CB 1.863 43.999 42.059 0.128 0.000 1.284 54 L HN 0.087 nan 8.230 nan 0.000 0.424 55 F N 4.440 124.315 119.950 -0.124 0.000 2.553 55 F HA 0.633 5.153 4.527 -0.012 0.000 0.335 55 F C -2.500 173.249 175.800 -0.084 0.000 1.148 55 F CA -2.421 55.550 58.000 -0.048 0.000 0.963 55 F CB 1.242 40.235 39.000 -0.012 0.000 1.217 55 F HN 0.177 nan 8.300 nan 0.000 0.441 56 P HA 0.291 nan 4.420 nan 0.000 0.273 56 P C 0.110 177.472 177.300 0.104 0.000 1.250 56 P CA -0.215 62.815 63.100 -0.117 0.000 0.793 56 P CB 0.531 32.129 31.700 -0.170 0.000 1.011 57 G N 0.620 109.578 108.800 0.263 0.000 2.684 57 G HA2 0.288 4.241 3.960 -0.011 0.000 0.255 57 G HA3 0.288 4.241 3.960 -0.011 0.000 0.255 57 G C -2.326 172.749 174.900 0.292 0.000 1.219 57 G CA -0.854 44.488 45.100 0.403 0.000 0.901 57 G HN 0.388 nan 8.290 nan 0.000 0.548 58 P HA 0.104 nan 4.420 nan 0.000 0.268 58 P C 0.097 177.537 177.300 0.232 0.000 1.205 58 P CA 0.071 63.294 63.100 0.204 0.000 0.771 58 P CB 0.435 32.230 31.700 0.158 0.000 0.858 59 T N 3.770 118.407 114.554 0.137 0.000 2.870 59 T HA 0.286 4.630 4.350 -0.011 0.000 0.300 59 T C 0.600 175.327 174.700 0.044 0.000 0.989 59 T CA 0.142 62.316 62.100 0.123 0.000 1.139 59 T CB -0.263 68.650 68.868 0.074 0.000 0.920 59 T HN 0.201 nan 8.240 nan 0.000 0.537 60 I N 3.575 124.146 120.570 0.002 0.000 2.336 60 I HA 0.309 4.472 4.170 -0.011 0.000 0.292 60 I C 0.463 176.366 176.117 -0.356 0.000 0.991 60 I CA -0.487 60.652 61.300 -0.269 0.000 1.227 60 I CB 1.227 38.968 38.000 -0.432 0.000 1.366 60 I HN 0.526 nan 8.210 nan 0.000 0.466 61 E N 6.272 126.330 120.200 -0.236 0.000 2.176 61 E HA 0.550 4.894 4.350 -0.011 0.000 0.267 61 E C -1.049 175.492 176.600 -0.098 0.000 0.893 61 E CA -0.633 55.688 56.400 -0.131 0.000 0.761 61 E CB 2.720 32.481 29.700 0.102 0.000 1.133 61 E HN 0.456 nan 8.360 nan 0.000 0.409 62 V N -0.184 119.637 119.914 -0.154 0.000 3.040 62 V HA 0.575 4.688 4.120 -0.011 0.000 0.312 62 V C -0.741 175.389 176.094 0.060 0.000 1.115 62 V CA -1.149 61.130 62.300 -0.034 0.000 0.998 62 V CB 1.943 33.714 31.823 -0.087 0.000 1.042 62 V HN 0.483 nan 8.190 nan 0.000 0.433 63 K N 1.433 121.889 120.400 0.093 0.000 2.098 63 K HA 0.506 4.820 4.320 -0.011 0.000 0.261 63 K C 0.016 176.662 176.600 0.077 0.000 0.987 63 K CA -0.734 55.613 56.287 0.100 0.000 0.916 63 K CB 1.257 33.807 32.500 0.084 0.000 1.039 63 K HN 0.807 nan 8.250 nan 0.000 0.455 64 R N 1.945 122.484 120.500 0.065 0.000 2.583 64 R HA -0.154 4.180 4.340 -0.011 0.000 0.274 64 R C -0.323 176.008 176.300 0.052 0.000 0.998 64 R CA 0.655 56.785 56.100 0.048 0.000 1.081 64 R CB 0.009 30.327 30.300 0.031 0.000 0.940 64 R HN 0.742 nan 8.270 nan 0.000 0.413 65 N N 0.537 119.268 118.700 0.052 0.000 2.936 65 N HA -0.237 4.497 4.740 -0.011 0.000 0.236 65 N C -0.782 174.774 175.510 0.076 0.000 0.930 65 N CA 1.533 54.617 53.050 0.056 0.000 0.966 65 N CB -1.007 37.506 38.487 0.044 0.000 1.090 65 N HN 0.802 nan 8.380 nan 0.000 0.592 66 E N 1.103 121.357 120.200 0.089 0.000 2.376 66 E HA 0.056 4.399 4.350 -0.011 0.000 0.266 66 E C 0.098 176.777 176.600 0.131 0.000 1.009 66 E CA -0.255 56.210 56.400 0.107 0.000 0.902 66 E CB 0.293 30.061 29.700 0.113 0.000 0.972 66 E HN 0.143 nan 8.360 nan 0.000 0.439 67 N N 4.284 123.072 118.700 0.146 0.000 2.508 67 N HA 0.091 4.825 4.740 -0.011 0.000 0.253 67 N C -1.599 174.038 175.510 0.213 0.000 1.145 67 N CA -0.182 52.980 53.050 0.187 0.000 0.973 67 N CB 0.462 39.084 38.487 0.224 0.000 1.305 67 N HN 0.127 nan 8.380 nan 0.000 0.506 68 V N 3.955 123.968 119.914 0.166 0.000 2.483 68 V HA 0.393 4.507 4.120 -0.011 0.000 0.295 68 V C -0.681 175.449 176.094 0.060 0.000 1.035 68 V CA -0.574 61.870 62.300 0.240 0.000 0.896 68 V CB 0.702 32.749 31.823 0.373 0.000 0.986 68 V HN 0.397 nan 8.190 nan 0.000 0.447 69 Y N 2.470 122.925 120.300 0.258 0.000 2.409 69 Y HA 0.694 5.238 4.550 -0.011 0.000 0.343 69 Y C -0.195 175.745 175.900 0.067 0.000 0.973 69 Y CA -0.867 57.331 58.100 0.164 0.000 1.064 69 Y CB 2.345 40.926 38.460 0.202 0.000 1.207 69 Y HN 0.332 nan 8.280 nan 0.000 0.452 70 V N 3.485 123.409 119.914 0.016 0.000 2.443 70 V HA 0.300 4.414 4.120 -0.011 0.000 0.293 70 V C -0.478 175.353 176.094 -0.438 0.000 1.021 70 V CA -1.460 60.610 62.300 -0.383 0.000 0.848 70 V CB 1.626 32.915 31.823 -0.889 0.000 0.998 70 V HN 0.622 nan 8.190 nan 0.000 0.424 71 K N 4.741 124.937 120.400 -0.340 0.000 2.220 71 K HA 0.218 4.531 4.320 -0.011 0.000 0.283 71 K C -1.074 175.457 176.600 -0.115 0.000 1.098 71 K CA -0.425 55.792 56.287 -0.116 0.000 0.928 71 K CB 0.280 32.810 32.500 0.050 0.000 1.214 71 K HN 0.650 nan 8.250 nan 0.000 0.442 72 W N 5.853 127.182 121.300 0.050 0.000 2.345 72 W HA 0.264 4.917 4.660 -0.011 0.000 0.308 72 W C 0.047 176.688 176.519 0.202 0.000 1.273 72 W CA -0.717 56.700 57.345 0.120 0.000 1.243 72 W CB 0.564 30.090 29.460 0.110 0.000 1.260 72 W HN 0.249 nan 8.180 nan 0.000 0.509 73 M N 3.231 123.063 119.600 0.387 0.000 2.528 73 M HA 0.245 4.718 4.480 -0.011 0.000 0.321 73 M C -0.212 176.200 176.300 0.187 0.000 1.153 73 M CA -0.917 54.474 55.300 0.152 0.000 0.951 73 M CB 1.736 34.389 32.600 0.088 0.000 1.705 73 M HN 0.277 nan 8.290 nan 0.000 0.451 74 N N 1.974 120.711 118.700 0.061 0.000 2.437 74 N HA 0.213 4.946 4.740 -0.011 0.000 0.259 74 N C -1.283 174.168 175.510 -0.098 0.000 0.983 74 N CA 0.018 53.069 53.050 0.001 0.000 0.937 74 N CB 0.591 39.086 38.487 0.013 0.000 1.122 74 N HN 0.630 nan 8.380 nan 0.000 0.499 75 N N 3.932 122.562 118.700 -0.116 0.000 2.553 75 N HA 0.291 5.024 4.740 -0.011 0.000 0.298 75 N C -1.048 174.337 175.510 -0.208 0.000 1.596 75 N CA -0.218 52.758 53.050 -0.124 0.000 0.910 75 N CB 0.020 38.468 38.487 -0.065 0.000 1.336 75 N HN 0.490 nan 8.380 nan 0.000 0.497 76 L N 0.454 121.480 121.223 -0.329 0.000 2.399 76 L HA 0.600 4.934 4.340 -0.011 0.000 0.265 76 L C -1.738 174.921 176.870 -0.352 0.000 1.089 76 L CA -1.986 52.530 54.840 -0.540 0.000 0.802 76 L CB 0.608 42.064 42.059 -1.006 0.000 1.180 76 L HN 0.078 nan 8.230 nan 0.000 0.454 77 P HA 0.047 nan 4.420 nan 0.000 0.269 77 P C -0.022 177.230 177.300 -0.080 0.000 1.217 77 P CA -0.044 62.998 63.100 -0.096 0.000 0.783 77 P CB 0.534 32.255 31.700 0.036 0.000 0.898 78 S N -1.412 114.275 115.700 -0.021 0.000 2.522 78 S HA 0.013 4.477 4.470 -0.011 0.000 0.227 78 S C 0.765 175.392 174.600 0.046 0.000 0.986 78 S CA 0.717 58.913 58.200 -0.005 0.000 0.929 78 S CB -0.656 62.546 63.200 0.003 0.000 0.769 78 S HN 0.711 nan 8.310 nan 0.000 0.529 79 T N -0.356 114.256 114.554 0.097 0.000 2.841 79 T HA 0.428 4.772 4.350 -0.011 0.000 0.283 79 T C -0.659 174.201 174.700 0.267 0.000 1.000 79 T CA -0.788 61.401 62.100 0.148 0.000 0.977 79 T CB 1.497 70.436 68.868 0.119 0.000 0.979 79 T HN 0.088 nan 8.240 nan 0.000 0.446 80 H N 1.915 121.090 119.070 0.174 0.000 2.679 80 H HA 0.271 4.820 4.556 -0.011 0.000 0.369 80 H C 0.496 175.839 175.328 0.025 0.000 1.178 80 H CA -0.620 55.488 56.048 0.100 0.000 1.419 80 H CB 0.801 30.469 29.762 -0.157 0.000 1.458 80 H HN 0.830 nan 8.280 nan 0.000 0.605 81 F N 0.714 120.697 119.950 0.055 0.000 2.704 81 F HA 0.370 4.890 4.527 -0.011 0.000 0.304 81 F C -0.405 175.324 175.800 -0.118 0.000 1.094 81 F CA -0.446 57.522 58.000 -0.053 0.000 1.275 81 F CB 0.077 39.003 39.000 -0.124 0.000 1.073 81 F HN 0.047 nan 8.300 nan 0.000 0.586 82 L N 1.834 122.651 121.223 -0.677 0.000 2.334 82 L HA 0.522 4.855 4.340 -0.011 0.000 0.272 82 L C -2.355 174.148 176.870 -0.612 0.000 1.020 82 L CA -2.339 52.038 54.840 -0.773 0.000 0.812 82 L CB 1.252 42.623 42.059 -1.146 0.000 1.264 82 L HN -0.268 nan 8.230 nan 0.000 0.439 83 P HA 0.188 nan 4.420 nan 0.000 0.269 83 P C -0.630 176.425 177.300 -0.408 0.000 1.252 83 P CA 0.226 63.127 63.100 -0.331 0.000 0.780 83 P CB 0.144 31.700 31.700 -0.240 0.000 0.829 84 I N 3.221 123.549 120.570 -0.404 0.000 2.371 84 I HA 0.121 4.285 4.170 -0.011 0.000 0.290 84 I C 0.781 176.591 176.117 -0.512 0.000 1.028 84 I CA -0.286 60.708 61.300 -0.510 0.000 1.345 84 I CB 0.674 38.333 38.000 -0.567 0.000 1.407 84 I HN 0.219 nan 8.210 nan 0.000 0.501 85 D N 6.300 126.426 120.400 -0.456 0.000 2.339 85 D HA 0.076 4.710 4.640 -0.011 0.000 0.241 85 D C 0.950 177.002 176.300 -0.413 0.000 1.183 85 D CA -0.009 53.766 54.000 -0.374 0.000 0.859 85 D CB 0.603 41.206 40.800 -0.328 0.000 1.067 85 D HN 0.447 nan 8.370 nan 0.000 0.484 86 H N 1.947 120.908 119.070 -0.180 0.000 2.555 86 H HA -0.030 4.519 4.556 -0.011 0.000 0.269 86 H C 1.575 176.786 175.328 -0.196 0.000 0.988 86 H CA 1.122 57.080 56.048 -0.150 0.000 1.178 86 H CB 0.326 30.040 29.762 -0.082 0.000 1.373 86 H HN 0.475 nan 8.280 nan 0.000 0.588 87 T N -1.104 113.377 114.554 -0.122 0.000 3.067 87 T HA -0.003 4.340 4.350 -0.011 0.000 0.257 87 T C 1.933 176.513 174.700 -0.200 0.000 1.105 87 T CA 0.178 62.226 62.100 -0.086 0.000 1.104 87 T CB -0.546 68.298 68.868 -0.040 0.000 0.925 87 T HN 0.452 nan 8.240 nan 0.000 0.498 88 I N -1.447 118.938 120.570 -0.307 0.000 3.251 88 I HA 0.297 4.461 4.170 -0.011 0.000 0.277 88 I C 0.787 176.892 176.117 -0.021 0.000 1.268 88 I CA 0.171 61.288 61.300 -0.305 0.000 1.449 88 I CB -0.242 37.417 38.000 -0.569 0.000 1.083 88 I HN 0.231 nan 8.210 nan 0.000 0.464 89 H N 1.214 120.107 119.070 -0.295 0.000 2.947 89 H HA 0.484 5.034 4.556 -0.011 0.000 0.354 89 H C -1.394 173.695 175.328 -0.399 0.000 1.085 89 H CA -0.558 55.374 56.048 -0.192 0.000 1.253 89 H CB 1.685 31.384 29.762 -0.105 0.000 1.757 89 H HN 0.126 nan 8.280 nan 0.000 0.523 97 E N 1.977 122.258 120.200 0.134 0.000 7.524 97 E HA -0.093 4.250 4.350 -0.011 0.000 0.404 97 E C -2.497 174.120 176.600 0.029 0.000 0.526 97 E CA 0.191 56.670 56.400 0.133 0.000 0.977 97 E CB -0.286 29.494 29.700 0.133 0.000 0.947 97 E HN 0.380 nan 8.360 nan 0.000 0.263 98 P HA -0.033 nan 4.420 nan 0.000 0.272 98 P C 0.438 177.669 177.300 -0.115 0.000 1.223 98 P CA 0.183 63.256 63.100 -0.045 0.000 0.784 98 P CB 0.750 32.431 31.700 -0.032 0.000 0.923 99 E N 1.210 121.382 120.200 -0.046 0.000 2.072 99 E HA -0.059 4.285 4.350 -0.011 0.000 0.191 99 E C -0.122 176.435 176.600 -0.072 0.000 0.985 99 E CA 0.845 57.227 56.400 -0.030 0.000 0.801 99 E CB 0.114 29.842 29.700 0.048 0.000 0.750 99 E HN 0.178 nan 8.360 nan 0.000 0.452 100 V N 2.423 122.298 119.914 -0.065 0.000 2.348 100 V HA 0.253 4.367 4.120 -0.011 0.000 0.270 100 V C -0.489 175.494 176.094 -0.185 0.000 1.037 100 V CA -0.255 62.003 62.300 -0.069 0.000 0.872 100 V CB 1.158 32.943 31.823 -0.062 0.000 1.002 100 V HN 0.112 nan 8.190 nan 0.000 0.464 101 K N 3.129 123.377 120.400 -0.252 0.000 2.316 101 K HA 0.820 5.134 4.320 -0.011 0.000 0.251 101 K C -0.402 176.059 176.600 -0.232 0.000 0.934 101 K CA -0.696 55.395 56.287 -0.326 0.000 0.802 101 K CB 2.475 34.520 32.500 -0.758 0.000 1.171 101 K HN 0.764 nan 8.250 nan 0.000 0.426 102 T N -1.969 112.411 114.554 -0.289 0.000 2.916 102 T HA 0.663 5.006 4.350 -0.011 0.000 0.305 102 T C -1.222 173.136 174.700 -0.570 0.000 1.119 102 T CA -0.887 60.987 62.100 -0.376 0.000 1.008 102 T CB 1.661 70.267 68.868 -0.437 0.000 1.129 102 T HN 0.358 nan 8.240 nan 0.000 0.480 103 V N 1.824 121.607 119.914 -0.219 0.000 2.924 103 V HA 0.582 4.695 4.120 -0.011 0.000 0.300 103 V C -1.429 174.703 176.094 0.062 0.000 1.227 103 V CA -0.690 61.607 62.300 -0.005 0.000 0.954 103 V CB 2.231 34.204 31.823 0.251 0.000 1.055 103 V HN 1.052 nan 8.190 nan 0.000 0.429 104 V N 5.900 125.798 119.914 -0.026 0.000 2.383 104 V HA 0.441 4.555 4.120 -0.011 0.000 0.275 104 V C -0.314 175.726 176.094 -0.090 0.000 1.036 104 V CA -0.452 61.657 62.300 -0.318 0.000 0.889 104 V CB 1.172 32.207 31.823 -1.315 0.000 0.985 104 V HN 0.975 nan 8.190 nan 0.000 0.459 105 H N 4.962 123.912 119.070 -0.200 0.000 2.504 105 H HA 0.525 5.075 4.556 -0.011 0.000 0.322 105 H C -0.754 174.393 175.328 -0.302 0.000 1.055 105 H CA -0.888 55.075 56.048 -0.142 0.000 1.231 105 H CB 1.488 31.211 29.762 -0.065 0.000 1.417 105 H HN 0.555 nan 8.280 nan 0.000 0.472 106 L N 6.489 127.305 121.223 -0.677 0.000 2.312 106 L HA 0.184 4.518 4.340 -0.011 0.000 0.287 106 L C -0.539 175.699 176.870 -1.054 0.000 1.091 106 L CA -0.130 54.242 54.840 -0.780 0.000 0.846 106 L CB -0.724 40.830 42.059 -0.842 0.000 1.219 106 L HN 0.809 nan 8.230 nan 0.000 0.439 107 H N 4.704 123.152 119.070 -1.036 0.000 2.975 107 H HA 0.433 4.983 4.556 -0.010 0.000 0.303 107 H C 1.268 176.450 175.328 -0.244 0.000 1.023 107 H CA 1.149 56.834 56.048 -0.605 0.000 1.473 107 H CB 0.515 29.934 29.762 -0.572 0.000 1.498 107 H HN 0.909 nan 8.280 nan 0.000 0.549 108 G N 2.982 111.726 108.800 -0.094 0.000 2.175 108 G HA2 -0.242 3.712 3.960 -0.011 0.000 0.244 108 G HA3 -0.242 3.712 3.960 -0.011 0.000 0.244 108 G C 0.657 175.501 174.900 -0.092 0.000 0.982 108 G CA -0.017 45.085 45.100 0.003 0.000 0.641 108 G HN 1.015 nan 8.290 nan 0.000 0.527 109 G N -0.199 108.490 108.800 -0.186 0.000 2.365 109 G HA2 0.518 4.472 3.960 -0.011 0.000 0.249 109 G HA3 0.518 4.472 3.960 -0.011 0.000 0.249 109 G C 0.273 175.152 174.900 -0.035 0.000 1.288 109 G CA 0.335 45.329 45.100 -0.177 0.000 0.887 109 G HN 0.963 nan 8.290 nan 0.000 0.524 110 V N 3.368 123.279 119.914 -0.005 0.000 2.313 110 V HA 0.287 4.400 4.120 -0.011 0.000 0.252 110 V C 0.353 176.601 176.094 0.256 0.000 1.112 110 V CA 0.035 62.380 62.300 0.074 0.000 0.984 110 V CB -0.111 31.703 31.823 -0.016 0.000 1.157 110 V HN 0.744 nan 8.190 nan 0.000 0.493 111 T N 6.901 121.633 114.554 0.296 0.000 2.886 111 T HA 0.428 4.772 4.350 -0.011 0.000 0.292 111 T C -2.738 172.003 174.700 0.070 0.000 1.012 111 T CA -1.393 60.813 62.100 0.176 0.000 0.982 111 T CB 2.292 71.293 68.868 0.220 0.000 1.018 111 T HN 0.229 nan 8.240 nan 0.000 0.451 112 P HA 0.039 nan 4.420 nan 0.000 0.266 112 P C 0.712 177.903 177.300 -0.181 0.000 1.193 112 P CA -0.063 62.778 63.100 -0.433 0.000 0.770 112 P CB 0.563 31.962 31.700 -0.501 0.000 0.836 113 D N 2.208 122.467 120.400 -0.236 0.000 2.149 113 D HA -0.236 4.397 4.640 -0.011 0.000 0.198 113 D C 0.782 176.865 176.300 -0.362 0.000 0.990 113 D CA 1.666 55.343 54.000 -0.538 0.000 0.839 113 D CB -0.846 39.452 40.800 -0.836 0.000 0.948 113 D HN 0.434 nan 8.370 nan 0.000 0.460 114 D N -0.353 119.856 120.400 -0.319 0.000 2.349 114 D HA -0.003 4.630 4.640 -0.011 0.000 0.224 114 D C 0.850 176.813 176.300 -0.562 0.000 1.029 114 D CA 0.155 53.963 54.000 -0.320 0.000 0.879 114 D CB -0.094 40.556 40.800 -0.249 0.000 0.906 114 D HN 0.137 nan 8.370 nan 0.000 0.528 115 S N -0.170 115.137 115.700 -0.655 0.000 2.578 115 S HA 0.022 4.485 4.470 -0.011 0.000 0.231 115 S C 0.800 175.004 174.600 -0.659 0.000 0.994 115 S CA -0.338 57.137 58.200 -1.208 0.000 0.956 115 S CB 0.464 63.241 63.200 -0.705 0.000 0.870 115 S HN 0.123 nan 8.310 nan 0.000 0.494 116 D N 1.617 121.891 120.400 -0.210 0.000 2.348 116 D HA 0.164 4.798 4.640 -0.011 0.000 0.211 116 D C 1.167 177.695 176.300 0.380 0.000 0.998 116 D CA 0.822 54.947 54.000 0.209 0.000 0.873 116 D CB 0.009 41.011 40.800 0.338 0.000 0.925 116 D HN 0.395 nan 8.370 nan 0.000 0.524 117 G N 0.407 109.410 108.800 0.338 0.000 2.303 117 G HA2 -0.312 3.642 3.960 -0.011 0.000 0.260 117 G HA3 -0.312 3.642 3.960 -0.011 0.000 0.260 117 G C -0.160 174.854 174.900 0.191 0.000 1.106 117 G CA -0.077 45.281 45.100 0.429 0.000 0.900 117 G HN 0.377 nan 8.290 nan 0.000 0.495 118 Y N 0.498 120.829 120.300 0.052 0.000 2.712 118 Y HA 0.296 4.839 4.550 -0.010 0.000 0.333 118 Y C -0.499 175.415 175.900 0.024 0.000 1.225 118 Y CA -0.400 57.674 58.100 -0.043 0.000 1.499 118 Y CB 0.877 39.325 38.460 -0.020 0.000 1.288 118 Y HN 0.137 nan 8.280 nan 