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 3ot3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PFVEDWDLVQ TLGEGAXGEV QLAVNRVTEE AVAVKIVDMX XXXXXXENIK DATA SEQUENCE KEICINKMLN HENVVKFYGH RREGNIQYLF LEYCSGGELF DRIEPDIGMP DATA SEQUENCE EPDAQRFFHQ LMAGVVYLHG IGITHRDIKP ENLLLDERDN LKISDFGLAT DATA SEQUENCE VFRYNNRERL LNKMCGTLPY VAPELLKRRE FHAEPVDVWS CGIVLTAMLA DATA SEQUENCE GELPWDQPSD SCQEYSDWKE KKTYLNPWKK IDSAPLALLH KILVENPSAR DATA SEQUENCE ITIPDIKKDR WYNKPLKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 176.947 177.300 -0.589 0.000 1.155 4 P CA 0.000 nan 63.100 nan 0.000 0.800 4 P CB 0.000 nan 31.700 nan 0.000 0.726 5 F N -2.726 117.175 119.950 -0.082 0.000 2.055 5 F HA -0.293 4.200 4.527 -0.057 0.000 0.507 5 F C 1.823 177.526 175.800 -0.161 0.000 0.515 5 F CA 0.411 58.346 58.000 -0.108 0.000 1.887 5 F CB -1.735 37.201 39.000 -0.107 0.000 2.658 5 F HN 0.237 nan 8.300 nan 0.000 0.245 6 V N 0.770 120.679 119.914 -0.008 0.000 3.140 6 V HA -0.214 3.877 4.120 -0.049 0.000 0.269 6 V C 1.649 177.644 176.094 -0.164 0.000 1.149 6 V CA 2.266 64.494 62.300 -0.119 0.000 1.162 6 V CB -0.448 31.313 31.823 -0.103 0.000 0.756 6 V HN 0.398 nan 8.190 nan 0.000 0.523 7 E N -0.579 119.579 120.200 -0.070 0.000 2.481 7 E HA 0.074 4.394 4.350 -0.049 0.000 0.198 7 E C 0.280 176.902 176.600 0.036 0.000 1.027 7 E CA -0.151 56.267 56.400 0.029 0.000 0.900 7 E CB 0.319 30.050 29.700 0.052 0.000 0.993 7 E HN 0.505 nan 8.360 nan 0.000 0.482 8 D N 0.018 120.332 120.400 -0.142 0.000 2.264 8 D HA 0.109 4.719 4.640 -0.049 0.000 0.250 8 D C -1.103 174.971 176.300 -0.375 0.000 1.113 8 D CA -0.188 53.742 54.000 -0.115 0.000 0.871 8 D CB 0.475 41.223 40.800 -0.087 0.000 1.167 8 D HN -0.139 nan 8.370 nan 0.000 0.447 9 W N 2.055 123.301 121.300 -0.090 0.000 2.785 9 W HA 0.315 4.948 4.660 -0.045 0.000 0.333 9 W C -0.444 176.035 176.519 -0.066 0.000 1.062 9 W CA -0.813 56.480 57.345 -0.087 0.000 1.233 9 W CB 1.350 30.745 29.460 -0.107 0.000 1.413 9 W HN 0.101 nan 8.180 nan 0.000 0.489 10 D N 2.556 123.028 120.400 0.121 0.000 2.233 10 D HA 0.330 4.940 4.640 -0.049 0.000 0.240 10 D C -0.436 175.919 176.300 0.091 0.000 1.074 10 D CA -0.425 53.614 54.000 0.065 0.000 0.838 10 D CB 1.676 42.477 40.800 0.001 0.000 1.124 10 D HN 0.184 nan 8.370 nan 0.000 0.475 11 L N 2.757 124.026 121.223 0.076 0.000 2.342 11 L HA 0.082 4.392 4.340 -0.049 0.000 0.285 11 L C 1.714 178.607 176.870 0.039 0.000 1.095 11 L CA -0.455 54.427 54.840 0.069 0.000 0.843 11 L CB 0.893 42.998 42.059 0.075 0.000 1.201 11 L HN 0.314 nan 8.230 nan 0.000 0.445 12 V N 1.241 121.169 119.914 0.023 0.000 3.174 12 V HA 0.115 4.205 4.120 -0.049 0.000 0.254 12 V C 0.338 176.437 176.094 0.008 0.000 1.120 12 V CA 0.616 62.921 62.300 0.007 0.000 1.114 12 V CB -0.220 31.599 31.823 -0.007 0.000 0.756 12 V HN 0.968 nan 8.190 nan 0.000 0.467 13 Q N -1.435 118.372 119.800 0.011 0.000 2.721 13 Q HA 0.370 4.680 4.340 -0.049 0.000 0.282 13 Q C -1.275 174.741 176.000 0.027 0.000 0.932 13 Q CA -0.555 55.259 55.803 0.019 0.000 0.816 13 Q CB 0.750 29.499 28.738 0.019 0.000 1.506 13 Q HN 0.077 nan 8.270 nan 0.000 0.399 14 T N 2.389 116.963 114.554 0.032 0.000 2.780 14 T HA 0.332 4.653 4.350 -0.049 0.000 0.294 14 T C 0.746 175.473 174.700 0.045 0.000 0.949 14 T CA -0.405 61.718 62.100 0.037 0.000 1.074 14 T CB 0.425 69.311 68.868 0.031 0.000 0.910 14 T HN 0.538 nan 8.240 nan 0.000 0.501 15 L N 2.275 123.532 121.223 0.057 0.000 2.307 15 L HA 0.363 4.674 4.340 -0.049 0.000 0.211 15 L C 1.426 178.328 176.870 0.052 0.000 1.099 15 L CA 0.194 55.080 54.840 0.076 0.000 0.816 15 L CB -0.137 41.992 42.059 0.116 0.000 0.952 15 L HN 0.873 nan 8.230 nan 0.000 0.455 16 G N -0.709 108.112 108.800 0.035 0.000 2.327 16 G HA2 0.212 4.143 3.960 -0.049 0.000 0.291 16 G HA3 0.212 4.143 3.960 -0.049 0.000 0.291 16 G C -1.773 173.130 174.900 0.006 0.000 1.290 16 G CA -0.712 44.397 45.100 0.014 0.000 0.857 16 G HN -0.063 nan 8.290 nan 0.000 0.520 17 E N -1.674 118.520 120.200 -0.009 0.000 2.359 17 E HA 0.699 5.019 4.350 -0.049 0.000 0.266 17 E C 0.004 176.589 176.600 -0.026 0.000 0.920 17 E CA -0.302 56.090 56.400 -0.015 0.000 0.788 17 E CB 2.458 32.149 29.700 -0.016 0.000 1.279 17 E HN 0.966 nan 8.360 nan 0.000 0.438 18 G N -0.182 108.601 108.800 -0.028 0.000 2.725 18 G HA2 0.848 4.779 3.960 -0.049 0.000 0.288 18 G HA3 0.848 4.779 3.960 -0.049 0.000 0.288 18 G C -1.522 173.357 174.900 -0.036 0.000 1.399 18 G CA -0.087 44.992 45.100 -0.036 0.000 0.859 18 G HN 0.642 nan 8.290 nan 0.000 0.479 22 E N -1.372 118.811 120.200 -0.028 0.000 2.416 22 E HA 0.678 4.999 4.350 -0.049 0.000 0.273 22 E C -1.810 174.793 176.600 0.005 0.000 0.935 22 E CA -0.880 55.515 56.400 -0.007 0.000 0.784 22 E CB 2.448 32.150 29.700 0.003 0.000 1.301 22 E HN 0.470 nan 8.360 nan 0.000 0.454 23 V N 1.553 121.481 119.914 0.024 0.000 2.444 23 V HA 0.322 4.413 4.120 -0.049 0.000 0.294 23 V C -0.509 175.621 176.094 0.060 0.000 1.022 23 V CA -0.632 61.696 62.300 0.047 0.000 0.850 23 V CB 1.375 33.232 31.823 0.056 0.000 0.992 23 V HN 0.626 nan 8.190 nan 0.000 0.426 24 Q N 2.667 122.510 119.800 0.073 0.000 2.348 24 Q HA 0.624 4.934 4.340 -0.049 0.000 0.271 24 Q C -1.196 174.834 176.000 0.050 0.000 1.067 24 Q CA -1.087 54.755 55.803 0.065 0.000 0.839 24 Q CB 2.995 31.779 28.738 0.077 0.000 1.354 24 Q HN 0.583 nan 8.270 nan 0.000 0.447 25 L N 1.428 122.652 121.223 0.001 0.000 2.276 25 L HA 0.646 4.957 4.340 -0.049 0.000 0.286 25 L C -1.252 175.593 176.870 -0.042 0.000 1.061 25 L CA 0.096 54.873 54.840 -0.106 0.000 0.807 25 L CB 0.785 42.707 42.059 -0.228 0.000 1.177 25 L HN 0.688 nan 8.230 nan 0.000 0.429 26 A N 5.007 127.826 122.820 -0.001 0.000 2.350 26 A HA 0.830 5.121 4.320 -0.049 0.000 0.324 26 A C -1.285 176.431 177.584 0.220 0.000 1.118 26 A CA -0.580 51.537 52.037 0.133 0.000 0.783 26 A CB 1.622 20.730 19.000 0.180 0.000 1.236 26 A HN 0.535 nan 8.150 nan 0.000 0.457 27 V N 2.899 122.940 119.914 0.211 0.000 2.540 27 V HA 0.298 4.388 4.120 -0.049 0.000 0.302 27 V C 0.136 176.191 176.094 -0.064 0.000 1.035 27 V CA -1.054 61.310 62.300 0.107 0.000 0.873 27 V CB 1.817 33.639 31.823 -0.001 0.000 0.992 27 V HN 0.957 nan 8.190 nan 0.000 0.428 28 N N 3.725 122.175 118.700 -0.417 0.000 2.468 28 N HA 0.056 4.766 4.740 -0.049 0.000 0.265 28 N C 1.385 176.605 175.510 -0.483 0.000 1.199 28 N CA -0.087 52.382 53.050 -0.969 0.000 0.928 28 N CB 0.962 38.729 38.487 -1.200 0.000 1.059 28 N HN 0.784 nan 8.380 nan 0.000 0.467 29 R N 3.330 123.571 120.500 -0.432 0.000 2.127 29 R HA -0.110 4.201 4.340 -0.049 0.000 0.238 29 R C 0.772 176.947 176.300 -0.208 0.000 1.134 29 R CA 1.607 57.551 56.100 -0.260 0.000 0.975 29 R CB 0.045 30.203 30.300 -0.238 0.000 0.865 29 R HN 0.459 nan 8.270 nan 0.000 0.447 30 V N 0.158 119.936 119.914 -0.228 0.000 2.403 30 V HA -0.109 3.982 4.120 -0.049 0.000 0.239 30 V C 2.418 178.425 176.094 -0.145 0.000 1.041 30 V CA 1.884 64.100 62.300 -0.140 0.000 1.051 30 V CB 0.039 31.805 31.823 -0.096 0.000 0.704 30 V HN 0.654 nan 8.190 nan 0.000 0.472 31 T N -2.995 111.438 114.554 -0.202 0.000 3.067 31 T HA 0.013 4.334 4.350 -0.049 0.000 0.257 31 T C 0.929 175.551 174.700 -0.131 0.000 1.105 31 T CA 0.934 62.942 62.100 -0.154 0.000 1.104 31 T CB -0.087 68.683 68.868 -0.163 0.000 0.925 31 T HN 0.572 nan 8.240 nan 0.000 0.498 32 E N 0.258 120.357 120.200 -0.168 0.000 3.628 32 E HA -0.157 4.163 4.350 -0.049 0.000 0.309 32 E C -0.486 176.076 176.600 -0.064 0.000 0.839 32 E CA 0.547 56.882 56.400 -0.109 0.000 1.123 32 E CB -1.638 28.024 29.700 -0.063 0.000 1.568 32 E HN 0.751 nan 8.360 nan 0.000 0.440 33 E N 0.174 120.321 120.200 -0.088 0.000 2.392 33 E HA 0.328 4.648 4.350 -0.049 0.000 0.264 33 E C -0.055 176.623 176.600 0.131 0.000 1.024 33 E CA 0.466 56.878 56.400 0.021 0.000 0.903 33 E CB 0.798 30.508 29.700 0.017 0.000 0.963 33 E HN 0.278 nan 8.360 nan 0.000 0.432 34 A N 2.315 125.247 122.820 0.187 0.000 2.324 34 A HA 0.624 4.914 4.320 -0.049 0.000 0.330 34 A C -0.707 177.035 177.584 0.263 0.000 1.165 34 A CA -0.663 51.486 52.037 0.186 0.000 0.813 34 A CB 0.983 20.026 19.000 0.072 0.000 1.197 34 A HN 0.413 nan 8.150 nan 0.000 0.484 35 V N -0.932 119.102 119.914 0.199 0.000 2.932 35 V HA 0.871 4.961 4.120 -0.049 0.000 0.307 35 V C -0.040 176.143 176.094 0.149 0.000 1.147 35 V CA -0.466 61.967 62.300 0.222 0.000 0.951 35 V CB 1.037 32.907 31.823 0.078 0.000 1.031 35 V HN 1.818 nan 8.190 nan 0.000 0.426 36 A N 3.450 126.417 122.820 0.245 0.000 2.363 36 A HA 0.772 5.062 4.320 -0.049 0.000 0.270 36 A C -0.194 177.493 177.584 0.172 0.000 1.121 36 A CA -0.419 51.737 52.037 0.197 0.000 0.800 36 A CB 0.860 20.011 19.000 0.252 0.000 1.052 36 A HN 1.600 nan 8.150 nan 0.000 0.493 37 V N 3.433 123.434 119.914 0.145 0.000 2.350 37 V HA 0.289 4.379 4.120 -0.049 0.000 0.285 37 V C 0.177 176.334 176.094 0.105 0.000 1.014 37 V CA -0.651 61.748 62.300 0.164 0.000 0.831 37 V CB 1.243 33.200 31.823 0.223 0.000 1.000 37 V HN 0.929 nan 8.190 