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 3hc7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPWLFTVHG TGQPDPLGPG LPADTARDVL DIYRWQPIGN YPAAAFPMWP DATA SEQUENCE SVEKGVAELI LQIELKLDAD PYADFAMAGY SQGAIVVGQV LKHHILPPTG DATA SEQUENCE RLHRFLHRLK KVIFWGNPMR QKGFAHSDEW IHPVAAPDTL GILEDRLENL DATA SEQUENCE EQYGFEVRDY AHDGDMYASI KEDDLHEYEV AIGRIVMKAS GFIGGRDSVV DATA SEQUENCE AQLIELGQRP ITEGIALAGA IIDALTFFAR SRMGDKWPHL YNRYPAVEFL DATA SEQUENCE RQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.544 174.600 -0.093 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 K N 2.436 122.752 120.400 -0.140 0.000 2.419 3 K HA 0.320 4.641 4.320 0.001 0.000 0.282 3 K C -2.516 173.914 176.600 -0.284 0.000 1.056 3 K CA -1.403 54.743 56.287 -0.235 0.000 1.035 3 K CB -0.084 32.254 32.500 -0.271 0.000 0.921 3 K HN 0.258 nan 8.250 nan 0.000 0.472 4 P HA 0.041 nan 4.420 nan 0.000 0.274 4 P C -1.144 176.087 177.300 -0.115 0.000 1.231 4 P CA -0.243 62.784 63.100 -0.121 0.000 0.790 4 P CB 0.425 32.022 31.700 -0.171 0.000 0.951 5 W N 1.667 123.030 121.300 0.104 0.000 2.438 5 W HA 0.488 5.149 4.660 0.001 0.000 0.324 5 W C -0.405 176.092 176.519 -0.037 0.000 1.119 5 W CA -0.340 56.972 57.345 -0.055 0.000 1.221 5 W CB 0.923 30.223 29.460 -0.267 0.000 1.253 5 W HN 0.150 nan 8.180 nan 0.000 0.555 6 L N 4.401 125.668 121.223 0.074 0.000 2.343 6 L HA 0.587 4.928 4.340 0.001 0.000 0.278 6 L C -1.573 175.255 176.870 -0.070 0.000 0.996 6 L CA -0.912 53.906 54.840 -0.036 0.000 0.831 6 L CB 0.135 42.081 42.059 -0.188 0.000 1.232 6 L HN 0.205 nan 8.230 nan 0.000 0.413 7 F N 2.728 122.808 119.950 0.218 0.000 2.436 7 F HA 0.722 5.250 4.527 0.001 0.000 0.340 7 F C 0.557 176.430 175.800 0.120 0.000 1.113 7 F CA -0.401 57.700 58.000 0.169 0.000 1.022 7 F CB 2.103 41.150 39.000 0.079 0.000 1.128 7 F HN 0.549 nan 8.300 nan 0.000 0.466 8 T N -0.157 114.592 114.554 0.325 0.000 2.886 8 T HA 0.794 5.145 4.350 0.001 0.000 0.292 8 T C -1.218 173.563 174.700 0.136 0.000 1.012 8 T CA -0.837 61.395 62.100 0.220 0.000 0.982 8 T CB 1.539 70.574 68.868 0.277 0.000 1.018 8 T HN 0.310 nan 8.240 nan 0.000 0.451 9 V N 3.842 123.802 119.914 0.078 0.000 2.443 9 V HA 0.372 4.493 4.120 0.001 0.000 0.293 9 V C 0.120 176.304 176.094 0.149 0.000 1.021 9 V CA -0.978 61.339 62.300 0.028 0.000 0.848 9 V CB 0.986 32.730 31.823 -0.131 0.000 0.998 9 V HN 0.925 nan 8.190 nan 0.000 0.424 10 H N 2.110 121.362 119.070 0.304 0.000 2.822 10 H HA 0.227 4.784 4.556 0.001 0.000 0.373 10 H C 0.779 176.311 175.328 0.339 0.000 1.223 10 H CA 1.225 57.474 56.048 0.334 0.000 1.436 10 H CB 1.277 31.214 29.762 0.292 0.000 1.439 10 H HN 0.818 nan 8.280 nan 0.000 0.618 11 G N 0.104 109.152 108.800 0.412 0.000 2.588 11 G HA2 0.111 4.071 3.960 0.001 0.000 0.281 11 G HA3 0.111 4.071 3.960 0.001 0.000 0.281 11 G C -0.412 174.546 174.900 0.096 0.000 1.236 11 G CA -0.561 44.588 45.100 0.083 0.000 0.969 11 G HN 0.532 nan 8.290 nan 0.000 0.504 12 T N -0.082 114.477 114.554 0.008 0.000 2.933 12 T HA 0.351 4.702 4.350 0.001 0.000 0.306 12 T C 1.531 176.235 174.700 0.006 0.000 1.045 12 T CA 1.690 63.799 62.100 0.014 0.000 1.143 12 T CB 0.561 69.454 68.868 0.040 0.000 1.003 12 T HN 1.853 nan 8.240 nan 0.000 0.540 13 G N 2.353 111.132 108.800 -0.034 0.000 2.175 13 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 13 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 13 G C 0.098 174.957 174.900 -0.068 0.000 0.982 13 G CA 0.182 45.259 45.100 -0.039 0.000 0.641 13 G HN 0.773 nan 8.290 nan 0.000 0.527 14 Q N 0.623 120.370 119.800 -0.088 0.000 2.700 14 Q HA 0.603 4.944 4.340 0.001 0.000 0.249 14 Q C -1.830 174.069 176.000 -0.167 0.000 1.033 14 Q CA -2.095 53.610 55.803 -0.163 0.000 0.804 14 Q CB 1.653 30.219 28.738 -0.286 0.000 1.164 14 Q HN 0.211 nan 8.270 nan 0.000 0.500 15 P HA 0.062 nan 4.420 nan 0.000 0.245 15 P C -0.517 176.751 177.300 -0.053 0.000 1.212 15 P CA 0.303 63.324 63.100 -0.131 0.000 0.774 15 P CB 0.352 31.977 31.700 -0.125 0.000 0.999 16 D N 0.318 120.674 120.400 -0.073 0.000 2.412 16 D HA 0.149 4.790 4.640 0.001 0.000 0.224 16 D C -1.654 174.679 176.300 0.056 0.000 1.093 16 D CA -2.445 51.540 54.000 -0.024 0.000 0.850 16 D CB 1.445 42.217 40.800 -0.046 0.000 1.046 16 D HN -0.132 nan 8.370 nan 0.000 0.507 17 P HA -0.139 nan 4.420 nan 0.000 0.216 17 P C 1.372 178.858 177.300 0.310 0.000 1.154 17 P CA 1.099 64.356 63.100 0.262 0.000 0.865 17 P CB 0.312 32.059 31.700 0.078 0.000 0.789 18 L N -2.649 118.666 121.223 0.153 0.000 2.558 18 L HA 0.183 4.524 4.340 0.001 0.000 0.225 18 L C 1.561 178.583 176.870 0.253 0.000 1.128 18 L CA -0.281 54.667 54.840 0.181 0.000 0.868 18 L CB -0.875 41.204 42.059 0.033 0.000 1.006 18 L HN -0.027 nan 8.230 nan 0.000 0.454 19 G N 0.490 109.385 108.800 0.157 0.000 2.667 19 G HA2 0.215 4.176 3.960 0.001 0.000 0.250 19 G HA3 0.215 4.176 3.960 0.001 0.000 0.250 19 G C -2.447 172.512 174.900 0.098 0.000 1.212 19 G CA -0.830 44.297 45.100 0.045 0.000 0.874 19 G HN -0.075 nan 8.290 nan 0.000 0.561 20 P HA 0.353 nan 4.420 nan 0.000 0.265 20 P C 0.401 177.748 177.300 0.078 0.000 1.187 20 P CA 0.981 64.108 63.100 0.045 0.000 0.766 20 P CB 0.934 32.629 31.700 -0.007 0.000 0.820 21 G N 1.175 110.052 108.800 0.128 0.000 2.352 21 G HA2 0.082 4.043 3.960 0.001 0.000 0.303 21 G HA3 0.082 4.043 3.960 0.001 0.000 0.303 21 G C -0.163 174.718 174.900 -0.032 0.000 1.593 21 G CA -0.796 44.409 45.100 0.175 0.000 0.963 21 G HN 0.409 nan 8.290 nan 0.000 0.685 22 L N 1.213 122.252 121.223 -0.307 0.000 1.997 22 L HA 0.011 4.352 4.340 0.001 0.000 0.216 22 L C 0.234 176.646 176.870 -0.763 0.000 1.074 22 L CA 3.262 57.618 54.840 -0.807 0.000 0.763 22 L CB -1.006 40.164 42.059 -1.482 0.000 0.890 22 L HN 0.504 nan 8.230 nan 0.000 0.434 23 P HA -0.048 nan 4.420 nan 0.000 0.217 23 P C 1.433 178.598 177.300 -0.225 0.000 1.151 23 P CA 1.792 64.805 63.100 -0.144 0.000 0.828 23 P CB -0.127 31.593 31.700 0.033 0.000 0.788 24 A N 0.085 122.749 122.820 -0.261 0.000 1.897 24 A HA -0.159 4.162 4.320 0.001 0.000 0.215 24 A C 1.914 179.307 177.584 -0.317 0.000 1.181 24 A CA 1.697 53.655 52.037 -0.132 0.000 0.620 24 A CB -1.354 17.831 19.000 0.308 0.000 0.821 24 A HN 0.055 nan 8.150 nan 0.000 0.443 25 D N -0.137 120.126 120.400 -0.229 0.000 2.123 25 D HA -0.113 4.528 4.640 0.001 0.000 0.196 25 D C 1.961 178.057 176.300 -0.340 0.000 0.992 25 D CA 1.904 55.746 54.000 -0.264 0.000 0.833 25 D CB -0.756 39.873 40.800 -0.285 0.000 0.954 25 D HN 0.399 nan 8.370 nan 0.000 0.455 26 T N 0.898 115.241 114.554 -0.352 0.000 2.643 26 T HA -0.108 4.243 4.350 0.001 0.000 0.264 26 T C 2.095 176.575 174.700 -0.367 0.000 1.045 26 T CA 1.706 63.638 62.100 -0.280 0.000 1.155 26 T CB -0.487 68.339 68.868 -0.070 0.000 0.863 26 T HN 0.211 nan 8.240 nan 0.000 0.420 27 A N 1.885 124.364 122.820 -0.569 0.000 1.958 27 A HA -0.225 4.096 4.320 0.001 0.000 0.221 27 A C 2.298 179.436 177.584 -0.743 0.000 1.178 27 A CA 1.750 53.261 52.037 -0.876 0.000 0.642 27 A CB -0.618 17.267 19.000 -1.857 0.000 0.816 27 A HN 0.439 nan 8.150 nan 0.000 0.453 28 R N -0.802 119.284 120.500 -0.690 0.000 2.285 28 R HA -0.071 4.270 4.340 0.001 0.000 0.213 28 R C 0.382 176.559 176.300 -0.206 0.000 1.068 28 R CA 1.096 56.967 56.100 -0.381 0.000 1.004 28 R CB -0.154 29.987 30.300 -0.264 0.000 0.873 28 R HN 0.432 nan 8.270 nan 0.000 0.467 29 D N -0.541 119.736 120.400 -0.205 0.000 2.349 29 D HA -0.020 4.621 4.640 0.001 0.000 0.214 29 D C 0.956 177.217 176.300 -0.065 0.000 1.063 29 D CA 0.501 54.442 54.000 -0.100 0.000 0.847 29 D CB 0.948 41.702 40.800 -0.076 0.000 0.933 29 D HN 0.143 nan 8.370 nan 0.000 0.513 30 V N -2.193 117.664 119.914 -0.094 0.000 3.172 30 V HA 0.254 4.375 4.120 0.001 0.000 0.343 30 V C 1.142 177.249 176.094 0.022 0.000 1.429 30 V CA -0.251 62.046 62.300 -0.005 0.000 1.149 30 V CB -0.544 31.305 31.823 0.043 0.000 1.106 30 V HN -0.030 nan 8.190 nan 0.000 0.526 31 L N 1.562 122.765 121.223 -0.033 0.000 2.549 31 L HA -0.008 4.333 4.340 0.001 0.000 0.229 31 L C 2.204 179.066 176.870 -0.014 0.000 1.158 31 L CA 1.760 56.596 54.840 -0.007 0.000 0.842 31 L CB -0.264 41.800 42.059 0.009 0.000 0.952 31 L HN 0.656 nan 8.230 nan 0.000 0.452 32 D N 0.132 120.521 120.400 -0.019 0.000 2.348 32 D HA -0.130 4.510 4.640 0.001 0.000 0.211 32 D C 1.677 177.934 176.300 -0.071 0.000 0.998 32 D CA 0.544 54.520 54.000 -0.039 0.000 0.873 32 D CB 0.281 41.062 40.800 -0.031 0.000 0.925 32 D HN 0.557 nan 8.370 nan 0.000 0.524 33 I N -3.275 117.251 120.570 -0.073 0.000 4.592 33 I HA 0.271 4.442 4.170 0.001 0.000 0.329 33 I C -0.781 175.124 176.117 -0.353 0.000 1.309 33 I CA -0.433 60.748 61.300 -0.198 0.000 1.243 33 I CB 0.671 38.546 38.000 -0.209 0.000 1.241 33 I HN -0.329 nan 