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 1uam_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMWIGVISL FPEMFKAITE FGVTGRAVKH NLLKVECWNP RDFTFDKHKT DATA SEQUENCE VDDRPYGGGP GMLMMVQPLR DAIHTAKAAA GEGAKVIYLS PQGRKLDQGG DATA SEQUENCE VTELAQNQKL ILVCGRYEGI DERLIQTEID EEWSIGDYVL TGGELPAMTL DATA SEQUENCE IDAVARFIPG VLGKQXXAEE DSFADGLLDC PHYTRPEVLE GLTVPPVLMS DATA SEQUENCE GHHEEIRKWR LKQSLQRTWL RRPELLEGLA LTDEQRKLLK EAQAEHNSLE DATA SEQUENCE HH 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.475 174.600 -0.208 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 -1 S CB 0.000 63.234 63.200 0.056 0.000 0.593 0 H N 1.915 121.035 119.070 0.083 0.000 3.436 0 H HA 0.524 5.080 4.556 -0.000 0.000 0.244 0 H C 0.087 175.471 175.328 0.094 0.000 1.009 0 H CA 0.017 56.113 56.048 0.079 0.000 1.129 0 H CB 0.623 30.427 29.762 0.071 0.000 1.473 0 H HN 0.474 nan 8.280 nan 0.000 0.510 1 M N 0.571 120.315 119.600 0.240 0.000 2.324 1 M HA 0.257 4.737 4.480 -0.000 0.000 0.288 1 M C -2.099 174.333 176.300 0.220 0.000 1.097 1 M CA -0.847 54.570 55.300 0.195 0.000 0.928 1 M CB 2.386 35.065 32.600 0.133 0.000 1.648 1 M HN 0.311 nan 8.290 nan 0.000 0.460 2 W N 7.376 128.709 121.300 0.056 0.000 2.475 2 W HA 0.720 5.380 4.660 -0.000 0.000 0.317 2 W C -1.991 174.560 176.519 0.053 0.000 1.046 2 W CA -0.487 56.892 57.345 0.056 0.000 1.215 2 W CB 0.841 30.335 29.460 0.057 0.000 1.335 2 W HN 0.482 nan 8.180 nan 0.000 0.471 3 I N 6.907 127.021 120.570 -0.759 0.000 2.410 3 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 3 I C 0.679 176.095 176.117 -1.169 0.000 1.009 3 I CA -0.988 59.863 61.300 -0.748 0.000 1.111 3 I CB 1.421 39.220 38.000 -0.334 0.000 1.262 3 I HN 0.641 nan 8.210 nan 0.000 0.443 4 G N 5.525 113.614 108.800 -1.185 0.000 2.348 4 G HA2 0.597 4.557 3.960 -0.000 0.000 0.312 4 G HA3 0.597 4.557 3.960 -0.000 0.000 0.312 4 G C -0.808 173.978 174.900 -0.190 0.000 1.126 4 G CA -0.284 44.467 45.100 -0.581 0.000 0.865 4 G HN 0.337 nan 8.290 nan 0.000 0.474 5 V N 3.557 123.432 119.914 -0.065 0.000 2.588 5 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 5 V C -0.599 175.516 176.094 0.034 0.000 1.042 5 V CA -0.863 61.352 62.300 -0.142 0.000 0.877 5 V CB 1.882 33.365 31.823 -0.566 0.000 0.996 5 V HN 0.570 nan 8.190 nan 0.000 0.425 6 I N 3.821 124.421 120.570 0.050 0.000 2.328 6 I HA 0.628 4.798 4.170 -0.000 0.000 0.287 6 I C 0.057 176.218 176.117 0.074 0.000 1.012 6 I CA 0.251 61.609 61.300 0.097 0.000 1.195 6 I CB 1.123 39.165 38.000 0.070 0.000 1.350 6 I HN 0.701 nan 8.210 nan 0.000 0.464 7 S N 5.934 121.677 115.700 0.070 0.000 2.537 7 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 7 S C 0.332 174.945 174.600 0.023 0.000 1.148 7 S CA -0.595 57.664 58.200 0.099 0.000 0.868 7 S CB 1.451 64.790 63.200 0.231 0.000 1.115 7 S HN 0.523 nan 8.310 nan 0.000 0.461 8 L N 2.474 123.643 121.223 -0.090 0.000 2.552 8 L HA 0.314 4.654 4.340 -0.000 0.000 0.227 8 L C -0.417 176.035 176.870 -0.696 0.000 1.146 8 L CA 0.697 55.301 54.840 -0.392 0.000 0.858 8 L CB -0.223 41.495 42.059 -0.567 0.000 0.969 8 L HN 0.604 nan 8.230 nan 0.000 0.451 9 F N -1.425 118.589 119.950 0.106 0.000 2.564 9 F HA 0.302 4.829 4.527 -0.000 0.000 0.329 9 F C -1.708 174.202 175.800 0.183 0.000 1.458 9 F CA -1.489 56.578 58.000 0.110 0.000 1.117 9 F CB 0.502 39.548 39.000 0.077 0.000 1.383 9 F HN -0.176 nan 8.300 nan 0.000 0.571 10 P HA -0.209 nan 4.420 nan 0.000 0.217 10 P C 1.002 178.468 177.300 0.278 0.000 1.151 10 P CA 1.630 64.852 63.100 0.205 0.000 0.849 10 P CB 0.246 31.971 31.700 0.042 0.000 0.787 11 E N -1.428 118.904 120.200 0.221 0.000 2.268 11 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 11 E C 1.879 178.585 176.600 0.177 0.000 0.995 11 E CA 0.849 57.355 56.400 0.176 0.000 0.836 11 E CB -0.740 29.039 29.700 0.133 0.000 0.763 11 E HN 0.293 nan 8.360 nan 0.000 0.491 12 M N -0.406 119.307 119.600 0.188 0.000 2.202 12 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 12 M C 1.114 177.373 176.300 -0.068 0.000 1.063 12 M CA 1.262 56.570 55.300 0.013 0.000 1.097 12 M CB -0.205 32.342 32.600 -0.089 0.000 1.382 12 M HN 0.124 nan 8.290 nan 0.000 0.413 13 F N 0.572 120.549 119.950 0.046 0.000 2.546 13 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 13 F C 2.032 177.862 175.800 0.049 0.000 1.120 13 F CA 1.028 59.047 58.000 0.032 0.000 1.456 13 F CB -0.632 38.371 39.000 0.005 0.000 1.088 13 F HN 0.059 nan 8.300 nan 0.000 0.572 14 K N 0.036 120.553 120.400 0.194 0.000 2.362 14 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 14 K C 2.274 179.047 176.600 0.288 0.000 1.046 14 K CA 0.706 57.102 56.287 0.182 0.000 0.952 14 K CB -0.268 32.328 32.500 0.160 0.000 0.753 14 K HN 0.252 nan 8.250 nan 0.000 0.466 15 A N 1.631 124.567 122.820 0.192 0.000 1.978 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 15 A C 2.050 179.758 177.584 0.207 0.000 1.170 15 A CA 1.509 53.630 52.037 0.140 0.000 0.636 15 A CB -0.539 18.421 19.000 -0.066 0.000 0.810 15 A HN 0.480 nan 8.150 nan 0.000 0.448 16 I N -3.996 116.661 120.570 0.145 0.000 3.939 16 I HA 0.080 4.250 4.170 -0.000 0.000 0.313 16 I C 1.943 178.129 176.117 0.116 0.000 1.274 16 I CA 1.200 62.573 61.300 0.121 0.000 1.301 16 I CB -0.303 37.741 38.000 0.073 0.000 1.105 16 I HN 0.175 nan 8.210 nan 0.000 0.427 17 T N -2.098 112.524 114.554 0.114 0.000 3.088 17 T HA 0.183 4.533 4.350 -0.000 0.000 0.259 17 T C 1.179 175.857 174.700 -0.037 0.000 1.122 17 T CA 0.670 62.796 62.100 0.043 0.000 1.095 17 T CB -0.204 68.691 68.868 0.045 0.000 0.930 17 T HN 0.546 nan 8.240 nan 0.000 0.508 18 E N -0.429 119.721 120.200 -0.085 0.000 2.630 18 E HA 0.329 4.679 4.350 -0.000 0.000 0.218 18 E C -1.046 175.112 176.600 -0.736 0.000 0.977 18 E CA -0.336 55.815 56.400 -0.416 0.000 1.038 18 E CB 0.670 30.021 29.700 -0.581 0.000 1.051 18 E HN 0.483 nan 8.360 nan 0.000 0.487 19 F N 0.229 120.164 119.950 -0.024 0.000 2.599 19 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 19 F C 1.004 176.782 175.800 -0.036 0.000 1.076 19 F CA -0.611 57.372 58.000 -0.029 0.000 0.937 19 F CB 1.549 40.532 39.000 -0.027 0.000 1.282 19 F HN 0.019 nan 8.300 nan 0.000 0.460 20 G N 0.592 109.482 108.800 0.150 0.000 2.633 20 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.263 20 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.263 20 G C 0.860 175.762 174.900 0.004 0.000 1.310 20 G CA 0.119 45.256 45.100 0.063 0.000 0.914 20 G HN 1.472 nan 8.290 nan 0.000 0.569 21 V N -1.996 117.912 119.914 -0.011 0.000 2.469 21 V HA -0.098 4.022 4.120 -0.000 0.000 0.251 21 V C 3.076 179.142 176.094 -0.047 0.000 1.064 21 V CA 3.502 65.778 62.300 -0.040 0.000 1.066 21 V CB -1.826 29.976 31.823 -0.035 0.000 0.667 21 V HN 1.855 nan 8.190 nan 0.000 0.461 22 T N -1.183 113.361 114.554 -0.017 0.000 2.777 22 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 22 T C 2.071 176.755 174.700 -0.027 0.000 1.040 22 T CA 1.456 63.549 62.100 -0.011 0.000 1.141 22 T CB -1.054 67.826 68.868 0.020 0.000 0.868 22 T HN 0.638 nan 8.240 nan 0.000 0.444 23 G N 1.169 109.955 108.800 -0.023 0.000 2.418 23 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 23 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 23 G C 1.816 176.638 174.900 -0.130 0.000 1.158 23 G CA 0.676 45.738 45.100 -0.063 0.000 0.771 23 G HN 0.495 nan 8.290 nan 0.000 0.545 24 R N 0.447 120.842 120.500 -0.175 0.000 2.073 24 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 24 R C 2.958 178.995 176.300 -0.438 0.000 1.134 24 R CA 1.585 57.462 56.100 -0.373 0.000 0.952 24 R CB -0.447 29.672 30.300 -0.302 0.000 0.850 24 R HN 0.291 nan 8.270 nan 0.000 0.433 25 A N -0.330 122.366 122.820 -0.206 0.000 1.933 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 25 A C 2.217 179.777 177.584 -0.040 0.000 1.175 25 A CA 1.703 53.680 52.037 -0.100 0.000 0.628 25 A CB -0.479 18.493 19.000 -0.047 0.000 0.814 25 A HN 0.201 nan 8.150 nan 0.000 0.444 26 V N 0.084 119.970 119.914 -0.047 0.000 2.323 26 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 26 V C 2.330 178.431 176.094 0.011 0.000 1.041 26 V CA 2.177 64.473 62.300 -0.006 0.000 1.025 26 V CB -0.743 31.072 31.823 -0.014 0.000 0.656 26 V HN 0.533 nan 8.190 nan 0.000 0.451 27 K N -0.430 119.953 120.400 -0.029 0.000 2.152 27 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 27 K C 1.633 178.369 176.600 0.228 0.000 1.048 27 K CA 1.694 58.012 56.287 0.052 0.000 0.933 27 K CB -0.279 32.227 32.500 0.011 0.000 0.721 27 K HN 0.678 nan 8.250 nan 0.000 0.447 28 H N 0.258 119.340 119.070 0.019 0.000 2.517 28 H HA 0.174 4.730 4.556 -0.000 0.000 0.282 28 H C -0.237 175.122 175.328 0.051 0.000 1.023 28 H CA -0.638 55.429 56.048 0.030 0.000 1.169 28 H CB 0.231 30.011 29.762 0.030 0.000 1.454 28 H HN 0.202 nan 8.280 nan 0.000 0.556 29 N N 0.480 119.277 118.700 0.162 0.000 2.741 