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 2bhf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLEKFVDALP IPDTLKPVQQ SKEKTYYEVT MEECTHQLHR DLPPTRLWGY DATA SEQUENCE NGLFPGPTIE VKRNENVYVK WMNNLPSTHF LPIDHTIHXX XXXXEEPEVK DATA SEQUENCE TVVHLHGGVT PDDSDGYPEA WFSKDFEQTG PYFKREVYHY PNQQRGAILW DATA SEQUENCE YHDHAMALTR LNVYAGLVGA YIIHDPKEKR LKLPSDEYDV PLLITDRTIN DATA SEQUENCE EDGSLFYPSA PENPSPSLPN PSIVPAFcGE TILVNGKVWP YLEVEPRKYR DATA SEQUENCE FRVINASNTR TYNLSLDNGG DFIQIGSDGG LLPRSVKLNS FSLAPAERYD DATA SEQUENCE IIIDFTAYEG ESIILANSAG cGGDVNPETD ANIMQFRVTK PLAQKDESRK DATA SEQUENCE PKYLASYPSV QHERIQNIRT LKLAGTQDEY GRPVLLLNNK RWHDPVTETP DATA SEQUENCE KVGTTEIWSI INPTRGTHPI HLHLVSFRVL DRRPFDIARY QESGELSYTG DATA SEQUENCE PAVPPPPSEK GWKDTIQAHA GEVLRIAATF GPYSGRYVWH CHILEHEDYD DATA SEQUENCE MMRPMDITDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 L N 3.043 124.269 121.223 0.005 0.000 2.578 3 L HA 0.150 4.490 4.340 -0.001 0.000 0.279 3 L C 0.732 177.601 176.870 -0.001 0.000 1.227 3 L CA 0.407 55.186 54.840 -0.101 0.000 0.900 3 L CB 0.181 42.056 42.059 -0.306 0.000 1.144 3 L HN 0.397 nan 8.230 nan 0.000 0.496 4 E N 4.303 124.534 120.200 0.051 0.000 2.324 4 E HA 0.054 4.404 4.350 -0.001 0.000 0.271 4 E C -0.483 176.198 176.600 0.135 0.000 1.028 4 E CA -0.403 56.044 56.400 0.078 0.000 0.890 4 E CB 0.650 30.427 29.700 0.127 0.000 1.004 4 E HN 0.363 nan 8.360 nan 0.000 0.431 5 K N 3.494 123.765 120.400 -0.214 0.000 2.326 5 K HA 0.086 4.406 4.320 -0.001 0.000 0.275 5 K C -0.318 176.075 176.600 -0.345 0.000 1.018 5 K CA 0.006 55.946 56.287 -0.579 0.000 0.962 5 K CB 0.335 31.905 32.500 -1.550 0.000 0.953 5 K HN 0.615 nan 8.250 nan 0.000 0.475 6 F N -0.124 119.953 119.950 0.212 0.000 3.030 6 F HA -0.223 4.303 4.527 -0.001 0.000 0.309 6 F C 0.868 176.809 175.800 0.236 0.000 0.941 6 F CA -0.138 57.984 58.000 0.204 0.000 1.082 6 F CB -2.054 37.003 39.000 0.094 0.000 1.113 6 F HN 0.372 nan 8.300 nan 0.000 0.716 7 V N -4.830 115.276 119.914 0.321 0.000 3.645 7 V HA 0.284 4.404 4.120 -0.001 0.000 0.275 7 V C 0.648 176.872 176.094 0.218 0.000 1.356 7 V CA 0.419 62.852 62.300 0.223 0.000 1.051 7 V CB 0.685 32.545 31.823 0.062 0.000 0.828 7 V HN 0.261 nan 8.190 nan 0.000 0.441 8 D N 2.019 122.485 120.400 0.109 0.000 2.256 8 D HA 0.644 5.283 4.640 -0.001 0.000 0.246 8 D C 0.026 176.057 176.300 -0.450 0.000 1.042 8 D CA 0.176 54.130 54.000 -0.077 0.000 0.841 8 D CB 2.485 43.213 40.800 -0.120 0.000 1.223 8 D HN 0.419 nan 8.370 nan 0.000 0.470 9 A N 1.904 124.331 122.820 -0.654 0.000 2.498 9 A HA 0.126 4.445 4.320 -0.001 0.000 0.239 9 A C 0.176 177.490 177.584 -0.450 0.000 1.068 9 A CA -0.313 51.175 52.037 -0.914 0.000 0.766 9 A CB 0.210 18.924 19.000 -0.477 0.000 1.003 9 A HN 0.572 nan 8.150 nan 0.000 0.497 10 L N 4.413 125.404 121.223 -0.388 0.000 2.534 10 L HA 0.319 4.659 4.340 -0.001 0.000 0.271 10 L C -2.059 174.726 176.870 -0.142 0.000 1.178 10 L CA -0.903 53.812 54.840 -0.208 0.000 0.907 10 L CB 0.122 42.091 42.059 -0.149 0.000 1.164 10 L HN 0.423 nan 8.230 nan 0.000 0.482 11 P HA 0.215 nan 4.420 nan 0.000 0.275 11 P C -1.013 176.246 177.300 -0.068 0.000 1.227 11 P CA -0.118 62.924 63.100 -0.096 0.000 0.781 11 P CB 0.592 32.222 31.700 -0.116 0.000 0.906 12 I N 4.285 124.832 120.570 -0.039 0.000 2.330 12 I HA 0.250 4.420 4.170 -0.001 0.000 0.286 12 I C -2.113 173.994 176.117 -0.018 0.000 1.025 12 I CA -2.596 58.695 61.300 -0.014 0.000 1.197 12 I CB 0.661 38.666 38.000 0.008 0.000 1.358 12 I HN 0.144 nan 8.210 nan 0.000 0.467 13 P HA 0.069 nan 4.420 nan 0.000 0.265 13 P C -0.400 176.909 177.300 0.015 0.000 1.193 13 P CA 0.003 63.097 63.100 -0.010 0.000 0.765 13 P CB 0.538 32.234 31.700 -0.007 0.000 0.823 14 D N 1.055 121.469 120.400 0.023 0.000 2.368 14 D HA 0.066 4.706 4.640 -0.001 0.000 0.240 14 D C 0.268 176.594 176.300 0.044 0.000 1.169 14 D CA 0.481 54.500 54.000 0.032 0.000 0.906 14 D CB 0.144 40.966 40.800 0.037 0.000 1.187 14 D HN 0.202 nan 8.370 nan 0.000 0.435 15 T N 1.689 116.267 114.554 0.041 0.000 2.832 15 T HA 0.176 4.526 4.350 -0.001 0.000 0.296 15 T C 0.322 175.057 174.700 0.059 0.000 0.968 15 T CA -0.639 61.488 62.100 0.045 0.000 1.107 15 T CB 0.466 69.360 68.868 0.043 0.000 0.916 15 T HN 0.108 nan 8.240 nan 0.000 0.517 16 L N 4.870 126.121 121.223 0.048 0.000 2.499 16 L HA 0.169 4.509 4.340 -0.001 0.000 0.273 16 L C 0.314 177.309 176.870 0.208 0.000 1.195 16 L CA 0.445 55.334 54.840 0.083 0.000 0.882 16 L CB 0.063 42.095 42.059 -0.044 0.000 1.133 16 L HN 0.399 nan 8.230 nan 0.000 0.483 17 K N 7.134 127.645 120.400 0.186 0.000 2.201 17 K HA 0.414 4.734 4.320 -0.001 0.000 0.278 17 K C -2.307 174.376 176.600 0.139 0.000 1.027 17 K CA -1.695 54.684 56.287 0.154 0.000 0.909 17 K CB 0.765 33.307 32.500 0.071 0.000 1.062 17 K HN 0.465 nan 8.250 nan 0.000 0.465 18 P HA 0.010 nan 4.420 nan 0.000 0.269 18 P C 0.909 178.087 177.300 -0.204 0.000 1.209 18 P CA -0.221 62.574 63.100 -0.507 0.000 0.776 18 P CB 0.693 32.019 31.700 -0.622 0.000 0.876 19 V N 1.511 121.310 119.914 -0.192 0.000 2.379 19 V HA -0.117 4.003 4.120 -0.001 0.000 0.245 19 V C 1.168 177.278 176.094 0.027 0.000 1.044 19 V CA 1.842 64.123 62.300 -0.032 0.000 1.036 19 V CB -0.790 31.043 31.823 0.017 0.000 0.664 19 V HN 0.611 nan 8.190 nan 0.000 0.453 20 Q N -1.107 118.718 119.800 0.043 0.000 2.379 20 Q HA 0.634 4.973 4.340 -0.001 0.000 0.278 20 Q C -0.940 175.046 176.000 -0.023 0.000 1.068 20 Q CA -0.286 55.531 55.803 0.024 0.000 0.816 20 Q CB 2.803 31.567 28.738 0.044 0.000 1.387 20 Q HN 0.402 nan 8.270 nan 0.000 0.413 21 Q N 1.101 120.883 119.800 -0.030 0.000 2.309 21 Q HA 0.701 5.041 4.340 -0.001 0.000 0.273 21 Q C -1.682 174.312 176.000 -0.009 0.000 1.040 21 Q CA -0.298 55.487 55.803 -0.031 0.000 0.834 21 Q CB 1.907 30.610 28.738 -0.057 0.000 1.345 21 Q HN 0.760 nan 8.270 nan 0.000 0.414 22 S N 1.923 117.628 115.700 0.007 0.000 2.794 22 S HA 0.483 4.952 4.470 -0.001 0.000 0.299 22 S C 0.259 174.874 174.600 0.025 0.000 1.179 22 S CA -0.838 57.369 58.200 0.010 0.000 0.838 22 S CB 1.327 64.530 63.200 0.005 0.000 1.206 22 S HN 0.698 nan 8.310 nan 0.000 0.523 23 K N 0.297 120.711 120.400 0.024 0.000 2.147 23 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 23 K C 1.320 177.949 176.600 0.047 0.000 1.049 23 K CA 1.692 57.999 56.287 0.033 0.000 0.936 23 K CB -0.242 32.273 32.500 0.026 0.000 0.722 23 K HN 0.559 nan 8.250 nan 0.000 0.446 24 E N 0.689 120.917 120.200 0.047 0.000 2.170 24 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 24 E C 0.012 176.673 176.600 0.101 0.000 0.981 24 E CA 0.788 57.226 56.400 0.063 0.000 0.830 24 E CB 0.214 29.940 29.700 0.043 0.000 0.775 24 E HN 0.282 nan 8.360 nan 0.000 0.470 25 K N -1.615 118.844 120.400 0.099 0.000 2.568 25 K HA 0.500 4.820 4.320 -0.001 0.000 0.273 25 K C -1.289 175.389 176.600 0.130 0.000 0.951 25 K CA -0.754 55.630 56.287 0.162 0.000 0.854 25 K CB 1.797 34.425 32.500 0.213 0.000 1.424 25 K HN -0.247 nan 8.250 nan 0.000 0.427 26 T N 2.046 116.705 114.554 0.175 0.000 2.797 26 T HA 0.327 4.676 4.350 -0.001 0.000 0.279 26 T C -1.823 172.965 174.700 0.146 0.000 0.991 26 T CA -0.503 61.641 62.100 0.073 0.000 0.979 26 T CB 0.454 69.343 68.868 0.036 0.000 0.943 26 T HN 0.509 nan 8.240 nan 0.000 0.444 27 Y N 3.385 123.587 120.300 -0.164 0.000 2.331 27 Y HA 0.601 5.150 4.550 -0.001 0.000 0.334 27 Y C -1.857 173.891 175.900 -0.253 0.000 0.960 27 Y CA -1.462 56.582 58.100 -0.093 0.000 1.130 27 Y CB 0.781 39.193 38.460 -0.079 0.000 1.164 27 Y HN 0.617 nan 8.280 nan 0.000 0.458 28 Y N 3.117 123.074 120.300 -0.572 0.000 2.509 28 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 28 Y C -0.378 175.035 175.900 -0.812 0.000 1.038 28 Y CA -1.017 56.736 58.100 -0.578 0.000 1.089 28 Y CB 2.023 40.258 38.460 -0.375 0.000 1.241 28 Y HN 0.504 nan 8.280 nan 0.000 0.468 29 E N 1.383 121.368 120.200 -0.358 0.000 2.224 29 E HA 0.624 4.974 4.350 -0.001 0.000 0.265 29 E C -1.654 174.856 176.600 -0.150 0.000 0.878 29 E CA -0.752 55.479 56.400 -0.281 0.000 0.759 29 E CB 2.477 32.071 29.700 -0.178 0.000 1.164 29 E HN 0.271 nan 8.360 nan 0.000 0.414 30 V N 2.423 122.250 119.914 -0.146 0.000 2.525 30 V HA 0.375 4.494 4.120 -0.001 0.000 0.299 30 V C -0.151 176.055 176.094 0.186 0.000 1.034 30 V CA -0.763 61.548 62.300 0.019 0.000 0.863 30 V CB 1.780 33.583 31.823 -0.034 0.000 0.999 30 V HN 0.809 nan 8.190 nan 0.000 0.423 31 T N 3.119 117.790 114.554 0.195 0.000 2.823 31 T HA 0.738 5.088 4.350 -0.001 0.000 0.279 31 T C -0.383 174.443 174.700 0.211 0.000 0.998 31 T CA -0.718 61.490 62.100 0.181 0.000 0.994 31 T CB 1.246 70.167 68.868 0.089 0.000 0.960 31 T HN 0.436 nan 8.240 nan 0.000 0.448 32 M N 2.995 122.697 119.600 0.170 0.000 2.162 32 M HA 0.418 4.898 4.480 -0.001 0.000 0.356 32 M C 0.028 176.274 176.300 -0.090 0.000 1.303 32 M CA 0.063 55.380 55.300 0.028 0.000 1.116 32 M CB 0.481 33.043 32.600 -0.064 0.000 1.632 32 M HN 0.692 nan 8.290 nan 0.000 0.469 33 E N 1.173 121.319 120.200 -0.090 0.000 2.340 33 E HA 0.262 4.611 4.350 -0.001 0.000 0.273 33 E C -1.414 175.113 176.600 -0.121 0.000 0.891 33 E CA -0.811 55.519 56.400 -0.117 0.000 0.757 33 E CB 2.359 32.047 29.700 -0.020 0.000 1.231 33 E HN 0.569 nan 8.360 nan 0.000 0.439 34 E N 1.705 121.808 120.200 -0.162 0.000 2.316 34 E HA 0.266 4.615 4.350 -0.001 0.000 0.275 34 E C -0.930 175.667 176.600 -0.005 0.000 1.029 34 E CA -0.314 56.088 56.400 0.003 0.000 0.871 34 E CB 0.326 30.041 29.700 0.024 0.000 1.022 34 E HN 0.597 nan 8.360 nan 0.000 0.418 35 C N 1.337 120.641 119.300 0.006 0.000 3.323 35 C HA 0.809 5.268 4.460 -0.001 0.000 0.324 35 C C -0.367 174.533 174.990 -0.151 0.000 1.428 35 C CA -0.700 58.274 59.018 -0.074 0.000 1.368 35 C CB 0.976 28.702 27.740 -0.025 0.000 1.731 35 C HN 0.758 nan 8.230 nan 0.000 0.455 36 T N -1.110 113.267 114.554 -0.296 0.000 2.863 36 T HA 0.814 5.164 4.350 -0.001 0.000 0.285 36 T C -1.139 173.254 174.700 -0.511 0.000 1.009 36 T CA -0.202 61.734 62.100 -0.273 0.000 0.989 36 T CB 1.239 70.006 68.868 -0.169 0.000 1.004 36 T HN 0.934 nan 8.240 nan 0.000 0.455 37 H N 0.907 119.992 119.070 0.025 0.000 2.894 37 H HA 0.356 4.912 4.556 -0.001 0.000 0.367 37 H C -0.918 174.440 175.328 0.048 0.000 1.144 37 H CA -0.648 55.431 56.048 0.053 0.000 1.180 37 H CB 2.318 32.142 29.762 0.102 0.000 1.758 37 H HN 0.762 nan 8.280 nan 0.000 0.541 38 Q N 2.372 122.277 119.800 0.175 0.000 2.296 38 Q HA 0.184 4.524 4.340 -0.001 0.000 0.262 38 Q C 0.304 176.380 176.000 0.126 0.000 0.981 38 Q CA -0.236 55.638 55.803 0.117 0.000 0.905 38 Q CB 0.635 29.422 28.738 0.083 0.000 1.186 38 Q HN 0.603 nan 8.270 nan 0.000 0.399 39 L N 2.973 124.270 121.223 0.123 0.000 2.554 39 L HA 0.231 4.571 4.340 -0.001 0.000 0.225 39 L C 0.594 177.550 176.870 0.143 0.000 1.104 39 L CA 0.037 54.950 54.840 0.123 0.000 0.866 39 L CB 0.187 42.313 42.059 0.112 0.000 1.047 39 L HN 0.653 nan 8.230 nan 0.000 0.468 40 H N -0.808 118.279 119.070 0.029 0.000 3.046 40 H HA 0.151 4.707 4.556 -0.001 0.000 0.363 40 H C 0.260 175.613 175.328 0.041 0.000 1.203 40 H CA -0.569 55.497 56.048 0.031 0.000 1.169 40 H CB 1.905 31.683 29.762 0.028 0.000 1.851 40 H HN -0.139 nan 8.280 nan 0.000 0.546 41 R N 1.372 121.620 120.500 -0.421 0.000 2.153 41 R HA -0.148 4.191 4.340 -0.001 0.000 0.252 41 R C -0.309 176.021 176.300 0.050 0.000 1.158 41 R CA 2.283 58.280 56.100 -0.171 0.000 0.975 41 R CB 0.047 30.213 30.300 -0.223 0.000 0.871 41 R HN 0.502 nan 8.270 nan 0.000 0.450 42 D N 0.023 120.607 120.400 0.307 0.000 2.427 42 D HA 0.163 4.803 4.640 -0.001 0.000 0.224 42 D C -0.243 176.167 176.300 0.182 0.000 1.157 42 D CA 0.192 54.344 54.000 0.253 0.000 0.828 42 D CB 0.272 41.232 40.800 0.267 0.000 0.974 42 D HN 0.202 nan 8.370 nan 0.000 0.498 43 L N 0.867 122.191 121.223 0.169 0.000 2.354 43 L HA 0.419 4.759 4.340 -0.001 0.000 0.269 43 L C -2.330 174.583 176.870 0.072 0.000 1.005 43 L CA -2.125 52.776 54.840 0.102 0.000 0.819 43 L CB 2.344 44.463 42.059 0.100 0.000 1.311 43 L HN -0.311 nan 8.230 nan 0.000 0.423 44 P HA 0.173 nan 4.420 nan 0.000 0.269 44 P C -2.551 174.769 177.300 0.032 0.000 1.215 44 P CA -1.148 61.972 63.100 0.033 0.000 0.780 44 P CB -0.271 31.442 31.700 0.022 0.000 0.898 45 P HA 0.046 nan 4.420 nan 0.000 0.266 45 P C -0.432 176.867 177.300 -0.001 0.000 1.193 45 P CA 0.582 63.691 63.100 0.015 0.000 0.770 45 P CB 0.126 31.818 31.700 -0.014 0.000 0.836 46 T N 3.050 117.606 114.554 0.005 0.000 2.829 46 T HA 0.274 4.623 4.350 -0.001 0.000 0.282 46 T C 0.111 174.761 174.700 -0.084 0.000 0.990 46 T CA -0.680 61.404 62.100 -0.025 0.000 1.028 46 T CB 0.662 69.528 68.868 -0.003 0.000 0.951 46 T HN 0.290 nan 8.240 nan 0.000 0.460 47 R N 3.916 124.322 120.500 -0.157 0.000 2.370 47 R HA 0.404 4.743 4.340 -0.001 0.000 0.309 47 R C -1.184 174.885 176.300 -0.385 0.000 1.059 47 R CA 0.071 55.997 56.100 -0.290 0.000 0.981 47 R CB -0.098 29.958 30.300 -0.407 0.000 0.972 47 R HN 0.592 nan 8.270 nan 0.000 0.437 48 L N 3.978 125.055 121.223 -0.243 0.000 2.359 48 L HA 0.534 4.874 4.340 -0.001 0.000 0.256 48 L C -1.185 175.777 176.870 0.152 0.000 1.026 48 L CA -1.122 53.649 54.840 -0.115 0.000 0.828 48 L CB 1.938 43.960 42.059 -0.061 0.000 1.406 48 L HN 0.533 nan 8.230 nan 0.000 0.413 49 W N 0.669 121.940 121.300 -0.048 0.000 2.475 49 W HA 0.725 5.385 4.660 -0.001 0.000 0.317 49 W C 0.156 176.626 176.519 -0.083 0.000 1.046 49 W CA -1.310 56.005 57.345 -0.050 0.000 1.215 49 W CB 1.717 31.166 29.460 -0.019 0.000 1.335 49 W HN 0.416 nan 8.180 nan 0.000 0.471 50 G N 2.150 111.029 108.800 0.132 0.000 2.682 50 G HA2 0.497 4.457 3.960 -0.001 0.000 0.300 50 G HA3 0.497 4.457 3.960 -0.001 0.000 0.300 50 G C -2.056 172.886 174.900 0.069 0.000 1.391 50 G CA -0.792 44.374 45.100 0.110 0.000 0.990 50 G HN 0.134 nan 8.290 nan 0.000 0.501 51 Y N 1.576 122.053 120.300 0.295 0.000 2.650 51 Y HA 0.056 4.606 4.550 -0.001 0.000 0.331 51 Y C 1.252 177.303 175.900 0.252 0.000 1.165 51 Y CA 0.233 58.524 58.100 0.319 0.000 1.473 51 Y CB 0.425 39.176 38.460 0.486 0.000 1.224 51 Y HN 0.610 nan 8.280 nan 0.000 0.533 52 N N 1.911 120.814 118.700 0.338 0.000 2.708 52 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 52 N C 0.955 176.582 175.510 0.195 0.000 1.097 52 N CA 1.391 54.573 53.050 0.221 0.000 0.710 52 N CB -1.272 37.334 38.487 0.198 0.000 1.032 52 N HN 1.121 nan 8.380 nan 0.000 0.551 53 G N -1.616 107.298 108.800 0.191 0.000 2.179 53 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 53 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 53 G C -0.107 174.995 174.900 0.338 0.000 1.010 53 G CA 0.721 45.946 45.100 0.209 0.000 0.736 53 G HN 0.471 nan 8.290 nan 0.000 0.513 54 L N -1.121 120.271 121.223 0.282 0.000 2.362 54 L HA 0.828 5.167 4.340 -0.001 0.000 0.271 54 L C -0.514 176.495 176.870 0.232 0.000 1.002 54 L CA -1.337 53.613 54.840 0.185 0.000 0.818 54 L CB 1.973 44.112 42.059 0.133 0.000 1.298 54 L HN 0.081 nan 8.230 nan 0.000 0.420 55 F N 4.211 124.095 119.950 -0.110 0.000 2.553 55 F HA 0.639 5.165 4.527 -0.001 0.000 0.335 55 F C -2.527 173.224 175.800 -0.082 0.000 1.148 55 F CA -2.265 55.710 58.000 -0.042 0.000 0.963 55 F CB 1.325 40.321 39.000 -0.007 0.000 1.217 55 F HN 0.182 nan 8.300 nan 0.000 0.441 56 P HA 0.320 nan 4.420 nan 0.000 0.274 56 P C 0.012 177.363 177.300 0.084 0.000 1.260 56 P CA -0.283 62.701 63.100 -0.193 0.000 0.793 56 P CB 0.536 32.100 31.700 -0.227 0.000 1.048 57 G N 0.401 109.354 108.800 0.255 0.000 2.667 57 G HA2 0.299 4.258 3.960 -0.001 0.000 0.250 57 G HA3 0.299 4.258 3.960 -0.001 0.000 0.250 57 G C -2.332 172.736 174.900 0.279 0.000 1.212 57 G CA -0.828 44.514 45.100 0.403 0.000 0.874 57 G HN 0.371 nan 8.290 nan 0.000 0.561 58 P HA 0.119 nan 4.420 nan 0.000 0.269 58 P C 0.042 177.480 177.300 0.230 0.000 1.209 58 P CA 0.039 63.257 63.100 0.196 0.000 0.776 58 P CB 0.515 32.307 31.700 0.154 0.000 0.876 59 T N 3.387 118.022 114.554 0.135 0.000 2.832 59 T HA 0.347 4.696 4.350 -0.001 0.000 0.296 59 T C 0.528 175.254 174.700 0.044 0.000 0.968 59 T CA -0.018 62.155 62.100 0.122 0.000 1.107 59 T CB -0.160 68.749 68.868 0.067 0.000 0.916 59 T HN 0.194 nan 8.240 nan 0.000 0.517 60 I N 3.402 123.974 120.570 0.003 0.000 2.354 60 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 60 I C 0.416 176.317 176.117 -0.360 0.000 0.989 60 I CA -0.556 60.586 61.300 -0.264 0.000 1.188 60 I CB 1.336 39.090 38.000 -0.410 0.000 1.342 60 I HN 0.514 nan 8.210 nan 0.000 0.457 61 E N 6.089 126.139 120.200 -0.249 0.000 2.191 61 E HA 0.548 4.898 4.350 -0.001 0.000 0.263 61 E C -1.087 175.445 176.600 -0.114 0.000 0.881 61 E CA -0.584 55.716 56.400 -0.166 0.000 0.757 61 E CB 2.830 32.576 29.700 0.078 0.000 1.147 61 E HN 0.470 nan 8.360 nan 0.000 0.414 62 V N -0.224 119.576 119.914 -0.190 0.000 3.102 62 V HA 0.594 4.714 4.120 -0.001 0.000 0.312 62 V C -0.808 175.300 176.094 0.024 0.000 1.135 62 V CA -1.099 61.167 62.300 -0.057 0.000 1.022 62 V CB 2.072 33.833 31.823 -0.104 0.000 1.056 62 V HN 0.474 nan 8.190 nan 0.000 0.436 63 K N 1.101 121.547 120.400 0.077 0.000 2.098 63 K HA 0.519 4.838 4.320 -0.001 0.000 0.258 63 K C -0.178 176.463 176.600 0.068 0.000 0.973 63 K CA -0.852 55.489 56.287 0.090 0.000 0.898 63 K CB 1.709 34.261 32.500 0.087 0.000 1.057 63 K HN 0.771 nan 8.250 nan 0.000 0.447 64 R N 1.849 122.385 120.500 0.060 0.000 2.566 64 R HA -0.162 4.177 4.340 -0.001 0.000 0.273 64 R C -0.200 176.131 176.300 0.052 0.000 0.981 64 R CA 0.728 56.857 56.100 0.047 0.000 1.091 64 R CB -0.008 