nan 0.000 0.433 38 K N 5.368 125.801 120.400 0.056 0.000 2.285 38 K HA 0.555 4.845 4.320 -0.049 0.000 0.286 38 K C -0.870 175.688 176.600 -0.069 0.000 1.072 38 K CA -0.332 55.958 56.287 0.005 0.000 0.913 38 K CB 0.534 33.037 32.500 0.004 0.000 1.067 38 K HN 0.642 nan 8.250 nan 0.000 0.479 39 I N 5.367 125.882 120.570 -0.093 0.000 2.330 39 I HA 0.201 4.341 4.170 -0.049 0.000 0.289 39 I C -0.826 175.167 176.117 -0.206 0.000 1.001 39 I CA -0.937 60.221 61.300 -0.235 0.000 1.193 39 I CB 1.638 39.530 38.000 -0.181 0.000 1.345 39 I HN 0.245 nan 8.210 nan 0.000 0.461 40 V N 4.371 124.132 119.914 -0.255 0.000 2.495 40 V HA 0.276 4.366 4.120 -0.049 0.000 0.298 40 V C -0.411 175.581 176.094 -0.170 0.000 1.031 40 V CA -0.695 61.504 62.300 -0.168 0.000 0.871 40 V CB 2.014 33.760 31.823 -0.129 0.000 0.988 40 V HN 0.630 nan 8.190 nan 0.000 0.432 41 D N 4.837 125.170 120.400 -0.112 0.000 2.411 41 D HA 0.677 5.288 4.640 -0.049 0.000 0.225 41 D C -0.113 176.150 176.300 -0.061 0.000 1.156 41 D CA 0.400 54.350 54.000 -0.083 0.000 0.874 41 D CB 0.887 41.653 40.800 -0.056 0.000 1.034 41 D HN 0.869 nan 8.370 nan 0.000 0.502 51 N N 1.513 120.182 118.700 -0.052 0.000 2.142 51 N HA -0.111 4.600 4.740 -0.049 0.000 0.186 51 N C 1.721 177.188 175.510 -0.072 0.000 1.023 51 N CA 1.044 54.060 53.050 -0.057 0.000 0.852 51 N CB -0.098 38.358 38.487 -0.052 0.000 0.998 51 N HN 0.182 nan 8.380 nan 0.000 0.424 52 I N 1.802 122.327 120.570 -0.075 0.000 2.394 52 I HA -0.169 3.972 4.170 -0.049 0.000 0.251 52 I C 2.084 178.127 176.117 -0.124 0.000 1.136 52 I CA 1.122 62.364 61.300 -0.095 0.000 1.425 52 I CB -0.587 37.361 38.000 -0.087 0.000 1.079 52 I HN 0.032 nan 8.210 nan 0.000 0.425 53 K N 0.922 121.260 120.400 -0.104 0.000 2.057 53 K HA -0.234 4.056 4.320 -0.049 0.000 0.207 53 K C 2.286 178.806 176.600 -0.134 0.000 1.049 53 K CA 1.873 58.089 56.287 -0.117 0.000 0.931 53 K CB -0.349 32.105 32.500 -0.077 0.000 0.714 53 K HN 0.230 nan 8.250 nan 0.000 0.440 54 K N 0.583 120.919 120.400 -0.108 0.000 2.057 54 K HA -0.204 4.086 4.320 -0.049 0.000 0.206 54 K C 2.133 178.657 176.600 -0.126 0.000 1.050 54 K CA 1.791 58.017 56.287 -0.102 0.000 0.935 54 K CB -0.094 32.362 32.500 -0.074 0.000 0.715 54 K HN 0.361 nan 8.250 nan 0.000 0.439 55 E N 0.556 120.679 120.200 -0.130 0.000 2.077 55 E HA -0.193 4.128 4.350 -0.049 0.000 0.193 55 E C 1.923 178.351 176.600 -0.286 0.000 0.989 55 E CA 1.278 57.593 56.400 -0.142 0.000 0.800 55 E CB -0.041 29.595 29.700 -0.107 0.000 0.746 55 E HN 0.365 nan 8.360 nan 0.000 0.452 56 I N 0.593 120.951 120.570 -0.355 0.000 2.252 56 I HA -0.282 3.859 4.170 -0.049 0.000 0.245 56 I C 2.836 178.652 176.117 -0.502 0.000 1.102 56 I CA 0.711 61.657 61.300 -0.590 0.000 1.385 56 I CB -0.374 37.294 38.000 -0.553 0.000 1.064 56 I HN 0.408 nan 8.210 nan 0.000 0.414 57 C N 1.411 120.536 119.300 -0.292 0.000 2.413 57 C HA -0.172 4.258 4.460 -0.049 0.000 0.276 57 C C 2.715 177.592 174.990 -0.188 0.000 1.248 57 C CA 0.932 59.837 59.018 -0.189 0.000 1.742 57 C CB -0.864 26.802 27.740 -0.124 0.000 2.017 57 C HN 0.420 nan 8.230 nan 0.000 0.481 58 I N 1.014 121.463 120.570 -0.202 0.000 2.286 58 I HA -0.142 3.999 4.170 -0.049 0.000 0.245 58 I C 2.479 178.413 176.117 -0.305 0.000 1.104 58 I CA 1.399 62.585 61.300 -0.190 0.000 1.397 58 I CB -0.699 37.232 38.000 -0.116 0.000 1.072 58 I HN 0.467 nan 8.210 nan 0.000 0.417 59 N N 1.202 119.641 118.700 -0.435 0.000 2.149 59 N HA -0.212 4.498 4.740 -0.049 0.000 0.188 59 N C 1.681 176.989 175.510 -0.336 0.000 1.019 59 N CA 1.378 54.102 53.050 -0.543 0.000 0.857 59 N CB -0.085 37.814 38.487 -0.979 0.000 0.997 59 N HN 0.382 nan 8.380 nan 0.000 0.426 60 K N 0.266 120.496 120.400 -0.284 0.000 2.360 60 K HA 0.010 4.301 4.320 -0.049 0.000 0.201 60 K C 1.811 178.424 176.600 0.021 0.000 1.046 60 K CA 0.783 57.072 56.287 0.003 0.000 0.945 60 K CB 0.032 32.553 32.500 0.035 0.000 0.750 60 K HN 0.239 nan 8.250 nan 0.000 0.464 61 M N 0.540 120.113 119.600 -0.045 0.000 2.514 61 M HA 0.048 4.499 4.480 -0.049 0.000 0.258 61 M C 0.006 176.335 176.300 0.049 0.000 1.119 61 M CA 0.471 55.768 55.300 -0.004 0.000 1.111 61 M CB 0.154 32.729 32.600 -0.042 0.000 1.390 61 M HN -0.032 nan 8.290 nan 0.000 0.475 62 L N 1.609 122.836 121.223 0.007 0.000 2.313 62 L HA 0.254 4.564 4.340 -0.049 0.000 0.282 62 L C -0.071 176.852 176.870 0.088 0.000 1.092 62 L CA -0.311 54.573 54.840 0.073 0.000 0.831 62 L CB -0.034 41.953 42.059 -0.120 0.000 1.159 62 L HN 0.110 nan 8.230 nan 0.000 0.442 63 N N 2.671 121.432 118.700 0.102 0.000 2.710 63 N HA 0.238 4.948 4.740 -0.049 0.000 0.244 63 N C -1.390 173.957 175.510 -0.271 0.000 1.321 63 N CA -0.343 52.692 53.050 -0.025 0.000 0.758 63 N CB 0.485 39.006 38.487 0.056 0.000 1.284 63 N HN 0.612 nan 8.380 nan 0.000 0.530 64 H N 1.353 120.159 119.070 -0.439 0.000 3.038 64 H HA 0.162 4.688 4.556 -0.050 0.000 0.362 64 H C 0.391 175.579 175.328 -0.234 0.000 1.167 64 H CA -0.353 55.375 56.048 -0.532 0.000 1.197 64 H CB 1.789 30.890 29.762 -1.101 0.000 1.840 64 H HN 0.463 nan 8.280 nan 0.000 0.540 65 E N 2.624 122.458 120.200 -0.609 0.000 2.265 65 E HA -0.165 4.155 4.350 -0.049 0.000 0.196 65 E C -0.209 176.360 176.600 -0.053 0.000 0.996 65 E CA 1.285 57.514 56.400 -0.284 0.000 0.832 65 E CB -0.064 29.452 29.700 -0.307 0.000 0.756 65 E HN 0.508 nan 8.360 nan 0.000 0.491 66 N N 0.150 118.970 118.700 0.200 0.000 2.273 66 N HA 0.168 4.878 4.740 -0.049 0.000 0.231 66 N C -1.198 174.433 175.510 0.202 0.000 1.134 66 N CA -0.153 53.034 53.050 0.228 0.000 0.856 66 N CB 1.504 40.148 38.487 0.262 0.000 1.068 66 N HN -0.108 nan 8.380 nan 0.000 0.510 67 V N 0.939 120.963 119.914 0.183 0.000 2.638 67 V HA 0.273 4.363 4.120 -0.049 0.000 0.306 67 V C 0.217 176.393 176.094 0.137 0.000 1.052 67 V CA -1.043 61.372 62.300 0.192 0.000 0.885 67 V CB 2.257 34.198 31.823 0.197 0.000 0.999 67 V HN -0.182 nan 8.190 nan 0.000 0.424 68 V N 4.355 124.378 119.914 0.182 0.000 2.584 68 V HA -0.003 4.088 4.120 -0.049 0.000 0.303 68 V C 0.603 176.729 176.094 0.053 0.000 1.035 68 V CA 0.327 62.700 62.300 0.121 0.000 1.172 68 V CB 0.539 32.463 31.823 0.167 0.000 0.896 68 V HN 0.904 nan 8.190 nan 0.000 0.486 69 K N 4.718 125.092 120.400 -0.044 0.000 2.237 69 K HA 0.310 4.600 4.320 -0.049 0.000 0.270 69 K C -0.763 175.672 176.600 -0.275 0.000 1.015 69 K CA -0.426 55.779 56.287 -0.138 0.000 0.949 69 K CB 0.646 33.051 32.500 -0.157 0.000 0.976 69 K HN 0.457 nan 8.250 nan 0.000 0.472 70 F N 4.523 124.281 119.950 -0.320 0.000 2.427 70 F HA 0.304 4.829 4.527 -0.003 0.000 0.346 70 F C -0.654 175.042 175.800 -0.173 0.000 1.120 70 F CA -0.662 57.188 58.000 -0.250 0.000 1.033 70 F CB 0.760 39.701 39.000 -0.098 0.000 1.126 70 F HN 0.611 nan 8.300 nan 0.000 0.462 71 Y N 3.571 123.603 120.300 -0.447 0.000 2.507 71 Y HA 0.562 5.071 4.550 -0.069 0.000 0.263 71 Y C 1.270 176.899 175.900 -0.450 0.000 1.093 71 Y CA -0.152 57.759 58.100 -0.314 0.000 1.285 71 Y CB -0.029 38.350 38.460 -0.136 0.000 1.115 71 Y HN 0.734 nan 8.280 nan 0.000 0.533 72 G N -0.529 107.753 108.800 -0.863 0.000 2.362 72 G HA2 0.298 4.228 3.960 -0.049 0.000 0.288 72 G HA3 0.298 4.228 3.960 -0.049 0.000 0.288 72 G C -1.930 172.900 174.900 -0.116 0.000 1.305 72 G CA -0.733 44.143 45.100 -0.375 0.000 0.910 72 G HN 0.334 nan 8.290 nan 0.000 0.518 73 H N -0.741 118.355 119.070 0.043 0.000 2.954 73 H HA 0.743 5.312 4.556 0.021 0.000 0.361 73 H C -1.055 174.335 175.328 0.104 0.000 1.122 73 H CA -0.861 55.038 56.048 -0.248 0.000 1.217 73 H CB 1.383 31.161 29.762 0.027 0.000 1.776 73 H HN 0.674 nan 8.280 nan 0.000 0.533 74 R N 1.614 122.153 120.500 0.065 0.000 2.664 74 R HA 0.466 4.776 4.340 -0.049 0.000 0.286 74 R C -0.237 176.236 176.300 0.289 0.000 0.967 74 R CA -0.962 55.301 56.100 0.272 0.000 0.933 74 R CB 2.438 33.025 30.300 0.477 0.000 1.146 74 R HN 0.607 nan 8.270 nan 0.000 0.468 75 R N 2.361 122.993 120.500 0.220 0.000 2.415 75 R HA 0.115 4.426 4.340 -0.049 0.000 0.292 75 R C -0.936 175.485 176.300 0.201 0.000 1.295 75 R CA -0.323 55.922 56.100 0.241 0.000 1.137 75 R CB 0.883 31.285 30.300 0.170 0.000 1.135 75 R HN 0.568 nan 8.270 nan 0.000 0.560 76 E N 3.255 123.625 120.200 0.284 0.000 1.964 76 E HA 0.197 4.518 4.350 -0.049 0.000 0.264 76 E C 0.703 177.409 176.600 0.177 0.000 1.120 76 E CA 0.199 56.711 56.400 0.186 0.000 1.061 76 E CB 1.113 30.891 29.700 0.131 0.000 1.190 76 E HN 0.991 nan 8.360 nan 0.000 0.459 77 G N 3.597 112.469 108.800 0.120 0.000 2.742 77 G HA2 -0.337 3.594 3.960 -0.049 0.000 0.255 77 G HA3 -0.337 3.594 3.960 -0.049 0.000 0.255 77 G C 0.699 175.643 174.900 0.074 0.000 1.322 77 G CA 0.021 45.172 45.100 0.086 0.000 0.967 77 G HN 0.495 nan 8.290 nan 0.000 0.556 78 N N 0.466 119.201 118.700 0.057 0.000 2.353 78 N HA 0.221 4.931 4.740 -0.049 0.000 0.185 78 N C 0.371 175.881 175.510 0.000 0.000 1.098 78 N CA 0.049 53.115 53.050 0.027 0.000 0.872 78 N CB 0.311 38.807 38.487 0.015 0.000 0.970 78 N HN 0.456 nan 8.380 nan 0.000 0.467 79 I N 1.517 