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 1sot_1_C DATA FIRST_RESID 43 DATA SEQUENCE TPASYNLAVR RAAPAVVNVY NRGLNTNSHN QLEIRTLGSG VIXDQRGYII DATA SEQUENCE TNKHVINDAD QIIVALQDGR VFEALLVGSD SLTDLAVLKI NATGGLPTIP DATA SEQUENCE INARRVPHIG DVVLAIGNPY NLGQTITQGI ISATGRIGLN PTGRQNFLQT DATA SEQUENCE DASINHGNSG GALVNSLGEL XGINTLSFDX XXXXXXXEGI GFAIPFQLAT DATA SEQUENCE KIXDKLIRDG RVIRGYIGIG GRXXXXXXXX XXXXXXXXGI VVNEVSPDGP DATA SEQUENCE AANAGIQVND LIISVDNKPA ISALETXDQV AEIRPGSVIP VXXXXXXXXL DATA SEQUENCE TLQVTIQEYP AT 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 43 T HA 0.000 nan 4.350 nan 0.000 0.228 43 T C 0.000 174.676 174.700 -0.039 0.000 1.109 43 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 43 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 44 P HA 0.569 nan 4.420 nan 0.000 0.265 44 P C 0.073 177.325 177.300 -0.079 0.000 1.193 44 P CA -0.288 62.782 63.100 -0.049 0.000 0.765 44 P CB 0.084 31.759 31.700 -0.040 0.000 0.823 45 A N 2.102 124.865 122.820 -0.094 0.000 2.520 45 A HA 0.456 4.776 4.320 0.001 0.000 0.235 45 A C 0.463 177.918 177.584 -0.215 0.000 1.065 45 A CA 0.463 52.405 52.037 -0.159 0.000 0.764 45 A CB -0.080 18.831 19.000 -0.147 0.000 1.002 45 A HN 0.589 nan 8.150 nan 0.000 0.502 46 S N 0.304 115.789 115.700 -0.358 0.000 2.565 46 S HA 0.500 4.971 4.470 0.001 0.000 0.274 46 S C -1.176 173.120 174.600 -0.507 0.000 1.144 46 S CA -0.528 57.463 58.200 -0.347 0.000 0.849 46 S CB 0.400 63.512 63.200 -0.147 0.000 1.103 46 S HN 0.595 nan 8.310 nan 0.000 0.455 47 Y N 3.004 123.303 120.300 -0.002 0.000 2.720 47 Y HA 0.393 4.944 4.550 0.001 0.000 0.277 47 Y C 1.927 177.825 175.900 -0.004 0.000 1.144 47 Y CA -0.463 57.635 58.100 -0.003 0.000 1.221 47 Y CB 0.181 38.639 38.460 -0.003 0.000 1.163 47 Y HN 0.748 nan 8.280 nan 0.000 0.537 48 N N 0.851 119.586 118.700 0.057 0.000 2.289 48 N HA -0.171 4.569 4.740 0.001 0.000 0.184 48 N C 1.929 177.463 175.510 0.040 0.000 1.016 48 N CA 0.868 53.945 53.050 0.044 0.000 0.872 48 N CB 0.113 38.608 38.487 0.013 0.000 0.973 48 N HN 0.491 nan 8.380 nan 0.000 0.433 49 L N 1.681 122.926 121.223 0.037 0.000 1.990 49 L HA -0.135 4.206 4.340 0.001 0.000 0.213 49 L C 2.425 179.318 176.870 0.038 0.000 1.072 49 L CA 2.238 57.097 54.840 0.031 0.000 0.755 49 L CB -1.074 41.003 42.059 0.029 0.000 0.889 49 L HN 0.166 nan 8.230 nan 0.000 0.432 50 A N -1.068 121.791 122.820 0.064 0.000 1.908 50 A HA -0.176 4.145 4.320 0.001 0.000 0.218 50 A C 2.263 179.865 177.584 0.031 0.000 1.181 50 A CA 2.222 54.287 52.037 0.046 0.000 0.627 50 A CB -1.241 17.796 19.000 0.062 0.000 0.818 50 A HN 0.374 nan 8.150 nan 0.000 0.445 51 V N 0.007 119.948 119.914 0.044 0.000 2.295 51 V HA -0.292 3.828 4.120 0.001 0.000 0.246 51 V C 2.626 178.732 176.094 0.019 0.000 1.049 51 V CA 2.301 64.619 62.300 0.031 0.000 1.024 51 V CB -0.858 30.989 31.823 0.040 0.000 0.648 51 V HN 0.542 nan 8.190 nan 0.000 0.447 52 R N -0.256 120.256 120.500 0.019 0.000 2.105 52 R HA -0.142 4.199 4.340 0.001 0.000 0.239 52 R C 2.518 178.821 176.300 0.006 0.000 1.135 52 R CA 1.529 57.636 56.100 0.012 0.000 0.967 52 R CB -0.341 29.965 30.300 0.011 0.000 0.861 52 R HN 0.504 nan 8.270 nan 0.000 0.442 53 R N -0.313 120.190 120.500 0.004 0.000 2.093 53 R HA 0.031 4.371 4.340 0.001 0.000 0.224 53 R C 2.090 178.384 176.300 -0.010 0.000 1.101 53 R CA 1.263 57.361 56.100 -0.004 0.000 0.979 53 R CB -0.014 30.282 30.300 -0.007 0.000 0.877 53 R HN 0.182 nan 8.270 nan 0.000 0.441 54 A N 0.607 123.422 122.820 -0.009 0.000 1.973 54 A HA 0.247 4.567 4.320 0.001 0.000 0.210 54 A C 2.204 179.782 177.584 -0.010 0.000 1.200 54 A CA 0.634 52.661 52.037 -0.016 0.000 0.707 54 A CB -0.200 18.785 19.000 -0.025 0.000 0.862 54 A HN 0.269 nan 8.150 nan 0.000 0.461 55 A N 0.814 123.633 122.820 -0.002 0.000 1.978 55 A HA -0.052 4.268 4.320 0.001 0.000 0.220 55 A C -0.017 177.569 177.584 0.003 0.000 1.170 55 A CA 1.989 54.027 52.037 0.002 0.000 0.636 55 A CB -1.605 17.400 19.000 0.008 0.000 0.810 55 A HN 0.434 nan 8.150 nan 0.000 0.448 56 P HA -0.056 nan 4.420 nan 0.000 0.220 56 P C 1.340 178.644 177.300 0.006 0.000 1.148 56 P CA 1.572 64.676 63.100 0.008 0.000 0.803 56 P CB -0.017 31.688 31.700 0.008 0.000 0.782 57 A N -1.164 121.654 122.820 -0.002 0.000 2.238 57 A HA 0.089 4.410 4.320 0.001 0.000 0.208 57 A C 0.816 178.394 177.584 -0.009 0.000 1.177 57 A CA 0.425 52.458 52.037 -0.007 0.000 0.804 57 A CB -0.573 18.418 19.000 -0.015 0.000 0.823 57 A HN 0.023 nan 8.150 nan 0.000 0.482 58 V N 1.351 121.261 119.914 -0.007 0.000 2.407 58 V HA 0.444 4.564 4.120 0.001 0.000 0.278 58 V C 0.201 176.289 176.094 -0.010 0.000 1.037 58 V CA -0.332 61.962 62.300 -0.010 0.000 0.900 58 V CB 1.077 32.894 31.823 -0.010 0.000 0.983 58 V HN 0.358 nan 8.190 nan 0.000 0.459 59 V N 2.300 122.204 119.914 -0.018 0.000 3.113 59 V HA 0.670 4.790 4.120 0.001 0.000 0.316 59 V C -0.174 175.881 176.094 -0.066 0.000 1.125 59 V CA -1.056 61.231 62.300 -0.023 0.000 1.026 59 V CB 2.175 33.998 31.823 -0.000 0.000 1.080 59 V HN 0.716 nan 8.190 nan 0.000 0.444 60 N N 0.515 119.152 118.700 -0.104 0.000 2.518 60 N HA 0.573 5.313 4.740 0.001 0.000 0.283 60 N C -1.189 174.138 175.510 -0.305 0.000 1.119 60 N CA -0.096 52.799 53.050 -0.259 0.000 0.983 60 N CB 1.829 40.087 38.487 -0.382 0.000 1.139 60 N HN 0.640 nan 8.380 nan 0.000 0.465 61 V N 3.717 123.397 119.914 -0.390 0.000 2.444 61 V HA 0.336 4.456 4.120 0.001 0.000 0.294 61 V C -1.194 174.687 176.094 -0.356 0.000 1.022 61 V CA -0.683 61.467 62.300 -0.251 0.000 0.850 61 V CB 0.771 32.519 31.823 -0.125 0.000 0.992 61 V HN 0.477 nan 8.190 nan 0.000 0.426 62 Y N 2.789 123.098 120.300 0.015 0.000 2.328 62 Y HA 0.375 4.925 4.550 0.000 0.000 0.337 62 Y C 0.555 176.468 175.900 0.022 0.000 0.966 62 Y CA -0.572 57.545 58.100 0.028 0.000 1.136 62 Y CB 1.186 39.668 38.460 0.036 0.000 1.170 62 Y HN 0.676 nan 8.280 nan 0.000 0.470 63 N N 4.335 123.120 118.700 0.143 0.000 2.437 63 N HA 0.323 5.064 4.740 0.001 0.000 0.243 63 N C -0.818 174.751 175.510 0.100 0.000 1.041 63 N CA -0.551 52.554 53.050 0.092 0.000 0.940 63 N CB 0.404 38.920 38.487 0.049 0.000 1.133 63 N HN 0.663 nan 8.380 nan 0.000 0.506 64 R N 1.749 122.303 120.500 0.089 0.000 2.643 64 R HA 0.579 4.919 4.340 0.001 0.000 0.272 64 R C -0.241 176.090 176.300 0.050 0.000 0.995 64 R CA -0.908 55.233 56.100 0.069 0.000 1.032 64 R CB 1.914 32.248 30.300 0.057 0.000 1.126 64 R HN 0.491 nan 8.270 nan 0.000 0.505 65 G N 1.126 109.953 108.800 0.045 0.000 2.732 65 G HA2 0.323 4.283 3.960 0.001 0.000 0.295 65 G HA3 0.323 4.283 3.960 0.001 0.000 0.295 65 G C 0.355 175.275 174.900 0.033 0.000 1.456 65 G CA -0.605 44.517 45.100 0.037 0.000 1.050 65 G HN 0.496 nan 8.290 nan 0.000 0.525 66 L N 1.517 122.757 121.223 0.030 0.000 1.994 66 L HA -0.055 4.285 4.340 0.001 0.000 0.208 66 L C 2.069 178.957 176.870 0.029 0.000 1.071 66 L CA 0.911 55.768 54.840 0.029 0.000 0.745 66 L CB 0.005 42.079 42.059 0.026 0.000 0.892 66 L HN 0.514 nan 8.230 nan 0.000 0.431 67 N N -0.229 118.485 118.700 0.025 0.000 2.542 67 N HA -0.014 4.726 4.740 0.001 0.000 0.234 67 N C 0.132 175.654 175.510 0.020 0.000 1.257 67 N CA 0.045 53.107 53.050 0.020 0.000 0.883 67 N CB -0.086 38.410 38.487 0.016 0.000 1.197 67 N HN 0.175 nan 8.380 nan 0.000 0.488 68 T N -0.678 113.891 114.554 0.025 0.000 2.900 68 T HA 0.108 4.459 4.350 0.001 0.000 0.326 68 T C 0.403 175.114 174.700 0.020 0.000 1.145 68 T CA -0.710 61.405 62.100 0.025 0.000 0.963 68 T CB 0.131 69.018 68.868 0.032 0.000 1.512 68 T HN 0.368 nan 8.240 nan 0.000 0.552 69 N N 0.632 119.343 118.700 0.018 0.000 2.518 69 N HA 0.038 4.778 4.740 0.001 0.000 0.266 69 N C -0.762 174.740 175.510 -0.014 0.000 1.196 69 N CA -0.290 52.759 53.050 -0.001 0.000 0.947 69 N CB 0.344 38.826 38.487 -0.008 0.000 1.098 69 N HN 0.310 nan 8.380 nan 0.000 0.450 70 S N 1.247 116.916 115.700 -0.052 0.000 2.571 70 S HA -0.021 4.450 4.470 0.001 0.000 0.297 70 S C 0.186 174.648 174.600 -0.231 0.000 1.234 70 S CA -0.090 58.059 58.200 -0.085 0.000 1.120 70 S CB -0.304 62.852 63.200 -0.074 0.000 0.923 70 S HN 0.640 nan 8.310 nan 0.000 0.504 71 H N 1.586 120.658 119.070 0.004 0.000 3.723 71 H HA 0.127 4.684 4.556 0.001 0.000 0.254 71 H C 0.016 175.346 175.328 0.003 0.000 1.097 71 H CA -0.227 55.823 56.048 0.003 0.000 1.170 71 H CB 0.186 29.949 29.762 0.002 0.000 1.378 71 H HN 0.621 nan 8.280 nan 0.000 0.834 72 N N 1.823 120.581 118.700 0.096 0.000 2.754 72 N HA -0.176 4.565 4.740 0.001 0.000 0.248 72 N C -0.430 175.117 175.510 0.062 0.000 1.093 72 N CA 0.770 53.856 53.050 0.061 0.000 0.699 72 N CB -1.106 37.409 38.487 0.046 0.000 1.016 72 N HN 0.597 nan 8.380 nan 0.000 0.552 73 Q N 0.163 120.008 119.800 0.076 0.000 2.312 73 Q HA 0.464 4.804 4.340 0.001 0.000 0.263 73 Q C 0.392 176.416 176.000 0.040 0.000 0.995 73 Q CA -0.789 55.044 55.803 0.051 0.000 0.853 73 Q CB 1.660 30.427 28.738 0.049 0.000 1.300 73 Q HN 0.222 nan 8.270 nan 0.000 0.448 74 L N 2.743 123.982 121.223 0.026 0.000 2.791 74 L HA -0.052 4.288 4.340 0.001 0.000 0.276 74 L C 0.488 177.373 176.870 0.025 0.000 1.136 74 L CA 0.671 55.526 54.840 0.025 0.000 1.008 74 L CB -0.442 41.627 42.059 0.017 