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 3d4n_1_C DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG IXXMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YS 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.019 176.000 0.031 0.000 1.003 20 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 20 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 21 Q N 4.067 123.883 119.800 0.027 0.000 2.286 21 Q HA 0.241 4.582 4.340 0.001 0.000 0.267 21 Q C -2.045 173.967 176.000 0.019 0.000 1.028 21 Q CA -1.022 54.791 55.803 0.017 0.000 0.901 21 Q CB 0.912 29.659 28.738 0.015 0.000 1.183 21 Q HN 0.462 nan 8.270 nan 0.000 0.392 22 P HA 0.153 nan 4.420 nan 0.000 0.317 22 P C -0.442 176.870 177.300 0.020 0.000 1.316 22 P CA -0.320 62.792 63.100 0.020 0.000 0.744 22 P CB 0.551 32.262 31.700 0.017 0.000 1.521 23 L N 0.588 121.826 121.223 0.025 0.000 2.333 23 L HA 0.342 4.683 4.340 0.001 0.000 0.280 23 L C 0.914 177.797 176.870 0.021 0.000 1.004 23 L CA -0.383 54.471 54.840 0.024 0.000 0.820 23 L CB 1.219 43.297 42.059 0.032 0.000 1.247 23 L HN 0.258 nan 8.230 nan 0.000 0.416 24 N N 2.365 121.074 118.700 0.014 0.000 2.601 24 N HA -0.023 4.718 4.740 0.001 0.000 0.201 24 N C -0.400 175.118 175.510 0.013 0.000 1.355 24 N CA 0.327 53.383 53.050 0.011 0.000 0.880 24 N CB 0.351 38.841 38.487 0.006 0.000 1.071 24 N HN 0.665 nan 8.380 nan 0.000 0.454 25 E N 0.482 120.694 120.200 0.021 0.000 2.281 25 E HA 0.244 4.594 4.350 0.001 0.000 0.262 25 E C -0.103 176.520 176.600 0.039 0.000 0.933 25 E CA -0.812 55.601 56.400 0.022 0.000 0.809 25 E CB 1.516 31.226 29.700 0.016 0.000 1.242 25 E HN 0.135 nan 8.360 nan 0.000 0.418 26 E N 0.701 120.923 120.200 0.037 0.000 2.622 26 E HA 0.199 4.549 4.350 0.001 0.000 0.255 26 E C -0.619 176.046 176.600 0.108 0.000 1.313 26 E CA -0.442 55.998 56.400 0.068 0.000 1.011 26 E CB 0.603 30.332 29.700 0.048 0.000 1.173 26 E HN 0.317 nan 8.360 nan 0.000 0.601 27 F N 1.047 120.993 119.950 -0.007 0.000 2.421 27 F HA 0.361 4.889 4.527 0.001 0.000 0.337 27 F C -0.064 175.729 175.800 -0.011 0.000 1.105 27 F CA -0.688 57.305 58.000 -0.011 0.000 1.049 27 F CB 0.952 39.940 39.000 -0.019 0.000 1.139 27 F HN 0.344 nan 8.300 nan 0.000 0.479 28 R N 6.727 126.559 120.500 -1.113 0.000 2.673 28 R HA 0.465 4.806 4.340 0.001 0.000 0.281 28 R C -2.758 172.840 176.300 -1.170 0.000 0.991 28 R CA -1.811 53.740 56.100 -0.914 0.000 0.896 28 R CB 1.737 31.809 30.300 -0.380 0.000 1.201 28 R HN 0.320 nan 8.270 nan 0.000 0.457 29 P HA -0.140 nan 4.420 nan 0.000 0.219 29 P C 0.256 177.434 177.300 -0.202 0.000 1.146 29 P CA 1.172 64.087 63.100 -0.309 0.000 0.808 29 P CB 0.310 31.965 31.700 -0.075 0.000 0.779 30 E N -0.852 119.224 120.200 -0.206 0.000 2.333 30 E HA -0.066 4.285 4.350 0.001 0.000 0.198 30 E C 2.055 178.592 176.600 -0.105 0.000 1.007 30 E CA 0.772 57.101 56.400 -0.119 0.000 0.845 30 E CB -0.890 28.748 29.700 -0.103 0.000 0.766 30 E HN 0.285 nan 8.360 nan 0.000 0.507 31 M N -0.440 119.061 119.600 -0.164 0.000 2.267 31 M HA -0.142 4.339 4.480 0.001 0.000 0.263 31 M C 0.859 177.151 176.300 -0.014 0.000 1.063 31 M CA 0.912 56.157 55.300 -0.090 0.000 1.090 31 M CB 0.098 32.632 32.600 -0.110 0.000 1.392 31 M HN 0.120 nan 8.290 nan 0.000 0.422 32 L N -0.488 120.736 121.223 0.001 0.000 2.607 32 L HA 0.148 4.488 4.340 0.001 0.000 0.228 32 L C 0.945 177.836 176.870 0.035 0.000 1.123 32 L CA 0.534 55.401 54.840 0.046 0.000 0.890 32 L CB -0.859 41.253 42.059 0.088 0.000 1.103 32 L HN 0.339 nan 8.230 nan 0.000 0.468 33 Q N 0.707 120.512 119.800 0.009 0.000 2.242 33 Q HA 0.211 4.552 4.340 0.001 0.000 0.284 33 Q C 1.123 177.141 176.000 0.030 0.000 1.130 33 Q CA 0.913 56.719 55.803 0.006 0.000 0.940 33 Q CB 0.150 28.881 28.738 -0.013 0.000 1.146 33 Q HN 0.499 nan 8.270 nan 0.000 0.388 34 G N 3.424 112.250 108.800 0.044 0.000 2.148 34 G HA2 -0.235 3.726 3.960 0.001 0.000 0.254 34 G HA3 -0.235 3.726 3.960 0.001 0.000 0.254 34 G C -0.237 174.781 174.900 0.198 0.000 0.981 34 G CA 0.043 45.222 45.100 0.132 0.000 0.670 34 G HN 0.522 nan 8.290 nan 0.000 0.528 35 K N 0.428 120.908 120.400 0.133 0.000 2.237 35 K HA 0.340 4.661 4.320 0.001 0.000 0.270 35 K C 0.444 177.131 176.600 0.144 0.000 1.015 35 K CA -0.180 56.172 56.287 0.109 0.000 0.949 35 K CB 0.894 33.437 32.500 0.072 0.000 0.976 35 K HN 0.339 nan 8.250 nan 0.000 0.472 36 K N 1.791 122.238 120.400 0.079 0.000 2.266 36 K HA 0.278 4.599 4.320 0.001 0.000 0.274 36 K C -0.586 176.044 176.600 0.049 0.000 1.090 36 K CA -0.429 55.893 56.287 0.058 0.000 0.925 36 K CB 0.840 33.315 32.500 -0.042 0.000 1.225 36 K HN 0.156 nan 8.250 nan 0.000 0.458 37 V N 4.668 124.630 119.914 0.080 0.000 2.495 37 V HA 0.404 4.525 4.120 0.001 0.000 0.298 37 V C 0.006 176.142 176.094 0.070 0.000 1.031 37 V CA -0.940 61.399 62.300 0.064 0.000 0.871 37 V CB 1.711 33.578 31.823 0.074 0.000 0.988 37 V HN 0.631 nan 8.190 nan 0.000 0.432 38 I N 4.133 124.738 120.570 0.059 0.000 2.385 38 I HA 0.489 4.659 4.170 0.001 0.000 0.294 38 I C -0.719 175.459 176.117 0.102 0.000 0.988 38 I CA -0.501 60.858 61.300 0.098 0.000 1.265 38 I CB 1.844 39.903 38.000 0.098 0.000 1.388 38 I HN 0.309 nan 8.210 nan 0.000 0.480 39 V N 4.714 124.709 119.914 0.134 0.000 2.525 39 V HA 0.329 4.449 4.120 0.001 0.000 0.299 39 V C 0.151 176.304 176.094 0.098 0.000 1.034 39 V CA -0.668 61.685 62.300 0.088 0.000 0.863 39 V CB 1.826 33.687 31.823 0.064 0.000 0.999 39 V HN 0.849 nan 8.190 nan 0.000 0.423 40 T N 0.513 115.107 114.554 0.065 0.000 2.902 40 T HA 0.605 4.956 4.350 0.001 0.000 0.280 40 T C 0.946 175.690 174.700 0.074 0.000 0.992 40 T CA 0.193 62.318 62.100 0.042 0.000 1.015 40 T CB 1.507 70.434 68.868 0.099 0.000 1.044 40 T HN 2.009 nan 8.240 nan 0.000 0.520 41 G N 0.314 109.147 108.800 0.055 0.000 2.371 41 G HA2 0.025 3.986 3.960 0.001 0.000 0.299 41 G HA3 0.025 3.986 3.960 0.001 0.000 0.299 41 G C 0.577 175.496 174.900 0.032 0.000 1.014 41 G CA 0.047 45.196 45.100 0.081 0.000 1.097 41 G HN 1.536 nan 8.290 nan 0.000 0.512 42 A N -0.267 122.554 122.820 0.001 0.000 2.430 42 A HA 0.579 4.900 4.320 0.001 0.000 0.243 42 A C 2.167 179.709 177.584 -0.070 0.000 1.254 42 A CA 1.303 53.319 52.037 -0.034 0.000 0.914 42 A CB -0.064 18.927 19.000 -0.016 0.000 0.998 42 A HN 1.511 nan 8.150 nan 0.000 0.515 43 S N 0.486 116.156 115.700 -0.050 0.000 2.461 43 S HA 0.055 4.526 4.470 0.001 0.000 0.228 43 S C 0.913 175.475 174.600 -0.064 0.000 1.005 43 S CA 0.700 58.862 58.200 -0.062 0.000 0.942 43 S CB -0.190 62.976 63.200 -0.056 0.000 0.776 43 S HN 0.675 nan 8.310 nan 0.000 0.514 44 K N -0.878 119.489 120.400 -0.054 0.000 2.308 44 K HA 0.610 4.931 4.320 0.001 0.000 0.268 44 K C 0.836 177.412 176.600 -0.040 0.000 0.992 44 K CA -0.674 55.584 56.287 -0.048 0.000 0.836 44 K CB -0.321 32.166 32.500 -0.022 0.000 1.507 44 K HN 0.207 nan 8.250 nan 0.000 0.394 45 G N 1.042 109.830 108.800 -0.020 0.000 2.602 45 G HA2 -0.341 3.620 3.960 0.001 0.000 0.317 45 G HA3 -0.341 3.620 3.960 0.001 0.000 0.317 45 G C 0.886 175.777 174.900 -0.015 0.000 1.327 45 G CA 0.858 45.956 45.100 -0.003 0.000 0.971 45 G HN 0.626 nan 8.290 nan 0.000 0.540 46 I N 1.827 122.401 120.570 0.007 0.000 2.546 46 I HA 0.002 4.173 4.170 0.001 0.000 0.255 46 I C 3.000 179.110 176.117 -0.012 0.000 1.163 46 I CA 1.403 62.708 61.300 0.008 0.000 1.457 46 I CB -0.721 37.295 38.000 0.026 0.000 1.092 46 I HN 0.598 nan 8.210 nan 0.000 0.434 47 G N 1.020 109.811 108.800 -0.015 0.000 2.433 47 G HA2 -0.291 3.670 3.960 0.001 0.000 0.216 47 G HA3 -0.291 3.670 3.960 0.001 0.000 0.216 47 G C 1.726 176.568 174.900 -0.097 0.000 1.186 47 G CA 0.844 45.928 45.100 -0.027 0.000 0.779 47 G HN 0.270 nan 8.290 nan 0.000 0.543 48 R N 0.248 120.654 120.500 -0.158 0.000 2.094 48 R HA -0.135 4.206 4.340 0.001 0.000 0.239 48 R C 2.503 178.512 176.300 -0.485 0.000 1.137 48 R CA 1.906 57.789 56.100 -0.362 0.000 0.943 48 R CB -0.246 29.846 30.300 -0.347 0.000 0.850 48 R HN 0.238 nan 8.270 nan 0.000 0.433 49 E N 0.414 120.463 120.200 -0.252 0.000 2.085 49 E HA -0.248 4.102 4.350 0.001 0.000 0.194 49 E C 2.052 178.627 176.600 -0.042 0.000 0.994 49 E CA 1.700 58.016 56.400 -0.140 0.000 0.801 49 E CB -0.285 29.403 29.700 -0.020 0.000 0.743 49 E HN 0.520 nan 8.360 nan 0.000 0.453 50 M N 0.062 119.671 119.600 0.015 0.000 2.117 50 M HA -0.155 4.325 4.480 0.001 0.000 0.262 50 M C 2.382 178.731 176.300 0.082 0.000 1.065 50 M CA 1.629 56.985 55.300 0.094 0.000 1.114 50 M CB -0.327 32.298 32.600 0.042 0.000 1.361 50 M HN 0.081 nan 8.290 nan 0.000 0.408 51 A N -0.236 122.579 122.820 -0.008 0.000 1.902 51 A HA -0.175 4.146 4.320 0.001 0.000 0.217 51 A C 1.809 179.475 177.584 0.136 0.000 1.181 51 A CA 1.387 53.442 52.037 0.031 0.000 0.623 51 A CB -0.943 18.040 19.000 -0.028 0.000 0.818 51 A HN 0.408 nan 8.150 nan 0.000 0.443 52 Y N 0.155 120.473 120.300 0.029 0.000 2.070 52 Y HA -0.247 4.303 4.550 0.001 0.000 0.280 52 Y C 2.657 178.555 175.900 -0.003 0.000 1.148 52 Y CA 1.111 59.210 58.100 -0.001 0.000 1.125 52 Y CB -1.478 36.963 38.460 -0.033 0.000 0.975 52 Y HN 0.452 nan 