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 2ihs_1_A DATA FIRST_RESID 31 DATA SEQUENCE LQADFVKPAR IDILLDMPPA SRDLQLKHSW NSEDRSLNIF VKEDDKLTFH DATA SEQUENCE RHPVAQSTDC IRGKVGLTKG LHIWEIYWPT RQRGTHAVVG VCTADAPLHS DATA SEQUENCE VGYQSLVGST EQSWGWDLGR NKLYHDSKNC AGVTYPAILK NXXXFLVPDK DATA SEQUENCE FLVALDMDEG TLSFIVDQQY LGIAFRGLRG KKLYPIVSAV WGHCEITMRY DATA SEQUENCE IGGLVD 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.891 176.870 0.035 0.000 1.165 31 L CA 0.000 54.852 54.840 0.020 0.000 0.813 31 L CB 0.000 42.068 42.059 0.015 0.000 0.961 32 Q N 2.015 121.840 119.800 0.042 0.000 2.263 32 Q HA 0.462 4.787 4.340 -0.024 0.000 0.270 32 Q C -0.298 175.733 176.000 0.051 0.000 1.104 32 Q CA 0.583 56.429 55.803 0.073 0.000 0.909 32 Q CB 0.691 29.470 28.738 0.068 0.000 1.214 32 Q HN 0.537 nan 8.270 nan 0.000 0.400 33 A N 3.399 126.257 122.820 0.064 0.000 2.351 33 A HA 0.102 4.407 4.320 -0.024 0.000 0.257 33 A C 0.129 177.597 177.584 -0.193 0.000 1.087 33 A CA -0.475 51.492 52.037 -0.117 0.000 0.798 33 A CB 0.443 19.300 19.000 -0.239 0.000 1.033 33 A HN 0.645 nan 8.150 nan 0.000 0.488 34 D N 0.747 120.974 120.400 -0.288 0.000 2.277 34 D HA 0.352 4.978 4.640 -0.024 0.000 0.249 34 D C -0.705 175.367 176.300 -0.380 0.000 1.134 34 D CA 0.005 53.891 54.000 -0.190 0.000 0.863 34 D CB 0.389 41.124 40.800 -0.108 0.000 1.143 34 D HN 0.334 nan 8.370 nan 0.000 0.458 35 F N 2.239 122.202 119.950 0.021 0.000 2.683 35 F HA 0.150 4.661 4.527 -0.026 0.000 0.306 35 F C 0.631 176.442 175.800 0.018 0.000 1.102 35 F CA -0.486 57.532 58.000 0.030 0.000 1.244 35 F CB 0.623 39.637 39.000 0.024 0.000 1.029 35 F HN 0.075 nan 8.300 nan 0.000 0.545 36 V N 1.857 121.843 119.914 0.119 0.000 2.740 36 V HA 0.103 4.208 4.120 -0.024 0.000 0.303 36 V C 0.121 176.216 176.094 0.001 0.000 1.054 36 V CA -0.212 62.118 62.300 0.051 0.000 1.106 36 V CB 0.871 32.704 31.823 0.018 0.000 0.957 36 V HN 0.191 nan 8.190 nan 0.000 0.486 37 K N 4.785 125.140 120.400 -0.076 0.000 2.443 37 K HA 0.527 4.832 4.320 -0.024 0.000 0.251 37 K C -2.764 173.652 176.600 -0.306 0.000 0.972 37 K CA -1.841 54.294 56.287 -0.253 0.000 0.833 37 K CB 1.852 34.245 32.500 -0.177 0.000 1.317 37 K HN 0.398 nan 8.250 nan 0.000 0.441 38 P HA -0.092 nan 4.420 nan 0.000 0.266 38 P C 0.249 177.424 177.300 -0.208 0.000 1.195 38 P CA 0.226 63.129 63.100 -0.329 0.000 0.768 38 P CB 0.850 32.312 31.700 -0.396 0.000 0.838 39 A N 5.039 127.775 122.820 -0.141 0.000 1.894 39 A HA -0.290 4.015 4.320 -0.024 0.000 0.220 39 A C 2.269 179.794 177.584 -0.099 0.000 1.237 39 A CA 1.806 53.782 52.037 -0.101 0.000 0.660 39 A CB -1.006 17.948 19.000 -0.077 0.000 0.835 39 A HN 0.557 nan 8.150 nan 0.000 0.461 40 R N -0.866 119.572 120.500 -0.104 0.000 2.105 40 R HA -0.094 4.232 4.340 -0.024 0.000 0.239 40 R C 2.065 178.301 176.300 -0.106 0.000 1.135 40 R CA 1.578 57.620 56.100 -0.097 0.000 0.967 40 R CB -0.559 29.684 30.300 -0.094 0.000 0.861 40 R HN 0.671 nan 8.270 nan 0.000 0.442 41 I N 0.723 121.214 120.570 -0.131 0.000 2.315 41 I HA -0.228 3.927 4.170 -0.024 0.000 0.248 41 I C 1.651 177.710 176.117 -0.096 0.000 1.117 41 I CA 1.078 62.303 61.300 -0.124 0.000 1.404 41 I CB -0.287 37.616 38.000 -0.162 0.000 1.071 41 I HN 0.062 nan 8.210 nan 0.000 0.419 42 D N 1.131 121.474 120.400 -0.095 0.000 2.097 42 D HA -0.123 4.502 4.640 -0.024 0.000 0.197 42 D C 2.282 178.547 176.300 -0.059 0.000 0.984 42 D CA 1.303 55.263 54.000 -0.068 0.000 0.826 42 D CB -0.100 40.662 40.800 -0.063 0.000 0.973 42 D HN 0.301 nan 8.370 nan 0.000 0.460 43 I N 0.928 121.460 120.570 -0.063 0.000 2.099 43 I HA -0.263 3.892 4.170 -0.024 0.000 0.239 43 I C 2.673 178.756 176.117 -0.057 0.000 1.066 43 I CA 0.778 62.045 61.300 -0.055 0.000 1.324 43 I CB -0.328 37.638 38.000 -0.057 0.000 1.037 43 I HN 0.009 nan 8.210 nan 0.000 0.401 44 L N 0.828 122.009 121.223 -0.071 0.000 1.990 44 L HA -0.239 4.086 4.340 -0.024 0.000 0.213 44 L C 2.401 179.231 176.870 -0.066 0.000 1.072 44 L CA 1.725 56.518 54.840 -0.077 0.000 0.755 44 L CB -0.212 41.785 42.059 -0.103 0.000 0.889 44 L HN 0.214 nan 8.230 nan 0.000 0.432 45 L N -0.409 120.777 121.223 -0.061 0.000 2.549 45 L HA -0.151 4.174 4.340 -0.024 0.000 0.229 45 L C 1.513 178.362 176.870 -0.035 0.000 1.158 45 L CA 0.396 55.208 54.840 -0.046 0.000 0.842 45 L CB -0.612 41.426 42.059 -0.035 0.000 0.952 45 L HN 0.323 nan 8.230 nan 0.000 0.452 46 D N -0.585 119.793 120.400 -0.036 0.000 2.305 46 D HA 0.085 4.710 4.640 -0.024 0.000 0.206 46 D C 1.097 177.382 176.300 -0.025 0.000 0.974 46 D CA 0.506 54.489 54.000 -0.029 0.000 0.871 46 D CB 0.254 41.036 40.800 -0.029 0.000 0.947 46 D HN 0.179 nan 8.370 nan 0.000 0.516 47 M N 1.322 120.905 119.600 -0.028 0.000 2.227 47 M HA 0.249 4.714 4.480 -0.024 0.000 0.316 47 M C -2.043 174.246 176.300 -0.017 0.000 1.144 47 M CA -1.480 53.807 55.300 -0.021 0.000 1.121 47 M CB 0.583 33.169 32.600 -0.023 0.000 1.440 47 M HN -0.221 nan 8.290 nan 0.000 0.473 48 P HA 0.212 nan 4.420 nan 0.000 0.274 48 P C -2.591 174.708 177.300 -0.001 0.000 1.231 48 P CA -0.902 62.196 63.100 -0.003 0.000 0.790 48 P CB -0.660 31.042 31.700 0.003 0.000 0.951 49 P HA 0.055 nan 4.420 nan 0.000 0.268 49 P C -0.174 177.144 177.300 0.030 0.000 1.208 49 P CA -0.074 63.028 63.100 0.003 0.000 0.777 49 P CB 0.283 31.987 31.700 0.006 0.000 0.875 50 A N 2.703 125.554 122.820 0.051 0.000 2.520 50 A HA 0.290 4.595 4.320 -0.024 0.000 0.235 50 A C 0.998 178.646 177.584 0.106 0.000 1.065 50 A CA 0.060 52.169 52.037 0.120 0.000 0.764 50 A CB -0.632 18.524 19.000 0.260 0.000 1.002 50 A HN 0.676 nan 8.150 nan 0.000 0.502 51 S N 1.319 117.078 115.700 0.099 0.000 2.589 51 S HA 0.175 4.631 4.470 -0.024 0.000 0.265 51 S C 1.169 175.814 174.600 0.075 0.000 1.342 51 S CA 0.270 58.513 58.200 0.072 0.000 1.005 51 S CB 0.663 63.899 63.200 0.059 0.000 0.909 51 S HN 0.864 nan 8.310 nan 0.000 0.555 52 R N 1.175 121.706 120.500 0.053 0.000 2.096 52 R HA -0.158 4.167 4.340 -0.024 0.000 0.240 52 R C 1.451 177.776 176.300 0.042 0.000 1.139 52 R CA 2.461 58.588 56.100 0.046 0.000 0.952 52 R CB -1.267 29.053 30.300 0.032 0.000 0.854 52 R HN 0.834 nan 8.270 nan 0.000 0.436 53 D N 0.081 120.501 120.400 0.034 0.000 2.149 53 D HA -0.183 4.443 4.640 -0.024 0.000 0.198 53 D C 1.925 178.235 176.300 0.017 0.000 0.990 53 D CA 1.306 55.317 54.000 0.018 0.000 0.839 53 D CB -0.115 40.693 40.800 0.013 0.000 0.948 53 D HN 0.293 nan 8.370 nan 0.000 0.460 54 L N 0.588 121.847 121.223 0.060 0.000 2.109 54 L HA -0.176 4.150 4.340 -0.024 0.000 0.207 54 L C 2.510 179.456 176.870 0.127 0.000 1.086 54 L CA 0.973 55.874 54.840 0.102 0.000 0.760 54 L CB -0.083 42.094 42.059 0.198 0.000 0.910 54 L HN 0.010 nan 8.230 nan 0.000 0.437 55 Q N -0.352 119.528 119.800 0.133 0.000 2.050 55 Q HA -0.223 4.102 4.340 -0.024 0.000 0.202 55 Q C 2.263 178.281 176.000 0.029 0.000 0.980 55 Q CA 1.347 57.225 55.803 0.125 0.000 0.840 55 Q CB -0.137 28.662 28.738 0.102 0.000 0.898 55 Q HN 0.495 nan 8.270 nan 0.000 0.424 56 L N 0.878 122.104 121.223 0.005 0.000 2.083 56 L HA -0.193 