0.000 1.348 74 L HN 0.581 nan 8.230 nan 0.000 0.476 75 E N 4.221 124.441 120.200 0.034 0.000 2.191 75 E HA 0.343 4.693 4.350 0.001 0.000 0.278 75 E C -0.301 176.327 176.600 0.047 0.000 0.972 75 E CA -0.949 55.473 56.400 0.036 0.000 0.804 75 E CB 1.236 30.959 29.700 0.039 0.000 1.110 75 E HN 0.421 nan 8.360 nan 0.000 0.394 76 I N 5.262 125.865 120.570 0.055 0.000 2.664 76 I HA -0.047 4.123 4.170 0.001 0.000 0.284 76 I C 1.416 177.581 176.117 0.080 0.000 1.154 76 I CA 0.536 61.891 61.300 0.091 0.000 1.402 76 I CB 0.316 38.393 38.000 0.128 0.000 1.395 76 I HN 0.562 nan 8.210 nan 0.000 0.545 77 R N 3.197 123.743 120.500 0.078 0.000 2.195 77 R HA 0.190 4.531 4.340 0.001 0.000 0.197 77 R C -0.195 176.137 176.300 0.053 0.000 0.990 77 R CA 0.587 56.721 56.100 0.057 0.000 1.048 77 R CB 0.445 30.774 30.300 0.048 0.000 0.997 77 R HN 0.587 nan 8.270 nan 0.000 0.502 78 T N 0.779 115.369 114.554 0.059 0.000 3.193 78 T HA 0.351 4.702 4.350 0.001 0.000 0.332 78 T C -1.362 173.360 174.700 0.038 0.000 1.208 78 T CA -0.674 61.449 62.100 0.038 0.000 1.080 78 T CB 2.237 71.124 68.868 0.030 0.000 1.180 78 T HN -0.175 nan 8.240 nan 0.000 0.469 79 L N 1.863 123.094 121.223 0.013 0.000 2.332 79 L HA 1.009 5.350 4.340 0.001 0.000 0.269 79 L C 0.840 177.666 176.870 -0.073 0.000 1.016 79 L CA 0.226 55.039 54.840 -0.045 0.000 0.809 79 L CB 1.636 43.688 42.059 -0.010 0.000 1.280 79 L HN 0.996 nan 8.230 nan 0.000 0.447 80 G N -0.822 107.896 108.800 -0.137 0.000 2.489 80 G HA2 0.576 4.536 3.960 0.001 0.000 0.305 80 G HA3 0.576 4.536 3.960 0.001 0.000 0.305 80 G C -1.783 173.047 174.900 -0.117 0.000 1.311 80 G CA -0.383 44.661 45.100 -0.093 0.000 0.813 80 G HN 0.490 nan 8.290 nan 0.000 0.480 81 S N -1.888 113.768 115.700 -0.073 0.000 2.634 81 S HA 0.941 5.412 4.470 0.001 0.000 0.296 81 S C 0.001 174.569 174.600 -0.054 0.000 1.104 81 S CA -0.007 58.154 58.200 -0.064 0.000 0.920 81 S CB 1.888 65.071 63.200 -0.028 0.000 1.111 81 S HN 1.595 nan 8.310 nan 0.000 0.493 82 G N -0.168 108.605 108.800 -0.044 0.000 2.684 82 G HA2 0.613 4.573 3.960 0.001 0.000 0.290 82 G HA3 0.613 4.573 3.960 0.001 0.000 0.290 82 G C -1.977 172.909 174.900 -0.022 0.000 1.425 82 G CA -0.499 44.582 45.100 -0.032 0.000 0.822 82 G HN 0.625 nan 8.290 nan 0.000 0.482 83 V N 1.320 121.225 119.914 -0.015 0.000 2.444 83 V HA 0.428 4.549 4.120 0.001 0.000 0.294 83 V C 0.401 176.489 176.094 -0.009 0.000 1.022 83 V CA -0.561 61.731 62.300 -0.013 0.000 0.850 83 V CB 1.017 32.833 31.823 -0.011 0.000 0.992 83 V HN 0.666 nan 8.190 nan 0.000 0.426 87 Q N -0.496 119.304 119.800 0.001 0.000 2.488 87 Q HA 0.104 4.444 4.340 0.001 0.000 0.211 87 Q C 1.225 177.197 176.000 -0.047 0.000 0.967 87 Q CA 0.611 56.398 55.803 -0.026 0.000 0.926 87 Q CB -0.080 28.649 28.738 -0.015 0.000 0.992 87 Q HN 0.439 nan 8.270 nan 0.000 0.506 88 R N -0.698 119.786 120.500 -0.026 0.000 2.299 88 R HA 0.066 4.406 4.340 0.001 0.000 0.197 88 R C 0.924 177.063 176.300 -0.269 0.000 0.971 88 R CA 0.614 56.663 56.100 -0.084 0.000 1.030 88 R CB 0.317 30.647 30.300 0.051 0.000 0.932 88 R HN 0.315 nan 8.270 nan 0.000 0.477 89 G N 0.057 108.724 108.800 -0.221 0.000 2.141 89 G HA2 -0.288 3.673 3.960 0.001 0.000 0.231 89 G HA3 -0.288 3.673 3.960 0.001 0.000 0.231 89 G C -0.268 174.431 174.900 -0.334 0.000 0.984 89 G CA -0.440 44.476 45.100 -0.306 0.000 0.660 89 G HN 0.295 nan 8.290 nan 0.000 0.525 90 Y N -0.228 120.026 120.300 -0.076 0.000 2.319 90 Y HA 0.628 5.178 4.550 0.001 0.000 0.328 90 Y C 1.171 177.034 175.900 -0.061 0.000 1.133 90 Y CA -0.282 57.782 58.100 -0.061 0.000 1.265 90 Y CB 0.828 39.263 38.460 -0.042 0.000 1.218 90 Y HN 0.131 nan 8.280 nan 0.000 0.508 91 I N 4.697 125.336 120.570 0.116 0.000 2.498 91 I HA 0.346 4.516 4.170 0.001 0.000 0.290 91 I C -0.821 175.323 176.117 0.045 0.000 1.032 91 I CA -0.624 60.702 61.300 0.043 0.000 1.073 91 I CB 1.839 39.835 38.000 -0.006 0.000 1.251 91 I HN 0.426 nan 8.210 nan 0.000 0.426 92 I N 4.784 125.367 120.570 0.021 0.000 2.359 92 I HA 0.433 4.604 4.170 0.001 0.000 0.294 92 I C 0.201 176.313 176.117 -0.009 0.000 0.987 92 I CA -0.016 61.288 61.300 0.006 0.000 1.225 92 I CB 1.956 39.956 38.000 0.000 0.000 1.366 92 I HN 0.584 nan 8.210 nan 0.000 0.466 93 T N 4.233 118.776 114.554 -0.018 0.000 2.618 93 T HA 0.404 4.754 4.350 0.001 0.000 0.286 93 T C -0.836 173.840 174.700 -0.041 0.000 1.027 93 T CA -0.694 61.384 62.100 -0.035 0.000 1.063 93 T CB 1.337 70.175 68.868 -0.050 0.000 1.440 93 T HN 0.617 nan 8.240 nan 0.000 0.505 94 N N 0.791 119.443 118.700 -0.080 0.000 2.492 94 N HA 0.368 5.108 4.740 0.001 0.000 0.289 94 N C 0.810 176.270 175.510 -0.084 0.000 1.133 94 N CA -0.707 52.302 53.050 -0.067 0.000 0.961 94 N CB 1.495 39.909 38.487 -0.121 0.000 1.186 94 N HN 0.580 nan 8.380 nan 0.000 0.493 95 K N 0.932 121.342 120.400 0.016 0.000 2.097 95 K HA -0.198 4.122 4.320 0.001 0.000 0.206 95 K C 1.800 178.426 176.600 0.043 0.000 1.049 95 K CA 1.245 57.549 56.287 0.028 0.000 0.933 95 K CB -0.070 32.462 32.500 0.053 0.000 0.717 95 K HN 0.718 nan 8.250 nan 0.000 0.442 96 H N -0.490 118.639 119.070 0.099 0.000 2.421 96 H HA -0.060 4.496 4.556 0.001 0.000 0.298 96 H C 1.835 177.210 175.328 0.077 0.000 1.087 96 H CA 1.278 57.395 56.048 0.115 0.000 1.330 96 H CB -0.605 29.259 29.762 0.170 0.000 1.388 96 H HN 0.039 nan 8.280 nan 0.000 0.526 97 V N 2.244 121.849 119.914 -0.514 0.000 2.343 97 V HA -0.240 3.881 4.120 0.001 0.000 0.247 97 V C 2.594 178.631 176.094 -0.094 0.000 1.051 97 V CA 2.023 64.148 62.300 -0.292 0.000 1.036 97 V CB -0.600 31.044 31.823 -0.298 0.000 0.654 97 V HN 0.552 nan 8.190 nan 0.000 0.451 98 I N -2.326 118.203 120.570 -0.068 0.000 3.793 98 I HA 0.246 4.416 4.170 0.001 0.000 0.315 98 I C 0.568 176.693 176.117 0.012 0.000 1.275 98 I CA -0.408 60.882 61.300 -0.016 0.000 1.214 98 I CB -0.885 37.107 38.000 -0.014 0.000 1.018 98 I HN 0.032 nan 8.210 nan 0.000 0.439 99 N N 3.308 122.025 118.700 0.028 0.000 2.411 99 N HA -0.063 4.678 4.740 0.001 0.000 0.261 99 N C 0.110 175.643 175.510 0.039 0.000 1.248 99 N CA 0.886 53.961 53.050 0.042 0.000 0.885 99 N CB 0.018 38.547 38.487 0.070 0.000 1.062 99 N HN 0.294 nan 8.380 nan 0.000 0.471 100 D N -0.200 120.219 120.400 0.033 0.000 3.059 100 D HA -0.241 4.399 4.640 0.001 0.000 0.220 100 D C 1.048 177.367 176.300 0.032 0.000 1.169 100 D CA 0.976 54.995 54.000 0.031 0.000 0.902 100 D CB -1.175 39.645 40.800 0.034 0.000 1.116 100 D HN 0.619 nan 8.370 nan 0.000 0.417 101 A N 1.632 124.471 122.820 0.032 0.000 1.859 101 A HA -0.218 4.102 4.320 0.001 0.000 0.218 101 A C 1.655 179.259 177.584 0.035 0.000 1.209 101 A CA 3.544 55.603 52.037 0.036 0.000 0.639 101 A CB -0.325 18.696 19.000 0.035 0.000 0.835 101 A HN 0.621 nan 8.150 nan 0.000 0.450 102 D N -3.032 117.386 120.400 0.030 0.000 2.792 102 D HA -0.212 4.428 4.640 0.001 0.000 0.192 102 D C 0.092 176.409 176.300 0.029 0.000 1.007 102 D CA 1.978 55.994 54.000 0.027 0.000 1.020 102 D CB -1.569 39.247 40.800 0.026 0.000 1.089 102 D HN 0.896 nan 8.370 nan 0.000 0.438 103 Q N -0.266 119.555 119.800 0.036 0.000 2.857 103 Q HA 0.415 4.755 4.340 0.001 0.000 0.214 103 Q C -1.716 174.317 176.000 0.054 0.000 0.912 103 Q CA -0.536 55.291 55.803 0.040 0.000 1.183 103 Q CB 0.413 29.172 28.738 0.035 0.000 1.689 103 Q HN 0.330 nan 8.270 nan 0.000 0.565 104 I N 4.689 125.294 120.570 0.057 0.000 2.404 104 I HA 0.520 4.690 4.170 0.001 0.000 0.293 104 I C -0.246 175.928 176.117 0.095 0.000 0.992 104 I CA -0.876 60.469 61.300 0.075 0.000 1.149 104 I CB 1.438 39.469 38.000 0.053 0.000 1.315 104 I HN 0.433 nan 8.210 nan 0.000 0.446 105 I N 6.421 127.079 120.570 0.148 0.000 2.603 105 I HA 0.523 4.693 4.170 0.001 0.000 0.300 105 I C -0.293 175.971 176.117 0.245 0.000 1.017 105 I CA -0.902 60.506 61.300 0.181 0.000 1.098 105 I CB 2.069 40.163 38.000 0.157 0.000 1.279 105 I HN 0.155 nan 8.210 nan 0.000 0.437 106 V N 3.839 123.886 119.914 0.222 0.000 2.588 106 V HA 0.755 4.876 4.120 0.001 0.000 0.304 106 V C -0.095 176.140 176.094 0.236 0.000 1.042 106 V CA -0.609 61.808 62.300 0.194 0.000 0.877 106 V CB 1.912 33.819 31.823 0.139 0.000 0.996 106 V HN 0.900 nan 8.190 nan 0.000 0.425 107 A N 6.166 129.099 122.820 0.188 0.000 2.330 107 A HA 0.860 5.180 4.320 0.001 0.000 0.313 107 A C -0.726 176.907 177.584 0.082 0.000 1.124 107 A CA -0.542 51.575 52.037 0.134 0.000 0.774 107 A CB 0.774 19.856 19.000 0.137 0.000 1.198 107 A HN 0.778 nan 8.150 nan 0.000 0.465 108 L N 1.567 122.850 121.223 0.099 0.000 2.421 108 L HA 0.280 4.621 4.340 0.001 0.000 0.263 108 L C 1.104 177.993 176.870 0.031 0.000 1.122 108 L CA -1.025 53.860 54.840 0.076 0.000 0.804 108 L CB 0.492 42.625 42.059 0.123 0.000 1.150 108 L HN 0.705 nan 8.230 nan 0.000 0.457 109 Q N 1.398 121.212 119.800 0.023 0.000 2.234 109 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 109 Q C 1.187 177.195 176.000 0.013 0.000 0.980 109 Q CA 1.545 57.356 55.803 0.013 0.000 0.869 109 Q CB -0.444 28.302 28.738 0.014 0.000 0.912 109 Q HN 0.814 nan 8.270 nan 0.000 0.436 110 D N -1.456 118.957 120.400 0.022 0.000 2.352 110 D HA 0.078 4.718 4.640 0.001 0.000 0.232 110 D C 1.159 177.460 176.300 0.002 0.000 1.055 110 D