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 29 N C 0.488 176.097 175.510 0.165 0.000 1.115 29 N CA 0.367 53.497 53.050 0.133 0.000 0.724 29 N CB -1.232 37.320 38.487 0.109 0.000 1.090 29 N HN 0.313 nan 8.380 nan 0.000 0.558 30 L N -0.774 120.553 121.223 0.174 0.000 2.307 30 L HA 0.235 4.575 4.340 -0.000 0.000 0.211 30 L C 0.782 177.769 176.870 0.194 0.000 1.099 30 L CA 0.952 55.935 54.840 0.237 0.000 0.816 30 L CB 0.043 42.175 42.059 0.122 0.000 0.952 30 L HN 0.365 nan 8.230 nan 0.000 0.455 31 L N -0.553 120.741 121.223 0.117 0.000 2.410 31 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 31 L C -0.832 176.077 176.870 0.064 0.000 0.983 31 L CA -0.319 54.571 54.840 0.083 0.000 0.822 31 L CB 1.344 43.427 42.059 0.040 0.000 1.285 31 L HN -0.252 nan 8.230 nan 0.000 0.409 32 K N 3.997 124.432 120.400 0.059 0.000 2.274 32 K HA 0.677 4.997 4.320 -0.000 0.000 0.262 32 K C -1.711 174.799 176.600 -0.150 0.000 0.961 32 K CA -0.531 55.775 56.287 0.031 0.000 0.833 32 K CB 1.975 34.597 32.500 0.203 0.000 1.102 32 K HN 0.497 nan 8.250 nan 0.000 0.436 33 V N 4.118 123.939 119.914 -0.155 0.000 2.409 33 V HA 0.335 4.455 4.120 -0.000 0.000 0.290 33 V C -0.463 175.468 176.094 -0.272 0.000 1.017 33 V CA -0.814 61.330 62.300 -0.260 0.000 0.841 33 V CB 1.574 33.306 31.823 -0.151 0.000 1.003 33 V HN 0.664 nan 8.190 nan 0.000 0.426 34 E N 3.079 123.053 120.200 -0.378 0.000 2.199 34 E HA 0.631 4.981 4.350 -0.000 0.000 0.269 34 E C -1.258 175.029 176.600 -0.522 0.000 0.899 34 E CA -0.532 55.626 56.400 -0.404 0.000 0.772 34 E CB 2.234 31.777 29.700 -0.261 0.000 1.155 34 E HN 0.645 nan 8.360 nan 0.000 0.408 35 C N 2.479 121.395 119.300 -0.641 0.000 2.529 35 C HA 0.540 5.000 4.460 -0.000 0.000 0.329 35 C C -0.887 173.746 174.990 -0.595 0.000 1.194 35 C CA -0.799 57.940 59.018 -0.466 0.000 1.779 35 C CB 0.809 28.331 27.740 -0.363 0.000 2.322 35 C HN 0.690 nan 8.230 nan 0.000 0.500 36 W N 2.356 123.647 121.300 -0.014 0.000 2.830 36 W HA 0.290 4.950 4.660 -0.000 0.000 0.335 36 W C -0.626 175.951 176.519 0.096 0.000 1.043 36 W CA -0.335 57.072 57.345 0.103 0.000 1.239 36 W CB 1.481 31.029 29.460 0.147 0.000 1.378 36 W HN 0.616 nan 8.180 nan 0.000 0.456 37 N N 4.089 122.961 118.700 0.286 0.000 2.422 37 N HA 0.289 5.029 4.740 -0.000 0.000 0.266 37 N C -1.715 173.976 175.510 0.301 0.000 1.007 37 N CA -2.047 51.110 53.050 0.178 0.000 0.941 37 N CB 2.238 40.756 38.487 0.052 0.000 1.115 37 N HN -0.037 nan 8.380 nan 0.000 0.492 38 P HA -0.120 nan 4.420 nan 0.000 0.217 38 P C 1.199 178.624 177.300 0.207 0.000 1.148 38 P CA 1.050 64.269 63.100 0.199 0.000 0.828 38 P CB 0.306 32.035 31.700 0.049 0.000 0.783 39 R N 0.109 120.662 120.500 0.089 0.000 2.127 39 R HA -0.155 4.184 4.340 -0.000 0.000 0.238 39 R C 1.146 177.439 176.300 -0.010 0.000 1.134 39 R CA 1.606 57.719 56.100 0.022 0.000 0.975 39 R CB -0.571 29.712 30.300 -0.028 0.000 0.865 39 R HN 0.109 nan 8.270 nan 0.000 0.447 40 D N -0.674 119.717 120.400 -0.015 0.000 2.371 40 D HA -0.109 4.531 4.640 -0.000 0.000 0.221 40 D C 0.417 176.450 176.300 -0.444 0.000 0.986 40 D CA 0.872 54.737 54.000 -0.225 0.000 0.899 40 D CB 0.079 40.701 40.800 -0.298 0.000 0.902 40 D HN 0.274 nan 8.370 nan 0.000 0.530 41 F N 0.190 120.042 119.950 -0.162 0.000 2.653 41 F HA 0.099 4.626 4.527 -0.000 0.000 0.304 41 F C 1.168 176.652 175.800 -0.527 0.000 1.092 41 F CA -0.371 57.452 58.000 -0.295 0.000 1.279 41 F CB -0.098 38.789 39.000 -0.188 0.000 1.044 41 F HN -0.268 nan 8.300 nan 0.000 0.564 42 T N -2.991 111.412 114.554 -0.253 0.000 2.899 42 T HA 0.217 4.567 4.350 -0.000 0.000 0.295 42 T C 0.549 175.009 174.700 -0.401 0.000 1.033 42 T CA -0.125 61.820 62.100 -0.257 0.000 1.084 42 T CB 0.843 69.667 68.868 -0.073 0.000 0.979 42 T HN 0.152 nan 8.240 nan 0.000 0.532 43 F N -0.299 119.671 119.950 0.032 0.000 2.727 43 F HA 0.201 4.728 4.527 -0.000 0.000 0.302 43 F C 1.328 177.127 175.800 -0.002 0.000 1.107 43 F CA -0.876 57.132 58.000 0.013 0.000 1.277 43 F CB 0.430 39.440 39.000 0.017 0.000 1.079 43 F HN 0.643 nan 8.300 nan 0.000 0.594 44 D N 1.257 121.748 120.400 0.152 0.000 2.313 44 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 44 D C 0.969 177.268 176.300 -0.002 0.000 1.094 44 D CA -0.265 53.781 54.000 0.078 0.000 0.925 44 D CB 1.453 42.303 40.800 0.083 0.000 1.188 44 D HN 0.055 nan 8.370 nan 0.000 0.430 45 K N -0.008 120.338 120.400 -0.091 0.000 2.173 45 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 45 K C 0.987 177.388 176.600 -0.331 0.000 1.046 45 K CA 1.218 57.356 56.287 -0.248 0.000 0.929 45 K CB -0.015 32.243 32.500 -0.402 0.000 0.720 45 K HN 0.474 nan 8.250 nan 0.000 0.453 46 H N 0.382 119.465 119.070 0.021 0.000 2.520 46 H HA 0.143 4.699 4.556 -0.000 0.000 0.284 46 H C -0.383 174.952 175.328 0.011 0.000 1.037 46 H CA 0.139 56.196 56.048 0.015 0.000 1.168 46 H CB 0.358 30.127 29.762 0.013 0.000 1.497 46 H HN 0.122 nan 8.280 nan 0.000 0.547 47 K N 1.269 121.713 120.400 0.073 0.000 3.490 47 K HA -0.131 4.189 4.320 -0.000 0.000 0.273 47 K C -0.450 176.185 176.600 0.057 0.000 0.916 47 K CA 0.442 56.754 56.287 0.042 0.000 0.718 47 K CB -1.754 30.758 32.500 0.021 0.000 1.477 47 K HN 0.186 nan 8.250 nan 0.000 0.452 48 T N 0.782 115.377 114.554 0.068 0.000 2.769 48 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 48 T C 1.452 176.181 174.700 0.048 0.000 0.931 48 T CA -0.083 62.051 62.100 0.055 0.000 1.139 48 T CB 0.925 69.824 68.868 0.052 0.000 0.881 48 T HN 0.330 nan 8.240 nan 0.000 0.532 49 V N -0.460 119.491 119.914 0.061 0.000 3.427 49 V HA 0.298 4.418 4.120 -0.000 0.000 0.305 49 V C 0.282 176.459 176.094 0.138 0.000 1.412 49 V CA -0.559 61.796 62.300 0.091 0.000 1.086 49 V CB -0.542 31.342 31.823 0.102 0.000 0.964 49 V HN 0.801 nan 8.190 nan 0.000 0.439 50 D N -1.102 119.328 120.400 0.050 0.000 2.493 50 D HA 0.672 5.312 4.640 -0.000 0.000 0.239 50 D C -1.312 174.956 176.300 -0.054 0.000 1.049 50 D CA -0.249 53.734 54.000 -0.027 0.000 1.008 50 D CB 2.641 43.226 40.800 -0.359 0.000 1.398 50 D HN 0.061 nan 8.370 nan 0.000 0.513 51 D N -1.480 118.875 120.400 -0.074 0.000 2.623 51 D HA 0.323 4.963 4.640 -0.000 0.000 0.241 51 D C -1.196 175.040 176.300 -0.105 0.000 1.241 51 D CA -0.535 53.414 54.000 -0.084 0.000 0.788 51 D CB 1.881 42.634 40.800 -0.078 0.000 1.413 51 D HN 0.160 nan 8.370 nan 0.000 0.429 52 R N 1.488 121.914 120.500 -0.124 0.000 2.438 52 R HA 0.430 4.770 4.340 -0.000 0.000 0.287 52 R C -1.786 174.412 176.300 -0.170 0.000 1.077 52 R CA -0.968 55.059 56.100 -0.123 0.000 1.034 52 R CB 0.274 30.511 30.300 -0.106 0.000 0.993 52 R HN 0.204 nan 8.270 nan 0.000 0.459 53 P HA 0.056 nan 4.420 nan 0.000 0.279 53 P C -0.895 176.366 177.300 -0.065 0.000 1.239 53 P CA -0.286 62.760 63.100 -0.091 0.000 0.789 53 P CB 0.524 32.217 31.700 -0.012 0.000 0.933 54 Y N 1.017 121.322 120.300 0.008 0.000 2.597 54 Y HA 0.271 4.821 4.550 -0.000 0.000 0.336 54 Y C 2.097 178.001 175.900 0.007 0.000 1.216 54 Y CA 1.973 60.077 58.100 0.006 0.000 1.463 54 Y CB -0.272 38.192 38.460 0.005 0.000 1.303 54 Y HN 0.826 nan 8.280 nan 0.000 0.576 55 G N 1.231 110.143 108.800 0.187 0.000 2.159 55 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.256 55 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.256 55 G C 0.887 175.826 174.900 0.066 0.000 0.977 55 G CA 0.413 45.573 45.100 0.101 0.000 0.652 55 G HN 1.637 nan 8.290 nan 0.000 0.531 56 G N -0.337 108.498 108.800 0.059 0.000 2.614 56 G HA2 0.355 4.315 3.960 -0.000 0.000 0.303 56 G HA3 0.355 4.315 3.960 -0.000 0.000 0.303 56 G C 1.429 176.343 174.900 0.023 0.000 1.270 56 G CA 1.940 47.057 45.100 0.028 0.000 0.988 56 G HN 2.876 nan 8.290 nan 0.000 0.551 57 G N -1.705 107.106 108.800 0.017 0.000 2.566 57 G HA2 0.430 4.390 3.960 -0.000 0.000 0.599 57 G HA3 0.430 4.390 3.960 -0.000 0.000 0.599 57 G C -1.916 172.991 174.900 0.011 0.000 1.292 57 G CA 0.606 45.716 45.100 0.017 0.000 0.922 57 G HN 1.647 nan 8.290 nan 0.000 0.514 58 P HA 0.618 nan 4.420 nan 0.000 0.281 58 P C 0.632 177.941 177.300 0.015 0.000 1.249 58 P CA 1.249 64.356 63.100 0.012 0.000 0.810 58 P CB 1.105 32.815 31.700 0.016 0.000 1.008 59 G N 1.142 109.947 108.800 0.007 0.000 2.756 59 G HA2 0.057 4.017 3.960 -0.000 0.000 0.678 59 G HA3 0.057 4.017 3.960 -0.000 0.000 0.678 59 G C -0.870 174.021 174.900 -0.015 0.000 1.349 59 G CA -0.740 44.367 45.100 0.012 0.000 0.847 59 G HN 0.568 nan 8.290 nan 0.000 0.548 60 M N -0.401 119.183 119.600 -0.027 0.000 2.690 60 M HA 0.697 5.177 4.480 -0.000 0.000 0.302 60 M C 0.223 176.538 176.300 0.025 0.000 1.234 60 M CA -0.754 54.501 55.300 -0.076 0.000 0.853 60 M CB 1.759 34.211 32.600 -0.248 0.000 1.748 60 M HN 0.581 nan 8.290 nan 0.000 0.469 61 L N 0.758 121.997 121.223 0.026 0.000 2.313 61 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 61 L C -0.182 176.798 176.870 0.183 0.000 1.010 61 L CA -0.903 