4.133 4.340 -0.024 0.000 0.209 56 L C 2.581 179.399 176.870 -0.086 0.000 1.083 56 L CA 1.137 55.962 54.840 -0.026 0.000 0.752 56 L CB -0.420 41.632 42.059 -0.011 0.000 0.899 56 L HN 0.204 nan 8.230 nan 0.000 0.433 57 K N -0.595 119.720 120.400 -0.141 0.000 2.147 57 K HA -0.179 4.126 4.320 -0.024 0.000 0.205 57 K C 1.331 177.650 176.600 -0.469 0.000 1.049 57 K CA 1.212 57.321 56.287 -0.298 0.000 0.936 57 K CB 0.050 32.320 32.500 -0.383 0.000 0.722 57 K HN 0.461 nan 8.250 nan 0.000 0.446 58 H N 0.122 119.029 119.070 -0.272 0.000 2.505 58 H HA 0.105 4.647 4.556 -0.024 0.000 0.286 58 H C 0.520 175.661 175.328 -0.312 0.000 1.072 58 H CA 0.102 55.932 56.048 -0.364 0.000 1.141 58 H CB 0.445 29.821 29.762 -0.644 0.000 1.550 58 H HN 0.220 nan 8.280 nan 0.000 0.547 59 S N -0.531 115.080 115.700 -0.149 0.000 2.652 59 S HA 0.099 4.555 4.470 -0.024 0.000 0.267 59 S C 0.185 174.711 174.600 -0.122 0.000 1.201 59 S CA -0.872 57.201 58.200 -0.212 0.000 0.996 59 S CB 0.690 63.833 63.200 -0.095 0.000 1.054 59 S HN 0.288 nan 8.310 nan 0.000 0.561 60 W N 1.270 122.592 121.300 0.036 0.000 2.257 60 W HA 0.173 4.818 4.660 -0.026 0.000 0.337 60 W C 0.940 177.466 176.519 0.011 0.000 1.321 60 W CA -0.256 57.111 57.345 0.036 0.000 1.267 60 W CB 0.180 29.698 29.460 0.098 0.000 1.187 60 W HN 0.587 nan 8.180 nan 0.000 0.565 61 N N 1.800 120.663 118.700 0.272 0.000 2.414 61 N HA 0.020 4.745 4.740 -0.024 0.000 0.256 61 N C 0.890 176.456 175.510 0.095 0.000 1.029 61 N CA 0.013 53.143 53.050 0.133 0.000 0.948 61 N CB 1.264 39.801 38.487 0.084 0.000 1.102 61 N HN 0.395 nan 8.380 nan 0.000 0.496 62 S N 2.397 118.149 115.700 0.087 0.000 2.515 62 S HA 0.020 4.475 4.470 -0.024 0.000 0.231 62 S C 0.814 175.433 174.600 0.032 0.000 0.987 62 S CA 0.577 58.815 58.200 0.064 0.000 0.936 62 S CB 0.074 63.324 63.200 0.084 0.000 0.766 62 S HN 0.524 nan 8.310 nan 0.000 0.528 63 E N 0.990 121.204 120.200 0.024 0.000 2.479 63 E HA 0.179 4.514 4.350 -0.024 0.000 0.193 63 E C -0.428 176.163 176.600 -0.014 0.000 1.049 63 E CA 0.239 56.643 56.400 0.006 0.000 0.870 63 E CB 0.170 29.874 29.700 0.007 0.000 0.944 63 E HN 0.507 nan 8.360 nan 0.000 0.492 64 D N 0.738 121.126 120.400 -0.021 0.000 2.656 64 D HA 0.116 4.742 4.640 -0.024 0.000 0.303 64 D C -0.631 175.626 176.300 -0.071 0.000 1.199 64 D CA -0.250 53.718 54.000 -0.053 0.000 0.797 64 D CB 0.117 40.874 40.800 -0.071 0.000 1.170 64 D HN 0.005 nan 8.370 nan 0.000 0.509 65 R N -0.936 119.517 120.500 -0.079 0.000 2.781 65 R HA 0.666 4.992 4.340 -0.024 0.000 0.269 65 R C -0.806 175.432 176.300 -0.105 0.000 1.025 65 R CA -0.938 55.085 56.100 -0.129 0.000 0.914 65 R CB 0.848 31.056 30.300 -0.154 0.000 1.236 65 R HN 0.003 nan 8.270 nan 0.000 0.465 66 S N 0.630 116.251 115.700 -0.132 0.000 2.549 66 S HA 0.146 4.601 4.470 -0.024 0.000 0.279 66 S C 1.170 175.729 174.600 -0.069 0.000 1.321 66 S CA -0.791 57.359 58.200 -0.083 0.000 1.054 66 S CB 0.346 63.512 63.200 -0.056 0.000 0.899 66 S HN 0.616 nan 8.310 nan 0.000 0.497 67 L N 4.425 125.613 121.223 -0.059 0.000 2.353 67 L HA -0.097 4.228 4.340 -0.024 0.000 0.220 67 L C 1.767 178.682 176.870 0.074 0.000 1.133 67 L CA 1.053 55.889 54.840 -0.007 0.000 0.798 67 L CB -0.578 41.459 42.059 -0.037 0.000 0.922 67 L HN 0.737 nan 8.230 nan 0.000 0.445 68 N N -0.641 118.090 118.700 0.051 0.000 2.461 68 N HA 0.141 4.866 4.740 -0.024 0.000 0.188 68 N C 0.168 175.768 175.510 0.150 0.000 1.134 68 N CA 0.083 53.234 53.050 0.168 0.000 0.878 68 N CB 0.458 39.005 38.487 0.101 0.000 0.972 68 N HN 0.248 nan 8.380 nan 0.000 0.456 69 I N 0.597 121.181 120.570 0.024 0.000 2.603 69 I HA 0.389 4.545 4.170 -0.024 0.000 0.300 69 I C -1.163 174.963 176.117 0.014 0.000 1.017 69 I CA -1.165 60.068 61.300 -0.112 0.000 1.098 69 I CB 1.522 39.295 38.000 -0.378 0.000 1.279 69 I HN -0.113 nan 8.210 nan 0.000 0.437 70 F N 3.388 123.286 119.950 -0.087 0.000 2.591 70 F HA 0.668 5.180 4.527 -0.023 0.000 0.309 70 F C -1.301 174.536 175.800 0.061 0.000 1.098 70 F CA -1.125 56.862 58.000 -0.021 0.000 0.937 70 F CB 0.658 39.649 39.000 -0.016 0.000 1.250 70 F HN -0.020 nan 8.300 nan 0.000 0.447 71 V N 3.552 123.574 119.914 0.181 0.000 2.508 71 V HA 0.150 4.256 4.120 -0.024 0.000 0.281 71 V C 0.292 176.535 176.094 0.248 0.000 1.041 71 V CA -0.796 61.606 62.300 0.169 0.000 1.016 71 V CB 0.793 32.737 31.823 0.201 0.000 0.984 71 V HN 0.720 nan 8.190 nan 0.000 0.478 72 K N 4.312 124.808 120.400 0.160 0.000 2.453 72 K HA -0.010 4.295 4.320 -0.024 0.000 0.280 72 K C 0.870 177.582 176.600 0.187 0.000 1.045 72 K CA -0.069 56.342 56.287 0.207 0.000 1.059 72 K CB 0.653 33.228 32.500 0.125 0.000 0.901 72 K HN 0.630 nan 8.250 nan 0.000 0.475 73 E N 1.767 122.081 120.200 0.190 0.000 2.130 73 E HA -0.227 4.109 4.350 -0.024 0.000 0.196 73 E C 0.888 177.544 176.600 0.094 0.000 0.998 73 E CA 1.694 58.168 56.400 0.124 0.000 0.806 73 E CB -0.082 29.674 29.700 0.093 0.000 0.738 73 E HN 0.645 nan 8.360 nan 0.000 0.459 74 D N -0.385 120.071 120.400 0.092 0.000 2.342 74 D HA 0.028 4.654 4.640 -0.024 0.000 0.221 74 D C -0.265 176.079 176.300 0.073 0.000 1.101 74 D CA 0.075 54.118 54.000 0.072 0.000 0.837 74 D CB 0.216 41.053 40.800 0.062 0.000 0.938 74 D HN -0.001 nan 8.370 nan 0.000 0.508 75 D N 0.723 121.177 120.400 0.089 0.000 2.491 75 D HA 0.002 4.628 4.640 -0.024 0.000 0.232 75 D C 0.635 177.003 176.300 0.114 0.000 1.334 75 D CA -0.317 53.736 54.000 0.089 0.000 0.909 75 D CB 0.803 41.656 40.800 0.087 0.000 1.513 75 D HN -0.322 nan 8.370 nan 0.000 0.514 76 K N 1.657 122.120 120.400 0.104 0.000 2.519 76 K HA 0.045 4.351 4.320 -0.024 0.000 0.196 76 K C 1.568 178.260 176.600 0.153 0.000 1.041 76 K CA 0.357 56.720 56.287 0.126 0.000 0.954 76 K CB 0.370 32.923 32.500 0.088 0.000 0.774 76 K HN 0.537 nan 8.250 nan 0.000 0.480 77 L N 0.326 121.625 121.223 0.127 0.000 2.529 77 L HA 0.035 4.361 4.340 -0.024 0.000 0.223 77 L C 0.356 177.372 176.870 0.244 0.000 1.113 77 L CA 0.381 55.282 54.840 0.101 0.000 0.861 77 L CB 0.053 42.140 42.059 0.047 0.000 1.012 77 L HN -0.073 nan 8.230 nan 0.000 0.461 78 T N 0.786 115.502 114.554 0.270 0.000 2.829 78 T HA 0.489 4.824 4.350 -0.024 0.000 0.280 78 T C -0.602 174.206 174.700 0.180 0.000 0.999 78 T CA -0.362 61.873 62.100 0.224 0.000 0.983 78 T CB 1.656 70.575 68.868 0.085 0.000 0.968 78 T HN 0.016 nan 8.240 nan 0.000 0.446 79 F N 0.784 120.699 119.950 -0.057 0.000 2.523 79 F HA 0.814 5.327 4.527 -0.024 0.000 0.329 79 F C -0.532 175.025 175.800 -0.405 0.000 1.061 79 F CA -1.455 56.347 58.000 -0.330 0.000 0.967 79 F CB 0.995 39.618 39.000 -0.629 0.000 1.218 79 F HN 0.629 nan 8.300 nan 0.000 0.480 80 H N 1.092 119.896 119.070 -0.443 0.000 2.538 80 H HA 0.515 5.057 4.556 -0.024 0.000 0.353 80 H C -1.155 173.897 175.328 -0.460 0.000 1.109 80 H CA -0.957 54.726 56.048 -0.609 0.000 1.192 80 H CB 1.463 30.561 29.762 -1.106 0.000 1.555 80 H HN 0.864 nan 8.280 nan 0.000 0.518 81 R N 3.803 124.049 120.500 -0.424 0.000 2.295 81 R HA 0.223 4.548 4.340 -0.024 0.000 0.324 81 R C -0.614 175.589 176.300 -0.161 0.000 0.968 