CA 0.846 54.855 54.000 0.016 0.000 0.891 110 D CB -0.100 40.715 40.800 0.024 0.000 0.897 110 D HN 0.254 nan 8.370 nan 0.000 0.529 111 G N 0.045 108.841 108.800 -0.007 0.000 2.317 111 G HA2 -0.327 3.633 3.960 0.001 0.000 0.227 111 G HA3 -0.327 3.633 3.960 0.001 0.000 0.227 111 G C 0.464 175.324 174.900 -0.067 0.000 1.042 111 G CA -0.119 44.961 45.100 -0.032 0.000 0.623 111 G HN 0.468 nan 8.290 nan 0.000 0.509 112 R N 0.312 120.768 120.500 -0.073 0.000 2.640 112 R HA 0.421 4.761 4.340 0.001 0.000 0.270 112 R C -0.159 175.991 176.300 -0.250 0.000 1.024 112 R CA 0.452 56.425 56.100 -0.211 0.000 1.085 112 R CB 0.951 31.124 30.300 -0.212 0.000 0.963 112 R HN 0.178 nan 8.270 nan 0.000 0.426 113 V N 4.226 123.877 119.914 -0.438 0.000 2.604 113 V HA 0.525 4.645 4.120 0.001 0.000 0.305 113 V C -0.691 175.103 176.094 -0.500 0.000 1.043 113 V CA -0.668 61.461 62.300 -0.286 0.000 0.888 113 V CB 1.417 33.134 31.823 -0.176 0.000 0.995 113 V HN 0.521 nan 8.190 nan 0.000 0.429 114 F N 0.987 120.936 119.950 -0.002 0.000 2.599 114 F HA 0.517 5.044 4.527 0.001 0.000 0.311 114 F C 0.137 175.939 175.800 0.002 0.000 1.076 114 F CA -0.723 57.273 58.000 -0.006 0.000 0.937 114 F CB 1.846 40.838 39.000 -0.013 0.000 1.282 114 F HN 0.507 nan 8.300 nan 0.000 0.460 115 E N 1.431 121.759 120.200 0.214 0.000 2.313 115 E HA 0.716 5.067 4.350 0.001 0.000 0.272 115 E C -1.294 175.371 176.600 0.108 0.000 1.038 115 E CA -0.572 55.900 56.400 0.120 0.000 0.863 115 E CB 1.413 31.157 29.700 0.075 0.000 1.060 115 E HN 0.738 nan 8.360 nan 0.000 0.402 116 A N 3.943 126.804 122.820 0.070 0.000 2.365 116 A HA 0.478 4.799 4.320 0.001 0.000 0.318 116 A C -1.337 176.259 177.584 0.019 0.000 1.091 116 A CA -0.785 51.271 52.037 0.031 0.000 0.763 116 A CB 1.205 20.222 19.000 0.029 0.000 1.248 116 A HN 0.576 nan 8.150 nan 0.000 0.442 117 L N 2.415 123.638 121.223 0.000 0.000 2.292 117 L HA 0.516 4.856 4.340 0.001 0.000 0.284 117 L C -0.416 176.467 176.870 0.021 0.000 1.065 117 L CA -0.391 54.454 54.840 0.009 0.000 0.806 117 L CB 1.033 43.091 42.059 -0.002 0.000 1.175 117 L HN 0.694 nan 8.230 nan 0.000 0.431 118 L N 6.494 127.732 121.223 0.026 0.000 2.315 118 L HA 0.179 4.519 4.340 0.001 0.000 0.283 118 L C 0.862 177.756 176.870 0.041 0.000 1.089 118 L CA -0.156 54.702 54.840 0.031 0.000 0.833 118 L CB 1.438 43.511 42.059 0.024 0.000 1.170 118 L HN 0.811 nan 8.230 nan 0.000 0.442 119 V N 4.094 124.044 119.914 0.060 0.000 3.471 119 V HA 0.524 4.645 4.120 0.001 0.000 0.258 119 V C 0.578 176.694 176.094 0.036 0.000 1.192 119 V CA 1.034 63.374 62.300 0.068 0.000 1.116 119 V CB 0.014 31.922 31.823 0.142 0.000 0.792 119 V HN 0.907 nan 8.190 nan 0.000 0.459 120 G N -0.317 108.497 108.800 0.023 0.000 2.325 120 G HA2 0.497 4.458 3.960 0.001 0.000 0.297 120 G HA3 0.497 4.458 3.960 0.001 0.000 0.297 120 G C -0.941 173.959 174.900 -0.000 0.000 1.448 120 G CA 0.019 45.122 45.100 0.006 0.000 0.838 120 G HN 1.314 nan 8.290 nan 0.000 0.579 121 S N -0.939 114.756 115.700 -0.008 0.000 2.596 121 S HA 0.795 5.266 4.470 0.001 0.000 0.270 121 S C -2.022 172.566 174.600 -0.020 0.000 1.155 121 S CA -0.675 57.519 58.200 -0.011 0.000 0.827 121 S CB 2.678 65.875 63.200 -0.004 0.000 1.130 121 S HN 1.007 nan 8.310 nan 0.000 0.467 122 D N -0.281 120.105 120.400 -0.023 0.000 2.736 122 D HA 0.563 5.203 4.640 0.001 0.000 0.243 122 D C 0.505 176.783 176.300 -0.037 0.000 1.304 122 D CA -0.390 53.589 54.000 -0.035 0.000 0.934 122 D CB 2.118 42.892 40.800 -0.042 0.000 1.382 122 D HN 0.318 nan 8.370 nan 0.000 0.571 123 S N 2.384 118.048 115.700 -0.061 0.000 2.368 123 S HA -0.071 4.400 4.470 0.001 0.000 0.224 123 S C 1.917 176.460 174.600 -0.095 0.000 1.029 123 S CA 0.662 58.798 58.200 -0.107 0.000 0.988 123 S CB -0.137 62.971 63.200 -0.154 0.000 0.838 123 S HN 0.591 nan 8.310 nan 0.000 0.462 124 L N 1.078 122.258 121.223 -0.073 0.000 2.127 124 L HA -0.116 4.225 4.340 0.001 0.000 0.211 124 L C 2.181 179.106 176.870 0.092 0.000 1.089 124 L CA 1.571 56.390 54.840 -0.035 0.000 0.757 124 L CB -0.992 41.008 42.059 -0.099 0.000 0.899 124 L HN 0.475 nan 8.230 nan 0.000 0.434 125 T N -6.231 108.362 114.554 0.064 0.000 3.084 125 T HA 0.104 4.454 4.350 0.001 0.000 0.270 125 T C 0.623 175.342 174.700 0.032 0.000 1.008 125 T CA 0.099 62.243 62.100 0.074 0.000 0.900 125 T CB 0.200 69.043 68.868 -0.041 0.000 1.084 125 T HN 0.181 nan 8.240 nan 0.000 0.538 126 D N 0.595 121.039 120.400 0.074 0.000 2.792 126 D HA -0.156 4.485 4.640 0.001 0.000 0.231 126 D C -0.420 175.918 176.300 0.064 0.000 1.160 126 D CA 0.524 54.594 54.000 0.116 0.000 0.697 126 D CB -1.775 39.178 40.800 0.255 0.000 1.070 126 D HN 0.614 nan 8.370 nan 0.000 0.426 127 L N -0.815 120.412 121.223 0.007 0.000 2.358 127 L HA 0.853 5.194 4.340 0.001 0.000 0.268 127 L C 0.558 177.421 176.870 -0.011 0.000 1.032 127 L CA -0.423 54.409 54.840 -0.013 0.000 0.805 127 L CB 1.736 43.772 42.059 -0.040 0.000 1.253 127 L HN 0.143 nan 8.230 nan 0.000 0.452 128 A N 1.154 123.966 122.820 -0.014 0.000 2.574 128 A HA 0.745 5.066 4.320 0.001 0.000 0.297 128 A C -1.466 176.116 177.584 -0.003 0.000 1.062 128 A CA -0.440 51.592 52.037 -0.009 0.000 0.686 128 A CB 1.838 20.831 19.000 -0.011 0.000 1.285 128 A HN 0.307 nan 8.150 nan 0.000 0.403 129 V N 2.510 122.430 119.914 0.010 0.000 2.513 129 V HA 0.602 4.722 4.120 0.001 0.000 0.299 129 V C -0.228 175.908 176.094 0.070 0.000 1.035 129 V CA -0.334 61.990 62.300 0.040 0.000 0.889 129 V CB 1.378 33.216 31.823 0.025 0.000 0.988 129 V HN 0.783 nan 8.190 nan 0.000 0.440 130 L N 3.507 124.782 121.223 0.086 0.000 2.301 130 L HA 0.741 5.082 4.340 0.001 0.000 0.264 130 L C -0.507 176.400 176.870 0.062 0.000 1.016 130 L CA -0.904 53.971 54.840 0.058 0.000 0.821 130 L CB 2.317 44.386 42.059 0.017 0.000 1.346 130 L HN 0.533 nan 8.230 nan 0.000 0.429 131 K N 1.902 122.281 120.400 -0.036 0.000 2.513 131 K HA 0.678 4.998 4.320 0.001 0.000 0.251 131 K C -1.542 174.942 176.600 -0.192 0.000 0.939 131 K CA -0.490 55.675 56.287 -0.203 0.000 0.793 131 K CB 2.367 34.688 32.500 -0.299 0.000 1.241 131 K HN 0.610 nan 8.250 nan 0.000 0.431 132 I N -0.466 119.937 120.570 -0.278 0.000 3.145 132 I HA 0.512 4.682 4.170 0.001 0.000 0.313 132 I C -0.593 175.320 176.117 -0.340 0.000 1.122 132 I CA -1.238 59.886 61.300 -0.294 0.000 0.987 132 I CB 1.746 39.465 38.000 -0.468 0.000 1.236 132 I HN 0.493 nan 8.210 nan 0.000 0.453 133 N N 2.564 121.103 118.700 -0.268 0.000 2.434 133 N HA 0.187 4.927 4.740 0.001 0.000 0.268 133 N C 0.337 175.688 175.510 -0.266 0.000 1.256 133 N CA 0.509 53.463 53.050 -0.161 0.000 0.914 133 N CB 1.296 39.815 38.487 0.054 0.000 1.088 133 N HN 0.806 nan 8.380 nan 0.000 0.478 134 A N 3.081 125.784 122.820 -0.196 0.000 2.345 134 A HA 0.082 4.403 4.320 0.001 0.000 0.225 134 A C 1.775 179.319 177.584 -0.066 0.000 1.243 134 A CA 0.063 51.999 52.037 -0.168 0.000 0.875 134 A CB -0.426 18.476 19.000 -0.163 0.000 0.929 134 A HN 0.726 nan 8.150 nan 0.000 0.502 135 T N 0.526 115.066 114.554 -0.023 0.000 2.565 135 T HA -0.212 4.139 4.350 0.001 0.000 0.265 135 T C 1.759 176.474 174.700 0.025 0.000 1.082 135 T CA 2.123 64.229 62.100 0.010 0.000 1.173 135 T CB -0.489 68.400 68.868 0.034 0.000 0.864 135 T HN 0.589 nan 8.240 nan 0.000 0.425 136 G N 0.588 109.424 108.800 0.060 0.000 3.155 136 G HA2 0.411 4.371 3.960 0.001 0.000 0.213 136 G HA3 0.411 4.371 3.960 0.001 0.000 0.213 136 G C 0.591 175.517 174.900 0.044 0.000 1.196 136 G CA 0.212 45.346 45.100 0.058 0.000 0.846 136 G HN 0.907 nan 8.290 nan 0.000 0.516 137 G N -0.832 107.980 108.800 0.021 0.000 2.862 137 G HA2 -0.106 3.854 3.960 0.001 0.000 0.686 137 G HA3 -0.106 3.854 3.960 0.001 0.000 0.686 137 G C -0.615 174.291 174.900 0.010 0.000 1.134 137 G CA -0.556 44.549 45.100 0.008 0.000 0.791 137 G HN 0.578 nan 8.290 nan 0.000 0.592 138 L N 3.804 125.018 121.223 -0.015 0.000 2.370 138 L HA 0.646 4.987 4.340 0.001 0.000 0.266 138 L C -1.772 175.090 176.870 -0.012 0.000 1.002 138 L CA -2.211 52.616 54.840 -0.022 0.000 0.818 138 L CB 2.740 44.749 42.059 -0.082 0.000 1.325 138 L HN 0.504 nan 8.230 nan 0.000 0.418 139 P HA 0.166 nan 4.420 nan 0.000 0.276 139 P C -0.798 176.495 177.300 -0.013 0.000 1.230 139 P CA -0.143 62.956 63.100 -0.001 0.000 0.776 139 P CB 1.494 33.199 31.700 0.009 0.000 0.888 140 T N 2.776 117.322 114.554 -0.014 0.000 2.887 140 T HA 0.400 4.750 4.350 0.001 0.000 0.288 140 T C -0.037 174.650 174.700 -0.021 0.000 1.021 140 T CA -0.511 61.579 62.100 -0.017 0.000 1.000 140 T CB 0.862 69.721 68.868 -0.015 0.000 1.034 140 T HN 0.245 nan 8.240 nan 0.000 0.467 141 I N 4.834 125.389 120.570 -0.026 0.000 2.496 141 I HA 0.325 4.495 4.170 0.001 0.000 0.285 141 I C -2.222 173.863 176.117 -0.054 0.000 1.080 141 I CA -1.879 59.397 61.300 -0.039 0.000 1.404 141 I CB 0.848 38.822 38.000 -0.044 0.000 1.403 141 I HN 0.410 nan 8.210 nan 0.000 0.539 142 P HA 0.321 nan 4.420 nan 0.000 0.271 142 P C -1.036 176.188 177.300 -0.125 0.000 1.216 142 P CA 0.107 63.162 63.100 -0.075 0.000 0.771 142 P CB 0.502 32.162 31.700 -0.066 0.000 0.864 143 I N 2.816 123.311 120.570 -0.125 0.000 2.644 143 I HA 0.396 4.567 4.170 0.001 0.000 0.291 143 I C -1.415 174.611 