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 3pw3_1_B DATA FIRST_RESID 32 DATA SEQUENCE EGFVFTTVKE NPITSVKNQN RAGTCWCYSS YSFLESELLR XGKGEYDLSE DATA SEQUENCE XFTVYNTYLD RADAAVRTHG DVSFSQGGSF YDALYGXETF GLVPEEEXRP DATA SEQUENCE GXXYADTLSN HTELSALTDA XVAAIAKGKL RKLQSDENNA XLWKKAVAAV DATA SEQUENCE HQIYLGVPPE KFTYKGKEYT PKSFFESTGL KASDYVSLTS YTHHPFYTQF DATA SEQUENCE PLEIQDNWRH GXSYNLPLDE FXEVFDNAIN TGYTIAWGSD VSESGFTRDG DATA SEQUENCE VAVXPXXXXX XXXXGSDXAH WLXXXXXXKK LNTKPQPQKW CTQAERQLAY DATA SEQUENCE DNYETTDDHG XQIYGIAKDQ EGNEYYXVKN SWGTNSKYNG IWYASKAFVR DATA SEQUENCE YKTXNIVVHK DALPKAIKAK LGIK 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.506 176.600 -0.157 0.000 1.382 32 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 32 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 33 G N -0.106 108.582 108.800 -0.187 0.000 3.247 33 G HA2 0.803 4.763 3.960 -0.000 0.000 0.199 33 G HA3 0.803 4.763 3.960 -0.000 0.000 0.199 33 G C -0.905 173.751 174.900 -0.406 0.000 1.172 33 G CA -0.667 44.291 45.100 -0.236 0.000 0.844 33 G HN 0.395 nan 8.290 nan 0.000 0.619 34 F N 0.035 119.855 119.950 -0.216 0.000 2.420 34 F HA 0.600 5.127 4.527 -0.000 0.000 0.342 34 F C 0.064 175.524 175.800 -0.568 0.000 1.113 34 F CA -0.543 57.160 58.000 -0.496 0.000 1.059 34 F CB 2.409 41.002 39.000 -0.678 0.000 1.128 34 F HN 0.052 nan 8.300 nan 0.000 0.475 35 V N 4.516 124.134 119.914 -0.493 0.000 2.483 35 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 35 V C -0.756 174.991 176.094 -0.578 0.000 1.027 35 V CA -0.906 61.154 62.300 -0.400 0.000 0.855 35 V CB 1.241 32.945 31.823 -0.197 0.000 0.995 35 V HN 0.439 nan 8.190 nan 0.000 0.424 36 F N 1.836 121.606 119.950 -0.300 0.000 2.450 36 F HA 0.684 5.211 4.527 -0.000 0.000 0.332 36 F C 0.725 176.401 175.800 -0.206 0.000 1.093 36 F CA -0.463 57.288 58.000 -0.416 0.000 1.003 36 F CB 2.150 40.571 39.000 -0.965 0.000 1.151 36 F HN 0.327 nan 8.300 nan 0.000 0.474 37 T N 1.290 115.885 114.554 0.067 0.000 2.809 37 T HA 0.277 4.627 4.350 -0.000 0.000 0.284 37 T C -0.260 174.487 174.700 0.079 0.000 0.992 37 T CA -0.742 61.393 62.100 0.059 0.000 0.957 37 T CB 1.106 69.994 68.868 0.032 0.000 0.942 37 T HN 0.449 nan 8.240 nan 0.000 0.439 38 T N 3.070 117.670 114.554 0.077 0.000 2.853 38 T HA 0.123 4.473 4.350 -0.000 0.000 0.298 38 T C 1.527 176.253 174.700 0.045 0.000 0.978 38 T CA -0.236 61.902 62.100 0.063 0.000 1.152 38 T CB 0.648 69.552 68.868 0.059 0.000 0.914 38 T HN 0.368 nan 8.240 nan 0.000 0.539 39 V N 3.091 123.026 119.914 0.035 0.000 2.492 39 V HA 0.220 4.340 4.120 -0.000 0.000 0.241 39 V C 0.805 176.913 176.094 0.025 0.000 1.041 39 V CA 1.016 63.332 62.300 0.028 0.000 1.057 39 V CB -0.081 31.755 31.823 0.022 0.000 0.711 39 V HN 0.771 nan 8.190 nan 0.000 0.468 40 K N 0.614 121.026 120.400 0.019 0.000 2.543 40 K HA 0.439 4.759 4.320 -0.000 0.000 0.255 40 K C -1.613 174.994 176.600 0.013 0.000 0.934 40 K CA -0.559 55.742 56.287 0.024 0.000 0.810 40 K CB 2.030 34.550 32.500 0.032 0.000 1.315 40 K HN 0.472 nan 8.250 nan 0.000 0.433 41 E N 2.554 122.776 120.200 0.036 0.000 2.356 41 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 41 E C -1.150 175.522 176.600 0.120 0.000 0.904 41 E CA -1.160 55.279 56.400 0.066 0.000 0.757 41 E CB 1.504 31.261 29.700 0.095 0.000 1.232 41 E HN 0.377 nan 8.360 nan 0.000 0.442 42 N N 1.887 120.696 118.700 0.180 0.000 2.443 42 N HA 0.423 5.163 4.740 -0.000 0.000 0.293 42 N C -2.567 173.022 175.510 0.132 0.000 1.159 42 N CA -1.908 51.216 53.050 0.123 0.000 0.904 42 N CB 1.170 39.708 38.487 0.085 0.000 1.214 42 N HN 0.365 nan 8.380 nan 0.000 0.513 43 P HA 0.187 nan 4.420 nan 0.000 0.268 43 P C -0.437 176.841 177.300 -0.037 0.000 1.204 43 P CA 0.127 63.229 63.100 0.003 0.000 0.768 43 P CB 0.410 32.100 31.700 -0.017 0.000 0.842 44 I N -1.200 119.312 120.570 -0.096 0.000 3.002 44 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 44 I C 0.177 176.236 176.117 -0.096 0.000 1.087 44 I CA -1.007 60.204 61.300 -0.149 0.000 1.017 44 I CB 2.288 40.063 38.000 -0.375 0.000 1.226 44 I HN 0.232 nan 8.210 nan 0.000 0.443 45 T N 0.077 114.592 114.554 -0.064 0.000 2.810 45 T HA 0.403 4.753 4.350 -0.000 0.000 0.277 45 T C 0.518 175.203 174.700 -0.026 0.000 0.973 45 T CA -0.280 61.807 62.100 -0.022 0.000 0.949 45 T CB 0.947 69.824 68.868 0.016 0.000 1.075 45 T HN 0.881 nan 8.240 nan 0.000 0.537 46 S N -0.279 115.426 115.700 0.008 0.000 2.576 46 S HA 0.261 4.731 4.470 -0.000 0.000 0.272 46 S C 0.195 174.817 174.600 0.037 0.000 1.352 46 S CA -1.028 57.184 58.200 0.020 0.000 1.021 46 S CB -0.070 63.153 63.200 0.038 0.000 0.887 46 S HN 0.666 nan 8.310 nan 0.000 0.542 47 V N 3.694 123.635 119.914 0.045 0.000 2.521 47 V HA 0.234 4.353 4.120 -0.000 0.000 0.286 47 V C 0.529 176.675 176.094 0.086 0.000 1.034 47 V CA -0.138 62.202 62.300 0.068 0.000 1.045 47 V CB 0.218 32.095 31.823 0.089 0.000 0.974 47 V HN 0.774 nan 8.190 nan 0.000 0.480 48 K N 3.397 123.855 120.400 0.097 0.000 2.210 48 K HA 0.482 4.802 4.320 -0.000 0.000 0.236 48 K C -0.352 176.249 176.600 0.002 0.000 1.016 48 K CA -0.951 55.395 56.287 0.099 0.000 0.913 48 K CB 0.921 33.566 32.500 0.242 0.000 1.141 48 K HN 0.538 nan 8.250 nan 0.000 0.462 49 N N 1.603 120.253 118.700 -0.084 0.000 2.540 49 N HA 0.029 4.769 4.740 -0.000 0.000 0.275 49 N C 0.336 175.636 175.510 -0.351 0.000 1.053 49 N CA -0.134 52.842 53.050 -0.123 0.000 0.876 49 N CB 1.143 39.631 38.487 0.002 0.000 1.284 49 N HN 0.556 nan 8.380 nan 0.000 0.518 50 Q N 2.368 121.855 119.800 -0.522 0.000 2.369 50 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 50 Q C 