81 R CA -0.716 55.264 56.100 -0.199 0.000 0.837 81 R CB 0.306 30.567 30.300 -0.065 0.000 1.133 81 R HN 0.712 nan 8.270 nan 0.000 0.450 82 H N 4.355 123.485 119.070 0.100 0.000 2.852 82 H HA 0.032 4.573 4.556 -0.024 0.000 0.362 82 H C -1.738 173.509 175.328 -0.134 0.000 1.122 82 H CA -1.434 54.645 56.048 0.052 0.000 1.419 82 H CB 0.939 30.767 29.762 0.110 0.000 1.401 82 H HN 0.483 nan 8.280 nan 0.000 0.609 83 P HA -0.002 nan 4.420 nan 0.000 0.237 83 P C -0.230 177.044 177.300 -0.043 0.000 1.723 83 P CA -0.037 62.948 63.100 -0.191 0.000 0.882 83 P CB -0.472 31.052 31.700 -0.292 0.000 1.810 84 V N 1.056 120.988 119.914 0.030 0.000 2.521 84 V HA 0.212 4.317 4.120 -0.024 0.000 0.286 84 V C 1.275 177.429 176.094 0.099 0.000 1.034 84 V CA -0.401 61.935 62.300 0.059 0.000 1.045 84 V CB 0.187 32.060 31.823 0.083 0.000 0.974 84 V HN 0.320 nan 8.190 nan 0.000 0.480 85 A N 4.922 127.788 122.820 0.076 0.000 2.386 85 A HA 0.411 4.717 4.320 -0.024 0.000 0.248 85 A C 0.761 178.350 177.584 0.008 0.000 1.082 85 A CA -0.299 51.802 52.037 0.107 0.000 0.789 85 A CB 0.083 19.112 19.000 0.047 0.000 1.025 85 A HN 0.936 nan 8.150 nan 0.000 0.490 86 Q N -0.625 119.035 119.800 -0.235 0.000 2.423 86 Q HA -0.159 4.167 4.340 -0.024 0.000 0.332 86 Q C -0.118 175.673 176.000 -0.348 0.000 1.355 86 Q CA 1.474 56.827 55.803 -0.749 0.000 0.947 86 Q CB -1.803 26.680 28.738 -0.425 0.000 1.189 86 Q HN 0.866 nan 8.270 nan 0.000 0.418 87 S N -0.603 115.068 115.700 -0.047 0.000 2.575 87 S HA 0.591 5.046 4.470 -0.024 0.000 0.278 87 S C -0.699 174.021 174.600 0.200 0.000 1.139 87 S CA -0.320 57.941 58.200 0.101 0.000 0.954 87 S CB 1.720 65.056 63.200 0.227 0.000 1.054 87 S HN 0.147 nan 8.310 nan 0.000 0.483 88 T N 4.356 118.927 114.554 0.028 0.000 2.779 88 T HA 0.549 4.885 4.350 -0.024 0.000 0.280 88 T C -1.413 173.313 174.700 0.043 0.000 0.987 88 T CA -0.543 61.594 62.100 0.062 0.000 0.966 88 T CB 0.942 69.800 68.868 -0.017 0.000 0.933 88 T HN 0.635 nan 8.240 nan 0.000 0.442 89 D N 1.229 121.683 120.400 0.089 0.000 2.619 89 D HA 0.646 5.272 4.640 -0.024 0.000 0.241 89 D C -0.729 175.533 176.300 -0.063 0.000 1.087 89 D CA -0.357 53.672 54.000 0.049 0.000 0.851 89 D CB 1.227 42.053 40.800 0.044 0.000 1.474 89 D HN 0.493 nan 8.370 nan 0.000 0.478 90 C N 1.411 120.640 119.300 -0.118 0.000 2.971 90 C HA 0.795 5.240 4.460 -0.024 0.000 0.310 90 C C -0.699 174.087 174.990 -0.339 0.000 1.285 90 C CA -0.817 58.078 59.018 -0.205 0.000 1.593 90 C CB 1.174 28.875 27.740 -0.065 0.000 2.076 90 C HN 0.702 nan 8.230 nan 0.000 0.472 91 I N 0.788 121.095 120.570 -0.438 0.000 2.722 91 I HA 0.486 4.642 4.170 -0.024 0.000 0.292 91 I C -0.819 175.206 176.117 -0.152 0.000 1.267 91 I CA -0.318 60.734 61.300 -0.414 0.000 1.036 91 I CB 1.304 38.828 38.000 -0.792 0.000 1.281 91 I HN 0.719 nan 8.210 nan 0.000 0.423 92 R N 3.599 124.104 120.500 0.008 0.000 2.573 92 R HA 0.588 4.913 4.340 -0.024 0.000 0.272 92 R C 0.100 176.588 176.300 0.314 0.000 1.009 92 R CA -0.505 55.693 56.100 0.163 0.000 1.059 92 R CB 1.638 31.924 30.300 -0.024 0.000 1.112 92 R HN 0.803 nan 8.270 nan 0.000 0.517 93 G N 0.574 109.561 108.800 0.311 0.000 2.606 93 G HA2 0.022 3.967 3.960 -0.024 0.000 0.252 93 G HA3 0.022 3.967 3.960 -0.024 0.000 0.252 93 G C 0.235 175.238 174.900 0.171 0.000 1.206 93 G CA -0.378 44.816 45.100 0.157 0.000 0.861 93 G HN 0.569 nan 8.290 nan 0.000 0.561 94 K N -1.035 119.403 120.400 0.064 0.000 2.217 94 K HA 0.025 4.330 4.320 -0.024 0.000 0.202 94 K C 0.409 177.049 176.600 0.066 0.000 1.051 94 K CA 0.542 56.861 56.287 0.053 0.000 0.952 94 K CB 0.107 32.582 32.500 -0.041 0.000 0.736 94 K HN 0.184 nan 8.250 nan 0.000 0.453 95 V N 1.274 121.171 119.914 -0.029 0.000 2.417 95 V HA 0.328 4.434 4.120 -0.024 0.000 0.291 95 V C 0.226 176.082 176.094 -0.398 0.000 1.024 95 V CA -1.117 61.091 62.300 -0.152 0.000 0.861 95 V CB 1.404 33.096 31.823 -0.219 0.000 0.985 95 V HN 0.204 nan 8.190 nan 0.000 0.436 96 G N 4.906 113.260 108.800 -0.743 0.000 2.353 96 G HA2 0.598 4.543 3.960 -0.024 0.000 0.284 96 G HA3 0.598 4.543 3.960 -0.024 0.000 0.284 96 G C -0.670 173.889 174.900 -0.569 0.000 1.172 96 G CA -0.459 43.858 45.100 -1.305 0.000 0.854 96 G HN 0.610 nan 8.290 nan 0.000 0.485 97 L N 1.981 122.933 121.223 -0.451 0.000 2.307 97 L HA 0.484 4.810 4.340 -0.024 0.000 0.282 97 L C 1.367 178.143 176.870 -0.157 0.000 1.051 97 L CA -0.602 54.063 54.840 -0.292 0.000 0.804 97 L CB 2.079 43.936 42.059 -0.337 0.000 1.197 97 L HN 0.747 nan 8.230 nan 0.000 0.431 98 T N -1.892 112.616 114.554 -0.077 0.000 2.986 98 T HA 0.220 4.556 4.350 -0.024 0.000 0.264 98 T C 0.099 174.810 174.700 0.018 0.000 0.964 98 T CA -0.277 61.805 62.100 -0.030 0.000 0.895 98 T CB 0.286 69.137 68.868 -0.027 0.000 1.163 98 T HN 0.635 nan 8.240 nan 0.000 0.517 99 K N -0.057 120.388 120.400 0.074 0.000 2.579 99 K HA 0.622 4.928 4.320 -0.024 0.000 0.284 99 K C -0.052 176.659 176.600 0.186 0.000 0.990 99 K CA -0.684 55.659 56.287 0.093 0.000 0.880 99 K CB 1.202 33.739 32.500 0.061 0.000 1.488 99 K HN 0.591 nan 8.250 nan 0.000 0.425 100 G N 0.125 108.970 108.800 0.075 0.000 2.795 100 G HA2 -0.043 3.903 3.960 -0.024 0.000 0.664 100 G HA3 -0.043 3.903 3.960 -0.024 0.000 0.664 100 G C -1.599 173.237 174.900 -0.106 0.000 1.381 100 G CA -0.345 44.730 45.100 -0.042 0.000 0.853 100 G HN 0.785 nan 8.290 nan 0.000 0.545 101 L N 1.696 122.756 121.223 -0.271 0.000 2.282 101 L HA 0.786 5.111 4.340 -0.024 0.000 0.288 101 L C 0.011 176.634 176.870 -0.412 0.000 1.033 101 L CA -0.778 53.936 54.840 -0.210 0.000 0.807 101 L CB 0.948 42.914 42.059 -0.154 0.000 1.209 101 L HN 0.722 nan 8.230 nan 0.000 0.423 102 H N 6.254 125.340 119.070 0.027 0.000 2.600 102 H HA 0.561 5.102 4.556 -0.025 0.000 0.357 102 H C -0.946 174.377 175.328 -0.010 0.000 1.106 102 H CA -0.550 55.543 56.048 0.075 0.000 1.193 102 H CB 2.238 32.188 29.762 0.312 0.000 1.594 102 H HN 0.552 nan 8.280 nan 0.000 0.526 103 I N 2.728 123.272 120.570 -0.043 0.000 2.582 103 I HA 0.256 4.411 4.170 -0.024 0.000 0.292 103 I C -1.115 174.977 176.117 -0.043 0.000 1.066 103 I CA -0.856 60.352 61.300 -0.153 0.000 1.053 103 I CB 1.995 39.885 38.000 -0.182 0.000 1.241 103 I HN 0.573 nan 8.210 nan 0.000 0.421 104 W N 4.253 125.493 121.300 -0.101 0.000 3.107 104 W HA 0.668 5.314 4.660 -0.024 0.000 0.331 104 W C -1.294 175.216 176.519 -0.015 0.000 1.204 104 W CA -0.831 56.472 57.345 -0.071 0.000 1.184 104 W CB 0.701 30.168 29.460 0.012 0.000 1.421 104 W HN 0.391 nan 8.180 nan 0.000 0.544 105 E N 2.446 122.763 120.200 0.195 0.000 2.191 105 E HA 0.429 4.764 4.350 -0.024 0.000 0.278 105 E C -1.070 175.600 176.600 0.116 0.000 0.972 105 E CA -0.733 55.717 56.400 0.083 0.000 0.804 105 E CB 1.135 30.872 29.700 0.062 0.000 1.110 105 E HN 0.472 nan 8.360 nan 0.000 0.394 106 I N 4.541 125.078 120.570 -0.056 0.000 2.404 106 I HA 0.196 4.352 4.170 -0.024 0.000 0.293 106 I C -0.998 175.105 176.117 -0.024 0.000 0.992 106 I CA -0.714 60.567 61.300 -0.033 0.000 1.149 106 I CB 1.107 38.992 38.000 -0.191 0.000 1.315 106 I HN 0.587 