176.117 -0.153 0.000 1.180 143 I CA -0.648 60.532 61.300 -0.199 0.000 1.040 143 I CB 1.805 39.711 38.000 -0.156 0.000 1.255 143 I HN 0.130 nan 8.210 nan 0.000 0.422 144 N N 5.559 124.130 118.700 -0.216 0.000 2.524 144 N HA 0.445 5.185 4.740 0.001 0.000 0.261 144 N C 0.331 175.852 175.510 0.018 0.000 0.998 144 N CA -0.076 52.923 53.050 -0.085 0.000 0.915 144 N CB 2.077 40.522 38.487 -0.070 0.000 1.187 144 N HN 0.759 nan 8.380 nan 0.000 0.507 145 A N 3.637 126.524 122.820 0.113 0.000 2.067 145 A HA -0.041 4.279 4.320 0.001 0.000 0.219 145 A C 1.798 179.495 177.584 0.188 0.000 1.158 145 A CA 1.100 53.280 52.037 0.238 0.000 0.661 145 A CB 0.014 19.098 19.000 0.140 0.000 0.801 145 A HN 0.704 nan 8.150 nan 0.000 0.452 146 R N -1.285 119.285 120.500 0.116 0.000 2.300 146 R HA 0.126 4.466 4.340 0.001 0.000 0.199 146 R C 0.712 177.066 176.300 0.090 0.000 0.920 146 R CA -0.154 55.996 56.100 0.084 0.000 1.046 146 R CB 0.048 30.379 30.300 0.050 0.000 0.984 146 R HN 0.331 nan 8.270 nan 0.000 0.493 147 R N 1.204 121.777 120.500 0.122 0.000 2.421 147 R HA 0.056 4.396 4.340 0.001 0.000 0.305 147 R C -0.888 175.476 176.300 0.108 0.000 1.039 147 R CA 0.134 56.291 56.100 0.095 0.000 1.003 147 R CB 0.537 30.866 30.300 0.049 0.000 0.959 147 R HN -0.146 nan 8.270 nan 0.000 0.427 148 V N 8.675 128.588 119.914 -0.002 0.000 2.368 148 V HA 0.301 4.422 4.120 0.001 0.000 0.266 148 V C -1.919 173.975 176.094 -0.333 0.000 1.045 148 V CA -1.861 60.355 62.300 -0.140 0.000 0.899 148 V CB 1.094 32.810 31.823 -0.178 0.000 1.006 148 V HN 0.826 nan 8.190 nan 0.000 0.470 149 P HA 0.339 nan 4.420 nan 0.000 0.275 149 P C -0.651 176.437 177.300 -0.353 0.000 1.228 149 P CA -0.017 62.980 63.100 -0.171 0.000 0.786 149 P CB 0.449 32.151 31.700 0.002 0.000 0.927 150 H N 1.035 120.128 119.070 0.039 0.000 2.768 150 H HA 0.359 4.915 4.556 0.001 0.000 0.371 150 H C 0.304 175.642 175.328 0.017 0.000 1.151 150 H CA -0.762 55.301 56.048 0.025 0.000 1.165 150 H CB 1.296 31.071 29.762 0.021 0.000 1.722 150 H HN 0.295 nan 8.280 nan 0.000 0.543 151 I N 1.284 121.944 120.570 0.151 0.000 2.752 151 I HA -0.008 4.163 4.170 0.001 0.000 0.289 151 I C 1.372 177.529 176.117 0.066 0.000 1.197 151 I CA 1.598 62.944 61.300 0.078 0.000 1.432 151 I CB 0.349 38.384 38.000 0.058 0.000 1.359 151 I HN 1.038 nan 8.210 nan 0.000 0.571 152 G N 3.975 112.798 108.800 0.038 0.000 2.213 152 G HA2 -0.205 3.755 3.960 0.001 0.000 0.226 152 G HA3 -0.205 3.755 3.960 0.001 0.000 0.226 152 G C 0.004 174.919 174.900 0.026 0.000 0.992 152 G CA -0.491 44.624 45.100 0.026 0.000 0.632 152 G HN 0.582 nan 8.290 nan 0.000 0.511 153 D N 0.955 121.380 120.400 0.041 0.000 2.424 153 D HA 0.403 5.044 4.640 0.001 0.000 0.244 153 D C 0.910 177.199 176.300 -0.017 0.000 1.134 153 D CA 0.053 54.071 54.000 0.030 0.000 0.881 153 D CB 1.607 42.433 40.800 0.044 0.000 1.191 153 D HN 0.183 nan 8.370 nan 0.000 0.445 154 V N 2.971 122.860 119.914 -0.042 0.000 2.572 154 V HA 0.235 4.355 4.120 0.001 0.000 0.291 154 V C 0.538 176.533 176.094 -0.164 0.000 1.039 154 V CA -0.210 62.010 62.300 -0.133 0.000 1.055 154 V CB 1.055 32.754 31.823 -0.206 0.000 0.969 154 V HN 0.370 nan 8.190 nan 0.000 0.482 155 V N 3.938 123.743 119.914 -0.182 0.000 2.962 155 V HA 0.694 4.814 4.120 0.001 0.000 0.313 155 V C -0.835 175.152 176.094 -0.178 0.000 1.099 155 V CA -0.961 61.249 62.300 -0.151 0.000 0.971 155 V CB 2.151 33.923 31.823 -0.084 0.000 1.028 155 V HN 0.593 nan 8.190 nan 0.000 0.430 156 L N 2.906 124.046 121.223 -0.138 0.000 2.322 156 L HA 0.861 5.201 4.340 0.001 0.000 0.281 156 L C 0.309 177.142 176.870 -0.061 0.000 1.014 156 L CA -0.821 53.955 54.840 -0.107 0.000 0.815 156 L CB 1.920 43.928 42.059 -0.085 0.000 1.247 156 L HN 0.963 nan 8.230 nan 0.000 0.421 157 A N 5.270 128.063 122.820 -0.046 0.000 2.252 157 A HA 0.704 5.025 4.320 0.001 0.000 0.309 157 A C -0.441 177.134 177.584 -0.014 0.000 1.285 157 A CA -0.334 51.687 52.037 -0.026 0.000 0.900 157 A CB 0.106 19.093 19.000 -0.022 0.000 1.157 157 A HN 0.674 nan 8.150 nan 0.000 0.536 158 I N 3.102 123.666 120.570 -0.010 0.000 2.354 158 I HA 0.489 4.659 4.170 0.001 0.000 0.286 158 I C 0.672 176.790 176.117 0.002 0.000 1.007 158 I CA -0.178 61.120 61.300 -0.003 0.000 1.167 158 I CB 1.850 39.847 38.000 -0.006 0.000 1.320 158 I HN 0.681 nan 8.210 nan 0.000 0.458 159 G N 4.030 112.836 108.800 0.009 0.000 2.513 159 G HA2 0.400 4.360 3.960 0.001 0.000 0.317 159 G HA3 0.400 4.360 3.960 0.001 0.000 0.317 159 G C -0.763 174.145 174.900 0.015 0.000 1.277 159 G CA -0.666 44.441 45.100 0.013 0.000 0.955 159 G HN 0.694 nan 8.290 nan 0.000 0.484 160 N N 3.230 121.932 118.700 0.004 0.000 3.091 160 N HA 0.238 4.978 4.740 0.001 0.000 0.255 160 N C -2.617 172.900 175.510 0.011 0.000 1.204 160 N CA -1.145 51.907 53.050 0.003 0.000 0.990 160 N CB 1.869 40.341 38.487 -0.026 0.000 1.260 160 N HN 0.320 nan 8.380 nan 0.000 0.502 161 P HA -0.045 nan 4.420 nan 0.000 0.286 161 P C -0.999 176.401 177.300 0.168 0.000 1.269 161 P CA -0.042 63.107 63.100 0.081 0.000 0.787 161 P CB 0.801 32.548 31.700 0.078 0.000 0.920 162 Y N 4.832 125.133 120.300 0.002 0.000 2.830 162 Y HA 0.063 4.613 4.550 0.000 0.000 0.371 162 Y C 1.025 176.963 175.900 0.062 0.000 1.246 162 Y CA -0.332 57.802 58.100 0.057 0.000 1.890 162 Y CB -0.299 38.243 38.460 0.137 0.000 1.995 162 Y HN 0.429 nan 8.280 nan 0.000 0.430 163 N N 0.391 119.145 118.700 0.090 0.000 2.121 163 N HA 0.000 4.741 4.740 0.001 0.000 0.254 163 N C 0.084 175.605 175.510 0.020 0.000 1.140 163 N CA 0.041 53.084 53.050 -0.012 0.000 0.785 163 N CB 0.214 38.706 38.487 0.009 0.000 1.564 163 N HN 0.454 nan 8.380 nan 0.000 0.536 164 L N 1.039 122.299 121.223 0.062 0.000 3.333 164 L HA 0.432 4.773 4.340 0.001 0.000 0.299 164 L C 0.626 177.543 176.870 0.078 0.000 1.256 164 L CA 0.129 55.003 54.840 0.057 0.000 1.037 164 L CB 0.636 42.720 42.059 0.043 0.000 1.423 164 L HN 0.437 nan 8.230 nan 0.000 0.605 165 G N 1.100 109.974 108.800 0.122 0.000 2.804 165 G HA2 -0.332 3.628 3.960 0.001 0.000 0.230 165 G HA3 -0.332 3.628 3.960 0.001 0.000 0.230 165 G C -0.292 174.656 174.900 0.080 0.000 1.386 165 G CA -0.352 44.820 45.100 0.120 0.000 0.875 165 G HN 0.328 nan 8.290 nan 0.000 0.557 166 Q N 0.323 120.158 119.800 0.059 0.000 2.255 166 Q HA 0.448 4.788 4.340 0.001 0.000 0.280 166 Q C 0.788 176.810 176.000 0.036 0.000 1.068 166 Q CA 0.775 56.601 55.803 0.039 0.000 0.911 166 Q CB 0.130 28.884 28.738 0.027 0.000 1.157 166 Q HN 1.055 nan 8.270 nan 0.000 0.380 167 T N 2.518 117.091 114.554 0.032 0.000 2.829 167 T HA 0.647 4.997 4.350 0.001 0.000 0.280 167 T C -0.204 174.508 174.700 0.020 0.000 0.999 167 T CA -0.900 61.217 62.100 0.028 0.000 0.983 167 T CB 0.889 69.775 68.868 0.030 0.000 0.968 167 T HN 0.462 nan 8.240 nan 0.000 0.446 168 I N 3.942 124.524 120.570 0.020 0.000 2.406 168 I HA 0.457 4.627 4.170 0.001 0.000 0.290 168 I C 0.358 176.481 176.117 0.011 0.000 0.999 168 I CA -0.690 60.618 61.300 0.014 0.000 1.124 168 I CB 1.816 39.829 38.000 0.021 0.000 1.289 168 I HN 0.983 nan 8.210 nan 0.000 0.441 169 T N 2.415 116.967 114.554 -0.003 0.000 2.907 169 T HA 0.506 4.857 4.350 0.001 0.000 0.292 169 T C -0.636 174.042 174.700 -0.036 0.000 1.043 169 T CA -0.808 61.285 62.100 -0.010 0.000 1.003 169 T CB 3.018 71.879 68.868 -0.011 0.000 1.084 169 T HN 0.550 nan 8.240 nan 0.000 0.483 170 Q N 0.552 120.327 119.800 -0.042 0.000 2.342 170 Q HA 0.686 5.027 4.340 0.001 0.000 0.267 170 Q C -0.592 175.357 176.000 -0.084 0.000 1.038 170 Q CA -0.561 55.186 55.803 -0.094 0.000 0.832 170 Q CB 1.796 30.476 28.738 -0.098 0.000 1.323 170 Q HN 1.174 nan 8.270 nan 0.000 0.448 171 G N 2.233 110.964 108.800 -0.114 0.000 2.664 171 G HA2 0.610 4.571 3.960 0.001 0.000 0.303 171 G HA3 0.610 4.571 3.960 0.001 0.000 0.303 171 G C -1.172 173.670 174.900 -0.096 0.000 1.243 171 G CA -0.326 44.724 45.100 -0.084 0.000 0.826 171 G HN 0.724 nan 8.290 nan 0.000 0.498 172 I N -2.442 118.087 120.570 -0.069 0.000 3.174 172 I HA 0.685 4.856 4.170 0.001 0.000 0.313 172 I C -0.884 175.207 176.117 -0.044 0.000 1.155 172 I CA -1.503 59.764 61.300 -0.056 0.000 0.977 172 I CB 2.287 40.267 38.000 -0.033 0.000 1.248 172 I HN 0.389 nan 8.210 nan 0.000 0.453 173 I N 2.240 122.795 120.570 -0.025 0.000 2.416 173 I HA 0.144 4.314 4.170 0.001 0.000 0.288 173 I C 0.824 176.933 176.117 -0.013 0.000 1.051 173 I CA 0.161 61.453 61.300 -0.015 0.000 1.375 173 I CB 1.630 39.636 38.000 0.010 0.000 1.407 173 I HN 0.692 nan 8.210 nan 0.000 0.516 174 S N 4.700 120.383 115.700 -0.029 0.000 2.456 174 S HA 0.283 4.754 4.470 0.001 0.000 0.224 174 S C 0.521 175.116 174.600 -0.009 0.000 1.035 174 S CA 0.076 58.259 58.200 -0.028 0.000 0.940 174 S CB 0.391 63.555 63.200 -0.060 0.000 0.799 174 S HN 0.774 nan 8.310 nan 0.000 0.508 175 A N 1.011 123.831 122.820 0.000 0.000 2.513 175 A HA 0.545 4.866 4.320 0.001 0.000 0.296 175 A C 0.725 178.333 177.584 0.040 0.000 1.052 175 A CA -0.415 51.637 52.037 0.025 0.000 0.714 175 A CB 0.577 19.596 19.000 0.031 0.000 1.279 175 A HN 0.119 nan 8.150 nan 0.000 0.397 176 T N -0.195 114.385 114.554 0.043 0.000 2.995 176 T HA 0.411 4.761 4.350 0.001 0.000 0.269 176 T C 1.306 