54.008 54.840 0.117 0.000 0.814 61 L CB 2.014 44.099 42.059 0.044 0.000 1.304 61 L HN 0.633 nan 8.230 nan 0.000 0.441 62 M N 1.791 121.536 119.600 0.242 0.000 2.245 62 M HA 0.174 4.654 4.480 -0.000 0.000 0.344 62 M C 0.038 176.396 176.300 0.096 0.000 1.170 62 M CA 0.329 55.769 55.300 0.233 0.000 1.135 62 M CB 0.844 33.523 32.600 0.132 0.000 1.574 62 M HN 0.501 nan 8.290 nan 0.000 0.452 63 M N 2.829 122.477 119.600 0.079 0.000 2.219 63 M HA 0.042 4.521 4.480 -0.000 0.000 0.353 63 M C 0.576 176.880 176.300 0.007 0.000 1.304 63 M CA -0.259 55.057 55.300 0.027 0.000 1.115 63 M CB 0.876 33.494 32.600 0.030 0.000 1.664 63 M HN 0.634 nan 8.290 nan 0.000 0.459 64 V N 3.776 123.684 119.914 -0.010 0.000 2.233 64 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 64 V C 2.307 178.374 176.094 -0.044 0.000 1.050 64 V CA 2.270 64.553 62.300 -0.028 0.000 1.010 64 V CB -0.928 30.882 31.823 -0.022 0.000 0.637 64 V HN 1.017 nan 8.190 nan 0.000 0.444 65 Q N 0.216 120.006 119.800 -0.018 0.000 2.077 65 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 65 Q C 0.237 176.209 176.000 -0.046 0.000 0.989 65 Q CA 2.840 58.635 55.803 -0.014 0.000 0.853 65 Q CB -1.540 27.238 28.738 0.066 0.000 0.907 65 Q HN 0.486 nan 8.270 nan 0.000 0.418 66 P HA -0.128 nan 4.420 nan 0.000 0.216 66 P C 1.595 178.819 177.300 -0.126 0.000 1.153 66 P CA 0.963 64.043 63.100 -0.033 0.000 0.848 66 P CB -0.260 31.449 31.700 0.014 0.000 0.787 67 L N -0.218 120.944 121.223 -0.101 0.000 2.056 67 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 67 L C 2.468 179.218 176.870 -0.201 0.000 1.078 67 L CA 1.811 56.576 54.840 -0.124 0.000 0.749 67 L CB -0.904 41.113 42.059 -0.070 0.000 0.901 67 L HN -0.247 nan 8.230 nan 0.000 0.433 68 R N -0.726 119.647 120.500 -0.212 0.000 2.075 68 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 68 R C 1.822 177.846 176.300 -0.460 0.000 1.126 68 R CA 1.690 57.613 56.100 -0.295 0.000 0.963 68 R CB -0.237 29.892 30.300 -0.286 0.000 0.858 68 R HN 0.399 nan 8.270 nan 0.000 0.435 69 D N 0.331 120.462 120.400 -0.449 0.000 2.144 69 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 69 D C 1.702 177.472 176.300 -0.884 0.000 0.978 69 D CA 1.453 55.134 54.000 -0.531 0.000 0.833 69 D CB -0.227 40.369 40.800 -0.341 0.000 0.961 69 D HN 0.380 nan 8.370 nan 0.000 0.470 70 A N 0.696 122.861 122.820 -1.093 0.000 1.902 70 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 70 A C 2.360 179.651 177.584 -0.489 0.000 1.181 70 A CA 0.827 52.242 52.037 -1.036 0.000 0.623 70 A CB -0.680 18.015 19.000 -0.509 0.000 0.818 70 A HN 0.185 nan 8.150 nan 0.000 0.443 71 I N -1.268 119.122 120.570 -0.299 0.000 2.226 71 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 71 I C 2.437 178.502 176.117 -0.088 0.000 1.100 71 I CA 1.437 62.655 61.300 -0.137 0.000 1.374 71 I CB -0.474 37.506 38.000 -0.034 0.000 1.057 71 I HN 0.354 nan 8.210 nan 0.000 0.413 72 H N 0.275 119.183 119.070 -0.270 0.000 2.357 72 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 72 H C 2.406 177.576 175.328 -0.264 0.000 1.082 72 H CA 1.720 57.639 56.048 -0.215 0.000 1.342 72 H CB -0.722 28.944 29.762 -0.161 0.000 1.389 72 H HN 0.196 nan 8.280 nan 0.000 0.511 73 T N 0.261 114.680 114.554 -0.224 0.000 2.746 73 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 73 T C 2.321 176.631 174.700 -0.650 0.000 1.039 73 T CA 1.266 63.176 62.100 -0.316 0.000 1.142 73 T CB -0.480 68.248 68.868 -0.232 0.000 0.866 73 T HN 0.470 nan 8.240 nan 0.000 0.444 74 A N 1.903 124.198 122.820 -0.875 0.000 1.902 74 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 74 A C 2.255 179.595 177.584 -0.407 0.000 1.181 74 A CA 1.492 52.912 52.037 -1.029 0.000 0.623 74 A CB -0.420 18.228 19.000 -0.587 0.000 0.818 74 A HN 0.449 nan 8.150 nan 0.000 0.443 75 K N -0.305 119.941 120.400 -0.257 0.000 2.147 75 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 75 K C 2.252 178.743 176.600 -0.182 0.000 1.049 75 K CA 0.989 57.178 56.287 -0.162 0.000 0.936 75 K CB -0.304 32.096 32.500 -0.168 0.000 0.722 75 K HN 0.453 nan 8.250 nan 0.000 0.446 76 A N 1.581 124.282 122.820 -0.200 0.000 1.902 76 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 76 A C 2.354 179.848 177.584 -0.151 0.000 1.181 76 A CA 1.802 53.749 52.037 -0.150 0.000 0.623 76 A CB -0.509 18.426 19.000 -0.108 0.000 0.818 76 A HN 0.323 nan 8.150 nan 0.000 0.443 77 A N -0.420 122.293 122.820 -0.179 0.000 1.970 77 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 77 A C 2.385 179.753 177.584 -0.360 0.000 1.170 77 A CA 1.499 53.456 52.037 -0.134 0.000 0.645 77 A CB -0.784 18.271 19.000 0.092 0.000 0.816 77 A HN 0.995 nan 8.150 nan 0.000 0.447 78 A N -0.976 121.585 122.820 -0.431 0.000 2.070 78 A HA 0.375 4.695 4.320 -0.000 0.000 0.220 78 A C 1.834 179.160 177.584 -0.431 0.000 1.159 78 A CA 1.655 53.270 52.037 -0.703 0.000 0.656 78 A CB -1.221 17.635 19.000 -0.240 0.000 0.800 78 A HN 2.063 nan 8.150 nan 0.000 0.453 79 G N -1.002 107.636 108.800 -0.270 0.000 2.598 79 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.244 79 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.244 79 G C -0.504 174.312 174.900 -0.139 0.000 1.302 79 G CA 0.122 45.111 45.100 -0.186 0.000 0.903 79 G HN 0.530 nan 8.290 nan 0.000 0.575 80 E N 0.311 120.449 120.200 -0.103 0.000 2.283 80 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 80 E C 1.034 177.603 176.600 -0.050 0.000 1.031 80 E CA 0.989 57.347 56.400 -0.069 0.000 0.868 80 E CB 0.983 30.651 29.700 -0.054 0.000 1.094 80 E HN 2.163 nan 8.360 nan 0.000 0.401 81 G N 0.418 109.203 108.800 -0.025 0.000 2.176 81 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 81 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 81 G C 0.267 175.184 174.900 0.028 0.000 0.986 81 G CA -0.119 44.980 45.100 -0.000 0.000 0.643 81 G HN 0.737 nan 8.290 nan 0.000 0.522 82 A N 0.357 123.198 122.820 0.035 0.000 2.366 82 A HA 0.646 4.966 4.320 -0.000 0.000 0.272 82 A C 0.466 178.098 177.584 0.080 0.000 1.135 82 A CA 0.423 52.517 52.037 0.096 0.000 0.804 82 A CB 0.542 19.630 19.000 0.147 0.000 1.064 82 A HN 0.552 nan 8.150 nan 0.000 0.499 83 K N 3.023 123.477 120.400 0.090 0.000 2.248 83 K HA 0.447 4.767 4.320 -0.000 0.000 0.281 83 K C -1.067 175.587 176.600 0.089 0.000 1.054 83 K CA -0.385 55.950 56.287 0.080 0.000 0.903 83 K CB 0.672 33.218 32.500 0.077 0.000 1.077 83 K HN 0.428 nan 8.250 nan 0.000 0.474 84 V N 6.963 126.929 119.914 0.087 0.000 2.408 84 V HA 0.277 4.397 4.120 -0.000 0.000 0.267 84 V C 0.182 176.354 176.094 0.130 0.000 1.047 84 V CA -0.420 61.935 62.300 0.092 0.000 0.937 84 V CB 0.522 32.386 31.823 0.068 0.000 0.999 84 V HN 0.679 nan 8.190 nan 0.000 0.472 85 I N 5.255 125.909 120.570 0.140 0.000 2.433 85 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 85 I C -0.852 175.413 176.117 0.247 0.000 1.001 85 I CA -0.718 60.704 61.300 0.204 0.000 1.119 85 I CB 1.849 39.933 38.000 0.141 0.000 1.289 85 I HN 0.612 nan 8.210 nan 0.000 0.438 86 Y N 6.767 127.148 120.300 0.134 0.000 2.335 86 Y HA 0.406 4.956 4.550 -0.000 0.000 0.339 86 Y C -0.703 175.271 175.900 0.124 0.000 0.987 86 Y CA -1.187 56.973 58.100 0.099 0.000 1.140 86 Y CB 0.948 39.451 38.460 0.071 0.000 1.173 86 Y HN 0.318 nan 8.280 nan 0.000 0.486 87 L N 5.997 127.040 121.223 -0.300 0.000 2.361 87 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 87 L C -0.067 176.370 176.870 -0.721 0.000 1.113 87 L CA 0.440 55.090 54.840 -0.318 0.000 0.849 87 L CB 0.405 42.386 42.059 -0.130 0.000 1.155 87 L HN 0.733 nan 8.230 nan 0.000 0.452 88 S N 5.493 120.920 115.700 -0.456 0.000 2.535 88 S HA 0.552 5.022 4.470 -0.000 0.000 0.272 88 S C -2.176 172.306 174.600 -0.196 0.000 1.149 88 S CA -0.811 57.148 58.200 -0.402 0.000 0.888 88 S CB 2.290 65.230 63.200 -0.433 0.000 1.110 88 S HN 0.432 nan 8.310 nan 0.000 0.463 89 P HA 0.016 nan 4.420 nan 0.000 0.242 89 P C 0.346 177.577 177.300 -0.116 0.000 1.197 89 P CA 0.707 63.720 63.100 -0.145 0.000 0.765 89 P CB 0.053 31.682 31.700 -0.118 0.000 0.936 90 Q N -0.579 119.167 119.800 -0.090 0.000 2.282 90 Q HA 0.218 4.558 4.340 -0.000 0.000 0.206 90 Q C 1.223 177.171 176.000 -0.087 0.000 0.878 90 Q CA -0.235 55.527 55.803 -0.067 0.000 0.944 90 Q CB 0.630 29.355 28.738 -0.023 0.000 1.100 90 Q HN 0.196 nan 8.270 nan 0.000 0.509 91 G N 0.928 109.660 108.800 -0.114 0.000 2.525 91 G HA2 0.214 4.174 3.960 -0.000 0.000 0.287 91 G HA3 0.214 4.174 3.960 -0.000 0.000 0.287 91 G C -0.619 174.144 174.900 -0.228 0.000 1.350 91 G CA -0.692 44.312 45.100 -0.160 0.000 1.039 91 G HN 0.140 nan 8.290 nan 0.000 0.513 92 R N 0.286 120.538 120.500 -0.413 0.000 2.458 92 R HA 0.110 4.450 4.340 -0.000 0.000 0.303 92 R C 0.221 176.356 176.300 -0.275 0.000 1.013 92 R CA -0.152 55.658 56.100 -0.483 0.000 1.026 92 R CB 0.172 29.889 30.300 -0.972 0.000 0.948 92 R HN 0.373 nan 8.270 nan 0.000 