122.095 120.570 0.015 0.000 2.331 79 I HA 0.115 4.256 4.170 -0.049 0.000 0.292 79 I C 0.090 176.091 176.117 -0.192 0.000 0.998 79 I CA -0.421 60.804 61.300 -0.125 0.000 1.267 79 I CB 1.366 39.278 38.000 -0.147 0.000 1.386 79 I HN -0.108 nan 8.210 nan 0.000 0.476 80 Q N 5.388 125.010 119.800 -0.298 0.000 2.235 80 Q HA 0.373 4.683 4.340 -0.049 0.000 0.250 80 Q C -1.502 174.223 176.000 -0.458 0.000 0.909 80 Q CA -0.419 55.261 55.803 -0.204 0.000 0.910 80 Q CB 1.912 30.580 28.738 -0.116 0.000 1.223 80 Q HN 0.452 nan 8.270 nan 0.000 0.432 81 Y N 2.403 122.636 120.300 -0.111 0.000 2.447 81 Y HA 0.294 4.816 4.550 -0.047 0.000 0.325 81 Y C -0.463 175.017 175.900 -0.699 0.000 0.976 81 Y CA -0.651 57.286 58.100 -0.272 0.000 1.280 81 Y CB 0.979 39.364 38.460 -0.125 0.000 1.104 81 Y HN 0.367 nan 8.280 nan 0.000 0.486 82 L N 4.592 125.616 121.223 -0.331 0.000 2.265 82 L HA 0.371 4.681 4.340 -0.049 0.000 0.288 82 L C -0.909 175.790 176.870 -0.286 0.000 1.058 82 L CA -0.138 54.545 54.840 -0.262 0.000 0.809 82 L CB -0.057 42.026 42.059 0.040 0.000 1.179 82 L HN 0.345 nan 8.230 nan 0.000 0.429 83 F N 5.254 125.237 119.950 0.054 0.000 2.371 83 F HA 0.593 5.066 4.527 -0.090 0.000 0.363 83 F C -0.016 175.769 175.800 -0.024 0.000 1.122 83 F CA -0.735 57.243 58.000 -0.036 0.000 1.129 83 F CB 0.195 39.101 39.000 -0.157 0.000 1.173 83 F HN 0.168 nan 8.300 nan 0.000 0.489 84 L N 1.035 122.374 121.223 0.193 0.000 2.309 84 L HA 0.455 4.766 4.340 -0.049 0.000 0.261 84 L C 0.043 176.960 176.870 0.078 0.000 1.021 84 L CA -1.234 53.618 54.840 0.020 0.000 0.823 84 L CB 1.819 43.949 42.059 0.118 0.000 1.366 84 L HN 0.464 nan 8.230 nan 0.000 0.423 85 E N 0.932 121.068 120.200 -0.107 0.000 2.417 85 E HA -0.072 4.248 4.350 -0.049 0.000 0.261 85 E C -1.428 175.323 176.600 0.253 0.000 1.000 85 E CA -0.149 56.336 56.400 0.142 0.000 0.919 85 E CB 0.489 30.213 29.700 0.039 0.000 0.955 85 E HN 0.394 nan 8.360 nan 0.000 0.455 86 Y N 4.756 125.175 120.300 0.198 0.000 2.335 86 Y HA 0.226 4.746 4.550 -0.050 0.000 0.331 86 Y C -0.849 175.121 175.900 0.115 0.000 1.094 86 Y CA -1.199 56.988 58.100 0.145 0.000 1.253 86 Y CB 0.719 39.271 38.460 0.153 0.000 1.203 86 Y HN 0.483 nan 8.280 nan 0.000 0.508 87 C N 6.349 125.389 119.300 -0.434 0.000 2.317 87 C HA 0.182 4.612 4.460 -0.049 0.000 0.306 87 C C 1.454 176.032 174.990 -0.686 0.000 1.087 87 C CA -0.085 58.681 59.018 -0.421 0.000 1.529 87 C CB -0.939 26.712 27.740 -0.148 0.000 1.880 87 C HN 0.997 nan 8.230 nan 0.000 0.417 88 S N 1.434 116.642 115.700 -0.820 0.000 2.469 88 S HA -0.087 4.354 4.470 -0.049 0.000 0.238 88 S C 1.675 176.169 174.600 -0.178 0.000 0.998 88 S CA 1.447 59.325 58.200 -0.537 0.000 0.957 88 S CB -0.176 62.881 63.200 -0.238 0.000 0.764 88 S HN 0.893 nan 8.310 nan 0.000 0.514 89 G N 0.558 109.276 108.800 -0.137 0.000 2.813 89 G HA2 0.462 4.392 3.960 -0.049 0.000 0.209 89 G HA3 0.462 4.392 3.960 -0.049 0.000 0.209 89 G C 0.937 175.816 174.900 -0.036 0.000 1.150 89 G CA 0.120 45.191 45.100 -0.048 0.000 0.785 89 G HN 1.142 nan 8.290 nan 0.000 0.535 90 G N 0.101 108.866 108.800 -0.058 0.000 2.553 90 G HA2 -0.232 3.698 3.960 -0.049 0.000 0.242 90 G HA3 -0.232 3.698 3.960 -0.049 0.000 0.242 90 G C -0.286 174.595 174.900 -0.030 0.000 1.277 90 G CA -0.190 44.899 45.100 -0.020 0.000 0.910 90 G HN 0.481 nan 8.290 nan 0.000 0.576 91 E N -0.084 120.112 120.200 -0.006 0.000 2.301 91 E HA 0.403 4.723 4.350 -0.049 0.000 0.275 91 E C 1.379 177.959 176.600 -0.034 0.000 1.030 91 E CA -0.448 55.946 56.400 -0.011 0.000 0.852 91 E CB 1.670 31.394 29.700 0.040 0.000 1.060 91 E HN 0.529 nan 8.360 nan 0.000 0.401 92 L N 3.944 125.101 121.223 -0.110 0.000 2.127 92 L HA -0.176 4.135 4.340 -0.049 0.000 0.211 92 L C 1.742 178.559 176.870 -0.087 0.000 1.089 92 L CA 1.592 56.300 54.840 -0.220 0.000 0.757 92 L CB -0.491 41.379 42.059 -0.315 0.000 0.899 92 L HN 0.698 nan 8.230 nan 0.000 0.434 93 F N 0.710 120.585 119.950 -0.126 0.000 2.115 93 F HA -0.305 4.192 4.527 -0.049 0.000 0.300 93 F C 2.006 177.771 175.800 -0.059 0.000 1.092 93 F CA 2.204 60.157 58.000 -0.079 0.000 1.245 93 F CB -0.334 38.629 39.000 -0.061 0.000 0.995 93 F HN 0.243 nan 8.300 nan 0.000 0.481 94 D N -0.271 120.221 120.400 0.154 0.000 2.348 94 D HA -0.060 4.550 4.640 -0.049 0.000 0.216 94 D C 1.830 178.115 176.300 -0.025 0.000 0.970 94 D CA 0.483 54.530 54.000 0.079 0.000 0.889 94 D CB -0.189 40.678 40.800 0.113 0.000 0.912 94 D HN 0.313 nan 8.370 nan 0.000 0.524 95 R N 0.141 120.605 120.500 -0.060 0.000 2.317 95 R HA 0.223 4.534 4.340 -0.049 0.000 0.208 95 R C 0.551 176.811 176.300 -0.067 0.000 0.914 95 R CA -0.125 55.955 56.100 -0.033 0.000 1.060 95 R CB 0.329 30.632 30.300 0.004 0.000 1.015 95 R HN 0.224 nan 8.270 nan 0.000 0.498 96 I N 2.032 122.501 120.570 -0.169 0.000 2.297 96 I HA 0.119 4.260 4.170 -0.049 0.000 0.291 96 I C 0.479 176.470 176.117 -0.210 0.000 1.033 96 I CA -0.447 60.730 61.300 -0.205 0.000 1.253 96 I CB 1.006 38.816 38.000 -0.316 0.000 1.396 96 I HN -0.083 nan 8.210 nan 0.000 0.476 97 E N 8.882 129.002 120.200 -0.133 0.000 2.257 97 E HA 0.217 4.538 4.350 -0.049 0.000 0.278 97 E C -2.285 174.235 176.600 -0.133 0.000 1.049 97 E CA -1.805 54.528 56.400 -0.112 0.000 0.876 97 E CB 0.829 30.486 29.700 -0.071 0.000 1.035 97 E HN 0.245 nan 8.360 nan 0.000 0.419 98 P HA -0.031 nan 4.420 nan 0.000 0.262 98 P C -0.395 176.841 177.300 -0.107 0.000 1.182 98 P CA 0.717 63.741 63.100 -0.126 0.000 0.761 98 P CB 0.449 32.095 31.700 -0.090 0.000 0.795 99 D N 2.032 122.357 120.400 -0.124 0.000 2.837 99 D HA -0.176 4.434 4.640 -0.049 0.000 0.195 99 D C 0.579 176.812 176.300 -0.111 0.000 1.033 99 D CA 1.281 55.211 54.000 -0.116 0.000 1.021 99 D CB -0.973 39.774 40.800 -0.088 0.000 1.101 99 D HN 0.185 nan 8.370 nan 0.000 0.431 100 I N -1.840 118.665 120.570 -0.108 0.000 3.570 100 I HA 0.431 4.571 4.170 -0.049 0.000 0.270 100 I C 2.237 178.293 176.117 -0.102 0.000 1.162 100 I CA 1.645 62.890 61.300 -0.092 0.000 1.413 100 I CB -0.437 37.522 38.000 -0.069 0.000 1.437 100 I HN 0.366 nan 8.210 nan 0.000 0.457 101 G N 2.658 111.392 108.800 -0.110 0.000 2.826 101 G HA2 -0.182 3.748 3.960 -0.049 0.000 0.233 101 G HA3 -0.182 3.748 3.960 -0.049 0.000 0.233 101 G C -0.102 174.761 174.900 -0.062 0.000 1.296 101 G CA 0.214 45.252 45.100 -0.104 0.000 1.001 101 G HN 0.426 nan 8.290 nan 0.000 0.576 102 M N -1.811 117.770 119.600 -0.032 0.000 2.833 102 M HA 0.672 5.122 4.480 -0.049 0.000 0.270 102 M C -3.273 173.031 176.300 0.006 0.000 1.209 102 M CA -1.632 53.671 55.300 0.004 0.000 0.826 102 M CB 1.389 34.023 32.600 0.058 0.000 1.657 102 M HN 0.353 nan 8.290 nan 0.000 0.492 103 P HA 0.111 nan 4.420 nan 0.000 0.265 103 P C -0.021 177.292 177.300 0.022 0.000 1.193 103 P CA 0.225 63.328 63.100 0.005 0.000 0.765 103 P CB 0.631 32.328 31.700 -0.006 0.000 0.823 104 E N 4.579 124.804 120.200 0.041 0.000 2.114 104 E HA -0.223 4.097 4.350 -0.049 0.000 0.199 104 E C -0.804 175.858 176.600 0.103 0.000 1.008 104 E CA 1.795 58.261 56.400 0.109 0.000 0.810 104 E CB -0.990 28.799 29.700 0.149 0.000 0.739 104 E HN 0.428 nan 8.360 nan 0.000 0.456 105 P HA -0.108 nan 4.420 nan 0.000 0.217 105 P C 0.495 177.713 177.300 -0.138 0.000 1.150 105 P CA 1.329 64.389 63.100 -0.066 0.000 0.832 105 P CB 0.032 31.691 31.700 -0.068 0.000 0.787 106 D N -0.606 119.717 120.400 -0.129 0.000 2.117 106 D HA -0.092 4.519 4.640 -0.049 0.000 0.198 106 D C 2.060 178.216 176.300 -0.240 0.000 0.982 106 D CA 1.508 55.344 54.000 -0.274 0.000 0.828 106 D CB -0.894 39.810 40.800 -0.159 0.000 0.967 106 D HN 0.020 nan 8.370 nan 0.000 0.464 107 A N 0.718 123.556 122.820 0.030 0.000 1.902 107 A HA -0.242 4.048 4.320 -0.049 0.000 0.217 107 A C 2.121 179.821 177.584 0.194 0.000 1.181 107 A CA 1.743 53.899 52.037 0.198 0.000 0.623 107 A CB -0.678 18.428 19.000 0.178 0.000 0.818 107 A HN 0.238 nan 8.150 nan 0.000 0.443 108 Q N -0.569 119.265 119.800 0.056 0.000 2.084 108 Q HA -0.215 4.096 4.340 -0.049 0.000 0.202 108 Q C 2.375 178.056 176.000 -0.533 0.000 0.978 108 Q CA 1.695 57.308 55.803 -0.317 0.000 0.844 108 Q CB -0.163 28.158 28.738 -0.696 0.000 0.898 108 Q HN 0.705 nan 8.270 nan 0.000 0.426 109 R N -0.660 119.608 120.500 -0.388 0.000 2.073 109 R HA -0.150 4.161 4.340 -0.049 0.000 0.234 109 R C 2.022 178.261 176.300 -0.102 0.000 1.134 109 R CA 1.589 57.511 56.100 -0.296 0.000 0.952 109 R CB -0.277 29.823 30.300 -0.334 0.000 0.850 109 R HN 0.210 nan 8.270 nan 0.000 0.433 110 F N -0.012 119.942 119.950 0.006 0.000 2.171 110 F HA -0.129 4.369 4.527 -0.049 0.000 0.300 110 F C 2.067 177.930 175.800 0.105 0.000 1.090 110 F CA 0.866 58.899 58.000 0.055 0.000 1.293 110 F CB -0.907 38.132 39.000 0.064 0.000 1.013 110 F HN 0.031 nan 8.300 nan 0.000 0.486 111 F N 0.287 120.335 119.950 0.164 0.000 2.134 111 F HA -0.191 4.307 4.527 -0.048 0.000 0.299 111 F C 2.623 178.543 175.800 0.200 0.000 1.097 111 F CA 1.771 59.870 58.000 0.166 0.000 1.264 111 F CB -0.811 38.313 39.000 0.207 0.000 1.001 