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 3m3k_1_E DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.311 176.300 0.018 0.000 0.893 4 R CA 0.000 56.106 56.100 0.010 0.000 0.921 4 R CB 0.000 30.304 30.300 0.007 0.000 0.687 5 T N 4.432 118.996 114.554 0.017 0.000 2.747 5 T HA 0.486 4.836 4.350 -0.000 0.000 0.301 5 T C 0.618 175.341 174.700 0.038 0.000 0.952 5 T CA -0.383 61.732 62.100 0.025 0.000 0.983 5 T CB 0.351 69.224 68.868 0.007 0.000 0.930 5 T HN 0.196 nan 8.240 nan 0.000 0.494 6 I N 1.623 122.232 120.570 0.065 0.000 2.575 6 I HA 0.504 4.674 4.170 -0.000 0.000 0.285 6 I C -0.185 175.978 176.117 0.076 0.000 1.085 6 I CA -0.680 60.655 61.300 0.059 0.000 1.403 6 I CB 0.705 38.734 38.000 0.049 0.000 1.409 6 I HN 0.152 nan 8.210 nan 0.000 0.557 7 V N 7.012 126.952 119.914 0.043 0.000 2.408 7 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 7 V C 0.277 176.390 176.094 0.031 0.000 1.047 7 V CA -0.463 61.860 62.300 0.039 0.000 0.937 7 V CB 0.973 32.807 31.823 0.018 0.000 0.999 7 V HN 0.590 nan 8.190 nan 0.000 0.472 8 V N 4.651 124.598 119.914 0.055 0.000 2.318 8 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 8 V C 0.564 176.642 176.094 -0.027 0.000 1.030 8 V CA -0.189 62.120 62.300 0.015 0.000 0.844 8 V CB 1.443 33.298 31.823 0.054 0.000 1.015 8 V HN 0.932 nan 8.190 nan 0.000 0.460 9 T N 4.075 118.596 114.554 -0.055 0.000 2.897 9 T HA 0.506 4.856 4.350 -0.000 0.000 0.294 9 T C -0.021 174.608 174.700 -0.118 0.000 1.004 9 T CA 0.340 62.392 62.100 -0.081 0.000 1.106 9 T CB 1.094 69.919 68.868 -0.071 0.000 0.949 9 T HN 0.906 nan 8.240 nan 0.000 0.520 10 T N 3.287 117.741 114.554 -0.165 0.000 2.671 10 T HA 0.668 5.018 4.350 -0.000 0.000 0.300 10 T C -1.716 172.829 174.700 -0.257 0.000 1.238 10 T CA -0.707 61.269 62.100 -0.206 0.000 1.020 10 T CB 1.080 69.814 68.868 -0.224 0.000 1.503 10 T HN 0.672 nan 8.240 nan 0.000 0.497 11 I N 1.276 121.672 120.570 -0.290 0.000 2.769 11 I HA 0.554 4.724 4.170 -0.000 0.000 0.298 11 I C -1.248 174.716 176.117 -0.256 0.000 1.128 11 I CA -1.319 59.792 61.300 -0.315 0.000 1.031 11 I CB 1.766 39.456 38.000 -0.517 0.000 1.235 11 I HN 0.587 nan 8.210 nan 0.000 0.423 12 L N 5.919 127.018 121.223 -0.208 0.000 2.407 12 L HA 0.324 4.664 4.340 -0.000 0.000 0.282 12 L C -0.708 176.124 176.870 -0.062 0.000 1.110 12 L CA 0.339 55.088 54.840 -0.152 0.000 0.863 12 L CB 0.094 42.090 42.059 -0.105 0.000 1.207 12 L HN 0.489 nan 8.230 nan 0.000 0.454 13 E N 2.268 122.450 120.200 -0.029 0.000 2.313 13 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 13 E C -1.167 175.460 176.600 0.046 0.000 0.898 13 E CA -0.356 56.091 56.400 0.077 0.000 0.803 13 E CB 1.428 31.225 29.700 0.162 0.000 1.286 13 E HN 0.364 nan 8.360 nan 0.000 0.401 14 S N 5.628 121.303 115.700 -0.042 0.000 2.564 14 S HA 0.293 4.763 4.470 -0.000 0.000 0.278 14 S C -1.946 172.206 174.600 -0.747 0.000 1.333 14 S CA -0.798 57.199 58.200 -0.338 0.000 1.048 14 S CB 0.905 64.011 63.200 -0.157 0.000 0.900 14 S HN 0.495 nan 8.310 nan 0.000 0.505 15 P HA 0.249 nan 4.420 nan 0.000 0.257 15 P C -0.254 176.464 177.300 -0.970 0.000 1.737 15 P CA -0.160 62.191 63.100 -1.249 0.000 1.130 15 P CB -0.060 30.666 31.700 -1.623 0.000 1.572 16 Y N -0.010 120.007 120.300 -0.473 0.000 2.176 16 Y HA 0.039 4.589 4.550 -0.000 0.000 0.291 16 Y C 1.396 177.087 175.900 -0.350 0.000 1.122 16 Y CA 1.129 59.062 58.100 -0.279 0.000 1.128 16 Y CB -0.061 38.325 38.460 -0.123 0.000 1.005 16 Y HN -0.233 nan 8.280 nan 0.000 0.509 17 V N 1.247 121.075 119.914 -0.143 0.000 2.569 17 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 17 V C -0.704 175.273 176.094 -0.194 0.000 1.044 17 V CA -0.848 61.317 62.300 -0.225 0.000 0.874 17 V CB 1.725 33.381 31.823 -0.278 0.000 1.002 17 V HN 0.093 nan 8.190 nan 0.000 0.424 18 M N 3.525 123.034 119.600 -0.151 0.000 2.484 18 M HA 0.564 5.044 4.480 -0.000 0.000 0.289 18 M C -1.434 174.894 176.300 0.047 0.000 1.206 18 M CA -0.697 54.569 55.300 -0.055 0.000 0.892 18 M CB 2.757 35.328 32.600 -0.048 0.000 1.712 18 M HN 0.473 nan 8.290 nan 0.000 0.462 19 Y N 2.118 122.499 120.300 0.135 0.000 2.620 19 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 19 Y C 0.544 176.426 175.900 -0.030 0.000 1.186 19 Y CA 0.435 58.578 58.100 0.072 0.000 1.467 19 Y CB 0.285 38.780 38.460 0.058 0.000 1.262 19 Y HN 0.413 nan 8.280 nan 0.000 0.550 20 K N 3.302 123.708 120.400 0.010 0.000 2.414 20 K HA -0.040 4.280 4.320 -0.000 0.000 0.272 20 K C 0.249 176.769 176.600 -0.134 0.000 0.993 20 K CA -0.337 55.793 56.287 -0.262 0.000 0.964 20 K CB 0.412 32.358 32.500 -0.923 0.000 0.925 20 K HN 0.525 nan 8.250 nan 0.000 0.487 21 K N 3.078 123.446 120.400 -0.054 0.000 2.504 21 K HA -0.206 4.114 4.320 -0.000 0.000 0.278 21 K C -0.401 176.319 176.600 0.199 0.000 1.025 21 K CA 0.414 56.740 56.287 0.066 0.000 1.093 21 K CB 0.080 32.615 32.500 0.058 0.000 0.873 21 K HN 0.594 nan 8.250 nan 0.000 0.483 22 N N 2.711 121.495 118.700 0.141 0.000 2.741 22 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 22 N C -0.829 174.771 175.510 0.151 0.000 1.115 22 N CA 1.061 54.179 53.050 0.113 0.000 0.724 22 N CB -1.384 37.153 38.487 0.083 0.000 1.090 22 N HN 0.653 nan 8.380 nan 0.000 0.558 23 H N -0.435 118.594 119.070 -0.068 0.000 2.542 23 H HA 0.230 4.786 4.556 -0.000 0.000 0.283 23 H C 1.210 176.445 175.328 -0.155 0.000 1.059 23 H CA -0.023 55.983 56.048 -0.071 0.000 1.162 23 H CB 0.533 30.287 29.762 -0.014 0.000 1.539 23 H HN 0.199 nan 8.280 nan 0.000 0.543 24 E N 0.458 120.522 120.200 -0.227 0.000 2.209 24 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 24 E C 1.446 177.902 176.600 -0.240 0.000 0.993 24 E CA 0.978 57.048 56.400 -0.551 0.000 0.819 24 E CB 0.144 29.474 29.700 -0.616 0.000 0.745 24 E HN 0.492 nan 8.360 nan 0.000 0.477 25 Q N -0.408 119.303 119.800 -0.149 0.000 2.408 25 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 25 Q C 0.271 176.223 176.000 -0.081 0.000 0.919 25 Q CA 0.075 55.819 55.803 -0.099 0.000 0.932 25 Q CB 0.315 28.998 28.738 -0.092 0.000 1.058 25 Q HN 0.206 nan 8.270 nan 0.000 0.517 26 L N 1.774 122.943 121.223 -0.089 0.000 2.482 26 L HA 0.056 4.396 4.340 -0.000 0.000 0.242 26 L C 0.772 177.612 176.870 -0.050 0.000 1.210 26 L CA 0.220 55.010 54.840 -0.083 0.000 0.819 26 L CB 0.054 42.044 42.059 -0.115 0.000 1.203 26 L HN 0.120 nan 8.230 nan 0.000 0.495 27 E N -0.797 119.376 120.200 -0.045 0.000 2.207 27 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 27 E C 0.168 176.755 176.600 -0.023 0.000 0.927 27 E CA -0.464 55.922 56.400 -0.024 0.000 0.799 27 E CB 1.497 31.186 29.700 -0.019 0.000 1.172 27 E HN 0.743 nan 8.360 nan 0.000 0.404 28 G N 2.875 111.676 108.800 0.003 0.000 2.569 28 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.259 28 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.259 28 G C 0.336 175.257 174.900 0.034 0.000 1.263 28 G CA 0.260 45.371 45.100 0.019 0.000 0.928 28 G HN 0.632 nan 8.290 nan 0.000 0.572 29 N N 0.623 119.345 118.700 0.036 0.000 2.270 29 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 29 N C 1.897 177.463 175.510 0.093 0.000 1.016 29 N CA 1.204 54.325 53.050 0.118 0.000 0.870 29 N CB -0.249 38.246 38.487 0.012 0.000 0.979 29 N HN 0.593 nan 8.380 nan 0.000 0.431 30 E N 1.390 121.609 120.200 0.031 0.000 2.401 30 E HA -0.081 4.269 4.350 -0.000 0.000 0.199 30 E C 1.355 177.988 176.600 0.054 0.000 1.023 30 E CA 0.244 56.675 56.400 0.052 0.000 0.859 30 E CB 0.079 29.813 29.700 0.056 0.000 0.780 30 E HN 0.332 nan 8.360 nan 0.000 0.523 31 R N -0.832 119.601 120.500 -0.112 0.000 2.152 31 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 31 R C 0.220 176.326 176.300 -0.324 0.000 1.117 31 R CA 0.914 56.864 56.100 -0.251 0.000 0.981 31 R CB 0.071 29.938 30.300 -0.722 0.000 0.870 31 R HN 0.056 nan 8.270 nan 0.000 0.451 32 Y N 0.031 120.353 120.300 0.036 0.000 2.487 32 Y HA 0.293 4.843 4.550 -0.000 0.000 0.337 32 Y C 0.104 175.964 175.900 -0.066 0.000 1.076 32 Y CA -1.383 56.677 58.100 -0.067 0.000 1.115 32 Y CB 1.393 39.781 38.460 -0.121 0.000 1.235 32 Y HN 0.012 nan 8.280 nan 0.000 0.468 33 E N 0.023 120.253 120.200 0.050 0.000 2.446 33 E HA 0.859 5.209 4.350 -0.000 0.000 0.276 33 E C -0.758 175.590 176.600 -0.420 0.000 0.969 33 E CA -1.309 55.061 56.400 -0.050 0.000 0.800 33 E CB 2.665 32.443 29.700 0.131 0.000 1.341 33 E HN 0.886 nan 8.360 nan 0.000 0.460 34 G N -0.380 107.796 108.800 -1.040 0.000 2.351 34 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.353 34 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.353 34 G C -0.632 173.344 174.900 -1.540 0.000 1.358 34 G CA -0.318 43.683 45.100 -1.831 0.000 0.995 34 G HN 0.627 nan 8.290 nan 0.000 0.611 35 Y N -0.081 119.277 120.300 -1.571 0.000 2.128 35 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 35 Y C 2.969 178.749 175.900 -0.201 0.000 1.154 35 Y CA 3.132 60.879 58.100 -0.588 0.000 1.149 35 Y CB -0.388 38.042 38.460 -0.049 0.000 0.976 35 Y HN 0.571 nan 8.280 nan 0.000 0.505 36 C N -1.087 118.271 119.300 0.096 0.000 2.446 36 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 36 C C 2.768 177.690 174.990 -0.113 0.000 1.366 36 C CA 0.806 59.844 59.018 0.032 0.000 1.763 36 C CB -1.127 26.667 27.740 