0.417 93 K N 4.344 124.646 120.400 -0.162 0.000 2.416 93 K HA -0.011 4.309 4.320 -0.000 0.000 0.283 93 K C -0.213 176.409 176.600 0.036 0.000 1.037 93 K CA -0.337 55.911 56.287 -0.066 0.000 0.995 93 K CB 0.454 32.905 32.500 -0.082 0.000 0.938 93 K HN 0.447 nan 8.250 nan 0.000 0.475 94 L N 4.750 126.055 121.223 0.137 0.000 2.439 94 L HA 0.166 4.506 4.340 -0.000 0.000 0.269 94 L C -0.741 176.167 176.870 0.063 0.000 1.179 94 L CA 0.798 55.766 54.840 0.214 0.000 0.828 94 L CB 0.605 42.762 42.059 0.162 0.000 1.106 94 L HN 0.885 nan 8.230 nan 0.000 0.467 95 D N 1.143 121.577 120.400 0.057 0.000 2.622 95 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 95 D C 0.157 176.438 176.300 -0.031 0.000 1.246 95 D CA -0.627 53.335 54.000 -0.064 0.000 0.795 95 D CB 0.866 41.608 40.800 -0.097 0.000 1.369 95 D HN 0.393 nan 8.370 nan 0.000 0.425 96 Q N 0.789 120.546 119.800 -0.071 0.000 2.156 96 Q HA -0.094 4.246 4.340 -0.000 0.000 0.211 96 Q C 1.997 178.021 176.000 0.039 0.000 0.995 96 Q CA 2.940 58.769 55.803 0.044 0.000 0.877 96 Q CB -0.840 27.978 28.738 0.133 0.000 0.920 96 Q HN 0.736 nan 8.270 nan 0.000 0.416 97 G N -1.137 107.681 108.800 0.030 0.000 2.421 97 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 97 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 97 G C 1.365 176.282 174.900 0.027 0.000 1.171 97 G CA 0.684 45.802 45.100 0.030 0.000 0.775 97 G HN 0.556 nan 8.290 nan 0.000 0.543 98 G N 0.263 109.113 108.800 0.084 0.000 2.422 98 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 98 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 98 G C 1.772 176.643 174.900 -0.048 0.000 1.146 98 G CA 1.133 46.348 45.100 0.193 0.000 0.769 98 G HN 0.326 nan 8.290 nan 0.000 0.547 99 V N 1.772 121.626 119.914 -0.100 0.000 2.295 99 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 99 V C 3.382 179.230 176.094 -0.409 0.000 1.049 99 V CA 2.539 64.710 62.300 -0.215 0.000 1.024 99 V CB -1.053 30.727 31.823 -0.073 0.000 0.648 99 V HN 0.664 nan 8.190 nan 0.000 0.447 100 T N -1.963 112.326 114.554 -0.442 0.000 2.867 100 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 100 T C 1.738 176.238 174.700 -0.332 0.000 1.057 100 T CA 1.750 63.479 62.100 -0.619 0.000 1.136 100 T CB -0.308 68.346 68.868 -0.357 0.000 0.874 100 T HN 0.604 nan 8.240 nan 0.000 0.466 101 E N 0.847 120.942 120.200 -0.176 0.000 2.031 101 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 101 E C 2.213 178.746 176.600 -0.112 0.000 0.994 101 E CA 0.982 57.336 56.400 -0.076 0.000 0.800 101 E CB -0.270 29.455 29.700 0.041 0.000 0.752 101 E HN 0.543 nan 8.360 nan 0.000 0.447 102 L N 0.393 121.498 121.223 -0.197 0.000 2.131 102 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 102 L C 2.506 179.259 176.870 -0.195 0.000 1.092 102 L CA 0.877 55.569 54.840 -0.246 0.000 0.759 102 L CB -0.329 41.460 42.059 -0.450 0.000 0.903 102 L HN 0.205 nan 8.230 nan 0.000 0.435 103 A N -0.791 121.878 122.820 -0.251 0.000 2.121 103 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 103 A C 2.166 179.690 177.584 -0.101 0.000 1.154 103 A CA 1.086 52.999 52.037 -0.205 0.000 0.679 103 A CB -0.304 18.445 19.000 -0.419 0.000 0.795 103 A HN 0.486 nan 8.150 nan 0.000 0.458 104 Q N 0.189 119.934 119.800 -0.091 0.000 2.230 104 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 104 Q C -0.021 175.980 176.000 0.002 0.000 0.963 104 Q CA 0.116 55.901 55.803 -0.030 0.000 0.866 104 Q CB -0.039 28.684 28.738 -0.025 0.000 0.931 104 Q HN 0.608 nan 8.270 nan 0.000 0.452 105 N N 1.008 119.705 118.700 -0.004 0.000 2.492 105 N HA -0.043 4.697 4.740 -0.000 0.000 0.260 105 N C 0.646 176.188 175.510 0.053 0.000 1.215 105 N CA 0.313 53.378 53.050 0.025 0.000 0.923 105 N CB 0.930 39.428 38.487 0.018 0.000 1.092 105 N HN 0.186 nan 8.380 nan 0.000 0.448 106 Q N 1.240 121.085 119.800 0.075 0.000 2.339 106 Q HA 0.137 4.477 4.340 -0.000 0.000 0.205 106 Q C -0.202 175.897 176.000 0.164 0.000 0.925 106 Q CA 1.084 56.950 55.803 0.106 0.000 0.898 106 Q CB 0.506 29.293 28.738 0.083 0.000 1.013 106 Q HN 0.492 nan 8.270 nan 0.000 0.504 107 K N 0.510 121.013 120.400 0.171 0.000 2.443 107 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 107 K C -0.934 175.808 176.600 0.236 0.000 0.933 107 K CA -0.271 56.198 56.287 0.304 0.000 0.792 107 K CB 2.369 35.038 32.500 0.283 0.000 1.185 107 K HN -0.113 nan 8.250 nan 0.000 0.425 108 L N 3.545 124.908 121.223 0.233 0.000 2.371 108 L HA 0.625 4.965 4.340 -0.000 0.000 0.262 108 L C -0.905 176.001 176.870 0.060 0.000 1.006 108 L CA -1.074 53.824 54.840 0.098 0.000 0.818 108 L CB 2.082 44.135 42.059 -0.009 0.000 1.354 108 L HN 0.533 nan 8.230 nan 0.000 0.415 109 I N 3.153 123.761 120.570 0.063 0.000 2.478 109 I HA 0.392 4.561 4.170 -0.000 0.000 0.287 109 I C -0.993 175.143 176.117 0.032 0.000 1.042 109 I CA -0.397 60.928 61.300 0.042 0.000 1.067 109 I CB 2.133 40.197 38.000 0.106 0.000 1.233 109 I HN 0.311 nan 8.210 nan 0.000 0.431 110 L N 6.954 128.180 121.223 0.006 0.000 2.305 110 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 110 L C -0.536 176.386 176.870 0.086 0.000 1.013 110 L CA -0.970 53.898 54.840 0.046 0.000 0.819 110 L CB 1.824 43.898 42.059 0.025 0.000 1.227 110 L HN 0.239 nan 8.230 nan 0.000 0.417 111 V N 2.170 122.177 119.914 0.154 0.000 2.364 111 V HA 0.213 4.333 4.120 -0.000 0.000 0.272 111 V C 0.040 176.292 176.094 0.264 0.000 1.036 111 V CA -0.415 62.003 62.300 0.197 0.000 0.880 111 V CB 1.251 33.205 31.823 0.219 0.000 0.991 111 V HN 0.824 nan 8.190 nan 0.000 0.460 112 C N 4.933 124.356 119.300 0.204 0.000 2.273 112 C HA 0.743 5.203 4.460 -0.000 0.000 0.328 112 C C 1.143 176.249 174.990 0.193 0.000 1.275 112 C CA -0.702 58.434 59.018 0.196 0.000 1.704 112 C CB 0.103 27.971 27.740 0.213 0.000 2.326 112 C HN 1.027 nan 8.230 nan 0.000 0.517 113 G N 2.945 111.880 108.800 0.225 0.000 2.502 113 G HA2 0.734 4.694 3.960 -0.000 0.000 0.305 113 G HA3 0.734 4.694 3.960 -0.000 0.000 0.305 113 G C -0.519 174.398 174.900 0.027 0.000 1.190 113 G CA -0.268 44.944 45.100 0.186 0.000 0.933 113 G HN 0.649 nan 8.290 nan 0.000 0.503 114 R N -1.233 119.200 120.500 -0.112 0.000 2.817 114 R HA 0.447 4.787 4.340 -0.000 0.000 0.268 114 R C -0.291 175.822 176.300 -0.311 0.000 1.027 114 R CA -0.637 55.250 56.100 -0.354 0.000 0.928 114 R CB 0.773 30.607 30.300 -0.777 0.000 1.228 114 R HN 0.792 nan 8.270 nan 0.000 0.469 115 Y N -0.440 119.923 120.300 0.105 0.000 2.896 115 Y HA -0.428 4.122 4.550 -0.000 0.000 0.466 115 Y C 1.533 177.476 175.900 0.072 0.000 1.196 115 Y CA 0.812 58.959 58.100 0.077 0.000 2.514 115 Y CB -1.071 37.427 38.460 0.065 0.000 1.231 115 Y HN 0.546 nan 8.280 nan 0.000 0.632 116 E N 1.560 121.921 120.200 0.268 0.000 2.427 116 E HA 0.299 4.649 4.350 -0.000 0.000 0.196 116 E C 0.765 177.454 176.600 0.148 0.000 1.028 116 E CA 1.301 57.796 56.400 0.159 0.000 0.864 116 E CB 0.065 29.837 29.700 0.120 0.000 0.813 116 E HN 0.782 nan 8.360 nan 0.000 0.514 117 G N -0.353 108.550 108.800 0.172 0.000 2.255 117 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.216 117 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.216 117 G C -0.930 174.047 174.900 0.128 0.000 1.307 117 G CA -0.450 44.756 45.100 0.178 0.000 1.162 117 G HN 0.303 nan 8.290 nan 0.000 0.494 118 I N -2.013 118.595 120.570 0.064 0.000 2.892 118 I HA 0.683 4.853 4.170 -0.000 0.000 0.306 118 I C -0.562 175.529 176.117 -0.044 0.000 1.078 118 I CA -0.976 60.302 61.300 -0.036 0.000 1.032 118 I CB 2.311 40.195 38.000 -0.193 0.000 1.229 118 I HN 0.566 nan 8.210 nan 0.000 0.435 119 D N 3.020 123.397 120.400 -0.039 0.000 2.533 119 D HA -0.106 4.534 4.640 -0.000 0.000 0.236 119 D C 0.773 177.051 176.300 -0.036 0.000 1.137 119 D CA 0.629 54.619 54.000 -0.017 0.000 0.867 119 D CB 1.345 42.141 40.800 -0.007 0.000 1.170 119 D HN 0.777 nan 8.370 nan 0.000 0.474 120 E N 3.575 123.772 120.200 -0.004 0.000 2.204 120 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 120 E C 1.848 178.439 176.600 -0.014 0.000 0.990 120 E CA 1.262 57.658 56.400 -0.007 0.000 0.821 120 E CB 0.184 29.894 29.700 0.017 0.000 0.750 120 E HN 0.466 nan 8.360 nan 0.000 0.477 121 R N -0.475 120.021 120.500 -0.005 0.000 2.115 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.230 121 R C 2.397 178.685 176.300 -0.020 0.000 1.111 121 R CA 1.017 57.114 56.100 -0.005 0.000 0.976 121 R CB -0.260 30.046 30.300 0.009 0.000 0.870 121 R HN 0.238 nan 8.270 nan 0.000 0.445 122 L N 0.563 121.761 121.223 -0.042 0.000 2.046 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 122 L C 2.302 179.126 176.870 -0.078 0.000 1.077 122 L CA 1.363 56.165 54.840 -0.063 0.000 0.747 122 L CB -0.315 41.683 42.059 -0.102 0.000 0.896 122 L HN 0.221 nan 8.230 nan 0.000 0.432 123 I N -0.578 119.929 120.570 -0.106 0.000 2.226 123 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 123 I