8.210 nan 0.000 0.434 34 Y N 1.723 121.929 120.300 -0.158 0.000 2.485 34 Y HA 0.626 5.177 4.550 0.001 0.000 0.345 34 Y C -0.063 175.688 175.900 -0.249 0.000 0.998 34 Y CA -0.757 57.223 58.100 -0.199 0.000 1.059 34 Y CB 1.354 39.718 38.460 -0.160 0.000 1.234 34 Y HN -0.136 nan 8.280 nan 0.000 0.461 35 R N 1.027 121.354 120.500 -0.289 0.000 2.410 35 R HA 0.220 4.561 4.340 0.001 0.000 0.288 35 R C -1.462 174.734 176.300 -0.173 0.000 1.051 35 R CA -0.387 55.403 56.100 -0.517 0.000 1.021 35 R CB 0.828 30.247 30.300 -1.469 0.000 1.032 35 R HN 0.615 nan 8.270 nan 0.000 0.481 36 W N 2.950 124.148 121.300 -0.169 0.000 2.471 36 W HA 0.284 4.945 4.660 0.002 0.000 0.318 36 W C -1.130 175.479 176.519 0.150 0.000 1.034 36 W CA -1.077 56.266 57.345 -0.003 0.000 1.224 36 W CB 1.463 30.906 29.460 -0.028 0.000 1.335 36 W HN 0.334 nan 8.180 nan 0.000 0.452 37 Q N 8.275 128.137 119.800 0.104 0.000 2.523 37 Q HA 0.448 4.789 4.340 0.001 0.000 0.251 37 Q C -2.578 173.322 176.000 -0.166 0.000 1.033 37 Q CA -2.405 53.315 55.803 -0.138 0.000 0.746 37 Q CB 1.338 29.995 28.738 -0.136 0.000 1.189 37 Q HN 0.106 nan 8.270 nan 0.000 0.508 38 P HA 0.074 nan 4.420 nan 0.000 0.268 38 P C -0.563 176.721 177.300 -0.027 0.000 1.205 38 P CA -0.146 62.849 63.100 -0.175 0.000 0.771 38 P CB 0.562 32.028 31.700 -0.389 0.000 0.858 39 I N 2.787 123.401 120.570 0.073 0.000 2.312 39 I HA 0.298 4.469 4.170 0.001 0.000 0.291 39 I C 1.263 177.439 176.117 0.097 0.000 1.031 39 I CA 0.282 61.609 61.300 0.046 0.000 1.293 39 I CB 0.037 38.026 38.000 -0.017 0.000 1.403 39 I HN 0.419 nan 8.210 nan 0.000 0.484 40 G N 4.363 113.202 108.800 0.066 0.000 2.736 40 G HA2 0.300 4.261 3.960 0.001 0.000 0.229 40 G HA3 0.300 4.261 3.960 0.001 0.000 0.229 40 G C 0.187 175.149 174.900 0.104 0.000 1.380 40 G CA -0.846 44.314 45.100 0.100 0.000 1.040 40 G HN 0.730 nan 8.290 nan 0.000 0.568 41 N N -1.785 116.959 118.700 0.073 0.000 2.721 41 N HA -0.232 4.509 4.740 0.001 0.000 0.249 41 N C -1.219 174.365 175.510 0.124 0.000 1.072 41 N CA 0.969 54.053 53.050 0.058 0.000 0.710 41 N CB -0.938 37.562 38.487 0.021 0.000 0.993 41 N HN 0.560 nan 8.380 nan 0.000 0.547 42 Y N -0.972 119.316 120.300 -0.021 0.000 2.317 42 Y HA 0.447 4.998 4.550 0.001 0.000 0.325 42 Y C -2.574 173.319 175.900 -0.011 0.000 1.066 42 Y CA -2.335 55.753 58.100 -0.021 0.000 1.203 42 Y CB 1.653 40.110 38.460 -0.006 0.000 1.127 42 Y HN -0.179 nan 8.280 nan 0.000 0.451 43 P HA 0.063 nan 4.420 nan 0.000 0.226 43 P C 0.572 177.569 177.300 -0.505 0.000 1.153 43 P CA 1.779 64.692 63.100 -0.310 0.000 0.777 43 P CB 0.101 31.697 31.700 -0.174 0.000 0.794 44 A N -1.428 120.776 122.820 -1.026 0.000 2.704 44 A HA -0.088 4.232 4.320 0.001 0.000 0.299 44 A C 0.772 178.191 177.584 -0.275 0.000 1.507 44 A CA 0.515 52.087 52.037 -0.775 0.000 0.776 44 A CB -2.156 16.488 19.000 -0.592 0.000 1.027 44 A HN 0.433 nan 8.150 nan 0.000 0.475 45 A N -0.743 121.963 122.820 -0.190 0.000 2.354 45 A HA 0.750 5.071 4.320 0.001 0.000 0.269 45 A C 1.486 179.080 177.584 0.016 0.000 1.109 45 A CA 0.664 52.659 52.037 -0.070 0.000 0.800 45 A CB 0.388 19.352 19.000 -0.061 0.000 1.045 45 A HN 1.967 nan 8.150 nan 0.000 0.489 46 A N 1.613 124.475 122.820 0.071 0.000 1.968 46 A HA 0.370 4.691 4.320 0.001 0.000 0.217 46 A C 0.319 178.068 177.584 0.275 0.000 1.169 46 A CA 1.344 53.473 52.037 0.153 0.000 0.638 46 A CB -0.154 18.934 19.000 0.148 0.000 0.812 46 A HN 1.422 nan 8.150 nan 0.000 0.446 47 F N -0.182 119.806 119.950 0.063 0.000 2.651 47 F HA 0.460 4.988 4.527 0.001 0.000 0.327 47 F C -2.737 173.106 175.800 0.072 0.000 1.133 47 F CA -2.142 55.909 58.000 0.085 0.000 1.076 47 F CB 1.356 40.420 39.000 0.107 0.000 1.315 47 F HN -0.059 nan 8.300 nan 0.000 0.499 48 P HA 0.226 nan 4.420 nan 0.000 0.276 48 P C 0.269 177.410 177.300 -0.266 0.000 1.235 48 P CA -0.451 62.057 63.100 -0.986 0.000 0.772 48 P CB 1.580 32.820 31.700 -0.766 0.000 0.871 49 M N 2.716 122.282 119.600 -0.057 0.000 2.216 49 M HA -0.029 4.452 4.480 0.001 0.000 0.264 49 M C 1.758 178.105 176.300 0.078 0.000 1.080 49 M CA 1.135 56.478 55.300 0.071 0.000 1.153 49 M CB -0.221 32.488 32.600 0.182 0.000 1.356 49 M HN 0.430 nan 8.290 nan 0.000 0.432 50 W N 1.937 123.217 121.300 -0.033 0.000 2.338 50 W HA -0.140 4.520 4.660 0.001 0.000 0.304 50 W C -1.204 175.309 176.519 -0.009 0.000 1.212 50 W CA 1.830 59.169 57.345 -0.011 0.000 1.264 50 W CB -1.627 27.822 29.460 -0.019 0.000 1.142 50 W HN 0.212 nan 8.180 nan 0.000 0.512 51 P HA -0.170 nan 4.420 nan 0.000 0.218 51 P C 2.020 179.274 177.300 -0.077 0.000 1.148 51 P CA 2.203 65.289 63.100 -0.023 0.000 0.822 51 P CB -0.298 31.391 31.700 -0.019 0.000 0.784 52 S N -0.894 114.763 115.700 -0.072 0.000 2.355 52 S HA -0.116 4.355 4.470 0.001 0.000 0.222 52 S C 1.918 176.524 174.600 0.010 0.000 1.031 52 S CA 1.250 59.431 58.200 -0.031 0.000 0.993 52 S CB -1.130 62.041 63.200 -0.049 0.000 0.859 52 S HN -0.145 nan 8.310 nan 0.000 0.453 53 V N 2.064 121.876 119.914 -0.169 0.000 2.324 53 V HA -0.213 3.908 4.120 0.001 0.000 0.250 53 V C 2.432 178.297 176.094 -0.381 0.000 1.060 53 V CA 2.350 64.432 62.300 -0.363 0.000 1.042 53 V CB -0.893 30.385 31.823 -0.909 0.000 0.650 53 V HN 0.570 nan 8.190 nan 0.000 0.450 54 E N -0.100 119.859 120.200 -0.403 0.000 2.110 54 E HA -0.248 4.102 4.350 0.001 0.000 0.193 54 E C 2.277 178.801 176.600 -0.127 0.000 0.988 54 E CA 1.318 57.578 56.400 -0.234 0.000 0.804 54 E CB -0.187 29.436 29.700 -0.128 0.000 0.745 54 E HN 0.608 nan 8.360 nan 0.000 0.458 55 K N 0.184 120.542 120.400 -0.069 0.000 2.057 55 K HA -0.078 4.243 4.320 0.001 0.000 0.206 55 K C 2.285 178.870 176.600 -0.025 0.000 1.050 55 K CA 1.137 57.414 56.287 -0.017 0.000 0.935 55 K CB -0.271 32.251 32.500 0.037 0.000 0.715 55 K HN 0.151 nan 8.250 nan 0.000 0.439 56 G N 0.923 109.708 108.800 -0.025 0.000 2.418 56 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 56 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 56 G C 1.589 176.335 174.900 -0.256 0.000 1.158 56 G CA 0.624 45.567 45.100 -0.261 0.000 0.771 56 G HN 0.083 nan 8.290 nan 0.000 0.545 57 V N 1.549 121.329 119.914 -0.223 0.000 2.295 57 V HA -0.151 3.969 4.120 0.001 0.000 0.246 57 V C 3.348 179.313 176.094 -0.215 0.000 1.049 57 V CA 2.113 64.287 62.300 -0.210 0.000 1.024 57 V CB -0.860 30.859 31.823 -0.173 0.000 0.648 57 V HN 0.476 nan 8.190 nan 0.000 0.447 58 A N -0.168 122.550 122.820 -0.171 0.000 1.908 58 A HA -0.282 4.039 4.320 0.001 0.000 0.218 58 A C 2.187 179.677 177.584 -0.156 0.000 1.181 58 A CA 2.219 54.163 52.037 -0.156 0.000 0.627 58 A CB -0.520 18.419 19.000 -0.102 0.000 0.818 58 A HN 0.584 nan 8.150 nan 0.000 0.445 59 E N -0.489 119.629 120.200 -0.136 0.000 2.106 59 E HA -0.129 4.222 4.350 0.001 0.000 0.192 59 E C 1.756 178.251 176.600 -0.174 0.000 0.984 59 E CA 1.090 57.414 56.400 -0.126 0.000 0.806 59 E CB -0.324 29.328 29.700 -0.080 0.000 0.750 59 E HN 0.414 nan 8.360 nan 0.000 0.458 60 L N 0.228 121.325 121.223 -0.210 0.000 2.093 60 L HA -0.002 4.338 4.340 0.001 0.000 0.208 60 L C 2.011 178.663 176.870 -0.363 0.000 1.085 60 L CA 1.514 56.192 54.840 -0.270 0.000 0.755 60 L CB -0.384 41.529 42.059 -0.243 0.000 0.904 60 L HN 0.256 nan 8.230 nan 0.000 0.435 61 I N -1.148 119.238 120.570 -0.307 0.000 2.202 61 I HA -0.310 3.861 4.170 0.001 0.000 0.242 61 I C 2.476 178.422 176.117 -0.283 0.000 1.091 61 I CA 1.384 62.501 61.300 -0.305 0.000 1.368 61 I CB -0.337 37.484 38.000 -0.299 0.000 1.058 61 I HN 0.303 nan 8.210 nan 0.000 0.410 62 L N 0.334 121.420 121.223 -0.228 0.000 1.990 62 L HA -0.305 4.036 4.340 0.001 0.000 0.213 62 L C 2.809 179.538 176.870 -0.235 0.000 1.072 62 L CA 1.682 56.409 54.840 -0.188 0.000 0.755 62 L CB -0.358 41.616 42.059 -0.142 0.000 0.889 62 L HN 0.338 nan 8.230 nan 0.000 0.432 63 Q N -0.147 119.494 119.800 -0.265 0.000 2.084 63 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 63 Q C 2.233 177.976 176.000 -0.428 0.000 0.978 63 Q CA 1.816 57.465 55.803 -0.257 0.000 0.844 63 Q CB -0.284 28.379 28.738 -0.125 0.000 0.898 63 Q HN 0.638 nan 8.270 nan 0.000 0.426 64 I N 0.893 121.000 120.570 -0.771 0.000 2.163 64 I HA -0.295 3.876 4.170 0.001 0.000 0.243 64 I C 2.208 177.832 176.117 -0.822 0.000 1.085 64 I CA 1.283 61.934 61.300 -1.082 0.000 1.347 64 I CB -0.230 37.090 38.000 -1.135 0.000 1.044 64 I HN 0.263 nan 8.210 nan 0.000 0.408 65 E N 0.618 120.500 120.200 -0.530 0.000 2.058 65 E HA -0.226 4.124 4.350 0.001 0.000 0.194 65 E C 2.292 178.732 176.600 -0.266 0.000 0.997 65 E CA 1.252 57.473 56.400 -0.297 0.000 0.801 65 E CB -0.115 29.533 29.700 -0.087 0.000 0.746 65 E HN 0.445 nan 8.360 nan 0.000 0.450 66 L N 0.700 121.763 121.223 -0.266 0.000 1.943 66 L HA -0.235 4.106 4.340 0.001 0.000 0.215 