0.517 176.392 176.000 -0.207 0.000 0.963 50 Q CA 0.596 56.029 55.803 -0.616 0.000 0.894 50 Q CB -0.030 28.433 28.738 -0.458 0.000 0.965 50 Q HN 0.608 nan 8.270 nan 0.000 0.475 51 N N 1.396 120.031 118.700 -0.109 0.000 1.188 51 N HA -0.303 4.437 4.740 -0.000 0.000 0.128 51 N C -0.897 174.560 175.510 -0.088 0.000 0.759 51 N CA 2.238 55.245 53.050 -0.072 0.000 0.905 51 N CB -0.808 37.657 38.487 -0.036 0.000 1.156 51 N HN 0.407 nan 8.380 nan 0.000 0.553 52 R N 0.870 121.320 120.500 -0.083 0.000 3.956 52 R HA 0.651 4.991 4.340 -0.000 0.000 0.237 52 R C -0.824 175.414 176.300 -0.105 0.000 1.552 52 R CA 0.418 56.469 56.100 -0.082 0.000 1.529 52 R CB -0.022 30.245 30.300 -0.054 0.000 1.376 52 R HN 0.479 nan 8.270 nan 0.000 0.733 53 A N -0.638 122.126 122.820 -0.093 0.000 2.594 53 A HA 0.501 4.821 4.320 -0.000 0.000 0.296 53 A C 0.099 177.714 177.584 0.051 0.000 1.061 53 A CA -0.740 51.263 52.037 -0.057 0.000 0.689 53 A CB 1.334 20.157 19.000 -0.294 0.000 1.280 53 A HN 0.413 nan 8.150 nan 0.000 0.406 54 G N 0.733 109.616 108.800 0.137 0.000 3.574 54 G HA2 0.380 4.340 3.960 -0.000 0.000 0.262 54 G HA3 0.380 4.340 3.960 -0.000 0.000 0.262 54 G C 0.571 175.640 174.900 0.282 0.000 1.231 54 G CA 0.774 45.992 45.100 0.196 0.000 1.608 54 G HN 1.315 nan 8.290 nan 0.000 0.628 55 T N -2.873 111.776 114.554 0.158 0.000 3.223 55 T HA -0.004 4.346 4.350 -0.000 0.000 0.259 55 T C 2.194 176.751 174.700 -0.237 0.000 1.015 55 T CA 0.302 62.346 62.100 -0.093 0.000 0.908 55 T CB -0.757 68.106 68.868 -0.009 0.000 1.054 55 T HN 0.453 nan 8.240 nan 0.000 0.567 56 C N 0.433 119.725 119.300 -0.014 0.000 2.410 56 C HA -0.017 4.443 4.460 -0.000 0.000 0.281 56 C C 2.607 177.539 174.990 -0.097 0.000 1.318 56 C CA -0.039 58.946 59.018 -0.055 0.000 1.776 56 C CB -1.894 25.738 27.740 -0.181 0.000 1.942 56 C HN 0.838 nan 8.230 nan 0.000 0.508 57 W N 0.729 121.989 121.300 -0.066 0.000 2.342 57 W HA -0.151 4.509 4.660 -0.000 0.000 0.297 57 W C 2.340 178.833 176.519 -0.044 0.000 1.213 57 W CA 1.082 58.354 57.345 -0.121 0.000 1.251 57 W CB -1.690 27.665 29.460 -0.175 0.000 1.136 57 W HN 0.486 nan 8.180 nan 0.000 0.526 58 C N 0.325 119.093 119.300 -0.886 0.000 2.505 58 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 58 C C 2.802 177.414 174.990 -0.630 0.000 1.316 58 C CA 0.632 59.067 59.018 -0.970 0.000 1.720 58 C CB -1.440 25.340 27.740 -1.600 0.000 2.050 58 C HN 0.312 nan 8.230 nan 0.000 0.493 59 Y N 2.089 122.150 120.300 -0.399 0.000 2.181 59 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 59 Y C 3.004 178.880 175.900 -0.039 0.000 1.146 59 Y CA 2.329 60.331 58.100 -0.164 0.000 1.164 59 Y CB -0.462 37.927 38.460 -0.117 0.000 0.982 59 Y HN 0.501 nan 8.280 nan 0.000 0.515 60 S N -1.608 114.162 115.700 0.118 0.000 2.383 60 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 60 S C 2.128 176.844 174.600 0.194 0.000 1.026 60 S CA 1.252 59.546 58.200 0.157 0.000 0.981 60 S CB -0.795 62.511 63.200 0.176 0.000 0.818 60 S HN 0.302 nan 8.310 nan 0.000 0.472 61 S N 0.734 116.558 115.700 0.206 0.000 2.383 61 S HA -0.015 4.455 4.470 -0.000 0.000 0.229 61 S C 1.576 176.395 174.600 0.365 0.000 1.030 61 S CA 1.229 59.576 58.200 0.245 0.000 1.002 61 S CB -0.510 62.825 63.200 0.226 0.000 0.829 61 S HN 0.604 nan 8.310 nan 0.000 0.467 62 Y N 1.614 121.948 120.300 0.056 0.000 2.337 62 Y HA 0.157 4.707 4.550 -0.000 0.000 0.293 62 Y C 2.802 178.720 175.900 0.031 0.000 1.123 62 Y CA -0.338 57.769 58.100 0.012 0.000 1.201 62 Y CB -1.098 37.321 38.460 -0.067 0.000 1.011 62 Y HN 0.168 nan 8.280 nan 0.000 0.545 63 S N 0.279 116.112 115.700 0.222 0.000 2.368 63 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 63 S C 1.901 176.576 174.600 0.124 0.000 1.030 63 S CA 1.349 59.634 58.200 0.142 0.000 0.999 63 S CB -0.675 62.603 63.200 0.131 0.000 0.844 63 S HN 0.480 nan 8.310 nan 0.000 0.459 64 F N 2.259 122.219 119.950 0.016 0.000 2.075 64 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 64 F C 1.805 177.582 175.800 -0.039 0.000 1.113 64 F CA 1.323 59.305 58.000 -0.029 0.000 1.218 64 F CB -0.467 38.468 39.000 -0.108 0.000 0.984 64 F HN 0.077 nan 8.300 nan 0.000 0.472 65 L N 0.074 121.228 121.223 -0.114 0.000 2.131 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 65 L C 2.327 179.050 176.870 -0.245 0.000 1.092 65 L CA 1.579 56.256 54.840 -0.271 0.000 0.759 65 L CB -0.743 41.250 42.059 -0.111 0.000 0.903 65 L HN 0.219 nan 8.230 nan 0.000 0.435 66 E N -0.531 119.584 120.200 -0.142 0.000 2.106 66 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 66 E C 2.333 178.873 176.600 -0.100 0.000 0.984 66 E CA 1.226 57.567 56.400 -0.098 0.000 0.806 66 E CB 0.021 29.711 29.700 -0.017 0.000 0.750 66 E HN 0.297 nan 8.360 nan 0.000 0.458 67 S N 0.631 116.253 115.700 -0.129 0.000 2.382 67 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 67 S C 1.718 176.205 174.600 -0.188 0.000 1.027 67 S CA 0.773 58.893 58.200 -0.134 0.000 0.991 67 S CB -0.093 63.044 63.200 -0.106 0.000 0.823 67 S HN 0.230 nan 8.310 nan 0.000 0.469 68 E N 1.191 121.212 120.200 -0.298 0.000 2.077 68 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 68 E C 2.098 178.602 176.600 -0.159 0.000 0.989 68 E CA 0.777 57.029 56.400 -0.246 0.000 0.800 68 E CB -0.399 29.134 29.700 -0.278 0.000 0.746 68 E HN 0.464 nan 8.360 nan 0.000 0.452 69 L N 0.436 121.560 121.223 -0.164 0.000 2.083 69 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 69 L C 2.611 179.448 176.870 -0.056 0.000 1.083 69 L CA 0.723 55.485 54.840 -0.131 0.000 0.752 69 L CB -0.386 41.549 42.059 -0.208 0.000 0.899 69 L HN 0.099 nan 8.230 nan 0.000 0.433 70 