C 2.459 178.561 176.117 -0.025 0.000 1.100 123 I CA 1.406 62.652 61.300 -0.091 0.000 1.374 123 I CB -0.319 37.636 38.000 -0.075 0.000 1.057 123 I HN 0.392 nan 8.210 nan 0.000 0.413 124 Q N -0.043 119.747 119.800 -0.016 0.000 2.230 124 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 124 Q C 1.991 177.991 176.000 -0.000 0.000 0.963 124 Q CA 1.933 57.734 55.803 -0.002 0.000 0.866 124 Q CB -0.087 28.651 28.738 -0.001 0.000 0.931 124 Q HN 0.631 nan 8.270 nan 0.000 0.452 125 T N -2.898 111.654 114.554 -0.002 0.000 3.014 125 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 125 T C 1.301 176.008 174.700 0.011 0.000 1.060 125 T CA 0.021 62.124 62.100 0.006 0.000 1.040 125 T CB 0.392 69.268 68.868 0.013 0.000 0.971 125 T HN 0.029 nan 8.240 nan 0.000 0.497 126 E N 0.422 120.625 120.200 0.006 0.000 2.508 126 E HA 0.295 4.645 4.350 -0.000 0.000 0.217 126 E C 0.008 176.618 176.600 0.016 0.000 0.896 126 E CA -0.065 56.342 56.400 0.012 0.000 1.118 126 E CB 0.973 30.684 29.700 0.018 0.000 1.133 126 E HN 0.428 nan 8.360 nan 0.000 0.526 127 I N 2.009 122.592 120.570 0.021 0.000 2.437 127 I HA 0.174 4.344 4.170 -0.000 0.000 0.298 127 I C 0.978 177.133 176.117 0.064 0.000 0.984 127 I CA -0.268 61.067 61.300 0.059 0.000 1.214 127 I CB 1.294 39.345 38.000 0.085 0.000 1.365 127 I HN -0.189 nan 8.210 nan 0.000 0.469 128 D N 3.274 123.726 120.400 0.087 0.000 2.262 128 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 128 D C 0.093 176.450 176.300 0.095 0.000 0.964 128 D CA 0.942 54.990 54.000 0.080 0.000 0.875 128 D CB 0.919 41.771 40.800 0.086 0.000 0.996 128 D HN 0.609 nan 8.370 nan 0.000 0.497 129 E N 0.147 120.436 120.200 0.149 0.000 2.390 129 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 129 E C -1.037 175.675 176.600 0.187 0.000 0.939 129 E CA -0.573 55.908 56.400 0.135 0.000 0.769 129 E CB 2.413 32.259 29.700 0.243 0.000 1.251 129 E HN -0.122 nan 8.360 nan 0.000 0.450 130 E N 1.102 121.316 120.200 0.023 0.000 2.183 130 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 130 E C -1.368 175.149 176.600 -0.138 0.000 0.919 130 E CA -0.610 55.818 56.400 0.048 0.000 0.781 130 E CB 1.433 31.149 29.700 0.025 0.000 1.140 130 E HN 0.270 nan 8.360 nan 0.000 0.402 131 W N 1.111 122.365 121.300 -0.077 0.000 2.915 131 W HA 0.395 5.055 4.660 -0.000 0.000 0.337 131 W C -0.190 176.247 176.519 -0.136 0.000 1.102 131 W CA -0.547 56.744 57.345 -0.089 0.000 1.224 131 W CB 2.174 31.595 29.460 -0.065 0.000 1.416 131 W HN 0.277 nan 8.180 nan 0.000 0.503 132 S N 2.617 118.371 115.700 0.090 0.000 2.532 132 S HA 0.509 4.979 4.470 -0.000 0.000 0.301 132 S C 0.353 174.943 174.600 -0.016 0.000 1.083 132 S CA -0.741 57.436 58.200 -0.038 0.000 1.025 132 S CB 0.686 63.808 63.200 -0.130 0.000 1.056 132 S HN 0.526 nan 8.310 nan 0.000 0.494 133 I N 1.276 121.791 120.570 -0.092 0.000 3.883 133 I HA 0.627 4.797 4.170 -0.000 0.000 0.326 133 I C 0.794 176.817 176.117 -0.157 0.000 1.283 133 I CA -0.218 61.053 61.300 -0.048 0.000 1.161 133 I CB -0.227 37.792 38.000 0.032 0.000 1.012 133 I HN 0.669 nan 8.210 nan 0.000 0.421 134 G N 0.548 109.081 108.800 -0.444 0.000 2.328 134 G HA2 0.042 4.002 3.960 -0.000 0.000 0.299 134 G HA3 0.042 4.002 3.960 -0.000 0.000 0.299 134 G C -1.795 172.594 174.900 -0.852 0.000 1.435 134 G CA -0.739 43.980 45.100 -0.635 0.000 0.865 134 G HN 0.004 nan 8.290 nan 0.000 0.601 135 D N 1.242 121.388 120.400 -0.423 0.000 2.688 135 D HA 0.436 5.076 4.640 -0.000 0.000 0.228 135 D C -0.402 175.855 176.300 -0.073 0.000 1.116 135 D CA 0.859 54.728 54.000 -0.219 0.000 1.023 135 D CB -0.540 40.225 40.800 -0.058 0.000 1.100 135 D HN 0.458 nan 8.370 nan 0.000 0.487 136 Y N -2.992 117.299 120.300 -0.015 0.000 2.624 136 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 136 Y C -1.097 174.795 175.900 -0.014 0.000 1.155 136 Y CA -1.525 56.567 58.100 -0.013 0.000 1.046 136 Y CB 0.698 39.149 38.460 -0.015 0.000 1.316 136 Y HN -0.230 nan 8.280 nan 0.000 0.457 137 V N 3.577 123.602 119.914 0.184 0.000 2.417 137 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 137 V C -0.106 176.061 176.094 0.122 0.000 1.024 137 V CA -0.651 61.711 62.300 0.104 0.000 0.861 137 V CB 1.223 33.081 31.823 0.059 0.000 0.985 137 V HN 0.725 nan 8.190 nan 0.000 0.436 138 L N 2.997 124.277 121.223 0.096 0.000 2.335 138 L HA 0.474 4.814 4.340 -0.000 0.000 0.268 138 L C 1.735 178.627 176.870 0.036 0.000 1.016 138 L CA -0.480 54.401 54.840 0.068 0.000 0.805 138 L CB 1.893 43.995 42.059 0.072 0.000 1.311 138 L HN 0.779 nan 8.230 nan 0.000 0.456 139 T N -2.969 111.594 114.554 0.016 0.000 3.035 139 T HA 0.194 4.544 4.350 -0.000 0.000 0.268 139 T C 0.589 175.294 174.700 0.010 0.000 1.109 139 T CA 0.533 62.640 62.100 0.013 0.000 1.119 139 T CB -0.019 68.842 68.868 -0.012 0.000 0.900 139 T HN 0.756 nan 8.240 nan 0.000 0.503 140 G N -1.150 107.654 108.800 0.007 0.000 2.608 140 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 140 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 140 G C 0.355 175.268 174.900 0.022 0.000 1.425 140 G CA -0.279 44.833 45.100 0.019 0.000 0.787 140 G HN 0.150 nan 8.290 nan 0.000 0.484 141 G N -0.934 107.894 108.800 0.047 0.000 2.985 141 G HA2 0.225 4.185 3.960 -0.000 0.000 0.209 141 G HA3 0.225 4.185 3.960 -0.000 0.000 0.209 141 G C 1.026 175.969 174.900 0.072 0.000 1.165 141 G CA 0.881 46.005 45.100 0.040 0.000 0.776 141 G HN 0.534 nan 8.290 nan 0.000 0.541 142 E N 0.665 120.909 120.200 0.073 0.000 2.023 142 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 142 E C 2.475 178.970 176.600 -0.174 0.000 1.003 142 E CA 0.732 57.126 56.400 -0.011 0.000 0.809 142 E CB -0.307 29.358 29.700 -0.058 0.000 0.755 142 E HN 0.373 nan 8.360 nan 0.000 0.449 143 L N 0.243 121.388 121.223 -0.131 0.000 2.012 143 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 143 L C -0.660 176.173 176.870 -0.062 0.000 1.073 143 L CA 1.344 56.110 54.840 -0.123 0.000 0.748 143 L CB -1.358 40.653 42.059 -0.079 0.000 0.891 143 L HN 0.180 nan 8.230 nan 0.000 0.431 144 P HA -0.165 nan 4.420 nan 0.000 0.216 144 P C 1.433 178.737 177.300 0.007 0.000 1.150 144 P CA 1.723 64.826 63.100 0.005 0.000 0.837 144 P CB -0.002 31.697 31.700 -0.001 0.000 0.786 145 A N -0.972 121.869 122.820 0.036 0.000 1.902 145 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 145 A C 2.189 179.829 177.584 0.093 0.000 1.181 145 A CA 1.754 53.852 52.037 0.102 0.000 0.623 145 A CB -1.420 17.745 19.000 0.274 0.000 0.818 145 A HN 0.104 nan 8.150 nan 0.000 0.443 146 M N -0.984 118.619 119.600 0.004 0.000 2.229 146 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 146 M C 2.166 178.457 176.300 -0.014 0.000 1.063 146 M CA 1.687 56.969 55.300 -0.030 0.000 1.114 146 M CB -0.523 31.960 32.600 -0.196 0.000 1.387 146 M HN 0.425 nan 8.290 nan 0.000 0.420 147 T N 1.340 115.882 114.554 -0.020 0.000 2.746 147 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 147 T C 1.740 176.436 174.700 -0.007 0.000 1.039 147 T CA 1.131 63.227 62.100 -0.006 0.000 1.142 147 T CB -0.268 68.605 68.868 0.009 0.000 0.866 147 T HN 0.378 nan 8.240 nan 0.000 0.444 148 L N 0.349 121.559 121.223 -0.022 0.000 2.017 148 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 148 L C 2.260 179.101 176.870 -0.048 0.000 1.073 148 L CA 1.410 56.210 54.840 -0.067 0.000 0.745 148 L CB -0.290 41.700 42.059 -0.115 0.000 0.894 148 L HN 0.257 nan 8.230 nan 0.000 0.432 149 I N -0.071 120.493 120.570 -0.011 0.000 2.179 149 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 149 I C 2.378 178.506 176.117 0.019 0.000 1.088 149 I CA 1.793 63.096 61.300 0.005 0.000 1.357 149 I CB -0.626 37.401 38.000 0.045 0.000 1.051 149 I HN 0.443 nan 8.210 nan 0.000 0.409 150 D N 1.200 121.613 120.400 0.022 0.000 2.123 150 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 150 D C 2.172 178.499 176.300 0.045 0.000 0.992 150 D CA 1.731 55.746 54.000 0.027 0.000 0.833 150 D CB 0.228 41.038 40.800 0.016 0.000 0.954 150 D HN 0.352 nan 8.370 nan 0.000 0.455 151 A N 0.785 123.634 122.820 0.048 0.000 1.877 151 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 151 A C 2.569 180.265 177.584 0.186 0.000 1.186 151 A CA 2.401 54.496 52.037 0.096 0.000 0.620 151 A CB -0.979 18.056 19.000 0.059 0.000 0.822 151 A HN 0.313 nan 8.150 nan 0.000 0.443 152 V N -2.901 117.074 119.914 0.102 0.000 2.871 152 V HA 0.151 4.271 4.120 -0.000 0.000 0.256 152 V C 2.355 178.565 176.094 0.194 0.000 1.082 152 V CA 1.492 63.867 62.300 0.125 0.000 1.105 152 V CB -1.119 30.685 31.823 -0.031 0.000 0.713 152 V HN 0.496 nan 8.190 nan 0.000 0.473 153 A N 1.008 123.898 122.820 0.116 0.000 1.969 153 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 153 A C 2.345 179.966 177.584 0.063 0.000 1.169 153 A CA 1.490 53.572 52.037 0.074 0.000 0.635 153 A CB -0.563 18.457 19.000 0.034 0.000 0.810 153 A HN 0.575 nan 8.150 