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 3c7k_1_A DATA FIRST_RESID 35 DATA SEQUENCE KLLLLGAGES GKSTIVKQMK IIXXXXFSGE DVKQYKPVVY SNTIQSLAAI DATA SEQUENCE VRAMDTLGVE YGDKERKTDS KMVCDVVSRM EDTEPFSAEL LSAMMRLWGD DATA SEQUENCE SGIQECFNRS REYQLNDSAK YYLDSLDRIG AGDYQPTEQD ILRTRVKTTG DATA SEQUENCE IVETHFTFKN XXXRLFDVGG QRSERKKWIH CFEDVTAIIF CVALSGYDQV DATA SEQUENCE LHEDETTNRM HESLMLFDSI CNNKFFIDTS IILFLNKKDL FGEKIKKSPL DATA SEQUENCE TICFPEYPGS NTYEDAAAYI QTQFESKNRS PNKEIYCHMT CATDTNNIQV DATA SEQUENCE VFDAVTDIII AN 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.701 176.600 0.169 0.000 0.988 35 K CA 0.000 56.425 56.287 0.231 0.000 0.838 35 K CB 0.000 32.616 32.500 0.194 0.000 1.064 36 L N 5.355 126.719 121.223 0.236 0.000 2.385 36 L HA 0.581 4.921 4.340 0.001 0.000 0.273 36 L C -1.705 175.248 176.870 0.139 0.000 0.990 36 L CA -0.528 54.397 54.840 0.142 0.000 0.821 36 L CB 1.647 43.804 42.059 0.164 0.000 1.279 36 L HN 0.607 nan 8.230 nan 0.000 0.412 37 L N 5.825 127.028 121.223 -0.032 0.000 2.296 37 L HA 0.386 4.726 4.340 0.001 0.000 0.286 37 L C -0.664 176.121 176.870 -0.140 0.000 1.023 37 L CA -0.771 54.003 54.840 -0.110 0.000 0.812 37 L CB 1.724 43.603 42.059 -0.300 0.000 1.223 37 L HN 0.498 nan 8.230 nan 0.000 0.421 38 L N 5.731 126.866 121.223 -0.146 0.000 2.657 38 L HA 0.388 4.729 4.340 0.001 0.000 0.239 38 L C -0.122 176.584 176.870 -0.273 0.000 1.215 38 L CA 0.161 54.879 54.840 -0.204 0.000 1.161 38 L CB -0.071 41.881 42.059 -0.180 0.000 1.436 38 L HN 0.416 nan 8.230 nan 0.000 0.414 39 L N 1.098 122.135 121.223 -0.309 0.000 2.379 39 L HA 0.894 5.234 4.340 0.001 0.000 0.269 39 L C 0.718 177.302 176.870 -0.476 0.000 1.084 39 L CA -0.418 54.171 54.840 -0.418 0.000 0.802 39 L CB 1.383 43.214 42.059 -0.380 0.000 1.175 39 L HN 0.521 nan 8.230 nan 0.000 0.448 40 G N 0.086 108.709 108.800 -0.295 0.000 2.328 40 G HA2 0.488 4.448 3.960 0.001 0.000 0.295 40 G HA3 0.488 4.448 3.960 0.001 0.000 0.295 40 G C -1.395 173.526 174.900 0.035 0.000 1.413 40 G CA -0.138 44.636 45.100 -0.543 0.000 0.817 40 G HN 0.793 nan 8.290 nan 0.000 0.546 41 A N -0.779 122.040 122.820 -0.001 0.000 2.262 41 A HA 0.764 5.084 4.320 0.001 0.000 0.273 41 A C 1.260 178.892 177.584 0.079 0.000 1.202 41 A CA 0.649 52.757 52.037 0.118 0.000 0.811 41 A CB -0.352 18.736 19.000 0.148 0.000 1.159 41 A HN 2.178 nan 8.150 nan 0.000 0.505 42 G N -1.857 106.989 108.800 0.077 0.000 2.483 42 G HA2 0.436 4.396 3.960 0.001 0.000 0.248 42 G HA3 0.436 4.396 3.960 0.001 0.000 0.248 42 G C 0.012 174.925 174.900 0.021 0.000 1.248 42 G CA 0.365 45.496 45.100 0.051 0.000 0.838 42 G HN 0.890 nan 8.290 nan 0.000 0.566 43 E N -0.333 119.864 120.200 -0.004 0.000 2.539 43 E HA -0.280 4.070 4.350 0.001 0.000 0.253 43 E C 1.583 178.176 176.600 -0.012 0.000 1.145 43 E CA 0.693 57.083 56.400 -0.018 0.000 0.738 43 E CB -1.212 28.471 29.700 -0.028 0.000 1.308 43 E HN 0.615 nan 8.360 nan 0.000 0.409 44 S N -1.731 113.956 115.700 -0.021 0.000 2.548 44 S HA 0.319 4.789 4.470 0.001 0.000 0.215 44 S C 1.540 176.112 174.600 -0.046 0.000 0.976 44 S CA 0.286 58.466 58.200 -0.034 0.000 0.908 44 S CB 1.070 64.227 63.200 -0.072 0.000 0.781 44 S HN 0.859 nan 8.310 nan 0.000 0.519 45 G N 1.785 110.557 108.800 -0.047 0.000 2.144 45 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 45 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 45 G C 0.665 175.518 174.900 -0.079 0.000 0.988 45 G CA 0.200 45.270 45.100 -0.050 0.000 0.659 45 G HN 0.491 nan 8.290 nan 0.000 0.522 46 K N 0.403 120.743 120.400 -0.100 0.000 2.228 46 K HA -0.077 4.243 4.320 0.001 0.000 0.205 46 K C 2.432 178.963 176.600 -0.115 0.000 1.045 46 K CA 1.713 57.918 56.287 -0.137 0.000 0.931 46 K CB -0.155 32.264 32.500 -0.134 0.000 0.727 46 K HN 0.366 nan 8.250 nan 0.000 0.458 47 S N -0.300 115.354 115.700 -0.077 0.000 2.456 47 S HA -0.020 4.450 4.470 0.001 0.000 0.224 47 S C 1.822 176.387 174.600 -0.057 0.000 1.035 47 S CA 0.728 58.891 58.200 -0.062 0.000 0.940 47 S CB 0.147 63.329 63.200 -0.030 0.000 0.799 47 S HN 0.276 nan 8.310 nan 0.000 0.508 48 T N 2.882 117.405 114.554 -0.053 0.000 2.833 48 T HA 0.032 4.383 4.350 0.001 0.000 0.269 48 T C 1.591 176.246 174.700 -0.074 0.000 1.054 48 T CA 0.741 62.811 62.100 -0.050 0.000 1.135 48 T CB -0.186 68.653 68.868 -0.049 0.000 0.869 48 T HN 0.212 nan 8.240 nan 0.000 0.466 49 I N 1.037 121.550 120.570 -0.095 0.000 2.394 49 I HA -0.070 4.100 4.170 0.001 0.000 0.251 49 I C 2.344 178.344 176.117 -0.196 0.000 1.136 49 I CA 0.937 62.159 61.300 -0.129 0.000 1.425 49 I CB -0.985 36.917 38.000 -0.163 0.000 1.079 49 I HN 0.139 nan 8.210 nan 0.000 0.425 50 V N 0.773 120.578 119.914 -0.182 0.000 2.667 50 V HA -0.178 3.942 4.120 0.001 0.000 0.252 50 V C 2.109 178.081 176.094 -0.205 0.000 1.065 50 V CA 1.235 63.399 62.300 -0.227 0.000 1.083 50 V CB -0.588 31.132 31.823 -0.173 0.000 0.692 50 V HN 0.385 nan 8.190 nan 0.000 0.468 51 K N -0.284 120.052 120.400 -0.106 0.000 2.525 51 K HA -0.020 4.300 4.320 0.001 0.000 0.192 51 K C 1.681 178.157 176.600 -0.207 0.000 1.029 51 K CA 0.427 56.694 56.287 -0.033 0.000 1.029 51 K CB 0.073 32.650 32.500 0.128 0.000 0.814 51 K HN 0.417 nan 8.250 nan 0.000 0.503 52 Q N -0.631 119.023 119.800 -0.243 0.000 2.317 52 Q HA 0.183 4.523 4.340 0.001 0.000 0.220 52 Q C 1.361 177.137 176.000 -0.375 0.000 0.873 52 Q CA 0.296 55.938 55.803 -0.269 0.000 0.936 52 Q CB 0.663 29.285 28.738 -0.195 0.000 1.105 52 Q HN 0.249 nan 8.270 nan 0.000 0.520 53 M N -0.241 119.075 119.600 -0.473 0.000 2.495 53 M HA 0.049 4.529 4.480 0.001 0.000 0.237 53 M C 1.501 177.434 176.300 -0.612 0.000 1.131 53 M CA 0.748 55.626 55.300 -0.704 0.000 1.032 53 M CB 0.125 32.161 32.600 -0.940 0.000 1.513 53 M HN -0.069 nan 8.290 nan 0.000 0.488 54 K N 1.163 121.280 120.400 -0.472 0.000 2.190 54 K HA 0.241 4.562 4.320 0.001 0.000 0.202 54 K C 0.967 177.296 176.600 -0.453 0.000 1.045 54 K CA 0.656 56.672 56.287 -0.452 0.000 0.976 54 K CB 0.174 32.350 32.500 -0.541 0.000 0.849 54 K HN 0.193 nan 8.250 nan 0.000 0.468 55 I N 1.943 122.223 120.570 -0.483 0.000 3.425 55 I HA 0.154 4.324 4.170 0.001 0.000 0.298 55 I C 0.087 176.062 176.117 -0.238 0.000 1.278 55 I CA 0.186 61.266 61.300 -0.367 0.000 1.475 55 I CB -0.451 37.347 38.000 -0.336 0.000 1.283 55 I HN 0.191 nan 8.210 nan 0.000 0.540 62 S N 0.352 116.171 115.700 0.198 0.000 2.560 62 S HA 0.128 4.598 4.470 0.001 0.000 0.276 62 S C 1.453 176.109 174.600 0.093 0.000 1.350 62 S CA 0.266 58.532 58.200 0.110 0.000 1.024 62 S CB 1.438 64.684 63.200 0.077 0.000 0.864 62 S HN 0.744 nan 8.310 nan 0.000 0.536 63 G N 0.974 109.809 108.800 0.058 0.000 2.469 63 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 63 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 63 G C 1.105 176.024 174.900 0.031 0.000 1.136 63 G CA 1.056 46.179 45.100 0.039 0.000 0.759 63 G HN 0.827 nan 8.290 nan 0.000 0.562 64 E N 0.862 121.078 120.200 0.028 0.000 2.130 64 E HA -0.109 4.241 4.350 0.001 0.000 0.196 64 E C 2.138 178.739 176.600 0.001 0.000 0.998 64 E CA 1.549 57.956 56.400 0.012 0.000 0.806 64 E CB -0.063 29.644 29.700 0.011 0.000 0.738 64 E HN 0.410 nan 8.360 nan 0.000 0.459 65 D N -0.371 120.044 120.400 0.024 0.000 2.110 65 D HA -0.086 4.554 4.640 0.001 0.000 0.202 65 D C 2.041 178.378 176.300 0.062 0.000 0.975 65 D CA 0.660 54.666 54.000 0.011 0.000 0.839 65 D CB -0.674 40.157 40.800 0.051 0.000 0.996 65 D HN 0.052 nan 8.370 nan 0.000 0.464 66 V N 1.293 121.252 119.914 0.076 0.000 2.546 66 V HA -0.259 3.861 4.120 0.001 0.000 0.254 66 V C 1.831 177.965 176.094 0.066 0.000 1.076 66 V CA 1.802 64.152 62.300 0.082 0.000 1.087 66 V CB -0.292 31.552 31.823 0.034 0.000 0.674 66 V HN 0.137 nan 8.190 nan 0.000 0.470 67 K N -1.005 119.413 120.400 0.029 0.000 2.288 67 K HA -0.084 4.236 4.320 0.001 0.000 0.201 67 K C 2.127 178.718 176.600 -0.015 0.000 1.048 67 K CA 0.942 57.237 56.287 0.013 0.000 0.956 67 K CB -0.090 32.413 32.500 0.004 0.000 0.746 67 K HN 0.459 nan 8.250 nan 0.000 0.461 68 Q N -0.406 119.356 119.800 -0.065 0.000 2.187 68 Q HA -0.058 4.282 4.340 0.001 0.000 0.199 68 Q C 1.513 177.359 176.000 -0.257 0.000 0.957 68 Q CA 1.306 56.997 55.803 -0.188 0.000 0.857 68 Q CB -0.053 28.500 28.738 -0.308 0.000 0.929 68 Q HN 0.467 nan 8.270 nan 0.000 0.453 69 Y N 0.983 121.203 120.300 -0.133 0.000 2.583 69 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 69 Y C 2.321 178.125 175.900 -0.160 0.000 1.157 69 Y CA 0.478 58.492 58.100 -0.143 0.000 1.315 69 Y CB 0.072 38.437 38.460 -0.158 0.000 1.021 69 Y HN 0.024 nan 8.280 nan 0.000 0.536 70 K N 0.641 121.028 120.400 -0.021 0.000 2.032 70 K HA -0.182 4.139 4.320 0.001 0.000 0.209 70 K C -0.946 175.328 176.600 -0.543 0.000 1.048 70 K CA 1.706 57.873 56.287 -0.200 0.000 0.927 70 K CB -0.934 31.563 32.500 -0.005 0.000 0.712 70 K HN 0.181 nan 8.250 nan 0.000 0.441 71 P HA -0.151 nan 4.420 nan 0.000 0.213 71 P C 1.501 178.757 177.300 -0.074 0.000 1.170 71 P CA 1.091 64.210 63.100 0.032 0.000 0.898 71 P CB 0.011 31.715 31.700 0.007 0.000 0.787 72 V N -0.107 119.741 119.914 -0.110 0.000 2.250 72 V HA -0.258 3.863 4.120 0.001 0.000 0.253 72 V C 2.440 178.448 176.094 -0.144 0.000 1.065 72 V CA 2.199 64.447 62.300 -0.087 0.000 1.039 72 V CB -1.490 30.308 31.823 -0.041 0.000 0.647 72 V HN -0.043 nan 8.190 nan 0.000 0.446 73 V N -1.423 118.345 119.914 -0.242 0.000 2.720 73 V HA -0.274 3.846 4.120 0.001 0.000 0.256 73 V C 1.971 177.823 176.094 -0.403 0.000 1.082 73 V CA 1.864 63.905 62.300 -0.431 0.000 1.101 73 V CB -0.943 30.672 31.823 -0.348 0.000 0.693 73 V HN 0.587 nan 8.190 nan 0.000 0.479 74 Y N -0.530 119.650 120.300 -0.200 0.000 2.153 74 Y HA -0.192 4.358 4.550 0.001 0.000 0.289 74 Y C 2.953 178.821 175.900 -0.052 0.000 1.127 74 Y CA 1.372 59.368 58.100 -0.173 0.000 1.131 74 Y CB -0.313 37.925 38.460 -0.371 0.000 0.995 74 Y HN 0.179 nan 8.280 nan 0.000 0.505 75 S N 0.405 116.149 115.700 0.074 0.000 2.363 75 S HA -0.258 4.213 4.470 0.001 0.000 0.218 75 S C 1.686 176.281 174.600 -0.007 0.000 1.035 75 S CA 1.902 60.122 58.200 0.034 0.000 1.043 75 S CB -0.751 62.453 63.200 0.006 0.000 0.986 75 S HN 0.498 nan 8.310 nan 0.000 0.423 76 N N -0.264 118.386 118.700 -0.082 0.000 2.187 76 N HA -0.155 4.585 4.740 0.001 0.000 0.194 76 N C 1.561 177.021 175.510 -0.083 0.000 1.002 76 N CA 1.820 54.815 53.050 -0.093 0.000 0.882 76 N CB -0.316 38.056 38.487 -0.192 0.000 1.003 76 N HN 0.486 nan 8.380 nan 0.000 0.443 77 T N 1.334 115.808 114.554 -0.134 0.000 2.706 77 T HA 0.028 4.378 4.350 0.001 0.000 0.255 77 T C 2.096 176.776 174.700 -0.034 0.000 1.048 77 T CA 0.660 62.715 62.100 -0.075 0.000 1.153 77 T CB -0.349 