30.312 30.300 0.034 0.000 0.924 64 R HN 0.729 nan 8.270 nan 0.000 0.411 65 N N 0.562 119.293 118.700 0.051 0.000 2.815 65 N HA -0.251 4.489 4.740 -0.001 0.000 0.247 65 N C -0.632 174.922 175.510 0.072 0.000 1.030 65 N CA 1.532 54.616 53.050 0.055 0.000 0.881 65 N CB -0.997 37.517 38.487 0.045 0.000 1.134 65 N HN 0.760 nan 8.380 nan 0.000 0.582 66 E N 1.041 121.292 120.200 0.084 0.000 2.376 66 E HA 0.050 4.400 4.350 -0.001 0.000 0.266 66 E C 0.086 176.758 176.600 0.120 0.000 1.009 66 E CA -0.281 56.180 56.400 0.102 0.000 0.902 66 E CB 0.327 30.093 29.700 0.110 0.000 0.972 66 E HN 0.146 nan 8.360 nan 0.000 0.439 67 N N 4.054 122.836 118.700 0.136 0.000 2.482 67 N HA 0.116 4.855 4.740 -0.001 0.000 0.242 67 N C -1.616 174.015 175.510 0.202 0.000 1.100 67 N CA -0.205 52.946 53.050 0.167 0.000 0.946 67 N CB 0.601 39.216 38.487 0.212 0.000 1.227 67 N HN 0.125 nan 8.380 nan 0.000 0.508 68 V N 3.974 123.981 119.914 0.155 0.000 2.581 68 V HA 0.453 4.572 4.120 -0.001 0.000 0.303 68 V C -0.848 175.288 176.094 0.069 0.000 1.041 68 V CA -0.625 61.820 62.300 0.242 0.000 0.907 68 V CB 1.065 33.113 31.823 0.374 0.000 0.994 68 V HN 0.433 nan 8.190 nan 0.000 0.442 69 Y N 2.013 122.492 120.300 0.299 0.000 2.406 69 Y HA 0.697 5.247 4.550 -0.001 0.000 0.340 69 Y C -0.310 175.667 175.900 0.130 0.000 0.975 69 Y CA -0.826 57.401 58.100 0.212 0.000 1.056 69 Y CB 2.390 40.996 38.460 0.243 0.000 1.210 69 Y HN 0.329 nan 8.280 nan 0.000 0.448 70 V N 3.686 123.661 119.914 0.102 0.000 2.483 70 V HA 0.326 4.445 4.120 -0.001 0.000 0.297 70 V C -0.565 175.304 176.094 -0.375 0.000 1.027 70 V CA -1.417 60.710 62.300 -0.290 0.000 0.855 70 V CB 1.789 33.182 31.823 -0.717 0.000 0.995 70 V HN 0.620 nan 8.190 nan 0.000 0.424 71 K N 4.753 124.963 120.400 -0.317 0.000 2.250 71 K HA 0.257 4.577 4.320 -0.001 0.000 0.280 71 K C -1.186 175.321 176.600 -0.155 0.000 1.098 71 K CA -0.457 55.765 56.287 -0.108 0.000 0.916 71 K CB 0.365 32.903 32.500 0.064 0.000 1.209 71 K HN 0.641 nan 8.250 nan 0.000 0.461 72 W N 5.983 127.310 121.300 0.045 0.000 2.335 72 W HA 0.287 4.947 4.660 -0.000 0.000 0.306 72 W C -0.011 176.594 176.519 0.143 0.000 1.216 72 W CA -0.708 56.699 57.345 0.104 0.000 1.237 72 W CB 0.561 30.087 29.460 0.110 0.000 1.243 72 W HN 0.235 nan 8.180 nan 0.000 0.493 73 M N 3.412 123.207 119.600 0.325 0.000 2.393 73 M HA 0.223 4.703 4.480 -0.001 0.000 0.316 73 M C -0.230 176.157 176.300 0.145 0.000 1.087 73 M CA -0.877 54.459 55.300 0.061 0.000 0.937 73 M CB 1.750 34.362 32.600 0.019 0.000 1.668 73 M HN 0.293 nan 8.290 nan 0.000 0.438 74 N N 2.220 120.949 118.700 0.049 0.000 2.439 74 N HA 0.189 4.929 4.740 -0.001 0.000 0.249 74 N C -1.172 174.281 175.510 -0.095 0.000 1.003 74 N CA 0.079 53.149 53.050 0.033 0.000 0.942 74 N CB 0.540 39.089 38.487 0.104 0.000 1.115 74 N HN 0.647 nan 8.380 nan 0.000 0.505 75 N N 3.927 122.559 118.700 -0.113 0.000 2.497 75 N HA 0.280 5.019 4.740 -0.001 0.000 0.284 75 N C -0.936 174.454 175.510 -0.200 0.000 1.459 75 N CA -0.239 52.737 53.050 -0.124 0.000 0.899 75 N CB 0.040 38.485 38.487 -0.070 0.000 1.316 75 N HN 0.478 nan 8.380 nan 0.000 0.500 76 L N 0.384 121.416 121.223 -0.318 0.000 2.439 76 L HA 0.570 4.909 4.340 -0.001 0.000 0.259 76 L C -1.690 174.975 176.870 -0.342 0.000 1.129 76 L CA -1.977 52.550 54.840 -0.521 0.000 0.803 76 L CB 0.375 41.835 42.059 -0.998 0.000 1.161 76 L HN 0.081 nan 8.230 nan 0.000 0.462 77 P HA 0.016 nan 4.420 nan 0.000 0.269 77 P C -0.041 177.206 177.300 -0.088 0.000 1.217 77 P CA 0.123 63.162 63.100 -0.102 0.000 0.783 77 P CB 0.532 32.252 31.700 0.033 0.000 0.898 78 S N -1.156 114.528 115.700 -0.026 0.000 2.522 78 S HA 0.011 4.480 4.470 -0.001 0.000 0.227 78 S C 0.855 175.478 174.600 0.038 0.000 0.986 78 S CA 0.797 58.992 58.200 -0.010 0.000 0.929 78 S CB -0.563 62.638 63.200 0.001 0.000 0.769 78 S HN 0.721 nan 8.310 nan 0.000 0.529 79 T N -0.689 113.918 114.554 0.089 0.000 2.912 79 T HA 0.469 4.819 4.350 -0.001 0.000 0.288 79 T C -0.590 174.271 174.700 0.267 0.000 1.030 79 T CA -0.808 61.379 62.100 0.145 0.000 1.020 79 T CB 1.576 70.516 68.868 0.120 0.000 1.056 79 T HN 0.077 nan 8.240 nan 0.000 0.480 80 H N 1.001 120.182 119.070 0.186 0.000 2.544 80 H HA 0.367 4.923 4.556 -0.001 0.000 0.365 80 H C 0.369 175.750 175.328 0.090 0.000 1.268 80 H CA -0.713 55.420 56.048 0.142 0.000 1.400 80 H CB 0.991 30.674 29.762 -0.133 0.000 1.538 80 H HN 0.812 nan 8.280 nan 0.000 0.597 81 F N -0.239 119.777 119.950 0.109 0.000 2.682 81 F HA 0.396 4.922 4.527 -0.001 0.000 0.308 81 F C -0.566 175.169 175.800 -0.110 0.000 1.093 81 F CA -0.445 57.539 58.000 -0.027 0.000 1.244 81 F CB 0.062 39.007 39.000 -0.092 0.000 1.052 81 F HN 0.030 nan 8.300 nan 0.000 0.573 82 L N 1.518 122.347 121.223 -0.657 0.000 2.332 82 L HA 0.557 4.897 4.340 -0.001 0.000 0.269 82 L C -2.351 174.187 176.870 -0.553 0.000 1.016 82 L CA -2.338 52.071 54.840 -0.719 0.000 0.809 82 L CB 1.063 42.475 42.059 -1.078 0.000 1.280 82 L HN -0.277 nan 8.230 nan 0.000 0.447 83 P HA 0.177 nan 4.420 nan 0.000 0.270 83 P C -0.787 176.281 177.300 -0.386 0.000 1.242 83 P CA 0.298 63.214 63.100 -0.307 0.000 0.768 83 P CB 0.156 31.726 31.700 -0.218 0.000 0.820 84 I N 3.183 123.530 120.570 -0.371 0.000 2.315 84 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 84 I C 0.617 176.471 176.117 -0.438 0.000 1.006 84 I CA -0.448 60.576 61.300 -0.460 0.000 1.265 84 I CB 0.930 38.617 38.000 -0.522 0.000 1.387 84 I HN 0.222 nan 8.210 nan 0.000 0.475 85 D N 5.763 125.928 120.400 -0.392 0.000 2.380 85 D HA 0.121 4.761 4.640 -0.001 0.000 0.230 85 D C 0.722 176.834 176.300 -0.314 0.000 1.154 85 D CA -0.087 53.731 54.000 -0.303 0.000 0.859 85 D CB 0.606 41.240 40.800 -0.276 0.000 1.045 85 D HN 0.425 nan 8.370 nan 0.000 0.495 86 H N 0.898 119.887 119.070 -0.135 0.000 2.555 86 H HA 0.011 4.566 4.556 -0.001 0.000 0.269 86 H C 1.811 177.096 175.328 -0.071 0.000 0.988 86 H CA 1.306 57.302 56.048 -0.087 0.000 1.178 86 H CB 0.446 30.169 29.762 -0.065 0.000 1.373 86 H HN 0.405 nan 8.280 nan 0.000 0.588 87 T N -1.586 112.954 114.554 -0.023 0.000 3.129 87 T HA -0.004 4.346 4.350 -0.001 0.000 0.251 87 T C 1.674 176.365 174.700 -0.015 0.000 1.117 87 T CA 0.451 62.547 62.100 -0.007 0.000 1.034 87 T CB -0.407 68.413 68.868 -0.080 0.000 0.968 87 T HN 0.573 nan 8.240 nan 0.000 0.526 88 I N -1.937 118.569 120.570 -0.106 0.000 3.645 88 I HA 0.437 4.606 4.170 -0.001 0.000 0.300 88 I C 0.912 177.107 176.117 0.130 0.000 1.260 88 I CA -0.382 60.831 61.300 -0.145 0.000 1.365 88 I CB -0.248 37.465 38.000 -0.480 0.000 1.077 88 I HN 0.150 nan 8.210 nan 0.000 0.439 97 E N 2.951 123.215 120.200 0.106 0.000 2.250 97 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 97 E C -2.038 174.567 176.600 0.009 0.000 1.018 97 E CA -2.280 54.178 56.400 0.097 0.000 0.873 97 E CB 0.984 30.726 29.700 0.069 0.000 1.134 97 E HN 0.401 nan 8.360 nan 0.000 0.403 98 P HA -0.046 nan 4.420 nan 0.000 0.271 98 P C 0.144 177.374 177.300 -0.117 0.000 1.218 98 P CA 0.210 63.281 63.100 -0.048 0.000 0.780 98 P CB 0.979 32.666 31.700 -0.023 0.000 0.901 99 E N 1.379 121.552 120.200 -0.045 0.000 2.077 99 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 99 E C -0.124 176.436 176.600 -0.067 0.000 0.989 99 E CA 0.860 57.243 56.400 -0.029 0.000 0.800 99 E CB 0.115 29.843 29.700 0.046 0.000 0.746 99 E HN 0.189 nan 8.360 nan 0.000 0.452 100 V N 2.410 122.286 119.914 -0.062 0.000 2.333 100 V HA 0.258 4.378 4.120 -0.001 0.000 0.274 100 V C -0.513 175.484 176.094 -0.162 0.000 1.028 100 V CA -0.319 61.943 62.300 -0.063 0.000 0.851 100 V CB 1.170 32.957 31.823 -0.060 0.000 1.000 100 V HN 0.105 nan 8.190 nan 0.000 0.456 101 K N 3.159 123.424 120.400 -0.225 0.000 2.316 101 K HA 0.809 5.129 4.320 -0.001 0.000 0.251 101 K C -0.347 176.135 176.600 -0.196 0.000 0.934 101 K CA -0.669 55.448 56.287 -0.283 0.000 0.802 101 K CB 2.457 34.543 32.500 -0.690 0.000 1.171 101 K HN 0.755 nan 8.250 nan 0.000 0.426 102 T N -1.933 112.462 114.554 -0.266 0.000 2.909 102 T HA 0.647 4.996 4.350 -0.001 0.000 0.299 102 T C -1.172 173.157 174.700 -0.618 0.000 1.073 102 T CA -0.874 61.001 62.100 -0.375 0.000 0.999 102 T CB 1.668 70.296 68.868 -0.400 0.000 1.098 102 T HN 0.340 nan 8.240 nan 0.000 0.477 103 V N 1.883 121.643 119.914 -0.257 0.000 2.924 103 V HA 0.575 4.694 4.120 -0.001 0.000 0.300 103 V C -1.343 174.758 176.094 0.013 0.000 1.227 103 V CA -0.695 61.557 62.300 -0.080 0.000 0.954 103 V CB 2.273 34.198 31.823 0.170 0.000 1.055 103 V HN 1.040 nan 8.190 nan 0.000 0.429 104 V N 5.926 125.794 119.914 -0.077 0.000 2.383 104 V HA 0.415 4.535 4.120 -0.001 0.000 0.275 104 V C -0.342 175.665 176.094 -0.144 0.000 1.036 104 V CA -0.442 61.637 62.300 -0.368 0.000 0.889 104 V CB 1.139 32.133 31.823 -1.382 0.000 0.985 104 V HN 0.941 nan 8.190 nan 0.000 0.459 105 H N 5.237 124.139 119.070 -0.280 0.000 2.541 105 H HA 0.470 5.026 4.556 -0.001 0.000 0.316 105 H C -0.668 174.439 175.328 -0.368 0.000 1.043 105 H CA -0.990 54.941 56.048 -0.196 0.000 1.232 105 H CB 1.423 31.125 29.762 -0.101 0.000 1.406 105 H HN 0.535 nan 8.280 nan 0.000 0.469 106 L N 6.748 127.638 121.223 -0.556 0.000 2.401 106 L HA 0.181 4.520 4.340 -0.001 0.000 0.283 106 L C -0.475 175.871 176.870 -0.875 0.000 1.151 106 L CA -0.102 54.329 54.840 -0.682 0.000 0.942 106 L CB -0.941 40.666 42.059 -0.754 0.000 1.283 106 L HN 0.798 nan 8.230 nan 0.000 0.442 107 H N 4.501 122.934 119.070 -1.061 0.000 2.929 107 H HA 0.422 4.977 4.556 -0.001 0.000 0.317 107 H C 1.309 176.453 175.328 -0.306 0.000 1.031 107 H CA 1.072 56.656 56.048 -0.772 0.000 1.466 107 H CB 0.577 29.904 29.762 -0.725 0.000 1.482 107 H HN 0.909 nan 8.280 nan 0.000 0.561 108 G N 3.006 111.771 108.800 -0.057 0.000 2.176 108 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 108 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 108 G C 0.623 175.491 174.900 -0.054 0.000 0.979 108 G CA 0.071 45.202 45.100 0.052 0.000 0.641 108 G HN 1.020 nan 8.290 nan 0.000 0.530 109 G N -0.445 108.272 108.800 -0.138 0.000 2.406 109 G HA2 0.528 4.487 3.960 -0.001 0.000 0.251 109 G HA3 0.528 4.487 3.960 -0.001 0.000 0.251 109 G C 0.202 175.102 174.900 0.000 0.000 1.271 109 G CA 0.261 45.285 45.100 -0.128 0.000 0.859 109 G HN 0.933 nan 8.290 nan 0.000 0.540 110 V N 3.085 123.018 119.914 0.032 0.000 2.338 110 V HA 0.332 4.451 4.120 -0.001 0.000 0.255 110 V C 0.282 176.541 176.094 0.275 0.000 1.082 110 V CA -0.002 62.367 62.300 0.115 0.000 0.951 110 V CB 0.080 31.925 31.823 0.037 0.000 1.102 110 V HN 0.770 nan 8.190 nan 0.000 0.489 111 T N 7.050 121.785 114.554 0.302 0.000 2.916 111 T HA 0.435 4.784 4.350 -0.001 0.000 0.298 111 T C -2.797 171.879 174.700 -0.039 0.000 1.031 111 T CA -1.435 60.753 62.100 0.146 0.000 0.993 111 T CB 2.276 71.284 68.868 0.233 0.000 1.045 111 T HN 0.236 nan 8.240 nan 0.000 0.454 112 P HA 0.057 nan 4.420 nan 0.000 0.266 112 P C 0.746 177.914 177.300 -0.220 0.000 1.195 112 P CA -0.080 62.707 63.100 -0.523 0.000 0.768 112 P CB 0.551 31.946 31.700 -0.507 0.000 0.838 113 D N 2.366 122.617 120.400 -0.249 0.000 2.182 113 D HA -0.229 4.410 4.640 -0.001 0.000 0.201 113 D C 0.713 176.794 176.300 -0.364 0.000 0.986 113 D CA 1.534 55.217 54.000 -0.529 0.000 0.847 113 D CB -0.701 39.603 40.800 -0.826 0.000 0.942 113 D HN 0.430 nan 8.370 nan 0.000 0.467 114 D N -0.451 119.755 120.400 -0.324 0.000 2.340 114 D HA 0.023 4.662 4.640 -0.001 0.000 0.220 114 D C 0.878 176.846 176.300 -0.553 0.000 1.039 114 D CA 0.030 53.831 54.000 -0.332 0.000 0.866 114 D CB 0.013 40.653 40.800 -0.267 0.000 0.913 114 D HN 0.077 nan 8.370 nan 0.000 0.523 115 S N -0.134 115.202 115.700 -0.607 0.000 2.539 115 S HA 0.021 4.491 4.470 -0.001 0.000 0.221 115 S C 0.830 175.092 174.600 -0.563 0.000 0.987 115 S CA -0.331 57.226 58.200 -1.071 0.000 0.929 115 S CB 0.315 63.127 63.200 -0.647 0.000 0.832 115 S HN 0.115 nan 8.310 nan 0.000 0.492 116 D N 1.580 121.888 120.400 -0.154 0.000 2.355 116 D HA 0.147 4.786 4.640 -0.001 0.000 0.218 116 D C 1.170 177.735 176.300 0.442 0.000 1.004 116 D CA 0.781 54.938 54.000 0.261 0.000 0.880 116 D CB -0.028 40.994 40.800 0.371 0.000 0.911 116 D HN 0.401 nan 8.370 nan 0.000 0.528 117 G N 0.548 109.595 108.800 0.412 0.000 2.289 117 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.280 117 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.280 117 G C -0.090 174.956 174.900 0.244 0.000 1.089 117 G CA 0.003 45.397 45.100 0.491 0.000 0.939 117 G HN 0.396 nan 8.290 nan 0.000 0.499 118 Y N 0.332 120.667 120.300 0.058 0.000 2.811 118 Y HA 0.250 4.800 4.550 -0.001 0.000 0.334 118 Y C -0.457 175.378 175.900 -0.108 0.000 1.247 118 Y CA -0.271 57.777 58.100 -0.087 0.000 1.526 118 Y CB 0.804 39.235 38.460 -0.048 0.000 1.284 118 Y HN 0.150 nan 8.280 nan 0.000 0.586 119 P HA -0.170 nan 4.420 nan 0.000 0.219 119 P C 0.065 177.321 177.300 -0.073 0.000 1.146 119 P CA 1.885 64.669 63.100 -0.527 0.000 0.808 119 P CB 0.251 31.358 31.700 -0.988 0.000 0.779 120 E N -1.491 118.752 120.200 0.071 0.000 2.451 120 E HA 0.271 4.621 4.350 -0.001 0.000 0.194 120 E C 0.727 177.532 176.600 0.342 0.000 1.027 120 E CA -0.240 56.401 56.400 0.402 0.000 0.914 120 E CB 0.133 30.198 29.700 0.608 0.000 1.054 120 E HN 0.093 nan 8.360 nan 0.000 0.461 121 A N 1.414 124.461 122.820 0.378 0.000 2.577 121 A HA 0.099 4.418 4.320 -0.001 0.000 0.280 121 A C 0.336 178.187 177.584 0.445 0.000 1.331 121 A CA -0.786 51.473 52.037 0.371 0.000 0.935 121 A CB -0.439 18.800 19.000 0.398 0.000 1.082 121 A HN 0.366 nan 8.150 nan 0.000 0.525 122 W N -0.408 121.103 121.300 0.353 0.000 2.079 122 W HA 0.485 5.145 4.660 -0.001 0.000 0.354 122 W C -0.763 175.957 176.519 0.336 0.000 1.302 122 W CA -0.368 57.081 57.345 0.173 0.000 1.281 122 W CB -0.343 29.120 29.460 0.004 0.000 1.165 122 W HN 0.289 nan 8.180 nan 0.000 0.603 123 F N 0.094 120.455 119.950 0.685 0.000 2.626 123 F HA 0.632 5.159 4.527 -0.001 0.000 0.311 123 F C -0.159 175.878 175.800 0.395 0.000 1.088 123 F CA -1.398 56.907 58.000 0.507 0.000 0.949 123 F CB 0.819 40.102 39.000 0.472 0.000 1.322 123 F HN 0.415 nan 8.300 nan 0.000 0.461 124 S N 0.143 116.126 115.700 0.471 0.000 2.718 124 S HA 0.471 4.940 4.470 -0.001 0.000 0.292 124 S C -0.424 174.258 174.600 0.137 0.000 1.125 124 S CA -1.017 57.308 58.200 0.208 0.000 1.013 124 S CB 0.983 64.287 63.200 0.173 0.000 1.192 124 S HN 0.930 nan 8.310 nan 0.000 0.535 125 K N 0.728 121.141 120.400 0.022 0.000 2.530 125 K HA -0.042 4.277 4.320 -0.001 0.000 0.280 125 K C -0.528 176.046 176.600 -0.043 0.000 1.004 125 K CA 0.976 57.239 56.287 -0.041 0.000 1.071 125 K CB -0.529 31.939 32.500 -0.053 0.000 0.876 125 K HN 0.582 nan 8.250 nan 0.000 0.487 126 D N 3.774 124.092 120.400 -0.137 0.000 2.997 126 D HA -0.266 4.373 4.640 -0.001 0.000 0.226 126 D C -0.242 176.059 176.300 0.002 0.000 1.189 126 D CA 1.568 55.496 54.000 -0.120 0.000 0.834 126 D CB -1.269 39.533 40.800 0.003 0.000 1.105 126 D HN 0.693 nan 8.370 nan 0.000 0.415 127 F N -1.965 118.031 119.950 0.077 0.000 2.988 127 F HA -0.264 4.262 4.527 -0.001 0.000 0.287 127 F C 1.616 177.396 175.800 -0.033 0.000 0.781 127 F CA 0.735 58.732 58.000 -0.005 0.000 1.221 127 F CB -2.059 36.870 39.000 -0.120 0.000 1.392 127 F HN 0.127 nan 8.300 nan 0.000 0.425 128 E N 0.062 120.348 120.200 0.144 0.000 2.049 128 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 128 E C 0.798 177.451 176.600 0.088 0.000 1.007 128 E CA 1.882 58.340 56.400 0.097 0.000 0.809 128 E CB 0.067 29.816 29.700 0.082 0.000 0.749 128 E HN 0.587 nan 8.360 nan 0.000 0.450 129 Q N -0.425 119.463 119.800 0.146 0.000 2.377 129 Q HA 0.303 4.643 4.340 -0.001 0.000 0.271 129 Q C -0.869 175.197 176.000 0.109 0.000 1.077 129 Q CA -0.503 55.392 55.803 0.154 0.000 0.820 129 Q CB 2.319 31.233 28.738 0.293 0.000 1.347 129 Q HN 0.040 nan 8.270 nan 0.000 0.444 130 T N -2.200 112.225 114.554 -0.215 0.000 2.912 130 T HA 0.661 5.010 4.350 -0.001 0.000 0.299 130 T C 0.286 174.394 174.700 -0.986 0.000 1.052 130 T CA -0.762 60.986 62.100 -0.588 0.000 0.996 130 T CB 1.459 69.799 68.868 -0.880 0.000 1.070 130 T HN 0.656 nan 8.240 nan 0.000 0.465 131 G N 2.292 110.061 108.800 -1.718 0.000 2.732 131 G HA2 0.400 4.359 3.960 -0.001 0.000 0.244 131 G HA3 0.400 4.359 3.960 -0.001 0.000 0.244 131 G C -1.013 173.660 174.900 -0.379 0.000 1.226 131 G CA -1.223 43.019 45.100 -1.430 0.000 0.860 131 G HN 0.611 nan 8.290 nan 0.000 0.583 132 P HA -0.110 nan 4.420 nan 0.000 0.222 132 P C 0.425 177.655 177.300 -0.117 0.000 1.147 132 P CA 1.312 64.379 63.100 -0.056 0.000 0.790 132 P CB 0.100 31.820 31.700 0.033 0.000 0.780 133 Y N -2.271 118.066 120.300 0.062 0.000 2.485 133 Y HA 0.247 4.797 4.550 -0.001 0.000 0.260 133 Y C 1.040 176.976 175.900 0.060 0.000 1.173 133 Y CA -0.912 57.215 58.100 0.044 0.000 1.252 133 Y CB -0.574 37.914 38.460 0.046 0.000 1.123 133 Y HN -0.190 nan 8.280 nan 0.000 0.524 134 F N 1.956 121.933 119.950 0.045 0.000 2.578 134 F HA 0.096 4.622 4.527 -0.001 0.000 0.376 134 F C 0.944 176.748 175.800 0.007 0.000 1.085 134 F CA 0.422 58.453 58.000 0.052 0.000 1.260 134 F CB 0.714 39.715 39.000 0.002 0.000 1.095 134 F HN -0.066 nan 8.300 nan 0.000 0.573 135 K N 4.844 124.946 120.400 -0.496 0.000 2.504 135 K HA 0.153 4.472 4.320 -0.001 0.000 0.203 135 K C -0.409 175.918 176.600 -0.456 0.000 1.350 135 K CA -0.095 56.010 56.287 -0.303 0.000 0.953 135 K CB 0.875 33.253 32.500 -0.204 0.000 1.243 135 K HN 0.641 nan 8.250 nan 0.000 0.534 136 R N 0.251 120.234 120.500 -0.861 