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 3hbe_1_X DATA FIRST_RESID 48 DATA SEQUENCE SVGGIISQSF FNGLAGGAAS ScEGKGFYTY NAFIAAANAY SGFGTTGSND DATA SEQUENCE VKKRELAAFF ANVMHETGGL cYINEKNPPI NYcQSSSTWP cTSGKSYHGR DATA SEQUENCE GPLQLSWNYN YGAAGKSIGF DGLNNPEKVG QDSTISFKTA VWFWMKNSNC DATA SEQUENCE HSAITSGQGF GGTIKAINSM EcNGGNSGEV SSRVNYYKKI CSQLGVDPGA DATA SEQUENCE NVSc 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 48 S HA 0.000 nan 4.470 nan 0.000 0.327 48 S C 0.000 174.594 174.600 -0.010 0.000 1.055 48 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 48 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 49 V N 2.241 122.142 119.914 -0.023 0.000 2.392 49 V HA -0.152 3.954 4.120 -0.024 0.000 0.249 49 V C 2.611 178.752 176.094 0.078 0.000 1.059 49 V CA 2.631 64.933 62.300 0.004 0.000 1.051 49 V CB -1.075 30.725 31.823 -0.038 0.000 0.658 49 V HN 0.681 nan 8.190 nan 0.000 0.455 50 G N -0.278 108.556 108.800 0.057 0.000 2.470 50 G HA2 -0.127 3.819 3.960 -0.024 0.000 0.220 50 G HA3 -0.127 3.819 3.960 -0.024 0.000 0.220 50 G C 1.530 176.511 174.900 0.135 0.000 1.121 50 G CA 0.828 46.014 45.100 0.144 0.000 0.766 50 G HN 0.599 nan 8.290 nan 0.000 0.553 51 G N 0.646 109.486 108.800 0.066 0.000 2.421 51 G HA2 -0.044 3.902 3.960 -0.024 0.000 0.217 51 G HA3 -0.044 3.902 3.960 -0.024 0.000 0.217 51 G C 1.654 176.566 174.900 0.021 0.000 1.143 51 G CA 0.569 45.693 45.100 0.040 0.000 0.784 51 G HN 0.459 nan 8.290 nan 0.000 0.541 52 I N 0.382 120.962 120.570 0.017 0.000 2.628 52 I HA 0.163 4.318 4.170 -0.024 0.000 0.255 52 I C 0.187 176.248 176.117 -0.093 0.000 1.119 52 I CA 0.356 61.631 61.300 -0.041 0.000 1.448 52 I CB 0.273 38.246 38.000 -0.045 0.000 1.133 52 I HN -0.056 nan 8.210 nan 0.000 0.438 53 I N 2.041 122.634 120.570 0.040 0.000 2.337 53 I HA 0.160 4.316 4.170 -0.024 0.000 0.285 53 I C 0.551 176.824 176.117 0.261 0.000 1.041 53 I CA -0.096 61.253 61.300 0.082 0.000 1.199 53 I CB 0.467 38.673 38.000 0.343 0.000 1.370 53 I HN 0.108 nan 8.210 nan 0.000 0.470 54 S N 4.587 120.353 115.700 0.111 0.000 2.645 54 S HA 0.174 4.629 4.470 -0.024 0.000 0.266 54 S C 1.010 175.390 174.600 -0.367 0.000 1.258 54 S CA -0.310 57.899 58.200 0.014 0.000 0.990 54 S CB 1.724 64.928 63.200 0.008 0.000 0.967 54 S HN 0.564 nan 8.310 nan 0.000 0.556 55 Q N 1.162 120.522 119.800 -0.733 0.000 2.096 55 Q HA -0.095 4.231 4.340 -0.024 0.000 0.204 55 Q C 2.090 177.885 176.000 -0.342 0.000 0.982 55 Q CA 2.390 57.607 55.803 -0.976 0.000 0.850 55 Q CB -0.937 27.471 28.738 -0.549 0.000 0.901 55 Q HN 0.773 nan 8.270 nan 0.000 0.422 56 S N -0.372 115.228 115.700 -0.167 0.000 2.370 56 S HA -0.130 4.326 4.470 -0.024 0.000 0.226 56 S C 1.485 176.055 174.600 -0.049 0.000 1.033 56 S CA 1.207 59.362 58.200 -0.074 0.000 1.011 56 S CB -0.546 62.633 63.200 -0.035 0.000 0.852 56 S HN 0.513 nan 8.310 nan 0.000 0.457 57 F N 0.984 120.848 119.950 -0.143 0.000 2.102 57 F HA -0.063 4.441 4.527 -0.038 0.000 0.298 57 F C 1.917 177.601 175.800 -0.193 0.000 1.105 57 F CA 1.234 59.144 58.000 -0.150 0.000 1.239 57 F CB -0.356 38.566 39.000 -0.129 0.000 0.991 57 F HN 0.205 nan 8.300 nan 0.000 0.474 58 F N 1.189 121.077 119.950 -0.103 0.000 2.134 58 F HA -0.258 4.256 4.527 -0.023 0.000 0.299 58 F C 2.183 177.884 175.800 -0.165 0.000 1.097 58 F CA 1.828 59.729 58.000 -0.165 0.000 1.264 58 F CB -0.578 38.408 39.000 -0.023 0.000 1.001 58 F HN -0.094 nan 8.300 nan 0.000 0.479 59 N N 0.633 119.371 118.700 0.064 0.000 2.223 59 N HA -0.127 4.599 4.740 -0.024 0.000 0.185 59 N C 2.097 177.523 175.510 -0.140 0.000 1.016 59 N CA 1.251 54.305 53.050 0.007 0.000 0.863 59 N CB -1.215 37.274 38.487 0.003 0.000 0.983 59 N HN 0.469 nan 8.380 nan 0.000 0.429 60 G N 1.350 110.008 108.800 -0.236 0.000 2.446 60 G HA2 -0.184 3.761 3.960 -0.024 0.000 0.217 60 G HA3 -0.184 3.761 3.960 -0.024 0.000 0.217 60 G C 1.628 176.327 174.900 -0.336 0.000 1.168 60 G CA 0.486 45.404 45.100 -0.303 0.000 0.771 60 G HN 0.241 nan 8.290 nan 0.000 0.551 61 L N 0.486 121.429 121.223 -0.467 0.000 2.027 61 L HA -0.017 4.308 4.340 -0.024 0.000 0.206 61 L C 3.363 180.024 176.870 -0.349 0.000 1.074 61 L CA 1.118 55.683 54.840 -0.458 0.000 0.745 61 L CB -0.440 41.225 42.059 -0.656 0.000 0.898 61 L HN 0.319 nan 8.230 nan 0.000 0.433 62 A N 0.043 122.637 122.820 -0.377 0.000 2.066 62 A HA -0.016 4.290 4.320 -0.024 0.000 0.218 62 A C 2.289 179.827 177.584 -0.076 0.000 1.157 62 A CA 1.280 53.204 52.037 -0.188 0.000 0.670 62 A CB -0.848 18.106 19.000 -0.077 0.000 0.804 62 A HN 0.448 nan 8.150 nan 0.000 0.453 63 G N -0.640 108.103 108.800 -0.096 0.000 2.511 63 G HA2 0.140 4.085 3.960 -0.024 0.000 0.217 63 G HA3 0.140 4.085 3.960 -0.024 0.000 0.217 63 G C 1.341 176.210 174.900 -0.052 0.000 1.133 63 G CA 0.969 46.036 45.100 -0.055 0.000 0.792 63 G HN 0.613 nan 8.290 nan 0.000 0.539 64 G N 0.662 109.421 108.800 -0.067 0.000 2.484 64 G HA2 0.284 4.230 3.960 -0.024 0.000 0.218 64 G HA3 0.284 4.230 3.960 -0.024 0.000 0.218 64 G C 0.971 175.851 174.900 -0.034 0.000 1.130 64 G CA 0.720 45.792 45.100 -0.046 0.000 0.784 64 G HN 0.671 nan 8.290 nan 0.000 0.543 65 A N 0.497 123.295 122.820 -0.037 0.000 2.511 65 A HA 0.607 4.913 4.320 -0.024 0.000 0.242 65 A C 0.951 178.511 177.584 -0.040 0.000 1.069 65 A CA 0.257 52.268 52.037 -0.044 0.000 0.763 65 A CB 0.111 19.090 19.000 -0.035 0.000 1.001 65 A HN 1.050 nan 8.150 nan 0.000 0.498 66 A N 2.137 124.925 122.820 -0.053 0.000 2.483 66 A HA 0.388 4.693 4.320 -0.024 0.000 0.238 66 A C 1.644 179.206 177.584 -0.038 0.000 1.070 66 A CA 0.396 52.408 52.037 -0.042 0.000 0.770 66 A CB -0.162 18.811 19.000 -0.045 0.000 1.008 66 A HN 2.020 nan 8.150 nan 0.000 0.497 67 S N 1.082 116.768 115.700 -0.023 0.000 2.400 67 S HA -0.185 4.270 4.470 -0.024 0.000 0.232 67 S C 1.668 176.256 174.600 -0.020 0.000 1.025 67 S CA 1.628 59.820 58.200 -0.014 0.000 0.993 67 S CB -0.780 62.415 63.200 -0.007 0.000 0.808 67 S HN 1.566 nan 8.310 nan 0.000 0.478 68 S N -0.089 115.594 115.700 -0.028 0.000 2.607 68 S HA 0.157 4.612 4.470 -0.024 0.000 0.224 68 S C 0.763 175.332 174.600 -0.052 0.000 0.969 68 S CA -0.191 57.992 58.200 -0.030 0.000 0.927 68 S CB -1.356 61.831 63.200 -0.021 0.000 0.772 68 S HN 0.564 nan 8.310 nan 0.000 0.533 69 c N 3.978 122.530 118.600 -0.081 0.000 2.648 69 c HA 0.172 4.727 4.570 -0.024 0.000 0.419 69 c C 2.115 176.147 174.090 -0.097 0.000 1.352 69 c CA -0.326 55.918 56.329 -0.141 0.000 1.816 69 c CB 0.031 42.434 42.510 -0.180 0.000 2.598 69 c HN 0.725 nan 8.230 nan 0.000 0.598 70 E N 2.219 122.354 120.200 -0.107 0.000 2.204 70 E HA -0.131 4.204 4.350 -0.024 0.000 0.195 70 E C 1.910 178.426 176.600 -0.141 0.000 0.990 70 E CA 1.435 57.767 56.400 -0.114 0.000 0.821 70 E CB -0.162 29.460 29.700 -0.131 0.000 0.750 70 E HN 0.881 nan 8.360 nan 0.000 0.477 71 G N 1.371 110.101 108.800 -0.116 0.000 2.534 71 G HA2 -0.204 3.742 3.960 -0.024 0.000 0.217 71 G HA3 -0.204 3.742 3.960 -0.024 0.000 0.217 71 G C 0.761 175.717 174.900 0.093 0.000 1.128 71 G CA -0.145 44.901 45.100 -0.090 0.000 0.784 71 G HN 0.077 nan 8.290 nan 0.000 0.542 72 K N 0.963 121.403 120.400 0.066 0.000 2.351 72 K HA 0.412 4.717 4.320 -0.024 0.000 0.287 72 K C 1.208 177.876 176.600 