nan 8.210 nan 0.000 0.446 107 Y N 7.211 127.513 120.300 0.005 0.000 2.345 107 Y HA 0.393 4.928 4.550 -0.026 0.000 0.331 107 Y C -1.451 174.524 175.900 0.126 0.000 0.959 107 Y CA -1.012 57.117 58.100 0.048 0.000 1.204 107 Y CB 1.016 39.496 38.460 0.035 0.000 1.135 107 Y HN 0.555 nan 8.280 nan 0.000 0.477 108 W N 10.896 131.942 121.300 -0.425 0.000 2.516 108 W HA 0.460 5.109 4.660 -0.018 0.000 0.293 108 W C -3.011 173.219 176.519 -0.481 0.000 1.006 108 W CA -3.210 53.888 57.345 -0.411 0.000 1.483 108 W CB 1.314 30.699 29.460 -0.125 0.000 1.316 108 W HN 0.508 nan 8.180 nan 0.000 0.411 109 P HA -0.088 nan 4.420 nan 0.000 0.259 109 P C 1.178 178.398 177.300 -0.133 0.000 1.163 109 P CA 1.311 64.278 63.100 -0.222 0.000 0.760 109 P CB 0.773 32.361 31.700 -0.187 0.000 0.762 110 T N 3.430 117.880 114.554 -0.173 0.000 2.665 110 T HA -0.213 4.122 4.350 -0.024 0.000 0.268 110 T C 1.368 175.866 174.700 -0.336 0.000 1.035 110 T CA 1.457 63.403 62.100 -0.257 0.000 1.151 110 T CB -0.347 68.406 68.868 -0.192 0.000 0.862 110 T HN 0.465 nan 8.240 nan 0.000 0.438 111 R N 0.938 121.265 120.500 -0.288 0.000 2.346 111 R HA 0.099 4.425 4.340 -0.024 0.000 0.199 111 R C 1.309 177.196 176.300 -0.689 0.000 1.015 111 R CA 0.485 56.357 56.100 -0.380 0.000 1.058 111 R CB 0.009 30.184 30.300 -0.210 0.000 0.921 111 R HN 0.486 nan 8.270 nan 0.000 0.475 112 Q N -0.555 118.863 119.800 -0.637 0.000 2.141 112 Q HA 0.193 4.519 4.340 -0.024 0.000 0.248 112 Q C 0.776 176.464 176.000 -0.520 0.000 0.834 112 Q CA -0.157 55.118 55.803 -0.881 0.000 1.096 112 Q CB 1.010 29.608 28.738 -0.234 0.000 1.189 112 Q HN 0.196 nan 8.270 nan 0.000 0.471 113 R N -0.459 119.659 120.500 -0.636 0.000 2.225 113 R HA 0.204 4.530 4.340 -0.024 0.000 0.194 113 R C 0.998 177.190 176.300 -0.181 0.000 0.957 113 R CA 0.612 56.453 56.100 -0.431 0.000 1.042 113 R CB 0.486 30.333 30.300 -0.755 0.000 1.004 113 R HN 0.312 nan 8.270 nan 0.000 0.509 114 G N 0.863 109.515 108.800 -0.247 0.000 2.569 114 G HA2 -0.409 3.537 3.960 -0.024 0.000 0.259 114 G HA3 -0.409 3.537 3.960 -0.024 0.000 0.259 114 G C 0.832 175.706 174.900 -0.043 0.000 1.263 114 G CA 0.509 45.688 45.100 0.132 0.000 0.928 114 G HN 0.307 nan 8.290 nan 0.000 0.572 115 T N -3.090 111.450 114.554 -0.023 0.000 2.985 115 T HA 0.207 4.542 4.350 -0.024 0.000 0.266 115 T C 0.908 175.295 174.700 -0.521 0.000 1.076 115 T CA 2.066 64.032 62.100 -0.224 0.000 1.135 115 T CB -0.068 68.723 68.868 -0.128 0.000 0.890 115 T HN 1.024 nan 8.240 nan 0.000 0.480 116 H N 0.569 119.636 119.070 -0.005 0.000 3.172 116 H HA 0.711 5.254 4.556 -0.021 0.000 0.322 116 H C -0.880 174.468 175.328 0.034 0.000 1.003 116 H CA -0.525 55.537 56.048 0.024 0.000 1.466 116 H CB 1.404 31.215 29.762 0.081 0.000 1.673 116 H HN 0.403 nan 8.280 nan 0.000 0.512 117 A N 3.260 126.068 122.820 -0.020 0.000 2.363 117 A HA 0.645 4.951 4.320 -0.024 0.000 0.296 117 A C -1.069 176.461 177.584 -0.090 0.000 1.237 117 A CA -0.619 51.308 52.037 -0.184 0.000 0.773 117 A CB 0.530 18.972 19.000 -0.930 0.000 1.153 117 A HN 0.421 nan 8.150 nan 0.000 0.473 118 V N 2.499 122.556 119.914 0.238 0.000 2.604 118 V HA 0.645 4.751 4.120 -0.024 0.000 0.305 118 V C -0.354 176.032 176.094 0.487 0.000 1.043 118 V CA -0.640 61.836 62.300 0.294 0.000 0.888 118 V CB 1.778 33.807 31.823 0.343 0.000 0.995 118 V HN 0.617 nan 8.190 nan 0.000 0.429 119 V N 2.993 123.209 119.914 0.505 0.000 2.588 119 V HA 1.017 5.123 4.120 -0.024 0.000 0.304 119 V C 0.514 177.066 176.094 0.762 0.000 1.042 119 V CA 0.578 63.297 62.300 0.699 0.000 0.877 119 V CB 1.310 33.642 31.823 0.850 0.000 0.996 119 V HN 1.189 nan 8.190 nan 0.000 0.425 120 G N 3.149 112.395 108.800 0.743 0.000 2.565 120 G HA2 0.658 4.603 3.960 -0.024 0.000 0.142 120 G HA3 0.658 4.603 3.960 -0.024 0.000 0.142 120 G C -1.062 174.210 174.900 0.620 0.000 1.181 120 G CA 0.373 45.897 45.100 0.706 0.000 1.066 120 G HN 1.461 nan 8.290 nan 0.000 0.530 121 V N -2.493 117.725 119.914 0.507 0.000 3.206 121 V HA 0.883 4.988 4.120 -0.024 0.000 0.305 121 V C -0.026 176.360 176.094 0.486 0.000 1.257 121 V CA -0.322 62.251 62.300 0.455 0.000 1.057 121 V CB 0.986 33.024 31.823 0.359 0.000 1.075 121 V HN 2.338 nan 8.190 nan 0.000 0.443 122 C N -0.670 118.902 119.300 0.453 0.000 3.295 122 C HA 0.925 5.370 4.460 -0.024 0.000 0.341 122 C C 0.326 175.585 174.990 0.449 0.000 1.418 122 C CA 0.174 59.477 59.018 0.476 0.000 1.240 122 C CB 0.872 28.788 27.740 0.292 0.000 1.562 122 C HN 1.758 nan 8.230 nan 0.000 0.457 123 T N -1.004 113.781 114.554 0.386 0.000 2.824 123 T HA 0.579 4.915 4.350 -0.024 0.000 0.277 123 T C 1.211 176.020 174.700 0.182 0.000 0.975 123 T CA 0.233 62.531 62.100 0.331 0.000 0.966 123 T CB 0.951 69.973 68.868 0.258 0.000 1.054 123 T HN 2.042 nan 8.240 nan 0.000 0.533 124 A N -0.028 122.867 122.820 0.125 0.000 2.172 124 A HA 0.029 4.334 4.320 -0.024 0.000 0.216 124 A C 1.731 179.276 177.584 -0.064 0.000 1.154 124 A CA 0.953 52.913 52.037 -0.129 0.000 0.701 124 A CB -0.702 18.257 19.000 -0.068 0.000 0.789 124 A HN 0.851 nan 8.150 nan 0.000 0.465 125 D N 0.234 120.642 120.400 0.013 0.000 2.348 125 D HA 0.220 4.845 4.640 -0.024 0.000 0.211 125 D C 0.951 177.250 176.300 -0.002 0.000 0.998 125 D CA 0.718 54.721 54.000 0.005 0.000 0.873 125 D CB -0.183 40.632 40.800 0.025 0.000 0.925 125 D HN 0.410 nan 8.370 nan 0.000 0.524 126 A N 2.963 125.788 122.820 0.008 0.000 2.540 126 A HA 0.224 4.529 4.320 -0.024 0.000 0.239 126 A C -1.968 175.609 177.584 -0.011 0.000 1.061 126 A CA -0.731 51.308 52.037 0.003 0.000 0.758 126 A CB -0.136 18.885 19.000 0.035 0.000 0.991 126 A HN -0.036 nan 8.150 nan 0.000 0.502 127 P HA 0.120 nan 4.420 nan 0.000 0.271 127 P C -0.070 177.228 177.300 -0.003 0.000 1.216 127 P CA -0.247 62.847 63.100 -0.010 0.000 0.776 127 P CB 0.819 32.510 31.700 -0.016 0.000 0.881 128 L N 1.107 122.334 121.223 0.006 0.000 2.607 128 L HA 0.214 4.539 4.340 -0.024 0.000 0.228 128 L C 1.059 177.969 176.870 0.066 0.000 1.123 128 L CA 0.811 55.654 54.840 0.004 0.000 0.890 128 L CB -1.254 40.788 42.059 -0.028 0.000 1.103 128 L HN 0.603 nan 8.230 nan 0.000 0.468 129 H N -0.919 118.125 119.070 -0.042 0.000 3.046 129 H HA 0.596 5.138 4.556 -0.024 0.000 0.361 129 H C -1.331 173.978 175.328 -0.032 0.000 1.235 129 H CA -0.087 55.940 56.048 -0.035 0.000 1.146 129 H CB 2.284 32.024 29.762 -0.036 0.000 1.859 129 H HN -0.022 nan 8.280 nan 0.000 0.548 130 S N 2.151 117.293 115.700 -0.931 0.000 2.570 130 S HA 0.459 4.915 4.470 -0.024 0.000 0.270 130 S C -1.346 172.808 174.600 -0.744 0.000 1.149 130 S CA -0.836 57.001 58.200 -0.606 0.000 0.837 130 S CB 1.675 64.700 63.200 -0.292 0.000 1.124 130 S HN 0.320 nan 8.310 nan 0.000 0.465 131 V N 2.040 121.738 119.914 -0.359 0.000 2.607 131 V HA 0.774 4.880 4.120 -0.024 0.000 0.289 131 V C 1.228 177.181 176.094 -0.234 0.000 1.053 131 V CA 1.163 63.329 62.300 -0.225 0.000 0.996 131 V CB 0.241 32.001 31.823 -0.106 0.000 0.995 131 V HN 1.866 nan 8.190 nan 0.000 0.476 132 G N 3.869 112.499 108.800 -0.284 0.000 2.757 132 G HA2 -0.207 3.738 3.960 -0.024 0.000 0.638 132 G HA3 -0.207 3.738 3.960 -0.024 0.000 0.638 132 G C -1.025 173.675 174.900 -0.333 0.000 1.344 132 G CA -0.577 44.294 45.100 -0.382 0.000 0.855 132 G HN 0.664 nan 8.290 nan 0.000 0.537 133 Y N 1.865 122.084 120.300 -0.136 0.000 2.331 133 Y HA 0.653 5.190 4.550 -0.022 0.000 0.338 133 Y C 0.891 176.450 175.900 -0.568 0.000 0.976 133 Y CA -0.257 57.712 58.100 -0.219 0.000 1.137 133 Y CB 1.703 40.133 38.460 -0.051 0.000 1.172 133 Y HN 0.890 nan 8.280 nan 0.000 0.478 134 Q N 0.191 119.687 119.800 -0.507 0.000 2.804 134 Q HA 0.257 4.583 4.340 -0.024 0.000 0.302 134 Q C -1.544 174.298 176.000 -0.263 0.000 0.885 134 Q CA -1.012 54.358 55.803 -0.721 0.000 0.759 134 Q CB 1.159 29.701 28.738 -0.326 0.000 1.465 134 Q HN 0.475 nan 8.270 nan 0.000 0.432 135 S N 1.641 117.312 115.700 -0.049 0.000 3.900 135 S HA 0.077 4.532 4.470 -0.024 0.000 0.248 135 S C 1.137 175.758 174.600 0.035 0.000 1.310 135 S CA -0.305 57.965 58.200 0.116 0.000 0.915 135 S CB -0.513 62.800 63.200 0.188 0.000 1.588 135 S HN 0.467 nan 8.310 nan 0.000 0.472 136 L N 4.196 125.439 121.223 0.034 0.000 2.012 136 L HA -0.017 4.309 4.340 -0.024 0.000 0.210 136 L C 0.799 177.702 176.870 0.054 0.000 1.073 136 L CA 1.701 56.546 54.840 0.008 0.000 0.748 136 L CB -0.350 41.709 42.059 -0.000 0.000 0.891 136 L HN 0.344 nan 8.230 nan 0.000 0.431 137 V N 1.125 121.122 119.914 0.138 0.000 2.529 137 V HA 0.399 4.504 4.120 -0.024 0.000 0.292 137 V C 1.387 177.607 176.094 0.210 0.000 1.028 137 V CA 0.696 63.107 62.300 0.185 0.000 1.074 137 V CB 0.008 31.998 31.823 0.279 0.000 0.958 137 V HN 0.714 nan 8.190 nan 0.000 0.481 138 G N 4.105 112.987 108.800 0.137 0.000 2.175 138 G HA2 -0.290 3.655 3.960 -0.024 0.000 0.244 138 G HA3 -0.290 3.655 3.960 -0.024 0.000 0.244 138 G C 1.042 175.957 174.900 0.024 0.000 0.982 138 G CA 0.757 45.946 45.100 0.149 0.000 0.641 138 G HN 1.078 nan 8.290 nan 0.000 0.527 139 S N -0.525 115.150 115.700 -0.042 0.000 2.461 139 S HA 0.316 4.772 4.470 -0.024 0.000 0.228 139 S C 1.229 175.742 174.600 -0.145 0.000 1.005 139 S CA 1.783 59.916 58.200 -0.112 0.000 0.942 139 S CB -0.078 63.060 63.200 -0.103 0.000 0.776 139 S HN 1.836 nan 8.310 nan 0.000 0.514 140 T N -0.676 113.776 114.554 -0.170 0.000 2.858 140 T HA 0.481 4.816 4.350 -0.024 0.000 0.285 140 T C 0.501 174.990 174.700 -0.352 0.000 1.052 140 T CA -0.351 61.622 62.100 -0.211 0.000 1.009 140 T CB 1.523 70.305 68.868 -0.144 0.000 1.241 140 T HN 0.102 nan 8.240 nan 0.000 0.542 141 E N 0.071 120.063 120.200 -0.347 0.000 2.516 141 E HA -0.101 4.234 4.350 -0.024 0.000 0.199 141 E C 0.995 177.402 176.600 -0.321 0.000 1.069 141 E CA 0.645 56.785 56.400 -0.434 0.000 0.876 141 E CB -0.212 29.354 29.700 -0.224 0.000 0.843 141 E HN 0.600 nan 8.360 nan 0.000 0.530 142 Q N 0.780 120.421 119.800 -0.266 0.000 2.392 142 Q HA 0.117 4.443 4.340 -0.024 0.000 0.203 142 Q C 0.606 176.476 176.000 -0.217 0.000 0.917 142 Q CA 0.463 56.167 55.803 -0.166 0.000 0.939 142 Q CB 0.605 29.318 28.738 -0.042 0.000 1.063 142 Q HN 0.385 nan 8.270 nan 0.000 0.516 143 S N -1.449 113.995 115.700 -0.428 0.000 2.618 143 S HA 0.679 5.134 4.470 -0.024 0.000 0.277 143 S C -1.437 172.923 174.600 -0.400 0.000 1.138 143 S CA -0.882 57.212 58.200 -0.177 0.000 0.844 143 S CB 1.721 64.949 63.200 0.047 0.000 1.127 143 S HN 0.238 nan 8.310 nan 0.000 0.474 144 W N 0.480 121.757 121.300 -0.037 0.000 2.900 144 W HA 0.620 5.265 4.660 -0.026 0.000 0.336 144 W C -0.081 176.409 176.519 -0.048 0.000 1.064 144 W CA -0.911 56.202 57.345 -0.386 0.000 1.237 144 W CB 2.280 31.117 29.460 -1.038 0.000 1.391 144 W HN 1.202 nan 8.180 nan 0.000 0.468 145 G N 1.278 110.319 108.800 0.401 0.000 2.690 145 G HA2 0.527 4.473 3.960 -0.024 0.000 0.291 145 G HA3 0.527 4.473 3.960 -0.024 0.000 0.291 145 G C -2.732 172.581 174.900 0.688 0.000 1.403 145 G CA -0.653 44.805 45.100 0.597 0.000 0.864 145 G HN 0.319 nan 8.290 nan 0.000 0.480 146 W N 2.263 123.746 121.300 0.304 0.000 2.362 146 W HA 0.510 5.156 4.660 -0.023 0.000 0.316 146 W C -0.782 175.724 176.519 -0.022 0.000 1.024 146 W CA -1.755 55.581 57.345 -0.014 0.000 1.270 146 W CB 1.465 30.654 29.460 -0.452 0.000 1.273 146 W HN 0.411 nan 8.180 nan 0.000 0.424 147 D N 5.842 126.216 120.400 -0.044 0.000 2.338 147 D HA 0.003 4.628 4.640 -0.024 0.000 0.255 147 D C 1.221 177.179 176.300 -0.569 0.000 1.237 147 D CA 0.182 54.087 54.000 -0.159 0.000 0.883 147 D CB 0.994 41.811 40.800 0.029 0.000 1.087 147 D HN 0.637 nan 8.370 nan 0.000 0.485 148 L N 3.130 123.936 121.223 -0.696 0.000 2.362 148 L HA 0.009 4.334 4.340 -0.024 0.000 0.219 148 L C 2.275 178.794 176.870 -0.584 0.000 1.134 148 L CA 0.861 55.159 54.840 -0.903 0.000 0.807 148 L CB -0.165 41.399 42.059 -0.825 0.000 0.927 148 L HN 0.438 nan 8.230 nan 0.000 0.447 149 G N -0.075 108.477 108.800 -0.414 0.000 2.459 149 G HA2 -0.073 3.872 3.960 -0.024 0.000 0.213 149 G HA3 -0.073 3.872 3.960 -0.024 0.000 0.213 149 G C 1.722 176.500 174.900 -0.203 0.000 1.155 149 G CA -0.135 44.784 45.100 -0.301 0.000 0.811 149 G HN 0.261 nan 8.290 nan 0.000 0.534 150 R N -0.173 120.230 120.500 -0.162 0.000 2.312 150 R HA 0.128 4.453 4.340 -0.024 0.000 0.205 150 R C 0.169 176.439 176.300 -0.049 0.000 0.904 150 R CA 0.026 56.082 56.100 -0.074 0.000 1.052 150 R CB 0.181 30.482 30.300 0.002 0.000 1.014 150 R HN 0.092 nan 8.270 nan 0.000 0.503 151 N N 1.642 120.291 118.700 -0.084 0.000 2.725 151 N HA -0.180 4.546 4.740 -0.024 0.000 0.251 151 N C -1.167 174.452 175.510 0.183 0.000 1.031 151 N CA 1.250 54.381 53.050 0.134 0.000 0.720 151 N CB -0.865 37.712 38.487 0.150 0.000 0.930 151 N HN 0.299 nan 8.380 nan 0.000 0.543 152 K N -0.108 120.331 120.400 0.066 0.000 2.422 152 K HA 0.458 4.763 4.320 -0.024 0.000 0.251 152 K C -0.693 175.770 176.600 -0.228 0.000 0.933 152 K CA -0.964 55.246 56.287 -0.128 0.000 0.798 152 K CB 1.707 33.997 32.500 -0.350 0.000 1.238 152 K HN -0.150 nan 8.250 nan 0.000 0.428 153 L N 3.006 124.084 121.223 -0.242 0.000 2.292 153 L HA 0.409 4.735 4.340 -0.024 0.000 0.284 153 L C -0.762 176.111 176.870 0.005 0.000 1.065 153 L CA -0.152 54.617 54.840 -0.117 0.000 0.806 153 L CB -0.022 41.761 42.059 -0.459 0.000 1.175 153 L HN 0.517 nan 8.230 nan 0.000 0.431 154 Y N 2.220 122.831 120.300 0.518 0.000 2.409 154 Y HA 0.555 5.091 4.550 -0.025 0.000 0.343 154 Y C -0.346 175.785 175.900 0.386 0.000 0.973 154 Y CA -0.918 57.403 58.100 0.369 0.000 1.064 154 Y CB 2.075 40.675 38.460 0.233 0.000 1.207 154 Y HN 0.618 nan 8.280 nan 0.000 0.452 155 H N 2.193 121.440 119.070 0.295 0.000 3.137 155 H HA 0.197 4.738 4.556 -0.025 0.000 0.336 155 H C -0.819 174.474 175.328 -0.058 0.000 1.055 155 H CA -1.278 54.727 56.048 -0.071 0.000 1.349 155 H CB 1.246 30.942 29.762 -0.109 0.000 1.939 155 H HN 0.627 nan 8.280 nan 0.000 0.487 156 D N 2.754 122.763 120.400 -0.652 0.000 2.708 156 D HA -0.217 4.409 4.640 -0.024 0.000 0.236 156 D C 0.929 177.103 176.300 -0.209 0.000 1.146 156 D CA 1.329 55.039 54.000 -0.483 0.000 0.662 156 D CB -0.913 39.523 40.800 -0.606 0.000 1.059 156 D HN 0.501 