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 1f1z_1_B DATA FIRST_RESID 8 DATA SEQUENCE FSEVQIARRI KEGRGQGHGK DYIPWLTVQE VPSSGRSHRI YSHKTGRVHH DATA SEQUENCE LLSDLELAVF LSLEWESSVL DIREQFPLLP SDTRQIAIDS GIKHPVIRGV DATA SEQUENCE DQVMSTDFLV DCKDGPFEQF AIQVKPAAAL QDERTLEKLE LERRYWQQKQ DATA SEQUENCE IPWFIFTDKE INPVVKENIE WLYSVKTEEV SAELLAQLSP LAHILQEKGD DATA SEQUENCE ENIINVCKQV DIAYDLELGK TLSEIRALTA NGFIKFNIYK SFRANKCADL DATA SEQUENCE CISQVVNMEE 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.805 175.800 0.009 0.000 0.967 8 F CA 0.000 58.009 58.000 0.015 0.000 1.383 8 F CB 0.000 39.017 39.000 0.029 0.000 1.145 9 S N 1.264 116.981 115.700 0.029 0.000 2.502 9 S HA 0.649 5.122 4.470 0.006 0.000 0.304 9 S C -0.013 174.606 174.600 0.031 0.000 1.097 9 S CA 0.229 58.443 58.200 0.023 0.000 1.045 9 S CB 1.303 64.528 63.200 0.041 0.000 1.019 9 S HN 1.353 nan 8.310 nan 0.000 0.481 10 E N 1.133 121.341 120.200 0.013 0.000 2.602 10 E HA 0.428 4.782 4.350 0.006 0.000 0.255 10 E C 1.217 177.829 176.600 0.019 0.000 1.268 10 E CA -0.429 55.979 56.400 0.013 0.000 1.007 10 E CB -0.418 29.283 29.700 0.001 0.000 1.208 10 E HN 0.456 nan 8.360 nan 0.000 0.584 11 V N 0.615 120.536 119.914 0.012 0.000 2.794 11 V HA -0.312 3.812 4.120 0.006 0.000 0.260 11 V C 2.548 178.650 176.094 0.013 0.000 1.103 11 V CA 2.307 64.614 62.300 0.012 0.000 1.125 11 V CB -1.447 30.378 31.823 0.003 0.000 0.702 11 V HN 0.796 nan 8.190 nan 0.000 0.494 12 Q N 0.292 120.095 119.800 0.005 0.000 2.443 12 Q HA -0.150 4.193 4.340 0.006 0.000 0.213 12 Q C 1.734 177.736 176.000 0.004 0.000 0.982 12 Q CA 1.694 57.495 55.803 -0.004 0.000 0.894 12 Q CB -1.008 27.719 28.738 -0.019 0.000 0.947 12 Q HN 0.569 nan 8.270 nan 0.000 0.480 13 I N 1.074 121.665 120.570 0.035 0.000 2.290 13 I HA -0.410 3.763 4.170 0.006 0.000 0.253 13 I C 2.303 178.480 176.117 0.100 0.000 1.112 13 I CA 1.246 62.604 61.300 0.096 0.000 1.377 13 I CB -0.560 37.548 38.000 0.180 0.000 1.060 13 I HN 0.468 nan 8.210 nan 0.000 0.428 14 A N 1.539 124.394 122.820 0.059 0.000 1.948 14 A HA -0.280 4.043 4.320 0.006 0.000 0.220 14 A C 2.323 179.922 177.584 0.026 0.000 1.177 14 A CA 2.293 54.356 52.037 0.044 0.000 0.636 14 A CB -0.688 18.324 19.000 0.019 0.000 0.815 14 A HN 0.623 nan 8.150 nan 0.000 0.449 15 R N -0.907 119.592 120.500 -0.002 0.000 2.090 15 R HA 0.007 4.350 4.340 0.006 0.000 0.228 15 R C 2.271 178.541 176.300 -0.050 0.000 1.110 15 R CA 1.197 57.282 56.100 -0.026 0.000 0.973 15 R CB -0.484 29.793 30.300 -0.039 0.000 0.869 15 R HN 0.427 nan 8.270 nan 0.000 0.440 16 R N 1.085 121.534 120.500 -0.085 0.000 2.105 16 R HA -0.057 4.286 4.340 0.006 0.000 0.239 16 R C 2.129 178.377 176.300 -0.087 0.000 1.135 16 R CA 1.777 57.759 56.100 -0.197 0.000 0.967 16 R CB -0.272 29.769 30.300 -0.432 0.000 0.861 16 R HN 0.352 nan 8.270 nan 0.000 0.442 17 I N 0.699 121.315 120.570 0.076 0.000 2.361 17 I HA -0.276 3.897 4.170 0.006 0.000 0.251 17 I C 2.009 178.159 176.117 0.055 0.000 1.133 17 I CA 1.426 62.819 61.300 0.155 0.000 1.413 17 I CB -0.167 37.920 38.000 0.144 0.000 1.073 17 I HN 0.144 nan 8.210 nan 0.000 0.424 18 K N 0.752 121.161 120.400 0.015 0.000 2.167 18 K HA -0.086 4.238 4.320 0.006 0.000 0.203 18 K C 1.735 178.323 176.600 -0.020 0.000 1.052 18 K CA 0.814 57.100 56.287 -0.002 0.000 0.956 18 K CB -0.055 32.441 32.500 -0.007 0.000 0.735 18 K HN 0.324 nan 8.250 nan 0.000 0.451 19 E N -0.043 120.128 120.200 -0.047 0.000 2.463 19 E HA -0.104 4.249 4.350 0.006 0.000 0.201 19 E C 0.904 177.466 176.600 -0.064 0.000 1.045 19 E CA 0.581 56.940 56.400 -0.069 0.000 0.872 19 E CB -0.003 29.627 29.700 -0.117 0.000 0.797 19 E HN 0.529 nan 8.360 nan 0.000 0.538 20 G N 1.481 110.257 108.800 -0.040 0.000 2.175 20 G HA2 -0.275 3.688 3.960 0.006 0.000 0.244 20 G HA3 -0.275 3.688 3.960 0.006 0.000 0.244 20 G C 0.107 174.971 174.900 -0.060 0.000 0.982 20 G CA -0.346 44.735 45.100 -0.031 0.000 0.641 20 G HN 0.064 nan 8.290 nan 0.000 0.527 21 R N 0.395 120.849 120.500 -0.077 0.000 2.513 21 R HA 0.324 4.667 4.340 0.006 0.000 0.333 21 R C 1.525 177.849 176.300 0.040 0.000 0.925 21 R CA 1.432 57.475 56.100 -0.095 0.000 1.072 21 R CB -0.154 30.026 30.300 -0.199 0.000 0.914 21 R HN 1.529 nan 8.270 nan 0.000 0.408 22 G N 2.413 111.120 108.800 -0.155 0.000 2.176 22 G HA2 -0.261 3.702 3.960 0.006 0.000 0.232 22 G HA3 -0.261 3.702 3.960 0.006 0.000 0.232 22 G C 0.070 174.979 174.900 0.014 0.000 0.986 22 G CA -0.134 44.907 45.100 -0.098 0.000 0.643 22 G HN 0.553 nan 8.290 nan 0.000 0.522 23 Q N -0.574 119.227 119.800 0.002 0.000 2.297 23 Q HA 0.626 4.969 4.340 0.006 0.000 0.269 23 Q C 0.755 176.889 176.000 0.224 0.000 1.051 23 Q CA -0.118 55.762 55.803 0.129 0.000 0.869 23 Q CB 1.951 30.733 28.738 0.073 0.000 1.346 23 Q HN 1.599 nan 8.270 nan 0.000 0.457 24 G N 0.642 109.616 108.800 0.291 0.000 2.741 24 G HA2 -0.136 3.827 3.960 0.006 0.000 0.222 24 G HA3 -0.136 3.827 3.960 0.006 0.000 0.222 24 G C -0.984 174.316 174.900 0.666 0.000 1.364 24 G CA -0.081 45.278 45.100 0.432 0.000 0.866 24 G HN 0.995 nan 8.290 nan 0.000 0.555 25 H N -2.119 117.108 119.070 0.262 0.000 2.902 25 H HA 0.755 5.314 4.556 0.006 0.000 0.297 25 H C 1.032 176.470 175.328 0.183 0.000 1.406 25 H CA 0.496 56.689 56.048 0.243 0.000 1.134 25 H CB 0.688 30.540 29.762 0.149 0.000 1.833 25 H HN 2.618 nan 8.280 nan 0.000 0.527 26 G N 0.918 109.790 108.800 0.120 0.000 2.574 26 G HA2 -0.417 3.546 3.960 0.006 0.000 0.286 26 G HA3 -0.417 3.546 3.960 0.006 0.000 0.286 26 G C 0.937 175.889 174.900 0.086 0.000 1.212 26 G CA 1.525 46.651 45.100 0.043 0.000 0.979 26 G HN 1.090 nan 8.290 nan 0.000 0.557 27 K N 0.156 120.585 120.400 0.049 0.000 2.365 27 K HA 0.093 4.416 4.320 0.006 0.000 0.199 27 K C 1.341 177.984 176.600 0.072 0.000 1.045 27 K CA 1.910 58.233 56.287 0.061 0.000 0.962 27 K CB 0.038 32.573 32.500 0.058 0.000 0.759 27 K HN 0.427 nan 8.250 nan 0.000 0.469 28 D N 0.176 120.622 120.400 0.077 0.000 2.348 28 D HA -0.083 4.561 4.640 0.006 0.000 0.211 28 D C -0.184 176.197 176.300 0.136 0.000 0.998 28 D CA 0.256 54.309 54.000 0.088 0.000 0.873 28 D CB -0.030 40.815 40.800 0.074 0.000 0.925 28 D HN 0.219 nan 8.370 nan 0.000 0.524 29 Y N 1.911 122.260 120.300 0.082 0.000 2.442 29 Y HA 0.201 4.754 4.550 0.005 0.000 0.330 29 Y C -0.059 175.880 175.900 0.065 0.000 1.129 29 Y CA -0.132 58.035 58.100 0.113 0.000 1.365 29 Y CB 0.291 38.847 38.460 0.160 0.000 1.233 29 Y HN -0.224 nan 8.280 nan 0.000 0.529 30 I N 9.315 129.449 120.570 -0.728 0.000 2.378 30 I HA 0.340 4.513 4.170 0.006 0.000 0.291 30 I C -2.348 173.230 176.117 -0.898 0.000 0.992 30 I CA -2.409 58.550 61.300 -0.569 0.000 1.154 30 I CB 1.554 39.362 38.000 -0.319 0.000 1.315 30 I HN 0.519 nan 8.210 nan 0.000 0.448 31 P HA -0.081 nan 4.420 nan 0.000 0.269 31 P C 0.186 177.400 177.300 -0.143 0.000 1.215 31 P CA -0.161 62.849 63.100 -0.150 0.000 0.780 31 P CB 0.783 32.480 31.700 -0.004 0.000 0.898 32 W N 3.548 124.772 121.300 -0.128 0.000 2.453 32 W HA 0.044 4.708 4.660 0.006 0.000 0.289 32 W C -0.738 175.707 176.519 -0.124 0.000 1.215 32 W CA 0.814 58.078 57.345 -0.135 0.000 1.297 32 W CB 0.124 29.525 29.460 -0.099 0.000 1.113 32 W HN 0.193 nan 8.180 nan 0.000 0.551 33 L N 1.872 123.065 121.223 -0.049 0.000 2.346 33 L HA 0.332 4.675 4.340 0.006 0.000 0.274 33 L C 0.564 177.317 176.870 -0.196 0.000 1.007 33 L CA -0.461 54.299 54.840 -0.134 0.000 0.818 33 L CB 1.943 44.017 42.059 0.025 0.000 1.284 33 L HN -0.278 nan 8.230 nan 0.000 0.424 34 T N -1.862 112.532 114.554 -0.266 0.000 2.905 34 T HA 0.340 4.694 4.350 0.006 0.000 0.283 34 T C 0.973 175.626 174.700 -0.079 0.000 1.031 34 T CA -0.740 61.121 62.100 -0.399 0.000 1.002 34 T CB 1.652 70.203 68.868 -0.527 0.000 1.200 34 T HN 0.140 nan 8.240 nan 0.000 0.560 35 V N 1.223 121.226 119.914 0.149 0.000 2.568 35 V HA -0.166 3.958 4.120 0.006 0.000 0.253 35 V C 2.728 178.839 176.094 0.029 0.000 1.072 35 V CA 1.917 64.293 62.300 0.126 0.000 1.084 35 V CB -1.155 30.773 31.823 0.175 0.000 0.676 35 V HN 0.834 nan 8.190 nan 0.000 0.469 36 Q N -0.129 119.669 119.800 -0.002 0.000 2.291 36 Q HA -0.165 4.178 4.340 0.006 0.000 0.205 36 Q C 1.484 177.461 176.000 -0.038 0.000 0.970 36 Q CA 1.058 56.845 55.803 -0.027 0.000 0.876 36 Q CB -0.128 28.582 28.738 -0.047 0.000 0.935 36 Q HN 0.588 nan 8.270 nan 0.000 0.455 37 E N -0.127 120.044 120.200 -0.048 0.000 2.311 37 E HA 0.093 4.447 4.350 0.006 0.000 0.198 37 E C -1.025 175.564 176.600 -0.018 0.000 1.115 37 E CA -0.099 56.276 56.400 -0.042 0.000 1.140 37 E CB 0.623 30.285 29.700 -0.062 0.000 1.204 37 E HN -0.019 nan 8.360 nan 0.000 0.446 38 V N 2.718 122.624 119.914 -0.014 0.000 2.461 38 V HA 0.292 4.415 4.120 0.006 0.000 0.275 38 V C -2.048 174.042 176.094 -0.008 0.000 1.047 38 V CA -1.717 60.578 62.300 -0.009 0.000 0.955 38 V CB 0.891 32.703 31.823 -0.018 0.000 0.988 38 V HN 0.225 nan 8.190 nan 0.000 0.471 39 P HA 0.528 nan 4.420 nan 0.000 0.287 39 P C -0.174 177.128 177.300 0.003 0.000 1.279 39 P CA 0.395 63.496 63.100 0.003 0.000 0.867 39 P CB 1.761 33.467 31.700 0.010 0.000 1.127 40 S N 1.527 117.229 115.700 