0.114 0.000 1.068 72 K CA 0.720 57.065 56.287 0.096 0.000 0.998 72 K CB -0.116 32.408 32.500 0.040 0.000 0.968 72 K HN 0.277 nan 8.250 nan 0.000 0.464 73 G N 3.631 112.529 108.800 0.165 0.000 2.195 73 G HA2 -0.319 3.627 3.960 -0.024 0.000 0.246 73 G HA3 -0.319 3.627 3.960 -0.024 0.000 0.246 73 G C 0.502 175.500 174.900 0.164 0.000 0.984 73 G CA 0.249 45.438 45.100 0.148 0.000 0.633 73 G HN 0.608 nan 8.290 nan 0.000 0.525 74 F N 0.695 120.648 119.950 0.005 0.000 2.274 74 F HA 0.499 5.011 4.527 -0.025 0.000 0.288 74 F C 0.966 176.790 175.800 0.040 0.000 1.069 74 F CA -0.005 57.949 58.000 -0.077 0.000 1.343 74 F CB 0.284 39.111 39.000 -0.288 0.000 1.089 74 F HN 0.057 nan 8.300 nan 0.000 0.517 75 Y N 2.468 122.944 120.300 0.294 0.000 2.585 75 Y HA 0.304 4.842 4.550 -0.021 0.000 0.354 75 Y C 0.588 176.830 175.900 0.569 0.000 1.024 75 Y CA -0.830 57.523 58.100 0.420 0.000 1.321 75 Y CB -0.542 38.194 38.460 0.461 0.000 1.151 75 Y HN 0.005 nan 8.280 nan 0.000 0.525 76 T N -1.122 113.763 114.554 0.552 0.000 2.908 76 T HA 0.198 4.534 4.350 -0.024 0.000 0.290 76 T C 0.536 175.038 174.700 -0.330 0.000 1.034 76 T CA -0.729 61.497 62.100 0.210 0.000 1.010 76 T CB 1.079 69.992 68.868 0.076 0.000 1.068 76 T HN 0.472 nan 8.240 nan 0.000 0.481 77 Y N 2.419 122.194 120.300 -0.876 0.000 2.224 77 Y HA -0.120 4.415 4.550 -0.025 0.000 0.289 77 Y C 2.181 177.830 175.900 -0.418 0.000 1.146 77 Y CA 1.815 59.280 58.100 -1.058 0.000 1.182 77 Y CB -0.633 37.468 38.460 -0.600 0.000 0.983 77 Y HN 0.733 nan 8.280 nan 0.000 0.524 78 N N 0.109 118.661 118.700 -0.248 0.000 2.069 78 N HA -0.225 4.501 4.740 -0.024 0.000 0.191 78 N C 2.001 177.364 175.510 -0.245 0.000 1.031 78 N CA 1.326 54.235 53.050 -0.234 0.000 0.852 78 N CB -0.409 38.018 38.487 -0.100 0.000 1.018 78 N HN 0.454 nan 8.380 nan 0.000 0.423 79 A N 1.429 124.155 122.820 -0.157 0.000 1.898 79 A HA -0.140 4.165 4.320 -0.024 0.000 0.216 79 A C 2.019 179.506 177.584 -0.162 0.000 1.181 79 A CA 0.921 52.926 52.037 -0.055 0.000 0.620 79 A CB -0.877 18.208 19.000 0.142 0.000 0.819 79 A HN 0.328 nan 8.150 nan 0.000 0.442 80 F N 0.932 120.513 119.950 -0.616 0.000 2.102 80 F HA -0.176 4.337 4.527 -0.022 0.000 0.298 80 F C 1.915 177.433 175.800 -0.470 0.000 1.105 80 F CA 1.533 59.005 58.000 -0.880 0.000 1.239 80 F CB -0.164 38.251 39.000 -0.975 0.000 0.991 80 F HN 0.141 nan 8.300 nan 0.000 0.474 81 I N 0.930 121.028 120.570 -0.787 0.000 2.252 81 I HA -0.228 3.928 4.170 -0.024 0.000 0.245 81 I C 2.779 178.597 176.117 -0.498 0.000 1.102 81 I CA 1.373 62.224 61.300 -0.747 0.000 1.385 81 I CB -2.142 35.457 38.000 -0.669 0.000 1.064 81 I HN 0.276 nan 8.210 nan 0.000 0.414 82 A N 1.062 123.665 122.820 -0.362 0.000 1.883 82 A HA -0.194 4.112 4.320 -0.024 0.000 0.217 82 A C 2.582 180.044 177.584 -0.204 0.000 1.186 82 A CA 2.325 54.225 52.037 -0.228 0.000 0.624 82 A CB -0.817 18.092 19.000 -0.153 0.000 0.822 82 A HN 0.425 nan 8.150 nan 0.000 0.444 83 A N -0.349 122.340 122.820 -0.218 0.000 1.898 83 A HA 0.199 4.504 4.320 -0.024 0.000 0.216 83 A C 2.527 179.988 177.584 -0.205 0.000 1.181 83 A CA 2.062 54.029 52.037 -0.116 0.000 0.620 83 A CB -1.057 17.944 19.000 0.003 0.000 0.819 83 A HN 1.101 nan 8.150 nan 0.000 0.442 84 A N 0.333 122.878 122.820 -0.459 0.000 1.902 84 A HA -0.229 4.076 4.320 -0.024 0.000 0.217 84 A C 1.869 179.390 177.584 -0.105 0.000 1.181 84 A CA 1.727 53.570 52.037 -0.324 0.000 0.623 84 A CB -0.887 17.806 19.000 -0.512 0.000 0.818 84 A HN 0.725 nan 8.150 nan 0.000 0.443 85 N N -0.201 118.393 118.700 -0.176 0.000 2.459 85 N HA 0.028 4.753 4.740 -0.024 0.000 0.181 85 N C 1.635 177.072 175.510 -0.121 0.000 1.046 85 N CA 0.590 53.568 53.050 -0.120 0.000 0.904 85 N CB -0.135 38.267 38.487 -0.141 0.000 0.964 85 N HN 0.520 nan 8.380 nan 0.000 0.444 86 A N 0.115 122.840 122.820 -0.159 0.000 2.119 86 A HA -0.020 4.285 4.320 -0.024 0.000 0.216 86 A C -0.102 177.132 177.584 -0.583 0.000 1.152 86 A CA 0.751 52.590 52.037 -0.329 0.000 0.708 86 A CB -0.048 18.744 19.000 -0.346 0.000 0.805 86 A HN 0.258 nan 8.150 nan 0.000 0.460 87 Y N 0.349 120.615 120.300 -0.056 0.000 2.555 87 Y HA 0.347 4.882 4.550 -0.024 0.000 0.326 87 Y C 0.288 176.184 175.900 -0.006 0.000 0.984 87 Y CA -0.739 57.341 58.100 -0.034 0.000 1.298 87 Y CB 1.101 39.515 38.460 -0.076 0.000 1.094 87 Y HN 0.014 nan 8.280 nan 0.000 0.500 88 S N 1.979 117.715 115.700 0.059 0.000 2.563 88 S HA 0.262 4.718 4.470 -0.024 0.000 0.294 88 S C 1.258 175.893 174.600 0.060 0.000 1.279 88 S CA 1.215 59.443 58.200 0.046 0.000 1.069 88 S CB 0.281 63.493 63.200 0.020 0.000 0.828 88 S HN 1.159 nan 8.310 nan 0.000 0.497 89 G N 2.551 111.392 108.800 0.068 0.000 2.234 89 G HA2 -0.264 3.682 3.960 -0.024 0.000 0.235 89 G HA3 -0.264 3.682 3.960 -0.024 0.000 0.235 89 G C 0.033 175.002 174.900 0.115 0.000 0.997 89 G CA -0.159 44.989 45.100 0.079 0.000 0.623 89 G HN 0.709 nan 8.290 nan 0.000 0.514 90 F N 2.822 122.744 119.950 -0.045 0.000 2.519 90 F HA 0.446 4.960 4.527 -0.021 0.000 0.375 90 F C 1.462 177.269 175.800 0.011 0.000 1.084 90 F CA 0.687 58.674 58.000 -0.021 0.000 1.147 90 F CB 0.436 39.389 39.000 -0.080 0.000 1.088 90 F HN 1.202 nan 8.300 nan 0.000 0.555 91 G N 3.860 112.382 108.800 -0.463 0.000 2.187 91 G HA2 -0.340 3.606 3.960 -0.024 0.000 0.261 91 G HA3 -0.340 3.606 3.960 -0.024 0.000 0.261 91 G C 0.589 175.413 174.900 -0.128 0.000 1.000 91 G CA 0.795 45.667 45.100 -0.380 0.000 0.718 91 G HN 1.329 nan 8.290 nan 0.000 0.519 92 T N -3.624 110.913 114.554 -0.028 0.000 3.209 92 T HA 0.475 4.810 4.350 -0.024 0.000 0.295 92 T C 0.397 175.126 174.700 0.048 0.000 0.977 92 T CA 0.713 62.819 62.100 0.009 0.000 0.922 92 T CB 0.898 69.774 68.868 0.014 0.000 1.152 92 T HN 0.287 nan 8.240 nan 0.000 0.527 93 T N 2.316 116.920 114.554 0.084 0.000 2.767 93 T HA 0.672 5.007 4.350 -0.024 0.000 0.284 93 T C 0.687 175.423 174.700 0.060 0.000 0.973 93 T CA 0.403 62.564 62.100 0.102 0.000 0.996 93 T CB 0.887 69.874 68.868 0.197 0.000 0.927 93 T HN 0.951 nan 8.240 nan 0.000 0.456 94 G N 2.983 111.809 108.800 0.043 0.000 2.660 94 G HA2 -0.105 3.840 3.960 -0.024 0.000 0.215 94 G HA3 -0.105 3.840 3.960 -0.024 0.000 0.215 94 G C 0.091 175.006 174.900 0.023 0.000 1.345 94 G CA -0.468 44.650 45.100 0.030 0.000 0.877 94 G HN 1.275 nan 8.290 nan 0.000 0.549 95 S N -0.059 115.653 115.700 0.021 0.000 2.606 95 S HA 0.304 4.759 4.470 -0.024 0.000 0.257 95 S C 1.533 176.142 174.600 0.014 0.000 1.327 95 S CA 0.561 58.771 58.200 0.016 0.000 0.984 95 S CB 0.872 64.081 63.200 0.016 0.000 0.941 95 S HN 0.797 nan 8.310 nan 0.000 0.576 96 N N 1.458 120.164 118.700 0.009 0.000 2.094 96 N HA -0.135 4.590 4.740 -0.024 0.000 0.191 96 N C 1.049 176.562 175.510 0.006 0.000 1.023 96 N CA 1.669 54.721 53.050 0.003 0.000 0.857 96 N CB -0.783 37.703 38.487 -0.002 0.000 1.013 96 N HN 0.652 nan 8.380 nan 0.000 0.426 97 D N 0.302 120.710 120.400 0.013 0.000 2.144 97 D HA -0.042 4.584 4.640 -0.024 0.000 0.200 97 D C 2.107 178.431 176.300 0.041 0.000 0.978 97 D CA 0.368 54.381 54.000 0.022 0.000 0.833 97 D CB -0.185 40.630 40.800 0.025 0.000 0.961 97 D HN 0.020 nan 8.370 nan 0.000 0.470 98 V N 1.092 121.031 119.914 0.041 0.000 2.358 98 V HA -0.224 3.881 4.120 -0.024 0.000 0.246 98 V C 2.277 178.406 176.094 0.059 0.000 1.047 98 V CA 1.510 63.844 62.300 0.056 0.000 1.035 98 V CB -0.331 31.517 31.823 0.041 0.000 0.658 98 V HN 0.176 nan 8.190 nan 0.000 0.452 99 K N 0.142 120.561 120.400 0.033 0.000 2.057 99 K HA -0.178 4.127 4.320 -0.024 0.000 0.207 99 K C 2.253 178.858 176.600 0.008 0.000 1.049 99 K CA 1.426 57.719 56.287 0.010 0.000 0.931 99 K CB -0.234 32.260 32.500 -0.010 0.000 0.714 99 K HN 0.413 nan 8.250 nan 0.000 0.440 100 K N 0.632 121.038 120.400 0.010 0.000 2.057 100 K HA -0.110 4.195 4.320 -0.024 0.000 0.207 100 K C 2.210 178.848 176.600 0.063 0.000 1.049 100 K CA 1.225 57.512 56.287 0.000 0.000 0.931 100 K CB -0.055 32.428 32.500 -0.028 0.000 0.714 100 K HN 0.096 nan 8.250 nan 0.000 0.440 101 R N 0.765 121.334 120.500 0.116 0.000 2.092 101 R HA -0.144 4.182 4.340 -0.024 0.000 0.231 101 R C 2.342 178.844 176.300 0.336 0.000 1.119 101 R CA 1.357 57.607 56.100 0.250 0.000 0.970 101 R CB -0.097 30.367 30.300 0.274 0.000 0.864 101 R HN 0.338 nan 8.270 nan 0.000 0.440 102 E N 1.160 121.500 120.200 0.235 0.000 2.051 102 E HA -0.187 4.149 4.350 -0.024 0.000 0.192 102 E C 1.912 178.628 176.600 0.194 0.000 0.991 102 E CA 1.050 57.619 56.400 0.281 0.000 0.799 102 E CB -0.031 29.785 29.700 0.193 0.000 0.748 102 E HN 0.233 nan 8.360 nan 0.000 0.449 103 L N 0.440 121.701 121.223 0.065 0.000 2.093 103 L HA -0.128 4.198 4.340 -0.024 0.000 0.208 103 L C 2.674 179.735 176.870 0.320 0.000 1.085 103 L CA 1.038 55.931 54.840 0.087 0.000 0.755 103 L CB -0.454 41.650 42.059 0.075 0.000 0.904 103 L HN 0.244 nan 8.230 nan 0.000 0.435 104 A N 0.048 123.042 122.820 0.289 0.000 1.902 104 A HA -0.192 4.114 4.320 -0.024 0.000 0.217 104 A C 2.530 180.413 177.584 0.497 0.000 1.181 104 A CA 1.823 54.055 52.037 0.326 0.000 0.623 104 A CB -0.716 18.351 19.000 0.112 0.000 0.818 104 A HN 0.402 nan 8.150 nan 0.000 0.443 105 A N -1.182 122.004 122.820 0.610 0.000 1.898 105 A HA -0.003 4.303 4.320 -0.024 0.000 0.216 105 A C 2.048 179.947 177.584 0.525 0.000 1.181 105 A CA 1.536 54.020 52.037 0.745 0.000 0.620 105 A CB -0.732 18.768 19.000 0.832 0.000 0.819 105 A HN 0.682 nan 8.150 nan 0.000 0.442 106 F N -0.304 119.552 119.950 -0.157 0.000 2.069 106 F HA -0.191 4.319 4.527 -0.028 0.000 0.298 106 F C 1.946 177.592 175.800 -0.256 0.000 1.113 106 F CA 1.968 59.533 58.000 -0.724 0.000 1.214 106 F CB -0.469 38.001 39.000 -0.884 0.000 0.978 106 F HN 0.219 nan 8.300 nan 0.000 0.474 107 F N 0.159 120.138 119.950 0.048 0.000 2.234 107 F HA -0.094 4.417 4.527 -0.028 0.000 0.299 107 F C 2.512 178.244 175.800 -0.114 0.000 1.087 107 F CA 0.914 58.861 58.000 -0.088 0.000 1.340 107 F CB -0.917 38.091 39.000 0.013 0.000 1.031 107 F HN 0.103 nan 8.300 nan 0.000 0.500 108 A N 0.342 123.300 122.820 0.230 0.000 1.877 108 A HA -0.192 4.113 4.320 -0.024 0.000 0.216 108 A C 2.122 179.850 177.584 0.240 0.000 1.186 108 A CA 1.838 54.013 52.037 0.231 0.000 0.620 108 A CB -0.745 18.416 19.000 0.267 0.000 0.822 108 A HN 0.324 nan 8.150 nan 0.000 0.443 109 N N 0.137 119.013 118.700 0.293 0.000 2.120 109 N HA -0.116 4.609 4.740 -0.024 0.000 0.188 109 N C 1.782 177.303 175.510 0.018 0.000 1.024 109 N CA 1.567 54.752 53.050 0.225 0.000 0.852 109 N CB -0.408 38.253 38.487 0.291 0.000 1.003 109 N HN 0.262 nan 8.380 nan 0.000 0.424 110 V N 2.028 121.808 119.914 -0.223 0.000 2.295 110 V HA -0.208 3.897 4.120 -0.024 0.000 0.246 110 V C 2.494 178.436 176.094 -0.253 0.000 1.049 110 V CA 1.253 63.356 62.300 -0.328 0.000 1.024 110 V CB -0.345 31.169 31.823 -0.516 0.000 0.648 110 V HN 0.266 nan 8.190 nan 0.000 0.447 111 M N -0.578 118.834 119.600 -0.312 0.000 2.117 111 M HA -0.189 4.276 4.480 -0.024 0.000 0.262 111 M C 2.224 178.321 176.300 -0.339 0.000 1.065 111 M CA 2.166 57.120 55.300 -0.577 0.000 1.114 111 M CB -1.427 30.356 32.600 -1.360 0.000 1.361 111 M HN 0.570 nan 8.290 nan 0.000 0.408 112 H N 0.718 119.705 119.070 -0.138 0.000 2.293 112 H HA -0.101 4.441 4.556 -0.024 0.000 0.300 112 H C 1.716 177.095 175.328 0.085 0.000 1.082 112 H CA 2.232 58.376 56.048 0.160 0.000 1.308 112 H CB 0.023 29.926 29.762 0.235 0.000 1.375 112 H HN 0.460 nan 8.280 nan 0.000 0.495 113 E N -0.853 119.322 120.200 -0.041 0.000 2.347 113 E HA -0.069 4.267 4.350 -0.024 0.000 0.196 113 E C 1.279 177.834 176.600 -0.075 0.000 1.008 113 E CA 1.281 57.625 56.400 -0.093 0.000 0.852 113 E CB 0.190 29.878 29.700 -0.021 0.000 0.783 113 E HN 0.677 nan 8.360 nan 0.000 0.505 114 T N -3.180 111.340 114.554 -0.056 0.000 3.092 114 T HA 0.302 4.638 4.350 -0.024 0.000 0.258 114 T C 1.267 176.058 174.700 0.152 0.000 1.031 114 T CA 0.120 62.254 62.100 0.056 0.000 0.925 114 T CB 0.708 69.539 68.868 -0.062 0.000 1.036 114 T HN 0.155 nan 8.240 nan 0.000 0.544 115 G N 1.108 109.973 108.800 0.107 0.000 2.323 115 G HA2 0.186 4.132 3.960 -0.024 0.000 0.292 115 G HA3 0.186 4.132 3.960 -0.024 0.000 0.292 115 G C 0.916 175.859 174.900 0.072 0.000 1.040 115 G CA 0.097 45.295 45.100 0.162 0.000 0.942 115 G HN 1.849 nan 8.290 nan 0.000 0.506 116 G N -1.097 107.698 108.800 -0.008 0.000 2.248 116 G HA2 0.017 3.962 3.960 -0.024 0.000 0.252 116 G HA3 0.017 3.962 3.960 -0.024 0.000 0.252 116 G C 0.731 175.576 174.900 -0.093 0.000 1.085 116 G CA 0.215 45.276 45.100 -0.064 0.000 0.845 116 G HN 1.922 nan 8.290 nan 0.000 0.494 117 L N -2.928 118.229 121.223 -0.111 0.000 3.865 117 L HA -0.280 4.046 4.340 -0.024 0.000 0.408 117 L C 2.106 179.056 176.870 0.133 0.000 1.209 117 L CA 0.849 55.676 54.840 -0.022 0.000 0.940 117 L CB -2.125 39.909 42.059 -0.042 0.000 1.971 117 L HN 0.684 nan 8.230 nan 0.000 0.899 118 c N -0.936 117.651 118.600 -0.022 0.000 2.524 118 c HA 0.122 4.678 4.570 -0.024 0.000 0.284 118 c C 1.292 175.196 174.090 -0.308 0.000 1.346 118 c CA 0.289 56.463 56.329 -0.258 0.000 1.739 118 c CB -0.049 42.109 42.510 -0.586 0.000 2.119 118 c HN 0.386 nan 8.230 nan 0.000 0.501 119 Y N 0.524 120.905 120.300 0.135 0.000 2.342 119 Y HA 0.456 4.991 4.550 -0.025 0.000 0.334 119 Y C 1.004 176.987 175.900 0.138 0.000 1.067 119 Y CA -0.557 57.587 58.100 0.072 0.000 1.128 119 Y CB 0.818 39.286 38.460 0.015 0.000 1.200 119 Y HN 0.109 nan 8.280 nan 0.000 0.464 120 I N 0.931 121.568 120.570 0.111 0.000 2.556 120 I HA -0.047 4.109 4.170 -0.024 0.000 0.251 120 I C 0.202 176.347 176.117 0.047 0.000 1.105 120 I CA 0.548 61.825 61.300 -0.038 0.000 1.436 120 I CB 0.046 37.779 38.000 -0.445 0.000 1.139 120 I HN 0.569 nan 8.210 nan 0.000 0.438 121 N N 1.999 120.726 118.700 0.044 0.000 2.399 121 N HA 0.130 4.856 4.740 -0.024 0.000 0.295 121 N C -0.496 174.989 175.510 -0.041 0.000 1.048 121 N CA -0.296 52.783 53.050 0.048 0.000 0.886 121 N CB 1.581 40.070 38.487 0.004 0.000 1.185 121 N HN 0.151 nan 8.380 nan 0.000 0.487 122 E N 1.593 121.761 120.200 -0.053 0.000 2.568 122 E HA -0.127 4.209 4.350 -0.024 0.000 0.262 122 E C -0.446 175.998 176.600 -0.260 0.000 0.961 122 E CA 0.190 56.495 56.400 -0.157 0.000 0.945 122 E CB 0.525 30.151 29.700 -0.124 0.000 0.924 122 E HN 0.082 nan 8.360 nan 0.000 0.467 123 K N 3.809 124.047 120.400 -0.270 0.000 2.339 123 K HA 0.053 4.358 4.320 -0.024 0.000 0.286 123 K C -0.359 176.128 176.600 -0.188 0.000 1.050 123 K CA -0.183 55.947 56.287 -0.262 0.000 0.956 123 K CB 0.504 32.806 32.500 -0.330 0.000 0.990 123 K HN 0.565 nan 8.250 nan 0.000 0.475 124 N N 1.832 120.429 118.700 -0.172 0.000 2.686 124 N HA -0.155 4.570 4.740 -0.024 0.000 0.261 124 N C -2.355 173.093 175.510 -0.104 0.000 1.001 124 N CA 0.391 53.365 53.050 -0.127 0.000 0.764 124 N CB -1.220 37.211 38.487 -0.092 0.000 0.898 124 N HN 0.442 nan 8.380 nan 0.000 0.544 125 P HA 0.056 nan 4.420 nan 0.000 0.264 125 P C -1.382 175.905 177.300 -0.023 0.000 1.193 125 P CA -0.768 62.324 63.100 -0.013 0.000 0.763 125 P CB 0.500 32.212 31.700 0.021 0.000 0.810 126 P HA 0.084 nan 4.420 nan 0.000 0.235 126 P C 0.553 177.772 177.300 -0.135 0.000 1.177 126 P CA 0.815 63.867 63.100 -0.079 0.000 0.785 126 P CB 0.314 31.970 31.700 -0.073 0.000 0.885 127 I N -5.782 114.647 120.570 -0.234 0.000 3.279 127 I HA 0.461 4.617 4.170 -0.024 0.000 0.315 127 I C 0.358 176.334 176.117 -0.234 0.000 1.187 127 I CA -1.101 60.018 61.300 -0.301 0.000 0.953 127 I CB 1.136 38.848 38.000 -0.480 0.000 1.279 127 I HN -0.462 nan 8.210 nan 0.000 0.465 128 N N 0.474 119.078 118.700 -0.161 0.000 2.412 128 N HA 0.053 4.778 4.740 -0.024 0.000 0.184 128 N C -0.652 174.876 175.510 0.030 0.000 1.101 128 N CA 0.466 53.493 53.050 -0.037 0.000 0.881 128 N CB -0.306 38.164 38.487 -0.028 0.000 0.969 128 N HN 0.688 nan 8.380 nan 0.000 0.459 129 Y N -1.172 118.943 120.300 -0.307 0.000 3.234 129 Y HA -0.274 4.262 4.550 -0.024 0.000 0.207 129 Y C 0.294 176.105 175.900 -0.147 0.000 1.316 129 Y CA -0.149 57.490 58.100 -0.768 0.000 1.309 129 Y CB -2.161 35.712 38.460 -0.978 0.000 1.408 129 Y HN 0.140 nan 8.280 nan 0.000 0.544 130 c N 1.954 120.684 118.600 0.216 0.000 2.281 130 c HA 0.596 5.152 4.570 -0.024 0.000 0.323 130 c C 0.131 174.521 174.090 0.500 0.000 1.270 130 c CA -0.432 56.126 56.329 0.383 0.000 1.559 130 c CB 0.942 43.624 42.510 0.287 0.000 2.239 130 c HN 0.545 nan 8.230 nan 0.000 0.488 131 Q N 4.679 124.821 119.800 0.570 0.000 2.372 131 Q HA 0.308 4.634 4.340 -0.024 0.000 0.259 131 Q C 0.027 176.196 176.000 0.281 0.000 0.993 131 Q CA 0.021 56.069 55.803 0.408 0.000 0.854 131 Q CB 1.216 30.181 28.738 0.379 0.000 1.231 131 Q HN 0.892 nan 8.270 nan 0.000 0.462 132 S N 2.665 118.483 115.700 0.197 0.000 2.593 132 S HA 0.059 4.514 4.470 -0.024 0.000 0.300 132 S C -0.575 174.105 174.600 0.133 0.000 1.267 132 S CA 0.515 58.803 58.200 0.146 0.000 1.065 132 S CB 0.259 63.522 63.200 0.105 0.000 0.807 132 S HN 0.635 nan 8.310 nan 0.000 0.499 133 S N 2.241 118.018 115.700 0.128 0.000 2.533 133 S HA 0.461 4.916 4.470 -0.024 0.000 0.271 133 S C 0.636 175.274 174.600 0.063 0.000 1.143 133 S CA -0.124 58.144 58.200 0.113 0.000 0.891 133 S CB 1.376 64.701 63.200 0.207 0.000 1.105 133 S HN 0.902 nan 8.310 nan 0.000 0.468 134 S N 2.488 118.197 115.700 0.013 0.000 2.501 134 S HA 0.036 4.491 4.470 -0.024 0.000 0.220 134 S C 1.296 175.838 174.600 -0.096 0.000 0.997 134 S CA 1.014 59.197 58.200 -0.027 0.000 0.919 134 S CB -0.386 62.793 63.200 -0.035 0.000 0.778 134 S HN 0.673 nan 8.310 nan 0.000 0.523 135 T N 0.219 114.680 114.554 -0.154 0.000 2.939 135 T HA 0.144 4.479 4.350 -0.024 0.000 0.254 135 T C -0.266 174.091 174.700 -0.571 0.000 1.041 135 T CA 0.435 62.273 62.100 -0.436 0.000 1.142 135 T CB -0.189 68.343 68.868 -0.560 0.000 0.874 135 T HN 0.631 nan 8.240 nan 0.000 0.452 136 W N 3.321 124.645 121.300 0.040 0.000 2.148 136 W HA 0.349 4.996 4.660 -0.023 0.000 0.288 136 W C -2.804 173.727 176.519 0.019 0.000 0.920 136 W CA -2.437 54.928 57.345 0.033 0.000 1.904 136 W CB 0.599 30.101 29.460 0.070 0.000 2.083 136 W HN -0.051 nan 8.180 nan 0.000 0.398 137 P HA 0.034 nan 4.420 nan 0.000 0.271 137 P C 0.198 177.580 177.300 0.137 0.000 1.216 137 P CA 0.077 63.256 63.100 0.131 0.000 0.771 137 P CB 0.900 32.650 31.700 0.084 0.000 0.864 138 c N 2.807 121.493 118.600 0.143 0.000 2.637 138 c HA 0.175 4.731 4.570 -0.024 0.000 0.418 138 c C 1.204 175.421 174.090 0.211 0.000 1.319 138 c CA 0.163 56.614 56.329 0.203 0.000 1.949 138 c CB -0.733 41.926 42.510 0.249 0.000 2.639 138 c HN 0.514 nan 8.230 nan 0.000 0.594 139 T N 2.784 117.505 114.554 0.278 0.000 2.749 139 T HA 0.163 4.498 4.350 -0.024 0.000 0.295 139 T C 0.368 175.130 174.700 0.103 0.000 0.936 139 T CA 0.161 62.357 62.100 0.161 0.000 1.060 139 T CB 0.819 69.771 68.868 0.139 0.000 0.904 139 T HN 0.842 nan 8.240 nan 0.000 0.500 140 S N 2.753 118.495 115.700 0.069 0.000 2.546 140 S HA 0.350 4.805 4.470 -0.024 0.000 0.290 140 S C 1.613 176.216 174.600 0.004 0.000 1.290 140 S CA 0.791 59.014 58.200 0.040 0.000 1.069 140 S CB -0.443 62.778 63.200 0.034 0.000 0.846 140 S HN 1.228 nan 8.310 nan 0.000 0.495 141 G N 3.879 112.668 108.800 -0.018 0.000 2.195 141 G HA2 -0.179 3.766 3.960 -0.024 0.000 0.246 141 G HA3 -0.179 3.766 3.960 -0.024 0.000 0.246 141 G C -0.007 174.832 174.900 -0.102 0.000 0.984 141 G CA 0.219 45.292 45.100 -0.046 0.000 0.633 141 G HN 0.694 nan 8.290 nan 0.000 0.525 142 K N 0.609 120.913 120.400 -0.159 0.000 2.098 142 K HA 0.712 5.017 4.320 -0.024 0.000 0.258 142 K C -0.244 176.045 176.600 -0.518 0.000 0.973 142 K CA -0.271 55.806 56.287 -0.351 0.000 0.898 142 K CB 1.699 33.933 32.500 -0.444 0.000 1.057 142 K HN 0.227 nan 8.250 nan 0.000 0.447 143 S N 1.269 116.595 115.700 -0.622 0.000 2.482 143 S HA 0.441 4.897 4.470 -0.024 0.000 0.303 143 S C -0.807 173.219 174.600 -0.957 0.000 1.091 143 S CA -0.582 57.285 58.200 -0.555 0.000 1.057 143 S CB 0.329 63.435 63.200 -0.157 0.000 1.031 143 S HN 0.453 nan 8.310 nan 0.000 0.485 144 Y N 4.514 124.605 120.300 -0.348 0.000 2.756 144 Y HA 0.250 4.785 4.550 -0.025 0.000 0.300 144 Y C 1.295 176.945 175.900 -0.416 0.000 1.113 144 Y CA -0.833 56.910 58.100 -0.595 0.000 1.291 144 Y CB -0.512 37.697 38.460 -0.417 0.000 1.175 144 Y HN 0.723 nan 8.280 nan 0.000 0.534 145 H N -1.246 117.688 119.070 -0.226 0.000 2.801 145 H HA 0.238 4.779 4.556 -0.025 0.000 0.377 145 H C 0.736 175.895 175.328 -0.282 0.000 1.304 145 H CA -0.102 55.707 56.048 -0.397 0.000 1.451 145 H CB 0.863 30.542 29.762 -0.138 0.000 1.474 145 H HN 0.414 nan 8.280 nan 0.000 0.620 146 G N 1.195 109.915 108.800 -0.134 0.000 2.305 146 G HA2 0.242 4.188 3.960 -0.024 0.000 0.243 146 G HA3 0.242 4.188 3.960 -0.024 0.000 0.243 146 G C -0.271 174.700 174.900 0.118 0.000 1.288 146 G CA -0.502 44.566 45.100 -0.053 0.000 0.901 146 G HN 0.651 nan 8.290 nan 0.000 0.516 147 R N 1.432 121.973 120.500 0.068 0.000 2.673 147 R HA 0.676 5.001 4.340 -0.024 0.000 0.281 147 R C 0.327 176.659 176.300 0.052 0.000 0.991 147 R CA 0.059 56.208 56.100 0.082 0.000 0.896 147 R CB 2.158 32.516 30.300 0.097 0.000 1.201 147 R HN 1.263 nan 8.270 nan 0.000 0.457 148 G N 2.500 111.371 108.800 0.117 0.000 2.760 148 G HA2 -0.197 3.749 3.960 -0.024 0.000 0.246 148 G HA3 -0.197 3.749 3.960 -0.024 0.000 0.246 148 G C -2.189 172.751 174.900 0.067 0.000 1.359 148 G CA -0.907 44.306 45.100 0.188 0.000 0.861 148 G HN 0.431 nan 8.290 nan 0.000 0.541 149 P HA 0.048 nan 4.420 nan 0.000 0.218 149 P C 1.557 178.699 177.300 -0.263 0.000 1.148 149 P CA 1.247 64.110 63.100 -0.396 0.000 0.822 149 P CB 0.040 31.378 31.700 -0.604 0.000 0.784 150 L N -1.719 119.396 121.223 -0.179 0.000 3.014 150 L HA 0.213 4.539 