L N -0.717 120.476 121.223 -0.050 0.000 2.017 70 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 70 L C 2.002 178.828 176.870 -0.074 0.000 1.073 70 L CA 0.721 55.538 54.840 -0.037 0.000 0.745 70 L CB -0.372 41.665 42.059 -0.037 0.000 0.894 70 L HN 0.251 nan 8.230 nan 0.000 0.432 74 K N 0.890 121.304 120.400 0.022 0.000 2.367 74 K HA 0.397 4.717 4.320 -0.000 0.000 0.194 74 K C 1.354 178.051 176.600 0.162 0.000 1.027 74 K CA 0.635 56.978 56.287 0.093 0.000 1.075 74 K CB 1.320 33.876 32.500 0.094 0.000 0.845 74 K HN 0.989 nan 8.250 nan 0.000 0.529 75 G N 2.129 110.987 108.800 0.096 0.000 2.660 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 75 G C -1.081 173.890 174.900 0.120 0.000 1.345 75 G CA -0.501 44.636 45.100 0.062 0.000 0.877 75 G HN 0.238 nan 8.290 nan 0.000 0.549 76 E N -0.184 120.034 120.200 0.030 0.000 2.174 76 E HA 0.608 4.958 4.350 -0.000 0.000 0.282 76 E C -1.031 175.574 176.600 0.008 0.000 0.992 76 E CA -0.608 55.825 56.400 0.054 0.000 0.803 76 E CB 0.539 30.246 29.700 0.011 0.000 1.090 76 E HN 0.429 nan 8.360 nan 0.000 0.396 77 Y N 2.022 122.326 120.300 0.006 0.000 2.524 77 Y HA 0.295 4.845 4.550 -0.000 0.000 0.344 77 Y C -0.335 175.565 175.900 -0.000 0.000 1.012 77 Y CA -0.993 57.118 58.100 0.018 0.000 1.068 77 Y CB 1.898 40.329 38.460 -0.048 0.000 1.249 77 Y HN 0.449 nan 8.280 nan 0.000 0.468 78 D N 2.592 123.087 120.400 0.158 0.000 2.420 78 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 78 D C -1.342 174.976 176.300 0.029 0.000 1.185 78 D CA -0.181 53.869 54.000 0.082 0.000 0.904 78 D CB 0.473 41.315 40.800 0.070 0.000 1.102 78 D HN 0.463 nan 8.370 nan 0.000 0.534 79 L N 1.502 122.706 121.223 -0.032 0.000 2.357 79 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 79 L C 0.931 177.796 176.870 -0.008 0.000 1.080 79 L CA -0.817 53.938 54.840 -0.143 0.000 0.803 79 L CB 1.516 43.225 42.059 -0.584 0.000 1.174 79 L HN 0.270 nan 8.230 nan 0.000 0.443 80 S N 1.506 117.209 115.700 0.005 0.000 2.416 80 S HA 0.145 4.615 4.470 -0.000 0.000 0.302 80 S C 0.126 174.847 174.600 0.202 0.000 1.120 80 S CA -0.724 57.511 58.200 0.060 0.000 1.067 80 S CB -0.138 63.050 63.200 -0.020 0.000 1.057 80 S HN 0.515 nan 8.310 nan 0.000 0.518 84 T N 0.973 115.551 114.554 0.041 0.000 2.896 84 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 84 T C 1.851 176.479 174.700 -0.120 0.000 1.050 84 T CA 1.653 63.729 62.100 -0.040 0.000 1.140 84 T CB -0.258 68.676 68.868 0.111 0.000 0.877 84 T HN 0.128 nan 8.240 nan 0.000 0.457 85 V N 0.983 120.781 119.914 -0.194 0.000 2.287 85 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 85 V C 2.010 177.827 176.094 -0.461 0.000 1.053 85 V CA 1.821 63.922 62.300 -0.332 0.000 1.027 85 V CB -0.732 30.891 31.823 -0.332 0.000 0.646 85 V HN 0.535 nan 8.190 nan 0.000 0.447 86 Y N 1.856 121.938 120.300 -0.363 0.000 2.053 86 Y HA -0.342 4.208 4.550 -0.000 0.000 0.277 86 Y C 2.354 177.995 175.900 -0.432 0.000 1.159 86 Y CA 2.535 60.446 58.100 -0.315 0.000 1.125 86 Y CB -0.608 37.704 38.460 -0.247 0.000 0.969 86 Y HN 0.350 nan 8.280 nan 0.000 0.492 87 N N -1.037 117.317 118.700 -0.577 0.000 2.188 87 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 87 N C 1.637 176.778 175.510 -0.615 0.000 1.018 87 N CA 1.903 54.381 53.050 -0.953 0.000 0.858 87 N CB -0.270 37.120 38.487 -1.829 0.000 0.989 87 N HN 0.351 nan 8.380 nan 0.000 0.426 88 T N -0.001 114.378 114.554 -0.290 0.000 2.746 88 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 88 T C 1.199 175.964 174.700 0.109 0.000 1.039 88 T CA 1.022 63.153 62.100 0.051 0.000 1.142 88 T CB -0.349 68.611 68.868 0.153 0.000 0.866 88 T HN 0.239 nan 8.240 nan 0.000 0.444 89 Y N 1.495 121.731 120.300 -0.107 0.000 2.274 89 Y HA 0.082 4.632 4.550 -0.000 0.000 0.290 89 Y C 2.218 178.011 175.900 -0.179 0.000 1.145 89 Y CA -0.276 57.749 58.100 -0.125 0.000 1.203 89 Y CB -1.077 37.305 38.460 -0.129 0.000 0.984 89 Y HN 0.212 nan 8.280 nan 0.000 0.533 90 L N -0.600 120.469 121.223 -0.256 0.000 2.093 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 90 L C 1.920 178.740 176.870 -0.084 0.000 1.085 90 L CA 1.442 56.125 54.840 -0.262 0.000 0.755 90 L CB -0.515 41.283 42.059 -0.434 0.000 0.904 90 L HN 0.063 nan 8.230 nan 0.000 0.435 91 D N -0.171 120.228 120.400 -0.001 0.000 2.144 91 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 91 D C 2.264 178.481 176.300 -0.139 0.000 0.978 91 D CA 0.866 54.930 54.000 0.107 0.000 0.833 91 D CB -0.066 40.956 40.800 0.371 0.000 0.961 91 D HN 0.142 nan 8.370 nan 0.000 0.470 92 R N 0.473 120.765 120.500 -0.348 0.000 2.096 92 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 92 R C 2.046 178.150 176.300 -0.327 0.000 1.127 92 R CA 1.265 56.793 56.100 -0.953 0.000 0.968 92 R CB -0.070 29.764 30.300 -0.777 0.000 0.861 92 R HN 0.094 nan 8.270 nan 0.000 0.440 93 A N 0.822 123.646 122.820 0.006 0.000 1.902 93 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 93 A C 1.783 179.381 177.584 0.024 0.000 1.181 93 A CA 1.994 53.980 52.037 -0.085 0.000 0.623 93 A CB -0.727 18.222 19.000 -0.085 0.000 0.818 93 A HN 0.547 nan 8.150 nan 0.000 0.443 94 D N -0.344 120.136 120.400 0.134 0.000 2.117 94 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 94 D C 1.989 178.311 176.300 0.035 0.000 0.987 94 D CA 1.703 55.828 54.000 0.208 0.000 0.829 94 D CB -0.186 40.696 40.800 0.137 0.000 0.961 94 D HN 0.345 nan 8.370 nan 0.000 0.460 95 A N 0.442 123.213 122.820 -0.081 0.000 1.902 95 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 95 A C 2.395 179.908 177.584 -0.118 0.000 1.181 95 A CA 2.132 54.120 52.037 -0.083 0.000 0.623 95 