0.000 0.575 119 P HA -0.177 nan 4.420 nan 0.000 0.219 119 P C 0.149 177.504 177.300 0.092 0.000 1.146 119 P CA 1.870 64.830 63.100 -0.234 0.000 0.808 119 P CB 0.250 31.574 31.700 -0.627 0.000 0.779 120 E N -1.363 118.936 120.200 0.165 0.000 2.444 120 E HA 0.238 4.582 4.350 -0.011 0.000 0.191 120 E C 0.924 177.742 176.600 0.362 0.000 1.041 120 E CA -0.192 56.479 56.400 0.453 0.000 0.883 120 E CB 0.039 30.129 29.700 0.649 0.000 1.024 120 E HN 0.116 nan 8.360 nan 0.000 0.470 121 A N 1.464 124.538 122.820 0.423 0.000 2.462 121 A HA 0.079 4.392 4.320 -0.011 0.000 0.261 121 A C 0.449 178.335 177.584 0.503 0.000 1.323 121 A CA -0.752 51.533 52.037 0.412 0.000 0.913 121 A CB -0.478 18.780 19.000 0.430 0.000 1.028 121 A HN 0.357 nan 8.150 nan 0.000 0.511 122 W N -0.536 121.018 121.300 0.422 0.000 2.034 122 W HA 0.478 5.132 4.660 -0.010 0.000 0.357 122 W C -0.710 176.060 176.519 0.420 0.000 1.326 122 W CA -0.330 57.167 57.345 0.254 0.000 1.318 122 W CB -0.393 29.094 29.460 0.045 0.000 1.193 122 W HN 0.305 nan 8.180 nan 0.000 0.620 123 F N -0.254 120.118 119.950 0.704 0.000 2.619 123 F HA 0.551 5.072 4.527 -0.011 0.000 0.308 123 F C -0.218 175.786 175.800 0.339 0.000 1.097 123 F CA -1.362 56.926 58.000 0.480 0.000 0.953 123 F CB 0.607 39.855 39.000 0.413 0.000 1.287 123 F HN 0.421 nan 8.300 nan 0.000 0.446 124 S N 0.475 116.412 115.700 0.395 0.000 2.694 124 S HA 0.397 4.861 4.470 -0.011 0.000 0.278 124 S C -0.263 174.389 174.600 0.087 0.000 1.152 124 S CA -0.997 57.292 58.200 0.149 0.000 1.010 124 S CB 0.858 64.140 63.200 0.137 0.000 1.104 124 S HN 0.952 nan 8.310 nan 0.000 0.547 125 K N 0.550 120.943 120.400 -0.013 0.000 2.530 125 K HA -0.070 4.244 4.320 -0.011 0.000 0.280 125 K C -0.602 175.966 176.600 -0.054 0.000 1.004 125 K CA 0.920 57.171 56.287 -0.061 0.000 1.071 125 K CB -0.497 31.961 32.500 -0.070 0.000 0.876 125 K HN 0.599 nan 8.250 nan 0.000 0.487 126 D N 3.832 124.147 120.400 -0.142 0.000 2.983 126 D HA -0.245 4.388 4.640 -0.011 0.000 0.225 126 D C -0.321 175.993 176.300 0.023 0.000 1.174 126 D CA 1.459 55.402 54.000 -0.095 0.000 0.831 126 D CB -1.392 39.419 40.800 0.017 0.000 1.104 126 D HN 0.713 nan 8.370 nan 0.000 0.421 127 F N -1.739 118.272 119.950 0.101 0.000 3.084 127 F HA -0.284 4.237 4.527 -0.011 0.000 0.286 127 F C 1.680 177.460 175.800 -0.033 0.000 0.855 127 F CA 1.163 59.167 58.000 0.006 0.000 1.091 127 F CB -2.211 36.711 39.000 -0.129 0.000 1.177 127 F HN 0.262 nan 8.300 nan 0.000 0.542 128 E N 0.219 120.498 120.200 0.131 0.000 2.051 128 E HA -0.161 4.182 4.350 -0.011 0.000 0.192 128 E C 0.780 177.429 176.600 0.082 0.000 0.991 128 E CA 1.477 57.931 56.400 0.090 0.000 0.799 128 E CB 0.181 29.924 29.700 0.073 0.000 0.748 128 E HN 0.653 nan 8.360 nan 0.000 0.449 129 Q N 0.098 119.979 119.800 0.135 0.000 2.345 129 Q HA 0.322 4.656 4.340 -0.011 0.000 0.268 129 Q C -1.068 175.013 176.000 0.136 0.000 1.054 129 Q CA -0.563 55.335 55.803 0.159 0.000 0.835 129 Q CB 2.265 31.174 28.738 0.284 0.000 1.339 129 Q HN 0.123 nan 8.270 nan 0.000 0.447 130 T N -2.176 112.291 114.554 -0.146 0.000 2.909 130 T HA 0.684 5.028 4.350 -0.011 0.000 0.299 130 T C 0.205 174.353 174.700 -0.920 0.000 1.073 130 T CA -0.835 60.965 62.100 -0.501 0.000 0.999 130 T CB 1.534 69.924 68.868 -0.796 0.000 1.098 130 T HN 0.629 nan 8.240 nan 0.000 0.477 131 G N 1.580 109.466 108.800 -1.522 0.000 2.606 131 G HA2 0.463 4.417 3.960 -0.011 0.000 0.252 131 G HA3 0.463 4.417 3.960 -0.011 0.000 0.252 131 G C -1.139 173.547 174.900 -0.357 0.000 1.206 131 G CA -1.520 42.738 45.100 -1.403 0.000 0.861 131 G HN 0.599 nan 8.290 nan 0.000 0.561 132 P HA -0.100 nan 4.420 nan 0.000 0.225 132 P C 0.239 177.467 177.300 -0.120 0.000 1.148 132 P CA 1.244 64.320 63.100 -0.039 0.000 0.779 132 P CB 0.114 31.848 31.700 0.056 0.000 0.780 133 Y N -2.422 117.925 120.300 0.079 0.000 2.507 133 Y HA 0.268 4.811 4.550 -0.011 0.000 0.254 133 Y C 0.984 176.935 175.900 0.085 0.000 1.171 133 Y CA -0.976 57.165 58.100 0.068 0.000 1.238 133 Y CB -0.446 38.071 38.460 0.096 0.000 1.148 133 Y HN -0.200 nan 8.280 nan 0.000 0.525 134 F N 1.943 121.934 119.950 0.068 0.000 2.578 134 F HA 0.097 4.618 4.527 -0.011 0.000 0.376 134 F C 0.954 176.770 175.800 0.026 0.000 1.085 134 F CA 0.536 58.582 58.000 0.077 0.000 1.260 134 F CB 0.721 39.736 39.000 0.027 0.000 1.095 134 F HN -0.063 nan 8.300 nan 0.000 0.573 135 K N 4.407 124.580 120.400 -0.378 0.000 2.504 135 K HA 0.161 4.474 4.320 -0.011 0.000 0.203 135 K C -0.502 175.862 176.600 -0.393 0.000 1.350 135 K CA -0.124 56.022 56.287 -0.235 0.000 0.953 135 K CB 0.837 33.235 32.500 -0.170 0.000 1.243 135 K HN 0.669 nan 8.250 nan 0.000 0.534 136 R N -0.103 119.901 120.500 -0.827 0.000 2.643 136 R HA 0.330 4.663 4.340 -0.011 0.000 0.269 136 R C -0.325 175.654 176.300 -0.535 0.000 1.037 136 R CA -0.683 55.133 56.100 -0.473 0.000 0.894 136 R CB 1.213 31.398 30.300 -0.193 0.000 1.238 136 R HN -0.164 nan 8.270 nan 0.000 0.459 137 E N 0.741 120.736 120.200 -0.342 0.000 2.122 137 E HA 0.028 4.371 4.350 -0.011 0.000 0.190 137 E C -0.026 176.495 176.600 -0.132 0.000 0.977 137 E CA 0.749 56.859 56.400 -0.483 0.000 0.820 137 E CB 0.447 29.664 29.700 -0.804 0.000 0.770 137 E HN 0.286 nan 8.360 nan 0.000 0.462 138 V N 2.617 122.534 119.914 0.005 0.000 2.333 138 V HA 0.122 4.236 4.120 -0.011 0.000 0.274 138 V C -0.578 175.698 176.094 0.303 0.000 1.028 138 V CA -0.666 61.723 62.300 0.149 0.000 0.851 138 V CB -0.001 31.923 31.823 0.168 0.000 1.000 138 V HN 0.065 nan 8.190 nan 0.000 0.456 139 Y N 3.264 123.574 120.300 0.017 0.000 2.336 139 Y HA 0.297 4.841 4.550 -0.011 0.000 0.331 139 Y C 0.619 176.326 175.900 -0.322 0.000 1.211 139 Y CA -0.812 57.207 58.100 -0.135 0.000 1.346 139 Y CB 0.445 38.861 38.460 -0.074 0.000 1.271 139 Y HN 0.623 nan 8.280 nan 0.000 0.538 140 H N 4.122 122.899 119.070 -0.488 0.000 2.551 140 H HA 0.294 4.844 4.556 -0.011 0.000 0.321 140 H C -1.664 173.289 175.328 -0.625 0.000 1.028 140 H CA -0.720 54.908 56.048 -0.700 0.000 1.215 140 H CB 0.504 29.974 29.762 -0.486 0.000 1.414 140 H HN 0.520 nan 8.280 nan 0.000 0.480 141 Y N 6.420 126.552 120.300 -0.280 0.000 2.712 141 Y HA 0.238 4.781 4.550 -0.011 0.000 0.328 141 Y C -1.998 173.738 175.900 -0.273 0.000 0.995 141 Y CA -3.011 54.955 58.100 -0.224 0.000 1.283 141 Y CB 1.254 39.709 38.460 -0.008 0.000 1.092 141 Y HN 0.670 nan 8.280 nan 0.000 0.519 142 P HA -0.083 nan 4.420 nan 0.000 0.226 142 P C -0.231 177.084 177.300 0.025 0.000 1.153 142 P CA 0.855 63.858 63.100 -0.161 0.000 0.777 142 P CB 0.297 31.896 31.700 -0.168 0.000 0.794 143 N N -0.996 117.744 118.700 0.066 0.000 2.735 143 N HA -0.195 4.538 4.740 -0.011 0.000 0.248 143 N C -0.560 174.976 175.510 0.043 0.000 1.083 143 N CA 0.751 53.850 53.050 0.083 0.000 0.703 143 N CB -1.983 36.582 38.487 0.130 0.000 1.005 143 N HN 0.477 nan 8.380 nan 0.000 0.550 144 Q N 0.718 120.534 119.800 0.026 0.000 3.006 144 Q HA 0.155 4.489 4.340 -0.011 0.000 0.260 144 Q C 0.517 176.483 176.000 -0.057 0.000 1.356 144 Q CA 0.053 55.851 55.803 -0.008 0.000 1.070 144 Q CB 0.368 29.104 28.738 -0.003 0.000 1.507 144 Q HN 0.497 nan 8.270 nan 0.000 0.568 145 Q N -0.374 119.392 119.800 -0.056 0.000 2.756 145 Q HA 0.406 4.739 4.340 -0.011 0.000 0.295 145 Q C -1.107 174.842 176.000 -0.085 0.000 0.903 145 Q CA -1.158 54.584 55.803 -0.101 0.000 0.768 145 Q CB 1.112 29.789 28.738 -0.103 0.000 1.472 145 Q HN 0.206 nan 8.270 nan 0.000 0.416 146 R N 0.278 120.703 120.500 -0.126 0.000 2.698 146 R HA 0.254 4.588 4.340 -0.011 0.000 0.266 146 R C 0.617 176.886 176.300 -0.052 0.000 1.026 146 R CA 0.642 56.687 56.100 -0.093 0.000 1.102 146 R CB 0.050 30.272 30.300 -0.130 0.000 0.978 146 R HN 0.743 nan 8.270 nan 0.000 0.436 147 G N 0.580 109.365 108.800 -0.026 0.000 2.265 147 G HA2 0.335 4.289 3.960 -0.011 0.000 0.240 147 G HA3 0.335 4.289 3.960 -0.011 0.000 0.240 147 G C -0.514 174.369 174.900 -0.027 0.000 1.270 147 G CA 0.307 45.396 45.100 -0.019 0.000 0.901 147 G HN 0.699 nan 8.290 nan 0.000 0.507 148 A N 1.895 124.695 122.820 -0.034 0.000 2.566 148 A HA 0.593 4.907 4.320 -0.011 0.000 0.290 148 A C -0.735 176.843 177.584 -0.009 0.000 1.071 148 A CA -0.845 51.179 52.037 -0.021 0.000 0.658 148 A CB 0.597 19.588 19.000 -0.015 0.000 1.285 148 A HN 0.778 nan 8.150 nan 0.000 0.427 149 I N 1.221 121.797 120.570 0.010 0.000 2.337 149 I HA 0.372 4.535 4.170 -0.011 0.000 0.291 149 I C -0.637 175.546 176.117 0.110 0.000 1.046 149 I CA -0.140 61.187 61.300 0.044 0.000 1.324 149 I CB 0.411 38.426 38.000 0.025 0.000 1.409 149 I HN 0.429 nan 8.210 nan 0.000 0.494 150 L N 6.975 128.306 121.223 0.180 0.000 2.298 150 L HA 0.640 4.974 4.340 -0.011 0.000 0.268 150 L C -0.635 176.459 176.870 0.373 0.000 1.010 150 L CA -0.420 54.562 54.840 0.238 0.000 0.812 150 L CB 1.270 43.398 42.059 0.116 0.000 1.331 150 L HN 0.596 nan 8.230 nan 0.000 0.450 151 W N 0.586 121.909 121.300 0.039 0.000 3.213 151 W HA 0.535 5.189 4.660 -0.010 0.000 0.318 151 W C -2.092 174.463 176.519 0.059 0.000 1.248 151 W CA -1.450 55.917 57.345 0.037 0.000 1.187 151 W CB 0.379 29.815 29.460 -0.040 0.000 1.403 151 W HN 0.538 nan 8.180 nan 0.000 0.556 152 Y N 0.740 121.011 120.300 -0.047 0.000 2.468 152 Y HA 0.798 5.342 4.550 -0.010 0.000 0.342 152 Y C -0.636 175.141 175.900 -0.205 0.000 1.021 152 Y CA -1.156 56.724 58.100 -0.367 0.000 1.079 152 Y CB 1.596 39.815 38.460 -0.402 0.000 1.226 152 Y HN 0.700 nan 8.280 nan 0.000 0.460 153 H N -1.304 117.647 119.070 -0.200 0.000 3.003 153 H HA 0.401 4.951 4.556 -0.010 0.000 0.327 153 H C -1.982 173.405 175.328 0.098 0.000 1.353 153 H CA -1.275 54.759 56.048 -0.024 0.000 1.142 153 H CB 1.121 30.725 29.762 -0.263 0.000 1.864 153 H HN 0.731 nan 8.280 nan 0.000 0.529 154 D N -0.529 120.064 120.400 0.321 0.000 2.399 154 D HA 0.063 4.697 4.640 -0.011 0.000 0.241 154 D C 0.041 176.470 176.300 0.215 0.000 1.133 154 D CA 0.323 54.447 54.000 0.207 0.000 0.890 154 D CB 0.475 41.359 40.800 0.140 0.000 1.201 154 D HN 0.687 nan 8.370 nan 0.000 0.432 155 H N 1.825 120.926 119.070 0.052 0.000 2.865 155 H HA 0.327 4.877 4.556 -0.010 0.000 0.247 155 H C -0.849 174.428 175.328 -0.085 0.000 1.181 155 H CA -0.319 55.726 56.048 -0.004 0.000 0.975 155 H CB 0.249 30.010 29.762 -0.001 0.000 1.899 155 H HN 0.439 nan 8.280 nan 0.000 0.651 156 A N 1.484 124.325 122.820 0.035 0.000 2.488 156 A HA 0.166 4.479 4.320 -0.011 0.000 0.249 156 A C 0.745 178.235 177.584 -0.156 0.000 1.083 156 A CA -0.350 51.674 52.037 -0.021 0.000 0.768 156 A CB -0.137 18.813 19.000 -0.083 0.000 1.017 156 A HN 0.504 nan 8.150 nan 0.000 0.496 157 M N 3.596 123.093 119.600 -0.171 0.000 2.323 157 M HA 0.239 4.713 4.480 -0.011 0.000 0.386 157 M C 1.067 177.117 176.300 -0.416 0.000 1.525 157 M CA 1.927 57.021 55.300 -0.343 0.000 0.914 157 M CB -0.820 31.612 32.600 -0.281 0.000 2.042 157 M HN 2.220 nan 8.290 nan 0.000 0.483 158 A N 3.734 126.325 122.820 -0.381 0.000 3.413 158 A HA -0.220 4.094 4.320 -0.011 0.000 0.268 158 A C 0.687 178.086 177.584 -0.308 0.000 1.128 158 A CA 1.714 53.559 52.037 -0.320 0.000 1.062 158 A CB -2.286 16.513 19.000 -0.335 0.000 1.121 158 A HN 0.840 nan 8.150 nan 0.000 0.895 159 L N -1.873 119.173 121.223 -0.295 0.000 3.217 159 L HA 0.105 4.439 4.340 -0.011 0.000 0.288 159 L C 1.999 178.727 176.870 -0.236 0.000 1.202 159 L CA 0.675 55.351 54.840 -0.274 0.000 1.027 159 L CB 0.216 42.141 42.059 -0.224 0.000 1.427 159 L HN 0.336 nan 8.230 nan 0.000 0.600 160 T N 0.841 115.256 114.554 -0.231 0.000 2.684 160 T HA -0.220 4.123 4.350 -0.011 0.000 0.267 160 T C 1.980 176.560 174.700 -0.200 0.000 1.036 160 T CA 2.020 64.000 62.100 -0.201 0.000 1.148 160 T CB -0.189 68.510 68.868 -0.282 0.000 0.863 160 T HN 0.451 nan 8.240 nan 0.000 0.436 161 R N 1.294 121.648 120.500 -0.243 0.000 2.127 161 R HA -0.024 4.309 4.340 -0.011 0.000 0.238 161 R C 2.200 178.228 176.300 -0.452 0.000 1.134 161 R CA 1.380 57.318 56.100 -0.270 0.000 0.975 161 R CB -0.774 29.386 30.300 -0.232 0.000 0.865 161 R HN 0.362 nan 8.270 nan 0.000 0.447 162 L N 0.688 121.597 121.223 -0.524 0.000 2.102 162 L HA -0.006 4.328 4.340 -0.011 0.000 0.202 162 L C 1.877 178.523 176.870 -0.374 0.000 1.076 162 L CA 0.809 55.234 54.840 -0.692 0.000 0.761 162 L CB -0.560 40.986 42.059 -0.855 0.000 0.921 162 L HN 0.169 nan 8.230 nan 0.000 0.444 163 N N 0.036 118.647 118.700 -0.149 0.000 2.188 163 N HA -0.124 4.609 4.740 -0.011 0.000 0.184 163 N C 1.871 177.382 175.510 0.002 0.000 1.018 163 N CA 1.036 54.103 53.050 0.029 0.000 0.858 163 N CB -0.394 38.151 38.487 0.096 0.000 0.989 163 N HN 0.075 nan 8.380 nan 0.000 0.426 164 V N 0.333 120.235 119.914 -0.020 0.000 2.323 164 V HA -0.208 3.906 4.120 -0.011 0.000 0.244 164 V C 1.963 178.049 176.094 -0.014 0.000 1.041 164 V CA 1.199 63.523 62.300 0.040 0.000 1.025 164 V CB -0.701 31.160 31.823 0.063 0.000 0.656 164 V HN 0.228 nan 8.190 nan 0.000 0.451 165 Y N 1.463 121.618 120.300 -0.241 0.000 2.207 165 Y HA -0.255 4.288 4.550 -0.012 0.000 0.287 165 Y C 2.367 178.064 175.900 -0.337 0.000 1.156 165 Y CA 1.390 59.298 58.100 -0.319 0.000 1.182 165 Y CB -0.428 37.697 38.460 -0.560 0.000 0.979 165 Y HN 0.178 nan 8.280 nan 0.000 0.521 166 A N -0.771 121.884 122.820 -0.275 0.000 2.070 166 A HA 0.126 4.440 4.320 -0.011 0.000 0.220 166 A C 1.959 179.379 177.584 -0.272 0.000 1.159 166 A CA 1.593 53.469 52.037 -0.268 0.000 0.656 166 A CB -1.091 17.684 19.000 -0.375 0.000 0.800 166 A HN 0.908 nan 8.150 nan 0.000 0.453 167 G N -2.321 106.318 108.800 -0.269 0.000 2.321 167 G HA2 -0.063 3.891 3.960 -0.011 0.000 0.174 167 G HA3 -0.063 3.891 3.960 -0.011 0.000 0.174 167 G C 0.050 174.997 174.900 0.079 0.000 1.008 167 G CA -0.134 44.765 45.100 -0.335 0.000 0.739 167 G HN 0.302 nan 8.290 nan 0.000 0.502 168 L N 2.213 123.462 121.223 0.043 0.000 2.384 168 L HA 0.515 4.849 4.340 -0.011 0.000 0.258 168 L C 0.530 177.620 176.870 0.367 0.000 1.266 168 L CA -0.518 54.301 54.840 -0.034 0.000 1.162 168 L CB 0.296 42.221 42.059 -0.224 0.000 1.375 168 L HN 0.274 nan 8.230 nan 0.000 0.420 169 V N -1.481 118.701 119.914 0.447 0.000 2.971 169 V HA 1.069 5.183 4.120 -0.011 0.000 0.309 169 V C -0.193 175.973 176.094 0.120 0.000 1.130 169 V CA -0.428 62.101 62.300 0.381 0.000 0.964 169 V CB 1.820 33.918 31.823 0.459 0.000 1.029 169 V HN 0.386 nan 8.190 nan 0.000 0.427 170 G N 0.855 109.428 108.800 -0.378 0.000 2.646 170 G HA2 0.875 4.829 3.960 -0.011 0.000 0.291 170 G HA3 0.875 4.829 3.960 -0.011 0.000 0.291 170 G C -1.010 173.658 174.900 -0.386 0.000 1.445 170 G CA -0.293 44.460 45.100 -0.578 0.000 0.814 170 G HN 1.667 nan 8.290 nan 0.000 0.495 171 A N -0.407 122.413 122.820 0.000 0.000 2.303 171 A HA 0.776 5.089 4.320 -0.011 0.000 0.317 171 A C -1.504 176.297 177.584 0.362 0.000 1.149 171 A CA -0.568 51.578 52.037 0.182 0.000 0.822 171 A CB 1.188 20.253 19.000 0.109 0.000 1.131 171 A HN 1.415 nan 8.150 nan 0.000 0.493 172 Y N 2.949 123.362 120.300 0.188 0.000 2.331 172 Y HA 0.528 5.072 4.550 -0.011 0.000 0.326 172 Y C -1.216 174.690 175.900 0.009 0.000 1.020 172 Y CA -1.095 57.076 58.100 0.118 0.000 1.136 172 Y CB 1.160 39.695 38.460 0.125 0.000 1.157 172 Y HN 0.494 nan 8.280 nan 0.000 0.444 173 I N 7.809 128.288 120.570 -0.151 0.000 2.378 173 I HA 0.366 4.529 4.170 -0.011 0.000 0.291 173 I C -0.306 175.579 176.117 -0.386 0.000 0.992 173 I CA -0.882 60.287 61.300 -0.219 0.000 1.154 173 I CB 1.468 39.292 38.000 -0.293 0.000 1.315 173 I HN 0.600 nan 8.210 nan 0.000 0.448 174 I N 5.790 126.221 120.570 -0.231 0.000 2.315 174 I HA 0.212 4.375 4.170 -0.011 0.000 0.291 174 I C 0.009 