0.000 2.668 136 R HA 0.359 4.699 4.340 -0.001 0.000 0.272 136 R C -0.237 175.778 176.300 -0.476 0.000 1.019 136 R CA -0.628 55.190 56.100 -0.470 0.000 0.894 136 R CB 1.326 31.503 30.300 -0.205 0.000 1.228 136 R HN -0.153 nan 8.270 nan 0.000 0.460 137 E N 0.652 120.680 120.200 -0.286 0.000 2.086 137 E HA 0.021 4.371 4.350 -0.001 0.000 0.190 137 E C 0.047 176.629 176.600 -0.030 0.000 0.975 137 E CA 0.888 57.063 56.400 -0.376 0.000 0.813 137 E CB 0.399 29.735 29.700 -0.607 0.000 0.768 137 E HN 0.265 nan 8.360 nan 0.000 0.457 138 V N 2.656 122.611 119.914 0.069 0.000 2.333 138 V HA 0.116 4.236 4.120 -0.001 0.000 0.274 138 V C -0.572 175.724 176.094 0.337 0.000 1.028 138 V CA -0.635 61.782 62.300 0.194 0.000 0.851 138 V CB 0.040 31.971 31.823 0.180 0.000 1.000 138 V HN 0.070 nan 8.190 nan 0.000 0.456 139 Y N 3.256 123.591 120.300 0.057 0.000 2.397 139 Y HA 0.284 4.834 4.550 -0.001 0.000 0.335 139 Y C 0.628 176.365 175.900 -0.271 0.000 1.213 139 Y CA -0.666 57.372 58.100 -0.104 0.000 1.391 139 Y CB 0.343 38.780 38.460 -0.037 0.000 1.293 139 Y HN 0.605 nan 8.280 nan 0.000 0.557 140 H N 3.529 122.296 119.070 -0.504 0.000 2.589 140 H HA 0.311 4.866 4.556 -0.001 0.000 0.335 140 H C -1.745 173.202 175.328 -0.636 0.000 1.019 140 H CA -0.757 54.879 56.048 -0.687 0.000 1.213 140 H CB 0.567 30.030 29.762 -0.497 0.000 1.472 140 H HN 0.529 nan 8.280 nan 0.000 0.508 141 Y N 6.299 126.437 120.300 -0.271 0.000 2.575 141 Y HA 0.238 4.787 4.550 -0.001 0.000 0.326 141 Y C -2.018 173.717 175.900 -0.274 0.000 0.979 141 Y CA -2.925 55.050 58.100 -0.208 0.000 1.286 141 Y CB 1.304 39.770 38.460 0.010 0.000 1.093 141 Y HN 0.653 nan 8.280 nan 0.000 0.501 142 P HA -0.081 nan 4.420 nan 0.000 0.225 142 P C -0.349 176.965 177.300 0.024 0.000 1.156 142 P CA 0.819 63.823 63.100 -0.159 0.000 0.787 142 P CB 0.307 31.918 31.700 -0.148 0.000 0.802 143 N N -0.675 118.070 118.700 0.075 0.000 2.727 143 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 143 N C -0.460 175.082 175.510 0.053 0.000 1.048 143 N CA 0.694 53.799 53.050 0.092 0.000 0.714 143 N CB -2.043 36.524 38.487 0.132 0.000 0.959 143 N HN 0.436 nan 8.380 nan 0.000 0.544 144 Q N 0.772 120.594 119.800 0.037 0.000 2.963 144 Q HA 0.188 4.527 4.340 -0.001 0.000 0.262 144 Q C 0.237 176.215 176.000 -0.037 0.000 1.318 144 Q CA 0.015 55.820 55.803 0.003 0.000 1.089 144 Q CB 0.442 29.180 28.738 -0.001 0.000 1.424 144 Q HN 0.468 nan 8.270 nan 0.000 0.560 145 Q N -0.486 119.292 119.800 -0.037 0.000 2.630 145 Q HA 0.483 4.823 4.340 -0.001 0.000 0.295 145 Q C -0.949 175.011 176.000 -0.066 0.000 0.944 145 Q CA -1.257 54.498 55.803 -0.081 0.000 0.766 145 Q CB 1.123 29.814 28.738 -0.080 0.000 1.471 145 Q HN 0.129 nan 8.270 nan 0.000 0.416 146 R N 0.282 120.721 120.500 -0.102 0.000 2.640 146 R HA 0.223 4.562 4.340 -0.001 0.000 0.270 146 R C 0.600 176.881 176.300 -0.031 0.000 1.024 146 R CA 0.986 57.047 56.100 -0.065 0.000 1.085 146 R CB 0.101 30.350 30.300 -0.085 0.000 0.963 146 R HN 0.759 nan 8.270 nan 0.000 0.426 147 G N 0.886 109.681 108.800 -0.008 0.000 2.257 147 G HA2 0.300 4.259 3.960 -0.001 0.000 0.235 147 G HA3 0.300 4.259 3.960 -0.001 0.000 0.235 147 G C -0.532 174.362 174.900 -0.010 0.000 1.225 147 G CA 0.460 45.558 45.100 -0.003 0.000 0.878 147 G HN 0.720 nan 8.290 nan 0.000 0.505 148 A N 1.793 124.601 122.820 -0.019 0.000 2.522 148 A HA 0.553 4.872 4.320 -0.001 0.000 0.291 148 A C -0.780 176.804 177.584 0.001 0.000 1.039 148 A CA -0.848 51.184 52.037 -0.008 0.000 0.643 148 A CB 0.446 19.444 19.000 -0.002 0.000 1.310 148 A HN 0.857 nan 8.150 nan 0.000 0.436 149 I N 1.147 121.728 120.570 0.019 0.000 2.312 149 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 149 I C -0.754 175.427 176.117 0.106 0.000 1.031 149 I CA -0.301 61.028 61.300 0.049 0.000 1.293 149 I CB 0.587 38.603 38.000 0.027 0.000 1.403 149 I HN 0.419 nan 8.210 nan 0.000 0.484 150 L N 6.958 128.285 121.223 0.173 0.000 2.304 150 L HA 0.620 4.960 4.340 -0.001 0.000 0.268 150 L C -0.552 176.520 176.870 0.337 0.000 1.010 150 L CA -0.445 54.525 54.840 0.217 0.000 0.813 150 L CB 1.273 43.401 42.059 0.116 0.000 1.315 150 L HN 0.577 nan 8.230 nan 0.000 0.445 151 W N 0.848 122.141 121.300 -0.012 0.000 3.083 151 W HA 0.593 5.252 4.660 -0.001 0.000 0.333 151 W C -1.922 174.599 176.519 0.003 0.000 1.217 151 W CA -1.439 55.895 57.345 -0.019 0.000 1.170 151 W CB 0.522 29.922 29.460 -0.101 0.000 1.437 151 W HN 0.551 nan 8.180 nan 0.000 0.557 152 Y N 0.615 120.857 120.300 -0.097 0.000 2.485 152 Y HA 0.780 5.330 4.550 -0.001 0.000 0.345 152 Y C -0.646 175.087 175.900 -0.279 0.000 0.998 152 Y CA -1.184 56.661 58.100 -0.425 0.000 1.059 152 Y CB 1.516 39.712 38.460 -0.441 0.000 1.234 152 Y HN 0.706 nan 8.280 nan 0.000 0.461 153 H N -1.272 117.625 119.070 -0.289 0.000 2.967 153 H HA 0.426 4.981 4.556 -0.001 0.000 0.318 153 H C -1.972 173.368 175.328 0.020 0.000 1.375 153 H CA -1.283 54.713 56.048 -0.088 0.000 1.132 153 H CB 1.146 30.728 29.762 -0.299 0.000 1.848 153 H HN 0.714 nan 8.280 nan 0.000 0.524 154 D N -0.830 119.735 120.400 0.275 0.000 2.399 154 D HA 0.093 4.732 4.640 -0.001 0.000 0.241 154 D C 0.004 176.410 176.300 0.177 0.000 1.133 154 D CA 0.216 54.323 54.000 0.178 0.000 0.890 154 D CB 0.517 41.410 40.800 0.154 0.000 1.201 154 D HN 0.674 nan 8.370 nan 0.000 0.432 155 H N 1.675 120.760 119.070 0.026 0.000 2.750 155 H HA 0.373 4.928 4.556 -0.001 0.000 0.252 155 H C -0.877 174.392 175.328 -0.097 0.000 1.176 155 H CA -0.324 55.709 56.048 -0.025 0.000 0.987 155 H CB 0.043 29.780 29.762 -0.042 0.000 1.810 155 H HN 0.405 nan 8.280 nan 0.000 0.630 156 A N 1.636 124.494 122.820 0.063 0.000 2.488 156 A HA 0.171 4.490 4.320 -0.001 0.000 0.249 156 A C 0.941 178.444 177.584 -0.135 0.000 1.083 156 A CA -0.298 51.725 52.037 -0.022 0.000 0.768 156 A CB -0.085 18.875 19.000 -0.067 0.000 1.017 156 A HN 0.381 nan 8.150 nan 0.000 0.496 157 M N 1.971 121.455 119.600 -0.193 0.000 2.301 157 M HA -0.071 4.409 4.480 -0.001 0.000 0.404 157 M C 1.396 177.486 176.300 -0.349 0.000 1.497 157 M CA 1.686 56.785 55.300 -0.335 0.000 0.867 157 M CB -0.792 31.623 32.600 -0.309 0.000 2.037 157 M HN 1.826 nan 8.290 nan 0.000 0.496 158 A N 3.812 126.452 122.820 -0.300 0.000 3.413 158 A HA -0.227 4.093 4.320 -0.001 0.000 0.268 158 A C 0.825 178.263 177.584 -0.243 0.000 1.128 158 A CA 1.728 53.621 52.037 -0.239 0.000 1.062 158 A CB -1.811 17.047 19.000 -0.237 0.000 1.121 158 A HN 0.788 nan 8.150 nan 0.000 0.895 159 L N -2.032 119.052 121.223 -0.232 0.000 3.086 159 L HA 0.105 4.444 4.340 -0.001 0.000 0.274 159 L C 2.072 178.837 176.870 -0.175 0.000 1.184 159 L CA 0.714 55.421 54.840 -0.221 0.000 1.002 159 L CB 0.184 42.135 42.059 -0.181 0.000 1.383 159 L HN 0.337 nan 8.230 nan 0.000 0.582 160 T N 0.909 115.379 114.554 -0.140 0.000 2.665 160 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 160 T C 1.986 176.616 174.700 -0.118 0.000 1.035 160 T CA 2.087 64.134 62.100 -0.088 0.000 1.151 160 T CB -0.183 68.636 68.868 -0.082 0.000 0.862 160 T HN 0.448 nan 8.240 nan 0.000 0.438 161 R N 1.202 121.601 120.500 -0.168 0.000 2.127 161 R HA -0.023 4.316 4.340 -0.001 0.000 0.238 161 R C 2.253 178.314 176.300 -0.399 0.000 1.134 161 R CA 1.405 57.380 56.100 -0.208 0.000 0.975 161 R CB -0.792 29.401 30.300 -0.178 0.000 0.865 161 R HN 0.359 nan 8.270 nan 0.000 0.447 162 L N 0.768 121.694 121.223 -0.495 0.000 2.068 162 L HA -0.028 4.311 4.340 -0.001 0.000 0.204 162 L C 1.890 178.538 176.870 -0.371 0.000 1.076 162 L CA 0.925 55.356 54.840 -0.683 0.000 0.753 162 L CB -0.521 41.034 42.059 -0.841 0.000 0.910 162 L HN 0.195 nan 8.230 nan 0.000 0.439 163 N N -0.147 118.471 118.700 -0.137 0.000 2.188 163 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 163 N C 1.875 177.399 175.510 0.024 0.000 1.018 163 N CA 0.990 54.064 53.050 0.040 0.000 0.858 163 N CB -0.403 38.158 38.487 0.124 0.000 0.989 163 N HN 0.055 nan 8.380 nan 0.000 0.426 164 V N 0.442 120.364 119.914 0.012 0.000 2.307 164 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 164 V C 1.964 178.068 176.094 0.017 0.000 1.045 164 V CA 1.310 63.651 62.300 0.069 0.000 1.024 164 V CB -0.730 31.147 31.823 0.090 0.000 0.651 164 V HN 0.247 nan 8.190 nan 0.000 0.449 165 Y N 1.372 121.546 120.300 -0.210 0.000 2.256 165 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 165 Y C 2.340 178.061 175.900 -0.299 0.000 1.155 165 Y CA 1.290 59.223 58.100 -0.279 0.000 1.203 165 Y CB -0.387 37.777 38.460 -0.492 0.000 0.980 165 Y HN 0.181 nan 8.280 nan 0.000 0.530 166 A N -0.738 121.949 122.820 -0.221 0.000 2.070 166 A HA 0.146 4.466 4.320 -0.001 0.000 0.220 166 A C 1.968 179.411 177.584 -0.236 0.000 1.159 166 A CA 1.521 53.415 52.037 -0.238 0.000 0.656 166 A CB -1.062 17.741 19.000 -0.330 0.000 0.800 166 A HN 0.892 nan 8.150 nan 0.000 0.453 167 G N -2.276 106.387 108.800 -0.228 0.000 2.234 167 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.153 167 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.153 167 G C 0.063 175.036 174.900 0.122 0.000 1.013 167 G CA -0.125 44.798 45.100 -0.294 0.000 0.712 167 G HN 0.310 nan 8.290 nan 0.000 0.491 168 L N 2.186 123.454 121.223 0.074 0.000 2.384 168 L HA 0.517 4.857 4.340 -0.001 0.000 0.258 168 L C 0.545 177.667 176.870 0.420 0.000 1.266 168 L CA -0.502 54.335 54.840 -0.005 0.000 1.162 168 L CB 0.283 42.237 42.059 -0.174 0.000 1.375 168 L HN 0.286 nan 8.230 nan 0.000 0.420 169 V N -1.482 118.730 119.914 0.498 0.000 3.049 169 V HA 1.072 5.192 4.120 -0.001 0.000 0.309 169 V C -0.189 175.969 176.094 0.106 0.000 1.148 169 V CA -0.434 62.099 62.300 0.387 0.000 0.990 169 V CB 1.809 33.892 31.823 0.433 0.000 1.039 169 V HN 0.390 nan 8.190 nan 0.000 0.430 170 G N 0.609 109.152 108.800 -0.428 0.000 2.623 170 G HA2 0.888 4.847 3.960 -0.001 0.000 0.290 170 G HA3 0.888 4.847 3.960 -0.001 0.000 0.290 170 G C -1.068 173.537 174.900 -0.492 0.000 1.437 170 G CA -0.272 44.432 45.100 -0.659 0.000 0.798 170 G HN 1.691 nan 8.290 nan 0.000 0.488 171 A N -0.602 122.176 122.820 -0.071 0.000 2.306 171 A HA 0.806 5.125 4.320 -0.001 0.000 0.330 171 A C -1.572 176.220 177.584 0.346 0.000 1.146 171 A CA -0.622 51.501 52.037 0.143 0.000 0.827 171 A CB 1.389 20.440 19.000 0.084 0.000 1.178 171 A HN 1.525 nan 8.150 nan 0.000 0.490 172 Y N 2.700 123.103 120.300 0.171 0.000 2.331 172 Y HA 0.529 5.078 4.550 -0.001 0.000 0.326 172 Y C -1.334 174.566 175.900 0.001 0.000 1.020 172 Y CA -1.153 57.014 58.100 0.112 0.000 1.136 172 Y CB 1.157 39.697 38.460 0.133 0.000 1.157 172 Y HN 0.483 nan 8.280 nan 0.000 0.444 173 I N 7.748 128.209 120.570 -0.181 0.000 2.354 173 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 173 I C -0.251 175.614 176.117 -0.420 0.000 0.989 173 I CA -1.051 60.100 61.300 -0.249 0.000 1.188 173 I CB 1.294 39.100 38.000 -0.324 0.000 1.342 173 I HN 0.588 nan 8.210 nan 0.000 0.457 174 I N 5.885 126.308 120.570 -0.244 0.000 2.304 174 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 174 I C 0.072 176.041 176.117 -0.247 0.000 1.018 174 I CA -0.476 60.703 61.300 -0.201 0.000 1.260 174 I CB 0.420 38.413 38.000 -0.011 0.000 1.390 174 I HN 0.357 nan 8.210 nan 0.000 0.475 175 H N 4.696 123.761 119.070 -0.007 0.000 2.604 175 H HA 0.184 4.739 4.556 -0.001 0.000 0.306 175 H C -0.694 174.637 175.328 0.004 0.000 1.075 175 H CA -0.527 55.519 56.048 -0.003 0.000 1.357 175 H CB 1.233 30.990 29.762 -0.009 0.000 1.426 175 H HN 0.461 nan 8.280 nan 0.000 0.470 176 D N 5.213 125.680 120.400 0.112 0.000 2.359 176 D HA 0.133 4.772 4.640 -0.001 0.000 0.230 176 D C -1.611 174.725 176.300 0.061 0.000 1.118 176 D CA -2.373 51.668 54.000 0.068 0.000 0.844 176 D CB 1.570 42.395 40.800 0.041 0.000 1.059 176 D HN 0.200 nan 8.370 nan 0.000 0.493 177 P HA -0.156 nan 4.420 nan 0.000 0.221 177 P C 1.039 178.352 177.300 0.023 0.000 1.145 177 P CA 1.086 64.205 63.100 0.031 0.000 0.795 177 P CB 0.026 31.741 31.700 0.026 0.000 0.775 178 K N 0.531 120.946 120.400 0.025 0.000 2.365 178 K HA -0.061 4.258 4.320 -0.001 0.000 0.199 178 K C 1.454 178.067 176.600 0.021 0.000 1.045 178 K CA 1.015 57.314 56.287 0.020 0.000 0.962 178 K CB -0.355 32.157 32.500 0.020 0.000 0.759 178 K HN 0.083 nan 8.250 nan 0.000 0.469 179 E N 0.960 121.175 120.200 0.026 0.000 2.481 179 E HA -0.021 4.328 4.350 -0.001 0.000 0.195 179 E C 1.518 178.128 176.600 0.018 0.000 1.047 179 E CA 0.105 56.520 56.400 0.025 0.000 0.867 179 E CB 0.232 29.951 29.700 0.032 0.000 0.858 179 E HN 0.281 nan 8.360 nan 0.000 0.513 180 K N 1.535 121.943 120.400 0.013 0.000 2.148 180 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 180 K C 2.130 178.730 176.600 0.001 0.000 1.050 180 K CA 0.961 57.249 56.287 0.002 0.000 0.942 180 K CB 0.047 32.543 32.500 -0.006 0.000 0.724 180 K HN 0.112 nan 8.250 nan 0.000 0.446 181 R N 0.517 121.021 120.500 0.006 0.000 2.152 181 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 181 R C 2.015 178.320 176.300 0.008 0.000 1.117 181 R CA 1.078 57.181 56.100 0.006 0.000 0.981 181 R CB -0.717 29.589 30.300 0.010 0.000 0.870 181 R HN 0.154 nan 8.270 nan 0.000 0.451 182 L N 0.840 122.069 121.223 0.010 0.000 2.265 182 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 182 L C 0.776 177.645 176.870 -0.002 0.000 1.117 182 L CA 1.108 55.953 54.840 0.009 0.000 0.782 182 L CB -0.479 41.586 42.059 0.010 0.000 0.914 182 L HN 0.283 nan 8.230 nan 0.000 0.441 183 K N -0.173 120.224 120.400 -0.006 0.000 3.160 183 K HA -0.187 4.132 4.320 -0.001 0.000 0.280 183 K C 0.033 176.619 176.600 -0.024 0.000 1.154 183 K CA 0.212 56.489 56.287 -0.016 0.000 0.822 183 K CB -1.860 30.629 32.500 -0.018 0.000 1.239 183 K HN 0.277 nan 8.250 nan 0.000 0.489 184 L N 0.778 121.990 121.223 -0.018 0.000 2.503 184 L HA -0.003 4.336 4.340 -0.001 0.000 0.287 184 L C -1.568 175.283 176.870 -0.032 0.000 1.252 184 L CA -1.270 53.556 54.840 -0.023 0.000 0.835 184 L CB -0.312 41.740 42.059 -0.011 0.000 1.099 184 L HN -0.121 nan 8.230 nan 0.000 0.516 185 P HA 0.021 nan 4.420 nan 0.000 0.265 185 P C -0.748 176.536 177.300 -0.028 0.000 1.187 185 P CA 0.130 63.197 63.100 -0.056 0.000 0.766 185 P CB 0.778 32.423 31.700 -0.092 0.000 0.820 186 S N 0.752 116.453 115.700 0.002 0.000 2.794 186 S HA 0.603 5.072 4.470 -0.001 0.000 0.299 186 S C -0.468 174.115 174.600 -0.029 0.000 1.179 186 S CA -0.670 57.520 58.200 -0.018 0.000 0.838 186 S CB 1.147 64.326 63.200 -0.034 0.000 1.206 186 S HN 0.437 nan 8.310 nan 0.000 0.523 187 D N 0.908 121.264 120.400 -0.073 0.000 3.608 187 D HA -0.228 4.411 4.640 -0.001 0.000 0.152 187 D C 1.044 177.229 176.300 -0.192 0.000 0.971 187 D CA 2.016 55.948 54.000 -0.114 0.000 1.072 187 D CB -1.283 39.457 40.800 -0.101 0.000 0.507 187 D HN 0.726 nan 8.370 nan 0.000 0.520 188 E N -0.201 119.782 120.200 -0.361 0.000 2.267 188 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 188 E C 1.649 177.871 176.600 -0.632 0.000 0.998 188 E CA 1.314 57.402 56.400 -0.521 0.000 0.830 188 E CB -0.380 28.874 29.700 -0.743 0.000 0.751 188 E HN 0.540 nan 8.360 nan 0.000 0.491 189 Y N 0.061 120.231 120.300 -0.217 0.000 2.470 189 Y HA 0.230 4.779 4.550 -0.001 0.000 0.284 189 Y C 0.138 175.857 175.900 -0.302 0.000 1.188 189 Y CA -0.345 57.474 58.100 -0.468 0.000 1.269 189 Y CB 0.238 38.300 38.460 -0.664 0.000 1.094 189 Y HN -0.134 nan 8.280 nan 0.000 0.518 190 D N 0.573 120.910 120.400 -0.106 0.000 2.469 190 D HA 0.453 5.092 4.640 -0.001 0.000 0.251 190 D C -1.416 174.882 176.300 -0.004 0.000 1.173 190 D CA -0.312 53.652 54.000 -0.060 0.000 0.882 190 D CB 1.308 42.097 40.800 -0.018 0.000 1.129 190 D HN -0.163 nan 8.370 nan 0.000 0.549 191 V N 5.653 125.584 119.914 0.027 0.000 2.525 191 V HA 0.466 4.585 4.120 -0.001 0.000 0.299 191 V C -2.315 173.923 176.094 0.239 0.000 1.034 191 V CA -1.702 60.691 62.300 0.156 0.000 0.863 191 V CB 2.144 34.146 31.823 0.297 0.000 0.999 191 V HN 0.446 nan 8.190 nan 0.000 0.423 192 P HA 0.470 nan 4.420 nan 0.000 0.279 192 P C -1.060 176.308 177.300 0.114 0.000 1.239 192 P CA -0.269 62.905 63.100 0.123 0.000 0.789 192 P CB 0.721 32.456 31.700 0.059 0.000 0.933 193 L N 3.524 124.790 121.223 0.072 0.000 2.388 193 L HA 0.384 4.723 4.340 -0.001 0.000 0.267 193 L C -0.625 176.179 176.870 -0.110 0.000 0.995 193 L CA -0.667 54.166 54.840 -0.012 0.000 0.864 193 L CB 0.926 42.982 42.059 -0.005 0.000 1.216 193 L HN 0.162 nan 8.230 nan 0.000 0.430 194 L N 4.908 126.040 121.223 -0.151 0.000 2.261 194 L HA 0.433 4.773 4.340 -0.001 0.000 0.289 194 L C -0.071 176.659 176.870 -0.233 0.000 1.059 194 L CA 0.208 54.919 54.840 -0.215 0.000 0.816 194 L CB 0.931 42.867 42.059 -0.204 0.000 1.191 194 L HN 0.432 nan 8.230 nan 0.000 0.431 195 I N 3.196 123.605 120.570 -0.269 0.000 2.321 195 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 195 I C -0.034 175.989 176.117 -0.156 0.000 0.998 195 I CA -0.288 60.840 61.300 -0.287 0.000 1.227 195 I CB 1.286 38.969 38.000 -0.527 0.000 1.368 195 I HN 0.575 nan 8.210 nan 0.000 0.466 196 T N 1.014 115.532 114.554 -0.059 0.000 2.879 196 T HA 0.382 4.732 4.350 -0.001 0.000 0.290 196 T C -0.769 174.000 174.700 0.114 0.000 0.993 196 T CA -1.067 61.078 62.100 0.076 0.000 0.975 196 T CB 1.604 70.541 68.868 0.115 0.000 0.981 196 T HN 0.532 nan 8.240 nan 0.000 0.439 197 D N 2.682 123.219 120.400 0.228 0.000 2.255 197 D HA 0.445 5.084 4.640 -0.001 0.000 0.249 197 D C -0.118 176.344 176.300 0.271 0.000 1.078 197 D CA -0.707 53.416 54.000 0.206 0.000 0.896 197 D CB 0.977 41.907 40.800 0.217 0.000 1.194 197 D HN 0.373 nan 