4.340 -0.024 0.000 0.263 150 L C -0.013 176.725 176.870 -0.221 0.000 1.207 150 L CA -0.206 54.512 54.840 -0.204 0.000 1.017 150 L CB -0.136 41.797 42.059 -0.210 0.000 1.360 150 L HN -0.142 nan 8.230 nan 0.000 0.560 151 Q N 0.950 120.668 119.800 -0.138 0.000 2.460 151 Q HA -0.205 4.121 4.340 -0.024 0.000 0.311 151 Q C -0.104 175.796 176.000 -0.166 0.000 1.396 151 Q CA 0.472 56.207 55.803 -0.113 0.000 0.838 151 Q CB -1.533 27.148 28.738 -0.095 0.000 1.140 151 Q HN 0.333 nan 8.270 nan 0.000 0.415 152 L N 0.681 121.793 121.223 -0.185 0.000 2.640 152 L HA -0.017 4.308 4.340 -0.024 0.000 0.280 152 L C 0.016 176.790 176.870 -0.160 0.000 1.229 152 L CA 1.252 55.945 54.840 -0.245 0.000 0.919 152 L CB 0.523 42.342 42.059 -0.401 0.000 1.168 152 L HN 0.285 nan 8.230 nan 0.000 0.496 153 S N 3.419 119.080 115.700 -0.065 0.000 2.569 153 S HA 0.754 5.209 4.470 -0.024 0.000 0.280 153 S C -1.824 172.862 174.600 0.144 0.000 1.111 153 S CA -0.497 57.678 58.200 -0.042 0.000 0.887 153 S CB 1.091 64.083 63.200 -0.346 0.000 1.095 153 S HN 0.677 nan 8.310 nan 0.000 0.476 154 W N 1.970 123.301 121.300 0.052 0.000 3.078 154 W HA -0.219 4.426 4.660 -0.025 0.000 0.458 154 W C 0.938 177.228 176.519 -0.382 0.000 1.788 154 W CA 0.014 57.224 57.345 -0.226 0.000 0.459 154 W CB -0.826 28.124 29.460 -0.850 0.000 2.859 154 W HN 0.921 nan 8.180 nan 0.000 0.416 155 N N 1.381 119.871 118.700 -0.350 0.000 2.091 155 N HA -0.320 4.406 4.740 -0.024 0.000 0.193 155 N C 1.388 176.692 175.510 -0.342 0.000 1.021 155 N CA 2.800 55.393 53.050 -0.762 0.000 0.862 155 N CB -0.980 37.145 38.487 -0.605 0.000 1.018 155 N HN 0.790 nan 8.380 nan 0.000 0.429 156 Y N 0.160 120.423 120.300 -0.062 0.000 2.293 156 Y HA 0.159 4.694 4.550 -0.025 0.000 0.291 156 Y C 1.962 177.569 175.900 -0.488 0.000 1.137 156 Y CA 0.770 58.682 58.100 -0.313 0.000 1.202 156 Y CB -0.830 37.619 38.460 -0.017 0.000 0.990 156 Y HN -0.091 nan 8.280 nan 0.000 0.537 157 N N -0.194 118.365 118.700 -0.235 0.000 2.207 157 N HA -0.138 4.587 4.740 -0.024 0.000 0.182 157 N C 1.571 176.940 175.510 -0.235 0.000 1.020 157 N CA 1.356 54.374 53.050 -0.054 0.000 0.858 157 N CB -0.734 37.816 38.487 0.106 0.000 0.991 157 N HN 0.429 nan 8.380 nan 0.000 0.427 158 Y N 1.366 121.491 120.300 -0.291 0.000 2.181 158 Y HA -0.085 4.451 4.550 -0.023 0.000 0.288 158 Y C 2.583 178.201 175.900 -0.470 0.000 1.146 158 Y CA 1.474 59.415 58.100 -0.265 0.000 1.164 158 Y CB -0.786 37.624 38.460 -0.084 0.000 0.982 158 Y HN 0.077 nan 8.280 nan 0.000 0.515 159 G N -0.543 107.996 108.800 -0.434 0.000 2.459 159 G HA2 -0.287 3.658 3.960 -0.024 0.000 0.217 159 G HA3 -0.287 3.658 3.960 -0.024 0.000 0.217 159 G C 1.913 176.273 174.900 -0.899 0.000 1.183 159 G CA 1.158 45.904 45.100 -0.589 0.000 0.776 159 G HN 0.478 nan 8.290 nan 0.000 0.552 160 A N 1.025 123.095 122.820 -1.250 0.000 1.930 160 A HA 0.312 4.617 4.320 -0.024 0.000 0.217 160 A C 2.818 179.969 177.584 -0.721 0.000 1.175 160 A CA 2.197 53.816 52.037 -0.696 0.000 0.627 160 A CB -0.766 18.075 19.000 -0.265 0.000 0.815 160 A HN 0.814 nan 8.150 nan 0.000 0.443 161 A N -0.359 121.754 122.820 -1.179 0.000 1.877 161 A HA 0.093 4.398 4.320 -0.024 0.000 0.216 161 A C 2.423 179.469 177.584 -0.896 0.000 1.186 161 A CA 1.986 53.058 52.037 -1.609 0.000 0.620 161 A CB -1.423 16.878 19.000 -1.164 0.000 0.822 161 A HN 0.736 nan 8.150 nan 0.000 0.443 162 G N -0.552 107.704 108.800 -0.907 0.000 2.422 162 G HA2 -0.267 3.679 3.960 -0.024 0.000 0.218 162 G HA3 -0.267 3.679 3.960 -0.024 0.000 0.218 162 G C 1.639 176.230 174.900 -0.515 0.000 1.146 162 G CA 1.206 45.607 45.100 -1.165 0.000 0.769 162 G HN 0.581 nan 8.290 nan 0.000 0.547 163 K N 0.359 120.563 120.400 -0.326 0.000 2.057 163 K HA -0.099 4.207 4.320 -0.024 0.000 0.207 163 K C 2.680 179.240 176.600 -0.068 0.000 1.049 163 K CA 1.568 57.797 56.287 -0.097 0.000 0.931 163 K CB -0.262 32.282 32.500 0.074 0.000 0.714 163 K HN 0.305 nan 8.250 nan 0.000 0.440 164 S N 0.241 115.861 115.700 -0.133 0.000 2.371 164 S HA -0.033 4.422 4.470 -0.024 0.000 0.224 164 S C 1.838 176.456 174.600 0.030 0.000 1.029 164 S CA 0.953 59.152 58.200 -0.002 0.000 0.978 164 S CB -0.081 63.126 63.200 0.012 0.000 0.833 164 S HN 0.341 nan 8.310 nan 0.000 0.466 165 I N 0.190 120.754 120.570 -0.010 0.000 2.852 165 I HA 0.228 4.384 4.170 -0.024 0.000 0.264 165 I C 1.452 177.657 176.117 0.146 0.000 1.179 165 I CA 0.653 62.031 61.300 0.129 0.000 1.480 165 I CB 0.050 38.208 38.000 0.264 0.000 1.111 165 I HN 0.536 nan 8.210 nan 0.000 0.441 166 G N 1.799 110.662 108.800 0.105 0.000 2.226 166 G HA2 -0.207 3.738 3.960 -0.024 0.000 0.176 166 G HA3 -0.207 3.738 3.960 -0.024 0.000 0.176 166 G C -0.163 174.864 174.900 0.212 0.000 1.042 166 G CA -0.126 45.038 45.100 0.107 0.000 0.732 166 G HN 0.373 nan 8.290 nan 0.000 0.494 167 F N -1.615 118.333 119.950 -0.004 0.000 2.664 167 F HA 0.806 5.318 4.527 -0.024 0.000 0.317 167 F C -0.664 175.152 175.800 0.027 0.000 1.108 167 F CA -1.805 56.204 58.000 0.014 0.000 0.957 167 F CB 1.394 40.405 39.000 0.019 0.000 1.365 167 F HN -0.040 nan 8.300 nan 0.000 0.475 168 D N 1.213 121.641 120.400 0.046 0.000 2.422 168 D HA 0.234 4.859 4.640 -0.024 0.000 0.227 168 D C 1.121 177.376 176.300 -0.075 0.000 1.190 168 D CA 0.278 54.249 54.000 -0.048 0.000 0.905 168 D CB 1.305 42.147 40.800 0.069 0.000 1.034 168 D HN 0.853 nan 8.370 nan 0.000 0.507 169 G N 3.145 111.722 108.800 -0.371 0.000 2.422 169 G HA2 -0.165 3.781 3.960 -0.024 0.000 0.218 169 G HA3 -0.165 3.781 3.960 -0.024 0.000 0.218 169 G C 1.587 176.585 174.900 0.163 0.000 1.140 169 G CA 0.333 45.340 45.100 -0.154 0.000 0.775 169 G HN 0.524 nan 8.290 nan 0.000 0.545 170 L N 0.155 121.447 121.223 0.115 0.000 2.095 170 L HA 0.070 4.396 4.340 -0.024 0.000 0.204 170 L C 2.345 179.357 176.870 0.237 0.000 1.080 170 L CA 0.732 55.699 54.840 0.212 0.000 0.759 170 L CB -0.227 41.927 42.059 0.158 0.000 0.914 170 L HN 0.102 nan 8.230 nan 0.000 0.439 171 N N -0.380 118.407 118.700 0.145 0.000 2.392 171 N HA 0.003 4.728 4.740 -0.024 0.000 0.177 171 N C 0.184 175.744 175.510 0.084 0.000 1.066 171 N CA 0.497 53.608 53.050 0.101 0.000 0.895 171 N CB 0.282 38.818 38.487 0.081 0.000 0.988 171 N HN 0.285 nan 8.380 nan 0.000 0.457 172 N N 0.661 119.443 118.700 0.137 0.000 2.642 172 N HA 0.162 4.887 4.740 -0.024 0.000 0.308 172 N C -2.055 173.588 175.510 0.222 0.000 1.914 172 N CA -0.873 52.266 53.050 0.148 0.000 0.893 172 N CB 1.557 40.159 38.487 0.191 0.000 1.322 172 N HN 0.125 nan 8.380 nan 0.000 0.490 173 P HA -0.157 nan 4.420 nan 0.000 0.220 173 P C 1.243 178.599 177.300 0.092 0.000 1.148 173 P CA 1.163 64.335 63.100 0.120 0.000 0.803 173 P CB 0.389 31.807 31.700 -0.470 0.000 0.782 174 E N 1.694 121.879 120.200 -0.025 0.000 2.267 174 E HA -0.199 4.137 4.350 -0.024 0.000 0.197 174 E C 1.488 178.080 176.600 -0.013 0.000 0.998 174 E CA 1.072 57.446 56.400 -0.042 0.000 0.830 174 E CB -0.766 28.901 29.700 -0.056 0.000 0.751 174 E HN 0.279 nan 8.360 nan 0.000 0.491 175 K N 0.762 121.162 120.400 0.000 0.000 2.211 175 K HA -0.067 4.238 4.320 -0.024 0.000 0.204 175 K C 2.195 178.709 176.600 -0.144 0.000 1.047 175 K CA 1.317 57.542 56.287 -0.102 0.000 0.935 175 K CB -0.130 32.236 32.500 -0.223 0.000 0.728 175 K HN 0.074 nan 8.250 nan 0.000 0.452 176 V N 0.361 120.223 119.914 -0.087 0.000 2.759 176 V HA -0.119 3.986 4.120 -0.024 0.000 0.256 176 V C 2.038 178.169 176.094 0.063 0.000 1.080 176 V CA 1.959 64.239 62.300 -0.033 0.000 1.101 176 V CB -0.325 31.538 31.823 0.067 0.000 0.698 176 V HN 0.435 nan 8.190 nan 0.000 0.477 177 G N -1.575 107.222 108.800 -0.006 0.000 3.126 177 G HA2 0.092 4.038 3.960 -0.024 0.000 0.224 177 G HA3 0.092 4.038 3.960 -0.024 0.000 0.224 177 G C 1.167 175.932 174.900 -0.225 0.000 1.142 177 G CA 0.030 45.029 45.100 -0.169 0.000 0.759 177 G HN 0.518 nan 8.290 nan 0.000 0.550 178 Q N -0.754 119.075 119.800 0.048 0.000 2.404 178 Q HA 0.120 4.446 4.340 -0.024 0.000 0.262 178 Q C -0.318 175.849 176.000 0.278 0.000 0.846 178 Q CA -0.111 55.764 55.803 0.120 0.000 0.978 178 Q CB 1.088 29.843 28.738 0.029 0.000 1.156 178 Q HN 0.234 nan 8.270 nan 0.000 0.548 179 D N 0.394 120.914 120.400 0.201 0.000 2.414 179 D HA 0.084 4.709 4.640 -0.024 0.000 0.232 179 D C 0.690 176.977 176.300 -0.022 0.000 1.070 179 D CA -0.019 54.017 54.000 0.061 0.000 0.839 179 D CB 1.564 42.339 40.800 -0.041 0.000 1.079 179 D HN 0.105 nan 8.370 nan 0.000 0.521 180 S N 2.265 117.796 115.700 -0.281 0.000 2.370 180 S HA -0.180 4.276 4.470 -0.024 0.000 0.226 180 S C 1.696 176.221 174.600 -0.126 0.000 1.033 180 S CA 1.278 59.123 58.200 -0.591 0.000 1.011 180 S CB -0.292 62.542 63.200 -0.610 0.000 0.852 180 S HN 0.487 nan 8.310 nan 0.000 0.457 181 T N 2.621 117.144 114.554 -0.053 0.000 2.812 181 T HA 0.189 4.525 4.350 -0.024 0.000 0.264 181 T C 1.759 176.489 174.700 0.049 0.000 1.042 181 T CA 1.260 63.377 62.100 0.027 0.000 1.140 181 T CB -0.460 68.399 68.868 -0.015 0.000 0.870 181 T HN 0.361 nan 8.240 nan 0.000 0.445 182 I N 0.951 121.504 120.570 -0.028 0.000 2.208 182 I HA -0.215 3.941 4.170 -0.024 0.000 0.245 182 I C 2.792 178.896 176.117 -0.021 0.000 1.097 182 I CA 0.958 62.204 61.300 -0.090 0.000 1.363 182 I CB -0.416 37.388 38.000 -0.328 0.000 1.051 182 I HN 0.237 nan 8.210 nan 0.000 0.413 183 S N 0.539 116.257 115.700 0.029 0.000 2.353 183 S HA -0.208 4.248 4.470 -0.024 0.000 0.222 183 S C 1.959 176.630 174.600 0.117 0.000 1.035 183 S CA 1.672 59.932 58.200 0.102 0.000 1.025 183 S CB -0.327 63.025 63.200 0.253 0.000 0.902 183 S HN 0.302 nan 8.310 nan 0.000 0.440 184 F N 1.708 121.765 119.950 0.178 0.000 2.216 184 F HA 0.059 4.570 4.527 -0.026 0.000 0.300 184 F C 2.302 178.199 175.800 0.162 0.000 1.085 184 F CA 1.134 59.266 58.000 0.220 0.000 1.326 184 F CB -0.244 38.905 39.000 0.248 0.000 1.027 184 F HN 0.174 nan 8.300 nan 0.000 0.497 185 K N -0.481 120.096 120.400 0.295 0.000 2.097 185 K HA -0.166 4.139 4.320 -0.024 0.000 0.206 185 K C 2.107 178.867 176.600 0.266 0.000 1.049 185 K CA 1.858 58.310 56.287 0.276 0.000 0.933 185 K CB -0.556 32.099 32.500 0.259 0.000 0.717 185 K HN 0.382 nan 8.250 nan 0.000 0.442 186 T N -1.039 113.643 114.554 0.214 0.000 2.833 186 T HA -0.080 4.256 4.350 -0.024 0.000 0.269 186 T C 2.045 176.946 174.700 0.335 0.000 1.054 186 T CA 1.082 63.323 62.100 0.234 0.000 1.135 186 T CB -0.172 68.752 68.868 0.094 0.000 0.869 186 T HN 0.163 nan 8.240 nan 0.000 0.466 187 A N 1.007 123.995 122.820 0.280 0.000 1.898 187 A HA 0.207 4.512 4.320 -0.024 0.000 0.214 187 A C 2.609 180.449 177.584 0.426 0.000 1.183 187 A CA 1.227 53.474 52.037 0.350 0.000 0.622 187 A CB -0.857 18.340 19.000 0.328 0.000 0.824 187 A HN 0.403 nan 8.150 nan 0.000 0.444 188 V N -1.859 118.152 119.914 0.162 0.000 2.358 188 V HA -0.243 3.862 4.120 -0.024 0.000 0.246 188 V C 2.186 178.040 176.094 -0.400 0.000 1.047 188 V CA 1.743 63.839 62.300 -0.339 0.000 1.035 188 V CB -1.025 30.400 31.823 -0.662 0.000 0.658 188 V HN 0.857 nan 8.190 nan 0.000 0.452 189 W N 0.623 121.547 121.300 -0.626 0.000 2.335 189 W HA -0.295 4.351 4.660 -0.023 0.000 0.311 189 W C 2.319 178.718 176.519 -0.200 0.000 1.213 189 W CA 2.018 58.955 57.345 -0.680 0.000 1.274 189 W CB -0.552 28.705 29.460 -0.338 0.000 1.148 189 W HN 0.315 nan 8.180 nan 0.000 0.498 190 F N 0.079 119.962 119.950 -0.112 0.000 2.134 190 F HA -0.218 4.293 4.527 -0.026 0.000 0.299 190 F C 2.292 177.963 175.800 -0.216 0.000 1.097 190 F CA 2.500 60.319 58.000 -0.302 0.000 1.264 190 F CB -1.076 37.963 39.000 0.065 0.000 1.001 190 F HN 0.099 nan 8.300 nan 0.000 0.479 191 W N 0.493 121.784 121.300 -0.015 0.000 2.358 191 W HA -0.232 4.411 4.660 -0.029 0.000 0.303 191 W C 1.754 178.183 176.519 -0.151 0.000 1.208 191 W CA 1.596 58.958 57.345 0.028 0.000 1.274 191 W CB -0.148 29.463 29.460 0.252 0.000 1.138 191 W HN 0.090 nan 8.180 nan 0.000 0.515 192 M N -0.321 119.209 119.600 -0.116 0.000 2.552 192 M HA -0.011 4.454 4.480 -0.024 0.000 0.264 192 M C 1.490 177.596 176.300 -0.322 0.000 1.159 192 M CA 1.231 56.420 55.300 -0.186 0.000 1.176 192 M CB -0.721 31.767 32.600 -0.187 0.000 1.327 192 M HN -0.206 nan 8.290 nan 0.000 0.481 193 K N -1.017 119.039 120.400 -0.572 0.000 2.425 193 K HA 0.250 4.555 4.320 -0.024 0.000 0.201 193 K C 0.861 177.012 176.600 -0.748 0.000 1.128 193 K CA 0.317 56.248 56.287 -0.594 0.000 1.000 193 K CB 0.525 32.651 32.500 -0.623 0.000 0.961 193 K HN 0.297 nan 8.250 nan 0.000 0.555 194 N N 1.307 119.382 118.700 -1.041 0.000 2.238 194 N HA 0.025 4.750 4.740 -0.024 0.000 0.235 194 N C -0.825 174.131 175.510 -0.923 0.000 1.209 194 N CA 0.083 52.545 53.050 -0.980 0.000 0.879 194 N CB 0.815 38.487 38.487 -1.358 0.000 1.136 194 N HN 0.113 nan 8.380 nan 0.000 0.517 195 S N -1.019 114.185 115.700 -0.827 0.000 2.636 195 S HA 0.314 4.770 4.470 -0.024 0.000 0.268 195 S C -0.518 173.791 174.600 -0.486 0.000 1.159 195 S CA -0.749 57.022 58.200 -0.715 0.000 0.815 195 S CB 0.870 63.435 63.200 -1.058 0.000 1.130 195 S HN -0.037 nan 8.310 nan 0.000 0.471 196 N N 0.096 118.565 118.700 -0.384 0.000 2.370 196 N HA 0.175 4.901 4.740 -0.024 0.000 0.198 196 N C 1.048 176.323 175.510 -0.392 0.000 1.156 196 N CA 0.097 52.959 53.050 -0.312 0.000 0.839 196 N CB -0.887 37.464 38.487 -0.226 0.000 0.989 196 N HN 0.547 nan 8.380 nan 0.000 0.468 197 C N -0.480 118.466 119.300 -0.589 0.000 2.436 197 C HA -0.114 4.332 4.460 -0.024 0.000 0.277 197 C C 2.595 177.094 174.990 -0.820 0.000 1.241 197 C CA 0.492 58.949 59.018 -0.935 0.000 1.721 197 C CB -1.103 25.605 27.740 -1.719 0.000 2.043 197 C HN 0.592 nan 8.230 nan 0.000 0.472 198 H N 0.270 118.876 119.070 -0.773 0.000 2.321 198 H HA -0.152 4.390 4.556 -0.024 0.000 0.300 198 H C 2.505 177.757 175.328 -0.125 0.000 1.087 198 H CA 2.019 57.921 56.048 -0.244 0.000 1.319 198 H CB -0.241 29.499 29.762 -0.037 0.000 1.379 198 H HN 0.469 nan 8.280 nan 0.000 0.501 199 S N 0.042 115.615 115.700 -0.213 0.000 2.370 199 S HA -0.154 4.302 4.470 -0.024 0.000 0.226 199 S C 2.436 176.917 174.600 -0.199 0.000 1.033 199 S CA 1.395 59.474 58.200 -0.201 0.000 1.011 199 S CB -0.526 62.595 63.200 -0.131 0.000 0.852 199 S HN 0.586 nan 8.310 nan 0.000 0.457 200 A N 1.054 123.750 122.820 -0.207 0.000 1.865 200 A HA -0.041 4.265 4.320 -0.024 0.000 0.217 200 A C 2.125 179.637 177.584 -0.120 0.000 1.191 200 A CA 1.746 53.684 52.037 -0.164 0.000 0.623 200 A CB -0.882 18.000 19.000 -0.197 0.000 0.826 200 A HN 0.597 nan 8.150 nan 0.000 0.444 