111 F HN 0.070 nan 8.300 nan 0.000 0.479 112 H N -0.863 118.246 119.070 0.065 0.000 2.319 112 H HA -0.186 4.340 4.556 -0.050 0.000 0.299 112 H C 2.215 177.546 175.328 0.006 0.000 1.092 112 H CA 1.491 57.506 56.048 -0.055 0.000 1.302 112 H CB -0.119 29.545 29.762 -0.164 0.000 1.373 112 H HN 0.385 nan 8.280 nan 0.000 0.497 113 Q N 0.108 120.015 119.800 0.178 0.000 2.119 113 Q HA -0.128 4.183 4.340 -0.049 0.000 0.201 113 Q C 2.326 178.376 176.000 0.084 0.000 0.972 113 Q CA 0.907 56.796 55.803 0.142 0.000 0.847 113 Q CB -0.025 28.815 28.738 0.171 0.000 0.903 113 Q HN 0.300 nan 8.270 nan 0.000 0.433 114 L N 0.259 121.500 121.223 0.031 0.000 2.046 114 L HA -0.175 4.135 4.340 -0.049 0.000 0.208 114 L C 2.058 178.850 176.870 -0.130 0.000 1.077 114 L CA 1.733 56.538 54.840 -0.059 0.000 0.747 114 L CB -0.366 41.638 42.059 -0.092 0.000 0.896 114 L HN 0.220 nan 8.230 nan 0.000 0.432 115 M N -0.581 118.903 119.600 -0.194 0.000 2.159 115 M HA -0.123 4.327 4.480 -0.049 0.000 0.263 115 M C 2.416 178.686 176.300 -0.051 0.000 1.063 115 M CA 1.700 56.908 55.300 -0.154 0.000 1.110 115 M CB -1.646 30.904 32.600 -0.083 0.000 1.374 115 M HN 0.460 nan 8.290 nan 0.000 0.411 116 A N 0.286 123.122 122.820 0.026 0.000 1.883 116 A HA -0.046 4.245 4.320 -0.049 0.000 0.217 116 A C 2.440 179.969 177.584 -0.092 0.000 1.186 116 A CA 2.079 54.150 52.037 0.057 0.000 0.624 116 A CB -1.451 17.659 19.000 0.184 0.000 0.822 116 A HN 0.509 nan 8.150 nan 0.000 0.444 117 G N -0.709 108.052 108.800 -0.066 0.000 2.418 117 G HA2 -0.089 3.841 3.960 -0.049 0.000 0.217 117 G HA3 -0.089 3.841 3.960 -0.049 0.000 0.217 117 G C 1.500 176.341 174.900 -0.099 0.000 1.158 117 G CA 1.239 46.264 45.100 -0.125 0.000 0.771 117 G HN 0.328 nan 8.290 nan 0.000 0.545 118 V N 0.493 120.324 119.914 -0.138 0.000 2.358 118 V HA -0.148 3.942 4.120 -0.049 0.000 0.246 118 V C 3.009 178.908 176.094 -0.326 0.000 1.047 118 V CA 1.305 63.443 62.300 -0.270 0.000 1.035 118 V CB -0.328 31.308 31.823 -0.311 0.000 0.658 118 V HN 0.232 nan 8.190 nan 0.000 0.452 119 V N -0.625 119.192 119.914 -0.162 0.000 2.332 119 V HA -0.316 3.774 4.120 -0.049 0.000 0.248 119 V C 2.233 178.316 176.094 -0.019 0.000 1.055 119 V CA 2.591 64.860 62.300 -0.052 0.000 1.038 119 V CB -0.778 31.044 31.823 -0.001 0.000 0.651 119 V HN 0.691 nan 8.190 nan 0.000 0.450 120 Y N 0.464 120.649 120.300 -0.192 0.000 2.145 120 Y HA -0.229 4.291 4.550 -0.051 0.000 0.286 120 Y C 2.197 178.070 175.900 -0.044 0.000 1.145 120 Y CA 1.748 59.738 58.100 -0.183 0.000 1.148 120 Y CB -0.345 37.807 38.460 -0.513 0.000 0.981 120 Y HN 0.149 nan 8.280 nan 0.000 0.507 121 L N -0.705 120.454 121.223 -0.106 0.000 2.017 121 L HA -0.287 4.023 4.340 -0.049 0.000 0.208 121 L C 2.499 179.441 176.870 0.121 0.000 1.073 121 L CA 1.945 56.764 54.840 -0.034 0.000 0.745 121 L CB -0.904 41.267 42.059 0.187 0.000 0.894 121 L HN 0.370 nan 8.230 nan 0.000 0.432 122 H N -0.924 118.213 119.070 0.111 0.000 2.422 122 H HA -0.127 4.399 4.556 -0.050 0.000 0.298 122 H C 2.267 177.669 175.328 0.124 0.000 1.098 122 H CA 0.514 56.730 56.048 0.280 0.000 1.315 122 H CB -0.088 29.808 29.762 0.224 0.000 1.382 122 H HN 0.432 nan 8.280 nan 0.000 0.523 123 G N 1.408 110.260 108.800 0.087 0.000 2.432 123 G HA2 -0.196 3.735 3.960 -0.049 0.000 0.219 123 G HA3 -0.196 3.735 3.960 -0.049 0.000 0.219 123 G C 1.576 176.397 174.900 -0.131 0.000 1.135 123 G CA 0.957 46.040 45.100 -0.028 0.000 0.767 123 G HN 0.562 nan 8.290 nan 0.000 0.550 124 I N -2.774 117.659 120.570 -0.228 0.000 3.812 124 I HA 0.483 4.624 4.170 -0.049 0.000 0.320 124 I C 1.412 177.409 176.117 -0.199 0.000 1.276 124 I CA 0.379 61.538 61.300 -0.234 0.000 1.164 124 I CB 0.039 37.846 38.000 -0.322 0.000 1.009 124 I HN 0.163 nan 8.210 nan 0.000 0.431 125 G N 2.058 110.715 108.800 -0.239 0.000 2.137 125 G HA2 -0.177 3.754 3.960 -0.049 0.000 0.237 125 G HA3 -0.177 3.754 3.960 -0.049 0.000 0.237 125 G C -0.087 174.605 174.900 -0.348 0.000 1.002 125 G CA 0.019 44.755 45.100 -0.607 0.000 0.702 125 G HN 0.357 nan 8.290 nan 0.000 0.515 126 I N 0.848 121.490 120.570 0.121 0.000 2.412 126 I HA 0.574 4.715 4.170 -0.049 0.000 0.296 126 I C 0.457 176.943 176.117 0.615 0.000 0.987 126 I CA -0.401 61.090 61.300 0.319 0.000 1.180 126 I CB 1.544 39.655 38.000 0.185 0.000 1.340 126 I HN 0.103 nan 8.210 nan 0.000 0.455 127 T N 4.378 119.256 114.554 0.540 0.000 2.797 127 T HA 0.244 4.564 4.350 -0.049 0.000 0.279 127 T C 1.006 175.897 174.700 0.317 0.000 0.991 127 T CA -0.294 62.044 62.100 0.396 0.000 0.979 127 T CB 0.729 69.692 68.868 0.158 0.000 0.943 127 T HN 0.609 nan 8.240 nan 0.000 0.444 128 H N 4.799 123.986 119.070 0.195 0.000 2.363 128 H HA 0.063 4.589 4.556 -0.050 0.000 0.301 128 H C 1.231 176.561 175.328 0.003 0.000 1.074 128 H CA 1.891 57.967 56.048 0.047 0.000 1.354 128 H CB 0.201 29.921 29.762 -0.069 0.000 1.397 128 H HN 0.835 nan 8.280 nan 0.000 0.516 129 R N -0.622 119.987 120.500 0.182 0.000 3.922 129 R HA -0.179 4.132 4.340 -0.049 0.000 0.447 129 R C -0.482 175.890 176.300 0.120 0.000 1.035 129 R CA 1.233 57.402 56.100 0.115 0.000 1.289 129 R CB -1.679 28.650 30.300 0.049 0.000 1.906 129 R HN 0.342 nan 8.270 nan 0.000 0.540 130 D N 0.374 120.937 120.400 0.272 0.000 3.078 130 D HA 0.290 4.901 4.640 -0.049 0.000 0.363 130 D C -0.408 175.979 176.300 0.144 0.000 1.391 130 D CA -0.270 53.828 54.000 0.163 0.000 0.754 130 D CB 0.265 41.083 40.800 0.031 0.000 1.238 130 D HN 0.156 nan 8.370 nan 0.000 0.500 131 I N 2.190 122.785 120.570 0.043 0.000 2.533 131 I HA 0.142 4.282 4.170 -0.049 0.000 0.284 131 I C 0.480 176.415 176.117 -0.303 0.000 1.109 131 I CA 0.529 61.701 61.300 -0.212 0.000 1.412 131 I CB 0.262 38.172 38.000 -0.151 0.000 1.396 131 I HN 0.089 nan 8.210 nan 0.000 0.543 132 K N 5.241 125.400 120.400 -0.403 0.000 2.642 132 K HA 0.395 4.686 4.320 -0.049 0.000 0.290 132 K C -2.882 173.527 176.600 -0.318 0.000 1.006 132 K CA -1.417 54.468 56.287 -0.670 0.000 0.869 132 K CB 1.112 32.891 32.500 -1.202 0.000 1.499 132 K HN -0.077 nan 8.250 nan 0.000 0.403 133 P HA -0.142 nan 4.420 nan 0.000 0.221 133 P C 0.204 177.508 177.300 0.007 0.000 1.145 133 P CA 1.230 64.317 63.100 -0.021 0.000 0.795 133 P CB 0.149 31.914 31.700 0.108 0.000 0.775 134 E N -1.063 119.115 120.200 -0.037 0.000 2.274 134 E HA -0.080 4.241 4.350 -0.049 0.000 0.194 134 E C 1.351 177.892 176.600 -0.098 0.000 0.996 134 E CA 0.739 57.082 56.400 -0.095 0.000 0.840 134 E CB -0.557 29.024 29.700 -0.197 0.000 0.772 134 E HN 0.246 nan 8.360 nan 0.000 0.491 135 N N -0.249 118.377 118.700 -0.123 0.000 2.236 135 N HA 0.098 4.809 4.740 -0.049 0.000 0.196 135 N C -0.502 174.931 175.510 -0.128 0.000 1.114 135 N CA 0.185 53.167 53.050 -0.113 0.000 0.859 135 N CB 0.631 39.051 38.487 -0.112 0.000 0.982 135 N HN 0.131 nan 8.380 nan 0.000 0.493 136 L N 1.907 123.050 121.223 -0.132 0.000 2.264 136 L HA 0.427 4.737 4.340 -0.049 0.000 0.287 136 L C -0.099 176.703 176.870 -0.113 0.000 1.039 136 L CA -0.315 54.446 54.840 -0.131 0.000 0.829 136 L CB 1.020 42.988 42.059 -0.153 0.000 1.211 136 L HN -0.228 nan 8.230 nan 0.000 0.427 137 L N 3.947 125.123 121.223 -0.078 0.000 2.365 137 L HA 0.642 4.953 4.340 -0.049 0.000 0.267 137 L C -0.400 176.426 176.870 -0.072 0.000 1.033 137 L CA -0.857 53.943 54.840 -0.068 0.000 0.802 137 L CB 1.608 43.646 42.059 -0.035 0.000 1.267 137 L HN 0.435 nan 8.230 nan 0.000 0.457 138 L N 0.581 121.761 121.223 -0.071 0.000 2.386 138 L HA 0.377 4.687 4.340 -0.049 0.000 0.271 138 L C -0.719 176.120 176.870 -0.053 0.000 0.993 138 L CA -0.886 53.929 54.840 -0.041 0.000 0.819 138 L CB 2.026 44.065 42.059 -0.034 0.000 1.294 138 L HN 0.637 nan 8.230 nan 0.000 0.414 139 D N 1.354 121.741 120.400 -0.022 0.000 2.478 139 D HA -0.005 4.605 4.640 -0.049 0.000 0.274 139 D C 0.932 177.214 176.300 -0.030 0.000 1.234 139 D CA -0.398 53.573 54.000 -0.049 0.000 1.069 139 D CB 0.432 41.225 40.800 -0.013 0.000 1.113 139 D HN 0.608 nan 8.370 nan 0.000 0.571 140 E N -0.327 119.858 120.200 -0.026 0.000 2.333 140 E HA -0.209 4.111 4.350 -0.049 0.000 0.198 140 E C 0.793 177.405 176.600 0.019 0.000 1.007 140 E CA 0.802 57.202 56.400 -0.001 0.000 0.845 140 E CB -0.159 29.549 29.700 0.013 0.000 0.766 140 E HN 0.346 nan 8.360 nan 0.000 0.507 141 R N 0.765 121.280 120.500 0.026 0.000 2.507 141 R HA 0.077 4.387 4.340 -0.049 0.000 0.298 141 R C -0.450 175.882 176.300 0.055 0.000 0.999 141 R CA 0.204 56.323 56.100 0.032 0.000 1.082 141 R CB 0.092 30.406 30.300 0.024 0.000 1.246 141 R HN 0.018 nan 8.270 nan 0.000 0.553 142 D N 0.883 121.331 120.400 0.079 0.000 2.870 142 D HA -0.152 4.458 4.640 -0.049 0.000 0.228 142 D C -0.597 175.836 176.300 0.222 0.000 1.147 142 D CA 0.820 54.920 54.000 0.167 0.000 0.757 142 D CB -1.080 39.836 40.800 0.193 0.000 1.091 142 D HN 0.191 nan 8.370 nan 0.000 0.429 143 N N 0.593 119.371 118.700 0.131 0.000 2.472 143 N HA 0.300 5.010 4.740 -0.049 0.000 0.277 143 N C 0.405 175.991 175.510 0.126 0.000 1.081 143 N CA -0.370 52.758 