0.003 0.000 3.109 40 S HA -0.222 4.251 4.470 0.006 0.000 0.632 40 S C 1.249 175.849 174.600 -0.000 0.000 2.927 40 S CA 0.973 59.175 58.200 0.004 0.000 3.233 40 S CB -2.581 60.625 63.200 0.010 0.000 0.325 40 S HN 0.496 nan 8.310 nan 0.000 1.720 41 S N 1.570 117.272 115.700 0.002 0.000 2.481 41 S HA 0.278 4.751 4.470 0.006 0.000 0.231 41 S C 1.425 176.021 174.600 -0.006 0.000 0.996 41 S CA 0.498 58.697 58.200 -0.001 0.000 0.942 41 S CB -1.029 62.174 63.200 0.005 0.000 0.768 41 S HN 1.459 nan 8.310 nan 0.000 0.520 42 G N 2.505 111.305 108.800 -0.000 0.000 2.101 42 G HA2 -0.018 3.945 3.960 0.006 0.000 0.262 42 G HA3 -0.018 3.945 3.960 0.006 0.000 0.262 42 G C -0.091 174.791 174.900 -0.030 0.000 1.041 42 G CA 0.011 45.111 45.100 -0.000 0.000 1.002 42 G HN 0.388 nan 8.290 nan 0.000 0.403 43 R N 2.013 122.481 120.500 -0.053 0.000 2.438 43 R HA 0.362 4.705 4.340 0.006 0.000 0.287 43 R C 0.637 176.788 176.300 -0.250 0.000 1.077 43 R CA -0.130 55.876 56.100 -0.155 0.000 1.034 43 R CB 0.481 30.673 30.300 -0.181 0.000 0.993 43 R HN 0.564 nan 8.270 nan 0.000 0.459 44 S N 3.089 118.610 115.700 -0.299 0.000 2.690 44 S HA 0.489 4.962 4.470 0.006 0.000 0.291 44 S C -0.769 173.543 174.600 -0.481 0.000 1.138 44 S CA -0.878 57.176 58.200 -0.244 0.000 1.013 44 S CB 1.575 64.722 63.200 -0.089 0.000 1.053 44 S HN 0.676 nan 8.310 nan 0.000 0.539 45 H N 0.367 119.407 119.070 -0.049 0.000 2.894 45 H HA 0.444 5.003 4.556 0.005 0.000 0.367 45 H C -0.806 174.452 175.328 -0.116 0.000 1.144 45 H CA -0.704 55.297 56.048 -0.078 0.000 1.180 45 H CB 1.757 31.439 29.762 -0.134 0.000 1.758 45 H HN 0.551 nan 8.280 nan 0.000 0.541 46 R N 2.668 123.173 120.500 0.008 0.000 2.310 46 R HA 0.378 4.721 4.340 0.006 0.000 0.316 46 R C -0.639 175.626 176.300 -0.058 0.000 1.004 46 R CA -0.711 55.315 56.100 -0.124 0.000 0.900 46 R CB 1.028 31.240 30.300 -0.147 0.000 1.152 46 R HN 0.327 nan 8.270 nan 0.000 0.513 47 I N 2.985 123.486 120.570 -0.114 0.000 2.441 47 I HA 0.216 4.389 4.170 0.006 0.000 0.295 47 I C 0.034 176.167 176.117 0.026 0.000 0.994 47 I CA -1.408 59.856 61.300 -0.059 0.000 1.144 47 I CB 1.003 38.962 38.000 -0.069 0.000 1.314 47 I HN 0.474 nan 8.210 nan 0.000 0.445 48 Y N 4.485 124.727 120.300 -0.096 0.000 2.326 48 Y HA 0.345 4.899 4.550 0.006 0.000 0.333 48 Y C 0.445 176.493 175.900 0.246 0.000 1.240 48 Y CA 0.245 58.364 58.100 0.032 0.000 1.365 48 Y CB 1.124 39.461 38.460 -0.204 0.000 1.289 48 Y HN 0.619 nan 8.280 nan 0.000 0.548 49 S N 4.295 119.740 115.700 -0.425 0.000 2.561 49 S HA 0.310 4.784 4.470 0.006 0.000 0.303 49 S C 0.183 174.582 174.600 -0.335 0.000 1.110 49 S CA -0.595 57.521 58.200 -0.141 0.000 1.034 49 S CB 0.453 63.735 63.200 0.136 0.000 1.010 49 S HN 0.960 nan 8.310 nan 0.000 0.482 50 H N 3.431 122.414 119.070 -0.144 0.000 2.357 50 H HA -0.020 4.540 4.556 0.006 0.000 0.301 50 H C 1.557 176.877 175.328 -0.014 0.000 1.082 50 H CA 1.364 57.422 56.048 0.017 0.000 1.342 50 H CB 0.264 30.091 29.762 0.108 0.000 1.389 50 H HN 0.590 nan 8.280 nan 0.000 0.511 51 K N 0.179 120.642 120.400 0.105 0.000 2.032 51 K HA -0.114 4.210 4.320 0.006 0.000 0.209 51 K C 2.399 179.038 176.600 0.065 0.000 1.048 51 K CA 2.007 58.329 56.287 0.059 0.000 0.927 51 K CB -0.109 32.397 32.500 0.011 0.000 0.712 51 K HN 0.364 nan 8.250 nan 0.000 0.441 52 T N -3.399 111.209 114.554 0.090 0.000 3.051 52 T HA 0.158 4.512 4.350 0.006 0.000 0.255 52 T C 1.480 176.209 174.700 0.048 0.000 1.085 52 T CA 0.521 62.687 62.100 0.109 0.000 1.109 52 T CB 0.359 69.372 68.868 0.241 0.000 0.921 52 T HN 0.360 nan 8.240 nan 0.000 0.488 53 G N 2.484 111.256 108.800 -0.047 0.000 2.143 53 G HA2 -0.278 3.685 3.960 0.006 0.000 0.248 53 G HA3 -0.278 3.685 3.960 0.006 0.000 0.248 53 G C 0.071 174.979 174.900 0.013 0.000 0.991 53 G CA 0.394 45.478 45.100 -0.028 0.000 0.689 53 G HN 1.028 nan 8.290 nan 0.000 0.522 54 R N -1.829 118.627 120.500 -0.072 0.000 2.905 54 R HA 0.832 5.175 4.340 0.006 0.000 0.260 54 R C -0.761 175.567 176.300 0.046 0.000 1.086 54 R CA -0.674 55.446 56.100 0.034 0.000 0.978 54 R CB 1.839 32.137 30.300 -0.003 0.000 1.215 54 R HN 0.598 nan 8.270 nan 0.000 0.480 55 V N 1.963 121.932 119.914 0.091 0.000 2.407 55 V HA 0.321 4.444 4.120 0.006 0.000 0.278 55 V C -0.616 175.425 176.094 -0.088 0.000 1.037 55 V CA -0.275 62.075 62.300 0.082 0.000 0.900 55 V CB 0.758 32.623 31.823 0.070 0.000 0.983 55 V HN 0.704 nan 8.190 nan 0.000 0.459 56 H N 5.122 124.080 119.070 -0.186 0.000 2.483 56 H HA 0.441 5.000 4.556 0.005 0.000 0.338 56 H C -1.102 174.038 175.328 -0.314 0.000 1.152 56 H CA -0.526 55.409 56.048 -0.188 0.000 1.264 56 H CB 1.337 30.891 29.762 -0.346 0.000 1.510 56 H HN 0.762 nan 8.280 nan 0.000 0.530 57 H N 1.972 121.058 119.070 0.027 0.000 2.597 57 H HA 0.283 4.842 4.556 0.005 0.000 0.303 57 H C -0.358 174.964 175.328 -0.012 0.000 1.057 57 H CA -0.391 55.656 56.048 -0.001 0.000 1.261 57 H CB 0.473 30.233 29.762 -0.003 0.000 1.397 57 H HN 0.231 nan 8.280 nan 0.000 0.461 58 L N 3.908 125.171 121.223 0.066 0.000 2.329 58 L HA 0.314 4.658 4.340 0.006 0.000 0.279 58 L C 0.545 177.469 176.870 0.090 0.000 1.014 58 L CA -0.497 54.387 54.840 0.073 0.000 0.814 58 L CB 1.871 43.982 42.059 0.087 0.000 1.257 58 L HN 0.595 nan 8.230 nan 0.000 0.424 59 L N 1.658 122.921 121.223 0.067 0.000 2.640 59 L HA 0.226 4.570 4.340 0.006 0.000 0.230 59 L C 0.394 177.298 176.870 0.057 0.000 1.123 59 L CA 0.129 54.998 54.840 0.048 0.000 0.900 59 L CB -0.055 42.024 42.059 0.032 0.000 1.146 59 L HN 0.787 nan 8.230 nan 0.000 0.484 60 S N -3.689 112.077 115.700 0.110 0.000 2.588 60 S HA 0.275 4.748 4.470 0.006 0.000 0.269 60 S C -0.206 174.502 174.600 0.179 0.000 1.157 60 S CA -0.828 57.440 58.200 0.113 0.000 0.824 60 S CB 1.589 64.842 63.200 0.089 0.000 1.126 60 S HN -0.086 nan 8.310 nan 0.000 0.464 61 D N 0.382 120.876 120.400 0.156 0.000 2.178 61 D HA -0.030 4.614 4.640 0.006 0.000 0.202 61 D C 1.745 178.074 176.300 0.048 0.000 0.974 61 D CA 0.727 54.792 54.000 0.109 0.000 0.841 61 D CB -0.275 40.579 40.800 0.091 0.000 0.953 61 D HN 0.309 nan 8.370 nan 0.000 0.478 62 L N 1.316 122.590 121.223 0.086 0.000 2.046 62 L HA -0.125 4.218 4.340 0.006 0.000 0.208 62 L C 1.961 178.923 176.870 0.154 0.000 1.077 62 L CA 1.707 56.606 54.840 0.099 0.000 0.747 62 L CB -0.549 41.573 42.059 0.106 0.000 0.896 62 L HN -0.020 nan 8.230 nan 0.000 0.432 63 E N -0.882 119.437 120.200 0.199 0.000 2.106 63 E HA -0.225 4.128 4.350 0.006 0.000 0.192 63 E C 2.277 179.087 176.600 0.350 0.000 0.984 63 E CA 0.895 57.503 56.400 0.346 0.000 0.806 63 E CB -0.198 29.655 29.700 0.254 0.000 0.750 63 E HN 0.454 nan 8.360 nan 0.000 0.458 64 L N 0.734 122.045 121.223 0.147 0.000 2.017 64 L HA -0.205 4.138 4.340 0.006 0.000 0.208 64 L C 2.430 179.325 176.870 0.041 0.000 1.073 64 L CA 1.479 56.318 54.840 -0.002 0.000 0.745 64 L CB -0.406 41.376 42.059 -0.462 0.000 0.894 64 L HN 0.128 nan 8.230 nan 0.000 0.432 65 A N -0.721 122.099 122.820 0.001 0.000 1.940 65 A HA -0.181 4.142 4.320 0.006 0.000 0.219 65 A C 2.165 179.743 177.584 -0.010 0.000 1.176 65 A CA 1.966 53.992 52.037 -0.018 0.000 0.631 65 A CB -0.830 18.163 19.000 -0.012 0.000 0.814 65 A HN 0.360 nan 8.150 nan 0.000 0.446 66 V N -1.337 118.613 119.914 0.060 0.000 2.427 66 V HA -0.195 3.928 4.120 0.006 0.000 0.248 66 V C 2.240 178.216 176.094 -0.197 0.000 1.051 66 V CA 1.879 64.172 62.300 -0.012 0.000 1.048 66 V CB -0.957 30.929 31.823 0.104 0.000 0.666 66 V HN 0.638 nan 8.190 nan 0.000 0.456 67 F N 0.747 120.556 119.950 -0.234 0.000 2.102 67 F HA -0.179 4.351 4.527 0.005 0.000 0.298 67 F C 2.042 177.728 175.800 -0.191 0.000 1.105 67 F CA 1.672 59.516 58.000 -0.260 0.000 1.239 67 F CB -0.329 38.669 39.000 -0.004 0.000 0.991 67 F HN 0.027 nan 8.300 nan 0.000 0.474 68 L N -0.496 120.599 121.223 -0.214 0.000 2.042 68 L HA -0.261 4.082 4.340 0.006 0.000 0.210 68 L C 2.516 179.201 176.870 -0.308 0.000 1.076 68 L CA 1.574 56.244 54.840 -0.284 0.000 0.749 68 L CB -1.074 40.901 42.059 -0.139 0.000 0.893 68 L HN 0.115 nan 8.230 nan 0.000 0.432 69 S N 0.042 115.599 115.700 -0.238 0.000 2.382 69 S HA -0.109 4.365 4.470 0.006 0.000 0.228 69 S C 1.985 176.551 174.600 -0.056 0.000 1.027 69 S CA 1.107 59.237 58.200 -0.116 0.000 0.991 69 S CB -0.253 62.915 63.200 -0.053 0.000 0.823 69 S HN 0.287 nan 8.310 nan 0.000 0.469 70 L N 0.992 122.077 121.223 -0.230 0.000 2.027 70 L HA -0.103 4.240 4.340 0.006 0.000 0.206 70 L C 2.745 179.438 176.870 -0.295 0.000 1.074 70 L CA 1.386 56.079 54.840 -0.246 0.000 0.745 70 L CB -0.543 41.282 42.059 -0.390 0.000 0.898 70 L HN 0.251 nan 8.230 nan 0.000 0.433 71 E N 0.107 119.992 120.200 -0.526 0.000 2.153 71 E HA -0.271 4.082 4.350 0.006 0.000 0.194 71 E C 1.940 178.404 176.600 -0.226 0.000 0.988 71 E CA 1.366 57.483 56.400 -0.472 0.000 0.811 71 E CB -0.328 28.942 29.700 -0.717 0.000 0.746 71 E HN 0.521 nan 8.360 nan 0.000 0.466 72 W N 1.417 122.525 121.300 -0.319 0.000 2.381 72 W HA -0.044 4.619 4.660 0.005 0.000 0.301 72 W C -0.148 176.291 176.519 -0.133 0.000 1.205 72 W CA 0.719 57.928 57.345 -0.226 0.000 1.285 72 W CB -0.127 