A CB -1.135 17.770 19.000 -0.159 0.000 0.818 95 A HN 0.351 nan 8.150 nan 0.000 0.443 96 A N -0.598 122.109 122.820 -0.188 0.000 1.877 96 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 96 A C 2.247 179.691 177.584 -0.233 0.000 1.186 96 A CA 1.897 53.823 52.037 -0.184 0.000 0.620 96 A CB -0.949 17.937 19.000 -0.191 0.000 0.822 96 A HN 0.397 nan 8.150 nan 0.000 0.443 97 V N -0.000 119.733 119.914 -0.301 0.000 2.358 97 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 97 V C 2.616 178.488 176.094 -0.370 0.000 1.047 97 V CA 2.105 64.149 62.300 -0.427 0.000 1.035 97 V CB -0.802 30.642 31.823 -0.632 0.000 0.658 97 V HN 0.513 nan 8.190 nan 0.000 0.452 98 R N 0.530 120.916 120.500 -0.189 0.000 2.120 98 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 98 R C 2.047 178.264 176.300 -0.139 0.000 1.123 98 R CA 1.827 57.842 56.100 -0.142 0.000 0.975 98 R CB -0.580 29.715 30.300 -0.008 0.000 0.866 98 R HN 0.701 nan 8.270 nan 0.000 0.446 99 T N -2.698 111.803 114.554 -0.089 0.000 3.206 99 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 99 T C 0.063 174.804 174.700 0.070 0.000 1.042 99 T CA -0.339 61.778 62.100 0.028 0.000 0.931 99 T CB -0.190 68.706 68.868 0.047 0.000 1.029 99 T HN 0.314 nan 8.240 nan 0.000 0.564 100 H N 0.852 119.878 119.070 -0.073 0.000 2.690 100 H HA -0.223 4.333 4.556 -0.000 0.000 0.309 100 H C 1.552 176.827 175.328 -0.088 0.000 1.138 100 H CA 1.039 57.033 56.048 -0.091 0.000 1.142 100 H CB -1.796 27.926 29.762 -0.068 0.000 1.410 100 H HN 0.892 nan 8.280 nan 0.000 0.409 101 G N -0.695 108.078 108.800 -0.046 0.000 2.194 101 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.236 101 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.236 101 G C 0.843 175.728 174.900 -0.026 0.000 0.987 101 G CA 0.564 45.631 45.100 -0.054 0.000 0.635 101 G HN 0.462 nan 8.290 nan 0.000 0.520 102 D N 0.336 120.737 120.400 0.002 0.000 2.084 102 D HA 0.033 4.673 4.640 -0.000 0.000 0.194 102 D C 1.734 178.041 176.300 0.012 0.000 0.990 102 D CA 1.216 55.226 54.000 0.015 0.000 0.826 102 D CB -0.218 40.605 40.800 0.040 0.000 0.971 102 D HN 0.380 nan 8.370 nan 0.000 0.453 103 V N 2.260 122.178 119.914 0.007 0.000 2.450 103 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 103 V C 0.615 176.668 176.094 -0.068 0.000 1.019 103 V CA -0.271 62.020 62.300 -0.015 0.000 1.062 103 V CB 0.340 32.134 31.823 -0.047 0.000 0.979 103 V HN 0.193 nan 8.190 nan 0.000 0.477 104 S N 5.497 121.161 115.700 -0.060 0.000 2.576 104 S HA 0.424 4.894 4.470 -0.000 0.000 0.276 104 S C -0.691 173.846 174.600 -0.106 0.000 1.339 104 S CA -0.458 57.703 58.200 -0.066 0.000 1.039 104 S CB 0.609 63.770 63.200 -0.065 0.000 0.902 104 S HN 0.524 nan 8.310 nan 0.000 0.516 105 F N 2.771 122.590 119.950 -0.218 0.000 2.375 105 F HA 0.594 5.121 4.527 -0.000 0.000 0.361 105 F C 0.171 175.835 175.800 -0.227 0.000 1.117 105 F CA 0.041 57.882 58.000 -0.265 0.000 1.037 105 F CB 0.828 39.681 39.000 -0.245 0.000 1.192 105 F HN 0.996 nan 8.300 nan 0.000 0.452 106 S N 3.377 118.586 115.700 -0.819 0.000 2.727 106 S HA 0.310 4.780 4.470 -0.000 0.000 0.278 106 S C -0.028 174.190 174.600 -0.638 0.000 1.186 106 S CA -0.850 56.999 58.200 -0.584 0.000 0.836 106 S CB 1.693 64.730 63.200 -0.272 0.000 1.186 106 S HN 0.618 nan 8.310 nan 0.000 0.499 107 Q N 0.056 119.664 119.800 -0.319 0.000 2.389 107 Q HA 0.209 4.549 4.340 -0.000 0.000 0.204 107 Q C 1.220 177.422 176.000 0.336 0.000 0.944 107 Q CA 0.719 56.483 55.803 -0.065 0.000 0.908 107 Q CB -0.310 28.487 28.738 0.099 0.000 1.002 107 Q HN 0.775 nan 8.270 nan 0.000 0.493 108 G N -0.120 108.760 108.800 0.135 0.000 2.570 108 G HA2 0.478 4.438 3.960 -0.000 0.000 0.276 108 G HA3 0.478 4.438 3.960 -0.000 0.000 0.276 108 G C -0.002 174.673 174.900 -0.376 0.000 1.346 108 G CA 0.233 45.405 45.100 0.120 0.000 1.034 108 G HN 0.325 nan 8.290 nan 0.000 0.512 109 G N -1.905 106.404 108.800 -0.819 0.000 2.348 109 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 109 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 109 G C -0.694 173.739 174.900 -0.779 0.000 1.258 109 G CA 0.544 44.877 45.100 -1.278 0.000 0.868 109 G HN 1.689 nan 8.290 nan 0.000 0.488 110 S N -1.470 113.827 115.700 -0.672 0.000 2.661 110 S HA 0.675 5.145 4.470 -0.000 0.000 0.285 110 S C 0.466 174.985 174.600 -0.136 0.000 1.138 110 S CA -0.542 57.415 58.200 -0.405 0.000 0.855 110 S CB 1.365 64.357 63.200 -0.346 0.000 1.136 110 S HN 0.544 nan 8.310 nan 0.000 0.484 111 F N 0.204 120.174 119.950 0.032 0.000 2.161 111 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 111 F C 2.212 178.054 175.800 0.070 0.000 1.089 111 F CA 1.361 59.390 58.000 0.048 0.000 1.282 111 F CB -1.132 37.851 39.000 -0.028 0.000 1.010 111 F HN 0.803 nan 8.300 nan 0.000 0.485 112 Y N 1.341 121.679 120.300 0.062 0.000 2.274 112 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 112 Y C 2.051 177.938 175.900 -0.022 0.000 1.145 112 Y CA 1.344 59.441 58.100 -0.005 0.000 1.203 112 Y CB -0.715 37.678 38.460 -0.111 0.000 0.984 112 Y HN -0.002 nan 8.280 nan 0.000 0.533 113 D N 0.094 120.363 120.400 -0.219 0.000 2.123 113 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 113 D C 2.264 178.586 176.300 0.037 0.000 0.992 113 D CA 1.604 55.454 54.000 -0.250 0.000 0.833 113 D CB -0.480 40.077 40.800 -0.405 0.000 0.954 113 D HN 0.482 nan 8.370 nan 0.000 0.455 114 A N 0.422 123.349 122.820 0.178 0.000 1.930 114 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 114 A C 2.426 180.098 177.584 0.147 0.000 1.175 114 A CA 0.737 52.908 52.037 0.223 0.000 0.627 114 A CB -0.605 18.533 19.000 0.230 0.000 0.815 