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 1jt1_1_A DATA FIRST_RESID 36 DATA SEQUENCE YPMPNPFPPF XRIAGNLYYV GTXXXXXXXX DDLASYLIVT PXRGNILINS DATA SEQUENCE DLXEANVPMI KASIKKLGFK FSDTKILLIS HAHFDHAAGS ELIKQQTKAK DATA SEQUENCE YMVMDEDVSV ILSGGKSDFH YANXDSSTYF TQSTVDKVLH DGERVELGGT DATA SEQUENCE VLTAHLTXPG HTRGCTTWTM KLKDHGKQYQ AVIIGSIGVN PGYKLVDNIT DATA SEQUENCE YPKIAEDYKH SIKVLESXMR cDIFLGSHAG MFDLKNKYVL LSKGQNNPFV DATA SEQUENCE DPTGcKNYIE QKANDFYTEL KKQETG 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.959 175.900 0.099 0.000 1.272 36 Y CA 0.000 58.187 58.100 0.144 0.000 1.940 36 Y CB 0.000 nan 38.460 nan 0.000 1.050 37 P HA 0.341 nan 4.420 nan 0.000 0.271 37 P C -0.242 177.063 177.300 0.009 0.000 1.233 37 P CA -0.130 62.856 63.100 -0.191 0.000 0.764 37 P CB 0.835 32.378 31.700 -0.261 0.000 0.825 38 M N 4.653 124.303 119.600 0.085 0.000 2.303 38 M HA 0.174 4.627 4.480 -0.046 0.000 0.350 38 M C -1.892 174.468 176.300 0.100 0.000 1.518 38 M CA -1.815 53.562 55.300 0.128 0.000 1.070 38 M CB -0.711 31.940 32.600 0.085 0.000 1.910 38 M HN 0.220 nan 8.290 nan 0.000 0.458 39 P HA 0.184 nan 4.420 nan 0.000 0.272 39 P C -0.443 176.902 177.300 0.075 0.000 1.240 39 P CA -0.225 62.938 63.100 0.105 0.000 0.791 39 P CB 0.621 32.388 31.700 0.111 0.000 0.978 40 N N 0.976 119.724 118.700 0.080 0.000 2.443 40 N HA 0.373 5.085 4.740 -0.046 0.000 0.293 40 N C -2.487 173.079 175.510 0.094 0.000 1.159 40 N CA -1.626 51.466 53.050 0.069 0.000 0.904 40 N CB 0.537 39.062 38.487 0.065 0.000 1.214 40 N HN 0.281 nan 8.380 nan 0.000 0.513 41 P HA 0.204 nan 4.420 nan 0.000 0.272 41 P C -1.068 176.314 177.300 0.138 0.000 1.240 41 P CA 0.032 63.179 63.100 0.079 0.000 0.791 41 P CB 0.659 32.371 31.700 0.020 0.000 0.978 42 F N 1.560 121.515 119.950 0.009 0.000 2.578 42 F HA 0.434 4.935 4.527 -0.043 0.000 0.311 42 F C -2.324 173.483 175.800 0.011 0.000 1.094 42 F CA -2.512 55.493 58.000 0.010 0.000 0.923 42 F CB 2.106 41.176 39.000 0.117 0.000 1.230 42 F HN 0.161 nan 8.300 nan 0.000 0.450 43 P HA 0.182 nan 4.420 nan 0.000 0.271 43 P C -2.870 174.586 177.300 0.260 0.000 1.220 43 P CA -0.960 62.053 63.100 -0.146 0.000 0.768 43 P CB 0.557 32.069 31.700 -0.314 0.000 0.848 44 P HA 0.294 nan 4.420 nan 0.000 0.277 44 P C -0.765 176.842 177.300 0.512 0.000 1.240 44 P CA 0.046 63.346 63.100 0.333 0.000 0.798 44 P CB 0.636 32.415 31.700 0.133 0.000 0.979 48 I N 1.856 122.307 120.570 -0.198 0.000 2.270 48 I HA 0.297 4.440 4.170 -0.046 0.000 0.239 48 I C 0.713 176.821 176.117 -0.015 0.000 1.080 48 I CA 1.046 62.294 61.300 -0.086 0.000 1.383 48 I CB 0.150 38.021 38.000 -0.215 0.000 1.097 48 I HN 0.660 nan 8.210 nan 0.000 0.420 49 A N -0.546 122.210 122.820 -0.105 0.000 2.590 49 A HA 0.534 4.827 4.320 -0.046 0.000 0.294 49 A C 0.184 177.712 177.584 -0.092 0.000 1.046 49 A CA -0.137 51.870 52.037 -0.051 0.000 0.684 49 A CB 0.051 19.047 19.000 -0.006 0.000 1.279 49 A HN 0.536 nan 8.150 nan 0.000 0.415 50 G N 1.883 110.653 108.800 -0.050 0.000 2.672 50 G HA2 -0.302 3.631 3.960 -0.046 0.000 0.324 50 G HA3 -0.302 3.631 3.960 -0.046 0.000 0.324 50 G C 0.494 175.336 174.900 -0.097 0.000 1.286 50 G CA 1.181 46.257 45.100 -0.040 0.000 1.004 50 G HN 2.280 nan 8.290 nan 0.000 0.548 51 N N 0.553 119.223 118.700 -0.051 0.000 2.320 51 N HA 0.373 5.086 4.740 -0.046 0.000 0.237 51 N C 0.086 175.597 175.510 0.001 0.000 1.129 51 N CA 0.220 53.273 53.050 0.006 0.000 0.854 51 N CB 0.539 39.059 38.487 0.057 0.000 1.083 51 N HN 0.728 nan 8.380 nan 0.000 0.504 52 L N 0.701 121.829 121.223 -0.159 0.000 2.296 52 L HA 0.541 4.854 4.340 -0.046 0.000 0.286 52 L C -1.579 175.136 176.870 -0.258 0.000 1.023 52 L CA -0.796 53.995 54.840 -0.083 0.000 0.812 52 L CB 0.762 42.778 42.059 -0.071 0.000 1.223 52 L HN -0.010 nan 8.230 nan 0.000 0.421 53 Y N 3.670 123.927 120.300 -0.073 0.000 2.485 53 Y HA 0.401 4.924 4.550 -0.045 0.000 0.345 53 Y C -1.048 174.717 175.900 -0.225 0.000 0.998 53 Y CA -0.467 57.552 58.100 -0.135 0.000 1.059 53 Y CB 1.571 39.994 38.460 -0.062 0.000 1.234 53 Y HN 0.522 nan 8.280 nan 0.000 0.461 54 Y N 2.578 122.588 120.300 -0.483 0.000 2.350 54 Y HA 0.456 4.977 4.550 -0.048 0.000 0.340 54 Y C 0.285 175.961 175.900 -0.373 0.000 1.006 54 Y CA -0.954 56.762 58.100 -0.640 0.000 1.166 54 Y CB 0.906 38.650 38.460 -1.194 0.000 1.168 54 Y HN 0.387 nan 8.280 nan 0.000 0.502 55 V N 3.594 122.992 119.914 -0.861 0.000 2.991 55 V HA 0.612 4.705 4.120 -0.046 0.000 0.355 55 V C 0.617 176.313 176.094 -0.662 0.000 1.384 55 V CA 0.254 62.242 62.300 -0.521 0.000 1.171 55 V CB -0.246 31.402 31.823 -0.291 0.000 1.190 55 V HN 0.854 nan 8.190 nan 0.000 0.540 56 G N 1.113 109.132 108.800 -1.300 0.000 2.606 56 G HA2 0.622 4.555 3.960 -0.046 0.000 0.262 56 G HA3 0.622 4.555 3.960 -0.046 0.000 0.262 56 G C 0.071 174.842 174.900 -0.214 0.000 1.394 56 G CA 0.261 44.864 45.100 -0.829 0.000 1.044 56 G HN 0.644 nan 8.290 nan 0.000 0.553 67 D N 0.417 120.861 120.400 0.073 0.000 3.001 67 D HA 0.205 4.818 4.640 -0.046 0.000 0.183 67 D C -0.105 176.263 176.300 0.114 0.000 1.502 67 D CA 0.163 54.235 54.000 0.119 0.000 1.490 67 D CB -0.023 40.892 40.800 0.192 0.000 1.274 67 D HN 0.059 nan 8.370 nan 0.000 0.269 68 L N 1.872 123.128 121.223 0.055 0.000 2.500 68 L HA 0.483 4.796 4.340 -0.046 0.000 0.272 68 L C 0.230 177.071 176.870 -0.050 0.000 1.149 68 L CA -0.454 54.326 54.840 -0.100 0.000 0.897 68 L CB 0.764 42.723 42.059 -0.167 0.000 1.178 68 L HN 0.207 nan 8.230 nan 0.000 0.473 69 A N 3.628 126.446 122.820 -0.004 0.000 2.290 69 A HA 0.703 4.996 4.320 -0.046 0.000 0.310 69 A C -0.094 177.313 177.584 -0.294 0.000 1.202 69 A CA -0.295 51.736 52.037 -0.010 0.000 0.837 69 A CB 0.889 20.109 19.000 0.366 0.000 1.139 69 A HN 0.649 nan 8.150 nan 0.000 0.509 70 S N 0.275 115.505 115.700 -0.784 0.000 2.570 70 S HA 0.744 5.186 4.470 -0.046 0.000 0.286 70 S C -1.506 172.438 174.600 -1.093 0.000 1.099 70 S CA -0.256 57.554 58.200 -0.648 0.000 0.913 70 S CB 1.012 63.955 63.200 -0.428 0.000 1.085 70 S HN 0.540 nan 8.310 nan 0.000 0.480 71 Y N 0.845 120.997 120.300 -0.246 0.000 2.499 71 Y HA 0.716 5.243 4.550 -0.037 0.000 0.347 71 Y C -0.663 175.130 175.900 -0.178 0.000 0.987 71 Y CA -0.995 56.977 58.100 -0.212 0.000 1.044 71 Y CB 1.380 39.742 38.460 -0.163 0.000 1.245 71 Y HN 0.485 nan 8.280 nan 0.000 0.461 72 L N 3.670 124.891 121.223 -0.004 0.000 2.356 72 L HA 0.691 5.003 4.340 -0.046 0.000 0.277 72 L C -1.688 175.181 176.870 -0.002 0.000 0.996 72 L CA -0.552 54.256 54.840 -0.053 0.000 0.822 72 L CB 1.050 43.039 42.059 -0.116 0.000 1.256 72 L HN 0.505 nan 8.230 nan 0.000 0.413 73 I N 5.762 126.288 120.570 -0.073 0.000 2.355 73 I HA 0.404 4.547 4.170 -0.046 0.000 0.288 73 I C -0.507 175.527 176.117 -0.138 0.000 0.999 73 I CA -0.352 60.913 61.300 -0.057 0.000 1.163 73 I CB 1.800 39.752 38.000 -0.081 0.000 1.316 73 I HN 0.214 nan 8.210 nan 0.000 0.454 74 V N 5.744 125.567 119.914 -0.152 0.000 2.394 74 V HA 0.657 4.750 4.120 -0.046 0.000 0.282 74 V C 0.356 176.365 176.094 -0.142 0.000 1.031 74 V CA -0.311 61.811 62.300 -0.297 0.000 0.881 74 V CB 1.409 32.841 31.823 -0.651 0.000 0.982 74 V HN 0.880 nan 8.190 nan 0.000 0.451 75 T N 3.821 118.301 114.554 -0.124 0.000 2.901 75 T HA 0.704 5.026 4.350 -0.046 0.000 0.293 75 T C -2.888 171.783 174.700 -0.048 0.000 1.084 75 T CA -2.250 59.812 62.100 -0.063 0.000 1.008 75 T CB 2.453 71.290 68.868 -0.052 0.000 1.170 75 T HN 0.337 nan 8.240 nan 0.000 0.509 79 G N 1.169 109.937 108.800 -0.054 0.000 2.434 79 G HA2 -0.145 3.788 3.960 -0.046 0.000 0.671 79 G HA3 -0.145 3.788 3.960 -0.046 0.000 0.671 79 G C -1.435 173.402 174.900 -0.106 0.000 1.280 79 G CA -0.879 44.177 45.100 -0.073 0.000 0.975 79 G HN 0.042 nan 8.290 nan 0.000 0.510 80 N N -0.950 117.675 118.700 -0.124 0.000 2.402 80 N HA 0.760 5.473 4.740 -0.046 0.000 0.294 80 N C -0.458 174.970 175.510 -0.138 0.000 1.203 80 N CA -0.558 52.399 53.050 -0.155 0.000 0.838 80 N CB 1.772 40.139 38.487 -0.200 0.000 1.306 80 N HN 0.610 nan 8.380 nan 0.000 0.510 81 I N 1.107 121.590 120.570 -0.145 0.000 2.433 81 I HA 0.333 4.476 4.170 -0.046 0.000 0.292 81 I C -0.802 175.225 176.117 -0.149 0.000 1.001 81 I CA -0.923 60.285 61.300 -0.152 0.000 1.119 81 I CB 1.824 39.717 38.000 -0.178 0.000 1.289 81 I HN 0.187 nan 8.210 nan 0.000 0.438 82 L N 8.027 129.165 121.223 -0.143 0.000 2.346 82 L HA 0.647 4.959 4.340 -0.046 0.000 0.276 82 L C -1.058 175.732 176.870 -0.134 0.000 1.006 82 L CA -0.160 54.609 54.840 -0.118 0.000 0.817 82 L CB 1.492 43.499 42.059 -0.087 0.000 1.272 82 L HN 0.398 nan 8.230 nan 0.000 0.421 83 I N 5.479 125.985 120.570 -0.107 0.000 2.389 83 I HA 0.442 4.585 4.170 -0.046 0.000 0.288 83 I C -0.864 175.241 176.117 -0.019 0.000 0.999 83 I CA -0.846 60.396 