0.090 0.000 1.929 36 C HN 0.505 nan 8.230 nan 0.000 0.509 37 V N 1.327 121.158 119.914 -0.138 0.000 2.295 37 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 37 V C 2.115 178.216 176.094 0.012 0.000 1.049 37 V CA 2.211 64.484 62.300 -0.045 0.000 1.024 37 V CB -0.660 31.141 31.823 -0.038 0.000 0.648 37 V HN 0.458 nan 8.190 nan 0.000 0.447 38 D N -0.107 120.275 120.400 -0.031 0.000 2.117 38 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 38 D C 1.954 178.244 176.300 -0.016 0.000 0.987 38 D CA 1.072 55.100 54.000 0.047 0.000 0.829 38 D CB -0.306 40.560 40.800 0.110 0.000 0.961 38 D HN 0.334 nan 8.370 nan 0.000 0.460 39 L N 1.042 122.143 121.223 -0.204 0.000 2.017 39 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 39 L C 2.133 178.879 176.870 -0.206 0.000 1.073 39 L CA 1.798 56.476 54.840 -0.270 0.000 0.745 39 L CB -0.933 40.859 42.059 -0.445 0.000 0.894 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -1.334 121.363 122.820 -0.205 0.000 1.908 40 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 40 A C 2.334 179.664 177.584 -0.423 0.000 1.181 40 A CA 1.962 53.797 52.037 -0.337 0.000 0.627 40 A CB -1.298 17.526 19.000 -0.293 0.000 0.818 40 A HN 0.658 nan 8.150 nan 0.000 0.445 41 Y N 0.581 120.751 120.300 -0.218 0.000 2.128 41 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 41 Y C 2.392 178.262 175.900 -0.049 0.000 1.154 41 Y CA 2.242 60.321 58.100 -0.035 0.000 1.149 41 Y CB -0.074 38.450 38.460 0.107 0.000 0.976 41 Y HN 0.328 nan 8.280 nan 0.000 0.505 42 E N 0.294 120.484 120.200 -0.018 0.000 2.072 42 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 42 E C 2.372 178.959 176.600 -0.022 0.000 0.985 42 E CA 1.446 57.840 56.400 -0.009 0.000 0.801 42 E CB -0.334 29.416 29.700 0.084 0.000 0.750 42 E HN 0.600 nan 8.360 nan 0.000 0.452 43 I N 1.171 121.666 120.570 -0.125 0.000 2.163 43 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 43 I C 2.501 178.529 176.117 -0.148 0.000 1.085 43 I CA 1.219 62.442 61.300 -0.128 0.000 1.347 43 I CB -0.306 37.584 38.000 -0.184 0.000 1.044 43 I HN 0.006 nan 8.210 nan 0.000 0.408 44 A N 0.356 123.000 122.820 -0.294 0.000 1.933 44 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 44 A C 2.394 179.878 177.584 -0.168 0.000 1.175 44 A CA 1.820 53.709 52.037 -0.245 0.000 0.628 44 A CB -0.530 18.270 19.000 -0.334 0.000 0.814 44 A HN 0.363 nan 8.150 nan 0.000 0.444 45 K N -1.147 119.096 120.400 -0.261 0.000 2.026 45 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 45 K C 1.887 178.347 176.600 -0.233 0.000 1.048 45 K CA 1.578 57.689 56.287 -0.294 0.000 0.929 45 K CB -0.324 31.918 32.500 -0.431 0.000 0.713 45 K HN 0.686 nan 8.250 nan 0.000 0.439 46 H N -0.592 118.399 119.070 -0.131 0.000 2.470 46 H HA -0.012 4.544 4.556 -0.000 0.000 0.289 46 H C 1.986 177.273 175.328 -0.068 0.000 1.033 46 H CA 1.118 57.117 56.048 -0.082 0.000 1.331 46 H CB 0.510 30.231 29.762 -0.069 0.000 1.414 46 H HN 0.035 nan 8.280 nan 0.000 0.545 47 V N 0.355 120.286 119.914 0.030 0.000 3.235 47 V HA -0.046 4.074 4.120 -0.000 0.000 0.259 47 V C 0.689 176.772 176.094 -0.019 0.000 1.133 47 V CA 0.409 62.708 62.300 -0.002 0.000 1.128 47 V CB -0.374 31.435 31.823 -0.025 0.000 0.757 47 V HN 0.449 nan 8.190 nan 0.000 0.469 48 R N 0.665 121.141 120.500 -0.039 0.000 3.184 48 R HA -0.155 4.185 4.340 -0.000 0.000 0.257 48 R C -0.522 175.770 176.300 -0.014 0.000 0.999 48 R CA 0.644 56.721 56.100 -0.038 0.000 0.670 48 R CB -1.765 28.516 30.300 -0.032 0.000 1.197 48 R HN 0.696 nan 8.270 nan 0.000 0.419 49 I N -3.043 117.528 120.570 0.001 0.000 2.730 49 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 49 I C -0.171 176.009 176.117 0.106 0.000 1.089 49 I CA -1.368 59.955 61.300 0.038 0.000 1.041 49 I CB 2.290 40.309 38.000 0.032 0.000 1.235 49 I HN -0.108 nan 8.210 nan 0.000 0.423 50 K N 3.430 123.888 120.400 0.098 0.000 2.174 50 K HA 0.518 4.838 4.320 -0.000 0.000 0.275 50 K C -1.451 175.258 176.600 0.182 0.000 1.015 50 K CA -0.454 55.900 56.287 0.111 0.000 0.933 50 K CB 1.247 33.764 32.500 0.028 0.000 1.025 50 K HN 0.649 nan 8.250 nan 0.000 0.463 51 Y N -0.969 119.334 120.300 0.004 0.000 2.562 51 Y HA 0.599 5.149 4.550 -0.000 0.000 0.345 51 Y C -1.272 174.642 175.900 0.024 0.000 1.045 51 Y CA -1.594 56.509 58.100 0.005 0.000 1.028 51 Y CB 1.291 39.748 38.460 -0.005 0.000 1.297 51 Y HN 0.309 nan 8.280 nan 0.000 0.463 52 K N 2.780 123.201 120.400 0.035 0.000 2.413 52 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 52 K C -1.758 174.903 176.600 0.102 0.000 0.946 52 K CA -0.531 55.747 56.287 -0.015 0.000 0.823 52 K CB 1.127 33.628 32.500 0.001 0.000 1.109 52 K HN 0.885 nan 8.250 nan 0.000 0.427 53 L N 2.756 124.052 121.223 0.121 0.000 2.410 53 L HA 0.284 4.624 4.340 -0.000 0.000 0.273 53 L C 0.024 176.909 176.870 0.025 0.000 1.152 53 L CA -0.295 54.599 54.840 0.089 0.000 0.855 53 L CB 1.339 43.438 42.059 0.068 0.000 1.129 53 L HN 0.632 nan 8.230 nan 0.000 0.463 54 S N 4.595 120.269 115.700 -0.044 0.000 2.707 54 S HA 0.450 4.920 4.470 -0.000 0.000 0.312 54 S C -0.322 174.207 174.600 -0.118 0.000 1.116 54 S CA -0.817 57.359 58.200 -0.040 0.000 1.078 54 S CB 0.506 63.701 63.200 -0.009 0.000 0.997 54 S HN 0.334 nan 8.310 nan 0.000 0.477 55 I N 4.838 125.324 120.570 -0.141 0.000 2.587 55 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 55 I C 0.974 177.035 176.117 -0.094 0.000 1.134 55 I CA -0.050 61.145 61.300 -0.175 0.000 1.410 55 I CB 0.612 38.516 38.000 -0.161 0.000 1.392 55 I HN 0.462 nan 8.210 nan 0.000 0.545 56 V N 8.008 127.854 119.914 -0.113 0.000 2.617 56 V HA 0.065 4.185 4.120 -0.000 0.000 0.304 56 V C 1.635 177.705 176.094 -0.041 0.000 1.040 56 V CA 0.871 63.128 62.300 -0.072 0.000 1.149 56 V CB 1.107 32.872 31.823 -0.097 0.000 0.914 56 V HN 1.027 nan 8.190 nan 0.000 0.487 57 G N 4.890 113.684 108.800 -0.010 0.000 2.446 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 57 G C 0.881 175.787 174.900 0.010 0.000 1.168 57 G CA 0.979 46.084 45.100 0.008 0.000 0.771 57 G HN 1.004 nan 8.290 nan 0.000 0.551 58 D N -0.501 119.906 120.400 0.012 0.000 2.349 58 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 58 D C 1.727 178.034 176.300 0.011 0.000 1.029 58 D CA 0.628 54.641 54.000 0.021 0.000 0.879 58 D CB -0.721 40.100 40.800 0.036 0.000 0.906 58 D HN 0.558 nan 8.370 nan 0.000 0.528 59 G N 0.161 108.948 108.800 -0.022 0.000 2.179 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 59 G C -0.007 174.853 174.900 -0.067 0.000 1.010 59 G CA 0.457 45.526 45.100 -0.051 0.000 0.736 59 G HN 0.498 nan 8.290 nan 0.000 0.513 60 K N -1.573 118.793 120.400 -0.057 0.000 2.221 60 K HA 0.593 4.913 4.320 -0.000 0.000 0.243 60 K C 0.604 177.152 176.600 -0.088 0.000 0.968 60 K CA -1.071 55.217 56.287 0.001 0.000 0.846 60 K CB 1.255 33.809 32.500 0.090 0.000 1.141 60 K HN 0.011 nan 8.250 nan 0.000 0.434 61 Y N 0.611 120.951 120.300 0.067 0.000 2.153 61 Y HA 0.040 4.590 4.550 -0.000 0.000 0.289 61 Y C 1.178 177.141 175.900 0.105 0.000 1.127 61 Y CA 1.207 59.343 58.100 0.060 0.000 1.131 61 Y CB 0.449 38.943 38.460 0.056 0.000 0.995 61 Y HN 0.806 nan 8.280 nan 0.000 0.505 62 G N -0.794 108.198 108.800 0.320 0.000 2.177 62 G HA2 0.485 4.445 3.960 -0.000 0.000 0.202 62 G HA3 0.485 4.445 3.960 -0.000 0.000 0.202 62 G C -1.751 173.414 174.900 0.443 0.000 1.581 62 G CA -0.452 44.862 45.100 0.358 0.000 0.983 62 G HN 0.431 nan 8.290 nan 0.000 0.689 63 A N 2.186 125.218 122.820 0.354 0.000 2.594 63 A HA 0.950 5.270 4.320 -0.000 0.000 0.291 63 A C -0.311 177.081 177.584 -0.320 0.000 1.105 63 A CA -0.814 51.272 52.037 0.082 0.000 0.694 63 A CB 1.827 20.838 19.000 0.019 0.000 1.291 63 A HN 1.209 nan 8.150 nan 0.000 0.410 64 R N 1.250 121.214 120.500 -0.893 0.000 2.255 64 R HA 0.307 4.647 4.340 -0.000 0.000 0.326 64 R C -0.970 175.050 176.300 -0.467 0.000 0.986 64 R CA -0.490 54.972 56.100 -1.063 0.000 0.847 64 R CB 0.744 30.065 30.300 -1.631 0.000 1.111 64 R HN 0.794 nan 8.270 nan 0.000 0.452 65 D N 5.897 126.127 120.400 -0.285 0.000 2.472 65 D HA 0.005 4.645 4.640 -0.000 0.000 0.248 65 D C -1.637 174.569 176.300 -0.157 0.000 1.174 65 D CA -1.814 52.090 54.000 -0.160 0.000 0.883 65 D CB 1.575 42.319 40.800 -0.093 0.000 1.149 65 D HN 0.357 nan 8.370 nan 0.000 0.488 66 P HA -0.103 nan 4.420 nan 0.000 0.218 66 P C 0.852 178.114 177.300 -0.064 0.000 1.148 66 P CA 1.082 64.127 63.100 -0.092 0.000 0.822 66 P CB 0.415 32.080 31.700 -0.058 0.000 0.784 67 E N -0.749 119.420 120.200 -0.052 0.000 2.012 67 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 67 E C 2.033 178.612 176.600 -0.035 0.000 0.977 67 E CA 1.859 58.238 56.400 -0.034 0.000 0.832 67 E CB -0.852 28.833 29.700 -0.025 0.000 0.790 67 E HN 0.255 nan 8.360 nan 0.000 0.466 68 T N -0.799 113.732 114.554 -0.037 0.000 2.977 68 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 68 T C 0.965 175.649 174.700 -0.027 0.000 1.105 68 T CA 1.126 63.209 62.100 -0.028 0.000 1.116 68 T CB -0.111 68.739 68.868 -0.029 0.000 0.878 68 T HN 0.083 nan 8.240 nan 0.000 0.509 69 K N -0.405 119.956 120.400 -0.065 0.000 3.274 69 K HA -0.101 4.219 4.320 -0.000 0.000 0.300 69 K C -0.568 175.991 176.600 -0.068 0.000 1.230 69 K CA 0.505 56.737 56.287 -0.093 0.000 