nan 8.370 nan 0.000 0.428 157 S N -0.195 115.426 115.700 -0.133 0.000 2.400 157 S HA -0.323 4.132 4.470 -0.024 0.000 0.234 157 S C 1.833 176.374 174.600 -0.098 0.000 1.049 157 S CA 2.103 60.247 58.200 -0.093 0.000 1.039 157 S CB -0.111 62.969 63.200 -0.199 0.000 0.856 157 S HN 0.608 nan 8.310 nan 0.000 0.465 158 K N 0.303 120.636 120.400 -0.112 0.000 2.103 158 K HA -0.128 4.177 4.320 -0.024 0.000 0.207 158 K C 1.407 177.969 176.600 -0.063 0.000 1.048 158 K CA 1.750 57.984 56.287 -0.088 0.000 0.930 158 K CB -0.187 32.259 32.500 -0.090 0.000 0.716 158 K HN 0.413 nan 8.250 nan 0.000 0.444 159 N N -0.666 117.994 118.700 -0.066 0.000 2.368 159 N HA 0.045 4.771 4.740 -0.024 0.000 0.178 159 N C -0.116 175.385 175.510 -0.014 0.000 1.076 159 N CA 0.230 53.255 53.050 -0.041 0.000 0.889 159 N CB 0.483 38.940 38.487 -0.050 0.000 1.040 159 N HN 0.121 nan 8.380 nan 0.000 0.463 160 C N 1.397 120.694 119.300 -0.006 0.000 2.411 160 C HA 0.785 5.231 4.460 -0.024 0.000 0.330 160 C C 0.749 175.794 174.990 0.091 0.000 1.224 160 C CA -1.552 57.494 59.018 0.047 0.000 1.770 160 C CB 0.913 28.694 27.740 0.069 0.000 2.297 160 C HN 0.298 nan 8.230 nan 0.000 0.507 161 A N 1.939 124.821 122.820 0.104 0.000 2.371 161 A HA 0.611 4.916 4.320 -0.024 0.000 0.257 161 A C 0.736 178.441 177.584 0.202 0.000 1.089 161 A CA 0.285 52.402 52.037 0.133 0.000 0.794 161 A CB -0.057 18.999 19.000 0.095 0.000 1.029 161 A HN 1.253 nan 8.150 nan 0.000 0.488 162 G N -0.272 108.705 108.800 0.294 0.000 2.594 162 G HA2 0.465 4.411 3.960 -0.024 0.000 0.243 162 G HA3 0.465 4.411 3.960 -0.024 0.000 0.243 162 G C -0.497 174.457 174.900 0.091 0.000 1.229 162 G CA -0.175 45.089 45.100 0.273 0.000 0.843 162 G HN 0.884 nan 8.290 nan 0.000 0.578 163 V N 0.838 120.749 119.914 -0.005 0.000 2.487 163 V HA 0.294 4.399 4.120 -0.024 0.000 0.298 163 V C 0.543 176.605 176.094 -0.053 0.000 1.028 163 V CA -0.743 61.540 62.300 -0.028 0.000 0.860 163 V CB 1.634 33.426 31.823 -0.051 0.000 0.991 163 V HN 0.845 nan 8.190 nan 0.000 0.427 164 T N 4.736 119.275 114.554 -0.024 0.000 2.946 164 T HA 0.280 4.615 4.350 -0.024 0.000 0.311 164 T C -0.798 173.908 174.700 0.009 0.000 1.063 164 T CA 0.815 62.909 62.100 -0.010 0.000 1.139 164 T CB -0.100 68.754 68.868 -0.024 0.000 0.994 164 T HN 0.661 nan 8.240 nan 0.000 0.547 165 Y N 4.323 124.528 120.300 -0.158 0.000 2.357 165 Y HA 0.342 4.877 4.550 -0.024 0.000 0.319 165 Y C -2.751 173.001 175.900 -0.247 0.000 1.225 165 Y CA -2.057 55.857 58.100 -0.311 0.000 1.095 165 Y CB 1.752 39.907 38.460 -0.507 0.000 1.302 165 Y HN 0.408 nan 8.280 nan 0.000 0.429 166 P HA 0.235 nan 4.420 nan 0.000 0.272 166 P C -0.741 176.213 177.300 -0.577 0.000 1.230 166 P CA -0.123 62.289 63.100 -1.146 0.000 0.788 166 P CB 1.047 31.985 31.700 -1.270 0.000 0.949 167 A N 3.983 126.530 122.820 -0.454 0.000 2.537 167 A HA 0.083 4.389 4.320 -0.024 0.000 0.260 167 A C 0.764 178.207 177.584 -0.236 0.000 1.082 167 A CA -0.253 51.628 52.037 -0.260 0.000 0.765 167 A CB -0.982 17.896 19.000 -0.204 0.000 1.019 167 A HN 0.698 nan 8.150 nan 0.000 0.507 168 I N 2.605 123.076 120.570 -0.165 0.000 2.752 168 I HA 0.191 4.346 4.170 -0.024 0.000 0.287 168 I C 0.283 176.339 176.117 -0.102 0.000 1.188 168 I CA 0.257 61.483 61.300 -0.123 0.000 1.427 168 I CB 0.357 38.312 38.000 -0.074 0.000 1.365 168 I HN 0.754 nan 8.210 nan 0.000 0.585 169 L N 5.805 126.975 121.223 -0.088 0.000 3.481 169 L HA 0.266 4.591 4.340 -0.024 0.000 0.338 169 L C 0.957 177.797 176.870 -0.050 0.000 1.039 169 L CA -0.147 54.650 54.840 -0.071 0.000 1.313 169 L CB -0.045 41.963 42.059 -0.085 0.000 2.046 169 L HN 0.580 nan 8.230 nan 0.000 0.609 170 K N -0.158 120.216 120.400 -0.044 0.000 3.064 170 K HA 0.456 4.761 4.320 -0.024 0.000 0.289 170 K C -0.580 176.011 176.600 -0.015 0.000 0.975 170 K CA -0.462 55.809 56.287 -0.026 0.000 1.380 170 K CB 1.504 33.991 32.500 -0.023 0.000 3.395 170 K HN -0.046 nan 8.250 nan 0.000 1.073 176 L N 6.547 127.363 121.223 -0.678 0.000 2.317 176 L HA 0.669 4.994 4.340 -0.024 0.000 0.281 176 L C -0.568 175.856 176.870 -0.744 0.000 1.024 176 L CA -1.470 53.052 54.840 -0.530 0.000 0.810 176 L CB 1.785 43.639 42.059 -0.342 0.000 1.240 176 L HN 0.339 nan 8.230 nan 0.000 0.427 177 V N 4.581 124.191 119.914 -0.506 0.000 2.432 177 V HA 0.204 4.310 4.120 -0.024 0.000 0.271 177 V C -1.486 174.449 176.094 -0.266 0.000 1.046 177 V CA -1.167 60.877 62.300 -0.427 0.000 0.945 177 V CB 0.750 32.222 31.823 -0.585 0.000 0.992 177 V HN 0.661 nan 8.190 nan 0.000 0.471 178 P HA 0.166 nan 4.420 nan 0.000 0.275 178 P C 0.262 177.635 177.300 0.122 0.000 1.270 178 P CA -0.307 62.790 63.100 -0.006 0.000 0.791 178 P CB 1.040 32.770 31.700 0.050 0.000 1.089 179 D N -0.622 119.859 120.400 0.135 0.000 2.149 179 D HA -0.099 4.527 4.640 -0.024 0.000 0.198 179 D C 0.496 176.996 176.300 0.333 0.000 0.990 179 D CA 1.739 55.851 54.000 0.186 0.000 0.839 179 D CB 0.092 41.057 40.800 0.275 0.000 0.948 179 D HN 0.429 nan 8.370 nan 0.000 0.460 180 K N -0.679 119.946 120.400 0.374 0.000 2.328 180 K HA 0.564 4.870 4.320 -0.024 0.000 0.246 180 K C -0.628 176.215 176.600 0.404 0.000 0.955 180 K CA -0.826 55.654 56.287 0.322 0.000 0.817 180 K CB 2.683 35.338 32.500 0.259 0.000 1.208 180 K HN -0.036 nan 8.250 nan 0.000 0.432 181 F N -1.502 118.598 119.950 0.250 0.000 2.842 181 F HA 0.469 4.981 4.527 -0.025 0.000 0.319 181 F C -2.082 173.868 175.800 0.250 0.000 1.159 181 F CA -1.458 56.695 58.000 0.256 0.000 0.902 181 F CB 0.718 39.911 39.000 0.321 0.000 1.311 181 F HN 0.210 nan 8.300 nan 0.000 0.453 182 L N 2.180 123.662 121.223 0.433 0.000 2.331 182 L HA 0.860 5.186 4.340 -0.024 0.000 0.275 182 L C -0.848 176.156 176.870 0.222 0.000 1.022 182 L CA -1.484 53.471 54.840 0.192 0.000 0.812 182 L CB 1.874 43.995 42.059 0.102 0.000 1.257 182 L HN 0.565 nan 8.230 nan 0.000 0.435 183 V N 1.307 121.087 119.914 -0.222 0.000 2.495 183 V HA 0.730 4.835 4.120 -0.024 0.000 0.298 183 V C -0.133 175.472 176.094 -0.815 0.000 1.031 183 V CA -0.539 61.406 62.300 -0.592 0.000 0.871 183 V CB 1.658 32.890 31.823 -0.986 0.000 0.988 183 V HN 0.843 nan 8.190 nan 0.000 0.432 184 A N 5.007 127.437 122.820 -0.651 0.000 2.340 184 A HA 0.786 5.092 4.320 -0.024 0.000 0.297 184 A C -1.190 176.184 177.584 -0.350 0.000 1.195 184 A CA -0.430 51.353 52.037 -0.423 0.000 0.769 184 A CB 0.992 19.876 19.000 -0.193 0.000 1.163 184 A HN 0.824 nan 8.150 nan 0.000 0.472 185 L N 2.569 123.652 121.223 -0.233 0.000 2.276 185 L HA 0.520 4.845 4.340 -0.024 0.000 0.286 185 L C -0.783 176.100 176.870 0.021 0.000 1.024 185 L CA -0.048 54.758 54.840 -0.058 0.000 0.826 185 L CB 1.246 43.397 42.059 0.154 0.000 1.211 185 L HN 0.594 nan 8.230 nan 0.000 0.422 186 D N 5.467 125.851 120.400 -0.027 0.000 2.467 186 D HA 0.146 4.771 4.640 -0.024 0.000 0.220 186 D C 0.787 177.081 176.300 -0.010 0.000 1.103 186 D CA -0.322 53.668 54.000 -0.016 0.000 0.886 186 D CB 0.987 41.763 40.800 -0.039 0.000 1.025 186 D HN 0.517 nan 8.370 nan 0.000 0.514 187 M N 1.644 121.264 119.600 0.034 0.000 2.492 187 M HA -0.050 4.415 4.480 -0.024 0.000 0.262 187 M C 0.931 177.230 176.300 -0.001 0.000 1.090 187 M CA 0.643 55.952 55.300 0.014 0.000 1.110 187 M CB -0.226 32.407 32.600 0.057 0.000 1.407 187 M HN 0.331 nan 8.290 nan 0.000 0.470 188 D N 0.366 120.765 120.400 -0.002 0.000 2.123 188 D HA -0.112 4.513 4.640 -0.024 0.000 0.200 188 D C 1.604 177.893 176.300 -0.018 0.000 0.976 188 D CA 1.132 55.127 54.000 -0.010 0.000 0.831 188 D CB -0.020 40.770 40.800 -0.016 0.000 0.974 188 D HN 0.475 nan 8.370 nan 0.000 0.469 189 E N -0.271 119.914 120.200 -0.024 0.000 2.400 189 E HA 0.177 4.513 4.350 -0.024 0.000 0.195 189 E C 0.690 177.269 176.600 -0.034 0.000 1.012 189 E CA 0.225 56.610 56.400 -0.026 0.000 0.875 189 E CB 0.539 30.223 29.700 -0.026 0.000 0.859 189 E HN 0.228 nan 8.360 nan 0.000 0.498 190 G N 2.554 111.325 108.800 -0.048 0.000 2.291 190 G HA2 -0.250 3.696 3.960 -0.024 0.000 0.271 190 G HA3 -0.250 3.696 3.960 -0.024 0.000 0.271 190 G C 0.156 174.998 174.900 -0.097 0.000 1.099 190 G CA 0.578 45.630 45.100 -0.080 0.000 0.919 190 G HN 0.311 nan 8.290 nan 0.000 0.496 191 T N -2.969 111.533 114.554 -0.088 0.000 2.901 191 T HA 0.823 5.158 4.350 -0.024 0.000 0.293 191 T C -0.771 173.865 174.700 -0.107 0.000 1.084 191 T CA -0.825 61.226 62.100 -0.082 0.000 1.008 191 T CB 2.751 71.593 68.868 -0.044 0.000 1.170 191 T HN 1.419 nan 8.240 nan 0.000 0.509 192 L N 0.977 122.139 121.223 -0.102 0.000 2.408 192 L HA 0.843 5.168 4.340 -0.024 0.000 0.268 192 L C -1.000 175.708 176.870 -0.270 0.000 0.986 192 L CA 0.027 54.759 54.840 -0.180 0.000 0.820 192 L CB 2.155 44.171 42.059 -0.071 0.000 1.303 192 L HN 1.004 nan 8.230 nan 0.000 0.411 193 S N 2.991 118.426 115.700 -0.442 0.000 2.618 193 S HA 0.786 5.241 4.470 -0.024 0.000 0.277 193 S C -1.396 172.822 174.600 -0.636 0.000 1.138 193 S CA -0.414 57.545 58.200 -0.400 0.000 0.844 193 S CB 1.498 64.634 63.200 -0.108 0.000 1.127 193 S HN 0.371 nan 8.310 nan 0.000 0.474 194 F N 0.733 120.608 119.950 -0.126 0.000 2.577 194 F HA 0.670 5.185 4.527 -0.021 0.000 0.318 194 F C -0.380 175.418 175.800 -0.003 0.000 1.065 194 F CA -0.818 57.173 58.000 -0.015 0.000 0.929 194 F CB 1.271 40.233 39.000 -0.064 0.000 1.237 194 F HN 0.288 nan 8.300 nan 0.000 0.468 195 I N 3.111 123.876 120.570 0.325 0.000 2.439 195 I HA 0.439 4.594 4.170 -0.024 0.000 0.283 195 I C -1.277 175.046 176.117 0.343 0.000 1.023 195 I CA -0.730 60.729 61.300 0.265 0.000 1.100 195 I CB 1.707 39.850 38.000 0.237 0.000 1.238 195 I HN 0.193 nan 8.210 nan 0.000 0.445 196 V N 4.997 125.088 119.914 0.294 0.000 2.495 196 V HA 0.318 4.423 4.120 -0.024 0.000 0.298 196 V C -0.008 176.245 176.094 0.265 0.000 1.031 196 V CA -0.495 62.007 62.300 0.336 0.000 0.871 196 V CB 1.602 33.660 31.823 0.392 0.000 0.988 196 V HN 0.803 nan 8.190 nan 0.000 0.432 197 D N 3.813 124.363 120.400 0.250 0.000 2.708 197 D HA -0.211 4.414 4.640 -0.024 0.000 0.236 197 D C 0.936 177.407 176.300 0.285 0.000 1.146 197 D CA 1.068 55.204 54.000 0.226 0.000 0.662 197 D CB -0.567 40.351 40.800 0.197 0.000 1.059 197 D HN 0.890 nan 8.370 nan 0.000 0.428 198 Q N -2.641 117.315 119.800 0.261 0.000 2.362 198 Q HA -0.259 4.067 4.340 -0.024 0.000 0.220 198 Q C -0.132 176.080 176.000 0.355 0.000 0.713 198 Q CA 1.614 57.590 55.803 0.289 0.000 1.345 198 Q CB -1.303 27.600 28.738 0.274 0.000 1.570 198 Q HN 0.675 nan 8.270 nan 0.000 0.701 199 Q N -0.207 119.735 119.800 0.236 0.000 2.307 199 Q HA 0.387 4.713 4.340 -0.024 0.000 0.262 199 Q C -0.881 175.185 176.000 0.110 0.000 0.961 199 Q CA -0.825 55.025 55.803 0.079 0.000 0.882 199 Q CB 1.055 29.719 28.738 -0.123 0.000 1.264 199 Q HN 0.220 nan 8.270 nan 0.000 0.446 200 Y N 3.172 123.455 120.300 -0.028 0.000 2.496 200 Y HA 0.004 4.540 4.550 -0.023 0.000 0.334 200 Y C 0.283 176.120 175.900 -0.104 0.000 1.080 200 Y CA 0.340 58.418 58.100 -0.036 0.000 1.355 200 Y CB 0.391 38.827 38.460 -0.040 0.000 1.193 200 Y HN 0.684 nan 8.280 nan 0.000 0.523 201 L N 5.849 126.769 121.223 -0.505 0.000 2.558 201 L HA 0.273 4.598 4.340 -0.024 0.000 0.225 201 L C 1.129 177.553 176.870 -0.744 0.000 1.128 201 L CA 0.494 54.958 54.840 -0.627 0.000 0.868 201 L CB -0.892 40.748 42.059 -0.698 0.000 1.006 201 L HN 1.015 nan 8.230 nan 0.000 0.454 202 G N 0.704 108.786 108.800 -1.195 0.000 2.663 202 G HA2 -0.177 3.769 3.960 -0.024 0.000 0.686 202 G HA3 -0.177 3.769 3.960 -0.024 0.000 0.686 202 G C -0.479 174.177 174.900 -0.407 0.000 1.288 202 G CA -0.955 43.677 45.100 -0.781 0.000 0.836 202 G HN -0.007 nan 8.290 nan 0.000 0.584 203 I N 1.428 121.906 120.570 -0.152 0.000 2.618 203 I HA 0.285 4.440 4.170 -0.024 0.000 0.284 203 I C 1.665 177.680 176.117 -0.171 0.000 1.146 203 I CA 0.674 61.914 61.300 -0.099 0.000 1.425 203 I CB 1.076 39.058 38.000 -0.030 0.000 1.383 203 I HN 0.901 nan 8.210 nan 0.000 0.562 204 A N 7.013 129.622 122.820 -0.352 0.000 1.942 204 A HA 0.298 4.603 4.320 -0.024 0.000 0.209 204 A C 0.427 177.563 177.584 -0.746 0.000 1.214 204 A CA 0.663 52.231 52.037 -0.783 0.000 0.686 204 A CB 0.221 18.587 19.000 -1.056 0.000 0.871 204 A HN 0.565 nan 8.150 nan 0.000 0.460 205 F N -0.891 118.960 119.950 -0.165 0.000 2.576 205 F HA 0.666 5.178 4.527 -0.024 0.000 0.313 205 F C 0.359 176.079 175.800 -0.134 0.000 1.078 205 F CA -0.801 57.137 58.000 -0.103 0.000 0.921 205 F CB 1.943 40.881 39.000 -0.103 0.000 1.232 205 F HN -0.047 nan 8.300 nan 0.000 0.459 206 R N -0.407 120.161 120.500 0.113 0.000 2.912 206 R HA 0.684 5.010 4.340 -0.024 0.000 0.262 206 R C 0.082 176.383 176.300 0.001 0.000 1.057 206 R CA -0.716 55.397 56.100 0.022 0.000 0.981 206 R CB 1.800 32.118 30.300 0.030 0.000 1.201 206 R HN 0.886 nan 8.270 nan 0.000 0.484 207 G N 0.496 109.282 108.800 -0.024 0.000 2.137 207 G HA2 -0.221 3.725 3.960 -0.024 0.000 0.237 207 G HA3 -0.221 3.725 3.960 -0.024 0.000 0.237 207 G C 0.330 175.175 174.900 -0.092 0.000 1.002 207 G CA 0.086 45.178 45.100 -0.013 0.000 0.702 207 G HN 0.435 nan 8.290 nan 0.000 0.515 208 L N -0.628 120.476 121.223 -0.198 0.000 2.558 208 L HA 0.265 4.591 4.340 -0.024 0.000 0.225 208 L C 1.826 178.600 176.870 -0.160 0.000 1.128 208 L CA -0.269 54.383 54.840 -0.313 0.000 0.868 208 L CB 0.012 41.801 42.059 -0.450 0.000 1.006 208 L HN 0.264 nan 8.230 nan 0.000 0.454 209 R N 0.808 121.255 120.500 -0.087 0.000 2.583 209 R HA 0.133 4.458 4.340 -0.024 0.000 0.274 209 R C 1.169 177.455 176.300 -0.022 0.000 0.998 209 R CA 1.169 57.242 56.100 -0.045 0.000 1.081 209 R CB 0.210 30.496 30.300 -0.024 0.000 0.940 209 R HN 0.302 nan 8.270 nan 0.000 0.413 210 G N 2.410 111.202 108.800 -0.013 0.000 2.176 210 G HA2 -0.293 3.652 3.960 -0.024 0.000 0.253 210 G HA3 -0.293 3.652 3.960 -0.024 0.000 0.253 210 G C -0.190 174.717 174.900 0.012 0.000 0.979 210 G CA 0.474 45.577 45.100 0.005 0.000 0.641 210 G HN 0.546 nan 8.290 nan 0.000 0.530 211 K N -0.389 120.008 120.400 -0.005 0.000 2.210 211 K HA 0.670 4.976 4.320 -0.024 0.000 0.236 211 K C -0.097 176.501 176.600 -0.003 0.000 1.016 211 K CA -0.819 55.477 56.287 0.015 0.000 0.913 211 K CB 1.321 33.825 32.500 0.007 0.000 