61.300 -0.097 0.000 1.129 83 I CB 1.275 39.204 38.000 -0.119 0.000 1.288 83 I HN 0.676 nan 8.210 nan 0.000 0.444 84 N N 3.505 122.200 118.700 -0.008 0.000 3.779 84 N HA -0.139 4.573 4.740 -0.046 0.000 0.279 84 N C 0.555 176.026 175.510 -0.066 0.000 2.052 84 N CA 0.817 53.862 53.050 -0.009 0.000 2.429 84 N CB -0.225 38.274 38.487 0.020 0.000 0.554 84 N HN 0.866 nan 8.380 nan 0.000 0.551 85 S N -0.096 115.560 115.700 -0.074 0.000 2.558 85 S HA 0.038 4.481 4.470 -0.046 0.000 0.217 85 S C 0.535 175.068 174.600 -0.111 0.000 0.975 85 S CA 0.700 58.844 58.200 -0.093 0.000 0.912 85 S CB 0.340 63.472 63.200 -0.113 0.000 0.776 85 S HN 0.621 nan 8.310 nan 0.000 0.526 86 D N 0.928 121.237 120.400 -0.152 0.000 3.395 86 D HA -0.194 4.419 4.640 -0.046 0.000 0.238 86 D C 0.235 176.432 176.300 -0.173 0.000 1.741 86 D CA 1.214 55.090 54.000 -0.207 0.000 1.135 86 D CB -1.096 39.604 40.800 -0.166 0.000 0.767 86 D HN 0.364 nan 8.370 nan 0.000 0.934 90 A N 1.184 124.013 122.820 0.014 0.000 2.125 90 A HA -0.123 4.170 4.320 -0.046 0.000 0.219 90 A C 1.445 179.022 177.584 -0.012 0.000 1.156 90 A CA 1.592 53.633 52.037 0.007 0.000 0.671 90 A CB -0.671 18.342 19.000 0.022 0.000 0.794 90 A HN 0.270 nan 8.150 nan 0.000 0.459 91 N N -0.805 117.882 118.700 -0.023 0.000 2.353 91 N HA 0.093 4.805 4.740 -0.046 0.000 0.185 91 N C 1.149 176.618 175.510 -0.067 0.000 1.098 91 N CA 0.440 53.463 53.050 -0.046 0.000 0.872 91 N CB 0.294 38.746 38.487 -0.059 0.000 0.970 91 N HN 0.217 nan 8.380 nan 0.000 0.467 92 V N 1.827 121.711 119.914 -0.050 0.000 2.295 92 V HA -0.139 3.953 4.120 -0.046 0.000 0.246 92 V C -0.726 175.293 176.094 -0.126 0.000 1.049 92 V CA 1.814 64.084 62.300 -0.049 0.000 1.024 92 V CB -1.117 30.711 31.823 0.008 0.000 0.648 92 V HN 0.217 nan 8.190 nan 0.000 0.447 93 P HA -0.105 nan 4.420 nan 0.000 0.218 93 P C 1.863 179.057 177.300 -0.177 0.000 1.149 93 P CA 1.458 64.464 63.100 -0.157 0.000 0.817 93 P CB -0.088 31.556 31.700 -0.093 0.000 0.785 94 M N -1.709 117.814 119.600 -0.128 0.000 2.132 94 M HA -0.097 4.355 4.480 -0.046 0.000 0.263 94 M C 2.076 178.282 176.300 -0.157 0.000 1.065 94 M CA 1.694 56.924 55.300 -0.116 0.000 1.122 94 M CB -0.825 31.731 32.600 -0.072 0.000 1.365 94 M HN -0.127 nan 8.290 nan 0.000 0.411 95 I N 0.334 120.796 120.570 -0.179 0.000 2.179 95 I HA -0.322 3.821 4.170 -0.046 0.000 0.242 95 I C 2.616 178.553 176.117 -0.300 0.000 1.088 95 I CA 1.425 62.606 61.300 -0.199 0.000 1.357 95 I CB -0.474 37.440 38.000 -0.144 0.000 1.051 95 I HN 0.311 nan 8.210 nan 0.000 0.409 96 K N 1.403 121.477 120.400 -0.544 0.000 2.063 96 K HA -0.213 4.079 4.320 -0.046 0.000 0.208 96 K C 2.170 178.513 176.600 -0.428 0.000 1.048 96 K CA 1.658 57.405 56.287 -0.900 0.000 0.928 96 K CB -0.147 31.597 32.500 -1.260 0.000 0.713 96 K HN 0.299 nan 8.250 nan 0.000 0.442 97 A N 0.388 123.033 122.820 -0.292 0.000 1.930 97 A HA -0.101 4.192 4.320 -0.046 0.000 0.217 97 A C 2.156 179.663 177.584 -0.128 0.000 1.175 97 A CA 1.900 53.831 52.037 -0.177 0.000 0.627 97 A CB -0.511 18.409 19.000 -0.132 0.000 0.815 97 A HN 0.370 nan 8.150 nan 0.000 0.443 98 S N -0.282 115.343 115.700 -0.126 0.000 2.368 98 S HA -0.062 4.381 4.470 -0.046 0.000 0.224 98 S C 1.789 176.353 174.600 -0.061 0.000 1.029 98 S CA 1.284 59.438 58.200 -0.077 0.000 0.988 98 S CB -0.433 62.714 63.200 -0.089 0.000 0.838 98 S HN 0.549 nan 8.310 nan 0.000 0.462 99 I N 1.368 121.892 120.570 -0.076 0.000 2.226 99 I HA -0.229 3.913 4.170 -0.046 0.000 0.245 99 I C 2.304 178.422 176.117 0.002 0.000 1.100 99 I CA 1.275 62.578 61.300 0.005 0.000 1.374 99 I CB -0.232 37.793 38.000 0.042 0.000 1.057 99 I HN 0.212 nan 8.210 nan 0.000 0.413 100 K N 0.500 120.866 120.400 -0.055 0.000 2.097 100 K HA -0.200 4.093 4.320 -0.046 0.000 0.205 100 K C 2.107 178.649 176.600 -0.097 0.000 1.050 100 K CA 0.975 57.222 56.287 -0.066 0.000 0.938 100 K CB -0.096 32.360 32.500 -0.073 0.000 0.718 100 K HN -0.007 nan 8.250 nan 0.000 0.442 101 K N 1.728 122.080 120.400 -0.081 0.000 2.103 101 K HA -0.097 4.196 4.320 -0.046 0.000 0.207 101 K C 1.594 178.134 176.600 -0.099 0.000 1.048 101 K CA 1.303 57.548 56.287 -0.069 0.000 0.930 101 K CB -0.254 32.226 32.500 -0.033 0.000 0.716 101 K HN 0.070 nan 8.250 nan 0.000 0.444 102 L N -0.953 120.194 121.223 -0.128 0.000 2.551 102 L HA 0.071 4.384 4.340 -0.046 0.000 0.228 102 L C 1.213 177.700 176.870 -0.639 0.000 1.153 102 L CA 0.689 55.379 54.840 -0.251 0.000 0.851 102 L CB -0.309 41.657 42.059 -0.154 0.000 0.959 102 L HN 0.639 nan 8.230 nan 0.000 0.451 103 G N -1.155 107.344 108.800 -0.501 0.000 2.157 103 G HA2 -0.258 3.675 3.960 -0.046 0.000 0.239 103 G HA3 -0.258 3.675 3.960 -0.046 0.000 0.239 103 G C 0.044 174.596 174.900 -0.580 0.000 0.982 103 G CA -0.432 44.357 45.100 -0.519 0.000 0.650 103 G HN 0.126 nan 8.290 nan 0.000 0.527 104 F N 0.492 120.380 119.950 -0.103 0.000 2.410 104 F HA 0.708 5.208 4.527 -0.044 0.000 0.324 104 F C 0.943 176.716 175.800 -0.047 0.000 1.093 104 F CA -1.005 56.938 58.000 -0.096 0.000 1.028 104 F CB 0.883 39.787 39.000 -0.160 0.000 1.309 104 F HN -0.146 nan 8.300 nan 0.000 0.499 105 K N 0.782 121.300 120.400 0.195 0.000 2.185 105 K HA 0.205 4.498 4.320 -0.046 0.000 0.269 105 K C 0.245 176.951 176.600 0.177 0.000 0.987 105 K CA -0.536 55.831 56.287 0.133 0.000 0.865 105 K CB 1.268 33.819 32.500 0.085 0.000 1.090 105 K HN 0.474 nan 8.250 nan 0.000 0.450 106 F N 2.598 122.542 119.950 -0.010 0.000 2.216 106 F HA -0.199 4.300 4.527 -0.046 0.000 0.300 106 F C 2.076 177.854 175.800 -0.036 0.000 1.085 106 F CA 1.747 59.729 58.000 -0.031 0.000 1.326 106 F CB -0.184 38.794 39.000 -0.036 0.000 1.027 106 F HN 0.590 nan 8.300 nan 0.000 0.497 107 S N -1.316 114.410 115.700 0.044 0.000 2.474 107 S HA -0.132 4.311 4.470 -0.046 0.000 0.235 107 S C 1.361 175.908 174.600 -0.090 0.000 0.997 107 S CA 1.104 59.259 58.200 -0.075 0.000 0.949 107 S CB -0.503 62.687 63.200 -0.016 0.000 0.766 107 S HN 0.334 nan 8.310 nan 0.000 0.517 108 D N 1.868 122.239 120.400 -0.049 0.000 2.336 108 D HA 0.095 4.707 4.640 -0.046 0.000 0.229 108 D C -0.256 175.983 176.300 -0.102 0.000 1.061 108 D CA 0.367 54.332 54.000 -0.059 0.000 0.875 108 D CB -0.113 40.672 40.800 -0.026 0.000 0.904 108 D HN 0.349 nan 8.370 nan 0.000 0.525 109 T N 1.634 116.093 114.554 -0.159 0.000 2.750 109 T HA 0.063 4.386 4.350 -0.046 0.000 0.286 109 T C 1.435 176.036 174.700 -0.165 0.000 0.911 109 T CA -0.160 61.830 62.100 -0.184 0.000 1.130 109 T CB 1.110 69.805 68.868 -0.289 0.000 0.873 109 T HN -0.098 nan 8.240 nan 0.000 0.536 110 K N 2.467 122.792 120.400 -0.124 0.000 2.284 110 K HA 0.284 4.577 4.320 -0.046 0.000 0.198 110 K C 0.619 177.168 176.600 -0.085 0.000 1.048 110 K CA 0.638 56.867 56.287 -0.097 0.000 0.987 110 K CB 0.652 33.106 32.500 -0.077 0.000 0.800 110 K HN 0.541 nan 8.250 nan 0.000 0.486 111 I N 1.089 121.602 120.570 -0.095 0.000 2.722 111 I HA 0.231 4.373 4.170 -0.046 0.000 0.295 111 I C -1.494 174.571 176.117 -0.088 0.000 1.161 111 I CA -1.230 60.027 61.300 -0.072 0.000 1.032 111 I CB 2.549 40.503 38.000 -0.078 0.000 1.244 111 I HN -0.213 nan 8.210 nan 0.000 0.421 112 L N 7.142 128.345 121.223 -0.034 0.000 2.356 112 L HA 0.698 5.011 4.340 -0.046 0.000 0.277 112 L C -1.472 175.460 176.870 0.103 0.000 0.996 112 L CA -0.064 54.758 54.840 -0.029 0.000 0.822 112 L CB 1.359 43.351 42.059 -0.112 0.000 1.256 112 L HN 0.463 nan 8.230 nan 0.000 0.413 113 L N 5.443 126.667 121.223 0.000 0.000 2.279 113 L HA 0.712 5.024 4.340 -0.046 0.000 0.262 113 L C -0.476 176.466 176.870 0.119 0.000 1.019 113 L CA -1.014 53.848 54.840 0.036 0.000 0.823 113 L CB 2.085 43.900 42.059 -0.407 0.000 1.358 113 L HN 0.674 nan 8.230 nan 0.000 0.432 114 I N -3.404 117.325 120.570 0.265 0.000 2.969 114 I HA 0.483 4.626 4.170 -0.046 0.000 0.307 114 I C 0.204 176.532 176.117 0.352 0.000 1.149 114 I CA -0.586 60.857 61.300 0.239 0.000 1.008 114 I CB 2.260 40.389 38.000 0.215 0.000 1.232 114 I HN 0.417 nan 8.210 nan 0.000 0.435 115 S N 0.633 116.439 115.700 0.176 0.000 2.357 115 S HA 0.016 4.459 4.470 -0.046 0.000 0.221 115 S C 0.231 174.923 174.600 0.152 0.000 1.031 115 S CA 1.078 59.369 58.200 0.151 0.000 0.982 115 S CB -0.404 62.749 63.200 -0.079 0.000 0.853 115 S HN 0.901 nan 8.310 nan 0.000 0.458 116 H N -2.697 116.398 119.070 0.042 0.000 2.987 116 H HA 0.526 5.054 4.556 -0.047 0.000 0.316 116 H C -1.474 173.899 175.328 0.075 0.000 1.380 116 H CA -0.791 55.284 56.048 0.045 0.000 1.160 116 H CB 0.969 30.752 29.762 0.035 0.000 1.865 116 H HN 0.008 nan 8.280 nan 0.000 0.521 117 A N 2.353 125.302 122.820 0.215 0.000 3.037 117 A HA 0.256 4.549 4.320 -0.046 0.000 0.272 117 A C -0.644 177.107 177.584 0.278 0.000 1.723 117 A CA -0.028 52.131 52.037 0.202 0.000 1.413 117 A CB -1.407 