66 L C 2.460 179.161 176.870 -0.282 0.000 1.074 66 L CA 1.268 55.975 54.840 -0.221 0.000 0.759 66 L CB -0.457 41.476 42.059 -0.209 0.000 0.888 66 L HN 0.001 nan 8.230 nan 0.000 0.433 67 K N -0.056 120.077 120.400 -0.444 0.000 2.074 67 K HA -0.170 4.151 4.320 0.001 0.000 0.209 67 K C 1.827 178.189 176.600 -0.396 0.000 1.048 67 K CA 1.378 57.273 56.287 -0.653 0.000 0.926 67 K CB -0.608 31.019 32.500 -1.455 0.000 0.713 67 K HN 0.028 nan 8.250 nan 0.000 0.444 68 L N 0.848 121.803 121.223 -0.448 0.000 2.240 68 L HA -0.075 4.266 4.340 0.001 0.000 0.211 68 L C 1.408 178.221 176.870 -0.094 0.000 1.106 68 L CA 1.586 56.206 54.840 -0.366 0.000 0.793 68 L CB -0.509 40.973 42.059 -0.962 0.000 0.927 68 L HN 0.133 nan 8.230 nan 0.000 0.446 69 D N -0.625 119.738 120.400 -0.061 0.000 2.183 69 D HA -0.042 4.599 4.640 0.001 0.000 0.203 69 D C 2.205 178.531 176.300 0.043 0.000 0.969 69 D CA 1.218 55.263 54.000 0.075 0.000 0.842 69 D CB 0.199 41.041 40.800 0.070 0.000 0.957 69 D HN 0.268 nan 8.370 nan 0.000 0.484 70 A N -0.006 122.814 122.820 0.001 0.000 1.930 70 A HA -0.101 4.220 4.320 0.001 0.000 0.217 70 A C 0.997 178.626 177.584 0.074 0.000 1.175 70 A CA 1.038 53.093 52.037 0.030 0.000 0.627 70 A CB 0.156 19.165 19.000 0.014 0.000 0.815 70 A HN 0.030 nan 8.150 nan 0.000 0.443 71 D N -1.772 118.688 120.400 0.100 0.000 2.404 71 D HA 0.362 5.003 4.640 0.001 0.000 0.267 71 D C -2.370 174.009 176.300 0.130 0.000 1.194 71 D CA -1.965 52.116 54.000 0.134 0.000 0.910 71 D CB 1.169 42.094 40.800 0.209 0.000 1.090 71 D HN -0.035 nan 8.370 nan 0.000 0.511 72 P HA -0.066 nan 4.420 nan 0.000 0.225 72 P C 1.061 178.443 177.300 0.138 0.000 1.148 72 P CA 1.161 64.344 63.100 0.138 0.000 0.779 72 P CB -0.085 31.686 31.700 0.118 0.000 0.780 73 Y N -1.781 118.588 120.300 0.115 0.000 2.457 73 Y HA 0.650 5.201 4.550 0.001 0.000 0.263 73 Y C 1.255 177.215 175.900 0.101 0.000 1.164 73 Y CA -0.427 57.733 58.100 0.100 0.000 1.274 73 Y CB -0.665 37.837 38.460 0.071 0.000 1.097 73 Y HN 0.020 nan 8.280 nan 0.000 0.523 74 A N 1.458 124.359 122.820 0.134 0.000 2.309 74 A HA 0.522 4.843 4.320 0.001 0.000 0.290 74 A C -0.614 177.092 177.584 0.204 0.000 1.206 74 A CA -0.400 51.733 52.037 0.161 0.000 0.850 74 A CB -0.094 19.064 19.000 0.262 0.000 1.118 74 A HN 0.461 nan 8.150 nan 0.000 0.523 75 D N 0.613 121.121 120.400 0.179 0.000 2.433 75 D HA 0.657 5.298 4.640 0.001 0.000 0.255 75 D C -0.200 176.347 176.300 0.410 0.000 1.226 75 D CA 0.487 54.632 54.000 0.242 0.000 1.015 75 D CB 0.762 41.632 40.800 0.116 0.000 1.091 75 D HN 0.463 nan 8.370 nan 0.000 0.527 76 F N -1.776 118.256 119.950 0.136 0.000 2.685 76 F HA 0.794 5.322 4.527 0.002 0.000 0.315 76 F C -1.621 174.277 175.800 0.163 0.000 1.126 76 F CA -1.358 56.773 58.000 0.218 0.000 0.950 76 F CB 0.927 40.127 39.000 0.332 0.000 1.360 76 F HN 0.344 nan 8.300 nan 0.000 0.469 77 A N 1.887 124.773 122.820 0.111 0.000 2.556 77 A HA 0.897 5.218 4.320 0.001 0.000 0.294 77 A C -1.525 176.080 177.584 0.035 0.000 1.091 77 A CA -0.970 50.990 52.037 -0.130 0.000 0.704 77 A CB 1.889 20.792 19.000 -0.162 0.000 1.300 77 A HN 0.865 nan 8.150 nan 0.000 0.406 78 M N 0.361 119.892 119.600 -0.115 0.000 2.518 78 M HA 0.695 5.176 4.480 0.001 0.000 0.300 78 M C -0.571 175.602 176.300 -0.212 0.000 1.175 78 M CA -0.513 54.758 55.300 -0.049 0.000 0.890 78 M CB 2.592 35.150 32.600 -0.070 0.000 1.710 78 M HN 1.052 nan 8.290 nan 0.000 0.453 79 A N 1.281 124.024 122.820 -0.127 0.000 2.429 79 A HA 0.883 5.204 4.320 0.001 0.000 0.289 79 A C -0.769 176.834 177.584 0.031 0.000 1.043 79 A CA -0.531 51.406 52.037 -0.167 0.000 0.722 79 A CB 1.500 20.461 19.000 -0.065 0.000 1.243 79 A HN 0.944 nan 8.150 nan 0.000 0.415 80 G N 0.298 109.120 108.800 0.037 0.000 2.667 80 G HA2 0.571 4.532 3.960 0.001 0.000 0.298 80 G HA3 0.571 4.532 3.960 0.001 0.000 0.298 80 G C -1.864 173.355 174.900 0.531 0.000 1.377 80 G CA -0.476 44.778 45.100 0.256 0.000 0.964 80 G HN 1.093 nan 8.290 nan 0.000 0.493 81 Y N 2.475 123.014 120.300 0.398 0.000 2.376 81 Y HA 0.526 5.077 4.550 0.001 0.000 0.340 81 Y C 0.944 177.020 175.900 0.293 0.000 0.965 81 Y CA -0.162 58.185 58.100 0.413 0.000 1.078 81 Y CB 1.668 40.292 38.460 0.274 0.000 1.193 81 Y HN 1.657 nan 8.280 nan 0.000 0.452 82 S N 2.833 118.547 115.700 0.023 0.000 4.138 82 S HA -0.480 3.991 4.470 0.001 0.000 0.574 82 S C 1.614 176.238 174.600 0.040 0.000 1.895 82 S CA 1.938 60.075 58.200 -0.104 0.000 4.239 82 S CB -1.531 61.398 63.200 -0.452 0.000 0.264 82 S HN 1.015 nan 8.310 nan 0.000 0.489 83 Q N 1.999 121.822 119.800 0.037 0.000 2.197 83 Q HA -0.081 4.260 4.340 0.001 0.000 0.207 83 Q C 2.377 178.456 176.000 0.132 0.000 0.984 83 Q CA 2.279 58.152 55.803 0.117 0.000 0.869 83 Q CB -1.276 27.558 28.738 0.161 0.000 0.906 83 Q HN 0.914 nan 8.270 nan 0.000 0.426 84 G N -0.049 108.850 108.800 0.164 0.000 2.432 84 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 84 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 84 G C 1.395 176.384 174.900 0.149 0.000 1.135 84 G CA 0.746 45.926 45.100 0.133 0.000 0.767 84 G HN 0.498 nan 8.290 nan 0.000 0.550 85 A N 0.756 123.712 122.820 0.226 0.000 1.930 85 A HA 0.118 4.439 4.320 0.001 0.000 0.217 85 A C 2.356 180.065 177.584 0.208 0.000 1.175 85 A CA 1.037 53.276 52.037 0.338 0.000 0.627 85 A CB -0.272 18.932 19.000 0.340 0.000 0.815 85 A HN 0.377 nan 8.150 nan 0.000 0.443 86 I N -0.425 120.209 120.570 0.107 0.000 2.179 86 I HA -0.224 3.947 4.170 0.001 0.000 0.242 86 I C 2.337 178.461 176.117 0.012 0.000 1.088 86 I CA 1.150 62.483 61.300 0.056 0.000 1.357 86 I CB -0.530 37.496 38.000 0.044 0.000 1.051 86 I HN 0.140 nan 8.210 nan 0.000 0.409 87 V N 0.651 120.539 119.914 -0.043 0.000 2.255 87 V HA -0.261 3.860 4.120 0.001 0.000 0.247 87 V C 2.483 178.562 176.094 -0.025 0.000 1.051 87 V CA 1.851 64.084 62.300 -0.111 0.000 1.018 87 V CB -0.511 31.164 31.823 -0.247 0.000 0.641 87 V HN 0.247 nan 8.190 nan 0.000 0.445 88 V N 0.795 120.739 119.914 0.050 0.000 2.407 88 V HA -0.177 3.944 4.120 0.001 0.000 0.248 88 V C 2.608 178.823 176.094 0.201 0.000 1.055 88 V CA 2.137 64.493 62.300 0.093 0.000 1.049 88 V CB -1.396 30.463 31.823 0.060 0.000 0.662 88 V HN 0.628 nan 8.190 nan 0.000 0.455 89 G N -1.229 107.742 108.800 0.284 0.000 2.422 89 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 89 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 89 G C 1.514 176.444 174.900 0.049 0.000 1.146 89 G CA 0.441 45.614 45.100 0.121 0.000 0.769 89 G HN 0.439 nan 8.290 nan 0.000 0.547 90 Q N 0.130 119.985 119.800 0.092 0.000 2.079 90 Q HA -0.031 4.310 4.340 0.001 0.000 0.200 90 Q C 2.984 179.118 176.000 0.224 0.000 0.974 90 Q CA 0.941 56.851 55.803 0.178 0.000 0.840 90 Q CB -0.625 28.233 28.738 0.199 0.000 0.898 90 Q HN 0.400 nan 8.270 nan 0.000 0.430 91 V N 1.376 121.384 119.914 0.158 0.000 2.295 91 V HA -0.248 3.873 4.120 0.001 0.000 0.246 91 V C 2.369 178.545 176.094 0.135 0.000 1.049 91 V CA 1.488 63.891 62.300 0.171 0.000 1.024 91 V CB -0.669 31.151 31.823 -0.006 0.000 0.648 91 V HN 0.236 nan 8.190 nan 0.000 0.447 92 L N 0.539 121.787 121.223 0.041 0.000 1.961 92 L HA -0.190 4.151 4.340 0.001 0.000 0.210 92 L C 2.451 179.277 176.870 -0.074 0.000 1.072 92 L CA 2.437 57.252 54.840 -0.041 0.000 0.749 92 L CB -0.933 41.083 42.059 -0.072 0.000 0.889 92 L HN 0.265 nan 8.230 nan 0.000 0.432 93 K N -1.686 118.629 120.400 -0.142 0.000 2.057 93 K HA -0.200 4.121 4.320 0.001 0.000 0.207 93 K C 1.591 177.989 176.600 -0.336 0.000 1.049 93 K CA 2.105 58.206 56.287 -0.310 0.000 0.931 93 K CB -0.167 32.014 32.500 -0.532 0.000 0.714 93 K HN 0.624 nan 8.250 nan 0.000 0.440 94 H N -2.837 116.200 119.070 -0.055 0.000 2.755 94 H HA 0.144 4.701 4.556 0.002 0.000 0.273 94 H C 0.506 175.555 175.328 -0.465 0.000 1.055 94 H CA 0.110 56.017 56.048 -0.234 0.000 1.191 94 H CB 0.725 30.312 29.762 -0.291 0.000 1.536 94 H HN 0.312 nan 8.280 nan 0.000 0.529 95 H N -1.695 117.439 119.070 0.107 0.000 3.266 95 H HA 0.226 4.783 4.556 0.001 0.000 0.246 95 H C 1.410 176.797 175.328 0.099 0.000 0.998 95 H CA 0.199 56.299 56.048 0.086 0.000 1.152 95 H CB 1.050 30.846 29.762 0.056 0.000 1.466 95 H HN 0.133 nan 8.280 nan 0.000 0.481 96 I N 0.143 120.821 120.570 0.181 0.000 2.685 96 I HA -0.058 4.113 4.170 0.001 0.000 0.251 96 I C 1.534 177.795 176.117 0.239 0.000 1.102 96 I CA 0.551 61.963 61.300 0.187 0.000 1.442 96 I CB 0.110 38.180 38.000 0.116 0.000 1.194 96 I HN 0.101 nan 8.210 nan 0.000 0.448 97 L N 0.912 122.208 121.223 0.122 0.000 2.056 97 L HA -0.006 4.335 4.340 0.001 0.000 0.207 97 L C -1.318 175.650 176.870 0.164 0.000 1.078 97 L CA 0.574 55.498 54.840 0.140 0.000 0.749 97 L CB -1.786 40.250 42.059 -0.039 0.000 0.901 97 L HN 0.127 nan 8.230 