68.487 68.868 -0.054 0.000 0.865 77 T HN 0.135 nan 8.240 nan 0.000 0.414 78 I N 1.761 122.363 120.570 0.054 0.000 2.185 78 I HA -0.293 3.877 4.170 0.001 0.000 0.246 78 I C 2.919 179.047 176.117 0.018 0.000 1.088 78 I CA 1.395 62.721 61.300 0.044 0.000 1.347 78 I CB -0.703 37.370 38.000 0.121 0.000 1.041 78 I HN 0.232 nan 8.210 nan 0.000 0.415 79 Q N 0.684 120.501 119.800 0.028 0.000 2.002 79 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 79 Q C 2.528 178.550 176.000 0.037 0.000 0.988 79 Q CA 2.094 57.916 55.803 0.032 0.000 0.843 79 Q CB -0.570 28.190 28.738 0.036 0.000 0.908 79 Q HN 0.498 nan 8.270 nan 0.000 0.420 80 S N 1.358 117.078 115.700 0.034 0.000 2.374 80 S HA -0.130 4.340 4.470 0.001 0.000 0.227 80 S C 1.850 176.466 174.600 0.025 0.000 1.037 80 S CA 0.785 59.015 58.200 0.051 0.000 1.024 80 S CB -0.271 62.955 63.200 0.043 0.000 0.861 80 S HN 0.256 nan 8.310 nan 0.000 0.456 81 L N 1.493 122.691 121.223 -0.042 0.000 2.056 81 L HA -0.040 4.300 4.340 0.001 0.000 0.207 81 L C 2.554 179.438 176.870 0.023 0.000 1.078 81 L CA 1.926 56.736 54.840 -0.050 0.000 0.749 81 L CB -1.658 40.342 42.059 -0.098 0.000 0.901 81 L HN 0.323 nan 8.230 nan 0.000 0.433 82 A N -0.112 122.722 122.820 0.024 0.000 1.883 82 A HA -0.211 4.109 4.320 0.001 0.000 0.217 82 A C 2.517 180.124 177.584 0.037 0.000 1.186 82 A CA 2.092 54.150 52.037 0.034 0.000 0.624 82 A CB -0.864 18.155 19.000 0.032 0.000 0.822 82 A HN 0.513 nan 8.150 nan 0.000 0.444 83 A N 0.189 123.044 122.820 0.059 0.000 1.873 83 A HA -0.187 4.134 4.320 0.001 0.000 0.218 83 A C 2.091 179.678 177.584 0.005 0.000 1.193 83 A CA 1.823 53.904 52.037 0.073 0.000 0.629 83 A CB -0.793 18.310 19.000 0.171 0.000 0.826 83 A HN 0.564 nan 8.150 nan 0.000 0.447 84 I N -0.183 120.440 120.570 0.088 0.000 2.493 84 I HA -0.176 3.994 4.170 0.001 0.000 0.254 84 I C 2.143 178.250 176.117 -0.017 0.000 1.160 84 I CA 0.775 62.114 61.300 0.065 0.000 1.445 84 I CB -0.401 37.750 38.000 0.251 0.000 1.086 84 I HN 0.156 nan 8.210 nan 0.000 0.433 85 V N 0.726 120.654 119.914 0.023 0.000 2.270 85 V HA -0.209 3.912 4.120 0.001 0.000 0.245 85 V C 2.685 178.763 176.094 -0.027 0.000 1.043 85 V CA 1.604 63.932 62.300 0.046 0.000 1.014 85 V CB -0.788 31.086 31.823 0.085 0.000 0.645 85 V HN 0.400 nan 8.190 nan 0.000 0.447 86 R N 0.886 121.354 120.500 -0.053 0.000 2.070 86 R HA -0.118 4.222 4.340 0.001 0.000 0.233 86 R C 2.273 178.474 176.300 -0.166 0.000 1.137 86 R CA 2.031 58.083 56.100 -0.080 0.000 0.945 86 R CB -0.947 29.317 30.300 -0.061 0.000 0.845 86 R HN 0.475 nan 8.270 nan 0.000 0.430 87 A N 0.523 123.154 122.820 -0.316 0.000 2.131 87 A HA -0.186 4.134 4.320 0.001 0.000 0.220 87 A C 2.125 179.512 177.584 -0.328 0.000 1.158 87 A CA 1.517 53.255 52.037 -0.498 0.000 0.665 87 A CB -0.465 17.725 19.000 -1.349 0.000 0.795 87 A HN 0.411 nan 8.150 nan 0.000 0.460 88 M N -0.033 119.421 119.600 -0.244 0.000 2.159 88 M HA -0.141 4.340 4.480 0.001 0.000 0.263 88 M C 1.142 177.335 176.300 -0.179 0.000 1.063 88 M CA 2.198 57.364 55.300 -0.224 0.000 1.110 88 M CB -0.287 32.132 32.600 -0.302 0.000 1.374 88 M HN 0.394 nan 8.290 nan 0.000 0.411 89 D N -1.064 119.255 120.400 -0.136 0.000 2.110 89 D HA -0.102 4.538 4.640 0.001 0.000 0.202 89 D C 1.998 178.252 176.300 -0.077 0.000 0.975 89 D CA 2.099 56.047 54.000 -0.086 0.000 0.839 89 D CB -0.641 40.128 40.800 -0.052 0.000 0.996 89 D HN 0.517 nan 8.370 nan 0.000 0.464 90 T N -1.122 113.378 114.554 -0.090 0.000 2.897 90 T HA -0.095 4.255 4.350 0.001 0.000 0.271 90 T C 1.753 176.419 174.700 -0.056 0.000 1.084 90 T CA 0.832 62.890 62.100 -0.069 0.000 1.123 90 T CB -0.273 68.548 68.868 -0.078 0.000 0.865 90 T HN 0.126 nan 8.240 nan 0.000 0.496 91 L N -0.099 121.081 121.223 -0.073 0.000 2.556 91 L HA 0.403 4.744 4.340 0.001 0.000 0.226 91 L C 1.677 178.524 176.870 -0.038 0.000 1.089 91 L CA 0.274 55.090 54.840 -0.041 0.000 0.864 91 L CB -0.162 41.880 42.059 -0.029 0.000 1.067 91 L HN 0.554 nan 8.230 nan 0.000 0.477 92 G N 1.543 110.309 108.800 -0.057 0.000 2.291 92 G HA2 -0.204 3.756 3.960 0.001 0.000 0.271 92 G HA3 -0.204 3.756 3.960 0.001 0.000 0.271 92 G C -0.225 174.640 174.900 -0.059 0.000 1.099 92 G CA -0.059 45.011 45.100 -0.050 0.000 0.919 92 G HN 0.073 nan 8.290 nan 0.000 0.496 93 V N 0.455 120.311 119.914 -0.097 0.000 2.318 93 V HA 0.382 4.502 4.120 0.001 0.000 0.271 93 V C 0.812 176.804 176.094 -0.171 0.000 1.030 93 V CA -0.750 61.486 62.300 -0.107 0.000 0.844 93 V CB 1.450 33.209 31.823 -0.106 0.000 1.015 93 V HN 0.553 nan 8.190 nan 0.000 0.460 94 E N 3.525 123.670 120.200 -0.092 0.000 2.414 94 E HA 0.087 4.438 4.350 0.001 0.000 0.263 94 E C -0.818 175.746 176.600 -0.061 0.000 1.000 94 E CA -0.270 56.093 56.400 -0.061 0.000 0.914 94 E CB 0.436 30.137 29.700 0.001 0.000 0.948 94 E HN 0.626 nan 8.360 nan 0.000 0.444 95 Y N 1.697 122.007 120.300 0.017 0.000 2.497 95 Y HA 0.060 4.611 4.550 0.001 0.000 0.334 95 Y C 1.631 177.540 175.900 0.015 0.000 1.199 95 Y CA 0.425 58.537 58.100 0.019 0.000 1.425 95 Y CB 1.034 39.503 38.460 0.016 0.000 1.291 95 Y HN 0.803 nan 8.280 nan 0.000 0.562 96 G N 1.109 110.034 108.800 0.208 0.000 2.534 96 G HA2 -0.131 3.829 3.960 0.001 0.000 0.217 96 G HA3 -0.131 3.829 3.960 0.001 0.000 0.217 96 G C -0.110 174.844 174.900 0.091 0.000 1.128 96 G CA 0.685 45.851 45.100 0.111 0.000 0.784 96 G HN 0.662 nan 8.290 nan 0.000 0.542 97 D N -0.949 119.516 120.400 0.109 0.000 2.452 97 D HA 0.186 4.826 4.640 0.001 0.000 0.226 97 D C 0.644 176.940 176.300 -0.006 0.000 1.366 97 D CA -0.520 53.505 54.000 0.040 0.000 0.986 97 D CB 1.158 41.965 40.800 0.011 0.000 1.420 97 D HN -0.204 nan 8.370 nan 0.000 0.583 98 K N 1.482 121.885 120.400 0.005 0.000 2.127 98 K HA -0.208 4.113 4.320 0.001 0.000 0.212 98 K C 1.246 177.777 176.600 -0.116 0.000 1.050 98 K CA 1.599 57.865 56.287 -0.035 0.000 0.929 98 K CB -0.044 32.452 32.500 -0.007 0.000 0.715 98 K HN 0.520 nan 8.250 nan 0.000 0.457 99 E N 0.048 120.198 120.200 -0.084 0.000 2.526 99 E HA -0.157 4.193 4.350 0.001 0.000 0.205 99 E C 1.270 177.786 176.600 -0.140 0.000 1.104 99 E CA 0.191 56.537 56.400 -0.091 0.000 0.899 99 E CB 0.084 29.751 29.700 -0.056 0.000 0.838 99 E HN 0.150 nan 8.360 nan 0.000 0.564 100 R N 0.048 120.401 120.500 -0.244 0.000 2.237 100 R HA 0.089 4.429 4.340 0.001 0.000 0.195 100 R C 1.603 177.617 176.300 -0.476 0.000 0.956 100 R CA 0.242 56.139 56.100 -0.338 0.000 1.029 100 R CB 0.128 30.195 30.300 -0.388 0.000 0.972 100 R HN 0.107 nan 8.270 nan 0.000 0.493 101 K N 0.078 120.161 120.400 -0.528 0.000 2.211 101 K HA -0.098 4.222 4.320 0.001 0.000 0.204 101 K C 1.600 178.091 176.600 -0.182 0.000 1.047 101 K CA 1.663 57.724 56.287 -0.377 0.000 0.935 101 K CB -0.028 32.353 32.500 -0.200 0.000 0.728 101 K HN 0.103 nan 8.250 nan 0.000 0.452 102 T N 1.967 116.430 114.554 -0.152 0.000 2.559 102 T HA -0.154 4.197 4.350 0.001 0.000 0.251 102 T C 1.500 176.155 174.700 -0.075 0.000 1.122 102 T CA 1.666 63.713 62.100 -0.088 0.000 1.231 102 T CB -0.600 68.225 68.868 -0.072 0.000 0.881 102 T HN 0.434 nan 8.240 nan 0.000 0.397 103 D N 1.324 121.679 120.400 -0.074 0.000 2.239 103 D HA -0.140 4.500 4.640 0.001 0.000 0.202 103 D C 2.162 178.437 176.300 -0.042 0.000 0.993 103 D CA 1.329 55.299 54.000 -0.050 0.000 0.874 103 D CB -0.633 40.140 40.800 -0.044 0.000 0.922 103 D HN 0.348 nan 8.370 nan 0.000 0.464 104 S N 1.141 116.800 115.700 -0.070 0.000 2.380 104 S HA -0.198 4.273 4.470 0.001 0.000 0.217 104 S C 1.827 176.427 174.600 0.000 0.000 1.036 104 S CA 1.550 59.734 58.200 -0.027 0.000 1.050 104 S CB -0.152 63.009 63.200 -0.065 0.000 1.016 104 S HN 0.234 nan 8.310 nan 0.000 0.419 105 K N 0.680 121.074 120.400 -0.009 0.000 2.218 105 K HA -0.133 4.188 4.320 0.001 0.000 0.205 105 K C 2.207 178.807 176.600 -0.001 0.000 1.046 105 K CA 1.425 57.714 56.287 0.003 0.000 0.933 105 K CB -0.332 32.166 32.500 -0.003 0.000 0.728 105 K HN 0.495 nan 8.250 nan 0.000 0.454 106 M N 1.010 120.604 119.600 -0.009 0.000 2.346 106 M HA -0.150 4.331 4.480 0.001 0.000 0.263 106 M C 1.562 177.862 176.300 -0.000 0.000 1.064 106 M CA 1.316 56.612 55.300 -0.007 0.000 1.083 106 M CB 0.105 32.697 32.600 -0.013 0.000 1.399 106 M HN -0.036 nan 8.290 nan 0.000 0.435 107 V N -0.754 119.163 119.914 0.004 0.000 2.379 107 V HA -0.227 3.894 4.120 0.001 0.000 0.243 107 V C 2.309 178.412 176.094 0.015 0.000 1.035 107 V CA 1.328 63.634 62.300 0.011 0.000 1.035 107 V CB -0.618 31.212 31.823 0.012 0.000 0.673 107 V HN 0.589 nan 8.190 nan 0.000 0.457 108 C N 0.495 119.805 119.300 0.017 0.000 2.411 108 C HA -0.169 4.291 4.460 0.001 0.000 0.279 108 C C 2.485 177.482 174.990 0.012 0.000 1.288 108 C CA 0.984 60.012 59.018 0.017 0.000 1.764 108 C CB -1.042 26.710 27.740 0.020 0.000 1.974 108 C HN 0.594 nan 8.230 nan 0.000 0.498 109 D N 0.452 120.857 120.400 0.008 0.000 2.144 109 D HA -0.089 4.552 4.640 0.001 0.000 0.200 109 D C 2.176 178.478 176.300 0.003 0.000 0.978 109 D CA 0.953 54.955 54.000 0.004 0.000 0.833 109 D CB -0.408 40.393 40.800 0.001 0.000 0.961 109 D HN 0.278 nan 8.370 nan 0.000 0.470 110 V N 0.619 120.537 119.914 0.006 0.000 2.261 110 V HA -0.226 3.895 4.120 0.001 0.000 0.246 110 V C 2.670 178.769 176.094 0.007 0.000 1.047 110 V CA 1.139 63.442 62.300 0.006 0.000 1.015 110 V CB -0.564 31.268 31.823 0.015 0.000 0.642 110 V HN 0.059 nan 8.190 nan 0.000 0.446 111 V N -0.366 119.557 119.914 0.014 0.000 2.282 111 V HA -0.303 3.817 4.120 0.001 0.000 0.249 111 V C 2.646 178.746 176.094 0.010 0.000 1.057 111 V CA 2.473 64.783 62.300 0.015 0.000 1.032 111 V CB -0.863 30.972 31.823 0.020 0.000 0.645 111 V HN 0.601 nan 8.190 nan 0.000 0.447 112 S N -0.142 115.563 115.700 0.008 0.000 2.354 112 S HA -0.211 4.260 4.470 0.001 0.000 0.219 112 S C 2.083 176.683 174.600 0.001 0.000 1.035 112 S CA 1.272 59.475 58.200 0.005 0.000 1.037 112 S CB -0.313 62.890 63.200 0.005 0.000 0.956 112 S HN 0.452 nan 8.310 nan 0.000 0.428 113 R N 0.442 120.941 120.500 -0.002 0.000 2.371 113 R HA 0.005 4.345 4.340 0.001 0.000 0.226 113 R C 1.164 177.459 176.300 -0.009 0.000 1.132 113 R CA 0.829 56.925 56.100 -0.007 0.000 1.027 113 R CB -0.948 29.347 30.300 -0.009 0.000 0.848 113 R HN 0.662 nan 8.270 nan 0.000 0.479 114 M N -0.770 118.826 119.600 -0.006 0.000 2.891 114 M HA -0.281 4.200 4.480 0.001 0.000 0.178 114 M C 0.560 176.850 176.300 -0.017 0.000 0.649 114 M CA 1.868 57.163 55.300 -0.008 0.000 0.675 114 M CB -1.177 31.418 32.600 -0.009 0.000 2.440 114 M HN 0.296 nan 8.290 nan 0.000 0.288 115 E N 1.011 121.198 120.200 -0.022 0.000 2.381 115 E HA -0.067 4.283 4.350 0.001 0.000 0.198 115 E C 0.368 176.939 176.600 -0.048 0.000 1.204 115 E CA 0.887 