8.280 nan 0.000 0.492 53 H N -0.075 119.118 119.070 0.206 0.000 2.267 53 H HA -0.214 4.342 4.556 0.001 0.000 0.291 53 H C 2.453 177.844 175.328 0.106 0.000 1.094 53 H CA 2.110 58.233 56.048 0.125 0.000 1.227 53 H CB -0.844 28.967 29.762 0.081 0.000 1.351 53 H HN 0.294 nan 8.280 nan 0.000 0.483 54 L N 0.086 121.446 121.223 0.230 0.000 2.079 54 L HA -0.180 4.160 4.340 0.001 0.000 0.210 54 L C 2.942 179.877 176.870 0.109 0.000 1.081 54 L CA 0.998 55.929 54.840 0.151 0.000 0.752 54 L CB -0.540 41.593 42.059 0.123 0.000 0.896 54 L HN 0.231 nan 8.230 nan 0.000 0.433 55 A N 0.060 122.947 122.820 0.112 0.000 1.902 55 A HA -0.224 4.097 4.320 0.001 0.000 0.217 55 A C 2.339 179.939 177.584 0.026 0.000 1.181 55 A CA 1.690 53.763 52.037 0.058 0.000 0.623 55 A CB -0.360 18.682 19.000 0.070 0.000 0.818 55 A HN 0.326 nan 8.150 nan 0.000 0.443 56 K N -0.941 119.491 120.400 0.053 0.000 2.211 56 K HA 0.022 4.343 4.320 0.001 0.000 0.203 56 K C 1.396 178.021 176.600 0.042 0.000 1.050 56 K CA 1.278 57.587 56.287 0.038 0.000 0.945 56 K CB -0.191 32.352 32.500 0.072 0.000 0.732 56 K HN 0.531 nan 8.250 nan 0.000 0.451 57 M N -0.147 119.491 119.600 0.064 0.000 2.568 57 M HA 0.102 4.583 4.480 0.001 0.000 0.226 57 M C 0.557 176.865 176.300 0.013 0.000 1.148 57 M CA 0.286 55.614 55.300 0.047 0.000 1.007 57 M CB 0.560 33.209 32.600 0.082 0.000 1.651 57 M HN 0.286 nan 8.290 nan 0.000 0.488 58 G N 1.490 110.286 108.800 -0.006 0.000 2.221 58 G HA2 -0.203 3.758 3.960 0.001 0.000 0.265 58 G HA3 -0.203 3.758 3.960 0.001 0.000 0.265 58 G C 0.088 174.951 174.900 -0.063 0.000 1.041 58 G CA 0.190 45.263 45.100 -0.045 0.000 0.807 58 G HN 0.689 nan 8.290 nan 0.000 0.502 59 A N -0.036 122.767 122.820 -0.027 0.000 2.271 59 A HA 0.708 5.029 4.320 0.001 0.000 0.288 59 A C 0.421 177.966 177.584 -0.065 0.000 1.094 59 A CA -0.562 51.475 52.037 0.001 0.000 0.828 59 A CB 0.457 19.495 19.000 0.063 0.000 1.091 59 A HN 0.487 nan 8.150 nan 0.000 0.493 60 H N 0.180 119.274 119.070 0.041 0.000 2.580 60 H HA 0.404 4.961 4.556 0.001 0.000 0.322 60 H C -0.089 175.276 175.328 0.061 0.000 1.082 60 H CA 0.180 56.258 56.048 0.051 0.000 1.383 60 H CB 1.108 30.898 29.762 0.047 0.000 1.450 60 H HN 0.567 nan 8.280 nan 0.000 0.505 61 V N 1.100 121.119 119.914 0.175 0.000 2.769 61 V HA 0.632 4.753 4.120 0.001 0.000 0.312 61 V C -0.417 175.781 176.094 0.173 0.000 1.061 61 V CA -0.813 61.576 62.300 0.149 0.000 0.931 61 V CB 2.087 33.983 31.823 0.121 0.000 1.010 61 V HN 0.405 nan 8.190 nan 0.000 0.433 62 V N 4.545 124.556 119.914 0.162 0.000 2.447 62 V HA 0.556 4.676 4.120 0.001 0.000 0.292 62 V C -0.026 176.224 176.094 0.261 0.000 1.021 62 V CA -0.224 62.194 62.300 0.197 0.000 0.850 62 V CB 1.634 33.509 31.823 0.088 0.000 1.005 62 V HN 1.103 nan 8.190 nan 0.000 0.426 63 V N 2.029 122.111 119.914 0.280 0.000 2.713 63 V HA 0.969 5.089 4.120 0.001 0.000 0.307 63 V C -0.106 176.162 176.094 0.290 0.000 1.052 63 V CA -0.261 62.182 62.300 0.239 0.000 0.967 63 V CB 1.784 33.700 31.823 0.156 0.000 1.019 63 V HN 0.838 nan 8.190 nan 0.000 0.459 64 T N 1.063 115.698 114.554 0.135 0.000 2.853 64 T HA 0.856 5.207 4.350 0.001 0.000 0.311 64 T C -0.750 173.914 174.700 -0.061 0.000 1.307 64 T CA 0.397 62.502 62.100 0.009 0.000 1.019 64 T CB 1.595 70.204 68.868 -0.431 0.000 1.264 64 T HN 2.330 nan 8.240 nan 0.000 0.497 65 A N 2.279 125.062 122.820 -0.062 0.000 2.415 65 A HA 0.551 4.872 4.320 0.001 0.000 0.294 65 A C 0.257 177.784 177.584 -0.095 0.000 1.019 65 A CA -0.489 51.500 52.037 -0.081 0.000 0.603 65 A CB 0.313 19.284 19.000 -0.049 0.000 1.382 65 A HN 0.791 nan 8.150 nan 0.000 0.483 66 R N 0.326 120.764 120.500 -0.103 0.000 2.119 66 R HA 0.093 4.433 4.340 0.001 0.000 0.222 66 R C 0.376 176.624 176.300 -0.086 0.000 1.088 66 R CA 1.262 57.292 56.100 -0.116 0.000 0.984 66 R CB -0.091 30.148 30.300 -0.103 0.000 0.884 66 R HN 0.516 nan 8.270 nan 0.000 0.447 67 S N 2.203 117.856 115.700 -0.077 0.000 3.024 67 S HA 0.007 4.478 4.470 0.001 0.000 0.316 67 S C 0.945 175.468 174.600 -0.128 0.000 1.197 67 S CA -0.003 58.148 58.200 -0.083 0.000 1.097 67 S CB 0.575 63.732 63.200 -0.072 0.000 1.471 67 S HN 0.254 nan 8.310 nan 0.000 0.543 68 K N 2.736 123.069 120.400 -0.112 0.000 2.044 68 K HA -0.233 4.088 4.320 0.001 0.000 0.210 68 K C 1.866 178.298 176.600 -0.280 0.000 1.049 68 K CA 1.740 57.926 56.287 -0.168 0.000 0.927 68 K CB -0.093 32.398 32.500 -0.016 0.000 0.713 68 K HN 0.410 nan 8.250 nan 0.000 0.443 69 E N 0.028 120.139 120.200 -0.147 0.000 2.047 69 E HA -0.123 4.227 4.350 0.001 0.000 0.191 69 E C 1.713 178.230 176.600 -0.138 0.000 0.987 69 E CA 2.234 58.564 56.400 -0.117 0.000 0.799 69 E CB -0.168 29.499 29.700 -0.056 0.000 0.752 69 E HN 0.570 nan 8.360 nan 0.000 0.449 70 T N -1.265 113.215 114.554 -0.124 0.000 3.085 70 T HA 0.045 4.395 4.350 0.001 0.000 0.263 70 T C 1.883 176.506 174.700 -0.128 0.000 1.127 70 T CA 0.345 62.389 62.100 -0.095 0.000 1.103 70 T CB -0.115 68.716 68.868 -0.062 0.000 0.921 70 T HN 0.064 nan 8.240 nan 0.000 0.510 71 L N 0.386 121.465 121.223 -0.239 0.000 2.156 71 L HA -0.007 4.334 4.340 0.001 0.000 0.208 71 L C 3.009 179.678 176.870 -0.334 0.000 1.095 71 L CA 1.039 55.699 54.840 -0.300 0.000 0.770 71 L CB -0.391 41.396 42.059 -0.453 0.000 0.914 71 L HN 0.261 nan 8.230 nan 0.000 0.439 72 Q N 0.690 120.230 119.800 -0.433 0.000 2.084 72 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 72 Q C 2.018 178.020 176.000 0.003 0.000 0.978 72 Q CA 1.711 57.424 55.803 -0.151 0.000 0.844 72 Q CB 0.022 28.725 28.738 -0.057 0.000 0.898 72 Q HN 0.299 nan 8.270 nan 0.000 0.426 73 K N -0.745 119.648 120.400 -0.012 0.000 2.148 73 K HA -0.063 4.258 4.320 0.001 0.000 0.204 73 K C 2.009 178.678 176.600 0.116 0.000 1.050 73 K CA 1.244 57.558 56.287 0.044 0.000 0.942 73 K CB -0.043 32.470 32.500 0.023 0.000 0.724 73 K HN 0.079 nan 8.250 nan 0.000 0.446 74 V N 1.145 121.124 119.914 0.109 0.000 2.358 74 V HA -0.204 3.917 4.120 0.001 0.000 0.246 74 V C 2.268 178.510 176.094 0.247 0.000 1.047 74 V CA 1.389 63.819 62.300 0.217 0.000 1.035 74 V CB -0.212 31.652 31.823 0.067 0.000 0.658 74 V HN 0.070 nan 8.190 nan 0.000 0.452 75 V N -0.420 119.591 119.914 0.162 0.000 2.343 75 V HA -0.236 3.885 4.120 0.001 0.000 0.247 75 V C 2.571 178.734 176.094 0.115 0.000 1.051 75 V CA 2.285 64.675 62.300 0.151 0.000 1.036 75 V CB -0.557 31.381 31.823 0.191 0.000 0.654 75 V HN 0.543 nan 8.190 nan 0.000 0.451 76 S N -1.047 114.722 115.700 0.115 0.000 2.356 76 S HA -0.264 4.207 4.470 0.001 0.000 0.223 76 S C 1.991 176.639 174.600 0.081 0.000 1.032 76 S CA 1.980 60.230 58.200 0.083 0.000 1.005 76 S CB -0.409 62.839 63.200 0.079 0.000 0.867 76 S HN 0.800 nan 8.310 nan 0.000 0.449 77 H N 0.063 119.144 119.070 0.019 0.000 2.423 77 H HA 0.023 4.580 4.556 0.001 0.000 0.297 77 H C 2.129 177.416 175.328 -0.069 0.000 1.075 77 H CA 1.258 57.262 56.048 -0.073 0.000 1.342 77 H CB -0.545 29.105 29.762 -0.185 0.000 1.395 77 H HN 0.349 nan 8.280 nan 0.000 0.530 78 C N 0.004 119.339 119.300 0.059 0.000 2.413 78 C HA -0.113 4.348 4.460 0.001 0.000 0.276 78 C C 2.840 177.787 174.990 -0.072 0.000 1.248 78 C CA 0.980 60.017 59.018 0.031 0.000 1.742 78 C CB -1.087 26.734 27.740 0.135 0.000 2.017 78 C HN 0.563 nan 8.230 nan 0.000 0.481 79 L N 0.280 121.468 121.223 -0.059 0.000 2.046 79 L HA -0.160 4.180 4.340 0.001 0.000 0.208 79 L C 2.616 179.420 176.870 -0.110 0.000 1.077 79 L CA 1.540 56.335 54.840 -0.075 0.000 0.747 79 L CB -0.827 41.200 42.059 -0.053 0.000 0.896 79 L HN 0.435 nan 8.230 nan 0.000 0.432 80 E N 0.281 120.389 120.200 -0.153 0.000 2.118 80 E HA -0.215 4.135 4.350 0.001 0.000 0.195 80 E C 2.264 178.726 176.600 -0.229 0.000 0.992 80 E CA 1.078 57.366 56.400 -0.186 0.000 0.804 80 E CB -0.103 29.459 29.700 -0.230 0.000 0.741 80 E HN 0.481 nan 8.360 nan 0.000 0.458 81 L N -0.963 120.070 121.223 -0.316 0.000 2.395 81 L HA 0.029 4.369 4.340 0.001 0.000 0.218 81 L C 1.431 178.220 176.870 -0.136 0.000 1.130 81 L CA 0.682 55.364 54.840 -0.263 0.000 0.826 81 L CB 0.133 42.004 42.059 -0.313 0.000 0.941 81 L HN 0.334 nan 8.230 nan 0.000 0.451 82 G N -0.639 108.092 108.800 -0.115 0.000 2.148 82 G HA2 -0.126 3.834 3.960 0.001 0.000 0.157 82 G HA3 -0.126 3.834 3.960 0.001 0.000 0.157 82 G C 0.313 175.167 174.900 -0.077 0.000 1.012 82 G CA -0.304 44.748 45.100 -0.082 0.000 0.677 82 G HN 0.409 nan 8.290 nan 0.000 0.506 83 A N 0.198 122.974 122.820 -0.075 0.000 2.561 83 A HA 0.666 4.987 4.320 0.001 0.000 0.234 83 A C 1.842 179.342 177.584 -0.141 0.000 1.055 83 A CA 1.180 53.168 52.037 -0.082 0.000 0.756 83 A CB 0.323 19.295 19.000 -0.047 0.000 0.986 83 A HN 1.829 nan 8.150 nan 0.000 0.505 84 A N 1.897 124.565 122.820 -0.252 0.000 1.930 84 A HA 0.325 4.646 4.320 0.001 0.000 0.217 84 A C 1.179 178.564 177.584 -0.331 0.000 1.175 84 A CA 1.757 53.554 52.037 -0.401 0.000 0.627 84 A CB -0.554 17.948 19.000 -0.830 0.000 0.815 84 A HN 2.126 nan 8.150 nan 0.000 0.443 85 S N -3.794 111.756 115.700 -0.251 0.000 2.567 85 S HA 0.683 5.154 4.470 0.001 0.000 0.270 85 S C -0.899 173.696 174.600 -0.009 0.000 1.152 85 S CA -0.172 58.008 58.200 -0.033 0.000 0.835 85 S CB 1.136 64.473 63.200 0.229 0.000 1.115 85 S HN 1.649 nan 8.310 nan 0.000 0.459 86 A N 1.735 124.476 122.820 -0.131 0.000 2.429 86 A HA 0.777 5.098 4.320 0.001 0.000 0.289 86 A C -1.122 176.283 177.584 -0.300 0.000 1.043 86 A CA -0.588 51.396 52.037 -0.088 0.000 0.722 86 A CB 0.870 19.852 19.000 -0.030 0.000 1.243 86 A HN 0.840 nan 8.150 nan 0.000 0.415 87 H N 0.580 119.719 119.070 0.116 0.000 2.894 87 H HA 0.654 5.211 4.556 0.001 0.000 0.368 87 H C -1.413 174.030 175.328 0.192 0.000 1.181 87 H CA -0.174 55.934 56.048 0.101 0.000 1.146 87 H CB 2.304 32.080 29.762 0.023 0.000 1.839 87 H HN 0.827 nan 8.280 nan 0.000 0.557 88 Y N -0.577 119.867 120.300 0.240 0.000 2.553 88 Y HA 0.703 5.254 4.550 0.001 0.000 0.347 88 Y C -1.629 174.410 175.900 0.231 0.000 1.019 88 Y CA -1.223 57.005 58.100 0.214 0.000 1.032 88 Y CB 1.423 39.971 38.460 0.147 0.000 1.284 88 Y HN 0.423 nan 8.280 nan 0.000 0.466 89 I N 3.168 124.036 120.570 0.496 0.000 2.534 89 I HA 0.608 4.779 4.170 0.001 0.000 0.286 89 I C -0.711 175.717 176.117 0.518 0.000 1.094 89 I CA -1.268 60.289 61.300 0.428 0.000 1.055 89 I CB 1.873 40.177 38.000 0.505 0.000 1.225 89 I HN 0.953 nan 8.210 nan 0.000 0.435 90 A N 4.615 127.709 122.820 0.456 0.000 2.331 90 A HA 0.919 5.240 4.320 0.001 0.000 0.283 90 A C 0.285 177.844 177.584 -0.041 0.000 1.142 90 A CA 0.014 52.177 52.037 0.209 0.000 0.812 90 A CB 0.787 19.886 19.000 0.164 0.000 1.074 90 A HN 0.983 nan 8.150 nan 0.000 0.497 91 G N -0.461 108.121 108.800 -0.363 0.000 2.356 91 G HA2 0.499 4.460 3.960 0.001 0.000 0.294 91 G HA3 0.499 4.460 3.960 0.001 0.000 0.294 91 G C -0.886 173.505 174.900 -0.848 0.000 1.423 91 G CA 0.183 44.602 45.100 -1.135 0.000 0.806 91 G HN 1.004 nan 8.290 nan 0.000 0.527 92 T N 0.371 114.451 114.554 -0.790 0.000 2.823 92 T HA 0.455 4.806 4.350 0.001 0.000 0.279 92 T C 1.201 175.795 174.700 -0.177 0.000 0.998 92 T CA -0.652 61.241 62.100 -0.346 0.000 0.994 92 T CB 0.907 69.654 68.868 -0.202 0.000 0.960 92 T HN 0.312 nan 8.240 nan 0.000 0.448 93 M N 3.165 122.718 119.600 -0.078 0.000 2.659 93 M HA 0.128 4.609 4.480 0.001 0.000 0.243 93 M C 1.491 177.844 176.300 0.088 0.000 1.111 93 M CA 0.648 55.964 55.300 0.026 0.000 1.070 93 M CB -0.817 31.700 32.600 -0.139 0.000 1.525 93 M HN 0.745 nan 8.290 nan 0.000 0.517 94 E N -0.108 120.121 120.200 0.048 0.000 2.347 94 E HA -0.096 4.255 4.350 0.001 0.000 0.196 94 E C 0.285 176.920 176.600 0.059 0.000 1.008 94 E CA 0.349 56.782 56.400 0.055 0.000 0.852 94 E CB 0.130 29.849 29.700 0.031 0.000 0.783 94 E HN 0.294 nan 8.360 nan 0.000 0.505 95 D N 0.309 120.754 120.400 0.076 0.000 2.412 95 D HA 0.061 4.701 4.640 0.001 0.000 0.224 95 D C 0.823 177.212 176.300 0.148 0.000 1.093 95 D CA -0.253 53.808 54.000 0.102 0.000 0.850 95 D CB 0.930 41.789 40.800 0.099 0.000 1.046 95 D HN -0.173 nan 8.370 nan 0.000 0.507 96 M N 1.951 121.609 119.600 0.097 0.000 2.296 96 M HA -0.085 4.396 4.480 0.001 0.000 0.265 96 M C 1.781 178.128 176.300 0.078 0.000 1.064 96 M CA 0.969 56.315 55.300 0.078 0.000 1.109 96 M CB -1.130 31.495 32.600 0.042 0.000 1.396 96 M HN 0.300 nan 8.290 nan 0.000 0.430 97 T N 0.640 115.249 114.554 0.091 0.000 2.674 97 T HA -0.148 4.202 4.350 0.001 0.000 0.265 97 T C 1.590 176.356 174.700 0.110 0.000 1.039 97 T CA 1.382 63.532 62.100 0.084 0.000 1.150 97 T CB -0.585 68.333 68.868 0.083 0.000 0.864 97 T HN 0.332 nan 8.240 nan 0.000 0.427 98 F N 2.681 122.650 119.950 0.031 0.000 2.065 98 F HA -0.130 4.398 4.527 0.001 0.000 0.298 98 F C 2.508 178.354 175.800 0.078 0.000 1.112 98 F CA 1.288 59.314 58.000 0.043 0.000 1.212 98 F CB -0.955 38.051 39.000 0.011 0.000 0.975 98 F HN 0.152 nan 8.300 nan 0.000 0.476 99 A N -0.023 122.746 122.820 -0.084 0.000 1.892 99 A HA -0.323 3.998 4.320 0.001 0.000 0.218 99 A C 2.259 179.790 177.584 -0.089 0.000 1.188 99 A CA 2.117 54.062 52.037 -0.153 0.000 0.631 99 A CB -1.298 17.723 19.000 0.034 0.000 0.822 99 A HN 0.662 nan 8.150 nan 0.000 0.447 100 E N -0.532 119.644 120.200 -0.039 0.000 2.058 100 E HA -0.265 4.086 4.350 0.001 0.000 0.194 100 E C 2.163 178.726 176.600 -0.062 0.000 0.997 100 E CA 1.506 57.890 56.400 -0.027 0.000 0.801 100 E CB -0.183 29.515 29.700 -0.004 0.000 0.746 100 E HN 0.771 nan 8.360 nan 0.000 0.450 101 Q N -0.738 119.011 119.800 -0.085 0.000 2.230 101 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 101 Q C 1.897 177.808 176.000 -0.148 0.000 0.963 101 Q CA 1.087 56.835 55.803 -0.091 0.000 0.866 101 Q CB -0.108 28.607 28.738 -0.039 0.000 0.931 101 Q HN 0.385 nan 8.270 nan 0.000 0.452 102 F N -0.028 119.664 119.950 -0.430 0.000 2.293 102 F HA -0.108 4.420 4.527 0.001 0.000 0.297 102 F C 1.641 177.296 175.800 -0.242 0.000 1.089 102 F CA 0.686 58.417 58.000 -0.449 0.000 1.377 102 F CB 0.099 38.605 39.000 -0.824 0.000 1.051 102 F HN -0.216 nan 8.300 nan 0.000 0.511 103 V N 0.864 120.574 119.914 -0.341 0.000 2.346 103 V HA -0.164 3.957 4.120 0.001 0.000 0.244 103 V C 2.860 178.773 176.094 -0.301 0.000 1.037 103 V CA 1.500 63.577 62.300 -0.372 0.000 1.029 103 V CB -1.608 30.140 31.823 -0.125 0.000 0.663 103 V HN 0.443 nan 8.190 nan 0.000 0.454 104 A N 0.024 122.724 122.820 -0.200 0.000 1.892 104 A HA -0.351 3.969 4.320 0.001 0.000 0.218 104 A C 2.209 179.680 177.584 -0.190 0.000 1.188 104 A CA 2.575 54.519 52.037 -0.156 0.000 0.631 104 A CB -0.600 18.336 19.000 -0.106 0.000 0.822 104 A HN 0.546 nan 8.150 nan 0.000 0.447 105 Q N -0.460 119.203 119.800 -0.229 0.000 2.123 105 Q HA 0.082 4.422 4.340 0.001 0.000 0.199 105 Q C 2.001 177.827 176.000 -0.289 0.000 0.966 105 Q CA 1.929 57.598 55.803 -0.223 0.000 0.845 105 Q CB -0.587 28.044 28.738 -0.179 0.000 0.907 105 Q HN 0.551 nan 8.270 nan 0.000 0.439 106 A N -0.312 122.243 122.820 -0.442 0.000 1.930 106 A HA -0.008 4.312 4.320 0.001 0.000 0.217 106 A C 2.236 179.657 177.584 -0.271 0.000 1.175 106 A CA 1.460 53.242 52.037 -0.426 0.000 0.627 106 A CB -1.213 17.373 19.000 -0.690 0.000 0.815 106 A HN 0.534 nan 8.150 nan 0.000 0.443 107 G N -0.515 108.139 108.800 -0.243 0.000 2.443 107 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 107 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 107 G C 1.643 176.450 174.900 -0.154 0.000 1.131 107 G CA 0.991 45.989 45.100 -0.171 0.000 0.775 107 G HN 0.577 nan 8.290 nan 0.000 0.547 108 K N -0.308 119.993 120.400 -0.165 0.000 2.116 108 K HA 0.210 4.531 4.320 0.001 0.000 0.203 108 K C 2.358 178.859 176.600 -0.165 0.000 1.052 108 K CA 0.281 56.481 56.287 -0.145 0.000 0.952 108 K CB -0.152 32.268 32.500 -0.134 0.000 0.729 108 K HN 0.232 nan 8.250 nan 0.000 0.446 109 L N 0.214 121.312 121.223 -0.209 0.000 2.141 109 L HA -0.093 4.247 4.340 0.001 0.000 0.209 109 L C 2.245 179.008 176.870 -0.178 0.000 1.094 109 L CA 1.128 55.808 54.840 -0.267 0.000 0.763 109 L CB -0.117 41.712 42.059 -0.384 0.000 0.908 109 L HN 0.221 nan 8.230 nan 0.000 0.437 110 M N -1.657 117.851 119.600 -0.155 0.000 2.514 110 M HA 0.238 4.718 4.480 0.001 0.000 0.258 110 M C 1.004 177.172 176.300 -0.220 0.000 1.159 110 M CA 0.596 55.790 55.300 -0.177 0.000 1.116 110 M CB 0.741 33.261 32.600 -0.133 0.000 1.333 110 M HN 0.270 nan 8.290 nan 0.000 0.487 111 G N 1.787 110.490 108.800 -0.161 0.000 2.303 111 G HA2 0.084 4.044 3.960 0.001 0.000 0.260 111 G HA3 0.084 4.044 3.960 0.001 0.000 0.260 111 G C 0.216 175.042 174.900 -0.123 0.000 1.106 111 G CA 0.042 45.061 45.100 -0.135 0.000 0.900 111 G HN 0.885 nan 8.290 nan 0.000 0.495 112 G N -1.628 107.104 108.800 -0.113 0.000 2.331 112 G HA2 0.516 4.477 3.960 0.001 0.000 0.402 112 G HA3 0.516 4.477 3.960 0.001 0.000 0.402 112 G C -1.218 173.631 174.900 -0.086 0.000 1.275 112 G CA -0.107 44.938 45.100 -0.091 0.000 1.003 112 G HN 1.862 nan 8.290 nan 0.000 0.500 113 L N -0.326 120.861 121.223 -0.061 0.000 2.641 113 L HA 0.672 5.013 4.340 0.001 0.000 0.261 113 L C -0.395 176.462 176.870 -0.022 0.000 0.926 113 L CA -0.378 54.437 54.840 -0.043 0.000 0.917 113 L CB 1.993 44.023 42.059 -0.048 0.000 1.361 113 L HN 0.651 nan 8.230 nan 0.000 0.417 114 D N 3.650 124.047 120.400 -0.005 0.000 2.431 114 D HA 0.216 4.857 4.640 0.001 0.000 0.227 114 D C -0.037 176.271 176.300 0.013 0.000 1.030 114 D CA 0.600 54.604 54.000 0.006 0.000 0.897 114 D CB 0.937 41.748 40.800 0.017 0.000 1.058 114 D HN 0.436 nan 8.370 nan 0.000 0.500 115 M N 1.375 120.986 119.600 0.017 0.000 2.271 115 M HA 0.301 4.781 4.480 0.001 0.000 0.285 115 M C -2.130 174.178 176.300 0.013 0.000 1.059 115 M CA -0.787 54.523 55.300 0.018 0.000 0.940 115 M CB 2.623 35.239 32.600 0.026 0.000 1.636 115 M HN -0.186 nan 8.290 nan 0.000 0.460 116 L N 7.138 128.362 121.223 0.003 0.000 2.283 116 L HA 0.572 4.912 4.340 0.001 0.000 0.281 116 L C -1.449 175.395 176.870 -0.043 0.000 1.033 116 L CA -0.055 54.783 54.840 -0.005 0.000 0.848 116 L CB 0.755 42.816 42.059 0.004 0.000 1.226 116 L HN 0.652 nan 8.230 nan 0.000 0.429 117 I N 6.378 126.927 120.570 -0.034 0.000 2.297 117 I HA 0.231 4.402 4.170 0.001 0.000 0.291 117 I C -0.587 175.460 176.117 -0.116 