114 A HN 0.183 nan 8.150 nan 0.000 0.443 115 L N -2.256 119.014 121.223 0.079 0.000 2.072 115 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 115 L C 2.581 179.397 176.870 -0.091 0.000 1.079 115 L CA 1.638 56.507 54.840 0.049 0.000 0.752 115 L CB -0.700 41.452 42.059 0.155 0.000 0.906 115 L HN 0.580 nan 8.230 nan 0.000 0.436 116 Y N 1.063 121.093 120.300 -0.450 0.000 2.181 116 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 116 Y C 1.793 177.460 175.900 -0.388 0.000 1.146 116 Y CA 0.741 58.521 58.100 -0.532 0.000 1.164 116 Y CB -0.664 37.272 38.460 -0.873 0.000 0.982 116 Y HN 0.039 nan 8.280 nan 0.000 0.515 120 T N 0.204 114.298 114.554 -0.767 0.000 3.004 120 T HA 0.146 4.496 4.350 -0.000 0.000 0.243 120 T C 1.413 175.776 174.700 -0.562 0.000 1.020 120 T CA 0.729 62.321 62.100 -0.847 0.000 1.145 120 T CB -0.052 67.901 68.868 -1.524 0.000 0.876 120 T HN -0.046 nan 8.240 nan 0.000 0.449 121 F N 1.278 121.163 119.950 -0.108 0.000 2.582 121 F HA 0.517 5.044 4.527 -0.000 0.000 0.290 121 F C 1.737 177.678 175.800 0.236 0.000 1.115 121 F CA 0.046 58.090 58.000 0.074 0.000 1.445 121 F CB -0.482 38.542 39.000 0.041 0.000 1.126 121 F HN 0.398 nan 8.300 nan 0.000 0.574 122 G N 0.797 109.741 108.800 0.241 0.000 2.526 122 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.250 122 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.250 122 G C -1.375 173.721 174.900 0.326 0.000 1.289 122 G CA -0.794 44.444 45.100 0.229 0.000 0.947 122 G HN 0.140 nan 8.290 nan 0.000 0.517 123 L N -0.377 120.994 121.223 0.247 0.000 2.409 123 L HA 0.825 5.165 4.340 -0.000 0.000 0.262 123 L C 0.228 177.064 176.870 -0.056 0.000 0.992 123 L CA -1.172 53.763 54.840 0.160 0.000 0.817 123 L CB 2.261 44.462 42.059 0.236 0.000 1.350 123 L HN 1.391 nan 8.230 nan 0.000 0.411 124 V N -0.316 119.361 119.914 -0.395 0.000 3.007 124 V HA 0.722 4.842 4.120 -0.000 0.000 0.311 124 V C -2.797 172.897 176.094 -0.667 0.000 1.120 124 V CA -2.385 59.429 62.300 -0.810 0.000 0.980 124 V CB 2.079 33.218 31.823 -1.140 0.000 1.033 124 V HN 0.476 nan 8.190 nan 0.000 0.429 125 P HA 0.239 nan 4.420 nan 0.000 0.271 125 P C 0.576 177.654 177.300 -0.370 0.000 1.218 125 P CA 0.158 62.893 63.100 -0.609 0.000 0.780 125 P CB 0.892 32.135 31.700 -0.762 0.000 0.901 126 E N 2.991 123.084 120.200 -0.178 0.000 2.086 126 E HA -0.295 4.054 4.350 -0.000 0.000 0.200 126 E C 1.527 178.063 176.600 -0.106 0.000 1.012 126 E CA 2.037 58.381 56.400 -0.092 0.000 0.812 126 E CB -0.480 29.210 29.700 -0.016 0.000 0.743 126 E HN 0.534 nan 8.360 nan 0.000 0.453 127 E N 0.522 120.659 120.200 -0.104 0.000 2.333 127 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 127 E C 0.298 176.819 176.600 -0.132 0.000 1.007 127 E CA 0.672 57.023 56.400 -0.082 0.000 0.845 127 E CB -0.201 29.478 29.700 -0.035 0.000 0.766 127 E HN 0.276 nan 8.360 nan 0.000 0.507 131 P HA 0.291 nan 4.420 nan 0.000 0.268 131 P C 0.216 177.506 177.300 -0.016 0.000 1.205 131 P CA 0.540 63.700 63.100 0.100 0.000 0.771 131 P CB 0.627 32.425 31.700 0.162 0.000 0.858 136 A N -0.385 122.429 122.820 -0.009 0.000 2.872 136 A HA -0.175 4.145 4.320 -0.000 0.000 0.273 136 A C -0.326 177.272 177.584 0.024 0.000 1.442 136 A CA 1.754 53.796 52.037 0.008 0.000 0.801 136 A CB -1.952 17.075 19.000 0.044 0.000 1.031 136 A HN 0.547 nan 8.150 nan 0.000 0.582 137 D N -2.005 118.379 120.400 -0.026 0.000 2.533 137 D HA 0.711 5.351 4.640 -0.000 0.000 0.247 137 D C 1.309 177.590 176.300 -0.032 0.000 1.056 137 D CA 0.529 54.543 54.000 0.024 0.000 1.054 137 D CB 1.325 42.216 40.800 0.152 0.000 1.400 137 D HN 0.509 nan 8.370 nan 0.000 0.533 138 T N -2.488 112.074 114.554 0.014 0.000 3.040 138 T HA 0.427 4.777 4.350 -0.000 0.000 0.266 138 T C 0.457 175.181 174.700 0.040 0.000 1.005 138 T CA -0.113 61.994 62.100 0.012 0.000 0.906 138 T CB 0.013 68.893 68.868 0.021 0.000 1.082 138 T HN 0.139 nan 8.240 nan 0.000 0.531 139 L N 0.927 122.190 121.223 0.067 0.000 2.354 139 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 139 L C -0.240 176.721 176.870 0.152 0.000 1.008 139 L CA -1.227 53.665 54.840 0.086 0.000 0.819 139 L CB 2.275 44.372 42.059 0.062 0.000 1.339 139 L HN -0.054 nan 8.230 nan 0.000 0.420 140 S N 1.793 117.567 115.700 0.122 0.000 2.549 140 S HA 0.158 4.628 4.470 -0.000 0.000 0.283 140 S C -0.207 174.455 174.600 0.103 0.000 1.320 140 S CA -0.167 58.114 58.200 0.134 0.000 1.058 140 S CB 0.100 63.184 63.200 -0.193 0.000 0.882 140 S HN 0.519 nan 8.310 nan 0.000 0.498 141 N N 1.259 120.115 118.700 0.258 0.000 2.581 141 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 141 N C -0.964 174.623 175.510 0.128 0.000 1.124 141 N CA -0.372 52.714 53.050 0.060 0.000 0.833 141 N CB 0.575 39.056 38.487 -0.011 0.000 1.338 141 N HN 0.725 nan 8.380 nan 0.000 0.533 142 H N 1.285 120.363 119.070 0.013 0.000 2.505 142 H HA 0.160 4.716 4.556 -0.000 0.000 0.286 142 H C 0.679 175.956 175.328 -0.086 0.000 1.072 142 H CA -0.113 55.934 56.048 -0.002 0.000 1.141 142 H CB 0.843 30.668 29.762 0.104 0.000 1.550 142 H HN 0.412 nan 8.280 nan 0.000 0.547 143 T N 0.314 114.871 114.554 0.006 0.000 2.746 143 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 143 T C 1.877 176.513 174.700 -0.106 0.000 1.039 143 T CA 1.395 63.466 62.100 -0.047 0.000 1.142 143 T CB 0.146 68.984 68.868 -0.050 0.000 0.866 143 T HN 0.525 nan 8.240 nan 0.000 0.444 144 E N 0.451 120.559 120.200 -0.153 0.000 2.072 144 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 144 E C 2.201 178.541 176.600 -0.434 0.000 0.982 144 E CA 0.553 56.825 56.400 -0.214 0.000 0.803 144 E CB -0.171 29.453 29.700 -0.126 