57.263 56.400 -0.039 0.000 0.998 115 E CB -0.359 29.318 29.700 -0.039 0.000 1.080 115 E HN 0.641 nan 8.360 nan 0.000 0.481 116 D N -0.003 120.380 120.400 -0.028 0.000 2.342 116 D HA -0.018 4.623 4.640 0.001 0.000 0.221 116 D C 0.717 177.004 176.300 -0.022 0.000 1.101 116 D CA -0.125 53.867 54.000 -0.013 0.000 0.837 116 D CB 0.329 41.141 40.800 0.021 0.000 0.938 116 D HN -0.049 nan 8.370 nan 0.000 0.508 117 T N 0.220 114.747 114.554 -0.046 0.000 3.054 117 T HA 0.048 4.399 4.350 0.001 0.000 0.255 117 T C 0.375 175.034 174.700 -0.069 0.000 1.035 117 T CA -0.265 61.826 62.100 -0.014 0.000 0.941 117 T CB 0.403 69.264 68.868 -0.011 0.000 1.026 117 T HN 0.381 nan 8.240 nan 0.000 0.533 118 E N 1.869 121.939 120.200 -0.216 0.000 2.191 118 E HA 0.449 4.799 4.350 0.001 0.000 0.274 118 E C -3.054 173.078 176.600 -0.779 0.000 0.948 118 E CA -2.856 53.323 56.400 -0.368 0.000 0.802 118 E CB 0.745 30.314 29.700 -0.219 0.000 1.137 118 E HN -0.100 nan 8.360 nan 0.000 0.397 119 P HA -0.162 nan 4.420 nan 0.000 0.261 119 P C -0.925 175.908 177.300 -0.778 0.000 1.158 119 P CA 0.494 62.794 63.100 -1.335 0.000 0.758 119 P CB -0.009 31.283 31.700 -0.679 0.000 0.763 120 F N 1.367 121.063 119.950 -0.422 0.000 2.569 120 F HA -0.011 4.517 4.527 0.001 0.000 0.395 120 F C 1.583 177.297 175.800 -0.143 0.000 1.028 120 F CA -0.066 57.805 58.000 -0.215 0.000 1.158 120 F CB -1.092 37.825 39.000 -0.140 0.000 1.023 120 F HN 0.197 nan 8.300 nan 0.000 0.547 121 S N 2.363 118.085 115.700 0.037 0.000 2.568 121 S HA 0.388 4.859 4.470 0.001 0.000 0.282 121 S C 1.311 175.935 174.600 0.040 0.000 1.338 121 S CA -0.572 57.633 58.200 0.009 0.000 1.045 121 S CB 1.256 64.453 63.200 -0.006 0.000 0.873 121 S HN 0.851 nan 8.310 nan 0.000 0.516 122 A N 2.359 125.193 122.820 0.024 0.000 1.896 122 A HA -0.214 4.106 4.320 0.001 0.000 0.220 122 A C 1.978 179.571 177.584 0.017 0.000 1.206 122 A CA 2.275 54.327 52.037 0.024 0.000 0.647 122 A CB -1.455 17.553 19.000 0.014 0.000 0.828 122 A HN 0.949 nan 8.150 nan 0.000 0.455 123 E N -0.996 119.209 120.200 0.009 0.000 2.333 123 E HA -0.100 4.251 4.350 0.001 0.000 0.198 123 E C 1.712 178.312 176.600 -0.000 0.000 1.007 123 E CA 0.916 57.316 56.400 0.001 0.000 0.845 123 E CB -0.184 29.515 29.700 -0.003 0.000 0.766 123 E HN 0.569 nan 8.360 nan 0.000 0.507 124 L N -0.173 121.057 121.223 0.012 0.000 2.121 124 L HA 0.085 4.425 4.340 0.001 0.000 0.200 124 L C 1.890 178.738 176.870 -0.037 0.000 1.077 124 L CA 1.169 56.014 54.840 0.007 0.000 0.766 124 L CB -0.545 41.547 42.059 0.056 0.000 0.931 124 L HN 0.168 nan 8.230 nan 0.000 0.452 125 L N -0.530 120.677 121.223 -0.026 0.000 2.270 125 L HA -0.271 4.070 4.340 0.001 0.000 0.217 125 L C 2.354 179.174 176.870 -0.084 0.000 1.107 125 L CA 1.649 56.418 54.840 -0.118 0.000 0.772 125 L CB -0.216 41.834 42.059 -0.014 0.000 0.902 125 L HN 0.661 nan 8.230 nan 0.000 0.439 126 S N -1.584 114.093 115.700 -0.038 0.000 2.412 126 S HA 0.053 4.523 4.470 0.001 0.000 0.223 126 S C 2.129 176.716 174.600 -0.022 0.000 1.048 126 S CA 0.329 58.515 58.200 -0.023 0.000 0.954 126 S CB -0.251 62.942 63.200 -0.011 0.000 0.840 126 S HN 0.354 nan 8.310 nan 0.000 0.503 127 A N 2.101 124.906 122.820 -0.025 0.000 1.948 127 A HA -0.028 4.292 4.320 0.001 0.000 0.220 127 A C 2.330 179.905 177.584 -0.015 0.000 1.177 127 A CA 1.937 53.961 52.037 -0.021 0.000 0.636 127 A CB -0.849 18.138 19.000 -0.021 0.000 0.815 127 A HN 0.618 nan 8.150 nan 0.000 0.449 128 M N -1.688 117.888 119.600 -0.040 0.000 2.160 128 M HA -0.006 4.474 4.480 0.001 0.000 0.264 128 M C 2.439 178.756 176.300 0.027 0.000 1.073 128 M CA 1.381 56.655 55.300 -0.043 0.000 1.142 128 M CB -0.343 32.162 32.600 -0.158 0.000 1.358 128 M HN 0.374 nan 8.290 nan 0.000 0.422 129 M N -0.355 119.250 119.600 0.007 0.000 2.080 129 M HA -0.211 4.269 4.480 0.001 0.000 0.260 129 M C 2.218 178.568 176.300 0.082 0.000 1.068 129 M CA 1.774 57.118 55.300 0.073 0.000 1.109 129 M CB -0.519 32.095 32.600 0.023 0.000 1.342 129 M HN 0.202 nan 8.290 nan 0.000 0.405 130 R N -0.150 120.373 120.500 0.039 0.000 2.096 130 R HA -0.127 4.214 4.340 0.001 0.000 0.235 130 R C 2.114 178.443 176.300 0.049 0.000 1.127 130 R CA 1.036 57.151 56.100 0.025 0.000 0.968 130 R CB -0.484 29.818 30.300 0.003 0.000 0.861 130 R HN 0.254 nan 8.270 nan 0.000 0.440 131 L N 0.150 121.420 121.223 0.078 0.000 2.023 131 L HA -0.099 4.242 4.340 0.001 0.000 0.205 131 L C 1.913 178.913 176.870 0.217 0.000 1.073 131 L CA 1.509 56.421 54.840 0.120 0.000 0.745 131 L CB -0.675 41.447 42.059 0.105 0.000 0.900 131 L HN 0.304 nan 8.230 nan 0.000 0.435 132 W N -0.064 121.220 121.300 -0.028 0.000 2.504 132 W HA -0.131 4.529 4.660 0.000 0.000 0.257 132 W C 1.019 177.507 176.519 -0.052 0.000 1.225 132 W CA 0.521 57.834 57.345 -0.053 0.000 1.205 132 W CB 0.106 29.515 29.460 -0.085 0.000 1.137 132 W HN 0.364 nan 8.180 nan 0.000 0.612 133 G N -0.012 108.805 108.800 0.028 0.000 3.575 133 G HA2 -0.033 3.928 3.960 0.001 0.000 0.273 133 G HA3 -0.033 3.928 3.960 0.001 0.000 0.273 133 G C -0.468 174.398 174.900 -0.056 0.000 1.053 133 G CA -0.313 44.716 45.100 -0.119 0.000 0.803 133 G HN 0.102 nan 8.290 nan 0.000 0.528 134 D N 0.501 120.911 120.400 0.016 0.000 2.193 134 D HA 0.175 4.816 4.640 0.001 0.000 0.249 134 D C 1.760 178.080 176.300 0.035 0.000 1.034 134 D CA 0.091 54.123 54.000 0.052 0.000 0.902 134 D CB 2.017 42.901 40.800 0.140 0.000 1.182 134 D HN 0.068 nan 8.370 nan 0.000 0.436 135 S N 1.964 117.684 115.700 0.033 0.000 2.383 135 S HA -0.071 4.400 4.470 0.001 0.000 0.227 135 S C 1.988 176.619 174.600 0.051 0.000 1.026 135 S CA 1.083 59.296 58.200 0.022 0.000 0.981 135 S CB -0.560 62.650 63.200 0.017 0.000 0.818 135 S HN 0.609 nan 8.310 nan 0.000 0.472 136 G N 2.993 111.838 108.800 0.076 0.000 2.480 136 G HA2 -0.124 3.836 3.960 0.001 0.000 0.216 136 G HA3 -0.124 3.836 3.960 0.001 0.000 0.216 136 G C 1.397 176.337 174.900 0.066 0.000 1.200 136 G CA 1.129 46.257 45.100 0.046 0.000 0.782 136 G HN 0.459 nan 8.290 nan 0.000 0.554 137 I N 1.061 121.708 120.570 0.128 0.000 2.145 137 I HA -0.222 3.949 4.170 0.001 0.000 0.244 137 I C 2.864 179.134 176.117 0.255 0.000 1.075 137 I CA 1.246 62.666 61.300 0.200 0.000 1.332 137 I CB -1.226 36.936 38.000 0.271 0.000 1.033 137 I HN 0.243 nan 8.210 nan 0.000 0.410 138 Q N 0.245 120.144 119.800 0.166 0.000 2.079 138 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 138 Q C 2.169 178.303 176.000 0.224 0.000 0.974 138 Q CA 1.483 57.388 55.803 0.171 0.000 0.840 138 Q CB -0.341 28.400 28.738 0.006 0.000 0.898 138 Q HN 0.634 nan 8.270 nan 0.000 0.430 139 E N -0.066 120.215 120.200 0.136 0.000 2.051 139 E HA -0.187 4.163 4.350 0.001 0.000 0.192 139 E C 2.101 178.781 176.600 0.132 0.000 0.991 139 E CA 1.438 57.902 56.400 0.106 0.000 0.799 139 E CB -0.158 29.576 29.700 0.056 0.000 0.748 139 E HN 0.356 nan 8.360 nan 0.000 0.449 140 C N 0.051 119.438 119.300 0.144 0.000 2.446 140 C HA -0.036 4.424 4.460 0.001 0.000 0.279 140 C C 2.392 177.568 174.990 0.311 0.000 1.366 140 C CA 0.459 59.578 59.018 0.168 0.000 1.763 140 C CB -1.514 26.272 27.740 0.076 0.000 1.929 140 C HN 0.651 nan 8.230 nan 0.000 0.509 141 F N 2.381 122.459 119.950 0.214 0.000 2.206 141 F HA 0.033 4.561 4.527 0.001 0.000 0.298 141 F C 2.068 177.963 175.800 0.160 0.000 1.090 141 F CA 1.792 59.946 58.000 0.258 0.000 1.323 141 F CB -0.633 38.556 39.000 0.314 0.000 1.028 141 F HN 0.192 nan 8.300 nan 0.000 0.492 142 N N 0.762 119.514 118.700 0.087 0.000 2.453 142 N HA -0.091 4.649 4.740 0.001 0.000 0.183 142 N C 1.067 176.509 175.510 -0.112 0.000 1.041 142 N CA 0.761 53.782 53.050 -0.048 0.000 0.900 142 N CB -0.304 38.230 38.487 0.078 0.000 0.961 142 N HN 0.431 nan 8.380 nan 0.000 0.443 143 R N 0.492 120.965 120.500 -0.045 0.000 2.426 143 R HA 0.121 4.461 4.340 0.001 0.000 0.263 143 R C 1.356 177.560 176.300 -0.160 0.000 0.961 143 R CA -0.054 56.026 56.100 -0.033 0.000 1.086 143 R CB 0.120 30.468 30.300 0.080 0.000 1.186 143 R HN 0.153 nan 8.270 nan 0.000 0.537 144 S N 1.058 116.510 115.700 -0.413 0.000 2.571 144 S HA -0.191 4.280 4.470 0.001 0.000 0.245 144 S C 1.743 175.884 174.600 -0.765 0.000 0.976 144 S CA 0.751 58.404 58.200 -0.912 0.000 0.954 144 S CB -0.243 62.471 63.200 -0.810 0.000 0.756 144 S HN 0.476 nan 8.310 nan 0.000 0.535 145 R N 0.845 121.082 120.500 -0.438 0.000 2.276 145 R HA 0.239 4.580 4.340 0.001 0.000 0.196 145 R C 1.328 177.490 176.300 -0.231 0.000 0.961 145 R CA 0.606 56.518 56.100 -0.313 0.000 1.024 145 R CB -0.329 29.829 30.300 -0.237 0.000 0.940 145 R HN 0.446 nan 8.270 nan 0.000 0.480 146 E N 0.443 120.533 120.200 -0.184 0.000 2.489 146 E HA 0.023 4.373 4.350 0.001 0.000 0.193 146 E C -0.556 176.113 176.600 0.114 0.000 1.057 146 E CA 0.328 56.725 56.400 -0.004 0.000 0.866 146 E CB 0.190 29.941 29.700 0.085 0.000 0.916 146 E HN 0.458 nan 8.360 nan 0.000 0.500 147 Y N -2.293 117.984 120.300 -0.039 0.000 2.829 147 Y HA 0.410 4.961 4.550 0.001 0.000 0.322 147 Y C -0.940 174.954 175.900 -0.011 0.000 1.357 147 Y CA -1.547 56.541 58.100 -0.019 0.000 1.081 147 Y CB 0.546 39.001 38.460 -0.009 0.000 1.339 147 Y HN -0.367 nan 8.280 nan 0.000 0.469 148 Q N 2.108 122.042 119.800 0.224 0.000 2.360 148 Q HA 0.469 4.810 4.340 0.001 0.000 0.254 148 Q C -1.633 174.477 176.000 0.184 0.000 0.975 148 Q CA -0.418 55.459 55.803 0.124 0.000 0.912 148 Q CB 1.906 30.741 28.738 0.161 0.000 1.212 148 Q HN 0.696 nan 8.270 nan 0.000 0.452 149 L N 2.835 124.078 121.223 0.034 0.000 2.410 149 L HA 0.413 4.753 4.340 0.001 0.000 0.270 149 L C -0.377 176.521 176.870 0.048 0.000 0.983 149 L CA -0.425 54.468 54.840 0.089 0.000 0.822 149 L CB 1.642 43.718 42.059 0.028 0.000 1.285 149 L HN 0.434 nan 8.230 nan 0.000 0.409 150 N N 3.117 121.869 118.700 0.087 0.000 2.167 150 N HA -0.128 4.612 4.740 0.001 0.000 0.258 150 N C 0.221 175.772 175.510 0.068 0.000 1.241 150 N CA 0.484 53.581 53.050 0.078 0.000 0.829 150 N CB 0.676 39.231 38.487 0.114 0.000 1.072 150 N HN 0.710 nan 8.380 nan 0.000 0.466 151 D N 1.052 121.477 120.400 0.043 0.000 2.097 151 D HA -0.085 4.555 4.640 0.001 0.000 0.195 151 D C 0.791 177.117 176.300 0.044 0.000 0.989 151 D CA 1.425 55.442 54.000 0.028 0.000 0.827 151 D CB 0.081 40.883 40.800 0.003 0.000 0.966 151 D HN 0.408 nan 8.370 nan 0.000 0.456 152 S N 0.599 116.320 115.700 0.035 0.000 2.754 152 S HA 0.177 4.648 4.470 0.001 0.000 0.223 152 S C 1.700 176.373 174.600 0.122 0.000 0.951 152 S CA 0.203 58.388 58.200 -0.026 0.000 0.954 152 S CB 0.363 63.437 63.200 -0.211 0.000 0.780 152 S HN 0.277 nan 8.310 nan 0.000 0.509 153 A N 2.712 125.633 122.820 0.168 0.000 1.873 153 A HA -0.242 4.078 4.320 0.001 0.000 