8.370 nan 0.000 0.429 198 R N 0.917 121.529 120.500 0.187 0.000 2.808 198 R HA 0.565 4.905 4.340 -0.001 0.000 0.272 198 R C -0.710 175.775 176.300 0.309 0.000 0.995 198 R CA -0.778 55.474 56.100 0.253 0.000 0.917 198 R CB 1.913 32.203 30.300 -0.016 0.000 1.217 198 R HN 0.492 nan 8.270 nan 0.000 0.471 199 T N 2.353 117.219 114.554 0.519 0.000 2.797 199 T HA 0.625 4.974 4.350 -0.001 0.000 0.279 199 T C 0.116 175.006 174.700 0.317 0.000 0.991 199 T CA -0.420 61.901 62.100 0.369 0.000 0.979 199 T CB 0.887 70.056 68.868 0.502 0.000 0.943 199 T HN 0.303 nan 8.240 nan 0.000 0.444 200 I N 3.508 124.171 120.570 0.155 0.000 2.465 200 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 200 I C 0.146 176.308 176.117 0.075 0.000 1.014 200 I CA -1.132 60.237 61.300 0.116 0.000 1.093 200 I CB 1.747 39.770 38.000 0.040 0.000 1.267 200 I HN 0.469 nan 8.210 nan 0.000 0.431 201 N N 4.420 123.178 118.700 0.097 0.000 2.354 201 N HA 0.094 4.833 4.740 -0.001 0.000 0.246 201 N C 0.887 176.411 175.510 0.024 0.000 1.285 201 N CA -0.201 52.878 53.050 0.048 0.000 0.925 201 N CB 0.893 39.430 38.487 0.082 0.000 1.174 201 N HN 0.601 nan 8.380 nan 0.000 0.478 202 E N 0.271 120.474 120.200 0.006 0.000 2.097 202 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 202 E C 0.561 177.170 176.600 0.015 0.000 1.000 202 E CA 1.418 57.821 56.400 0.004 0.000 0.804 202 E CB -0.077 29.621 29.700 -0.002 0.000 0.740 202 E HN 0.596 nan 8.360 nan 0.000 0.454 203 D N -0.855 119.558 120.400 0.021 0.000 2.378 203 D HA -0.038 4.601 4.640 -0.001 0.000 0.227 203 D C 1.282 177.597 176.300 0.025 0.000 1.012 203 D CA 0.936 54.949 54.000 0.022 0.000 0.905 203 D CB 0.039 40.853 40.800 0.022 0.000 0.895 203 D HN 0.292 nan 8.370 nan 0.000 0.532 204 G N 0.095 108.913 108.800 0.031 0.000 2.176 204 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.253 204 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.253 204 G C 0.415 175.337 174.900 0.037 0.000 0.979 204 G CA 0.440 45.560 45.100 0.033 0.000 0.641 204 G HN 0.846 nan 8.290 nan 0.000 0.530 205 S N 0.221 115.950 115.700 0.048 0.000 2.585 205 S HA 0.649 5.119 4.470 -0.001 0.000 0.273 205 S C 0.629 175.301 174.600 0.120 0.000 1.339 205 S CA -0.662 57.576 58.200 0.063 0.000 1.028 205 S CB 1.432 64.676 63.200 0.073 0.000 0.906 205 S HN 0.657 nan 8.310 nan 0.000 0.528 206 L N 2.029 123.340 121.223 0.146 0.000 2.426 206 L HA 0.333 4.672 4.340 -0.001 0.000 0.271 206 L C -0.129 176.921 176.870 0.301 0.000 1.169 206 L CA -0.346 54.625 54.840 0.218 0.000 0.836 206 L CB 0.164 42.349 42.059 0.210 0.000 1.112 206 L HN 0.738 nan 8.230 nan 0.000 0.465 207 F N 4.002 124.080 119.950 0.214 0.000 2.427 207 F HA 0.408 4.934 4.527 -0.001 0.000 0.346 207 F C -0.903 174.991 175.800 0.157 0.000 1.120 207 F CA -0.570 57.525 58.000 0.159 0.000 1.033 207 F CB 0.885 39.954 39.000 0.115 0.000 1.126 207 F HN 0.239 nan 8.300 nan 0.000 0.462 208 Y N 8.178 127.892 120.300 -0.976 0.000 2.406 208 Y HA 0.516 5.066 4.550 -0.001 0.000 0.340 208 Y C -2.522 172.642 175.900 -1.227 0.000 0.975 208 Y CA -2.675 54.761 58.100 -1.107 0.000 1.056 208 Y CB 1.741 39.560 38.460 -1.069 0.000 1.210 208 Y HN 0.465 nan 8.280 nan 0.000 0.448 209 P HA 0.047 nan 4.420 nan 0.000 0.271 209 P C -0.044 176.975 177.300 -0.469 0.000 1.220 209 P CA 0.172 62.819 63.100 -0.754 0.000 0.768 209 P CB 1.384 32.871 31.700 -0.355 0.000 0.848 210 S N 1.709 117.245 115.700 -0.274 0.000 2.575 210 S HA 0.472 4.942 4.470 -0.001 0.000 0.215 210 S C 0.612 175.138 174.600 -0.124 0.000 0.966 210 S CA 0.050 58.147 58.200 -0.173 0.000 0.911 210 S CB -0.128 62.996 63.200 -0.127 0.000 0.780 210 S HN 0.761 nan 8.310 nan 0.000 0.514 211 A N 0.982 123.738 122.820 -0.107 0.000 2.586 211 A HA 0.725 5.045 4.320 -0.001 0.000 0.291 211 A C -3.306 174.245 177.584 -0.055 0.000 1.062 211 A CA -1.446 50.546 52.037 -0.075 0.000 0.666 211 A CB -0.013 18.956 19.000 -0.051 0.000 1.281 211 A HN 0.189 nan 8.150 nan 0.000 0.421 212 P HA 0.345 nan 4.420 nan 0.000 0.274 212 P C -0.508 176.787 177.300 -0.009 0.000 1.237 212 P CA -0.227 62.861 63.100 -0.020 0.000 0.793 212 P CB 0.404 32.100 31.700 -0.006 0.000 0.977 213 E N 1.755 121.952 120.200 -0.005 0.000 2.384 213 E HA 0.014 4.363 4.350 -0.001 0.000 0.266 213 E C -0.187 176.412 176.600 -0.002 0.000 1.012 213 E CA 0.079 56.477 56.400 -0.003 0.000 0.901 213 E CB -0.212 29.482 29.700 -0.010 0.000 0.967 213 E HN 0.395 nan 8.360 nan 0.000 0.435 214 N N 2.148 120.847 118.700 -0.002 0.000 2.725 214 N HA -0.102 4.637 4.740 -0.001 0.000 0.256 214 N C -2.504 173.008 175.510 0.003 0.000 1.087 214 N CA 0.163 53.214 53.050 0.001 0.000 0.690 214 N CB -1.207 37.281 38.487 0.002 0.000 0.891 214 N HN 0.388 nan 8.380 nan 0.000 0.553 215 P HA 0.012 nan 4.420 nan 0.000 0.263 215 P C 0.397 177.700 177.300 0.006 0.000 1.345 215 P CA 0.254 63.353 63.100 -0.001 0.000 1.119 215 P CB 0.157 31.851 31.700 -0.010 0.000 1.363 216 S N 4.960 120.668 115.700 0.014 0.000 2.715 216 S HA -0.060 4.410 4.470 -0.001 0.000 0.318 216 S C -1.093 173.521 174.600 0.024 0.000 1.242 216 S CA -0.594 57.620 58.200 0.023 0.000 1.044 216 S CB -0.085 63.136 63.200 0.036 0.000 0.760 216 S HN 0.231 nan 8.310 nan 0.000 0.501 217 P HA 0.016 nan 4.420 nan 0.000 0.228 217 P C 1.284 178.607 177.300 0.037 0.000 1.151 217 P CA 0.641 63.754 63.100 0.022 0.000 0.770 217 P CB -0.025 31.687 31.700 0.020 0.000 0.786 218 S N -0.336 115.399 115.700 0.058 0.000 2.382 218 S HA -0.070 4.399 4.470 -0.001 0.000 0.228 218 S C 0.971 175.646 174.600 0.126 0.000 1.027 218 S CA 0.603 58.868 58.200 0.108 0.000 0.991 218 S CB -0.873 62.402 63.200 0.125 0.000 0.823 218 S HN 0.163 nan 8.310 nan 0.000 0.469 219 L N 3.279 124.531 121.223 0.048 0.000 2.514 219 L HA 0.121 4.460 4.340 -0.001 0.000 0.280 219 L C -1.824 174.948 176.870 -0.164 0.000 1.223 219 L CA -1.387 53.416 54.840 -0.063 0.000 0.864 219 L CB -0.371 41.655 42.059 -0.055 0.000 1.118 219 L HN 0.128 nan 8.230 nan 0.000 0.494 220 P HA 0.109 nan 4.420 nan 0.000 0.274 220 P C -1.229 175.958 177.300 -0.188 0.000 1.256 220 P CA -0.447 62.465 63.100 -0.314 0.000 0.795 220 P CB 0.696 32.096 31.700 -0.499 0.000 1.038 221 N N 0.221 118.845 118.700 -0.126 0.000 2.461 221 N HA 0.416 5.155 4.740 -0.001 0.000 0.284 221 N C -2.600 172.871 175.510 -0.065 0.000 1.049 221 N CA -1.559 51.438 53.050 -0.089 0.000 0.889 221 N CB 0.444 38.895 38.487 -0.060 0.000 1.365 221 N HN 0.162 nan 8.380 nan 0.000 0.499 222 P HA 0.246 nan 4.420 nan 0.000 0.274 222 P C -1.062 176.147 177.300 -0.152 0.000 1.246 222 P CA -0.545 62.486 63.100 -0.114 0.000 0.795 222 P CB 0.967 32.585 31.700 -0.136 0.000 1.006 223 S N 0.516 116.125 115.700 -0.152 0.000 2.500 223 S HA 0.449 4.918 4.470 -0.001 0.000 0.301 223 S C -0.172 174.340 174.600 -0.148 0.000 1.092 223 S CA -0.960 57.136 58.200 -0.173 0.000 1.030 223 S CB 0.189 63.297 63.200 -0.152 0.000 1.031 223 S HN 0.465 nan 8.310 nan 0.000 0.483 224 I N 5.016 125.484 120.570 -0.170 0.000 3.003 224 I HA 0.218 4.388 4.170 -0.001 0.000 0.294 224 I C -0.187 175.904 176.117 -0.043 0.000 1.237 224 I CA 0.165 61.399 61.300 -0.110 0.000 1.417 224 I CB 0.628 38.534 38.000 -0.156 0.000 1.340 224 I HN 0.519 nan 8.210 nan 0.000 0.594 225 V N 3.752 123.663 119.914 -0.006 0.000 2.815 225 V HA 0.559 4.679 4.120 -0.001 0.000 0.314 225 V C -2.245 173.904 176.094 0.092 0.000 1.064 225 V CA -1.347 60.961 62.300 0.014 0.000 0.952 225 V CB 0.993 32.784 31.823 -0.053 0.000 1.020 225 V HN 0.704 nan 8.190 nan 0.000 0.439 226 P HA 0.321 nan 4.420 nan 0.000 0.229 226 P C 0.197 177.643 177.300 0.243 0.000 1.160 226 P CA 1.236 64.456 63.100 0.199 0.000 0.777 226 P CB 0.324 32.115 31.700 0.152 0.000 0.814 227 A N -1.048 121.853 122.820 0.134 0.000 2.594 227 A HA 0.624 4.944 4.320 -0.001 0.000 0.296 227 A C -2.051 175.583 177.584 0.082 0.000 1.061 227 A CA -0.488 51.602 52.037 0.090 0.000 0.689 227 A CB 0.630 19.665 19.000 0.059 0.000 1.280 227 A HN -0.035 nan 8.150 nan 0.000 0.406 228 F N 1.444 121.354 119.950 -0.067 0.000 2.518 228 F HA 0.650 5.176 4.527 -0.001 0.000 0.323 228 F C -0.864 174.905 175.800 -0.051 0.000 1.129 228 F CA -0.631 57.308 58.000 -0.101 0.000 0.920 228 F CB 1.643 40.565 39.000 -0.130 0.000 1.160 228 F HN 0.649 nan 8.300 nan 0.000 0.440 229 c N 4.785 122.716 118.600 -1.116 0.000 2.340 229 c HA 0.761 5.330 4.570 -0.001 0.000 0.323 229 c C 0.658 174.124 174.090 -1.041 0.000 1.260 229 c CA -0.865 54.985 56.329 -0.797 0.000 1.464 229 c CB 0.491 42.761 42.510 -0.400 0.000 2.156 229 c HN 1.085 nan 8.230 nan 0.000 0.476 230 G N 1.694 110.141 108.800 -0.589 0.000 2.420 230 G HA2 0.385 4.344 3.960 -0.001 0.000 0.284 230 G HA3 0.385 4.344 3.960 -0.001 0.000 0.284 230 G C 0.352 175.217 174.900 -0.059 0.000 1.177 230 G CA -0.160 44.857 45.100 -0.138 0.000 0.841 230 G HN 0.859 nan 8.290 nan 0.000 0.527 231 E N -0.451 119.750 120.200 0.003 0.000 2.427 231 E HA 0.035 4.384 4.350 -0.001 0.000 0.196 231 E C 0.326 176.950 176.600 0.040 0.000 1.028 231 E CA 0.669 57.079 56.400 0.018 0.000 0.864 231 E CB 0.337 30.046 29.700 0.014 0.000 0.813 231 E HN 0.376 nan 8.360 nan 0.000 0.514 232 T N 0.759 115.270 114.554 -0.072 0.000 2.893 232 T HA 0.387 4.737 4.350 -0.001 0.000 0.293 232 T C -0.637 173.834 174.700 -0.382 0.000 1.027 232 T CA -0.709 61.144 62.100 -0.412 0.000 0.988 232 T CB 1.713 70.292 68.868 -0.481 0.000 1.043 232 T HN -0.099 nan 8.240 nan 0.000 0.461 233 I N 3.478 123.631 120.570 -0.695 0.000 2.359 233 I HA 0.465 4.635 4.170 -0.001 0.000 0.294 233 I C -0.600 175.208 176.117 -0.516 0.000 0.987 233 I CA -0.820 60.259 61.300 -0.369 0.000 1.225 233 I CB 0.994 38.962 38.000 -0.054 0.000 1.366 233 I HN 0.415 nan 8.210 nan 0.000 0.466 234 L N 6.426 127.497 121.223 -0.253 0.000 2.334 234 L HA 0.669 5.008 4.340 -0.001 0.000 0.272 234 L C -0.128 176.637 176.870 -0.175 0.000 1.020 234 L CA -0.711 54.010 54.840 -0.198 0.000 0.812 234 L CB 1.949 43.950 42.059 -0.096 0.000 1.264 234 L HN 0.240 nan 8.230 nan 0.000 0.439 235 V N 1.401 121.215 119.914 -0.168 0.000 2.638 235 V HA 0.400 4.519 4.120 -0.001 0.000 0.306 235 V C -0.292 175.681 176.094 -0.200 0.000 1.052 235 V CA -0.960 61.230 62.300 -0.184 0.000 0.885 235 V CB 1.635 33.358 31.823 -0.166 0.000 0.999 235 V HN 0.782 nan 8.190 nan 0.000 0.424 236 N N 3.182 121.739 118.700 -0.240 0.000 2.710 236 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 236 N C 1.110 176.397 175.510 -0.372 0.000 1.059 236 N CA 1.835 54.716 53.050 -0.280 0.000 0.720 236 N CB -1.101 37.281 38.487 -0.176 0.000 0.983 236 N HN 1.705 nan 8.380 nan 0.000 0.544 237 G N -2.144 106.369 108.800 -0.477 0.000 2.136 237 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.242 237 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.242 237 G C -0.226 174.598 174.900 -0.127 0.000 0.989 237 G CA 0.585 45.400 45.100 -0.474 0.000 0.682 237 G HN 0.368 nan 8.290 nan 0.000 0.522 238 K N 0.282 120.613 120.400 -0.115 0.000 2.378 238 K HA 0.574 4.893 4.320 -0.001 0.000 0.252 238 K C 0.421 176.988 176.600 -0.055 0.000 0.931 238 K CA -0.808 55.449 56.287 -0.050 0.000 0.794 238 K CB 2.543 35.003 32.500 -0.067 0.000 1.181 238 K HN 0.100 nan 8.250 nan 0.000 0.425 239 V N 3.116 123.018 119.914 -0.020 0.000 2.694 239 V HA -0.074 4.046 4.120 -0.001 0.000 0.306 239 V C 0.396 176.522 176.094 0.052 0.000 1.054 239 V CA 0.003 62.228 62.300 -0.124 0.000 1.161 239 V CB -0.217 31.563 31.823 -0.071 0.000 0.916 239 V HN 0.698 nan 8.190 nan 0.000 0.490 240 W N 4.394 125.721 121.300 0.045 0.000 6.688 240 W HA -0.139 4.521 4.660 -0.001 0.000 0.427 240 W C -2.088 174.518 176.519 0.146 0.000 1.797 240 W CA -0.556 56.822 57.345 0.054 0.000 1.061 240 W CB -1.681 27.714 29.460 -0.108 0.000 2.917 240 W HN 0.451 nan 8.180 nan 0.000 1.366 241 P HA 0.374 nan 4.420 nan 0.000 0.281 241 P C -0.831 176.561 177.300 0.153 0.000 1.281 241 P CA -0.227 62.937 63.100 0.106 0.000 0.811 241 P CB 1.130 32.785 31.700 -0.074 0.000 1.154 242 Y N -0.991 119.334 120.300 0.042 0.000 2.485 242 Y HA 0.758 5.307 4.550 -0.001 0.000 0.345 242 Y C -1.420 174.423 175.900 -0.094 0.000 0.998 242 Y CA -1.758 56.296 58.100 -0.077 0.000 1.059 242 Y CB 1.077 39.508 38.460 -0.049 0.000 1.234 242 Y HN 0.171 nan 8.280 nan 0.000 0.461 243 L N 3.339 124.556 121.223 -0.010 0.000 2.349 243 L HA 0.467 4.806 4.340 -0.001 0.000 0.278 243 L C -0.688 176.269 176.870 0.146 0.000 0.996 243 L CA -0.572 54.292 54.840 0.040 0.000 0.825 243 L CB 1.616 43.707 42.059 0.054 0.000 1.243 243 L HN 0.814 nan 8.230 nan 0.000 0.412 244 E N 4.171 124.481 120.200 0.183 0.000 2.299 244 E HA 0.352 4.701 4.350 -0.001 0.000 0.272 244 E C -0.713 175.900 176.600 0.021 0.000 1.043 244 E CA -0.094 56.369 56.400 0.104 0.000 0.895 244 E CB 1.006 30.789 29.700 0.138 0.000 1.011 244 E HN 0.532 nan 8.360 nan 0.000 0.432 245 V N 0.548 120.385 119.914 -0.128 0.000 2.864 245 V HA 0.424 4.544 4.120 -0.001 0.000 0.314 245 V C -0.079 175.988 176.094 -0.046 0.000 1.073 245 V CA -1.129 61.023 62.300 -0.246 0.000 0.956 245 V CB 1.838 33.076 31.823 -0.974 0.000 1.023 245 V HN 0.518 nan 8.190 nan 0.000 0.435 246 E N 3.428 123.780 120.200 0.253 0.000 2.390 246 E HA 0.270 4.619 4.350 -0.001 0.000 0.261 246 E C -2.380 174.355 176.600 0.224 0.000 1.076 246 E CA -1.772 54.773 56.400 0.242 0.000 0.905 246 E CB 0.649 30.518 29.700 0.281 0.000 0.984 246 E HN 0.637 nan 8.360 nan 0.000 0.427 247 P HA 0.042 nan 4.420 nan 0.000 0.244 247 P C -1.141 176.247 177.300 0.147 0.000 1.769 247 P CA 0.292 63.488 63.100 0.159 0.000 1.102 247 P CB -0.189 31.563 31.700 0.086 0.000 1.937 248 R N 0.049 120.702 120.500 0.255 0.000 2.826 248 R HA 0.491 4.830 4.340 -0.001 0.000 0.269 248 R C -0.987 175.456 176.300 0.238 0.000 1.031 248 R CA -1.239 54.940 56.100 0.130 0.000 0.900 248 R CB 0.733 30.997 30.300 -0.059 0.000 1.318 248 R HN -0.197 nan 8.270 nan 0.000 0.447 249 K N 0.747 121.179 120.400 0.053 0.000 2.379 249 K HA 0.179 4.499 4.320 -0.001 0.000 0.284 249 K C -1.118 175.508 176.600 0.044 0.000 1.044 249 K CA 0.173 56.492 56.287 0.053 0.000 0.974 249 K CB 0.290 32.768 32.500 -0.037 0.000 0.962 249 K HN 0.303 nan 8.250 nan 0.000 0.474 250 Y N 1.025 121.318 120.300 -0.012 0.000 2.468 250 Y HA 0.314 4.864 4.550 -0.001 0.000 0.342 250 Y C 0.236 175.956 175.900 -0.300 0.000 1.021 250 Y CA -0.859 57.157 58.100 -0.140 0.000 1.079 250 Y CB 1.765 40.127 38.460 -0.163 0.000 1.226 250 Y HN 0.416 nan 8.280 nan 0.000 0.460 251 R N 2.736 123.084 120.500 -0.253 0.000 2.346 251 R HA 0.575 4.914 4.340 -0.001 0.000 0.311 251 R C -2.025 174.042 176.300 -0.389 0.000 0.983 251 R CA -0.404 55.579 56.100 -0.195 0.000 0.880 251 R CB 0.547 30.801 30.300 -0.076 0.000 1.100 251 R HN 0.562 nan 8.270 nan 0.000 0.453 252 F N 2.889 122.937 119.950 0.164 0.000 2.520 252 F HA 0.473 5.000 4.527 -0.001 0.000 0.322 252 F C 0.091 175.945 175.800 0.091 0.000 1.103 252 F CA -1.086 57.008 58.000 0.156 0.000 0.926 252 F CB 1.609 40.728 39.000 0.198 0.000 1.154 252 F HN 0.220 nan 8.300 nan 0.000 0.453 253 R N 2.838 123.481 120.500 0.238 0.000 2.287 253 R HA 0.398 4.738 4.340 -0.001 0.000 0.327 253 R C -1.070 175.289 176.300 0.097 0.000 1.109 253 R CA -0.531 55.645 56.100 0.126 0.000 1.013 253 R CB 0.400 30.746 30.300 0.077 0.000 1.126 253 R HN 0.368 nan 8.270 nan 0.000 0.503 254 V N 5.487 125.451 119.914 0.084 0.000 2.406 254 V HA 0.403 4.523 4.120 -0.001 0.000 0.272 254 V C 0.642 176.698 176.094 -0.063 0.000 1.043 254 V CA -0.471 61.845 62.300 0.027 0.000 0.915 254 V CB 1.015 32.887 31.823 0.081 0.000 0.988 254 V HN 0.511 nan 8.190 nan 0.000 0.466 255 I N 4.292 124.755 120.570 -0.180 0.000 2.418 255 I HA 0.359 4.529 4.170 -0.001 0.000 0.287 255 I C -0.070 175.788 176.117 -0.431 0.000 1.008 255 I CA -0.521 60.557 61.300 -0.371 0.000 1.104 255 I CB 1.800 39.504 38.000 -0.495 0.000 1.264 255 I HN 0.474 nan 8.210 nan 0.000 0.438 256 N N 5.431 123.884 118.700 -0.412 0.000 2.415 256 N HA 0.284 5.023 4.740 -0.001 0.000 0.250 256 N C 0.215 175.396 175.510 -0.547 0.000 1.127 256 N CA -0.045 52.821 53.050 -0.305 0.000 0.945 256 N CB 1.404 39.856 38.487 -0.060 0.000 1.196 256 N HN 0.757 nan 8.380 nan 0.000 0.499 257 A N 2.420 124.946 122.820 -0.490 0.000 2.500 257 A HA 0.248 4.568 4.320 -0.001 0.000 0.267 257 A C 0.295 177.832 177.584 -0.078 0.000 1.290 257 A CA -0.403 51.305 52.037 -0.548 0.000 0.928 257 A CB -0.061 18.677 19.000 -0.436 0.000 1.066 257 A HN 0.502 nan 8.150 nan 0.000 0.516 258 S N 0.394 116.106 115.700 0.021 0.000 2.610 258 S HA 0.175 4.645 4.470 -0.001 0.000 0.273 258 S C 0.925 175.629 174.600 0.174 0.000 1.274 258 S CA -0.593 57.702 58.200 0.159 0.000 1.023 258 S CB 0.944 64.284 63.200 0.233 0.000 0.962 258 S HN 0.492 nan 8.310 nan 0.000 0.523 259 N N 1.567 120.408 118.700 0.234 0.000 2.043 259 N HA -0.077 4.663 4.740 -0.001 0.000 0.193 259 N C 1.380 176.985 175.510 0.159 0.000 1.037 259 N CA 1.711 54.887 53.050 0.209 0.000 0.851 259 N CB -0.167 38.461 38.487 0.236 0.000 1.027 259 N HN 0.580 nan 8.380 nan 0.000 0.422 260 T N -1.210 113.432 114.554 0.147 0.000 3.115 260 T HA 0.158 4.508 4.350 -0.001 0.000 0.256 260 T C 0.521 175.202 174.700 -0.032 0.000 0.970 260 T CA -0.453 61.669 62.100 0.038 0.000 1.010 260 T CB 0.779 69.675 68.868 0.047 0.000 1.151 260 T HN 0.022 nan 8.240 nan 0.000 0.479 261 R N 2.492 122.955 120.500 -0.062 0.000 2.537 261 R HA 0.224 4.563 4.340 -0.001 0.000 0.280 261 R C -0.909 175.178 176.300 -0.356 0.000 1.058 261 R CA 0.623 56.572 56.100 -0.252 0.000 1.057 261 R CB 0.309 30.387 30.300 -0.371 