175.974 176.117 -0.254 0.000 1.006 174 I CA -0.468 60.725 61.300 -0.178 0.000 1.265 174 I CB 0.571 38.572 38.000 0.002 0.000 1.387 174 I HN 0.374 nan 8.210 nan 0.000 0.475 175 H N 4.671 123.739 119.070 -0.004 0.000 2.556 175 H HA 0.205 4.754 4.556 -0.011 0.000 0.310 175 H C -0.797 174.533 175.328 0.003 0.000 1.057 175 H CA -0.592 55.455 56.048 -0.002 0.000 1.264 175 H CB 1.533 31.290 29.762 -0.008 0.000 1.404 175 H HN 0.468 nan 8.280 nan 0.000 0.462 176 D N 5.399 125.863 120.400 0.107 0.000 2.359 176 D HA 0.107 4.740 4.640 -0.011 0.000 0.230 176 D C -1.494 174.842 176.300 0.060 0.000 1.118 176 D CA -2.350 51.688 54.000 0.064 0.000 0.844 176 D CB 1.645 42.465 40.800 0.033 0.000 1.059 176 D HN 0.213 nan 8.370 nan 0.000 0.493 177 P HA -0.168 nan 4.420 nan 0.000 0.220 177 P C 0.904 178.218 177.300 0.022 0.000 1.144 177 P CA 0.741 63.860 63.100 0.030 0.000 0.800 177 P CB 0.404 32.119 31.700 0.024 0.000 0.772 178 K N 0.383 120.797 120.400 0.023 0.000 2.283 178 K HA -0.096 4.218 4.320 -0.011 0.000 0.202 178 K C 1.784 178.396 176.600 0.020 0.000 1.048 178 K CA 0.977 57.276 56.287 0.019 0.000 0.948 178 K CB -0.423 32.087 32.500 0.017 0.000 0.742 178 K HN 0.414 nan 8.250 nan 0.000 0.458 179 E N 0.206 120.421 120.200 0.025 0.000 2.435 179 E HA -0.059 4.284 4.350 -0.011 0.000 0.195 179 E C 1.548 178.160 176.600 0.020 0.000 1.029 179 E CA 0.150 56.565 56.400 0.025 0.000 0.865 179 E CB 0.159 29.878 29.700 0.032 0.000 0.833 179 E HN 0.005 nan 8.360 nan 0.000 0.510 180 K N 1.667 122.076 120.400 0.016 0.000 2.211 180 K HA -0.163 4.150 4.320 -0.011 0.000 0.204 180 K C 1.987 178.588 176.600 0.002 0.000 1.047 180 K CA 1.051 57.341 56.287 0.004 0.000 0.935 180 K CB -0.046 32.452 32.500 -0.004 0.000 0.728 180 K HN 0.111 nan 8.250 nan 0.000 0.452 181 R N 0.214 120.718 120.500 0.006 0.000 2.193 181 R HA -0.095 4.239 4.340 -0.011 0.000 0.229 181 R C 1.627 177.931 176.300 0.008 0.000 1.110 181 R CA 1.262 57.366 56.100 0.007 0.000 0.988 181 R CB -0.584 29.722 30.300 0.010 0.000 0.871 181 R HN 0.178 nan 8.270 nan 0.000 0.458 182 L N 0.900 122.129 121.223 0.009 0.000 2.376 182 L HA 0.043 4.377 4.340 -0.011 0.000 0.219 182 L C 0.533 177.401 176.870 -0.003 0.000 1.133 182 L CA 0.709 55.554 54.840 0.008 0.000 0.816 182 L CB -0.314 41.751 42.059 0.010 0.000 0.933 182 L HN 0.196 nan 8.230 nan 0.000 0.449 183 K N 0.374 120.770 120.400 -0.007 0.000 3.071 183 K HA -0.192 4.121 4.320 -0.011 0.000 0.265 183 K C -0.136 176.450 176.600 -0.025 0.000 1.060 183 K CA 0.211 56.487 56.287 -0.017 0.000 0.767 183 K CB -2.021 30.467 32.500 -0.021 0.000 1.241 183 K HN 0.276 nan 8.250 nan 0.000 0.486 184 L N 0.625 121.838 121.223 -0.018 0.000 2.483 184 L HA 0.084 4.417 4.340 -0.011 0.000 0.275 184 L C -1.588 175.264 176.870 -0.030 0.000 1.220 184 L CA -1.650 53.177 54.840 -0.022 0.000 0.833 184 L CB -0.173 41.881 42.059 -0.009 0.000 1.102 184 L HN -0.109 nan 8.230 nan 0.000 0.490 185 P HA 0.005 nan 4.420 nan 0.000 0.262 185 P C -0.841 176.451 177.300 -0.013 0.000 1.182 185 P CA 0.149 63.216 63.100 -0.055 0.000 0.761 185 P CB 0.654 32.300 31.700 -0.090 0.000 0.795 186 S N 1.266 116.979 115.700 0.021 0.000 2.704 186 S HA 0.642 5.105 4.470 -0.011 0.000 0.296 186 S C -0.323 174.288 174.600 0.019 0.000 1.138 186 S CA -0.623 57.584 58.200 0.013 0.000 0.875 186 S CB 1.383 64.576 63.200 -0.012 0.000 1.151 186 S HN 0.440 nan 8.310 nan 0.000 0.500 187 D N 0.960 121.340 120.400 -0.033 0.000 3.845 187 D HA -0.286 4.347 4.640 -0.011 0.000 0.144 187 D C 0.994 177.201 176.300 -0.155 0.000 0.889 187 D CA 1.581 55.536 54.000 -0.074 0.000 1.096 187 D CB -1.185 39.581 40.800 -0.057 0.000 0.515 187 D HN 0.872 nan 8.370 nan 0.000 0.525 188 E N 0.337 120.338 120.200 -0.333 0.000 2.265 188 E HA -0.185 4.159 4.350 -0.011 0.000 0.196 188 E C 1.268 177.481 176.600 -0.645 0.000 0.996 188 E CA 0.992 57.073 56.400 -0.532 0.000 0.832 188 E CB -0.153 29.097 29.700 -0.751 0.000 0.756 188 E HN 0.500 nan 8.360 nan 0.000 0.491 189 Y N -0.020 120.182 120.300 -0.164 0.000 2.532 189 Y HA 0.230 4.774 4.550 -0.011 0.000 0.283 189 Y C -0.204 175.556 175.900 -0.234 0.000 1.181 189 Y CA -0.288 57.573 58.100 -0.399 0.000 1.256 189 Y CB 0.401 38.499 38.460 -0.603 0.000 1.112 189 Y HN -0.095 nan 8.280 nan 0.000 0.521 190 D N 0.614 120.979 120.400 -0.059 0.000 2.473 190 D HA 0.429 5.063 4.640 -0.011 0.000 0.253 190 D C -1.505 174.802 176.300 0.011 0.000 1.233 190 D CA -0.314 53.665 54.000 -0.034 0.000 0.908 190 D CB 1.204 42.009 40.800 0.009 0.000 1.170 190 D HN -0.152 nan 8.370 nan 0.000 0.558 191 V N 5.451 125.384 119.914 0.031 0.000 2.483 191 V HA 0.491 4.604 4.120 -0.011 0.000 0.297 191 V C -2.215 174.021 176.094 0.237 0.000 1.027 191 V CA -1.758 60.636 62.300 0.158 0.000 0.855 191 V CB 1.965 33.963 31.823 0.290 0.000 0.995 191 V HN 0.445 nan 8.190 nan 0.000 0.424 192 P HA 0.374 nan 4.420 nan 0.000 0.275 192 P C -0.945 176.425 177.300 0.117 0.000 1.227 192 P CA -0.127 63.046 63.100 0.121 0.000 0.781 192 P CB 0.612 32.349 31.700 0.061 0.000 0.906 193 L N 3.454 124.721 121.223 0.073 0.000 2.401 193 L HA 0.357 4.691 4.340 -0.011 0.000 0.263 193 L C -0.602 176.204 176.870 -0.106 0.000 1.004 193 L CA -0.663 54.169 54.840 -0.014 0.000 0.881 193 L CB 0.814 42.865 42.059 -0.014 0.000 1.219 193 L HN 0.163 nan 8.230 nan 0.000 0.441 194 L N 4.776 125.914 121.223 -0.142 0.000 2.261 194 L HA 0.423 4.756 4.340 -0.011 0.000 0.289 194 L C -0.022 176.718 176.870 -0.217 0.000 1.059 194 L CA 0.216 54.937 54.840 -0.199 0.000 0.816 194 L CB 0.886 42.839 42.059 -0.176 0.000 1.191 194 L HN 0.421 nan 8.230 nan 0.000 0.431 195 I N 3.204 123.620 120.570 -0.256 0.000 2.321 195 I HA 0.414 4.578 4.170 -0.011 0.000 0.291 195 I C 0.011 176.045 176.117 -0.137 0.000 0.998 195 I CA -0.278 60.856 61.300 -0.276 0.000 1.227 195 I CB 1.258 38.938 38.000 -0.533 0.000 1.368 195 I HN 0.589 nan 8.210 nan 0.000 0.466 196 T N 1.149 115.681 114.554 -0.037 0.000 2.937 196 T HA 0.371 4.714 4.350 -0.011 0.000 0.297 196 T C -0.806 173.977 174.700 0.139 0.000 0.991 196 T CA -1.058 61.102 62.100 0.100 0.000 0.990 196 T CB 1.575 70.535 68.868 0.155 0.000 0.991 196 T HN 0.539 nan 8.240 nan 0.000 0.440 197 D N 2.826 123.374 120.400 0.247 0.000 2.255 197 D HA 0.480 5.113 4.640 -0.011 0.000 0.249 197 D C -0.170 176.326 176.300 0.327 0.000 1.078 197 D CA -0.718 53.422 54.000 0.233 0.000 0.896 197 D CB 1.021 41.956 40.800 0.225 0.000 1.194 197 D HN 0.390 nan 8.370 nan 0.000 0.429 198 R N 1.001 121.644 120.500 0.237 0.000 2.740 198 R HA 0.544 4.877 4.340 -0.011 0.000 0.273 198 R C -0.797 175.703 176.300 0.333 0.000 0.998 198 R CA -0.749 55.541 56.100 0.315 0.000 0.900 198 R CB 1.963 32.285 30.300 0.036 0.000 1.223 198 R HN 0.499 nan 8.270 nan 0.000 0.466 199 T N 2.563 117.445 114.554 0.546 0.000 2.779 199 T HA 0.628 4.972 4.350 -0.011 0.000 0.280 199 T C 0.166 175.061 174.700 0.324 0.000 0.987 199 T CA -0.432 61.896 62.100 0.381 0.000 0.966 199 T CB 0.930 70.098 68.868 0.501 0.000 0.933 199 T HN 0.314 nan 8.240 nan 0.000 0.442 200 I N 3.426 124.092 120.570 0.159 0.000 2.466 200 I HA 0.350 4.514 4.170 -0.011 0.000 0.289 200 I C 0.071 176.234 176.117 0.077 0.000 1.026 200 I CA -1.109 60.261 61.300 0.116 0.000 1.078 200 I CB 1.696 39.720 38.000 0.040 0.000 1.249 200 I HN 0.456 nan 8.210 nan 0.000 0.429 201 N N 4.777 123.536 118.700 0.099 0.000 2.444 201 N HA 0.065 4.798 4.740 -0.011 0.000 0.255 201 N C 0.968 176.493 175.510 0.026 0.000 1.255 201 N CA -0.226 52.856 53.050 0.054 0.000 0.933 201 N CB 1.025 39.564 38.487 0.087 0.000 1.143 201 N HN 0.555 nan 8.380 nan 0.000 0.453 202 E N 0.656 120.861 120.200 0.007 0.000 2.130 202 E HA -0.211 4.132 4.350 -0.011 0.000 0.196 202 E C 0.654 177.262 176.600 0.014 0.000 0.998 202 E CA 1.234 57.636 56.400 0.004 0.000 0.806 202 E CB -0.156 29.542 29.700 -0.003 0.000 0.738 202 E HN 0.632 nan 8.360 nan 0.000 0.459 203 D N -0.728 119.684 120.400 0.020 0.000 2.363 203 D HA -0.008 4.626 4.640 -0.011 0.000 0.226 203 D C 1.316 177.630 176.300 0.023 0.000 1.020 203 D CA 0.893 54.906 54.000 0.021 0.000 0.892 203 D CB -0.046 40.766 40.800 0.021 0.000 0.900 203 D HN 0.225 nan 8.370 nan 0.000 0.531 204 G N 0.148 108.966 108.800 0.029 0.000 2.199 204 G HA2 -0.302 3.652 3.960 -0.011 0.000 0.254 204 G HA3 -0.302 3.652 3.960 -0.011 0.000 0.254 204 G C 0.413 175.331 174.900 0.031 0.000 0.982 204 G CA 0.443 45.560 45.100 0.030 0.000 0.632 204 G HN 0.858 nan 8.290 nan 0.000 0.529 205 S N 0.589 116.314 115.700 0.043 0.000 2.576 205 S HA 0.642 5.106 4.470 -0.011 0.000 0.276 205 S C 0.617 175.287 174.600 0.116 0.000 1.339 205 S CA -0.689 57.546 58.200 0.058 0.000 1.039 205 S CB 1.416 64.658 63.200 0.071 0.000 0.902 205 S HN 0.671 nan 8.310 nan 0.000 0.516 206 L N 2.515 123.820 121.223 0.137 0.000 2.453 206 L HA 0.266 4.600 4.340 -0.011 0.000 0.272 206 L C 0.006 177.051 176.870 0.290 0.000 1.182 206 L CA -0.282 54.683 54.840 0.208 0.000 0.858 206 L CB 0.016 42.191 42.059 0.192 0.000 1.120 206 L HN 0.735 nan 8.230 nan 0.000 0.474 207 F N 4.336 124.407 119.950 0.202 0.000 2.415 207 F HA 0.394 4.917 4.527 -0.008 0.000 0.348 207 F C -0.775 175.111 175.800 0.143 0.000 1.119 207 F CA -0.512 57.578 58.000 0.149 0.000 1.069 207 F CB 0.745 39.812 39.000 0.112 0.000 1.124 207 F HN 0.241 nan 8.300 nan 0.000 0.472 208 Y N 8.178 127.905 120.300 -0.956 0.000 2.406 208 Y HA 0.517 5.061 4.550 -0.010 0.000 0.340 208 Y C -2.478 172.670 175.900 -1.255 0.000 0.975 208 Y CA -2.663 54.751 58.100 -1.143 0.000 1.056 208 Y CB 1.696 39.496 38.460 -1.099 0.000 1.210 208 Y HN 0.475 nan 8.280 nan 0.000 0.448 209 P HA 0.045 nan 4.420 nan 0.000 0.271 209 P C -0.056 176.939 177.300 -0.509 0.000 1.216 209 P CA 0.162 62.785 63.100 -0.795 0.000 0.771 209 P CB 1.374 32.820 31.700 -0.424 0.000 0.864 210 S N 1.307 116.827 115.700 -0.300 0.000 2.575 210 S HA 0.481 4.945 4.470 -0.011 0.000 0.215 210 S C 0.579 175.090 174.600 -0.149 0.000 0.966 210 S CA 0.074 58.156 58.200 -0.197 0.000 0.911 210 S CB -0.123 62.990 63.200 -0.145 0.000 0.780 210 S HN 0.772 nan 8.310 nan 0.000 0.514 211 A N 0.903 123.642 122.820 -0.134 0.000 2.597 211 A HA 0.699 5.012 4.320 -0.011 0.000 0.292 211 A C -3.285 174.255 177.584 -0.073 0.000 1.057 211 A CA -1.430 50.550 52.037 -0.096 0.000 0.674 211 A CB -0.108 18.853 19.000 -0.066 0.000 1.278 211 A HN 0.161 nan 8.150 nan 0.000 0.416 212 P HA 0.141 nan 4.420 nan 0.000 0.268 212 P C 0.776 178.065 177.300 -0.017 0.000 1.208 212 P CA 0.279 63.360 63.100 -0.032 0.000 0.777 212 P CB 0.443 32.133 31.700 -0.016 0.000 0.875 213 E N 1.442 121.635 120.200 -0.011 0.000 2.097 213 E HA -0.242 4.102 4.350 -0.011 0.000 0.196 213 E C -0.274 176.322 176.600 -0.006 0.000 1.000 213 E CA 1.392 57.789 56.400 -0.006 0.000 0.804 213 E CB -0.672 29.020 29.700 -0.013 0.000 0.740 213 E HN 0.459 nan 8.360 nan 0.000 0.454 214 N N 2.523 121.220 118.700 -0.006 0.000 2.955 214 N HA 0.224 4.957 4.740 -0.011 0.000 0.242 214 N C -2.652 172.858 175.510 -0.000 0.000 1.123 214 N CA -1.361 51.687 53.050 -0.003 0.000 0.949 214 N CB 1.273 39.759 38.487 -0.002 0.000 1.214 214 N HN 0.103 nan 8.380 nan 0.000 0.504 215 P HA 0.057 nan 4.420 nan 0.000 0.280 215 P C -0.109 177.193 177.300 0.005 0.000 1.300 215 P CA -0.307 62.791 63.100 -0.003 0.000 0.785 215 P CB 0.961 32.655 31.700 -0.011 0.000 0.874 216 S N 5.173 120.880 115.700 0.013 0.000 2.546 216 S HA 0.055 4.518 4.470 -0.011 0.000 0.290 216 S C -0.901 173.713 174.600 0.023 0.000 1.290 216 S CA -0.905 57.309 58.200 0.023 0.000 1.069 216 S CB -0.064 63.158 63.200 0.037 0.000 0.846 216 S HN 0.301 nan 8.310 nan 0.000 0.495 217 P HA -0.019 nan 4.420 nan 0.000 0.231 217 P C 1.134 178.461 177.300 0.045 0.000 1.158 217 P CA 0.637 63.752 63.100 0.025 0.000 0.763 217 P CB -0.069 31.644 31.700 0.022 0.000 0.805 218 S N -0.510 115.229 115.700 0.066 0.000 2.402 218 S HA -0.044 4.419 4.470 -0.011 0.000 0.229 218 S C 0.960 175.653 174.600 0.156 0.000 1.021 218 S CA 0.369 58.642 58.200 0.121 0.000 0.974 218 S CB -0.584 62.694 63.200 0.129 0.000 0.800 218 S HN 0.078 nan 8.310 nan 0.000 0.484 219 L N 3.192 124.451 121.223 0.061 0.000 2.485 219 L HA 0.212 4.545 4.340 -0.011 0.000 0.275 219 L C -1.685 175.091 176.870 -0.156 0.000 1.207 219 L CA -1.701 53.108 54.840 -0.052 0.000 0.855 219 L CB -0.625 41.403 42.059 -0.052 0.000 1.114 219 L HN 0.081 nan 8.230 nan 0.000 0.485 220 P HA 0.141 nan 4.420 nan 0.000 0.273 220 P C -0.977 176.210 177.300 -0.188 0.000 1.250 220 P CA -0.436 62.476 63.100 -0.315 0.000 0.793 220 P CB 0.642 32.042 31.700 -0.500 0.000 1.011 221 N N 0.110 118.734 118.700 -0.125 0.000 2.500 221 N HA 0.393 5.127 4.740 -0.011 0.000 0.291 221 N C -2.729 172.743 175.510 -0.064 0.000 1.092 221 N CA -1.760 51.235 53.050 -0.091 0.000 0.890 221 N CB 0.290 38.741 38.487 -0.061 0.000 1.466 221 N HN 0.121 nan 8.380 nan 0.000 0.507 222 P HA 0.259 nan 4.420 nan 0.000 0.272 222 P C -0.985 176.214 177.300 -0.168 0.000 1.240 222 P CA -0.466 62.557 63.100 -0.128 0.000 0.791 222 P CB 0.770 32.377 31.700 -0.155 0.000 0.978 223 S N 0.631 116.228 115.700 -0.172 0.000 2.521 223 S HA 0.440 4.903 4.470 -0.011 0.000 0.295 223 S C -0.269 174.228 174.600 -0.173 0.000 1.098 223 S CA -0.982 57.102 58.200 -0.195 0.000 0.999 223 S CB 0.225 63.324 63.200 -0.167 0.000 1.034 223 S HN 0.475 nan 8.310 nan 0.000 0.483 224 I N 5.302 125.755 120.570 -0.195 0.000 2.872 224 I HA 0.231 4.394 4.170 -0.011 0.000 0.291 224 I C -0.155 175.921 176.117 -0.068 0.000 1.216 224 I CA 0.042 61.261 61.300 -0.135 0.000 1.424 224 I CB 0.621 38.517 38.000 -0.173 0.000 1.351 224 I HN 0.528 nan 8.210 nan 0.000 0.592 225 V N 4.953 124.845 119.914 -0.037 0.000 2.769 225 V HA 0.563 4.677 4.120 -0.011 0.000 0.312 225 V C -2.048 174.088 176.094 0.071 0.000 1.058 225 V CA -1.320 60.974 62.300 -0.010 0.000 0.952 225 V CB 1.041 32.819 31.823 -0.074 0.000 1.019 225 V HN 0.722 nan 8.190 nan 0.000 0.445 226 P HA 0.295 nan 4.420 nan 0.000 0.241 226 P C 0.219 177.662 177.300 0.238 0.000 1.191 226 P CA 1.008 64.225 63.100 0.194 0.000 0.771 226 P CB 0.483 32.272 31.700 0.149 0.000 0.929 227 A N -0.656 122.238 122.820 0.124 0.000 2.605 227 A HA 0.615 4.929 4.320 -0.011 0.000 0.294 227 A C -2.085 175.543 177.584 0.074 0.000 1.062 227 A CA -0.549 51.537 52.037 0.081 0.000 0.682 227 A CB 0.767 19.798 19.000 0.051 0.000 1.278 227 A HN -0.010 nan 8.150 nan 0.000 0.410 228 F N 1.360 121.265 119.950 -0.075 0.000 2.539 228 F HA 0.647 5.168 4.527 -0.010 0.000 0.318 228 F C -0.924 174.842 175.800 -0.056 0.000 1.135 228 F CA -0.687 57.244 58.000 -0.116 0.000 0.915 228 F CB 1.689 40.597 39.000 -0.154 0.000 1.176 228 F HN 0.634 nan 8.300 nan 0.000 0.440 229 c N 5.026 123.026 118.600 -1.001 0.000 2.316 229 c HA 0.721 5.285 4.570 -0.011 0.000 0.324 229 c C 0.759 174.221 174.090 -1.046 0.000 1.226 229 c CA -0.926 54.939 56.329 -0.775 0.000 1.450 229 c CB 0.299 42.578 42.510 -0.385 0.000 2.123 229 c HN 1.101 nan 8.230 nan 0.000 0.454 230 G N 1.830 110.195 108.800 -0.724 0.000 2.467 230 G HA2 0.302 4.256 3.960 -0.011 0.000 0.257 230 G HA3 0.302 4.256 3.960 -0.011 0.000 0.257 230 G C 0.484 175.330 174.900 -0.090 0.000 1.227 230 G CA -0.122 44.844 45.100 -0.223 0.000 0.835 230 G HN 0.863 nan 8.290 nan 0.000 0.556 231 E N -0.163 120.030 120.200 -0.010 0.000 2.285 231 E HA -0.004 4.340 4.350 -0.011 0.000 0.194 231 E C 0.511 177.135 176.600 0.041 0.000 0.997 231 E CA 0.781 57.186 56.400 0.007 0.000 0.845 231 E CB 0.238 29.942 29.700 0.006 0.000 0.782 231 E HN 0.428 nan 8.360 nan 0.000 0.491 232 T N 0.647 115.161 114.554 -0.068 0.000 2.907 232 T HA 0.427 4.771 4.350 -0.011 0.000 0.292 232 T C -0.478 174.004 174.700 -0.363 0.000 1.043 232 T CA -0.720 61.138 62.100 -0.403 0.000 1.003 232 T CB 1.904 70.415 68.868 -0.595 0.000 1.084 232 T HN -0.116 nan 8.240 nan 0.000 0.483 233 I N 2.861 123.029 120.570 -0.670 0.000 2.404 233 I HA 0.487 4.651 4.170 -0.011 0.000 0.293 233 I C -0.805 175.029 176.117 -0.472 0.000 0.992 233 I CA -0.901 60.207 61.300 -0.319 0.000 1.149 233 I CB 1.119 39.146 38.000 0.045 0.000 1.315 233 I HN 0.412 nan 8.210 nan 0.000 0.446 234 L N 6.356 127.447 121.223 -0.221 0.000 2.342 234 L HA 0.660 4.993 4.340 -0.011 0.000 0.271 234 L C -0.162 176.614 176.870 -0.157 0.000 1.008 234 L CA -0.728 54.004 54.840 -0.180 0.000 0.818 234 L CB 2.006 44.010 42.059 -0.091 0.000 1.296 234 L HN 0.220 nan 8.230 nan 0.000 0.427 235 V N 1.870 121.688 119.914 -0.160 0.000 2.540 235 V HA 0.409 4.523 4.120 -0.011 0.000 0.302 235 V C -0.245 175.726 176.094 -0.206 0.000 1.035 235 V CA -0.952 61.240 62.300 -0.180 0.000 0.873 235 V CB 1.590 33.315 31.823 -0.164 0.000 0.992 235 V HN 0.800 nan 8.190 nan 0.000 0.428 236 N N 3.442 121.996 118.700 -0.245 0.000 2.716 236 N HA -0.214 4.519 4.740 -0.011 0.000 0.250 236 N C 1.138 176.404 175.510 -0.407 0.000 1.033 236 N CA 1.703 54.577 53.050 -0.294 0.000 0.727 236 N CB -1.094 37.282 38.487 -0.185 0.000 0.950 236 N HN 1.647 nan 8.380 nan 0.000 0.541 237 G N -2.113 106.349 108.800 -0.564 0.000 2.143 237 G HA2 -0.330 3.623 3.960 -0.011 0.000 0.249 237 G HA3 -0.330 3.623 3.960 -0.011 0.000 0.249 237 G C -0.160 174.620 174.900 -0.199 0.000 0.981 237 G CA 0.661 45.376 45.100 -0.642 0.000 0.665 237 G HN 0.384 nan 8.290 nan 0.000 0.528 238 K N 0.264 120.568 120.400 -0.160 0.000 2.378 238 K HA 0.576 4.890 4.320 -0.011 0.000 0.252 238 K C 0.347 176.903 176.600 -0.074 0.000 0.931 238 K CA -0.816 55.423 56.287 -0.079 0.000 0.794 238 K CB 2.481 34.925 32.500 -0.093 0.000 1.181 238 K HN 0.086 nan 8.250 nan 0.000 0.425 239 V N 3.501 123.393 119.914 -0.036 0.000 2.540 239 V HA -0.060 4.053 4.120 -0.011 0.000 0.297 239 V C 0.333 176.455 176.094 0.047 0.000 1.024 239 V CA -0.006 62.218 62.300 -0.128 0.000 1.105 239 V CB -0.299 31.484 31.823 -0.067 0.000 0.938 239 V HN 0.709 nan 8.190 nan 0.000 0.482 240 W N 4.560 125.884 121.300 0.041 0.000 7.568 240 W HA -0.142 4.512 4.660 -0.010 0.000 0.425 240 W C -2.102 174.511 176.519 0.156 0.000 1.747 240 W CA -0.526 56.845 57.345 0.043 0.000 1.211 240 W CB -1.802 27.559 29.460 -0.165 0.000 2.964 240 W HN 0.444 nan 8.180 nan 0.000 1.603 241 P HA 0.333 nan 4.420 nan 0.000 0.279 241 P C -0.627 176.782 177.300 0.181 0.000 1.276 241 P CA -0.167 63.008 63.100 0.126 0.000 0.801 241 P CB 0.976 32.629 31.700 -0.078 0.000 1.127 242 Y N -0.526 119.809 120.300 0.058 0.000 2.487 242 Y HA 0.768 5.312 4.550 -0.011 0.000 0.337 242 Y C -1.239 174.603 175.900 -0.097 0.000 1.076 242 Y CA -1.697 56.359 58.100 -0.073 0.000 1.115 242 Y CB 1.017 39.453 38.460 -0.040 0.000 1.235 242 Y HN 0.189 nan 8.280 nan 0.000 0.468 243 L N 2.888 124.105 121.223 -0.011 0.000 2.376 243 L HA 0.484 4.818 4.340 -0.011 0.000 0.275 243 L C -1.018 175.919 176.870 0.112 0.000 0.987 243 L CA -0.730 54.117 54.840 0.011 0.000 0.828 243 L CB 1.835 43.898 42.059 0.006 0.000 1.249 243 L HN 0.819 nan 8.230 nan 0.000 0.409 244 E N 4.287 124.575 120.200 0.146 0.000 2.257 244 E HA 0.433 4.777 4.350 -0.011 0.000 0.278 244 E C -0.666 175.939 176.600 0.008 0.000 1.049 244 E CA -0.273 56.178 56.400 0.086 0.000 0.876 244 E CB 1.230 31.005 29.700 0.125 0.000 1.035 244 E HN 0.533 nan 8.360 nan 0.000 0.419 245 V N 0.261 120.105 119.914 -0.117 0.000 2.864 245 V HA 0.424 4.537 4.120 -0.011 0.000 0.314 245 V C -0.091 176.010 176.094 0.011 0.000 1.073 245 V CA -1.124 61.050 62.300 -0.210 0.000 0.956 245 V CB 1.804 33.087 31.823 -0.900 0.000 1.023 245 V HN 0.532 nan 8.190 nan 0.000 0.435 246 E N 3.699 124.091 120.200 0.320 0.000 2.390 246 E HA 0.264 4.607 4.350 -0.011 0.000 0.261 246 E C -2.359 174.412 176.600 0.285 0.000 1.076 246 E CA -1.800 54.774 56.400 0.290 0.000 0.905 246 E CB 0.684 30.577 29.700 0.321 0.000 0.984 246 E HN 0.645 nan 8.360 nan 0.000 0.427 247 P HA 0.037 nan 4.420 nan 0.000 0.249 247 P C -1.081 176.339 177.300 0.199 0.000 1.737 247 P CA 0.259 63.486 63.100 0.212 0.000 1.128 247 P CB -0.112 31.664 31.700 0.126 0.000 1.942 248 R N 0.293 120.976 120.500 0.305 0.000 2.921 248 R HA 0.466 4.799 4.340 -0.011 0.000 0.268 248 R C -1.175 175.271 176.300 0.244 0.000 1.008 248 R CA -1.054 55.140 56.100 0.157 0.000 0.876 248 R CB 0.428 30.705 30.300 -0.038 0.000 1.395 248 R HN -0.201 nan 8.270 nan 0.000 0.443 249 K N 0.374 120.801 120.400 0.045 0.000 2.276 249 K HA 0.309 4.623 4.320 -0.011 0.000 0.283 249 K C -1.045 175.555 176.600 -0.001 0.000 1.044 249 K CA -0.186 56.126 56.287 0.041 0.000 0.944 249 K CB 0.507 32.983 32.500 -0.040 0.000 1.012 249 K HN 0.338 nan 8.250 nan 0.000 0.472 250 Y N 0.771 121.058 120.300 -0.022 0.000 2.524 250 Y HA 0.327 4.871 4.550 -0.010 0.000 0.344 250 Y C 0.132 175.853 175.900 -0.298 0.000 1.012 250 Y CA -0.909 57.095 58.100 -0.160 0.000 1.068 250 Y CB 1.819 40.106 38.460 -0.289 0.000 1.249 250 Y HN 0.413 nan 8.280 nan 0.000 0.468 251 R N 2.583 122.955 120.500 -0.213 0.000 2.294 251 R HA 0.545 4.878 4.340 -0.011 0.000 0.319 251 R C -2.037 174.066 176.300 -0.327 0.000 0.984 251 R CA -0.385 55.617 56.100 -0.163 0.000 0.861 251 R CB 0.443 30.706 30.300 -0.062 0.000 1.104 251 R HN 0.540 nan 8.270 nan 0.000 0.451 252 F N 3.261 123.300 119.950 0.148 0.000 2.482 252 F HA 0.460 4.981 4.527 -0.010 0.000 0.331 252 F C 0.181 176.024 175.800 0.071 0.000 1.115 252 F CA -1.010 57.072 58.000 0.137 0.000 0.955 252 F CB 1.603 40.707 39.000 0.173 0.000 1.136 252 F HN 0.237 nan 8.300 nan 0.000 0.452 253 R N 3.134 123.771 120.500 0.230 0.000 2.391 253 R HA 0.352 4.686 4.340 -0.011 0.000 0.310 253 R C -1.058 175.295 176.300 0.088 0.000 1.174 253 R CA -0.512 55.657 56.100 0.114 0.000 1.118 253 R CB 0.268 30.611 30.300 0.071 0.000 1.134 253 R HN 0.348 nan 8.270 nan 0.000 0.524 254 V N 5.452 125.410 119.914 0.074 0.000 2.408 254 V HA 0.323 4.437 4.120 -0.011 0.000 0.267 254 V C 0.729 176.784 176.094 -0.064 0.000 1.047 254 V CA -0.317 61.996 62.300 0.022 0.000 0.937 254 V CB 0.682 32.548 31.823 0.072 0.000 0.999 254 V HN 0.488 nan 8.190 nan 0.000 0.472 255 I N 4.506 124.973 120.570 -0.171 0.000 2.389 255 I HA 0.361 4.524 4.170 -0.011 0.000 0.288 255 I C 0.077 175.945 176.117 -0.414 0.000 0.999 255 I CA -0.478 60.609 61.300 -0.355 0.000 1.129 255 I CB 1.722 39.450 38.000 -0.454 0.000 1.288 255 I HN 0.462 nan 8.210 nan 0.000 0.444 256 N N 5.504 123.951 118.700 -0.421 0.000 2.439 256 N HA 0.290 5.023 4.740 -0.011 0.000 0.243 256 N C 0.154 175.336 175.510 -0.546 0.000 1.088 256 N CA -0.075 52.783 53.050 -0.320 0.000 0.940 256 N CB 1.419 39.859 38.487 -0.079 0.000 1.180 256 N HN 0.747 nan 8.380 nan 0.000 0.505 257 A N 2.395 124.938 122.820 -0.462 0.000 2.507 257 A HA 0.251 4.565 4.320 -0.011 0.000 0.270 257 A C 0.378 177.949 177.584 -0.021 0.000 1.318 257 A CA -0.394 51.368 52.037 -0.458 0.000 0.924 257 A CB -0.050 18.751 19.000 -0.332 0.000 1.061 257 A HN 0.495 nan 8.150 nan 0.000 0.516 258 S N 0.152 115.887 115.700 0.058 0.000 2.632 258 S HA 0.172 4.636 4.470 -0.011 0.000 0.271 258 S C 0.985 175.703 174.600 0.196 0.000 1.260 258 S CA -0.537 57.776 58.200 0.188 0.000 1.010 258 S CB 0.933 64.286 63.200 0.255 0.000 0.965 258 S HN 0.516 nan 8.310 nan 0.000 0.534 259 N N 1.296 120.145 118.700 0.250 0.000 2.106 259 N HA -0.040 4.693 4.740 -0.011 0.000 0.188 259 N C 1.346 176.948 175.510 0.152 0.000 1.029 259 N CA 1.534 54.710 53.050 0.210 0.000 0.848 259 N CB -0.072 38.565 38.487 0.249 0.000 1.007 259 N HN 0.567 nan 8.380 nan 0.000 0.423 260 T N -1.269 113.369 114.554 0.139 0.000 3.057 260 T HA 0.158 4.501 4.350 -0.011 0.000 0.254 260 T C 0.538 175.217 174.700 -0.035 0.000 0.965 260 T CA -0.463 61.653 62.100 0.026 0.000 0.978 260 T CB 0.828 69.704 68.868 0.014 0.000 1.169 260 T HN 0.018 nan 8.240 nan 0.000 0.489 261 R N 2.670 123.133 120.500 -0.062 0.000 2.522 261 R HA 0.189 4.522 4.340 -0.011 0.000 0.284 261 R C -0.877 175.219 176.300 -0.340 0.000 1.032 261 R CA 0.655 56.603 56.100 -0.253 0.000 1.049 261 R CB 0.214 30.289 30.300 -0.375 0.000 0.956 261 R HN 0.089 nan 8.270 nan 0.000 0.422 262 T N 4.584 118.938 114.554 -0.333 0.000 2.837 262 T HA 0.304 4.648 4.350 -0.011 0.000 0.285 262 T C -1.022 173.417 174.700 -0.435 0.000 0.984 262 T CA -0.169 61.779 62.100 -0.255 0.000 1.049 262 T CB 0.476 69.288 68.868 -0.094 0.000 0.947 262 T HN 0.362 nan 8.240 nan 0.000 0.472 263 Y N 1.721 121.976 120.300 -0.075 0.000 2.420 263 Y HA 0.463 5.006 4.550 -0.012 0.000 0.334 263 Y C 0.647 176.447 175.900 -0.167 0.000 1.094 263 Y CA -1.054 56.975 58.100 -0.118 0.000 1.126 263 Y CB 1.247 39.617 38.460 -0.151 0.000 1.217 263 Y HN 0.555 nan 8.280 nan 0.000 0.462 264 N N 2.330 121.010 118.700 -0.032 0.000 2.531 264 N HA 0.448 5.182 4.740 -0.011 0.000 0.268 264 N C -1.888 173.502 175.510 -0.199 0.000 1.023 264 N CA -0.259 52.709 53.050 -0.137 0.000 0.896 264 N CB 0.589 39.032 38.487 -0.074 0.000 1.233 264 N HN 0.524 nan 8.380 nan 0.000 0.512 265 L N 2.079 123.017 121.223 -0.474 0.000 2.325 265 L HA 0.664 4.998 4.340 -0.011 0.000 0.279 265 L C 0.154 176.932 176.870 -0.154 0.000 1.054 265 L CA -0.553 54.018 54.840 -0.449 0.000 0.804 265 L CB 1.466 42.988 42.059 -0.896 0.000 1.200 265 L HN 0.599 nan 8.230 nan 0.000 0.436 266 S N 2.181 117.938 115.700 0.095 0.000 2.656 266 S HA 0.696 5.160 4.470 -0.011 0.000 0.273 266 S C -1.134 173.528 174.600 0.103 0.000 1.168 266 S CA -1.021 57.291 58.200 0.186 0.000 0.817 266 S CB 1.448 64.674 63.200 0.043 0.000 1.146 266 S HN 0.411 nan 8.310 nan 0.000 0.475 267 L N 1.982 123.133 121.223 -0.119 0.000 2.307 267 L HA 0.441 4.774 4.340 -0.011 0.000 0.284 267 L C 0.848 177.657 176.870 -0.101 0.000 1.023 267 L CA -0.774 53.993 54.840 -0.122 0.000 0.810 267 L CB 1.377 43.258 42.059 -0.297 0.000 1.231 267 L HN 0.978 nan 8.230 nan 0.000 0.423 268 D N 1.262 121.627 120.400 -0.059 0.000 2.348 268 D HA -0.176 4.458 4.640 -0.011 0.000 0.216 268 D C 0.946 177.212 176.300 -0.056 0.000 0.970 268 D CA 0.723 54.694 54.000 -0.048 0.000 0.889 268 D CB -0.120 40.660 40.800 -0.033 0.000 0.912 268 D HN 0.622 nan 8.370 nan 0.000 0.524 269 N N 0.104 118.752 118.700 -0.085 0.000 2.398 269 N HA 0.047 4.781 4.740 -0.011 0.000 0.188 269 N C 1.588 177.048 175.510 -0.083 0.000 1.122 269 N CA 0.799 53.803 53.050 -0.077 0.000 0.866 269 N CB -0.222 38.201 38.487 -0.106 0.000 0.970 269 N HN 0.281 nan 8.380 nan 0.000 0.462 270 G N -1.138 107.598 108.800 -0.106 0.000 2.162 270 G HA2 -0.217 3.737 3.960 -0.011 0.000 0.260 270 G HA3 -0.217 3.737 3.960 -0.011 0.000 0.260 270 G C 0.447 175.263 174.900 -0.140 0.000 0.976 270 G CA 0.210 45.251 45.100 -0.098 0.000 0.655 270 G HN 0.789 nan 8.290 nan 0.000 0.533 271 G N -0.675 107.987 108.800 -0.230 0.000 2.636 271 G HA2 0.450 4.403 3.960 -0.011 0.000 0.246 271 G HA3 0.450 4.403 3.960 -0.011 0.000 0.246 271 G C -0.347 174.334 174.900 -0.364 0.000 1.216 271 G CA 0.138 45.066 45.100 -0.287 0.000 0.854 271 G HN 0.218 nan 8.290 nan 0.000 0.572 272 D N -0.573 119.651 120.400 -0.295 0.000 2.229 272 D HA 0.453 5.086 4.640 -0.011 0.000 0.249 272 D C -0.193 175.887 176.300 -0.368 0.000 1.027 272 D CA 0.023 53.854 54.000 -0.282 0.000 0.923 272 D CB 1.337 42.082 40.800 -0.092 0.000 1.174 272 D HN 0.091 nan 8.370 nan 0.000 0.443 273 F N 0.342 120.311 119.950 0.032 0.000 2.377 273 F HA 0.434 4.954 4.527 -0.011 0.000 0.328 273 F C 0.724 176.538 175.800 0.024 0.000 1.094 273 F CA -0.789 57.238 58.000 0.046 0.000 1.093 273 F CB 0.668 39.762 39.000 0.157 0.000 1.214 273 F HN 0.020 nan 8.300 nan 0.000 0.518 274 I N 1.756 122.444 120.570 0.197 0.000 2.354 274 I HA 0.198 4.362 4.170 -0.011 0.000 0.286 274 I C -0.340 175.820 176.117 0.071 0.000 1.007 274 I CA -0.521 60.836 61.300 0.096 0.000 1.167 274 I CB 1.272 39.292 38.000 0.034 0.000 1.320 274 I HN 0.558 nan 8.210 nan 0.000 0.458 275 Q N 6.560 126.381 119.800 0.035 0.000 2.288 275 Q HA 0.287 4.620 4.340 -0.011 0.000 0.258 275 Q C 0.627 176.578 176.000 -0.081 0.000 0.957 275 Q CA -0.119 55.650 55.803 -0.058 0.000 0.919 275 Q CB 1.104 29.772 28.738 -0.117 0.000 1.185 275 Q HN 0.854 nan 8.270 nan 0.000 0.408 276 I N 0.326 120.841 120.570 -0.092 0.000 4.181 276 I HA 0.537 4.700 4.170 -0.011 0.000 0.331 276 I C 0.520 176.570 176.117 -0.113 0.000 1.312 276 I CA -0.297 60.951 61.300 -0.086 0.000 1.146 276 I CB 1.019 38.988 38.000 -0.051 0.000 1.074 276 I HN 0.475 nan 8.210 nan 0.000 0.402 277 G N 0.843 109.547 108.800 -0.160 0.000 2.718 277 G HA2 0.594 4.548 3.960 -0.011 0.000 0.295 277 G HA3 0.594 4.548 3.960 -0.011 0.000 0.295 277 G C -1.065 173.664 174.900 -0.285 0.000 1.421 277 G CA -0.004 44.994 45.100 -0.170 0.000 0.902 277 G HN 0.267 nan 8.290 nan 0.000 0.501 278 S N -0.344 115.211 115.700 -0.243 0.000 2.801 278 S HA 0.529 4.993 4.470 -0.011 0.000 0.312 278 S C 0.557 175.072 174.600 -0.143 0.000 1.112 278 S CA -0.354 57.671 58.200 -0.292 0.000 0.943 278 S CB 1.549 64.587 63.200 -0.270 0.000 1.269 278 S HN 0.396 nan 8.310 nan 0.000 0.558 279 D N 1.459 121.797 120.400 -0.103 0.000 2.154 279 D HA -0.094 4.540 4.640 -0.011 0.000 0.190 279 D C 1.730 178.022 176.300 -0.014 0.000 1.003 279 D CA 2.050 56.035 54.000 -0.026 0.000 0.849 279 D CB -1.033 39.765 40.800 -0.003 0.000 0.942 279 D HN 0.777 nan 8.370 nan 0.000 0.446 280 G N -0.859 107.932 108.800 -0.016 0.000 3.088 280 G HA2 0.423 4.377 3.960 -0.011 0.000 0.212 280 G HA3 0.423 4.377 3.960 -0.011 0.000 0.212 280 G C 0.720 175.627 174.900 0.012 0.000 1.173 280 G CA 0.524 45.620 45.100 -0.006 0.000 0.779 280 G HN 0.667 nan 8.290 nan 0.000 0.540 281 G N -0.567 108.239 108.800 0.010 0.000 2.331 281 G HA2 -0.070 3.883 3.960 -0.011 0.000 0.479 281 G HA3 -0.070 3.883 3.960 -0.011 0.000 0.479 281 G C -0.489 174.411 174.900 0.000 0.000 1.262 281 G CA -0.974 44.129 45.100 0.006 0.000 1.029 281 G HN 0.400 nan 8.290 nan 0.000 0.487 282 L N 1.065 122.289 121.223 0.000 0.000 2.540 282 L HA 0.214 4.548 4.340 -0.011 0.000 0.276 282 L C 1.271 178.116 176.870 -0.042 0.000 1.212 282 L CA -0.206 54.617 54.840 -0.028 0.000 0.893 282 L CB 0.064 42.112 42.059 -0.018 0.000 1.138 282 L HN 0.412 nan 8.230 nan 0.000 0.491 283 L N 5.888 127.048 121.223 -0.105 0.000 2.482 283 L HA 0.042 4.376 4.340 -0.011 0.000 0.273 283 L C -0.946 175.805 176.870 -0.198 0.000 1.228 283 L CA -1.281 53.461 54.840 -0.164 0.000 0.827 283 L CB 0.037 41.990 42.059 -0.177 0.000 1.099 283 L HN 0.500 nan 8.230 nan 0.000 0.494 284 P HA -0.109 nan 4.420 nan 0.000 0.216 284 P C 0.051 177.155 177.300 -0.327 0.000 1.153 284 P CA 1.479 64.273 63.100 -0.509 0.000 0.848 284 P CB 0.287 31.197 31.700 -1.317 0.000 0.787 285 R N -0.188 120.155 120.500 -0.262 0.000 2.686 285 R HA 0.348 4.681 4.340 -0.011 0.000 0.283 285 R C 0.236 176.466 176.300 -0.117 0.000 0.978 285 R CA -0.645 55.376 56.100 -0.132 0.000 0.897 285 R CB 1.477 31.739 30.300 -0.064 0.000 1.192 285 R HN 0.086 nan 8.270 nan 0.000 0.457 286 S N 0.174 115.810 115.700 -0.107 0.000 2.573 286 S HA 0.299 4.762 4.470 -0.011 0.000 0.277 286 S C 0.251 174.813 174.600 -0.064 0.000 1.346 286 S CA -0.528 57.621 58.200 -0.085 0.000 1.034 286 S CB 0.707 63.858 63.200 -0.081 0.000 0.879 286 S HN 0.282 nan 8.310 nan 0.000 0.528 287 V N 2.825 122.716 119.914 -0.039 0.000 2.525 287 V HA 0.392 4.505 4.120 -0.011 0.000 0.299 287 V C -0.167 175.945 176.094 0.029 0.000 1.034 287 V CA -0.917 61.379 62.300 -0.007 0.000 