53.050 0.130 0.000 0.973 143 N CB 1.245 39.774 38.487 0.070 0.000 1.105 143 N HN 0.312 nan 8.380 nan 0.000 0.470 144 L N 2.345 123.664 121.223 0.160 0.000 2.380 144 L HA 0.227 4.537 4.340 -0.049 0.000 0.273 144 L C -0.306 176.600 176.870 0.060 0.000 1.138 144 L CA -0.050 54.840 54.840 0.084 0.000 0.832 144 L CB 0.322 42.448 42.059 0.112 0.000 1.124 144 L HN 0.241 nan 8.230 nan 0.000 0.454 145 K N 6.981 127.397 120.400 0.026 0.000 2.507 145 K HA 0.407 4.698 4.320 -0.049 0.000 0.252 145 K C -0.983 175.635 176.600 0.031 0.000 0.943 145 K CA -0.514 55.802 56.287 0.048 0.000 0.808 145 K CB 2.096 34.624 32.500 0.047 0.000 1.142 145 K HN 0.578 nan 8.250 nan 0.000 0.426 146 I N 2.593 123.199 120.570 0.059 0.000 2.517 146 I HA -0.031 4.109 4.170 -0.049 0.000 0.285 146 I C 0.944 177.121 176.117 0.099 0.000 1.106 146 I CA 0.348 61.650 61.300 0.004 0.000 1.402 146 I CB 0.565 38.572 38.000 0.012 0.000 1.399 146 I HN 0.595 nan 8.210 nan 0.000 0.535 147 S N 4.826 120.522 115.700 -0.007 0.000 2.648 147 S HA 0.455 4.896 4.470 -0.049 0.000 0.305 147 S C -0.545 174.031 174.600 -0.041 0.000 1.094 147 S CA -0.722 57.514 58.200 0.060 0.000 0.983 147 S CB 2.109 65.339 63.200 0.049 0.000 1.101 147 S HN 0.778 nan 8.310 nan 0.000 0.514 148 D N 0.040 120.440 120.400 -0.000 0.000 4.847 148 D HA -0.153 4.457 4.640 -0.049 0.000 0.237 148 D C -1.141 174.903 176.300 -0.427 0.000 1.164 148 D CA 0.356 54.301 54.000 -0.091 0.000 1.196 148 D CB -0.770 39.984 40.800 -0.076 0.000 0.717 148 D HN 0.585 nan 8.370 nan 0.000 0.348 149 F N 1.045 120.946 119.950 -0.082 0.000 2.684 149 F HA 0.303 4.801 4.527 -0.049 0.000 0.298 149 F C 2.157 177.858 175.800 -0.164 0.000 1.120 149 F CA 0.217 58.125 58.000 -0.153 0.000 1.332 149 F CB 0.815 39.761 39.000 -0.089 0.000 0.986 149 F HN 0.386 nan 8.300 nan 0.000 0.524 150 G N -0.016 108.729 108.800 -0.092 0.000 2.471 150 G HA2 -0.134 3.796 3.960 -0.049 0.000 0.219 150 G HA3 -0.134 3.796 3.960 -0.049 0.000 0.219 150 G C 1.422 176.264 174.900 -0.098 0.000 1.125 150 G CA 0.614 45.666 45.100 -0.081 0.000 0.775 150 G HN 0.400 nan 8.290 nan 0.000 0.548 151 L N 0.201 121.326 121.223 -0.163 0.000 2.693 151 L HA 0.396 4.706 4.340 -0.049 0.000 0.235 151 L C 1.582 178.385 176.870 -0.111 0.000 1.127 151 L CA -0.436 54.325 54.840 -0.133 0.000 0.914 151 L CB 0.226 42.194 42.059 -0.151 0.000 1.193 151 L HN 0.188 nan 8.230 nan 0.000 0.502 152 A N -0.002 122.751 122.820 -0.111 0.000 2.425 152 A HA 0.471 4.762 4.320 -0.049 0.000 0.242 152 A C 0.172 177.792 177.584 0.059 0.000 1.077 152 A CA 0.476 52.520 52.037 0.012 0.000 0.781 152 A CB 0.667 19.790 19.000 0.206 0.000 1.020 152 A HN 0.110 nan 8.150 nan 0.000 0.494 153 T N -0.312 114.307 114.554 0.108 0.000 2.792 153 T HA 0.452 4.772 4.350 -0.049 0.000 0.303 153 T C -1.140 173.642 174.700 0.136 0.000 1.310 153 T CA -0.397 61.755 62.100 0.087 0.000 1.007 153 T CB 1.104 70.006 68.868 0.055 0.000 1.335 153 T HN 0.650 nan 8.240 nan 0.000 0.504 154 V N 4.262 124.221 119.914 0.075 0.000 2.488 154 V HA 0.330 4.420 4.120 -0.049 0.000 0.277 154 V C 0.626 176.777 176.094 0.095 0.000 1.046 154 V CA 0.115 62.446 62.300 0.053 0.000 0.986 154 V CB 0.446 32.261 31.823 -0.012 0.000 0.989 154 V HN 0.841 nan 8.190 nan 0.000 0.475 155 F N 3.285 123.250 119.950 0.026 0.000 2.728 155 F HA 0.540 5.037 4.527 -0.050 0.000 0.314 155 F C 0.580 176.393 175.800 0.023 0.000 1.094 155 F CA -0.444 57.560 58.000 0.007 0.000 1.217 155 F CB 0.285 39.282 39.000 -0.005 0.000 1.056 155 F HN 0.328 nan 8.300 nan 0.000 0.577 156 R N 0.648 120.768 120.500 -0.634 0.000 2.564 156 R HA 0.402 4.713 4.340 -0.049 0.000 0.284 156 R C -2.531 173.670 176.300 -0.165 0.000 1.031 156 R CA -0.621 55.231 56.100 -0.414 0.000 0.904 156 R CB 1.963 31.887 30.300 -0.626 0.000 1.199 156 R HN 0.247 nan 8.270 nan 0.000 0.443 157 Y N 3.965 124.154 120.300 -0.185 0.000 2.441 157 Y HA 0.210 4.730 4.550 -0.051 0.000 0.334 157 Y C -0.506 175.339 175.900 -0.092 0.000 1.061 157 Y CA -0.660 57.361 58.100 -0.132 0.000 1.032 157 Y CB 1.566 39.965 38.460 -0.103 0.000 1.266 157 Y HN 0.843 nan 8.280 nan 0.000 0.441 158 N N 3.882 122.303 118.700 -0.465 0.000 2.721 158 N HA -0.299 4.411 4.740 -0.049 0.000 0.249 158 N C 0.016 175.451 175.510 -0.126 0.000 1.072 158 N CA 1.643 54.536 53.050 -0.262 0.000 0.710 158 N CB -1.172 37.241 38.487 -0.123 0.000 0.993 158 N HN 0.823 nan 8.380 nan 0.000 0.547 159 N N -1.595 117.025 118.700 -0.134 0.000 2.753 159 N HA -0.226 4.485 4.740 -0.049 0.000 0.251 159 N C -1.158 174.328 175.510 -0.040 0.000 1.097 159 N CA 1.174 54.175 53.050 -0.082 0.000 0.786 159 N CB -0.199 38.250 38.487 -0.065 0.000 1.137 159 N HN 0.338 nan 8.380 nan 0.000 0.566 160 R N 1.080 121.565 120.500 -0.025 0.000 2.437 160 R HA 0.297 4.608 4.340 -0.049 0.000 0.310 160 R C -0.275 176.034 176.300 0.015 0.000 0.955 160 R CA -0.537 55.568 56.100 0.008 0.000 0.851 160 R CB 1.281 31.594 30.300 0.022 0.000 1.161 160 R HN 0.396 nan 8.270 nan 0.000 0.446 161 E N 3.195 123.422 120.200 0.045 0.000 2.331 161 E HA 0.146 4.466 4.350 -0.049 0.000 0.272 161 E C -0.486 176.155 176.600 0.069 0.000 1.036 161 E CA -0.527 55.927 56.400 0.090 0.000 0.864 161 E CB 0.884 30.694 29.700 0.183 0.000 1.035 161 E HN 0.432 nan 8.360 nan 0.000 0.408 162 R N 4.592 125.137 120.500 0.074 0.000 2.445 162 R HA 0.395 4.706 4.340 -0.049 0.000 0.308 162 R C -0.684 175.612 176.300 -0.007 0.000 0.961 162 R CA -0.805 55.306 56.100 0.017 0.000 0.862 162 R CB 0.792 31.091 30.300 -0.002 0.000 1.144 162 R HN 0.390 nan 8.270 nan 0.000 0.447 163 L N 3.786 124.944 121.223 -0.109 0.000 2.417 163 L HA 0.280 4.590 4.340 -0.049 0.000 0.268 163 L C 0.237 176.943 176.870 -0.274 0.000 1.158 163 L CA -0.587 54.112 54.840 -0.234 0.000 0.819 163 L CB 0.534 42.413 42.059 -0.300 0.000 1.112 163 L HN 0.475 nan 8.230 nan 0.000 0.458 164 L N 1.979 122.932 121.223 -0.449 0.000 2.375 164 L HA 0.321 4.632 4.340 -0.049 0.000 0.268 164 L C 0.290 176.614 176.870 -0.910 0.000 1.058 164 L CA -0.296 54.211 54.840 -0.555 0.000 0.803 164 L CB 1.244 42.999 42.059 -0.506 0.000 1.212 164 L HN 0.760 nan 8.230 nan 0.000 0.451 165 N N -0.916 117.451 118.700 -0.555 0.000 2.028 165 N HA 0.002 4.712 4.740 -0.049 0.000 0.230 165 N C -0.041 175.428 175.510 -0.068 0.000 1.354 165 N CA -0.489 52.334 53.050 -0.379 0.000 0.855 165 N CB 0.290 38.653 38.487 -0.208 0.000 1.111 165 N HN 0.415 nan 8.380 nan 0.000 0.480 166 K N 1.188 121.567 120.400 -0.035 0.000 2.368 166 K HA 0.111 4.402 4.320 -0.049 0.000 0.282 166 K C -0.344 176.357 176.600 0.168 0.000 1.035 166 K CA -0.339 55.981 56.287 0.055 0.000 0.973 166 K CB 0.416 32.928 32.500 0.020 0.000 0.957 166 K HN -0.007 nan 8.250 nan 0.000 0.474 167 M N 4.564 124.234 119.600 0.116 0.000 2.194 167 M HA 0.105 4.555 4.480 -0.049 0.000 0.347 167 M C -0.313 176.022 176.300 0.060 0.000 1.439 167 M CA -0.102 55.252 55.300 0.091 0.000 1.131 167 M CB -0.252 32.373 32.600 0.042 0.000 1.733 167 M HN 0.700 nan 8.290 nan 0.000 0.467 168 C N 2.665 122.001 119.300 0.060 0.000 3.082 168 C HA 0.906 5.336 4.460 -0.049 0.000 0.324 168 C C 0.197 175.207 174.990 0.033 0.000 1.210 168 C CA 0.949 59.991 59.018 0.039 0.000 1.366 168 C CB 1.206 28.975 27.740 0.048 0.000 1.756 168 C HN 1.117 nan 8.230 nan 0.000 0.485 169 G N 3.144 111.960 108.800 0.027 0.000 2.265 169 G HA2 0.313 4.243 3.960 -0.049 0.000 0.246 169 G HA3 0.313 4.243 3.960 -0.049 0.000 0.246 169 G C -0.841 174.093 174.900 0.058 0.000 1.299 169 G CA 0.122 45.250 45.100 0.047 0.000 1.117 169 G HN 1.128 nan 8.290 nan 0.000 0.485 170 T N 1.375 115.998 114.554 0.115 0.000 2.937 170 T HA 0.509 4.830 4.350 -0.049 0.000 0.297 170 T C 1.688 176.509 174.700 0.202 0.000 0.991 170 T CA -0.284 61.913 62.100 0.161 0.000 0.990 170 T CB 1.595 70.589 68.868 0.209 0.000 0.991 170 T HN 0.619 nan 8.240 nan 0.000 0.440 171 L N 3.262 124.556 121.223 0.119 0.000 2.010 171 L HA -0.151 4.160 4.340 -0.049 0.000 0.219 171 L C -0.622 176.308 176.870 0.100 0.000 1.077 171 L CA 1.982 56.871 54.840 0.082 0.000 0.773 171 L CB -1.165 40.922 42.059 0.047 0.000 0.892 171 L HN 0.469 nan 8.230 nan 0.000 0.436 172 P HA -0.161 nan 4.420 nan 0.000 0.222 172 P C 0.737 177.920 177.300 -0.195 0.000 1.147 172 P CA 1.465 64.500 63.100 -0.108 0.000 0.790 172 P CB -0.023 31.462 31.700 -0.358 0.000 0.780 173 Y N -1.592 118.805 120.300 0.161 0.000 2.458 173 Y HA 0.082 4.603 4.550 -0.048 0.000 0.254 173 Y C 1.343 177.420 175.900 0.295 0.000 1.120 173 Y CA -0.453 57.776 58.100 0.215 0.000 1.282 173 Y CB -0.507 38.029 38.460 0.127 0.000 1.109 173 Y HN -0.237 nan 8.280 nan 0.000 0.526 174 V N -0.158 119.913 119.914 0.262 0.000 2.715 174 V HA 0.665 4.755 4.120 -0.049 0.000 0.299 174 V C 0.475 176.396 176.094 -0.288 0.000 1.054 174 V CA -1.466 60.855 62.300 0.035 0.000 1.077 174 V CB 0.554 32.346 31.823 -0.053 0.000 0.972 174 V HN 0.157 nan 8.190 nan 0.000 0.484 175 A N 5.706 128.172 122.820 -0.589 0.000 2.351 175 A HA 0.612 4.903 4.320 -0.049 0.000 0.257 175 A C -0.811 176.203 