0.000 1.033 117 I CA -0.331 60.929 61.300 -0.067 0.000 1.253 117 I CB 0.724 38.708 38.000 -0.026 0.000 1.396 117 I HN 0.453 nan 8.210 nan 0.000 0.476 118 L N 7.164 128.241 121.223 -0.244 0.000 2.262 118 L HA 0.384 4.724 4.340 0.001 0.000 0.288 118 L C 0.865 177.496 176.870 -0.399 0.000 1.035 118 L CA -0.048 54.478 54.840 -0.522 0.000 0.820 118 L CB 0.846 42.303 42.059 -1.002 0.000 1.204 118 L HN 0.663 nan 8.230 nan 0.000 0.424 119 N N 1.357 119.944 118.700 -0.187 0.000 2.428 119 N HA -0.056 4.684 4.740 0.001 0.000 0.249 119 N C 0.442 176.018 175.510 0.110 0.000 1.092 119 N CA -0.227 52.836 53.050 0.021 0.000 0.833 119 N CB 0.440 38.942 38.487 0.025 0.000 1.575 119 N HN 0.786 nan 8.380 nan 0.000 0.476 120 H N 1.688 120.833 119.070 0.125 0.000 3.073 120 H HA 0.282 4.839 4.556 0.001 0.000 0.340 120 H C 0.449 175.913 175.328 0.226 0.000 1.054 120 H CA 0.367 56.506 56.048 0.152 0.000 1.372 120 H CB 0.210 30.035 29.762 0.106 0.000 1.314 120 H HN 0.225 nan 8.280 nan 0.000 0.603 121 I N -1.225 119.455 120.570 0.184 0.000 3.074 121 I HA 0.452 4.622 4.170 0.001 0.000 0.310 121 I C -0.190 176.038 176.117 0.185 0.000 1.153 121 I CA -1.371 60.006 61.300 0.127 0.000 0.993 121 I CB 2.333 40.411 38.000 0.130 0.000 1.237 121 I HN 0.691 nan 8.210 nan 0.000 0.443 122 T N 1.570 116.220 114.554 0.161 0.000 2.910 122 T HA 0.231 4.582 4.350 0.001 0.000 0.293 122 T C 0.170 174.980 174.700 0.182 0.000 1.015 122 T CA -0.325 61.873 62.100 0.163 0.000 1.094 122 T CB 0.037 68.993 68.868 0.147 0.000 0.968 122 T HN 0.626 nan 8.240 nan 0.000 0.521 123 N N 3.382 122.172 118.700 0.150 0.000 2.223 123 N HA 0.036 4.776 4.740 0.001 0.000 0.271 123 N C -0.486 175.127 175.510 0.171 0.000 1.315 123 N CA 0.711 53.837 53.050 0.127 0.000 0.835 123 N CB 0.146 38.681 38.487 0.081 0.000 1.066 123 N HN 0.533 nan 8.380 nan 0.000 0.486 124 T N 0.389 115.031 114.554 0.145 0.000 2.912 124 T HA 0.630 4.980 4.350 0.001 0.000 0.299 124 T C -0.172 174.548 174.700 0.033 0.000 1.052 124 T CA -0.828 61.366 62.100 0.157 0.000 0.996 124 T CB 1.443 70.469 68.868 0.264 0.000 1.070 124 T HN 0.489 nan 8.240 nan 0.000 0.465 125 S N 1.631 117.322 115.700 -0.015 0.000 2.697 125 S HA 0.729 5.199 4.470 0.001 0.000 0.289 125 S C -0.923 173.654 174.600 -0.038 0.000 1.149 125 S CA -1.138 57.039 58.200 -0.040 0.000 0.850 125 S CB 0.740 63.914 63.200 -0.044 0.000 1.151 125 S HN 0.579 nan 8.310 nan 0.000 0.491 126 L N 1.946 123.145 121.223 -0.041 0.000 2.385 126 L HA 0.412 4.753 4.340 0.001 0.000 0.281 126 L C -0.660 176.205 176.870 -0.007 0.000 1.106 126 L CA -0.017 54.807 54.840 -0.026 0.000 0.856 126 L CB -0.527 41.513 42.059 -0.033 0.000 1.186 126 L HN 0.695 nan 8.230 nan 0.000 0.453 127 N N 3.097 121.809 118.700 0.020 0.000 2.406 127 N HA 0.394 5.135 4.740 0.001 0.000 0.283 127 N C -1.096 174.464 175.510 0.083 0.000 1.074 127 N CA -0.765 52.304 53.050 0.032 0.000 0.916 127 N CB 1.906 40.399 38.487 0.010 0.000 1.639 127 N HN 0.318 nan 8.380 nan 0.000 0.485 128 L N 1.739 123.008 121.223 0.077 0.000 2.514 128 L HA 0.122 4.463 4.340 0.001 0.000 0.280 128 L C 0.144 177.121 176.870 0.179 0.000 1.223 128 L CA 0.248 55.160 54.840 0.120 0.000 0.864 128 L CB 0.056 42.165 42.059 0.083 0.000 1.118 128 L HN 0.502 nan 8.230 nan 0.000 0.494 129 F N 3.797 123.794 119.950 0.079 0.000 2.484 129 F HA 0.174 4.702 4.527 0.001 0.000 0.360 129 F C 0.210 176.093 175.800 0.138 0.000 1.101 129 F CA 0.064 58.119 58.000 0.091 0.000 1.251 129 F CB 0.058 39.093 39.000 0.059 0.000 1.132 129 F HN 0.374 nan 8.300 nan 0.000 0.570 130 H N 5.522 124.151 119.070 -0.734 0.000 3.221 130 H HA 0.146 4.703 4.556 0.001 0.000 0.324 130 H C -0.759 174.134 175.328 -0.726 0.000 1.212 130 H CA -0.247 55.421 56.048 -0.633 0.000 1.624 130 H CB 0.475 30.081 29.762 -0.259 0.000 1.899 130 H HN 0.794 nan 8.280 nan 0.000 0.538 131 D N 1.873 121.607 120.400 -1.110 0.000 2.720 131 D HA -0.226 4.414 4.640 0.001 0.000 0.229 131 D C -0.340 175.740 176.300 -0.367 0.000 1.198 131 D CA 0.651 54.283 54.000 -0.612 0.000 0.639 131 D CB -0.791 39.775 40.800 -0.391 0.000 1.003 131 D HN 0.348 nan 8.370 nan 0.000 0.411 132 D N -0.298 119.854 120.400 -0.414 0.000 3.123 132 D HA 0.240 4.881 4.640 0.001 0.000 0.305 132 D C 1.307 177.731 176.300 0.207 0.000 1.373 132 D CA -0.510 53.490 54.000 -0.001 0.000 0.889 132 D CB -0.232 40.620 40.800 0.087 0.000 1.070 132 D HN 0.442 nan 8.370 nan 0.000 0.494 133 I N 0.018 120.624 120.570 0.060 0.000 2.335 133 I HA -0.298 3.873 4.170 0.001 0.000 0.251 133 I C 1.645 177.755 176.117 -0.011 0.000 1.129 133 I CA 1.132 62.446 61.300 0.023 0.000 1.402 133 I CB -0.142 37.790 38.000 -0.114 0.000 1.069 133 I HN 0.298 nan 8.210 nan 0.000 0.424 134 H N -1.489 117.657 119.070 0.126 0.000 2.421 134 H HA -0.190 4.367 4.556 0.001 0.000 0.298 134 H C 2.224 177.641 175.328 0.148 0.000 1.087 134 H CA 1.520 57.634 56.048 0.110 0.000 1.330 134 H CB -0.151 29.666 29.762 0.092 0.000 1.388 134 H HN 0.403 nan 8.280 nan 0.000 0.526 135 H N 0.234 119.423 119.070 0.197 0.000 2.470 135 H HA -0.030 4.527 4.556 0.001 0.000 0.289 135 H C 1.932 177.339 175.328 0.132 0.000 1.033 135 H CA 0.774 56.916 56.048 0.158 0.000 1.331 135 H CB 0.359 30.216 29.762 0.158 0.000 1.414 135 H HN 0.182 nan 8.280 nan 0.000 0.545 136 V N 1.398 121.339 119.914 0.044 0.000 2.307 136 V HA -0.216 3.905 4.120 0.001 0.000 0.245 136 V C 2.805 178.860 176.094 -0.063 0.000 1.045 136 V CA 2.058 64.322 62.300 -0.061 0.000 1.024 136 V CB -0.599 31.218 31.823 -0.010 0.000 0.651 136 V HN 0.373 nan 8.190 nan 0.000 0.449 137 R N 0.531 121.033 120.500 0.004 0.000 2.081 137 R HA -0.211 4.130 4.340 0.001 0.000 0.235 137 R C 2.404 178.718 176.300 0.024 0.000 1.131 137 R CA 2.112 58.225 56.100 0.021 0.000 0.960 137 R CB -0.295 30.039 30.300 0.057 0.000 0.856 137 R HN 0.470 nan 8.270 nan 0.000 0.436 138 K N -0.058 120.364 120.400 0.038 0.000 2.057 138 K HA -0.066 4.255 4.320 0.001 0.000 0.206 138 K C 2.033 178.633 176.600 0.001 0.000 1.050 138 K CA 1.673 57.987 56.287 0.046 0.000 0.935 138 K CB -0.023 32.535 32.500 0.096 0.000 0.715 138 K HN 0.115 nan 8.250 nan 0.000 0.439 139 S N 1.021 116.661 115.700 -0.100 0.000 2.365 139 S HA -0.200 4.270 4.470 0.001 0.000 0.225 139 S C 1.768 176.328 174.600 -0.066 0.000 1.039 139 S CA 1.729 59.850 58.200 -0.131 0.000 1.033 139 S CB -0.239 62.794 63.200 -0.278 0.000 0.887 139 S HN 0.291 nan 8.310 nan 0.000 0.447 140 M N 1.601 121.174 119.600 -0.045 0.000 2.229 140 M HA -0.038 4.443 4.480 0.001 0.000 0.264 140 M C 1.734 178.089 176.300 0.092 0.000 1.063 140 M CA 1.383 56.699 55.300 0.026 0.000 1.114 140 M CB -0.434 32.174 32.600 0.014 0.000 1.387 140 M HN 0.249 nan 8.290 nan 0.000 0.420 141 E N -1.425 118.807 120.200 0.053 0.000 2.076 141 E HA -0.093 4.258 4.350 0.001 0.000 0.190 141 E C 2.007 178.645 176.600 0.062 0.000 0.979 141 E CA 1.396 57.828 56.400 0.053 0.000 0.807 141 E CB -0.209 29.523 29.700 0.052 0.000 0.761 141 E HN 0.357 nan 8.360 nan 0.000 0.454 142 V N 2.221 122.181 119.914 0.076 0.000 2.379 142 V HA -0.148 3.973 4.120 0.001 0.000 0.243 142 V C 1.713 177.854 176.094 0.079 0.000 1.035 142 V CA 1.504 63.895 62.300 0.151 0.000 1.035 142 V CB -0.447 31.471 31.823 0.159 0.000 0.673 142 V HN 0.156 nan 8.190 nan 0.000 0.457 143 N N -0.704 117.949 118.700 -0.077 0.000 2.331 143 N HA -0.047 4.694 4.740 0.001 0.000 0.180 143 N C 1.341 176.518 175.510 -0.556 0.000 1.019 143 N CA 1.283 54.134 53.050 -0.331 0.000 0.881 143 N CB -0.053 38.281 38.487 -0.256 0.000 0.972 143 N HN 0.582 nan 8.380 nan 0.000 0.435 144 F N -0.421 119.297 119.950 -0.387 0.000 2.463 144 F HA 0.317 4.845 4.527 0.001 0.000 0.271 144 F C 1.748 177.455 175.800 -0.156 0.000 0.888 144 F CA -0.248 57.557 58.000 -0.325 0.000 1.149 144 F CB -0.623 38.243 39.000 -0.223 0.000 1.071 144 F HN -0.158 nan 8.300 nan 0.000 0.802 145 L N 0.897 121.836 121.223 -0.474 0.000 2.056 145 L HA -0.097 4.243 4.340 0.001 0.000 0.207 145 L C 2.663 179.368 176.870 -0.276 0.000 1.078 145 L CA 2.160 56.660 54.840 -0.567 0.000 0.749 145 L CB -0.724 41.212 42.059 -0.205 0.000 0.901 145 L HN 0.425 nan 8.230 nan 0.000 0.433 146 S N -1.621 114.061 115.700 -0.031 0.000 2.383 146 S HA -0.267 4.204 4.470 0.001 0.000 0.229 146 S C 2.033 176.766 174.600 0.223 0.000 1.030 146 S CA 1.246 59.527 58.200 0.134 0.000 1.002 146 S CB -1.061 62.310 63.200 0.285 0.000 0.829 146 S HN 0.440 nan 8.310 nan 0.000 0.467 147 Y N 2.064 122.360 120.300 -0.007 0.000 2.207 147 Y HA -0.041 4.510 4.550 0.001 0.000 0.287 147 Y C 2.785 178.733 175.900 0.080 0.000 1.156 147 Y CA 0.242 58.390 58.100 0.080 0.000 1.182 147 Y CB -1.076 37.462 38.460 0.131 0.000 0.979 147 Y HN 0.162 nan 8.280 nan 0.000 0.521 148 V N -1.377 118.500 119.914 -0.061 0.000 2.379 148 V HA -0.222 3.898 4.120 0.001 0.000 0.245 148 V C 2.292 178.341 176.094 -0.075 0.000 1.044 148 V CA 1.407 63.553 62.300 -0.257 0.000 1.036 148 V CB -0.903 30.439 31.823 -0.801 0.000 0.664 148 V HN 0.193 nan 8.190 nan 0.000 0.453 149 V N -0.136 119.739 119.914 -0.066 0.000 2.307 149 V HA -0.237 3.884 4.120 0.001 0.000 0.245 