0.863 287 V CB 1.646 33.467 31.823 -0.002 0.000 0.999 287 V HN 0.903 nan 8.190 nan 0.000 0.423 288 K N 5.355 125.776 120.400 0.035 0.000 2.297 288 K HA 0.702 5.015 4.320 -0.011 0.000 0.286 288 K C -1.113 175.546 176.600 0.098 0.000 1.053 288 K CA -0.261 56.061 56.287 0.059 0.000 0.940 288 K CB 1.196 33.714 32.500 0.029 0.000 1.019 288 K HN 0.476 nan 8.250 nan 0.000 0.475 289 L N 2.049 123.370 121.223 0.163 0.000 2.422 289 L HA 0.256 4.589 4.340 -0.011 0.000 0.264 289 L C 0.787 177.799 176.870 0.236 0.000 0.984 289 L CA -0.640 54.340 54.840 0.232 0.000 0.819 289 L CB 1.929 44.202 42.059 0.356 0.000 1.330 289 L HN 0.717 nan 8.230 nan 0.000 0.410 290 N N -0.052 118.753 118.700 0.175 0.000 2.254 290 N HA 0.058 4.792 4.740 -0.011 0.000 0.190 290 N C -0.136 175.481 175.510 0.180 0.000 1.107 290 N CA 0.175 53.272 53.050 0.080 0.000 0.869 290 N CB 0.706 39.202 38.487 0.014 0.000 0.983 290 N HN 0.598 nan 8.380 nan 0.000 0.487 291 S N -0.734 115.154 115.700 0.313 0.000 2.587 291 S HA 0.603 5.067 4.470 -0.011 0.000 0.269 291 S C -1.268 173.512 174.600 0.301 0.000 1.154 291 S CA -1.113 57.261 58.200 0.290 0.000 0.824 291 S CB 0.788 64.049 63.200 0.102 0.000 1.118 291 S HN 0.337 nan 8.310 nan 0.000 0.462 292 F N -1.160 118.782 119.950 -0.013 0.000 2.641 292 F HA 0.834 5.355 4.527 -0.010 0.000 0.308 292 F C -0.471 175.200 175.800 -0.215 0.000 1.105 292 F CA -0.881 57.020 58.000 -0.166 0.000 0.964 292 F CB 1.371 40.122 39.000 -0.415 0.000 1.294 292 F HN 0.685 nan 8.300 nan 0.000 0.442 293 S N 2.106 117.816 115.700 0.015 0.000 2.565 293 S HA 0.703 5.166 4.470 -0.011 0.000 0.274 293 S C -1.084 173.525 174.600 0.015 0.000 1.309 293 S CA -0.402 57.797 58.200 -0.002 0.000 1.043 293 S CB 1.014 64.272 63.200 0.096 0.000 0.939 293 S HN 0.790 nan 8.310 nan 0.000 0.504 294 L N 4.787 126.020 121.223 0.017 0.000 2.529 294 L HA 0.673 5.007 4.340 -0.011 0.000 0.260 294 L C -0.112 176.824 176.870 0.109 0.000 0.997 294 L CA 0.018 54.902 54.840 0.073 0.000 0.885 294 L CB 0.915 43.003 42.059 0.048 0.000 1.185 294 L HN 0.785 nan 8.230 nan 0.000 0.442 295 A N 5.191 128.072 122.820 0.102 0.000 2.287 295 A HA 0.819 5.133 4.320 -0.011 0.000 0.273 295 A C -2.488 175.132 177.584 0.060 0.000 1.091 295 A CA -1.501 50.584 52.037 0.079 0.000 0.817 295 A CB -0.212 18.846 19.000 0.096 0.000 1.069 295 A HN 0.542 nan 8.150 nan 0.000 0.492 296 P HA 0.164 nan 4.420 nan 0.000 0.261 296 P C 0.611 177.867 177.300 -0.073 0.000 1.173 296 P CA 2.204 65.325 63.100 0.035 0.000 0.760 296 P CB 0.665 32.453 31.700 0.146 0.000 0.783 297 A N 2.347 124.998 122.820 -0.281 0.000 3.829 297 A HA -0.264 4.049 4.320 -0.011 0.000 0.264 297 A C 0.612 178.011 177.584 -0.309 0.000 0.998 297 A CA 0.913 52.674 52.037 -0.459 0.000 1.270 297 A CB -2.403 16.048 19.000 -0.914 0.000 1.063 297 A HN 0.575 nan 8.150 nan 0.000 0.879 298 E N -0.410 119.710 120.200 -0.134 0.000 2.383 298 E HA 0.448 4.791 4.350 -0.011 0.000 0.264 298 E C 0.087 176.656 176.600 -0.051 0.000 1.050 298 E CA -0.105 56.290 56.400 -0.007 0.000 0.896 298 E CB 0.303 30.078 29.700 0.126 0.000 0.982 298 E HN 0.438 nan 8.360 nan 0.000 0.424 299 R N 1.505 122.015 120.500 0.017 0.000 2.621 299 R HA 0.365 4.699 4.340 -0.011 0.000 0.292 299 R C -1.393 174.957 176.300 0.084 0.000 0.969 299 R CA -0.500 55.604 56.100 0.007 0.000 0.887 299 R CB 1.139 31.410 30.300 -0.048 0.000 1.180 299 R HN 0.479 nan 8.270 nan 0.000 0.450 300 Y N 0.594 120.795 120.300 -0.166 0.000 2.328 300 Y HA 0.250 4.794 4.550 -0.010 0.000 0.336 300 Y C -0.316 175.465 175.900 -0.197 0.000 0.960 300 Y CA -0.780 57.152 58.100 -0.280 0.000 1.134 300 Y CB 1.949 40.028 38.460 -0.634 0.000 1.166 300 Y HN 0.441 nan 8.280 nan 0.000 0.464 301 D N 5.868 126.196 120.400 -0.118 0.000 2.359 301 D HA 0.328 4.961 4.640 -0.011 0.000 0.230 301 D C -0.773 175.494 176.300 -0.055 0.000 1.118 301 D CA -0.016 53.952 54.000 -0.053 0.000 0.844 301 D CB 0.490 41.251 40.800 -0.064 0.000 1.059 301 D HN 0.582 nan 8.370 nan 0.000 0.493 302 I N 0.121 120.708 120.570 0.027 0.000 2.828 302 I HA 0.580 4.744 4.170 -0.011 0.000 0.302 302 I C -0.817 175.376 176.117 0.126 0.000 1.101 302 I CA -1.124 60.213 61.300 0.062 0.000 1.031 302 I CB 2.240 40.278 38.000 0.064 0.000 1.231 302 I HN 0.074 nan 8.210 nan 0.000 0.427 303 I N 4.625 125.262 120.570 0.112 0.000 2.404 303 I HA 0.469 4.633 4.170 -0.011 0.000 0.293 303 I C -0.631 175.557 176.117 0.117 0.000 0.992 303 I CA -0.631 60.723 61.300 0.091 0.000 1.149 303 I CB 2.036 40.050 38.000 0.023 0.000 1.315 303 I HN 0.438 nan 8.210 nan 0.000 0.446 304 I N 4.867 125.485 120.570 0.079 0.000 2.406 304 I HA 0.238 4.402 4.170 -0.011 0.000 0.290 304 I C -0.684 175.202 176.117 -0.386 0.000 0.999 304 I CA -0.537 60.642 61.300 -0.203 0.000 1.124 304 I CB 1.717 39.478 38.000 -0.398 0.000 1.289 304 I HN 0.454 nan 8.210 nan 0.000 0.441 305 D N 6.056 126.256 120.400 -0.333 0.000 2.396 305 D HA 0.238 4.871 4.640 -0.011 0.000 0.225 305 D C 0.154 176.368 176.300 -0.143 0.000 1.121 305 D CA -0.191 53.712 54.000 -0.162 0.000 0.853 305 D CB 0.657 41.432 40.800 -0.042 0.000 1.043 305 D HN 0.264 nan 8.370 nan 0.000 0.500 306 F N 1.319 121.372 119.950 0.172 0.000 2.765 306 F HA 0.037 4.558 4.527 -0.011 0.000 0.302 306 F C 2.346 178.279 175.800 0.221 0.000 1.111 306 F CA -0.038 58.097 58.000 0.226 0.000 1.359 306 F CB -0.097 38.986 39.000 0.138 0.000 1.097 306 F HN 0.263 nan 8.300 nan 0.000 0.577 307 T N 0.289 114.996 114.554 0.256 0.000 2.653 307 T HA -0.289 4.054 4.350 -0.011 0.000 0.268 307 T C 2.126 176.843 174.700 0.028 0.000 1.035 307 T CA 1.750 63.921 62.100 0.118 0.000 1.154 307 T CB -0.395 68.498 68.868 0.042 0.000 0.862 307 T HN 0.337 nan 8.240 nan 0.000 0.441 308 A N -0.403 122.352 122.820 -0.108 0.000 2.307 308 A HA 0.303 4.617 4.320 -0.011 0.000 0.218 308 A C 0.610 177.844 177.584 -0.583 0.000 1.228 308 A CA -0.057 51.745 52.037 -0.391 0.000 0.857 308 A CB -0.311 18.352 19.000 -0.563 0.000 0.897 308 A HN 0.621 nan 8.150 nan 0.000 0.495 309 Y N -0.187 120.161 120.300 0.080 0.000 2.706 309 Y HA 0.267 4.811 4.550 -0.011 0.000 0.255 309 Y C 0.554 176.502 175.900 0.079 0.000 1.163 309 Y CA -1.003 57.150 58.100 0.088 0.000 1.174 309 Y CB -0.070 38.474 38.460 0.139 0.000 1.200 309 Y HN 0.400 nan 8.280 nan 0.000 0.544 310 E N 0.650 120.928 120.200 0.131 0.000 2.502 310 E HA 0.203 4.547 4.350 -0.011 0.000 0.261 310 E C 1.337 177.979 176.600 0.071 0.000 0.974 310 E CA 1.415 57.871 56.400 0.093 0.000 0.936 310 E CB 0.210 29.942 29.700 0.054 0.000 0.926 310 E HN 0.676 nan 8.360 nan 0.000 0.459 311 G N 3.575 112.407 108.800 0.053 0.000 2.267 311 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.257 311 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.257 311 G C 0.044 174.963 174.900 0.032 0.000 0.998 311 G CA 0.441 45.560 45.100 0.031 0.000 0.620 311 G HN 0.613 nan 8.290 nan 0.000 0.529 312 E N 0.742 120.983 120.200 0.068 0.000 2.373 312 E HA 0.524 4.867 4.350 -0.011 0.000 0.263 312 E C -0.237 176.379 176.600 0.027 0.000 1.073 312 E CA 0.080 56.520 56.400 0.068 0.000 0.894 312 E CB 0.913 30.699 29.700 0.143 0.000 1.008 312 E HN 0.165 nan 8.360 nan 0.000 0.420 313 S N 1.924 117.622 115.700 -0.004 0.000 2.429 313 S HA 0.412 4.876 4.470 -0.011 0.000 0.302 313 S C -0.321 174.254 174.600 -0.043 0.000 1.115 313 S CA -0.541 57.630 58.200 -0.050 0.000 1.095 313 S CB 0.273 63.417 63.200 -0.093 0.000 0.987 313 S HN 0.287 nan 8.310 nan 0.000 0.474 314 I N 3.711 124.270 120.570 -0.018 0.000 2.418 314 I HA 0.421 4.584 4.170 -0.011 0.000 0.287 314 I C -0.585 175.506 176.117 -0.043 0.000 1.008 314 I CA -0.516 60.792 61.300 0.012 0.000 1.104 314 I CB 1.484 39.548 38.000 0.106 0.000 1.264 314 I HN 0.463 nan 8.210 nan 0.000 0.438 315 I N 6.319 126.824 120.570 -0.110 0.000 2.371 315 I HA 0.133 4.297 4.170 -0.011 0.000 0.290 315 I C -0.135 175.957 176.117 -0.042 0.000 1.028 315 I CA -0.664 60.531 61.300 -0.175 0.000 1.345 315 I CB 1.213 39.135 38.000 -0.130 0.000 1.407 315 I HN 0.374 nan 8.210 nan 0.000 0.501 316 L N 7.954 129.136 121.223 -0.068 0.000 2.485 316 L HA 0.378 4.711 4.340 -0.011 0.000 0.279 316 L C 0.308 177.190 176.870 0.020 0.000 1.124 316 L CA 0.451 55.310 54.840 0.033 0.000 0.888 316 L CB -0.053 41.986 42.059 -0.034 0.000 1.217 316 L HN 0.687 nan 8.230 nan 0.000 0.464 317 A N 4.437 127.279 122.820 0.037 0.000 2.294 317 A HA 0.701 5.015 4.320 -0.011 0.000 0.330 317 A C -0.599 176.996 177.584 0.019 0.000 1.133 317 A CA -0.694 51.360 52.037 0.029 0.000 0.836 317 A CB 0.836 19.845 19.000 0.014 0.000 1.190 317 A HN 0.722 nan 8.150 nan 0.000 0.492 318 N N -0.797 117.925 118.700 0.037 0.000 2.296 318 N HA 0.378 5.112 4.740 -0.011 0.000 0.294 318 N C 0.213 175.734 175.510 0.019 0.000 1.033 318 N CA 0.159 53.236 53.050 0.045 0.000 0.839 318 N CB 1.967 40.540 38.487 0.144 0.000 1.395 318 N HN 0.479 nan 8.380 nan 0.000 0.479 319 S N 1.565 117.262 115.700 -0.006 0.000 2.526 319 S HA 0.383 4.847 4.470 -0.011 0.000 0.220 319 S C 0.550 175.134 174.600 -0.026 0.000 1.017 319 S CA -0.219 57.971 58.200 -0.016 0.000 0.930 319 S CB 0.098 63.287 63.200 -0.019 0.000 0.856 319 S HN 0.650 nan 8.310 nan 0.000 0.497 320 A N 1.584 124.383 122.820 -0.035 0.000 2.362 320 A HA 0.696 5.009 4.320 -0.011 0.000 0.276 320 A C 0.747 178.286 177.584 -0.075 0.000 1.153 320 A CA -0.097 51.904 52.037 -0.059 0.000 0.813 320 A CB -0.075 18.876 19.000 -0.082 0.000 1.081 320 A HN 0.541 nan 8.150 nan 0.000 0.507 321 G N -0.485 108.274 108.800 -0.070 0.000 2.537 321 G HA2 0.441 4.394 3.960 -0.011 0.000 0.273 321 G HA3 0.441 4.394 3.960 -0.011 0.000 0.273 321 G C -0.558 174.280 174.900 -0.104 0.000 1.189 321 G CA -0.188 44.867 45.100 -0.075 0.000 0.881 321 G HN 1.107 nan 8.290 nan 0.000 0.535 322 c N 0.396 118.931 118.600 -0.109 0.000 2.571 322 c HA 0.633 5.197 4.570 -0.011 0.000 0.343 322 c C 0.986 175.008 174.090 -0.113 0.000 1.082 322 c CA 0.413 56.665 56.329 -0.130 0.000 1.339 322 c CB -0.351 42.052 42.510 -0.178 0.000 1.893 322 c HN 1.987 nan 8.230 nan 0.000 0.445 323 G N 4.149 112.895 108.800 -0.090 0.000 2.225 323 G HA2 0.292 4.245 3.960 -0.011 0.000 0.267 323 G HA3 0.292 4.245 3.960 -0.011 0.000 0.267 323 G C 0.627 175.489 174.900 -0.064 0.000 1.024 323 G CA 0.700 45.755 45.100 -0.075 0.000 0.784 323 G HN 2.402 nan 8.290 nan 0.000 0.507 324 G N -1.511 107.254 108.800 -0.058 0.000 2.368 324 G HA2 0.471 4.424 3.960 -0.011 0.000 0.302 324 G HA3 0.471 4.424 3.960 -0.011 0.000 0.302 324 G C -0.986 173.885 174.900 -0.047 0.000 1.329 324 G CA -0.061 45.010 45.100 -0.048 0.000 0.935 324 G HN 0.360 nan 8.290 nan 0.000 0.590 325 D N 0.083 120.460 120.400 -0.039 0.000 2.382 325 D HA 0.389 5.023 4.640 -0.011 0.000 0.240 325 D C 1.374 177.652 176.300 -0.036 0.000 1.146 325 D CA 0.206 54.185 54.000 -0.036 0.000 0.897 325 D CB 1.444 42.226 40.800 -0.030 0.000 1.197 325 D HN 0.878 nan 8.370 nan 0.000 0.432 326 V N 0.167 120.062 119.914 -0.031 0.000 2.872 326 V HA 0.103 4.217 4.120 -0.011 0.000 0.307 326 V C 0.532 176.612 176.094 -0.023 0.000 1.072 326 V CA -0.724 61.562 62.300 -0.022 0.000 1.148 326 V CB 0.525 32.340 31.823 -0.013 0.000 0.954 326 V HN 0.391 nan 8.190 nan 0.000 0.490 327 N N 4.552 123.241 118.700 -0.018 0.000 2.439 327 N HA 0.383 5.117 4.740 -0.011 0.000 0.249 327 N C -1.770 173.712 175.510 -0.048 0.000 1.003 327 N CA -2.416 50.616 53.050 -0.030 0.000 0.942 327 N CB 1.597 40.069 38.487 -0.024 0.000 1.115 327 N HN 0.355 nan 8.380 nan 0.000 0.505 328 P HA -0.137 nan 4.420 nan 0.000 0.217 328 P C 0.370 177.596 177.300 -0.123 0.000 1.148 328 P CA 1.399 64.457 63.100 -0.071 0.000 0.834 328 P CB 0.399 32.065 31.700 -0.058 0.000 0.783 329 E N -1.624 118.490 120.200 -0.144 0.000 2.385 329 E HA -0.029 4.314 4.350 -0.011 0.000 0.194 329 E C 1.402 177.772 176.600 -0.383 0.000 1.013 329 E CA 1.292 57.555 56.400 -0.229 0.000 0.866 329 E CB 0.072 29.670 29.700 -0.169 0.000 0.832 329 E HN 0.437 nan 8.360 nan 0.000 0.500 330 T N -0.930 113.471 114.554 -0.254 0.000 2.995 330 T HA -0.061 4.282 4.350 -0.011 0.000 0.170 330 T C 1.331 176.074 174.700 0.072 0.000 0.844 330 T CA 0.192 62.180 62.100 -0.187 0.000 1.137 330 T CB -0.576 68.373 68.868 0.134 0.000 2.193 330 T HN -0.052 nan 8.240 nan 0.000 0.384 331 D N 1.942 122.466 120.400 0.206 0.000 2.378 331 D HA 0.157 4.790 4.640 -0.011 0.000 0.227 331 D C 1.758 178.154 176.300 0.161 0.000 1.012 331 D CA 0.792 54.943 54.000 0.252 0.000 0.905 331 D CB -0.469 40.424 40.800 0.155 0.000 0.895 331 D HN 0.602 nan 8.370 nan 0.000 0.532 332 A N 0.023 122.880 122.820 0.062 0.000 2.206 332 A HA -0.026 4.287 4.320 -0.011 0.000 0.211 332 A C 0.723 178.337 177.584 0.051 0.000 1.158 332 A CA -0.034 52.025 52.037 0.037 0.000 0.761 332 A CB -0.251 18.743 19.000 -0.010 0.000 0.801 332 A HN 0.169 nan 8.150 nan 0.000 0.473 333 N N -0.005 118.732 118.700 0.060 0.000 2.362 333 N HA 0.416 5.150 4.740 -0.011 0.000 0.298 333 N C -0.030 175.675 175.510 0.325 0.000 1.048 333 N CA -0.544 52.562 53.050 0.094 0.000 0.858 333 N CB 1.812 40.174 38.487 -0.209 0.000 1.218 333 N HN -0.030 nan 8.380 nan 0.000 0.488 334 I N 0.370 121.103 120.570 0.271 0.000 3.196 334 I HA 0.236 4.400 4.170 -0.011 0.000 0.248 334 I C 0.954 177.238 176.117 0.280 0.000 1.105 334 I CA 1.004 62.440 61.300 0.227 0.000 1.482 334 I CB -0.357 37.635 38.000 -0.014 0.000 1.400 334 I HN 0.603 nan 8.210 nan 0.000 0.464 335 M N -0.447 119.221 119.600 0.114 0.000 3.008 335 M HA 0.500 4.973 4.480 -0.011 0.000 0.271 335 M C -1.209 174.846 176.300 -0.408 0.000 1.265 335 M CA -0.743 54.557 55.300 0.001 0.000 0.817 335 M CB 3.101 35.549 32.600 -0.253 0.000 1.638 335 M HN -0.026 nan 8.290 nan 0.000 0.479 336 Q N 1.260 120.687 119.800 -0.622 0.000 2.310 336 Q HA 0.557 4.891 4.340 -0.011 0.000 0.270 336 Q C -2.246 173.415 176.000 -0.565 0.000 1.025 336 Q CA -0.515 54.805 55.803 -0.804 0.000 0.772 336 Q CB 1.915 29.896 28.738 -1.262 0.000 1.253 336 Q HN 0.676 nan 8.270 nan 0.000 0.450 337 F N 2.342 122.158 119.950 -0.222 0.000 2.396 337 F HA 0.461 4.982 4.527 -0.010 0.000 0.343 337 F C 0.369 176.037 175.800 -0.221 0.000 1.104 337 F CA -0.434 57.429 58.000 -0.227 0.000 1.161 337 F CB 1.009 39.860 39.000 -0.248 0.000 1.146 337 F HN 0.312 nan 8.300 nan 0.000 0.522 338 R N 2.122 122.608 120.500 -0.024 0.000 2.337 338 R HA 0.442 4.775 4.340 -0.011 0.000 0.319 338 R C -1.109 175.134 176.300 -0.095 0.000 0.954 338 R CA -0.655 55.409 56.100 -0.060 0.000 0.840 338 R CB 1.589 31.851 30.300 -0.065 0.000 1.164 338 R HN 0.433 nan 8.270 nan 0.000 0.472 339 V N 3.098 122.957 119.914 -0.092 0.000 1.973 339 V HA 0.029 4.143 4.120 -0.011 0.000 0.255 339 V C 1.064 177.151 176.094 -0.013 0.000 1.605 339 V CA 0.443 62.688 62.300 -0.092 0.000 1.542 339 V CB -0.379 31.443 31.823 -0.003 0.000 1.504 339 V HN 0.932 nan 8.190 nan 0.000 0.505 340 T N -1.987 112.560 114.554 -0.011 0.000 3.058 340 T HA 0.218 4.562 4.350 -0.011 0.000 0.278 340 T C 0.414 175.133 174.700 0.032 0.000 0.974 340 T CA -0.382 61.724 62.100 0.011 0.000 0.893 340 T CB 0.166 69.031 68.868 -0.005 0.000 1.138 340 T HN 0.400 nan 8.240 nan 0.000 0.529 341 K N 2.898 123.329 120.400 0.051 0.000 2.297 341 K HA 0.409 4.722 4.320 -0.011 0.000 0.286 341 K C -2.760 173.893 176.600 0.088 0.000 1.053 341 K CA -2.157 54.179 56.287 0.081 0.000 0.940 341 K CB 0.547 33.119 32.500 0.120 0.000 1.019 341 K HN 0.043 nan 8.250 nan 0.000 0.475 342 P HA -0.037 nan 4.420 nan 0.000 0.269 342 P C -0.689 176.661 177.300 0.084 0.000 1.209 342 P CA -0.061 63.079 63.100 0.066 0.000 0.776 342 P CB 0.436 32.167 31.700 0.051 0.000 0.876 343 L N 1.912 123.174 