176.037 174.700 0.052 0.000 1.091 176 T CA 1.008 63.132 62.100 0.039 0.000 1.128 176 T CB -0.675 68.206 68.868 0.021 0.000 0.891 176 T HN 2.660 nan 8.240 nan 0.000 0.492 177 G N 1.649 110.492 108.800 0.071 0.000 2.801 177 G HA2 -0.192 3.768 3.960 0.001 0.000 0.686 177 G HA3 -0.192 3.768 3.960 0.001 0.000 0.686 177 G C -0.668 174.267 174.900 0.059 0.000 1.507 177 G CA -0.872 44.288 45.100 0.100 0.000 0.980 177 G HN 0.701 nan 8.290 nan 0.000 0.589 178 R N -0.045 120.497 120.500 0.070 0.000 2.490 178 R HA 0.496 4.836 4.340 0.001 0.000 0.278 178 R C 1.614 177.925 176.300 0.019 0.000 1.069 178 R CA 0.053 56.172 56.100 0.033 0.000 1.080 178 R CB 0.696 31.017 30.300 0.034 0.000 1.030 178 R HN 0.756 nan 8.270 nan 0.000 0.491 179 I N -1.788 118.764 120.570 -0.029 0.000 3.941 179 I HA 0.343 4.513 4.170 0.001 0.000 0.335 179 I C 0.619 176.706 176.117 -0.050 0.000 1.402 179 I CA -0.483 60.777 61.300 -0.066 0.000 1.112 179 I CB 0.661 38.579 38.000 -0.136 0.000 1.043 179 I HN 0.451 nan 8.210 nan 0.000 0.395 180 G N 0.634 109.421 108.800 -0.022 0.000 2.562 180 G HA2 0.392 4.352 3.960 0.001 0.000 0.275 180 G HA3 0.392 4.352 3.960 0.001 0.000 0.275 180 G C 0.177 175.065 174.900 -0.020 0.000 1.196 180 G CA -0.509 44.578 45.100 -0.021 0.000 0.908 180 G HN 0.154 nan 8.290 nan 0.000 0.524 181 L N 0.311 121.517 121.223 -0.030 0.000 2.341 181 L HA 0.101 4.442 4.340 0.001 0.000 0.214 181 L C 1.705 178.530 176.870 -0.075 0.000 1.115 181 L CA 0.224 55.035 54.840 -0.048 0.000 0.820 181 L CB -0.401 41.628 42.059 -0.049 0.000 0.944 181 L HN 0.597 nan 8.230 nan 0.000 0.452 182 N N 2.423 121.094 118.700 -0.047 0.000 2.438 182 N HA 0.010 4.750 4.740 0.001 0.000 0.267 182 N C -2.330 173.135 175.510 -0.074 0.000 1.222 182 N CA -1.033 51.983 53.050 -0.056 0.000 0.930 182 N CB 0.804 39.299 38.487 0.014 0.000 1.083 182 N HN 0.011 nan 8.380 nan 0.000 0.476 183 P HA 0.043 nan 4.420 nan 0.000 0.267 183 P C 0.117 177.381 177.300 -0.061 0.000 1.205 183 P CA 0.002 63.028 63.100 -0.124 0.000 0.765 183 P CB 1.123 32.677 31.700 -0.243 0.000 0.828 184 T N -0.052 114.457 114.554 -0.074 0.000 3.115 184 T HA 0.495 4.846 4.350 0.001 0.000 0.256 184 T C 0.662 175.275 174.700 -0.146 0.000 0.970 184 T CA 0.458 62.511 62.100 -0.079 0.000 1.010 184 T CB -0.114 68.715 68.868 -0.065 0.000 1.151 184 T HN 0.726 nan 8.240 nan 0.000 0.479 185 G N 0.002 108.635 108.800 -0.279 0.000 2.316 185 G HA2 0.429 4.389 3.960 0.001 0.000 0.468 185 G HA3 0.429 4.389 3.960 0.001 0.000 0.468 185 G C 0.435 174.875 174.900 -0.766 0.000 1.523 185 G CA 0.281 45.139 45.100 -0.402 0.000 0.972 185 G HN 0.467 nan 8.290 nan 0.000 0.667 186 R N 0.544 120.505 120.500 -0.897 0.000 2.165 186 R HA -0.273 4.067 4.340 0.001 0.000 0.254 186 R C 2.689 178.629 176.300 -0.599 0.000 1.153 186 R CA 3.181 58.607 56.100 -1.123 0.000 0.971 186 R CB -1.740 27.939 30.300 -1.034 0.000 0.878 186 R HN 1.283 nan 8.270 nan 0.000 0.449 187 Q N 0.013 119.618 119.800 -0.325 0.000 2.173 187 Q HA -0.172 4.168 4.340 0.001 0.000 0.208 187 Q C 0.704 176.697 176.000 -0.012 0.000 0.989 187 Q CA 1.646 57.416 55.803 -0.054 0.000 0.872 187 Q CB -0.307 28.397 28.738 -0.057 0.000 0.909 187 Q HN 0.632 nan 8.270 nan 0.000 0.420 188 N N -0.208 118.418 118.700 -0.124 0.000 2.322 188 N HA 0.201 4.941 4.740 0.001 0.000 0.194 188 N C -0.269 175.346 175.510 0.176 0.000 1.126 188 N CA 0.041 53.093 53.050 0.002 0.000 0.845 188 N CB 0.116 38.591 38.487 -0.020 0.000 0.976 188 N HN 0.207 nan 8.380 nan 0.000 0.475 189 F N 0.367 120.385 119.950 0.114 0.000 2.375 189 F HA 0.250 4.777 4.527 0.001 0.000 0.313 189 F C 1.120 177.013 175.800 0.154 0.000 1.176 189 F CA -1.259 56.822 58.000 0.136 0.000 1.142 189 F CB 1.011 40.133 39.000 0.204 0.000 1.275 189 F HN -0.162 nan 8.300 nan 0.000 0.544 190 L N 1.560 122.976 121.223 0.321 0.000 2.416 190 L HA 0.167 4.508 4.340 0.001 0.000 0.272 190 L C -0.850 176.102 176.870 0.137 0.000 1.161 190 L CA -0.166 54.774 54.840 0.167 0.000 0.845 190 L CB 0.648 42.764 42.059 0.095 0.000 1.119 190 L HN 0.605 nan 8.230 nan 0.000 0.464 191 Q N 3.471 123.282 119.800 0.019 0.000 2.342 191 Q HA 0.529 4.869 4.340 0.001 0.000 0.267 191 Q C -0.917 175.005 176.000 -0.130 0.000 1.038 191 Q CA -0.622 55.084 55.803 -0.162 0.000 0.832 191 Q CB 2.384 30.987 28.738 -0.225 0.000 1.323 191 Q HN 0.681 nan 8.270 nan 0.000 0.448 192 T N -0.508 113.940 114.554 -0.178 0.000 2.843 192 T HA 0.218 4.568 4.350 0.001 0.000 0.302 192 T C -1.078 173.543 174.700 -0.132 0.000 1.232 192 T CA -0.605 61.425 62.100 -0.116 0.000 1.009 192 T CB 1.140 69.962 68.868 -0.077 0.000 1.254 192 T HN 0.729 nan 8.240 nan 0.000 0.504 193 D N 0.960 121.303 120.400 -0.094 0.000 2.363 193 D HA 0.294 4.934 4.640 0.001 0.000 0.214 193 D C 0.614 176.874 176.300 -0.066 0.000 1.093 193 D CA -0.264 53.686 54.000 -0.083 0.000 0.837 193 D CB -0.105 40.656 40.800 -0.064 0.000 0.948 193 D HN 0.582 nan 8.370 nan 0.000 0.507 194 A N 0.734 123.514 122.820 -0.067 0.000 2.395 194 A HA 0.363 4.683 4.320 0.001 0.000 0.286 194 A C 0.582 178.138 177.584 -0.047 0.000 1.193 194 A CA -0.448 51.556 52.037 -0.055 0.000 0.852 194 A CB -0.112 18.852 19.000 -0.061 0.000 1.118 194 A HN 0.125 nan 8.150 nan 0.000 0.524 195 S N 2.320 117.998 115.700 -0.037 0.000 3.545 195 S HA -0.034 4.436 4.470 0.001 0.000 0.421 195 S C 0.210 174.795 174.600 -0.025 0.000 1.160 195 S CA 0.583 58.764 58.200 -0.030 0.000 1.002 195 S CB -0.438 62.751 63.200 -0.019 0.000 0.703 195 S HN 0.476 nan 8.310 nan 0.000 0.505 196 I N 5.216 125.770 120.570 -0.027 0.000 2.390 196 I HA 0.375 4.546 4.170 0.001 0.000 0.283 196 I C 0.121 176.222 176.117 -0.028 0.000 1.016 196 I CA -0.446 60.846 61.300 -0.013 0.000 1.151 196 I CB 0.748 38.749 38.000 0.002 0.000 1.293 196 I HN 0.557 nan 8.210 nan 0.000 0.458 197 N N 4.234 122.918 118.700 -0.027 0.000 3.283 197 N HA 0.354 5.095 4.740 0.001 0.000 0.338 197 N C 0.965 176.455 175.510 -0.034 0.000 1.517 197 N CA -0.677 52.325 53.050 -0.081 0.000 0.733 197 N CB 0.491 38.947 38.487 -0.053 0.000 1.797 197 N HN 0.315 nan 8.380 nan 0.000 0.637 198 H N 0.245 119.342 119.070 0.045 0.000 2.387 198 H HA -0.011 4.546 4.556 0.000 0.000 0.299 198 H C 1.386 176.747 175.328 0.055 0.000 1.099 198 H CA 1.739 57.825 56.048 0.063 0.000 1.315 198 H CB -0.419 29.375 29.762 0.053 0.000 1.380 198 H HN 0.725 nan 8.280 nan 0.000 0.513 199 G N -0.454 108.442 108.800 0.160 0.000 3.124 199 G HA2 -0.100 3.860 3.960 0.001 0.000 0.212 199 G HA3 -0.100 3.860 3.960 0.001 0.000 0.212 199 G C 1.267 176.205 174.900 0.063 0.000 1.181 199 G CA 0.012 45.170 45.100 0.096 0.000 0.803 199 G HN 0.284 nan 8.290 nan 0.000 0.529 200 N N -0.438 118.303 118.700 0.068 0.000 2.529 200 N HA 0.032 4.773 4.740 0.001 0.000 0.231 200 N C 0.981 176.524 175.510 0.056 0.000 1.072 200 N CA -0.031 53.046 53.050 0.045 0.000 0.854 200 N CB 0.307 38.814 38.487 0.032 0.000 1.465 200 N HN 0.052 nan 8.380 nan 0.000 0.452 201 S N 0.040 115.798 115.700 0.096 0.000 3.074 201 S HA 0.223 4.693 4.470 0.001 0.000 0.359 201 S C 1.277 175.924 174.600 0.079 0.000 1.207 201 S CA 1.274 59.557 58.200 0.138 0.000 1.061 201 S CB -0.652 62.717 63.200 0.281 0.000 0.769 201 S HN 0.657 nan 8.310 nan 0.000 0.512 202 G N 3.222 112.056 108.800 0.057 0.000 2.194 202 G HA2 -0.172 3.788 3.960 0.001 0.000 0.236 202 G HA3 -0.172 3.788 3.960 0.001 0.000 0.236 202 G C 0.591 175.490 174.900 -0.001 0.000 0.987 202 G CA 0.170 45.275 45.100 0.008 0.000 0.635 202 G HN 1.248 nan 8.290 nan 0.000 0.520 203 G N -0.008 108.797 108.800 0.009 0.000 2.535 203 G HA2 0.752 4.712 3.960 0.001 0.000 0.282 203 G HA3 0.752 4.712 3.960 0.001 0.000 0.282 203 G C 0.359 175.258 174.900 -0.002 0.000 1.350 203 G CA 0.400 45.500 45.100 -0.000 0.000 1.039 203 G HN 1.522 nan 8.290 nan 0.000 0.509 204 A N -0.974 121.842 122.820 -0.007 0.000 2.312 204 A HA 0.675 4.995 4.320 0.001 0.000 0.328 204 A C -0.616 176.958 177.584 -0.016 0.000 1.158 204 A CA -0.555 51.474 52.037 -0.013 0.000 0.821 204 A CB 1.129 20.116 19.000 -0.022 0.000 1.170 204 A HN 0.564 nan 8.150 nan 0.000 0.490 205 L N 3.818 125.030 121.223 -0.017 0.000 2.316 205 L HA 0.594 4.934 4.340 0.001 0.000 0.280 205 L C -0.667 176.181 176.870 -0.037 0.000 1.006 205 L CA -0.472 54.355 54.840 -0.022 0.000 0.836 205 L CB 1.157 43.212 42.059 -0.007 0.000 1.221 205 L HN 0.733 nan 8.230 nan 0.000 0.418 206 V N 1.998 121.881 119.914 -0.052 0.000 3.074 206 V HA 0.657 4.777 4.120 0.001 0.000 0.314 206 V C -0.340 175.711 176.094 -0.071 0.000 1.117 206 V CA -0.975 61.284 62.300 -0.069 0.000 1.014 206 V CB 1.927 33.711 31.823 -0.065 0.000 1.057 206 V HN 0.843 nan 8.190 nan 0.000 0.438 207 N N 0.763 119.421 118.700 -0.070 0.000 2.495 207 N HA 0.271 5.012 4.740 0.001 0.000 0.294 207 N C 1.100 176.585 175.510 -0.042 0.000 1.276 207 N CA -0.013 53.002 53.050 -0.059 0.000 0.973 207 N CB 0.242 38.706 38.487 -0.038 0.000 1.143 207 N HN 0.939 nan 8.380 nan 0.000 0.589 208 S N -1.441 114.253 115.700 -0.010 0.000 2.547 208 S HA 0.012 4.483 4.470 0.001 0.000 0.235 208 S C 1.373 176.015 174.600 0.070 0.000 0.980 208 S CA 0.247 58.492 58.200 0.074 0.000 0.941 208 S CB -0.728 62.583 63.200 0.184 0.000 0.763 208 S HN 0.514 nan 