17.742 19.000 0.249 0.000 1.112 117 A HN 0.658 nan 8.150 nan 0.000 0.606 118 H N -0.581 118.595 119.070 0.176 0.000 2.747 118 H HA 0.359 4.888 4.556 -0.044 0.000 0.371 118 H C 0.768 175.866 175.328 -0.382 0.000 1.161 118 H CA -0.883 55.224 56.048 0.098 0.000 1.167 118 H CB 1.355 31.271 29.762 0.256 0.000 1.732 118 H HN 0.555 nan 8.280 nan 0.000 0.544 119 F N 0.526 120.347 119.950 -0.216 0.000 2.250 119 F HA -0.181 4.320 4.527 -0.043 0.000 0.301 119 F C 1.760 177.281 175.800 -0.466 0.000 1.077 119 F CA 0.976 58.673 58.000 -0.504 0.000 1.348 119 F CB -0.165 38.756 39.000 -0.132 0.000 1.040 119 F HN 0.486 nan 8.300 nan 0.000 0.509 120 D N -0.935 118.493 120.400 -1.619 0.000 2.348 120 D HA -0.183 4.430 4.640 -0.046 0.000 0.216 120 D C 1.278 176.863 176.300 -1.191 0.000 0.970 120 D CA 1.196 54.344 54.000 -1.419 0.000 0.889 120 D CB -0.947 38.806 40.800 -1.745 0.000 0.912 120 D HN 0.502 nan 8.370 nan 0.000 0.524 121 H N -0.458 118.303 119.070 -0.515 0.000 2.885 121 H HA 0.499 5.030 4.556 -0.042 0.000 0.260 121 H C 1.066 176.226 175.328 -0.281 0.000 0.985 121 H CA 0.714 56.534 56.048 -0.381 0.000 1.210 121 H CB 1.013 30.516 29.762 -0.432 0.000 1.466 121 H HN 0.308 nan 8.280 nan 0.000 0.493 122 A N 0.384 123.022 122.820 -0.304 0.000 2.551 122 A HA 0.520 4.813 4.320 -0.046 0.000 0.252 122 A C 2.083 179.489 177.584 -0.298 0.000 1.199 122 A CA 0.585 52.484 52.037 -0.231 0.000 0.972 122 A CB 0.091 19.000 19.000 -0.152 0.000 1.153 122 A HN 0.218 nan 8.150 nan 0.000 0.559 123 A N 0.117 122.722 122.820 -0.359 0.000 1.933 123 A HA 0.125 4.418 4.320 -0.046 0.000 0.218 123 A C 2.042 179.637 177.584 0.019 0.000 1.175 123 A CA 1.798 53.768 52.037 -0.111 0.000 0.628 123 A CB -0.885 18.134 19.000 0.031 0.000 0.814 123 A HN 0.874 nan 8.150 nan 0.000 0.444 124 G N -1.182 107.593 108.800 -0.043 0.000 3.026 124 G HA2 0.170 4.102 3.960 -0.046 0.000 0.208 124 G HA3 0.170 4.102 3.960 -0.046 0.000 0.208 124 G C 1.346 176.211 174.900 -0.059 0.000 1.169 124 G CA 0.803 45.886 45.100 -0.027 0.000 0.788 124 G HN 0.437 nan 8.290 nan 0.000 0.533 125 S N 0.681 116.321 115.700 -0.099 0.000 2.356 125 S HA -0.127 4.316 4.470 -0.046 0.000 0.223 125 S C 2.192 176.664 174.600 -0.214 0.000 1.032 125 S CA 1.481 59.519 58.200 -0.270 0.000 1.005 125 S CB -0.141 62.750 63.200 -0.514 0.000 0.867 125 S HN 0.477 nan 8.310 nan 0.000 0.449 126 E N 1.659 121.818 120.200 -0.069 0.000 2.097 126 E HA -0.129 4.194 4.350 -0.046 0.000 0.196 126 E C 1.870 178.449 176.600 -0.035 0.000 1.000 126 E CA 1.207 57.590 56.400 -0.028 0.000 0.804 126 E CB -0.578 29.146 29.700 0.041 0.000 0.740 126 E HN 0.480 nan 8.360 nan 0.000 0.454 127 L N -0.043 121.171 121.223 -0.014 0.000 2.012 127 L HA -0.200 4.113 4.340 -0.046 0.000 0.210 127 L C 2.611 179.475 176.870 -0.009 0.000 1.073 127 L CA 1.425 56.267 54.840 0.005 0.000 0.748 127 L CB -0.472 41.604 42.059 0.027 0.000 0.891 127 L HN 0.221 nan 8.230 nan 0.000 0.431 128 I N -0.392 120.153 120.570 -0.041 0.000 2.226 128 I HA -0.306 3.837 4.170 -0.046 0.000 0.245 128 I C 2.565 178.578 176.117 -0.174 0.000 1.100 128 I CA 1.394 62.642 61.300 -0.086 0.000 1.374 128 I CB -0.322 37.612 38.000 -0.111 0.000 1.057 128 I HN 0.253 nan 8.210 nan 0.000 0.413 129 K N 0.502 120.803 120.400 -0.165 0.000 2.026 129 K HA -0.225 4.067 4.320 -0.046 0.000 0.208 129 K C 2.164 178.703 176.600 -0.101 0.000 1.048 129 K CA 1.470 57.672 56.287 -0.142 0.000 0.929 129 K CB -0.233 32.200 32.500 -0.112 0.000 0.713 129 K HN 0.400 nan 8.250 nan 0.000 0.439 130 Q N 0.744 120.504 119.800 -0.067 0.000 2.084 130 Q HA -0.199 4.114 4.340 -0.046 0.000 0.202 130 Q C 2.078 178.048 176.000 -0.049 0.000 0.978 130 Q CA 1.531 57.310 55.803 -0.041 0.000 0.844 130 Q CB -0.007 28.723 28.738 -0.014 0.000 0.898 130 Q HN 0.379 nan 8.270 nan 0.000 0.426 131 Q N -0.766 119.002 119.800 -0.053 0.000 2.311 131 Q HA -0.064 4.249 4.340 -0.046 0.000 0.203 131 Q C 1.524 177.420 176.000 -0.174 0.000 0.954 131 Q CA 1.543 57.317 55.803 -0.048 0.000 0.885 131 Q CB 0.437 29.228 28.738 0.088 0.000 0.963 131 Q HN 0.452 nan 8.270 nan 0.000 0.471 132 T N -4.613 109.780 114.554 -0.268 0.000 2.986 132 T HA 0.180 4.503 4.350 -0.046 0.000 0.264 132 T C 0.462 175.037 174.700 -0.208 0.000 0.964 132 T CA -0.399 61.501 62.100 -0.332 0.000 0.895 132 T CB 0.570 69.087 68.868 -0.585 0.000 1.163 132 T HN -0.115 nan 8.240 nan 0.000 0.517 133 K N 0.657 120.964 120.400 -0.155 0.000 3.407 133 K HA -0.098 4.194 4.320 -0.046 0.000 0.312 133 K C 0.560 177.097 176.600 -0.105 0.000 1.302 133 K CA 0.840 57.065 56.287 -0.104 0.000 0.931 133 K CB -2.725 29.728 32.500 -0.078 0.000 1.257 133 K HN 0.917 nan 8.250 nan 0.000 0.454 134 A N 1.500 124.231 122.820 -0.148 0.000 2.555 134 A HA 0.208 4.500 4.320 -0.046 0.000 0.233 134 A C 0.469 178.017 177.584 -0.061 0.000 1.060 134 A CA 0.378 52.341 52.037 -0.124 0.000 0.759 134 A CB 0.312 19.210 19.000 -0.169 0.000 0.995 134 A HN 0.078 nan 8.150 nan 0.000 0.506 135 K N 1.341 121.726 120.400 -0.025 0.000 2.258 135 K HA 0.219 4.512 4.320 -0.046 0.000 0.284 135 K C -0.987 175.676 176.600 0.105 0.000 1.051 135 K CA -0.133 56.173 56.287 0.032 0.000 0.923 135 K CB 0.705 33.217 32.500 0.020 0.000 1.046 135 K HN 0.579 nan 8.250 nan 0.000 0.474 136 Y N 4.025 124.314 120.300 -0.018 0.000 2.367 136 Y HA 0.300 4.822 4.550 -0.046 0.000 0.342 136 Y C -0.453 175.457 175.900 0.017 0.000 0.979 136 Y CA -1.100 56.998 58.100 -0.003 0.000 1.161 136 Y CB 0.569 39.034 38.460 0.009 0.000 1.155 136 Y HN 0.471 nan 8.280 nan 0.000 0.503 137 M N 6.834 126.512 119.600 0.129 0.000 2.311 137 M HA 0.619 5.072 4.480 -0.046 0.000 0.325 137 M C -1.349 174.924 176.300 -0.045 0.000 1.061 137 M CA -0.990 54.319 55.300 0.014 0.000 0.957 137 M CB 1.925 34.577 32.600 0.087 0.000 1.646 137 M HN 0.254 nan 8.290 nan 0.000 0.434 138 V N 2.953 122.787 119.914 -0.133 0.000 2.841 138 V HA 0.399 4.492 4.120 -0.046 0.000 0.310 138 V C -0.358 175.666 176.094 -0.117 0.000 1.090 138 V CA -0.871 61.349 62.300 -0.133 0.000 0.930 138 V CB 2.281 33.926 31.823 -0.296 0.000 1.014 138 V HN 0.943 nan 8.190 nan 0.000 0.425 139 M N 2.933 122.476 119.600 -0.096 0.000 2.260 139 M HA 0.078 4.530 4.480 -0.046 0.000 0.348 139 M C 1.180 177.373 176.300 -0.177 0.000 1.342 139 M CA 0.514 55.717 55.300 -0.163 0.000 1.040 139 M CB -0.095 32.419 32.600 -0.144 0.000 1.810 139 M HN 0.811 nan 8.290 nan 0.000 0.453 140 D N 2.915 123.156 120.400 -0.265 0.000 2.204 140 D HA -0.252 4.361 4.640 -0.046 0.000 0.189 140 D C 1.031 177.255 176.300 -0.127 0.000 1.006 140 D CA 2.390 56.260 54.000 -0.218 0.000 0.855 140 D CB 0.145 40.790 40.800 -0.259 0.000 0.946 140 D HN 0.853 nan 8.370 nan 0.000 0.448 141 E N -0.213 119.917 120.200 -0.117 0.000 2.267 141 E HA -0.114 4.208 4.350 -0.046 0.000 0.197 141 E C 1.152 177.703 176.600 -0.082 0.000 0.998 141 E CA 1.115 57.453 56.400 -0.102 0.000 0.830 141 E CB -0.055 29.576 29.700 -0.115 0.000 0.751 141 E HN 0.344 nan 8.360 nan 0.000 0.491 142 D N -1.418 118.946 120.400 -0.061 0.000 2.369 142 D HA 0.062 4.675 4.640 -0.046 0.000 0.211 142 D C 1.316 177.613 176.300 -0.004 0.000 1.077 142 D CA 0.025 54.019 54.000 -0.009 0.000 0.842 142 D CB 0.546 41.359 40.800 0.021 0.000 0.947 142 D HN -0.018 nan 8.370 nan 0.000 0.509 143 V N 0.304 120.191 119.914 -0.046 0.000 2.343 143 V HA -0.225 3.868 4.120 -0.046 0.000 0.247 143 V C 2.527 178.612 176.094 -0.015 0.000 1.051 143 V CA 1.907 64.177 62.300 -0.050 0.000 1.036 143 V CB -0.498 31.281 31.823 -0.073 0.000 0.654 143 V HN 0.239 nan 8.190 nan 0.000 0.451 144 S N -0.359 115.334 115.700 -0.013 0.000 2.383 144 S HA -0.182 4.261 4.470 -0.046 0.000 0.229 144 S C 1.957 176.565 174.600 0.013 0.000 1.030 144 S CA 1.978 60.174 58.200 -0.007 0.000 1.002 144 S CB -0.231 62.962 63.200 -0.012 0.000 0.829 144 S HN 0.346 nan 8.310 nan 0.000 0.467 145 V N 2.252 122.201 119.914 0.058 0.000 2.358 145 V HA -0.105 3.987 4.120 -0.046 0.000 0.246 145 V C 2.404 178.576 176.094 0.129 0.000 1.047 145 V CA 1.376 63.744 62.300 0.114 0.000 1.035 145 V CB -0.556 31.402 31.823 0.225 0.000 0.658 145 V HN 0.494 nan 8.190 nan 0.000 0.452 146 I N -0.125 120.544 120.570 0.165 0.000 2.252 146 I HA -0.186 3.956 4.170 -0.046 0.000 0.245 146 I C 2.357 178.529 176.117 0.091 0.000 1.102 146 I CA 1.698 63.135 61.300 0.229 0.000 1.385 146 I CB -1.086 37.002 38.000 0.147 0.000 1.064 146 I HN 0.278 nan 8.210 nan 0.000 0.414 147 L N 0.683 121.923 121.223 0.028 0.000 2.131 147 L HA -0.172 4.141 4.340 -0.046 0.000 0.210 147 L C 2.326 179.160 176.870 -0.060 0.000 1.092 147 L CA 1.635 56.473 54.840 -0.003 0.000 0.759 147 L CB -0.664 41.389 42.059 -0.012 0.000 0.903 147 L HN 0.332 nan 8.230 nan 0.000 0.435 148 S N -0.778 114.859 115.700 -0.104 0.000 2.575 148 S HA 0.173 4.615 4.470 -0.046 0.000 0.215 148 S C 1.473 175.871 174.600 -0.336 0.000 0.966 148 S CA 0.215 58.307 58.200 -0.181 0.000 0.911 148 S CB 0.255 63.363 63.200 -0.153 0.000 0.780 148 S HN 0.499 nan 8.310 nan 0.000 0.514 149 G N 0.800 109.329 108.800 -0.452 0.000 2.283 149 G HA2 0.038 3.971 3.960 -0.046 0.000 0.280 149 G HA3 0.038 3.971 3.960 -0.046 0.000 0.280 149 G C 1.063 175.290 174.900 -1.122 0.000 1.029 149 G CA 0.439 44.945 45.100 -0.990 0.000 0.840 149 G HN 1.853 nan 8.290 nan 0.000 0.505 150 G N -1.155 107.275 108.800 -0.617 0.000 2.232 150 G HA2 -0.272 3.661 3.960 -0.046 0.000 0.226 150 G HA3 -0.272 3.661 3.960 -0.046 0.000 0.226 150 G C 1.122 175.947 174.900 -0.125 0.000 0.996 150 G CA 1.014 46.028 45.100 -0.144 0.000 0.626 150 G HN 0.876 nan 8.290 nan 0.000 0.509 151 K N 0.892 121.057 120.400 -0.391 0.000 2.280 151 K HA 0.027 4.320 4.320 -0.046 0.000 0.202 151 K C 2.386 178.923 176.600 -0.105 0.000 1.047 151 K CA 1.573 57.644 56.287 -0.360 0.000 0.942 151 K CB -0.107 32.130 32.500 -0.437 0.000 0.739 151 K HN 0.645 nan 8.250 nan 0.000 0.457 152 S N 0.115 115.786 115.700 -0.049 0.000 2.557 152 S HA -0.001 4.441 4.470 -0.046 0.000 0.223 152 S C 0.276 174.925 174.600 0.081 0.000 0.969 152 S CA -0.552 57.655 58.200 0.011 0.000 0.927 152 S CB 0.015 63.214 63.200 -0.001 0.000 0.806 152 S HN 0.100 nan 8.310 nan 0.000 0.489 153 D N 2.103 122.582 120.400 0.132 0.000 2.531 153 D HA -0.062 4.551 4.640 -0.046 0.000 0.239 153 D C 1.128 177.501 176.300 0.121 0.000 1.144 153 D CA 0.036 54.156 54.000 0.200 0.000 0.869 153 D CB 0.381 41.376 40.800 0.325 0.000 1.160 153 D HN 0.398 nan 8.370 nan 0.000 0.484 154 F N 3.885 123.884 119.950 0.082 0.000 2.250 154 F HA -0.172 4.327 4.527 -0.045 0.000 0.301 154 F C 1.638 177.457 175.800 0.030 0.000 1.077 154 F CA 1.310 59.333 58.000 0.038 0.000 1.348 154 F CB -0.472 38.536 39.000 0.012 0.000 1.040 154 F HN 0.498 nan 8.300 nan 0.000 0.509 155 H N -1.755 116.742 119.070 -0.955 0.000 2.481 155 H HA 0.208 4.737 4.556 -0.045 0.000 0.291 155 H C 0.649 175.614 175.328 -0.604 0.000 1.009 155 H CA 0.794 56.280 56.048 -0.937 0.000 1.282 155 H CB -0.159 28.653 29.762 -1.584 0.000 1.457 155 H HN 0.270 nan 8.280 nan 0.000 0.525 156 Y N -0.226 120.030 120.300 -0.073 0.000 2.571 156 Y HA 0.373 4.895 4.550 -0.047 0.000 0.275 156 Y C 2.034 178.003 175.900 0.116 0.000 1.179 156 Y CA 0.189 58.315 58.100 0.044 0.000 1.242 156 Y CB 0.279 38.836 38.460 0.161 0.000 1.126 156 Y HN 0.310 nan 8.280 nan 0.000 0.524 157 A N 0.253 123.167 122.820 0.155 0.000 1.948 157 A HA -0.175 4.117 4.320 -0.046 0.000 0.220 157 A C 1.309 179.040 177.584 0.244 0.000 1.177 157 A CA 1.496 53.641 52.037 0.180 0.000 0.636 157 A CB -0.343 18.703 19.000 0.076 0.000 0.815 157 A HN 0.315 nan 8.150 nan 0.000 0.449 161 S N 0.650 115.957 115.700 -0.655 0.000 2.469 161 S HA -0.162 4.280 4.470 -0.046 0.000 0.238 161 S C 1.820 175.956 174.600 -0.775 0.000 0.998 161 S CA 1.234 58.660 58.200 -1.289 0.000 0.957 161 S CB -0.218 62.584 63.200 -0.663 0.000 0.764 161 S HN 0.401 nan 8.310 nan 0.000 0.514 162 S N 1.689 117.125 115.700 -0.440 0.000 2.507 162 S HA -0.070 4.372 4.470 -0.046 0.000 0.235 162 S C 1.650 175.977 174.600 -0.455 0.000 0.988 162 S CA 0.985 58.978 58.200 -0.345 0.000 0.944 162 S CB -1.074 61.982 63.200 -0.241 0.000 0.762 162 S HN 0.800 nan 8.310 nan 0.000 0.526 163 T N -2.443 111.877 114.554 -0.390 0.000 3.069 163 T HA 0.316 4.638 4.350 -0.046 0.000 0.252 163 T C 0.063 174.881 174.700 0.196 0.000 1.053 163 T CA -0.661 61.273 62.100 -0.276 0.000 0.964 163 T CB -0.423 68.406 68.868 -0.065 0.000 1.005 163 T HN 0.251 nan 8.240 nan 0.000 0.532 164 Y N 2.496 122.807 120.300 0.019 0.000 2.357 164 Y HA 0.543 5.065 4.550 -0.046 0.000 0.340 164 Y C 0.282 176.292 175.900 0.183 0.000 1.260 164 Y CA -2.421 55.703 58.100 0.042 0.000 1.425 164 Y CB 0.027 38.459 38.460 -0.047 0.000 1.326 164 Y HN 0.357 nan 8.280 nan 0.000 0.580 165 F N -3.335 116.746 119.950 0.219 0.000 2.685 165 F HA 0.587 5.087 4.527 -0.045 0.000 0.315 165 F C -0.370 175.495 175.800 0.108 0.000 1.126 165 F CA -1.652 56.438 58.000 0.151 0.000 0.950 165 F CB 0.363 39.471 39.000 0.180 0.000 1.360 165 F HN 0.174 nan 8.300 nan 0.000 0.469 166 T N 1.822 116.534 114.554 0.263 0.000 2.905 166 T HA 0.046 4.369 4.350 -0.046 0.000 0.299 166 T C -0.123 174.637 174.700 0.101 0.000 1.024 166 T CA 0.014 62.193 62.100 0.132 0.000 1.151 166 T CB 0.089 69.041 68.868 0.140 0.000 0.987 166 T HN 0.532 nan 8.240 nan 0.000 0.535 167 Q N 1.699 121.499 119.800 -0.000 0.000 2.392 167 Q HA 0.422 4.735 4.340 -0.046 0.000 0.262 167 Q C 0.185 176.234 176.000 0.082 0.000 1.003 167 Q CA -0.015 55.786 55.803 -0.004 0.000 0.888 167 Q CB 0.744 29.457 28.738 -0.042 0.000 1.260 167 Q HN 0.628 nan 8.270 nan 0.000 0.435 168 S N 0.177 115.954 115.700 0.129 0.000 2.579 168 S HA 0.532 4.975 4.470 -0.046 0.000 0.272 168 S C -1.117 173.582 174.600 0.166 0.000 1.141 168 S CA -0.790 57.515 58.200 0.174 0.000 0.843 168 S CB 1.617 64.990 63.200 0.288 0.000 1.122 168 S HN 0.611 nan 8.310 nan 0.000 0.468 169 T N 0.462 115.110 114.554 0.156 0.000 2.907 169 T HA 0.678 5.001 4.350 -0.046 0.000 0.284 169 T C -0.440 174.347 174.700 0.146 0.000 1.004 169 T CA -0.677 61.489 62.100 0.111 0.000 1.063 169 T CB 1.182 70.094 68.868 0.072 0.000 0.992 169 T HN 0.394 nan 8.240 nan 0.000 0.483 170 V N 2.925 122.863 119.914 0.041 0.000 2.383 170 V HA 0.185 4.278 4.120 -0.046 0.000 0.275 170 V C 0.657 176.757 176.094 0.009 0.000 1.036 170 V CA -0.446 61.831 62.300 -0.037 0.000 0.889 170 V CB 1.149 32.888 31.823 -0.139 0.000 0.985 170 V HN 0.955 nan 8.190 nan 0.000 0.459 171 D N 3.273 123.702 120.400 0.048 0.000 2.194 171 D HA -0.009 4.604 4.640 -0.046 0.000 0.204 171 D C 0.789 177.103 176.300 0.024 0.000 0.964 171 D CA 1.063 55.090 54.000 0.044 0.000 0.846 171 D CB 0.673 41.512 40.800 0.065 0.000 0.962 171 D HN 0.458 nan 8.370 nan 0.000 0.490 172 K N 0.815 121.222 120.400 0.011 0.000 2.565 172 K HA 0.299 4.591 4.320 -0.046 0.000 0.249 172 K C -1.420 175.169 176.600 -0.017 0.000 0.958 172 K CA -0.431 55.864 56.287 0.014 0.000 0.806 172 K CB 2.489 35.009 32.500 0.033 0.000 1.194 172 K HN -0.319 nan 8.250 nan 0.000 0.434 173 V N 5.990 125.891 119.914 -0.022 0.000 2.488 173 V HA 0.239 4.332 4.120 -0.046 0.000 0.277 173 V C 0.287 176.282 176.094 -0.166 0.000 1.046 173 V CA -0.405 61.834 62.300 -0.101 0.000 0.986 173 V CB 0.667 32.441 31.823 -0.082 0.000 0.989 173 V HN 0.664 nan 8.190 nan 0.000 0.475 174 L N 5.167 126.242 121.223 -0.247 0.000 2.387 174 L HA 0.656 4.969 4.340 -0.046 0.000 0.266 174 L C -0.375 176.123 176.870 -0.621 0.000 1.059 174 L CA -0.660 54.035 54.840 -0.240 0.000 0.801 174 L CB 1.197 43.208 42.059 -0.080 0.000 1.223 174 L HN 0.672 nan 8.230 nan 0.000 0.456 175 H N -1.818 117.216 119.070 -0.061 0.000 2.907 175 H HA 0.259 4.787 4.556 -0.048 0.000 0.361 175 H C -1.131 174.133 175.328 -0.106 0.000 1.194 175 H CA -0.910 55.094 56.048 -0.073 0.000 1.152 175 H CB 1.028 30.757 29.762 -0.054 0.000 1.867 175 H HN 0.387 nan 8.280 nan 0.000 0.561 176 D N 0.222 120.629 120.400 0.011 0.000 2.487 176 D HA 0.200 4.813 4.640 -0.046 0.000 0.243 176 D C 1.241 177.500 176.300 -0.067 0.000 1.154 176 D CA 1.985 55.954 54.000 -0.051 0.000 0.876 176 D CB 0.183 40.978 40.800 -0.008 0.000 1.161 176 D HN 0.850 nan 8.370 nan 0.000 0.478 177 G N 3.242 111.937 108.800 -0.175 0.000 2.179 177 G HA2 -0.313 3.620 3.960 -0.046 0.000 0.260 177 G HA3 -0.313 3.620 3.960 -0.046 0.000 0.260 177 G C 0.456 175.269 174.900 -0.145 0.000 0.977 177 G CA 0.416 45.395 45.100 -0.201 0.000 0.641 177 G HN 0.636 nan 8.290 nan 0.000 0.533 178 E N 0.533 120.675 120.200 -0.096 0.000 2.383 178 E HA 0.490 4.813 4.350 -0.046 0.000 0.264 178 E C 0.808 177.402 176.600 -0.010 0.000 1.050 178 E CA -0.439 55.948 56.400 -0.021 0.000 0.896 178 E CB 0.364 30.092 29.700 0.046 0.000 0.982 178 E HN 0.458 nan 8.360 nan 0.000 0.424 179 R N 1.666 122.185 120.500 0.032 0.000 2.598 179 R HA 0.482 4.795 4.340 -0.046 0.000 0.279 179 R C -1.115 175.251 176.300 0.111 0.000 0.984 179 R CA -0.921 55.222 56.100 0.071 0.000 0.999 179 R CB 1.781 32.106 30.300 0.042 0.000 1.114 179 R HN 0.262 nan 8.270 nan 0.000 0.493 180 V N 2.380 122.380 119.914 0.144 0.000 2.378 180 V HA 0.255 4.348 4.120 -0.046 0.000 0.288 180 V C -0.529 175.588 176.094 0.038 0.000 1.016 180 V CA -0.603 61.752 62.300 0.092 0.000 0.840 180 V CB 1.506 33.377 31.823 0.081 0.000 0.994 180 V HN 0.742 nan 8.190 nan 0.000 0.431 181 E N 4.608 124.820 120.200 0.020 0.000 2.210 181 E HA 0.731 5.054 4.350 -0.046 0.000 0.266 181 E C -1.401 175.193 176.600 -0.010 0.000 0.883 181 E CA -0.854 55.550 56.400 0.006 0.000 0.761 181 E CB 2.921 32.628 29.700 0.012 0.000 1.156 181 E HN 0.405 nan 8.360 nan 