nan 0.000 0.445 154 R N -1.709 118.828 120.500 0.063 0.000 2.241 154 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 154 R C 1.082 177.250 176.300 -0.220 0.000 1.101 154 R CA 1.291 57.335 56.100 -0.092 0.000 0.995 154 R CB -0.352 29.852 30.300 -0.160 0.000 0.870 154 R HN 0.620 nan 8.270 nan 0.000 0.463 155 F N 0.434 120.369 119.950 -0.025 0.000 2.619 155 F HA 0.176 4.703 4.527 -0.000 0.000 0.293 155 F C 1.027 176.799 175.800 -0.045 0.000 1.119 155 F CA -0.265 57.721 58.000 -0.023 0.000 1.445 155 F CB 0.200 39.193 39.000 -0.013 0.000 1.119 155 F HN -0.179 nan 8.300 nan 0.000 0.573 156 I N 2.643 123.264 120.570 0.086 0.000 2.668 156 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 156 I C -2.136 173.891 176.117 -0.151 0.000 1.168 156 I CA -1.702 59.563 61.300 -0.058 0.000 1.424 156 I CB 0.049 37.994 38.000 -0.092 0.000 1.377 156 I HN -0.254 nan 8.210 nan 0.000 0.560 157 P HA 0.079 nan 4.420 nan 0.000 0.268 157 P C 0.765 177.947 177.300 -0.196 0.000 1.205 157 P CA 0.469 63.471 63.100 -0.163 0.000 0.771 157 P CB 0.778 32.423 31.700 -0.092 0.000 0.858 158 G N 0.987 109.736 108.800 -0.085 0.000 2.199 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 158 G C 0.924 175.803 174.900 -0.035 0.000 0.982 158 G CA 0.286 45.363 45.100 -0.039 0.000 0.632 158 G HN 0.394 nan 8.290 nan 0.000 0.529 159 V N 1.056 120.930 119.914 -0.067 0.000 2.302 159 V HA 0.181 4.301 4.120 -0.000 0.000 0.243 159 V C 1.664 177.728 176.094 -0.050 0.000 1.036 159 V CA 1.375 63.641 62.300 -0.057 0.000 1.020 159 V CB -0.312 31.473 31.823 -0.063 0.000 0.657 159 V HN 0.320 nan 8.190 nan 0.000 0.453 160 L N 0.083 121.271 121.223 -0.059 0.000 2.375 160 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 160 L C 0.677 177.524 176.870 -0.038 0.000 1.107 160 L CA 0.955 55.762 54.840 -0.056 0.000 0.806 160 L CB 0.291 42.303 42.059 -0.078 0.000 1.146 160 L HN 0.247 nan 8.230 nan 0.000 0.447 161 G N 1.676 110.458 108.800 -0.031 0.000 3.135 161 G HA2 0.319 4.279 3.960 -0.000 0.000 0.159 161 G HA3 0.319 4.279 3.960 -0.000 0.000 0.159 161 G C 0.480 175.368 174.900 -0.021 0.000 1.244 161 G CA -0.325 44.764 45.100 -0.018 0.000 0.965 161 G HN 0.564 nan 8.290 nan 0.000 0.599 162 K N -0.085 120.307 120.400 -0.014 0.000 2.486 162 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 162 K C 1.099 177.685 176.600 -0.024 0.000 1.033 162 K CA 0.472 56.750 56.287 -0.015 0.000 1.004 162 K CB 0.117 32.613 32.500 -0.007 0.000 0.798 162 K HN 0.343 nan 8.250 nan 0.000 0.495 167 E N 0.425 120.595 120.200 -0.050 0.000 2.472 167 E HA 0.091 4.440 4.350 -0.000 0.000 0.196 167 E C 0.725 177.326 176.600 0.002 0.000 1.033 167 E CA 0.356 56.742 56.400 -0.024 0.000 0.886 167 E CB 0.296 29.990 29.700 -0.010 0.000 0.944 167 E HN 0.560 nan 8.360 nan 0.000 0.492 168 E N 0.801 121.003 120.200 0.002 0.000 2.460 168 E HA 0.029 4.379 4.350 -0.000 0.000 0.200 168 E C -0.040 176.570 176.600 0.017 0.000 1.011 168 E CA 0.204 56.618 56.400 0.023 0.000 0.912 168 E CB 0.320 30.049 29.700 0.049 0.000 0.953 168 E HN 0.189 nan 8.360 nan 0.000 0.494 169 D N 1.805 122.205 120.400 0.001 0.000 2.368 169 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 169 D C 0.152 176.424 176.300 -0.047 0.000 1.169 169 D CA 0.206 54.200 54.000 -0.010 0.000 0.906 169 D CB 0.645 41.442 40.800 -0.005 0.000 1.187 169 D HN -0.220 nan 8.370 nan 0.000 0.435 170 S N 0.339 115.957 115.700 -0.137 0.000 2.571 170 S HA -0.069 4.401 4.470 -0.000 0.000 0.298 170 S C 0.753 175.170 174.600 -0.305 0.000 1.280 170 S CA 0.180 58.132 58.200 -0.414 0.000 1.052 170 S CB -0.196 62.589 63.200 -0.693 0.000 0.799 170 S HN 0.543 nan 8.310 nan 0.000 0.501 171 F N -1.865 118.108 119.950 0.038 0.000 2.666 171 F HA -0.372 4.155 4.527 -0.000 0.000 0.458 171 F C 1.903 177.740 175.800 0.061 0.000 0.561 171 F CA 0.540 58.569 58.000 0.049 0.000 1.129 171 F CB -2.084 36.951 39.000 0.058 0.000 1.751 171 F HN 0.629 nan 8.300 nan 0.000 0.275 172 A N 0.905 123.819 122.820 0.157 0.000 1.873 172 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 172 A C 1.773 179.425 177.584 0.114 0.000 1.193 172 A CA 2.399 54.513 52.037 0.128 0.000 0.629 172 A CB -0.598 18.439 19.000 0.062 0.000 0.826 172 A HN 0.580 nan 8.150 nan 0.000 0.447 173 D N -3.159 117.288 120.400 0.078 0.000 2.424 173 D HA 0.359 4.999 4.640 -0.000 0.000 0.220 173 D C 1.016 177.360 176.300 0.074 0.000 1.150 173 D CA 0.778 54.819 54.000 0.067 0.000 0.831 173 D CB -0.347 40.476 40.800 0.039 0.000 0.981 173 D HN 0.896 nan 8.370 nan 0.000 0.500 174 G N 0.072 108.940 108.800 0.114 0.000 2.195 174 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.246 174 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.246 174 G C -0.025 174.935 174.900 0.100 0.000 0.984 174 G CA 0.317 45.503 45.100 0.143 0.000 0.633 174 G HN 0.397 nan 8.290 nan 0.000 0.525 175 L N 0.709 121.940 121.223 0.013 0.000 2.334 175 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 175 L C 1.146 177.895 176.870 -0.201 0.000 1.018 175 L CA -1.292 53.511 54.840 -0.060 0.000 0.811 175 L CB 1.393 43.424 42.059 -0.046 0.000 1.271 175 L HN -0.002 nan 8.230 nan 0.000 0.443 176 L N 0.455 121.535 121.223 -0.238 0.000 2.464 176 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 176 L C 0.128 176.868 176.870 -0.217 0.000 1.199 176 L CA -0.193 54.447 54.840 -0.333 0.000 0.818 176 L CB 0.370 42.281 42.059 -0.246 0.000 1.102 176 L HN 0.569 nan 8.230 nan 0.000 0.473 177 D N -0.108 120.173 120.400 -0.197 0.000 2.358 177 D HA 0.194 4.834 4.640 -0.000 0.000 0.244 177 D C -0.375 175.836 176.300 -0.149 0.000 1.163 177 D CA -0.532 53.401 54.000 -0.113 0.000 0.945 177 D CB 1.094 41.876 40.800 -0.031 0.000 1.152 177 D HN 0.596 nan 8.370 nan 0.000 0.451 178 C N 0.592 119.778 119.300 -0.190 0.000 2.403 178 C HA 0.761 5.221 4.460 -0.000 0.000 0.361 178 C C -2.249 172.494 174.990 -0.411 0.000 1.274 178 C CA -1.548 57.290 59.018 -0.301 0.000 2.433 178 C CB 0.265 27.816 27.740 -0.316 0.000 2.323 178 C HN 0.443 nan 8.230 nan 0.000 0.614 179 P HA 0.448 nan 4.420 nan 0.000 0.274 179 P C -1.058 175.981 177.300 -0.435 0.000 1.246 179 P CA 0.246 63.186 63.100 -0.266 0.000 0.795 179 P CB 0.285 31.948 31.700 -0.062 0.000 1.006 180 H N -0.985 117.930 119.070 -0.258 0.000 2.851 180 H HA 0.558 5.114 4.556 -0.000 0.000 0.372 180 H C -0.958 174.079 175.328 -0.485 0.000 1.158 180 H CA -0.247 55.691 56.048 -0.184 0.000 1.159 180 H CB 1.262 30.985 29.762 -0.066 0.000 1.757 180 H HN 0.360 nan 8.280 nan 0.000 0.546 181 Y N -0.243 120.145 120.300 0.148 0.000 2.576 181 Y HA 0.628 5.178 4.550 0.000 0.000 0.346 181 Y C 0.417 176.337 175.900 0.034 0.000 1.018 181 Y CA -0.706 57.429 58.100 0.059 0.000 1.050 181 Y CB 2.709 41.171 38.460 0.002 0.000 1.280 181 Y HN 0.633 nan 8.280 nan 0.000 0.474 182 T N -0.274 114.384 114.554 0.172 0.000 2.645 182 T HA 0.449 4.799 4.350 -0.000 0.000 0.300 182 T C -1.079 173.663 174.700 0.069 0.000 1.210 182 T CA -0.973 61.180 62.100 0.089 0.000 1.034 182 T CB 0.974 69.871 68.868 0.048 0.000 1.537 182 T HN 0.618 nan 8.240 nan 0.000 0.492 183 R N 1.740 122.263 120.500 0.038 0.000 2.698 183 R HA 0.320 4.660 4.340 -0.000 0.000 0.266 183 R C -1.753 174.564 176.300 0.028 0.000 1.026 183 R CA -0.883 55.232 56.100 0.025 0.000 1.102 183 R CB -0.043 30.265 30.300 0.013 0.000 0.978 183 R HN 0.479 nan 8.270 nan 0.000 0.436 184 P HA 0.101 nan 4.420 nan 0.000 0.279 184 P C -0.336 176.970 177.300 0.009 0.000 1.276 184 P CA -0.431 62.677 63.100 0.012 0.000 0.801 184 P CB 0.733 32.438 31.700 0.008 0.000 1.127 185 E N -0.910 119.286 120.200 -0.007 0.000 2.110 185 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 185 E C 0.093 176.678 176.600 -0.025 0.000 0.988 185 E CA 0.996 57.381 56.400 -0.025 0.000 0.804 185 E CB -0.001 29.679 29.700 -0.033 0.000 0.745 185 E HN 0.152 nan 8.360 nan 0.000 0.458 186 V N 1.725 121.631 119.914 -0.012 0.000 2.487 186 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 186 V C -0.887 175.211 176.094 0.007 0.000 1.028 186 V CA -0.785 61.510 62.300 -0.008 0.000 0.860 186 V CB 1.840 33.656 31.823 -0.012 0.000 0.991 186 V HN 0.050 nan 8.190 nan 0.000 0.427 187 L N 4.396 125.630 121.223 0.018 0.000 2.372 187 L HA 0.654 4.994 4.340 -0.000 0.000 0.273 187 L C 0.341 177.225 176.870 0.023 0.000 0.989 187 L CA 0.239 55.095 54.840 0.026 0.000 0.841 187 L CB 0.990 43.076 42.059 0.045 0.000 1.225 187 L HN 0.718 nan 8.230 nan 0.000 0.414 188 E N 4.148 124.357 120.200 0.015 0.000 2.476 188 E HA -0.252 4.098 4.350 -0.000 0.000 0.251 188 E C 1.024 177.631 176.600 0.011 0.000 1.130 188 E CA 1.092 57.499 56.400 0.012 0.000 0.736 188 E CB -1.398 28.311 29.700 0.014 0.000 1.298 188 E HN 1.246 nan 8.360 nan 0.000 0.400 189 G N -0.818 107.987 108.800 0.008 0.000 2.184 189 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 189 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 