149 V C 2.327 178.447 176.094 0.044 0.000 1.045 149 V CA 1.856 64.149 62.300 -0.011 0.000 1.024 149 V CB -0.555 31.264 31.823 -0.008 0.000 0.651 149 V HN 0.423 nan 8.190 nan 0.000 0.449 150 L N -0.313 120.957 121.223 0.078 0.000 2.012 150 L HA -0.201 4.139 4.340 0.001 0.000 0.210 150 L C 2.678 179.611 176.870 0.104 0.000 1.073 150 L CA 2.094 56.990 54.840 0.093 0.000 0.748 150 L CB -1.073 41.050 42.059 0.107 0.000 0.891 150 L HN 0.332 nan 8.230 nan 0.000 0.431 151 T N -0.616 114.033 114.554 0.159 0.000 2.665 151 T HA -0.196 4.155 4.350 0.001 0.000 0.268 151 T C 1.961 176.760 174.700 0.165 0.000 1.035 151 T CA 1.611 63.840 62.100 0.216 0.000 1.151 151 T CB -0.283 68.830 68.868 0.408 0.000 0.862 151 T HN 0.067 nan 8.240 nan 0.000 0.438 152 V N 1.400 121.392 119.914 0.129 0.000 2.407 152 V HA -0.152 3.969 4.120 0.001 0.000 0.248 152 V C 2.759 178.892 176.094 0.064 0.000 1.055 152 V CA 1.657 64.017 62.300 0.100 0.000 1.049 152 V CB -1.024 30.841 31.823 0.069 0.000 0.662 152 V HN 0.543 nan 8.190 nan 0.000 0.455 153 A N -0.435 122.414 122.820 0.048 0.000 1.968 153 A HA 0.112 4.433 4.320 0.001 0.000 0.217 153 A C 2.272 179.861 177.584 0.009 0.000 1.169 153 A CA 1.556 53.604 52.037 0.018 0.000 0.638 153 A CB -0.416 18.587 19.000 0.005 0.000 0.812 153 A HN 0.543 nan 8.150 nan 0.000 0.446 154 A N -0.986 121.851 122.820 0.029 0.000 2.132 154 A HA 0.256 4.577 4.320 0.001 0.000 0.213 154 A C 1.894 179.491 177.584 0.022 0.000 1.154 154 A CA 0.974 53.020 52.037 0.015 0.000 0.753 154 A CB -0.373 18.645 19.000 0.030 0.000 0.826 154 A HN 0.464 nan 8.150 nan 0.000 0.469 155 L N 0.690 121.941 121.223 0.047 0.000 2.042 155 L HA -0.034 4.306 4.340 0.001 0.000 0.210 155 L C -0.848 176.020 176.870 -0.004 0.000 1.076 155 L CA 2.228 57.092 54.840 0.040 0.000 0.749 155 L CB -1.162 40.945 42.059 0.080 0.000 0.893 155 L HN 0.143 nan 8.230 nan 0.000 0.432 156 P HA -0.163 nan 4.420 nan 0.000 0.215 156 P C 2.032 179.313 177.300 -0.031 0.000 1.153 156 P CA 1.726 64.813 63.100 -0.022 0.000 0.853 156 P CB -0.083 31.605 31.700 -0.020 0.000 0.788 157 M N -1.809 117.773 119.600 -0.031 0.000 2.229 157 M HA -0.076 4.405 4.480 0.001 0.000 0.264 157 M C 1.814 178.094 176.300 -0.034 0.000 1.063 157 M CA 1.478 56.756 55.300 -0.038 0.000 1.114 157 M CB -0.597 31.975 32.600 -0.047 0.000 1.387 157 M HN -0.067 nan 8.290 nan 0.000 0.420 158 L N -0.746 120.462 121.223 -0.026 0.000 2.341 158 L HA -0.085 4.256 4.340 0.001 0.000 0.214 158 L C 2.217 179.062 176.870 -0.042 0.000 1.115 158 L CA 0.680 55.507 54.840 -0.023 0.000 0.820 158 L CB -0.310 41.749 42.059 -0.001 0.000 0.944 158 L HN 0.197 nan 8.230 nan 0.000 0.452 159 K N -0.233 120.133 120.400 -0.056 0.000 2.116 159 K HA -0.170 4.151 4.320 0.001 0.000 0.203 159 K C 2.094 178.661 176.600 -0.055 0.000 1.052 159 K CA 0.795 57.035 56.287 -0.077 0.000 0.952 159 K CB 0.098 32.546 32.500 -0.087 0.000 0.729 159 K HN 0.063 nan 8.250 nan 0.000 0.446 160 Q N 0.887 120.660 119.800 -0.044 0.000 2.124 160 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 160 Q C 1.365 177.345 176.000 -0.033 0.000 0.977 160 Q CA 1.867 57.648 55.803 -0.037 0.000 0.850 160 Q CB 0.105 28.821 28.738 -0.037 0.000 0.901 160 Q HN 0.204 nan 8.270 nan 0.000 0.429 161 S N -0.887 114.794 115.700 -0.031 0.000 2.574 161 S HA 0.203 4.674 4.470 0.001 0.000 0.242 161 S C -0.266 174.323 174.600 -0.019 0.000 0.982 161 S CA -0.305 57.880 58.200 -0.024 0.000 0.977 161 S CB -0.169 63.018 63.200 -0.022 0.000 0.814 161 S HN 0.396 nan 8.310 nan 0.000 0.464 162 N N 1.906 120.591 118.700 -0.026 0.000 2.689 162 N HA -0.121 4.620 4.740 0.001 0.000 0.263 162 N C 0.361 175.864 175.510 -0.011 0.000 0.987 162 N CA 1.165 54.201 53.050 -0.023 0.000 0.782 162 N CB -1.385 37.091 38.487 -0.017 0.000 0.903 162 N HN 0.773 nan 8.380 nan 0.000 0.547 163 G N -1.212 107.582 108.800 -0.010 0.000 2.583 163 G HA2 0.661 4.621 3.960 0.001 0.000 0.280 163 G HA3 0.661 4.621 3.960 0.001 0.000 0.280 163 G C -0.474 174.438 174.900 0.019 0.000 1.376 163 G CA -0.301 44.802 45.100 0.005 0.000 1.043 163 G HN 0.195 nan 8.290 nan 0.000 0.538 164 S N -1.007 114.708 115.700 0.024 0.000 2.513 164 S HA 0.578 5.049 4.470 0.001 0.000 0.299 164 S C -0.672 173.942 174.600 0.024 0.000 1.087 164 S CA -0.297 57.920 58.200 0.030 0.000 1.012 164 S CB 1.455 64.668 63.200 0.022 0.000 1.044 164 S HN 0.405 nan 8.310 nan 0.000 0.485 165 I N 2.619 123.204 120.570 0.024 0.000 2.389 165 I HA 0.401 4.572 4.170 0.001 0.000 0.288 165 I C -0.953 175.112 176.117 -0.086 0.000 0.999 165 I CA -0.805 60.482 61.300 -0.022 0.000 1.129 165 I CB 1.623 39.630 38.000 0.012 0.000 1.288 165 I HN 0.236 nan 8.210 nan 0.000 0.444 166 V N 7.187 127.033 119.914 -0.112 0.000 2.370 166 V HA 0.376 4.497 4.120 0.001 0.000 0.283 166 V C 0.004 175.982 176.094 -0.193 0.000 1.023 166 V CA -0.713 61.511 62.300 -0.127 0.000 0.857 166 V CB 1.802 33.575 31.823 -0.083 0.000 0.985 166 V HN 0.386 nan 8.190 nan 0.000 0.443 167 V N 5.674 125.464 119.914 -0.208 0.000 2.357 167 V HA 0.360 4.481 4.120 0.001 0.000 0.284 167 V C 0.002 176.059 176.094 -0.061 0.000 1.018 167 V CA -0.602 61.592 62.300 -0.178 0.000 0.841 167 V CB 1.856 33.502 31.823 -0.296 0.000 0.991 167 V HN 0.647 nan 8.190 nan 0.000 0.437 168 V N 4.605 124.525 119.914 0.010 0.000 2.432 168 V HA 0.526 4.647 4.120 0.001 0.000 0.271 168 V C 0.443 176.561 176.094 0.040 0.000 1.046 168 V CA 0.449 62.761 62.300 0.019 0.000 0.945 168 V CB 1.161 33.002 31.823 0.031 0.000 0.992 168 V HN 0.943 nan 8.190 nan 0.000 0.471 169 S N 3.394 119.098 115.700 0.006 0.000 2.971 169 S HA 0.852 5.323 4.470 0.001 0.000 0.320 169 S C -0.559 174.067 174.600 0.044 0.000 1.111 169 S CA -0.422 57.778 58.200 -0.000 0.000 0.870 169 S CB 2.180 65.360 63.200 -0.034 0.000 1.331 169 S HN 0.745 nan 8.310 nan 0.000 0.635 170 S N 0.302 116.044 115.700 0.069 0.000 2.588 170 S HA 0.470 4.941 4.470 0.001 0.000 0.275 170 S C 0.933 175.629 174.600 0.160 0.000 1.130 170 S CA -0.810 57.483 58.200 0.155 0.000 0.855 170 S CB 1.174 64.571 63.200 0.328 0.000 1.116 170 S HN 0.628 nan 8.310 nan 0.000 0.472 171 L N 1.114 122.447 121.223 0.183 0.000 2.021 171 L HA -0.232 4.109 4.340 0.001 0.000 0.215 171 L C 2.589 179.685 176.870 0.377 0.000 1.074 171 L CA 1.956 56.950 54.840 0.257 0.000 0.760 171 L CB -0.698 41.520 42.059 0.264 0.000 0.889 171 L HN 0.939 nan 8.230 nan 0.000 0.433 172 A N -0.107 122.955 122.820 0.404 0.000 2.225 172 A HA -0.051 4.270 4.320 0.001 0.000 0.215 172 A C 1.996 179.884 177.584 0.507 0.000 1.164 172 A CA 1.366 53.729 52.037 0.543 0.000 0.710 172 A CB -0.798 18.486 19.000 0.473 0.000 0.780 172 A HN 0.498 nan 8.150 nan 0.000 0.473 173 G N -1.927 107.031 108.800 0.262 0.000 3.233 173 G HA2 0.256 4.216 3.960 0.001 0.000 0.234 173 G HA3 0.256 4.216 3.960 0.001 0.000 0.234 173 G C 1.151 175.736 174.900 -0.525 0.000 1.137 173 G CA 0.082 45.175 45.100 -0.012 0.000 0.763 173 G HN 0.306 nan 8.290 nan 0.000 0.549 174 K N -0.497 119.757 120.400 -0.244 0.000 2.556 174 K HA 0.213 4.534 4.320 0.001 0.000 0.201 174 K C 0.587 177.200 176.600 0.021 0.000 1.423 174 K CA 0.459 56.574 56.287 -0.286 0.000 1.010 174 K CB 1.017 33.501 32.500 -0.027 0.000 1.409 174 K HN 0.284 nan 8.250 nan 0.000 0.538 175 V N -1.464 118.589 119.914 0.232 0.000 3.126 175 V HA 0.870 4.990 4.120 0.001 0.000 0.314 175 V C -0.656 175.564 176.094 0.210 0.000 1.138 175 V CA -1.414 61.012 62.300 0.211 0.000 1.034 175 V CB 1.648 33.478 31.823 0.010 0.000 1.075 175 V HN 0.063 nan 8.190 nan 0.000 0.442 176 A N 1.036 123.843 122.820 -0.021 0.000 2.301 176 A HA 0.853 5.174 4.320 0.001 0.000 0.312 176 A C -1.156 176.259 177.584 -0.283 0.000 1.182 176 A CA -0.374 51.623 52.037 -0.067 0.000 0.826 176 A CB 0.226 19.174 19.000 -0.086 0.000 1.134 176 A HN 0.883 nan 8.150 nan 0.000 0.501 177 Y N 1.646 121.985 120.300 0.064 0.000 2.570 177 Y HA 0.571 5.122 4.550 0.002 0.000 0.345 177 Y C -1.858 174.061 175.900 0.031 0.000 1.014 177 Y CA -1.988 56.141 58.100 0.048 0.000 1.063 177 Y CB 1.579 40.072 38.460 0.055 0.000 1.272 177 Y HN 0.559 nan 8.280 nan 0.000 0.477 178 P HA 0.252 nan 4.420 nan 0.000 0.277 178 P C -0.250 177.124 177.300 0.123 0.000 1.240 178 P CA -0.162 63.013 63.100 0.124 0.000 0.798 178 P CB 1.206 32.963 31.700 0.095 0.000 0.979 179 M N -1.298 118.366 119.600 0.106 0.000 2.990 179 M HA -0.166 4.315 4.480 0.001 0.000 0.206 179 M C 0.109 176.461 176.300 0.088 0.000 0.594 179 M CA 0.913 56.268 55.300 0.091 0.000 0.787 179 M CB -2.345 30.288 32.600 0.056 0.000 2.812 179 M HN 0.288 nan 8.290 nan 0.000 0.300 180 V N -3.406 116.575 119.914 0.110 0.000 2.719 180 V HA 0.767 4.888 4.120 0.001 0.000 0.330 180 V C 1.073 177.268 176.094 0.169 0.000 1.224 180 V CA 0.160 62.538 62.300 0.130 0.000 1.314 180 V CB 0.246 32.108 31.823 0.064 0.000 1.416 180 V HN 0.318 nan 8.190 nan 0.000 0.651 181 A N 1.702 124.594 122.820 0.121 0.000 1.855 181 A HA 0.241 4.562 4.320 0.001 0.000 0.215 181 A C 2.394 179.967 177.584 -0.020 0.000 1.191 181 A CA 2.158 54.200 52.037 0.007 0.000 0.613 181 A CB -0.693 18.247 19.000 -0.099 0.000 0.829 