0.000 0.412 182 L N 1.016 122.228 121.223 -0.019 0.000 2.543 182 L HA 0.475 4.788 4.340 -0.046 0.000 0.265 182 L C 0.315 177.170 176.870 -0.025 0.000 0.945 182 L CA 0.408 55.232 54.840 -0.027 0.000 0.869 182 L CB 1.787 43.819 42.059 -0.046 0.000 1.294 182 L HN 0.673 nan 8.230 nan 0.000 0.405 183 G N 3.057 111.845 108.800 -0.020 0.000 2.283 183 G HA2 0.051 3.983 3.960 -0.046 0.000 0.280 183 G HA3 0.051 3.983 3.960 -0.046 0.000 0.280 183 G C 1.129 176.023 174.900 -0.010 0.000 1.029 183 G CA 1.117 46.208 45.100 -0.017 0.000 0.840 183 G HN 2.236 nan 8.290 nan 0.000 0.505 184 G N -2.655 106.141 108.800 -0.006 0.000 2.241 184 G HA2 -0.139 3.794 3.960 -0.046 0.000 0.244 184 G HA3 -0.139 3.794 3.960 -0.046 0.000 0.244 184 G C 0.553 175.453 174.900 0.000 0.000 0.998 184 G CA 0.792 45.892 45.100 -0.001 0.000 0.621 184 G HN 1.614 nan 8.290 nan 0.000 0.519 185 T N 1.002 115.552 114.554 -0.006 0.000 2.869 185 T HA 0.521 4.843 4.350 -0.046 0.000 0.295 185 T C 0.030 174.731 174.700 0.001 0.000 0.987 185 T CA 0.148 62.245 62.100 -0.004 0.000 1.109 185 T CB 2.223 71.081 68.868 -0.018 0.000 0.932 185 T HN 0.562 nan 8.240 nan 0.000 0.518 186 V N 5.073 124.996 119.914 0.015 0.000 2.409 186 V HA 0.397 4.489 4.120 -0.046 0.000 0.290 186 V C -0.638 175.488 176.094 0.055 0.000 1.017 186 V CA -0.818 61.501 62.300 0.031 0.000 0.841 186 V CB 1.294 33.137 31.823 0.033 0.000 1.003 186 V HN 0.596 nan 8.190 nan 0.000 0.426 187 L N 4.055 125.324 121.223 0.077 0.000 2.334 187 L HA 0.711 5.024 4.340 -0.046 0.000 0.275 187 L C 0.477 177.490 176.870 0.238 0.000 1.036 187 L CA 0.365 55.299 54.840 0.158 0.000 0.807 187 L CB 2.161 44.280 42.059 0.100 0.000 1.231 187 L HN 0.610 nan 8.230 nan 0.000 0.438 188 T N 1.923 116.628 114.554 0.251 0.000 2.807 188 T HA 0.703 5.026 4.350 -0.046 0.000 0.279 188 T C -0.341 174.282 174.700 -0.129 0.000 0.993 188 T CA -0.586 61.540 62.100 0.044 0.000 0.970 188 T CB 1.538 70.344 68.868 -0.102 0.000 0.950 188 T HN 0.652 nan 8.240 nan 0.000 0.441 189 A N 3.667 126.248 122.820 -0.399 0.000 2.269 189 A HA 0.494 4.787 4.320 -0.046 0.000 0.302 189 A C -0.220 176.973 177.584 -0.652 0.000 1.266 189 A CA -0.551 50.962 52.037 -0.874 0.000 0.894 189 A CB 0.064 18.538 19.000 -0.876 0.000 1.147 189 A HN 0.905 nan 8.150 nan 0.000 0.537 190 H N 3.004 121.828 119.070 -0.410 0.000 2.541 190 H HA 0.239 4.787 4.556 -0.013 0.000 0.316 190 H C -0.746 174.448 175.328 -0.223 0.000 1.043 190 H CA -0.637 55.273 56.048 -0.229 0.000 1.232 190 H CB 1.722 31.390 29.762 -0.156 0.000 1.406 190 H HN 0.589 nan 8.280 nan 0.000 0.469 191 L N 4.755 125.949 121.223 -0.050 0.000 2.456 191 L HA 0.102 4.414 4.340 -0.046 0.000 0.277 191 L C 0.387 177.265 176.870 0.014 0.000 1.124 191 L CA 0.235 55.048 54.840 -0.045 0.000 0.880 191 L CB -0.104 41.941 42.059 -0.024 0.000 1.192 191 L HN 0.741 nan 8.230 nan 0.000 0.463 195 G N 0.229 108.848 108.800 -0.301 0.000 3.151 195 G HA2 -0.253 3.680 3.960 -0.046 0.000 0.197 195 G HA3 -0.253 3.680 3.960 -0.046 0.000 0.197 195 G C 1.033 175.632 174.900 -0.501 0.000 1.682 195 G CA 1.111 45.697 45.100 -0.856 0.000 1.205 195 G HN 0.934 nan 8.290 nan 0.000 0.510 196 H N 2.136 120.960 119.070 -0.410 0.000 2.353 196 H HA 0.239 4.768 4.556 -0.045 0.000 0.300 196 H C 1.546 177.065 175.328 0.320 0.000 1.090 196 H CA 3.039 59.202 56.048 0.191 0.000 1.327 196 H CB 0.068 29.848 29.762 0.031 0.000 1.383 196 H HN 0.771 nan 8.280 nan 0.000 0.508 197 T N -3.384 111.227 114.554 0.095 0.000 2.883 197 T HA 0.353 4.675 4.350 -0.046 0.000 0.296 197 T C 0.710 175.419 174.700 0.016 0.000 1.117 197 T CA -0.972 61.206 62.100 0.130 0.000 1.006 197 T CB 1.936 70.813 68.868 0.015 0.000 1.191 197 T HN 0.238 nan 8.240 nan 0.000 0.508 198 R N 0.287 120.712 120.500 -0.125 0.000 2.152 198 R HA 0.093 4.406 4.340 -0.046 0.000 0.232 198 R C 1.753 177.974 176.300 -0.133 0.000 1.117 198 R CA 1.403 57.321 56.100 -0.303 0.000 0.981 198 R CB -0.306 29.724 30.300 -0.451 0.000 0.870 198 R HN 0.824 nan 8.270 nan 0.000 0.451 199 G N -0.429 108.329 108.800 -0.071 0.000 3.863 199 G HA2 0.005 3.938 3.960 -0.046 0.000 0.290 199 G HA3 0.005 3.938 3.960 -0.046 0.000 0.290 199 G C -0.256 174.625 174.900 -0.032 0.000 1.018 199 G CA -0.547 44.517 45.100 -0.060 0.000 0.824 199 G HN 0.241 nan 8.290 nan 0.000 0.507 200 C N 2.008 121.303 119.300 -0.008 0.000 2.465 200 C HA 0.438 4.870 4.460 -0.046 0.000 0.402 200 C C 0.725 175.691 174.990 -0.040 0.000 1.448 200 C CA 0.648 59.682 59.018 0.026 0.000 1.589 200 C CB -0.611 27.126 27.740 -0.005 0.000 2.535 200 C HN 0.336 nan 8.230 nan 0.000 0.600 201 T N 5.695 120.215 114.554 -0.057 0.000 2.807 201 T HA 0.377 4.699 4.350 -0.046 0.000 0.279 201 T C -0.247 174.314 174.700 -0.232 0.000 0.993 201 T CA -0.124 61.825 62.100 -0.252 0.000 0.970 201 T CB 1.463 70.047 68.868 -0.473 0.000 0.950 201 T HN 0.745 nan 8.240 nan 0.000 0.441 202 T N 3.341 117.766 114.554 -0.215 0.000 2.743 202 T HA 0.326 4.648 4.350 -0.046 0.000 0.292 202 T C -0.670 173.963 174.700 -0.112 0.000 0.972 202 T CA -0.484 61.564 62.100 -0.087 0.000 0.967 202 T CB 0.257 69.100 68.868 -0.041 0.000 0.926 202 T HN 0.457 nan 8.240 nan 0.000 0.459 203 W N 3.099 124.424 121.300 0.043 0.000 2.351 203 W HA 0.474 5.108 4.660 -0.043 0.000 0.311 203 W C 0.821 177.363 176.519 0.039 0.000 1.168 203 W CA -0.619 56.752 57.345 0.042 0.000 1.200 203 W CB 1.022 30.459 29.460 -0.037 0.000 1.221 203 W HN 0.581 nan 8.180 nan 0.000 0.519 204 T N 1.876 116.648 114.554 0.363 0.000 2.907 204 T HA 0.885 5.208 4.350 -0.046 0.000 0.292 204 T C -0.446 174.369 174.700 0.192 0.000 1.043 204 T CA -1.080 61.156 62.100 0.226 0.000 1.003 204 T CB 1.787 70.787 68.868 0.221 0.000 1.084 204 T HN 0.547 nan 8.240 nan 0.000 0.483 205 M N -0.186 119.484 119.600 0.116 0.000 2.603 205 M HA 0.587 5.039 4.480 -0.046 0.000 0.275 205 M C -2.114 174.229 176.300 0.072 0.000 1.226 205 M CA -1.077 54.275 55.300 0.087 0.000 0.870 205 M CB 2.195 34.827 32.600 0.053 0.000 1.716 205 M HN 0.470 nan 8.290 nan 0.000 0.482 206 K N 2.164 122.602 120.400 0.064 0.000 2.185 206 K HA 0.797 5.090 4.320 -0.046 0.000 0.269 206 K C -1.385 175.253 176.600 0.063 0.000 0.987 206 K CA -0.563 55.763 56.287 0.065 0.000 0.865 206 K CB 1.975 34.503 32.500 0.048 0.000 1.090 206 K HN 0.603 nan 8.250 nan 0.000 0.450 207 L N 2.307 123.588 121.223 0.096 0.000 2.362 207 L HA 0.448 4.761 4.340 -0.046 0.000 0.271 207 L C -0.321 176.633 176.870 0.141 0.000 1.002 207 L CA -0.947 53.954 54.840 0.101 0.000 0.818 207 L CB 2.026 44.149 42.059 0.106 0.000 1.298 207 L HN 0.438 nan 8.230 nan 0.000 0.420 208 K N 1.776 122.233 120.400 0.096 0.000 2.211 208 K HA 0.394 4.686 4.320 -0.046 0.000 0.275 208 K C -1.477 175.200 176.600 0.128 0.000 1.024 208 K CA -0.411 55.929 56.287 0.088 0.000 0.887 208 K CB 1.311 33.833 32.500 0.037 0.000 1.084 208 K HN 0.462 nan 8.250 nan 0.000 0.463 209 D N 1.207 121.741 120.400 0.222 0.000 2.890 209 D HA 0.210 4.822 4.640 -0.046 0.000 0.233 209 D C -1.219 175.245 176.300 0.274 0.000 1.306 209 D CA -0.275 53.859 54.000 0.224 0.000 0.929 209 D CB 0.541 41.538 40.800 0.328 0.000 1.512 209 D HN 0.669 nan 8.370 nan 0.000 0.568 210 H N 2.773 121.928 119.070 0.141 0.000 2.626 210 H HA -0.155 4.373 4.556 -0.047 0.000 0.317 210 H C 1.380 176.763 175.328 0.091 0.000 1.140 210 H CA 1.552 57.666 56.048 0.110 0.000 1.134 210 H CB -0.969 28.863 29.762 0.117 0.000 1.486 210 H HN 0.848 nan 8.280 nan 0.000 0.417 211 G N -1.091 107.771 108.800 0.104 0.000 2.212 211 G HA2 -0.363 3.570 3.960 -0.046 0.000 0.266 211 G HA3 -0.363 3.570 3.960 -0.046 0.000 0.266 211 G C 0.421 175.338 174.900 0.028 0.000 0.978 211 G CA 0.705 45.842 45.100 0.062 0.000 0.632 211 G HN 0.561 nan 8.290 nan 0.000 0.537 212 K N 0.088 120.508 120.400 0.034 0.000 2.185 212 K HA 0.591 4.883 4.320 -0.046 0.000 0.240 212 K C -0.022 176.405 176.600 -0.289 0.000 0.983 212 K CA -0.673 55.527 56.287 -0.145 0.000 0.873 212 K CB 1.246 33.626 32.500 -0.200 0.000 1.118 212 K HN 0.238 nan 8.250 nan 0.000 0.441 213 Q N 1.268 120.792 119.800 -0.460 0.000 2.282 213 Q HA 0.369 4.681 4.340 -0.046 0.000 0.260 213 Q C -1.361 174.285 176.000 -0.590 0.000 0.964 213 Q CA -0.580 55.016 55.803 -0.345 0.000 0.880 213 Q CB 1.438 30.078 28.738 -0.164 0.000 1.286 213 Q HN 0.463 nan 8.270 nan 0.000 0.445 214 Y N 0.119 120.441 120.300 0.036 0.000 2.492 214 Y HA 0.204 4.722 4.550 -0.053 0.000 0.346 214 Y C -0.338 175.582 175.900 0.033 0.000 0.997 214 Y CA -0.936 57.188 58.100 0.040 0.000 1.025 214 Y CB 2.082 40.574 38.460 0.053 0.000 1.263 214 Y HN 0.504 nan 8.280 nan 0.000 0.454 215 Q N 2.252 122.165 119.800 0.188 0.000 2.294 215 Q HA 0.716 5.028 4.340 -0.046 0.000 0.257 215 Q C -0.984 175.085 176.000 0.116 0.000 0.955 215 Q CA -0.555 55.320 55.803 0.120 0.000 