8.310 nan 0.000 0.532 209 L N 0.391 121.629 121.223 0.024 0.000 2.529 209 L HA 0.346 4.686 4.340 0.001 0.000 0.223 209 L C 1.944 178.810 176.870 -0.007 0.000 1.113 209 L CA 0.463 55.310 54.840 0.011 0.000 0.861 209 L CB -0.443 41.614 42.059 -0.003 0.000 1.012 209 L HN 0.583 nan 8.230 nan 0.000 0.461 210 G N 0.227 109.016 108.800 -0.018 0.000 2.176 210 G HA2 -0.219 3.741 3.960 0.001 0.000 0.232 210 G HA3 -0.219 3.741 3.960 0.001 0.000 0.232 210 G C 0.037 174.895 174.900 -0.069 0.000 0.986 210 G CA -0.365 44.715 45.100 -0.032 0.000 0.643 210 G HN 0.417 nan 8.290 nan 0.000 0.522 211 E N 0.176 120.320 120.200 -0.094 0.000 2.354 211 E HA 0.529 4.880 4.350 0.001 0.000 0.269 211 E C 0.707 177.180 176.600 -0.211 0.000 1.036 211 E CA -0.688 55.613 56.400 -0.165 0.000 0.876 211 E CB 1.653 31.244 29.700 -0.182 0.000 1.009 211 E HN 0.287 nan 8.360 nan 0.000 0.416 215 I N 1.253 121.826 120.570 0.003 0.000 2.362 215 I HA 0.267 4.438 4.170 0.001 0.000 0.289 215 I C -0.005 176.105 176.117 -0.011 0.000 0.994 215 I CA -0.933 60.361 61.300 -0.010 0.000 1.158 215 I CB 0.874 38.859 38.000 -0.025 0.000 1.315 215 I HN 0.480 nan 8.210 nan 0.000 0.451 216 N N 3.459 122.166 118.700 0.011 0.000 2.492 216 N HA 0.232 4.973 4.740 0.001 0.000 0.262 216 N C -0.009 175.538 175.510 0.062 0.000 1.202 216 N CA 0.248 53.320 53.050 0.036 0.000 0.926 216 N CB 0.866 39.375 38.487 0.037 0.000 1.078 216 N HN 0.573 nan 8.380 nan 0.000 0.454 217 T N 1.419 116.029 114.554 0.094 0.000 2.912 217 T HA 0.311 4.661 4.350 0.001 0.000 0.299 217 T C 0.808 175.601 174.700 0.155 0.000 1.052 217 T CA -0.695 61.488 62.100 0.137 0.000 0.996 217 T CB 0.924 69.847 68.868 0.092 0.000 1.070 217 T HN 0.367 nan 8.240 nan 0.000 0.465 218 L N 2.570 123.858 121.223 0.109 0.000 2.007 218 L HA 0.281 4.622 4.340 0.001 0.000 0.205 218 L C 0.664 177.539 176.870 0.008 0.000 1.073 218 L CA 0.645 55.494 54.840 0.014 0.000 0.744 218 L CB -0.085 41.896 42.059 -0.130 0.000 0.898 218 L HN 0.593 nan 8.230 nan 0.000 0.435 219 S N -2.068 113.596 115.700 -0.061 0.000 2.709 219 S HA 0.431 4.901 4.470 0.001 0.000 0.305 219 S C -1.145 173.395 174.600 -0.100 0.000 0.974 219 S CA -0.630 57.496 58.200 -0.122 0.000 0.837 219 S CB 0.870 63.933 63.200 -0.228 0.000 1.032 219 S HN 0.159 nan 8.310 nan 0.000 0.461 220 F N 2.908 122.832 119.950 -0.044 0.000 3.322 220 F HA -0.022 4.506 4.527 0.001 0.000 0.273 220 F C 0.292 176.106 175.800 0.024 0.000 0.825 220 F CA -0.928 57.062 58.000 -0.016 0.000 1.541 220 F CB 0.345 39.359 39.000 0.024 0.000 1.636 220 F HN 0.841 nan 8.300 nan 0.000 0.865 231 G N 2.573 111.354 108.800 -0.033 0.000 2.299 231 G HA2 -0.288 3.672 3.960 0.001 0.000 0.237 231 G HA3 -0.288 3.672 3.960 0.001 0.000 0.237 231 G C -0.094 174.758 174.900 -0.079 0.000 1.027 231 G CA 0.179 45.251 45.100 -0.046 0.000 0.619 231 G HN 0.512 nan 8.290 nan 0.000 0.513 232 I N 1.850 122.353 120.570 -0.112 0.000 2.474 232 I HA 0.716 4.886 4.170 0.001 0.000 0.294 232 I C 0.688 176.620 176.117 -0.309 0.000 1.005 232 I CA -0.077 61.089 61.300 -0.223 0.000 1.113 232 I CB 1.757 39.586 38.000 -0.286 0.000 1.289 232 I HN 0.377 nan 8.210 nan 0.000 0.436 233 G N 4.975 113.577 108.800 -0.330 0.000 2.489 233 G HA2 0.685 4.646 3.960 0.001 0.000 0.327 233 G HA3 0.685 4.646 3.960 0.001 0.000 0.327 233 G C -1.400 173.248 174.900 -0.420 0.000 1.189 233 G CA -0.342 44.613 45.100 -0.242 0.000 0.962 233 G HN 0.272 nan 8.290 nan 0.000 0.486 234 F N -0.127 119.858 119.950 0.058 0.000 2.538 234 F HA 0.778 5.306 4.527 0.001 0.000 0.325 234 F C 0.546 176.385 175.800 0.065 0.000 1.066 234 F CA -0.592 57.477 58.000 0.114 0.000 0.946 234 F CB 2.653 41.790 39.000 0.229 0.000 1.199 234 F HN 0.677 nan 8.300 nan 0.000 0.473 235 A N 1.780 124.731 122.820 0.218 0.000 2.572 235 A HA 0.796 5.116 4.320 0.001 0.000 0.295 235 A C -1.389 176.131 177.584 -0.107 0.000 1.072 235 A CA -0.680 51.381 52.037 0.039 0.000 0.691 235 A CB 1.028 20.047 19.000 0.032 0.000 1.291 235 A HN 0.625 nan 8.150 nan 0.000 0.404 236 I N 2.323 122.745 120.570 -0.247 0.000 2.416 236 I HA 0.309 4.480 4.170 0.001 0.000 0.288 236 I C -2.080 173.962 176.117 -0.126 0.000 1.051 236 I CA -1.542 59.541 61.300 -0.363 0.000 1.375 236 I CB 1.121 38.896 38.000 -0.376 0.000 1.407 236 I HN 0.355 nan 8.210 nan 0.000 0.516 237 P HA -0.084 nan 4.420 nan 0.000 0.265 237 P C 0.613 177.887 177.300 -0.044 0.000 1.187 237 P CA -0.004 63.074 63.100 -0.037 0.000 0.766 237 P CB 0.238 31.891 31.700 -0.078 0.000 0.820 238 F N 2.243 122.163 119.950 -0.050 0.000 2.269 238 F HA -0.206 4.321 4.527 0.001 0.000 0.301 238 F C 1.492 177.265 175.800 -0.045 0.000 1.082 238 F CA 1.262 59.233 58.000 -0.049 0.000 1.360 238 F CB -1.199 37.776 39.000 -0.042 0.000 1.041 238 F HN 0.197 nan 8.300 nan 0.000 0.512 239 Q N 0.959 120.285 119.800 -0.791 0.000 2.172 239 Q HA -0.008 4.333 4.340 0.001 0.000 0.200 239 Q C 2.388 178.242 176.000 -0.242 0.000 0.964 239 Q CA 1.393 56.846 55.803 -0.584 0.000 0.855 239 Q CB -0.411 27.949 28.738 -0.630 0.000 0.918 239 Q HN 0.594 nan 8.270 nan 0.000 0.444 240 L N -0.170 120.939 121.223 -0.189 0.000 2.109 240 L HA -0.045 4.296 4.340 0.001 0.000 0.207 240 L C 2.060 178.879 176.870 -0.085 0.000 1.086 240 L CA 1.012 55.784 54.840 -0.113 0.000 0.760 240 L CB -0.382 41.623 42.059 -0.090 0.000 0.910 240 L HN 0.310 nan 8.230 nan 0.000 0.437 241 A N -0.684 122.095 122.820 -0.069 0.000 1.902 241 A HA -0.206 4.114 4.320 0.001 0.000 0.217 241 A C 2.198 179.766 177.584 -0.027 0.000 1.181 241 A CA 2.279 54.291 52.037 -0.041 0.000 0.623 241 A CB -0.903 18.095 19.000 -0.004 0.000 0.818 241 A HN 0.424 nan 8.150 nan 0.000 0.443 242 T N 0.084 114.635 114.554 -0.004 0.000 2.708 242 T HA -0.140 4.210 4.350 0.001 0.000 0.266 242 T C 1.915 176.590 174.700 -0.041 0.000 1.037 242 T CA 1.815 63.914 62.100 -0.002 0.000 1.146 242 T CB -0.212 68.681 68.868 0.042 0.000 0.865 242 T HN 0.570 nan 8.240 nan 0.000 0.435 243 K N 0.110 120.477 120.400 -0.054 0.000 2.097 243 K HA 0.024 4.344 4.320 0.001 0.000 0.205 243 K C 1.085 177.647 176.600 -0.062 0.000 1.050 243 K CA 0.549 56.800 56.287 -0.059 0.000 0.938 243 K CB -0.116 32.347 32.500 -0.062 0.000 0.718 243 K HN 0.242 nan 8.250 nan 0.000 0.442 247 K N 1.153 121.503 120.400 -0.083 0.000 2.148 247 K HA 0.099 4.419 4.320 0.001 0.000 0.204 247 K C 2.152 178.714 176.600 -0.063 0.000 1.050 247 K CA 0.734 56.983 56.287 -0.063 0.000 0.942 247 K CB 0.275 32.744 32.500 -0.051 0.000 0.724 247 K HN 0.120 nan 8.250 nan 0.000 0.446 248 L N 0.629 121.806 121.223 -0.076 0.000 2.156 248 L HA -0.112 4.229 4.340 0.001 0.000 0.208 248 L C 2.239 179.067 176.870 -0.071 0.000 1.095 248 L CA 0.844 55.646 54.840 -0.063 0.000 0.770 248 L CB -0.218 41.804 42.059 -0.061 0.000 0.914 248 L HN 0.168 nan 8.230 nan 0.000 0.439 249 I N -0.577 119.916 120.570 -0.129 0.000 2.286 249 I HA -0.246 3.924 4.170 0.001 0.000 0.245 249 I C 2.704 178.781 176.117 -0.067 0.000 1.104 249 I CA 1.122 62.337 61.300 -0.143 0.000 1.397 249 I CB -0.160 37.651 38.000 -0.316 0.000 1.072 249 I HN 0.189 nan 8.210 nan 0.000 0.417 250 R N 0.549 121.009 120.500 -0.066 0.000 2.066 250 R HA -0.118 4.222 4.340 0.001 0.000 0.232 250 R C 1.175 177.463 176.300 -0.021 0.000 1.131 250 R CA 1.515 57.593 56.100 -0.037 0.000 0.955 250 R CB -0.090 30.188 30.300 -0.038 0.000 0.851 250 R HN 0.383 nan 8.270 nan 0.000 0.432 251 D N -2.338 118.049 120.400 -0.022 0.000 2.449 251 D HA 0.139 4.779 4.640 0.001 0.000 0.210 251 D C 0.993 177.289 176.300 -0.008 0.000 1.094 251 D CA 0.790 54.783 54.000 -0.012 0.000 0.846 251 D CB 1.345 42.138 40.800 -0.011 0.000 1.003 251 D HN 0.389 nan 8.370 nan 0.000 0.504 252 G N 2.336 111.129 108.800 -0.011 0.000 2.179 252 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 252 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 252 G C 0.407 175.303 174.900 -0.007 0.000 0.977 252 G CA 0.531 45.629 45.100 -0.004 0.000 0.641 252 G HN 0.551 nan 8.290 nan 0.000 0.533 253 R N -2.030 118.462 120.500 -0.013 0.000 2.728 253 R HA 0.597 4.937 4.340 0.001 0.000 0.274 253 R C -1.305 174.982 176.300 -0.021 0.000 1.032 253 R CA -0.885 55.206 56.100 -0.015 0.000 0.866 253 R CB 0.922 31.217 30.300 -0.007 0.000 1.263 253 R HN 0.345 nan 8.270 nan 0.000 0.475 254 V N 2.743 122.641 119.914 -0.027 0.000 2.408 254 V HA 0.322 4.443 4.120 0.001 0.000 0.267 254 V C 0.300 176.380 176.094 -0.023 0.000 1.047 254 V CA -0.348 61.931 62.300 -0.035 0.000 0.937 254 V CB 0.892 32.684 31.823 -0.052 0.000 0.999 254 V HN 0.498 nan 8.190 nan 0.000 0.472 255 I N 6.515 127.077 120.570 -0.013 0.000 2.315 255 I HA 0.459 4.629 4.170 0.001 0.000 0.291 255 I C 0.422 176.546 176.117 0.011 0.000 1.006 255 I CA -0.192 61.113 61.300 0.008 0.000 1.265 255 I CB 0.787 38.795 38.000 0.013 0.000 1.387 255 I HN 0.510 nan 8.210 nan 0.000 0.475 256 R N 4.054 124.576 120.500 0.037 0.000 2.637 256 R HA 0.535 4.876 4.340 0.001 0.000 0.291 256 R C -0.011 176.373 176.300 0.140 0.000 0.963 256 R CA -0.832 55.297 56.100 0.048 0.000 0.901 256 R CB 1.972 32.247 30.300 -0.043 0.000 1.160 256 R HN 0.745 nan 8.270 nan 0.000 0.457 257 G N 1.288 110.164 108.800 0.127 0.000 2.432 257 G HA2 0.206 4.166 3.960 0.001 0.000 