0.000 0.973 261 R HN 0.093 nan 8.270 nan 0.000 0.438 262 T N 4.526 118.869 114.554 -0.351 0.000 2.829 262 T HA 0.306 4.655 4.350 -0.001 0.000 0.282 262 T C -1.077 173.356 174.700 -0.444 0.000 0.990 262 T CA -0.222 61.708 62.100 -0.284 0.000 1.028 262 T CB 0.470 69.276 68.868 -0.103 0.000 0.951 262 T HN 0.348 nan 8.240 nan 0.000 0.460 263 Y N 2.034 122.291 120.300 -0.072 0.000 2.387 263 Y HA 0.462 5.011 4.550 -0.001 0.000 0.330 263 Y C 0.865 176.667 175.900 -0.163 0.000 1.133 263 Y CA -1.028 57.002 58.100 -0.116 0.000 1.152 263 Y CB 1.038 39.408 38.460 -0.151 0.000 1.215 263 Y HN 0.455 nan 8.280 nan 0.000 0.466 264 N N 3.034 121.719 118.700 -0.026 0.000 2.573 264 N HA 0.287 5.027 4.740 -0.001 0.000 0.262 264 N C -2.047 173.346 175.510 -0.194 0.000 1.029 264 N CA -0.334 52.637 53.050 -0.131 0.000 0.882 264 N CB 0.661 39.107 38.487 -0.068 0.000 1.204 264 N HN 0.553 nan 8.380 nan 0.000 0.519 265 L N 1.920 122.865 121.223 -0.463 0.000 2.334 265 L HA 0.512 4.852 4.340 -0.001 0.000 0.277 265 L C 0.679 177.464 176.870 -0.141 0.000 1.075 265 L CA -0.119 54.458 54.840 -0.438 0.000 0.804 265 L CB 1.450 42.965 42.059 -0.906 0.000 1.174 265 L HN 0.555 nan 8.230 nan 0.000 0.438 266 S N 1.796 117.547 115.700 0.085 0.000 2.638 266 S HA 0.773 5.242 4.470 -0.001 0.000 0.274 266 S C -1.007 173.655 174.600 0.103 0.000 1.157 266 S CA -1.064 57.243 58.200 0.178 0.000 0.826 266 S CB 0.995 64.219 63.200 0.040 0.000 1.139 266 S HN 0.361 nan 8.310 nan 0.000 0.474 267 L N 2.136 123.293 121.223 -0.110 0.000 2.282 267 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 267 L C 0.890 177.689 176.870 -0.118 0.000 1.033 267 L CA -0.749 54.015 54.840 -0.127 0.000 0.807 267 L CB 1.143 43.025 42.059 -0.295 0.000 1.209 267 L HN 0.961 nan 8.230 nan 0.000 0.423 268 D N 1.533 121.886 120.400 -0.079 0.000 2.350 268 D HA -0.188 4.451 4.640 -0.001 0.000 0.216 268 D C 0.989 177.227 176.300 -0.104 0.000 0.968 268 D CA 0.756 54.710 54.000 -0.077 0.000 0.894 268 D CB -0.140 40.627 40.800 -0.056 0.000 0.909 268 D HN 0.614 nan 8.370 nan 0.000 0.520 269 N N 0.096 118.700 118.700 -0.159 0.000 2.383 269 N HA 0.043 4.782 4.740 -0.001 0.000 0.192 269 N C 1.592 176.992 175.510 -0.183 0.000 1.141 269 N CA 0.793 53.727 53.050 -0.192 0.000 0.851 269 N CB -0.245 38.050 38.487 -0.320 0.000 0.976 269 N HN 0.284 nan 8.380 nan 0.000 0.465 270 G N -1.075 107.628 108.800 -0.161 0.000 2.189 270 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.267 270 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.267 270 G C 0.503 175.310 174.900 -0.156 0.000 0.975 270 G CA 0.319 45.340 45.100 -0.131 0.000 0.644 270 G HN 0.799 nan 8.290 nan 0.000 0.537 271 G N -0.698 107.958 108.800 -0.241 0.000 2.699 271 G HA2 0.424 4.384 3.960 -0.001 0.000 0.246 271 G HA3 0.424 4.384 3.960 -0.001 0.000 0.246 271 G C -0.335 174.386 174.900 -0.298 0.000 1.219 271 G CA 0.242 45.218 45.100 -0.207 0.000 0.866 271 G HN 0.243 nan 8.290 nan 0.000 0.572 272 D N -0.646 119.621 120.400 -0.222 0.000 2.217 272 D HA 0.440 5.079 4.640 -0.001 0.000 0.248 272 D C -0.285 175.828 176.300 -0.312 0.000 1.008 272 D CA -0.032 53.821 54.000 -0.245 0.000 0.914 272 D CB 1.396 42.155 40.800 -0.068 0.000 1.182 272 D HN 0.088 nan 8.370 nan 0.000 0.451 273 F N 0.550 120.542 119.950 0.071 0.000 2.385 273 F HA 0.389 4.916 4.527 -0.001 0.000 0.336 273 F C 0.841 176.677 175.800 0.060 0.000 1.100 273 F CA -0.735 57.319 58.000 0.090 0.000 1.116 273 F CB 0.578 39.703 39.000 0.209 0.000 1.166 273 F HN 0.029 nan 8.300 nan 0.000 0.511 274 I N 2.398 123.102 120.570 0.223 0.000 2.307 274 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 274 I C -0.118 176.054 176.117 0.091 0.000 1.054 274 I CA -0.448 60.922 61.300 0.117 0.000 1.218 274 I CB 0.906 38.936 38.000 0.050 0.000 1.398 274 I HN 0.578 nan 8.210 nan 0.000 0.475 275 Q N 6.562 126.397 119.800 0.058 0.000 2.286 275 Q HA 0.203 4.543 4.340 -0.001 0.000 0.267 275 Q C 0.746 176.702 176.000 -0.074 0.000 1.028 275 Q CA 0.046 55.825 55.803 -0.041 0.000 0.901 275 Q CB 0.894 29.567 28.738 -0.108 0.000 1.183 275 Q HN 0.849 nan 8.270 nan 0.000 0.392 276 I N 0.441 120.961 120.570 -0.084 0.000 4.181 276 I HA 0.533 4.702 4.170 -0.001 0.000 0.331 276 I C 0.474 176.527 176.117 -0.107 0.000 1.312 276 I CA -0.323 60.929 61.300 -0.079 0.000 1.146 276 I CB 1.062 39.038 38.000 -0.041 0.000 1.074 276 I HN 0.467 nan 8.210 nan 0.000 0.402 277 G N 0.892 109.595 108.800 -0.162 0.000 2.742 277 G HA2 0.580 4.540 3.960 -0.001 0.000 0.296 277 G HA3 0.580 4.540 3.960 -0.001 0.000 0.296 277 G C -1.006 173.721 174.900 -0.288 0.000 1.436 277 G CA -0.042 44.956 45.100 -0.170 0.000 0.928 277 G HN 0.253 nan 8.290 nan 0.000 0.520 278 S N 0.096 115.655 115.700 -0.235 0.000 2.776 278 S HA 0.514 4.983 4.470 -0.001 0.000 0.306 278 S C 0.635 175.157 174.600 -0.130 0.000 1.114 278 S CA -0.423 57.615 58.200 -0.270 0.000 0.973 278 S CB 1.490 64.538 63.200 -0.252 0.000 1.250 278 S HN 0.421 nan 8.310 nan 0.000 0.549 279 D N 1.396 121.740 120.400 -0.093 0.000 2.157 279 D HA -0.097 4.543 4.640 -0.001 0.000 0.191 279 D C 1.700 177.995 176.300 -0.009 0.000 1.004 279 D CA 1.950 55.937 54.000 -0.023 0.000 0.854 279 D CB -0.991 39.812 40.800 0.005 0.000 0.936 279 D HN 0.772 nan 8.370 nan 0.000 0.446 280 G N -0.727 108.068 108.800 -0.007 0.000 3.088 280 G HA2 0.412 4.371 3.960 -0.001 0.000 0.212 280 G HA3 0.412 4.371 3.960 -0.001 0.000 0.212 280 G C 0.759 175.678 174.900 0.030 0.000 1.173 280 G CA 0.502 45.610 45.100 0.012 0.000 0.779 280 G HN 0.656 nan 8.290 nan 0.000 0.540 281 G N -0.476 108.333 108.800 0.016 0.000 2.352 281 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.324 281 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.324 281 G C -0.315 174.587 174.900 0.003 0.000 1.249 281 G CA -0.883 44.224 45.100 0.012 0.000 1.053 281 G HN 0.443 nan 8.290 nan 0.000 0.492 282 L N 0.970 122.195 121.223 0.004 0.000 2.578 282 L HA 0.172 4.512 4.340 -0.001 0.000 0.279 282 L C 1.294 178.137 176.870 -0.045 0.000 1.227 282 L CA -0.074 54.751 54.840 -0.025 0.000 0.900 282 L CB -0.051 42.000 42.059 -0.013 0.000 1.144 282 L HN 0.415 nan 8.230 nan 0.000 0.496 283 L N 5.854 127.014 121.223 -0.105 0.000 2.473 283 L HA 0.077 4.417 4.340 -0.001 0.000 0.268 283 L C -1.006 175.751 176.870 -0.189 0.000 1.215 283 L CA -1.383 53.361 54.840 -0.161 0.000 0.823 283 L CB 0.047 42.002 42.059 -0.174 0.000 1.099 283 L HN 0.483 nan 8.230 nan 0.000 0.483 284 P HA -0.095 nan 4.420 nan 0.000 0.216 284 P C 0.052 177.172 177.300 -0.300 0.000 1.153 284 P CA 1.421 64.242 63.100 -0.464 0.000 0.848 284 P CB 0.293 31.283 31.700 -1.182 0.000 0.787 285 R N -0.020 120.329 120.500 -0.251 0.000 2.621 285 R HA 0.350 4.689 4.340 -0.001 0.000 0.292 285 R C 0.217 176.455 176.300 -0.104 0.000 0.969 285 R CA -0.658 55.371 56.100 -0.118 0.000 0.887 285 R CB 1.386 31.658 30.300 -0.047 0.000 1.180 285 R HN 0.099 nan 8.270 nan 0.000 0.450 286 S N 0.286 115.930 115.700 -0.093 0.000 2.573 286 S HA 0.310 4.779 4.470 -0.001 0.000 0.277 286 S C 0.290 174.858 174.600 -0.053 0.000 1.346 286 S CA -0.596 57.559 58.200 -0.074 0.000 1.034 286 S CB 0.759 63.919 63.200 -0.068 0.000 0.879 286 S HN 0.273 nan 8.310 nan 0.000 0.528 287 V N 2.647 122.542 119.914 -0.030 0.000 2.443 287 V HA 0.435 4.554 4.120 -0.001 0.000 0.293 287 V C 0.101 176.220 176.094 0.041 0.000 1.021 287 V CA -0.937 61.365 62.300 0.003 0.000 0.848 287 V CB 1.377 33.205 31.823 0.009 0.000 0.998 287 V HN 1.012 nan 8.190 nan 0.000 0.424 288 K N 5.117 125.541 120.400 0.041 0.000 2.322 288 K HA 0.619 4.939 4.320 -0.001 0.000 0.283 288 K C -1.287 175.376 176.600 0.105 0.000 1.042 288 K CA -0.206 56.120 56.287 0.064 0.000 0.958 288 K CB 0.581 33.100 32.500 0.031 0.000 0.984 288 K HN 0.652 nan 8.250 nan 0.000 0.473 289 L N 4.091 125.415 121.223 0.169 0.000 2.422 289 L HA 0.254 4.594 4.340 -0.001 0.000 0.264 289 L C 0.656 177.676 176.870 0.251 0.000 0.984 289 L CA -0.679 54.309 54.840 0.247 0.000 0.819 289 L CB 1.962 44.248 42.059 0.378 0.000 1.330 289 L HN 0.808 nan 8.230 nan 0.000 0.410 290 N N -0.121 118.697 118.700 0.197 0.000 2.415 290 N HA 0.039 4.779 4.740 -0.001 0.000 0.174 290 N C -0.031 175.601 175.510 0.204 0.000 1.048 290 N CA 0.430 53.544 53.050 0.106 0.000 0.895 290 N CB 0.765 39.280 38.487 0.046 0.000 1.036 290 N HN 0.713 nan 8.380 nan 0.000 0.449 291 S N -0.568 115.308 115.700 0.292 0.000 2.638 291 S HA 0.684 5.153 4.470 -0.001 0.000 0.274 291 S C -1.082 173.696 174.600 0.297 0.000 1.157 291 S CA -0.865 57.489 58.200 0.256 0.000 0.826 291 S CB 1.833 65.088 63.200 0.092 0.000 1.139 291 S HN 0.178 nan 8.310 nan 0.000 0.474 292 F N -1.670 118.269 119.950 -0.018 0.000 2.650 292 F HA 0.775 5.301 4.527 -0.001 0.000 0.310 292 F C -0.615 175.064 175.800 -0.201 0.000 1.112 292 F CA -0.927 56.981 58.000 -0.153 0.000 0.986 292 F CB 1.239 40.005 39.000 -0.391 0.000 1.285 292 F HN 0.640 nan 8.300 nan 0.000 0.440 293 S N 2.281 118.023 115.700 0.071 0.000 2.548 293 S HA 0.647 5.116 4.470 -0.001 0.000 0.277 293 S C -0.972 173.679 174.600 0.084 0.000 1.315 293 S CA -0.345 57.880 58.200 0.042 0.000 1.050 293 S CB 0.779 64.050 63.200 0.119 0.000 0.918 293 S HN 0.742 nan 8.310 nan 0.000 0.497 294 L N 5.240 126.493 121.223 0.051 0.000 2.485 294 L HA 0.659 4.998 4.340 -0.001 0.000 0.260 294 L C -0.007 176.930 176.870 0.112 0.000 0.998 294 L CA 0.010 54.913 54.840 0.105 0.000 0.883 294 L CB 0.861 42.972 42.059 0.086 0.000 1.196 294 L HN 0.768 nan 8.230 nan 0.000 0.443 295 A N 5.212 128.094 122.820 0.103 0.000 2.272 295 A HA 0.761 5.081 4.320 -0.001 0.000 0.275 295 A C -2.443 175.170 177.584 0.049 0.000 1.096 295 A CA -1.441 50.639 52.037 0.073 0.000 0.822 295 A CB -0.292 18.766 19.000 0.097 0.000 1.088 295 A HN 0.560 nan 8.150 nan 0.000 0.495 296 P HA 0.153 nan 4.420 nan 0.000 0.259 296 P C 0.548 177.795 177.300 -0.087 0.000 1.163 296 P CA 2.294 65.400 63.100 0.011 0.000 0.760 296 P CB 0.604 32.369 31.700 0.108 0.000 0.762 297 A N 2.524 125.178 122.820 -0.277 0.000 3.553 297 A HA -0.250 4.070 4.320 -0.001 0.000 0.261 297 A C 0.630 178.032 177.584 -0.303 0.000 1.096 297 A CA 0.792 52.578 52.037 -0.418 0.000 1.308 297 A CB -2.369 16.141 19.000 -0.815 0.000 1.084 297 A HN 0.554 nan 8.150 nan 0.000 0.914 298 E N -0.654 119.461 120.200 -0.142 0.000 2.392 298 E HA 0.483 4.832 4.350 -0.001 0.000 0.259 298 E C 0.130 176.686 176.600 -0.074 0.000 1.108 298 E CA -0.100 56.285 56.400 -0.025 0.000 0.916 298 E CB 0.301 30.063 29.700 0.103 0.000 0.989 298 E HN 0.431 nan 8.360 nan 0.000 0.432 299 R N 1.186 121.689 120.500 0.006 0.000 2.574 299 R HA 0.343 4.683 4.340 -0.001 0.000 0.288 299 R C -1.505 174.847 176.300 0.086 0.000 1.004 299 R CA -0.463 55.635 56.100 -0.004 0.000 0.895 299 R CB 1.195 31.462 30.300 -0.056 0.000 1.191 299 R HN 0.471 nan 8.270 nan 0.000 0.444 300 Y N 0.555 120.765 120.300 -0.150 0.000 2.364 300 Y HA 0.291 4.840 4.550 -0.001 0.000 0.340 300 Y C -0.290 175.512 175.900 -0.162 0.000 0.975 300 Y CA -0.723 57.226 58.100 -0.250 0.000 1.089 300 Y CB 2.023 40.144 38.460 -0.565 0.000 1.192 300 Y HN 0.434 nan 8.280 nan 0.000 0.454 301 D N 5.590 125.939 120.400 -0.084 0.000 2.392 301 D HA 0.345 4.984 4.640 -0.001 0.000 0.228 301 D C -0.944 175.345 176.300 -0.019 0.000 1.074 301 D CA -0.171 53.816 54.000 -0.022 0.000 0.838 301 D CB 0.607 41.379 40.800 -0.046 0.000 1.067 301 D HN 0.569 nan 8.370 nan 0.000 0.511 302 I N 0.062 120.677 120.570 0.076 0.000 2.934 302 I HA 0.593 4.762 4.170 -0.001 0.000 0.306 302 I C -0.914 175.308 176.117 0.175 0.000 1.110 302 I CA -1.140 60.230 61.300 0.117 0.000 1.019 302 I CB 2.287 40.376 38.000 0.148 0.000 1.227 302 I HN 0.100 nan 8.210 nan 0.000 0.434 303 I N 4.514 125.175 120.570 0.150 0.000 2.412 303 I HA 0.467 4.636 4.170 -0.001 0.000 0.296 303 I C -0.598 175.620 176.117 0.168 0.000 0.987 303 I CA -0.654 60.721 61.300 0.126 0.000 1.180 303 I CB 2.026 40.054 38.000 0.046 0.000 1.340 303 I HN 0.432 nan 8.210 nan 0.000 0.455 304 I N 4.819 125.478 120.570 0.148 0.000 2.406 304 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 304 I C -0.688 175.246 176.117 -0.304 0.000 0.999 304 I CA -0.560 60.674 61.300 -0.109 0.000 1.124 304 I CB 1.780 39.613 38.000 -0.278 0.000 1.289 304 I HN 0.452 nan 8.210 nan 0.000 0.441 305 D N 5.981 126.218 120.400 -0.272 0.000 2.411 305 D HA 0.219 4.858 4.640 -0.001 0.000 0.225 305 D C 0.233 176.426 176.300 -0.179 0.000 1.156 305 D CA -0.112 53.789 54.000 -0.164 0.000 0.874 305 D CB 0.615 41.356 40.800 -0.099 0.000 1.034 305 D HN 0.268 nan 8.370 nan 0.000 0.502 306 F N 1.189 121.202 119.950 0.105 0.000 2.765 306 F HA 0.013 4.539 4.527 -0.001 0.000 0.302 306 F C 2.374 178.171 175.800 -0.005 0.000 1.111 306 F CA 0.043 58.127 58.000 0.139 0.000 1.359 306 F CB -0.103 38.960 39.000 0.105 0.000 1.097 306 F HN 0.264 nan 8.300 nan 0.000 0.577 307 T N 0.217 114.803 114.554 0.054 0.000 2.680 307 T HA -0.308 4.042 4.350 -0.001 0.000 0.268 307 T C 2.121 176.741 174.700 -0.135 0.000 1.033 307 T CA 1.750 63.830 62.100 -0.034 0.000 1.152 307 T CB -0.436 68.389 68.868 -0.072 0.000 0.859 307 T HN 0.328 nan 8.240 nan 0.000 0.452 308 A N -0.337 122.253 122.820 -0.384 0.000 2.307 308 A HA 0.288 4.607 4.320 -0.001 0.000 0.218 308 A C 0.575 177.907 177.584 -0.418 0.000 1.228 308 A CA -0.034 51.724 52.037 -0.465 0.000 0.857 308 A CB -0.225 18.413 19.000 -0.604 0.000 0.897 308 A HN 0.591 nan 8.150 nan 0.000 0.495 309 Y N -0.072 120.270 120.300 0.070 0.000 2.696 309 Y HA 0.295 4.845 4.550 -0.001 0.000 0.260 309 Y C 0.480 176.418 175.900 0.064 0.000 1.165 309 Y CA -1.563 56.583 58.100 0.075 0.000 1.189 309 Y CB -0.513 38.023 38.460 0.126 0.000 1.180 309 Y HN 0.404 nan 8.280 nan 0.000 0.538 310 E N 0.638 120.920 120.200 0.137 0.000 2.529 310 E HA 0.231 4.581 4.350 -0.001 0.000 0.259 310 E C 1.369 178.011 176.600 0.071 0.000 0.966 310 E CA 1.545 57.997 56.400 0.086 0.000 0.937 310 E CB 0.136 29.865 29.700 0.048 0.000 0.923 310 E HN 0.675 nan 8.360 nan 0.000 0.468 311 G N 3.635 112.463 108.800 0.045 0.000 2.284 311 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.247 311 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.247 311 G C 0.013 174.924 174.900 0.018 0.000 1.012 311 G CA 0.333 45.447 45.100 0.024 0.000 0.618 311 G HN 0.610 nan 8.290 nan 0.000 0.521 312 E N 1.002 121.231 120.200 0.047 0.000 2.373 312 E HA 0.501 4.851 4.350 -0.001 0.000 0.267 312 E C -0.213 176.381 176.600 -0.010 0.000 1.032 312 E CA 0.141 56.558 56.400 0.027 0.000 0.889 312 E CB 0.904 30.641 29.700 0.062 0.000 0.984 312 E HN 0.158 nan 8.360 nan 0.000 0.425 313 S N 2.450 118.123 115.700 -0.044 0.000 2.438 313 S HA 0.374 4.844 4.470 -0.001 0.000 0.293 313 S C -0.258 174.290 174.600 -0.087 0.000 1.141 313 S CA -0.510 57.639 58.200 -0.085 0.000 1.080 313 S CB 0.201 63.326 63.200 -0.125 0.000 0.978 313 S HN 0.293 nan 8.310 nan 0.000 0.479 314 I N 4.017 124.556 120.570 -0.051 0.000 2.436 314 I HA 0.432 4.601 4.170 -0.001 0.000 0.289 314 I C -0.521 175.561 176.117 -0.058 0.000 1.010 314 I CA -0.541 60.745 61.300 -0.022 0.000 1.098 314 I CB 1.518 39.566 38.000 0.080 0.000 1.266 314 I HN 0.439 nan 8.210 nan 0.000 0.434 315 I N 6.289 126.791 120.570 -0.114 0.000 2.342 315 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 315 I C -0.221 175.878 176.117 -0.029 0.000 1.010 315 I CA -0.734 60.472 61.300 -0.157 0.000 1.308 315 I CB 1.352 39.284 38.000 -0.114 0.000 1.400 315 I HN 0.354 nan 8.210 nan 0.000 0.488 316 L N 7.709 128.910 121.223 -0.037 0.000 2.485 316 L HA 0.387 4.726 4.340 -0.001 0.000 0.279 316 L C 0.280 177.166 176.870 0.027 0.000 1.124 316 L CA 0.412 55.280 54.840 0.047 0.000 0.888 316 L CB -0.008 42.044 42.059 -0.011 0.000 1.217 316 L HN 0.688 nan 8.230 nan 0.000 0.464 317 A N 4.432 127.275 122.820 0.038 0.000 2.311 317 A HA 0.726 5.045 4.320 -0.001 0.000 0.334 317 A C -0.654 176.941 177.584 0.019 0.000 1.139 317 A CA -0.705 51.350 52.037 0.031 0.000 0.830 317 A CB 0.933 19.942 19.000 0.014 0.000 1.234 317 A HN 0.705 nan 8.150 nan 0.000 0.483 318 N N -0.719 118.003 118.700 0.038 0.000 2.296 318 N HA 0.393 5.133 4.740 -0.001 0.000 0.294 318 N C 0.191 175.715 175.510 0.023 0.000 1.033 318 N CA 0.137 53.214 53.050 0.045 0.000 0.839 318 N CB 1.979 40.552 38.487 0.144 0.000 1.395 318 N HN 0.469 nan 8.380 nan 0.000 0.479 319 S N 1.473 117.172 115.700 -0.002 0.000 2.540 319 S HA 0.392 4.862 4.470 -0.001 0.000 0.222 319 S C 0.562 175.149 174.600 -0.023 0.000 1.008 319 S CA -0.230 57.963 58.200 -0.013 0.000 0.939 319 S CB 0.076 63.266 63.200 -0.018 0.000 0.865 319 S HN 0.670 nan 8.310 nan 0.000 0.499 320 A N 1.681 124.482 122.820 -0.032 0.000 2.409 320 A HA 0.676 4.996 4.320 -0.001 0.000 0.262 320 A C 0.803 178.347 177.584 -0.067 0.000 1.113 320 A CA -0.061 51.944 52.037 -0.053 0.000 0.790 320 A CB -0.193 18.762 19.000 -0.074 0.000 1.046 320 A HN 0.540 nan 8.150 nan 0.000 0.496 321 G N -0.423 108.341 108.800 -0.061 0.000 2.569 321 G HA2 0.407 4.367 3.960 -0.001 0.000 0.249 321 G HA3 0.407 4.367 3.960 -0.001 0.000 0.249 321 G C -0.385 174.459 174.900 -0.093 0.000 1.216 321 G CA -0.075 44.986 45.100 -0.065 0.000 0.845 321 G HN 1.093 nan 8.290 nan 0.000 0.568 322 c N 1.052 119.593 118.600 -0.099 0.000 2.654 322 c HA 0.640 5.209 4.570 -0.001 0.000 0.315 322 c C 0.982 175.007 174.090 -0.109 0.000 1.054 322 c CA 0.329 56.585 56.329 -0.122 0.000 1.419 322 c CB -0.634 41.776 42.510 -0.166 0.000 1.889 322 c HN 1.927 nan 8.230 nan 0.000 0.447 323 G N 4.197 112.945 108.800 -0.086 0.000 