0.936 215 Q CB 0.947 29.731 28.738 0.076 0.000 1.188 215 Q HN 0.788 nan 8.270 nan 0.000 0.420 216 A N 3.739 126.609 122.820 0.083 0.000 2.301 216 A HA 0.630 4.923 4.320 -0.046 0.000 0.312 216 A C -1.007 176.590 177.584 0.023 0.000 1.182 216 A CA -0.572 51.488 52.037 0.038 0.000 0.826 216 A CB 1.160 20.155 19.000 -0.008 0.000 1.134 216 A HN 0.579 nan 8.150 nan 0.000 0.501 217 V N 3.786 123.705 119.914 0.008 0.000 2.482 217 V HA 0.304 4.397 4.120 -0.046 0.000 0.295 217 V C -0.521 175.551 176.094 -0.036 0.000 1.026 217 V CA -0.067 62.240 62.300 0.012 0.000 0.856 217 V CB 1.414 33.260 31.823 0.038 0.000 1.001 217 V HN 0.743 nan 8.190 nan 0.000 0.424 218 I N 5.772 126.307 120.570 -0.059 0.000 2.313 218 I HA 0.361 4.504 4.170 -0.046 0.000 0.286 218 I C 0.161 176.293 176.117 0.026 0.000 1.091 218 I CA -0.225 60.993 61.300 -0.136 0.000 1.216 218 I CB 0.672 38.510 38.000 -0.271 0.000 1.434 218 I HN 0.463 nan 8.210 nan 0.000 0.487 219 I N 4.916 125.534 120.570 0.081 0.000 2.668 219 I HA -0.038 4.104 4.170 -0.046 0.000 0.285 219 I C 1.705 177.903 176.117 0.134 0.000 1.168 219 I CA 0.431 61.817 61.300 0.144 0.000 1.424 219 I CB 0.887 39.055 38.000 0.281 0.000 1.377 219 I HN 0.705 nan 8.210 nan 0.000 0.560 220 G N 3.966 112.829 108.800 0.104 0.000 2.421 220 G HA2 -0.040 3.893 3.960 -0.046 0.000 0.217 220 G HA3 -0.040 3.893 3.960 -0.046 0.000 0.217 220 G C 0.447 175.435 174.900 0.147 0.000 1.143 220 G CA 0.774 45.950 45.100 0.127 0.000 0.784 220 G HN 0.661 nan 8.290 nan 0.000 0.541 221 S N -1.699 114.050 115.700 0.081 0.000 3.165 221 S HA -0.051 4.392 4.470 -0.046 0.000 0.221 221 S C -0.391 174.212 174.600 0.005 0.000 0.496 221 S CA -0.116 58.078 58.200 -0.010 0.000 0.652 221 S CB -1.072 61.893 63.200 -0.391 0.000 0.797 221 S HN 0.900 nan 8.310 nan 0.000 0.690 222 I N 2.152 122.795 120.570 0.122 0.000 3.707 222 I HA 0.600 4.742 4.170 -0.046 0.000 0.330 222 I C 0.824 177.172 176.117 0.385 0.000 1.572 222 I CA -0.574 60.867 61.300 0.234 0.000 1.104 222 I CB 0.344 38.446 38.000 0.170 0.000 1.240 222 I HN 0.589 nan 8.210 nan 0.000 0.475 223 G N 1.177 110.152 108.800 0.293 0.000 2.476 223 G HA2 0.492 4.425 3.960 -0.046 0.000 0.269 223 G HA3 0.492 4.425 3.960 -0.046 0.000 0.269 223 G C -0.421 174.762 174.900 0.472 0.000 1.195 223 G CA -0.316 44.964 45.100 0.299 0.000 0.843 223 G HN 0.072 nan 8.290 nan 0.000 0.545 224 V N 3.036 123.080 119.914 0.217 0.000 2.364 224 V HA 0.135 4.227 4.120 -0.046 0.000 0.272 224 V C -0.005 176.013 176.094 -0.127 0.000 1.036 224 V CA -1.137 61.215 62.300 0.087 0.000 0.880 224 V CB 0.752 32.552 31.823 -0.039 0.000 0.991 224 V HN 0.613 nan 8.190 nan 0.000 0.460 225 N N 6.143 124.491 118.700 -0.586 0.000 2.508 225 N HA 0.265 4.977 4.740 -0.046 0.000 0.264 225 N C -2.550 172.754 175.510 -0.344 0.000 1.216 225 N CA -1.500 51.241 53.050 -0.516 0.000 0.943 225 N CB 0.520 38.551 38.487 -0.760 0.000 1.113 225 N HN 0.360 nan 8.380 nan 0.000 0.447 226 P HA 0.084 nan 4.420 nan 0.000 0.263 226 P C 0.780 178.099 177.300 0.031 0.000 1.195 226 P CA 0.652 63.745 63.100 -0.012 0.000 0.762 226 P CB 0.336 32.058 31.700 0.037 0.000 0.799 227 G N 2.164 111.008 108.800 0.074 0.000 2.254 227 G HA2 -0.261 3.671 3.960 -0.046 0.000 0.225 227 G HA3 -0.261 3.671 3.960 -0.046 0.000 0.225 227 G C 0.080 175.127 174.900 0.244 0.000 1.003 227 G CA -0.562 44.641 45.100 0.173 0.000 0.622 227 G HN 0.498 nan 8.290 nan 0.000 0.507 228 Y N 1.846 122.055 120.300 -0.152 0.000 2.811 228 Y HA 0.198 4.719 4.550 -0.048 0.000 0.334 228 Y C 1.156 177.095 175.900 0.064 0.000 1.247 228 Y CA 0.542 58.569 58.100 -0.121 0.000 1.526 228 Y CB 0.489 38.933 38.460 -0.027 0.000 1.284 228 Y HN 0.110 nan 8.280 nan 0.000 0.586 229 K N 4.973 125.519 120.400 0.244 0.000 2.234 229 K HA 0.278 4.571 4.320 -0.046 0.000 0.277 229 K C -0.156 176.500 176.600 0.093 0.000 1.038 229 K CA -0.391 55.983 56.287 0.146 0.000 0.888 229 K CB 0.587 33.166 32.500 0.133 0.000 1.091 229 K HN 0.770 nan 8.250 nan 0.000 0.467 230 L N 3.427 124.674 121.223 0.041 0.000 2.616 230 L HA 0.189 4.502 4.340 -0.046 0.000 0.229 230 L C -0.269 176.589 176.870 -0.019 0.000 1.110 230 L CA -0.193 54.650 54.840 0.005 0.000 0.884 230 L CB 0.917 42.937 42.059 -0.065 0.000 1.115 230 L HN 0.293 nan 8.230 nan 0.000 0.481 231 V N 0.166 120.073 119.914 -0.013 0.000 2.487 231 V HA 0.275 4.367 4.120 -0.046 0.000 0.298 231 V C -0.583 175.510 176.094 -0.002 0.000 1.028 231 V CA -0.808 61.483 62.300 -0.015 0.000 0.860 231 V CB 1.575 33.387 31.823 -0.019 0.000 0.991 231 V HN 0.237 nan 8.190 nan 0.000 0.427 232 D N 2.575 122.972 120.400 -0.005 0.000 2.689 232 D HA -0.172 4.440 4.640 -0.046 0.000 0.237 232 D C 0.340 176.648 176.300 0.013 0.000 1.148 232 D CA 0.674 54.676 54.000 0.003 0.000 0.656 232 D CB -0.562 40.243 40.800 0.008 0.000 1.050 232 D HN 0.705 nan 8.370 nan 0.000 0.426 233 N N 1.010 119.713 118.700 0.005 0.000 2.475 233 N HA -0.015 4.697 4.740 -0.046 0.000 0.267 233 N C 1.452 176.991 175.510 0.049 0.000 1.169 233 N CA -0.348 52.722 53.050 0.033 0.000 0.947 233 N CB 0.563 39.049 38.487 -0.003 0.000 1.061 233 N HN 0.046 nan 8.380 nan 0.000 0.466 234 I N 2.688 123.298 120.570 0.067 0.000 2.226 234 I HA -0.230 3.913 4.170 -0.046 0.000 0.245 234 I C 2.139 178.304 176.117 0.080 0.000 1.100 234 I CA 1.494 62.831 61.300 0.062 0.000 1.374 234 I CB -1.423 36.609 38.000 0.052 0.000 1.057 234 I HN 0.658 nan 8.210 nan 0.000 0.413 235 T N -3.498 111.132 114.554 0.128 0.000 3.037 235 T HA -0.062 4.260 4.350 -0.046 0.000 0.252 235 T C 0.833 175.641 174.700 0.181 0.000 1.073 235 T CA 0.213 62.403 62.100 0.150 0.000 1.091 235 T CB -0.181 68.806 68.868 0.199 0.000 0.935 235 T HN 0.380 nan 8.240 nan 0.000 0.488 236 Y N 1.725 122.006 120.300 -0.031 0.000 2.535 236 Y HA 0.338 4.859 4.550 -0.048 0.000 0.351 236 Y C -2.542 173.271 175.900 -0.144 0.000 1.050 236 Y CA -2.755 55.235 58.100 -0.183 0.000 1.168 236 Y CB 1.592 39.727 38.460 -0.542 0.000 1.116 236 Y HN 0.017 nan 8.280 nan 0.000 0.654 237 P HA -0.173 nan 4.420 nan 0.000 0.217 237 P C 0.525 177.763 177.300 -0.104 0.000 1.148 237 P CA 1.625 64.710 63.100 -0.025 0.000 0.828 237 P CB 0.215 31.922 31.700 0.011 0.000 0.783 238 K N -1.005 119.337 120.400 -0.097 0.000 2.476 238 K HA 0.112 4.405 4.320 -0.046 0.000 0.196 238 K C 1.765 178.138 176.600 -0.378 0.000 1.025 238 K CA -0.146 56.059 56.287 -0.136 0.000 1.138 238 K CB -0.482 32.013 32.500 -0.008 0.000 0.860 238 K HN 0.196 nan 8.250 nan 0.000 0.515 239 I N 1.205 121.258 120.570 -0.861 0.000 2.118 239 I HA -0.383 3.760 4.170 -0.046 0.000 0.241 239 I C 2.172 178.123 176.117 -0.277 0.000 1.070 239 I CA 1.670 62.291 61.300 -1.132 0.000 1.327 239 I CB -0.043 37.271 38.000 -1.142 0.000 1.034 239 I HN 0.199 nan 8.210 nan 0.000 0.405 240 A N 0.085 122.858 122.820 -0.079 0.000 1.898 240 A HA -0.195 4.098 4.320 -0.046 0.000 0.216 240 A C 2.104 179.709 177.584 0.036 0.000 1.181 240 A CA 1.625 53.750 52.037 0.146 0.000 0.620 240 A CB -0.591 18.503 19.000 0.156 0.000 0.819 240 A HN 0.518 nan 8.150 nan 0.000 0.442 241 E N 0.538 120.724 120.200 -0.023 0.000 2.153 241 E HA -0.159 4.163 4.350 -0.046 0.000 0.194 241 E C 1.416 177.997 176.600 -0.031 0.000 0.988 241 E CA 1.269 57.661 56.400 -0.014 0.000 0.811 241 E CB -0.443 29.245 29.700 -0.019 0.000 0.746 241 E HN 0.572 nan 8.360 nan 0.000 0.466 242 D N -0.315 120.037 120.400 -0.081 0.000 2.097 242 D HA -0.120 4.493 4.640 -0.046 0.000 0.197 242 D C 1.919 178.144 176.300 -0.124 0.000 0.984 242 D CA 0.835 54.787 54.000 -0.080 0.000 0.826 242 D CB -0.406 40.334 40.800 -0.098 0.000 0.973 242 D HN 0.252 nan 8.370 nan 0.000 0.460 243 Y N 1.219 121.347 120.300 -0.285 0.000 2.181 243 Y HA -0.159 4.362 4.550 -0.048 0.000 0.288 243 Y C 2.359 177.949 175.900 -0.517 0.000 1.146 243 Y CA 1.261 59.052 58.100 -0.514 0.000 1.164 243 Y CB 0.024 37.783 38.460 -1.169 0.000 0.982 243 Y HN -0.088 nan 8.280 nan 0.000 0.515 244 K N -0.927 119.305 120.400 -0.280 0.000 2.063 244 K HA -0.265 4.028 4.320 -0.046 0.000 0.208 244 K C 2.087 178.693 176.600 0.010 0.000 1.048 244 K CA 1.630 57.864 56.287 -0.089 0.000 0.928 244 K CB -0.439 32.085 32.500 0.040 0.000 0.713 244 K HN 0.482 nan 8.250 nan 0.000 0.442 245 H N 0.366 119.392 119.070 -0.072 0.000 2.353 245 H HA -0.044 4.493 4.556 -0.031 0.000 0.300 245 H C 1.835 177.130 175.328 -0.055 0.000 1.090 245 H CA 1.496 57.515 56.048 -0.048 0.000 1.327 245 H CB 0.330 30.062 29.762 -0.049 0.000 1.383 245 H HN 0.059 nan 8.280 nan 0.000 0.508 246 S N 0.492 116.128 115.700 -0.107 0.000 2.383 246 S HA -0.120 4.322 4.470 -0.046 0.000 0.229 246 S C 2.316 176.830 174.600 -0.143 0.000 1.030 246 S CA 1.204 59.310 58.200 -0.156 0.000 1.002 246 S CB -0.161 62.977 63.200 -0.104 0.000 0.829 246 S HN 0.354 nan 8.310 nan 0.000 