nan 0.000 0.433 98 P HA 0.057 nan 4.420 nan 0.000 0.271 98 P C -2.048 175.032 177.300 -0.367 0.000 1.218 98 P CA -1.063 61.991 63.100 -0.076 0.000 0.780 98 P CB 0.127 31.802 31.700 -0.042 0.000 0.901 99 P HA -0.094 nan 4.420 nan 0.000 0.225 99 P C 0.671 177.729 177.300 -0.402 0.000 1.148 99 P CA 1.539 64.259 63.100 -0.632 0.000 0.779 99 P CB -0.213 31.344 31.700 -0.239 0.000 0.780 100 T N -5.135 109.293 114.554 -0.209 0.000 3.252 100 T HA 0.408 4.759 4.350 0.001 0.000 0.286 100 T C 0.848 175.531 174.700 -0.029 0.000 1.013 100 T CA -0.527 61.522 62.100 -0.084 0.000 0.914 100 T CB -0.404 68.434 68.868 -0.049 0.000 1.131 100 T HN -0.011 nan 8.240 nan 0.000 0.529 101 G N 1.084 109.871 108.800 -0.022 0.000 2.491 101 G HA2 0.267 4.227 3.960 0.001 0.000 0.242 101 G HA3 0.267 4.227 3.960 0.001 0.000 0.242 101 G C 0.767 175.739 174.900 0.120 0.000 1.266 101 G CA -0.738 44.400 45.100 0.062 0.000 0.844 101 G HN 0.418 nan 8.290 nan 0.000 0.571 102 R N 1.137 121.726 120.500 0.147 0.000 2.139 102 R HA -0.055 4.286 4.340 0.001 0.000 0.243 102 R C 1.384 177.752 176.300 0.114 0.000 1.145 102 R CA 1.209 57.382 56.100 0.122 0.000 0.976 102 R CB -0.150 30.232 30.300 0.137 0.000 0.866 102 R HN 0.533 nan 8.270 nan 0.000 0.449 103 L N -1.041 120.287 121.223 0.175 0.000 2.857 103 L HA 0.132 4.473 4.340 0.001 0.000 0.249 103 L C 1.226 178.205 176.870 0.181 0.000 1.172 103 L CA -0.276 54.699 54.840 0.224 0.000 0.980 103 L CB 0.180 42.395 42.059 0.260 0.000 1.299 103 L HN 0.191 nan 8.230 nan 0.000 0.535 104 H N 2.016 121.113 119.070 0.044 0.000 2.421 104 H HA -0.155 4.402 4.556 0.001 0.000 0.298 104 H C 2.342 177.691 175.328 0.035 0.000 1.087 104 H CA 1.747 57.831 56.048 0.060 0.000 1.330 104 H CB 0.274 30.064 29.762 0.046 0.000 1.388 104 H HN 0.318 nan 8.280 nan 0.000 0.526 105 R N -0.640 119.768 120.500 -0.154 0.000 2.285 105 R HA -0.081 4.259 4.340 0.001 0.000 0.213 105 R C 0.637 176.808 176.300 -0.216 0.000 1.068 105 R CA 1.281 57.234 56.100 -0.246 0.000 1.004 105 R CB -0.455 29.624 30.300 -0.370 0.000 0.873 105 R HN 0.282 nan 8.270 nan 0.000 0.467 106 F N 0.404 120.379 119.950 0.041 0.000 2.727 106 F HA 0.153 4.681 4.527 0.001 0.000 0.302 106 F C 1.671 177.509 175.800 0.063 0.000 1.097 106 F CA -0.686 57.312 58.000 -0.004 0.000 1.330 106 F CB -0.064 38.878 39.000 -0.098 0.000 1.084 106 F HN -0.038 nan 8.300 nan 0.000 0.578 107 L N 1.232 122.559 121.223 0.172 0.000 2.013 107 L HA -0.248 4.093 4.340 0.001 0.000 0.212 107 L C 2.908 179.889 176.870 0.185 0.000 1.073 107 L CA 2.133 57.067 54.840 0.156 0.000 0.753 107 L CB -1.133 40.927 42.059 0.003 0.000 0.890 107 L HN 0.416 nan 8.230 nan 0.000 0.432 108 H N -0.925 118.216 119.070 0.118 0.000 2.545 108 H HA -0.053 4.504 4.556 0.001 0.000 0.282 108 H C 1.654 177.085 175.328 0.172 0.000 1.020 108 H CA 1.133 57.257 56.048 0.127 0.000 1.243 108 H CB -0.351 29.458 29.762 0.078 0.000 1.377 108 H HN 0.441 nan 8.280 nan 0.000 0.581 109 R N 0.046 120.418 120.500 -0.213 0.000 2.334 109 R HA 0.178 4.519 4.340 0.001 0.000 0.212 109 R C 0.091 176.451 176.300 0.099 0.000 0.897 109 R CA -0.423 55.663 56.100 -0.023 0.000 1.056 109 R CB 0.479 30.789 30.300 0.017 0.000 1.046 109 R HN 0.059 nan 8.270 nan 0.000 0.513 110 L N 1.684 122.895 121.223 -0.021 0.000 2.361 110 L HA 0.110 4.451 4.340 0.001 0.000 0.278 110 L C 0.503 177.260 176.870 -0.188 0.000 1.113 110 L CA 0.526 55.048 54.840 -0.530 0.000 0.849 110 L CB 0.800 42.521 42.059 -0.564 0.000 1.155 110 L HN -0.172 nan 8.230 nan 0.000 0.452 111 K N 3.717 123.983 120.400 -0.223 0.000 2.329 111 K HA 0.276 4.596 4.320 0.001 0.000 0.198 111 K C -0.203 176.396 176.600 -0.002 0.000 1.085 111 K CA 0.691 56.955 56.287 -0.039 0.000 0.961 111 K CB 0.364 32.841 32.500 -0.038 0.000 0.971 111 K HN 0.530 nan 8.250 nan 0.000 0.502 112 K N 0.670 120.995 120.400 -0.125 0.000 2.525 112 K HA 0.453 4.774 4.320 0.001 0.000 0.254 112 K C -1.320 175.191 176.600 -0.149 0.000 0.934 112 K CA -0.552 55.700 56.287 -0.058 0.000 0.802 112 K CB 3.094 35.417 32.500 -0.294 0.000 1.295 112 K HN -0.292 nan 8.250 nan 0.000 0.433 113 V N 3.563 123.437 119.914 -0.067 0.000 2.656 113 V HA 0.544 4.665 4.120 0.001 0.000 0.307 113 V C -0.644 175.231 176.094 -0.365 0.000 1.051 113 V CA -0.828 61.275 62.300 -0.329 0.000 0.893 113 V CB 1.872 33.407 31.823 -0.480 0.000 0.999 113 V HN 0.649 nan 8.190 nan 0.000 0.426 114 I N 4.248 124.453 120.570 -0.608 0.000 2.436 114 I HA 0.550 4.721 4.170 0.001 0.000 0.289 114 I C -1.301 174.218 176.117 -0.997 0.000 1.010 114 I CA -0.215 60.652 61.300 -0.721 0.000 1.098 114 I CB 1.734 39.324 38.000 -0.683 0.000 1.266 114 I HN 0.425 nan 8.210 nan 0.000 0.434 115 F N 4.840 124.499 119.950 -0.485 0.000 2.495 115 F HA 0.508 5.035 4.527 0.001 0.000 0.327 115 F C -0.562 175.002 175.800 -0.393 0.000 1.103 115 F CA -0.662 57.146 58.000 -0.320 0.000 0.949 115 F CB 1.599 40.507 39.000 -0.153 0.000 1.142 115 F HN 0.260 nan 8.300 nan 0.000 0.457 116 W N 0.867 122.264 121.300 0.161 0.000 2.632 116 W HA 0.464 5.124 4.660 0.001 0.000 0.328 116 W C 0.457 177.008 176.519 0.052 0.000 1.044 116 W CA -1.569 55.698 57.345 -0.130 0.000 1.225 116 W CB 1.934 31.223 29.460 -0.286 0.000 1.396 116 W HN 0.812 nan 8.180 nan 0.000 0.499 117 G N 2.938 111.792 108.800 0.089 0.000 2.372 117 G HA2 -0.341 3.619 3.960 0.001 0.000 0.290 117 G HA3 -0.341 3.619 3.960 0.001 0.000 0.290 117 G C -0.259 174.787 174.900 0.244 0.000 0.965 117 G CA 0.004 45.296 45.100 0.321 0.000 1.263 117 G HN 0.403 nan 8.290 nan 0.000 0.498 118 N N 0.670 119.467 118.700 0.161 0.000 2.437 118 N HA 0.454 5.195 4.740 0.001 0.000 0.243 118 N C -0.867 174.670 175.510 0.044 0.000 1.041 118 N CA -2.613 50.477 53.050 0.067 0.000 0.940 118 N CB 1.403 39.831 38.487 -0.099 0.000 1.133 118 N HN 0.042 nan 8.380 nan 0.000 0.506 119 P HA 0.012 nan 4.420 nan 0.000 0.230 119 P C 0.560 177.868 177.300 0.013 0.000 1.158 119 P CA 1.159 64.305 63.100 0.077 0.000 0.769 119 P CB 0.193 31.956 31.700 0.106 0.000 0.807 120 M N -1.800 117.764 119.600 -0.059 0.000 2.475 120 M HA 0.118 4.599 4.480 0.001 0.000 0.283 120 M C 0.633 176.815 176.300 -0.196 0.000 1.165 120 M CA -0.404 54.829 55.300 -0.112 0.000 0.976 120 M CB 0.215 32.730 32.600 -0.142 0.000 1.428 120 M HN -0.210 nan 8.290 nan 0.000 0.495 121 R N 2.493 122.895 120.500 -0.163 0.000 2.502 121 R HA -0.007 4.334 4.340 0.001 0.000 0.292 121 R C 0.270 176.505 176.300 -0.107 0.000 0.998 121 R CA 0.294 56.292 56.100 -0.170 0.000 1.056 121 R CB 0.498 30.767 30.300 -0.051 0.000 0.939 121 R HN 0.303 nan 8.270 nan 0.000 0.411 122 Q N 3.679 123.390 119.800 -0.149 0.000 2.386 122 Q HA -0.063 4.278 4.340 0.001 0.000 0.282 122 Q C -0.568 175.448 176.000 0.026 0.000 1.050 122 Q CA 0.193 55.947 55.803 -0.083 0.000 0.918 122 Q CB 0.752 29.391 28.738 -0.165 0.000 1.266 122 Q HN 0.451 nan 8.270 nan 0.000 0.423 123 K N 1.957 122.376 120.400 0.032 0.000 2.447 123 K HA 0.024 4.345 4.320 0.001 0.000 0.281 123 K C 0.417 177.067 176.600 0.083 0.000 1.031 123 K CA 1.115 57.432 56.287 0.050 0.000 1.019 123 K CB -0.246 32.276 32.500 0.036 0.000 0.918 123 K HN 0.956 nan 8.250 nan 0.000 0.476 124 G N 4.079 112.923 108.800 0.073 0.000 2.168 124 G HA2 -0.304 3.657 3.960 0.001 0.000 0.263 124 G HA3 -0.304 3.657 3.960 0.001 0.000 0.263 124 G C -0.159 174.771 174.900 0.050 0.000 0.977 124 G CA 0.214 45.346 45.100 0.053 0.000 0.659 124 G HN 0.635 nan 8.290 nan 0.000 0.533 125 F N 1.614 121.523 119.950 -0.069 0.000 2.313 125 F HA 0.658 5.187 4.527 0.003 0.000 0.369 125 F C 0.278 175.975 175.800 -0.171 0.000 1.109 125 F CA 0.127 58.054 58.000 -0.121 0.000 1.132 125 F CB 0.748 39.699 39.000 -0.081 0.000 1.291 125 F HN 0.518 nan 8.300 nan 0.000 0.496 126 A N 4.332 126.928 122.820 -0.373 0.000 2.594 126 A HA 0.700 5.021 4.320 0.001 0.000 0.295 126 A C -1.900 175.354 177.584 -0.549 0.000 1.071 126 A CA -0.661 51.210 52.037 -0.275 0.000 0.685 126 A CB 1.093 20.073 19.000 -0.032 0.000 1.285 126 A HN 0.825 nan 8.150 nan 0.000 0.405 127 H N -0.084 118.943 119.070 -0.072 0.000 2.690 127 H HA 0.645 5.201 4.556 0.001 0.000 0.368 127 H C 0.085 175.559 175.328 0.244 0.000 1.150 127 H CA -0.208 55.820 56.048 -0.034 0.000 1.174 127 H CB 1.993 31.594 29.762 -0.269 0.000 1.684 127 H HN 0.654 nan 8.280 nan 0.000 0.538 128 S N 0.691 116.626 115.700 0.393 0.000 2.565 128 S HA 0.002 4.473 4.470 0.001 0.000 0.276 128 S C 0.512 175.414 174.600 0.504 0.000 1.326 128 S CA -0.701 57.755 58.200 0.426 0.000 1.045 128 S CB 0.335 63.709 63.200 0.291 0.000 0.918 128 S HN 0.807 nan 8.310 nan 0.000 0.505 129 D N 2.350 123.040 120.400 0.483 0.000 2.395 129 D HA 0.055 4.696 4.640 0.001 0.000 0.226 129 D C -0.294 176.182 176.300 0.293 0.000 1.146 129 D CA -0.175 53.981 54.000 0.260 