2.295 323 G HA2 0.321 4.280 3.960 -0.001 0.000 0.287 323 G HA3 0.321 4.280 3.960 -0.001 0.000 0.287 323 G C 0.560 175.423 174.900 -0.062 0.000 1.055 323 G CA 0.629 45.686 45.100 -0.071 0.000 0.922 323 G HN 2.417 nan 8.290 nan 0.000 0.503 324 G N -1.252 107.515 108.800 -0.054 0.000 2.359 324 G HA2 0.458 4.417 3.960 -0.001 0.000 0.314 324 G HA3 0.458 4.417 3.960 -0.001 0.000 0.314 324 G C -0.788 174.085 174.900 -0.044 0.000 1.364 324 G CA -0.104 44.968 45.100 -0.046 0.000 0.978 324 G HN 0.417 nan 8.290 nan 0.000 0.615 325 D N -0.100 120.277 120.400 -0.037 0.000 2.357 325 D HA 0.392 5.031 4.640 -0.001 0.000 0.242 325 D C 1.388 177.669 176.300 -0.032 0.000 1.153 325 D CA 0.232 54.212 54.000 -0.033 0.000 0.918 325 D CB 1.463 42.246 40.800 -0.029 0.000 1.181 325 D HN 0.952 nan 8.370 nan 0.000 0.435 326 V N 0.145 120.043 119.914 -0.027 0.000 2.763 326 V HA 0.065 4.184 4.120 -0.001 0.000 0.306 326 V C 0.568 176.650 176.094 -0.020 0.000 1.059 326 V CA -0.743 61.547 62.300 -0.017 0.000 1.138 326 V CB 0.435 32.253 31.823 -0.007 0.000 0.940 326 V HN 0.414 nan 8.190 nan 0.000 0.489 327 N N 5.131 123.822 118.700 -0.015 0.000 2.408 327 N HA 0.333 5.073 4.740 -0.001 0.000 0.257 327 N C -1.765 173.718 175.510 -0.045 0.000 1.064 327 N CA -2.319 50.714 53.050 -0.028 0.000 0.952 327 N CB 1.597 40.070 38.487 -0.023 0.000 1.093 327 N HN 0.383 nan 8.380 nan 0.000 0.490 328 P HA -0.100 nan 4.420 nan 0.000 0.220 328 P C 0.312 177.538 177.300 -0.123 0.000 1.144 328 P CA 1.314 64.372 63.100 -0.071 0.000 0.800 328 P CB 0.391 32.056 31.700 -0.060 0.000 0.772 329 E N -1.536 118.575 120.200 -0.147 0.000 2.340 329 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 329 E C 1.408 177.766 176.600 -0.404 0.000 0.996 329 E CA 1.280 57.536 56.400 -0.240 0.000 0.869 329 E CB 0.029 29.620 29.700 -0.182 0.000 0.835 329 E HN 0.422 nan 8.360 nan 0.000 0.493 330 T N -0.343 114.059 114.554 -0.253 0.000 3.330 330 T HA -0.058 4.291 4.350 -0.001 0.000 0.185 330 T C 1.361 176.124 174.700 0.106 0.000 0.874 330 T CA 0.261 62.264 62.100 -0.163 0.000 1.268 330 T CB -0.589 68.378 68.868 0.165 0.000 1.866 330 T HN -0.039 nan 8.240 nan 0.000 0.395 331 D N 1.712 122.244 120.400 0.221 0.000 2.363 331 D HA 0.236 4.876 4.640 -0.001 0.000 0.226 331 D C 1.695 178.099 176.300 0.174 0.000 1.020 331 D CA 0.553 54.720 54.000 0.278 0.000 0.892 331 D CB -0.328 40.580 40.800 0.181 0.000 0.900 331 D HN 0.574 nan 8.370 nan 0.000 0.531 332 A N 0.133 122.996 122.820 0.073 0.000 2.206 332 A HA -0.013 4.306 4.320 -0.001 0.000 0.211 332 A C 0.748 178.365 177.584 0.056 0.000 1.158 332 A CA -0.020 52.041 52.037 0.040 0.000 0.761 332 A CB -0.205 18.788 19.000 -0.012 0.000 0.801 332 A HN 0.151 nan 8.150 nan 0.000 0.473 333 N N -0.570 118.173 118.700 0.072 0.000 2.372 333 N HA 0.517 5.256 4.740 -0.001 0.000 0.291 333 N C 0.127 175.849 175.510 0.353 0.000 1.024 333 N CA -0.293 52.816 53.050 0.098 0.000 0.873 333 N CB 2.040 40.384 38.487 -0.238 0.000 1.206 333 N HN 0.131 nan 8.380 nan 0.000 0.486 334 I N 0.681 121.413 120.570 0.271 0.000 3.196 334 I HA 0.181 4.350 4.170 -0.001 0.000 0.248 334 I C 0.875 177.159 176.117 0.278 0.000 1.105 334 I CA 0.674 62.108 61.300 0.225 0.000 1.482 334 I CB 0.233 38.218 38.000 -0.024 0.000 1.400 334 I HN 0.487 nan 8.210 nan 0.000 0.464 335 M N -1.108 118.559 119.600 0.112 0.000 3.213 335 M HA 0.477 4.957 4.480 -0.001 0.000 0.278 335 M C -1.325 174.794 176.300 -0.301 0.000 1.332 335 M CA -0.746 54.569 55.300 0.024 0.000 0.810 335 M CB 2.332 34.794 32.600 -0.229 0.000 1.676 335 M HN -0.121 nan 8.290 nan 0.000 0.463 336 Q N 1.036 120.513 119.800 -0.537 0.000 2.285 336 Q HA 0.556 4.896 4.340 -0.001 0.000 0.269 336 Q C -2.315 173.359 176.000 -0.543 0.000 1.030 336 Q CA -0.505 54.862 55.803 -0.725 0.000 0.788 336 Q CB 2.144 30.134 28.738 -1.247 0.000 1.266 336 Q HN 0.677 nan 8.270 nan 0.000 0.438 337 F N 2.134 121.968 119.950 -0.194 0.000 2.394 337 F HA 0.502 5.028 4.527 -0.001 0.000 0.340 337 F C 0.314 175.985 175.800 -0.214 0.000 1.105 337 F CA -0.480 57.403 58.000 -0.195 0.000 1.124 337 F CB 1.200 40.089 39.000 -0.185 0.000 1.145 337 F HN 0.338 nan 8.300 nan 0.000 0.505 338 R N 2.029 122.516 120.500 -0.022 0.000 2.388 338 R HA 0.439 4.778 4.340 -0.001 0.000 0.314 338 R C -1.112 175.121 176.300 -0.111 0.000 0.959 338 R CA -0.636 55.420 56.100 -0.073 0.000 0.851 338 R CB 1.583 31.834 30.300 -0.081 0.000 1.168 338 R HN 0.440 nan 8.270 nan 0.000 0.472 339 V N 2.663 122.510 119.914 -0.112 0.000 1.984 339 V HA 0.022 4.142 4.120 -0.001 0.000 0.272 339 V C 1.181 177.255 176.094 -0.033 0.000 1.706 339 V CA 0.377 62.608 62.300 -0.115 0.000 1.644 339 V CB -0.471 31.337 31.823 -0.025 0.000 1.509 339 V HN 0.908 nan 8.190 nan 0.000 0.511 340 T N -2.181 112.356 114.554 -0.030 0.000 3.043 340 T HA 0.227 4.576 4.350 -0.001 0.000 0.272 340 T C 0.420 175.131 174.700 0.019 0.000 0.990 340 T CA -0.370 61.728 62.100 -0.004 0.000 0.897 340 T CB 0.177 69.034 68.868 -0.018 0.000 1.111 340 T HN 0.425 nan 8.240 nan 0.000 0.529 341 K N 3.244 123.665 120.400 0.035 0.000 2.234 341 K HA 0.414 4.734 4.320 -0.001 0.000 0.282 341 K C -2.550 174.093 176.600 0.072 0.000 1.039 341 K CA -2.309 54.018 56.287 0.066 0.000 0.928 341 K CB 0.703 33.265 32.500 0.104 0.000 1.039 341 K HN 0.046 nan 8.250 nan 0.000 0.470 342 P HA -0.051 nan 4.420 nan 0.000 0.269 342 P C -0.513 176.830 177.300 0.072 0.000 1.209 342 P CA 0.047 63.181 63.100 0.055 0.000 0.776 342 P CB 0.451 32.178 31.700 0.044 0.000 0.876 343 L N 1.796 123.051 121.223 0.053 0.000 2.513 343 L HA 0.018 4.357 4.340 -0.001 0.000 0.272 343 L C 1.780 178.681 176.870 0.053 0.000 1.187 343 L CA 0.007 54.873 54.840 0.043 0.000 0.895 343 L CB 0.194 42.258 42.059 0.007 0.000 1.147 343 L HN 0.461 nan 8.230 nan 0.000 0.483 344 A N 3.201 126.071 122.820 0.084 0.000 1.975 344 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 344 A C 0.566 178.180 177.584 0.049 0.000 1.170 344 A CA 0.893 52.983 52.037 0.089 0.000 0.656 344 A CB 0.083 19.175 19.000 0.155 0.000 0.821 344 A HN 0.804 nan 8.150 nan 0.000 0.449 345 Q N -2.131 117.677 119.800 0.014 0.000 2.737 345 Q HA 0.454 4.794 4.340 -0.001 0.000 0.307 345 Q C -0.710 175.257 176.000 -0.055 0.000 0.905 345 Q CA -0.896 54.900 55.803 -0.013 0.000 0.753 345 Q CB 0.634 29.370 28.738 -0.003 0.000 1.463 345 Q HN 0.201 nan 8.270 nan 0.000 0.455 346 K N 0.926 121.296 120.400 -0.051 0.000 2.485 346 K HA -0.015 4.304 4.320 -0.001 0.000 0.277 346 K C -0.651 175.883 176.600 -0.110 0.000 0.990 346 K CA -0.022 56.225 56.287 -0.066 0.000 0.994 346 K CB 0.351 32.822 32.500 -0.048 0.000 0.906 346 K HN 0.647 nan 8.250 nan 0.000 0.488 347 D N 4.059 124.383 120.400 -0.126 0.000 2.348 347 D HA -0.020 4.619 4.640 -0.001 0.000 0.259 347 D C 0.081 176.310 176.300 -0.119 0.000 1.296 347 D CA 0.228 54.127 54.000 -0.168 0.000 0.931 347 D CB 0.637 41.345 40.800 -0.154 0.000 1.067 347 D HN 0.480 nan 8.370 nan 0.000 0.503 348 E N 1.532 121.663 120.200 -0.115 0.000 2.474 348 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 348 E C 0.811 177.367 176.600 -0.073 0.000 1.039 348 E CA -0.072 56.282 56.400 -0.076 0.000 0.881 348 E CB 0.085 29.750 29.700 -0.058 0.000 0.970 348 E HN 0.472 nan 8.360 nan 0.000 0.486 349 S N 1.057 116.699 115.700 -0.097 0.000 2.589 349 S HA 0.300 4.770 4.470 -0.001 0.000 0.265 349 S C 0.473 175.035 174.600 -0.063 0.000 1.342 349 S CA -0.508 57.644 58.200 -0.081 0.000 1.005 349 S CB 1.499 64.635 63.200 -0.106 0.000 0.909 349 S HN -0.057 nan 8.310 nan 0.000 0.555 350 R N 0.582 121.052 120.500 -0.049 0.000 2.888 350 R HA 0.438 4.778 4.340 -0.001 0.000 0.266 350 R C -0.765 175.511 176.300 -0.039 0.000 1.020 350 R CA -0.816 55.259 56.100 -0.041 0.000 0.963 350 R CB 1.670 31.953 30.300 -0.029 0.000 1.197 350 R HN 0.937 nan 8.270 nan 0.000 0.481 351 K N 0.432 120.807 120.400 -0.041 0.000 2.877 351 K HA 0.368 4.687 4.320 -0.001 0.000 0.176 351 K C -2.318 174.250 176.600 -0.053 0.000 1.075 351 K CA -1.428 54.834 56.287 -0.041 0.000 0.939 351 K CB 0.489 32.965 32.500 -0.040 0.000 1.237 351 K HN 0.153 nan 8.250 nan 0.000 0.607 352 P HA 0.016 nan 4.420 nan 0.000 0.269 352 P C 0.165 177.395 177.300 -0.117 0.000 1.215 352 P CA -0.449 62.611 63.100 -0.066 0.000 0.780 352 P CB 1.196 32.884 31.700 -0.021 0.000 0.898 353 K N 1.146 121.407 120.400 -0.232 0.000 2.098 353 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 353 K C -0.008 176.409 176.600 -0.305 0.000 1.051 353 K CA 0.667 56.743 56.287 -0.352 0.000 0.957 353 K CB -0.070 32.061 32.500 -0.615 0.000 0.738 353 K HN 0.453 nan 8.250 nan 0.000 0.447 354 Y N 1.297 121.587 120.300 -0.017 0.000 2.425 354 Y HA 0.134 4.683 4.550 -0.001 0.000 0.347 354 Y C 0.841 176.720 175.900 -0.034 0.000 0.976 354 Y CA -0.829 57.258 58.100 -0.021 0.000 1.190 354 Y CB 0.920 39.380 38.460 -0.000 0.000 1.136 354 Y HN -0.030 nan 8.280 nan 0.000 0.517 355 L N 2.213 123.485 121.223 0.082 0.000 2.541 355 L HA 0.551 4.891 4.340 -0.001 0.000 0.187 355 L C 0.725 177.600 176.870 0.008 0.000 1.098 355 L CA 0.042 54.892 54.840 0.017 0.000 0.846 355 L CB 0.194 42.233 42.059 -0.034 0.000 1.151 355 L HN 0.595 nan 8.230 nan 0.000 0.492 356 A N -0.812 121.990 122.820 -0.030 0.000 2.593 356 A HA 0.640 4.960 4.320 -0.001 0.000 0.290 356 A C -0.649 176.910 177.584 -0.041 0.000 1.126 356 A CA -0.428 51.598 52.037 -0.019 0.000 0.695 356 A CB 1.068 20.063 19.000 -0.008 0.000 1.290 356 A HN -0.027 nan 8.150 nan 0.000 0.414 357 S N -0.044 115.670 115.700 0.024 0.000 2.563 357 S HA 0.288 4.757 4.470 -0.001 0.000 0.284 357 S C -0.494 174.127 174.600 0.036 0.000 1.331 357 S CA 0.437 58.682 58.200 0.075 0.000 1.047 357 S CB -0.224 63.041 63.200 0.109 0.000 0.859 357 S HN 0.378 nan 8.310 nan 0.000 0.514 358 Y N 2.399 122.703 120.300 0.006 0.000 2.411 358 Y HA 0.169 4.719 4.550 -0.001 0.000 0.333 358 Y C -1.240 174.628 175.900 -0.053 0.000 1.186 358 Y CA -1.621 56.452 58.100 -0.045 0.000 1.381 358 Y CB -0.056 38.376 38.460 -0.048 0.000 1.273 358 Y HN 0.540 nan 8.280 nan 0.000 0.546 359 P HA -0.176 nan 4.420 nan 0.000 0.219 359 P C 1.219 178.488 177.300 -0.052 0.000 1.146 359 P CA 1.897 64.860 63.100 -0.229 0.000 0.808 359 P CB 0.216 31.328 31.700 -0.980 0.000 0.779 360 S N -0.576 115.128 115.700 0.007 0.000 2.400 360 S HA -0.125 4.344 4.470 -0.001 0.000 0.232 360 S C 1.989 176.621 174.600 0.053 0.000 1.025 360 S CA 1.172 59.381 58.200 0.015 0.000 0.993 360 S CB -1.459 61.730 63.200 -0.018 0.000 0.808 360 S HN -0.003 nan 8.310 nan 0.000 0.478 361 V N 1.301 121.270 119.914 0.092 0.000 2.527 361 V HA -0.202 3.918 4.120 -0.001 0.000 0.255 361 V C 1.116 177.272 176.094 0.103 0.000 1.081 361 V CA 1.535 63.890 62.300 0.092 0.000 1.092 361 V CB -0.696 31.196 31.823 0.115 0.000 0.673 361 V HN 0.528 nan 8.190 nan 0.000 0.470 362 Q N -1.027 118.847 119.800 0.124 0.000 2.314 362 Q HA 0.334 4.674 4.340 -0.001 0.000 0.259 362 Q C -0.371 175.711 176.000 0.136 0.000 0.951 362 Q CA -0.358 55.527 55.803 0.138 0.000 0.909 362 Q CB 1.186 30.015 28.738 0.151 0.000 1.236 362 Q HN 0.603 nan 8.270 nan 0.000 0.444 363 H N 2.655 121.755 119.070 0.050 0.000 2.668 363 H HA 0.192 4.747 4.556 -0.001 0.000 0.303 363 H C -0.924 174.433 175.328 0.048 0.000 1.074 363 H CA -0.011 56.061 56.048 0.040 0.000 1.406 363 H CB 0.651 30.430 29.762 0.028 0.000 1.442 363 H HN 0.387 nan 8.280 nan 0.000 0.482 364 E N 4.342 124.351 120.200 -0.319 0.000 2.256 364 E HA 0.173 4.522 4.350 -0.001 0.000 0.268 364 E C -0.523 175.941 176.600 -0.225 0.000 0.877 364 E CA -1.057 55.241 56.400 -0.171 0.000 0.757 364 E CB 2.031 31.716 29.700 -0.025 0.000 1.183 364 E HN 0.581 nan 8.360 nan 0.000 0.418 365 R N 3.229 123.671 120.500 -0.097 0.000 2.421 365 R HA 0.103 4.442 4.340 -0.001 0.000 0.305 365 R C -0.160 176.135 176.300 -0.009 0.000 1.039 365 R CA -0.253 55.824 56.100 -0.038 0.000 1.003 365 R CB 0.116 30.433 30.300 0.027 0.000 0.959 365 R HN 0.409 nan 8.270 nan 0.000 0.427 366 I N 5.519 126.084 120.570 -0.008 0.000 2.329 366 I HA -0.046 4.124 4.170 -0.001 0.000 0.295 366 I C 1.457 177.594 176.117 0.034 0.000 1.109 366 I CA 0.236 61.550 61.300 0.023 0.000 1.297 366 I CB 0.794 38.806 38.000 0.020 0.000 1.433 366 I HN 0.624 nan 8.210 nan 0.000 0.509 367 Q N 5.528 125.358 119.800 0.050 0.000 2.172 367 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 367 Q C 0.248 176.266 176.000 0.030 0.000 0.964 367 Q CA 1.509 57.337 55.803 0.041 0.000 0.855 367 Q CB 0.306 29.075 28.738 0.052 0.000 0.918 367 Q HN 0.716 nan 8.270 nan 0.000 0.444 368 N N -1.459 117.267 118.700 0.043 0.000 2.823 368 N HA 0.376 5.115 4.740 -0.001 0.000 0.251 368 N C -1.990 173.539 175.510 0.031 0.000 1.392 368 N CA -0.588 52.472 53.050 0.017 0.000 0.864 368 N CB 1.113 39.592 38.487 -0.013 0.000 1.481 368 N HN 0.078 nan 8.380 nan 0.000 0.508 369 I N 1.875 122.436 120.570 -0.015 0.000 2.497 369 I HA 0.394 4.563 4.170 -0.001 0.000 0.284 369 I C -0.366 175.686 176.117 -0.108 0.000 1.060 369 I CA -0.569 60.719 61.300 -0.019 0.000 1.071 369 I CB 1.471 39.467 38.000 -0.006 0.000 1.216 369 I HN 0.259 nan 8.210 nan 0.000 0.442 370 R N 3.854 124.229 120.500 -0.209 0.000 2.407 370 R HA 0.586 4.926 4.340 -0.001 0.000 0.303 370 R C -0.658 175.482 176.300 -0.268 0.000 0.981 370 R CA -0.686 55.194 56.100 -0.367 0.000 0.905 370 R CB 1.804 31.616 30.300 -0.814 0.000 1.099 370 R HN 0.370 nan 8.270 nan 0.000 0.459 371 T N 4.340 118.773 114.554 -0.201 0.000 2.749 371 T HA 0.442 4.792 4.350 -0.001 0.000 0.287 371 T C -0.321 174.300 174.700 -0.132 0.000 0.970 371 T CA -0.487 61.538 62.100 -0.125 0.000 0.980 371 T CB 0.503 69.327 68.868 -0.073 0.000 0.924 371 T HN 0.235 nan 8.240 nan 0.000 0.456 372 L N 3.907 125.078 121.223 -0.086 0.000 2.386 372 L HA 0.601 4.940 4.340 -0.001 0.000 0.271 372 L C -0.074 176.839 176.870 0.072 0.000 0.993 372 L CA -1.053 53.784 54.840 -0.005 0.000 0.819 372 L CB 2.020 44.067 42.059 -0.019 0.000 1.294 372 L HN 0.535 nan 8.230 nan 0.000 0.414 373 K N 3.227 123.692 120.400 0.109 0.000 2.207 373 K HA 0.729 5.048 4.320 -0.001 0.000 0.255 373 K C -1.309 175.360 176.600 0.114 0.000 0.941 373 K CA -0.732 55.619 56.287 0.105 0.000 0.825 373 K CB 1.905 34.497 32.500 0.154 0.000 1.119 373 K HN 0.489 nan 8.250 nan 0.000 0.430 374 L N 2.943 124.217 121.223 0.085 0.000 2.255 374 L HA 0.552 4.892 4.340 -0.001 0.000 0.289 374 L C -0.084 176.799 176.870 0.021 0.000 1.046 374 L CA -0.395 54.450 54.840 0.010 0.000 0.816 374 L CB 0.972 43.000 42.059 -0.051 0.000 1.197 374 L HN 0.986 nan 8.230 nan 0.000 0.427 375 A N 2.739 125.556 122.820 -0.005 0.000 3.434 375 A HA 1.052 5.371 4.320 -0.001 0.000 0.247 375 A C -0.148 177.419 177.584 -0.029 0.000 1.075 375 A CA -0.100 51.949 52.037 0.020 0.000 0.737 375 A CB 1.489 20.520 19.000 0.051 0.000 1.412 375 A HN 0.719 nan 8.150 nan 0.000 0.691 376 G N -2.686 106.101 108.800 -0.021 0.000 2.324 376 G HA2 0.583 4.543 3.960 -0.001 0.000 0.293 376 G HA3 0.583 4.543 3.960 -0.001 0.000 0.293 376 G C -0.669 174.210 174.900 -0.034 0.000 1.297 376 G CA 0.824 45.894 45.100 -0.051 0.000 0.853 376 G HN 1.569 nan 8.290 nan 0.000 0.535 377 T N -1.741 112.783 114.554 -0.049 0.000 2.587 377 T HA 0.707 5.056 4.350 -0.001 0.000 0.282 377 T C -1.620 173.065 174.700 -0.025 0.000 1.018 377 T CA 0.232 62.314 62.100 -0.030 0.000 1.120 377 T CB 1.511 70.360 68.868 -0.031 0.000 1.538 377 T HN 1.026 nan 8.240 nan 0.000 0.480 378 Q N 1.387 121.182 119.800 -0.008 0.000 2.305 378 Q HA 0.479 4.818 4.340 -0.001 0.000 0.271 378 Q C -1.413 174.603 176.000 0.027 0.000 1.046 378 Q CA -0.789 55.025 55.803 0.018 0.000 0.798 378 Q CB 1.761 30.515 28.738 0.026 0.000 1.286 378 Q HN 0.815 nan 8.270 nan 0.000 0.435 379 D N 1.698 122.143 120.400 0.075 0.000 2.447 379 D HA -0.059 4.581 4.640 -0.001 0.000 0.265 379 D C 0.831 177.129 176.300 -0.003 0.000 1.250 379 D CA -0.081 53.966 54.000 0.079 0.000 1.046 379 D CB 0.379 41.321 40.800 0.237 0.000 1.095 379 D HN 0.742 nan 8.370 nan 0.000 0.555 380 E N -1.049 119.058 120.200 -0.156 0.000 2.478 380 E HA -0.191 4.158 4.350 -0.001 0.000 0.198 380 E C 0.447 176.829 176.600 -0.363 0.000 1.046 380 E CA 0.741 56.956 56.400 -0.308 0.000 0.870 380 E CB -0.487 28.952 29.700 -0.436 0.000 0.818 380 E HN 0.584 nan 8.360 nan 0.000 0.527 381 Y N -0.217 120.115 120.300 0.054 0.000 2.467 381 Y HA 0.388 4.938 4.550 -0.001 0.000 0.250 381 Y C 1.670 177.596 175.900 0.044 0.000 1.155 381 Y CA 0.021 58.147 58.100 0.043 0.000 1.249 381 Y CB 1.177 39.662 38.460 0.041 0.000 1.146 381 Y HN 0.195 nan 8.280 nan 0.000 0.524 382 G N 0.675 109.564 108.800 0.149 0.000 2.175 382 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 382 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 382 G C 0.341 175.314 174.900 0.122 0.000 0.982 382 G CA -0.423 44.742 45.100 0.108 0.000 0.641 382 G HN 0.300 nan 8.290 nan 0.000 0.527 383 R N 0.846 121.454 120.500 0.180 0.000 2.531 383 R HA 0.462 4.802 4.340 -0.001 0.000 0.273 383 R C -2.510 173.879 176.300 0.149 0.000 1.070 383 R CA -1.551 54.658 56.100 0.182 0.000 1.112 383 R CB 0.472 30.929 30.300 0.261 0.000 1.049 383 R HN 0.100 nan 8.270 nan 0.000 0.508 384 P HA 0.061 nan 4.420 nan 0.000 0.276 384 P C -0.862 176.443 177.300 0.009 0.000 1.243 384 P CA -0.158 62.974 63.100 0.053 0.000 0.768 384 P CB 0.789 32.516 31.700 0.044 0.000 0.856 385 V N 5.731 125.576 119.914 -0.115 0.000 2.311 385 V HA 0.235 4.354 4.120 -0.001 0.000 0.275 385 V C 0.430 176.379 176.094 -0.242 0.000 1.022 385 V CA -0.529 61.553 62.300 -0.364 0.000 