189 G C 0.322 175.225 174.900 0.006 0.000 0.975 189 G CA 0.563 45.666 45.100 0.005 0.000 0.642 189 G HN 0.276 nan 8.290 nan 0.000 0.536 190 L N 1.759 122.990 121.223 0.014 0.000 2.295 190 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 190 L C 1.105 177.974 176.870 -0.000 0.000 1.035 190 L CA -0.257 54.593 54.840 0.017 0.000 0.806 190 L CB 1.703 43.790 42.059 0.046 0.000 1.214 190 L HN 0.351 nan 8.230 nan 0.000 0.426 191 T N -0.273 114.262 114.554 -0.032 0.000 2.936 191 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 191 T C -0.075 174.519 174.700 -0.175 0.000 1.003 191 T CA -0.757 61.294 62.100 -0.081 0.000 1.005 191 T CB 1.844 70.659 68.868 -0.087 0.000 1.097 191 T HN 0.167 nan 8.240 nan 0.000 0.532 192 V N 2.780 122.538 119.914 -0.260 0.000 2.546 192 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 192 V C -2.101 173.698 176.094 -0.492 0.000 1.050 192 V CA -1.889 60.092 62.300 -0.532 0.000 0.981 192 V CB 0.728 32.307 31.823 -0.405 0.000 0.990 192 V HN 0.832 nan 8.190 nan 0.000 0.474 193 P HA 0.068 nan 4.420 nan 0.000 0.260 193 P C -2.043 175.003 177.300 -0.424 0.000 1.185 193 P CA -0.654 62.171 63.100 -0.459 0.000 0.763 193 P CB 0.079 31.426 31.700 -0.589 0.000 0.776 194 P HA -0.227 nan 4.420 nan 0.000 0.218 194 P C 1.518 178.644 177.300 -0.290 0.000 1.154 194 P CA 0.963 63.920 63.100 -0.240 0.000 0.872 194 P CB -0.044 31.559 31.700 -0.162 0.000 0.790 195 V N -0.567 119.146 119.914 -0.335 0.000 2.469 195 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 195 V C 1.931 177.792 176.094 -0.388 0.000 1.064 195 V CA 1.695 63.784 62.300 -0.351 0.000 1.066 195 V CB -1.014 30.612 31.823 -0.329 0.000 0.667 195 V HN 0.044 nan 8.190 nan 0.000 0.461 196 L N -0.727 120.209 121.223 -0.478 0.000 2.465 196 L HA -0.023 4.317 4.340 -0.000 0.000 0.224 196 L C 2.104 178.826 176.870 -0.247 0.000 1.145 196 L CA 0.662 55.275 54.840 -0.379 0.000 0.834 196 L CB -0.399 41.392 42.059 -0.446 0.000 0.944 196 L HN 0.340 nan 8.230 nan 0.000 0.451 197 M N -1.282 118.167 119.600 -0.251 0.000 2.461 197 M HA 0.065 4.545 4.480 -0.000 0.000 0.255 197 M C 2.415 178.604 176.300 -0.186 0.000 1.137 197 M CA 0.676 55.867 55.300 -0.182 0.000 1.086 197 M CB -0.415 32.084 32.600 -0.168 0.000 1.356 197 M HN 0.265 nan 8.290 nan 0.000 0.487 198 S N 0.407 115.940 115.700 -0.279 0.000 2.447 198 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 198 S C 1.694 176.117 174.600 -0.296 0.000 1.006 198 S CA 1.139 59.087 58.200 -0.419 0.000 0.957 198 S CB -0.675 62.018 63.200 -0.845 0.000 0.773 198 S HN 0.652 nan 8.310 nan 0.000 0.507 199 G N 0.982 109.690 108.800 -0.153 0.000 2.153 199 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 199 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 199 G C -0.135 174.873 174.900 0.180 0.000 0.994 199 G CA 0.406 45.517 45.100 0.019 0.000 0.698 199 G HN 0.805 nan 8.290 nan 0.000 0.521 200 H N 0.169 119.246 119.070 0.012 0.000 3.008 200 H HA 0.213 4.769 4.556 -0.000 0.000 0.268 200 H C 1.596 176.965 175.328 0.067 0.000 1.323 200 H CA -0.314 55.758 56.048 0.041 0.000 1.401 200 H CB 0.452 30.228 29.762 0.022 0.000 1.556 200 H HN 0.379 nan 8.280 nan 0.000 0.502 201 H N 2.796 121.941 119.070 0.125 0.000 2.292 201 H HA -0.238 4.317 4.556 -0.000 0.000 0.292 201 H C 1.918 177.299 175.328 0.089 0.000 1.100 201 H CA 2.328 58.427 56.048 0.085 0.000 1.238 201 H CB 0.388 30.186 29.762 0.060 0.000 1.355 201 H HN 0.598 nan 8.280 nan 0.000 0.484 202 E N 0.452 120.810 120.200 0.264 0.000 2.072 202 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 202 E C 2.246 178.916 176.600 0.115 0.000 0.985 202 E CA 1.249 57.761 56.400 0.187 0.000 0.801 202 E CB -0.106 29.686 29.700 0.154 0.000 0.750 202 E HN 0.431 nan 8.360 nan 0.000 0.452 203 E N 0.167 120.449 120.200 0.136 0.000 2.072 203 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 203 E C 2.291 178.969 176.600 0.130 0.000 0.985 203 E CA 0.937 57.420 56.400 0.139 0.000 0.801 203 E CB -0.242 29.567 29.700 0.182 0.000 0.750 203 E HN 0.431 nan 8.360 nan 0.000 0.452 204 I N 0.588 121.202 120.570 0.074 0.000 2.286 204 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 204 I C 2.766 178.949 176.117 0.110 0.000 1.115 204 I CA 0.821 62.158 61.300 0.061 0.000 1.392 204 I CB -0.218 37.758 38.000 -0.041 0.000 1.065 204 I HN 0.027 nan 8.210 nan 0.000 0.418 205 R N 1.547 122.054 120.500 0.012 0.000 2.070 205 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 205 R C 2.277 178.625 176.300 0.080 0.000 1.137 205 R CA 1.636 57.746 56.100 0.017 0.000 0.945 205 R CB -0.046 30.249 30.300 -0.007 0.000 0.845 205 R HN 0.264 nan 8.270 nan 0.000 0.430 206 K N -0.760 119.697 120.400 0.096 0.000 2.097 206 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 206 K C 1.801 178.464 176.600 0.104 0.000 1.049 206 K CA 1.630 57.968 56.287 0.084 0.000 0.933 206 K CB -0.340 32.210 32.500 0.083 0.000 0.717 206 K HN 0.327 nan 8.250 nan 0.000 0.442 207 W N 2.244 123.541 121.300 -0.004 0.000 2.338 207 W HA -0.171 4.489 4.660 -0.000 0.000 0.304 207 W C 1.914 178.428 176.519 -0.009 0.000 1.212 207 W CA 1.436 58.780 57.345 -0.002 0.000 1.264 207 W CB 0.030 29.488 29.460 -0.004 0.000 1.142 207 W HN -0.092 nan 8.180 nan 0.000 0.512 208 R N -0.521 120.090 120.500 0.185 0.000 2.075 208 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 208 R C 2.128 178.341 176.300 -0.146 0.000 1.126 208 R CA 1.524 57.620 56.100 -0.007 0.000 0.963 208 R CB -0.939 29.455 30.300 0.157 0.000 0.858 208 R HN 0.205 nan 8.270 nan 0.000 0.435 209 L N 1.529 122.707 121.223 -0.075 0.000 2.109 209 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 209 L C 2.185 178.976 176.870 -0.132 0.000 1.086 209 L CA 1.757 56.549 54.840 -0.079 0.000 0.760 209 L CB -0.362 41.678 42.059 -0.032 0.000 0.910 209 L HN -0.008 nan 8.230 nan 0.000 0.437 210 K N -1.352 118.947 120.400 -0.169 0.000 2.026 210 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 210 K C 2.061 178.503 176.600 -0.263 0.000 1.048 210 K CA 1.348 57.519 56.287 -0.193 0.000 0.929 210 K CB -0.023 32.362 32.500 -0.190 0.000 0.713 210 K HN 0.344 nan 8.250 nan 0.000 0.439 211 Q N 0.229 119.758 119.800 -0.451 0.000 2.119 211 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 211 Q C 2.235 178.069 176.000 -0.277 0.000 0.972 211 Q CA 1.393 56.912 55.803 -0.473 0.000 0.847 211 Q CB -0.319 27.901 28.738 -0.864 0.000 0.903 211 Q HN 0.308 nan 8.270 nan 0.000 0.433 212 S N 0.380 115.936 115.700 -0.240 0.000 2.368 212 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 212 S C 2.031 176.567 174.600 -0.106 0.000 1.030 212 S CA 0.795 58.901 58.200 -0.158 0.000 0.999 212 S CB -0.089 63.037 63.200 -0.124 0.000 0.844 212 S HN 0.293 nan 8.310 nan 0.000 0.459 213 L N 0.867 122.032 121.223 -0.097 0.000 2.072 213 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 213 L C 2.924 179.798 176.870 0.006 0.000 1.079 213 L CA 1.584 56.393 54.840 -0.052 0.000 0.752 213 L CB -0.574 41.439 42.059 -0.077 0.000 0.906 213 L HN 0.433 nan 8.230 nan 0.000 0.436 214 Q N 0.307 120.101 119.800 -0.009 0.000 2.050 214 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 214 Q C 2.392 178.460 176.000 0.113 0.000 0.980 214 Q CA 1.601 57.473 55.803 0.115 0.000 0.840 214 Q CB 0.079 28.849 28.738 0.054 0.000 0.898 214 Q HN 0.375 nan 8.270 nan 0.000 0.424 215 R N -0.685 119.811 120.500 -0.006 0.000 2.096 215 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 215 R C 2.331 178.611 176.300 -0.032 0.000 1.127 215 R CA 1.785 57.858 56.100 -0.044 0.000 0.968 215 R CB -0.265 29.983 30.300 -0.087 0.000 0.861 215 R HN 0.288 nan 8.270 nan 0.000 0.440 216 T N -0.037 114.514 114.554 -0.005 0.000 2.737 216 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 216 T C 1.183 175.927 174.700 0.074 0.000 1.038 216 T CA 1.244 63.353 62.100 0.015 0.000 1.144 216 T CB -0.335 68.544 68.868 0.018 0.000 0.866 216 T HN 0.459 nan 8.240 nan 0.000 0.434 217 W N 2.024 123.269 121.300 -0.092 0.000 2.335 217 W HA -0.056 4.604 4.660 -0.000 0.000 0.311 217 W C 1.678 178.129 176.519 -0.113 0.000 1.213 217 W CA 0.916 58.202 57.345 -0.098 0.000 1.274 217 W CB -0.753 28.635 29.460 -0.120 0.000 1.148 217 W HN 0.174 nan 8.180 nan 0.000 0.498 218 L N 0.055 121.091 121.223 -0.313 0.000 2.072 218 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 218 L C 2.726 179.413 176.870 -0.304 0.000 1.079 218 L CA 1.462 55.979 54.840 -0.538 0.000 0.752 218 L CB -0.707 41.091 42.059 -0.434 0.000 0.906 218 L HN -0.056 nan 8.230 nan 0.000 0.436 219 R N -0.569 119.833 120.500 -0.163 0.000 2.105 219 R HA 0.120 4.460 4.340 -0.000 0.000 0.214 219 R C 0.502 176.767 176.300 -0.059 0.000 1.091 219 R CA 0.357 56.396 56.100 -0.101 0.000 1.007 219 R CB 0.320 30.581 30.300 -0.064 0.000 0.912 219 R HN 0.082 nan 8.270 nan 0.000 0.450 220 R N 1.043 121.525 120.500 -0.029 0.000 2.886 220 