0.000 0.830 129 D CB -0.769 40.194 40.800 0.271 0.000 0.958 129 D HN 0.810 nan 8.370 nan 0.000 0.501 130 E N -0.678 119.706 120.200 0.306 0.000 2.222 130 E HA -0.213 4.138 4.350 0.001 0.000 0.189 130 E C -0.911 175.891 176.600 0.338 0.000 1.415 130 E CA 0.280 56.832 56.400 0.253 0.000 0.689 130 E CB -1.297 28.514 29.700 0.187 0.000 1.107 130 E HN 0.587 nan 8.360 nan 0.000 0.350 131 W N 0.597 121.950 121.300 0.089 0.000 3.440 131 W HA 0.428 5.089 4.660 0.001 0.000 0.407 131 W C 0.217 176.718 176.519 -0.031 0.000 1.078 131 W CA -0.372 57.001 57.345 0.046 0.000 1.240 131 W CB -0.270 29.243 29.460 0.089 0.000 1.485 131 W HN 0.024 nan 8.180 nan 0.000 0.633 132 I N 0.618 120.714 120.570 -0.791 0.000 3.684 132 I HA 0.261 4.431 4.170 0.001 0.000 0.304 132 I C -0.081 175.505 176.117 -0.886 0.000 1.278 132 I CA 0.580 61.349 61.300 -0.885 0.000 1.272 132 I CB -0.491 36.797 38.000 -1.187 0.000 1.029 132 I HN -0.004 nan 8.210 nan 0.000 0.458 133 H N 3.312 122.046 119.070 -0.559 0.000 2.495 133 H HA 0.478 5.035 4.556 0.001 0.000 0.348 133 H C -2.381 172.806 175.328 -0.235 0.000 1.113 133 H CA -1.795 53.927 56.048 -0.544 0.000 1.195 133 H CB 1.882 30.970 29.762 -1.124 0.000 1.521 133 H HN 0.064 nan 8.280 nan 0.000 0.509 134 P HA -0.003 nan 4.420 nan 0.000 0.276 134 P C 0.425 177.855 177.300 0.216 0.000 1.230 134 P CA -0.247 62.909 63.100 0.094 0.000 0.776 134 P CB 1.189 32.924 31.700 0.057 0.000 0.888 135 V N 3.266 123.323 119.914 0.239 0.000 3.032 135 V HA 0.177 4.298 4.120 0.001 0.000 0.307 135 V C 0.642 176.862 176.094 0.210 0.000 1.097 135 V CA -0.006 62.463 62.300 0.282 0.000 1.191 135 V CB 0.304 32.252 31.823 0.208 0.000 0.964 135 V HN 0.845 nan 8.190 nan 0.000 0.494 136 A N 5.818 128.768 122.820 0.216 0.000 2.531 136 A HA 0.589 4.910 4.320 0.001 0.000 0.236 136 A C 0.651 178.296 177.584 0.103 0.000 1.062 136 A CA 0.317 52.450 52.037 0.161 0.000 0.760 136 A CB -0.118 18.980 19.000 0.163 0.000 0.995 136 A HN 1.938 nan 8.150 nan 0.000 0.501 137 A N 3.422 126.293 122.820 0.086 0.000 2.386 137 A HA 0.517 4.838 4.320 0.001 0.000 0.246 137 A C -1.278 176.333 177.584 0.046 0.000 1.089 137 A CA -0.869 51.204 52.037 0.059 0.000 0.790 137 A CB -0.386 18.647 19.000 0.054 0.000 1.042 137 A HN 0.612 nan 8.150 nan 0.000 0.497 138 P HA -0.086 nan 4.420 nan 0.000 0.220 138 P C 0.326 177.643 177.300 0.028 0.000 1.148 138 P CA 1.458 64.570 63.100 0.021 0.000 0.803 138 P CB 0.065 31.773 31.700 0.013 0.000 0.782 139 D N -1.362 119.057 120.400 0.033 0.000 2.358 139 D HA -0.005 4.636 4.640 0.001 0.000 0.224 139 D C 0.178 176.502 176.300 0.039 0.000 1.123 139 D CA 0.108 54.127 54.000 0.033 0.000 0.833 139 D CB -0.824 39.994 40.800 0.030 0.000 0.946 139 D HN 0.135 nan 8.370 nan 0.000 0.505 140 T N -1.080 113.502 114.554 0.047 0.000 2.945 140 T HA 0.648 4.998 4.350 0.001 0.000 0.286 140 T C -0.063 174.670 174.700 0.054 0.000 1.025 140 T CA -0.767 61.366 62.100 0.055 0.000 1.039 140 T CB 1.977 70.888 68.868 0.072 0.000 1.068 140 T HN 0.077 nan 8.240 nan 0.000 0.497 141 L N -0.850 120.404 121.223 0.052 0.000 2.503 141 L HA 0.919 5.260 4.340 0.001 0.000 0.248 141 L C 0.279 177.177 176.870 0.046 0.000 1.126 141 L CA -1.423 53.442 54.840 0.042 0.000 0.929 141 L CB 0.055 42.127 42.059 0.021 0.000 1.544 141 L HN 0.958 nan 8.230 nan 0.000 0.404 142 G N -0.243 108.571 108.800 0.023 0.000 2.442 142 G HA2 0.376 4.337 3.960 0.001 0.000 0.249 142 G HA3 0.376 4.337 3.960 0.001 0.000 0.249 142 G C 0.688 175.599 174.900 0.017 0.000 1.263 142 G CA 0.019 45.135 45.100 0.028 0.000 0.846 142 G HN 0.937 nan 8.290 nan 0.000 0.555 143 I N 1.271 121.861 120.570 0.033 0.000 2.286 143 I HA -0.038 4.133 4.170 0.001 0.000 0.248 143 I C 1.085 177.161 176.117 -0.068 0.000 1.115 143 I CA 0.531 61.818 61.300 -0.022 0.000 1.392 143 I CB -0.022 37.936 38.000 -0.069 0.000 1.065 143 I HN 0.262 nan 8.210 nan 0.000 0.418 144 L N 1.492 122.685 121.223 -0.050 0.000 2.453 144 L HA -0.025 4.316 4.340 0.001 0.000 0.272 144 L C 1.366 178.210 176.870 -0.044 0.000 1.182 144 L CA 0.127 54.935 54.840 -0.052 0.000 0.858 144 L CB 0.519 42.578 42.059 -0.001 0.000 1.120 144 L HN 0.182 nan 8.230 nan 0.000 0.474 145 E N 0.611 120.780 120.200 -0.052 0.000 2.208 145 E HA -0.151 4.200 4.350 0.001 0.000 0.193 145 E C 0.086 176.683 176.600 -0.005 0.000 0.988 145 E CA 0.694 57.079 56.400 -0.026 0.000 0.828 145 E CB 0.114 29.805 29.700 -0.015 0.000 0.763 145 E HN 0.504 nan 8.360 nan 0.000 0.478 146 D N 1.072 121.473 120.400 0.002 0.000 2.522 146 D HA 0.033 4.674 4.640 0.001 0.000 0.218 146 D C -0.472 175.851 176.300 0.038 0.000 1.149 146 D CA -0.246 53.786 54.000 0.054 0.000 0.981 146 D CB -0.024 40.843 40.800 0.110 0.000 1.041 146 D HN 0.068 nan 8.370 nan 0.000 0.518 147 R N 1.580 122.078 120.500 -0.005 0.000 2.902 147 R HA 0.611 4.952 4.340 0.001 0.000 0.258 147 R C -0.350 175.897 176.300 -0.088 0.000 1.071 147 R CA -1.037 55.032 56.100 -0.052 0.000 1.024 147 R CB 0.806 31.075 30.300 -0.052 0.000 1.184 147 R HN 0.059 nan 8.270 nan 0.000 0.492 148 L N 1.166 122.300 121.223 -0.149 0.000 2.439 148 L HA 0.205 4.546 4.340 0.001 0.000 0.269 148 L C 0.165 176.969 176.870 -0.109 0.000 1.179 148 L CA 0.202 54.942 54.840 -0.167 0.000 0.828 148 L CB 0.445 42.342 42.059 -0.270 0.000 1.106 148 L HN 0.782 nan 8.230 nan 0.000 0.467 149 E N 0.613 120.776 120.200 -0.062 0.000 2.383 149 E HA 0.335 4.686 4.350 0.001 0.000 0.275 149 E C -0.816 175.818 176.600 0.056 0.000 0.918 149 E CA -1.001 55.394 56.400 -0.009 0.000 0.764 149 E CB 1.202 30.909 29.700 0.011 0.000 1.252 149 E HN 0.600 nan 8.360 nan 0.000 0.449 150 N N 0.749 119.485 118.700 0.061 0.000 2.708 150 N HA -0.235 4.506 4.740 0.001 0.000 0.249 150 N C 0.587 176.205 175.510 0.179 0.000 1.097 150 N CA 0.472 53.578 53.050 0.093 0.000 0.710 150 N CB -1.113 37.423 38.487 0.082 0.000 1.032 150 N HN 0.515 nan 8.380 nan 0.000 0.551 151 L N 0.728 122.018 121.223 0.113 0.000 2.083 151 L HA -0.193 4.148 4.340 0.001 0.000 0.209 151 L C 2.637 179.609 176.870 0.171 0.000 1.083 151 L CA 1.532 56.459 54.840 0.144 0.000 0.752 151 L CB -0.420 41.518 42.059 -0.203 0.000 0.899 151 L HN 0.437 nan 8.230 nan 0.000 0.433 152 E N -0.044 120.255 120.200 0.164 0.000 2.463 152 E HA -0.257 4.094 4.350 0.001 0.000 0.201 152 E C 1.523 178.119 176.600 -0.007 0.000 1.045 152 E CA 0.964 57.444 56.400 0.132 0.000 0.872 152 E CB -0.161 29.634 29.700 0.157 0.000 0.797 152 E HN 0.414 nan 8.360 nan 0.000 0.538 153 Q N -0.372 119.374 119.800 -0.089 0.000 2.403 153 Q HA 0.189 4.530 4.340 0.001 0.000 0.203 153 Q C -0.574 175.125 176.000 -0.503 0.000 0.932 153 Q CA 0.259 55.880 55.803 -0.303 0.000 0.945 153 Q CB 0.067 28.567 28.738 -0.398 0.000 1.045 153 Q HN 0.356 nan 8.270 nan 0.000 0.511 154 Y N -2.513 117.628 120.300 -0.265 0.000 2.568 154 Y HA 0.516 5.066 4.550 0.001 0.000 0.327 154 Y C 1.647 177.283 175.900 -0.440 0.000 1.163 154 Y CA -0.629 57.224 58.100 -0.413 0.000 1.219 154 Y CB 0.912 38.911 38.460 -0.769 0.000 1.308 154 Y HN -0.082 nan 8.280 nan 0.000 0.503 155 G N 0.628 109.346 108.800 -0.136 0.000 2.448 155 G HA2 -0.099 3.862 3.960 0.001 0.000 0.218 155 G HA3 -0.099 3.862 3.960 0.001 0.000 0.218 155 G C 0.294 175.170 174.900 -0.040 0.000 1.135 155 G CA 0.037 45.106 45.100 -0.052 0.000 0.784 155 G HN 0.457 nan 8.290 nan 0.000 0.543 156 F N 1.405 121.424 119.950 0.115 0.000 2.440 156 F HA 0.577 5.105 4.527 0.002 0.000 0.323 156 F C 0.287 176.153 175.800 0.109 0.000 1.192 156 F CA -2.044 55.994 58.000 0.063 0.000 1.252 156 F CB 0.472 39.464 39.000 -0.014 0.000 1.214 156 F HN 0.210 nan 8.300 nan 0.000 0.578 157 E N 0.351 120.783 120.200 0.387 0.000 2.207 157 E HA 0.691 5.042 4.350 0.001 0.000 0.270 157 E C -1.533 175.343 176.600 0.459 0.000 0.927 157 E CA -1.201 55.426 56.400 0.378 0.000 0.799 157 E CB 2.312 32.229 29.700 0.361 0.000 1.172 157 E HN 0.476 nan 8.360 nan 0.000 0.404 158 V N 1.936 122.055 119.914 0.341 0.000 2.604 158 V HA 0.444 4.565 4.120 0.001 0.000 0.305 158 V C -0.549 175.521 176.094 -0.041 0.000 1.043 158 V CA -0.925 61.517 62.300 0.236 0.000 0.888 158 V CB 1.701 33.735 31.823 0.352 0.000 0.995 158 V HN 0.558 nan 8.190 nan 0.000 0.429 159 R N 2.387 122.660 120.500 -0.380 0.000 2.343 159 R HA 0.516 4.857 4.340 0.001 0.000 0.320 159 R C -0.980 175.102 176.300 -0.362 0.000 0.956 159 R CA -0.448 55.222 56.100 -0.716 0.000 0.836 159 R CB 0.920 30.418 30.300 -1.337 0.000 1.151 159 R HN 0.676 nan 8.270 nan 0.000 0.450 160 D N 3.662 124.084 120.400 0.037 0.000 2.446 160 D HA 0.135 4.776 4.640 0.001 0.000 0.251 160 D C -0.946 175.320 176.300 -0.058 0.000 1.137 160 D CA -0.414 53.627 54.000 0.067 0.000 0.890 160 D CB 0.373 41.364 40.800 0.318 0.000 1.071 160 D HN 0.355 nan 8.370 nan 0.000 0.528 161 Y N 