29.189 29.460 -0.240 0.000 1.133 72 W HN -0.109 nan 8.180 nan 0.000 0.521 73 E N 1.737 121.826 120.200 -0.185 0.000 2.493 73 E HA -0.060 4.293 4.350 0.006 0.000 0.255 73 E C 1.523 177.948 176.600 -0.291 0.000 0.999 73 E CA 0.719 56.965 56.400 -0.257 0.000 0.934 73 E CB 1.262 30.943 29.700 -0.032 0.000 0.940 73 E HN 0.146 nan 8.360 nan 0.000 0.473 74 S N 1.899 117.391 115.700 -0.348 0.000 2.402 74 S HA -0.165 4.308 4.470 0.006 0.000 0.229 74 S C 1.792 176.308 174.600 -0.139 0.000 1.021 74 S CA 1.184 59.234 58.200 -0.250 0.000 0.974 74 S CB -0.072 62.976 63.200 -0.253 0.000 0.800 74 S HN 0.530 nan 8.310 nan 0.000 0.484 75 S N 1.148 116.784 115.700 -0.106 0.000 2.453 75 S HA 0.076 4.549 4.470 0.006 0.000 0.231 75 S C 0.718 175.314 174.600 -0.006 0.000 1.005 75 S CA -0.011 58.162 58.200 -0.046 0.000 0.949 75 S CB -0.679 62.502 63.200 -0.031 0.000 0.774 75 S HN 0.270 nan 8.310 nan 0.000 0.510 76 V N 2.444 122.347 119.914 -0.018 0.000 2.555 76 V HA 0.225 4.349 4.120 0.006 0.000 0.286 76 V C 1.018 177.095 176.094 -0.028 0.000 1.044 76 V CA -0.027 62.268 62.300 -0.008 0.000 1.026 76 V CB 1.053 32.852 31.823 -0.040 0.000 0.981 76 V HN 0.411 nan 8.190 nan 0.000 0.480 77 L N 2.004 123.220 121.223 -0.012 0.000 2.467 77 L HA 0.414 4.757 4.340 0.006 0.000 0.213 77 L C 0.377 177.253 176.870 0.011 0.000 1.053 77 L CA 0.509 55.350 54.840 0.001 0.000 0.847 77 L CB 0.381 42.452 42.059 0.020 0.000 1.075 77 L HN 0.607 nan 8.230 nan 0.000 0.479 78 D N -0.653 119.747 120.400 0.000 0.000 2.661 78 D HA 0.526 5.169 4.640 0.006 0.000 0.228 78 D C -1.247 175.048 176.300 -0.008 0.000 1.183 78 D CA -0.342 53.674 54.000 0.026 0.000 0.844 78 D CB 2.659 43.492 40.800 0.054 0.000 1.555 78 D HN -0.118 nan 8.370 nan 0.000 0.453 79 I N 2.346 122.962 120.570 0.076 0.000 2.503 79 I HA 0.343 4.516 4.170 0.006 0.000 0.282 79 I C -0.267 175.952 176.117 0.170 0.000 1.059 79 I CA -0.563 60.809 61.300 0.119 0.000 1.081 79 I CB 1.627 39.741 38.000 0.190 0.000 1.210 79 I HN 0.033 nan 8.210 nan 0.000 0.450 80 R N 5.752 126.224 120.500 -0.047 0.000 2.287 80 R HA 0.237 4.580 4.340 0.006 0.000 0.316 80 R C -0.164 176.139 176.300 0.005 0.000 1.050 80 R CA -0.648 55.211 56.100 -0.402 0.000 0.983 80 R CB 1.191 30.988 30.300 -0.839 0.000 1.140 80 R HN 0.533 nan 8.270 nan 0.000 0.528 81 E N 3.544 123.891 120.200 0.246 0.000 2.349 81 E HA -0.009 4.344 4.350 0.006 0.000 0.262 81 E C -0.398 176.360 176.600 0.263 0.000 1.088 81 E CA -0.446 56.057 56.400 0.172 0.000 0.899 81 E CB 0.696 30.470 29.700 0.123 0.000 1.044 81 E HN 0.276 nan 8.360 nan 0.000 0.420 82 Q N 0.092 119.949 119.800 0.095 0.000 2.439 82 Q HA -0.239 4.104 4.340 0.006 0.000 0.325 82 Q C -0.787 175.428 176.000 0.359 0.000 1.372 82 Q CA 0.735 56.653 55.803 0.191 0.000 0.909 82 Q CB -2.723 26.120 28.738 0.175 0.000 1.167 82 Q HN 0.564 nan 8.270 nan 0.000 0.418 83 F N 2.912 122.991 119.950 0.215 0.000 2.472 83 F HA 0.290 4.821 4.527 0.005 0.000 0.364 83 F C -1.647 174.239 175.800 0.143 0.000 1.090 83 F CA -2.043 56.118 58.000 0.268 0.000 1.188 83 F CB 0.903 40.050 39.000 0.246 0.000 1.105 83 F HN -0.030 nan 8.300 nan 0.000 0.536 84 P HA 0.112 nan 4.420 nan 0.000 0.276 84 P C -1.124 175.908 177.300 -0.447 0.000 1.230 84 P CA -0.008 62.762 63.100 -0.550 0.000 0.776 84 P CB 1.109 32.322 31.700 -0.811 0.000 0.888 85 L N 3.806 124.734 121.223 -0.492 0.000 2.275 85 L HA 0.285 4.628 4.340 0.006 0.000 0.288 85 L C 0.868 177.414 176.870 -0.540 0.000 1.046 85 L CA -1.407 52.988 54.840 -0.741 0.000 0.805 85 L CB 0.905 42.267 42.059 -1.162 0.000 1.193 85 L HN 0.269 nan 8.230 nan 0.000 0.426 86 L N 7.481 128.538 121.223 -0.276 0.000 2.700 86 L HA 0.016 4.360 4.340 0.006 0.000 0.276 86 L C -1.556 175.237 176.870 -0.127 0.000 1.200 86 L CA -0.372 54.395 54.840 -0.122 0.000 0.951 86 L CB 0.307 42.391 42.059 0.041 0.000 1.226 86 L HN 0.372 nan 8.230 nan 0.000 0.489 87 P HA -0.213 nan 4.420 nan 0.000 0.216 87 P C 1.577 178.813 177.300 -0.107 0.000 1.157 87 P CA 2.048 65.067 63.100 -0.135 0.000 0.880 87 P CB 0.095 31.707 31.700 -0.147 0.000 0.791 88 S N -1.064 114.589 115.700 -0.079 0.000 2.368 88 S HA -0.206 4.267 4.470 0.006 0.000 0.225 88 S C 1.703 176.282 174.600 -0.036 0.000 1.030 88 S CA 1.703 59.864 58.200 -0.064 0.000 0.999 88 S CB -1.485 61.685 63.200 -0.049 0.000 0.844 88 S HN 0.070 nan 8.310 nan 0.000 0.459 89 D N 2.153 122.556 120.400 0.005 0.000 2.097 89 D HA -0.063 4.580 4.640 0.006 0.000 0.195 89 D C 2.503 178.841 176.300 0.063 0.000 0.989 89 D CA 2.144 56.170 54.000 0.045 0.000 0.827 89 D CB -1.017 39.873 40.800 0.149 0.000 0.966 89 D HN 0.737 nan 8.370 nan 0.000 0.456 90 T N -1.105 113.490 114.554 0.068 0.000 2.833 90 T HA -0.087 4.267 4.350 0.006 0.000 0.269 90 T C 1.980 176.792 174.700 0.188 0.000 1.054 90 T CA 0.759 62.923 62.100 0.106 0.000 1.135 90 T CB -0.152 68.793 68.868 0.128 0.000 0.869 90 T HN 0.078 nan 8.240 nan 0.000 0.466 91 R N 0.685 121.197 120.500 0.020 0.000 2.075 91 R HA -0.010 4.333 4.340 0.006 0.000 0.232 91 R C 2.780 179.075 176.300 -0.008 0.000 1.126 91 R CA 1.410 57.465 56.100 -0.075 0.000 0.963 91 R CB -0.384 29.794 30.300 -0.203 0.000 0.858 91 R HN 0.344 nan 8.270 nan 0.000 0.435 92 Q N 1.242 121.032 119.800 -0.017 0.000 2.050 92 Q HA -0.105 4.239 4.340 0.006 0.000 0.202 92 Q C 1.833 177.828 176.000 -0.007 0.000 0.980 92 Q CA 1.662 57.454 55.803 -0.018 0.000 0.840 92 Q CB -0.177 28.545 28.738 -0.027 0.000 0.898 92 Q HN 0.349 nan 8.270 nan 0.000 0.424 93 I N 0.010 120.583 120.570 0.004 0.000 2.286 93 I HA -0.259 3.914 4.170 0.006 0.000 0.248 93 I C 2.190 178.309 176.117 0.002 0.000 1.115 93 I CA 0.948 62.244 61.300 -0.007 0.000 1.392 93 I CB -0.502 37.489 38.000 -0.015 0.000 1.065 93 I HN 0.267 nan 8.210 nan 0.000 0.418 94 A N 1.045 123.890 122.820 0.041 0.000 1.902 94 A HA -0.167 4.156 4.320 0.006 0.000 0.217 94 A C 2.309 179.905 177.584 0.021 0.000 1.181 94 A CA 1.483 53.548 52.037 0.046 0.000 0.623 94 A CB -0.752 18.330 19.000 0.138 0.000 0.818 94 A HN 0.350 nan 8.150 nan 0.000 0.443 95 I N -0.004 120.574 120.570 0.014 0.000 2.113 95 I HA -0.244 3.929 4.170 0.006 0.000 0.238 95 I C 1.705 177.818 176.117 -0.006 0.000 1.070 95 I CA 1.658 62.957 61.300 -0.001 0.000 1.332 95 I CB -0.504 37.489 38.000 -0.011 0.000 1.044 95 I HN 0.223 nan 8.210 nan 0.000 0.402 96 D N 0.243 120.636 120.400 -0.011 0.000 2.311 96 D HA -0.135 4.508 4.640 0.006 0.000 0.212 96 D C 2.140 178.431 176.300 -0.015 0.000 0.972 96 D CA 1.540 55.531 54.000 -0.016 0.000 0.887 96 D CB -0.113 40.674 40.800 -0.022 0.000 0.915 96 D HN 0.408 nan 8.370 nan 0.000 0.497 97 S N -1.941 113.751 115.700 -0.013 0.000 2.505 97 S HA 0.324 4.797 4.470 0.006 0.000 0.216 97 S C 1.734 176.329 174.600 -0.009 0.000 1.018 97 S CA 0.415 58.606 58.200 -0.014 0.000 0.911 97 S CB 0.780 63.968 63.200 -0.021 0.000 0.818 97 S HN 0.235 nan 8.310 nan 0.000 0.497 98 G N 1.380 110.177 108.800 -0.005 0.000 2.137 98 G HA2 -0.205 3.758 3.960 0.006 0.000 0.237 98 G HA3 -0.205 3.758 3.960 0.006 0.000 0.237 98 G C -0.128 174.772 174.900 -0.000 0.000 1.002 98 G CA 0.239 45.338 45.100 -0.002 0.000 0.702 98 G HN 0.586 nan 8.290 nan 0.000 0.515 99 I N 0.389 120.959 120.570 -0.001 0.000 2.359 99 I HA 0.280 4.454 4.170 0.006 0.000 0.294 99 I C 0.694 176.816 176.117 0.009 0.000 0.987 99 I CA -0.811 60.487 61.300 -0.004 0.000 1.225 99 I CB 1.336 39.325 38.000 -0.019 0.000 1.366 99 I HN -0.060 nan 8.210 nan 0.000 0.466 100 K N 4.963 125.368 120.400 0.009 0.000 2.382 100 K HA 0.051 4.374 4.320 0.006 0.000 0.286 100 K C -0.137 176.484 176.600 0.034 0.000 1.062 100 K CA -0.094 56.209 56.287 0.027 0.000 1.000 100 K CB -0.005 32.506 32.500 0.018 0.000 0.954 100 K HN 0.450 nan 8.250 nan 0.000 0.470 101 H N 3.991 123.044 119.070 -0.028 0.000 2.928 101 H HA 0.026 4.585 4.556 0.005 0.000 0.338 101 H C -2.155 173.155 175.328 -0.030 0.000 1.047 101 H CA -1.048 54.978 56.048 -0.037 0.000 1.435 101 H CB 0.538 30.273 29.762 -0.045 0.000 1.428 101 H HN 0.330 nan 8.280 nan 0.000 0.590 102 P HA -0.094 nan 4.420 nan 0.000 0.259 102 P C -1.114 176.254 177.300 0.113 0.000 1.163 102 P CA 0.546 63.624 63.100 -0.036 0.000 0.760 102 P CB 0.389 32.010 31.700 -0.132 0.000 0.762 103 V N 4.781 124.735 119.914 0.067 0.000 2.925 103 V HA 0.529 4.652 4.120 0.006 0.000 0.311 103 V C -0.077 176.040 176.094 0.040 0.000 1.104 103 V CA -0.585 61.754 62.300 0.064 0.000 0.954 103 V CB 2.581 34.434 31.823 0.049 0.000 1.022 103 V HN 0.304 nan 8.190 nan 0.000 0.427 104 I N 2.961 123.553 120.570 0.036 0.000 2.531 104 I HA 0.504 4.677 4.170 0.006 0.000 0.283 104 I C 0.040 176.169 176.117 0.020 0.000 1.083 104 I CA -0.635 60.681 61.300 0.026 0.000 1.071 104 I CB 1.706 39.723 38.000 0.029 0.000 1.210 104 I HN 0.718 nan 8.210 nan 0.000 0.450 105 R N 3.927 124.436 120.500 0.015 0.000 3.332 105 R HA -0.200 4.143 4.340 0.006 0.000 0.263 105 R C 1.026 177.331 176.300 0.009 0.000 1.053 105 R CA 0.577 56.683 56.100 0.010 0.000 0.705 105 R CB -1.861 28.444 30.300 0.008 0.000 1.166 105 R HN 1.184 nan 8.270 nan 0.000 0.427 106 G N -1.462 107.344 108.800 0.010 0.000 2.302 106 G HA2 -0.382 3.582 