0.884 69 K CB -1.756 30.732 32.500 -0.021 0.000 1.242 69 K HN 0.473 nan 8.250 nan 0.000 0.467 70 I N 1.034 121.582 120.570 -0.038 0.000 2.337 70 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 70 I C 0.654 176.825 176.117 0.090 0.000 1.046 70 I CA -0.305 61.051 61.300 0.093 0.000 1.324 70 I CB 0.072 38.084 38.000 0.021 0.000 1.409 70 I HN 0.090 nan 8.210 nan 0.000 0.494 71 W N 7.133 128.618 121.300 0.308 0.000 2.253 71 W HA 0.096 4.756 4.660 0.000 0.000 0.322 71 W C 0.867 177.534 176.519 0.246 0.000 1.342 71 W CA -0.040 57.434 57.345 0.215 0.000 1.218 71 W CB 0.332 29.846 29.460 0.090 0.000 1.205 71 W HN 0.561 nan 8.180 nan 0.000 0.551 72 N N 1.999 120.920 118.700 0.369 0.000 2.725 72 N HA 0.781 5.521 4.740 -0.000 0.000 0.312 72 N C 0.573 176.229 175.510 0.243 0.000 1.295 72 N CA 0.010 53.211 53.050 0.251 0.000 0.914 72 N CB -0.006 38.566 38.487 0.142 0.000 1.177 72 N HN 0.674 nan 8.380 nan 0.000 0.601 73 G N -0.776 108.113 108.800 0.149 0.000 2.641 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 73 G C 0.628 175.568 174.900 0.066 0.000 1.315 73 G CA 0.489 45.644 45.100 0.092 0.000 0.907 73 G HN 0.671 nan 8.290 nan 0.000 0.572 74 M N -0.549 119.055 119.600 0.007 0.000 2.159 74 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 74 M C 2.784 179.066 176.300 -0.031 0.000 1.063 74 M CA 1.932 57.214 55.300 -0.030 0.000 1.110 74 M CB -0.502 32.056 32.600 -0.070 0.000 1.374 74 M HN 0.393 nan 8.290 nan 0.000 0.411 75 V N 0.253 120.169 119.914 0.004 0.000 2.287 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 75 V C 2.589 178.600 176.094 -0.138 0.000 1.053 75 V CA 2.256 64.481 62.300 -0.126 0.000 1.027 75 V CB -1.720 30.027 31.823 -0.127 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.312 108.544 108.800 0.093 0.000 2.440 76 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 76 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 76 G C 1.443 176.422 174.900 0.133 0.000 1.154 76 G CA 0.819 46.046 45.100 0.212 0.000 0.767 76 G HN 0.492 nan 8.290 nan 0.000 0.552 77 E N 0.405 120.651 120.200 0.077 0.000 2.118 77 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 77 E C 2.654 179.237 176.600 -0.029 0.000 0.992 77 E CA 0.581 57.008 56.400 0.045 0.000 0.804 77 E CB -0.321 29.382 29.700 0.006 0.000 0.741 77 E HN 0.477 nan 8.360 nan 0.000 0.458 78 L N -0.039 121.114 121.223 -0.117 0.000 2.095 78 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 78 L C 2.505 179.233 176.870 -0.238 0.000 1.080 78 L CA 0.469 55.203 54.840 -0.176 0.000 0.759 78 L CB -0.313 41.601 42.059 -0.242 0.000 0.914 78 L HN -0.030 nan 8.230 nan 0.000 0.439 79 V N -1.034 118.654 119.914 -0.376 0.000 2.427 79 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 79 V C 1.797 177.563 176.094 -0.546 0.000 1.051 79 V CA 1.656 63.612 62.300 -0.573 0.000 1.048 79 V CB -0.536 30.752 31.823 -0.891 0.000 0.666 79 V HN 0.364 nan 8.190 nan 0.000 0.456 80 Y N 0.145 120.431 120.300 -0.023 0.000 2.466 80 Y HA 0.459 5.009 4.550 -0.000 0.000 0.272 80 Y C 1.813 177.706 175.900 -0.011 0.000 1.169 80 Y CA 0.113 58.214 58.100 0.001 0.000 1.285 80 Y CB -0.166 38.309 38.460 0.025 0.000 1.078 80 Y HN 0.296 nan 8.280 nan 0.000 0.523 81 G N 0.518 109.340 108.800 0.037 0.000 2.132 81 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.228 81 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.228 81 G C 1.182 176.099 174.900 0.029 0.000 1.000 81 G CA 0.166 45.276 45.100 0.017 0.000 0.693 81 G HN 0.431 nan 8.290 nan 0.000 0.515 82 R N -0.329 120.195 120.500 0.040 0.000 2.290 82 R HA 0.543 4.883 4.340 -0.000 0.000 0.197 82 R C 1.030 177.336 176.300 0.010 0.000 0.913 82 R CA 1.007 57.128 56.100 0.035 0.000 1.040 82 R CB 0.545 30.880 30.300 0.058 0.000 0.992 82 R HN 0.751 nan 8.270 nan 0.000 0.500 83 A N 0.008 122.821 122.820 -0.011 0.000 2.539 83 A HA 0.324 4.644 4.320 -0.000 0.000 0.296 83 A C -0.710 176.848 177.584 -0.043 0.000 1.073 83 A CA -0.792 51.230 52.037 -0.025 0.000 0.700 83 A CB 1.611 20.588 19.000 -0.037 0.000 1.296 83 A HN -0.041 nan 8.150 nan 0.000 0.405 84 D N 0.100 120.478 120.400 -0.037 0.000 2.301 84 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 84 D C 0.085 176.345 176.300 -0.067 0.000 0.979 84 D CA 1.129 55.102 54.000 -0.045 0.000 0.874 84 D CB 0.793 41.579 40.800 -0.023 0.000 0.968 84 D HN 0.479 nan 8.370 nan 0.000 0.510 85 I N -0.080 120.448 120.570 -0.069 0.000 2.842 85 I HA 0.403 4.573 4.170 -0.000 0.000 0.297 85 I C -2.010 174.055 176.117 -0.087 0.000 1.380 85 I CA -0.777 60.470 61.300 -0.087 0.000 1.018 85 I CB 2.206 40.157 38.000 -0.081 0.000 1.311 85 I HN -0.229 nan 8.210 nan 0.000 0.439 86 A N 6.745 129.506 122.820 -0.098 0.000 2.271 86 A HA 0.712 5.032 4.320 -0.000 0.000 0.317 86 A C -1.267 176.283 177.584 -0.058 0.000 1.245 86 A CA -0.428 51.560 52.037 -0.082 0.000 0.857 86 A CB 1.229 20.179 19.000 -0.083 0.000 1.175 86 A HN 0.404 nan 8.150 nan 0.000 0.512 87 V N 2.379 122.244 119.914 -0.082 0.000 2.304 87 V HA 0.715 4.835 4.120 -0.000 0.000 0.278 87 V C 0.326 176.371 176.094 -0.082 0.000 1.018 87 V CA 0.512 62.754 62.300 -0.098 0.000 0.814 87 V CB 0.194 31.916 31.823 -0.168 0.000 1.021 87 V HN 1.370 nan 8.190 nan 0.000 0.440 88 A N 6.519 129.333 122.820 -0.010 0.000 2.586 88 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 88 A C -3.031 174.502 177.584 -0.085 0.000 1.086 88 A CA -1.121 50.875 52.037 -0.068 0.000 0.665 88 A CB 1.729 20.664 19.000 -0.109 0.000 1.279 88 A HN 0.400 nan 8.150 nan 0.000 0.423 89 P HA 0.257 nan 4.420 nan 0.000 0.235 89 P C -0.845 175.926 177.300 -0.881 0.000 1.765 89 P CA 0.275 62.485 63.100 -1.483 0.000 1.034 89 P CB -0.380 30.128 31.700 -1.986 0.000 1.984 90 L N 2.484 123.554 121.223 -0.255 0.000 2.262 90 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 90 L C 0.048 177.025 176.870 0.178 0.000 1.035 90 L CA -0.042 54.868 54.840 0.116 0.000 0.820 90 L CB 0.979 43.208 42.059 0.283 0.000 1.204 90 L HN -0.048 nan 8.230 nan 0.000 0.424 91 T N 6.277 120.901 114.554 0.116 0.000 2.888 91 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 91 T C 0.544 175.070 174.700 -0.290 0.000 1.001 91 T CA 0.145 62.258 62.100 0.020 0.000 1.147 91 T CB -0.026 68.827 68.868 -0.025 0.000 0.931 91 T HN 0.407 nan 8.240 nan 0.000 0.541 92 I N 4.495 124.708 120.570 -0.596 0.000 2.505 92 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 92 I C 1.158 176.945 176.117 -0.549 0.000 1.104 92 I CA 0.036 60.640 61.300 -1.160 0.000 1.387 92 I CB 0.129 37.589 38.000 -0.900 0.000 1.404 92 I HN 0.713 nan 8.210 nan 0.000 0.528 93 T N 2.828 117.154 114.554 -0.381 0.000 2.901 93 T HA 0.339 4.689 4.350 -0.000 0.000 0.293 93 T C 0.507 175.188 174.700 -0.032 0.000 1.084 93 T CA -0.904 61.120 62.100 -0.127 0.000 1.008 93 T CB 1.776 70.634 68.868 -0.017 0.000 1.170 93 T HN 0.357 nan 8.240 nan 0.000 0.509 94 L N 2.453 123.670 121.223 -0.010 0.000 1.994 94 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 94 L C 2.670 179.585 176.870 0.074 0.000 1.071 94 L CA 2.610 57.463 54.840 0.021 0.000 0.745 94 L CB -1.058 41.005 42.059 0.006 0.000 0.892 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 V N -2.312 117.666 119.914 0.108 0.000 2.490 95 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 95 V C 2.576 178.797 176.094 0.212 0.000 1.061 95 V CA 1.869 64.285 62.300 0.193 0.000 1.064 95 V CB -1.082 30.892 31.823 0.252 0.000 0.670 95 V HN 0.479 nan 8.190 nan 0.000 0.461 96 R N 0.376 120.981 120.500 0.175 0.000 2.073 96 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 96 R C 2.403 178.749 176.300 0.078 0.000 1.120 96 R CA 1.579 57.717 56.100 0.063 0.000 0.967 96 R CB -0.391 30.086 30.300 0.295 0.000 0.862 96 R HN 0.578 nan 8.270 nan 0.000 0.436 97 E N 1.251 121.579 120.200 0.213 0.000 2.265 97 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 97 E C 1.171 177.794 176.600 0.038 0.000 0.996 97 E CA 1.226 57.733 56.400 0.178 0.000 0.832 97 E CB 0.111 29.902 29.700 0.152 0.000 0.756 97 E HN 0.340 nan 8.360 nan 0.000 0.491 98 E N -0.996 119.218 120.200 0.023 0.000 2.285 98 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 98 E C 1.630 178.196 176.600 -0.057 0.000 0.997 98 E CA 1.112 57.516 56.400 0.006 0.000 0.845 98 E CB 0.425 30.158 29.700 0.056 0.000 0.782 98 E HN 0.366 nan 8.360 nan 0.000 0.491 99 V N -1.819 117.997 119.914 -0.165 0.000 3.562 99 V HA 0.284 4.404 4.120 -0.000 0.000 0.270 99 V C 0.670 176.551 176.094 -0.354 0.000 1.418 99 V CA -0.381 61.745 62.300 -0.289 0.000 1.033 99 V CB -0.169 31.340 31.823 -0.523 0.000 0.820 99 V HN 0.113 nan 8.190 nan 0.000 0.441 100 I N -2.577 117.781 120.570 -0.354 0.000 3.145 100 I HA 0.776 4.946 4.170 -0.000 0.000 0.313 100 I C -1.543 174.371 176.117 -0.339 0.000 1.122 100 I CA -0.781 60.281 61.300 -0.397 0.000 0.987 100 I CB 2.218 39.880 38.000 -0.564 0.000 1.236 100 I HN -0.195 nan 8.210 nan 0.000 0.453 101 D N 1.812 122.006 120.400 -0.344 0.000 2.163 101 D HA 0.587 5.227 4.640 -0.000 0.000 0.248 101 D C -1.334 174.760 176.300 -0.344 0.000 1.035 101 D CA 0.237 54.107 54.000 -0.216 0.000 0.872 101 D CB 1.843 42.568 40.800 -0.125 0.000 1.183 101 D HN 0.314 nan 8.370 nan 0.000 0.445 102 F N 0.360 120.289 119.950 -0.035 0.000 2.532 102 F HA 0.260 