0.000 0.755 144 E HN 0.256 nan 8.360 nan 0.000 0.453 145 L N 0.971 121.805 121.223 -0.649 0.000 2.013 145 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 145 L C 2.260 178.889 176.870 -0.401 0.000 1.073 145 L CA 2.128 56.490 54.840 -0.796 0.000 0.753 145 L CB -0.817 40.887 42.059 -0.591 0.000 0.890 145 L HN 0.025 nan 8.230 nan 0.000 0.432 146 S N -0.369 115.196 115.700 -0.225 0.000 2.382 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 146 S C 2.085 176.621 174.600 -0.107 0.000 1.027 146 S CA 1.007 59.130 58.200 -0.128 0.000 0.991 146 S CB -0.594 62.549 63.200 -0.095 0.000 0.823 146 S HN 0.714 nan 8.310 nan 0.000 0.469 147 A N 1.420 124.162 122.820 -0.130 0.000 1.883 147 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 147 A C 2.114 179.636 177.584 -0.103 0.000 1.186 147 A CA 1.289 53.267 52.037 -0.100 0.000 0.624 147 A CB -0.711 18.232 19.000 -0.094 0.000 0.822 147 A HN 0.458 nan 8.150 nan 0.000 0.444 148 L N -0.492 120.639 121.223 -0.153 0.000 2.044 148 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 148 L C 3.066 179.865 176.870 -0.118 0.000 1.075 148 L CA 1.859 56.621 54.840 -0.130 0.000 0.747 148 L CB -0.850 41.114 42.059 -0.157 0.000 0.903 148 L HN 0.651 nan 8.230 nan 0.000 0.435 149 T N -4.184 110.287 114.554 -0.139 0.000 2.857 149 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 149 T C 1.461 176.098 174.700 -0.105 0.000 1.048 149 T CA 1.031 63.064 62.100 -0.112 0.000 1.139 149 T CB -0.350 68.469 68.868 -0.081 0.000 0.874 149 T HN 0.153 nan 8.240 nan 0.000 0.455 150 D N 2.700 123.119 120.400 0.031 0.000 2.123 150 D HA 0.121 4.761 4.640 -0.000 0.000 0.196 150 D C 1.488 177.745 176.300 -0.071 0.000 0.992 150 D CA 1.211 55.243 54.000 0.053 0.000 0.833 150 D CB -0.784 40.050 40.800 0.057 0.000 0.954 150 D HN 0.684 nan 8.370 nan 0.000 0.455 154 A N 0.590 123.266 122.820 -0.241 0.000 1.933 154 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 154 A C 2.164 179.647 177.584 -0.169 0.000 1.175 154 A CA 2.542 54.474 52.037 -0.175 0.000 0.628 154 A CB -0.527 18.405 19.000 -0.113 0.000 0.814 154 A HN 0.980 nan 8.150 nan 0.000 0.444 155 A N -0.364 122.357 122.820 -0.165 0.000 2.019 155 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 155 A C 1.957 179.434 177.584 -0.178 0.000 1.164 155 A CA 1.550 53.504 52.037 -0.139 0.000 0.644 155 A CB -0.340 18.595 19.000 -0.108 0.000 0.805 155 A HN 0.425 nan 8.150 nan 0.000 0.449 156 I N -0.786 119.618 120.570 -0.276 0.000 2.385 156 I HA -0.034 4.136 4.170 -0.000 0.000 0.244 156 I C 2.865 178.770 176.117 -0.353 0.000 1.089 156 I CA 1.329 62.403 61.300 -0.377 0.000 1.410 156 I CB -1.617 35.968 38.000 -0.692 0.000 1.117 156 I HN 0.311 nan 8.210 nan 0.000 0.429 157 A N 0.575 123.170 122.820 -0.375 0.000 1.969 157 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 157 A C 2.068 179.563 177.584 -0.149 0.000 1.169 157 A CA 1.347 53.200 52.037 -0.307 0.000 0.635 157 A CB -0.246 18.566 19.000 -0.313 0.000 0.810 157 A HN 0.374 nan 8.150 nan 0.000 0.445 158 K N -0.916 119.408 120.400 -0.127 0.000 2.413 158 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 158 K C 0.902 177.466 176.600 -0.061 0.000 1.041 158 K CA 0.211 56.457 56.287 -0.069 0.000 1.082 158 K CB 0.915 33.373 32.500 -0.070 0.000 0.871 158 K HN 0.389 nan 8.250 nan 0.000 0.535 159 G N 0.740 109.493 108.800 -0.077 0.000 2.543 159 G HA2 0.097 4.057 3.960 -0.000 0.000 0.267 159 G HA3 0.097 4.057 3.960 -0.000 0.000 0.267 159 G C 0.146 175.020 174.900 -0.044 0.000 1.406 159 G CA -0.246 44.816 45.100 -0.064 0.000 1.048 159 G HN -0.048 nan 8.290 nan 0.000 0.548 160 K N -0.964 119.411 120.400 -0.041 0.000 2.373 160 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 160 K C 0.506 177.091 176.600 -0.025 0.000 1.025 160 K CA -0.207 56.063 56.287 -0.029 0.000 1.115 160 K CB 0.024 32.507 32.500 -0.027 0.000 0.858 160 K HN 0.223 nan 8.250 nan 0.000 0.525 161 L N 1.534 122.737 121.223 -0.034 0.000 2.499 161 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 161 L C 1.297 178.160 176.870 -0.012 0.000 1.195 161 L CA -0.014 54.810 54.840 -0.027 0.000 0.882 161 L CB 0.569 42.602 42.059 -0.044 0.000 1.133 161 L HN 0.103 nan 8.230 nan 0.000 0.483 162 R N 2.125 122.623 120.500 -0.003 0.000 2.237 162 R HA 0.150 4.490 4.340 -0.000 0.000 0.195 162 R C 0.242 176.551 176.300 0.015 0.000 0.956 162 R CA 0.362 56.466 56.100 0.007 0.000 1.029 162 R CB 0.277 30.578 30.300 0.002 0.000 0.972 162 R HN 0.480 nan 8.270 nan 0.000 0.493 163 K N 1.116 121.525 120.400 0.014 0.000 2.652 163 K HA 0.282 4.602 4.320 -0.000 0.000 0.249 163 K C -1.041 175.577 176.600 0.030 0.000 0.986 163 K CA -0.296 56.005 56.287 0.024 0.000 0.867 163 K CB 1.092 33.605 32.500 0.022 0.000 1.201 163 K HN -0.097 nan 8.250 nan 0.000 0.450 164 L N 3.335 124.585 121.223 0.045 0.000 2.417 164 L HA 0.248 4.588 4.340 -0.000 0.000 0.268 164 L C 0.585 177.508 176.870 0.090 0.000 1.158 164 L CA -0.480 54.407 54.840 0.078 0.000 0.819 164 L CB 0.918 43.054 42.059 0.129 0.000 1.112 164 L HN 0.543 nan 8.230 nan 0.000 0.458 165 Q N 1.238 121.096 119.800 0.095 0.000 2.299 165 Q HA 0.391 4.731 4.340 -0.000 0.000 0.246 165 Q C -0.490 175.548 176.000 0.063 0.000 0.935 165 Q CA -0.311 55.532 55.803 0.067 0.000 0.887 165 Q CB 1.702 30.473 28.738 0.054 0.000 1.223 165 Q HN 0.778 nan 8.270 nan 0.000 0.439 166 S N -0.110 115.612 115.700 0.037 0.000 2.588 166 S HA 0.473 4.943 4.470 -0.000 0.000 0.275 166 S C -1.029 173.577 174.600 0.010 0.000 1.130 166 S CA -1.139 57.072 58.200 0.018 0.000 0.855 166 S CB 1.551 64.763 63.200 0.020 0.000 1.116 166 S HN 0.643 nan 8.310 nan 0.000 0.472 