121.223 0.065 0.000 2.534 343 L HA 0.007 4.340 4.340 -0.011 0.000 0.271 343 L C 1.638 178.543 176.870 0.058 0.000 1.178 343 L CA 0.057 54.930 54.840 0.054 0.000 0.907 343 L CB 0.120 42.188 42.059 0.015 0.000 1.164 343 L HN 0.490 nan 8.230 nan 0.000 0.482 344 A N 4.142 127.018 122.820 0.093 0.000 2.014 344 A HA -0.011 4.303 4.320 -0.011 0.000 0.218 344 A C 0.756 178.371 177.584 0.052 0.000 1.163 344 A CA 0.993 53.086 52.037 0.095 0.000 0.652 344 A CB -0.015 19.084 19.000 0.166 0.000 0.808 344 A HN 0.799 nan 8.150 nan 0.000 0.449 345 Q N -1.705 118.104 119.800 0.014 0.000 2.804 345 Q HA 0.268 4.602 4.340 -0.011 0.000 0.302 345 Q C -1.085 174.878 176.000 -0.061 0.000 0.885 345 Q CA -0.918 54.876 55.803 -0.016 0.000 0.759 345 Q CB 0.366 29.099 28.738 -0.009 0.000 1.465 345 Q HN 0.146 nan 8.270 nan 0.000 0.432 346 K N 0.881 121.247 120.400 -0.057 0.000 2.527 346 K HA -0.070 4.243 4.320 -0.011 0.000 0.278 346 K C -0.442 176.082 176.600 -0.126 0.000 0.981 346 K CA 0.169 56.412 56.287 -0.074 0.000 1.009 346 K CB 0.305 32.773 32.500 -0.053 0.000 0.895 346 K HN 0.574 nan 8.250 nan 0.000 0.493 347 D N 4.140 124.455 120.400 -0.141 0.000 2.359 347 D HA 0.003 4.637 4.640 -0.011 0.000 0.250 347 D C -0.163 176.058 176.300 -0.131 0.000 1.264 347 D CA 0.390 54.277 54.000 -0.188 0.000 0.911 347 D CB 0.564 41.264 40.800 -0.167 0.000 1.056 347 D HN 0.511 nan 8.370 nan 0.000 0.499 348 E N 1.227 121.348 120.200 -0.132 0.000 2.476 348 E HA 0.044 4.387 4.350 -0.011 0.000 0.196 348 E C 0.427 176.978 176.600 -0.083 0.000 1.029 348 E CA -0.255 56.093 56.400 -0.087 0.000 0.896 348 E CB 0.414 30.073 29.700 -0.067 0.000 1.012 348 E HN 0.480 nan 8.360 nan 0.000 0.475 349 S N 0.452 116.086 115.700 -0.110 0.000 2.614 349 S HA 0.378 4.841 4.470 -0.011 0.000 0.265 349 S C 0.242 174.801 174.600 -0.069 0.000 1.303 349 S CA -0.760 57.385 58.200 -0.091 0.000 1.000 349 S CB 1.362 64.490 63.200 -0.121 0.000 0.935 349 S HN -0.043 nan 8.310 nan 0.000 0.551 350 R N 0.761 121.229 120.500 -0.052 0.000 2.854 350 R HA 0.423 4.756 4.340 -0.011 0.000 0.271 350 R C -0.763 175.514 176.300 -0.040 0.000 0.994 350 R CA -0.836 55.239 56.100 -0.041 0.000 0.945 350 R CB 1.564 31.847 30.300 -0.030 0.000 1.194 350 R HN 0.934 nan 8.270 nan 0.000 0.476 351 K N 0.876 121.252 120.400 -0.040 0.000 2.724 351 K HA 0.339 4.652 4.320 -0.011 0.000 0.198 351 K C -2.120 174.448 176.600 -0.054 0.000 1.099 351 K CA -1.384 54.878 56.287 -0.042 0.000 1.025 351 K CB 0.548 33.025 32.500 -0.038 0.000 1.509 351 K HN 0.229 nan 8.250 nan 0.000 0.564 352 P HA 0.038 nan 4.420 nan 0.000 0.271 352 P C 0.038 177.266 177.300 -0.120 0.000 1.218 352 P CA -0.376 62.684 63.100 -0.066 0.000 0.780 352 P CB 1.574 33.260 31.700 -0.023 0.000 0.901 353 K N 1.755 122.015 120.400 -0.234 0.000 2.137 353 K HA -0.019 4.295 4.320 -0.011 0.000 0.202 353 K C 0.060 176.439 176.600 -0.369 0.000 1.052 353 K CA 1.127 57.186 56.287 -0.381 0.000 0.961 353 K CB -0.589 31.529 32.500 -0.636 0.000 0.741 353 K HN 0.400 nan 8.250 nan 0.000 0.452 354 Y N 1.366 121.656 120.300 -0.016 0.000 2.454 354 Y HA 0.265 4.809 4.550 -0.011 0.000 0.345 354 Y C 0.786 176.668 175.900 -0.030 0.000 0.970 354 Y CA -0.486 57.603 58.100 -0.019 0.000 1.204 354 Y CB 0.717 39.178 38.460 0.002 0.000 1.122 354 Y HN -0.118 nan 8.280 nan 0.000 0.514 355 L N 1.719 122.985 121.223 0.071 0.000 2.433 355 L HA 0.572 4.906 4.340 -0.011 0.000 0.200 355 L C 0.881 177.759 176.870 0.013 0.000 1.059 355 L CA 0.245 55.095 54.840 0.016 0.000 0.835 355 L CB 0.213 42.251 42.059 -0.035 0.000 1.076 355 L HN 0.594 nan 8.230 nan 0.000 0.481 356 A N -0.951 121.859 122.820 -0.018 0.000 2.602 356 A HA 0.527 4.840 4.320 -0.011 0.000 0.290 356 A C -0.756 176.813 177.584 -0.025 0.000 1.114 356 A CA -0.361 51.670 52.037 -0.010 0.000 0.683 356 A CB 1.260 20.258 19.000 -0.004 0.000 1.281 356 A HN -0.102 nan 8.150 nan 0.000 0.416 357 S N -0.397 115.325 115.700 0.037 0.000 2.558 357 S HA 0.347 4.811 4.470 -0.011 0.000 0.288 357 S C -0.465 174.170 174.600 0.059 0.000 1.318 357 S CA 0.134 58.387 58.200 0.087 0.000 1.056 357 S CB -0.351 62.919 63.200 0.116 0.000 0.853 357 S HN 0.382 nan 8.310 nan 0.000 0.505 358 Y N 5.036 125.349 120.300 0.022 0.000 2.497 358 Y HA 0.198 4.742 4.550 -0.011 0.000 0.334 358 Y C -1.134 174.734 175.900 -0.053 0.000 1.199 358 Y CA -1.288 56.789 58.100 -0.039 0.000 1.425 358 Y CB 0.292 38.728 38.460 -0.040 0.000 1.291 358 Y HN 0.621 nan 8.280 nan 0.000 0.562 359 P HA -0.198 nan 4.420 nan 0.000 0.218 359 P C 1.351 178.606 177.300 -0.075 0.000 1.148 359 P CA 2.083 65.001 63.100 -0.303 0.000 0.822 359 P CB 0.094 31.123 31.700 -1.119 0.000 0.784 360 S N -1.420 114.273 115.700 -0.012 0.000 2.507 360 S HA -0.085 4.378 4.470 -0.011 0.000 0.235 360 S C 1.850 176.483 174.600 0.055 0.000 0.988 360 S CA 0.782 58.986 58.200 0.008 0.000 0.944 360 S CB -1.648 61.538 63.200 -0.024 0.000 0.762 360 S HN -0.041 nan 8.310 nan 0.000 0.526 361 V N 1.519 121.493 119.914 0.100 0.000 2.490 361 V HA -0.134 3.980 4.120 -0.011 0.000 0.250 361 V C 1.436 177.626 176.094 0.160 0.000 1.061 361 V CA 1.315 63.690 62.300 0.125 0.000 1.064 361 V CB -0.887 31.020 31.823 0.140 0.000 0.670 361 V HN 0.622 nan 8.190 nan 0.000 0.461 362 Q N 1.032 120.902 119.800 0.118 0.000 2.337 362 Q HA 0.095 4.428 4.340 -0.011 0.000 0.270 362 Q C 0.226 176.260 176.000 0.056 0.000 1.002 362 Q CA 0.129 55.953 55.803 0.034 0.000 0.888 362 Q CB 0.279 29.064 28.738 0.079 0.000 1.222 362 Q HN 0.687 nan 8.270 nan 0.000 0.400 363 H N 0.644 119.744 119.070 0.050 0.000 2.471 363 H HA 0.323 4.872 4.556 -0.011 0.000 0.234 363 H C -0.762 174.590 175.328 0.040 0.000 1.388 363 H CA -0.523 55.547 56.048 0.037 0.000 1.198 363 H CB 0.294 30.071 29.762 0.025 0.000 1.714 363 H HN 0.422 nan 8.280 nan 0.000 0.536 364 E N 1.830 122.036 120.200 0.010 0.000 2.343 364 E HA 0.150 4.493 4.350 -0.011 0.000 0.269 364 E C 0.289 176.925 176.600 0.061 0.000 1.047 364 E CA -0.581 55.829 56.400 0.017 0.000 0.874 364 E CB 1.959 31.665 29.700 0.010 0.000 1.033 364 E HN 0.459 nan 8.360 nan 0.000 0.409 365 R N 2.511 123.047 120.500 0.061 0.000 2.438 365 R HA 0.102 4.435 4.340 -0.011 0.000 0.287 365 R C -0.095 176.244 176.300 0.065 0.000 1.077 365 R CA -0.586 55.551 56.100 0.063 0.000 1.034 365 R CB 0.379 30.713 30.300 0.057 0.000 0.993 365 R HN 0.340 nan 8.270 nan 0.000 0.459 366 I N 5.089 125.698 120.570 0.065 0.000 2.389 366 I HA -0.054 4.109 4.170 -0.011 0.000 0.295 366 I C 1.280 177.437 176.117 0.067 0.000 1.117 366 I CA 0.447 61.791 61.300 0.073 0.000 1.317 366 I CB 0.678 38.719 38.000 0.068 0.000 1.431 366 I HN 0.734 nan 8.210 nan 0.000 0.521 367 Q N 5.326 125.173 119.800 0.079 0.000 2.123 367 Q HA -0.044 4.290 4.340 -0.011 0.000 0.199 367 Q C 0.208 176.239 176.000 0.053 0.000 0.966 367 Q CA 1.502 57.344 55.803 0.064 0.000 0.845 367 Q CB 0.282 29.065 28.738 0.075 0.000 0.907 367 Q HN 0.707 nan 8.270 nan 0.000 0.439 368 N N -1.332 117.410 118.700 0.069 0.000 2.636 368 N HA 0.315 5.049 4.740 -0.011 0.000 0.261 368 N C -1.977 173.571 175.510 0.064 0.000 1.195 368 N CA -0.499 52.578 53.050 0.045 0.000 0.902 368 N CB 1.112 39.611 38.487 0.020 0.000 1.627 368 N HN 0.071 nan 8.380 nan 0.000 0.491 369 I N 2.178 122.761 120.570 0.022 0.000 2.411 369 I HA 0.426 4.590 4.170 -0.011 0.000 0.284 369 I C 0.117 176.194 176.117 -0.067 0.000 1.012 369 I CA -0.586 60.723 61.300 0.016 0.000 1.119 369 I CB 1.357 39.369 38.000 0.020 0.000 1.261 369 I HN 0.182 nan 8.210 nan 0.000 0.448 370 R N 4.155 124.565 120.500 -0.150 0.000 2.229 370 R HA 0.471 4.804 4.340 -0.011 0.000 0.328 370 R C -0.647 175.495 176.300 -0.264 0.000 1.009 370 R CA -0.533 55.363 56.100 -0.340 0.000 0.864 370 R CB 1.549 31.351 30.300 -0.829 0.000 1.085 370 R HN 0.451 nan 8.270 nan 0.000 0.453 371 T N 4.971 119.409 114.554 -0.194 0.000 2.744 371 T HA 0.418 4.761 4.350 -0.011 0.000 0.291 371 T C -0.163 174.451 174.700 -0.143 0.000 0.957 371 T CA -0.396 61.627 62.100 -0.128 0.000 1.002 371 T CB 0.522 69.348 68.868 -0.070 0.000 0.919 371 T HN 0.251 nan 8.240 nan 0.000 0.468 372 L N 3.943 125.100 121.223 -0.108 0.000 2.410 372 L HA 0.580 4.914 4.340 -0.011 0.000 0.270 372 L C -0.039 176.864 176.870 0.054 0.000 0.983 372 L CA -1.056 53.763 54.840 -0.035 0.000 0.822 372 L CB 2.031 44.039 42.059 -0.084 0.000 1.285 372 L HN 0.541 nan 8.230 nan 0.000 0.409 373 K N 3.522 123.980 120.400 0.096 0.000 2.203 373 K HA 0.730 5.044 4.320 -0.011 0.000 0.251 373 K C -1.316 175.352 176.600 0.113 0.000 0.944 373 K CA -0.734 55.614 56.287 0.101 0.000 0.829 373 K CB 1.894 34.486 32.500 0.152 0.000 1.125 373 K HN 0.507 nan 8.250 nan 0.000 0.430 374 L N 3.008 124.284 121.223 0.088 0.000 2.262 374 L HA 0.547 4.880 4.340 -0.011 0.000 0.288 374 L C -0.108 176.771 176.870 0.015 0.000 1.035 374 L CA -0.386 54.460 54.840 0.010 0.000 0.820 374 L CB 0.993 43.026 42.059 -0.043 0.000 1.204 374 L HN 1.018 nan 8.230 nan 0.000 0.424 375 A N 2.753 125.564 122.820 -0.016 0.000 4.106 375 A HA 1.039 5.353 4.320 -0.011 0.000 0.175 375 A C -0.027 177.531 177.584 -0.044 0.000 0.668 375 A CA -0.050 51.992 52.037 0.008 0.000 0.819 375 A CB 1.110 20.136 19.000 0.043 0.000 1.738 375 A HN 0.756 nan 8.150 nan 0.000 0.848 376 G N -2.688 106.089 108.800 -0.037 0.000 2.369 376 G HA2 0.549 4.503 3.960 -0.011 0.000 0.293 376 G HA3 0.549 4.503 3.960 -0.011 0.000 0.293 376 G C -0.543 174.327 174.900 -0.050 0.000 1.301 376 G CA 0.812 45.871 45.100 -0.069 0.000 0.913 376 G HN 1.615 nan 8.290 nan 0.000 0.540 377 T N -1.677 112.837 114.554 -0.067 0.000 2.590 377 T HA 0.718 5.062 4.350 -0.011 0.000 0.282 377 T C -1.399 173.278 174.700 -0.038 0.000 0.989 377 T CA 0.086 62.160 62.100 -0.044 0.000 1.091 377 T CB 1.632 70.474 68.868 -0.042 0.000 1.460 377 T HN 0.829 nan 8.240 nan 0.000 0.499 378 Q N 1.141 120.932 119.800 -0.015 0.000 2.356 378 Q HA 0.474 4.807 4.340 -0.011 0.000 0.270 378 Q C -1.392 174.624 176.000 0.027 0.000 1.058 378 Q CA -0.829 54.981 55.803 0.012 0.000 0.802 378 Q CB 1.612 30.363 28.738 0.021 0.000 1.303 378 Q HN 0.815 nan 8.270 nan 0.000 0.444 379 D N 0.860 121.307 120.400 0.079 0.000 2.478 379 D HA -0.035 4.599 4.640 -0.011 0.000 0.269 379 D C 0.763 177.077 176.300 0.023 0.000 1.232 379 D CA -0.170 53.889 54.000 0.099 0.000 1.059 379 D CB 0.439 41.401 40.800 0.269 0.000 1.104 379 D HN 0.718 nan 8.370 nan 0.000 0.566 380 E N -1.144 118.992 120.200 -0.107 0.000 2.333 380 E HA -0.236 4.108 4.350 -0.011 0.000 0.198 380 E C 0.662 177.074 176.600 -0.314 0.000 1.007 380 E CA 1.028 57.266 56.400 -0.271 0.000 0.845 380 E CB -0.592 28.852 29.700 -0.426 0.000 0.766 380 E HN 0.564 nan 8.360 nan 0.000 0.507 381 Y N -0.102 120.239 120.300 0.067 0.000 2.458 381 Y HA 0.368 4.912 4.550 -0.011 0.000 0.256 381 Y C 1.694 177.623 175.900 0.049 0.000 1.159 381 Y CA 0.054 58.186 58.100 0.053 0.000 1.261 381 Y CB 1.076 39.568 38.460 0.052 0.000 1.119 381 Y HN 0.204 nan 8.280 nan 0.000 0.524 382 G N 0.670 109.564 108.800 0.156 0.000 2.175 382 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.244 382 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.244 382 G C 0.287 175.260 174.900 0.121 0.000 0.982 382 G CA -0.430 44.736 45.100 0.110 0.000 0.641 382 G HN 0.309 nan 8.290 nan 0.000 0.527 383 R N 1.216 121.823 120.500 0.179 0.000 2.490 383 R HA 0.462 4.796 4.340 -0.011 0.000 0.278 383 R C -2.325 174.062 176.300 0.145 0.000 1.069 383 R CA -1.543 54.664 56.100 0.178 0.000 1.080 383 R CB 0.777 31.228 30.300 0.251 0.000 1.030 383 R HN 0.139 nan 8.270 nan 0.000 0.491 384 P HA 0.042 nan 4.420 nan 0.000 0.276 384 P C -0.714 176.578 177.300 -0.014 0.000 1.235 384 P CA -0.128 62.993 63.100 0.035 0.000 0.772 384 P CB 0.882 32.596 31.700 0.023 0.000 0.871 385 V N 5.034 124.859 119.914 -0.147 0.000 2.313 385 V HA 0.196 4.310 4.120 -0.011 0.000 0.278 385 V C 0.368 176.308 176.094 -0.258 0.000 1.017 385 V CA -0.680 61.382 62.300 -0.397 0.000 0.823 385 V CB 0.825 32.327 31.823 -0.535 0.000 1.010 385 V HN 0.336 nan 8.190 nan 0.000 0.443 386 L N 6.487 127.573 121.223 -0.229 0.000 2.319 386 L HA 0.502 4.836 4.340 -0.011 0.000 0.280 386 L C -0.168 176.601 176.870 -0.168 0.000 1.099 386 L CA 0.560 55.286 54.840 -0.189 0.000 0.828 386 L CB 0.613 42.526 42.059 -0.244 0.000 1.150 386 L HN 0.435 nan 8.230 nan 0.000 0.442 387 L N 4.355 125.492 121.223 -0.144 0.000 2.401 387 L HA 0.540 4.873 4.340 -0.011 0.000 0.266 387 L C -0.768 176.036 176.870 -0.111 0.000 0.991 387 L CA -0.751 54.016 54.840 -0.123 0.000 0.818 387 L CB 2.117 44.115 42.059 -0.101 0.000 1.321 387 L HN 0.404 nan 8.230 nan 0.000 0.413 388 L N 3.031 124.175 121.223 -0.131 0.000 2.265 388 L HA 0.327 4.661 4.340 -0.011 0.000 0.288 388 L C 0.257 177.132 176.870 0.008 0.000 1.058 388 L CA -0.320 54.459 54.840 -0.102 0.000 0.809 388 L CB 0.541 42.367 42.059 -0.388 0.000 1.179 388 L HN 0.690 nan 8.230 nan 0.000 0.429 389 N N 2.564 121.305 118.700 0.069 0.000 2.714 389 N HA -0.248 4.486 4.740 -0.011 0.000 0.250 389 N C 0.041 175.560 175.510 0.015 0.000 1.117 389 N CA 0.767 53.852 53.050 0.059 0.000 0.719 389 N CB -1.105 37.429 38.487 0.078 0.000 1.081 389 N HN 0.728 nan 8.380 nan 0.000 0.557 390 N N -1.941 116.756 118.700 -0.006 0.000 2.708 390 N HA -0.218 4.516 4.740 -0.011 0.000 0.249 390 N C -1.008 174.478 175.510 -0.041 0.000 1.097 390 N CA 1.228 54.262 53.050 -0.027 0.000 0.710 390 N CB -0.340 38.137 38.487 -0.017 0.000 1.032 390 N HN 0.450 nan 8.380 nan 0.000 0.551 391 K N 0.877 121.248 120.400 -0.047 0.000 2.164 391 K HA 0.370 4.683 4.320 -0.011 0.000 0.258 391 K C 0.785 177.321 176.600 -0.106 0.000 0.951 391 K CA -0.630 55.615 56.287 -0.071 0.000 0.844 391 K CB 1.760 34.232 32.500 -0.047 0.000 1.099 391 K HN -0.013 nan 8.250 nan 0.000 0.435 392 R N 0.974 121.368 120.500 -0.178 0.000 2.560 392 R HA 0.078 4.411 4.340 -0.011 0.000 0.270 392 R C 1.526 177.725 176.300 -0.167 0.000 1.074 392 R CA -0.367 55.597 56.100 -0.227 0.000 1.140 392 R CB 0.440 30.431 30.300 -0.515 0.000 1.073 392 R HN 0.824 nan 8.270 nan 0.000 0.527 393 W N 4.565 125.745 121.300 -0.199 0.000 2.304 393 W HA -0.284 4.369 4.660 -0.010 0.000 0.315 393 W C 1.491 177.986 176.519 -0.039 0.000 1.233 393 W CA 2.344 59.629 57.345 -0.101 0.000 1.261 393 W CB -0.127 29.314 29.460 -0.033 0.000 1.150 393 W HN 0.775 nan 8.180 nan 0.000 0.494 394 H N -0.492 118.543 119.070 -0.058 0.000 2.547 394 H HA 0.051 4.600 4.556 -0.011 0.000 0.272 394 H C -0.201 175.058 175.328 -0.115 0.000 0.989 394 H CA 0.519 56.486 56.048 -0.135 0.000 1.214 394 H CB -0.724 29.093 29.762 0.090 0.000 1.389 394 H HN -0.071 nan 8.280 nan 0.000 0.577 395 D N 3.468 123.734 120.400 -0.223 0.000 2.382 395 D HA 0.123 4.756 4.640 -0.011 0.000 0.240 395 D C -2.048 174.202 176.300 -0.083 0.000 1.146 395 D CA -1.491 52.453 54.000 -0.093 0.000 0.897 395 D CB 0.692 41.414 40.800 -0.130 0.000 1.197 395 D HN 0.245 nan 8.370 nan 0.000 0.432 396 P HA -0.051 nan 4.420 nan 0.000 0.264 396 P C -0.087 177.184 177.300 -0.048 0.000 1.183 396 P CA -0.250 62.831 63.100 -0.033 0.000 0.763 396 P CB 0.448 32.142 31.700 -0.010 0.000 0.807 397 V N 3.617 123.502 119.914 -0.050 0.000 2.720 397 V HA -0.025 4.089 4.120 -0.011 0.000 0.307 397 V C 1.181 177.269 176.094 -0.011 0.000 1.071 397 V CA 1.846 64.129 62.300 -0.029 0.000 1.199 397 V CB 0.458 32.272 31.823 -0.014 0.000 0.900 397 V HN 0.912 nan 8.190 nan 0.000 0.494 398 T N 2.032 116.590 114.554 0.006 0.000 2.964 398 T HA 0.307 4.651 4.350 -0.011 0.000 0.250 398 T C 0.358 175.029 174.700 -0.048 0.000 0.982 398 T CA -0.194 61.895 62.100 -0.018 0.000 0.959 398 T CB 0.078 68.935 