3.960 0.006 0.000 0.263 106 G HA3 -0.382 3.582 3.960 0.006 0.000 0.263 106 G C 0.298 175.201 174.900 0.005 0.000 0.995 106 G CA 0.280 45.384 45.100 0.006 0.000 0.622 106 G HN 0.346 nan 8.290 nan 0.000 0.538 107 V N 2.019 121.939 119.914 0.011 0.000 2.432 107 V HA 0.397 4.521 4.120 0.006 0.000 0.271 107 V C 0.121 176.228 176.094 0.023 0.000 1.046 107 V CA -0.958 61.349 62.300 0.011 0.000 0.945 107 V CB 1.418 33.251 31.823 0.016 0.000 0.992 107 V HN 0.228 nan 8.190 nan 0.000 0.471 108 D N 3.892 124.296 120.400 0.006 0.000 2.425 108 D HA 0.187 4.830 4.640 0.006 0.000 0.247 108 D C 0.311 176.647 176.300 0.061 0.000 1.147 108 D CA 0.064 54.082 54.000 0.031 0.000 0.879 108 D CB 0.705 41.442 40.800 -0.104 0.000 1.179 108 D HN 0.440 nan 8.370 nan 0.000 0.456 109 Q N 0.691 120.569 119.800 0.129 0.000 2.227 109 Q HA 0.347 4.691 4.340 0.006 0.000 0.245 109 Q C -0.376 175.687 176.000 0.105 0.000 0.926 109 Q CA -0.736 55.131 55.803 0.107 0.000 0.895 109 Q CB 1.568 30.357 28.738 0.085 0.000 1.230 109 Q HN 0.172 nan 8.270 nan 0.000 0.450 110 V N 3.175 123.105 119.914 0.027 0.000 2.432 110 V HA 0.206 4.329 4.120 0.006 0.000 0.271 110 V C 0.549 176.510 176.094 -0.222 0.000 1.046 110 V CA -0.069 62.126 62.300 -0.175 0.000 0.945 110 V CB 0.559 32.101 31.823 -0.468 0.000 0.992 110 V HN 0.673 nan 8.190 nan 0.000 0.471 111 M N 4.122 123.572 119.600 -0.250 0.000 2.247 111 M HA 0.473 4.956 4.480 0.006 0.000 0.326 111 M C 0.146 176.282 176.300 -0.273 0.000 1.134 111 M CA 0.172 55.334 55.300 -0.230 0.000 1.136 111 M CB 1.572 34.017 32.600 -0.257 0.000 1.454 111 M HN 0.774 nan 8.290 nan 0.000 0.467 112 S N -0.145 115.488 115.700 -0.111 0.000 2.536 112 S HA 0.530 5.003 4.470 0.006 0.000 0.271 112 S C -0.864 173.819 174.600 0.138 0.000 1.134 112 S CA -0.999 57.197 58.200 -0.006 0.000 0.897 112 S CB 1.722 64.946 63.200 0.040 0.000 1.094 112 S HN 0.599 nan 8.310 nan 0.000 0.473 113 T N 2.576 117.300 114.554 0.283 0.000 2.837 113 T HA 0.297 4.651 4.350 0.006 0.000 0.285 113 T C 0.457 175.272 174.700 0.192 0.000 0.984 113 T CA -0.416 61.889 62.100 0.341 0.000 1.049 113 T CB 1.038 70.230 68.868 0.540 0.000 0.947 113 T HN 0.639 nan 8.240 nan 0.000 0.472 114 D N 1.570 122.023 120.400 0.088 0.000 2.133 114 D HA -0.036 4.608 4.640 0.006 0.000 0.195 114 D C 0.003 176.023 176.300 -0.466 0.000 0.997 114 D CA 1.646 55.540 54.000 -0.177 0.000 0.840 114 D CB 0.048 40.772 40.800 -0.128 0.000 0.947 114 D HN 0.489 nan 8.370 nan 0.000 0.452 115 F N -0.623 119.361 119.950 0.056 0.000 2.588 115 F HA 0.321 4.851 4.527 0.005 0.000 0.314 115 F C -0.542 175.137 175.800 -0.202 0.000 1.134 115 F CA -0.944 57.043 58.000 -0.022 0.000 0.961 115 F CB 2.257 41.236 39.000 -0.036 0.000 1.239 115 F HN -0.289 nan 8.300 nan 0.000 0.448 116 L N 5.540 126.713 121.223 -0.084 0.000 2.316 116 L HA 0.743 5.087 4.340 0.006 0.000 0.280 116 L C -1.507 175.134 176.870 -0.382 0.000 1.006 116 L CA -0.666 53.925 54.840 -0.416 0.000 0.836 116 L CB 1.346 42.988 42.059 -0.695 0.000 1.221 116 L HN 0.556 nan 8.230 nan 0.000 0.418 117 V N 5.179 124.742 119.914 -0.585 0.000 2.680 117 V HA 0.606 4.730 4.120 0.006 0.000 0.309 117 V C -0.661 175.141 176.094 -0.487 0.000 1.052 117 V CA -0.554 61.411 62.300 -0.559 0.000 0.908 117 V CB 2.294 33.714 31.823 -0.672 0.000 1.001 117 V HN 0.757 nan 8.190 nan 0.000 0.431 118 D N 4.508 124.770 120.400 -0.229 0.000 2.181 118 D HA 0.557 5.200 4.640 0.006 0.000 0.248 118 D C -0.968 175.329 176.300 -0.004 0.000 1.020 118 D CA -0.069 53.880 54.000 -0.084 0.000 0.891 118 D CB 1.965 42.747 40.800 -0.030 0.000 1.187 118 D HN 0.747 nan 8.370 nan 0.000 0.443 119 C N 0.561 119.907 119.300 0.077 0.000 2.779 119 C HA 0.272 4.736 4.460 0.006 0.000 0.314 119 C C 1.428 176.458 174.990 0.066 0.000 1.231 119 C CA -0.662 58.417 59.018 0.102 0.000 1.652 119 C CB 1.978 29.838 27.740 0.200 0.000 2.198 119 C HN 0.725 nan 8.230 nan 0.000 0.483 120 K N 0.192 120.615 120.400 0.038 0.000 2.323 120 K HA 0.135 4.458 4.320 0.006 0.000 0.197 120 K C -0.017 176.588 176.600 0.009 0.000 1.043 120 K CA 1.321 57.620 56.287 0.020 0.000 0.997 120 K CB 0.108 32.611 32.500 0.005 0.000 0.807 120 K HN 0.742 nan 8.250 nan 0.000 0.497 121 D N -0.392 120.007 120.400 -0.002 0.000 2.825 121 D HA 0.121 4.764 4.640 0.006 0.000 0.294 121 D C 0.358 176.623 176.300 -0.058 0.000 1.651 121 D CA -0.390 53.595 54.000 -0.025 0.000 0.847 121 D CB -0.441 40.340 40.800 -0.032 0.000 1.389 121 D HN 0.172 nan 8.370 nan 0.000 0.426 122 G N 1.073 109.837 108.800 -0.060 0.000 2.588 122 G HA2 0.414 4.378 3.960 0.006 0.000 0.278 122 G HA3 0.414 4.378 3.960 0.006 0.000 0.278 122 G C -1.312 173.433 174.900 -0.259 0.000 1.307 122 G CA -1.061 43.945 45.100 -0.158 0.000 1.016 122 G HN -0.103 nan 8.290 nan 0.000 0.503 123 P HA 0.026 nan 4.420 nan 0.000 0.218 123 P C -0.208 176.836 177.300 -0.427 0.000 1.148 123 P CA 1.024 63.779 63.100 -0.575 0.000 0.822 123 P CB -0.009 31.164 31.700 -0.878 0.000 0.784 124 F N -3.774 116.204 119.950 0.047 0.000 2.547 124 F HA 0.515 5.045 4.527 0.005 0.000 0.316 124 F C 1.049 176.921 175.800 0.120 0.000 1.121 124 F CA -1.286 56.766 58.000 0.087 0.000 0.911 124 F CB 1.167 40.238 39.000 0.118 0.000 1.179 124 F HN -0.451 nan 8.300 nan 0.000 0.443 125 E N 0.488 120.860 120.200 0.287 0.000 2.333 125 E HA -0.100 4.253 4.350 0.006 0.000 0.198 125 E C -0.188 176.535 176.600 0.205 0.000 1.007 125 E CA 1.107 57.627 56.400 0.200 0.000 0.845 125 E CB 0.113 29.885 29.700 0.120 0.000 0.766 125 E HN 0.689 nan 8.360 nan 0.000 0.507 126 Q N -0.847 119.104 119.800 0.252 0.000 2.320 126 Q HA 0.443 4.786 4.340 0.006 0.000 0.272 126 Q C -1.634 174.447 176.000 0.135 0.000 1.023 126 Q CA -0.810 55.058 55.803 0.109 0.000 0.855 126 Q CB 1.139 29.886 28.738 0.015 0.000 1.367 126 Q HN 0.047 nan 8.270 nan 0.000 0.406 127 F N 0.397 120.264 119.950 -0.137 0.000 2.668 127 F HA 0.954 5.484 4.527 0.005 0.000 0.309 127 F C -1.727 173.876 175.800 -0.328 0.000 1.117 127 F CA -0.860 56.986 58.000 -0.257 0.000 0.951 127 F CB 1.002 39.853 39.000 -0.248 0.000 1.323 127 F HN 0.536 nan 8.300 nan 0.000 0.451 128 A N 2.241 124.897 122.820 -0.274 0.000 2.384 128 A HA 0.929 5.252 4.320 0.006 0.000 0.312 128 A C -1.332 176.124 177.584 -0.214 0.000 1.113 128 A CA -0.972 50.788 52.037 -0.461 0.000 0.779 128 A CB 1.359 19.708 19.000 -1.086 0.000 1.307 128 A HN 0.812 nan 8.150 nan 0.000 0.436 129 I N 0.538 120.990 120.570 -0.197 0.000 2.569 129 I HA 0.358 4.531 4.170 0.006 0.000 0.290 129 I C -0.889 175.158 176.117 -0.116 0.000 1.088 129 I CA -0.615 60.513 61.300 -0.286 0.000 1.047 129 I CB 2.391 40.269 38.000 -0.204 0.000 1.237 129 I HN 0.701 nan 8.210 nan 0.000 0.421 130 Q N 5.616 125.255 119.800 -0.268 0.000 2.333 130 Q HA 0.517 4.861 4.340 0.006 0.000 0.268 130 Q C -1.712 174.290 176.000 0.004 0.000 1.007 130 Q CA -0.507 55.300 55.803 0.007 0.000 0.810 130 Q CB 1.897 30.745 28.738 0.183 0.000 1.264 130 Q HN 0.471 nan 8.270 nan 0.000 0.452 131 V N 4.931 124.918 119.914 0.123 0.000 2.439 131 V HA 0.599 4.723 4.120 0.006 0.000 0.282 131 V C -0.256 175.917 176.094 0.132 0.000 1.039 131 V CA -0.459 61.944 62.300 0.172 0.000 0.913 131 V CB 1.296 33.277 31.823 0.262 0.000 0.983 131 V HN 0.751 nan 8.190 nan 0.000 0.460 132 K N 4.680 125.155 120.400 0.124 0.000 2.557 132 K HA 0.413 4.736 4.320 0.006 0.000 0.257 132 K C -3.019 173.637 176.600 0.093 0.000 0.933 132 K CA -1.710 54.639 56.287 0.103 0.000 0.820 132 K CB 3.001 35.560 32.500 0.100 0.000 1.330 132 K HN 0.307 nan 8.250 nan 0.000 0.432 133 P HA -0.002 nan 4.420 nan 0.000 0.268 133 P C 0.109 177.446 177.300 0.061 0.000 1.205 133 P CA 0.138 63.278 63.100 0.066 0.000 0.771 133 P CB 0.872 32.606 31.700 0.057 0.000 0.858 134 A N 4.169 127.021 122.820 0.054 0.000 1.927 134 A HA -0.262 4.062 4.320 0.006 0.000 0.220 134 A C 2.147 179.759 177.584 0.047 0.000 1.185 134 A CA 2.453 54.521 52.037 0.050 0.000 0.639 134 A CB -1.717 17.307 19.000 0.040 0.000 0.820 134 A HN 0.561 nan 8.150 nan 0.000 0.451 135 A N -0.310 122.536 122.820 0.043 0.000 1.940 135 A HA 0.118 4.441 4.320 0.006 0.000 0.219 135 A C 2.431 180.040 177.584 0.042 0.000 1.176 135 A CA 2.074 54.134 52.037 0.039 0.000 0.631 135 A CB -0.959 18.062 19.000 0.035 0.000 0.814 135 A HN 1.232 nan 8.150 nan 0.000 0.446 136 A N -0.364 122.485 122.820 0.048 0.000 2.125 136 A HA 0.036 4.359 4.320 0.006 0.000 0.219 136 A C 1.881 179.498 177.584 0.055 0.000 1.156 136 A CA 1.217 53.285 52.037 0.051 0.000 0.671 136 A CB -0.558 18.477 19.000 0.058 0.000 0.794 136 A HN 0.510 nan 8.150 nan 0.000 0.459 137 L N -0.717 120.541 121.223 0.058 0.000 2.552 137 L HA -0.061 4.282 4.340 0.006 0.000 0.227 137 L C 1.692 178.593 176.870 0.051 0.000 1.146 137 L CA 0.294 55.171 54.840 0.061 0.000 0.858 137 L CB -0.296 41.802 42.059 0.066 0.000 0.969 137 L HN 0.359 nan 8.230 nan 0.000 0.451 138 Q N -0.187 119.639 119.800 0.043 0.000 2.365 138 Q HA 0.059 4.402 4.340 0.006 0.000 0.203 138 Q C -0.265 175.755 176.000 0.033 0.000 0.929 138 Q CA 0.339 56.163 55.803 0.036 0.000 0.948 138 Q CB 0.126 28.883 28.738 0.032 0.000 1.043 138 Q HN 0.393 nan 8.270 nan 0.000 