0.218 153 A C 2.090 179.727 177.584 0.087 0.000 1.193 153 A CA 2.123 54.259 52.037 0.165 0.000 0.629 153 A CB -0.617 18.515 19.000 0.220 0.000 0.826 153 A HN 0.417 nan 8.150 nan 0.000 0.447 154 K N -1.019 119.503 120.400 0.204 0.000 1.969 154 K HA -0.229 4.091 4.320 0.001 0.000 0.216 154 K C 1.882 178.574 176.600 0.153 0.000 1.048 154 K CA 2.219 58.621 56.287 0.191 0.000 0.948 154 K CB -1.001 31.712 32.500 0.355 0.000 0.726 154 K HN 0.466 nan 8.250 nan 0.000 0.442 155 Y N -0.044 120.255 120.300 -0.003 0.000 2.096 155 Y HA -0.358 4.192 4.550 0.001 0.000 0.278 155 Y C 1.837 177.679 175.900 -0.095 0.000 1.192 155 Y CA 2.368 60.414 58.100 -0.090 0.000 1.143 155 Y CB -0.653 37.667 38.460 -0.232 0.000 0.963 155 Y HN 0.252 nan 8.280 nan 0.000 0.505 156 Y N -0.336 120.121 120.300 0.260 0.000 2.153 156 Y HA -0.160 4.391 4.550 0.001 0.000 0.289 156 Y C 2.500 178.323 175.900 -0.128 0.000 1.127 156 Y CA 1.489 59.638 58.100 0.081 0.000 1.131 156 Y CB -0.916 37.605 38.460 0.103 0.000 0.995 156 Y HN 0.105 nan 8.280 nan 0.000 0.505 157 L N -0.228 120.918 121.223 -0.130 0.000 2.265 157 L HA -0.206 4.134 4.340 0.001 0.000 0.215 157 L C 0.781 177.628 176.870 -0.039 0.000 1.117 157 L CA 1.144 55.660 54.840 -0.539 0.000 0.782 157 L CB -0.357 40.706 42.059 -1.661 0.000 0.914 157 L HN 0.129 nan 8.230 nan 0.000 0.441 158 D N -0.876 119.616 120.400 0.152 0.000 2.325 158 D HA 0.043 4.683 4.640 0.001 0.000 0.234 158 D C 0.550 176.875 176.300 0.042 0.000 1.122 158 D CA 0.365 54.504 54.000 0.232 0.000 0.850 158 D CB 0.417 41.307 40.800 0.149 0.000 0.921 158 D HN 0.035 nan 8.370 nan 0.000 0.513 159 S N -0.631 115.075 115.700 0.010 0.000 3.022 159 S HA 0.172 4.642 4.470 0.001 0.000 0.247 159 S C 1.565 176.171 174.600 0.009 0.000 0.845 159 S CA -0.327 57.867 58.200 -0.010 0.000 1.104 159 S CB 0.263 63.418 63.200 -0.076 0.000 1.228 159 S HN 0.126 nan 8.310 nan 0.000 0.532 160 L N 0.869 122.082 121.223 -0.018 0.000 2.046 160 L HA -0.148 4.192 4.340 0.001 0.000 0.208 160 L C 2.323 179.154 176.870 -0.065 0.000 1.077 160 L CA 1.753 56.522 54.840 -0.118 0.000 0.747 160 L CB -0.270 41.715 42.059 -0.124 0.000 0.896 160 L HN 0.335 nan 8.230 nan 0.000 0.432 161 D N -0.258 120.144 120.400 0.003 0.000 2.091 161 D HA -0.181 4.459 4.640 0.001 0.000 0.199 161 D C 2.321 178.669 176.300 0.080 0.000 0.980 161 D CA 0.856 54.878 54.000 0.037 0.000 0.831 161 D CB 0.064 40.886 40.800 0.037 0.000 0.987 161 D HN -0.031 nan 8.370 nan 0.000 0.460 162 R N 0.176 120.726 120.500 0.083 0.000 2.119 162 R HA -0.168 4.173 4.340 0.001 0.000 0.246 162 R C 2.311 178.756 176.300 0.241 0.000 1.146 162 R CA 1.963 58.144 56.100 0.136 0.000 0.962 162 R CB -0.457 29.905 30.300 0.103 0.000 0.863 162 R HN 0.488 nan 8.270 nan 0.000 0.442 163 I N -4.079 116.581 120.570 0.151 0.000 3.603 163 I HA 0.254 4.425 4.170 0.001 0.000 0.297 163 I C 1.358 177.482 176.117 0.012 0.000 1.269 163 I CA 0.660 61.891 61.300 -0.115 0.000 1.361 163 I CB 0.185 37.985 38.000 -0.335 0.000 1.063 163 I HN 0.020 nan 8.210 nan 0.000 0.448 164 G N 1.935 110.861 108.800 0.211 0.000 3.474 164 G HA2 0.557 4.517 3.960 0.001 0.000 0.269 164 G HA3 0.557 4.517 3.960 0.001 0.000 0.269 164 G C 0.328 175.356 174.900 0.213 0.000 1.339 164 G CA 0.145 45.440 45.100 0.325 0.000 1.258 164 G HN 0.495 nan 8.290 nan 0.000 0.560 165 A N -0.469 122.486 122.820 0.225 0.000 2.305 165 A HA 0.660 4.981 4.320 0.001 0.000 0.322 165 A C 1.572 179.272 177.584 0.194 0.000 1.187 165 A CA 0.134 52.290 52.037 0.198 0.000 0.825 165 A CB 1.219 20.349 19.000 0.215 0.000 1.164 165 A HN 0.382 nan 8.150 nan 0.000 0.498 166 G N 1.021 109.898 108.800 0.128 0.000 2.462 166 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 166 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 166 G C 0.751 175.721 174.900 0.116 0.000 1.121 166 G CA 1.339 46.499 45.100 0.101 0.000 0.758 166 G HN 0.861 nan 8.290 nan 0.000 0.559 167 D N -1.121 119.353 120.400 0.124 0.000 2.350 167 D HA -0.018 4.622 4.640 0.001 0.000 0.213 167 D C 0.753 177.125 176.300 0.120 0.000 1.031 167 D CA -0.821 53.239 54.000 0.099 0.000 0.861 167 D CB -0.605 40.234 40.800 0.065 0.000 0.926 167 D HN 0.305 nan 8.370 nan 0.000 0.520 168 Y N 2.010 122.351 120.300 0.069 0.000 3.059 168 Y HA -0.034 4.516 4.550 0.001 0.000 0.343 168 Y C 0.052 175.982 175.900 0.050 0.000 1.273 168 Y CA 0.714 58.857 58.100 0.072 0.000 1.572 168 Y CB 0.335 38.860 38.460 0.110 0.000 1.228 168 Y HN -0.074 nan 8.280 nan 0.000 0.610 169 Q N 7.829 127.106 119.800 -0.873 0.000 2.305 169 Q HA 0.486 4.826 4.340 0.001 0.000 0.271 169 Q C -2.891 172.510 176.000 -0.998 0.000 1.046 169 Q CA -2.413 53.004 55.803 -0.642 0.000 0.798 169 Q CB 2.105 30.678 28.738 -0.275 0.000 1.286 169 Q HN 0.396 nan 8.270 nan 0.000 0.435 170 P HA 0.042 nan 4.420 nan 0.000 0.263 170 P C -0.795 176.442 177.300 -0.105 0.000 1.195 170 P CA 0.183 63.170 63.100 -0.188 0.000 0.762 170 P CB 0.655 32.369 31.700 0.023 0.000 0.799 171 T N 2.180 116.734 114.554 0.000 0.000 2.860 171 T HA -0.018 4.333 4.350 0.001 0.000 0.299 171 T C 1.496 176.224 174.700 0.047 0.000 1.045 171 T CA -0.042 62.079 62.100 0.035 0.000 1.071 171 T CB 0.529 69.465 68.868 0.112 0.000 0.985 171 T HN 0.431 nan 8.240 nan 0.000 0.537 172 E N 0.918 121.143 120.200 0.042 0.000 2.171 172 E HA -0.202 4.148 4.350 0.001 0.000 0.197 172 E C 2.067 178.690 176.600 0.038 0.000 0.997 172 E CA 1.526 57.953 56.400 0.045 0.000 0.810 172 E CB -0.013 29.696 29.700 0.015 0.000 0.738 172 E HN 0.591 nan 8.360 nan 0.000 0.467 173 Q N 0.182 120.013 119.800 0.051 0.000 2.089 173 Q HA -0.074 4.267 4.340 0.001 0.000 0.195 173 Q C 1.428 177.435 176.000 0.011 0.000 0.963 173 Q CA 1.781 57.600 55.803 0.028 0.000 0.834 173 Q CB -0.243 28.558 28.738 0.106 0.000 0.906 173 Q HN 0.236 nan 8.270 nan 0.000 0.452 174 D N 0.193 120.690 120.400 0.160 0.000 2.191 174 D HA -0.197 4.443 4.640 0.001 0.000 0.195 174 D C 1.585 177.947 176.300 0.105 0.000 1.003 174 D CA 1.244 55.403 54.000 0.264 0.000 0.867 174 D CB -0.139 40.882 40.800 0.367 0.000 0.926 174 D HN 0.328 nan 8.370 nan 0.000 0.450 175 I N 0.149 120.667 120.570 -0.087 0.000 2.315 175 I HA -0.155 4.016 4.170 0.001 0.000 0.248 175 I C 2.461 178.413 176.117 -0.276 0.000 1.117 175 I CA 0.663 61.702 61.300 -0.435 0.000 1.404 175 I CB -0.947 36.632 38.000 -0.702 0.000 1.071 175 I HN 0.092 nan 8.210 nan 0.000 0.419 176 L N 0.297 121.444 121.223 -0.127 0.000 2.023 176 L HA -0.079 4.261 4.340 0.001 0.000 0.205 176 L C 2.475 179.271 176.870 -0.124 0.000 1.073 176 L CA 0.886 55.666 54.840 -0.100 0.000 0.745 176 L CB -0.554 41.448 42.059 -0.094 0.000 0.900 176 L HN 0.111 nan 8.230 nan 0.000 0.435 177 R N 0.595 120.956 120.500 -0.232 0.000 2.397 177 R HA -0.052 4.288 4.340 0.001 0.000 0.213 177 R C 0.740 177.021 176.300 -0.033 0.000 1.102 177 R CA 0.586 56.480 56.100 -0.343 0.000 1.040 177 R CB -1.359 28.343 30.300 -0.998 0.000 0.844 177 R HN 0.498 nan 8.270 nan 0.000 0.478 178 T N -0.833 113.779 114.554 0.097 0.000 2.868 178 T HA 0.353 4.703 4.350 0.001 0.000 0.292 178 T C 0.135 174.897 174.700 0.102 0.000 1.028 178 T CA -0.811 61.400 62.100 0.184 0.000 1.059 178 T CB 1.590 70.564 68.868 0.176 0.000 0.991 178 T HN 0.046 nan 8.240 nan 0.000 0.531 179 R N 0.581 121.138 120.500 0.096 0.000 2.502 179 R HA 0.613 4.954 4.340 0.001 0.000 0.300 179 R C -2.105 174.211 176.300 0.027 0.000 0.984 179 R CA -0.744 55.385 56.100 0.048 0.000 0.882 179 R CB 1.306 31.632 30.300 0.043 0.000 1.180 179 R HN 0.589 nan 8.270 nan 0.000 0.444 180 V N 5.363 125.286 119.914 0.014 0.000 2.555 180 V HA 0.259 4.380 4.120 0.001 0.000 0.283 180 V C -0.558 175.532 176.094 -0.007 0.000 1.020 180 V CA -0.960 61.340 62.300 0.000 0.000 0.883 180 V CB 1.484 33.307 31.823 -0.000 0.000 1.030 180 V HN 0.797 nan 8.190 nan 0.000 0.448 181 K N 2.885 123.274 120.400 -0.018 0.000 2.440 181 K HA 0.036 4.356 4.320 0.001 0.000 0.275 181 K C 0.244 176.847 176.600 0.005 0.000 1.082 181 K CA 0.549 56.826 56.287 -0.016 0.000 1.135 181 K CB 0.212 32.695 32.500 -0.029 0.000 0.864 181 K HN 0.696 nan 8.250 nan 0.000 0.479 182 T N 3.609 118.172 114.554 0.015 0.000 2.832 182 T HA 0.070 4.420 4.350 0.001 0.000 0.296 182 T C -0.072 174.657 174.700 0.050 0.000 0.968 182 T CA -0.279 61.836 62.100 0.026 0.000 1.107 182 T CB 1.258 70.140 68.868 0.024 0.000 0.916 182 T HN 0.588 nan 8.240 nan 0.000 0.517 183 T N 2.348 116.931 114.554 0.048 0.000 2.807 183 T HA 0.635 4.985 4.350 0.001 0.000 0.279 183 T C 0.466 175.211 174.700 0.075 0.000 0.993 183 T CA 0.761 62.899 62.100 0.064 0.000 0.970 183 T CB 0.304 69.201 68.868 0.048 0.000 0.950 183 T HN 1.098 nan 8.240 nan 0.000 0.441 184 G N 3.755 112.619 108.800 0.106 0.000 2.632 184 G HA2 -0.083 3.877 3.960 0.001 0.000 0.224 184 G HA3 -0.083 3.877 3.960 0.001 0.000 0.224 184 G C -1.118 173.860 174.900 0.130 0.000 1.341 184 G CA -0.205 44.966 45.100 0.118 0.000 0.880 184 G HN 0.921 nan 8.290 nan 0.000 0.566 185 I N 0.085 120.733 120.570 0.129 0.000 2.362 185 I HA 0.530 4.701 4.170 0.001 0.000 0.289 185 I C 0.358 176.537 176.117 0.103 0.000 0.994 185 I CA -0.693 60.685 61.300 0.130 0.000 1.158 185 I CB 1.774 39.887 38.000 0.189 0.000 1.315 185 I HN 0.447 nan 8.210 nan 0.000 0.451 186 V N 6.030 125.975 119.914 0.053 0.000 2.347 186 V HA 0.343 4.463 4.120 0.001 0.000 0.280 186 V C 0.108 176.146 176.094 -0.094 0.000 1.021 186 V CA -0.679 61.615 62.300 -0.010 0.000 0.847 186 V CB 1.324 33.131 31.823 -0.027 0.000 0.990 186 V HN 0.715 nan 8.190 nan 0.000 0.444 187 E N 3.321 123.415 120.200 -0.176 0.000 2.197 187 E HA 0.559 4.909 4.350 0.001 0.000 0.281 187 E C -0.862 175.463 176.600 -0.459 0.000 0.995 187 E CA -0.276 55.841 56.400 -0.471 0.000 0.808 187 E CB 1.371 30.698 29.700 -0.622 0.000 1.093 187 E HN 0.673 nan 8.360 nan 0.000 0.394 188 T N 3.203 117.429 114.554 -0.547 0.000 2.900 188 T HA 0.385 4.735 4.350 0.001 0.000 0.295 188 T C -1.260 173.146 174.700 -0.489 0.000 1.044 188 T CA -0.668 61.185 62.100 -0.412 0.000 0.995 188 T CB 1.026 69.737 68.868 -0.262 0.000 1.072 188 T HN 0.464 nan 8.240 nan 0.000 0.473 189 H N 0.961 120.009 119.070 -0.036 0.000 2.710 189 H HA 0.819 5.375 4.556 0.001 0.000 0.361 189 H C -0.762 174.721 175.328 0.258 0.000 1.175 189 H CA -0.631 55.465 56.048 0.079 0.000 1.206 189 H CB 1.641 31.424 29.762 0.035 0.000 1.750 189 H HN 0.650 nan 8.280 nan 0.000 0.553 190 F N -1.850 118.174 119.950 0.123 0.000 2.791 190 F HA 0.342 4.869 4.527 0.001 0.000 0.322 190 F C -2.174 173.688 175.800 0.103 0.000 1.117 190 F CA -0.868 57.177 58.000 0.075 0.000 0.953 190 F CB 0.299 39.311 39.000 0.020 0.000 1.254 190 F HN 0.456 nan 8.300 nan 0.000 0.461 191 T N 4.706 119.122 114.554 -0.229 0.000 2.824 191 T HA 0.528 4.879 4.350 0.001 0.000 0.282 191 T C -0.350 174.220 174.700 -0.216 0.000 0.993 191 T CA -0.175 61.746 62.100 -0.299 0.000 0.967 191 T CB 1.842 70.644 68.868 -0.111 0.000 0.960 191 T HN 0.688 nan 8.240 nan 0.000 0.441 192 F N 2.701 122.414 119.950 -0.396 0.000 2.446 192 F HA 0.485 5.012 4.527 0.000 0.000 0.234 192 F C 1.110 176.854 175.800 -0.095 0.000 1.067 192 F CA 0.040 57.932 58.000 -0.180 0.000 0.986 192 F CB 0.048 39.003 39.000 -0.075 0.000 1.145 192 F HN 0.316 nan 8.300 nan 0.000 0.661 193 K N 2.235 122.259 120.400 -0.626 0.000 2.758 193 K HA 0.160 4.480 4.320 0.001 0.000 0.250 193 K C -0.832 175.598 176.600 -0.284 0.000 1.268 193 K CA -0.003 55.888 56.287 -0.660 0.000 1.228 193 K CB -0.979 31.108 32.500 -0.688 0.000 1.715 193 K HN 0.488 nan 8.250 nan 0.000 0.334 199 L N 3.407 124.463 121.223 -0.277 0.000 2.334 199 L HA 0.647 4.987 4.340 0.001 0.000 0.276 199 L C -1.218 175.336 176.870 -0.526 0.000 1.014 199 L CA -0.745 53.959 54.840 -0.228 0.000 0.815 199 L CB 1.459 43.405 42.059 -0.188 0.000 1.268 199 L HN 0.543 nan 8.230 nan 0.000 0.428 200 F N 1.653 121.541 119.950 -0.102 0.000 2.553 200 F HA 0.288 4.815 4.527 0.000 0.000 0.335 200 F C -0.093 175.618 175.800 -0.148 0.000 1.148 200 F CA -0.803 57.129 58.000 -0.112 0.000 0.963 200 F CB 1.635 40.583 39.000 -0.087 0.000 1.217 200 F HN 0.339 nan 8.300 nan 0.000 0.441 201 D N 2.574 122.978 120.400 0.007 0.000 2.193 201 D HA 0.698 5.338 4.640 0.001 0.000 0.249 201 D C -0.706 175.579 176.300 -0.026 0.000 1.034 201 D CA -0.093 53.877 54.000 -0.048 0.000 0.902 201 D CB 1.954 42.716 40.800 -0.063 0.000 1.182 201 D HN 0.299 nan 8.370 nan 0.000 0.436 202 V N -0.774 119.107 119.914 -0.055 0.000 3.103 202 V HA 0.928 5.048 4.120 0.001 0.000 0.311 202 V C 0.210 176.385 176.094 0.136 0.000 1.322 202 V CA -1.034 61.273 62.300 0.010 0.000 1.063 202 V CB 1.126 32.812 31.823 -0.228 0.000 1.090 202 V HN 0.538 nan 8.190 nan 0.000 0.462 203 G N -0.681 108.306 108.800 0.312 0.000 2.343 203 G HA2 0.534 4.494 3.960 0.001 0.000 0.319 203 G HA3 0.534 4.494 3.960 0.001 0.000 0.319 203 G C 0.649 175.783 174.900 0.389 0.000 1.126 203 G CA 0.031 45.291 45.100 0.267 0.000 0.889 203 G HN 1.391 nan 8.290 nan 0.000 0.457 204 G N 0.995 109.941 108.800 0.243 0.000 2.494 204 G HA2 0.042 4.002 3.960 0.001 0.000 0.216 204 G HA3 0.042 4.002 3.960 0.001 0.000 0.216 204 G C 0.822 175.781 174.900 0.098 0.000 1.140 204 G CA 0.161 45.401 45.100 0.233 0.000 0.801 204 G HN 0.562 nan 8.290 nan 0.000 0.536 205 Q N -0.102 119.739 119.800 0.069 0.000 2.432 205 Q HA 0.324 4.664 4.340 0.001 0.000 0.264 205 Q C 1.511 177.481 176.000 -0.050 0.000 1.035 205 Q CA 0.044 55.867 55.803 0.033 0.000 0.908 205 Q CB 0.602 29.381 28.738 0.068 0.000 1.280 205 Q HN 0.244 nan 8.270 nan 0.000 0.455 206 R N 0.387 120.850 120.500 -0.060 0.000 2.154 206 R HA -0.183 4.157 4.340 0.001 0.000 0.248 206 R C 1.619 177.837 176.300 -0.137 0.000 1.155 206 R CA 1.670 57.700 56.100 -0.117 0.000 0.979 206 R CB -0.342 29.915 30.300 -0.071 0.000 0.869 206 R HN 0.751 nan 8.270 nan 0.000 0.452 207 S N 0.120 115.772 115.700 -0.081 0.000 2.607 207 S HA 0.045 4.515 4.470 0.001 0.000 0.224 207 S C 1.229 175.783 174.600 -0.077 0.000 0.969 207 S CA 0.336 58.493 58.200 -0.071 0.000 0.927 207 S CB 0.239 63.420 63.200 -0.031 0.000 0.772 207 S HN 0.207 nan 8.310 nan 0.000 0.533 208 E N 1.904 122.044 120.200 -0.101 0.000 2.290 208 E HA 0.154 4.504 4.350 0.001 0.000 0.197 208 E C 1.911 178.367 176.600 -0.240 0.000 0.948 208 E CA 0.169 56.537 56.400 -0.053 0.000 0.895 208 E CB -0.217 29.531 29.700 0.080 0.000 0.865 208 E HN 0.555 nan 8.360 nan 0.000 0.486 209 R N 1.674 121.829 120.500 -0.574 0.000 2.261 209 R HA -0.133 4.207 4.340 0.001 0.000 0.236 209 R C 2.260 178.231 176.300 -0.548 0.000 1.141 209 R CA 1.365 56.830 56.100 -1.059 0.000 1.001 209 R CB -0.362 29.367 30.300 -0.951 0.000 0.866 209 R HN 0.179 nan 8.270 nan 0.000 0.468 210 K N 1.102 121.314 120.400 -0.313 0.000 2.288 210 K HA -0.086 4.234 4.320 0.001 0.000 0.201 210 K C 1.232 177.689 176.600 -0.238 0.000 1.048 210 K CA 1.119 57.262 56.287 -0.240 0.000 0.956 210 K CB 0.077 32.474 32.500 -0.172 0.000 0.746 210 K HN 0.097 nan 8.250 nan 0.000 0.461 211 K N -0.291 120.018 120.400 -0.151 0.000 2.365 211 K HA -0.023 4.297 4.320 0.001 0.000 0.197 211 K C 1.456 178.045 176.600 -0.018 0.000 1.042 211 K CA 0.528 56.737 56.287 -0.130 0.000 0.987 211 K CB -0.030 32.493 32.500 0.039 0.000 0.779 211 K HN 0.138 nan 8.250 nan 0.000 0.484 212 W N 1.516 122.666 121.300 -0.249 0.000 2.335 212 W HA -0.158 4.503 4.660 0.000 0.000 0.311 212 W C 1.918 178.073 176.519 -0.607 0.000 1.213 212 W CA 0.049 57.259 57.345 -0.225 0.000 1.274 212 W CB -1.089 28.289 29.460 -0.136 0.000 1.148 212 W HN 0.031 nan 8.180 nan 0.000 0.498 213 I N 0.202 120.348 120.570 -0.706 0.000 2.450 213 I HA -0.361 3.810 4.170 0.001 0.000 0.260 213 I C 2.167 178.118 176.117 -0.277 0.000 1.145 213 I CA 1.778 62.548 61.300 -0.883 0.000 1.413 213 I CB -0.781 36.897 38.000 -0.537 0.000 1.090 213 I HN 0.147 nan 8.210 nan 0.000 0.445 214 H N -0.522 118.484 119.070 -0.107 0.000 2.265 214 H HA -0.113 4.443 4.556 0.001 0.000 0.305 214 H C 2.140 177.523 175.328 0.092 0.000 1.054 214 H CA 1.489 57.550 56.048 0.022 0.000 1.296 214 H CB -0.432 29.354 29.762 0.039 0.000 1.395 214 H HN 0.550 nan 8.280 nan 0.000 0.502 215 C N 1.393 120.819 119.300 0.209 0.000 2.493 215 C HA 0.034 4.495 4.460 0.001 0.000 0.318 215 C C 1.422 176.495 174.990 0.138 0.000 1.411 215 C CA -0.377 58.624 59.018 -0.028 0.000 1.589 215 C CB -2.521 24.972 27.740 -0.412 0.000 1.595 215 C HN 0.321 nan 8.230 nan 0.000 0.600 216 F N 1.438 121.415 119.950 0.045 0.000 2.797 216 F HA 0.239 4.766 4.527 0.001 0.000 0.302 216 F C 1.349 177.386 175.800 0.394 0.000 1.130 216 F CA -0.279 57.837 58.000 0.193 0.000 1.387 216 F CB -0.280 38.697 39.000 -0.038 0.000 1.107 216 F HN 0.452 nan 8.300 nan 0.000 0.577 217 E N 0.604 121.048 120.200 0.407 0.000 2.289 217 E HA 0.046 4.397 4.350 0.001 0.000 0.278 217 E C -0.423 176.298 176.600 0.201 0.000 1.032 217 E CA -0.433 56.161 56.400 0.324 0.000 0.854 217 E CB 0.300 30.132 29.700 0.221 0.000 1.046 217 E HN 0.047 nan 8.360 nan 0.000 0.409 218 D N 1.565 122.079 120.400 0.189 0.000 3.218 218 D HA -0.156 4.484 4.640 0.001 0.000 0.213 218 D C -1.085 175.274 176.300 0.099 0.000 1.192 218 D CA 0.603 54.681 54.000 0.131 0.000 0.940 218 D CB -0.563 40.295 40.800 0.096 0.000 0.841 218 D HN 0.065 nan 8.370 nan 0.000 0.391 219 V N 2.544 122.514 119.914 0.093 0.000 2.328 219 V HA 0.084 4.204 4.120 0.001 0.000 0.278 219 V C 1.701 177.777 176.094 -0.030 0.000 1.021 219 V CA -0.475 61.804 62.300 -0.036 0.000 0.838 219 V CB 1.707 33.376 31.823 -0.255 0.000 0.999 219 V HN 0.409 nan 8.190 nan 0.000 0.447 220 T N 3.426 117.985 114.554 0.007 0.000 2.529 220 T HA -0.058 4.293 4.350 0.001 0.000 0.261 220 T C 0.761 175.453 174.700 -0.013 0.000 1.110 220 T CA 1.955 64.066 62.100 0.019 0.000 1.192 220 T CB 0.064 68.956 68.868 0.040 0.000 0.864 220 T HN 0.859 nan 8.240 nan 0.000 0.407 221 A N -0.269 122.535 122.820 -0.027 0.000 2.485 221 A HA 0.783 5.103 4.320 0.001 0.000 0.292 221 A C -1.386 176.141 177.584 -0.096 0.000 1.147 221 A CA -0.802 51.213 52.037 -0.036 0.000 0.750 221 A CB 1.308 20.317 19.000 0.015 0.000 1.331 221 A HN 0.413 nan 8.150 nan 0.000 0.419 222 I N 0.870 121.391 120.570 -0.082 0.000 2.534 222 I HA 0.344 4.515 4.170 0.001 0.000 0.288 222 I C -1.075 175.051 176.117 0.015 0.000 1.077 222 I CA -0.157 61.078 61.300 -0.107 0.000 1.051 222 I CB 1.877 39.744 38.000 -0.222 0.000 1.234 222 I HN 0.472 nan 8.210 nan 0.000 0.425 223 I N 5.777 126.318 120.570 -0.049 0.000 2.315 223 I HA 0.264 4.434 4.170 0.001 0.000 0.291 223 I C -0.903 175.170 176.117 -0.073 0.000 1.006 223 I CA -0.390 60.835 61.300 -0.125 0.000 1.265 223 I CB 1.190 38.910 38.000 -0.467 0.000 1.387 223 I HN 0.414 nan 8.210 nan 0.000 0.475 224 F N 6.907 126.804 119.950 -0.088 0.000 2.375 224 F HA 0.402 4.930 4.527 0.001 0.000 0.361 224 F C 0.138 175.894 175.800 -0.073 0.000 1.117 224 F CA -0.538 57.434 58.000 -0.047 0.000 1.037 224 F CB 0.585 39.604 39.000 0.032 0.000 1.192 224 F HN 0.395 nan 8.300 nan 0.000 0.452 225 C N 4.767 123.831 119.300 -0.394 0.000 2.539 225 C HA 0.709 5.169 4.460 0.001 0.000 0.392 225 C C -0.141 174.727 174.990 -0.203 0.000 1.269 225 C CA -0.803 58.086 59.018 -0.215 0.000 2.250 225 C CB 0.478 28.090 27.740 -0.214 0.000 2.584 225 C HN 0.576 nan 8.230 nan 0.000 0.589 226 V N 2.422 122.284 119.914 -0.085 0.000 2.610 226 V HA 0.461 4.581 4.120 0.001 0.000 0.298 226 V C 0.150 176.218 176.094 -0.043 0.000 1.067 226 V CA -0.425 61.840 62.300 -0.060 0.000 0.894 226 V CB 1.427 33.112 31.823 -0.229 0.000 1.015 226 V HN 1.072 nan 8.190 nan 0.000 0.432 227 A N 5.038 127.866 122.820 0.014 0.000 2.475 227 A HA 0.436 4.757 4.320 0.001 0.000 0.293 227 A C 1.220 178.831 177.584 0.046 0.000 1.252 227 A CA -0.061 51.991 52.037 0.026 0.000 0.920 227 A CB -0.114 18.910 19.000 0.040 0.000 1.125 227 A HN 0.948 nan 8.150 nan 0.000 0.528 228 L N 2.232 123.441 121.223 -0.024 0.000 2.129 228 L HA -0.276 4.065 4.340 0.001 0.000 0.212 228 L C 2.622 179.636 176.870 0.241 0.000 1.087 228 L CA 1.930 56.705 54.840 -0.108 0.000 0.757 228 L CB -0.313 41.465 42.059 -0.468 0.000 0.896 228 L HN 0.833 nan 8.230 nan 0.000 0.434 229 S N -0.445 115.408 115.700 0.254 0.000 2.442 229 S HA -0.103 4.368 4.470 0.001 0.000 0.236 229 S C 2.002 176.659 174.600 0.096 0.000 1.007 229 S CA 0.846 59.200 58.200 0.257 0.000 0.965 229 S CB -0.781 62.498 63.200 0.132 0.000 0.773 229 S HN 0.545 nan 8.310 nan 0.000 0.504 230 G N 1.590 110.454 108.800 0.106 0.000 2.498 230 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 230 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 230 G C 1.162 176.077 174.900 0.025 0.000 1.119 230 G CA 0.669 45.792 45.100 0.039 0.000 0.766 230 G HN 0.790 nan 8.290 nan 0.000 0.552 231 Y N 1.944 122.293 120.300 0.082 0.000 2.271 231 Y HA -0.233 4.318 4.550 0.001 0.000 0.284 231 Y C 1.390 177.263 175.900 -0.045 0.000 1.189 231 Y CA 1.389 59.521 58.100 0.053 0.000 1.229 231 Y CB -0.225 38.346 38.460 0.185 0.000 0.973 231 Y HN 0.345 nan 8.280 nan 0.000 0.537 232 D N -0.676 119.414 120.400 -0.517 0.000 2.623 232 D HA 0.146 4.787 4.640 0.001 0.000 0.252 232 D C -0.310 175.827 176.300 -0.271 0.000 1.294 232 D CA -0.360 53.403 54.000 -0.394 0.000 0.824 232 D CB -0.346 40.113 40.800 -0.569 0.000 1.070 232 D HN 0.610 nan 8.370 nan 0.000 0.487 233 Q N -0.305 119.371 119.800 -0.207 0.000 2.495 233 Q HA 0.671 5.011 4.340 0.001 0.000 0.283 233 Q C -0.310 175.635 