68.868 -0.018 0.000 1.141 398 T HN 0.574 nan 8.240 nan 0.000 0.494 399 E N 3.561 123.757 120.200 -0.008 0.000 1.941 399 E HA 0.366 4.709 4.350 -0.011 0.000 0.275 399 E C -0.208 176.366 176.600 -0.043 0.000 1.113 399 E CA -0.058 56.289 56.400 -0.089 0.000 0.878 399 E CB 0.604 30.268 29.700 -0.060 0.000 1.070 399 E HN 0.529 nan 8.360 nan 0.000 0.399 400 T N 0.551 115.046 114.554 -0.098 0.000 3.466 400 T HA 0.351 4.695 4.350 -0.011 0.000 0.297 400 T C -2.425 172.198 174.700 -0.129 0.000 1.640 400 T CA -2.116 59.940 62.100 -0.074 0.000 1.631 400 T CB 0.250 69.092 68.868 -0.043 0.000 0.928 400 T HN 0.073 nan 8.240 nan 0.000 0.688 401 P HA 0.254 nan 4.420 nan 0.000 0.272 401 P C -0.383 176.826 177.300 -0.151 0.000 1.223 401 P CA -0.376 62.521 63.100 -0.339 0.000 0.784 401 P CB 1.028 32.097 31.700 -1.051 0.000 0.923 402 K N 1.012 121.374 120.400 -0.063 0.000 2.205 402 K HA 0.272 4.585 4.320 -0.011 0.000 0.279 402 K C 0.046 176.682 176.600 0.061 0.000 1.027 402 K CA -0.925 55.367 56.287 0.009 0.000 0.932 402 K CB 1.112 33.623 32.500 0.019 0.000 1.032 402 K HN 0.209 nan 8.250 nan 0.000 0.466 403 V N 2.530 122.489 119.914 0.075 0.000 2.694 403 V HA 0.083 4.196 4.120 -0.011 0.000 0.306 403 V C 1.204 177.344 176.094 0.076 0.000 1.054 403 V CA 2.024 64.382 62.300 0.096 0.000 1.161 403 V CB 0.200 32.074 31.823 0.086 0.000 0.916 403 V HN 1.095 nan 8.190 nan 0.000 0.490 404 G N 3.740 112.583 108.800 0.072 0.000 2.184 404 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.264 404 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.264 404 G C 0.326 175.261 174.900 0.059 0.000 0.975 404 G CA 0.753 45.877 45.100 0.039 0.000 0.642 404 G HN 1.645 nan 8.290 nan 0.000 0.536 405 T N -1.734 112.886 114.554 0.110 0.000 2.945 405 T HA 0.701 5.045 4.350 -0.011 0.000 0.286 405 T C -0.101 174.714 174.700 0.192 0.000 1.025 405 T CA 0.267 62.441 62.100 0.122 0.000 1.039 405 T CB 2.373 71.306 68.868 0.109 0.000 1.068 405 T HN 0.326 nan 8.240 nan 0.000 0.497 406 T N 2.489 117.136 114.554 0.154 0.000 2.824 406 T HA 0.520 4.864 4.350 -0.011 0.000 0.280 406 T C -0.484 174.343 174.700 0.211 0.000 0.995 406 T CA -0.731 61.467 62.100 0.163 0.000 1.009 406 T CB 1.120 70.042 68.868 0.090 0.000 0.955 406 T HN 0.704 nan 8.240 nan 0.000 0.452 407 E N 1.704 122.082 120.200 0.297 0.000 2.336 407 E HA 0.516 4.859 4.350 -0.011 0.000 0.267 407 E C -0.761 176.006 176.600 0.279 0.000 0.906 407 E CA -0.865 55.733 56.400 0.330 0.000 0.781 407 E CB 2.452 32.477 29.700 0.543 0.000 1.261 407 E HN 0.461 nan 8.360 nan 0.000 0.436 408 I N 1.710 122.433 120.570 0.253 0.000 2.336 408 I HA 0.244 4.408 4.170 -0.011 0.000 0.292 408 I C -0.953 175.372 176.117 0.347 0.000 0.991 408 I CA -0.603 60.827 61.300 0.217 0.000 1.227 408 I CB 0.673 38.746 38.000 0.122 0.000 1.366 408 I HN 0.296 nan 8.210 nan 0.000 0.466 409 W N 4.556 125.815 121.300 -0.069 0.000 2.391 409 W HA 0.388 5.042 4.660 -0.011 0.000 0.311 409 W C -0.056 176.403 176.519 -0.100 0.000 1.087 409 W CA -0.854 56.418 57.345 -0.121 0.000 1.209 409 W CB 1.483 30.814 29.460 -0.215 0.000 1.273 409 W HN 0.245 nan 8.180 nan 0.000 0.482 410 S N 4.399 120.143 115.700 0.074 0.000 2.461 410 S HA 0.507 4.970 4.470 -0.011 0.000 0.322 410 S C -0.343 174.269 174.600 0.020 0.000 1.063 410 S CA -0.523 57.703 58.200 0.043 0.000 1.120 410 S CB 0.013 63.227 63.200 0.022 0.000 0.968 410 S HN 0.230 nan 8.310 nan 0.000 0.467 411 I N 4.326 124.932 120.570 0.060 0.000 2.307 411 I HA 0.353 4.516 4.170 -0.011 0.000 0.289 411 I C -0.360 175.790 176.117 0.055 0.000 1.021 411 I CA -0.297 61.053 61.300 0.083 0.000 1.224 411 I CB 0.734 38.826 38.000 0.153 0.000 1.376 411 I HN 0.454 nan 8.210 nan 0.000 0.470 412 I N 6.241 126.802 120.570 -0.016 0.000 2.304 412 I HA 0.192 4.356 4.170 -0.011 0.000 0.291 412 I C 0.120 176.249 176.117 0.021 0.000 1.018 412 I CA -0.237 60.975 61.300 -0.147 0.000 1.260 412 I CB 0.732 38.447 38.000 -0.474 0.000 1.390 412 I HN 0.516 nan 8.210 nan 0.000 0.475 413 N N 9.378 128.202 118.700 0.206 0.000 2.707 413 N HA 0.317 5.051 4.740 -0.011 0.000 0.235 413 N C -2.127 173.619 175.510 0.393 0.000 1.028 413 N CA -2.310 50.909 53.050 0.282 0.000 0.906 413 N CB 1.286 39.951 38.487 0.297 0.000 1.131 413 N HN 0.247 nan 8.380 nan 0.000 0.509 414 P HA 0.090 nan 4.420 nan 0.000 0.261 414 P C 0.176 177.598 177.300 0.203 0.000 1.352 414 P CA 0.072 63.381 63.100 0.348 0.000 0.891 414 P CB -0.129 31.836 31.700 0.442 0.000 1.383 415 T N -2.779 111.897 114.554 0.203 0.000 2.810 415 T HA 0.310 4.654 4.350 -0.011 0.000 0.277 415 T C 1.297 176.077 174.700 0.135 0.000 0.973 415 T CA -0.542 61.666 62.100 0.180 0.000 0.949 415 T CB 1.183 70.211 68.868 0.267 0.000 1.075 415 T HN -0.138 nan 8.240 nan 0.000 0.537 416 R N -0.348 120.216 120.500 0.106 0.000 2.275 416 R HA 0.253 4.587 4.340 -0.011 0.000 0.199 416 R C 1.177 177.509 176.300 0.053 0.000 0.989 416 R CA 0.463 56.601 56.100 0.063 0.000 1.016 416 R CB -0.095 30.233 30.300 0.047 0.000 0.918 416 R HN 0.807 nan 8.270 nan 0.000 0.473 417 G N -0.949 107.885 108.800 0.057 0.000 2.714 417 G HA2 0.304 4.257 3.960 -0.011 0.000 0.292 417 G HA3 0.304 4.257 3.960 -0.011 0.000 0.292 417 G C -0.877 173.988 174.900 -0.059 0.000 1.308 417 G CA -0.461 44.631 45.100 -0.013 0.000 0.964 417 G HN -0.131 nan 8.290 nan 0.000 0.484 418 T N 1.151 115.673 114.554 -0.053 0.000 2.907 418 T HA 0.380 4.723 4.350 -0.011 0.000 0.298 418 T C -0.608 173.964 174.700 -0.213 0.000 1.017 418 T CA 0.192 62.286 62.100 -0.009 0.000 1.118 418 T CB 0.291 69.228 68.868 0.114 0.000 0.948 418 T HN 0.372 nan 8.240 nan 0.000 0.531 419 H N 3.354 122.519 119.070 0.159 0.000 2.589 419 H HA 0.275 4.825 4.556 -0.010 0.000 0.335 419 H C -2.529 172.907 175.328 0.179 0.000 1.019 419 H CA -2.150 54.015 56.048 0.194 0.000 1.213 419 H CB 1.898 31.799 29.762 0.232 0.000 1.472 419 H HN 0.352 nan 8.280 nan 0.000 0.508 420 P HA 0.101 nan 4.420 nan 0.000 0.277 420 P C -0.100 177.416 177.300 0.360 0.000 1.354 420 P CA -0.308 62.958 63.100 0.277 0.000 0.891 420 P CB 0.367 32.211 31.700 0.239 0.000 1.058 421 I N 4.306 125.094 120.570 0.364 0.000 2.395 421 I HA 0.207 4.370 4.170 -0.011 0.000 0.289 421 I C 0.683 177.086 176.117 0.476 0.000 1.023 421 I CA -0.329 61.217 61.300 0.410 0.000 1.350 421 I CB -0.088 38.161 38.000 0.414 0.000 1.409 421 I HN 0.452 nan 8.210 nan 0.000 0.507 422 H N 6.484 125.739 119.070 0.309 0.000 2.489 422 H HA 0.622 5.171 4.556 -0.011 0.000 0.343 422 H C -1.486 174.046 175.328 0.341 0.000 1.086 422 H CA -0.626 55.603 56.048 0.302 0.000 1.198 422 H CB 1.348 31.258 29.762 0.247 0.000 1.490 422 H HN 0.333 nan 8.280 nan 0.000 0.504 423 L N 5.517 126.689 121.223 -0.085 0.000 2.296 423 L HA 0.288 4.621 4.340 -0.011 0.000 0.286 423 L C 0.422 177.094 176.870 -0.330 0.000 1.023 423 L CA -0.302 54.491 54.840 -0.078 0.000 0.812 423 L CB 1.065 43.084 42.059 -0.067 0.000 1.223 423 L HN 0.751 nan 8.230 nan 0.000 0.421 424 H N 2.783 121.699 119.070 -0.257 0.000 2.671 424 H HA 0.172 4.722 4.556 -0.011 0.000 0.372 424 H C 0.813 176.065 175.328 -0.126 0.000 1.227 424 H CA -0.160 55.825 56.048 -0.105 0.000 1.426 424 H CB 1.265 31.119 29.762 0.153 0.000 1.480 424 H HN 0.632 nan 8.280 nan 0.000 0.611 425 L N 0.438 121.643 121.223 -0.030 0.000 3.159 425 L HA -0.305 4.029 4.340 -0.011 0.000 0.370 425 L C -0.115 176.645 176.870 -0.184 0.000 1.458 425 L CA 2.254 56.973 54.840 -0.201 0.000 3.093 425 L CB -1.429 40.262 42.059 -0.613 0.000 1.152 425 L HN 0.450 nan 8.230 nan 0.000 0.779 426 V N -0.722 119.069 119.914 -0.204 0.000 2.837 426 V HA 0.866 4.980 4.120 -0.011 0.000 0.310 426 V C 0.422 176.400 176.094 -0.193 0.000 1.059 426 V CA 0.068 62.215 62.300 -0.255 0.000 1.004 426 V CB 1.610 33.185 31.823 -0.413 0.000 1.045 426 V HN 0.869 nan 8.190 nan 0.000 0.465 427 S N 2.895 118.446 115.700 -0.249 0.000 2.537 427 S HA 0.893 5.357 4.470 -0.011 0.000 0.301 427 S C -0.701 173.861 174.600 -0.063 0.000 1.092 427 S CA -0.637 57.417 58.200 -0.244 0.000 1.048 427 S CB 1.405 64.464 63.200 -0.236 0.000 1.053 427 S HN 1.303 nan 8.310 nan 0.000 0.501 428 F N -0.960 119.070 119.950 0.133 0.000 2.631 428 F HA 0.796 5.317 4.527 -0.011 0.000 0.328 428 F C -0.199 175.706 175.800 0.175 0.000 1.067 428 F CA -1.602 56.478 58.000 0.134 0.000 0.969 428 F CB 1.048 39.988 39.000 -0.099 0.000 1.332 428 F HN 0.481 nan 8.300 nan 0.000 0.490 429 R N 0.751 121.439 120.500 0.314 0.000 2.428 429 R HA 0.675 5.008 4.340 -0.011 0.000 0.294 429 R C -1.298 175.111 176.300 0.181 0.000 1.000 429 R CA -1.066 55.059 56.100 0.041 0.000 0.960 429 R CB 1.932 32.162 30.300 -0.116 0.000 1.076 429 R HN 0.563 nan 8.270 nan 0.000 0.475 430 V N 4.944 124.925 119.914 0.111 0.000 2.432 430 V HA 0.106 4.220 4.120 -0.011 0.000 0.275 430 V C 1.173 177.299 176.094 0.053 0.000 1.043 430 V CA -0.136 62.237 62.300 0.122 0.000 0.925 430 V CB 1.121 33.017 31.823 0.121 0.000 0.985 430 V HN 0.728 nan 8.190 nan 0.000 0.466 431 L N 2.902 124.156 121.223 0.051 0.000 2.185 431 L HA 0.313 4.646 4.340 -0.011 0.000 0.198 431 L C 0.286 177.173 176.870 0.029 0.000 1.079 431 L CA 0.702 55.560 54.840 0.030 0.000 0.780 431 L CB 0.096 42.172 42.059 0.029 0.000 0.955 431 L HN 0.909 nan 8.230 nan 0.000 0.462 432 D N -2.178 118.244 120.400 0.037 0.000 2.764 432 D HA 0.347 4.980 4.640 -0.011 0.000 0.293 432 D C -0.818 175.512 176.300 0.050 0.000 1.287 432 D CA -0.752 53.268 54.000 0.034 0.000 0.768 432 D CB 1.099 41.901 40.800 0.004 0.000 1.288 432 D HN -0.138 nan 8.370 nan 0.000 0.426 433 R N -0.480 120.054 120.500 0.056 0.000 2.686 433 R HA 0.811 5.145 4.340 -0.011 0.000 0.286 433 R C -0.779 175.551 176.300 0.050 0.000 0.969 433 R CA -1.028 55.124 56.100 0.086 0.000 0.898 433 R CB 2.619 33.005 30.300 0.142 0.000 1.183 433 R HN 0.466 nan 8.270 nan 0.000 0.456 434 R N 2.608 123.152 120.500 0.073 0.000 2.522 434 R HA 0.359 4.692 4.340 -0.011 0.000 0.283 434 R C -2.770 173.662 176.300 0.219 0.000 1.074 434 R CA -1.834 54.279 56.100 0.023 0.000 0.925 434 R CB 2.208 32.332 30.300 -0.294 0.000 1.205 434 R HN 0.362 nan 8.270 nan 0.000 0.436 435 P HA 0.183 nan 4.420 nan 0.000 0.275 435 P C -1.219 176.316 177.300 0.392 0.000 1.228 435 P CA -0.022 63.207 63.100 0.215 0.000 0.786 435 P CB 0.521 32.277 31.700 0.094 0.000 0.927 436 F N -0.726 119.325 119.950 0.168 0.000 2.640 436 F HA 0.560 5.081 4.527 -0.010 0.000 0.324 436 F C -0.500 175.337 175.800 0.062 0.000 1.077 436 F CA -1.565 56.503 58.000 0.113 0.000 0.965 436 F CB 0.688 39.688 39.000 -0.001 0.000 1.351 436 F HN 0.057 nan 8.300 nan 0.000 0.487 437 D N 1.979 122.491 120.400 0.186 0.000 2.344 437 D HA 0.214 4.848 4.640 -0.011 0.000 0.253 437 D C 1.150 177.540 176.300 0.149 0.000 1.255 437 D CA 0.258 54.312 54.000 0.089 0.000 0.894 437 D CB 0.622 41.496 40.800 0.122 0.000 1.067 437 D HN 0.656 nan 8.370 nan 0.000 0.492 438 I N 3.123 123.653 120.570 -0.066 0.000 2.202 438 I HA -0.266 3.898 4.170 -0.011 0.000 0.242 438 I C 2.424 178.649 176.117 0.179 0.000 1.091 438 I CA 0.959 62.280 61.300 0.036 0.000 1.368 438 I CB -0.161 37.781 38.000 -0.096 0.000 1.058 438 I HN 0.431 nan 8.210 nan 0.000 0.410 439 A N 1.131 124.010 122.820 0.098 0.000 1.883 439 A HA -0.297 4.016 4.320 -0.011 0.000 0.217 439 A C 2.348 179.996 177.584 0.107 0.000 1.186 439 A CA 2.345 54.435 52.037 0.089 0.000 0.624 439 A CB -0.684 18.347 19.000 0.052 0.000 0.822 439 A HN 0.384 nan 8.150 nan 0.000 0.444 440 R N -1.630 118.945 120.500 0.124 0.000 2.083 440 R HA -0.203 4.131 4.340 -0.011 0.000 0.237 440 R C 2.004 178.386 176.300 0.137 0.000 1.137 440 R CA 2.219 58.387 56.100 0.113 0.000 0.951 440 R CB -0.958 29.410 30.300 0.115 0.000 0.851 440 R HN 0.559 nan 8.270 nan 0.000 0.434 441 Y N 1.026 121.398 120.300 0.121 0.000 2.181 441 Y HA -0.188 4.356 4.550 -0.011 0.000 0.288 441 Y C 2.091 178.038 175.900 0.078 0.000 1.146 441 Y CA 2.174 60.339 58.100 0.108 0.000 1.164 441 Y CB -0.091 38.505 38.460 0.226 0.000 0.982 441 Y HN 0.262 nan 8.280 nan 0.000 0.515 442 Q N -0.311 119.581 119.800 0.153 0.000 2.119 442 Q HA -0.196 4.138 4.340 -0.011 0.000 0.201 442 Q C 2.072 178.052 176.000 -0.033 0.000 0.972 442 Q CA 1.844 57.678 55.803 0.051 0.000 0.847 442 Q CB -0.079 28.724 28.738 0.109 0.000 0.903 442 Q HN 0.601 nan 8.270 nan 0.000 0.433 443 E N -0.351 119.842 120.200 -0.012 0.000 2.112 443 E HA -0.095 4.248 4.350 -0.011 0.000 0.190 443 E C 1.610 178.174 176.600 -0.060 0.000 0.979 443 E CA 1.395 57.780 56.400 -0.024 0.000 0.814 443 E CB 0.284 29.984 29.700 0.001 0.000 0.762 443 E HN 0.273 nan 8.360 nan 0.000 0.460 444 S N -2.370 113.275 115.700 -0.092 0.000 2.728 444 S HA 0.278 4.741 4.470 -0.011 0.000 0.257 444 S C 1.459 175.950 174.600 -0.181 0.000 1.060 444 S CA 0.222 58.361 58.200 -0.103 0.000 1.126 444 S CB 1.100 64.267 63.200 -0.056 0.000 1.099 444 S HN 0.298 nan 8.310 nan 0.000 0.617 445 G N 1.527 110.119 108.800 -0.346 0.000 2.168 445 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.263 445 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.263 445 G C -0.265 174.443 174.900 -0.321 0.000 0.977 445 G CA 0.439 45.190 45.100 -0.582 0.000 0.659 445 G HN 0.542 nan 8.290 nan 0.000 0.533 446 E N -0.452 119.671 120.200 -0.128 0.000 2.259 446 E HA 0.476 4.820 4.350 -0.011 0.000 0.281 446 E C -0.107 176.555 176.600 0.104 0.000 1.027 446 E CA -0.850 55.545 56.400 -0.008 0.000 0.838 446 E CB 1.757 31.449 29.700 -0.014 0.000 1.066 446 E HN 0.190 nan 8.360 nan 0.000 0.401 447 L N 2.725 123.964 121.223 0.026 0.000 2.259 447 L HA 0.177 4.511 4.340 -0.011 0.000 0.288 447 L C -0.230 176.487 176.870 -0.255 0.000 1.051 447 L CA -0.003 54.752 54.840 -0.141 0.000 0.824 447 L CB 0.919 42.774 42.059 -0.340 0.000 1.206 447 L HN 0.283 nan 8.230 nan 0.000 0.429 448 S N 4.594 120.217 115.700 -0.129 0.000 2.594 448 S HA 0.459 4.922 4.470 -0.011 0.000 0.322 448 S C -0.739 173.856 174.600 -0.008 0.000 1.085 448 S CA -0.497 57.655 58.200 -0.079 0.000 1.116 448 S CB 0.056 63.274 63.200 0.030 0.000 0.979 448 S HN 0.361 nan 8.310 nan 0.000 0.465 449 Y N 2.658 123.037 120.300 0.132 0.000 2.511 449 Y HA 0.172 4.716 4.550 -0.011 0.000 0.332 449 Y C 2.019 177.980 175.900 0.103 0.000 1.177 449 Y CA -0.055 58.127 58.100 0.138 0.000 1.422 449 Y CB 0.705 39.225 38.460 0.100 0.000 1.271 449 Y HN 0.711 nan 8.280 nan 0.000 0.550 450 T N -0.894 113.824 114.554 0.273 0.000 3.176 450 T HA 0.606 4.950 4.350 -0.011 0.000 0.263 450 T C 0.367 175.138 174.700 0.118 0.000 1.021 450 T CA 0.120 62.311 62.100 0.151 0.000 0.905 450 T CB -0.547 68.379 68.868 0.097 0.000 1.057 450 T HN 0.883 nan 8.240 nan 0.000 0.558 451 G N 1.632 110.512 108.800 0.133 0.000 2.387 451 G HA2 0.539 4.493 3.960 -0.011 0.000 0.294 451 G HA3 0.539 4.493 3.960 -0.011 0.000 0.294 451 G C -3.407 171.512 174.900 0.032 0.000 1.509 451 G CA -1.081 44.062 45.100 0.072 0.000 0.806 451 G HN 0.024 nan 8.290 nan 0.000 0.546 452 P HA 0.472 nan 4.420 nan 0.000 0.274 452 P C 0.160 177.419 177.300 -0.068 0.000 1.246 452 P CA 0.005 63.084 63.100 -0.036 0.000 0.795 452 P CB 1.010 32.702 31.700 -0.013 0.000 1.006 453 A N 1.315 124.074 122.820 -0.103 0.000 2.440 453 A HA 0.365 4.679 4.320 -0.011 0.000 0.251 453 A C -0.073 177.491 177.584 -0.034 0.000 1.089 453 A CA -0.239 51.742 52.037 -0.095 0.000 0.779 453 A CB -0.230 18.702 19.000 -0.113 0.000 1.022 453 A HN 0.341 nan 8.150 nan 0.000 0.492 454 V N 5.778 125.687 119.914 -0.008 0.000 2.357 454 V HA 0.355 4.468 4.120 -0.011 0.000 0.284 454 V C -1.965 174.144 176.094 0.026 0.000 1.018 454 V CA -1.436 60.873 62.300 0.016 0.000 0.841 454 V CB 1.347 33.190 31.823 0.034 0.000 0.991 454 