167 D N 0.373 120.773 120.400 -0.000 0.000 2.478 167 D HA 0.323 4.963 4.640 -0.000 0.000 0.274 167 D C 0.649 176.951 176.300 0.003 0.000 1.234 167 D CA -0.482 53.518 54.000 0.001 0.000 1.069 167 D CB -0.027 40.770 40.800 -0.005 0.000 1.113 167 D HN 0.481 nan 8.370 nan 0.000 0.571 168 E N -1.094 119.108 120.200 0.004 0.000 2.274 168 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 168 E C 0.558 177.160 176.600 0.005 0.000 0.996 168 E CA 0.679 57.082 56.400 0.005 0.000 0.840 168 E CB -0.331 29.372 29.700 0.006 0.000 0.772 168 E HN 0.320 nan 8.360 nan 0.000 0.491 169 N N 1.167 119.869 118.700 0.002 0.000 2.276 169 N HA 0.036 4.776 4.740 -0.000 0.000 0.212 169 N C -0.442 175.068 175.510 0.001 0.000 1.127 169 N CA 0.034 53.086 53.050 0.002 0.000 0.834 169 N CB 0.315 38.803 38.487 0.001 0.000 1.014 169 N HN 0.042 nan 8.380 nan 0.000 0.491 170 N N -0.554 118.147 118.700 0.001 0.000 2.753 170 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 170 N C 0.130 175.634 175.510 -0.010 0.000 1.097 170 N CA 0.925 53.976 53.050 0.002 0.000 0.786 170 N CB -1.451 37.041 38.487 0.008 0.000 1.137 170 N HN 0.412 nan 8.380 nan 0.000 0.566 174 W N 1.496 122.776 121.300 -0.033 0.000 2.374 174 W HA -0.069 4.591 4.660 -0.000 0.000 0.288 174 W C 1.403 177.891 176.519 -0.052 0.000 1.218 174 W CA 1.298 58.614 57.345 -0.049 0.000 1.245 174 W CB -0.676 28.743 29.460 -0.069 0.000 1.126 174 W HN 0.167 nan 8.180 nan 0.000 0.545 175 K N 1.116 120.835 120.400 -1.134 0.000 2.097 175 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 175 K C 2.205 178.560 176.600 -0.408 0.000 1.050 175 K CA 1.815 57.475 56.287 -1.045 0.000 0.938 175 K CB -0.215 31.655 32.500 -1.049 0.000 0.718 175 K HN 0.098 nan 8.250 nan 0.000 0.442 176 K N 0.613 120.852 120.400 -0.268 0.000 2.057 176 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 176 K C 2.254 178.830 176.600 -0.039 0.000 1.049 176 K CA 1.311 57.529 56.287 -0.114 0.000 0.931 176 K CB -0.173 32.283 32.500 -0.075 0.000 0.714 176 K HN 0.117 nan 8.250 nan 0.000 0.440 177 A N 1.126 123.937 122.820 -0.015 0.000 1.877 177 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 177 A C 2.412 180.042 177.584 0.077 0.000 1.186 177 A CA 1.471 53.537 52.037 0.048 0.000 0.620 177 A CB -0.696 18.352 19.000 0.080 0.000 0.822 177 A HN 0.074 nan 8.150 nan 0.000 0.443 178 V N -0.158 119.807 119.914 0.084 0.000 2.427 178 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 178 V C 3.026 179.247 176.094 0.212 0.000 1.051 178 V CA 1.793 64.183 62.300 0.151 0.000 1.048 178 V CB -1.184 30.738 31.823 0.166 0.000 0.666 178 V HN 0.621 nan 8.190 nan 0.000 0.456 179 A N 0.190 123.050 122.820 0.067 0.000 1.877 179 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 179 A C 2.452 180.171 177.584 0.225 0.000 1.186 179 A CA 2.103 54.196 52.037 0.094 0.000 0.620 179 A CB -0.860 18.152 19.000 0.020 0.000 0.822 179 A HN 0.559 nan 8.150 nan 0.000 0.443 180 A N -0.661 122.248 122.820 0.148 0.000 1.908 180 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 180 A C 2.231 179.920 177.584 0.175 0.000 1.181 180 A CA 1.905 54.026 52.037 0.140 0.000 0.627 180 A CB -0.889 18.162 19.000 0.085 0.000 0.818 180 A HN 0.408 nan 8.150 nan 0.000 0.445 181 V N -0.779 119.244 119.914 0.181 0.000 2.379 181 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 181 V C 2.306 178.552 176.094 0.253 0.000 1.044 181 V CA 2.300 64.715 62.300 0.190 0.000 1.036 181 V CB -1.075 30.812 31.823 0.107 0.000 0.664 181 V HN 0.716 nan 8.190 nan 0.000 0.453 182 H N -0.060 119.153 119.070 0.240 0.000 2.387 182 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 182 H C 2.466 178.005 175.328 0.352 0.000 1.090 182 H CA 1.812 58.044 56.048 0.306 0.000 1.332 182 H CB -0.042 29.876 29.762 0.260 0.000 1.386 182 H HN 0.476 nan 8.280 nan 0.000 0.516 183 Q N -0.135 119.915 119.800 0.417 0.000 2.119 183 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 183 Q C 2.232 178.304 176.000 0.120 0.000 0.972 183 Q CA 1.223 57.142 55.803 0.194 0.000 0.847 183 Q CB -0.002 28.803 28.738 0.112 0.000 0.903 183 Q HN 0.517 nan 8.270 nan 0.000 0.433 184 I N -0.564 120.079 120.570 0.121 0.000 2.286 184 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 184 I C 1.422 177.474 176.117 -0.109 0.000 1.115 184 I CA 1.348 62.634 61.300 -0.024 0.000 1.392 184 I CB -0.031 37.926 38.000 -0.072 0.000 1.065 184 I HN 0.194 nan 8.210 nan 0.000 0.418 185 Y N -0.776 119.590 120.300 0.110 0.000 2.476 185 Y HA 0.132 4.682 4.550 -0.000 0.000 0.283 185 Y C 2.005 178.016 175.900 0.185 0.000 1.109 185 Y CA 0.552 58.755 58.100 0.171 0.000 1.246 185 Y CB 0.148 38.665 38.460 0.095 0.000 1.068 185 Y HN -0.008 nan 8.280 nan 0.000 0.552 186 L N -1.647 119.730 121.223 0.257 0.000 2.537 186 L HA 0.445 4.785 4.340 -0.000 0.000 0.224 186 L C 0.727 177.632 176.870 0.058 0.000 1.065 186 L CA 0.462 55.406 54.840 0.173 0.000 0.860 186 L CB 0.214 42.404 42.059 0.219 0.000 1.086 186 L HN 0.255 nan 8.230 nan 0.000 0.482 187 G N 0.013 108.822 108.800 0.016 0.000 2.440 187 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.684 187 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.684 187 G C -1.048 173.774 174.900 -0.130 0.000 1.309 187 G CA -0.952 44.117 45.100 -0.052 0.000 0.931 187 G HN -0.229 nan 8.290 nan 0.000 0.612 188 V N 2.861 122.708 119.914 -0.112 0.000 2.432 188 V HA 0.475 4.595 4.120 -0.000 0.000 0.271 188 V C -1.180 174.828 176.094 -0.143 0.000 1.046 188 V CA -0.817 61.402 62.300 -0.134 0.000 0.945 188 V CB 1.124 32.911 31.823 -0.060 0.000 0.992 188 V HN 0.722 nan 8.190 nan 0.000 0.471 189 P HA 0.268 nan 4.420 nan 