0.830 385 V CB 0.724 32.276 31.823 -0.452 0.000 1.012 385 V HN 0.403 nan 8.190 nan 0.000 0.452 386 L N 6.406 127.498 121.223 -0.219 0.000 2.331 386 L HA 0.542 4.881 4.340 -0.001 0.000 0.278 386 L C -0.409 176.373 176.870 -0.147 0.000 1.106 386 L CA 0.093 54.832 54.840 -0.168 0.000 0.824 386 L CB 0.864 42.802 42.059 -0.201 0.000 1.142 386 L HN 0.437 nan 8.230 nan 0.000 0.443 387 L N 4.600 125.748 121.223 -0.125 0.000 2.431 387 L HA 0.500 4.839 4.340 -0.001 0.000 0.266 387 L C -0.794 176.019 176.870 -0.094 0.000 0.978 387 L CA -0.710 54.069 54.840 -0.102 0.000 0.822 387 L CB 2.200 44.211 42.059 -0.080 0.000 1.310 387 L HN 0.434 nan 8.230 nan 0.000 0.409 388 L N 3.336 124.489 121.223 -0.117 0.000 2.281 388 L HA 0.313 4.653 4.340 -0.001 0.000 0.285 388 L C 0.393 177.282 176.870 0.032 0.000 1.074 388 L CA -0.319 54.472 54.840 -0.082 0.000 0.817 388 L CB 0.296 42.129 42.059 -0.377 0.000 1.168 388 L HN 0.682 nan 8.230 nan 0.000 0.434 389 N N 2.614 121.368 118.700 0.089 0.000 2.725 389 N HA -0.263 4.476 4.740 -0.001 0.000 0.249 389 N C 0.164 175.689 175.510 0.025 0.000 1.103 389 N CA 1.049 54.143 53.050 0.074 0.000 0.707 389 N CB -1.269 37.275 38.487 0.095 0.000 1.043 389 N HN 0.850 nan 8.380 nan 0.000 0.553 390 N N -2.135 116.569 118.700 0.007 0.000 2.708 390 N HA -0.256 4.483 4.740 -0.001 0.000 0.249 390 N C -1.072 174.417 175.510 -0.035 0.000 1.097 390 N CA 1.318 54.358 53.050 -0.017 0.000 0.710 390 N CB -0.107 38.374 38.487 -0.010 0.000 1.032 390 N HN 0.365 nan 8.380 nan 0.000 0.551 391 K N 0.683 121.059 120.400 -0.040 0.000 2.207 391 K HA 0.405 4.724 4.320 -0.001 0.000 0.255 391 K C 0.370 176.916 176.600 -0.090 0.000 0.941 391 K CA -0.714 55.532 56.287 -0.069 0.000 0.825 391 K CB 1.409 33.877 32.500 -0.054 0.000 1.119 391 K HN 0.019 nan 8.250 nan 0.000 0.430 392 R N 0.847 121.256 120.500 -0.152 0.000 2.560 392 R HA 0.092 4.432 4.340 -0.001 0.000 0.270 392 R C 1.498 177.739 176.300 -0.098 0.000 1.074 392 R CA -0.403 55.613 56.100 -0.140 0.000 1.140 392 R CB 0.408 30.529 30.300 -0.299 0.000 1.073 392 R HN 0.820 nan 8.270 nan 0.000 0.527 393 W N 4.473 125.711 121.300 -0.103 0.000 2.304 393 W HA -0.267 4.393 4.660 -0.001 0.000 0.315 393 W C 1.520 178.032 176.519 -0.011 0.000 1.233 393 W CA 2.312 59.627 57.345 -0.052 0.000 1.261 393 W CB -0.159 29.300 29.460 -0.001 0.000 1.150 393 W HN 0.766 nan 8.180 nan 0.000 0.494 394 H N -0.162 118.872 119.070 -0.060 0.000 2.546 394 H HA 0.031 4.586 4.556 -0.001 0.000 0.277 394 H C -0.236 175.018 175.328 -0.123 0.000 1.004 394 H CA 0.767 56.738 56.048 -0.129 0.000 1.231 394 H CB -0.908 28.904 29.762 0.085 0.000 1.382 394 H HN -0.047 nan 8.280 nan 0.000 0.580 395 D N 3.486 123.625 120.400 -0.436 0.000 2.400 395 D HA 0.120 4.760 4.640 -0.001 0.000 0.238 395 D C -1.996 174.205 176.300 -0.165 0.000 1.157 395 D CA -1.349 52.498 54.000 -0.255 0.000 0.889 395 D CB 0.539 41.197 40.800 -0.236 0.000 1.199 395 D HN 0.247 nan 8.370 nan 0.000 0.436 396 P HA -0.048 nan 4.420 nan 0.000 0.266 396 P C -0.139 177.113 177.300 -0.080 0.000 1.195 396 P CA -0.277 62.781 63.100 -0.071 0.000 0.768 396 P CB 0.463 32.139 31.700 -0.040 0.000 0.838 397 V N 3.405 123.275 119.914 -0.072 0.000 2.694 397 V HA 0.023 4.143 4.120 -0.001 0.000 0.306 397 V C 1.081 177.158 176.094 -0.029 0.000 1.054 397 V CA 1.694 63.964 62.300 -0.050 0.000 1.161 397 V CB 0.498 32.302 31.823 -0.032 0.000 0.916 397 V HN 0.899 nan 8.190 nan 0.000 0.490 398 T N 1.994 116.542 114.554 -0.009 0.000 2.954 398 T HA 0.329 4.678 4.350 -0.001 0.000 0.252 398 T C 0.289 174.949 174.700 -0.067 0.000 0.983 398 T CA -0.196 61.883 62.100 -0.035 0.000 0.941 398 T CB 0.111 68.960 68.868 -0.032 0.000 1.141 398 T HN 0.581 nan 8.240 nan 0.000 0.500 399 E N 3.496 123.681 120.200 -0.024 0.000 1.963 399 E HA 0.380 4.730 4.350 -0.001 0.000 0.274 399 E C -0.262 176.302 176.600 -0.061 0.000 1.061 399 E CA -0.111 56.218 56.400 -0.118 0.000 0.847 399 E CB 0.695 30.328 29.700 -0.113 0.000 1.083 399 E HN 0.498 nan 8.360 nan 0.000 0.402 400 T N 0.531 115.016 114.554 -0.115 0.000 3.466 400 T HA 0.362 4.712 4.350 -0.001 0.000 0.297 400 T C -2.383 172.231 174.700 -0.143 0.000 1.640 400 T CA -2.107 59.941 62.100 -0.086 0.000 1.631 400 T CB 0.237 69.072 68.868 -0.056 0.000 0.928 400 T HN 0.068 nan 8.240 nan 0.000 0.688 401 P HA 0.278 nan 4.420 nan 0.000 0.270 401 P C -0.397 176.795 177.300 -0.180 0.000 1.223 401 P CA -0.385 62.503 63.100 -0.354 0.000 0.785 401 P CB 1.019 32.103 31.700 -1.026 0.000 0.923 402 K N 0.758 121.101 120.400 -0.095 0.000 2.172 402 K HA 0.297 4.616 4.320 -0.001 0.000 0.276 402 K C -0.087 176.540 176.600 0.045 0.000 1.013 402 K CA -0.953 55.328 56.287 -0.011 0.000 0.913 402 K CB 1.184 33.686 32.500 0.004 0.000 1.055 402 K HN 0.172 nan 8.250 nan 0.000 0.461 403 V N 3.009 122.964 119.914 0.068 0.000 2.843 403 V HA -0.006 4.114 4.120 -0.001 0.000 0.305 403 V C 1.231 177.376 176.094 0.084 0.000 1.120 403 V CA 2.203 64.561 62.300 0.097 0.000 1.254 403 V CB 0.211 32.086 31.823 0.087 0.000 0.901 403 V HN 1.082 nan 8.190 nan 0.000 0.503 404 G N 3.670 112.523 108.800 0.088 0.000 2.168 404 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.263 404 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.263 404 G C 0.315 175.265 174.900 0.083 0.000 0.977 404 G CA 0.894 46.031 45.100 0.062 0.000 0.659 404 G HN 1.681 nan 8.290 nan 0.000 0.533 405 T N -2.216 112.417 114.554 0.131 0.000 2.940 405 T HA 0.708 5.058 4.350 -0.001 0.000 0.288 405 T C -0.158 174.674 174.700 0.221 0.000 1.033 405 T CA 0.205 62.388 62.100 0.137 0.000 1.033 405 T CB 2.409 71.340 68.868 0.105 0.000 1.079 405 T HN 0.316 nan 8.240 nan 0.000 0.496 406 T N 2.402 117.058 114.554 0.170 0.000 2.794 406 T HA 0.487 4.836 4.350 -0.001 0.000 0.280 406 T C -0.462 174.366 174.700 0.215 0.000 0.987 406 T CA -0.690 61.520 62.100 0.183 0.000 0.993 406 T CB 1.012 69.937 68.868 0.094 0.000 0.939 406 T HN 0.682 nan 8.240 nan 0.000 0.449 407 E N 1.943 122.339 120.200 0.327 0.000 2.244 407 E HA 0.507 4.857 4.350 -0.001 0.000 0.266 407 E C -0.630 176.141 176.600 0.285 0.000 0.914 407 E CA -0.881 55.715 56.400 0.328 0.000 0.794 407 E CB 2.313 32.322 29.700 0.516 0.000 1.210 407 E HN 0.476 nan 8.360 nan 0.000 0.414 408 I N 2.016 122.725 120.570 0.233 0.000 2.315 408 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 408 I C -0.846 175.464 176.117 0.322 0.000 1.006 408 I CA -0.543 60.875 61.300 0.197 0.000 1.265 408 I CB 0.511 38.570 38.000 0.099 0.000 1.387 408 I HN 0.294 nan 8.210 nan 0.000 0.475 409 W N 4.724 125.971 121.300 -0.089 0.000 2.417 409 W HA 0.411 5.071 4.660 -0.001 0.000 0.317 409 W C 0.438 176.892 176.519 -0.108 0.000 1.121 409 W CA -1.014 56.251 57.345 -0.133 0.000 1.208 409 W CB 1.404 30.732 29.460 -0.220 0.000 1.253 409 W HN 0.237 nan 8.180 nan 0.000 0.533 410 S N 4.222 119.975 115.700 0.089 0.000 2.622 410 S HA 0.565 5.035 4.470 -0.001 0.000 0.283 410 S C -0.870 173.750 174.600 0.033 0.000 1.197 410 S CA -0.511 57.718 58.200 0.048 0.000 1.146 410 S CB -0.563 62.648 63.200 0.018 0.000 1.007 410 S HN 0.322 nan 8.310 nan 0.000 0.478 411 I N 5.931 126.543 120.570 0.071 0.000 2.297 411 I HA 0.378 4.548 4.170 -0.001 0.000 0.291 411 I C -0.171 175.984 176.117 0.064 0.000 1.033 411 I CA -0.374 60.983 61.300 0.096 0.000 1.253 411 I CB 1.002 39.098 38.000 0.160 0.000 1.396 411 I HN 0.500 nan 8.210 nan 0.000 0.476 412 I N 6.155 126.724 120.570 -0.002 0.000 2.325 412 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 412 I C 0.152 176.288 176.117 0.033 0.000 1.019 412 I CA -0.190 61.038 61.300 -0.121 0.000 1.302 412 I CB 0.693 38.438 38.000 -0.423 0.000 1.401 412 I HN 0.530 nan 8.210 nan 0.000 0.485 413 N N 9.324 128.149 118.700 0.207 0.000 2.706 413 N HA 0.316 5.055 4.740 -0.001 0.000 0.240 413 N C -2.144 173.561 175.510 0.324 0.000 1.039 413 N CA -2.242 50.963 53.050 0.258 0.000 0.888 413 N CB 1.324 39.972 38.487 0.269 0.000 1.128 413 N HN 0.260 nan 8.380 nan 0.000 0.512 414 P HA 0.098 nan 4.420 nan 0.000 0.261 414 P C 0.208 177.607 177.300 0.165 0.000 1.352 414 P CA 0.035 63.290 63.100 0.259 0.000 0.891 414 P CB -0.088 31.822 31.700 0.351 0.000 1.383 415 T N -2.337 112.321 114.554 0.174 0.000 2.771 415 T HA 0.276 4.625 4.350 -0.001 0.000 0.290 415 T C 1.387 176.158 174.700 0.118 0.000 1.005 415 T CA -0.521 61.675 62.100 0.161 0.000 0.944 415 T CB 0.981 69.999 68.868 0.249 0.000 1.147 415 T HN -0.080 nan 8.240 nan 0.000 0.534 416 R N -0.293 120.266 120.500 0.099 0.000 2.240 416 R HA 0.247 4.586 4.340 -0.001 0.000 0.203 416 R C 1.192 177.523 176.300 0.051 0.000 1.011 416 R CA 0.392 56.528 56.100 0.060 0.000 1.007 416 R CB -0.101 30.227 30.300 0.046 0.000 0.911 416 R HN 0.764 nan 8.270 nan 0.000 0.468 417 G N -0.172 108.662 108.800 0.056 0.000 2.600 417 G HA2 0.331 4.291 3.960 -0.001 0.000 0.303 417 G HA3 0.331 4.291 3.960 -0.001 0.000 0.303 417 G C -0.812 174.065 174.900 -0.039 0.000 1.253 417 G CA -0.406 44.687 45.100 -0.012 0.000 0.974 417 G HN -0.159 nan 8.290 nan 0.000 0.483 418 T N 1.065 115.595 114.554 -0.041 0.000 2.913 418 T HA 0.386 4.735 4.350 -0.001 0.000 0.297 418 T C -0.617 173.975 174.700 -0.181 0.000 1.029 418 T CA 0.176 62.284 62.100 0.014 0.000 1.104 418 T CB 0.352 69.297 68.868 0.129 0.000 0.964 418 T HN 0.375 nan 8.240 nan 0.000 0.532 419 H N 3.164 122.335 119.070 0.169 0.000 2.658 419 H HA 0.274 4.829 4.556 -0.001 0.000 0.337 419 H C -2.543 172.897 175.328 0.188 0.000 1.009 419 H CA -2.116 54.054 56.048 0.205 0.000 1.231 419 H CB 1.945 31.845 29.762 0.229 0.000 1.508 419 H HN 0.340 nan 8.280 nan 0.000 0.517 420 P HA 0.099 nan 4.420 nan 0.000 0.273 420 P C -0.089 177.423 177.300 0.352 0.000 1.428 420 P CA -0.351 62.917 63.100 0.279 0.000 0.995 420 P CB 0.246 32.090 31.700 0.239 0.000 1.286 421 I N 4.252 125.034 120.570 0.353 0.000 2.371 421 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 421 I C 0.741 177.127 176.117 0.448 0.000 1.028 421 I CA -0.331 61.201 61.300 0.387 0.000 1.345 421 I CB -0.293 37.941 38.000 0.390 0.000 1.407 421 I HN 0.444 nan 8.210 nan 0.000 0.501 422 H N 6.701 125.935 119.070 0.274 0.000 2.495 422 H HA 0.679 5.235 4.556 -0.001 0.000 0.348 422 H C -1.578 173.945 175.328 0.325 0.000 1.113 422 H CA -0.642 55.575 56.048 0.282 0.000 1.195 422 H CB 1.474 31.378 29.762 0.236 0.000 1.521 422 H HN 0.350 nan 8.280 nan 0.000 0.509 423 L N 5.362 126.435 121.223 -0.249 0.000 2.325 423 L HA 0.290 4.629 4.340 -0.001 0.000 0.281 423 L C 0.170 176.867 176.870 -0.289 0.000 1.004 423 L CA -0.352 54.408 54.840 -0.134 0.000 0.823 423 L CB 1.247 43.265 42.059 -0.069 0.000 1.236 423 L HN 0.782 nan 8.230 nan 0.000 0.415 424 H N 2.668 121.609 119.070 -0.216 0.000 2.730 424 H HA 0.163 4.718 4.556 -0.001 0.000 0.376 424 H C 0.911 176.174 175.328 -0.108 0.000 1.299 424 H CA 0.015 56.046 56.048 -0.029 0.000 1.447 424 H CB 1.157 31.061 29.762 0.236 0.000 1.493 424 H HN 0.653 nan 8.280 nan 0.000 0.619 425 L N 0.329 121.551 121.223 -0.002 0.000 3.363 425 L HA -0.315 4.025 4.340 -0.001 0.000 0.346 425 L C -0.167 176.610 176.870 -0.154 0.000 3.762 425 L CA 2.285 57.020 54.840 -0.173 0.000 1.796 425 L CB -1.402 40.295 42.059 -0.604 0.000 3.000 425 L HN 0.443 nan 8.230 nan 0.000 0.779 426 V N -0.457 119.343 119.914 -0.190 0.000 2.617 426 V HA 0.810 4.929 4.120 -0.001 0.000 0.298 426 V C 0.547 176.528 176.094 -0.188 0.000 1.048 426 V CA -0.014 62.138 62.300 -0.248 0.000 0.964 426 V CB 1.445 33.018 31.823 -0.418 0.000 1.004 426 V HN 0.822 nan 8.190 nan 0.000 0.466 427 S N 3.737 119.284 115.700 -0.255 0.000 2.651 427 S HA 0.899 5.369 4.470 -0.001 0.000 0.291 427 S C -0.638 173.918 174.600 -0.074 0.000 1.141 427 S CA -0.586 57.467 58.200 -0.245 0.000 1.027 427 S CB 1.390 64.438 63.200 -0.254 0.000 1.043 427 S HN 1.413 nan 8.310 nan 0.000 0.530 428 F N -1.139 118.905 119.950 0.157 0.000 2.650 428 F HA 0.796 5.322 4.527 -0.001 0.000 0.320 428 F C -0.293 175.664 175.800 0.261 0.000 1.091 428 F CA -1.404 56.719 58.000 0.206 0.000 0.962 428 F CB 1.196 40.151 39.000 -0.075 0.000 1.363 428 F HN 0.827 nan 8.300 nan 0.000 0.482 429 R N 0.736 121.481 120.500 0.407 0.000 2.758 429 R HA 0.837 5.176 4.340 -0.001 0.000 0.265 429 R C -1.680 174.751 176.300 0.219 0.000 1.016 429 R CA -0.879 55.283 56.100 0.104 0.000 1.040 429 R CB 1.602 31.759 30.300 -0.239 0.000 1.152 429 R HN 0.587 nan 8.270 nan 0.000 0.503 430 V N 2.957 122.941 119.914 0.117 0.000 2.427 430 V HA 0.197 4.317 4.120 -0.001 0.000 0.286 430 V C 1.276 177.397 176.094 0.044 0.000 1.034 430 V CA -0.555 61.814 62.300 0.115 0.000 0.893 430 V CB 1.343 33.239 31.823 0.121 0.000 0.982 430 V HN 0.717 nan 8.190 nan 0.000 0.452 431 L N 2.533 123.779 121.223 0.038 0.000 2.265 431 L HA 0.337 4.677 4.340 -0.001 0.000 0.195 431 L C 0.289 177.169 176.870 0.018 0.000 1.083 431 L CA 0.689 55.539 54.840 0.018 0.000 0.798 431 L CB 0.175 42.242 42.059 0.013 0.000 0.989 431 L HN 0.956 nan 8.230 nan 0.000 0.472 432 D N -2.338 118.077 120.400 0.025 0.000 2.808 432 D HA 0.302 4.941 4.640 -0.001 0.000 0.294 432 D C -0.809 175.511 176.300 0.033 0.000 1.278 432 D CA -0.770 53.243 54.000 0.022 0.000 0.756 432 D CB 1.026 41.822 40.800 -0.007 0.000 1.271 432 D HN -0.156 nan 8.370 nan 0.000 0.425 433 R N -0.560 119.963 120.500 0.039 0.000 2.744 433 R HA 0.831 5.171 4.340 -0.001 0.000 0.279 433 R C -0.901 175.419 176.300 0.033 0.000 0.977 433 R CA -1.066 55.075 56.100 0.069 0.000 0.906 433 R CB 2.606 32.984 30.300 0.130 0.000 1.197 433 R HN 0.532 nan 8.270 nan 0.000 0.463 434 R N 2.352 122.886 120.500 0.057 0.000 2.515 434 R HA 0.344 4.683 4.340 -0.001 0.000 0.278 434 R C -2.811 173.617 176.300 0.212 0.000 1.107 434 R CA -1.720 54.385 56.100 0.008 0.000 0.945 434 R CB 2.211 32.305 30.300 -0.342 0.000 1.219 434 R HN 0.345 nan 8.270 nan 0.000 0.434 435 P HA 0.212 nan 4.420 nan 0.000 0.275 435 P C -1.223 176.306 177.300 0.382 0.000 1.228 435 P CA 0.012 63.232 63.100 0.201 0.000 0.786 435 P CB 0.466 32.221 31.700 0.092 0.000 0.927 436 F N -1.291 118.759 119.950 0.166 0.000 2.643 436 F HA 0.531 5.057 4.527 -0.001 0.000 0.314 436 F C -0.749 175.094 175.800 0.072 0.000 1.096 436 F CA -1.549 56.530 58.000 0.130 0.000 0.953 436 F CB 0.656 39.694 39.000 0.064 0.000 1.345 436 F HN 0.044 nan 8.300 nan 0.000 0.468 437 D N 2.097 122.621 120.400 0.206 0.000 2.342 437 D HA 0.208 4.847 4.640 -0.001 0.000 0.260 437 D C 1.065 177.458 176.300 0.156 0.000 1.278 437 D CA 0.286 54.350 54.000 0.106 0.000 0.910 437 D CB 0.489 41.370 40.800 0.135 0.000 1.079 437 D HN 0.615 nan 8.370 nan 0.000 0.496 438 I N 3.207 123.743 120.570 -0.057 0.000 2.163 438 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 438 I C 2.374 178.590 176.117 0.165 0.000 1.081 438 I CA 0.933 62.255 61.300 0.036 0.000 1.353 438 I CB -0.278 37.668 38.000 -0.091 0.000 1.054 438 I HN 0.450 nan 8.210 nan 0.000 0.407 439 A N 1.052 123.928 122.820 0.093 0.000 1.917 439 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 439 A C 2.436 180.083 177.584 0.104 0.000 1.182 439 A CA 2.254 54.342 52.037 0.086 0.000 0.633 439 A CB -0.763 18.268 19.000 0.051 0.000 0.819 439 A HN 0.393 nan 8.150 nan 0.000 0.448 440 R N -2.200 118.374 120.500 0.124 0.000 2.073 440 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 440 R C 2.091 178.472 176.300 0.134 0.000 1.134 440 R CA 1.873 58.041 56.100 0.113 0.000 0.952 440 R CB -0.579 29.788 30.300 0.111 0.000 0.850 440 R HN 0.574 nan 8.270 nan 0.000 0.433 441 Y N 1.360 121.734 120.300 0.124 0.000 2.165 441 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 441 Y C 2.072 178.018 175.900 0.077 0.000 1.155 441 Y CA 2.127 60.294 58.100 0.112 0.000 1.164 441 Y CB -0.033 38.574 38.460 0.246 0.000 0.978 441 Y HN 0.233 nan 8.280 nan 0.000 0.513 442 Q N -0.369 119.514 119.800 0.137 0.000 2.123 442 Q HA -0.167 4.173 4.340 -0.001 0.000 0.199 442 Q C 2.130 178.110 176.000 -0.032 0.000 0.966 442 Q CA 1.642 57.472 55.803 0.044 0.000 0.845 442 Q CB -0.072 28.731 28.738 0.108 0.000 0.907 442 Q HN 0.604 nan 8.270 nan 0.000 0.439 443 E N -0.005 120.188 120.200 -0.011 0.000 2.047 443 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 443 E C 1.756 178.320 176.600 -0.060 0.000 0.987 443 E CA 1.566 57.952 56.400 -0.024 0.000 0.799 443 E CB 0.167 29.867 29.700 -0.001 0.000 0.752 443 E HN 0.283 nan 8.360 nan 0.000 0.449 444 S N -1.968 113.681 115.700 -0.086 0.000 2.632 444 S HA 0.282 4.751 4.470 -0.001 0.000 0.237 444 S C 1.419 175.916 174.600 -0.172 0.000 1.037 444 S CA 0.222 58.363 58.200 -0.099 0.000 1.009 444 S CB 1.210 64.375 63.200 -0.058 0.000 0.974 444 S HN 0.338 nan 8.310 nan 0.000 0.544 445 G N 1.045 109.652 108.800 -0.320 0.000 2.168 445 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.257 445 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.257 445 G C -0.290 174.393 174.900 -0.362 0.000 0.997 445 G CA 0.460 45.239 45.100 -0.535 0.000 0.708 445 G HN 0.623 nan 8.290 nan 0.000 0.520 446 E N -1.137 118.958 120.200 -0.175 0.000 2.207 446 E HA 0.645 4.995 4.350 -0.001 0.000 0.270 446 E C -0.674 175.977 176.600 0.084 0.000 0.927 446 E CA -1.054 55.326 56.400 -0.034 0.000 0.799 446 E CB 2.004 31.682 29.700 -0.036 0.000 1.172 446 E HN 0.129 nan 8.360 nan 0.000 0.404 447 L N 2.755 123.984 121.223 0.009 0.000 2.295 447 L HA 0.300 4.639 4.340 -0.001 0.000 0.281 447 L C -0.969 175.755 176.870 -0.243 0.000 1.018 447 L CA -0.141 54.621 54.840 -0.129 0.000 0.841 447 L CB 0.967 42.833 42.059 -0.323 0.000 1.218 447 L HN 0.473 nan 8.230 nan 0.000 0.424 448 S N 3.296 