0.467 247 I N 1.329 121.840 120.570 -0.098 0.000 2.226 247 I HA -0.207 3.935 4.170 -0.046 0.000 0.245 247 I C 2.503 178.577 176.117 -0.072 0.000 1.100 247 I CA 1.216 62.486 61.300 -0.050 0.000 1.374 247 I CB -0.251 37.765 38.000 0.027 0.000 1.057 247 I HN 0.239 nan 8.210 nan 0.000 0.413 248 K N 0.964 121.307 120.400 -0.094 0.000 2.026 248 K HA -0.174 4.119 4.320 -0.046 0.000 0.208 248 K C 2.101 178.608 176.600 -0.154 0.000 1.048 248 K CA 1.622 57.849 56.287 -0.100 0.000 0.929 248 K CB -0.050 32.402 32.500 -0.080 0.000 0.713 248 K HN 0.089 nan 8.250 nan 0.000 0.439 249 V N 1.745 121.498 119.914 -0.269 0.000 2.287 249 V HA -0.263 3.829 4.120 -0.046 0.000 0.248 249 V C 2.341 178.335 176.094 -0.165 0.000 1.053 249 V CA 1.753 63.907 62.300 -0.243 0.000 1.027 249 V CB -0.360 31.267 31.823 -0.327 0.000 0.646 249 V HN 0.333 nan 8.190 nan 0.000 0.447 250 L N -0.570 120.568 121.223 -0.141 0.000 2.109 250 L HA -0.122 4.191 4.340 -0.046 0.000 0.207 250 L C 2.478 179.297 176.870 -0.085 0.000 1.086 250 L CA 1.351 56.128 54.840 -0.105 0.000 0.760 250 L CB -0.579 41.439 42.059 -0.067 0.000 0.910 250 L HN 0.362 nan 8.230 nan 0.000 0.437 251 E N -0.089 120.066 120.200 -0.075 0.000 2.338 251 E HA -0.087 4.235 4.350 -0.046 0.000 0.197 251 E C 0.939 177.503 176.600 -0.059 0.000 1.007 251 E CA 0.725 57.088 56.400 -0.060 0.000 0.849 251 E CB 0.146 29.818 29.700 -0.047 0.000 0.774 251 E HN 0.527 nan 8.360 nan 0.000 0.506 255 R N 2.755 123.228 120.500 -0.045 0.000 2.570 255 R HA 0.354 4.667 4.340 -0.046 0.000 0.277 255 R C -1.361 174.933 176.300 -0.010 0.000 1.039 255 R CA 0.460 56.550 56.100 -0.016 0.000 1.065 255 R CB 0.676 30.977 30.300 0.002 0.000 0.964 255 R HN 0.697 nan 8.270 nan 0.000 0.428 256 c N 6.136 124.740 118.600 0.007 0.000 2.919 256 c HA 0.284 4.826 4.570 -0.046 0.000 0.337 256 c C 0.141 174.268 174.090 0.062 0.000 1.039 256 c CA -0.759 55.584 56.329 0.023 0.000 1.373 256 c CB 0.399 42.894 42.510 -0.024 0.000 1.843 256 c HN 0.957 nan 8.230 nan 0.000 0.493 257 D N 2.435 122.902 120.400 0.111 0.000 2.320 257 D HA 0.191 4.803 4.640 -0.046 0.000 0.228 257 D C 0.421 176.801 176.300 0.133 0.000 0.978 257 D CA 1.049 55.144 54.000 0.159 0.000 0.905 257 D CB 0.246 41.225 40.800 0.298 0.000 1.051 257 D HN 0.548 nan 8.370 nan 0.000 0.471 258 I N 2.055 122.696 120.570 0.120 0.000 2.291 258 I HA 0.074 4.217 4.170 -0.046 0.000 0.290 258 I C -0.647 175.556 176.117 0.144 0.000 1.050 258 I CA -0.710 60.650 61.300 0.101 0.000 1.245 258 I CB 0.838 38.860 38.000 0.037 0.000 1.405 258 I HN -0.168 nan 8.210 nan 0.000 0.478 259 F N 9.078 129.028 119.950 -0.001 0.000 2.390 259 F HA 0.600 5.105 4.527 -0.038 0.000 0.361 259 F C -0.961 174.712 175.800 -0.212 0.000 1.124 259 F CA -0.708 57.270 58.000 -0.037 0.000 1.149 259 F CB 0.132 39.162 39.000 0.050 0.000 1.160 259 F HN 0.200 nan 8.300 nan 0.000 0.501 260 L N 4.489 125.497 121.223 -0.357 0.000 2.250 260 L HA 0.988 5.300 4.340 -0.046 0.000 0.252 260 L C 0.115 176.661 176.870 -0.540 0.000 1.054 260 L CA -1.079 53.128 54.840 -1.055 0.000 0.856 260 L CB 2.125 43.672 42.059 -0.853 0.000 1.443 260 L HN 0.692 nan 8.230 nan 0.000 0.427 261 G N -1.157 107.403 108.800 -0.399 0.000 2.550 261 G HA2 0.349 4.282 3.960 -0.046 0.000 0.293 261 G HA3 0.349 4.282 3.960 -0.046 0.000 0.293 261 G C -0.013 175.062 174.900 0.292 0.000 1.402 261 G CA 0.276 45.434 45.100 0.096 0.000 0.784 261 G HN 0.585 nan 8.290 nan 0.000 0.482 262 S N -1.065 114.768 115.700 0.222 0.000 2.481 262 S HA 0.109 4.551 4.470 -0.046 0.000 0.231 262 S C 0.606 175.282 174.600 0.127 0.000 0.996 262 S CA 0.611 58.873 58.200 0.103 0.000 0.942 262 S CB -0.231 62.801 63.200 -0.281 0.000 0.768 262 S HN 0.580 nan 8.310 nan 0.000 0.520 263 H N -0.505 118.732 119.070 0.278 0.000 2.600 263 H HA 0.570 5.098 4.556 -0.047 0.000 0.357 263 H C 1.105 176.498 175.328 0.109 0.000 1.106 263 H CA -0.125 56.055 56.048 0.220 0.000 1.193 263 H CB 2.005 31.879 29.762 0.186 0.000 1.594 263 H HN 0.211 nan 8.280 nan 0.000 0.526 264 A N 2.800 125.649 122.820 0.048 0.000 1.917 264 A HA -0.178 4.115 4.320 -0.046 0.000 0.219 264 A C 2.356 179.576 177.584 -0.607 0.000 1.182 264 A CA 2.028 53.777 52.037 -0.479 0.000 0.633 264 A CB -1.069 17.698 19.000 -0.389 0.000 0.819 264 A HN 0.850 nan 8.150 nan 0.000 0.448 265 G N -0.952 107.716 108.800 -0.219 0.000 2.470 265 G HA2 -0.183 3.750 3.960 -0.046 0.000 0.220 265 G HA3 -0.183 3.750 3.960 -0.046 0.000 0.220 265 G C 1.534 176.331 174.900 -0.171 0.000 1.121 265 G CA 1.102 46.099 45.100 -0.170 0.000 0.766 265 G HN 0.522 nan 8.290 nan 0.000 0.553 266 M N -0.153 119.355 119.600 -0.154 0.000 2.159 266 M HA 0.084 4.537 4.480 -0.046 0.000 0.263 266 M C 1.736 177.791 176.300 -0.408 0.000 1.063 266 M CA 1.213 56.354 55.300 -0.265 0.000 1.110 266 M CB -0.114 32.363 32.600 -0.205 0.000 1.374 266 M HN 0.461 nan 8.290 nan 0.000 0.411 267 F N -2.253 117.367 119.950 -0.550 0.000 2.698 267 F HA 0.436 4.939 4.527 -0.041 0.000 0.304 267 F C -0.090 175.492 175.800 -0.363 0.000 1.108 267 F CA -0.795 56.696 58.000 -0.849 0.000 1.263 267 F CB -0.263 37.911 39.000 -1.376 0.000 1.013 267 F HN 0.005 nan 8.300 nan 0.000 0.532 268 D N 1.255 121.387 120.400 -0.446 0.000 2.746 268 D HA -0.233 4.380 4.640 -0.046 0.000 0.236 268 D C 1.027 177.128 176.300 -0.332 0.000 1.129 268 D CA 0.877 54.705 54.000 -0.287 0.000 0.691 268 D CB -1.200 39.533 40.800 -0.111 0.000 1.077 268 D HN 0.497 nan 8.370 nan 0.000 0.432 269 L N 0.808 121.642 121.223 -0.647 0.000 1.997 269 L HA -0.207 4.105 4.340 -0.046 0.000 0.216 269 L C 2.197 179.002 176.870 -0.108 0.000 1.074 269 L CA 2.430 57.025 54.840 -0.408 0.000 0.763 269 L CB -0.386 41.168 42.059 -0.842 0.000 0.890 269 L HN 0.233 nan 8.230 nan 0.000 0.434 270 K N -0.487 119.839 120.400 -0.123 0.000 2.009 270 K HA -0.147 4.145 4.320 -0.046 0.000 0.210 270 K C 1.975 178.637 176.600 0.105 0.000 1.049 270 K CA 1.737 58.088 56.287 0.107 0.000 0.929 270 K CB -0.432 32.117 32.500 0.082 0.000 0.714 270 K HN 0.432 nan 8.250 nan 0.000 0.440 271 N N 1.074 119.772 118.700 -0.002 0.000 2.188 271 N HA -0.131 4.582 4.740 -0.046 0.000 0.184 271 N C 1.522 176.983 175.510 -0.083 0.000 1.018 271 N CA 1.172 54.205 53.050 -0.029 0.000 0.858 271 N CB 0.001 38.458 38.487 -0.050 0.000 0.989 271 N HN 0.228 nan 8.380 nan 0.000 0.426 272 K N -0.058 120.249 120.400 -0.156 0.000 2.155 272 K HA -0.120 4.172 4.320 -0.046 0.000 0.203 272 K C 1.895 178.331 176.600 -0.273 0.000 1.052 272 K CA 0.635 56.695 56.287 -0.378 0.000 0.948 272 K CB -0.184 31.804 32.500 -0.853 0.000 0.728 272 K HN 0.177 nan 8.250 nan 0.000 0.448 273 Y N 1.283 121.530 120.300 -0.087 0.000 2.242 273 Y HA -0.224 4.298 4.550 -0.047 0.000 0.291 273 Y C 1.867 177.714 175.900 -0.087 0.000 1.137 273 Y CA 0.967 59.036 58.100 -0.052 0.000 1.181 273 Y CB -0.160 38.365 38.460 0.107 0.000 0.989 273 Y HN -0.254 nan 8.280 nan 0.000 0.527 274 V N 0.562 120.452 119.914 -0.040 0.000 2.332 274 V HA -0.346 3.747 4.120 -0.046 0.000 0.248 274 V C 2.440 178.420 176.094 -0.190 0.000 1.055 274 V CA 2.138 64.370 62.300 -0.113 0.000 1.038 274 V CB -0.784 31.025 31.823 -0.023 0.000 0.651 274 V HN 0.451 nan 8.190 nan 0.000 0.450 275 L N -0.890 120.228 121.223 -0.176 0.000 2.083 275 L HA -0.181 4.132 4.340 -0.046 0.000 0.209 275 L C 2.439 179.194 176.870 -0.192 0.000 1.083 275 L CA 1.152 55.892 54.840 -0.168 0.000 0.752 275 L CB -0.599 41.360 42.059 -0.168 0.000 0.899 275 L HN 0.348 nan 8.230 nan 0.000 0.433 276 L N -0.537 120.534 121.223 -0.253 0.000 2.017 276 L HA -0.168 4.145 4.340 -0.046 0.000 0.208 276 L C 2.546 179.256 176.870 -0.266 0.000 1.073 276 L CA 1.824 56.532 54.840 -0.221 0.000 0.745 276 L CB -0.523 41.413 42.059 -0.205 0.000 0.894 276 L HN 0.074 nan 8.230 nan 0.000 0.432 277 S N -0.633 114.804 115.700 -0.439 0.000 2.419 277 S HA -0.145 4.298 4.470 -0.046 0.000 0.233 277 S C 1.728 176.219 174.600 -0.182 0.000 1.016 277 S CA 1.132 59.129 58.200 -0.339 0.000 0.974 277 S CB -0.290 62.673 63.200 -0.395 0.000 0.786 277 S HN 0.447 nan 8.310 nan 0.000 0.492 278 K N 0.439 120.742 120.400 -0.163 0.000 2.487 278 K HA 0.180 4.472 4.320 -0.046 0.000 0.192 278 K C 1.187 177.740 176.600 -0.079 0.000 1.027 278 K CA 0.403 56.629 56.287 -0.102 0.000 1.054 278 K CB 0.053 32.497 32.500 -0.092 0.000 0.824 278 K HN 0.399 nan 8.250 nan 0.000 0.510 279 G N 1.797 110.548 108.800 -0.082 0.000 2.141 279 G HA2 -0.318 3.615 3.960 -0.046 0.000 0.242 279 G HA3 -0.318 3.615 3.960 -0.046 0.000 0.242 279 G C -0.006 174.861 174.900 -0.054 0.000 0.982 279 G CA 0.278 45.347 45.100 -0.052 0.000 0.662 279 G HN 0.382 nan 8.290 nan 0.000 0.527 280 Q N 0.883 120.641 119.800 -0.071 0.000 2.454 280 Q HA 0.331 4.643 4.340 -0.046 0.000 0.247 280 Q C 0.694 176.655 176.000 -0.065 0.000 1.028 