176.000 -0.092 0.000 1.097 233 Q CA -1.416 54.303 55.803 -0.140 0.000 0.836 233 Q CB 2.943 31.609 28.738 -0.120 0.000 1.426 233 Q HN 0.106 nan 8.270 nan 0.000 0.459 234 V N -2.035 117.847 119.914 -0.054 0.000 2.960 234 V HA 0.564 4.684 4.120 0.001 0.000 0.315 234 V C -0.284 175.817 176.094 0.011 0.000 1.087 234 V CA -1.157 61.128 62.300 -0.025 0.000 0.982 234 V CB 1.071 32.881 31.823 -0.021 0.000 1.039 234 V HN 0.674 nan 8.190 nan 0.000 0.437 235 L N 2.282 123.521 121.223 0.026 0.000 2.483 235 L HA 0.165 4.505 4.340 0.001 0.000 0.277 235 L C 1.903 178.824 176.870 0.085 0.000 1.248 235 L CA 0.060 54.936 54.840 0.060 0.000 0.825 235 L CB -0.137 41.953 42.059 0.052 0.000 1.096 235 L HN 0.936 nan 8.230 nan 0.000 0.512 236 H N 1.459 120.534 119.070 0.009 0.000 2.333 236 H HA -0.111 4.446 4.556 0.001 0.000 0.302 236 H C 1.752 177.086 175.328 0.009 0.000 1.075 236 H CA 1.671 57.726 56.048 0.012 0.000 1.348 236 H CB 0.478 30.250 29.762 0.016 0.000 1.393 236 H HN 0.776 nan 8.280 nan 0.000 0.509 237 E N 1.345 121.543 120.200 -0.002 0.000 2.118 237 E HA -0.152 4.199 4.350 0.001 0.000 0.195 237 E C 0.037 176.599 176.600 -0.064 0.000 0.992 237 E CA 1.226 57.592 56.400 -0.057 0.000 0.804 237 E CB -0.387 29.311 29.700 -0.002 0.000 0.741 237 E HN 0.685 nan 8.360 nan 0.000 0.458 238 D N -0.310 120.069 120.400 -0.035 0.000 2.855 238 D HA 0.117 4.757 4.640 0.001 0.000 0.241 238 D C -0.253 176.035 176.300 -0.020 0.000 1.277 238 D CA -0.656 53.325 54.000 -0.031 0.000 0.918 238 D CB 1.281 42.070 40.800 -0.018 0.000 1.462 238 D HN -0.302 nan 8.370 nan 0.000 0.559 239 E N 1.857 122.042 120.200 -0.024 0.000 2.385 239 E HA 0.010 4.361 4.350 0.001 0.000 0.201 239 E C 0.208 176.803 176.600 -0.008 0.000 1.250 239 E CA 0.342 56.734 56.400 -0.012 0.000 1.104 239 E CB 0.049 29.743 29.700 -0.010 0.000 1.174 239 E HN 0.582 nan 8.360 nan 0.000 0.461 240 T N -0.867 113.683 114.554 -0.006 0.000 3.238 240 T HA 0.020 4.370 4.350 0.001 0.000 0.242 240 T C 0.642 175.343 174.700 0.003 0.000 0.980 240 T CA 0.173 62.272 62.100 -0.002 0.000 1.235 240 T CB 0.248 69.117 68.868 0.001 0.000 1.069 240 T HN 0.078 nan 8.240 nan 0.000 0.407 241 T N 4.124 118.685 114.554 0.012 0.000 2.908 241 T HA 0.054 4.404 4.350 0.001 0.000 0.301 241 T C 0.171 174.873 174.700 0.004 0.000 1.019 241 T CA -0.136 61.980 62.100 0.027 0.000 1.152 241 T CB 0.083 68.974 68.868 0.038 0.000 0.966 241 T HN 0.214 nan 8.240 nan 0.000 0.540 242 N N 2.827 121.515 118.700 -0.019 0.000 2.431 242 N HA 0.027 4.767 4.740 0.001 0.000 0.265 242 N C 1.377 176.842 175.510 -0.075 0.000 1.184 242 N CA -0.097 52.861 53.050 -0.153 0.000 0.943 242 N CB 0.454 38.623 38.487 -0.531 0.000 1.080 242 N HN 0.505 nan 8.380 nan 0.000 0.477 243 R N 2.503 122.980 120.500 -0.039 0.000 2.113 243 R HA -0.257 4.084 4.340 0.001 0.000 0.244 243 R C 1.886 178.240 176.300 0.090 0.000 1.142 243 R CA 2.252 58.372 56.100 0.034 0.000 0.953 243 R CB -0.248 30.069 30.300 0.028 0.000 0.860 243 R HN 0.620 nan 8.270 nan 0.000 0.438 244 M N 0.048 119.683 119.600 0.059 0.000 2.065 244 M HA -0.203 4.277 4.480 0.001 0.000 0.259 244 M C 1.680 178.118 176.300 0.230 0.000 1.069 244 M CA 1.923 57.333 55.300 0.182 0.000 1.110 244 M CB -0.451 32.248 32.600 0.164 0.000 1.328 244 M HN 0.234 nan 8.290 nan 0.000 0.405 245 H N -1.291 117.804 119.070 0.042 0.000 2.319 245 H HA -0.196 4.360 4.556 0.001 0.000 0.299 245 H C 2.044 177.404 175.328 0.053 0.000 1.092 245 H CA 1.422 57.470 56.048 0.000 0.000 1.302 245 H CB -0.147 29.585 29.762 -0.050 0.000 1.373 245 H HN 0.534 nan 8.280 nan 0.000 0.497 246 E N 0.632 120.956 120.200 0.207 0.000 2.085 246 E HA -0.173 4.178 4.350 0.001 0.000 0.194 246 E C 2.488 179.227 176.600 0.232 0.000 0.994 246 E CA 1.240 57.743 56.400 0.171 0.000 0.801 246 E CB -0.144 29.636 29.700 0.134 0.000 0.743 246 E HN 0.160 nan 8.360 nan 0.000 0.453 247 S N -0.709 115.174 115.700 0.305 0.000 2.353 247 S HA -0.150 4.320 4.470 0.001 0.000 0.222 247 S C 1.858 176.741 174.600 0.472 0.000 1.035 247 S CA 1.409 59.903 58.200 0.490 0.000 1.025 247 S CB -0.375 63.197 63.200 0.619 0.000 0.902 247 S HN 0.340 nan 8.310 nan 0.000 0.440 248 L N 0.821 122.159 121.223 0.193 0.000 2.012 248 L HA -0.153 4.188 4.340 0.001 0.000 0.210 248 L C 2.727 179.641 176.870 0.073 0.000 1.073 248 L CA 1.631 56.427 54.840 -0.075 0.000 0.748 248 L CB -0.459 41.462 42.059 -0.230 0.000 0.891 248 L HN 0.392 nan 8.230 nan 0.000 0.431 249 M N -1.264 118.389 119.600 0.089 0.000 2.229 249 M HA -0.184 4.297 4.480 0.001 0.000 0.264 249 M C 2.200 178.569 176.300 0.113 0.000 1.063 249 M CA 1.170 56.511 55.300 0.067 0.000 1.114 249 M CB -0.288 32.342 32.600 0.051 0.000 1.387 249 M HN 0.253 nan 8.290 nan 0.000 0.420 250 L N 0.287 121.639 121.223 0.216 0.000 1.973 250 L HA -0.127 4.213 4.340 0.001 0.000 0.208 250 L C 2.198 179.247 176.870 0.297 0.000 1.073 250 L CA 1.899 56.919 54.840 0.300 0.000 0.746 250 L CB -1.302 41.041 42.059 0.474 0.000 0.891 250 L HN 0.182 nan 8.230 nan 0.000 0.433 251 F N 1.044 121.030 119.950 0.061 0.000 2.091 251 F HA -0.300 4.227 4.527 0.000 0.000 0.299 251 F C 2.498 178.223 175.800 -0.125 0.000 1.103 251 F CA 2.205 59.995 58.000 -0.350 0.000 1.228 251 F CB -0.846 37.937 39.000 -0.361 0.000 0.984 251 F HN 0.408 nan 8.300 nan 0.000 0.477 252 D N -0.594 119.719 120.400 -0.146 0.000 2.133 252 D HA -0.231 4.409 4.640 0.001 0.000 0.195 252 D C 2.375 178.568 176.300 -0.177 0.000 0.997 252 D CA 1.683 55.546 54.000 -0.228 0.000 0.840 252 D CB -0.295 40.451 40.800 -0.090 0.000 0.947 252 D HN 0.425 nan 8.370 nan 0.000 0.452 253 S N -0.498 115.169 115.700 -0.056 0.000 2.338 253 S HA -0.100 4.371 4.470 0.001 0.000 0.218 253 S C 2.201 176.820 174.600 0.032 0.000 1.032 253 S CA 0.667 58.868 58.200 0.002 0.000 0.999 253 S CB -0.216 63.021 63.200 0.062 0.000 0.905 253 S HN 0.205 nan 8.310 nan 0.000 0.439 254 I N 1.707 122.341 120.570 0.106 0.000 2.226 254 I HA -0.142 4.028 4.170 0.001 0.000 0.245 254 I C 2.861 179.031 176.117 0.088 0.000 1.100 254 I CA 0.999 62.441 61.300 0.238 0.000 1.374 254 I CB -1.751 36.493 38.000 0.407 0.000 1.057 254 I HN 0.541 nan 8.210 nan 0.000 0.413 255 C N 2.366 121.485 119.300 -0.301 0.000 2.413 255 C HA -0.150 4.310 4.460 0.001 0.000 0.278 255 C C 1.901 176.800 174.990 -0.152 0.000 1.224 255 C CA 0.901 59.661 59.018 -0.430 0.000 1.732 255 C CB -1.246 25.820 27.740 -1.124 0.000 2.050 255 C HN 0.495 nan 8.230 nan 0.000 0.463 256 N N 2.018 120.621 118.700 -0.162 0.000 2.623 256 N HA 0.081 4.821 4.740 0.001 0.000 0.263 256 N C -0.552 174.934 175.510 -0.040 0.000 1.218 256 N CA 0.166 53.168 53.050 -0.080 0.000 0.949 256 N CB -0.745 37.688 38.487 -0.091 0.000 1.270 256 N HN 0.597 nan 8.380 nan 0.000 0.507 257 N N 1.217 119.899 118.700 -0.031 0.000 2.509 257 N HA 0.130 4.870 4.740 0.001 0.000 0.287 257 N C 0.920 176.386 175.510 -0.075 0.000 1.121 257 N CA -0.182 52.810 53.050 -0.096 0.000 0.977 257 N CB 1.458 39.761 38.487 -0.306 0.000 1.167 257 N HN 0.004 nan 8.380 nan 0.000 0.476 258 K N 1.911 122.322 120.400 0.018 0.000 2.026 258 K HA -0.090 4.231 4.320 0.001 0.000 0.208 258 K C 1.478 178.090 176.600 0.020 0.000 1.048 258 K CA 1.384 57.693 56.287 0.037 0.000 0.929 258 K CB -0.207 32.322 32.500 0.048 0.000 0.713 258 K HN 0.433 nan 8.250 nan 0.000 0.439 259 F N 0.388 120.154 119.950 -0.308 0.000 2.323 259 F HA -0.172 4.355 4.527 0.000 0.000 0.301 259 F C 1.169 176.944 175.800 -0.042 0.000 1.060 259 F CA 1.209 59.036 58.000 -0.287 0.000 1.398 259 F CB -0.475 38.222 39.000 -0.505 0.000 1.075 259 F HN 0.000 nan 8.300 nan 0.000 0.540 260 F N -1.395 118.654 119.950 0.164 0.000 2.855 260 F HA 0.212 4.739 4.527 0.000 0.000 0.317 260 F C 1.470 177.297 175.800 0.045 0.000 1.169 260 F CA -0.625 57.416 58.000 0.068 0.000 1.299 260 F CB -0.038 38.975 39.000 0.022 0.000 0.962 260 F HN -0.176 nan 8.300 nan 0.000 0.506 261 I N 0.518 121.190 120.570 0.171 0.000 2.179 261 I HA -0.217 3.953 4.170 0.001 0.000 0.242 261 I C 1.064 177.240 176.117 0.099 0.000 1.088 261 I CA 1.619 62.979 61.300 0.100 0.000 1.357 261 I CB -0.540 37.491 38.000 0.050 0.000 1.051 261 I HN 0.213 nan 8.210 nan 0.000 0.409 262 D N 1.536 121.997 120.400 0.102 0.000 2.894 262 D HA 0.165 4.805 4.640 0.001 0.000 0.248 262 D C -0.069 176.290 176.300 0.099 0.000 1.291 262 D CA 0.217 54.268 54.000 0.085 0.000 0.840 262 D CB 0.622 41.459 40.800 0.061 0.000 1.044 262 D HN 0.169 nan 8.370 nan 0.000 0.484 263 T N 0.050 114.678 114.554 0.123 0.000 2.841 263 T HA 0.245 4.596 4.350 0.001 0.000 0.283 263 T C 0.206 174.961 174.700 0.092 0.000 1.000 263 T CA -0.487 61.668 62.100 0.092 0.000 0.977 263 T CB 2.151 71.068 68.868 0.082 0.000 0.979 263 T HN -0.199 nan 8.240 nan 0.000 0.446 264 S N 3.092 118.842 115.700 0.084 0.000 2.481 264 S HA 0.293 4.763 4.470 0.001 0.000 0.276 264 S C 0.065 174.762 174.600 0.162 0.000 1.247 264 S CA -0.585 57.713 58.200 0.163 0.000 1.053 264 S CB -0.104 63.172 63.200 0.127 0.000 0.925 264 S HN 0.417 nan 8.310 nan 0.000 0.491 265 I N 5.151 125.863 120.570 0.237 0.000 2.337 265 I HA 0.330 4.501 4.170 0.001 0.000 0.285 265 I C -0.513 175.810 176.117 0.343 0.000 1.041 265 I CA -0.530 60.908 61.300 0.230 0.000 1.199 265 I CB 0.410 38.533 38.000 0.205 0.000 1.370 265 I HN 0.430 nan 8.210 nan 0.000 0.470 266 I N 7.122 127.898 120.570 0.343 0.000 2.354 266 I HA 0.306 4.476 4.170 0.001 0.000 0.292 266 I C -0.226 176.120 176.117 0.381 0.000 0.989 266 I CA -0.561 60.996 61.300 0.428 0.000 1.188 266 I CB 1.637 39.903 38.000 0.443 0.000 1.342 266 I HN 0.263 nan 8.210 nan 0.000 0.457 267 L N 7.140 128.552 121.223 0.316 0.000 2.272 267 L HA 0.526 4.867 4.340 0.001 0.000 0.289 267 L C -1.256 175.809 176.870 0.324 0.000 1.032 267 L CA 0.032 54.985 54.840 0.187 0.000 0.810 267 L CB 0.355 42.325 42.059 -0.149 0.000 1.205 267 L HN 0.249 nan 8.230 nan 0.000 0.422 268 F N 6.017 125.954 119.950 -0.021 0.000 2.303 268 F HA 0.337 4.865 4.527 0.001 0.000 0.368 268 F C 0.341 176.068 175.800 -0.120 0.000 1.105 268 F CA -0.817 57.166 58.000 -0.029 0.000 1.153 268 F CB 0.609 39.597 39.000 -0.020 0.000 1.362 268 F HN 0.284 nan 8.300 nan 0.000 0.511 269 L N 3.364 124.553 121.223 -0.057 0.000 2.511 269 L HA 0.058 4.399 4.340 0.001 0.000 0.239 269 L C 0.848 177.659 176.870 -0.099 0.000 1.400 269 L CA -0.332 54.403 54.840 -0.176 0.000 1.226 269 L CB -1.200 40.700 42.059 -0.265 0.000 1.475 269 L HN 0.504 nan 8.230 nan 0.000 0.428 270 N N 1.872 120.566 118.700 -0.010 0.000 2.174 270 N HA -0.135 4.605 4.740 0.001 0.000 0.215 270 N C 0.434 175.949 175.510 0.007 0.000 1.322 270 N CA 0.418 53.483 53.050 0.025 0.000 0.880 270 N CB 0.326 38.847 38.487 0.056 0.000 1.090 270 N HN 0.291 