118.930 115.700 -0.111 0.000 2.530 448 S HA 0.524 4.994 4.470 -0.001 0.000 0.322 448 S C -0.593 174.006 174.600 -0.000 0.000 1.085 448 S CA -0.637 57.502 58.200 -0.101 0.000 1.096 448 S CB 0.378 63.583 63.200 0.008 0.000 0.988 448 S HN 0.425 nan 8.310 nan 0.000 0.466 449 Y N 2.075 122.457 120.300 0.136 0.000 2.511 449 Y HA 0.218 4.768 4.550 -0.001 0.000 0.332 449 Y C 1.838 177.805 175.900 0.112 0.000 1.177 449 Y CA -0.107 58.083 58.100 0.149 0.000 1.422 449 Y CB 0.798 39.322 38.460 0.107 0.000 1.271 449 Y HN 0.840 nan 8.280 nan 0.000 0.550 450 T N -0.161 114.561 114.554 0.279 0.000 3.260 450 T HA 0.603 4.952 4.350 -0.001 0.000 0.254 450 T C 0.253 175.026 174.700 0.122 0.000 0.951 450 T CA -0.035 62.159 62.100 0.157 0.000 0.918 450 T CB -0.482 68.449 68.868 0.106 0.000 1.098 450 T HN 0.991 nan 8.240 nan 0.000 0.563 451 G N 1.692 110.571 108.800 0.132 0.000 2.347 451 G HA2 0.422 4.381 3.960 -0.001 0.000 0.303 451 G HA3 0.422 4.381 3.960 -0.001 0.000 0.303 451 G C -3.348 171.580 174.900 0.046 0.000 1.481 451 G CA -1.043 44.102 45.100 0.076 0.000 0.914 451 G HN 0.103 nan 8.290 nan 0.000 0.638 452 P HA 0.481 nan 4.420 nan 0.000 0.273 452 P C 0.284 177.548 177.300 -0.060 0.000 1.250 452 P CA 0.182 63.269 63.100 -0.022 0.000 0.793 452 P CB 0.697 32.394 31.700 -0.005 0.000 1.011 453 A N 0.795 123.560 122.820 -0.092 0.000 2.440 453 A HA 0.332 4.652 4.320 -0.001 0.000 0.251 453 A C -0.029 177.535 177.584 -0.033 0.000 1.089 453 A CA -0.278 51.703 52.037 -0.092 0.000 0.779 453 A CB -0.335 18.602 19.000 -0.106 0.000 1.022 453 A HN 0.322 nan 8.150 nan 0.000 0.492 454 V N 6.321 126.228 119.914 -0.011 0.000 2.311 454 V HA 0.303 4.422 4.120 -0.001 0.000 0.275 454 V C -1.920 174.188 176.094 0.023 0.000 1.022 454 V CA -1.361 60.948 62.300 0.015 0.000 0.830 454 V CB 0.993 32.838 31.823 0.036 0.000 1.012 454 V HN 0.870 nan 8.190 nan 0.000 0.452 455 P HA 0.235 nan 4.420 nan 0.000 0.272 455 P C -2.587 174.735 177.300 0.038 0.000 1.240 455 P CA -1.419 61.694 63.100 0.022 0.000 0.791 455 P CB -0.136 31.573 31.700 0.014 0.000 0.978 456 P HA 0.161 nan 4.420 nan 0.000 0.268 456 P C -2.270 175.058 177.300 0.047 0.000 1.205 456 P CA -1.101 62.029 63.100 0.051 0.000 0.771 456 P CB -0.957 30.765 31.700 0.038 0.000 0.858 457 P HA 0.154 nan 4.420 nan 0.000 0.272 457 P C -2.011 175.313 177.300 0.040 0.000 1.240 457 P CA -1.611 61.523 63.100 0.058 0.000 0.791 457 P CB -0.692 31.056 31.700 0.081 0.000 0.978 458 P HA -0.148 nan 4.420 nan 0.000 0.217 458 P C 1.807 179.092 177.300 -0.025 0.000 1.148 458 P CA 1.631 64.738 63.100 0.011 0.000 0.828 458 P CB -0.220 31.491 31.700 0.019 0.000 0.783 459 S N -0.555 115.141 115.700 -0.006 0.000 2.387 459 S HA -0.188 4.282 4.470 -0.001 0.000 0.230 459 S C 1.273 175.815 174.600 -0.096 0.000 1.035 459 S CA 1.303 59.469 58.200 -0.057 0.000 1.014 459 S CB -0.691 62.541 63.200 0.054 0.000 0.836 459 S HN 0.391 nan 8.310 nan 0.000 0.466 460 E N -0.201 119.979 120.200 -0.032 0.000 2.437 460 E HA 0.142 4.492 4.350 -0.001 0.000 0.195 460 E C 0.609 177.171 176.600 -0.064 0.000 1.029 460 E CA -0.061 56.319 56.400 -0.033 0.000 0.948 460 E CB 0.369 30.091 29.700 0.037 0.000 1.082 460 E HN 0.281 nan 8.360 nan 0.000 0.456 461 K N 0.262 120.607 120.400 -0.093 0.000 2.372 461 K HA 0.119 4.438 4.320 -0.001 0.000 0.200 461 K C 0.824 177.288 176.600 -0.226 0.000 1.022 461 K CA -0.167 56.054 56.287 -0.112 0.000 1.125 461 K CB 1.104 33.582 32.500 -0.036 0.000 0.855 461 K HN 0.094 nan 8.250 nan 0.000 0.524 462 G N 0.377 109.018 108.800 -0.265 0.000 3.227 462 G HA2 0.213 4.172 3.960 -0.001 0.000 0.171 462 G HA3 0.213 4.172 3.960 -0.001 0.000 0.171 462 G C -1.259 173.341 174.900 -0.499 0.000 1.463 462 G CA -0.557 44.309 45.100 -0.390 0.000 1.016 462 G HN 0.150 nan 8.290 nan 0.000 0.594 463 W N 0.853 122.070 121.300 -0.139 0.000 2.532 463 W HA 0.630 5.289 4.660 -0.001 0.000 0.321 463 W C -0.035 176.324 176.519 -0.265 0.000 1.037 463 W CA -0.715 56.520 57.345 -0.183 0.000 1.220 463 W CB 1.947 31.310 29.460 -0.161 0.000 1.361 463 W HN -0.036 nan 8.180 nan 0.000 0.468 464 K N 1.656 121.948 120.400 -0.180 0.000 2.281 464 K HA 0.278 4.597 4.320 -0.001 0.000 0.242 464 K C -0.011 176.038 176.600 -0.919 0.000 0.971 464 K CA -0.483 55.543 56.287 -0.435 0.000 0.834 464 K CB 2.060 34.343 32.500 -0.362 0.000 1.181 464 K HN 0.613 nan 8.250 nan 0.000 0.435 465 D N -2.015 118.088 120.400 -0.494 0.000 2.486 465 D HA 0.039 4.678 4.640 -0.001 0.000 0.243 465 D C -0.427 176.065 176.300 0.320 0.000 1.146 465 D CA 0.120 53.956 54.000 -0.274 0.000 0.821 465 D CB 0.496 41.324 40.800 0.046 0.000 1.201 465 D HN 0.261 nan 8.370 nan 0.000 0.525 466 T N 0.736 115.463 114.554 0.289 0.000 2.861 466 T HA 0.632 4.982 4.350 -0.001 0.000 0.287 466 T C -1.214 173.683 174.700 0.328 0.000 1.003 466 T CA -0.520 61.833 62.100 0.422 0.000 0.977 466 T CB 1.990 71.056 68.868 0.330 0.000 0.996 466 T HN 0.104 nan 8.240 nan 0.000 0.448 467 I N 2.185 122.987 120.570 0.387 0.000 2.607 467 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 467 I C -0.940 175.308 176.117 0.217 0.000 1.129 467 I CA -0.462 61.029 61.300 0.319 0.000 1.042 467 I CB 2.279 40.562 38.000 0.471 0.000 1.242 467 I HN 0.551 nan 8.210 nan 0.000 0.421 468 Q N 5.638 125.507 119.800 0.116 0.000 2.307 468 Q HA 0.605 4.945 4.340 -0.001 0.000 0.259 468 Q C -0.471 175.432 176.000 -0.163 0.000 0.998 468 Q CA -0.422 55.380 55.803 -0.001 0.000 0.923 468 Q CB 1.158 29.871 28.738 -0.041 0.000 1.196 468 Q HN 0.703 nan 8.270 nan 0.000 0.416 469 A N 4.819 127.623 122.820 -0.026 0.000 2.341 469 A HA 0.278 4.597 4.320 -0.001 0.000 0.326 469 A C -0.596 177.000 177.584 0.020 0.000 1.402 469 A CA -0.725 51.310 52.037 -0.002 0.000 0.957 469 A CB 0.150 19.248 19.000 0.163 0.000 1.151 469 A HN 0.648 nan 8.150 nan 0.000 0.533 470 H N 1.399 120.564 119.070 0.158 0.000 2.679 470 H HA 0.355 4.910 4.556 -0.001 0.000 0.369 470 H C 0.990 176.392 175.328 0.123 0.000 1.178 470 H CA 0.556 56.674 56.048 0.118 0.000 1.419 470 H CB 0.866 30.681 29.762 0.088 0.000 1.458 470 H HN 0.752 nan 8.280 nan 0.000 0.605 471 A N 0.507 123.456 122.820 0.216 0.000 2.483 471 A HA 0.383 4.703 4.320 -0.001 0.000 0.238 471 A C 1.381 178.990 177.584 0.041 0.000 1.070 471 A CA 0.323 52.435 52.037 0.124 0.000 0.770 471 A CB -0.569 18.475 19.000 0.074 0.000 1.008 471 A HN 1.021 nan 8.150 nan 0.000 0.497 472 G N 0.929 109.676 108.800 -0.088 0.000 2.258 472 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.274 472 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.274 472 G C -0.094 174.618 174.900 -0.313 0.000 1.021 472 G CA 0.949 45.769 45.100 -0.467 0.000 0.798 472 G HN 0.949 nan 8.290 nan 0.000 0.507 473 E N -1.770 118.536 120.200 0.177 0.000 2.393 473 E HA 0.606 4.955 4.350 -0.001 0.000 0.273 473 E C -0.717 176.198 176.600 0.524 0.000 0.918 473 E CA -1.071 55.568 56.400 0.399 0.000 0.773 473 E CB 2.661 32.517 29.700 0.261 0.000 1.275 473 E HN 0.081 nan 8.360 nan 0.000 0.451 474 V N 2.437 122.595 119.914 0.407 0.000 2.398 474 V HA 0.305 4.425 4.120 -0.001 0.000 0.286 474 V C -0.769 175.416 176.094 0.151 0.000 1.026 474 V CA -0.695 61.734 62.300 0.214 0.000 0.868 474 V CB 1.234 33.178 31.823 0.201 0.000 0.982 474 V HN 0.429 nan 8.190 nan 0.000 0.443 475 L N 6.748 128.042 121.223 0.118 0.000 2.307 475 L HA 0.669 5.008 4.340 -0.001 0.000 0.284 475 L C -0.170 176.739 176.870 0.064 0.000 1.023 475 L CA -0.025 54.868 54.840 0.088 0.000 0.810 475 L CB 1.302 43.413 42.059 0.087 0.000 1.231 475 L HN 0.567 nan 8.230 nan 0.000 0.423 476 R N 6.458 126.985 120.500 0.045 0.000 2.387 476 R HA 0.698 5.038 4.340 -0.001 0.000 0.314 476 R C -0.867 175.439 176.300 0.010 0.000 0.958 476 R CA -0.677 55.444 56.100 0.035 0.000 0.846 476 R CB 1.613 31.932 30.300 0.031 0.000 1.147 476 R HN 0.829 nan 8.270 nan 0.000 0.447 477 I N -1.388 119.160 120.570 -0.037 0.000 2.846 477 I HA 0.853 5.023 4.170 -0.001 0.000 0.307 477 I C -0.785 175.281 176.117 -0.084 0.000 1.053 477 I CA -1.194 60.036 61.300 -0.116 0.000 1.050 477 I CB 2.457 40.164 38.000 -0.489 0.000 1.239 477 I HN 0.529 nan 8.210 nan 0.000 0.439 478 A N 3.386 126.188 122.820 -0.031 0.000 2.319 478 A HA 0.908 5.227 4.320 -0.001 0.000 0.310 478 A C -0.561 177.029 177.584 0.010 0.000 1.152 478 A CA -0.482 51.558 52.037 0.005 0.000 0.783 478 A CB 1.121 20.145 19.000 0.041 0.000 1.184 478 A HN 1.153 nan 8.150 nan 0.000 0.474 479 A N 2.046 124.801 122.820 -0.110 0.000 2.356 479 A HA 0.759 5.079 4.320 -0.001 0.000 0.310 479 A C -0.069 177.336 177.584 -0.297 0.000 1.075 479 A CA -0.428 51.434 52.037 -0.290 0.000 0.746 479 A CB 0.929 19.464 19.000 -0.774 0.000 1.221 479 A HN 0.691 nan 8.150 nan 0.000 0.443 480 T N 2.810 117.223 114.554 -0.236 0.000 2.743 480 T HA 0.454 4.803 4.350 -0.001 0.000 0.293 480 T C -0.725 173.795 174.700 -0.300 0.000 0.945 480 T CA 0.489 62.508 62.100 -0.136 0.000 1.030 480 T CB -0.469 68.365 68.868 -0.056 0.000 0.912 480 T HN 0.315 nan 8.240 nan 0.000 0.483 481 F N 2.885 122.812 119.950 -0.039 0.000 2.404 481 F HA 0.626 5.152 4.527 -0.001 0.000 0.358 481 F C 1.187 176.951 175.800 -0.061 0.000 1.120 481 F CA 0.027 57.993 58.000 -0.055 0.000 1.144 481 F CB 0.950 39.942 39.000 -0.013 0.000 1.133 481 F HN 0.824 nan 8.300 nan 0.000 0.495 482 G N 3.881 112.686 108.800 0.007 0.000 2.341 482 G HA2 0.167 4.127 3.960 -0.001 0.000 0.293 482 G HA3 0.167 4.127 3.960 -0.001 0.000 0.293 482 G C -2.710 172.072 174.900 -0.196 0.000 1.298 482 G CA -0.882 44.180 45.100 -0.064 0.000 0.868 482 G HN 0.239 nan 8.290 nan 0.000 0.540 483 P HA 0.140 nan 4.420 nan 0.000 0.236 483 P C -0.096 177.026 177.300 -0.297 0.000 1.177 483 P CA 0.523 63.414 63.100 -0.348 0.000 0.773 483 P CB 0.030 31.441 31.700 -0.483 0.000 0.878 484 Y N 0.798 121.133 120.300 0.058 0.000 2.307 484 Y HA 0.281 4.830 4.550 -0.001 0.000 0.324 484 Y C 1.573 177.579 175.900 0.176 0.000 1.238 484 Y CA -0.839 57.335 58.100 0.123 0.000 1.280 484 Y CB 0.754 39.327 38.460 0.188 0.000 1.248 484 Y HN -0.127 nan 8.280 nan 0.000 0.508 485 S N 0.522 116.426 115.700 0.340 0.000 2.687 485 S HA 0.937 5.407 4.470 -0.001 0.000 0.283 485 S C 0.183 174.965 174.600 0.304 0.000 1.170 485 S CA -0.113 58.255 58.200 0.281 0.000 1.008 485 S CB 1.710 65.010 63.200 0.166 0.000 1.026 485 S HN 1.260 nan 8.310 nan 0.000 0.541 486 G N 0.238 109.182 108.800 0.240 0.000 2.302 486 G HA2 0.315 4.274 3.960 -0.001 0.000 0.276 486 G HA3 0.315 4.274 3.960 -0.001 0.000 0.276 486 G C -1.572 173.327 174.900 -0.000 0.000 1.316 486 G CA -1.023 44.107 45.100 0.051 0.000 0.988 486 G HN 0.833 nan 8.290 nan 0.000 0.479 487 R N 0.116 120.455 120.500 -0.269 0.000 2.215 487 R HA 0.762 5.102 4.340 -0.001 0.000 0.336 487 R C -1.243 174.844 176.300 -0.355 0.000 0.996 487 R CA -0.661 55.299 56.100 -0.232 0.000 0.847 487 R CB -0.246 29.860 30.300 -0.323 0.000 1.127 487 R HN 0.533 nan 8.270 nan 0.000 0.465 488 Y N 2.019 122.423 120.300 0.173 0.000 2.833 488 Y HA 0.627 5.176 4.550 -0.001 0.000 0.319 488 Y C -0.047 176.004 175.900 0.252 0.000 1.254 488 Y CA -0.604 57.645 58.100 0.249 0.000 1.138 488 Y CB 1.528 40.142 38.460 0.257 0.000 1.352 488 Y HN 0.364 nan 8.280 nan 0.000 0.546 489 V N -1.694 118.359 119.914 0.231 0.000 3.040 489 V HA 0.702 4.822 4.120 -0.001 0.000 0.312 489 V C -1.783 174.467 176.094 0.261 0.000 1.115 489 V CA -0.964 61.413 62.300 0.130 0.000 0.998 489 V CB 2.435 34.146 31.823 -0.187 0.000 1.042 489 V HN 0.883 nan 8.190 nan 0.000 0.433 490 W N 3.676 125.104 121.300 0.214 0.000 2.936 490 W HA 0.933 5.592 4.660 -0.001 0.000 0.338 490 W C -1.398 175.337 176.519 0.359 0.000 1.121 490 W CA -0.472 57.025 57.345 0.253 0.000 1.209 490 W CB 0.786 30.427 29.460 0.301 0.000 1.420 490 W HN 1.213 nan 8.180 nan 0.000 0.516 491 H N 0.128 119.302 119.070 0.174 0.000 3.024 491 H HA 0.385 4.940 4.556 -0.001 0.000 0.324 491 H C -1.459 173.996 175.328 0.211 0.000 1.347 491 H CA -0.968 55.084 56.048 0.007 0.000 1.182 491 H CB 0.886 30.660 29.762 0.019 0.000 1.889 491 H HN 0.713 nan 8.280 nan 0.000 0.528 492 C N 2.070 121.498 119.300 0.214 0.000 2.653 492 C HA 0.090 4.549 4.460 -0.001 0.000 0.421 492 C C 1.239 176.460 174.990 0.385 0.000 1.334 492 C CA 0.042 59.242 59.018 0.303 0.000 1.885 492 C CB -0.711 27.240 27.740 0.352 0.000 2.645 492 C HN 0.994 nan 8.230 nan 0.000 0.601 493 H N 3.898 123.146 119.070 0.296 0.000 2.529 493 H HA 0.314 4.870 4.556 -0.001 0.000 0.277 493 H C 0.406 175.861 175.328 0.212 0.000 1.004 493 H CA 0.229 56.466 56.048 0.314 0.000 1.167 493 H CB 0.057 29.997 29.762 0.296 0.000 1.445 493 H HN 0.637 nan 8.280 nan 0.000 0.554 494 I N 2.433 123.150 120.570 0.245 0.000 2.406 494 I HA -0.097 4.073 4.170 -0.001 0.000 0.293 494 I C 1.411 177.561 176.117 0.054 0.000 1.101 494 I CA -0.086 61.239 61.300 0.042 0.000 1.334 494 I CB 1.027 38.837 38.000 -0.317 0.000 1.421 494 I HN 0.122 nan 8.210 nan 0.000 0.513 495 L N 4.914 126.184 121.223 0.079 0.000 2.042 495 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 495 L C 2.092 178.996 176.870 0.056 0.000 1.076 495 L CA 1.394 56.263 54.840 0.048 0.000 0.749 495 L CB -0.469 41.608 42.059 0.030 0.000 0.893 495 L HN 0.592 nan 8.230 nan 0.000 0.432 496 E N -0.554 119.689 120.200 0.071 0.000 2.118 496 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 496 E C 2.002 178.763 176.600 0.268 0.000 0.992 496 E CA 1.276 57.761 56.400 0.141 0.000 0.804 496 E CB -0.248 29.545 29.700 0.156 0.000 0.741 496 E HN 0.592 nan 8.360 nan 0.000 0.458 497 H N -0.554 118.599 119.070 0.139 0.000 2.307 497 H HA -0.012 4.543 4.556 -0.001 0.000 0.303 497 H C 2.115 177.503 175.328 0.100 0.000 1.073 497 H CA 0.872 57.005 56.048 0.142 0.000 1.338 497 H CB 0.092 29.971 29.762 0.194 0.000 1.389 497 H HN 0.169 nan 8.280 nan 0.000 0.503 498 E N 0.920 121.253 120.200 0.222 0.000 2.086 498 E HA -0.233 4.116 4.350 -0.001 0.000 0.200 498 E C 1.237 177.846 176.600 0.015 0.000 1.012 498 E CA 1.605 58.061 56.400 0.094 0.000 0.812 498 E CB 0.050 29.775 29.700 0.041 0.000 0.743 498 E HN 0.407 nan 8.360 nan 0.000 0.453 499 D N -1.276 119.146 120.400 0.036 0.000 2.312 499 D HA -0.100 4.539 4.640 -0.001 0.000 0.211 499 D C -0.281 176.115 176.300 0.160 0.000 0.964 499 D CA 0.822 54.830 54.000 0.012 0.000 0.877 499 D CB 0.214 40.998 40.800 -0.027 0.000 0.924 499 D HN 0.193 nan 8.370 nan 0.000 0.515 500 Y N 0.294 120.604 120.300 0.016 0.000 2.632 500 Y HA 0.202 4.752 4.550 -0.001 0.000 0.291 500 Y C -1.210 174.719 175.900 0.048 0.000 1.098 500 Y CA -1.064 57.059 58.100 0.039 0.000 1.271 500 Y CB 0.499 38.984 38.460 0.042 0.000 1.120 500 Y HN -0.311 nan 8.280 nan 0.000 0.574 501 D N 2.953 123.297 120.400 -0.094 0.000 3.007 501 D HA 0.150 4.790 4.640 -0.001 0.000 0.363 501 D C -0.319 175.975 176.300 -0.011 0.000 1.474 501 D CA 0.022 54.021 54.000 -0.001 0.000 0.767 501 D CB 0.095 40.881 40.800 -0.023 0.000 1.227 501 D HN 0.466 nan 8.370 nan 0.000 0.471 502 M N 1.633 121.230 119.600 -0.004 0.000 3.742 502 M HA 0.301 4.781 4.480 -0.001 0.000 0.197 502 M C -0.770 175.498 176.300 -0.053 0.000 1.417 502 M CA 0.251 55.527 55.300 -0.040 0.000 1.653 502 M CB -0.297 32.309 32.600 0.011 0.000 1.079 502 M HN 0.224 nan 8.290 nan 0.000 0.558 503 M N 1.152 120.712 119.600 -0.067 0.000 2.371 503 M HA 0.502 4.982 4.480 -0.001 0.000 0.287 503 M C -1.748 174.609 176.300 0.096 0.000 1.149 503 M CA -0.639 54.627 55.300 -0.056 0.000 0.929 503 M CB 1.760 34.274 32.600 -0.142 0.000 1.683 503 M HN 0.163 nan 8.290 nan 0.000 0.470 504 R N 3.922 124.399 120.500 -0.037 0.000 2.744 504 R HA 0.672 5.012 4.340 -0.001 0.000 0.279 504 R C -2.871 173.555 176.300 0.209 0.000 0.977 504 R CA -1.698 54.428 56.100 0.044 0.000 0.906 504 R CB 2.124 32.325 30.300 -0.166 0.000 1.197 504 R HN 0.444 nan 8.270 nan 0.000 0.463 505 P HA 0.171 nan 4.420 nan 0.000 0.272 505 P C -0.691 176.772 177.300 0.271 0.000 1.223 505 P CA -0.206 62.918 63.100 0.041 0.000 0.784 505 P CB 0.895 32.431 31.700 -0.273 0.000 0.923 506 M N 2.018 121.816 119.600 0.330 0.000 2.165 506 M HA 0.286 4.765 4.480 -0.001 0.000 0.283 506 M C -1.513 174.945 176.300 0.262 0.000 0.978 506 M CA -0.470 55.040 55.300 0.350 0.000 0.948 506 M CB 1.474 34.371 32.600 0.495 0.000 1.599 506 M HN 0.081 nan 8.290 nan 0.000 0.450 507 D N 6.151 126.644 120.400 0.156 0.000 2.373 507 D HA 0.395 5.034 4.640 -0.001 0.000 0.227 507 D C -0.536 175.829 176.300 0.109 0.000 1.091 507 D CA 0.059 54.132 54.000 0.122 0.000 0.840 507 D CB 1.368 42.201 40.800 0.055 0.000 1.060 507 D HN 0.623 nan 8.370 nan 0.000 0.502 508 I N 2.667 123.352 120.570 0.192 0.000 2.322 508 I HA 0.068 4.238 4.170 -0.001 0.000 0.292 508 I C 1.100 177.286 176.117 0.115 0.000 1.060 508 I CA -0.277 61.111 61.300 0.146 0.000 1.309 508 I CB 0.649 38.800 38.000 0.252 0.000 1.415 508 I HN 0.199 nan 8.210 nan 0.000 0.492 509 T N 1.201 115.789 114.554 0.056 0.000 2.934 509 T HA 0.331 4.681 4.350 -0.001 0.000 0.283 509 T C -0.338 174.391 174.700 0.050 0.000 1.005 509 T CA -0.940 61.187 62.100 0.045 0.000 1.041 509 T CB 2.051 70.929 68.868 0.017 0.000 1.042 509 T HN 0.313 nan 8.240 nan 0.000 0.505 510 D N 2.433 122.860 120.400 0.045 0.000 2.168 510 D HA 0.448 5.087 4.640 -0.001 0.000 0.246 510 D C -1.377 174.939 176.300 0.027 0.000 1.050 510 D CA -0.871 53.154 54.000 0.041 0.000 0.857 510 D CB 1.553 42.380 40.800 0.044 0.000 1.169 510 D HN 0.570 nan 8.370 nan 0.000 0.453 511 P HA 0.000 nan 4.420 nan 0.000 0.216 511 P CA 0.000 63.110 63.100 0.017 0.000 0.800 511 P CB 0.000 31.711 31.700 0.018 0.000 0.726