181 A HN 1.286 nan 8.150 nan 0.000 0.442 182 A N -1.244 121.589 122.820 0.022 0.000 1.865 182 A HA -0.174 4.146 4.320 0.001 0.000 0.217 182 A C 2.151 179.731 177.584 -0.007 0.000 1.191 182 A CA 1.874 53.879 52.037 -0.052 0.000 0.623 182 A CB -1.096 17.818 19.000 -0.144 0.000 0.826 182 A HN 0.748 nan 8.150 nan 0.000 0.444 183 Y N 1.438 121.728 120.300 -0.016 0.000 2.014 183 Y HA -0.305 4.246 4.550 0.001 0.000 0.272 183 Y C 2.852 178.767 175.900 0.025 0.000 1.164 183 Y CA 2.468 60.576 58.100 0.013 0.000 1.114 183 Y CB -0.555 37.946 38.460 0.067 0.000 0.961 183 Y HN 0.323 nan 8.280 nan 0.000 0.489 184 S N 0.484 116.363 115.700 0.298 0.000 2.387 184 S HA -0.312 4.159 4.470 0.001 0.000 0.230 184 S C 2.188 176.839 174.600 0.084 0.000 1.035 184 S CA 1.171 59.515 58.200 0.240 0.000 1.014 184 S CB -0.969 62.358 63.200 0.211 0.000 0.836 184 S HN 0.670 nan 8.310 nan 0.000 0.466 185 A N 1.813 124.599 122.820 -0.056 0.000 1.902 185 A HA -0.123 4.198 4.320 0.001 0.000 0.217 185 A C 2.392 179.905 177.584 -0.119 0.000 1.181 185 A CA 2.015 53.973 52.037 -0.132 0.000 0.623 185 A CB -0.894 18.001 19.000 -0.175 0.000 0.818 185 A HN 0.646 nan 8.150 nan 0.000 0.443 186 S N -0.763 114.850 115.700 -0.146 0.000 2.414 186 S HA -0.047 4.423 4.470 0.001 0.000 0.227 186 S C 1.727 176.223 174.600 -0.174 0.000 1.022 186 S CA 1.032 59.116 58.200 -0.193 0.000 0.958 186 S CB -0.114 62.972 63.200 -0.189 0.000 0.797 186 S HN 0.412 nan 8.310 nan 0.000 0.493 187 K N 0.768 121.080 120.400 -0.146 0.000 2.228 187 K HA 0.232 4.553 4.320 0.001 0.000 0.202 187 K C 1.495 178.103 176.600 0.014 0.000 1.051 187 K CA 0.619 56.847 56.287 -0.099 0.000 0.960 187 K CB -0.621 31.804 32.500 -0.125 0.000 0.743 187 K HN 0.503 nan 8.250 nan 0.000 0.458 188 F N 1.255 121.140 119.950 -0.108 0.000 2.259 188 F HA -0.108 4.419 4.527 0.000 0.000 0.298 188 F C 2.345 178.076 175.800 -0.116 0.000 1.088 188 F CA 0.781 58.736 58.000 -0.076 0.000 1.358 188 F CB -0.137 38.818 39.000 -0.074 0.000 1.040 188 F HN -0.012 nan 8.300 nan 0.000 0.505 189 A N 0.258 123.040 122.820 -0.062 0.000 1.902 189 A HA -0.166 4.155 4.320 0.001 0.000 0.217 189 A C 2.149 179.641 177.584 -0.153 0.000 1.181 189 A CA 1.441 53.261 52.037 -0.362 0.000 0.623 189 A CB -1.035 17.388 19.000 -0.961 0.000 0.818 189 A HN 0.390 nan 8.150 nan 0.000 0.443 190 L N -0.601 120.664 121.223 0.070 0.000 2.046 190 L HA -0.188 4.153 4.340 0.001 0.000 0.208 190 L C 2.482 179.580 176.870 0.380 0.000 1.077 190 L CA 1.564 56.651 54.840 0.411 0.000 0.747 190 L CB -0.557 41.690 42.059 0.313 0.000 0.896 190 L HN 0.408 nan 8.230 nan 0.000 0.432 191 D N 0.211 120.703 120.400 0.153 0.000 2.087 191 D HA -0.162 4.479 4.640 0.001 0.000 0.192 191 D C 2.073 178.441 176.300 0.113 0.000 0.993 191 D CA 1.687 55.742 54.000 0.091 0.000 0.828 191 D CB -0.257 40.508 40.800 -0.060 0.000 0.968 191 D HN 0.216 nan 8.370 nan 0.000 0.448 192 G N -0.244 108.605 108.800 0.082 0.000 2.514 192 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 192 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 192 G C 1.732 176.688 174.900 0.093 0.000 1.198 192 G CA 0.950 46.091 45.100 0.070 0.000 0.780 192 G HN 0.391 nan 8.290 nan 0.000 0.565 193 F N 0.406 120.362 119.950 0.009 0.000 2.084 193 F HA 0.090 4.617 4.527 0.001 0.000 0.296 193 F C 2.420 178.135 175.800 -0.141 0.000 1.111 193 F CA 1.501 59.462 58.000 -0.065 0.000 1.224 193 F CB -0.167 38.814 39.000 -0.032 0.000 0.991 193 F HN 0.119 nan 8.300 nan 0.000 0.471 194 F N -0.145 119.916 119.950 0.184 0.000 2.186 194 F HA -0.153 4.374 4.527 0.001 0.000 0.299 194 F C 2.647 178.386 175.800 -0.102 0.000 1.090 194 F CA 1.349 59.365 58.000 0.026 0.000 1.307 194 F CB -0.823 38.271 39.000 0.158 0.000 1.019 194 F HN -0.124 nan 8.300 nan 0.000 0.489 195 S N -0.770 114.993 115.700 0.106 0.000 2.382 195 S HA -0.223 4.248 4.470 0.001 0.000 0.228 195 S C 2.266 176.826 174.600 -0.066 0.000 1.027 195 S CA 1.425 59.640 58.200 0.024 0.000 0.991 195 S CB -0.504 62.716 63.200 0.034 0.000 0.823 195 S HN 0.372 nan 8.310 nan 0.000 0.469 196 S N 1.785 117.403 115.700 -0.136 0.000 2.355 196 S HA -0.066 4.404 4.470 0.001 0.000 0.222 196 S C 1.941 176.368 174.600 -0.290 0.000 1.031 196 S CA 1.333 59.419 58.200 -0.190 0.000 0.993 196 S CB -0.528 62.542 63.200 -0.217 0.000 0.859 196 S HN 0.633 nan 8.310 nan 0.000 0.453 197 I N -0.530 119.754 120.570 -0.476 0.000 2.493 197 I HA -0.002 4.168 4.170 0.001 0.000 0.254 197 I C 2.483 178.243 176.117 -0.595 0.000 1.160 197 I CA 1.181 62.111 61.300 -0.616 0.000 1.445 197 I CB -0.478 37.017 38.000 -0.843 0.000 1.086 197 I HN 0.192 nan 8.210 nan 0.000 0.433 198 R N 2.127 122.431 120.500 -0.327 0.000 2.083 198 R HA -0.145 4.196 4.340 0.001 0.000 0.237 198 R C 2.206 178.461 176.300 -0.075 0.000 1.137 198 R CA 1.737 57.741 56.100 -0.160 0.000 0.951 198 R CB -0.091 30.192 30.300 -0.028 0.000 0.851 198 R HN 0.448 nan 8.270 nan 0.000 0.434 199 K N 0.268 120.624 120.400 -0.072 0.000 2.148 199 K HA -0.131 4.190 4.320 0.001 0.000 0.204 199 K C 1.915 178.509 176.600 -0.010 0.000 1.050 199 K CA 1.307 57.584 56.287 -0.016 0.000 0.942 199 K CB -0.052 32.443 32.500 -0.009 0.000 0.724 199 K HN 0.428 nan 8.250 nan 0.000 0.446 200 E N 0.369 120.525 120.200 -0.073 0.000 2.028 200 E HA -0.161 4.190 4.350 0.001 0.000 0.191 200 E C 1.980 178.657 176.600 0.128 0.000 0.988 200 E CA 1.072 57.462 56.400 -0.018 0.000 0.799 200 E CB -0.189 29.453 29.700 -0.096 0.000 0.755 200 E HN 0.262 nan 8.360 nan 0.000 0.447 201 Y N 1.037 121.334 120.300 -0.004 0.000 2.207 201 Y HA -0.198 4.353 4.550 0.001 0.000 0.287 201 Y C 2.738 178.646 175.900 0.013 0.000 1.156 201 Y CA 0.780 58.885 58.100 0.008 0.000 1.182 201 Y CB -1.102 37.369 38.460 0.018 0.000 0.979 201 Y HN 0.007 nan 8.280 nan 0.000 0.521 202 S N -0.277 115.530 115.700 0.178 0.000 2.370 202 S HA -0.138 4.333 4.470 0.001 0.000 0.226 202 S C 2.162 176.813 174.600 0.084 0.000 1.033 202 S CA 1.678 59.944 58.200 0.110 0.000 1.011 202 S CB -0.619 62.631 63.200 0.084 0.000 0.852 202 S HN 0.321 nan 8.310 nan 0.000 0.457 203 V N 0.280 120.241 119.914 0.078 0.000 2.535 203 V HA 0.128 4.248 4.120 0.001 0.000 0.246 203 V C 1.888 178.015 176.094 0.055 0.000 1.045 203 V CA 1.431 63.766 62.300 0.058 0.000 1.058 203 V CB -0.930 30.921 31.823 0.046 0.000 0.689 203 V HN 0.560 nan 8.190 nan 0.000 0.461 204 S N 1.830 117.572 115.700 0.070 0.000 2.754 204 S HA 0.090 4.560 4.470 0.001 0.000 0.223 204 S C 0.873 175.495 174.600 0.037 0.000 0.951 204 S CA -0.098 58.134 58.200 0.053 0.000 0.954 204 S CB -0.701 62.539 63.200 0.067 0.000 0.780 204 S HN 0.859 nan 8.310 nan 0.000 0.509 205 R N -0.064 120.462 120.500 0.043 0.000 2.800 205 R HA -0.149 4.192 4.340 0.001 0.000 0.246 205 R C -1.299 174.996 176.300 -0.008 0.000 0.855 205 R CA 0.249 56.365 56.100 0.027 0.000 0.631 205 R CB -3.010 27.300 30.300 0.017 0.000 1.386 205 R HN 0.336 nan 8.270 nan 0.000 0.519 206 V N 3.127 123.027 119.914 -0.023 0.000 2.347 206 V HA 0.133 4.254 4.120 0.001 0.000 0.280 206 V C 0.873 176.889 176.094 -0.129 0.000 1.021 206 V CA -0.706 61.501 62.300 -0.156 0.000 0.847 206 V CB 1.682 33.251 31.823 -0.422 0.000 0.990 206 V HN 0.453 nan 8.190 nan 0.000 0.444 207 N N 3.686 122.327 118.700 -0.099 0.000 2.652 207 N HA 0.078 4.819 4.740 0.001 0.000 0.259 207 N C -0.339 175.143 175.510 -0.047 0.000 1.240 207 N CA 0.182 53.204 53.050 -0.046 0.000 0.951 207 N CB 0.607 39.076 38.487 -0.029 0.000 1.281 207 N HN 0.415 nan 8.380 nan 0.000 0.507 208 V N 0.990 120.857 119.914 -0.078 0.000 2.370 208 V HA 0.190 4.311 4.120 0.001 0.000 0.279 208 V C 0.644 176.820 176.094 0.136 0.000 1.029 208 V CA -0.859 61.441 62.300 0.000 0.000 0.870 208 V CB 1.319 33.113 31.823 -0.050 0.000 0.984 208 V HN 0.274 nan 8.190 nan 0.000 0.451 209 S N 6.214 121.974 115.700 0.099 0.000 2.617 209 S HA 0.722 5.193 4.470 0.001 0.000 0.269 209 S C -0.581 174.087 174.600 0.113 0.000 1.292 209 S CA -0.492 57.770 58.200 0.103 0.000 1.010 209 S CB 0.996 64.231 63.200 0.059 0.000 0.944 209 S HN 0.507 nan 8.310 nan 0.000 0.536 210 I N 1.584 122.208 120.570 0.091 0.000 2.500 210 I HA 0.271 4.442 4.170 0.001 0.000 0.286 210 I C -0.753 175.368 176.117 0.007 0.000 1.063 210 I CA -0.357 60.976 61.300 0.055 0.000 1.062 210 I CB 2.372 40.429 38.000 0.096 0.000 1.223 210 I HN 0.643 nan 8.210 nan 0.000 0.435 211 T N 6.849 121.379 114.554 -0.039 0.000 2.772 211 T HA 0.432 4.782 4.350 0.001 0.000 0.288 211 T C -0.556 174.090 174.700 -0.091 0.000 0.994 211 T CA -0.355 61.713 62.100 -0.053 0.000 0.951 211 T CB 1.255 70.093 68.868 -0.050 0.000 0.933 211 T HN 0.215 nan 8.240 nan 0.000 0.447 212 L N 4.617 125.789 121.223 -0.085 0.000 2.257 212 L HA 0.519 4.860 4.340 0.001 0.000 0.290 212 L C -0.648 176.126 176.870 -0.160 0.000 1.044 212 L CA -0.465 54.312 54.840 -0.105 0.000 0.810 212 L CB -0.049 41.967 42.059 -0.072 0.000 1.193 212 L HN 0.728 nan 8.230 nan 0.000 0.425 213 C N 4.624 123.839 119.300 -0.141 0.000 2.307 213 C HA 0.578 5.039 4.460 0.001 0.000 0.340 213 C C 0.201 175.096 174.990 -0.157 0.000 1.275 213 C CA -1.044 57.878 