0.257 257 G HA3 0.206 4.166 3.960 0.001 0.000 0.257 257 G C -1.431 173.643 174.900 0.291 0.000 1.238 257 G CA 0.155 45.350 45.100 0.158 0.000 0.838 257 G HN 0.521 nan 8.290 nan 0.000 0.547 258 Y N 2.756 123.117 120.300 0.101 0.000 2.332 258 Y HA 0.460 5.011 4.550 0.001 0.000 0.325 258 Y C 0.116 176.031 175.900 0.025 0.000 1.054 258 Y CA -1.476 56.678 58.100 0.091 0.000 1.119 258 Y CB 1.487 39.968 38.460 0.036 0.000 1.168 258 Y HN 0.387 nan 8.280 nan 0.000 0.439 259 I N 3.412 123.824 120.570 -0.263 0.000 3.039 259 I HA 0.273 4.443 4.170 0.001 0.000 0.270 259 I C 1.254 177.004 176.117 -0.611 0.000 1.150 259 I CA 0.982 62.072 61.300 -0.351 0.000 1.448 259 I CB 0.472 38.394 38.000 -0.130 0.000 1.197 259 I HN 1.022 nan 8.210 nan 0.000 0.450 260 G N 2.242 110.695 108.800 -0.578 0.000 2.203 260 G HA2 -0.213 3.748 3.960 0.001 0.000 0.231 260 G HA3 -0.213 3.748 3.960 0.001 0.000 0.231 260 G C -0.043 174.789 174.900 -0.113 0.000 1.058 260 G CA -0.018 44.859 45.100 -0.371 0.000 0.781 260 G HN 0.360 nan 8.290 nan 0.000 0.496 261 I N 1.360 121.899 120.570 -0.051 0.000 2.502 261 I HA 0.400 4.571 4.170 0.001 0.000 0.276 261 I C 1.140 177.265 176.117 0.013 0.000 1.057 261 I CA -0.577 60.709 61.300 -0.023 0.000 1.163 261 I CB 1.465 39.445 38.000 -0.034 0.000 1.288 261 I HN 0.168 nan 8.210 nan 0.000 0.479 262 G N 4.308 113.122 108.800 0.023 0.000 2.778 262 G HA2 0.252 4.212 3.960 0.001 0.000 0.287 262 G HA3 0.252 4.212 3.960 0.001 0.000 0.287 262 G C 0.704 175.614 174.900 0.017 0.000 0.747 262 G CA -0.324 44.795 45.100 0.030 0.000 1.961 262 G HN 0.764 nan 8.290 nan 0.000 0.539 263 G N 0.912 109.721 108.800 0.016 0.000 2.985 263 G HA2 0.505 4.466 3.960 0.001 0.000 0.282 263 G HA3 0.505 4.466 3.960 0.001 0.000 0.282 263 G C 0.786 175.692 174.900 0.010 0.000 0.791 263 G CA 0.152 45.258 45.100 0.010 0.000 1.934 263 G HN 0.924 nan 8.290 nan 0.000 0.563 282 I N 1.305 121.875 120.570 0.001 0.000 2.382 282 I HA 0.331 4.501 4.170 0.001 0.000 0.285 282 I C 0.447 176.564 176.117 0.000 0.000 1.007 282 I CA -1.152 60.149 61.300 0.002 0.000 1.142 282 I CB 1.861 39.862 38.000 0.002 0.000 1.289 282 I HN 0.405 nan 8.210 nan 0.000 0.453 283 V N 5.635 125.550 119.914 0.001 0.000 2.381 283 V HA 0.259 4.379 4.120 0.001 0.000 0.257 283 V C 0.654 176.748 176.094 0.000 0.000 1.057 283 V CA -0.575 61.725 62.300 0.000 0.000 1.013 283 V CB 0.260 32.083 31.823 0.001 0.000 1.069 283 V HN 0.442 nan 8.190 nan 0.000 0.484 284 V N 4.561 124.474 119.914 -0.002 0.000 3.524 284 V HA 0.051 4.171 4.120 0.001 0.000 0.303 284 V C 1.272 177.366 176.094 -0.001 0.000 1.130 284 V CA 1.331 63.629 62.300 -0.003 0.000 1.225 284 V CB 0.458 32.276 31.823 -0.008 0.000 1.056 284 V HN 1.163 nan 8.190 nan 0.000 0.495 285 N N -0.538 118.162 118.700 -0.001 0.000 1.839 285 N HA 0.054 4.795 4.740 0.001 0.000 0.232 285 N C -0.519 174.992 175.510 0.001 0.000 1.425 285 N CA 0.243 53.294 53.050 0.001 0.000 0.743 285 N CB 0.598 39.088 38.487 0.004 0.000 1.044 285 N HN 0.803 nan 8.380 nan 0.000 0.519 286 E N 0.384 120.584 120.200 0.000 0.000 2.537 286 E HA 0.256 4.607 4.350 0.001 0.000 0.301 286 E C -1.638 174.960 176.600 -0.005 0.000 0.990 286 E CA -0.302 56.099 56.400 0.001 0.000 0.828 286 E CB 1.103 30.808 29.700 0.008 0.000 1.243 286 E HN -0.075 nan 8.360 nan 0.000 0.414 287 V N 3.434 123.342 119.914 -0.011 0.000 3.808 287 V HA -0.008 4.113 4.120 0.001 0.000 0.561 287 V C 1.337 177.419 176.094 -0.019 0.000 1.783 287 V CA 0.429 62.715 62.300 -0.024 0.000 2.262 287 V CB 0.079 31.880 31.823 -0.036 0.000 1.153 287 V HN 0.669 nan 8.190 nan 0.000 0.614 288 S N 1.295 116.991 115.700 -0.007 0.000 2.368 288 S HA -0.021 4.450 4.470 0.001 0.000 0.224 288 S C 0.041 174.639 174.600 -0.003 0.000 1.029 288 S CA 1.295 59.492 58.200 -0.005 0.000 0.988 288 S CB -1.399 61.800 63.200 -0.001 0.000 0.838 288 S HN 0.597 nan 8.310 nan 0.000 0.462 289 P HA 0.136 nan 4.420 nan 0.000 0.277 289 P C -0.644 176.657 177.300 0.001 0.000 1.617 289 P CA 0.816 63.922 63.100 0.010 0.000 0.829 289 P CB -1.449 30.270 31.700 0.031 0.000 1.774 290 D N -2.703 117.690 120.400 -0.012 0.000 2.860 290 D HA -0.204 4.436 4.640 0.001 0.000 0.229 290 D C 0.597 176.874 176.300 -0.039 0.000 1.169 290 D CA 0.948 54.934 54.000 -0.022 0.000 0.737 290 D CB -2.025 38.766 40.800 -0.014 0.000 1.080 290 D HN 0.362 nan 8.370 nan 0.000 0.424 291 G N 0.091 108.856 108.800 -0.057 0.000 2.760 291 G HA2 0.249 4.209 3.960 0.001 0.000 0.236 291 G HA3 0.249 4.209 3.960 0.001 0.000 0.236 291 G C -0.684 174.125 174.900 -0.151 0.000 1.243 291 G CA -0.471 44.549 45.100 -0.133 0.000 0.850 291 G HN 0.235 nan 8.290 nan 0.000 0.595 292 P HA -0.049 nan 4.420 nan 0.000 0.249 292 P C 0.970 178.189 177.300 -0.135 0.000 1.227 292 P CA 1.280 64.291 63.100 -0.148 0.000 0.753 292 P CB 0.162 31.765 31.700 -0.160 0.000 0.966 293 A N 0.051 122.784 122.820 -0.146 0.000 1.993 293 A HA 0.393 4.714 4.320 0.001 0.000 0.207 293 A C 2.307 179.847 177.584 -0.073 0.000 1.224 293 A CA 0.816 52.788 52.037 -0.108 0.000 0.749 293 A CB -0.852 18.076 19.000 -0.120 0.000 0.884 293 A HN 0.184 nan 8.150 nan 0.000 0.467 294 A N 0.632 123.409 122.820 -0.070 0.000 1.969 294 A HA -0.091 4.230 4.320 0.001 0.000 0.218 294 A C 1.353 178.913 177.584 -0.040 0.000 1.169 294 A CA 1.264 53.273 52.037 -0.047 0.000 0.635 294 A CB -0.462 18.513 19.000 -0.041 0.000 0.810 294 A HN 0.469 nan 8.150 nan 0.000 0.445 295 N N 0.218 118.890 118.700 -0.046 0.000 2.413 295 N HA 0.326 5.067 4.740 0.001 0.000 0.207 295 N C 0.166 175.655 175.510 -0.034 0.000 1.206 295 N CA 0.873 53.901 53.050 -0.036 0.000 0.832 295 N CB 0.107 38.572 38.487 -0.037 0.000 1.037 295 N HN 0.559 nan 8.380 nan 0.000 0.467 296 A N -1.014 121.784 122.820 -0.036 0.000 2.535 296 A HA 0.692 5.013 4.320 0.001 0.000 0.296 296 A C 0.298 177.865 177.584 -0.028 0.000 1.248 296 A CA -0.466 51.552 52.037 -0.032 0.000 0.686 296 A CB -0.039 18.938 19.000 -0.037 0.000 1.315 296 A HN 0.023 nan 8.150 nan 0.000 0.460 297 G N -0.442 108.344 108.800 -0.024 0.000 3.090 297 G HA2 0.551 4.511 3.960 0.001 0.000 0.259 297 G HA3 0.551 4.511 3.960 0.001 0.000 0.259 297 G C -0.081 174.805 174.900 -0.022 0.000 0.797 297 G CA 1.033 46.120 45.100 -0.021 0.000 2.032 297 G HN 1.840 nan 8.290 nan 0.000 0.614 298 I N 0.059 120.614 120.570 -0.026 0.000 2.499 298 I HA 0.734 4.904 4.170 0.001 0.000 0.288 298 I C 0.133 176.237 176.117 -0.023 0.000 1.048 298 I CA -1.194 60.091 61.300 -0.026 0.000 1.062 298 I CB 1.417 39.395 38.000 -0.036 0.000 1.238 298 I HN 0.392 nan 8.210 nan 0.000 0.426 299 Q N 3.551 123.340 119.800 -0.019 0.000 2.823 299 Q HA 0.531 4.872 4.340 0.001 0.000 0.426 299 Q C 0.943 176.934 176.000 -0.016 0.000 1.118 299 Q CA 2.551 58.345 55.803 -0.015 0.000 0.461 299 Q CB 0.627 29.358 28.738 -0.012 0.000 5.137 299 Q HN 1.371 nan 8.270 nan 0.000 0.311 300 V N -0.328 119.579 119.914 -0.012 0.000 3.406 300 V HA 0.264 4.385 4.120 0.001 0.000 0.266 300 V C -1.151 174.938 176.094 -0.008 0.000 1.697 300 V CA 0.830 63.124 62.300 -0.011 0.000 1.046 300 V CB 0.400 32.218 31.823 -0.009 0.000 0.879 300 V HN 0.868 nan 8.190 nan 0.000 0.399 301 N N 0.831 119.527 118.700 -0.007 0.000 2.453 301 N HA 0.094 4.835 4.740 0.001 0.000 0.267 301 N C -0.872 174.635 175.510 -0.005 0.000 1.482 301 N CA 0.055 53.102 53.050 -0.005 0.000 0.841 301 N CB 0.127 38.612 38.487 -0.004 0.000 1.408 301 N HN 0.588 nan 8.380 nan 0.000 0.490 302 D N 0.789 121.185 120.400 -0.007 0.000 2.326 302 D HA 0.336 4.977 4.640 0.001 0.000 0.251 302 D C 0.928 177.225 176.300 -0.006 0.000 1.023 302 D CA -0.629 53.367 54.000 -0.006 0.000 0.966 302 D CB 2.034 42.830 40.800 -0.008 0.000 1.156 302 D HN 0.260 nan 8.370 nan 0.000 0.494 303 L N -2.278 118.942 121.223 -0.005 0.000 2.488 303 L HA 0.553 4.894 4.340 0.001 0.000 0.249 303 L C -0.496 176.370 176.870 -0.005 0.000 1.151 303 L CA -0.941 53.897 54.840 -0.004 0.000 0.806 303 L CB 0.651 42.709 42.059 -0.003 0.000 1.261 303 L HN 0.234 nan 8.230 nan 0.000 0.484 304 I N 2.252 122.819 120.570 -0.004 0.000 2.476 304 I HA 0.206 4.376 4.170 0.001 0.000 0.281 304 I C 0.613 176.728 176.117 -0.003 0.000 1.040 304 I CA -0.411 60.886 61.300 -0.005 0.000 1.094 304 I CB 1.468 39.465 38.000 -0.005 0.000 1.219 304 I HN 0.666 nan 8.210 nan 0.000 0.450 305 I N 2.218 122.786 120.570 -0.004 0.000 2.406 305 I HA 0.006 4.176 4.170 0.001 0.000 0.249 305 I C 1.109 177.225 176.117 -0.002 0.000 1.122 305 I CA 1.172 62.471 61.300 -0.003 0.000 1.431 305 I CB -0.089 37.909 38.000 -0.003 0.000 1.087 305 I HN 0.547 nan 8.210 nan 0.000 0.424 306 S N -0.537 115.161 115.700 -0.003 0.000 2.579 306 S HA 0.697 5.168 4.470 0.001 0.000 0.272 306 S C -1.174 173.423 174.600 -0.004 0.000 1.141 306 S CA -0.452 57.746 58.200 -0.003 0.000 0.843 306 S CB 2.000 65.198 63.200 -0.003 0.000 1.122 306 S HN -0.154 nan 8.310 nan 0.000 0.468 307 V N 2.070 121.982 119.914 -0.003 0.000 2.808 307 V HA 0.633 4.753 4.120 0.001 0.000 0.308 307 V C 0.636 176.729 176.094 -0.003 0.000 1.099 307 V CA 0.142 62.439 62.300 -0.004 0.000 0.920 307 V CB 0.817 32.638 31.823 -0.003 0.000 1.014 307 V HN 1.329 nan 8.190 nan 0.000 0.425 308 D N 1.405 121.803 120.400 -0.004 0.000 3.018 308 