177.584 -0.949 0.000 1.087 175 A CA -1.212 50.045 52.037 -1.300 0.000 0.798 175 A CB 0.153 18.687 19.000 -0.777 0.000 1.033 175 A HN 0.830 nan 8.150 nan 0.000 0.488 176 P HA -0.213 nan 4.420 nan 0.000 0.218 176 P C 1.057 178.081 177.300 -0.459 0.000 1.148 176 P CA 1.580 64.276 63.100 -0.674 0.000 0.822 176 P CB 0.044 31.392 31.700 -0.586 0.000 0.784 177 E N 0.665 120.596 120.200 -0.447 0.000 2.204 177 E HA -0.168 4.153 4.350 -0.049 0.000 0.195 177 E C 2.151 178.461 176.600 -0.483 0.000 0.990 177 E CA 0.727 56.927 56.400 -0.333 0.000 0.821 177 E CB -1.377 28.196 29.700 -0.212 0.000 0.750 177 E HN 0.273 nan 8.360 nan 0.000 0.477 178 L N 0.436 121.226 121.223 -0.722 0.000 2.201 178 L HA -0.069 4.241 4.340 -0.049 0.000 0.212 178 L C 2.351 178.977 176.870 -0.406 0.000 1.105 178 L CA 0.828 55.123 54.840 -0.908 0.000 0.775 178 L CB -0.002 41.575 42.059 -0.803 0.000 0.913 178 L HN 0.088 nan 8.230 nan 0.000 0.440 179 L N -1.046 119.994 121.223 -0.305 0.000 2.416 179 L HA -0.028 4.282 4.340 -0.049 0.000 0.216 179 L C 2.315 179.111 176.870 -0.123 0.000 1.098 179 L CA 0.565 55.295 54.840 -0.182 0.000 0.840 179 L CB -0.278 41.669 42.059 -0.187 0.000 0.981 179 L HN 0.178 nan 8.230 nan 0.000 0.462 180 K N -0.234 120.085 120.400 -0.135 0.000 2.335 180 K HA 0.113 4.404 4.320 -0.049 0.000 0.195 180 K C 0.395 176.978 176.600 -0.027 0.000 1.058 180 K CA -0.042 56.200 56.287 -0.075 0.000 0.988 180 K CB 0.718 33.169 32.500 -0.083 0.000 0.880 180 K HN 0.025 nan 8.250 nan 0.000 0.513 181 R N 0.670 121.169 120.500 -0.003 0.000 2.664 181 R HA 0.199 4.509 4.340 -0.049 0.000 0.286 181 R C 0.586 176.974 176.300 0.147 0.000 0.967 181 R CA -0.444 55.700 56.100 0.073 0.000 0.933 181 R CB 1.182 31.550 30.300 0.113 0.000 1.146 181 R HN 0.098 nan 8.270 nan 0.000 0.468 182 R N 0.811 121.367 120.500 0.093 0.000 2.092 182 R HA -0.034 4.277 4.340 -0.049 0.000 0.231 182 R C -0.271 176.051 176.300 0.037 0.000 1.119 182 R CA 1.463 57.602 56.100 0.066 0.000 0.970 182 R CB 0.493 30.800 30.300 0.013 0.000 0.864 182 R HN 0.603 nan 8.270 nan 0.000 0.440 183 E N -0.932 119.275 120.200 0.012 0.000 2.343 183 E HA 0.360 4.681 4.350 -0.049 0.000 0.270 183 E C -1.450 175.106 176.600 -0.072 0.000 0.895 183 E CA -0.864 55.411 56.400 -0.208 0.000 0.767 183 E CB 2.047 31.624 29.700 -0.205 0.000 1.248 183 E HN 0.115 nan 8.360 nan 0.000 0.440 184 F N -2.128 117.754 119.950 -0.114 0.000 2.693 184 F HA 0.401 4.898 4.527 -0.050 0.000 0.309 184 F C -0.487 175.227 175.800 -0.143 0.000 1.129 184 F CA -1.253 56.682 58.000 -0.109 0.000 0.948 184 F CB 0.750 39.716 39.000 -0.057 0.000 1.315 184 F HN 0.296 nan 8.300 nan 0.000 0.447 185 H N 1.148 120.299 119.070 0.135 0.000 2.732 185 H HA 0.403 4.929 4.556 -0.050 0.000 0.351 185 H C 0.709 176.053 175.328 0.026 0.000 1.090 185 H CA 0.608 56.676 56.048 0.035 0.000 1.431 185 H CB 1.961 31.733 29.762 0.016 0.000 1.447 185 H HN 0.952 nan 8.280 nan 0.000 0.582 186 A N 3.742 126.544 122.820 -0.031 0.000 1.873 186 A HA -0.151 4.139 4.320 -0.049 0.000 0.215 186 A C 2.134 179.523 177.584 -0.325 0.000 1.186 186 A CA 1.390 53.296 52.037 -0.217 0.000 0.616 186 A CB -0.286 18.381 19.000 -0.555 0.000 0.823 186 A HN 0.820 nan 8.150 nan 0.000 0.442 187 E N -0.318 119.553 120.200 -0.547 0.000 2.058 187 E HA -0.163 4.157 4.350 -0.049 0.000 0.194 187 E C -0.622 175.942 176.600 -0.059 0.000 0.997 187 E CA 1.591 57.695 56.400 -0.494 0.000 0.801 187 E CB -0.987 28.392 29.700 -0.535 0.000 0.746 187 E HN 0.477 nan 8.360 nan 0.000 0.450 188 P HA -0.117 nan 4.420 nan 0.000 0.220 188 P C 1.321 178.722 177.300 0.170 0.000 1.148 188 P CA 0.850 64.020 63.100 0.116 0.000 0.803 188 P CB 0.103 31.869 31.700 0.110 0.000 0.782 189 V N 0.348 120.331 119.914 0.115 0.000 2.358 189 V HA -0.215 3.875 4.120 -0.049 0.000 0.246 189 V C 1.975 178.192 176.094 0.205 0.000 1.047 189 V CA 2.089 64.457 62.300 0.113 0.000 1.035 189 V CB -1.128 30.732 31.823 0.061 0.000 0.658 189 V HN 0.098 nan 8.190 nan 0.000 0.452 190 D N -0.100 120.417 120.400 0.196 0.000 2.178 190 D HA -0.098 4.513 4.640 -0.049 0.000 0.202 190 D C 2.173 178.615 176.300 0.238 0.000 0.974 190 D CA 0.968 55.105 54.000 0.229 0.000 0.841 190 D CB -0.134 40.847 40.800 0.302 0.000 0.953 190 D HN 0.294 nan 8.370 nan 0.000 0.478 191 V N 0.885 120.954 119.914 0.258 0.000 2.295 191 V HA -0.206 3.885 4.120 -0.049 0.000 0.246 191 V C 2.203 178.471 176.094 0.291 0.000 1.049 191 V CA 1.334 63.782 62.300 0.247 0.000 1.024 191 V CB -0.443 31.518 31.823 0.229 0.000 0.648 191 V HN 0.399 nan 8.190 nan 0.000 0.447 192 W N 1.702 123.086 121.300 0.141 0.000 2.333 192 W HA -0.258 4.372 4.660 -0.050 0.000 0.316 192 W C 2.800 179.416 176.519 0.163 0.000 1.215 192 W CA 2.737 60.172 57.345 0.149 0.000 1.278 192 W CB -0.677 28.855 29.460 0.122 0.000 1.154 192 W HN 0.512 nan 8.180 nan 0.000 0.486 193 S N 0.250 116.235 115.700 0.474 0.000 2.383 193 S HA -0.246 4.194 4.470 -0.049 0.000 0.229 193 S C 2.006 176.752 174.600 0.243 0.000 1.030 193 S CA 1.630 60.060 58.200 0.384 0.000 1.002 193 S CB -1.372 62.018 63.200 0.316 0.000 0.829 193 S HN 0.287 nan 8.310 nan 0.000 0.467 194 C N 2.013 121.437 119.300 0.206 0.000 2.425 194 C HA 0.096 4.526 4.460 -0.049 0.000 0.277 194 C C 3.070 178.230 174.990 0.284 0.000 1.280 194 C CA 0.436 59.593 59.018 0.232 0.000 1.744 194 C CB -1.947 25.918 27.740 0.209 0.000 1.989 194 C HN 0.783 nan 8.230 nan 0.000 0.491 195 G N 0.646 109.530 108.800 0.141 0.000 2.408 195 G HA2 -0.121 3.810 3.960 -0.049 0.000 0.217 195 G HA3 -0.121 3.810 3.960 -0.049 0.000 0.217 195 G C 1.393 176.196 174.900 -0.162 0.000 1.150 195 G CA 0.649 45.720 45.100 -0.048 0.000 0.776 195 G HN 0.402 nan 8.290 nan 0.000 0.542 196 I N 0.932 121.409 120.570 -0.154 0.000 2.252 196 I HA -0.088 4.052 4.170 -0.049 0.000 0.245 196 I C 2.931 179.026 176.117 -0.037 0.000 1.102 196 I CA 0.645 61.831 61.300 -0.190 0.000 1.385 196 I CB -1.093 36.830 38.000 -0.128 0.000 1.064 196 I HN 0.024 nan 8.210 nan 0.000 0.414 197 V N 1.005 121.004 119.914 0.141 0.000 2.332 197 V HA -0.265 3.826 4.120 -0.049 0.000 0.248 197 V C 2.571 178.698 176.094 0.054 0.000 1.055 197 V CA 1.506 63.894 62.300 0.147 0.000 1.038 197 V CB -0.667 31.247 31.823 0.151 0.000 0.651 197 V HN 0.314 nan 8.190 nan 0.000 0.450 198 L N 0.018 121.266 121.223 0.041 0.000 2.046 198 L HA -0.148 4.162 4.340 -0.049 0.000 0.208 198 L C 2.464 179.217 176.870 -0.194 0.000 1.077 198 L CA 2.504 57.291 54.840 -0.089 0.000 0.747 198 L CB -1.099 40.771 42.059 -0.315 0.000 0.896 198 L HN 0.359 nan 8.230 nan 0.000 0.432 199 T N 0.019 114.428 114.554 -0.241 0.000 2.684 199 T HA -0.210 4.110 4.350 -0.049 0.000 0.267 199 T C 1.915 176.427 174.700 -0.314 0.000 1.036 199 T CA 1.556 63.457 62.100 -0.331 0.000 1.148 199 T CB -0.642 67.954 68.868 -0.453 0.000 0.863 199 T HN 0.542 nan 8.240 nan 0.000 0.436 200 A N 1.412 124.085 122.820 -0.246 0.000 1.902 200 A HA -0.067 4.224 4.320 -0.049 0.000 0.217 200 A C 2.361 179.845 177.584 -0.168 0.000 1.181 200 A CA 1.592 53.504 52.037 -0.208 0.000 0.623 200 A CB -0.694 18.235 19.000 -0.119 0.000 0.818 200 A HN 0.468 nan 8.150 nan 0.000 0.443 201 M N -0.888 118.646 119.600 -0.109 0.000 2.229 201 M HA -0.046 4.405 4.480 -0.049 0.000 0.264 201 M C 1.732 177.980 176.300 -0.086 0.000 1.063 201 M CA 1.223 56.487 55.300 -0.061 0.000 1.114 201 M CB -0.344 32.277 32.600 0.035 0.000 1.387 201 M HN 0.351 nan 8.290 nan 0.000 0.420 202 L N -1.254 119.882 121.223 -0.144 0.000 2.529 202 L HA 0.102 4.413 4.340 -0.049 0.000 0.223 202 L C 2.051 178.813 176.870 -0.180 0.000 1.113 202 L CA 0.185 54.928 54.840 -0.161 0.000 0.861 202 L CB -0.220 41.703 42.059 -0.227 0.000 1.012 202 L HN 0.213 nan 8.230 nan 0.000 0.461 203 A N -1.223 121.466 122.820 -0.219 0.000 2.340 203 A HA 0.454 4.744 4.320 -0.049 0.000 0.213 203 A C 1.556 179.008 177.584 -0.220 0.000 1.299 203 A CA 0.578 52.470 52.037 -0.242 0.000 0.994 203 A CB 0.402 19.192 19.000 -0.350 0.000 1.132 203 A HN 0.310 nan 8.150 nan 0.000 0.519 204 G N 0.498 109.171 108.800 -0.211 0.000 2.160 204 G HA2 -0.215 3.716 3.960 -0.049 0.000 0.251 204 G HA3 -0.215 3.716 3.960 -0.049 0.000 0.251 204 G C -0.183 174.587 174.900 -0.218 0.000 1.008 204 G CA 0.896 45.876 45.100 -0.200 0.000 0.724 204 G HN 1.358 nan 8.290 nan 0.000 0.514 205 E N -1.222 118.821 120.200 -0.262 0.000 2.390 205 E HA 0.660 4.981 4.350 -0.049 0.000 0.280 205 E C -0.638 175.748 176.600 -0.357 0.000 0.992 205 E CA -1.383 54.855 56.400 -0.271 0.000 0.790 205 E CB 0.988 30.530 29.700 -0.262 0.000 1.248 205 E HN 0.181 nan 8.360 nan 0.000 0.447 206 L N 2.330 123.347 121.223 -0.344 0.000 2.350 206 L HA 0.329 4.640 4.340 -0.049 0.000 0.275 206 L C -1.313 175.222 176.870 -0.558 0.000 1.099 206 L CA -1.790 52.768 54.840 -0.471 0.000 0.808 206 L CB 0.998 42.810 42.059 -0.412 0.000 1.149 206 L HN 0.624 nan 8.230 nan 0.000 0.442 207 P HA -0.063 nan 4.420 nan 0.000 0.220 207 P C -0.824 176.255 177.300 -0.367 0.000 1.152 207 P CA 1.035 63.623 63.100 -0.853 0.000 