59.018 -0.161 0.000 1.811 213 C CB 0.664 28.346 27.740 -0.098 0.000 2.372 213 C HN 0.560 nan 8.230 nan 0.000 0.531 214 V N 5.641 125.406 119.914 -0.249 0.000 2.293 214 V HA 0.328 4.448 4.120 0.001 0.000 0.275 214 V C -0.049 176.046 176.094 0.001 0.000 1.021 214 V CA -0.005 62.197 62.300 -0.162 0.000 0.815 214 V CB 0.458 32.077 31.823 -0.340 0.000 1.025 214 V HN 0.709 nan 8.190 nan 0.000 0.448 215 L N 3.870 125.134 121.223 0.068 0.000 2.322 215 L HA 0.756 5.096 4.340 0.001 0.000 0.279 215 L C 1.101 178.043 176.870 0.120 0.000 1.036 215 L CA -0.270 54.649 54.840 0.131 0.000 0.807 215 L CB 1.391 43.533 42.059 0.138 0.000 1.226 215 L HN 0.635 nan 8.230 nan 0.000 0.433 216 G N 1.273 110.136 108.800 0.104 0.000 2.510 216 G HA2 0.395 4.355 3.960 0.001 0.000 0.280 216 G HA3 0.395 4.355 3.960 0.001 0.000 0.280 216 G C -0.733 174.191 174.900 0.040 0.000 1.386 216 G CA -0.739 44.394 45.100 0.053 0.000 1.047 216 G HN 0.395 nan 8.290 nan 0.000 0.527 217 L N 0.425 121.649 121.223 0.002 0.000 2.513 217 L HA 0.283 4.624 4.340 0.001 0.000 0.272 217 L C -0.276 176.614 176.870 0.033 0.000 1.187 217 L CA 0.018 54.856 54.840 -0.002 0.000 0.895 217 L CB 0.116 42.158 42.059 -0.028 0.000 1.147 217 L HN 0.143 nan 8.230 nan 0.000 0.483 218 I N 4.100 124.702 120.570 0.054 0.000 2.530 218 I HA 0.234 4.405 4.170 0.001 0.000 0.297 218 I C -0.069 176.081 176.117 0.055 0.000 1.011 218 I CA -0.731 60.621 61.300 0.087 0.000 1.107 218 I CB 1.573 39.644 38.000 0.118 0.000 1.285 218 I HN 0.607 nan 8.210 nan 0.000 0.436 219 D N 2.684 123.119 120.400 0.059 0.000 2.982 219 D HA -0.009 4.631 4.640 0.001 0.000 0.238 219 D C 0.442 176.762 176.300 0.034 0.000 1.168 219 D CA -0.301 53.722 54.000 0.039 0.000 0.947 219 D CB -0.652 40.172 40.800 0.040 0.000 1.147 219 D HN 0.554 nan 8.370 nan 0.000 0.450 220 T N -3.578 110.995 114.554 0.031 0.000 2.910 220 T HA 0.128 4.478 4.350 0.001 0.000 0.293 220 T C 1.099 175.807 174.700 0.015 0.000 1.015 220 T CA -0.774 61.341 62.100 0.025 0.000 1.094 220 T CB 2.345 71.230 68.868 0.028 0.000 0.968 220 T HN 0.185 nan 8.240 nan 0.000 0.521 221 E N 1.459 121.666 120.200 0.011 0.000 2.048 221 E HA -0.229 4.122 4.350 0.001 0.000 0.202 221 E C 1.922 178.524 176.600 0.003 0.000 1.021 221 E CA 2.202 58.606 56.400 0.006 0.000 0.825 221 E CB -0.478 29.224 29.700 0.003 0.000 0.756 221 E HN 0.864 nan 8.360 nan 0.000 0.454 222 T N 0.475 115.033 114.554 0.006 0.000 2.746 222 T HA -0.118 4.233 4.350 0.001 0.000 0.267 222 T C 1.849 176.547 174.700 -0.004 0.000 1.039 222 T CA 1.325 63.428 62.100 0.005 0.000 1.142 222 T CB -0.241 68.636 68.868 0.015 0.000 0.866 222 T HN 0.311 nan 8.240 nan 0.000 0.444 223 A N 1.548 124.366 122.820 -0.003 0.000 1.929 223 A HA 0.046 4.367 4.320 0.001 0.000 0.216 223 A C 2.305 179.874 177.584 -0.025 0.000 1.176 223 A CA 1.018 53.042 52.037 -0.021 0.000 0.628 223 A CB -0.490 18.502 19.000 -0.014 0.000 0.816 223 A HN 0.278 nan 8.150 nan 0.000 0.444 224 M N -0.580 119.012 119.600 -0.013 0.000 2.175 224 M HA -0.088 4.393 4.480 0.001 0.000 0.264 224 M C 2.034 178.324 176.300 -0.017 0.000 1.063 224 M CA 1.661 56.953 55.300 -0.013 0.000 1.119 224 M CB -1.005 31.593 32.600 -0.004 0.000 1.377 224 M HN 0.435 nan 8.290 nan 0.000 0.415 225 K N 0.277 120.668 120.400 -0.014 0.000 2.057 225 K HA -0.010 4.311 4.320 0.001 0.000 0.206 225 K C 1.968 178.554 176.600 -0.022 0.000 1.050 225 K CA 1.365 57.643 56.287 -0.016 0.000 0.935 225 K CB -0.105 32.388 32.500 -0.012 0.000 0.715 225 K HN 0.250 nan 8.250 nan 0.000 0.439 226 A N 0.277 123.080 122.820 -0.029 0.000 2.019 226 A HA -0.101 4.220 4.320 0.001 0.000 0.219 226 A C 1.752 179.310 177.584 -0.044 0.000 1.164 226 A CA 1.732 53.745 52.037 -0.039 0.000 0.644 226 A CB -0.355 18.613 19.000 -0.053 0.000 0.805 226 A HN 0.254 nan 8.150 nan 0.000 0.449 227 V N -2.076 117.812 119.914 -0.043 0.000 3.214 227 V HA 0.170 4.290 4.120 0.001 0.000 0.330 227 V C 1.539 177.615 176.094 -0.031 0.000 1.403 227 V CA 0.779 63.053 62.300 -0.044 0.000 1.143 227 V CB -0.734 31.055 31.823 -0.056 0.000 1.098 227 V HN 0.560 nan 8.190 nan 0.000 0.463 228 S N 1.028 116.713 115.700 -0.025 0.000 2.419 228 S HA -0.015 4.456 4.470 0.001 0.000 0.233 228 S C 1.674 176.264 174.600 -0.018 0.000 1.016 228 S CA 1.522 59.711 58.200 -0.019 0.000 0.974 228 S CB -0.634 62.556 63.200 -0.016 0.000 0.786 228 S HN 0.928 nan 8.310 nan 0.000 0.492 229 G N 1.025 109.813 108.800 -0.019 0.000 3.314 229 G HA2 0.497 4.458 3.960 0.001 0.000 0.238 229 G HA3 0.497 4.458 3.960 0.001 0.000 0.238 229 G C 0.135 175.026 174.900 -0.015 0.000 1.184 229 G CA 0.075 45.165 45.100 -0.016 0.000 0.806 229 G HN 0.733 nan 8.290 nan 0.000 0.536 234 Q N 2.417 122.206 119.800 -0.019 0.000 2.288 234 Q HA 0.856 5.196 4.340 0.001 0.000 0.258 234 Q C -0.850 175.141 176.000 -0.014 0.000 0.957 234 Q CA 0.540 56.334 55.803 -0.015 0.000 0.919 234 Q CB 1.437 30.165 28.738 -0.016 0.000 1.185 234 Q HN 0.898 nan 8.270 nan 0.000 0.408 235 A N 3.338 126.155 122.820 -0.005 0.000 2.301 235 A HA 0.814 5.135 4.320 0.001 0.000 0.312 235 A C -0.591 177.003 177.584 0.016 0.000 1.182 235 A CA -0.140 51.900 52.037 0.005 0.000 0.826 235 A CB 0.887 19.894 19.000 0.012 0.000 1.134 235 A HN 0.893 nan 8.150 nan 0.000 0.501 236 A N 3.172 126.007 122.820 0.026 0.000 2.286 236 A HA 0.766 5.087 4.320 0.001 0.000 0.286 236 A C -2.673 174.996 177.584 0.141 0.000 1.097 236 A CA -1.758 50.318 52.037 0.064 0.000 0.821 236 A CB -0.050 18.946 19.000 -0.007 0.000 1.076 236 A HN 0.570 nan 8.150 nan 0.000 0.490 237 P HA 0.157 nan 4.420 nan 0.000 0.276 237 P C 0.168 177.564 177.300 0.160 0.000 1.230 237 P CA -0.263 62.927 63.100 0.149 0.000 0.776 237 P CB 0.758 32.541 31.700 0.138 0.000 0.888 238 K N 2.960 123.425 120.400 0.108 0.000 2.103 238 K HA -0.189 4.132 4.320 0.001 0.000 0.204 238 K C 1.716 178.364 176.600 0.080 0.000 1.052 238 K CA 1.279 57.615 56.287 0.083 0.000 0.945 238 K CB -0.399 32.136 32.500 0.060 0.000 0.722 238 K HN 0.356 nan 8.250 nan 0.000 0.443 239 E N 1.784 122.046 120.200 0.105 0.000 2.038 239 E HA -0.285 4.066 4.350 0.001 0.000 0.195 239 E C 2.199 178.931 176.600 0.220 0.000 1.000 239 E CA 1.688 58.201 56.400 0.188 0.000 0.803 239 E CB -0.076 29.712 29.700 0.147 0.000 0.750 239 E HN 0.492 nan 8.360 nan 0.000 0.448 240 E N -0.150 120.101 120.200 0.084 0.000 2.077 240 E HA -0.232 4.118 4.350 0.001 0.000 0.193 240 E C 2.201 178.601 176.600 -0.334 0.000 0.989 240 E CA 1.216 57.584 56.400 -0.054 0.000 0.800 240 E CB -0.252 29.478 29.700 0.050 0.000 0.746 240 E HN 0.477 nan 8.360 nan 0.000 0.452 241 C N 0.394 119.465 119.300 -0.381 0.000 2.413 241 C HA -0.129 4.332 4.460 0.001 0.000 0.278 241 C C 2.918 177.696 174.990 -0.353 0.000 1.224 241 C CA 1.608 60.239 59.018 -0.646 0.000 1.732 241 C CB -1.241 26.381 27.740 -0.197 0.000 2.050 241 C HN 0.597 nan 8.230 nan 0.000 0.463 242 A N 0.190 122.935 122.820 -0.125 0.000 1.903 242 A HA -0.205 4.115 4.320 0.001 0.000 0.219 242 A C 2.129 179.624 177.584 -0.147 0.000 1.191 242 A CA 2.241 54.258 52.037 -0.033 0.000 0.638 242 A CB -1.023 18.073 19.000 0.161 0.000 0.823 242 A HN 0.709 nan 8.150 nan 0.000 0.451 243 L N -0.165 120.859 121.223 -0.333 0.000 2.012 243 L HA -0.162 4.178 4.340 0.001 0.000 0.210 243 L C 2.248 178.843 176.870 -0.459 0.000 1.073 243 L CA 2.447 56.929 54.840 -0.596 0.000 0.748 243 L CB -0.743 40.862 42.059 -0.756 0.000 0.891 243 L HN 0.395 nan 8.230 nan 0.000 0.431 244 E N -0.145 119.801 120.200 -0.424 0.000 2.160 244 E HA -0.230 4.121 4.350 0.001 0.000 0.195 244 E C 2.301 178.729 176.600 -0.288 0.000 0.991 244 E CA 1.783 57.957 56.400 -0.376 0.000 0.810 244 E CB -0.376 29.067 29.700 -0.429 0.000 0.742 244 E HN 0.617 nan 8.360 nan 0.000 0.466 245 I N 0.403 120.825 120.570 -0.247 0.000 2.353 245 I HA -0.205 3.966 4.170 0.001 0.000 0.248 245 I C 2.331 178.357 176.117 -0.150 0.000 1.119 245 I CA 0.666 61.867 61.300 -0.164 0.000 1.417 245 I CB -0.143 37.787 38.000 -0.117 0.000 1.078 245 I HN 0.013 nan 8.210 nan 0.000 0.421 246 I N 0.549 121.012 120.570 -0.179 0.000 2.233 246 I HA -0.252 3.919 4.170 0.001 0.000 0.243 246 I C 2.475 178.485 176.117 -0.179 0.000 1.093 246 I CA 1.295 62.515 61.300 -0.133 0.000 1.380 246 I CB -0.369 37.572 38.000 -0.099 0.000 1.067 246 I HN 0.097 nan 8.210 nan 0.000 0.413 247 K N 0.919 121.057 120.400 -0.436 0.000 2.015 247 K HA -0.221 4.100 4.320 0.001 0.000 0.216 247 K C 2.174 178.666 176.600 -0.180 0.000 1.052 247 K CA 1.923 57.867 56.287 -0.572 0.000 0.937 247 K CB -0.877 31.151 32.500 -0.786 0.000 0.719 247 K HN 0.474 nan 8.250 nan 0.000 0.446 248 G N 0.620 109.325 108.800 -0.159 0.000 2.476 248 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 248 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 248 G C 1.594 176.473 174.900 -0.035 0.000 1.164 248 G CA 1.283 46.338 45.100 -0.075 0.000 0.768 248 G HN 0.466 nan 8.290 nan 0.000 0.560 249 G N 0.888 109.663 108.800 -0.041 0.000 2.402 249 G HA2 0.087 4.048 3.960 0.001 0.000 0.216 249 G HA3 0.087 4.048 3.960 0.001 0.000 0.216 249 G C 2.051 176.965 174.900 0.024 0.000 1.162 249 