4.787 4.527 -0.000 0.000 0.321 102 F C 1.063 176.866 175.800 0.006 0.000 1.089 102 F CA -0.910 57.086 58.000 -0.008 0.000 0.926 102 F CB 1.498 40.493 39.000 -0.007 0.000 1.168 102 F HN 0.144 nan 8.300 nan 0.000 0.459 103 S N 2.258 118.100 115.700 0.237 0.000 2.596 103 S HA 0.250 4.720 4.470 -0.000 0.000 0.260 103 S C 0.058 174.751 174.600 0.156 0.000 1.336 103 S CA -1.003 57.295 58.200 0.164 0.000 0.993 103 S CB 0.444 63.744 63.200 0.168 0.000 0.923 103 S HN 0.410 nan 8.310 nan 0.000 0.567 104 K N 1.414 121.871 120.400 0.096 0.000 2.494 104 K HA 0.182 4.502 4.320 -0.000 0.000 0.273 104 K C -2.487 174.159 176.600 0.076 0.000 0.970 104 K CA -1.385 54.936 56.287 0.056 0.000 0.963 104 K CB -0.784 31.738 32.500 0.037 0.000 0.913 104 K HN 0.485 nan 8.250 nan 0.000 0.502 105 P HA 0.021 nan 4.420 nan 0.000 0.271 105 P C 0.175 177.481 177.300 0.010 0.000 1.216 105 P CA -0.006 63.043 63.100 -0.085 0.000 0.771 105 P CB 0.119 31.707 31.700 -0.187 0.000 0.864 106 F N 0.842 120.844 119.950 0.087 0.000 2.749 106 F HA 0.500 5.027 4.527 -0.000 0.000 0.300 106 F C 0.452 176.324 175.800 0.120 0.000 1.103 106 F CA -0.139 57.936 58.000 0.126 0.000 1.342 106 F CB 0.138 39.260 39.000 0.202 0.000 1.098 106 F HN 0.100 nan 8.300 nan 0.000 0.586 107 M N 0.595 119.963 119.600 -0.388 0.000 2.365 107 M HA 0.467 4.947 4.480 -0.000 0.000 0.287 107 M C -1.450 174.566 176.300 -0.473 0.000 1.154 107 M CA -0.353 54.750 55.300 -0.328 0.000 0.941 107 M CB 2.119 34.545 32.600 -0.290 0.000 1.704 107 M HN -0.093 nan 8.290 nan 0.000 0.479 108 S N 5.115 120.600 115.700 -0.359 0.000 2.578 108 S HA 0.894 5.364 4.470 -0.000 0.000 0.283 108 S C -0.997 173.352 174.600 -0.418 0.000 1.195 108 S CA -0.794 57.187 58.200 -0.365 0.000 1.050 108 S CB 1.410 64.470 63.200 -0.234 0.000 1.012 108 S HN 0.596 nan 8.310 nan 0.000 0.511 109 L N -0.771 120.192 121.223 -0.433 0.000 2.892 109 L HA 0.991 5.331 4.340 -0.000 0.000 0.269 109 L C -0.549 176.130 176.870 -0.318 0.000 1.058 109 L CA -0.741 53.871 54.840 -0.381 0.000 0.923 109 L CB 1.011 42.763 42.059 -0.511 0.000 1.518 109 L HN 0.784 nan 8.230 nan 0.000 0.402 110 G N -0.015 108.631 108.800 -0.256 0.000 2.690 110 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 110 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 110 G C -1.140 173.602 174.900 -0.263 0.000 1.403 110 G CA -0.864 44.074 45.100 -0.270 0.000 0.864 110 G HN 0.645 nan 8.290 nan 0.000 0.480 111 I N 1.549 121.895 120.570 -0.374 0.000 2.648 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 111 I C 0.893 176.871 176.117 -0.232 0.000 1.153 111 I CA 0.466 61.555 61.300 -0.352 0.000 1.426 111 I CB 1.035 38.663 38.000 -0.621 0.000 1.381 111 I HN 0.579 nan 8.210 nan 0.000 0.571 112 S N 6.090 121.712 115.700 -0.130 0.000 2.697 112 S HA 0.724 5.194 4.470 -0.000 0.000 0.289 112 S C -0.758 173.819 174.600 -0.038 0.000 1.149 112 S CA -0.977 57.183 58.200 -0.067 0.000 0.850 112 S CB 1.745 64.931 63.200 -0.024 0.000 1.151 112 S HN 0.386 nan 8.310 nan 0.000 0.491 113 I N 1.557 122.117 120.570 -0.016 0.000 2.354 113 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 113 I C -0.233 175.899 176.117 0.025 0.000 0.989 113 I CA -0.475 60.816 61.300 -0.015 0.000 1.188 113 I CB 1.678 39.659 38.000 -0.032 0.000 1.342 113 I HN 0.644 nan 8.210 nan 0.000 0.457 114 M N 8.549 128.185 119.600 0.060 0.000 2.180 114 M HA 0.618 5.098 4.480 -0.000 0.000 0.350 114 M C -1.060 175.291 176.300 0.084 0.000 1.125 114 M CA -0.494 54.871 55.300 0.108 0.000 1.031 114 M CB 1.088 33.813 32.600 0.208 0.000 1.623 114 M HN 0.607 nan 8.290 nan 0.000 0.451 115 I N 0.970 121.580 120.570 0.067 0.000 2.846 115 I HA 0.582 4.752 4.170 -0.000 0.000 0.307 115 I C -0.859 175.298 176.117 0.068 0.000 1.053 115 I CA -1.161 60.172 61.300 0.054 0.000 1.050 115 I CB 1.827 39.844 38.000 0.029 0.000 1.239 115 I HN 0.675 nan 8.210 nan 0.000 0.439 116 K N 2.973 123.415 120.400 0.070 0.000 2.350 116 K HA 0.210 4.530 4.320 -0.000 0.000 0.279 116 K C -0.311 176.317 176.600 0.047 0.000 1.027 116 K CA -0.323 56.002 56.287 0.063 0.000 0.969 116 K CB 0.670 33.210 32.500 0.068 0.000 0.954 116 K HN 0.567 nan 8.250 nan 0.000 0.474 117 K N 1.552 121.976 120.400 0.041 0.000 2.524 117 K HA -0.070 4.250 4.320 -0.000 0.000 0.279 117 K C 0.864 177.481 176.600 0.028 0.000 0.993 117 K CA 1.222 57.529 56.287 0.032 0.000 1.030 117 K CB 0.281 32.798 32.500 0.028 0.000 0.891 117 K HN 0.953 nan 8.250 nan 0.000 0.488 118 G N 1.913 110.728 108.800 0.024 0.000 2.217 118 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 118 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 118 G C 0.227 175.139 174.900 0.021 0.000 0.990 118 G CA 0.137 45.250 45.100 0.020 0.000 0.627 118 G HN 0.591 nan 8.290 nan 0.000 0.522 119 T N 3.464 118.033 114.554 0.024 0.000 2.867 119 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 119 T C -1.805 172.903 174.700 0.013 0.000 0.989 119 T CA 0.181 62.295 62.100 0.022 0.000 1.159 119 T CB 1.312 70.196 68.868 0.027 0.000 0.928 119 T HN 0.112 nan 8.240 nan 0.000 0.538 120 P HA 0.258 nan 4.420 nan 0.000 0.232 120 P C -0.741 176.556 177.300 -0.005 0.000 1.738 120 P CA 0.063 63.166 63.100 0.003 0.000 0.948 120 P CB -0.286 31.417 31.700 0.004 0.000 1.943 121 I N 0.978 121.544 120.570 -0.007 0.000 2.499 121 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 121 I C 0.864 176.971 176.117 -0.016 0.000 1.048 121 I CA -0.446 60.842 61.300 -0.021 0.000 1.062 121 I CB 2.432 40.410 38.000 -0.036 0.000 1.238 121 I HN 0.047 nan 8.210 nan 0.000 0.426 122 E N 2.916 123.106 120.200 -0.017 0.000 2.572 122 E HA 0.145 4.495 4.350 -0.000 0.000 0.220 122 E C -0.093 176.502 176.600 -0.010 0.000 0.945 122 E CA 0.036 56.430 56.400 -0.010 0.000 1.070 122 E CB 1.073 30.770 29.700 -0.006 0.000 1.090 122 E HN 0.714 nan 8.360 nan 0.000 0.506 123 S N -1.517 114.172 115.700 -0.018 0.000 2.615 123 S HA 0.524 4.994 4.470 -0.000 0.000 0.268 123 S C 0.621 175.211 174.600 -0.017 0.000 1.146 123 S CA -0.365 57.831 58.200 -0.005 0.000 0.818 123 S CB 1.002 64.204 63.200 0.004 0.000 1.111 123 S HN -0.039 nan 8.310 nan 0.000 0.465 124 A N 0.827 123.669 122.820 0.037 0.000 1.908 124 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 124 A C 1.817 179.406 177.584 0.009 0.000 1.181 124 A CA 2.197 54.275 52.037 0.068 0.000 0.627 124 A CB -1.326 17.874 19.000 0.333 0.000 0.818 124 A HN 0.888 nan 8.150 nan 0.000 0.445 125 E N 0.378 120.584 120.200 0.010 0.000 2.058 125 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 125 E C 1.633 178.212 176.600 -0.035 0.000 0.997 125 E CA 1.500 57.889 56.400 -0.018 0.000 0.801 125 E CB -0.265 29.423 29.700 -0.020 0.000 0.746 125 E HN 0.560 nan 8.360 nan 0.000 0.450 126 D N 0.028 120.404 120.400 -0.039 0.000 2.133 126 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 126 D C 1.924 178.178 176.300 -0.077 0.000 0.997 126 D CA 0.848 54.820 54.000 -0.047 0.000 0.840 126 D CB -0.204 40.572 40.800 -0.040 0.000 0.947 126 D HN 0.159 nan 8.370 nan 0.000 0.452 127 L N 0.253 121.388 121.223 -0.146 0.000 2.056 127 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 127 L C 2.407 179.162 176.870 -0.191 0.000 1.078 127 L CA 1.095 55.769 54.840 -0.278 0.000 0.749 127 L CB -0.320 41.347 42.059 -0.653 0.000 0.901 127 L HN -0.001 nan 8.230 nan 0.000 0.433 128 A N 0.770 123.514 122.820 -0.125 0.000 2.014 128 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 128 A C 2.073 179.666 177.584 0.016 0.000 1.163 128 A CA 1.534 53.574 52.037 0.003 0.000 0.652 128 A CB -0.318 18.707 19.000 0.042 0.000 0.808 128 A HN 0.531 nan 8.150 nan 0.000 0.449 129 K N -0.365 120.028 120.400 -0.010 0.000 2.417 129 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 129 K C 0.099 176.693 176.600 -0.011 0.000 1.023 129 K CA 0.070 56.353 56.287 -0.006 0.000 1.122 129 K CB -0.003 32.492 32.500 -0.010 0.000 0.850 129 K HN 0.584 nan 8.250 nan 0.000 0.521 130 Q N -0.490 119.299 119.800 -0.018 0.000 2.528 130 Q HA 0.368 4.708 4.340 -0.000 0.000 0.289 130 Q C 0.058 176.030 176.000 -0.047 0.000 1.091 130 Q CA -0.795 54.994 55.803 -0.023 0.000 0.797 130 Q CB 1.618 30.345 28.738 -0.018 0.000 1.466 130 Q HN 0.062 nan 8.270 nan 0.000 0.436 131 T N -4.447 110.077 114.554 -0.051 0.000 3.041 131 T HA 0.207 4.556 4.350 -0.000 0.000 0.276 131 T C 0.940 175.608 174.700 -0.054 0.000 0.948 131 T CA 0.284 62.329 62.100 -0.092 0.000 0.885 131 T CB 0.054 68.885 68.868 -0.062 0.000 1.175 131 T HN 0.618 nan 8.240 nan 0.000 0.529 132 E N 1.164 121.352 120.200 -0.019 0.000 2.106 132 E HA 0.117 4.467 4.350 -0.000 0.000 0.192 132 E C 0.004 176.618 176.600 0.023 0.000 0.984 132 E CA 0.674 57.077 56.400 0.005 0.000 0.806 132 E CB -0.026 29.680 29.700 0.010 0.000 0.750 132 E HN 0.605 nan 8.360 nan 0.000 0.458 133 I N 1.557 122.142 120.570 0.024 0.000 2.304 133 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 133 I C 0.093 176.258 176.117 0.080 0.000 1.018 133 I CA -0.810 60.529 61.300 0.066 0.000 1.260 133 I CB 1.391 39.425 38.000 0.058 0.000 1.390 133 I HN 0.055 nan 8.210 nan 0.000 0.475 134 A N 7.090 129.990 122.820 0.133 0.000 2.346 134 A HA 0.627 4.947 4.320 -0.000 0.000 0.252 134 A C -0.807 176.852 177.584 0.125 0.000 1.089 134 A CA 0.137 52.271 52.037 