1.193 121.477 120.300 -0.027 0.000 2.393 161 Y HA 0.505 5.056 4.550 0.001 0.000 0.338 161 Y C 0.673 176.513 175.900 -0.100 0.000 1.029 161 Y CA -0.616 57.462 58.100 -0.038 0.000 1.239 161 Y CB 1.358 39.746 38.460 -0.120 0.000 1.170 161 Y HN 0.313 nan 8.280 nan 0.000 0.515 162 A N 3.529 126.523 122.820 0.289 0.000 2.459 162 A HA 0.617 4.938 4.320 0.001 0.000 0.296 162 A C -1.559 176.264 177.584 0.398 0.000 1.039 162 A CA -0.788 51.446 52.037 0.329 0.000 0.698 162 A CB 0.666 19.797 19.000 0.219 0.000 1.261 162 A HN 0.901 nan 8.150 nan 0.000 0.405 163 H N 1.077 120.430 119.070 0.472 0.000 2.472 163 H HA 0.304 4.860 4.556 0.001 0.000 0.338 163 H C -0.725 174.699 175.328 0.159 0.000 1.133 163 H CA -0.830 55.357 56.048 0.232 0.000 1.216 163 H CB 1.449 31.212 29.762 0.002 0.000 1.497 163 H HN 0.630 nan 8.280 nan 0.000 0.500 164 D N 1.150 121.706 120.400 0.259 0.000 2.424 164 D HA 0.095 4.736 4.640 0.001 0.000 0.244 164 D C 1.207 177.586 176.300 0.131 0.000 1.134 164 D CA 1.638 55.737 54.000 0.166 0.000 0.881 164 D CB 1.349 42.223 40.800 0.124 0.000 1.191 164 D HN 0.979 nan 8.370 nan 0.000 0.445 165 G N 3.196 112.059 108.800 0.105 0.000 2.339 165 G HA2 -0.229 3.732 3.960 0.001 0.000 0.209 165 G HA3 -0.229 3.732 3.960 0.001 0.000 0.209 165 G C 0.369 175.321 174.900 0.087 0.000 1.015 165 G CA -0.102 45.044 45.100 0.076 0.000 0.635 165 G HN 0.568 nan 8.290 nan 0.000 0.499 166 D N 1.848 122.325 120.400 0.128 0.000 2.483 166 D HA 0.457 5.098 4.640 0.001 0.000 0.220 166 D C 1.988 178.365 176.300 0.129 0.000 1.173 166 D CA -0.456 53.633 54.000 0.149 0.000 0.964 166 D CB -0.001 40.954 40.800 0.259 0.000 1.046 166 D HN 0.119 nan 8.370 nan 0.000 0.517 167 M N 2.037 121.663 119.600 0.043 0.000 2.086 167 M HA -0.205 4.276 4.480 0.001 0.000 0.261 167 M C 1.258 177.675 176.300 0.195 0.000 1.067 167 M CA 1.240 56.576 55.300 0.060 0.000 1.116 167 M CB -0.783 31.795 32.600 -0.036 0.000 1.348 167 M HN 0.458 nan 8.290 nan 0.000 0.407 168 Y N 0.127 120.492 120.300 0.108 0.000 2.403 168 Y HA -0.037 4.513 4.550 0.001 0.000 0.291 168 Y C 2.522 178.476 175.900 0.091 0.000 1.143 168 Y CA 0.912 59.068 58.100 0.092 0.000 1.257 168 Y CB -1.523 36.996 38.460 0.099 0.000 0.984 168 Y HN 0.267 nan 8.280 nan 0.000 0.550 169 A N -0.735 122.244 122.820 0.266 0.000 2.132 169 A HA 0.152 4.473 4.320 0.001 0.000 0.213 169 A C 0.950 178.632 177.584 0.163 0.000 1.154 169 A CA 0.752 52.909 52.037 0.201 0.000 0.753 169 A CB -0.324 18.816 19.000 0.233 0.000 0.826 169 A HN 0.231 nan 8.150 nan 0.000 0.469 170 S N 0.299 116.098 115.700 0.166 0.000 2.386 170 S HA 0.529 5.000 4.470 0.001 0.000 0.152 170 S C -0.713 173.958 174.600 0.119 0.000 1.511 170 S CA -0.635 57.645 58.200 0.134 0.000 1.246 170 S CB -0.085 63.201 63.200 0.143 0.000 1.338 170 S HN 0.074 nan 8.310 nan 0.000 0.409 171 I N 2.064 122.699 120.570 0.108 0.000 2.440 171 I HA 0.482 4.653 4.170 0.001 0.000 0.294 171 I C 0.944 177.097 176.117 0.060 0.000 0.995 171 I CA -0.495 60.859 61.300 0.089 0.000 1.306 171 I CB 0.776 38.822 38.000 0.077 0.000 1.407 171 I HN 0.702 nan 8.210 nan 0.000 0.501 172 K N 3.627 124.059 120.400 0.054 0.000 2.368 172 K HA 0.405 4.726 4.320 0.001 0.000 0.282 172 K C 1.210 177.826 176.600 0.027 0.000 1.035 172 K CA 0.362 56.675 56.287 0.042 0.000 0.973 172 K CB -0.374 32.152 32.500 0.043 0.000 0.957 172 K HN 0.816 nan 8.250 nan 0.000 0.474 173 E N 1.478 121.692 120.200 0.024 0.000 2.114 173 E HA -0.264 4.086 4.350 0.001 0.000 0.199 173 E C 1.514 178.124 176.600 0.015 0.000 1.008 173 E CA 2.013 58.421 56.400 0.014 0.000 0.810 173 E CB -0.702 29.011 29.700 0.022 0.000 0.739 173 E HN 0.817 nan 8.360 nan 0.000 0.456 174 D N 0.573 120.989 120.400 0.028 0.000 2.310 174 D HA -0.059 4.581 4.640 0.001 0.000 0.212 174 D C 0.739 177.062 176.300 0.039 0.000 0.965 174 D CA 1.144 55.167 54.000 0.038 0.000 0.879 174 D CB -0.087 40.736 40.800 0.038 0.000 0.921 174 D HN 0.442 nan 8.370 nan 0.000 0.510 175 D N -0.370 120.046 120.400 0.027 0.000 2.349 175 D HA 0.006 4.646 4.640 0.001 0.000 0.214 175 D C 1.798 178.094 176.300 -0.006 0.000 1.063 175 D CA -0.216 53.803 54.000 0.031 0.000 0.847 175 D CB 0.265 41.090 40.800 0.042 0.000 0.933 175 D HN 0.047 nan 8.370 nan 0.000 0.513 176 L N 0.606 121.785 121.223 -0.074 0.000 2.187 176 L HA -0.128 4.213 4.340 0.001 0.000 0.213 176 L C 1.199 177.816 176.870 -0.422 0.000 1.100 176 L CA 1.686 56.373 54.840 -0.255 0.000 0.765 176 L CB -0.390 41.457 42.059 -0.353 0.000 0.904 176 L HN 0.217 nan 8.230 nan 0.000 0.437 177 H N -1.459 117.630 119.070 0.031 0.000 2.662 177 H HA 0.231 4.788 4.556 0.002 0.000 0.268 177 H C 0.248 175.608 175.328 0.052 0.000 1.152 177 H CA -0.350 55.716 56.048 0.029 0.000 1.072 177 H CB 0.301 30.076 29.762 0.023 0.000 1.660 177 H HN 0.418 nan 8.280 nan 0.000 0.584 178 E N 0.613 120.886 120.200 0.121 0.000 2.415 178 E HA -0.120 4.230 4.350 0.001 0.000 0.262 178 E C 0.740 177.432 176.600 0.152 0.000 1.038 178 E CA -0.225 56.254 56.400 0.133 0.000 0.921 178 E CB 0.694 30.456 29.700 0.103 0.000 0.950 178 E HN 0.238 nan 8.360 nan 0.000 0.438 179 Y N 4.169 124.501 120.300 0.053 0.000 2.040 179 Y HA -0.302 4.248 4.550 0.001 0.000 0.275 179 Y C 1.694 177.622 175.900 0.047 0.000 1.171 179 Y CA 2.665 60.792 58.100 0.045 0.000 1.123 179 Y CB -0.110 38.372 38.460 0.036 0.000 0.963 179 Y HN 0.725 nan 8.280 nan 0.000 0.493 180 E N -0.494 119.744 120.200 0.063 0.000 2.085 180 E HA -0.182 4.169 4.350 0.001 0.000 0.194 180 E C 2.310 178.899 176.600 -0.017 0.000 0.994 180 E CA 1.720 58.112 56.400 -0.013 0.000 0.801 180 E CB -0.545 29.215 29.700 0.101 0.000 0.743 180 E HN 0.380 nan 8.360 nan 0.000 0.453 181 V N 0.737 120.667 119.914 0.027 0.000 2.358 181 V HA -0.262 3.858 4.120 0.001 0.000 0.246 181 V C 2.187 178.249 176.094 -0.054 0.000 1.047 181 V CA 1.768 64.084 62.300 0.025 0.000 1.035 181 V CB -0.789 31.050 31.823 0.027 0.000 0.658 181 V HN 0.370 nan 8.190 nan 0.000 0.452 182 A N -0.233 122.545 122.820 -0.069 0.000 1.933 182 A HA -0.163 4.158 4.320 0.001 0.000 0.218 182 A C 2.179 179.674 177.584 -0.150 0.000 1.175 182 A CA 1.832 53.818 52.037 -0.085 0.000 0.628 182 A CB -0.495 18.483 19.000 -0.037 0.000 0.814 182 A HN 0.508 nan 8.150 nan 0.000 0.444 183 I N -0.583 119.847 120.570 -0.233 0.000 2.353 183 I HA -0.144 4.026 4.170 0.001 0.000 0.248 183 I C 2.687 178.726 176.117 -0.130 0.000 1.119 183 I CA 0.907 62.068 61.300 -0.232 0.000 1.417 183 I CB -0.718 37.067 38.000 -0.360 0.000 1.078 183 I HN 0.412 nan 8.210 nan 0.000 0.421 184 G N 0.842 109.590 108.800 -0.087 0.000 2.476 184 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 184 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 184 G C 1.841 176.611 174.900 -0.217 0.000 1.164 184 G CA 0.531 45.576 45.100 -0.091 0.000 0.768 184 G HN 0.276 nan 8.290 nan 0.000 0.560 185 R N -0.346 120.028 120.500 -0.210 0.000 2.096 185 R HA 0.056 4.397 4.340 0.001 0.000 0.235 185 R C 2.657 178.878 176.300 -0.131 0.000 1.127 185 R CA 0.953 56.939 56.100 -0.189 0.000 0.968 185 R CB -0.359 29.849 30.300 -0.155 0.000 0.861 185 R HN 0.407 nan 8.270 nan 0.000 0.440 186 I N 0.069 120.571 120.570 -0.114 0.000 2.163 186 I HA -0.307 3.864 4.170 0.001 0.000 0.243 186 I C 2.265 178.367 176.117 -0.026 0.000 1.085 186 I CA 1.260 62.505 61.300 -0.091 0.000 1.347 186 I CB -0.234 37.699 38.000 -0.112 0.000 1.044 186 I HN 0.001 nan 8.210 nan 0.000 0.408 187 V N 0.506 120.421 119.914 0.002 0.000 2.287 187 V HA -0.338 3.783 4.120 0.001 0.000 0.248 187 V C 2.413 178.649 176.094 0.237 0.000 1.053 187 V CA 2.061 64.445 62.300 0.139 0.000 1.027 187 V CB -0.448 31.425 31.823 0.083 0.000 0.646 187 V HN 0.401 nan 8.190 nan 0.000 0.447 188 M N -0.927 118.741 119.600 0.113 0.000 2.229 188 M HA -0.161 4.320 4.480 0.001 0.000 0.264 188 M C 1.973 178.397 176.300 0.206 0.000 1.063 188 M CA 1.697 57.095 55.300 0.163 0.000 1.114 188 M CB -0.278 32.362 32.600 0.068 0.000 1.387 188 M HN 0.225 nan 8.290 nan 0.000 0.420 189 K N -0.118 120.299 120.400 0.028 0.000 2.379 189 K HA 0.262 4.582 4.320 0.001 0.000 0.194 189 K C 0.507 177.074 176.600 -0.056 0.000 1.031 189 K CA -0.176 56.018 56.287 -0.155 0.000 1.037 189 K CB 0.280 32.557 32.500 -0.370 0.000 0.824 189 K HN 0.167 nan 8.250 nan 0.000 0.516 190 A N 1.231 124.076 122.820 0.043 0.000 2.407 190 A HA 0.089 4.410 4.320 0.001 0.000 0.248 190 A C 1.174 178.754 177.584 -0.006 0.000 1.082 190 A CA -0.046 52.009 52.037 0.029 0.000 0.785 190 A CB 0.373 19.452 19.000 0.132 0.000 1.020 190 A HN 0.277 nan 8.150 nan 0.000 0.489 191 S N 0.978 116.668 115.700 -0.017 0.000 2.496 191 S HA 0.444 4.915 4.470 0.001 0.000 0.224 191 S C 0.853 175.389 174.600 -0.107 0.000 0.996 191 S CA 0.523 58.703 58.200 -0.033 0.000 0.927 191 S CB -0.340 