R HA 0.197 4.537 4.340 -0.000 0.000 0.306 220 R C -2.163 174.155 176.300 0.029 0.000 1.300 220 R CA -1.789 54.322 56.100 0.018 0.000 1.441 220 R CB 0.759 31.105 30.300 0.076 0.000 1.328 220 R HN 0.127 nan 8.270 nan 0.000 0.629 221 P HA -0.212 nan 4.420 nan 0.000 0.217 221 P C 0.314 177.651 177.300 0.061 0.000 1.151 221 P CA 1.469 64.596 63.100 0.044 0.000 0.849 221 P CB 0.498 32.193 31.700 -0.009 0.000 0.787 222 E N 0.325 120.549 120.200 0.041 0.000 2.160 222 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 222 E C 2.294 178.927 176.600 0.055 0.000 0.991 222 E CA 0.888 57.313 56.400 0.042 0.000 0.810 222 E CB -1.331 28.388 29.700 0.031 0.000 0.742 222 E HN 0.300 nan 8.360 nan 0.000 0.466 223 L N 0.163 121.428 121.223 0.071 0.000 2.017 223 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 223 L C 2.422 179.337 176.870 0.075 0.000 1.073 223 L CA 1.000 55.893 54.840 0.088 0.000 0.745 223 L CB -0.555 41.580 42.059 0.127 0.000 0.894 223 L HN 0.160 nan 8.230 nan 0.000 0.432 224 L N -0.136 121.133 121.223 0.076 0.000 2.012 224 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 224 L C 2.601 179.502 176.870 0.052 0.000 1.073 224 L CA 1.486 56.366 54.840 0.066 0.000 0.748 224 L CB -0.551 41.561 42.059 0.089 0.000 0.891 224 L HN 0.322 nan 8.230 nan 0.000 0.431 225 E N -0.316 119.917 120.200 0.055 0.000 2.219 225 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 225 E C 2.082 178.702 176.600 0.034 0.000 0.998 225 E CA 1.028 57.453 56.400 0.042 0.000 0.818 225 E CB -0.258 29.467 29.700 0.041 0.000 0.741 225 E HN 0.614 nan 8.360 nan 0.000 0.477 226 G N 0.789 109.612 108.800 0.039 0.000 2.453 226 G HA2 0.015 3.975 3.960 -0.000 0.000 0.215 226 G HA3 0.015 3.975 3.960 -0.000 0.000 0.215 226 G C 0.786 175.707 174.900 0.035 0.000 1.147 226 G CA -0.137 44.984 45.100 0.035 0.000 0.802 226 G HN -0.017 nan 8.290 nan 0.000 0.535 227 L N 0.778 122.025 121.223 0.040 0.000 2.453 227 L HA 0.555 4.895 4.340 -0.000 0.000 0.261 227 L C 0.306 177.190 176.870 0.025 0.000 1.179 227 L CA -0.737 54.124 54.840 0.036 0.000 0.813 227 L CB 1.417 43.500 42.059 0.041 0.000 1.110 227 L HN 0.075 nan 8.230 nan 0.000 0.466 228 A N 3.642 126.475 122.820 0.022 0.000 2.316 228 A HA 0.571 4.891 4.320 -0.000 0.000 0.324 228 A C -0.334 177.257 177.584 0.012 0.000 1.375 228 A CA -0.552 51.494 52.037 0.015 0.000 0.882 228 A CB 0.074 19.084 19.000 0.016 0.000 1.152 228 A HN 0.589 nan 8.150 nan 0.000 0.512 229 L N 2.048 123.274 121.223 0.005 0.000 2.452 229 L HA 0.321 4.661 4.340 -0.000 0.000 0.267 229 L C 1.425 178.294 176.870 -0.001 0.000 1.188 229 L CA -0.422 54.417 54.840 -0.000 0.000 0.821 229 L CB 0.842 42.894 42.059 -0.012 0.000 1.102 229 L HN 0.813 nan 8.230 nan 0.000 0.470 230 T N -3.068 111.486 114.554 -0.000 0.000 2.788 230 T HA 0.094 4.443 4.350 -0.000 0.000 0.280 230 T C 0.735 175.432 174.700 -0.005 0.000 0.984 230 T CA -0.784 61.317 62.100 0.001 0.000 0.972 230 T CB 1.039 69.910 68.868 0.005 0.000 1.039 230 T HN 0.503 nan 8.240 nan 0.000 0.530 231 D N 0.067 120.465 120.400 -0.003 0.000 2.104 231 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 231 D C 1.842 178.136 176.300 -0.010 0.000 0.994 231 D CA 1.639 55.634 54.000 -0.007 0.000 0.830 231 D CB -0.318 40.480 40.800 -0.003 0.000 0.959 231 D HN 0.878 nan 8.370 nan 0.000 0.452 232 E N 0.496 120.693 120.200 -0.005 0.000 2.085 232 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 232 E C 2.014 178.605 176.600 -0.016 0.000 0.994 232 E CA 1.012 57.409 56.400 -0.006 0.000 0.801 232 E CB 0.080 29.782 29.700 0.003 0.000 0.743 232 E HN 0.314 nan 8.360 nan 0.000 0.453 233 Q N -0.164 119.626 119.800 -0.017 0.000 2.084 233 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 233 Q C 2.298 178.272 176.000 -0.044 0.000 0.978 233 Q CA 1.265 57.051 55.803 -0.028 0.000 0.844 233 Q CB -0.025 28.701 28.738 -0.020 0.000 0.898 233 Q HN 0.205 nan 8.270 nan 0.000 0.426 234 R N 0.522 120.999 120.500 -0.039 0.000 2.148 234 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 234 R C 2.207 178.470 176.300 -0.062 0.000 1.103 234 R CA 1.100 57.169 56.100 -0.052 0.000 0.983 234 R CB -0.095 30.181 30.300 -0.040 0.000 0.874 234 R HN 0.129 nan 8.270 nan 0.000 0.451 235 K N 1.182 121.554 120.400 -0.047 0.000 2.076 235 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 235 K C 1.914 178.481 176.600 -0.055 0.000 1.051 235 K CA 0.839 57.100 56.287 -0.045 0.000 0.949 235 K CB 0.101 32.585 32.500 -0.026 0.000 0.726 235 K HN 0.107 nan 8.250 nan 0.000 0.443 236 L N 1.153 122.344 121.223 -0.054 0.000 2.217 236 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 236 L C 2.397 179.208 176.870 -0.098 0.000 1.107 236 L CA 0.140 54.943 54.840 -0.062 0.000 0.783 236 L CB -0.316 41.712 42.059 -0.051 0.000 0.919 236 L HN 0.241 nan 8.230 nan 0.000 0.442 237 L N 0.000 121.153 121.223 -0.117 0.000 2.072 237 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 237 L C 2.448 179.175 176.870 -0.239 0.000 1.079 237 L CA 1.706 56.437 54.840 -0.182 0.000 0.752 237 L CB -0.432 41.519 42.059 -0.180 0.000 0.906 237 L HN 0.050 nan 8.230 nan 0.000 0.436 238 K N -0.262 120.030 120.400 -0.179 0.000 2.026 238 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 238 K C 1.977 178.489 176.600 -0.147 0.000 1.048 238 K CA 2.007 58.190 56.287 -0.173 0.000 0.929 238 K CB -0.233 32.201 32.500 -0.110 0.000 0.713 238 K HN 0.469 nan 8.250 nan 0.000 0.439 239 E N 0.527 120.666 120.200 -0.102 0.000 2.077 239 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 239 E C 2.087 178.648 176.600 -0.065 0.000 0.989 239 E CA 1.018 57.380 56.400 -0.064 0.000 0.800 239 E CB -0.120 29.557 29.700 -0.037 0.000 0.746 239 E HN 0.334 nan 8.360 nan 0.000 0.452 240 A N 1.273 124.032 122.820 -0.101 0.000 1.902 240 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 240 A C 2.049 179.588 177.584 -0.075 0.000 1.181 240 A CA 1.448 53.438 52.037 -0.079 0.000 0.623 240 A CB -0.406 18.529 19.000 -0.108 0.000 0.818 240 A HN 0.182 nan 8.150 nan 0.000 0.443 241 Q N -0.736 118.898 119.800 -0.278 0.000 2.123 241 Q HA -0.004 4.336 4.340 -0.000 0.000 0.199 241 Q C 2.390 178.356 176.000 -0.057 0.000 0.966 241 Q CA 1.163 56.710 55.803 -0.425 0.000 0.845 241 Q CB -0.348 27.862 28.738 -0.882 0.000 0.907 241 Q HN 0.674 nan 8.270 nan 0.000 0.439 242 A N 1.393 124.178 122.820 -0.057 0.000 1.930 242 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 242 A C 1.826 179.453 177.584 0.071 0.000 1.175 242 A CA 1.323 53.368 52.037 0.012 0.000 0.627 242 A CB -0.297 18.695 19.000 -0.014 0.000 0.815 242 A HN 0.299 nan 8.150 nan 0.000 0.443 243 E N -1.334 118.913 120.200 0.079 0.000 2.106 243 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 243 E C 2.012 178.718 176.600 0.177 0.000 0.984 243 E CA 1.000 57.463 56.400 0.105 0.000 0.806 243 E CB -0.343 29.413 29.700 0.094 0.000 0.750 243 E HN 0.819 nan 8.360 nan 0.000 0.458 244 H N 1.354 120.522 119.070 0.164 0.000 2.357 244 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 244 H C 1.327 176.868 175.328 0.354 0.000 1.082 244 H CA 1.079 57.304 56.048 0.296 0.000 1.342 244 H CB 0.262 30.241 29.762 0.362 0.000 1.389 244 H HN 0.048 nan 8.280 nan 0.000 0.511 245 N N 0.445 119.347 118.700 0.337 0.000 2.571 245 N HA -0.047 4.693 4.740 -0.000 0.000 0.189 245 N C 1.052 176.629 175.510 0.112 0.000 1.154 245 N CA 0.404 53.597 53.050 0.239 0.000 0.907 245 N CB 0.116 38.735 38.487 0.220 0.000 0.977 245 N HN 0.215 nan 8.380 nan 0.000 0.449 246 S N -0.204 115.542 115.700 0.076 0.000 2.556 246 S HA 0.281 4.751 4.470 -0.000 0.000 0.216 246 S C 0.645 175.219 174.600 -0.043 0.000 0.970 246 S CA -0.122 58.091 58.200 0.021 0.000 0.912 246 S CB 0.699 63.916 63.200 0.028 0.000 0.790 246 S HN 0.144 nan 8.310 nan 0.000 0.504 247 L N 1.088 122.242 121.223 -0.116 0.000 2.323 247 L HA 0.517 4.857 4.340 -0.000 0.000 0.265 247 L C -0.064 176.491 176.870 -0.525 0.000 1.012 247 L CA -0.977 53.695 54.840 -0.281 0.000 0.820 247 L CB 1.449 43.329 42.059 -0.299 0.000 1.334 247 L HN -0.027 nan 8.230 nan 0.000 0.427 248 E N 0.549 120.482 120.200 -0.444 0.000 2.392 248 E HA 0.272 4.621 4.350 -0.000 0.000 0.259 248 E C -1.046 175.131 176.600 -0.706 0.000 1.108 248 E CA -0.216 55.937 56.400 -0.412 0.000 0.916 248 E CB 0.656 30.201 29.700 -0.257 0.000 0.989 248 E HN 0.361 nan 8.360 nan 0.000 0.432 249 H N -0.058 118.919 119.070 -0.155 0.000 2.977 249 H HA 0.319 4.875 4.556 -0.000 0.000 0.350 249 H C -0.726 174.496 175.328 -0.177 0.000 1.238 249 H CA -0.663 55.319 56.048 -0.110 0.000 1.124 249 H CB 1.093 30.818 29.762 -0.061 0.000 1.866 249 H HN 0.509 nan 8.280 nan 0.000 0.550 250 H N 0.000 119.147 119.070 0.129 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 250 H CA 0.000 56.087 56.048 0.065 0.000 1.023 250 H CB 0.000 29.790 29.762 0.047 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496