0.162 0.000 0.797 134 A CB 0.340 19.567 19.000 0.379 0.000 1.047 134 A HN 0.720 nan 8.150 nan 0.000 0.494 135 Y N -2.674 117.687 120.300 0.102 0.000 2.609 135 Y HA 0.743 5.293 4.550 0.000 0.000 0.336 135 Y C -0.000 175.886 175.900 -0.023 0.000 1.129 135 Y CA -0.558 57.360 58.100 -0.303 0.000 1.040 135 Y CB 0.704 39.011 38.460 -0.255 0.000 1.310 135 Y HN 1.108 nan 8.280 nan 0.000 0.460 136 G N -0.135 108.691 108.800 0.044 0.000 2.749 136 G HA2 0.690 4.650 3.960 -0.000 0.000 0.300 136 G HA3 0.690 4.650 3.960 -0.000 0.000 0.300 136 G C -1.305 173.708 174.900 0.188 0.000 1.352 136 G CA -0.431 44.786 45.100 0.195 0.000 0.789 136 G HN 1.298 nan 8.290 nan 0.000 0.509 137 T N -2.742 112.011 114.554 0.332 0.000 2.787 137 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 137 T C -0.926 174.069 174.700 0.491 0.000 1.221 137 T CA -0.640 61.523 62.100 0.105 0.000 1.006 137 T CB 1.501 70.512 68.868 0.237 0.000 1.328 137 T HN 1.086 nan 8.240 nan 0.000 0.509 138 L N 1.804 123.231 121.223 0.340 0.000 2.485 138 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 138 L C 0.092 177.179 176.870 0.361 0.000 1.207 138 L CA 0.369 55.478 54.840 0.448 0.000 0.855 138 L CB -0.069 42.189 42.059 0.332 0.000 1.114 138 L HN 0.764 nan 8.230 nan 0.000 0.485 139 D N 1.897 122.497 120.400 0.334 0.000 2.313 139 D HA 0.242 4.882 4.640 -0.000 0.000 0.247 139 D C 0.426 176.821 176.300 0.158 0.000 1.094 139 D CA 0.693 54.812 54.000 0.198 0.000 0.925 139 D CB 1.165 42.083 40.800 0.197 0.000 1.188 139 D HN 0.693 nan 8.370 nan 0.000 0.430 140 S N -0.250 115.502 115.700 0.086 0.000 3.561 140 S HA -0.096 4.374 4.470 -0.000 0.000 0.318 140 S C 0.380 175.079 174.600 0.165 0.000 1.181 140 S CA 0.762 59.029 58.200 0.111 0.000 0.916 140 S CB -1.479 61.803 63.200 0.136 0.000 0.966 140 S HN 0.741 nan 8.310 nan 0.000 0.550 141 G N 0.515 109.391 108.800 0.128 0.000 3.042 141 G HA2 0.642 4.602 3.960 -0.000 0.000 0.278 141 G HA3 0.642 4.602 3.960 -0.000 0.000 0.278 141 G C 0.627 175.557 174.900 0.051 0.000 1.371 141 G CA 0.111 45.267 45.100 0.093 0.000 1.009 141 G HN 0.646 nan 8.290 nan 0.000 0.523 142 S N -1.327 114.373 115.700 0.000 0.000 2.436 142 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 142 S C 2.023 176.629 174.600 0.010 0.000 1.014 142 S CA 1.850 60.052 58.200 0.003 0.000 0.950 142 S CB -0.391 62.789 63.200 -0.033 0.000 0.784 142 S HN 0.449 nan 8.310 nan 0.000 0.504 143 T N 2.449 117.006 114.554 0.005 0.000 2.708 143 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 143 T C 1.745 176.610 174.700 0.275 0.000 1.037 143 T CA 1.616 63.759 62.100 0.072 0.000 1.146 143 T CB -0.298 68.602 68.868 0.054 0.000 0.865 143 T HN 0.546 nan 8.240 nan 0.000 0.435 144 K N 0.857 121.389 120.400 0.220 0.000 2.026 144 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 144 K C 2.365 178.974 176.600 0.016 0.000 1.048 144 K CA 1.683 58.107 56.287 0.228 0.000 0.929 144 K CB -0.108 32.438 32.500 0.077 0.000 0.713 144 K HN 0.164 nan 8.250 nan 0.000 0.439 145 E N 0.317 120.495 120.200 -0.037 0.000 2.085 145 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 145 E C 1.691 178.191 176.600 -0.167 0.000 0.994 145 E CA 1.529 57.847 56.400 -0.137 0.000 0.801 145 E CB -0.435 29.231 29.700 -0.058 0.000 0.743 145 E HN 0.411 nan 8.360 nan 0.000 0.453 146 F N -0.400 119.410 119.950 -0.234 0.000 2.126 146 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 146 F C 1.625 177.163 175.800 -0.436 0.000 1.096 146 F CA 1.639 59.421 58.000 -0.363 0.000 1.255 146 F CB -0.328 38.375 39.000 -0.495 0.000 0.997 146 F HN 0.060 nan 8.300 nan 0.000 0.479 147 F N 0.356 120.252 119.950 -0.091 0.000 2.206 147 F HA 0.009 4.536 4.527 0.000 0.000 0.298 147 F C 2.683 178.112 175.800 -0.619 0.000 1.090 147 F CA 1.487 59.410 58.000 -0.129 0.000 1.323 147 F CB -0.871 38.322 39.000 0.321 0.000 1.028 147 F HN -0.148 nan 8.300 nan 0.000 0.492 148 R N 0.358 120.241 120.500 -1.030 0.000 2.091 148 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 148 R C 1.967 177.779 176.300 -0.813 0.000 1.136 148 R CA 1.342 56.386 56.100 -1.761 0.000 0.959 148 R CB 0.008 29.518 30.300 -1.317 0.000 0.856 148 R HN 0.025 nan 8.270 nan 0.000 0.437 149 R N 0.304 120.486 120.500 -0.530 0.000 2.280 149 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 149 R C 0.774 176.880 176.300 -0.323 0.000 0.935 149 R CA 0.129 56.022 56.100 -0.346 0.000 1.033 149 R CB -0.332 29.807 30.300 -0.269 0.000 0.964 149 R HN 0.068 nan 8.270 nan 0.000 0.489 150 S N 1.296 116.740 115.700 -0.426 0.000 2.560 150 S HA 0.034 4.504 4.470 -0.000 0.000 0.284 150 S C 0.815 175.321 174.600 -0.156 0.000 1.327 150 S CA 0.109 58.079 58.200 -0.382 0.000 1.055 150 S CB 0.518 63.431 63.200 -0.478 0.000 0.868 150 S HN -0.003 nan 8.310 nan 0.000 0.506 151 K N 3.407 123.739 120.400 -0.113 0.000 2.438 151 K HA 0.320 4.640 4.320 -0.000 0.000 0.205 151 K C -0.232 176.349 176.600 -0.031 0.000 1.033 151 K CA 0.005 56.263 56.287 -0.049 0.000 1.089 151 K CB 0.130 32.601 32.500 -0.049 0.000 0.857 151 K HN 0.604 nan 8.250 nan 0.000 0.522 152 I N 1.192 121.744 120.570 -0.031 0.000 2.416 152 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 152 I C 1.655 177.724 176.117 -0.081 0.000 1.051 152 I CA -0.328 60.932 61.300 -0.067 0.000 1.375 152 I CB 1.492 39.438 38.000 -0.090 0.000 1.407 152 I HN -0.006 nan 8.210 nan 0.000 0.516 153 A N 6.230 128.997 122.820 -0.088 0.000 1.884 153 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 153 A C 2.262 179.824 177.584 -0.035 0.000 1.197 153 A CA 2.415 54.426 52.037 -0.043 0.000 0.637 153 A CB -0.798 18.174 19.000 -0.046 0.000 0.827 153 A HN 0.686 nan 8.150 nan 0.000 0.450 154 V N -1.230 118.588 119.914 -0.160 0.000 2.343 154 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 154 V C 2.310 178.466 176.094 0.102 0.000 1.051 154 V CA 2.416 64.648 62.300 -0.113 0.000 1.036 154 V CB -0.777 30.889 31.823 -0.261 0.000 0.654 154 V HN 0.640 nan 8.190 nan 0.000 0.451 155 Y N 0.844 121.271 120.300 0.213 0.000 2.337 155 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 155 Y C 2.545 178.676 175.900 0.385 0.000 1.123 155 Y CA 0.928 59.246 58.100 0.365 0.000 1.201 155 Y CB -0.871 37.682 38.460 0.156 0.000 1.011 155 Y HN 0.389 nan 8.280 nan 0.000 0.545 156 E N 0.476 120.885 120.200 0.348 0.000 2.077 156 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 156 E C 2.103 178.913 176.600 0.350 0.000 0.989 156 E CA 1.268 57.865 56.400 0.328 0.000 0.800 156 E CB -0.100 29.712 29.700 0.187 0.000 0.746 156 E HN 0.375 nan 8.360 nan 0.000 0.452 157 K N 0.645 121.208 120.400 0.272 0.000 2.057 157 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 157 K C 2.157 178.954 176.600 0.328 0.000 1.050 157 K CA 1.131 57.560 56.287 0.237 0.000 0.935 157 K CB 0.029 32.626 32.500 0.162 0.000 0.715 157 K HN 0.052 nan 8.250 nan 0.000 0.439 158 M N -0.348 119.508 119.600 0.426 0.000 2.117 158 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 158 M C 2.107 178.715 176.300 0.514 0.000 1.065 158 M CA 1.654 57.281 55.300 0.544 0.000 1.114 158 M CB -0.502 32.391 32.600 0.490 0.000 1.361 158 M HN 0.422 nan 8.290 nan 0.000 0.408 159 W N 0.454 121.961 121.300 0.345 0.000 2.355 159 W HA -0.231 4.430 4.660 0.000 0.000 0.309 159 W C 2.515 179.155 176.519 0.202 0.000 1.206 159 W CA 1.722 59.240 57.345 0.287 0.000 1.284 159 W CB -0.374 29.266 29.460 0.300 0.000 1.145 159 W HN 0.257 nan 8.180 nan 0.000 0.502 160 S N -0.005 115.750 115.700 0.091 0.000 2.370 160 S HA -0.334 4.136 4.470 -0.000 0.000 0.226 160 S C 1.830 176.352 174.600 -0.130 0.000 1.033 160 S CA 1.851 60.006 58.200 -0.076 0.000 1.011 160 S CB -1.177 62.070 63.200 0.078 0.000 0.852 160 S HN 0.488 nan 8.310 nan 0.000 0.457 161 Y N 1.367 121.600 120.300 -0.112 0.000 2.163 161 Y HA 0.019 4.568 4.550 -0.000 0.000 0.288 161 Y C 2.176 177.893 175.900 -0.304 0.000 1.136 161 Y CA 1.971 59.964 58.100 -0.179 0.000 1.147 161 Y CB -0.513 37.853 38.460 -0.155 0.000 0.987 161 Y HN 0.256 nan 8.280 nan 0.000 0.509 162 M N 0.439 119.642 119.600 -0.662 0.000 2.175 162 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 162 M C 2.348 178.235 176.300 -0.687 0.000 1.063 162 M CA 1.919 56.705 55.300 -0.856 0.000 1.119 162 M CB -0.392 31.998 32.600 -0.350 0.000 1.377 162 M HN 0.218 nan 8.290 nan 0.000 0.415 163 K N 0.133 120.101 120.400 -0.720 0.000 2.103 163 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 163 K C 1.439 177.829 176.600 -0.350 0.000 1.048 163 K CA 1.527 57.408 56.287 -0.678 0.000 0.930 163 K CB 0.095 31.910 32.500 -1.141 0.000 0.716 163 K HN 0.149 nan 8.250 nan 0.000 0.444 164 S N -0.129 115.334 115.700 -0.395 0.000 2.540 164 S HA 0.269 4.739 4.470 -0.000 0.000 0.218 164 S C -0.090 174.330 174.600 -0.299 0.000 0.977 164 S CA -0.115 57.924 58.200 -0.267 0.000 0.918 164 S CB 0.841 63.920 63.200 -0.201 0.000 0.806 164 S HN 0.430 nan 8.310 nan 0.000 0.496 165 A N 1.818 124.340 122.820 -0.496 0.000 2.511 165 A HA 0.441 4.761 4.320 -0.000 0.000 0.242 165 A C 0.106 177.515 177.584 -0.292 0.000 1.069 165 A CA 0.259 51.991 52.037 -0.509 0.000 0.763 165 A CB 0.131 18.591 19.000 -0.899 0.000 1.001 165 A HN 0.214 nan 8.150 nan 0.000 0.498 166 E N 2.099 122.187 120.200 -0.187 0.000 2.241 166 E HA 