0.812 207 P CB 0.178 31.030 31.700 -1.414 0.000 0.792 208 W N -2.420 118.830 121.300 -0.083 0.000 3.137 208 W HA 0.430 5.060 4.660 -0.050 0.000 0.324 208 W C 0.101 176.587 176.519 -0.056 0.000 1.253 208 W CA -0.855 56.481 57.345 -0.015 0.000 1.183 208 W CB -0.448 29.065 29.460 0.088 0.000 1.424 208 W HN -0.438 nan 8.180 nan 0.000 0.566 209 D N 0.524 121.076 120.400 0.254 0.000 2.178 209 D HA -0.088 4.522 4.640 -0.049 0.000 0.202 209 D C 0.329 176.733 176.300 0.174 0.000 0.974 209 D CA 1.713 55.796 54.000 0.139 0.000 0.841 209 D CB 0.342 41.198 40.800 0.094 0.000 0.953 209 D HN 0.546 nan 8.370 nan 0.000 0.478 210 Q N -1.616 118.323 119.800 0.231 0.000 2.594 210 Q HA 0.318 4.629 4.340 -0.049 0.000 0.278 210 Q C -3.084 172.789 176.000 -0.212 0.000 0.961 210 Q CA -1.536 54.323 55.803 0.093 0.000 0.844 210 Q CB 1.945 30.678 28.738 -0.008 0.000 1.475 210 Q HN -0.226 nan 8.270 nan 0.000 0.389 211 P HA 0.059 nan 4.420 nan 0.000 0.225 211 P C -0.786 176.010 177.300 -0.840 0.000 1.830 211 P CA 0.187 62.452 63.100 -1.393 0.000 1.051 211 P CB 0.085 30.918 31.700 -1.445 0.000 1.929 212 S N -0.051 115.436 115.700 -0.356 0.000 2.648 212 S HA 0.389 4.829 4.470 -0.049 0.000 0.305 212 S C 0.793 175.432 174.600 0.064 0.000 1.094 212 S CA -0.646 57.487 58.200 -0.111 0.000 0.983 212 S CB 1.346 64.495 63.200 -0.085 0.000 1.101 212 S HN -0.048 nan 8.310 nan 0.000 0.514 213 D N 1.586 122.016 120.400 0.050 0.000 2.178 213 D HA -0.084 4.526 4.640 -0.049 0.000 0.201 213 D C 1.940 178.265 176.300 0.042 0.000 0.980 213 D CA 1.808 55.840 54.000 0.053 0.000 0.842 213 D CB -0.392 40.420 40.800 0.020 0.000 0.948 213 D HN 0.698 nan 8.370 nan 0.000 0.472 214 S N -0.876 114.841 115.700 0.030 0.000 2.607 214 S HA -0.029 4.411 4.470 -0.049 0.000 0.224 214 S C 1.103 175.732 174.600 0.047 0.000 0.969 214 S CA -0.443 57.775 58.200 0.029 0.000 0.927 214 S CB -0.386 62.824 63.200 0.016 0.000 0.772 214 S HN 0.220 nan 8.310 nan 0.000 0.533 215 C N 2.701 122.041 119.300 0.068 0.000 2.246 215 C HA 0.474 4.904 4.460 -0.049 0.000 0.329 215 C C 1.791 176.859 174.990 0.130 0.000 1.221 215 C CA -0.588 58.491 59.018 0.102 0.000 1.697 215 C CB 0.103 27.908 27.740 0.107 0.000 2.312 215 C HN 0.656 nan 8.230 nan 0.000 0.509 216 Q N 3.029 122.899 119.800 0.116 0.000 2.112 216 Q HA -0.189 4.122 4.340 -0.049 0.000 0.206 216 Q C 1.685 177.785 176.000 0.167 0.000 0.987 216 Q CA 2.416 58.286 55.803 0.113 0.000 0.858 216 Q CB 0.053 28.847 28.738 0.093 0.000 0.905 216 Q HN 0.881 nan 8.270 nan 0.000 0.420 217 E N -1.201 119.141 120.200 0.237 0.000 2.110 217 E HA -0.163 4.158 4.350 -0.049 0.000 0.193 217 E C 1.504 178.414 176.600 0.518 0.000 0.988 217 E CA 1.136 57.755 56.400 0.365 0.000 0.804 217 E CB -0.416 29.518 29.700 0.390 0.000 0.745 217 E HN 0.463 nan 8.360 nan 0.000 0.458 218 Y N 0.825 121.249 120.300 0.208 0.000 2.263 218 Y HA -0.110 4.411 4.550 -0.049 0.000 0.292 218 Y C 2.156 178.074 175.900 0.030 0.000 1.130 218 Y CA 1.172 59.207 58.100 -0.108 0.000 1.179 218 Y CB -0.277 37.868 38.460 -0.525 0.000 0.998 218 Y HN -0.062 nan 8.280 nan 0.000 0.532 219 S N 0.163 115.835 115.700 -0.047 0.000 2.382 219 S HA -0.171 4.269 4.470 -0.049 0.000 0.228 219 S C 1.530 176.094 174.600 -0.061 0.000 1.027 219 S CA 1.383 59.514 58.200 -0.116 0.000 0.991 219 S CB -0.330 62.854 63.200 -0.026 0.000 0.823 219 S HN 0.505 nan 8.310 nan 0.000 0.469 220 D N 0.505 120.946 120.400 0.069 0.000 2.123 220 D HA -0.119 4.491 4.640 -0.049 0.000 0.196 220 D C 1.445 177.798 176.300 0.090 0.000 0.992 220 D CA 0.692 54.746 54.000 0.091 0.000 0.833 220 D CB -0.297 40.601 40.800 0.165 0.000 0.954 220 D HN 0.560 nan 8.370 nan 0.000 0.455 221 W N 1.885 123.176 121.300 -0.014 0.000 2.381 221 W HA -0.139 4.492 4.660 -0.049 0.000 0.301 221 W C 1.610 177.987 176.519 -0.236 0.000 1.205 221 W CA 0.849 58.118 57.345 -0.126 0.000 1.285 221 W CB -0.014 29.527 29.460 0.135 0.000 1.133 221 W HN -0.053 nan 8.180 nan 0.000 0.521 222 K N 0.418 120.592 120.400 -0.377 0.000 2.209 222 K HA -0.181 4.109 4.320 -0.049 0.000 0.204 222 K C 1.460 177.850 176.600 -0.350 0.000 1.048 222 K CA 1.504 57.512 56.287 -0.466 0.000 0.940 222 K CB -0.257 31.974 32.500 -0.449 0.000 0.729 222 K HN 0.248 nan 8.250 nan 0.000 0.451 223 E N 0.514 120.563 120.200 -0.252 0.000 2.476 223 E HA 0.015 4.335 4.350 -0.049 0.000 0.191 223 E C -0.526 175.961 176.600 -0.188 0.000 1.064 223 E CA -0.033 56.262 56.400 -0.174 0.000 0.866 223 E CB 0.261 29.906 29.700 -0.092 0.000 0.952 223 E HN 0.105 nan 8.360 nan 0.000 0.492 224 K N 0.459 120.671 120.400 -0.314 0.000 3.129 224 K HA -0.212 4.079 4.320 -0.049 0.000 0.273 224 K C -0.616 175.878 176.600 -0.177 0.000 1.123 224 K CA 0.612 56.711 56.287 -0.312 0.000 0.800 224 K CB -1.506 30.842 32.500 -0.255 0.000 1.238 224 K HN 0.143 nan 8.250 nan 0.000 0.492 225 K N 1.592 121.881 120.400 -0.185 0.000 2.480 225 K HA 0.021 4.312 4.320 -0.049 0.000 0.241 225 K C 1.263 177.634 176.600 -0.382 0.000 1.261 225 K CA 0.485 56.551 56.287 -0.368 0.000 1.193 225 K CB -0.097 32.165 32.500 -0.397 0.000 1.598 225 K HN 0.275 nan 8.250 nan 0.000 0.278 226 T N -2.474 111.994 114.554 -0.142 0.000 3.215 226 T HA -0.083 4.237 4.350 -0.049 0.000 0.254 226 T C 1.301 176.086 174.700 0.141 0.000 1.149 226 T CA 0.134 62.287 62.100 0.089 0.000 1.042 226 T CB -0.447 68.503 68.868 0.136 0.000 0.966 226 T HN 0.521 nan 8.240 nan 0.000 0.534 227 Y N 0.323 120.727 120.300 0.174 0.000 2.490 227 Y HA 0.582 5.103 4.550 -0.049 0.000 0.281 227 Y C 0.429 176.407 175.900 0.130 0.000 1.174 227 Y CA -1.418 56.757 58.100 0.125 0.000 1.295 227 Y CB -0.601 37.906 38.460 0.080 0.000 1.062 227 Y HN 0.147 nan 8.280 nan 0.000 0.522 228 L N 1.109 122.280 121.223 -0.087 0.000 2.387 228 L HA 0.330 4.640 4.340 -0.049 0.000 0.266 228 L C -0.012 176.872 176.870 0.023 0.000 1.059 228 L CA -1.067 53.781 54.840 0.013 0.000 0.801 228 L CB 0.525 42.558 42.059 -0.044 0.000 1.223 228 L HN 0.056 nan 8.230 nan 0.000 0.456 229 N N 1.942 120.604 118.700 -0.063 0.000 2.482 229 N HA 0.142 4.852 4.740 -0.049 0.000 0.260 229 N C -1.739 173.503 175.510 -0.447 0.000 1.236 229 N CA -1.204 51.715 53.050 -0.217 0.000 0.938 229 N CB 0.859 39.243 38.487 -0.173 0.000 1.128 229 N HN 0.397 nan 8.380 nan 0.000 0.448 230 P HA 0.059 nan 4.420 nan 0.000 0.251 230 P C 0.687 177.610 177.300 -0.628 0.000 1.223 230 P CA 0.489 63.143 63.100 -0.743 0.000 0.796 230 P CB 0.100 31.246 31.700 -0.923 0.000 1.068 231 W N 2.044 123.272 121.300 -0.120 0.000 2.342 231 W HA -0.087 4.543 4.660 -0.050 0.000 0.297 231 W C 2.441 178.926 176.519 -0.056 0.000 1.213 231 W CA 0.919 58.213 57.345 -0.086 0.000 1.251 231 W CB -1.064 28.408 29.460 0.020 0.000 1.136 231 W HN -0.026 nan 8.180 nan 0.000 0.526 232 K N 1.590 122.049 120.400 0.099 0.000 2.280 232 K HA -0.180 4.110 4.320 -0.049 0.000 0.202 232 K C 1.481 178.089 176.600 0.015 0.000 1.047 232 K CA 1.418 57.751 56.287 0.077 0.000 0.942 232 K CB -0.186 32.357 32.500 0.071 0.000 0.739 232 K HN 0.115 nan 8.250 nan 0.000 0.457 233 K N 0.186 120.556 120.400 -0.050 0.000 2.418 233 K HA 0.134 4.424 4.320 -0.049 0.000 0.195 233 K C 0.132 176.686 176.600 -0.077 0.000 1.035 233 K CA 0.214 56.456 56.287 -0.074 0.000 1.003 233 K CB 0.304 32.728 32.500 -0.127 0.000 0.793 233 K HN 0.158 nan 8.250 nan 0.000 0.494 234 I N 1.608 122.139 120.570 -0.064 0.000 2.359 234 I HA 0.059 4.199 4.170 -0.049 0.000 0.294 234 I C 0.042 176.122 176.117 -0.062 0.000 0.987 234 I CA -0.954 60.291 61.300 -0.093 0.000 1.225 234 I CB 1.214 39.151 38.000 -0.105 0.000 1.366 234 I HN 0.006 nan 8.210 nan 0.000 0.466 235 D N 3.405 123.748 120.400 -0.094 0.000 2.390 235 D HA -0.053 4.558 4.640 -0.049 0.000 0.236 235 D C 1.394 177.661 176.300 -0.055 0.000 1.189 235 D CA 0.343 54.311 54.000 -0.054 0.000 0.887 235 D CB 1.069 41.844 40.800 -0.042 0.000 1.198 235 D HN 0.602 nan 8.370 nan 0.000 0.444 236 S N 2.018 117.718 115.700 0.001 0.000 2.383 236 S HA -0.242 4.199 4.470 -0.049 0.000 0.229 236 S C 1.975 176.584 174.600 0.015 0.000 1.030 236 S CA 0.991 59.207 58.200 0.026 0.000 1.002 236 S CB -0.647 62.581 63.200 0.047 0.000 0.829 236 S HN 0.550 nan 8.310 nan 0.000 0.467 237 A N 3.424 126.252 122.820 0.013 0.000 1.841 237 A HA 0.082 4.372 4.320 -0.049 0.000 0.214 237 A C 0.481 178.004 177.584 -0.102 0.000 1.195 237 A CA 1.401 53.478 52.037 0.066 0.000 0.611 237 A CB -1.667 17.478 19.000 0.242 0.000 0.835 237 A HN 0.605 nan 8.150 nan 0.000 0.443 238 P HA -0.101 nan 4.420 nan 0.000 0.221 238 P C 1.590 178.630 177.300 -0.433 0.000 1.150 238 P CA 0.802 63.310 63.100 -0.986 0.000 0.800 238 P CB -0.130 30.561 31.700 -1.681 0.000 0.787 239 L N 0.376 121.459 121.223 -0.234 0.000 2.083 239 L HA -0.057 4.254 4.340 -0.049 0.000 0.209 239 L C 2.470 179.368 176.870 0.047 0.000 1.083 239 L CA 1.830 56.626 54.840 -0.073 0.000 0.752 239 L CB -1.488 40.587 42.059 0.026 0.000 0.899 239 L HN -0.100 nan 8.230 nan 0.000 0.433 240 A N -0.820 122.056 122.820 0.095 0.000 1.933 240 A HA -0.190 4.101 