V HN 0.887 nan 8.190 nan 0.000 0.437 455 P HA 0.225 nan 4.420 nan 0.000 0.271 455 P C -2.619 174.707 177.300 0.043 0.000 1.233 455 P CA -1.293 61.823 63.100 0.026 0.000 0.789 455 P CB -0.186 31.524 31.700 0.018 0.000 0.951 456 P HA 0.172 nan 4.420 nan 0.000 0.272 456 P C -2.214 175.118 177.300 0.054 0.000 1.223 456 P CA -1.201 61.933 63.100 0.058 0.000 0.784 456 P CB -1.037 30.690 31.700 0.045 0.000 0.923 457 P HA 0.130 nan 4.420 nan 0.000 0.271 457 P C -2.018 175.310 177.300 0.047 0.000 1.233 457 P CA -1.427 61.713 63.100 0.067 0.000 0.789 457 P CB -0.708 31.048 31.700 0.094 0.000 0.951 458 P HA -0.141 nan 4.420 nan 0.000 0.217 458 P C 1.682 178.970 177.300 -0.019 0.000 1.148 458 P CA 1.655 64.765 63.100 0.017 0.000 0.828 458 P CB -0.285 31.430 31.700 0.024 0.000 0.783 459 S N -0.593 115.108 115.700 0.002 0.000 2.419 459 S HA -0.161 4.302 4.470 -0.011 0.000 0.235 459 S C 1.214 175.755 174.600 -0.097 0.000 1.019 459 S CA 1.218 59.386 58.200 -0.054 0.000 0.982 459 S CB -0.664 62.576 63.200 0.067 0.000 0.789 459 S HN 0.408 nan 8.310 nan 0.000 0.490 460 E N -0.258 119.924 120.200 -0.030 0.000 2.585 460 E HA 0.166 4.509 4.350 -0.011 0.000 0.206 460 E C 0.603 177.168 176.600 -0.057 0.000 1.007 460 E CA -0.087 56.295 56.400 -0.030 0.000 1.028 460 E CB 0.406 30.133 29.700 0.044 0.000 1.087 460 E HN 0.287 nan 8.360 nan 0.000 0.455 461 K N 0.172 120.520 120.400 -0.088 0.000 2.374 461 K HA 0.103 4.417 4.320 -0.011 0.000 0.196 461 K C 0.936 177.399 176.600 -0.229 0.000 1.023 461 K CA -0.064 56.160 56.287 -0.105 0.000 1.103 461 K CB 0.957 33.438 32.500 -0.032 0.000 0.848 461 K HN 0.082 nan 8.250 nan 0.000 0.528 462 G N 0.373 109.012 108.800 -0.269 0.000 3.075 462 G HA2 0.212 4.165 3.960 -0.011 0.000 0.156 462 G HA3 0.212 4.165 3.960 -0.011 0.000 0.156 462 G C -1.274 173.324 174.900 -0.503 0.000 1.403 462 G CA -0.669 44.192 45.100 -0.399 0.000 1.033 462 G HN 0.134 nan 8.290 nan 0.000 0.589 463 W N 0.723 121.934 121.300 -0.150 0.000 2.478 463 W HA 0.636 5.289 4.660 -0.011 0.000 0.318 463 W C 0.102 176.454 176.519 -0.278 0.000 1.062 463 W CA -0.660 56.566 57.345 -0.198 0.000 1.210 463 W CB 1.739 31.091 29.460 -0.179 0.000 1.325 463 W HN -0.043 nan 8.180 nan 0.000 0.496 464 K N 1.656 121.926 120.400 -0.218 0.000 2.340 464 K HA 0.247 4.560 4.320 -0.011 0.000 0.244 464 K C -0.048 175.982 176.600 -0.951 0.000 0.973 464 K CA -0.518 55.492 56.287 -0.462 0.000 0.828 464 K CB 2.036 34.315 32.500 -0.369 0.000 1.226 464 K HN 0.600 nan 8.250 nan 0.000 0.437 465 D N -1.968 118.138 120.400 -0.490 0.000 2.502 465 D HA 0.049 4.683 4.640 -0.011 0.000 0.232 465 D C -0.473 176.072 176.300 0.408 0.000 1.137 465 D CA 0.098 53.969 54.000 -0.215 0.000 0.827 465 D CB 0.604 41.454 40.800 0.084 0.000 1.141 465 D HN 0.255 nan 8.370 nan 0.000 0.517 466 T N 0.785 115.540 114.554 0.336 0.000 2.881 466 T HA 0.560 4.904 4.350 -0.011 0.000 0.291 466 T C -1.366 173.555 174.700 0.368 0.000 0.990 466 T CA -0.480 61.892 62.100 0.453 0.000 0.976 466 T CB 1.698 70.759 68.868 0.322 0.000 0.970 466 T HN 0.096 nan 8.240 nan 0.000 0.438 467 I N 2.615 123.440 120.570 0.426 0.000 2.533 467 I HA 0.322 4.486 4.170 -0.011 0.000 0.290 467 I C -0.575 175.671 176.117 0.215 0.000 1.056 467 I CA -0.547 60.956 61.300 0.338 0.000 1.057 467 I CB 2.142 40.424 38.000 0.470 0.000 1.240 467 I HN 0.533 nan 8.210 nan 0.000 0.423 468 Q N 6.027 125.892 119.800 0.108 0.000 2.286 468 Q HA 0.498 4.831 4.340 -0.011 0.000 0.265 468 Q C -0.361 175.519 176.000 -0.200 0.000 1.080 468 Q CA -0.293 55.483 55.803 -0.046 0.000 0.906 468 Q CB 0.828 29.491 28.738 -0.125 0.000 1.227 468 Q HN 0.706 nan 8.270 nan 0.000 0.409 469 A N 4.458 127.255 122.820 -0.038 0.000 2.478 469 A HA 0.271 4.584 4.320 -0.011 0.000 0.327 469 A C -0.901 176.703 177.584 0.033 0.000 1.431 469 A CA -0.532 51.518 52.037 0.022 0.000 1.014 469 A CB -0.120 18.988 19.000 0.179 0.000 1.143 469 A HN 0.755 nan 8.150 nan 0.000 0.532 470 H N 1.300 120.469 119.070 0.166 0.000 2.679 470 H HA 0.401 4.950 4.556 -0.011 0.000 0.369 470 H C 1.050 176.457 175.328 0.132 0.000 1.178 470 H CA 0.460 56.583 56.048 0.126 0.000 1.419 470 H CB 0.908 30.726 29.762 0.093 0.000 1.458 470 H HN 0.805 nan 8.280 nan 0.000 0.605 471 A N 1.416 124.374 122.820 0.230 0.000 2.498 471 A HA 0.368 4.682 4.320 -0.011 0.000 0.239 471 A C 1.497 179.111 177.584 0.050 0.000 1.068 471 A CA 0.301 52.419 52.037 0.135 0.000 0.766 471 A CB -0.892 18.156 19.000 0.081 0.000 1.003 471 A HN 1.152 nan 8.150 nan 0.000 0.497 472 G N 1.398 110.155 108.800 -0.072 0.000 2.179 472 G HA2 -0.201 3.752 3.960 -0.011 0.000 0.257 472 G HA3 -0.201 3.752 3.960 -0.011 0.000 0.257 472 G C -0.115 174.600 174.900 -0.308 0.000 1.010 472 G CA 0.797 45.618 45.100 -0.465 0.000 0.736 472 G HN 0.949 nan 8.290 nan 0.000 0.513 473 E N -1.366 118.958 120.200 0.207 0.000 2.343 473 E HA 0.580 4.924 4.350 -0.011 0.000 0.270 473 E C -0.637 176.270 176.600 0.511 0.000 0.895 473 E CA -1.090 55.551 56.400 0.403 0.000 0.767 473 E CB 2.715 32.575 29.700 0.267 0.000 1.248 473 E HN 0.073 nan 8.360 nan 0.000 0.440 474 V N 2.625 122.782 119.914 0.405 0.000 2.370 474 V HA 0.230 4.343 4.120 -0.011 0.000 0.279 474 V C -0.568 175.622 176.094 0.160 0.000 1.029 474 V CA -0.624 61.801 62.300 0.208 0.000 0.870 474 V CB 1.010 32.950 31.823 0.196 0.000 0.984 474 V HN 0.432 nan 8.190 nan 0.000 0.451 475 L N 7.067 128.367 121.223 0.128 0.000 2.282 475 L HA 0.614 4.947 4.340 -0.011 0.000 0.288 475 L C -0.035 176.880 176.870 0.075 0.000 1.033 475 L CA 0.023 54.924 54.840 0.103 0.000 0.807 475 L CB 1.116 43.237 42.059 0.103 0.000 1.209 475 L HN 0.554 nan 8.230 nan 0.000 0.423 476 R N 6.687 127.223 120.500 0.060 0.000 2.387 476 R HA 0.674 5.008 4.340 -0.011 0.000 0.314 476 R C -0.794 175.524 176.300 0.030 0.000 0.958 476 R CA -0.655 55.475 56.100 0.049 0.000 0.846 476 R CB 1.524 31.851 30.300 0.046 0.000 1.147 476 R HN 0.818 nan 8.270 nan 0.000 0.447 477 I N -1.400 119.166 120.570 -0.008 0.000 2.892 477 I HA 0.866 5.029 4.170 -0.011 0.000 0.306 477 I C -0.867 175.226 176.117 -0.040 0.000 1.078 477 I CA -1.196 60.062 61.300 -0.070 0.000 1.032 477 I CB 2.475 40.231 38.000 -0.406 0.000 1.229 477 I HN 0.534 nan 8.210 nan 0.000 0.435 478 A N 3.259 126.081 122.820 0.003 0.000 2.343 478 A HA 0.925 5.239 4.320 -0.011 0.000 0.308 478 A C -0.669 176.922 177.584 0.011 0.000 1.092 478 A CA -0.466 51.584 52.037 0.021 0.000 0.751 478 A CB 1.314 20.349 19.000 0.057 0.000 1.203 478 A HN 1.216 nan 8.150 nan 0.000 0.452 479 A N 1.778 124.526 122.820 -0.120 0.000 2.393 479 A HA 0.776 5.090 4.320 -0.011 0.000 0.306 479 A C -0.194 177.173 177.584 -0.362 0.000 1.050 479 A CA -0.451 51.394 52.037 -0.321 0.000 0.724 479 A CB 1.081 19.609 19.000 -0.787 0.000 1.248 479 A HN 0.739 nan 8.150 nan 0.000 0.424 480 T N 2.526 116.903 114.554 -0.295 0.000 2.728 480 T HA 0.449 4.793 4.350 -0.011 0.000 0.296 480 T C -0.731 173.763 174.700 -0.343 0.000 0.940 480 T CA 0.419 62.402 62.100 -0.195 0.000 1.013 480 T CB -0.406 68.400 68.868 -0.103 0.000 0.912 480 T HN 0.315 nan 8.240 nan 0.000 0.484 481 F N 3.118 123.031 119.950 -0.062 0.000 2.404 481 F HA 0.599 5.120 4.527 -0.011 0.000 0.359 481 F C 1.201 176.951 175.800 -0.084 0.000 1.134 481 F CA 0.058 58.012 58.000 -0.078 0.000 1.160 481 F CB 0.636 39.617 39.000 -0.030 0.000 1.186 481 F HN 0.823 nan 8.300 nan 0.000 0.526 482 G N 3.786 112.563 108.800 -0.038 0.000 2.315 482 G HA2 0.215 4.169 3.960 -0.011 0.000 0.294 482 G HA3 0.215 4.169 3.960 -0.011 0.000 0.294 482 G C -2.680 172.073 174.900 -0.245 0.000 1.300 482 G CA -0.820 44.220 45.100 -0.100 0.000 0.843 482 G HN 0.173 nan 8.290 nan 0.000 0.527 483 P HA 0.146 nan 4.420 nan 0.000 0.245 483 P C -0.304 176.809 177.300 -0.312 0.000 1.206 483 P CA 0.497 63.362 63.100 -0.392 0.000 0.781 483 P CB 0.050 31.426 31.700 -0.540 0.000 0.994 484 Y N 0.743 121.064 120.300 0.034 0.000 2.334 484 Y HA 0.322 4.865 4.550 -0.011 0.000 0.328 484 Y C 1.466 177.463 175.900 0.162 0.000 1.130 484 Y CA -1.052 57.110 58.100 0.103 0.000 1.163 484 Y CB 0.967 39.525 38.460 0.163 0.000 1.207 484 Y HN -0.143 nan 8.280 nan 0.000 0.471 485 S N 1.005 116.899 115.700 0.323 0.000 2.646 485 S HA 0.935 5.398 4.470 -0.011 0.000 0.276 485 S C 0.150 174.928 174.600 0.298 0.000 1.222 485 S CA 0.004 58.367 58.200 0.271 0.000 1.014 485 S CB 1.637 64.933 63.200 0.160 0.000 0.991 485 S HN 1.248 nan 8.310 nan 0.000 0.533 486 G N 0.499 109.454 108.800 0.258 0.000 2.350 486 G HA2 0.345 4.298 3.960 -0.011 0.000 0.282 486 G HA3 0.345 4.298 3.960 -0.011 0.000 0.282 486 G C -1.603 173.295 174.900 -0.005 0.000 1.314 486 G CA -1.114 44.019 45.100 0.055 0.000 0.915 486 G HN 0.826 nan 8.290 nan 0.000 0.499 487 R N 0.129 120.468 120.500 -0.268 0.000 2.198 487 R HA 0.737 5.071 4.340 -0.011 0.000 0.339 487 R C -1.121 174.946 176.300 -0.389 0.000 1.020 487 R CA -0.451 55.502 56.100 -0.245 0.000 0.864 487 R CB -0.354 29.736 30.300 -0.350 0.000 1.105 487 R HN 0.517 nan 8.270 nan 0.000 0.463 488 Y N 1.739 122.128 120.300 0.149 0.000 2.968 488 Y HA 0.698 5.242 4.550 -0.011 0.000 0.316 488 Y C -0.262 175.793 175.900 0.260 0.000 1.359 488 Y CA -0.835 57.399 58.100 0.224 0.000 1.107 488 Y CB 1.382 39.982 38.460 0.232 0.000 1.374 488 Y HN 0.171 nan 8.280 nan 0.000 0.621 489 V N 0.035 120.126 119.914 0.295 0.000 3.114 489 V HA 0.418 4.532 4.120 -0.011 0.000 0.308 489 V C -1.589 174.704 176.094 0.332 0.000 1.168 489 V CA -0.997 61.413 62.300 0.184 0.000 1.015 489 V CB 2.533 34.227 31.823 -0.216 0.000 1.050 489 V HN 0.798 nan 8.190 nan 0.000 0.433 490 W N 3.087 124.536 121.300 0.249 0.000 3.032 490 W HA 0.895 5.548 4.660 -0.011 0.000 0.335 490 W C -1.394 175.345 176.519 0.368 0.000 1.154 490 W CA -0.784 56.724 57.345 0.272 0.000 1.204 490 W CB 1.259 30.922 29.460 0.338 0.000 1.416 490 W HN 0.938 nan 8.180 nan 0.000 0.521 491 H N 0.013 119.204 119.070 0.201 0.000 2.987 491 H HA 0.418 4.968 4.556 -0.011 0.000 0.316 491 H C -1.493 173.968 175.328 0.221 0.000 1.380 491 H CA -0.965 55.091 56.048 0.015 0.000 1.160 491 H CB 0.991 30.766 29.762 0.022 0.000 1.865 491 H HN 0.710 nan 8.280 nan 0.000 0.521 492 C N 1.820 121.273 119.300 0.256 0.000 2.593 492 C HA 0.165 4.618 4.460 -0.011 0.000 0.409 492 C C 1.139 176.382 174.990 0.421 0.000 1.304 492 C CA -0.100 59.116 59.018 0.330 0.000 2.007 492 C CB -0.659 27.288 27.740 0.344 0.000 2.614 492 C HN 0.997 nan 8.230 nan 0.000 0.585 493 H N 4.005 123.273 119.070 0.330 0.000 2.517 493 H HA 0.307 4.856 4.556 -0.011 0.000 0.282 493 H C 0.366 175.812 175.328 0.196 0.000 1.023 493 H CA 0.229 56.477 56.048 0.333 0.000 1.169 493 H CB 0.058 30.018 29.762 0.329 0.000 1.454 493 H HN 0.648 nan 8.280 nan 0.000 0.556 494 I N 2.345 123.039 120.570 0.206 0.000 2.421 494 I HA -0.099 4.065 4.170 -0.011 0.000 0.291 494 I C 1.434 177.555 176.117 0.008 0.000 1.089 494 I CA -0.050 61.250 61.300 0.000 0.000 1.354 494 I CB 1.111 38.880 38.000 -0.385 0.000 1.413 494 I HN 0.119 nan 8.210 nan 0.000 0.513 495 L N 4.856 126.090 121.223 0.019 0.000 2.083 495 L HA -0.178 4.155 4.340 -0.011 0.000 0.209 495 L C 2.019 178.885 176.870 -0.007 0.000 1.083 495 L CA 1.230 56.053 54.840 -0.030 0.000 0.752 495 L CB -0.402 41.631 42.059 -0.043 0.000 0.899 495 L HN 0.606 nan 8.230 nan 0.000 0.433 496 E N -0.654 119.568 120.200 0.037 0.000 2.204 496 E HA -0.171 4.172 4.350 -0.011 0.000 0.195 496 E C 1.987 178.732 176.600 0.243 0.000 0.990 496 E CA 1.084 57.552 56.400 0.113 0.000 0.821 496 E CB -0.173 29.610 29.700 0.139 0.000 0.750 496 E HN 0.583 nan 8.360 nan 0.000 0.477 497 H N -0.683 118.441 119.070 0.090 0.000 2.355 497 H HA 0.027 4.576 4.556 -0.011 0.000 0.303 497 H C 2.037 177.391 175.328 0.044 0.000 1.061 497 H CA 0.804 56.910 56.048 0.096 0.000 1.368 497 H CB 0.166 30.023 29.762 0.157 0.000 1.412 497 H HN 0.164 nan 8.280 nan 0.000 0.523 498 E N 1.030 121.321 120.200 0.152 0.000 2.114 498 E HA -0.227 4.116 4.350 -0.011 0.000 0.199 498 E C 1.141 177.691 176.600 -0.083 0.000 1.008 498 E CA 1.629 58.026 56.400 -0.006 0.000 0.810 498 E CB 0.078 29.709 29.700 -0.116 0.000 0.739 498 E HN 0.388 nan 8.360 nan 0.000 0.456 499 D N -1.287 119.083 120.400 -0.051 0.000 2.347 499 D HA -0.073 4.561 4.640 -0.011 0.000 0.215 499 D C -0.429 175.926 176.300 0.091 0.000 0.976 499 D CA 0.743 54.702 54.000 -0.069 0.000 0.884 499 D CB 0.299 41.036 40.800 -0.105 0.000 0.915 499 D HN 0.188 nan 8.370 nan 0.000 0.526 500 Y N 0.436 120.711 120.300 -0.042 0.000 2.555 500 Y HA 0.206 4.749 4.550 -0.011 0.000 0.307 500 Y C -1.312 174.589 175.900 0.002 0.000 1.138 500 Y CA -1.092 57.002 58.100 -0.010 0.000 1.335 500 Y CB 0.583 39.041 38.460 -0.002 0.000 1.115 500 Y HN -0.321 nan 8.280 nan 0.000 0.565 501 D N 3.653 123.979 120.400 -0.123 0.000 2.992 501 D HA 0.164 4.797 4.640 -0.011 0.000 0.372 501 D C -0.389 175.881 176.300 -0.051 0.000 1.374 501 D CA 0.010 53.985 54.000 -0.040 0.000 0.769 501 D CB 0.157 40.924 40.800 -0.055 0.000 1.215 501 D HN 0.506 nan 8.370 nan 0.000 0.473 502 M N 1.733 121.307 119.600 -0.043 0.000 3.709 502 M HA 0.323 4.797 4.480 -0.011 0.000 0.202 502 M C -0.850 175.400 176.300 -0.083 0.000 1.360 502 M CA 0.208 55.467 55.300 -0.069 0.000 1.600 502 M CB -0.296 32.295 32.600 -0.015 0.000 1.061 502 M HN 0.221 nan 8.290 nan 0.000 0.575 503 M N 1.215 120.757 119.600 -0.097 0.000 2.365 503 M HA 0.498 4.972 4.480 -0.011 0.000 0.287 503 M C -1.810 174.545 176.300 0.091 0.000 1.154 503 M CA -0.621 54.637 55.300 -0.070 0.000 0.941 503 M CB 1.729 34.234 32.600 -0.159 0.000 1.704 503 M HN 0.175 nan 8.290 nan 0.000 0.479 504 R N 3.986 124.468 120.500 -0.029 0.000 2.744 504 R HA 0.662 4.996 4.340 -0.011 0.000 0.279 504 R C -2.882 173.550 176.300 0.220 0.000 0.977 504 R CA -1.695 54.439 56.100 0.056 0.000 0.906 504 R CB 2.180 32.393 30.300 -0.146 0.000 1.197 504 R HN 0.440 nan 8.270 nan 0.000 0.463 505 P HA 0.139 nan 4.420 nan 0.000 0.269 505 P C -0.648 176.826 177.300 0.290 0.000 1.215 505 P CA -0.159 62.994 63.100 0.088 0.000 0.780 505 P CB 0.895 32.476 31.700 -0.198 0.000 0.898 506 M N 2.088 121.894 119.600 0.344 0.000 2.090 506 M HA 0.251 4.725 4.480 -0.011 0.000 0.277 506 M C -1.396 175.068 176.300 0.274 0.000 0.935 506 M CA -0.477 55.041 55.300 0.364 0.000 0.966 506 M CB 1.188 34.094 32.600 0.510 0.000 1.635 506 M HN 0.084 nan 8.290 nan 0.000 0.446 507 D N 5.957 126.454 120.400 0.162 0.000 2.359 507 D HA 0.367 5.001 4.640 -0.011 0.000 0.230 507 D C -0.478 175.888 176.300 0.109 0.000 1.118 507 D CA 0.114 54.188 54.000 0.125 0.000 0.844 507 D CB 1.174 42.009 40.800 0.060 0.000 1.059 507 D HN 0.620 nan 8.370 nan 0.000 0.493 508 I N 2.745 123.429 120.570 0.191 0.000 2.322 508 I HA 0.052 4.216 4.170 -0.011 0.000 0.292 508 I C 1.088 177.277 176.117 0.120 0.000 1.060 508 I CA -0.264 61.125 61.300 0.148 0.000 1.309 508 I CB 0.634 38.780 38.000 0.243 0.000 1.415 508 I HN 0.197 nan 8.210 nan 0.000 0.492 509 T N 0.942 115.533 114.554 0.062 0.000 2.922 509 T HA 0.281 4.625 4.350 -0.011 0.000 0.285 509 T C -0.274 174.459 174.700 0.054 0.000 1.005 509 T CA -0.825 61.305 62.100 0.050 0.000 1.061 509 T CB 2.047 70.928 68.868 0.022 0.000 1.007 509 T HN 0.384 nan 8.240 nan 0.000 0.502 510 D N 2.881 123.311 120.400 0.049 0.000 2.434 510 D HA 0.398 5.032 4.640 -0.011 0.000 0.275 510 D C -1.831 174.488 176.300 0.032 0.000 1.172 510 D CA -1.264 52.764 54.000 0.046 0.000 0.916 510 D CB 0.346 41.179 40.800 0.054 0.000 1.041 510 D HN 0.492 nan 8.370 nan 0.000 0.501 511 P HA 0.000 nan 4.420 nan 0.000 0.216 511 P CA 0.000 63.111 63.100 0.019 0.000 0.800 511 P CB 0.000 31.709 31.700 0.015 0.000 0.726