0.594 4.944 4.350 -0.000 0.000 0.263 166 E C -2.388 174.158 176.600 -0.089 0.000 0.882 166 E CA -1.444 54.886 56.400 -0.118 0.000 0.769 166 E CB 0.933 30.583 29.700 -0.084 0.000 1.185 166 E HN 0.607 nan 8.360 nan 0.000 0.415 167 P HA 0.146 nan 4.420 nan 0.000 0.271 167 P C -0.529 176.693 177.300 -0.129 0.000 1.233 167 P CA -0.539 62.508 63.100 -0.090 0.000 0.789 167 P CB 0.600 32.249 31.700 -0.085 0.000 0.951 168 S N -0.091 115.547 115.700 -0.104 0.000 2.558 168 S HA 0.037 4.507 4.470 -0.000 0.000 0.293 168 S C 0.993 175.473 174.600 -0.199 0.000 1.292 168 S CA -0.269 57.856 58.200 -0.126 0.000 1.063 168 S CB -0.130 63.080 63.200 0.015 0.000 0.831 168 S HN 0.346 nan 8.310 nan 0.000 0.499 169 V N 3.086 122.753 119.914 -0.412 0.000 3.596 169 V HA 0.464 4.584 4.120 -0.000 0.000 0.289 169 V C -0.269 175.674 176.094 -0.251 0.000 1.336 169 V CA -0.248 61.874 62.300 -0.297 0.000 1.137 169 V CB -1.069 30.559 31.823 -0.325 0.000 0.966 169 V HN 0.614 nan 8.190 nan 0.000 0.428 170 F N 2.536 122.569 119.950 0.137 0.000 2.391 170 F HA 0.648 5.175 4.527 0.000 0.000 0.359 170 F C 0.991 176.899 175.800 0.181 0.000 1.122 170 F CA -0.654 57.466 58.000 0.200 0.000 1.120 170 F CB 1.130 40.225 39.000 0.158 0.000 1.142 170 F HN 0.112 nan 8.300 nan 0.000 0.483 171 T N -0.838 113.971 114.554 0.425 0.000 2.928 171 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 171 T C 0.923 175.780 174.700 0.261 0.000 1.008 171 T CA -0.936 61.322 62.100 0.263 0.000 1.057 171 T CB 1.540 70.526 68.868 0.196 0.000 1.018 171 T HN 0.736 nan 8.240 nan 0.000 0.493 172 K N 0.566 121.069 120.400 0.172 0.000 2.296 172 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 172 K C 0.841 177.548 176.600 0.179 0.000 1.048 172 K CA 0.460 56.844 56.287 0.162 0.000 0.966 172 K CB -0.259 32.306 32.500 0.109 0.000 0.754 172 K HN 0.770 nan 8.250 nan 0.000 0.466 173 T N -3.402 111.256 114.554 0.172 0.000 2.883 173 T HA 0.232 4.581 4.350 -0.000 0.000 0.296 173 T C 0.746 175.575 174.700 0.216 0.000 1.117 173 T CA -0.769 61.445 62.100 0.190 0.000 1.006 173 T CB 1.817 70.760 68.868 0.124 0.000 1.191 173 T HN -0.065 nan 8.240 nan 0.000 0.508 174 T N 1.341 116.061 114.554 0.277 0.000 2.746 174 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 174 T C 2.414 177.171 174.700 0.095 0.000 1.039 174 T CA 1.744 64.034 62.100 0.317 0.000 1.142 174 T CB -0.876 68.208 68.868 0.359 0.000 0.866 174 T HN 0.864 nan 8.240 nan 0.000 0.444 175 A N 2.098 124.976 122.820 0.096 0.000 1.948 175 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 175 A C 2.089 179.647 177.584 -0.043 0.000 1.177 175 A CA 1.975 54.036 52.037 0.040 0.000 0.636 175 A CB -0.697 18.340 19.000 0.062 0.000 0.815 175 A HN 0.381 nan 8.150 nan 0.000 0.449 176 D N -0.492 119.876 120.400 -0.053 0.000 2.117 176 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 176 D C 2.095 178.247 176.300 -0.246 0.000 0.982 176 D CA 1.452 55.391 54.000 -0.102 0.000 0.828 176 D CB -0.765 40.007 40.800 -0.047 0.000 0.967 176 D HN 0.442 nan 8.370 nan 0.000 0.464 177 G N 0.653 109.157 108.800 -0.494 0.000 2.402 177 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 177 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 177 G C 1.854 176.353 174.900 -0.668 0.000 1.162 177 G CA 0.656 45.096 45.100 -1.100 0.000 0.777 177 G HN 0.231 nan 8.290 nan 0.000 0.539 178 V N 1.544 121.188 119.914 -0.450 0.000 2.343 178 V HA -0.108 4.011 4.120 -0.000 0.000 0.247 178 V C 3.309 179.377 176.094 -0.043 0.000 1.051 178 V CA 1.930 64.167 62.300 -0.106 0.000 1.036 178 V CB -0.781 31.047 31.823 0.008 0.000 0.654 178 V HN 0.468 nan 8.190 nan 0.000 0.451 179 A N 0.019 122.793 122.820 -0.076 0.000 1.902 179 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 179 A C 2.392 179.944 177.584 -0.053 0.000 1.181 179 A CA 2.067 54.076 52.037 -0.047 0.000 0.623 179 A CB -0.557 18.411 19.000 -0.053 0.000 0.818 179 A HN 0.482 nan 8.150 nan 0.000 0.443 180 R N -0.484 119.947 120.500 -0.115 0.000 2.081 180 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 180 R C 1.938 178.284 176.300 0.078 0.000 1.131 180 R CA 1.668 57.668 56.100 -0.167 0.000 0.960 180 R CB -0.405 29.554 30.300 -0.568 0.000 0.856 180 R HN 0.315 nan 8.270 nan 0.000 0.436 181 V N 0.853 120.920 119.914 0.255 0.000 2.261 181 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 181 V C 2.319 178.503 176.094 0.150 0.000 1.047 181 V CA 2.066 64.548 62.300 0.302 0.000 1.015 181 V CB -0.501 31.463 31.823 0.235 0.000 0.642 181 V HN 0.385 nan 8.190 nan 0.000 0.446 182 R N -0.137 120.415 120.500 0.088 0.000 2.152 182 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 182 R C 2.120 178.445 176.300 0.042 0.000 1.117 182 R CA 1.179 57.312 56.100 0.055 0.000 0.981 182 R CB -0.190 30.131 30.300 0.034 0.000 0.870 182 R HN 0.484 nan 8.270 nan 0.000 0.451 183 K N -0.716 119.703 120.400 0.032 0.000 2.367 183 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 183 K C 1.001 177.615 176.600 0.023 0.000 1.027 183 K CA 0.169 56.464 56.287 0.014 0.000 1.075 183 K CB 0.812 33.304 32.500 -0.014 0.000 0.845 183 K HN -0.070 nan 8.250 nan 0.000 0.529 184 S N 0.975 116.709 115.700 0.056 0.000 2.577 184 S HA 0.095 4.565 4.470 -0.000 0.000 0.219 184 S C -0.204 174.440 174.600 0.075 0.000 0.962 184 S CA -0.033 58.210 58.200 0.072 0.000 0.921 184 S CB 0.048 63.333 63.200 0.142 0.000 0.789 184 S HN 0.215 nan 8.310 nan 0.000 0.497 185 K N 0.484 120.920 120.400 0.061 0.000 3.071 185 K HA -0.219 4.101 4.320 -0.000 0.000 0.265 185 K C 0.805 177.440 176.600 0.059 0.000 1.060 185 K CA 0.309 56.627 56.287 0.050 0.000 0.767 185 K CB -2.216 30.307 32.500 0.037 0.000 1.241 185 K HN 0.620 nan 8.250 nan 0.000 0.486 186 G N -0.125 108.722 108.800 0.078 0.000 2.176 186 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 186 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 186 G C 0.599 175.553 174.900 0.090 0.000 0.979 186 G CA 0.511 45.656 45.100 0.076 0.000 0.641 186 G HN 0.214 nan 8.290 nan 0.000 0.530 187 K N -0.770 119.699 120.400 0.116 0.000 2.404 187 K HA 0.383 4.703 4.320 -0.000 0.000 0.194 187 K C 0.007 176.748 176.600 0.235 0.000 1.023 187 K CA -0.121 56.245 56.287 0.133 0.000 1.094 187 K CB 0.218 32.781 32.500 0.105 0.000 0.841 187 K HN 0.486 nan 8.250 nan 0.000 0.523 188 F N 0.563 120.556 119.950 0.071 0.000 2.547 188 F HA 0.529 5.056 4.527 -0.000 0.000 0.316 188 F C -1.204 174.681 175.800 0.141 0.000 1.121 188 F CA -1.353 56.711 58.000 0.105 0.000 0.911 188 F CB 1.430 40.477 39.000 0.078 0.000 1.179 188 F HN -0.113 nan 8.300 nan 0.000 0.443 189 A N 5.187 127.720 122.820 -0.478 0.000 2.340 189 A HA 0.767 5.087 4.320 -0.000 0.000 0.331 189 A C -2.124 175.141 177.584 -0.532 0.000 1.140 189 A CA -0.487 51.364 52.037 -0.310 0.000 0.801 189 A CB 0.897 19.811 19.000 -0.143 0.000 1.234 189 A HN 0.679 nan 8.150 nan 0.000 0.469 190 F N 1.645 121.401 119.950 -0.323 0.000 2.507 190 F HA 0.623 5.150 4.527 -0.000 0.000 0.325 190 F C -0.921 174.863 175.800 -0.027 0.000 1.116 190 F CA -1.204 56.698 58.000 -0.165 0.000 0.930 190 F CB 1.497 40.545 39.000 0.081 0.000 1.146 190 F HN 0.420 nan 8.300 nan 0.000 0.447 191 L N 7.533 128.488 121.223 -0.448 0.000 2.265 191 L HA 0.607 4.946 4.340 -0.000 0.000 0.288 191 L C -0.493 176.072 176.870 -0.508 0.000 1.058 191 L CA -0.350 54.308 54.840 -0.305 0.000 0.809 191 L CB 0.828 42.832 42.059 -0.091 0.000 1.179 191 L HN 0.658 nan 8.230 nan 0.000 0.429 192 L N -0.146 120.919 121.223 -0.263 0.000 2.630 192 L HA 0.636 4.976 4.340 -0.000 0.000 0.258 192 L C -0.952 175.888 176.870 -0.050 0.000 1.072 192 L CA -1.108 53.629 54.840 -0.171 0.000 0.885 192 L CB 1.899 43.945 42.059 -0.021 0.000 1.502 192 L HN 0.348 nan 8.230 nan 0.000 0.406 193 E N 0.473 120.676 120.200 0.005 0.000 2.383 193 E HA 0.128 4.478 4.350 -0.000 0.000 0.264 193 E C 0.871 177.514 176.600 0.071 0.000 1.050 193 E CA 0.392 56.793 56.400 0.003 0.000 0.896 193 E CB 1.366 31.095 29.700 0.049 0.000 0.982 193 E HN 0.739 nan 8.360 nan 0.000 0.424 194 S N 1.250 116.954 115.700 0.007 0.000 2.400 194 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 194 S C 1.943 176.636 174.600 0.155 0.000 1.025 194 S CA 1.768 59.997 58.200 0.047 0.000 0.993 194 S CB -0.840 62.343 63.200 -0.028 0.000 0.808 194 S HN 0.730 nan 8.310 nan 0.000 0.478 195 T N 0.768 115.428 114.554 0.177 0.000 2.652 195 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 195 T C 1.758 176.865 174.700 0.680 0.000 1.039 195 T CA 1.630 63.952 62.100 0.371 0.000 1.153 195 T CB -0.630 68.508 68.868 0.450 0.000 0.863 195 T HN 0.289 nan 8.240 nan 0.000 0.428 196 M N 1.874 121.792 119.600 0.530 0.000 2.132 196 M HA 0.083 4.563 4.480 -0.000 0.000 0.263 196 M C 2.344 178.884 176.300 0.400 0.000 1.065 196 M CA 1.060 56.642 55.300 0.470 0.000 1.122 196 M CB -0.911 31.925 32.600 0.394 0.000 1.365 196 M HN 0.201 nan 8.290 nan 0.000 0.411 197 N N 0.480 119.372 118.700 0.320 0.000 2.043 197 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 197 N C 1.573 177.237 175.510 0.257 0.000 1.037 197 N CA 1.637 54.837 53.050 0.250 0.000 0.851 197 N CB -0.082 38.512 38.487 0.178 0.000 1.027 197 N HN 0.449 nan 8.380 nan 0.000 0.422 198 E N -1.188 119.207 120.200 0.326 0.000 2.110 198 