nan 8.380 nan 0.000 0.436 271 K N -1.376 119.047 120.400 0.038 0.000 3.035 271 K HA -0.275 4.046 4.320 0.001 0.000 0.262 271 K C 0.469 177.142 176.600 0.122 0.000 1.024 271 K CA 1.058 57.385 56.287 0.067 0.000 0.748 271 K CB -1.243 31.295 32.500 0.064 0.000 1.247 271 K HN 0.737 nan 8.250 nan 0.000 0.482 272 K N 0.179 120.650 120.400 0.119 0.000 2.362 272 K HA -0.168 4.153 4.320 0.001 0.000 0.200 272 K C 1.387 178.190 176.600 0.338 0.000 1.046 272 K CA 1.784 58.204 56.287 0.222 0.000 0.952 272 K CB 0.038 32.661 32.500 0.205 0.000 0.753 272 K HN 0.423 nan 8.250 nan 0.000 0.466 273 D N 1.994 122.522 120.400 0.214 0.000 2.120 273 D HA -0.177 4.463 4.640 0.001 0.000 0.202 273 D C 2.084 178.496 176.300 0.186 0.000 0.972 273 D CA 0.833 54.941 54.000 0.180 0.000 0.837 273 D CB -0.374 40.489 40.800 0.106 0.000 0.989 273 D HN 0.324 nan 8.370 nan 0.000 0.469 274 L N -0.455 120.872 121.223 0.173 0.000 2.046 274 L HA -0.109 4.231 4.340 0.001 0.000 0.208 274 L C 2.742 179.738 176.870 0.209 0.000 1.077 274 L CA 1.061 55.995 54.840 0.156 0.000 0.747 274 L CB -0.691 41.444 42.059 0.125 0.000 0.896 274 L HN -0.050 nan 8.230 nan 0.000 0.432 275 F N 1.231 121.255 119.950 0.123 0.000 2.120 275 F HA -0.182 4.346 4.527 0.000 0.000 0.300 275 F C 2.203 178.109 175.800 0.176 0.000 1.095 275 F CA 1.623 59.715 58.000 0.153 0.000 1.249 275 F CB -0.695 38.362 39.000 0.096 0.000 0.995 275 F HN -0.013 nan 8.300 nan 0.000 0.480 276 G N -0.110 108.820 108.800 0.216 0.000 2.402 276 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 276 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 276 G C 1.309 176.231 174.900 0.037 0.000 1.162 276 G CA 0.731 45.933 45.100 0.169 0.000 0.777 276 G HN 0.587 nan 8.290 nan 0.000 0.539 277 E N 0.608 120.842 120.200 0.056 0.000 2.511 277 E HA 0.030 4.380 4.350 0.001 0.000 0.196 277 E C 1.970 178.577 176.600 0.012 0.000 1.066 277 E CA 0.946 57.369 56.400 0.038 0.000 0.871 277 E CB 0.012 29.749 29.700 0.063 0.000 0.863 277 E HN 0.653 nan 8.360 nan 0.000 0.520 278 K N 0.811 121.202 120.400 -0.016 0.000 2.367 278 K HA 0.051 4.372 4.320 0.001 0.000 0.198 278 K C 2.001 178.584 176.600 -0.028 0.000 1.132 278 K CA -0.007 56.273 56.287 -0.013 0.000 0.941 278 K CB -0.172 32.331 32.500 0.006 0.000 1.052 278 K HN 0.046 nan 8.250 nan 0.000 0.507 279 I N 2.991 123.463 120.570 -0.164 0.000 2.381 279 I HA -0.256 3.915 4.170 0.001 0.000 0.255 279 I C 1.787 177.842 176.117 -0.104 0.000 1.140 279 I CA 1.600 62.749 61.300 -0.252 0.000 1.404 279 I CB 0.005 37.620 38.000 -0.641 0.000 1.075 279 I HN 0.183 nan 8.210 nan 0.000 0.433 280 K N 0.342 120.705 120.400 -0.063 0.000 2.217 280 K HA -0.111 4.209 4.320 0.001 0.000 0.202 280 K C 1.395 177.997 176.600 0.002 0.000 1.051 280 K CA 1.417 57.692 56.287 -0.020 0.000 0.952 280 K CB -0.022 32.473 32.500 -0.008 0.000 0.736 280 K HN 0.498 nan 8.250 nan 0.000 0.453 281 K N -0.857 119.548 120.400 0.008 0.000 2.413 281 K HA 0.200 4.520 4.320 0.001 0.000 0.204 281 K C 0.107 176.725 176.600 0.029 0.000 1.041 281 K CA -0.108 56.188 56.287 0.016 0.000 1.082 281 K CB 1.170 33.675 32.500 0.009 0.000 0.871 281 K HN -0.230 nan 8.250 nan 0.000 0.535 282 S N 2.460 118.197 115.700 0.061 0.000 2.746 282 S HA 0.351 4.822 4.470 0.001 0.000 0.273 282 S C -2.752 171.972 174.600 0.207 0.000 1.172 282 S CA -1.463 56.803 58.200 0.112 0.000 1.116 282 S CB 1.097 64.348 63.200 0.086 0.000 1.057 282 S HN -0.032 nan 8.310 nan 0.000 0.483 283 P HA 0.003 nan 4.420 nan 0.000 0.263 283 P C 0.665 178.094 177.300 0.215 0.000 1.175 283 P CA -0.206 62.984 63.100 0.149 0.000 0.761 283 P CB 0.462 32.234 31.700 0.121 0.000 0.794 284 L N 4.173 125.422 121.223 0.043 0.000 2.376 284 L HA -0.076 4.264 4.340 0.001 0.000 0.219 284 L C 1.881 178.836 176.870 0.142 0.000 1.133 284 L CA 1.941 56.702 54.840 -0.132 0.000 0.816 284 L CB -1.318 40.416 42.059 -0.541 0.000 0.933 284 L HN 0.405 nan 8.230 nan 0.000 0.449 285 T N -3.614 111.065 114.554 0.208 0.000 3.007 285 T HA -0.120 4.230 4.350 0.001 0.000 0.270 285 T C 1.874 176.678 174.700 0.173 0.000 1.107 285 T CA 1.075 63.309 62.100 0.223 0.000 1.118 285 T CB -0.707 68.265 68.868 0.174 0.000 0.889 285 T HN 0.383 nan 8.240 nan 0.000 0.506 286 I N 0.213 120.890 120.570 0.179 0.000 2.850 286 I HA -0.079 4.092 4.170 0.001 0.000 0.266 286 I C 2.520 178.672 176.117 0.059 0.000 1.257 286 I CA 0.540 61.910 61.300 0.116 0.000 1.465 286 I CB -0.367 37.701 38.000 0.114 0.000 1.091 286 I HN 0.507 nan 8.210 nan 0.000 0.467 287 C N -0.301 119.050 119.300 0.085 0.000 2.378 287 C HA 0.201 4.661 4.460 0.001 0.000 0.389 287 C C 0.607 175.382 174.990 -0.358 0.000 1.394 287 C CA -0.302 58.591 59.018 -0.209 0.000 2.275 287 C CB -0.107 27.543 27.740 -0.150 0.000 2.567 287 C HN 0.187 nan 8.230 nan 0.000 0.556 288 F N 1.744 121.814 119.950 0.200 0.000 2.430 288 F HA 0.417 4.945 4.527 0.001 0.000 0.362 288 F C -1.729 174.163 175.800 0.155 0.000 1.103 288 F CA -2.256 55.874 58.000 0.216 0.000 1.045 288 F CB 0.633 39.775 39.000 0.238 0.000 1.276 288 F HN 0.020 nan 8.300 nan 0.000 0.444 289 P HA -0.194 nan 4.420 nan 0.000 0.216 289 P C 1.365 178.759 177.300 0.158 0.000 1.150 289 P CA 1.454 64.648 63.100 0.157 0.000 0.843 289 P CB 0.381 32.148 31.700 0.113 0.000 0.787 290 E N -1.129 119.196 120.200 0.209 0.000 2.077 290 E HA -0.170 4.181 4.350 0.001 0.000 0.193 290 E C 0.623 177.287 176.600 0.107 0.000 0.989 290 E CA 0.464 56.970 56.400 0.176 0.000 0.800 290 E CB -1.261 28.588 29.700 0.249 0.000 0.746 290 E HN 0.322 nan 8.360 nan 0.000 0.452 291 Y N 4.316 124.572 120.300 -0.074 0.000 2.805 291 Y HA -0.122 4.428 4.550 0.000 0.000 0.386 291 Y C -1.345 174.409 175.900 -0.244 0.000 1.313 291 Y CA -0.944 56.873 58.100 -0.471 0.000 1.683 291 Y CB 0.506 38.628 38.460 -0.563 0.000 1.168 291 Y HN -0.008 nan 8.280 nan 0.000 0.514 292 P HA 0.127 nan 4.420 nan 0.000 0.245 292 P C 0.782 177.631 177.300 -0.752 0.000 1.203 292 P CA 0.675 63.449 63.100 -0.544 0.000 0.792 292 P CB 0.355 31.912 31.700 -0.239 0.000 0.997 293 G N 1.197 109.134 108.800 -1.438 0.000 2.631 293 G HA2 0.289 4.250 3.960 0.001 0.000 0.271 293 G HA3 0.289 4.250 3.960 0.001 0.000 0.271 293 G C -0.161 174.437 174.900 -0.502 0.000 1.302 293 G CA -0.093 44.515 45.100 -0.819 0.000 1.002 293 G HN 0.308 nan 8.290 nan 0.000 0.519 294 S N -0.827 114.836 115.700 -0.063 0.000 2.608 294 S HA 0.314 4.785 4.470 0.001 0.000 0.291 294 S C -0.092 174.609 174.600 0.169 0.000 1.146 294 S CA -1.000 57.219 58.200 0.032 0.000 1.043 294 S CB 1.536 64.748 63.200 0.020 0.000 1.037 294 S HN 0.431 nan 8.310 nan 0.000 0.520 295 N N 3.031 121.808 118.700 0.128 0.000 2.671 295 N HA 0.180 4.920 4.740 0.001 0.000 0.274 295 N C -0.262 175.268 175.510 0.034 0.000 1.188 295 N CA 0.158 53.262 53.050 0.089 0.000 1.065 295 N CB 0.201 38.721 38.487 0.055 0.000 1.415 295 N HN 0.871 nan 8.380 nan 0.000 0.511 296 T N -2.436 112.146 114.554 0.047 0.000 2.909 296 T HA 0.165 4.515 4.350 0.001 0.000 0.299 296 T C 0.993 175.739 174.700 0.076 0.000 1.073 296 T CA -0.808 61.326 62.100 0.057 0.000 0.999 296 T CB 1.331 70.251 68.868 0.086 0.000 1.098 296 T HN 0.254 nan 8.240 nan 0.000 0.477 297 Y N 2.334 122.619 120.300 -0.024 0.000 2.062 297 Y HA -0.289 4.261 4.550 0.000 0.000 0.276 297 Y C 2.085 178.068 175.900 0.138 0.000 1.189 297 Y CA 2.659 60.788 58.100 0.048 0.000 1.130 297 Y CB -0.346 38.142 38.460 0.047 0.000 0.959 297 Y HN 0.868 nan 8.280 nan 0.000 0.499 298 E N 0.096 120.494 120.200 0.331 0.000 2.031 298 E HA -0.165 4.186 4.350 0.001 0.000 0.193 298 E C 1.860 178.530 176.600 0.117 0.000 0.994 298 E CA 1.565 58.100 56.400 0.224 0.000 0.800 298 E CB -0.417 29.402 29.700 0.199 0.000 0.752 298 E HN 0.513 nan 8.360 nan 0.000 0.447 299 D N 0.098 120.575 120.400 0.127 0.000 2.095 299 D HA -0.157 4.484 4.640 0.001 0.000 0.192 299 D C 1.888 178.262 176.300 0.123 0.000 0.990 299 D CA 1.913 56.007 54.000 0.157 0.000 0.836 299 D CB -0.509 40.413 40.800 0.203 0.000 0.979 299 D HN 0.197 nan 8.370 nan 0.000 0.447 300 A N 0.441 123.275 122.820 0.022 0.000 1.986 300 A HA -0.132 4.189 4.320 0.001 0.000 0.220 300 A C 2.212 179.757 177.584 -0.064 0.000 1.171 300 A CA 2.499 54.437 52.037 -0.164 0.000 0.640 300 A CB -0.858 18.062 19.000 -0.132 0.000 0.811 300 A HN 0.272 nan 8.150 nan 0.000 0.451 301 A N -0.395 122.399 122.820 -0.043 0.000 1.929 301 A HA 0.255 4.575 4.320 0.001 0.000 0.216 301 A C 2.486 180.009 177.584 -0.102 0.000 1.176 301 A CA 1.774 53.700 52.037 -0.185 0.000 0.628 301 A CB -0.937 17.884 19.000 -0.298 0.000 0.816 301 A HN 1.020 nan 8.150 nan 0.000 0.444 302 A N -1.145 121.667 122.820 -0.014 0.000 1.865 302 A HA -0.165 4.156 4.320 0.001 0.000 0.217 302 A C 2.156 179.750 177.584 0.016 0.000 1.191 302 A CA 1.755 53.803 52.037 0.018 0.000 0.623 302 A CB -0.976 18.069 19.000 0.074 0.000 0.826 302 A HN 0.644 nan 8.150 nan 0.000 0.444 303 Y N 0.603 120.852 120.300 -0.084 0.000 2.097 303 Y HA -0.218 4.332 4.550 0.001 0.000 0.282 303 Y C 2.187 177.953 175.900 -0.224 0.000 1.152 303 Y CA 1.936 59.952 58.100 -0.140 0.000 1.136 303 Y CB -0.101 38.245 38.460 -0.191 0.000 0.975 303 Y HN 0.259 nan 8.280 nan 0.000 0.498 304 I N 0.531 121.064 120.570 -0.063 0.000 2.423 304 I HA -0.327 3.844 4.170 0.001 0.000 0.254 304 I C 2.289 178.440 176.117 0.058 0.000 1.151 304 I CA 1.605 62.877 61.300 -0.045 0.000 1.421 304 I CB -1.344 36.602 38.000 -0.090 0.000 1.079 304 I HN 0.486 nan 8.210 nan 0.000 0.431 305 Q N 0.363 120.140 119.800 -0.039 0.000 2.212 305 Q HA -0.106 4.235 4.340 0.001 0.000 0.199 305 Q C 2.018 178.013 176.000 -0.008 0.000 0.950 305 Q CA 1.377 57.166 55.803 -0.024 0.000 0.863 305 Q CB 0.263 28.955 28.738 -0.076 0.000 0.944 305 Q HN 0.420 nan 8.270 nan 0.000 0.465 306 T N 1.119 115.615 114.554 -0.097 0.000 2.857 306 T HA -0.099 4.252 4.350 0.001 0.000 0.266 306 T C 1.651 176.262 174.700 -0.147 0.000 1.048 306 T CA 0.835 62.851 62.100 -0.140 0.000 1.139 306 T CB -0.001 68.723 68.868 -0.239 0.000 0.874 306 T HN 0.265 nan 8.240 nan 0.000 0.455 307 Q N 0.584 120.253 119.800 -0.218 0.000 2.061 307 Q HA -0.038 4.302 4.340 0.001 0.000 0.204 307 Q C 2.052 177.981 176.000 -0.119 0.000 0.984 307 Q CA 1.502 57.176 55.803 -0.216 0.000 0.846 307 Q CB -0.796 27.775 28.738 -0.279 0.000 0.902 307 Q HN 0.532 nan 8.270 nan 0.000 0.421 308 F N 1.623 121.566 119.950 -0.011 0.000 2.113 308 F HA -0.096 4.431 4.527 0.000 0.000 0.297 308 F C 2.334 178.242 175.800 0.178 0.000 1.103 308 F CA 1.099 59.150 58.000 0.085 0.000 1.248 308 F CB -0.261 38.671 39.000 -0.114 0.000 0.999 308 F HN 0.130 nan 8.300 nan 0.000 0.475 309 E N -0.186 120.155 120.200 0.235 0.000 2.204 309 E HA -0.187 4.163 4.350 0.001 0.000 