4.320 -0.049 0.000 0.218 240 A C 2.205 179.875 177.584 0.143 0.000 1.175 240 A CA 1.811 53.950 52.037 0.171 0.000 0.628 240 A CB -0.900 18.171 19.000 0.118 0.000 0.814 240 A HN 0.471 nan 8.150 nan 0.000 0.444 241 L N -0.276 120.993 121.223 0.077 0.000 2.056 241 L HA -0.047 4.264 4.340 -0.049 0.000 0.207 241 L C 2.192 179.089 176.870 0.045 0.000 1.078 241 L CA 1.596 56.489 54.840 0.088 0.000 0.749 241 L CB -0.537 41.583 42.059 0.102 0.000 0.901 241 L HN 0.380 nan 8.230 nan 0.000 0.433 242 L N -1.100 120.095 121.223 -0.046 0.000 2.131 242 L HA -0.227 4.084 4.340 -0.049 0.000 0.210 242 L C 2.611 179.537 176.870 0.092 0.000 1.092 242 L CA 0.921 55.714 54.840 -0.078 0.000 0.759 242 L CB -0.904 41.041 42.059 -0.189 0.000 0.903 242 L HN 0.417 nan 8.230 nan 0.000 0.435 243 H N 0.502 119.682 119.070 0.183 0.000 2.421 243 H HA -0.121 4.405 4.556 -0.049 0.000 0.298 243 H C 2.082 177.478 175.328 0.114 0.000 1.087 243 H CA 1.257 57.400 56.048 0.159 0.000 1.330 243 H CB 0.204 29.954 29.762 -0.020 0.000 1.388 243 H HN 0.380 nan 8.280 nan 0.000 0.526 244 K N -0.198 120.328 120.400 0.210 0.000 2.262 244 K HA 0.061 4.352 4.320 -0.049 0.000 0.200 244 K C 2.174 178.868 176.600 0.158 0.000 1.049 244 K CA 0.398 56.779 56.287 0.157 0.000 0.979 244 K CB 0.542 33.120 32.500 0.130 0.000 0.773 244 K HN 0.168 nan 8.250 nan 0.000 0.474 245 I N 1.004 121.654 120.570 0.132 0.000 2.339 245 I HA -0.140 4.001 4.170 -0.049 0.000 0.245 245 I C 1.059 177.219 176.117 0.072 0.000 1.096 245 I CA 0.793 62.156 61.300 0.106 0.000 1.408 245 I CB 0.085 38.114 38.000 0.049 0.000 1.092 245 I HN 0.005 nan 8.210 nan 0.000 0.423 246 L N 2.417 123.630 121.223 -0.016 0.000 2.672 246 L HA 0.165 4.475 4.340 -0.049 0.000 0.238 246 L C -0.514 176.629 176.870 0.455 0.000 1.392 246 L CA -0.300 54.427 54.840 -0.188 0.000 1.238 246 L CB -0.494 41.325 42.059 -0.400 0.000 1.548 246 L HN -0.031 nan 8.230 nan 0.000 0.423 247 V N 0.478 120.688 119.914 0.492 0.000 2.407 247 V HA 0.053 4.144 4.120 -0.049 0.000 0.278 247 V C 1.258 177.679 176.094 0.545 0.000 1.037 247 V CA -0.354 62.207 62.300 0.434 0.000 0.900 247 V CB 1.856 33.839 31.823 0.266 0.000 0.983 247 V HN 0.482 nan 8.190 nan 0.000 0.459 248 E N 5.184 125.636 120.200 0.421 0.000 2.049 248 E HA -0.226 4.095 4.350 -0.049 0.000 0.198 248 E C 1.216 177.904 176.600 0.147 0.000 1.007 248 E CA 1.530 58.104 56.400 0.290 0.000 0.809 248 E CB -0.091 29.727 29.700 0.197 0.000 0.749 248 E HN 0.731 nan 8.360 nan 0.000 0.450 249 N N 0.861 119.639 118.700 0.129 0.000 2.416 249 N HA 0.014 4.725 4.740 -0.049 0.000 0.265 249 N C -1.918 173.657 175.510 0.109 0.000 1.195 249 N CA -1.657 51.446 53.050 0.088 0.000 0.943 249 N CB 1.161 39.690 38.487 0.069 0.000 1.115 249 N HN 0.048 nan 8.380 nan 0.000 0.481 250 P HA -0.058 nan 4.420 nan 0.000 0.222 250 P C 0.605 177.957 177.300 0.088 0.000 1.147 250 P CA 0.863 64.027 63.100 0.107 0.000 0.790 250 P CB 0.345 32.101 31.700 0.094 0.000 0.780 251 S N -0.203 115.539 115.700 0.071 0.000 2.461 251 S HA 0.103 4.543 4.470 -0.049 0.000 0.228 251 S C 2.010 176.636 174.600 0.043 0.000 1.005 251 S CA 0.917 59.141 58.200 0.040 0.000 0.942 251 S CB -0.409 62.816 63.200 0.041 0.000 0.776 251 S HN 0.215 nan 8.310 nan 0.000 0.514 252 A N 1.077 123.936 122.820 0.064 0.000 2.169 252 A HA 0.247 4.538 4.320 -0.049 0.000 0.210 252 A C 1.087 178.724 177.584 0.088 0.000 1.168 252 A CA -0.205 51.871 52.037 0.065 0.000 0.813 252 A CB -0.083 18.954 19.000 0.062 0.000 0.861 252 A HN 0.346 nan 8.150 nan 0.000 0.481 253 R N 0.402 120.973 120.500 0.119 0.000 2.679 253 R HA 0.229 4.540 4.340 -0.049 0.000 0.268 253 R C -0.045 176.328 176.300 0.123 0.000 1.044 253 R CA -0.195 55.999 56.100 0.156 0.000 1.105 253 R CB 0.156 30.584 30.300 0.213 0.000 0.989 253 R HN 0.429 nan 8.270 nan 0.000 0.447 254 I N 3.392 124.039 120.570 0.129 0.000 2.752 254 I HA -0.053 4.087 4.170 -0.049 0.000 0.287 254 I C 0.400 176.579 176.117 0.104 0.000 1.188 254 I CA 0.465 61.829 61.300 0.106 0.000 1.427 254 I CB 0.794 38.861 38.000 0.112 0.000 1.365 254 I HN 0.822 nan 8.210 nan 0.000 0.585 255 T N 4.284 118.884 114.554 0.076 0.000 2.881 255 T HA 0.361 4.681 4.350 -0.049 0.000 0.278 255 T C 1.370 176.108 174.700 0.064 0.000 0.982 255 T CA -0.688 61.455 62.100 0.071 0.000 0.989 255 T CB 1.354 70.251 68.868 0.049 0.000 1.058 255 T HN 0.537 nan 8.240 nan 0.000 0.529 256 I N 0.839 121.450 120.570 0.068 0.000 2.208 256 I HA -0.051 4.089 4.170 -0.049 0.000 0.245 256 I C -0.714 175.392 176.117 -0.018 0.000 1.097 256 I CA 0.908 62.225 61.300 0.029 0.000 1.363 256 I CB -1.403 36.621 38.000 0.041 0.000 1.051 256 I HN 0.505 nan 8.210 nan 0.000 0.413 257 P HA -0.148 nan 4.420 nan 0.000 0.218 257 P C 0.950 178.238 177.300 -0.021 0.000 1.148 257 P CA 1.459 64.555 63.100 -0.007 0.000 0.822 257 P CB -0.017 31.692 31.700 0.016 0.000 0.784 258 D N -1.293 119.105 120.400 -0.003 0.000 2.213 258 D HA 0.004 4.615 4.640 -0.049 0.000 0.205 258 D C 1.972 178.265 176.300 -0.012 0.000 0.961 258 D CA 0.613 54.617 54.000 0.006 0.000 0.853 258 D CB -0.452 40.367 40.800 0.031 0.000 0.967 258 D HN 0.182 nan 8.370 nan 0.000 0.496 259 I N 0.978 121.528 120.570 -0.033 0.000 2.264 259 I HA -0.252 3.888 4.170 -0.049 0.000 0.248 259 I C 2.068 177.972 176.117 -0.356 0.000 1.111 259 I CA 1.141 62.398 61.300 -0.072 0.000 1.382 259 I CB -0.079 37.914 38.000 -0.010 0.000 1.060 259 I HN -0.102 nan 8.210 nan 0.000 0.418 260 K N 0.732 120.879 120.400 -0.421 0.000 2.360 260 K HA -0.137 4.153 4.320 -0.049 0.000 0.201 260 K C 1.604 178.123 176.600 -0.134 0.000 1.046 260 K CA 0.951 56.935 56.287 -0.504 0.000 0.945 260 K CB 0.007 32.368 32.500 -0.231 0.000 0.750 260 K HN 0.334 nan 8.250 nan 0.000 0.464 261 K N 0.674 121.042 120.400 -0.052 0.000 2.374 261 K HA 0.005 4.295 4.320 -0.049 0.000 0.196 261 K C -0.028 176.625 176.600 0.089 0.000 1.023 261 K CA -0.086 56.223 56.287 0.037 0.000 1.103 261 K CB 0.242 32.760 32.500 0.030 0.000 0.848 261 K HN 0.131 nan 8.250 nan 0.000 0.528 262 D N 1.019 121.487 120.400 0.114 0.000 2.423 262 D HA -0.046 4.564 4.640 -0.049 0.000 0.238 262 D C 1.207 177.650 176.300 0.238 0.000 1.142 262 D CA 0.021 54.135 54.000 0.190 0.000 0.884 262 D CB 0.975 41.923 40.800 0.248 0.000 1.199 262 D HN -0.046 nan 8.370 nan 0.000 0.438 263 R N 2.764 123.390 120.500 0.211 0.000 2.073 263 R HA -0.162 4.148 4.340 -0.049 0.000 0.234 263 R C 1.755 178.200 176.300 0.241 0.000 1.134 263 R CA 1.536 57.752 56.100 0.193 0.000 0.952 263 R CB -0.401 29.995 30.300 0.161 0.000 0.850 263 R HN 0.797 nan 8.270 nan 0.000 0.433 264 W N 0.301 121.677 121.300 0.127 0.000 2.358 264 W HA -0.235 4.395 4.660 -0.050 0.000 0.303 264 W C 1.829 178.448 176.519 0.167 0.000 1.208 264 W CA 1.566 58.975 57.345 0.107 0.000 1.274 264 W CB -0.625 28.872 29.460 0.062 0.000 1.138 264 W HN 0.189 nan 8.180 nan 0.000 0.515 265 Y N 1.438 121.819 120.300 0.135 0.000 2.241 265 Y HA -0.276 4.244 4.550 -0.050 0.000 0.286 265 Y C 1.810 177.721 175.900 0.019 0.000 1.166 265 Y CA 2.351 60.487 58.100 0.059 0.000 1.203 265 Y CB -0.503 38.116 38.460 0.265 0.000 0.977 265 Y HN -0.055 nan 8.280 nan 0.000 0.529 266 N N 0.410 119.192 118.700 0.137 0.000 2.235 266 N HA 0.006 4.716 4.740 -0.049 0.000 0.209 266 N C -0.321 175.166 175.510 -0.039 0.000 1.122 266 N CA 0.093 53.173 53.050 0.050 0.000 0.845 266 N CB 0.184 38.739 38.487 0.113 0.000 1.004 266 N HN 0.251 nan 8.380 nan 0.000 0.499 267 K N 2.492 122.815 120.400 -0.128 0.000 2.312 267 K HA 0.224 4.514 4.320 -0.049 0.000 0.287 267 K C -2.575 173.940 176.600 -0.141 0.000 1.062 267 K CA -1.517 54.702 56.287 -0.112 0.000 0.934 267 K CB 0.835 33.267 32.500 -0.114 0.000 1.027 267 K HN -0.172 nan 8.250 nan 0.000 0.478 268 P HA 0.098 nan 4.420 nan 0.000 0.271 268 P C -1.067 176.190 177.300 -0.071 0.000 1.226 268 P CA 0.077 63.135 63.100 -0.071 0.000 0.765 268 P CB 0.549 32.225 31.700 -0.040 0.000 0.835 269 L N 3.290 124.459 121.223 -0.089 0.000 2.388 269 L HA 0.654 4.965 4.340 -0.049 0.000 0.264 269 L C 0.087 176.922 176.870 -0.059 0.000 0.998 269 L CA -0.783 54.016 54.840 -0.069 0.000 0.817 269 L CB 2.565 44.566 42.059 -0.095 0.000 1.338 269 L HN 0.257 nan 8.230 nan 0.000 0.414 270 K N 1.754 122.132 120.400 -0.038 0.000 2.543 270 K HA 0.340 4.631 4.320 -0.049 0.000 0.255 270 K C -1.365 175.219 176.600 -0.026 0.000 0.934 270 K CA -0.782 55.483 56.287 -0.036 0.000 0.810 270 K CB 2.129 34.611 32.500 -0.029 0.000 1.315 270 K HN 0.394 nan 8.250 nan 0.000 0.433 271 K N 1.765 122.147 120.400 -0.030 0.000 2.349 271 K HA 0.428 4.719 4.320 -0.049 0.000 0.288 271 K C -0.282 176.309 176.600 -0.016 0.000 1.058 271 K CA 0.121 56.395 56.287 -0.022 0.000 0.953 271 K CB 1.162 33.646 32.500 -0.027 0.000 0.997 271 K HN 0.802 nan 8.250 nan 0.000 0.477 272 G N 0.000 108.794 108.800 -0.010 0.000 5.446 272 G HA2 0.000 3.930 3.960 -0.049 0.000 0.244 272 G HA3 0.000 3.930 3.960 -0.049 0.000 0.244 272 G CA 0.000 nan 45.100 nan 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925