D HA -0.212 4.428 4.640 0.001 0.000 0.224 308 D C 1.024 177.323 176.300 -0.002 0.000 1.185 308 D CA 2.729 56.728 54.000 -0.003 0.000 0.858 308 D CB -2.040 38.759 40.800 -0.001 0.000 1.112 308 D HN 2.549 nan 8.370 nan 0.000 0.415 309 N N -4.633 114.065 118.700 -0.003 0.000 2.976 309 N HA 0.326 5.066 4.740 0.001 0.000 0.206 309 N C 1.206 176.715 175.510 -0.002 0.000 0.910 309 N CA 2.490 55.538 53.050 -0.002 0.000 1.030 309 N CB -2.316 36.170 38.487 -0.002 0.000 1.019 309 N HN 2.436 nan 8.380 nan 0.000 0.577 310 K N 0.336 120.735 120.400 -0.001 0.000 2.210 310 K HA 0.879 5.200 4.320 0.001 0.000 0.236 310 K C -2.706 173.894 176.600 -0.000 0.000 1.016 310 K CA -0.817 55.469 56.287 -0.001 0.000 0.913 310 K CB -0.107 32.392 32.500 -0.000 0.000 1.141 310 K HN 0.370 nan 8.250 nan 0.000 0.462 311 P HA 0.340 nan 4.420 nan 0.000 0.272 311 P C -0.748 176.552 177.300 0.001 0.000 1.240 311 P CA -0.049 63.051 63.100 0.000 0.000 0.791 311 P CB 1.098 32.798 31.700 0.001 0.000 0.978 312 A N 1.732 124.552 122.820 0.001 0.000 3.219 312 A HA 0.277 4.597 4.320 0.001 0.000 0.314 312 A C 1.192 178.777 177.584 0.002 0.000 1.081 312 A CA -0.376 51.661 52.037 0.001 0.000 0.995 312 A CB -1.153 17.847 19.000 0.000 0.000 1.067 312 A HN 0.435 nan 8.150 nan 0.000 0.533 313 I N 0.449 121.021 120.570 0.003 0.000 2.036 313 I HA -0.173 3.997 4.170 0.001 0.000 0.231 313 I C 1.610 177.730 176.117 0.004 0.000 1.044 313 I CA 1.529 62.831 61.300 0.003 0.000 1.315 313 I CB -0.383 37.620 38.000 0.003 0.000 1.051 313 I HN 0.575 nan 8.210 nan 0.000 0.391 314 S N 0.057 115.760 115.700 0.005 0.000 2.681 314 S HA 0.646 5.117 4.470 0.001 0.000 0.299 314 S C 0.547 175.151 174.600 0.008 0.000 1.113 314 S CA -0.315 57.889 58.200 0.006 0.000 1.013 314 S CB 1.904 65.108 63.200 0.007 0.000 1.076 314 S HN 0.307 nan 8.310 nan 0.000 0.534 315 A N 0.647 123.473 122.820 0.009 0.000 1.898 315 A HA 0.186 4.506 4.320 0.001 0.000 0.214 315 A C 1.943 179.537 177.584 0.016 0.000 1.183 315 A CA 0.684 52.729 52.037 0.013 0.000 0.622 315 A CB -0.984 18.024 19.000 0.013 0.000 0.824 315 A HN 0.806 nan 8.150 nan 0.000 0.444 316 L N -0.851 120.381 121.223 0.014 0.000 2.291 316 L HA -0.064 4.276 4.340 0.001 0.000 0.214 316 L C 2.321 179.198 176.870 0.013 0.000 1.120 316 L CA 1.206 56.055 54.840 0.015 0.000 0.799 316 L CB -0.226 41.840 42.059 0.011 0.000 0.925 316 L HN 0.365 nan 8.230 nan 0.000 0.446 317 E N -0.542 119.664 120.200 0.010 0.000 2.442 317 E HA 0.008 4.358 4.350 0.001 0.000 0.195 317 E C 0.736 177.341 176.600 0.009 0.000 1.030 317 E CA 0.278 56.682 56.400 0.007 0.000 0.869 317 E CB 0.228 29.931 29.700 0.005 0.000 0.857 317 E HN 0.153 nan 8.360 nan 0.000 0.505 321 Q N 1.448 121.256 119.800 0.014 0.000 2.079 321 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 321 Q C 1.932 177.943 176.000 0.019 0.000 0.974 321 Q CA 1.518 57.328 55.803 0.011 0.000 0.840 321 Q CB 0.319 29.062 28.738 0.009 0.000 0.898 321 Q HN 0.042 nan 8.270 nan 0.000 0.430 322 V N 0.986 120.918 119.914 0.031 0.000 2.343 322 V HA -0.243 3.878 4.120 0.001 0.000 0.247 322 V C 2.289 178.419 176.094 0.059 0.000 1.051 322 V CA 1.775 64.100 62.300 0.042 0.000 1.036 322 V CB -0.915 30.941 31.823 0.054 0.000 0.654 322 V HN 0.512 nan 8.190 nan 0.000 0.451 323 A N -0.598 122.261 122.820 0.065 0.000 2.121 323 A HA -0.187 4.134 4.320 0.001 0.000 0.218 323 A C 2.072 179.674 177.584 0.030 0.000 1.154 323 A CA 1.678 53.752 52.037 0.062 0.000 0.679 323 A CB -0.370 18.647 19.000 0.029 0.000 0.795 323 A HN 0.527 nan 8.150 nan 0.000 0.458 324 E N -0.173 120.039 120.200 0.020 0.000 2.442 324 E HA 0.097 4.447 4.350 0.001 0.000 0.195 324 E C 0.573 177.180 176.600 0.011 0.000 1.030 324 E CA 0.013 56.417 56.400 0.007 0.000 0.869 324 E CB -0.186 29.514 29.700 -0.000 0.000 0.857 324 E HN 0.752 nan 8.360 nan 0.000 0.505 325 I N 0.230 120.811 120.570 0.020 0.000 2.385 325 I HA 0.397 4.568 4.170 0.001 0.000 0.294 325 I C 0.085 176.217 176.117 0.025 0.000 0.988 325 I CA -1.285 60.025 61.300 0.017 0.000 1.265 325 I CB 1.313 39.322 38.000 0.015 0.000 1.388 325 I HN -0.152 nan 8.210 nan 0.000 0.480 326 R N 4.022 124.534 120.500 0.019 0.000 2.643 326 R HA 0.415 4.755 4.340 0.001 0.000 0.270 326 R C -2.613 173.704 176.300 0.028 0.000 1.061 326 R CA -1.316 54.798 56.100 0.023 0.000 1.107 326 R CB -0.634 29.675 30.300 0.015 0.000 0.999 326 R HN 0.370 nan 8.270 nan 0.000 0.460 327 P HA -0.005 nan 4.420 nan 0.000 0.267 327 P C 0.650 177.965 177.300 0.024 0.000 1.200 327 P CA 1.251 64.375 63.100 0.040 0.000 0.772 327 P CB 0.874 32.605 31.700 0.051 0.000 0.855 328 G N 1.199 110.011 108.800 0.019 0.000 2.659 328 G HA2 -0.279 3.681 3.960 0.001 0.000 0.212 328 G HA3 -0.279 3.681 3.960 0.001 0.000 0.212 328 G C 0.702 175.605 174.900 0.005 0.000 1.226 328 G CA 0.176 45.282 45.100 0.010 0.000 0.739 328 G HN 0.769 nan 8.290 nan 0.000 0.528 329 S N 0.348 116.052 115.700 0.006 0.000 2.571 329 S HA 0.327 4.798 4.470 0.001 0.000 0.298 329 S C 0.456 175.055 174.600 -0.002 0.000 1.280 329 S CA 0.545 58.747 58.200 0.003 0.000 1.052 329 S CB 0.515 63.718 63.200 0.005 0.000 0.799 329 S HN 1.210 nan 8.310 nan 0.000 0.501 330 V N 4.890 124.802 119.914 -0.004 0.000 2.384 330 V HA 0.831 4.952 4.120 0.001 0.000 0.287 330 V C 0.728 176.818 176.094 -0.007 0.000 1.020 330 V CA -0.176 62.119 62.300 -0.007 0.000 0.850 330 V CB 0.584 32.402 31.823 -0.008 0.000 0.987 330 V HN 0.917 nan 8.190 nan 0.000 0.436 331 I N 4.656 125.221 120.570 -0.009 0.000 2.934 331 I HA 0.923 5.094 4.170 0.001 0.000 0.306 331 I C -2.836 173.276 176.117 -0.010 0.000 1.110 331 I CA -2.838 58.457 61.300 -0.007 0.000 1.019 331 I CB 2.412 40.409 38.000 -0.006 0.000 1.227 331 I HN 0.556 nan 8.210 nan 0.000 0.434 332 P HA 0.552 nan 4.420 nan 0.000 0.275 332 P C -0.411 176.883 177.300 -0.010 0.000 1.276 332 P CA 0.502 63.596 63.100 -0.009 0.000 0.782 332 P CB 0.836 32.532 31.700 -0.007 0.000 0.851 343 T N -0.971 113.578 114.554 -0.009 0.000 3.956 343 T HA 0.692 5.043 4.350 0.001 0.000 0.245 343 T C -0.359 174.335 174.700 -0.011 0.000 0.606 343 T CA 0.533 62.628 62.100 -0.010 0.000 0.889 343 T CB -1.086 67.777 68.868 -0.008 0.000 1.307 343 T HN 2.555 nan 8.240 nan 0.000 0.481 344 L N 3.373 124.588 121.223 -0.013 0.000 2.598 344 L HA 0.705 5.045 4.340 0.001 0.000 0.241 344 L C 1.017 177.877 176.870 -0.016 0.000 1.244 344 L CA -0.826 54.005 54.840 -0.014 0.000 1.198 344 L CB -0.420 41.630 42.059 -0.016 0.000 1.448 344 L HN 0.800 nan 8.230 nan 0.000 0.406 345 Q N 0.744 120.536 119.800 -0.014 0.000 3.801 345 Q HA -0.090 4.251 4.340 0.001 0.000 0.358 345 Q C 0.176 176.165 176.000 -0.018 0.000 1.307 345 Q CA 0.577 56.372 55.803 -0.014 0.000 1.060 345 Q CB -0.305 28.427 28.738 -0.011 0.000 1.163 345 Q HN 0.604 nan 8.270 nan 0.000 0.522 346 V N 2.922 122.824 119.914 -0.021 0.000 2.904 346 V HA 0.391 4.511 4.120 0.001 0.000 0.305 346 V C 0.835 176.913 176.094 -0.026 0.000 1.067 346 V CA -0.237 62.045 62.300 -0.029 0.000 1.044 346 V CB 1.756 33.556 31.823 -0.038 0.000 1.050 346 V HN 0.867 nan 8.190 nan 0.000 0.475 347 T N 1.394 115.929 114.554 -0.031 0.000 2.809 347 T HA 0.568 4.919 4.350 0.001 0.000 0.296 347 T C -0.559 174.123 174.700 -0.031 0.000 1.015 347 T CA -0.631 61.455 62.100 -0.024 0.000 0.954 347 T CB 0.558 69.414 68.868 -0.020 0.000 0.950 347 T HN 0.263 nan 8.240 nan 0.000 0.450 348 I N 3.290 123.850 120.570 -0.018 0.000 2.588 348 I HA 0.196 4.367 4.170 0.001 0.000 0.283 348 I C 0.614 176.737 176.117 0.011 0.000 1.119 348 I CA 0.129 61.423 61.300 -0.010 0.000 1.419 348 I CB 0.113 38.121 38.000 0.014 0.000 1.394 348 I HN 0.767 nan 8.210 nan 0.000 0.562 349 Q N 4.179 123.993 119.800 0.023 0.000 2.337 349 Q HA 0.270 4.610 4.340 0.001 0.000 0.270 349 Q C -0.389 175.704 176.000 0.154 0.000 1.043 349 Q CA -0.821 55.021 55.803 0.065 0.000 0.794 349 Q CB 2.524 31.285 28.738 0.039 0.000 1.281 349 Q HN 0.497 nan 8.270 nan 0.000 0.446 350 E N 2.067 122.344 120.200 0.129 0.000 3.056 350 E HA -0.205 4.146 4.350 0.001 0.000 0.264 350 E C -0.937 175.779 176.600 0.194 0.000 0.899 350 E CA 0.246 56.737 56.400 0.151 0.000 0.966 350 E CB 0.379 30.135 29.700 0.094 0.000 0.913 350 E HN 0.458 nan 8.360 nan 0.000 0.522 351 Y N 6.028 126.368 120.300 0.068 0.000 2.993 351 Y HA -0.096 4.454 4.550 0.001 0.000 0.340 351 Y C -1.677 174.122 175.900 -0.167 0.000 1.273 351 Y CA -0.829 57.209 58.100 -0.104 0.000 1.545 351 Y CB 0.359 38.752 38.460 -0.111 0.000 1.275 351 Y HN 0.451 nan 8.280 nan 0.000 0.617 352 P HA 0.076 nan 4.420 nan 0.000 0.266 352 P C -1.097 176.123 177.300 -0.134 0.000 1.215 352 P CA 0.075 62.940 63.100 -0.391 0.000 0.763 352 P CB 0.355 31.696 31.700 -0.598 0.000 0.806 353 A N 3.597 126.387 122.820 -0.050 0.000 2.567 353 A HA 0.396 4.717 4.320 0.001 0.000 0.240 353 A C 1.155 178.727 177.584 -0.019 0.000 1.053 353 A CA 0.886 52.919 52.037 -0.007 0.000 0.755 353 A CB -0.975 18.019 19.000 -0.010 0.000 0.978 353 A HN 0.731 nan 8.150 nan 0.000 0.507 354 T N 0.000 114.553 114.554 -0.001 0.000 3.816 354 T HA 0.000 4.350 4.350 0.001 0.000 0.228 354 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 354 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658