1.141 211 K HN 0.055 nan 8.250 nan 0.000 0.462 212 K N 2.087 122.502 120.400 0.025 0.000 2.521 212 K HA 0.311 4.616 4.320 -0.024 0.000 0.248 212 K C -1.423 175.171 176.600 -0.010 0.000 0.978 212 K CA -0.265 56.002 56.287 -0.034 0.000 0.947 212 K CB 0.359 32.858 32.500 -0.001 0.000 1.165 212 K HN 0.427 nan 8.250 nan 0.000 0.445 213 L N 4.616 125.785 121.223 -0.091 0.000 2.329 213 L HA 0.507 4.832 4.340 -0.024 0.000 0.279 213 L C -0.887 175.925 176.870 -0.097 0.000 1.014 213 L CA -1.196 53.656 54.840 0.020 0.000 0.814 213 L CB 0.959 43.026 42.059 0.014 0.000 1.257 213 L HN 0.506 nan 8.230 nan 0.000 0.424 214 Y N 1.686 122.024 120.300 0.064 0.000 2.446 214 Y HA 0.474 5.009 4.550 -0.025 0.000 0.338 214 Y C -2.221 173.712 175.900 0.055 0.000 1.055 214 Y CA -2.870 55.239 58.100 0.015 0.000 1.101 214 Y CB 1.085 39.569 38.460 0.040 0.000 1.221 214 Y HN 0.365 nan 8.280 nan 0.000 0.460 215 P HA 0.321 nan 4.420 nan 0.000 0.275 215 P C -0.870 176.645 177.300 0.357 0.000 1.228 215 P CA 0.029 63.176 63.100 0.079 0.000 0.786 215 P CB 1.028 32.392 31.700 -0.561 0.000 0.927 216 I N 1.123 121.993 120.570 0.500 0.000 3.004 216 I HA 0.528 4.684 4.170 -0.024 0.000 0.305 216 I C -1.730 174.688 176.117 0.502 0.000 1.312 216 I CA -1.024 60.551 61.300 0.458 0.000 0.992 216 I CB 2.081 40.270 38.000 0.315 0.000 1.282 216 I HN 0.002 nan 8.210 nan 0.000 0.449 217 V N 3.629 123.741 119.914 0.330 0.000 3.049 217 V HA 0.558 4.663 4.120 -0.024 0.000 0.309 217 V C -0.816 175.400 176.094 0.202 0.000 1.148 217 V CA -0.520 61.990 62.300 0.349 0.000 0.990 217 V CB 2.242 34.263 31.823 0.329 0.000 1.039 217 V HN 0.693 nan 8.190 nan 0.000 0.430 218 S N 2.283 118.178 115.700 0.326 0.000 2.552 218 S HA 0.886 5.341 4.470 -0.024 0.000 0.314 218 S C -0.576 174.260 174.600 0.394 0.000 1.099 218 S CA 0.189 58.543 58.200 0.257 0.000 1.070 218 S CB 1.112 64.458 63.200 0.243 0.000 0.998 218 S HN 1.317 nan 8.310 nan 0.000 0.474 219 A N 2.883 125.877 122.820 0.291 0.000 2.515 219 A HA 0.807 5.112 4.320 -0.024 0.000 0.296 219 A C 0.304 178.051 177.584 0.271 0.000 1.094 219 A CA -0.370 51.903 52.037 0.394 0.000 0.718 219 A CB 1.527 20.727 19.000 0.333 0.000 1.307 219 A HN 1.604 nan 8.150 nan 0.000 0.408 220 V N -3.546 116.542 119.914 0.289 0.000 3.392 220 V HA 0.328 4.433 4.120 -0.024 0.000 0.294 220 V C 0.138 176.301 176.094 0.116 0.000 1.561 220 V CA -0.328 62.073 62.300 0.168 0.000 1.056 220 V CB -0.588 31.260 31.823 0.041 0.000 0.882 220 V HN 0.833 nan 8.190 nan 0.000 0.440 221 W N 2.521 123.842 121.300 0.034 0.000 2.287 221 W HA 0.660 5.308 4.660 -0.019 0.000 0.313 221 W C 0.552 177.057 176.519 -0.023 0.000 1.267 221 W CA 0.354 57.701 57.345 0.004 0.000 1.201 221 W CB 1.704 31.207 29.460 0.071 0.000 1.196 221 W HN 0.359 nan 8.180 nan 0.000 0.536 222 G N 4.825 113.284 108.800 -0.569 0.000 2.361 222 G HA2 0.065 4.011 3.960 -0.024 0.000 0.260 222 G HA3 0.065 4.011 3.960 -0.024 0.000 0.260 222 G C 0.103 174.861 174.900 -0.236 0.000 1.261 222 G CA 0.221 45.063 45.100 -0.431 0.000 0.897 222 G HN 0.857 nan 8.290 nan 0.000 0.499 223 H N -1.149 117.843 119.070 -0.131 0.000 3.237 223 H HA -0.211 4.329 4.556 -0.025 0.000 0.231 223 H C 1.386 176.527 175.328 -0.311 0.000 1.148 223 H CA 0.734 56.607 56.048 -0.292 0.000 1.155 223 H CB -2.286 27.526 29.762 0.084 0.000 1.210 223 H HN 0.989 nan 8.280 nan 0.000 0.317 224 C N 0.951 120.245 119.300 -0.010 0.000 2.676 224 C HA 0.564 5.009 4.460 -0.024 0.000 0.416 224 C C 0.809 175.570 174.990 -0.381 0.000 1.299 224 C CA -0.500 58.512 59.018 -0.010 0.000 2.048 224 C CB 0.849 28.670 27.740 0.136 0.000 2.713 224 C HN 0.406 nan 8.230 nan 0.000 0.624 225 E N 1.635 121.599 120.200 -0.393 0.000 2.218 225 E HA 0.585 4.920 4.350 -0.024 0.000 0.263 225 E C -1.308 174.873 176.600 -0.697 0.000 0.879 225 E CA -0.439 55.654 56.400 -0.512 0.000 0.762 225 E CB 1.794 31.383 29.700 -0.186 0.000 1.166 225 E HN 0.594 nan 8.360 nan 0.000 0.415 226 I N 1.963 121.865 120.570 -1.114 0.000 2.406 226 I HA 0.210 4.365 4.170 -0.024 0.000 0.290 226 I C -0.097 175.855 176.117 -0.275 0.000 0.999 226 I CA -0.287 60.479 61.300 -0.889 0.000 1.124 226 I CB 2.014 39.238 38.000 -1.292 0.000 1.289 226 I HN 0.309 nan 8.210 nan 0.000 0.441 227 T N 7.132 121.712 114.554 0.043 0.000 2.771 227 T HA 0.583 4.919 4.350 -0.024 0.000 0.281 227 T C -0.385 174.438 174.700 0.205 0.000 0.982 227 T CA -0.468 61.763 62.100 0.217 0.000 0.978 227 T CB 0.945 69.955 68.868 0.237 0.000 0.930 227 T HN 0.514 nan 8.240 nan 0.000 0.447 228 M N 3.776 123.398 119.600 0.037 0.000 2.190 228 M HA 0.535 5.000 4.480 -0.024 0.000 0.312 228 M C -0.828 175.395 176.300 -0.129 0.000 0.990 228 M CA -0.756 54.452 55.300 -0.153 0.000 0.927 228 M CB 1.305 33.446 32.600 -0.765 0.000 1.571 228 M HN 0.487 nan 8.290 nan 0.000 0.427 229 R N 4.026 124.543 120.500 0.028 0.000 2.422 229 R HA 0.263 4.588 4.340 -0.024 0.000 0.307 229 R C -1.826 174.572 176.300 0.163 0.000 1.004 229 R CA -0.547 55.594 56.100 0.068 0.000 0.882 229 R CB 1.067 31.404 30.300 0.062 0.000 1.164 229 R HN 0.783 nan 8.270 nan 0.000 0.489 230 Y N 5.527 125.843 120.300 0.027 0.000 2.712 230 Y HA -0.064 4.471 4.550 -0.024 0.000 0.333 230 Y C 0.651 176.594 175.900 0.073 0.000 1.225 230 Y CA 0.485 58.624 58.100 0.066 0.000 1.499 230 Y CB 0.693 39.140 38.460 -0.021 0.000 1.288 230 Y HN 0.599 nan 8.280 nan 0.000 0.575 231 I N 3.666 124.047 120.570 -0.314 0.000 2.810 231 I HA 0.294 4.450 4.170 -0.024 0.000 0.262 231 I C 1.118 177.022 176.117 -0.354 0.000 1.131 231 I CA 1.267 62.428 61.300 -0.232 0.000 1.453 231 I CB -0.791 37.113 38.000 -0.159 0.000 1.161 231 I HN 0.745 nan 8.210 nan 0.000 0.444 232 G N -0.517 107.811 108.800 -0.787 0.000 2.340 232 G HA2 0.454 4.399 3.960 -0.024 0.000 0.300 232 G HA3 0.454 4.399 3.960 -0.024 0.000 0.300 232 G C -1.091 173.562 174.900 -0.413 0.000 1.488 232 G CA -0.158 44.657 45.100 -0.476 0.000 0.878 232 G HN 0.325 nan 8.290 nan 0.000 0.618 233 G N -0.720 108.038 108.800 -0.070 0.000 2.495 233 G HA2 0.677 4.623 3.960 -0.024 0.000 0.318 233 G HA3 0.677 4.623 3.960 -0.024 0.000 0.318 233 G C -1.055 173.749 174.900 -0.159 0.000 1.257 233 G CA -0.657 44.359 45.100 -0.140 0.000 0.962 233 G HN 0.807 nan 8.290 nan 0.000 0.483 234 L N 3.237 124.308 121.223 -0.252 0.000 2.325 234 L HA 0.304 4.629 4.340 -0.024 0.000 0.281 234 L C 0.635 177.421 176.870 -0.140 0.000 1.004 234 L CA -0.797 53.952 54.840 -0.151 0.000 0.823 234 L CB 2.089 44.067 42.059 -0.136 0.000 1.236 234 L HN 0.357 nan 8.230 nan 0.000 0.415 235 V N 2.176 122.045 119.914 -0.075 0.000 3.306 235 V HA -0.068 4.037 4.120 -0.024 0.000 0.264 235 V C 0.832 176.903 176.094 -0.039 0.000 1.149 235 V CA 0.142 62.416 62.300 -0.044 0.000 1.143 235 V CB -0.899 30.916 31.823 -0.012 0.000 0.767 235 V HN 0.806 nan 8.190 nan 0.000 0.476 236 D N 0.000 120.372 120.400 -0.047 0.000 6.856 236 D HA 0.000 4.625 4.640 -0.024 0.000 0.175 236 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 236 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 236 D HN 0.000 nan 8.370 nan 0.000 0.683