62.861 63.200 0.002 0.000 0.774 191 S HN 2.207 nan 8.310 nan 0.000 0.524 192 G N -0.388 108.363 108.800 -0.082 0.000 2.313 192 G HA2 0.387 4.348 3.960 0.001 0.000 0.296 192 G HA3 0.387 4.348 3.960 0.001 0.000 0.296 192 G C -0.435 174.656 174.900 0.320 0.000 1.356 192 G CA -0.541 44.567 45.100 0.013 0.000 0.833 192 G HN 0.040 nan 8.290 nan 0.000 0.552 193 F N -0.026 120.139 119.950 0.359 0.000 2.187 193 F HA 0.465 4.993 4.527 0.001 0.000 0.295 193 F C 1.098 176.983 175.800 0.140 0.000 1.091 193 F CA 1.029 59.199 58.000 0.282 0.000 1.308 193 F CB 0.177 39.298 39.000 0.201 0.000 1.030 193 F HN 0.271 nan 8.300 nan 0.000 0.487 194 I N -0.535 120.224 120.570 0.315 0.000 2.582 194 I HA 0.601 4.772 4.170 0.001 0.000 0.292 194 I C 0.271 176.460 176.117 0.120 0.000 1.066 194 I CA -0.314 61.098 61.300 0.186 0.000 1.053 194 I CB 1.591 39.708 38.000 0.196 0.000 1.241 194 I HN 0.186 nan 8.210 nan 0.000 0.421 195 G N 3.569 112.414 108.800 0.074 0.000 2.530 195 G HA2 0.285 4.246 3.960 0.001 0.000 0.081 195 G HA3 0.285 4.246 3.960 0.001 0.000 0.081 195 G C -0.204 174.715 174.900 0.031 0.000 1.062 195 G CA -0.052 45.078 45.100 0.051 0.000 1.108 195 G HN 0.860 nan 8.290 nan 0.000 0.466 196 G N -0.408 108.404 108.800 0.021 0.000 2.489 196 G HA2 0.461 4.422 3.960 0.001 0.000 0.271 196 G HA3 0.461 4.422 3.960 0.001 0.000 0.271 196 G C 1.255 176.156 174.900 0.001 0.000 1.427 196 G CA 0.699 45.806 45.100 0.010 0.000 1.057 196 G HN 1.055 nan 8.290 nan 0.000 0.532 197 R N -0.930 119.566 120.500 -0.006 0.000 2.200 197 R HA -0.037 4.304 4.340 0.001 0.000 0.234 197 R C 0.237 176.520 176.300 -0.027 0.000 1.127 197 R CA 1.709 57.800 56.100 -0.016 0.000 0.989 197 R CB -0.100 30.189 30.300 -0.018 0.000 0.869 197 R HN 0.299 nan 8.270 nan 0.000 0.459 198 D N 1.461 121.846 120.400 -0.025 0.000 2.368 198 D HA 0.036 4.677 4.640 0.001 0.000 0.218 198 D C 0.118 176.399 176.300 -0.031 0.000 1.112 198 D CA 0.219 54.195 54.000 -0.039 0.000 0.834 198 D CB 0.613 41.388 40.800 -0.041 0.000 0.953 198 D HN 0.319 nan 8.370 nan 0.000 0.505 199 S N -0.659 115.029 115.700 -0.020 0.000 2.589 199 S HA 0.104 4.575 4.470 0.001 0.000 0.265 199 S C 1.758 176.316 174.600 -0.070 0.000 1.342 199 S CA -0.718 57.474 58.200 -0.014 0.000 1.005 199 S CB 1.774 64.980 63.200 0.010 0.000 0.909 199 S HN -0.108 nan 8.310 nan 0.000 0.555 200 V N 1.848 121.684 119.914 -0.130 0.000 2.282 200 V HA -0.176 3.945 4.120 0.001 0.000 0.249 200 V C 2.518 178.443 176.094 -0.283 0.000 1.057 200 V CA 2.063 64.180 62.300 -0.305 0.000 1.032 200 V CB -0.959 30.400 31.823 -0.773 0.000 0.645 200 V HN 0.804 nan 8.190 nan 0.000 0.447 201 V N 0.004 119.773 119.914 -0.242 0.000 2.358 201 V HA -0.229 3.892 4.120 0.001 0.000 0.246 201 V C 2.657 178.713 176.094 -0.063 0.000 1.047 201 V CA 1.892 64.120 62.300 -0.120 0.000 1.035 201 V CB -1.033 30.778 31.823 -0.020 0.000 0.658 201 V HN 0.568 nan 8.190 nan 0.000 0.452 202 A N -0.719 122.070 122.820 -0.051 0.000 1.877 202 A HA -0.286 4.035 4.320 0.001 0.000 0.216 202 A C 2.171 179.729 177.584 -0.045 0.000 1.186 202 A CA 1.927 53.943 52.037 -0.035 0.000 0.620 202 A CB -0.482 18.501 19.000 -0.028 0.000 0.822 202 A HN 0.618 nan 8.150 nan 0.000 0.443 203 Q N -0.493 119.268 119.800 -0.065 0.000 2.124 203 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 203 Q C 2.077 178.042 176.000 -0.058 0.000 0.977 203 Q CA 1.253 57.016 55.803 -0.067 0.000 0.850 203 Q CB -0.327 28.359 28.738 -0.086 0.000 0.901 203 Q HN 0.674 nan 8.270 nan 0.000 0.429 204 L N 0.190 121.372 121.223 -0.069 0.000 2.083 204 L HA -0.208 4.133 4.340 0.001 0.000 0.209 204 L C 2.275 179.143 176.870 -0.003 0.000 1.083 204 L CA 0.967 55.784 54.840 -0.038 0.000 0.752 204 L CB -0.330 41.702 42.059 -0.045 0.000 0.899 204 L HN 0.257 nan 8.230 nan 0.000 0.433 205 I N -0.500 120.064 120.570 -0.010 0.000 2.179 205 I HA -0.297 3.873 4.170 0.001 0.000 0.242 205 I C 2.861 178.979 176.117 0.001 0.000 1.088 205 I CA 1.380 62.681 61.300 0.002 0.000 1.357 205 I CB -0.247 37.752 38.000 -0.002 0.000 1.051 205 I HN 0.165 nan 8.210 nan 0.000 0.409 206 E N 0.854 121.048 120.200 -0.010 0.000 2.077 206 E HA -0.246 4.104 4.350 0.001 0.000 0.193 206 E C 2.088 178.686 176.600 -0.002 0.000 0.989 206 E CA 1.363 57.757 56.400 -0.011 0.000 0.800 206 E CB -0.566 29.120 29.700 -0.023 0.000 0.746 206 E HN 0.439 nan 8.360 nan 0.000 0.452 207 L N -0.203 121.022 121.223 0.004 0.000 2.017 207 L HA 0.107 4.448 4.340 0.001 0.000 0.208 207 L C 1.815 178.717 176.870 0.052 0.000 1.073 207 L CA 2.404 57.260 54.840 0.027 0.000 0.745 207 L CB -1.076 41.002 42.059 0.031 0.000 0.894 207 L HN 0.538 nan 8.230 nan 0.000 0.432 208 G N -1.900 106.933 108.800 0.055 0.000 2.574 208 G HA2 -0.463 3.498 3.960 0.001 0.000 0.286 208 G HA3 -0.463 3.498 3.960 0.001 0.000 0.286 208 G C 0.470 175.421 174.900 0.084 0.000 1.212 208 G CA 0.895 46.027 45.100 0.055 0.000 0.979 208 G HN 0.605 nan 8.290 nan 0.000 0.557 209 Q N -2.608 117.218 119.800 0.044 0.000 2.755 209 Q HA -0.259 4.081 4.340 0.001 0.000 0.190 209 Q C 0.981 176.946 176.000 -0.058 0.000 2.840 209 Q CA 2.197 58.007 55.803 0.012 0.000 0.265 209 Q CB -0.615 28.163 28.738 0.067 0.000 0.240 209 Q HN 0.907 nan 8.270 nan 0.000 0.447 210 R N 0.478 120.947 120.500 -0.052 0.000 2.836 210 R HA 0.561 4.902 4.340 0.001 0.000 0.269 210 R C -2.784 173.510 176.300 -0.010 0.000 1.010 210 R CA -2.070 53.962 56.100 -0.114 0.000 0.930 210 R CB 1.036 31.124 30.300 -0.353 0.000 1.218 210 R HN -0.081 nan 8.270 nan 0.000 0.473 211 P HA -0.005 nan 4.420 nan 0.000 0.266 211 P C 0.830 178.163 177.300 0.055 0.000 1.193 211 P CA -0.155 62.956 63.100 0.019 0.000 0.770 211 P CB 0.466 32.172 31.700 0.010 0.000 0.836 212 I N 1.831 122.432 120.570 0.053 0.000 2.208 212 I HA -0.218 3.953 4.170 0.001 0.000 0.245 212 I C 2.199 178.364 176.117 0.080 0.000 1.097 212 I CA 2.362 63.701 61.300 0.066 0.000 1.363 212 I CB -1.845 36.185 38.000 0.051 0.000 1.051 212 I HN 0.453 nan 8.210 nan 0.000 0.413 213 T N -1.416 113.179 114.554 0.068 0.000 2.759 213 T HA -0.252 4.099 4.350 0.001 0.000 0.269 213 T C 1.720 176.471 174.700 0.085 0.000 1.042 213 T CA 1.574 63.718 62.100 0.072 0.000 1.140 213 T CB -0.506 68.392 68.868 0.050 0.000 0.864 213 T HN 0.479 nan 8.240 nan 0.000 0.455 214 E N 1.492 121.744 120.200 0.087 0.000 2.106 214 E HA -0.019 4.332 4.350 0.001 0.000 0.192 214 E C 2.458 179.164 176.600 0.177 0.000 0.984 214 E CA 1.076 57.543 56.400 0.111 0.000 0.806 214 E CB -0.799 28.950 29.700 0.080 0.000 0.750 214 E HN 0.632 nan 8.360 nan 0.000 0.458 215 G N 0.965 109.883 108.800 0.196 0.000 2.403 215 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 215 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 215 G C 1.567 176.530 174.900 0.105 0.000 1.154 215 G CA 0.590 45.793 45.100 0.171 0.000 0.784 215 G HN 0.232 nan 8.290 nan 0.000 0.538 216 I N 1.315 121.967 120.570 0.137 0.000 2.179 216 I HA -0.169 4.002 4.170 0.001 0.000 0.242 216 I C 3.292 179.543 176.117 0.224 0.000 1.088 216 I CA 0.990 62.434 61.300 0.241 0.000 1.357 216 I CB -0.177 37.970 38.000 0.245 0.000 1.051 216 I HN 0.239 nan 8.210 nan 0.000 0.409 217 A N 0.635 123.535 122.820 0.132 0.000 1.883 217 A HA -0.237 4.084 4.320 0.001 0.000 0.217 217 A C 2.252 179.884 177.584 0.079 0.000 1.186 217 A CA 1.726 53.813 52.037 0.084 0.000 0.624 217 A CB -0.870 18.169 19.000 0.065 0.000 0.822 217 A HN 0.393 nan 8.150 nan 0.000 0.444 218 L N -0.322 120.956 121.223 0.091 0.000 2.056 218 L HA -0.015 4.326 4.340 0.001 0.000 0.207 218 L C 2.672 179.571 176.870 0.048 0.000 1.078 218 L CA 2.167 57.048 54.840 0.068 0.000 0.749 218 L CB -0.808 41.297 42.059 0.077 0.000 0.901 218 L HN 0.343 nan 8.230 nan 0.000 0.433 219 A N -0.368 122.487 122.820 0.058 0.000 1.908 219 A HA -0.128 4.193 4.320 0.001 0.000 0.218 219 A C 2.358 180.002 177.584 0.101 0.000 1.181 219 A CA 1.731 53.803 52.037 0.057 0.000 0.627 219 A CB -1.681 17.328 19.000 0.016 0.000 0.818 219 A HN 0.541 nan 8.150 nan 0.000 0.445 220 G N -0.636 108.248 108.800 0.139 0.000 2.440 220 G HA2 -0.022 3.939 3.960 0.001 0.000 0.218 220 G HA3 -0.022 3.939 3.960 0.001 0.000 0.218 220 G C 1.730 176.611 174.900 -0.032 0.000 1.154 220 G CA 1.528 46.627 45.100 -0.002 0.000 0.767 220 G HN 0.851 nan 8.290 nan 0.000 0.552 221 A N 0.458 123.273 122.820 -0.007 0.000 1.930 221 A HA 0.142 4.463 4.320 0.001 0.000 0.217 221 A C 2.386 179.962 177.584 -0.015 0.000 1.175 221 A CA 1.081 53.106 52.037 -0.020 0.000 0.627 221 A CB -0.275 18.721 19.000 -0.007 0.000 0.815 221 A HN 0.380 nan 8.150 nan 0.000 0.443 222 I N -0.430 120.148 120.570 0.013 0.000 2.252 222 I HA -0.236 3.935 4.170 0.001 0.000 0.245 222 I C 2.238 178.375 176.117 0.034 0.000 1.102 222 I CA 1.186 62.514 61.300 0.046 