G CA 1.469 46.562 45.100 -0.013 0.000 0.777 249 G HN 0.676 nan 8.290 nan 0.000 0.539 250 A N 0.504 123.357 122.820 0.055 0.000 1.930 250 A HA 0.165 4.486 4.320 0.001 0.000 0.217 250 A C 2.259 179.902 177.584 0.099 0.000 1.175 250 A CA 0.923 53.025 52.037 0.108 0.000 0.627 250 A CB -0.317 18.821 19.000 0.230 0.000 0.815 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 L N -1.683 119.596 121.223 0.094 0.000 2.599 251 L HA 0.060 4.401 4.340 0.001 0.000 0.230 251 L C 0.498 177.395 176.870 0.045 0.000 1.141 251 L CA 0.168 55.054 54.840 0.076 0.000 0.877 251 L CB -0.229 41.876 42.059 0.076 0.000 1.009 251 L HN 0.417 nan 8.230 nan 0.000 0.447 252 R N 0.120 120.642 120.500 0.037 0.000 3.531 252 R HA -0.179 4.162 4.340 0.001 0.000 0.280 252 R C -0.019 176.297 176.300 0.026 0.000 1.130 252 R CA 0.309 56.427 56.100 0.030 0.000 0.757 252 R CB -1.946 28.374 30.300 0.033 0.000 1.218 252 R HN 0.496 nan 8.270 nan 0.000 0.454 253 Q N 0.243 120.054 119.800 0.018 0.000 2.354 253 Q HA 0.085 4.426 4.340 0.001 0.000 0.244 253 Q C 0.983 176.991 176.000 0.013 0.000 0.969 253 Q CA -0.188 55.625 55.803 0.017 0.000 0.885 253 Q CB 0.738 29.485 28.738 0.015 0.000 1.241 253 Q HN 0.230 nan 8.270 nan 0.000 0.461 254 E N 0.889 121.102 120.200 0.022 0.000 2.208 254 E HA -0.082 4.268 4.350 0.001 0.000 0.193 254 E C -0.356 176.245 176.600 0.002 0.000 0.988 254 E CA 0.885 57.298 56.400 0.021 0.000 0.828 254 E CB 0.417 30.137 29.700 0.034 0.000 0.763 254 E HN 0.471 nan 8.360 nan 0.000 0.478 255 E N -0.435 119.766 120.200 0.001 0.000 2.392 255 E HA 0.383 4.733 4.350 0.001 0.000 0.279 255 E C -1.529 175.026 176.600 -0.075 0.000 0.964 255 E CA -0.515 55.843 56.400 -0.070 0.000 0.777 255 E CB 2.943 32.621 29.700 -0.036 0.000 1.249 255 E HN -0.198 nan 8.360 nan 0.000 0.449 256 V N 2.032 121.811 119.914 -0.225 0.000 2.638 256 V HA 0.408 4.529 4.120 0.001 0.000 0.306 256 V C -1.539 174.381 176.094 -0.289 0.000 1.052 256 V CA -0.800 61.423 62.300 -0.128 0.000 0.885 256 V CB 1.115 32.884 31.823 -0.090 0.000 0.999 256 V HN 0.558 nan 8.190 nan 0.000 0.424 257 Y N 3.859 124.196 120.300 0.061 0.000 2.364 257 Y HA 0.691 5.242 4.550 0.002 0.000 0.340 257 Y C -0.650 175.346 175.900 0.160 0.000 0.975 257 Y CA -0.743 57.409 58.100 0.086 0.000 1.089 257 Y CB 1.891 40.382 38.460 0.052 0.000 1.192 257 Y HN 0.667 nan 8.280 nan 0.000 0.454 258 Y N 2.321 122.696 120.300 0.126 0.000 2.401 258 Y HA 0.538 5.089 4.550 0.001 0.000 0.330 258 Y C -1.651 174.299 175.900 0.084 0.000 1.071 258 Y CA -0.811 57.337 58.100 0.081 0.000 1.049 258 Y CB 1.772 40.252 38.460 0.032 0.000 1.239 258 Y HN 0.772 nan 8.280 nan 0.000 0.437 259 D N 1.408 121.470 120.400 -0.563 0.000 2.663 259 D HA 0.292 4.933 4.640 0.001 0.000 0.233 259 D C -0.226 175.816 176.300 -0.430 0.000 1.240 259 D CA -0.263 53.502 54.000 -0.390 0.000 0.774 259 D CB 1.918 42.662 40.800 -0.095 0.000 1.443 259 D HN 0.373 nan 8.370 nan 0.000 0.441 260 S N 0.016 115.556 115.700 -0.266 0.000 2.442 260 S HA -0.001 4.470 4.470 0.001 0.000 0.236 260 S C 0.968 175.527 174.600 -0.068 0.000 1.007 260 S CA 0.352 58.457 58.200 -0.158 0.000 0.965 260 S CB -0.110 63.044 63.200 -0.076 0.000 0.773 260 S HN 0.370 nan 8.310 nan 0.000 0.504 261 S N 0.324 116.006 115.700 -0.029 0.000 2.456 261 S HA 0.483 4.953 4.470 0.001 0.000 0.316 261 S C 0.647 175.301 174.600 0.091 0.000 1.089 261 S CA -0.771 57.471 58.200 0.070 0.000 1.101 261 S CB 0.764 64.025 63.200 0.101 0.000 0.995 261 S HN 0.301 nan 8.310 nan 0.000 0.468 262 L N 4.073 125.359 121.223 0.105 0.000 2.191 262 L HA -0.049 4.292 4.340 0.001 0.000 0.212 262 L C 1.415 178.308 176.870 0.038 0.000 1.103 262 L CA 1.156 56.017 54.840 0.034 0.000 0.769 262 L CB -0.222 41.822 42.059 -0.027 0.000 0.908 262 L HN 0.771 nan 8.230 nan 0.000 0.438 263 W N -0.057 121.229 121.300 -0.023 0.000 2.318 263 W HA -0.223 4.437 4.660 0.000 0.000 0.313 263 W C 2.670 179.179 176.519 -0.017 0.000 1.221 263 W CA 1.741 59.075 57.345 -0.018 0.000 1.266 263 W CB -1.124 28.329 29.460 -0.011 0.000 1.150 263 W HN 0.023 nan 8.180 nan 0.000 0.496 264 T N -0.633 114.052 114.554 0.219 0.000 2.668 264 T HA -0.258 4.093 4.350 0.001 0.000 0.262 264 T C 1.915 176.658 174.700 0.073 0.000 1.045 264 T CA 2.696 64.876 62.100 0.133 0.000 1.152 264 T CB -1.178 67.756 68.868 0.110 0.000 0.864 264 T HN 0.325 nan 8.240 nan 0.000 0.419 265 T N 2.085 116.669 114.554 0.050 0.000 2.665 265 T HA -0.105 4.246 4.350 0.001 0.000 0.268 265 T C 2.002 176.648 174.700 -0.088 0.000 1.035 265 T CA 1.189 63.303 62.100 0.023 0.000 1.151 265 T CB -0.751 68.142 68.868 0.041 0.000 0.862 265 T HN 0.286 nan 8.240 nan 0.000 0.438 266 L N -0.174 121.000 121.223 -0.082 0.000 2.156 266 L HA 0.165 4.505 4.340 0.001 0.000 0.208 266 L C 2.787 179.578 176.870 -0.131 0.000 1.095 266 L CA 0.943 55.703 54.840 -0.133 0.000 0.770 266 L CB -0.403 41.570 42.059 -0.143 0.000 0.914 266 L HN 0.333 nan 8.230 nan 0.000 0.439 267 L N -0.738 120.444 121.223 -0.068 0.000 2.307 267 L HA -0.072 4.268 4.340 0.001 0.000 0.211 267 L C 2.275 179.120 176.870 -0.042 0.000 1.099 267 L CA 0.648 55.467 54.840 -0.035 0.000 0.816 267 L CB 0.119 42.204 42.059 0.044 0.000 0.952 267 L HN 0.209 nan 8.230 nan 0.000 0.455 268 I N -0.530 120.009 120.570 -0.052 0.000 3.251 268 I HA -0.067 4.104 4.170 0.001 0.000 0.277 268 I C 1.408 177.462 176.117 -0.105 0.000 1.268 268 I CA 0.170 61.458 61.300 -0.020 0.000 1.449 268 I CB 0.088 38.139 38.000 0.085 0.000 1.083 268 I HN 0.092 nan 8.210 nan 0.000 0.464 269 R N 1.430 121.757 120.500 -0.289 0.000 2.734 269 R HA 0.016 4.357 4.340 0.001 0.000 0.266 269 R C 0.053 176.278 176.300 -0.125 0.000 1.044 269 R CA 0.271 56.172 56.100 -0.332 0.000 1.128 269 R CB 0.155 30.198 30.300 -0.428 0.000 1.010 269 R HN 0.280 nan 8.270 nan 0.000 0.461 270 N N 3.260 121.922 118.700 -0.063 0.000 2.623 270 N HA 0.185 4.925 4.740 0.001 0.000 0.256 270 N C -1.877 173.622 175.510 -0.018 0.000 1.045 270 N CA -1.614 51.422 53.050 -0.024 0.000 0.863 270 N CB 1.211 39.702 38.487 0.006 0.000 1.182 270 N HN 0.318 nan 8.380 nan 0.000 0.523 271 P HA -0.126 nan 4.420 nan 0.000 0.214 271 P C 1.208 178.499 177.300 -0.015 0.000 1.162 271 P CA 1.055 64.140 63.100 -0.025 0.000 0.879 271 P CB 0.243 31.924 31.700 -0.032 0.000 0.786 272 S N 0.653 116.345 115.700 -0.013 0.000 2.401 272 S HA -0.271 4.200 4.470 0.001 0.000 0.236 272 S C 2.143 176.736 174.600 -0.011 0.000 1.058 272 S CA 2.082 60.275 58.200 -0.012 0.000 1.151 272 S CB -1.059 62.139 63.200 -0.003 0.000 1.049 272 S HN 0.254 nan 8.310 nan 0.000 0.432 273 R N 2.019 122.521 120.500 0.004 0.000 2.096 273 R HA -0.207 4.133 4.340 0.001 0.000 0.240 273 R C 2.340 178.649 176.300 0.015 0.000 1.139 273 R CA 2.045 58.154 56.100 0.015 0.000 0.952 273 R CB -0.354 29.962 30.300 0.027 0.000 0.854 273 R HN 0.619 nan 8.270 nan 0.000 0.436 274 K N -0.376 120.034 120.400 0.017 0.000 2.148 274 K HA -0.125 4.195 4.320 0.001 0.000 0.204 274 K C 1.951 178.574 176.600 0.039 0.000 1.050 274 K CA 1.447 57.751 56.287 0.028 0.000 0.942 274 K CB -0.274 32.236 32.500 0.018 0.000 0.724 274 K HN 0.157 nan 8.250 nan 0.000 0.446 275 I N 1.800 122.379 120.570 0.015 0.000 2.202 275 I HA -0.222 3.948 4.170 0.001 0.000 0.242 275 I C 2.183 178.268 176.117 -0.053 0.000 1.091 275 I CA 1.071 62.386 61.300 0.024 0.000 1.368 275 I CB -0.211 37.786 38.000 -0.004 0.000 1.058 275 I HN 0.055 nan 8.210 nan 0.000 0.410 276 L N -0.125 121.011 121.223 -0.145 0.000 2.046 276 L HA -0.222 4.119 4.340 0.001 0.000 0.208 276 L C 2.376 179.011 176.870 -0.392 0.000 1.077 276 L CA 1.691 56.286 54.840 -0.408 0.000 0.747 276 L CB -0.781 41.101 42.059 -0.295 0.000 0.896 276 L HN 0.242 nan 8.230 nan 0.000 0.432 277 E N -1.008 119.149 120.200 -0.071 0.000 2.085 277 E HA -0.260 4.090 4.350 0.001 0.000 0.194 277 E C 2.053 178.705 176.600 0.087 0.000 0.994 277 E CA 1.454 57.891 56.400 0.061 0.000 0.801 277 E CB -0.228 29.525 29.700 0.089 0.000 0.743 277 E HN 0.403 nan 8.360 nan 0.000 0.453 278 F N 1.404 121.318 119.950 -0.060 0.000 2.084 278 F HA -0.114 4.413 4.527 0.000 0.000 0.296 278 F C 1.877 177.648 175.800 -0.048 0.000 1.111 278 F CA 1.173 59.151 58.000 -0.038 0.000 1.224 278 F CB -0.349 38.628 39.000 -0.038 0.000 0.991 278 F HN -0.098 nan 8.300 nan 0.000 0.471 279 L N -0.793 120.213 121.223 -0.362 0.000 2.043 279 L HA -0.308 4.033 4.340 0.001 0.000 0.212 279 L C 2.472 179.186 176.870 -0.260 0.000 1.075 279 L CA 1.813 56.385 54.840 -0.445 0.000 0.752 279 L CB -1.137 40.709 42.059 -0.356 0.000 0.891 279 L HN 0.245 nan 8.230 nan 0.000 0.432 280 Y N 0.119 120.336 120.300 -0.139 0.000 2.439 280 Y HA -0.107 4.443 4.550 0.001 0.000 0.292 280 Y C 2.249 178.087 175.900 -0.103 0.000 1.130 280 Y CA -0.127 57.916 58.100 -0.095 0.000 1.254 280 Y CB -0.076 38.357 38.460 -0.045 0.000 1.000 280 Y HN 0.283 nan 8.280 nan 0.000 0.554 281 S N 0.000 115.709 115.700 0.015 0.000 2.498 281 S HA 0.000 4.471 4.470 0.001 0.000 0.327 281 S CA 0.000 58.200 58.200 0.000 0.000 1.107 281 S CB 0.000 63.215 63.200 0.024 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517