0.505 139 D N 0.126 120.548 120.400 0.036 0.000 2.303 139 D HA 0.100 4.743 4.640 0.006 0.000 0.236 139 D C 0.684 177.004 176.300 0.032 0.000 1.068 139 D CA -0.151 53.868 54.000 0.032 0.000 0.830 139 D CB 1.165 41.985 40.800 0.032 0.000 1.109 139 D HN -0.125 nan 8.370 nan 0.000 0.496 140 E N 2.000 122.216 120.200 0.026 0.000 2.058 140 E HA -0.252 4.101 4.350 0.006 0.000 0.194 140 E C 1.563 178.176 176.600 0.022 0.000 0.997 140 E CA 0.787 57.201 56.400 0.024 0.000 0.801 140 E CB 0.177 29.888 29.700 0.019 0.000 0.746 140 E HN 0.286 nan 8.360 nan 0.000 0.450 141 R N 0.675 121.187 120.500 0.019 0.000 2.096 141 R HA -0.084 4.260 4.340 0.006 0.000 0.235 141 R C 2.142 178.453 176.300 0.018 0.000 1.127 141 R CA 1.851 57.960 56.100 0.014 0.000 0.968 141 R CB -0.855 29.452 30.300 0.012 0.000 0.861 141 R HN 0.060 nan 8.270 nan 0.000 0.440 142 T N 1.132 115.704 114.554 0.030 0.000 2.708 142 T HA -0.086 4.267 4.350 0.006 0.000 0.266 142 T C 1.754 176.486 174.700 0.054 0.000 1.037 142 T CA 1.560 63.686 62.100 0.043 0.000 1.146 142 T CB -0.221 68.679 68.868 0.054 0.000 0.865 142 T HN 0.152 nan 8.240 nan 0.000 0.435 143 L N 0.682 121.936 121.223 0.053 0.000 2.079 143 L HA -0.142 4.201 4.340 0.006 0.000 0.210 143 L C 2.735 179.629 176.870 0.041 0.000 1.081 143 L CA 1.445 56.321 54.840 0.060 0.000 0.752 143 L CB -0.591 41.500 42.059 0.052 0.000 0.896 143 L HN 0.363 nan 8.230 nan 0.000 0.433 144 E N 0.194 120.406 120.200 0.020 0.000 2.051 144 E HA -0.232 4.121 4.350 0.006 0.000 0.192 144 E C 2.208 178.795 176.600 -0.022 0.000 0.991 144 E CA 1.212 57.611 56.400 -0.003 0.000 0.799 144 E CB -0.025 29.670 29.700 -0.008 0.000 0.748 144 E HN 0.440 nan 8.360 nan 0.000 0.449 145 K N 0.648 121.036 120.400 -0.019 0.000 2.057 145 K HA -0.123 4.200 4.320 0.006 0.000 0.207 145 K C 2.220 178.808 176.600 -0.021 0.000 1.049 145 K CA 0.932 57.194 56.287 -0.043 0.000 0.931 145 K CB -0.143 32.342 32.500 -0.025 0.000 0.714 145 K HN 0.090 nan 8.250 nan 0.000 0.440 146 L N 0.750 122.000 121.223 0.045 0.000 2.083 146 L HA -0.196 4.147 4.340 0.006 0.000 0.209 146 L C 2.535 179.392 176.870 -0.023 0.000 1.083 146 L CA 1.074 55.981 54.840 0.111 0.000 0.752 146 L CB -0.263 41.931 42.059 0.226 0.000 0.899 146 L HN 0.193 nan 8.230 nan 0.000 0.433 147 E N 0.620 120.803 120.200 -0.028 0.000 2.106 147 E HA -0.177 4.176 4.350 0.006 0.000 0.192 147 E C 2.153 178.672 176.600 -0.135 0.000 0.984 147 E CA 1.199 57.555 56.400 -0.073 0.000 0.806 147 E CB -0.183 29.498 29.700 -0.032 0.000 0.750 147 E HN 0.381 nan 8.360 nan 0.000 0.458 148 L N 0.310 121.458 121.223 -0.125 0.000 2.046 148 L HA -0.126 4.217 4.340 0.006 0.000 0.208 148 L C 2.696 179.445 176.870 -0.203 0.000 1.077 148 L CA 1.759 56.511 54.840 -0.147 0.000 0.747 148 L CB -0.497 41.463 42.059 -0.164 0.000 0.896 148 L HN 0.274 nan 8.230 nan 0.000 0.432 149 E N 0.431 120.488 120.200 -0.237 0.000 2.072 149 E HA -0.262 4.091 4.350 0.006 0.000 0.191 149 E C 2.390 178.626 176.600 -0.606 0.000 0.985 149 E CA 0.969 57.183 56.400 -0.311 0.000 0.801 149 E CB 0.059 29.681 29.700 -0.130 0.000 0.750 149 E HN 0.257 nan 8.360 nan 0.000 0.452 150 R N 0.461 120.443 120.500 -0.864 0.000 2.091 150 R HA -0.144 4.199 4.340 0.006 0.000 0.238 150 R C 2.395 178.437 176.300 -0.430 0.000 1.136 150 R CA 1.526 57.023 56.100 -1.005 0.000 0.959 150 R CB -0.064 29.857 30.300 -0.631 0.000 0.856 150 R HN 0.103 nan 8.270 nan 0.000 0.437 151 R N -0.873 119.458 120.500 -0.282 0.000 2.081 151 R HA -0.190 4.153 4.340 0.006 0.000 0.235 151 R C 2.246 178.431 176.300 -0.191 0.000 1.131 151 R CA 1.724 57.717 56.100 -0.178 0.000 0.960 151 R CB -0.582 29.642 30.300 -0.128 0.000 0.856 151 R HN 0.326 nan 8.270 nan 0.000 0.436 152 Y N 0.217 120.288 120.300 -0.382 0.000 2.081 152 Y HA -0.317 4.236 4.550 0.005 0.000 0.280 152 Y C 1.807 177.378 175.900 -0.548 0.000 1.163 152 Y CA 1.781 59.581 58.100 -0.500 0.000 1.135 152 Y CB -0.439 37.622 38.460 -0.665 0.000 0.970 152 Y HN 0.065 nan 8.280 nan 0.000 0.498 153 W N 0.539 121.754 121.300 -0.142 0.000 2.388 153 W HA -0.168 4.494 4.660 0.004 0.000 0.294 153 W C 2.755 179.159 176.519 -0.191 0.000 1.212 153 W CA 1.382 58.624 57.345 -0.172 0.000 1.271 153 W CB -0.642 28.739 29.460 -0.132 0.000 1.126 153 W HN 0.162 nan 8.180 nan 0.000 0.535 154 Q N 0.657 120.441 119.800 -0.027 0.000 2.135 154 Q HA -0.283 4.061 4.340 0.006 0.000 0.204 154 Q C 2.153 178.100 176.000 -0.088 0.000 0.981 154 Q CA 1.825 57.600 55.803 -0.047 0.000 0.856 154 Q CB -0.308 28.389 28.738 -0.069 0.000 0.902 154 Q HN 0.387 nan 8.270 nan 0.000 0.425 155 Q N -0.010 119.688 119.800 -0.170 0.000 2.124 155 Q HA -0.154 4.189 4.340 0.006 0.000 0.202 155 Q C 1.439 177.333 176.000 -0.178 0.000 0.977 155 Q CA 1.365 57.054 55.803 -0.190 0.000 0.850 155 Q CB 0.100 28.671 28.738 -0.277 0.000 0.901 155 Q HN 0.288 nan 8.270 nan 0.000 0.429 156 K N 0.231 120.505 120.400 -0.209 0.000 2.444 156 K HA 0.024 4.348 4.320 0.006 0.000 0.193 156 K C -0.244 176.344 176.600 -0.019 0.000 1.024 156 K CA 0.023 56.231 56.287 -0.132 0.000 1.077 156 K CB 0.418 32.806 32.500 -0.187 0.000 0.833 156 K HN 0.149 nan 8.250 nan 0.000 0.517 157 Q N 0.359 120.155 119.800 -0.007 0.000 2.468 157 Q HA -0.191 4.152 4.340 0.006 0.000 0.289 157 Q C -0.918 175.112 176.000 0.051 0.000 1.299 157 Q CA 0.541 56.356 55.803 0.020 0.000 0.838 157 Q CB -1.512 27.234 28.738 0.014 0.000 1.195 157 Q HN 0.380 nan 8.270 nan 0.000 0.456 158 I N 0.692 121.317 120.570 0.092 0.000 2.382 158 I HA 0.317 4.490 4.170 0.006 0.000 0.286 158 I C -2.075 174.034 176.117 -0.013 0.000 1.002 158 I CA -2.388 58.958 61.300 0.077 0.000 1.135 158 I CB 1.525 39.642 38.000 0.195 0.000 1.288 158 I HN -0.149 nan 8.210 nan 0.000 0.448 159 P HA -0.101 nan 4.420 nan 0.000 0.263 159 P C -1.317 175.730 177.300 -0.423 0.000 1.175 159 P CA 0.306 63.167 63.100 -0.397 0.000 0.761 159 P CB 0.295 31.589 31.700 -0.675 0.000 0.794 160 W N 5.479 126.265 121.300 -0.857 0.000 2.844 160 W HA 0.682 5.344 4.660 0.004 0.000 0.340 160 W C -1.986 173.912 176.519 -1.035 0.000 1.093 160 W CA -0.346 56.586 57.345 -0.690 0.000 1.212 160 W CB 1.097 30.375 29.460 -0.302 0.000 1.422 160 W HN 0.231 nan 8.180 nan 0.000 0.515 161 F N 4.827 124.232 119.950 -0.909 0.000 2.645 161 F HA 0.577 5.108 4.527 0.006 0.000 0.310 161 F C -0.451 174.600 175.800 -1.248 0.000 1.102 161 F CA -1.166 56.302 58.000 -0.885 0.000 0.952 161 F CB 1.445 40.068 39.000 -0.628 0.000 1.326 161 F HN -0.041 nan 8.300 nan 0.000 0.456 162 I N 2.240 122.466 120.570 -0.573 0.000 2.378 162 I HA 0.362 4.535 4.170 0.006 0.000 0.291 162 I C -1.162 175.015 176.117 0.100 0.000 0.992 162 I CA -0.388 60.689 61.300 -0.371 0.000 1.154 162 I CB 1.335 39.207 38.000 -0.214 0.000 1.315 162 I HN 0.428 nan 8.210 nan 0.000 0.448 163 F N 4.303 124.212 119.950 -0.069 0.000 2.444 163 F HA 0.434 4.964 4.527 0.005 0.000 0.342 163 F C 0.637 176.442 175.800 0.008 0.000 1.121 163 F CA -0.754 57.233 58.000 -0.022 0.000 0.997 163 F CB 2.376 41.374 39.000 -0.004 0.000 1.130 163 F HN 0.440 nan 8.300 nan 0.000 0.454 164 T N -2.075 112.585 114.554 0.177 0.000 2.883 164 T HA 0.213 4.566 4.350 0.006 0.000 0.284 164 T C 0.519 175.253 174.700 0.056 0.000 1.041 164 T CA -0.565 61.598 62.100 0.104 0.000 1.007 164 T CB 1.481 70.395 68.868 0.077 0.000 1.220 164 T HN 0.532 nan 8.240 nan 0.000 0.552 165 D N 0.179 120.607 120.400 0.047 0.000 2.182 165 D HA -0.174 4.469 4.640 0.006 0.000 0.201 165 D C 1.504 177.804 176.300 0.001 0.000 0.986 165 D CA 1.129 55.145 54.000 0.026 0.000 0.847 165 D CB -0.367 40.452 40.800 0.032 0.000 0.942 165 D HN 0.807 nan 8.370 nan 0.000 0.467 166 K N -0.027 120.372 120.400 -0.002 0.000 2.551 166 K HA 0.091 4.414 4.320 0.006 0.000 0.192 166 K C 0.687 177.255 176.600 -0.054 0.000 1.027 166 K CA 0.464 56.740 56.287 -0.019 0.000 1.059 166 K CB 0.249 32.745 32.500 -0.007 0.000 0.831 166 K HN 0.010 nan 8.250 nan 0.000 0.508 167 E N 0.856 121.005 120.200 -0.085 0.000 2.476 167 E HA 0.246 4.599 4.350 0.006 0.000 0.199 167 E C -0.198 176.300 176.600 -0.169 0.000 1.021 167 E CA -0.102 56.191 56.400 -0.180 0.000 0.907 167 E CB 0.413 29.920 29.700 -0.322 0.000 0.974 167 E HN 0.279 nan 8.360 nan 0.000 0.489 168 I N 2.337 122.850 120.570 -0.095 0.000 2.452 168 I HA 0.007 4.180 4.170 0.006 0.000 0.287 168 I C 0.532 176.621 176.117 -0.046 0.000 1.079 168 I CA -0.472 60.788 61.300 -0.066 0.000 1.387 168 I CB 0.370 38.351 38.000 -0.033 0.000 1.404 168 I HN 0.080 nan 8.210 nan 0.000 0.522 169 N N 9.224 127.909 118.700 -0.026 0.000 2.492 169 N HA 0.045 4.788 4.740 0.006 0.000 0.262 169 N C -1.840 173.670 175.510 -0.001 0.000 1.202 169 N CA -1.163 51.889 53.050 0.003 0.000 0.926 169 N CB 1.542 40.092 38.487 0.105 0.000 1.078 169 N HN 0.246 nan 8.380 nan 0.000 0.454 170 P HA -0.161 nan 4.420 nan 0.000 0.215 170 P C 1.445 178.752 177.300 0.012 0.000 1.157 170 P CA 1.024 64.126 63.100 0.003 0.000 0.874 170 P CB 0.247 31.947 31.700 -0.001 0.000 0.790 171 V N -0.631 119.291 119.914 0.013 0.000 2.343 171 V HA -0.189 3.934 4.120 0.006 0.000 0.247 171 V C 2.492 178.587 176.094 0.002 0.000 1.051 171 V CA 1.677 