201 I N 0.387 120.891 120.570 -0.109 0.000 3.001 201 I HA -0.076 4.080 4.170 -0.024 0.000 0.268 201 I C 1.810 177.913 176.117 -0.024 0.000 1.267 201 I CA 1.858 63.160 61.300 0.004 0.000 1.472 201 I CB -0.069 38.040 38.000 0.180 0.000 1.089 201 I HN 0.437 nan 8.210 nan 0.000 0.468 202 T N -4.381 110.093 114.554 -0.135 0.000 3.176 202 T HA 0.269 4.605 4.350 -0.024 0.000 0.263 202 T C 0.927 175.570 174.700 -0.095 0.000 1.021 202 T CA 0.138 62.156 62.100 -0.135 0.000 0.905 202 T CB -0.184 68.520 68.868 -0.274 0.000 1.057 202 T HN 0.102 nan 8.240 nan 0.000 0.558 203 S N 0.309 115.963 115.700 -0.078 0.000 2.937 203 S HA 0.549 5.005 4.470 -0.024 0.000 0.252 203 S C 1.429 176.008 174.600 -0.035 0.000 1.022 203 S CA -0.197 57.970 58.200 -0.055 0.000 1.079 203 S CB 0.541 63.701 63.200 -0.067 0.000 1.035 203 S HN 0.882 nan 8.310 nan 0.000 0.594 204 G N 2.055 110.843 108.800 -0.021 0.000 2.157 204 G HA2 -0.286 3.659 3.960 -0.024 0.000 0.248 204 G HA3 -0.286 3.659 3.960 -0.024 0.000 0.248 204 G C 0.549 175.444 174.900 -0.007 0.000 0.979 204 G CA 0.286 45.383 45.100 -0.004 0.000 0.650 204 G HN 0.522 nan 8.290 nan 0.000 0.529 205 Q N 0.066 119.850 119.800 -0.026 0.000 2.451 205 Q HA 0.378 4.703 4.340 -0.024 0.000 0.206 205 Q C 1.777 177.761 176.000 -0.028 0.000 0.947 205 Q CA 0.517 56.297 55.803 -0.038 0.000 0.937 205 Q CB 0.217 28.913 28.738 -0.070 0.000 1.025 205 Q HN 1.628 nan 8.270 nan 0.000 0.511 206 G N 1.025 109.827 108.800 0.004 0.000 2.749 206 G HA2 -0.363 3.583 3.960 -0.024 0.000 0.242 206 G HA3 -0.363 3.583 3.960 -0.024 0.000 0.242 206 G C 0.061 174.961 174.900 0.001 0.000 1.364 206 G CA -0.038 45.086 45.100 0.040 0.000 0.888 206 G HN 0.309 nan 8.290 nan 0.000 0.566 207 F N 2.004 121.823 119.950 -0.219 0.000 2.161 207 F HA 0.006 4.530 4.527 -0.004 0.000 0.300 207 F C 2.641 178.325 175.800 -0.193 0.000 1.089 207 F CA 2.986 60.754 58.000 -0.386 0.000 1.282 207 F CB -0.709 37.700 39.000 -0.985 0.000 1.010 207 F HN 0.709 nan 8.300 nan 0.000 0.485 208 G N -0.483 108.209 108.800 -0.180 0.000 2.442 208 G HA2 -0.233 3.713 3.960 -0.024 0.000 0.219 208 G HA3 -0.233 3.713 3.960 -0.024 0.000 0.219 208 G C 1.951 176.709 174.900 -0.237 0.000 1.141 208 G CA 0.704 45.679 45.100 -0.209 0.000 0.763 208 G HN 0.624 nan 8.290 nan 0.000 0.554 209 G N 0.443 109.131 108.800 -0.187 0.000 2.432 209 G HA2 -0.152 3.794 3.960 -0.024 0.000 0.219 209 G HA3 -0.152 3.794 3.960 -0.024 0.000 0.219 209 G C 1.980 176.736 174.900 -0.241 0.000 1.135 209 G CA 2.107 47.101 45.100 -0.176 0.000 0.767 209 G HN 0.600 nan 8.290 nan 0.000 0.550 210 T N -0.494 113.867 114.554 -0.321 0.000 2.857 210 T HA 0.047 4.382 4.350 -0.024 0.000 0.266 210 T C 2.387 176.884 174.700 -0.338 0.000 1.048 210 T CA 0.901 62.785 62.100 -0.360 0.000 1.139 210 T CB -0.251 68.455 68.868 -0.270 0.000 0.874 210 T HN 0.255 nan 8.240 nan 0.000 0.455 211 I N 1.196 121.492 120.570 -0.455 0.000 2.179 211 I HA -0.122 4.033 4.170 -0.024 0.000 0.242 211 I C 2.937 178.949 176.117 -0.175 0.000 1.088 211 I CA 1.554 62.664 61.300 -0.317 0.000 1.357 211 I CB -0.425 37.371 38.000 -0.340 0.000 1.051 211 I HN 0.242 nan 8.210 nan 0.000 0.409 212 K N 1.291 121.588 120.400 -0.171 0.000 2.103 212 K HA -0.203 4.103 4.320 -0.024 0.000 0.207 212 K C 2.157 178.698 176.600 -0.099 0.000 1.048 212 K CA 1.565 57.784 56.287 -0.113 0.000 0.930 212 K CB -0.086 32.349 32.500 -0.108 0.000 0.716 212 K HN 0.333 nan 8.250 nan 0.000 0.444 213 A N 0.614 123.351 122.820 -0.138 0.000 2.015 213 A HA -0.063 4.243 4.320 -0.024 0.000 0.219 213 A C 1.943 179.502 177.584 -0.042 0.000 1.163 213 A CA 1.072 53.026 52.037 -0.139 0.000 0.646 213 A CB -0.221 18.632 19.000 -0.244 0.000 0.806 213 A HN 0.302 nan 8.150 nan 0.000 0.448 214 I N -1.725 118.851 120.570 0.011 0.000 2.556 214 I HA 0.030 4.185 4.170 -0.024 0.000 0.251 214 I C 0.469 176.655 176.117 0.115 0.000 1.105 214 I CA 0.652 62.044 61.300 0.152 0.000 1.436 214 I CB 0.257 38.339 38.000 0.136 0.000 1.139 214 I HN 0.293 nan 8.210 nan 0.000 0.438 215 N N -0.554 118.173 118.700 0.045 0.000 2.839 215 N HA 0.037 4.762 4.740 -0.024 0.000 0.230 215 N C 0.691 176.209 175.510 0.014 0.000 1.388 215 N CA 0.138 53.218 53.050 0.049 0.000 0.747 215 N CB 0.624 39.147 38.487 0.061 0.000 1.411 215 N HN 0.029 nan 8.380 nan 0.000 0.556 216 S N 1.893 117.597 115.700 0.007 0.000 2.442 216 S HA -0.215 4.241 4.470 -0.024 0.000 0.236 216 S C 1.904 176.503 174.600 -0.002 0.000 1.007 216 S CA 0.834 59.027 58.200 -0.012 0.000 0.965 216 S CB -0.312 62.877 63.200 -0.018 0.000 0.773 216 S HN 0.678 nan 8.310 nan 0.000 0.504 217 M N 1.187 120.798 119.600 0.017 0.000 2.346 217 M HA -0.096 4.369 4.480 -0.024 0.000 0.263 217 M C 1.674 177.985 176.300 0.019 0.000 1.064 217 M CA 1.704 57.018 55.300 0.023 0.000 1.083 217 M CB -0.345 32.280 32.600 0.042 0.000 1.399 217 M HN 0.350 nan 8.290 nan 0.000 0.435 218 E N 0.030 120.237 120.200 0.013 0.000 2.208 218 E HA -0.037 4.299 4.350 -0.024 0.000 0.193 218 E C 0.773 177.372 176.600 -0.003 0.000 0.988 218 E CA 0.325 56.730 56.400 0.007 0.000 0.828 218 E CB 0.067 29.763 29.700 -0.007 0.000 0.763 218 E HN 0.539 nan 8.360 nan 0.000 0.478 219 c N 1.359 119.952 118.600 -0.013 0.000 2.553 219 c HA 0.084 4.640 4.570 -0.024 0.000 0.345 219 c C 0.971 175.057 174.090 -0.007 0.000 1.369 219 c CA -0.707 55.611 56.329 -0.017 0.000 2.447 219 c CB 0.047 42.538 42.510 -0.031 0.000 2.358 219 c HN 0.537 nan 8.230 nan 0.000 0.676 220 N N 0.416 119.112 118.700 -0.006 0.000 2.708 220 N HA -0.211 4.515 4.740 -0.024 0.000 0.249 220 N C 0.779 176.291 175.510 0.004 0.000 1.097 220 N CA 1.419 54.468 53.050 -0.002 0.000 0.710 220 N CB -1.434 37.051 38.487 -0.004 0.000 1.032 220 N HN 1.447 nan 8.380 nan 0.000 0.551 221 G N -2.101 106.703 108.800 0.006 0.000 2.176 221 G HA2 -0.291 3.655 3.960 -0.024 0.000 0.253 221 G HA3 -0.291 3.655 3.960 -0.024 0.000 0.253 221 G C 1.187 176.095 174.900 0.013 0.000 0.979 221 G CA 0.849 45.955 45.100 0.010 0.000 0.641 221 G HN 0.782 nan 8.290 nan 0.000 0.530 222 G N 0.210 109.018 108.800 0.012 0.000 2.514 222 G HA2 -0.044 3.901 3.960 -0.024 0.000 0.217 222 G HA3 -0.044 3.901 3.960 -0.024 0.000 0.217 222 G C 0.752 175.666 174.900 0.023 0.000 1.198 222 G CA 1.429 46.539 45.100 0.018 0.000 0.780 222 G HN 0.956 nan 8.290 nan 0.000 0.565 223 N N -0.766 117.948 118.700 0.023 0.000 2.653 223 N HA 0.125 4.851 4.740 -0.024 0.000 0.261 223 N C 1.167 176.692 175.510 0.026 0.000 1.216 223 N CA 0.433 53.501 53.050 0.030 0.000 0.784 223 N CB 1.357 39.869 38.487 0.042 0.000 1.327 223 N HN 0.133 nan 8.380 nan 0.000 0.539 224 S N 0.557 116.272 115.700 0.025 0.000 2.402 224 S HA -0.047 4.409 4.470 -0.024 0.000 0.229 224 S C 1.925 176.542 174.600 0.030 0.000 1.021 224 S CA 1.255 59.469 58.200 0.024 0.000 0.974 224 S CB -0.311 62.903 63.200 0.022 0.000 0.800 224 S HN 0.441 nan 8.310 nan 0.000 0.484 225 G N 1.482 110.304 108.800 0.036 0.000 2.418 225 G HA2 -0.152 3.794 3.960 -0.024 0.000 0.217 225 G HA3 -0.152 3.794 3.960 -0.024 0.000 0.217 225 G C 1.394 176.330 174.900 0.060 0.000 1.158 225 G CA 0.814 45.942 45.100 0.047 0.000 0.771 225 G HN 0.633 nan 8.290 nan 0.000 0.545 226 E N -0.197 120.038 120.200 0.058 0.000 2.072 226 E HA -0.067 