0.195 309 E C 2.226 178.874 176.600 0.081 0.000 0.990 309 E CA 1.465 57.954 56.400 0.150 0.000 0.821 309 E CB -0.399 29.328 29.700 0.045 0.000 0.750 309 E HN 0.431 nan 8.360 nan 0.000 0.477 310 S N 0.736 116.456 115.700 0.033 0.000 2.489 310 S HA -0.005 4.465 4.470 0.001 0.000 0.228 310 S C 1.565 176.156 174.600 -0.015 0.000 0.995 310 S CA 0.333 58.524 58.200 -0.014 0.000 0.934 310 S CB 0.106 63.273 63.200 -0.055 0.000 0.771 310 S HN -0.011 nan 8.310 nan 0.000 0.522 311 K N 2.328 122.736 120.400 0.013 0.000 2.569 311 K HA 0.168 4.489 4.320 0.001 0.000 0.193 311 K C 0.095 176.627 176.600 -0.115 0.000 1.026 311 K CA -0.008 56.252 56.287 -0.046 0.000 1.093 311 K CB -0.921 31.564 32.500 -0.025 0.000 0.849 311 K HN 0.634 nan 8.250 nan 0.000 0.509 312 N N 1.148 119.808 118.700 -0.067 0.000 2.438 312 N HA 0.073 4.814 4.740 0.001 0.000 0.282 312 N C 0.638 176.108 175.510 -0.067 0.000 1.037 312 N CA -0.462 52.534 53.050 -0.091 0.000 0.942 312 N CB 0.906 39.368 38.487 -0.041 0.000 1.136 312 N HN -0.164 nan 8.380 nan 0.000 0.481 313 R N 1.000 121.457 120.500 -0.071 0.000 1.981 313 R HA 0.051 4.391 4.340 0.001 0.000 0.207 313 R C 0.482 176.761 176.300 -0.035 0.000 1.375 313 R CA 0.275 56.346 56.100 -0.049 0.000 1.068 313 R CB -1.370 28.902 30.300 -0.048 0.000 0.890 313 R HN 0.517 nan 8.270 nan 0.000 0.481 314 S N 2.971 118.654 115.700 -0.029 0.000 2.737 314 S HA 0.003 4.473 4.470 0.001 0.000 0.315 314 S C -1.739 172.850 174.600 -0.018 0.000 1.236 314 S CA -0.988 57.202 58.200 -0.018 0.000 1.093 314 S CB 0.457 63.651 63.200 -0.010 0.000 0.832 314 S HN -0.017 nan 8.310 nan 0.000 0.507 315 P HA -0.035 nan 4.420 nan 0.000 0.222 315 P C -0.383 176.910 177.300 -0.012 0.000 1.147 315 P CA 0.924 64.015 63.100 -0.016 0.000 0.790 315 P CB -0.084 31.608 31.700 -0.013 0.000 0.780 316 N N 0.431 119.127 118.700 -0.007 0.000 3.124 316 N HA 0.226 4.967 4.740 0.001 0.000 0.284 316 N C -0.087 175.425 175.510 0.003 0.000 1.209 316 N CA -0.144 52.906 53.050 0.000 0.000 1.149 316 N CB -0.092 38.397 38.487 0.004 0.000 1.434 316 N HN -0.027 nan 8.380 nan 0.000 0.529 317 K N 0.716 121.113 120.400 -0.005 0.000 2.736 317 K HA 0.234 4.554 4.320 0.001 0.000 0.290 317 K C -2.066 174.509 176.600 -0.042 0.000 1.033 317 K CA -0.617 55.666 56.287 -0.007 0.000 0.852 317 K CB 1.446 33.943 32.500 -0.005 0.000 1.494 317 K HN 0.181 nan 8.250 nan 0.000 0.378 318 E N 2.327 122.477 120.200 -0.084 0.000 2.383 318 E HA 0.588 4.939 4.350 0.001 0.000 0.275 318 E C -1.141 175.210 176.600 -0.416 0.000 0.918 318 E CA -0.769 55.504 56.400 -0.213 0.000 0.764 318 E CB 1.483 31.063 29.700 -0.200 0.000 1.252 318 E HN 0.486 nan 8.360 nan 0.000 0.449 319 I N 2.317 122.588 120.570 -0.499 0.000 2.846 319 I HA 0.362 4.532 4.170 0.001 0.000 0.307 319 I C -1.306 174.368 176.117 -0.738 0.000 1.053 319 I CA -1.012 59.992 61.300 -0.494 0.000 1.050 319 I CB 1.594 39.550 38.000 -0.072 0.000 1.239 319 I HN 0.527 nan 8.210 nan 0.000 0.439 320 Y N 2.892 123.219 120.300 0.045 0.000 2.447 320 Y HA 0.364 4.914 4.550 0.000 0.000 0.325 320 Y C 0.014 175.855 175.900 -0.097 0.000 0.976 320 Y CA -0.895 57.187 58.100 -0.031 0.000 1.280 320 Y CB 0.988 39.470 38.460 0.036 0.000 1.104 320 Y HN 0.416 nan 8.280 nan 0.000 0.486 321 C N 3.149 122.378 119.300 -0.119 0.000 2.595 321 C HA 0.431 4.891 4.460 0.001 0.000 0.384 321 C C -0.039 174.722 174.990 -0.381 0.000 1.289 321 C CA -0.243 58.670 59.018 -0.175 0.000 2.372 321 C CB -0.106 27.535 27.740 -0.166 0.000 2.593 321 C HN 0.735 nan 8.230 nan 0.000 0.639 322 H N 1.291 120.276 119.070 -0.143 0.000 3.222 322 H HA 0.125 4.682 4.556 0.001 0.000 0.315 322 H C -0.903 174.282 175.328 -0.238 0.000 1.116 322 H CA -0.509 55.400 56.048 -0.231 0.000 1.511 322 H CB 0.797 30.287 29.762 -0.452 0.000 2.059 322 H HN 0.553 nan 8.280 nan 0.000 0.420 323 M N 3.530 123.113 119.600 -0.028 0.000 3.268 323 M HA 0.035 4.516 4.480 0.001 0.000 0.249 323 M C 1.044 177.323 176.300 -0.035 0.000 1.527 323 M CA 0.164 55.446 55.300 -0.031 0.000 1.645 323 M CB -1.348 31.283 32.600 0.052 0.000 1.193 323 M HN 0.551 nan 8.290 nan 0.000 0.534 324 T N -1.782 112.713 114.554 -0.098 0.000 2.793 324 T HA 0.361 4.711 4.350 0.001 0.000 0.299 324 T C 0.345 175.046 174.700 0.002 0.000 1.038 324 T CA -0.673 61.371 62.100 -0.093 0.000 0.948 324 T CB 1.805 70.580 68.868 -0.154 0.000 1.231 324 T HN 0.697 nan 8.240 nan 0.000 0.538 325 C N 0.828 120.138 119.300 0.018 0.000 3.238 325 C HA 0.676 5.136 4.460 0.001 0.000 0.308 325 C C 1.705 176.707 174.990 0.019 0.000 0.971 325 C CA -0.308 58.727 59.018 0.029 0.000 1.207 325 C CB -1.305 26.453 27.740 0.031 0.000 1.696 325 C HN 1.157 nan 8.230 nan 0.000 0.609 326 A N 2.306 125.145 122.820 0.033 0.000 2.082 326 A HA -0.226 4.094 4.320 0.001 0.000 0.224 326 A C 1.883 179.449 177.584 -0.029 0.000 1.179 326 A CA 2.854 54.898 52.037 0.010 0.000 0.670 326 A CB -0.625 18.375 19.000 -0.000 0.000 0.817 326 A HN 1.542 nan 8.150 nan 0.000 0.475 327 T N -3.219 111.312 114.554 -0.039 0.000 3.244 327 T HA 0.280 4.630 4.350 0.001 0.000 0.254 327 T C -0.047 174.621 174.700 -0.052 0.000 1.024 327 T CA 0.291 62.349 62.100 -0.069 0.000 0.920 327 T CB -0.015 68.785 68.868 -0.112 0.000 1.042 327 T HN 0.364 nan 8.240 nan 0.000 0.572 328 D N 0.665 121.045 120.400 -0.034 0.000 2.358 328 D HA 0.177 4.818 4.640 0.001 0.000 0.253 328 D C 0.659 176.939 176.300 -0.033 0.000 1.288 328 D CA -0.213 53.772 54.000 -0.025 0.000 0.950 328 D CB 1.827 42.621 40.800 -0.010 0.000 1.197 328 D HN 0.013 nan 8.370 nan 0.000 0.550 329 T N 2.664 117.191 114.554 -0.044 0.000 2.685 329 T HA -0.222 4.128 4.350 0.001 0.000 0.268 329 T C 1.483 176.155 174.700 -0.046 0.000 1.034 329 T CA 1.686 63.751 62.100 -0.058 0.000 1.149 329 T CB -0.085 68.741 68.868 -0.070 0.000 0.860 329 T HN 0.466 nan 8.240 nan 0.000 0.449 330 N N 1.465 120.146 118.700 -0.032 0.000 2.006 330 N HA -0.118 4.623 4.740 0.001 0.000 0.196 330 N C 1.715 177.208 175.510 -0.028 0.000 1.057 330 N CA 1.524 54.559 53.050 -0.025 0.000 0.853 330 N CB -0.841 37.636 38.487 -0.017 0.000 1.051 330 N HN 0.533 nan 8.380 nan 0.000 0.423 331 N N -0.105 118.578 118.700 -0.028 0.000 2.069 331 N HA -0.190 4.550 4.740 0.001 0.000 0.196 331 N C 1.219 176.699 175.510 -0.050 0.000 1.024 331 N CA 1.199 54.226 53.050 -0.038 0.000 0.869 331 N CB 0.022 38.492 38.487 -0.028 0.000 1.035 331 N HN 0.081 nan 8.380 nan 0.000 0.434 332 I N 1.142 121.695 120.570 -0.027 0.000 2.202 332 I HA -0.222 3.949 4.170 0.001 0.000 0.242 332 I C 2.529 178.657 176.117 0.018 0.000 1.091 332 I CA 1.177 62.483 61.300 0.009 0.000 1.368 332 I CB -1.707 36.289 38.000 -0.005 0.000 1.058 332 I HN 0.438 nan 8.210 nan 0.000 0.410 333 Q N 1.201 120.989 119.800 -0.019 0.000 2.045 333 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 333 Q C 2.303 178.304 176.000 0.001 0.000 0.991 333 Q CA 2.737 58.530 55.803 -0.017 0.000 0.851 333 Q CB -0.032 28.686 28.738 -0.034 0.000 0.911 333 Q HN 0.312 nan 8.270 nan 0.000 0.418 334 V N 0.353 120.255 119.914 -0.020 0.000 2.255 334 V HA -0.269 3.851 4.120 0.001 0.000 0.247 334 V C 2.448 178.494 176.094 -0.079 0.000 1.051 334 V CA 1.778 64.058 62.300 -0.034 0.000 1.018 334 V CB -0.713 31.086 31.823 -0.040 0.000 0.641 334 V HN 0.306 nan 8.190 nan 0.000 0.445 335 V N -0.686 119.143 119.914 -0.142 0.000 2.295 335 V HA -0.257 3.863 4.120 0.001 0.000 0.246 335 V C 2.216 178.202 176.094 -0.181 0.000 1.049 335 V CA 2.369 64.471 62.300 -0.330 0.000 1.024 335 V CB -0.824 30.682 31.823 -0.529 0.000 0.648 335 V HN 0.530 nan 8.190 nan 0.000 0.447 336 F N 1.503 121.379 119.950 -0.123 0.000 2.161 336 F HA -0.212 4.316 4.527 0.001 0.000 0.300 336 F C 2.047 177.798 175.800 -0.081 0.000 1.089 336 F CA 2.010 59.983 58.000 -0.045 0.000 1.282 336 F CB -0.461 38.494 39.000 -0.075 0.000 1.010 336 F HN 0.290 nan 8.300 nan 0.000 0.485 337 D N -0.030 120.306 120.400 -0.106 0.000 2.120 337 D HA -0.250 4.391 4.640 0.001 0.000 0.191 337 D C 2.373 178.596 176.300 -0.128 0.000 0.994 337 D CA 2.066 56.019 54.000 -0.080 0.000 0.838 337 D CB -0.524 40.296 40.800 0.033 0.000 0.976 337 D HN 0.269 nan 8.370 nan 0.000 0.447 338 A N -0.145 122.609 122.820 -0.111 0.000 1.929 338 A HA -0.272 4.048 4.320 0.001 0.000 0.221 338 A C 2.529 180.026 177.584 -0.146 0.000 1.211 338 A CA 2.314 54.292 52.037 -0.100 0.000 0.657 338 A CB -1.207 17.742 19.000 -0.085 0.000 0.827 338 A HN 0.271 nan 8.150 nan 0.000 0.462 339 V N -0.449 119.337 119.914 -0.213 0.000 2.261 339 V HA -0.263 3.858 4.120 0.001 0.000 0.246 339 V C 2.713 178.634 176.094 -0.288 0.000 1.047 339 V CA 2.537 64.704 62.300 -0.222 0.000 1.015 339 V CB -1.416 30.297 31.823 -0.182 0.000 0.642 339 V HN 0.661 nan 8.190 nan 0.000 0.446 340 T N -0.384 113.916 114.554 -0.423 0.000 2.760 340 T HA -0.249 4.101 4.350 0.001 0.000 0.269 340 T C 1.556 176.167 174.700 -0.148 0.000 1.047 340 T CA 1.774 63.700 62.100 -0.291 0.000 1.139 340 T CB -0.405 68.384 68.868 -0.133 0.000 0.855 340 T HN 0.534 nan 8.240 nan 0.000 0.471 341 D N 1.096 121.417 120.400 -0.132 0.000 2.077 341 D HA -0.017 4.623 4.640 0.001 0.000 0.193 341 D C 2.221 178.445 176.300 -0.126 0.000 0.989 341 D CA 0.944 54.883 54.000 -0.102 0.000 0.831 341 D CB -0.429 40.321 40.800 -0.084 0.000 0.979 341 D HN 0.341 nan 8.370 nan 0.000 0.449 342 I N 1.192 121.647 120.570 -0.191 0.000 2.229 342 I HA -0.304 3.866 4.170 0.001 0.000 0.250 342 I C 2.408 178.429 176.117 -0.159 0.000 1.096 342 I CA 1.044 62.185 61.300 -0.265 0.000 1.358 342 I CB -0.364 37.308 38.000 -0.547 0.000 1.047 342 I HN 0.029 nan 8.210 nan 0.000 0.422 343 I N 0.208 120.700 120.570 -0.130 0.000 2.193 343 I HA -0.238 3.932 4.170 0.001 0.000 0.240 343 I C 2.533 178.619 176.117 -0.053 0.000 1.084 343 I CA 1.376 62.633 61.300 -0.072 0.000 1.365 343 I CB -0.296 37.663 38.000 -0.068 0.000 1.064 343 I HN 0.145 nan 8.210 nan 0.000 0.410 344 I N 1.313 121.845 120.570 -0.064 0.000 2.614 344 I HA -0.143 4.028 4.170 0.001 0.000 0.258 344 I C 2.104 178.195 176.117 -0.043 0.000 1.189 344 I CA 0.612 61.882 61.300 -0.050 0.000 1.462 344 I CB 0.010 37.974 38.000 -0.059 0.000 1.092 344 I HN 0.175 nan 8.210 nan 0.000 0.442 345 A N 0.997 123.787 122.820 -0.050 0.000 2.233 345 A HA 0.107 4.428 4.320 0.001 0.000 0.230 345 A C 0.336 177.909 177.584 -0.019 0.000 1.347 345 A CA 0.296 52.311 52.037 -0.036 0.000 1.087 345 A CB -0.885 18.086 19.000 -0.048 0.000 0.871 345 A HN 0.677 nan 8.150 nan 0.000 0.519 346 N N 0.000 118.691 118.700 -0.015 0.000 1.763 346 N HA 0.000 4.740 4.740 0.001 0.000 0.220 346 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 346 N CB 0.000 38.493 38.487 0.010 0.000 1.341 346 N HN 0.000 nan 8.380 nan 0.000 0.667