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 198 E C 1.709 178.546 176.600 0.396 0.000 0.988 198 E CA 0.966 57.589 56.400 0.372 0.000 0.804 198 E CB -0.234 29.728 29.700 0.437 0.000 0.745 198 E HN 0.455 nan 8.360 nan 0.000 0.458 199 Y N 1.401 121.873 120.300 0.286 0.000 2.089 199 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 199 Y C 1.969 177.848 175.900 -0.034 0.000 1.139 199 Y CA 1.387 59.416 58.100 -0.120 0.000 1.123 199 Y CB -0.213 37.946 38.460 -0.501 0.000 0.980 199 Y HN -0.037 nan 8.280 nan 0.000 0.493 200 I N 0.945 121.479 120.570 -0.060 0.000 2.208 200 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 200 I C 2.422 178.475 176.117 -0.106 0.000 1.097 200 I CA 1.920 63.144 61.300 -0.127 0.000 1.363 200 I CB -1.440 36.609 38.000 0.082 0.000 1.051 200 I HN 0.438 nan 8.210 nan 0.000 0.413 201 E N 0.465 120.668 120.200 0.005 0.000 2.267 201 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 201 E C 1.642 178.242 176.600 0.000 0.000 0.998 201 E CA 0.907 57.328 56.400 0.034 0.000 0.830 201 E CB 0.204 29.965 29.700 0.101 0.000 0.751 201 E HN 0.508 nan 8.360 nan 0.000 0.491 202 Q N -0.064 119.698 119.800 -0.063 0.000 2.319 202 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 202 Q C -0.111 175.789 176.000 -0.167 0.000 0.896 202 Q CA 0.173 55.939 55.803 -0.062 0.000 0.942 202 Q CB 0.788 29.520 28.738 -0.010 0.000 1.083 202 Q HN 0.021 nan 8.270 nan 0.000 0.510 203 R N 0.731 121.090 120.500 -0.236 0.000 2.711 203 R HA 0.404 4.744 4.340 -0.000 0.000 0.284 203 R C -0.139 176.093 176.300 -0.112 0.000 0.968 203 R CA -0.623 55.336 56.100 -0.236 0.000 0.924 203 R CB 1.257 31.316 30.300 -0.402 0.000 1.162 203 R HN -0.089 nan 8.270 nan 0.000 0.465 204 K N 3.148 123.504 120.400 -0.073 0.000 2.312 204 K HA 0.184 4.504 4.320 -0.000 0.000 0.287 204 K C -1.521 175.066 176.600 -0.022 0.000 1.062 204 K CA -1.107 55.160 56.287 -0.034 0.000 0.934 204 K CB 0.847 33.335 32.500 -0.020 0.000 1.027 204 K HN 0.329 nan 8.250 nan 0.000 0.478 205 P HA 0.188 nan 4.420 nan 0.000 0.290 205 P C -0.754 176.545 177.300 -0.001 0.000 1.447 205 P CA -0.177 62.921 63.100 -0.003 0.000 1.127 205 P CB -0.025 31.677 31.700 0.004 0.000 1.555 206 c N 1.884 120.479 118.600 -0.008 0.000 4.350 206 c HA -0.104 4.466 4.570 -0.000 0.000 0.302 206 c C 1.092 175.189 174.090 0.011 0.000 1.390 206 c CA 0.976 57.303 56.329 -0.003 0.000 2.016 206 c CB -3.043 39.467 42.510 -0.001 0.000 1.271 206 c HN 0.532 nan 8.230 nan 0.000 0.760 207 D N -0.338 120.072 120.400 0.016 0.000 2.395 207 D HA 0.158 4.798 4.640 -0.000 0.000 0.213 207 D C 0.552 176.874 176.300 0.036 0.000 1.110 207 D CA 0.817 54.832 54.000 0.025 0.000 0.835 207 D CB 0.123 40.938 40.800 0.025 0.000 0.965 207 D HN 0.715 nan 8.370 nan 0.000 0.505 208 T N -1.679 112.899 114.554 0.039 0.000 2.930 208 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 208 T C -0.003 174.730 174.700 0.055 0.000 1.052 208 T CA -0.940 61.193 62.100 0.055 0.000 1.017 208 T CB 2.277 71.188 68.868 0.072 0.000 1.137 208 T HN 0.215 nan 8.240 nan 0.000 0.511 209 M N -0.381 119.256 119.600 0.062 0.000 2.578 209 M HA 0.579 5.058 4.480 -0.000 0.000 0.276 209 M C -1.154 175.187 176.300 0.068 0.000 1.245 209 M CA -1.166 54.171 55.300 0.062 0.000 0.871 209 M CB 2.292 34.921 32.600 0.048 0.000 1.722 209 M HN 0.587 nan 8.290 nan 0.000 0.473 210 K N 2.221 122.665 120.400 0.072 0.000 2.322 210 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 210 K C -1.098 175.526 176.600 0.041 0.000 1.042 210 K CA -0.405 55.920 56.287 0.063 0.000 0.958 210 K CB 0.944 33.488 32.500 0.074 0.000 0.984 210 K HN 0.693 nan 8.250 nan 0.000 0.473 211 V N 0.307 120.237 119.914 0.027 0.000 2.823 211 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 211 V C 0.124 176.222 176.094 0.006 0.000 1.072 211 V CA -0.088 62.220 62.300 0.015 0.000 0.937 211 V CB 0.835 32.664 31.823 0.009 0.000 1.013 211 V HN 1.075 nan 8.190 nan 0.000 0.430 212 G N 1.866 110.668 108.800 0.004 0.000 2.828 212 G HA2 0.332 4.292 3.960 -0.000 0.000 0.463 212 G HA3 0.332 4.292 3.960 -0.000 0.000 0.463 212 G C 0.222 175.121 174.900 -0.002 0.000 1.394 212 G CA -0.048 45.053 45.100 0.003 0.000 0.862 212 G HN 2.057 nan 8.290 nan 0.000 0.540 213 G N -0.420 108.379 108.800 -0.003 0.000 2.588 213 G HA2 0.506 4.466 3.960 -0.000 0.000 0.281 213 G HA3 0.506 4.466 3.960 -0.000 0.000 0.281 213 G C 0.240 175.123 174.900 -0.028 0.000 1.236 213 G CA -0.046 45.045 45.100 -0.015 0.000 0.969 213 G HN 0.867 nan 8.290 nan 0.000 0.504 214 N N -1.013 117.654 118.700 -0.055 0.000 2.482 214 N HA 0.119 4.859 4.740 -0.000 0.000 0.260 214 N C 1.055 176.499 175.510 -0.110 0.000 1.236 214 N CA -0.579 52.410 53.050 -0.101 0.000 0.938 214 N CB 1.443 39.852 38.487 -0.130 0.000 1.128 214 N HN 0.141 nan 8.380 nan 0.000 0.448 215 L N 0.351 121.450 121.223 -0.207 0.000 2.418 215 L HA 0.086 4.426 4.340 -0.000 0.000 0.218 215 L C 0.482 177.179 176.870 -0.287 0.000 1.125 215 L CA 1.039 55.736 54.840 -0.239 0.000 0.835 215 L CB -0.567 41.175 42.059 -0.527 0.000 0.953 215 L HN 0.684 nan 8.230 nan 0.000 0.454 216 D N -3.959 116.230 120.400 -0.352 0.000 2.838 216 D HA 0.384 5.024 4.640 -0.000 0.000 0.334 216 D C -0.879 175.286 176.300 -0.225 0.000 1.315 216 D CA -0.690 53.152 54.000 -0.263 0.000 0.917 216 D CB 1.014 41.587 40.800 -0.379 0.000 1.435 216 D HN -0.271 nan 8.370 nan 0.000 0.517 217 S N -0.928 114.661 115.700 -0.185 0.000 2.672 217 S HA 0.667 5.137 4.470 -0.000 0.000 0.291 217 S C -0.660 173.821 174.600 -0.199 0.000 1.145 217 S CA -0.941 57.149 58.200 -0.184 0.000 1.013 217 S CB 1.330 64.448 63.200 -0.135 0.000 1.017 217 S HN 0.668 nan 8.310 nan 0.000 0.487 218 K N 0.966 121.213 120.400 -0.255 0.000 2.308 218 K HA 0.847 5.167 4.320 -0.000 0.000 0.268 218 K C -0.562 175.824 176.600 -0.356 0.000 0.992 218 K CA -1.260 54.864 56.287 -0.272 0.000 0.836 218 K CB 0.848 33.188 32.500 -0.267 0.000 1.507 218 K HN 0.607 nan 8.250 nan 0.000 0.394 219 G N -0.144 108.424 108.800 -0.387 0.000 2.660 219 G HA2 0.570 4.530 3.960 -0.000 0.000 0.294 219 G HA3 0.570 4.530 3.960 -0.000 0.000 0.294 219 G C -1.914 172.703 174.900 -0.471 0.000 1.369 219 G CA -0.567 44.247 45.100 -0.476 0.000 0.912 219 G HN 0.279 nan 8.290 nan 0.000 0.479 220 Y N -0.133 119.840 120.300 -0.544 0.000 2.310 220 Y HA 0.663 5.213 4.550 -0.000 0.000 0.326 220 Y C 0.936 176.489 175.900 -0.577 0.000 1.151 220 Y CA -0.920 56.821 58.100 -0.598 0.000 1.195 220 Y CB 1.960 39.871 38.460 -0.915 0.000 1.210 220 Y HN 0.678 nan 8.280 nan 0.000 0.483 221 G N 0.968 109.826 108.800 0.098 0.000 2.533 221 G HA2 0.538 4.498 3.960 -0.000 0.000 0.304 221 G HA3 0.538 4.498 3.960 -0.000 0.000 0.304 221 G C -1.588 173.708 174.900 0.660 0.000 1.263 221 G CA -0.852 44.474 45.100 0.375 0.000 0.964 221 G HN 0.429 nan 8.290 nan 0.000 0.479 222 V N 0.875 121.116 119.914 0.545 0.000 2.508 222 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 222 V C 0.815 176.994 176.094 0.143 0.000 1.041 222 V CA -0.103 62.365 62.300 0.280 0.000 1.016 222 V CB 0.738 32.634 31.823 0.121 0.000 0.984 222 V HN 0.996 nan 8.190 nan 0.000 0.478 223 A N 4.394 127.202 122.820 -0.021 0.000 2.325 223 A HA 0.923 5.243 4.320 -0.000 0.000 0.333 223 A C 0.128 177.567 177.584 -0.241 0.000 1.155 223 A CA -0.311 51.536 52.037 -0.316 0.000 0.814 223 A CB 1.465 20.091 19.000 -0.624 0.000 1.206 223 A HN 0.955 nan 8.150 nan 0.000 0.482 224 T N -0.352 114.041 114.554 -0.269 0.000 2.916 224 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 224 T C -3.222 171.351 174.700 -0.212 0.000 1.119 224 T CA -1.993 59.993 62.100 -0.189 0.000 1.008 224 T CB 1.529 70.325 68.868 -0.121 0.000 1.129 224 T HN 0.297 nan 8.240 nan 0.000 0.480 225 P HA 0.068 nan 4.420 nan 0.000 0.264 225 P C -0.148 177.056 177.300 -0.159 0.000 1.179 225 P CA -0.154 62.838 63.100 -0.181 0.000 0.763 225 P CB 0.356 31.977 31.700 -0.131 0.000 0.806 226 K N 2.348 122.646 120.400 -0.170 0.000 2.511 226 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 226 K C 1.329 177.874 176.600 -0.091 0.000 1.008 226 K CA 1.241 57.449 56.287 -0.131 0.000 1.050 226 K CB -0.659 31.765 32.500 -0.127 0.000 0.889 226 K HN 0.780 nan 8.250 nan 0.000 0.484 227 G N 2.071 110.829 108.800 -0.071 0.000 2.184 227 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 227 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 227 G C 0.126 174.997 174.900 -0.048 0.000 0.975 227 G CA 0.535 45.605 45.100 -0.051 0.000 0.642 227 G HN 0.736 nan 8.290 nan 0.000 0.536 228 S N 0.245 115.908 115.700 -0.061 0.000 2.552 228 S HA 0.507 4.977 4.470 -0.000 0.000 0.289 228 S C 1.872 176.448 174.600 -0.040 0.000 1.304 228 S CA 0.698 58.866 58.200 -0.054 0.000 1.063 228 S CB 0.983 64.142 63.200 -0.068 0.000 0.848 228 S HN 1.680 nan 8.310 nan 0.000 0.499 229 A N 5.657 128.458 122.820 -0.031 0.000 2.067 229 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 229 A C 2.013 179.582 177.584 -0.024 0.000 1.158 229 A CA 0.665 52.688 52.037 -0.024 0.000 0.661 229 A CB -0.503 18.486 19.000 -0.018 0.000 0.801 229 A HN 0.786 nan 8.150 nan 0.000 0.452 230 L N -0.045 121.160 121.223 -0.030 0.000 2.131 230 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 230 L C 2.452 179.304 176.870 -0.031 0.000 