63.986 62.300 0.015 0.000 1.036 171 V CB -1.257 30.575 31.823 0.015 0.000 0.654 171 V HN -0.034 nan 8.190 nan 0.000 0.451 172 V N -0.004 119.879 119.914 -0.051 0.000 2.343 172 V HA -0.297 3.826 4.120 0.006 0.000 0.247 172 V C 2.437 178.523 176.094 -0.013 0.000 1.051 172 V CA 2.354 64.583 62.300 -0.119 0.000 1.036 172 V CB -0.695 31.002 31.823 -0.210 0.000 0.654 172 V HN 0.560 nan 8.190 nan 0.000 0.451 173 K N 0.686 121.089 120.400 0.005 0.000 2.009 173 K HA -0.283 4.041 4.320 0.006 0.000 0.210 173 K C 2.264 178.908 176.600 0.075 0.000 1.049 173 K CA 2.247 58.554 56.287 0.034 0.000 0.929 173 K CB -0.178 32.336 32.500 0.025 0.000 0.714 173 K HN 0.773 nan 8.250 nan 0.000 0.440 174 E N -0.009 120.236 120.200 0.074 0.000 2.153 174 E HA -0.194 4.160 4.350 0.006 0.000 0.194 174 E C 1.744 178.445 176.600 0.168 0.000 0.988 174 E CA 1.326 57.787 56.400 0.102 0.000 0.811 174 E CB -0.215 29.527 29.700 0.070 0.000 0.746 174 E HN 0.220 nan 8.360 nan 0.000 0.466 175 N N 0.871 119.683 118.700 0.187 0.000 2.120 175 N HA -0.091 4.652 4.740 0.006 0.000 0.188 175 N C 1.852 177.559 175.510 0.327 0.000 1.024 175 N CA 1.246 54.485 53.050 0.315 0.000 0.852 175 N CB -0.141 38.585 38.487 0.397 0.000 1.003 175 N HN 0.315 nan 8.380 nan 0.000 0.424 176 I N 1.318 122.042 120.570 0.257 0.000 2.252 176 I HA -0.204 3.969 4.170 0.006 0.000 0.245 176 I C 1.874 178.171 176.117 0.299 0.000 1.102 176 I CA 1.027 62.520 61.300 0.321 0.000 1.385 176 I CB -0.197 37.913 38.000 0.183 0.000 1.064 176 I HN 0.183 nan 8.210 nan 0.000 0.414 177 E N -0.161 120.166 120.200 0.211 0.000 2.110 177 E HA -0.276 4.077 4.350 0.006 0.000 0.193 177 E C 1.879 178.581 176.600 0.170 0.000 0.988 177 E CA 1.491 57.995 56.400 0.174 0.000 0.804 177 E CB -0.187 29.597 29.700 0.140 0.000 0.745 177 E HN 0.567 nan 8.360 nan 0.000 0.458 178 W N 1.273 122.577 121.300 0.007 0.000 2.407 178 W HA -0.052 4.611 4.660 0.005 0.000 0.305 178 W C 1.671 178.101 176.519 -0.149 0.000 1.196 178 W CA 0.954 58.259 57.345 -0.066 0.000 1.311 178 W CB -0.294 29.111 29.460 -0.092 0.000 1.135 178 W HN -0.088 nan 8.180 nan 0.000 0.514 179 L N -0.434 120.571 121.223 -0.365 0.000 2.291 179 L HA -0.132 4.211 4.340 0.006 0.000 0.214 179 L C 0.693 177.007 176.870 -0.927 0.000 1.120 179 L CA 0.897 55.230 54.840 -0.846 0.000 0.799 179 L CB -0.506 41.132 42.059 -0.702 0.000 0.925 179 L HN -0.017 nan 8.230 nan 0.000 0.446 180 Y N -1.800 118.411 120.300 -0.149 0.000 2.699 180 Y HA 0.129 4.682 4.550 0.006 0.000 0.282 180 Y C 1.262 177.137 175.900 -0.042 0.000 1.058 180 Y CA -0.504 57.557 58.100 -0.066 0.000 1.194 180 Y CB 0.235 38.706 38.460 0.018 0.000 1.193 180 Y HN 0.004 nan 8.280 nan 0.000 0.562 181 S N -1.348 114.330 115.700 -0.038 0.000 2.582 181 S HA 0.199 4.673 4.470 0.006 0.000 0.249 181 S C 0.209 174.788 174.600 -0.035 0.000 1.072 181 S CA -0.416 57.777 58.200 -0.011 0.000 1.115 181 S CB -0.929 62.252 63.200 -0.031 0.000 0.790 181 S HN 0.150 nan 8.310 nan 0.000 0.459 182 V N 1.425 121.333 119.914 -0.011 0.000 5.791 182 V HA -0.244 3.879 4.120 0.006 0.000 0.239 182 V C 0.989 177.046 176.094 -0.063 0.000 0.714 182 V CA 0.919 63.209 62.300 -0.017 0.000 0.851 182 V CB -1.519 30.312 31.823 0.014 0.000 0.957 182 V HN 0.590 nan 8.190 nan 0.000 0.419 183 K N 1.717 122.047 120.400 -0.116 0.000 2.161 183 K HA 0.289 4.612 4.320 0.006 0.000 0.205 183 K C 0.711 177.259 176.600 -0.087 0.000 1.035 183 K CA 1.297 57.509 56.287 -0.125 0.000 0.970 183 K CB 0.322 32.696 32.500 -0.211 0.000 0.866 183 K HN 0.718 nan 8.250 nan 0.000 0.461 184 T N 1.630 116.131 114.554 -0.089 0.000 2.933 184 T HA 0.245 4.598 4.350 0.006 0.000 0.305 184 T C -0.023 174.664 174.700 -0.022 0.000 1.092 184 T CA -0.745 61.325 62.100 -0.049 0.000 1.008 184 T CB 2.463 71.300 68.868 -0.052 0.000 1.102 184 T HN 0.185 nan 8.240 nan 0.000 0.469 185 E N 0.255 120.458 120.200 0.005 0.000 2.676 185 E HA 0.061 4.414 4.350 0.006 0.000 0.225 185 E C -0.543 176.083 176.600 0.043 0.000 0.944 185 E CA -0.165 56.257 56.400 0.037 0.000 1.156 185 E CB 0.431 30.153 29.700 0.037 0.000 1.117 185 E HN 0.455 nan 8.360 nan 0.000 0.523 186 E N 1.858 122.071 120.200 0.022 0.000 1.944 186 E HA 0.146 4.499 4.350 0.006 0.000 0.272 186 E C -0.130 176.480 176.600 0.015 0.000 1.195 186 E CA -0.219 56.189 56.400 0.014 0.000 0.926 186 E CB 1.385 31.084 29.700 -0.003 0.000 1.051 186 E HN -0.030 nan 8.360 nan 0.000 0.404 187 V N 3.409 123.341 119.914 0.030 0.000 2.008 187 V HA -0.018 4.105 4.120 0.006 0.000 0.262 187 V C 0.854 176.920 176.094 -0.047 0.000 1.580 187 V CA -0.349 61.954 62.300 0.005 0.000 1.515 187 V CB -0.965 30.900 31.823 0.069 0.000 1.474 187 V HN 0.454 nan 8.190 nan 0.000 0.504 188 S N 2.048 117.717 115.700 -0.051 0.000 2.579 188 S HA 0.440 4.914 4.470 0.006 0.000 0.275 188 S C 1.565 176.113 174.600 -0.088 0.000 1.345 188 S CA 0.044 58.211 58.200 -0.056 0.000 1.031 188 S CB 1.683 64.856 63.200 -0.045 0.000 0.892 188 S HN 0.718 nan 8.310 nan 0.000 0.529 189 A N 1.973 124.747 122.820 -0.077 0.000 1.986 189 A HA -0.161 4.163 4.320 0.006 0.000 0.220 189 A C 2.038 179.565 177.584 -0.095 0.000 1.171 189 A CA 1.784 53.766 52.037 -0.091 0.000 0.640 189 A CB -1.061 17.900 19.000 -0.065 0.000 0.811 189 A HN 1.046 nan 8.150 nan 0.000 0.451 190 E N -0.204 119.950 120.200 -0.076 0.000 2.152 190 E HA -0.035 4.318 4.350 0.006 0.000 0.192 190 E C 1.883 178.433 176.600 -0.084 0.000 0.983 190 E CA 0.812 57.170 56.400 -0.071 0.000 0.818 190 E CB -0.476 29.192 29.700 -0.052 0.000 0.758 190 E HN 0.475 nan 8.360 nan 0.000 0.467 191 L N 0.429 121.597 121.223 -0.091 0.000 2.017 191 L HA -0.110 4.234 4.340 0.006 0.000 0.208 191 L C 2.264 179.050 176.870 -0.140 0.000 1.073 191 L CA 1.361 56.143 54.840 -0.096 0.000 0.745 191 L CB -0.157 41.851 42.059 -0.086 0.000 0.894 191 L HN 0.268 nan 8.230 nan 0.000 0.432 192 L N -0.454 120.649 121.223 -0.200 0.000 2.201 192 L HA -0.137 4.206 4.340 0.006 0.000 0.212 192 L C 2.730 179.493 176.870 -0.179 0.000 1.105 192 L CA 0.953 55.628 54.840 -0.274 0.000 0.775 192 L CB -0.547 41.299 42.059 -0.354 0.000 0.913 192 L HN 0.261 nan 8.230 nan 0.000 0.440 193 A N -0.822 121.920 122.820 -0.130 0.000 1.972 193 A HA -0.256 4.067 4.320 0.006 0.000 0.219 193 A C 2.174 179.708 177.584 -0.084 0.000 1.169 193 A CA 1.382 53.362 52.037 -0.095 0.000 0.635 193 A CB -0.371 18.583 19.000 -0.077 0.000 0.810 193 A HN 0.339 nan 8.150 nan 0.000 0.446 194 Q N -0.387 119.361 119.800 -0.087 0.000 2.437 194 Q HA 0.061 4.405 4.340 0.006 0.000 0.210 194 Q C 1.735 177.704 176.000 -0.051 0.000 0.972 194 Q CA 0.537 56.296 55.803 -0.074 0.000 0.903 194 Q CB -0.560 28.135 28.738 -0.073 0.000 0.967 194 Q HN 0.752 nan 8.270 nan 0.000 0.486 195 L N -1.197 119.990 121.223 -0.060 0.000 1.994 195 L HA -0.227 4.116 4.340 0.006 0.000 0.208 195 L C 2.347 179.216 176.870 -0.002 0.000 1.071 195 L CA 1.539 56.361 54.840 -0.030 0.000 0.745 195 L CB -0.704 41.315 42.059 -0.068 0.000 0.892 195 L HN 0.200 nan 8.230 nan 0.000 0.431 196 S N -0.537 115.154 115.700 -0.016 0.000 2.356 196 S HA -0.091 4.382 4.470 0.006 0.000 0.223 196 S C -0.315 174.303 174.600 0.030 0.000 1.032 196 S CA 1.474 59.679 58.200 0.007 0.000 1.005 196 S CB -0.833 62.361 63.200 -0.010 0.000 0.867 196 S HN 0.136 nan 8.310 nan 0.000 0.449 197 P HA -0.068 nan 4.420 nan 0.000 0.213 197 P C 1.522 178.857 177.300 0.058 0.000 1.170 197 P CA 1.050 64.160 63.100 0.017 0.000 0.898 197 P CB -0.152 31.521 31.700 -0.045 0.000 0.787 198 L N -1.059 120.179 121.223 0.025 0.000 2.043 198 L HA -0.257 4.086 4.340 0.006 0.000 0.212 198 L C 2.474 179.388 176.870 0.073 0.000 1.075 198 L CA 1.769 56.634 54.840 0.042 0.000 0.752 198 L CB -1.236 40.843 42.059 0.032 0.000 0.891 198 L HN -0.034 nan 8.230 nan 0.000 0.432 199 A N -1.066 121.803 122.820 0.081 0.000 1.908 199 A HA -0.294 4.029 4.320 0.006 0.000 0.218 199 A C 2.297 179.939 177.584 0.097 0.000 1.181 199 A CA 1.894 53.984 52.037 0.089 0.000 0.627 199 A CB -0.942 18.110 19.000 0.087 0.000 0.818 199 A HN 0.545 nan 8.150 nan 0.000 0.445 200 H N -0.041 119.048 119.070 0.032 0.000 2.293 200 H HA -0.085 4.475 4.556 0.006 0.000 0.300 200 H C 2.038 177.389 175.328 0.039 0.000 1.082 200 H CA 1.966 58.035 56.048 0.034 0.000 1.308 200 H CB -0.173 29.608 29.762 0.032 0.000 1.375 200 H HN 0.463 nan 8.280 nan 0.000 0.495 201 I N 0.875 121.493 120.570 0.080 0.000 2.091 201 I HA -0.351 3.822 4.170 0.006 0.000 0.239 201 I C 2.787 178.887 176.117 -0.028 0.000 1.061 201 I CA 1.246 62.565 61.300 0.032 0.000 1.317 201 I CB -0.426 37.630 38.000 0.093 0.000 1.031 201 I HN 0.230 nan 8.210 nan 0.000 0.401 202 L N 0.251 121.477 121.223 0.006 0.000 2.127 202 L HA -0.250 4.093 4.340 0.006 0.000 0.211 202 L C 2.722 179.579 176.870 -0.022 0.000 1.089 202 L CA 1.200 56.043 54.840 0.004 0.000 0.757 202 L CB -0.740 41.339 42.059 0.034 0.000 0.899 202 L HN 0.458 nan 8.230 nan 0.000 0.434 203 Q N 0.519 120.289 119.800 -0.050 0.000 2.046 203 Q HA -0.203 4.141 4.340 0.006 0.000 0.200 203 Q C 1.909 177.849 176.000 -0.100 0.000 0.975 203 Q CA 1.521 57.285 55.803 -0.065 0.000 0.836 203 Q CB 0.021 28.716 28.738 -0.071 0.000 0.896 203 Q HN 0.531 nan 8.270 nan 0.000 0.428 204 E N 0.558 120.652 120.200 -0.178 0.000 2.047 204 E HA -0.111 4.242 4.350 0.006 0.000 0.191 204 E C 1.383 177.940 176.600 -0.071 0.000 0.987 204 E CA 0.812 57.122 56.400 -0.150 0.000 0.799 204 E CB 0.054 29.629 29.700 -0.209 0.000 0.752 204 E HN 0.243 nan 8.360 nan 0.000 0.449 205 K N 0.961 121.330 120.400 -0.052 0.000 2.589 205 K HA 0.095 4.418 4.320 0.006 0.000 0.204 205 K C 1.569 178.156 176.600 -0.021 0.000 1.029 205 K CA 0.267 56.539 56.287 -0.025 0.000 1.177 205 K CB -0.025 32.469 32.500 -0.009 0.000 0.902 205 K HN 0.132 nan 8.250 nan 0.000 0.501 206 G N 2.259 111.044 108.800 -0.025 0.000 2.783 206 G HA2 -0.367 3.596 3.960 0.006 0.000 0.225 206 G HA3 -0.367 3.596 3.960 0.006 0.000 0.225 206 G C 1.146 176.039 174.900 -0.013 0.000 1.191 206 G CA 1.538 46.628 45.100 -0.016 0.000 0.774 206 G HN 0.407 nan 8.290 nan 0.000 0.632 207 D N 0.631 121.023 120.400 -0.013 0.000 2.363 207 D HA 0.117 4.761 4.640 0.006 0.000 0.226 207 D C 0.875 177.165 176.300 -0.016 0.000 1.020 207 D CA 0.019 54.011 54.000 -0.012 0.000 0.892 207 D CB 0.049 40.844 40.800 -0.010 0.000 0.900 207 D HN 0.485 nan 8.370 nan 0.000 0.531 208 E N 0.412 120.601 120.200 -0.017 0.000 2.313 208 E HA 0.062 4.416 4.350 0.006 0.000 0.272 208 E C 0.003 176.585 176.600 -0.031 0.000 1.038 208 E CA -0.649 55.739 56.400 -0.019 0.000 0.863 208 E CB 0.817 30.509 29.700 -0.013 0.000 1.060 208 E HN 0.178 nan 8.360 nan 0.000 0.402 209 N N 2.418 121.097 118.700 -0.035 0.000 2.458 209 N HA -0.085 4.659 4.740 0.006 0.000 0.258 209 N C 0.850 176.325 175.510 -0.058 0.000 1.219 209 N CA -0.113 52.905 53.050 -0.054 0.000 0.902 209 N CB 0.722 39.180 38.487 -0.050 0.000 1.076 209 N HN 0.458 nan 8.380 nan 0.000 0.455 210 I N 4.965 125.475 120.570 -0.100 0.000 2.264 210 I HA -0.258 3.915 4.170 0.006 0.000 0.248 210 I C 1.886 177.987 176.117 -0.027 0.000 1.111 210 I CA 1.133 62.376 61.300 -0.095 0.000 1.382 210 I CB -0.065 37.787 38.000 -0.247 0.000 1.060 210 I HN 0.617 nan 8.210 nan 0.000 0.418 211 I N 0.525 121.075 120.570 -0.033 0.000 2.252 211 I HA -0.230 3.944 4.170 0.006 0.000 0.245 211 I C 2.175 178.297 176.117 0.009 0.000 1.102 211 I CA 1.203 62.504 61.300 0.002 0.000 1.385 211 I CB -2.019 35.968 38.000 -0.021 0.000 1.064 211 I HN 0.278 nan 8.210 nan 0.000 0.414 212 N N 1.122 119.819 118.700 -0.005 0.000 2.043 212 N HA -0.136 4.607 4.740 0.006 0.000 0.193 212 N C 2.008 177.528 175.510 0.016 0.000 1.037 212 N CA 1.182 54.234 53.050 0.003 0.000 0.851 212 N CB -0.727 37.758 38.487 -0.005 0.000 1.027 212 N HN 0.134 nan 8.380 nan 0.000 0.422 213 V N 0.244 120.166 119.914 0.014 0.000 2.469 213 V HA -0.265 3.858 4.120 0.006 0.000 0.251 213 V C 2.377 178.498 176.094 0.046 0.000 1.064 213 V CA 1.165 63.481 62.300 0.028 0.000 1.066 213 V CB -0.717 31.118 31.823 0.020 0.000 0.667 213 V HN 0.414 nan 8.190 nan 0.000 0.461 214 C N -0.386 118.943 119.300 0.048 0.000 2.440 214 C HA -0.096 4.367 4.460 0.006 0.000 0.278 214 C C 2.765 177.791 174.990 0.059 0.000 1.295 214 C CA 0.699 59.755 59.018 0.062 0.000 1.738 214 C CB -0.849 26.938 27.740 0.078 0.000 1.987 214 C HN 0.531 nan 8.230 nan 0.000 0.492 215 K N 0.425 120.854 120.400 0.048 0.000 2.062 215 K HA -0.135 4.188 4.320 0.006 0.000 0.205 215 K C 2.129 178.760 176.600 0.052 0.000 1.051 215 K CA 1.184 57.498 56.287 0.045 0.000 0.941 215 K CB -0.353 32.165 32.500 0.031 0.000 0.719 215 K HN 0.623 nan 8.250 nan 0.000 0.440 216 Q N 0.609 120.440 119.800 0.051 0.000 2.096 216 Q HA -0.149 4.194 4.340 0.006 0.000 0.204 216 Q C 2.222 178.277 176.000 0.093 0.000 0.982 216 Q CA 1.507 57.344 55.803 0.057 0.000 0.850 216 Q CB -0.262 28.505 28.738 0.048 0.000 0.901 216 Q HN 0.084 nan 8.270 nan 0.000 0.422 217 V N 1.553 121.537 119.914 0.118 0.000 2.343 217 V HA -0.247 3.876 4.120 0.006 0.000 0.247 217 V C 1.716 177.940 176.094 0.217 0.000 1.051 217 V CA 1.860 64.279 62.300 0.198 0.000 1.036 217 V CB -0.551 31.351 31.823 0.131 0.000 0.654 217 V HN 0.324 nan 8.190 nan 0.000 0.451 218 D N 0.188 120.663 120.400 0.126 0.000 2.104 218 D HA -0.163 4.481 4.640 0.006 0.000 0.194 218 D C 2.106 178.473 176.300 0.112 0.000 0.994 218 D CA 1.609 55.672 54.000 0.106 0.000 0.830 218 D CB -0.153 40.687 40.800 0.068 0.000 0.959 218 D HN 0.396 nan 8.370 nan 0.000 0.452 219 I N 1.302 121.923 120.570 0.085 0.000 2.113 219 I HA -0.280 3.893 4.170 0.006 0.000 0.238 219 I C 2.625 178.767 176.117 0.043 0.000 1.070 219 I CA 1.133 62.465 61.300 0.054 0.000 1.332 219 I CB -0.381 37.640 38.000 0.034 0.000 1.044 219 I HN -0.080 nan 8.210 nan 0.000 0.402 220 A N 0.239 123.084 122.820 0.042 0.000 1.927 220 A HA -0.260 4.064 4.320 0.006 0.000 0.220 220 A C 1.895 179.353 177.584 -0.210 0.000 1.185 220 A CA 1.987 53.974 52.037 -0.083 0.000 0.639 220 A CB -1.006 17.938 19.000 -0.092 0.000 0.820 220 A HN 0.558 nan 8.150 nan 0.000 0.451 221 Y N -0.756 119.552 120.300 0.014 0.000 2.458 221 Y HA 0.186 4.740 4.550 0.006 0.000 0.256 221 Y C 0.007 175.913 175.900 0.009 0.000 1.159 221 Y CA -0.394 57.713 58.100 0.011 0.000 1.261 221 Y CB 0.197 38.664 38.460 0.013 0.000 1.119 221 Y HN 0.311 nan 8.280 nan 0.000 0.524 222 D N 1.654 122.123 120.400 0.114 0.000 2.956 222 D HA -0.173 4.470 4.640 0.006 0.000 0.240 222 D C -0.909 175.439 176.300 0.079 0.000 1.141 222 D CA 0.729 54.773 54.000 0.072 0.000 0.820 222 D CB -0.891 39.935 40.800 0.043 0.000 0.988 222 D HN 0.300 nan 8.370 nan 0.000 0.417 223 L N 0.717 121.989 121.223 0.082 0.000 2.333 223 L HA 0.365 4.708 4.340 0.006 0.000 0.269 223 L C 1.010 177.907 176.870 0.045 0.000 1.010 223 L CA -1.062 53.814 54.840 0.060 0.000 0.818 223 L CB 1.515 43.610 42.059 0.061 0.000 1.306 223 L HN 0.045 nan 8.230 nan 0.000 0.430 224 E N 2.232 122.452 120.200 0.032 0.000 2.414 224 E HA 0.114 4.467 4.350 0.006 0.000 0.263 224 E C -0.671 175.946 176.600 0.030 0.000 1.000 224 E CA -0.775 55.641 56.400 0.027 0.000 0.914 224 E CB 0.692 30.404 29.700 0.020 0.000 0.948 224 E HN 0.287 nan 8.360 nan 0.000 0.444 225 L N 3.283 124.524 121.223 0.029 0.000 2.667 225 L HA -0.065 4.278 4.340 0.006 0.000 0.278 225 L C 1.534 178.423 176.870 0.033 0.000 1.217 225 L CA 2.244 57.103 54.840 0.032 0.000 0.935 225 L CB -0.681 41.395 42.059 0.027 0.000 1.193 225 L HN 1.140 nan 8.230 nan 0.000 0.493 226 G N 3.108 111.932 108.800 0.039 0.000 2.218 226 G HA2 -0.316 3.648 3.960 0.006 0.000 0.216 226 G HA3 -0.316 3.648 3.960 0.006 0.000 0.216 226 G C 1.234 176.157 174.900 0.038 0.000 0.994 226 G CA 0.392 45.519 45.100 0.044 0.000 0.637 226 G HN 0.581 nan 8.290 nan 0.000 0.505 227 K N 1.316 121.733 120.400 0.029 0.000 2.044 227 K HA -0.062 4.261 4.320 0.006 0.000 0.210 227 K C 2.534 179.143 176.600 0.014 0.000 1.049 227 K CA 2.942 59.238 56.287 0.016 0.000 0.927 227 K CB -0.861 31.647 32.500 0.013 0.000 0.713 227 K HN 0.478 nan 8.250 nan 0.000 0.443 228 T N 1.897 116.465 114.554 0.024 0.000 2.737 228 T HA -0.107 4.247 4.350 0.006 0.000 0.265 228 T C 1.653 176.383 174.700 0.051 0.000 1.038 228 T CA 1.085 63.200 62.100 0.026 0.000 1.144 228 T CB -0.361 68.527 68.868 0.034 0.000 0.866 228 T HN 0.133 nan 8.240 nan 0.000 0.434 229 L N 1.461 122.729 121.223 0.075 0.000 2.043 229 L HA -0.141 4.202 4.340 0.006 0.000 0.212 229 L C 2.327 179.243 176.870 0.077 0.000 1.075 229 L CA 1.782 56.694 54.840 0.120 0.000 0.752 229 L CB -0.998 41.146 42.059 0.141 0.000 0.891 229 L HN 0.263 nan 8.230 nan 0.000 0.432 230 S N -0.212 115.506 115.700 0.030 0.000 2.383 230 S HA -0.171 4.303 4.470 0.006 0.000 0.227 230 S C 1.644 176.212 174.600 -0.054 0.000 1.026 230 S CA 1.240 59.420 58.200 -0.032 0.000 0.981 230 S CB -0.112 63.072 63.200 -0.027 0.000 0.818 230 S HN 0.516 nan 8.310 nan 0.000 0.472 231 E N 0.882 121.070 120.200 -0.020 0.000 2.047 231 E HA -0.064 4.289 4.350 0.006 0.000 0.191 231 E C 2.003 178.600 176.600 -0.006 0.000 0.987 231 E CA 1.012 57.400 56.400 -0.020 0.000 0.799 231 E CB -0.270 29.421 29.700 -0.015 0.000 0.752 231 E HN 0.458 nan 8.360 nan 0.000 0.449 232 I N 0.834 121.421 120.570 0.028 0.000 2.286 232 I HA -0.267 3.907 4.170 0.006 0.000 0.248 232 I C 2.742 178.843 176.117 -0.027 0.000 1.115 232 I CA 0.911 62.254 61.300 0.073 0.000 1.392 232 I CB -0.235 37.873 38.000 0.179 0.000 1.065 232 I HN 0.045 nan 8.210 nan 0.000 0.418 233 R N 1.234 121.640 120.500 -0.155 0.000 2.091 233 R HA -0.212 4.131 4.340 0.006 0.000 0.238 233 R C 2.349 178.429 176.300 -0.367 0.000 1.136 233 R CA 1.798 57.617 56.100 -0.468 0.000 0.959 233 R CB -0.244 29.684 30.300 -0.621 0.000 0.856 233 R HN 0.367 nan 8.270 nan 0.000 0.437 234 A N 0.524 123.222 122.820 -0.204 0.000 1.898 234 A HA -0.098 4.225 4.320 0.006 0.000 0.216 234 A C 2.038 179.632 177.584 0.017 0.000 1.181 234 A CA 1.037 53.005 52.037 -0.114 0.000 0.620 234 A CB -0.323 18.640 19.000 -0.062 0.000 0.819 234 A HN 0.294 nan 8.150 nan 0.000 0.442 235 L N -0.604 120.670 121.223 0.085 0.000 2.291 235 L HA -0.055 4.288 4.340 0.006 0.000 0.214 235 L C 2.556 179.570 176.870 0.240 0.000 1.120 235 L CA 1.768 56.773 54.840 0.275 0.000 0.799 235 L CB -0.526 41.671 42.059 0.229 0.000 