280 Q CA -0.242 55.519 55.803 -0.071 0.000 0.910 280 Q CB 0.297 28.983 28.738 -0.086 0.000 1.276 280 Q HN 0.354 nan 8.270 nan 0.000 0.489 281 N N 3.637 122.291 118.700 -0.077 0.000 2.411 281 N HA -0.170 4.543 4.740 -0.046 0.000 0.265 281 N C -0.518 174.959 175.510 -0.056 0.000 1.266 281 N CA 0.080 53.074 53.050 -0.093 0.000 0.889 281 N CB 0.179 38.620 38.487 -0.078 0.000 1.069 281 N HN 0.647 nan 8.380 nan 0.000 0.476 282 N N 4.901 123.590 118.700 -0.017 0.000 1.703 282 N HA -0.141 4.572 4.740 -0.046 0.000 0.308 282 N C -1.585 173.907 175.510 -0.029 0.000 1.310 282 N CA -0.439 52.629 53.050 0.030 0.000 0.904 282 N CB 0.461 38.975 38.487 0.044 0.000 1.234 282 N HN 0.516 nan 8.380 nan 0.000 0.486 283 P HA -0.094 nan 4.420 nan 0.000 0.234 283 P C 0.834 177.919 177.300 -0.359 0.000 1.167 283 P CA 0.893 63.841 63.100 -0.254 0.000 0.763 283 P CB -0.049 31.426 31.700 -0.376 0.000 0.835 284 F N -0.617 119.346 119.950 0.022 0.000 2.789 284 F HA 0.034 4.531 4.527 -0.050 0.000 0.300 284 F C 1.247 177.046 175.800 -0.002 0.000 1.132 284 F CA 0.110 58.138 58.000 0.047 0.000 1.404 284 F CB -0.113 38.940 39.000 0.088 0.000 1.114 284 F HN -0.355 nan 8.300 nan 0.000 0.584 285 V N 1.362 121.289 119.914 0.021 0.000 2.387 285 V HA 0.088 4.180 4.120 -0.046 0.000 0.260 285 V C -0.549 175.560 176.094 0.026 0.000 1.054 285 V CA 0.160 62.424 62.300 -0.061 0.000 0.967 285 V CB 0.659 32.334 31.823 -0.247 0.000 1.036 285 V HN 0.096 nan 8.190 nan 0.000 0.481 286 D N 6.661 127.125 120.400 0.107 0.000 2.978 286 D HA 0.268 4.880 4.640 -0.046 0.000 0.268 286 D C -1.400 174.979 176.300 0.131 0.000 1.252 286 D CA -1.159 52.922 54.000 0.136 0.000 0.771 286 D CB 1.518 42.443 40.800 0.209 0.000 1.361 286 D HN 0.255 nan 8.370 nan 0.000 0.558 287 P HA -0.118 nan 4.420 nan 0.000 0.218 287 P C 1.265 178.558 177.300 -0.011 0.000 1.149 287 P CA 0.967 64.088 63.100 0.035 0.000 0.817 287 P CB 0.385 32.117 31.700 0.054 0.000 0.785 288 T N -0.301 114.261 114.554 0.013 0.000 2.812 288 T HA -0.023 4.300 4.350 -0.046 0.000 0.264 288 T C 2.172 176.865 174.700 -0.013 0.000 1.042 288 T CA 1.703 63.803 62.100 0.001 0.000 1.140 288 T CB -1.111 67.769 68.868 0.019 0.000 0.870 288 T HN 0.182 nan 8.240 nan 0.000 0.445 289 G N -0.017 108.804 108.800 0.035 0.000 2.432 289 G HA2 -0.235 3.697 3.960 -0.046 0.000 0.219 289 G HA3 -0.235 3.697 3.960 -0.046 0.000 0.219 289 G C 1.959 176.699 174.900 -0.266 0.000 1.135 289 G CA 0.938 46.082 45.100 0.074 0.000 0.767 289 G HN 0.562 nan 8.290 nan 0.000 0.550 290 c N 0.325 118.605 118.600 -0.534 0.000 2.453 290 c HA 0.075 4.618 4.570 -0.046 0.000 0.277 290 c C 2.818 176.630 174.090 -0.463 0.000 1.262 290 c CA 1.708 57.385 56.329 -1.088 0.000 1.718 290 c CB -0.711 41.450 42.510 -0.582 0.000 2.031 290 c HN 0.547 nan 8.230 nan 0.000 0.480 291 K N 0.338 120.600 120.400 -0.230 0.000 2.057 291 K HA -0.168 4.125 4.320 -0.046 0.000 0.207 291 K C 1.680 178.224 176.600 -0.094 0.000 1.049 291 K CA 2.171 58.383 56.287 -0.126 0.000 0.931 291 K CB -0.352 32.104 32.500 -0.074 0.000 0.714 291 K HN 0.459 nan 8.250 nan 0.000 0.440 292 N N -0.069 118.590 118.700 -0.069 0.000 2.188 292 N HA -0.158 4.555 4.740 -0.046 0.000 0.184 292 N C 1.562 177.079 175.510 0.011 0.000 1.018 292 N CA 1.005 54.047 53.050 -0.013 0.000 0.858 292 N CB -0.445 38.059 38.487 0.029 0.000 0.989 292 N HN 0.306 nan 8.380 nan 0.000 0.426 293 Y N 1.510 121.746 120.300 -0.107 0.000 2.163 293 Y HA -0.002 4.516 4.550 -0.053 0.000 0.288 293 Y C 2.135 178.030 175.900 -0.009 0.000 1.136 293 Y CA 1.215 59.306 58.100 -0.015 0.000 1.147 293 Y CB -0.415 38.062 38.460 0.029 0.000 0.987 293 Y HN -0.057 nan 8.280 nan 0.000 0.509 294 I N 0.318 120.803 120.570 -0.142 0.000 2.226 294 I HA -0.313 3.830 4.170 -0.046 0.000 0.245 294 I C 2.563 178.594 176.117 -0.143 0.000 1.100 294 I CA 1.947 63.153 61.300 -0.157 0.000 1.374 294 I CB -0.483 37.473 38.000 -0.074 0.000 1.057 294 I HN 0.350 nan 8.210 nan 0.000 0.413 295 E N 0.679 120.820 120.200 -0.098 0.000 2.058 295 E HA -0.348 3.975 4.350 -0.046 0.000 0.194 295 E C 2.167 178.730 176.600 -0.062 0.000 0.997 295 E CA 1.689 58.053 56.400 -0.061 0.000 0.801 295 E CB -0.026 29.648 29.700 -0.042 0.000 0.746 295 E HN 0.333 nan 8.360 nan 0.000 0.450 296 Q N 0.698 120.441 119.800 -0.095 0.000 2.084 296 Q HA -0.170 4.143 4.340 -0.046 0.000 0.202 296 Q C 1.899 177.838 176.000 -0.102 0.000 0.978 296 Q CA 1.839 57.594 55.803 -0.081 0.000 0.844 296 Q CB 0.042 28.736 28.738 -0.073 0.000 0.898 296 Q HN 0.051 nan 8.270 nan 0.000 0.426 297 K N -0.119 120.145 120.400 -0.226 0.000 2.103 297 K HA 0.051 4.343 4.320 -0.046 0.000 0.204 297 K C 1.963 178.574 176.600 0.018 0.000 1.052 297 K CA 1.101 57.295 56.287 -0.154 0.000 0.945 297 K CB -0.662 31.659 32.500 -0.299 0.000 0.722 297 K HN 0.303 nan 8.250 nan 0.000 0.443 298 A N 2.247 125.086 122.820 0.031 0.000 1.902 298 A HA -0.185 4.107 4.320 -0.046 0.000 0.217 298 A C 1.937 179.686 177.584 0.275 0.000 1.181 298 A CA 1.622 53.760 52.037 0.169 0.000 0.623 298 A CB -0.424 18.642 19.000 0.110 0.000 0.818 298 A HN 0.263 nan 8.150 nan 0.000 0.443 299 N N 0.578 119.362 118.700 0.140 0.000 2.188 299 N HA -0.116 4.597 4.740 -0.046 0.000 0.184 299 N C 1.047 176.629 175.510 0.120 0.000 1.018 299 N CA 1.470 54.600 53.050 0.133 0.000 0.858 299 N CB -0.462 38.053 38.487 0.048 0.000 0.989 299 N HN 0.431 nan 8.380 nan 0.000 0.426 300 D N 0.188 120.633 120.400 0.076 0.000 2.144 300 D HA -0.132 4.481 4.640 -0.046 0.000 0.199 300 D C 1.695 178.002 176.300 0.012 0.000 0.984 300 D CA 0.445 54.466 54.000 0.035 0.000 0.834 300 D CB -0.401 40.413 40.800 0.023 0.000 0.955 300 D HN 0.248 nan 8.370 nan 0.000 0.465 301 F N 0.440 120.350 119.950 -0.066 0.000 2.102 301 F HA -0.226 4.277 4.527 -0.040 0.000 0.298 301 F C 2.067 177.730 175.800 -0.227 0.000 1.105 301 F CA 1.271 59.142 58.000 -0.214 0.000 1.239 301 F CB -0.596 38.247 39.000 -0.263 0.000 0.991 301 F HN -0.093 nan 8.300 nan 0.000 0.474 302 Y N 0.698 120.865 120.300 -0.221 0.000 2.274 302 Y HA -0.192 4.328 4.550 -0.050 0.000 0.290 302 Y C 2.661 178.404 175.900 -0.261 0.000 1.145 302 Y CA 1.969 59.897 58.100 -0.288 0.000 1.203 302 Y CB -1.030 37.406 38.460 -0.041 0.000 0.984 302 Y HN 0.057 nan 8.280 nan 0.000 0.533 303 T N -0.664 113.856 114.554 -0.056 0.000 2.746 303 T HA -0.210 4.113 4.350 -0.046 0.000 0.267 303 T C 1.724 176.336 174.700 -0.147 0.000 1.039 303 T CA 1.669 63.727 62.100 -0.069 0.000 1.142 303 T CB -0.174 68.672 68.868 -0.038 0.000 0.866 303 T HN 0.247 nan 8.240 nan 0.000 0.444 304 E N 0.837 120.898 120.200 -0.232 0.000 2.107 304 E HA -0.034 4.289 4.350 -0.046 0.000 0.191 304 E C 1.957 178.363 176.600 -0.324 0.000 0.982 304 E CA 0.526 56.779 56.400 -0.245 0.000 0.809 304 E CB -0.484 29.068 29.700 -0.246 0.000 0.756 304 E HN 0.328 nan 8.360 nan 0.000 0.459 305 L N 1.194 122.088 121.223 -0.548 0.000 2.017 305 L HA -0.115 4.198 4.340 -0.046 0.000 0.208 305 L C 2.296 179.014 176.870 -0.254 0.000 1.073 305 L CA 2.205 56.738 54.840 -0.511 0.000 0.745 305 L CB -0.632 40.945 42.059 -0.803 0.000 0.894 305 L HN 0.116 nan 8.230 nan 0.000 0.432 306 K N -0.271 120.018 120.400 -0.185 0.000 2.063 306 K HA -0.290 4.003 4.320 -0.046 0.000 0.208 306 K C 2.342 178.895 176.600 -0.078 0.000 1.048 306 K CA 2.012 58.248 56.287 -0.086 0.000 0.928 306 K CB -0.227 32.246 32.500 -0.045 0.000 0.713 306 K HN 0.354 nan 8.250 nan 0.000 0.442 307 K N 0.468 120.814 120.400 -0.091 0.000 2.097 307 K HA -0.175 4.118 4.320 -0.046 0.000 0.206 307 K C 2.079 178.645 176.600 -0.058 0.000 1.049 307 K CA 1.664 57.912 56.287 -0.064 0.000 0.933 307 K CB 0.069 32.532 32.500 -0.063 0.000 0.717 307 K HN 0.294 nan 8.250 nan 0.000 0.442 308 Q N -0.183 119.569 119.800 -0.080 0.000 2.245 308 Q HA -0.102 4.211 4.340 -0.046 0.000 0.201 308 Q C 1.554 177.526 176.000 -0.048 0.000 0.955 308 Q CA 1.090 56.858 55.803 -0.058 0.000 0.870 308 Q CB 0.262 28.958 28.738 -0.070 0.000 0.945 308 Q HN 0.427 nan 8.270 nan 0.000 0.461 309 E N -0.412 119.753 120.200 -0.059 0.000 2.230 309 E HA -0.065 4.258 4.350 -0.046 0.000 0.192 309 E C 1.393 177.977 176.600 -0.026 0.000 0.987 309 E CA 1.483 57.859 56.400 -0.040 0.000 0.841 309 E CB 0.464 30.138 29.700 -0.043 0.000 0.783 309 E HN 0.342 nan 8.360 nan 0.000 0.481 310 T N -3.273 111.265 114.554 -0.027 0.000 3.130 310 T HA 0.232 4.555 4.350 -0.046 0.000 0.288 310 T C 0.751 175.442 174.700 -0.016 0.000 0.936 310 T CA -0.040 62.049 62.100 -0.018 0.000 0.897 310 T CB 0.691 69.549 68.868 -0.015 0.000 1.178 310 T HN 0.058 nan 8.240 nan 0.000 0.543 311 G N 0.000 108.788 108.800 -0.020 0.000 5.446 311 G HA2 0.000 3.933 3.960 -0.046 0.000 0.244 311 G HA3 0.000 3.933 3.960 -0.046 0.000 0.244 311 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925