1.092 230 L CA 1.848 56.670 54.840 -0.031 0.000 0.759 230 L CB -1.784 40.252 42.059 -0.038 0.000 0.903 230 L HN 0.416 nan 8.230 nan 0.000 0.435 231 G N -0.050 108.729 108.800 -0.036 0.000 2.553 231 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.218 231 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.218 231 G C 1.484 176.375 174.900 -0.015 0.000 1.195 231 G CA 1.048 46.130 45.100 -0.031 0.000 0.779 231 G HN 0.531 nan 8.290 nan 0.000 0.577 232 N N 0.946 119.638 118.700 -0.013 0.000 2.018 232 N HA -0.174 4.566 4.740 -0.000 0.000 0.196 232 N C 2.555 178.062 175.510 -0.004 0.000 1.043 232 N CA 1.651 54.698 53.050 -0.006 0.000 0.856 232 N CB -0.262 38.221 38.487 -0.006 0.000 1.042 232 N HN 0.284 nan 8.380 nan 0.000 0.423 233 A N 0.780 123.596 122.820 -0.007 0.000 1.908 233 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 233 A C 2.471 180.051 177.584 -0.008 0.000 1.181 233 A CA 1.400 53.434 52.037 -0.004 0.000 0.627 233 A CB -0.818 18.180 19.000 -0.004 0.000 0.818 233 A HN 0.263 nan 8.150 nan 0.000 0.445 234 V N 0.755 120.660 119.914 -0.015 0.000 2.343 234 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 234 V C 2.466 178.557 176.094 -0.004 0.000 1.051 234 V CA 2.372 64.660 62.300 -0.020 0.000 1.036 234 V CB -1.045 30.762 31.823 -0.026 0.000 0.654 234 V HN 0.761 nan 8.190 nan 0.000 0.451 235 N N 0.269 118.973 118.700 0.008 0.000 2.084 235 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 235 N C 1.686 177.201 175.510 0.008 0.000 1.030 235 N CA 1.657 54.721 53.050 0.022 0.000 0.849 235 N CB -0.312 38.189 38.487 0.024 0.000 1.012 235 N HN 0.431 nan 8.380 nan 0.000 0.423 236 L N -0.247 120.974 121.223 -0.002 0.000 2.083 236 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 236 L C 2.425 179.271 176.870 -0.040 0.000 1.083 236 L CA 1.188 56.022 54.840 -0.011 0.000 0.752 236 L CB -0.697 41.360 42.059 -0.003 0.000 0.899 236 L HN 0.243 nan 8.230 nan 0.000 0.433 237 A N -0.094 122.697 122.820 -0.049 0.000 1.877 237 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 237 A C 2.343 179.842 177.584 -0.142 0.000 1.186 237 A CA 1.855 53.817 52.037 -0.124 0.000 0.620 237 A CB -0.868 18.090 19.000 -0.070 0.000 0.822 237 A HN 0.180 nan 8.150 nan 0.000 0.443 238 V N 0.261 120.144 119.914 -0.053 0.000 2.287 238 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 238 V C 2.591 178.685 176.094 -0.000 0.000 1.053 238 V CA 2.063 64.365 62.300 0.003 0.000 1.027 238 V CB -0.820 31.058 31.823 0.092 0.000 0.646 238 V HN 0.568 nan 8.190 nan 0.000 0.447 239 L N -0.191 121.027 121.223 -0.008 0.000 2.046 239 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 239 L C 2.594 179.443 176.870 -0.035 0.000 1.077 239 L CA 2.142 56.977 54.840 -0.007 0.000 0.747 239 L CB -0.665 41.391 42.059 -0.005 0.000 0.896 239 L HN 0.344 nan 8.230 nan 0.000 0.432 240 K N 0.788 121.140 120.400 -0.080 0.000 2.057 240 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 240 K C 2.164 178.686 176.600 -0.128 0.000 1.049 240 K CA 1.245 57.465 56.287 -0.112 0.000 0.931 240 K CB -0.094 32.298 32.500 -0.179 0.000 0.714 240 K HN 0.206 nan 8.250 nan 0.000 0.440 241 L N 1.123 122.242 121.223 -0.174 0.000 2.042 241 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 241 L C 2.468 179.327 176.870 -0.018 0.000 1.076 241 L CA 1.398 56.168 54.840 -0.116 0.000 0.749 241 L CB -0.691 41.306 42.059 -0.103 0.000 0.893 241 L HN 0.381 nan 8.230 nan 0.000 0.432 242 N N 0.471 119.175 118.700 0.007 0.000 2.080 242 N HA -0.201 4.539 4.740 -0.000 0.000 0.189 242 N C 1.735 177.259 175.510 0.023 0.000 1.036 242 N CA 1.566 54.640 53.050 0.039 0.000 0.846 242 N CB 0.003 38.518 38.487 0.047 0.000 1.015 242 N HN 0.270 nan 8.380 nan 0.000 0.423 243 E N -0.830 119.374 120.200 0.007 0.000 2.204 243 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 243 E C 2.040 178.647 176.600 0.012 0.000 0.990 243 E CA 1.233 57.638 56.400 0.008 0.000 0.821 243 E CB -0.183 29.517 29.700 0.001 0.000 0.750 243 E HN 0.643 nan 8.360 nan 0.000 0.477 244 Q N 0.188 119.993 119.800 0.009 0.000 2.435 244 Q HA 0.099 4.439 4.340 -0.000 0.000 0.207 244 Q C 1.755 177.775 176.000 0.034 0.000 0.956 244 Q CA 1.115 56.931 55.803 0.022 0.000 0.917 244 Q CB -0.382 28.370 28.738 0.023 0.000 0.997 244 Q HN 0.457 nan 8.270 nan 0.000 0.497 245 G N -0.803 108.018 108.800 0.036 0.000 2.157 245 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 245 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 245 G C 0.951 175.889 174.900 0.064 0.000 0.979 245 G CA 0.719 45.849 45.100 0.049 0.000 0.650 245 G HN 0.931 nan 8.290 nan 0.000 0.529 246 L N 0.565 121.822 121.223 0.058 0.000 2.056 246 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 246 L C 2.718 179.639 176.870 0.085 0.000 1.078 246 L CA 2.375 57.254 54.840 0.065 0.000 0.749 246 L CB -0.472 41.617 42.059 0.050 0.000 0.901 246 L HN 0.393 nan 8.230 nan 0.000 0.433 247 L N -0.724 120.561 121.223 0.103 0.000 2.083 247 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 247 L C 2.207 179.223 176.870 0.243 0.000 1.083 247 L CA 1.217 56.172 54.840 0.192 0.000 0.752 247 L CB -0.938 41.267 42.059 0.243 0.000 0.899 247 L HN 0.270 nan 8.230 nan 0.000 0.433 248 D N 0.227 120.725 120.400 0.163 0.000 2.117 248 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 248 D C 2.116 178.518 176.300 0.170 0.000 0.987 248 D CA 1.155 55.245 54.000 0.149 0.000 0.829 248 D CB -0.028 40.830 40.800 0.096 0.000 0.961 248 D HN 0.232 nan 8.370 nan 0.000 0.460 249 K N 0.492 120.978 120.400 0.142 0.000 2.057 249 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 249 K C 2.209 178.918 176.600 0.181 0.000 1.049 249 K CA 0.682 57.048 56.287 0.131 0.000 0.931 249 K CB -0.087 32.468 32.500 0.092 0.000 0.714 249 K HN 0.092 nan 8.250 nan 0.000 0.440 250 L N 0.623 121.980 121.223 0.224 0.000 2.093 250 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 250 L C 2.522 179.786 176.870 0.658 0.000 1.085 250 L CA 1.036 56.080 54.840 0.340 0.000 0.755 250 L CB -0.380 41.692 42.059 0.023 0.000 0.904 250 L HN 0.159 nan 8.230 nan 0.000 0.435 251 K N 0.971 121.727 120.400 0.594 0.000 2.026 251 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 251 K C 1.670 178.529 176.600 0.432 0.000 1.048 251 K CA 1.766 58.328 56.287 0.458 0.000 0.929 251 K CB -0.247 32.333 32.500 0.133 0.000 0.713 251 K HN 0.268 nan 8.250 nan 0.000 0.439 252 N N 0.039 118.948 118.700 0.347 0.000 2.069 252 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 252 N C 1.624 177.274 175.510 0.234 0.000 1.031 252 N CA 1.389 54.644 53.050 0.342 0.000 0.852 252 N CB -0.127 38.503 38.487 0.239 0.000 1.018 252 N HN 0.198 nan 8.380 nan 0.000 0.423 253 K N 0.187 120.667 120.400 0.133 0.000 2.020 253 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 253 K C 1.207 177.660 176.600 -0.246 0.000 1.050 253 K CA 1.602 57.802 56.287 -0.145 0.000 0.929 253 K CB -0.106 32.201 32.500 -0.321 0.000 0.714 253 K HN 0.307 nan 8.250 nan 0.000 0.443 254 W N -1.270 120.176 121.300 0.243 0.000 2.812 254 W HA 0.089 4.749 4.660 -0.000 0.000 0.263 254 W C 1.897 178.391 176.519 -0.042 0.000 1.284 254 W CA -0.596 56.801 57.345 0.087 0.000 1.430 254 W CB 0.117 29.607 29.460 0.051 0.000 1.088 254 W HN 0.195 nan 8.180 nan 0.000 0.623 255 W N -2.121 119.169 121.300 -0.016 0.000 2.678 255 W HA -0.017 4.643 4.660 -0.000 0.000 0.282 255 W C 1.382 177.672 176.519 -0.380 0.000 1.137 255 W CA 0.833 57.972 57.345 -0.344 0.000 1.515 255 W CB -0.601 28.222 29.460 -1.061 0.000 1.101 255 W HN -0.116 nan 8.180 nan 0.000 0.564 256 Y N 0.030 120.542 120.300 0.353 0.000 2.559 256 Y HA 0.038 4.588 4.550 -0.000 0.000 0.279 256 Y C 1.971 177.934 175.900 0.107 0.000 1.117 256 Y CA 0.070 58.290 58.100 0.200 0.000 1.263 256 Y CB -1.053 37.512 38.460 0.174 0.000 1.230 256 Y HN -0.239 nan 8.280 nan 0.000 0.528 257 D N 0.983 121.503 120.400 0.200 0.000 2.149 257 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 257 D C 1.112 177.440 176.300 0.048 0.000 0.990 257 D CA 1.530 55.585 54.000 0.091 0.000 0.839 257 D CB -0.169 40.641 40.800 0.017 0.000 0.948 257 D HN 0.334 nan 8.370 nan 0.000 0.460 258 K N 0.414 120.832 120.400 0.030 0.000 2.410 258 K HA 0.240 4.560 4.320 -0.000 0.000 0.200 258 K C 0.947 177.566 176.600 0.031 0.000 1.023 258 K CA -0.217 56.076 56.287 0.011 0.000 1.149 258 K CB 0.848 33.339 32.500 -0.016 0.000 0.859 258 K HN -0.035 nan 8.250 nan 0.000 0.514 259 G N 1.624 110.468 108.800 0.073 0.000 2.368 259 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.233 259 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.233 259 G C 0.001 174.922 174.900 0.035 0.000 1.267 259 G CA -0.072 45.072 45.100 0.074 0.000 0.873 259 G HN 0.343 nan 8.290 nan 0.000 0.539 260 E N 0.261 120.464 120.200 0.005 0.000 2.562 260 E HA 0.146 4.496 4.350 -0.000 0.000 0.214 260 E C 0.209 176.810 176.600 0.002 0.000 0.979 260 E CA -0.268 56.129 56.400 -0.004 0.000 1.002 260 E CB 0.581 30.264 29.700 -0.028 0.000 1.048 260 E HN 0.450 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.608 118.600 0.014 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.339 56.329 0.016 0.000 1.963 261 c CB 0.000 42.518 42.510 0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568