4.268 4.350 -0.024 0.000 0.191 226 E C 2.772 179.327 176.600 -0.075 0.000 0.985 226 E CA 0.853 57.273 56.400 0.033 0.000 0.801 226 E CB -0.114 29.618 29.700 0.053 0.000 0.750 226 E HN 0.275 nan 8.360 nan 0.000 0.452 227 V N 0.827 120.725 119.914 -0.026 0.000 2.287 227 V HA -0.287 3.818 4.120 -0.024 0.000 0.248 227 V C 2.402 178.525 176.094 0.048 0.000 1.053 227 V CA 1.999 64.296 62.300 -0.006 0.000 1.027 227 V CB -0.540 31.289 31.823 0.010 0.000 0.646 227 V HN 0.259 nan 8.190 nan 0.000 0.447 228 S N 0.240 115.968 115.700 0.046 0.000 2.382 228 S HA -0.199 4.257 4.470 -0.024 0.000 0.228 228 S C 2.283 176.918 174.600 0.058 0.000 1.027 228 S CA 1.980 60.213 58.200 0.056 0.000 0.991 228 S CB -0.351 62.871 63.200 0.038 0.000 0.823 228 S HN 0.852 nan 8.310 nan 0.000 0.469 229 S N 1.639 117.377 115.700 0.062 0.000 2.355 229 S HA -0.068 4.387 4.470 -0.024 0.000 0.222 229 S C 1.936 176.642 174.600 0.176 0.000 1.031 229 S CA 0.753 59.015 58.200 0.103 0.000 0.993 229 S CB -0.583 62.774 63.200 0.261 0.000 0.859 229 S HN 0.573 nan 8.310 nan 0.000 0.453 230 R N 0.791 121.377 120.500 0.143 0.000 2.073 230 R HA 0.008 4.333 4.340 -0.024 0.000 0.234 230 R C 2.425 178.977 176.300 0.420 0.000 1.134 230 R CA 1.483 57.790 56.100 0.346 0.000 0.952 230 R CB -1.015 29.442 30.300 0.261 0.000 0.850 230 R HN 0.333 nan 8.270 nan 0.000 0.433 231 V N 1.954 122.085 119.914 0.361 0.000 2.332 231 V HA -0.307 3.799 4.120 -0.024 0.000 0.248 231 V C 2.221 178.379 176.094 0.106 0.000 1.055 231 V CA 1.937 64.381 62.300 0.240 0.000 1.038 231 V CB -0.793 31.168 31.823 0.229 0.000 0.651 231 V HN 0.486 nan 8.190 nan 0.000 0.450 232 N N -0.785 117.952 118.700 0.062 0.000 2.069 232 N HA -0.234 4.491 4.740 -0.024 0.000 0.191 232 N C 2.018 177.513 175.510 -0.025 0.000 1.031 232 N CA 1.990 55.022 53.050 -0.029 0.000 0.852 232 N CB -0.220 38.194 38.487 -0.121 0.000 1.018 232 N HN 0.603 nan 8.380 nan 0.000 0.423 233 Y N -0.481 119.845 120.300 0.044 0.000 2.181 233 Y HA -0.270 4.262 4.550 -0.030 0.000 0.288 233 Y C 2.415 178.301 175.900 -0.024 0.000 1.146 233 Y CA 1.411 59.528 58.100 0.027 0.000 1.164 233 Y CB -0.412 38.101 38.460 0.089 0.000 0.982 233 Y HN 0.202 nan 8.280 nan 0.000 0.515 234 Y N 1.309 121.538 120.300 -0.119 0.000 2.181 234 Y HA -0.263 4.293 4.550 0.009 0.000 0.288 234 Y C 2.075 177.868 175.900 -0.178 0.000 1.146 234 Y CA 1.605 59.481 58.100 -0.373 0.000 1.164 234 Y CB -0.311 37.435 38.460 -1.190 0.000 0.982 234 Y HN -0.041 nan 8.280 nan 0.000 0.515 235 K N 0.149 120.455 120.400 -0.156 0.000 2.057 235 K HA -0.201 4.105 4.320 -0.024 0.000 0.206 235 K C 2.207 178.723 176.600 -0.140 0.000 1.050 235 K CA 1.625 57.804 56.287 -0.178 0.000 0.935 235 K CB -0.207 32.261 32.500 -0.053 0.000 0.715 235 K HN 0.265 nan 8.250 nan 0.000 0.439 236 K N 1.517 121.876 120.400 -0.067 0.000 2.057 236 K HA -0.129 4.177 4.320 -0.024 0.000 0.207 236 K C 2.007 178.589 176.600 -0.030 0.000 1.049 236 K CA 1.247 57.511 56.287 -0.038 0.000 0.931 236 K CB -0.057 32.441 32.500 -0.002 0.000 0.714 236 K HN 0.035 nan 8.250 nan 0.000 0.440 237 I N 0.781 121.343 120.570 -0.014 0.000 2.252 237 I HA -0.312 3.844 4.170 -0.024 0.000 0.245 237 I C 2.469 178.598 176.117 0.021 0.000 1.102 237 I CA 0.695 62.036 61.300 0.069 0.000 1.385 237 I CB -0.260 37.813 38.000 0.121 0.000 1.064 237 I HN 0.326 nan 8.210 nan 0.000 0.414 238 C N -0.274 118.909 119.300 -0.194 0.000 2.413 238 C HA -0.190 4.255 4.460 -0.024 0.000 0.276 238 C C 3.329 178.261 174.990 -0.096 0.000 1.248 238 C CA 1.588 60.470 59.018 -0.226 0.000 1.742 238 C CB -0.933 26.543 27.740 -0.441 0.000 2.017 238 C HN 0.547 nan 8.230 nan 0.000 0.481 239 S N -0.184 115.469 115.700 -0.078 0.000 2.370 239 S HA -0.220 4.236 4.470 -0.024 0.000 0.226 239 S C 1.910 176.519 174.600 0.014 0.000 1.033 239 S CA 1.607 59.786 58.200 -0.035 0.000 1.011 239 S CB -0.281 62.895 63.200 -0.040 0.000 0.852 239 S HN 0.729 nan 8.310 nan 0.000 0.457 240 Q N -0.085 119.755 119.800 0.067 0.000 2.172 240 Q HA 0.086 4.411 4.340 -0.024 0.000 0.200 240 Q C 1.979 178.147 176.000 0.279 0.000 0.964 240 Q CA 1.002 56.906 55.803 0.168 0.000 0.855 240 Q CB -0.147 28.676 28.738 0.142 0.000 0.918 240 Q HN 0.511 nan 8.270 nan 0.000 0.444 241 L N -0.724 120.597 121.223 0.162 0.000 2.509 241 L HA 0.127 4.453 4.340 -0.024 0.000 0.222 241 L C 1.038 177.893 176.870 -0.024 0.000 1.123 241 L CA 0.339 55.166 54.840 -0.023 0.000 0.856 241 L CB -0.086 41.878 42.059 -0.159 0.000 0.985 241 L HN 0.378 nan 8.230 nan 0.000 0.456 242 G N 0.986 109.784 108.800 -0.004 0.000 2.221 242 G HA2 -0.255 3.691 3.960 -0.024 0.000 0.265 242 G HA3 -0.255 3.691 3.960 -0.024 0.000 0.265 242 G C -0.112 174.773 174.900 -0.025 0.000 1.041 242 G CA 0.442 45.534 45.100 -0.013 0.000 0.807 242 G HN 0.187 nan 8.290 nan 0.000 0.502 243 V N -0.340 119.549 119.914 -0.041 0.000 2.581 243 V HA 0.621 4.726 4.120 -0.024 0.000 0.303 243 V C 0.343 176.409 176.094 -0.046 0.000 1.041 243 V CA -0.504 61.774 62.300 -0.038 0.000 0.907 243 V CB 1.773 33.573 31.823 -0.038 0.000 0.994 243 V HN 0.404 nan 8.190 nan 0.000 0.442 244 D N 6.048 126.436 120.400 -0.019 0.000 2.425 244 D HA 0.243 4.869 4.640 -0.024 0.000 0.247 244 D C -1.662 174.636 176.300 -0.002 0.000 1.147 244 D CA -0.860 53.135 54.000 -0.009 0.000 0.879 244 D CB 1.712 42.521 40.800 0.015 0.000 1.179 244 D HN 0.378 nan 8.370 nan 0.000 0.456 245 P HA 0.079 nan 4.420 nan 0.000 0.222 245 P C 0.362 177.807 177.300 0.242 0.000 1.147 245 P CA 0.899 64.026 63.100 0.044 0.000 0.790 245 P CB -0.052 31.681 31.700 0.054 0.000 0.780 246 G N -0.947 107.942 108.800 0.148 0.000 2.681 246 G HA2 0.066 4.011 3.960 -0.024 0.000 0.220 246 G HA3 0.066 4.011 3.960 -0.024 0.000 0.220 246 G C -0.197 174.785 174.900 0.136 0.000 1.353 246 G CA -0.558 44.626 45.100 0.140 0.000 0.872 246 G HN 0.402 nan 8.290 nan 0.000 0.557 247 A N -0.695 122.189 122.820 0.107 0.000 2.252 247 A HA 0.718 5.024 4.320 -0.024 0.000 0.305 247 A C 1.028 178.666 177.584 0.090 0.000 1.097 247 A CA 0.763 52.851 52.037 0.086 0.000 0.849 247 A CB 0.253 19.288 19.000 0.057 0.000 1.142 247 A HN 2.094 nan 8.150 nan 0.000 0.499 248 N N -0.733 118.009 118.700 0.070 0.000 2.738 248 N HA -0.146 4.580 4.740 -0.024 0.000 0.249 248 N C 0.710 176.267 175.510 0.078 0.000 1.047 248 N CA 0.920 54.002 53.050 0.054 0.000 0.707 248 N CB -1.518 36.985 38.487 0.027 0.000 0.937 248 N HN 0.431 nan 8.380 nan 0.000 0.545 249 V N -1.426 118.563 119.914 0.125 0.000 2.548 249 V HA -0.064 4.041 4.120 -0.024 0.000 0.249 249 V C 1.472 177.690 176.094 0.208 0.000 1.055 249 V CA 1.934 64.353 62.300 0.198 0.000 1.065 249 V CB 0.098 32.067 31.823 0.243 0.000 0.681 249 V HN 0.528 nan 8.190 nan 0.000 0.462 250 S N -2.005 113.768 115.700 0.122 0.000 2.786 250 S HA 0.638 5.093 4.470 -0.024 0.000 0.307 250 S C -0.417 174.197 174.600 0.023 0.000 1.121 250 S CA -0.065 58.190 58.200 0.091 0.000 0.975 250 S CB 1.643 64.894 63.200 0.085 0.000 1.220 250 S HN 0.651 nan 8.310 nan 0.000 0.550 251 c N 0.000 118.602 118.600 0.004 0.000 2.653 251 c HA 0.000 4.556 4.570 -0.024 0.000 0.325 251 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 251 c CB 0.000 42.478 42.510 -0.054 0.000 2.134 251 c HN 0.000 nan 8.230 nan 0.000 0.568