0.000 1.385 222 I CB -0.265 37.788 38.000 0.088 0.000 1.064 222 I HN 0.288 nan 8.210 nan 0.000 0.414 223 I N 0.564 121.121 120.570 -0.022 0.000 2.226 223 I HA -0.305 3.866 4.170 0.001 0.000 0.245 223 I C 2.050 178.156 176.117 -0.018 0.000 1.100 223 I CA 1.329 62.596 61.300 -0.055 0.000 1.374 223 I CB -0.474 37.380 38.000 -0.243 0.000 1.057 223 I HN 0.226 nan 8.210 nan 0.000 0.413 224 D N 1.017 121.393 120.400 -0.040 0.000 2.149 224 D HA -0.175 4.466 4.640 0.001 0.000 0.198 224 D C 2.218 178.497 176.300 -0.036 0.000 0.990 224 D CA 1.643 55.621 54.000 -0.037 0.000 0.839 224 D CB -0.104 40.659 40.800 -0.061 0.000 0.948 224 D HN 0.395 nan 8.370 nan 0.000 0.460 225 A N 0.478 123.262 122.820 -0.060 0.000 1.897 225 A HA -0.046 4.275 4.320 0.001 0.000 0.215 225 A C 2.408 179.950 177.584 -0.069 0.000 1.181 225 A CA 0.562 52.519 52.037 -0.133 0.000 0.620 225 A CB -0.686 18.232 19.000 -0.137 0.000 0.821 225 A HN 0.172 nan 8.150 nan 0.000 0.443 226 L N -0.525 120.740 121.223 0.071 0.000 2.079 226 L HA -0.183 4.158 4.340 0.001 0.000 0.210 226 L C 2.765 179.717 176.870 0.136 0.000 1.081 226 L CA 1.780 56.726 54.840 0.177 0.000 0.752 226 L CB -0.803 41.380 42.059 0.206 0.000 0.896 226 L HN 0.342 nan 8.230 nan 0.000 0.433 227 T N -0.442 114.166 114.554 0.089 0.000 2.777 227 T HA -0.216 4.135 4.350 0.001 0.000 0.266 227 T C 1.601 176.326 174.700 0.041 0.000 1.040 227 T CA 1.346 63.487 62.100 0.069 0.000 1.141 227 T CB -0.365 68.538 68.868 0.058 0.000 0.868 227 T HN 0.249 nan 8.240 nan 0.000 0.444 228 F N 1.305 121.161 119.950 -0.156 0.000 2.120 228 F HA -0.147 4.381 4.527 0.001 0.000 0.300 228 F C 1.599 177.256 175.800 -0.239 0.000 1.095 228 F CA 1.266 59.118 58.000 -0.247 0.000 1.249 228 F CB -0.433 38.325 39.000 -0.403 0.000 0.995 228 F HN 0.092 nan 8.300 nan 0.000 0.480 229 F N 0.211 120.087 119.950 -0.124 0.000 2.259 229 F HA 0.072 4.600 4.527 0.002 0.000 0.298 229 F C 2.494 178.189 175.800 -0.176 0.000 1.088 229 F CA 0.779 58.620 58.000 -0.266 0.000 1.358 229 F CB -1.481 37.376 39.000 -0.239 0.000 1.040 229 F HN 0.070 nan 8.300 nan 0.000 0.505 230 A N 0.112 122.976 122.820 0.074 0.000 1.930 230 A HA 0.224 4.545 4.320 0.001 0.000 0.215 230 A C 1.873 179.444 177.584 -0.022 0.000 1.176 230 A CA 1.463 53.524 52.037 0.040 0.000 0.632 230 A CB -0.677 18.353 19.000 0.049 0.000 0.819 230 A HN 0.222 nan 8.150 nan 0.000 0.445 231 R N -0.417 120.042 120.500 -0.067 0.000 2.701 231 R HA 0.625 4.966 4.340 0.001 0.000 0.281 231 R C -0.383 175.835 176.300 -0.136 0.000 1.367 231 R CA 0.476 56.529 56.100 -0.078 0.000 1.510 231 R CB -0.422 29.852 30.300 -0.043 0.000 1.306 231 R HN 0.381 nan 8.270 nan 0.000 0.682 232 S N 0.129 115.697 115.700 -0.220 0.000 2.562 232 S HA 0.438 4.909 4.470 0.001 0.000 0.274 232 S C -1.106 173.317 174.600 -0.294 0.000 1.160 232 S CA -0.607 57.405 58.200 -0.313 0.000 0.933 232 S CB 0.955 63.775 63.200 -0.632 0.000 1.100 232 S HN 0.660 nan 8.310 nan 0.000 0.468 233 R N 3.879 124.271 120.500 -0.180 0.000 2.345 233 R HA 0.357 4.698 4.340 0.001 0.000 0.331 233 R C 0.525 176.757 176.300 -0.114 0.000 1.067 233 R CA 0.277 56.308 56.100 -0.114 0.000 0.962 233 R CB 0.040 30.311 30.300 -0.048 0.000 0.987 233 R HN 0.627 nan 8.270 nan 0.000 0.451 234 M N -0.387 119.137 119.600 -0.125 0.000 2.788 234 M HA 0.616 5.097 4.480 0.001 0.000 0.291 234 M C 0.287 176.642 176.300 0.092 0.000 1.213 234 M CA -0.968 54.311 55.300 -0.036 0.000 0.768 234 M CB 0.960 33.389 32.600 -0.285 0.000 1.766 234 M HN 0.405 nan 8.290 nan 0.000 0.460 235 G N 0.331 109.325 108.800 0.322 0.000 2.712 235 G HA2 0.234 4.195 3.960 0.001 0.000 0.258 235 G HA3 0.234 4.195 3.960 0.001 0.000 0.258 235 G C -0.348 174.750 174.900 0.330 0.000 1.241 235 G CA 0.145 45.462 45.100 0.362 0.000 0.923 235 G HN 0.946 nan 8.290 nan 0.000 0.548 236 D N -2.363 118.216 120.400 0.298 0.000 2.501 236 D HA 0.095 4.736 4.640 0.001 0.000 0.226 236 D C 0.732 177.280 176.300 0.414 0.000 1.198 236 D CA -0.094 54.064 54.000 0.264 0.000 0.830 236 D CB 0.367 41.265 40.800 0.164 0.000 1.014 236 D HN 0.401 nan 8.370 nan 0.000 0.496 237 K N 0.008 120.684 120.400 0.459 0.000 2.592 237 K HA 0.157 4.478 4.320 0.001 0.000 0.203 237 K C -0.605 176.189 176.600 0.322 0.000 1.070 237 K CA -0.668 55.826 56.287 0.346 0.000 1.062 237 K CB 0.369 32.920 32.500 0.084 0.000 0.814 237 K HN -0.013 nan 8.250 nan 0.000 0.502 238 W N 2.503 123.890 121.300 0.146 0.000 2.161 238 W HA 0.111 4.772 4.660 0.002 0.000 0.344 238 W C -1.198 175.232 176.519 -0.149 0.000 1.262 238 W CA -1.656 55.736 57.345 0.079 0.000 1.270 238 W CB 0.015 29.549 29.460 0.123 0.000 1.126 238 W HN -0.081 nan 8.180 nan 0.000 0.598 239 P HA -0.171 nan 4.420 nan 0.000 0.223 239 P C 0.717 177.951 177.300 -0.109 0.000 1.151 239 P CA 1.834 64.596 63.100 -0.564 0.000 0.787 239 P CB -0.107 31.419 31.700 -0.289 0.000 0.788 240 H N -2.141 116.919 119.070 -0.016 0.000 2.547 240 H HA 0.296 4.853 4.556 0.001 0.000 0.266 240 H C 0.761 176.198 175.328 0.180 0.000 0.988 240 H CA -0.345 55.735 56.048 0.053 0.000 1.147 240 H CB -0.811 28.865 29.762 -0.144 0.000 1.365 240 H HN 0.056 nan 8.280 nan 0.000 0.589 241 L N 0.615 121.667 121.223 -0.285 0.000 2.334 241 L HA 0.437 4.778 4.340 0.001 0.000 0.270 241 L C -1.061 175.664 176.870 -0.243 0.000 1.018 241 L CA -1.235 53.498 54.840 -0.179 0.000 0.811 241 L CB 1.233 43.210 42.059 -0.138 0.000 1.271 241 L HN 0.147 nan 8.230 nan 0.000 0.443 242 Y N -0.356 119.773 120.300 -0.285 0.000 2.524 242 Y HA 0.255 4.805 4.550 0.001 0.000 0.347 242 Y C -0.081 175.372 175.900 -0.744 0.000 1.005 242 Y CA -0.971 56.942 58.100 -0.312 0.000 1.025 242 Y CB 1.790 40.098 38.460 -0.252 0.000 1.275 242 Y HN 0.501 nan 8.280 nan 0.000 0.460 243 N N 2.063 120.386 118.700 -0.628 0.000 2.442 243 N HA 0.089 4.830 4.740 0.001 0.000 0.265 243 N C 0.712 175.993 175.510 -0.382 0.000 1.138 243 N CA -0.318 52.345 53.050 -0.644 0.000 0.956 243 N CB 0.718 38.871 38.487 -0.557 0.000 1.067 243 N HN 0.772 nan 8.380 nan 0.000 0.474 244 R N 2.971 123.171 120.500 -0.501 0.000 2.297 244 R HA 0.017 4.358 4.340 0.001 0.000 0.197 244 R C 0.475 176.604 176.300 -0.286 0.000 0.943 244 R CA 0.551 56.407 56.100 -0.408 0.000 1.038 244 R CB -0.298 29.650 30.300 -0.586 0.000 0.957 244 R HN 0.494 nan 8.270 nan 0.000 0.484 245 Y N 1.882 122.115 120.300 -0.112 0.000 2.163 245 Y HA 0.031 4.581 4.550 0.001 0.000 0.288 245 Y C -0.572 175.330 175.900 0.004 0.000 1.136 245 Y CA 0.842 58.912 58.100 -0.050 0.000 1.147 245 Y CB -1.289 37.139 38.460 -0.053 0.000 0.987 245 Y HN 0.138 nan 8.280 nan 0.000 0.509 246 P HA -0.209 nan 4.420 nan 0.000 0.217 246 P C 1.349 178.781 177.300 0.219 0.000 1.148 246 P CA 2.292 65.479 63.100 0.145 0.000 0.828 246 P CB -0.128 31.633 31.700 0.101 0.000 0.783 247 A N -0.799 122.122 122.820 0.169 0.000 1.930 247 A HA -0.122 4.199 4.320 0.001 0.000 0.217 247 A C 2.300 180.030 177.584 0.242 0.000 1.175 247 A CA 1.512 53.740 52.037 0.318 0.000 0.627 247 A CB -1.597 17.619 19.000 0.361 0.000 0.815 247 A HN 0.024 nan 8.150 nan 0.000 0.443 248 V N 0.207 120.207 119.914 0.144 0.000 2.261 248 V HA -0.219 3.902 4.120 0.001 0.000 0.246 248 V C 3.047 179.216 176.094 0.124 0.000 1.047 248 V CA 2.608 64.965 62.300 0.095 0.000 1.015 248 V CB -1.359 30.520 31.823 0.094 0.000 0.642 248 V HN 0.762 nan 8.190 nan 0.000 0.446 249 E N -0.716 119.581 120.200 0.163 0.000 2.409 249 E HA -0.247 4.104 4.350 0.001 0.000 0.198 249 E C 1.817 178.529 176.600 0.187 0.000 1.024 249 E CA 1.326 57.815 56.400 0.147 0.000 0.861 249 E CB -0.653 29.131 29.700 0.139 0.000 0.788 249 E HN 0.662 nan 8.360 nan 0.000 0.521 250 F N 0.501 120.482 119.950 0.051 0.000 2.147 250 F HA 0.151 4.679 4.527 0.002 0.000 0.291 250 F C 2.088 177.905 175.800 0.028 0.000 1.093 250 F CA 0.951 58.965 58.000 0.023 0.000 1.263 250 F CB -0.327 38.673 39.000 0.000 0.000 1.036 250 F HN 0.139 nan 8.300 nan 0.000 0.481 251 L N 0.389 121.511 121.223 -0.168 0.000 2.079 251 L HA -0.204 4.137 4.340 0.001 0.000 0.210 251 L C 2.382 179.281 176.870 0.049 0.000 1.081 251 L CA 1.439 56.153 54.840 -0.210 0.000 0.752 251 L CB -0.625 41.296 42.059 -0.231 0.000 0.896 251 L HN 0.093 nan 8.230 nan 0.000 0.433 252 R N -0.277 120.249 120.500 0.044 0.000 2.316 252 R HA 0.044 4.385 4.340 0.001 0.000 0.202 252 R C 0.023 176.318 176.300 -0.009 0.000 1.029 252 R CA 0.012 56.138 56.100 0.043 0.000 1.018 252 R CB -0.039 30.287 30.300 0.043 0.000 0.888 252 R HN 0.404 nan 8.270 nan 0.000 0.471 253 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 253 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 253 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 253 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 253 Q HN 0.000 nan 8.270 nan 0.000 0.481