0.925 235 L HN 0.305 nan 8.230 nan 0.000 0.446 236 T N -0.774 113.840 114.554 0.101 0.000 2.809 236 T HA -0.045 4.308 4.350 0.006 0.000 0.260 236 T C 2.033 176.755 174.700 0.037 0.000 1.039 236 T CA 1.079 63.250 62.100 0.117 0.000 1.141 236 T CB -0.226 68.683 68.868 0.068 0.000 0.869 236 T HN 0.363 nan 8.240 nan 0.000 0.437 237 A N 2.121 124.850 122.820 -0.151 0.000 2.024 237 A HA -0.110 4.213 4.320 0.006 0.000 0.220 237 A C 2.058 179.652 177.584 0.017 0.000 1.164 237 A CA 1.284 53.156 52.037 -0.274 0.000 0.643 237 A CB -0.507 18.154 19.000 -0.565 0.000 0.806 237 A HN 0.486 nan 8.150 nan 0.000 0.451 238 N N -1.417 117.278 118.700 -0.009 0.000 2.353 238 N HA 0.138 4.882 4.740 0.006 0.000 0.185 238 N C 1.036 176.333 175.510 -0.355 0.000 1.098 238 N CA 0.766 53.744 53.050 -0.121 0.000 0.872 238 N CB 0.431 38.880 38.487 -0.064 0.000 0.970 238 N HN 0.613 nan 8.380 nan 0.000 0.467 239 G N 0.941 109.665 108.800 -0.126 0.000 2.157 239 G HA2 -0.266 3.697 3.960 0.006 0.000 0.239 239 G HA3 -0.266 3.697 3.960 0.006 0.000 0.239 239 G C 0.521 175.510 174.900 0.147 0.000 0.982 239 G CA -0.160 44.955 45.100 0.026 0.000 0.650 239 G HN 0.363 nan 8.290 nan 0.000 0.527 240 F N 0.247 120.393 119.950 0.327 0.000 2.558 240 F HA 0.430 4.961 4.527 0.006 0.000 0.298 240 F C 1.462 177.489 175.800 0.378 0.000 1.119 240 F CA 0.457 58.611 58.000 0.255 0.000 1.451 240 F CB 0.290 39.312 39.000 0.037 0.000 1.091 240 F HN 0.133 nan 8.300 nan 0.000 0.563 241 I N 0.344 121.194 120.570 0.466 0.000 2.466 241 I HA 0.270 4.443 4.170 0.006 0.000 0.289 241 I C -0.583 175.740 176.117 0.342 0.000 1.026 241 I CA -0.764 60.775 61.300 0.398 0.000 1.078 241 I CB 1.998 40.195 38.000 0.328 0.000 1.249 241 I HN -0.195 nan 8.210 nan 0.000 0.429 242 K N 6.112 126.662 120.400 0.251 0.000 2.203 242 K HA 0.738 5.061 4.320 0.006 0.000 0.251 242 K C -1.035 175.771 176.600 0.343 0.000 0.944 242 K CA -0.535 55.857 56.287 0.175 0.000 0.829 242 K CB 2.256 34.671 32.500 -0.142 0.000 1.125 242 K HN 0.485 nan 8.250 nan 0.000 0.430 243 F N -1.241 118.794 119.950 0.141 0.000 2.726 243 F HA 0.441 4.971 4.527 0.006 0.000 0.324 243 F C -0.650 175.235 175.800 0.142 0.000 1.140 243 F CA -1.351 56.728 58.000 0.131 0.000 0.964 243 F CB 0.861 39.919 39.000 0.098 0.000 1.399 243 F HN 0.234 nan 8.300 nan 0.000 0.491 244 N N 2.470 121.170 118.700 0.001 0.000 2.466 244 N HA 0.136 4.879 4.740 0.006 0.000 0.263 244 N C 1.117 176.152 175.510 -0.791 0.000 1.178 244 N CA -0.134 52.711 53.050 -0.340 0.000 0.983 244 N CB 0.038 38.513 38.487 -0.020 0.000 1.331 244 N HN 0.797 nan 8.380 nan 0.000 0.500 245 I N 0.074 119.821 120.570 -1.371 0.000 2.530 245 I HA -0.208 3.965 4.170 0.006 0.000 0.257 245 I C 0.547 176.171 176.117 -0.820 0.000 1.179 245 I CA 1.170 61.724 61.300 -1.242 0.000 1.440 245 I CB -0.487 36.804 38.000 -1.180 0.000 1.087 245 I HN 0.278 nan 8.210 nan 0.000 0.440 246 Y N 1.622 121.531 120.300 -0.651 0.000 2.529 246 Y HA 0.218 4.771 4.550 0.005 0.000 0.290 246 Y C 1.213 176.974 175.900 -0.232 0.000 1.177 246 Y CA 0.220 58.065 58.100 -0.426 0.000 1.305 246 Y CB 0.089 38.244 38.460 -0.508 0.000 1.047 246 Y HN 0.171 nan 8.280 nan 0.000 0.522 247 K N 0.108 120.461 120.400 -0.079 0.000 2.316 247 K HA 0.361 4.684 4.320 0.006 0.000 0.251 247 K C -0.409 176.243 176.600 0.088 0.000 0.934 247 K CA -0.637 55.654 56.287 0.006 0.000 0.802 247 K CB 1.327 33.830 32.500 0.006 0.000 1.171 247 K HN -0.198 nan 8.250 nan 0.000 0.426 248 S N 3.268 119.000 115.700 0.054 0.000 2.563 248 S HA -0.051 4.422 4.470 0.006 0.000 0.294 248 S C 0.849 175.489 174.600 0.066 0.000 1.279 248 S CA -0.202 58.034 58.200 0.060 0.000 1.069 248 S CB 0.099 63.289 63.200 -0.017 0.000 0.828 248 S HN 0.615 nan 8.310 nan 0.000 0.497 249 F N 3.870 123.765 119.950 -0.093 0.000 2.120 249 F HA -0.204 4.326 4.527 0.005 0.000 0.300 249 F C 2.256 177.865 175.800 -0.319 0.000 1.095 249 F CA 1.617 59.422 58.000 -0.325 0.000 1.249 249 F CB 0.010 38.634 39.000 -0.626 0.000 0.995 249 F HN 0.513 nan 8.300 nan 0.000 0.480 250 R N 0.335 120.745 120.500 -0.151 0.000 2.241 250 R HA -0.019 4.324 4.340 0.006 0.000 0.224 250 R C 1.825 178.031 176.300 -0.158 0.000 1.101 250 R CA 1.010 57.007 56.100 -0.172 0.000 0.995 250 R CB -1.309 28.878 30.300 -0.189 0.000 0.870 250 R HN 0.403 nan 8.270 nan 0.000 0.463 251 A N 0.731 123.469 122.820 -0.136 0.000 2.308 251 A HA 0.098 4.422 4.320 0.006 0.000 0.217 251 A C 0.526 178.044 177.584 -0.109 0.000 1.216 251 A CA -0.404 51.574 52.037 -0.099 0.000 0.864 251 A CB -0.077 18.887 19.000 -0.060 0.000 0.902 251 A HN 0.183 nan 8.150 nan 0.000 0.499 252 N N 0.828 119.415 118.700 -0.188 0.000 2.482 252 N HA 0.153 4.896 4.740 0.006 0.000 0.260 252 N C -0.379 175.035 175.510 -0.160 0.000 1.236 252 N CA 0.317 53.260 53.050 -0.179 0.000 0.938 252 N CB 0.640 38.925 38.487 -0.337 0.000 1.128 252 N HN 0.299 nan 8.380 nan 0.000 0.448 253 K N 0.523 120.869 120.400 -0.089 0.000 2.106 253 K HA 0.275 4.599 4.320 0.006 0.000 0.246 253 K C 0.771 177.333 176.600 -0.064 0.000 0.987 253 K CA -0.862 55.386 56.287 -0.065 0.000 0.904 253 K CB 1.144 33.626 32.500 -0.029 0.000 1.071 253 K HN 0.566 nan 8.250 nan 0.000 0.453 254 C N 1.009 120.281 119.300 -0.045 0.000 2.425 254 C HA -0.131 4.332 4.460 0.006 0.000 0.277 254 C C 2.383 177.373 174.990 0.001 0.000 1.280 254 C CA 1.291 60.293 59.018 -0.027 0.000 1.744 254 C CB -1.021 26.710 27.740 -0.015 0.000 1.989 254 C HN 0.910 nan 8.230 nan 0.000 0.491 255 A N 0.236 123.059 122.820 0.005 0.000 2.172 255 A HA -0.121 4.202 4.320 0.006 0.000 0.216 255 A C 1.553 179.164 177.584 0.045 0.000 1.154 255 A CA 1.499 53.549 52.037 0.022 0.000 0.701 255 A CB -0.385 18.624 19.000 0.015 0.000 0.789 255 A HN 0.557 nan 8.150 nan 0.000 0.465 256 D N -0.742 119.686 120.400 0.047 0.000 2.323 256 D HA 0.117 4.760 4.640 0.006 0.000 0.209 256 D C 0.143 176.527 176.300 0.139 0.000 0.973 256 D CA 0.411 54.468 54.000 0.095 0.000 0.874 256 D CB 0.032 40.880 40.800 0.079 0.000 0.930 256 D HN 0.288 nan 8.370 nan 0.000 0.521 257 L N -0.097 121.188 121.223 0.104 0.000 2.379 257 L HA 0.279 4.623 4.340 0.006 0.000 0.269 257 L C -0.111 176.852 176.870 0.155 0.000 1.084 257 L CA -0.376 54.558 54.840 0.156 0.000 0.802 257 L CB 1.869 44.000 42.059 0.121 0.000 1.175 257 L HN -0.076 nan 8.230 nan 0.000 0.448 258 C N 4.587 124.007 119.300 0.200 0.000 2.397 258 C HA 0.688 5.151 4.460 0.006 0.000 0.325 258 C C -0.643 174.547 174.990 0.333 0.000 1.201 258 C CA -0.677 58.473 59.018 0.220 0.000 1.377 258 C CB -0.191 27.659 27.740 0.184 0.000 2.038 258 C HN 0.560 nan 8.230 nan 0.000 0.457 259 I N 5.377 126.110 120.570 0.271 0.000 2.525 259 I HA 0.529 4.702 4.170 0.006 0.000 0.301 259 I C 0.749 176.969 176.117 0.172 0.000 0.992 259 I CA 0.066 61.518 61.300 0.253 0.000 1.162 259 I CB 1.863 39.958 38.000 0.158 0.000 1.332 259 I HN 0.839 nan 8.210 nan 0.000 0.458 260 S N 3.900 119.642 115.700 0.069 0.000 2.745 260 S HA 0.339 4.812 4.470 0.006 0.000 0.292 260 S C 0.452 175.026 174.600 -0.044 0.000 1.133 260 S CA -0.609 57.534 58.200 -0.096 0.000 0.998 260 S CB 1.777 64.794 63.200 -0.305 0.000 1.087 260 S HN 0.644 nan 8.310 nan 0.000 0.551 261 Q N 0.425 120.198 119.800 -0.045 0.000 2.280 261 Q HA 0.159 4.503 4.340 0.006 0.000 0.201 261 Q C 0.364 176.327 176.000 -0.061 0.000 0.890 261 Q CA -0.263 55.520 55.803 -0.033 0.000 0.947 261 Q CB -0.905 27.832 28.738 -0.002 0.000 1.081 261 Q HN 0.521 nan 8.270 nan 0.000 0.502 262 V N 1.878 121.724 119.914 -0.112 0.000 2.625 262 V HA 0.050 4.174 4.120 0.006 0.000 0.305 262 V C -0.076 175.912 176.094 -0.177 0.000 1.055 262 V CA 0.360 62.558 62.300 -0.170 0.000 1.209 262 V CB 0.614 32.190 31.823 -0.412 0.000 0.877 262 V HN 0.295 nan 8.190 nan 0.000 0.489 263 V N 5.606 125.455 119.914 -0.109 0.000 3.019 263 V HA 0.484 4.608 4.120 0.006 0.000 0.317 263 V C 1.069 177.113 176.094 -0.083 0.000 1.094 263 V CA -0.317 61.923 62.300 -0.100 0.000 1.000 263 V CB 1.953 33.743 31.823 -0.055 0.000 1.060 263 V HN 0.942 nan 8.190 nan 0.000 0.443 264 N N 2.516 121.168 118.700 -0.080 0.000 2.661 264 N HA -0.122 4.621 4.740 0.006 0.000 0.196 264 N C 0.752 176.257 175.510 -0.007 0.000 1.129 264 N CA 1.452 54.472 53.050 -0.050 0.000 0.938 264 N CB -0.509 37.950 38.487 -0.047 0.000 0.966 264 N HN 0.778 nan 8.380 nan 0.000 0.450 265 M N 0.559 120.160 119.600 0.003 0.000 3.722 265 M HA 0.065 4.548 4.480 0.006 0.000 0.183 265 M C -0.467 175.868 176.300 0.058 0.000 1.485 265 M CA 0.397 55.713 55.300 0.027 0.000 1.685 265 M CB -0.695 31.920 32.600 0.025 0.000 1.198 265 M HN 0.049 nan 8.290 nan 0.000 0.494 266 E N -0.084 120.157 120.200 0.067 0.000 3.170 266 E HA 0.450 4.803 4.350 0.006 0.000 0.212 266 E C -1.130 175.523 176.600 0.089 0.000 1.143 266 E CA -0.307 56.159 56.400 0.111 0.000 1.139 266 E CB 0.272 30.065 29.700 0.154 0.000 1.346 266 E HN 0.646 nan 8.360 nan 0.000 0.432 267 E N 0.000 120.242 120.200 0.069 0.000 2.725 267 E HA 0.000 4.353 4.350 0.006 0.000 0.291 267 E CA 0.000 56.432 56.400 0.053 0.000 0.976 267 E CB 0.000 29.722 29.700 0.036 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440