0.000 0.271 189 P C -2.527 174.801 177.300 0.046 0.000 1.216 189 P CA -1.202 61.879 63.100 -0.033 0.000 0.771 189 P CB 0.212 31.898 31.700 -0.024 0.000 0.864 190 P HA 0.211 nan 4.420 nan 0.000 0.275 190 P C 0.400 177.797 177.300 0.162 0.000 1.227 190 P CA -0.079 63.071 63.100 0.084 0.000 0.781 190 P CB 1.584 33.319 31.700 0.058 0.000 0.906 191 E N 1.063 121.350 120.200 0.143 0.000 2.140 191 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 191 E C 0.299 176.980 176.600 0.134 0.000 0.973 191 E CA 0.808 57.292 56.400 0.140 0.000 0.829 191 E CB 0.233 29.991 29.700 0.096 0.000 0.781 191 E HN 0.453 nan 8.360 nan 0.000 0.466 192 K N 0.235 120.714 120.400 0.133 0.000 2.477 192 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 192 K C -0.887 175.816 176.600 0.171 0.000 0.952 192 K CA -0.638 55.676 56.287 0.044 0.000 0.826 192 K CB 2.397 34.897 32.500 -0.001 0.000 1.331 192 K HN -0.077 nan 8.250 nan 0.000 0.437 193 F N -2.530 117.434 119.950 0.023 0.000 2.773 193 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 193 F C -0.989 174.857 175.800 0.076 0.000 1.160 193 F CA -0.969 57.040 58.000 0.015 0.000 0.920 193 F CB 1.401 40.371 39.000 -0.049 0.000 1.323 193 F HN 0.186 nan 8.300 nan 0.000 0.457 194 T N 1.522 116.247 114.554 0.285 0.000 2.797 194 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 194 T C -2.112 172.825 174.700 0.394 0.000 0.991 194 T CA -0.386 61.847 62.100 0.222 0.000 0.979 194 T CB 0.875 69.807 68.868 0.108 0.000 0.943 194 T HN 0.660 nan 8.240 nan 0.000 0.444 195 Y N 2.591 123.064 120.300 0.289 0.000 2.331 195 Y HA 0.338 4.888 4.550 -0.000 0.000 0.326 195 Y C 0.082 176.129 175.900 0.244 0.000 1.020 195 Y CA -1.192 57.068 58.100 0.266 0.000 1.136 195 Y CB 0.854 39.499 38.460 0.307 0.000 1.157 195 Y HN 0.724 nan 8.280 nan 0.000 0.444 196 K N 4.884 125.104 120.400 -0.299 0.000 3.278 196 K HA -0.233 4.087 4.320 -0.000 0.000 0.270 196 K C 0.890 177.457 176.600 -0.055 0.000 0.955 196 K CA 1.099 57.236 56.287 -0.250 0.000 0.723 196 K CB -1.573 30.692 32.500 -0.392 0.000 1.382 196 K HN 1.396 nan 8.250 nan 0.000 0.461 197 G N -0.377 108.410 108.800 -0.021 0.000 2.179 197 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 197 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 197 G C -0.000 174.885 174.900 -0.024 0.000 0.977 197 G CA 0.848 45.937 45.100 -0.018 0.000 0.641 197 G HN 0.379 nan 8.290 nan 0.000 0.533 198 K N 0.394 120.791 120.400 -0.005 0.000 2.316 198 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 198 K C -0.386 176.061 176.600 -0.256 0.000 0.934 198 K CA -0.715 55.473 56.287 -0.166 0.000 0.802 198 K CB 1.521 33.857 32.500 -0.272 0.000 1.171 198 K HN 0.194 nan 8.250 nan 0.000 0.426 199 E N 2.497 122.492 120.200 -0.342 0.000 2.259 199 E HA 0.199 4.549 4.350 -0.000 0.000 0.281 199 E C -1.364 174.905 176.600 -0.552 0.000 1.027 199 E CA -0.345 55.863 56.400 -0.320 0.000 0.838 199 E CB 0.596 30.179 29.700 -0.195 0.000 1.066 199 E HN 0.373 nan 8.360 nan 0.000 0.401 200 Y N 0.798 120.832 120.300 -0.442 0.000 2.605 200 Y HA 0.301 4.851 4.550 -0.000 0.000 0.343 200 Y C 0.458 175.977 175.900 -0.634 0.000 1.036 200 Y CA -0.862 56.938 58.100 -0.501 0.000 1.065 200 Y CB 2.081 40.199 38.460 -0.570 0.000 1.288 200 Y HN 0.528 nan 8.280 nan 0.000 0.481 201 T N -2.420 112.067 114.554 -0.111 0.000 2.936 201 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 201 T C -2.349 172.431 174.700 0.134 0.000 1.003 201 T CA -2.335 59.752 62.100 -0.022 0.000 1.005 201 T CB 1.812 70.723 68.868 0.073 0.000 1.097 201 T HN 0.256 nan 8.240 nan 0.000 0.532 202 P HA -0.067 nan 4.420 nan 0.000 0.216 202 P C 1.485 178.966 177.300 0.301 0.000 1.150 202 P CA 1.046 64.308 63.100 0.270 0.000 0.837 202 P CB 0.106 31.898 31.700 0.154 0.000 0.786 203 K N 0.180 120.737 120.400 0.261 0.000 2.025 203 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 203 K C 2.188 178.956 176.600 0.279 0.000 1.049 203 K CA 2.075 58.521 56.287 0.265 0.000 0.933 203 K CB -0.424 32.191 32.500 0.192 0.000 0.714 203 K HN 0.142 nan 8.250 nan 0.000 0.438 204 S N -0.106 115.734 115.700 0.234 0.000 2.423 204 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 204 S C 1.890 176.671 174.600 0.302 0.000 1.014 204 S CA 0.584 58.926 58.200 0.236 0.000 0.965 204 S CB -0.541 62.785 63.200 0.209 0.000 0.785 204 S HN 0.394 nan 8.310 nan 0.000 0.495 205 F N 1.999 122.013 119.950 0.107 0.000 2.146 205 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 205 F C 1.852 177.617 175.800 -0.058 0.000 1.096 205 F CA 0.942 58.839 58.000 -0.171 0.000 1.275 205 F CB -0.717 38.183 39.000 -0.167 0.000 1.008 205 F HN 0.293 nan 8.300 nan 0.000 0.480 206 F N 1.480 121.409 119.950 -0.035 0.000 2.095 206 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 206 F C 2.208 177.920 175.800 -0.147 0.000 1.104 206 F CA 2.181 60.105 58.000 -0.127 0.000 1.232 206 F CB -0.886 38.112 39.000 -0.003 0.000 0.987 206 F HN 0.061 nan 8.300 nan 0.000 0.475 207 E N -0.001 120.015 120.200 -0.306 0.000 2.118 207 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 207 E C 2.352 178.763 176.600 -0.315 0.000 0.992 207 E CA 1.589 57.767 56.400 -0.369 0.000 0.804 207 E CB -0.351 29.300 29.700 -0.080 0.000 0.741 207 E HN 0.552 nan 8.360 nan 0.000 0.458 208 S N 0.398 115.963 115.700 -0.225 0.000 2.447 208 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 208 S C 2.131 176.568 174.600 -0.271 0.000 1.006 208 S CA 1.477 59.577 58.200 -0.166 0.000 0.957 208 S CB -0.613 62.563 63.200 -0.040 0.000 0.773 208 S HN 0.381 nan 8.310 nan 0.000 0.507 209 T N -2.423 111.853 114.554 -0.464 0.000 3.023 209 T HA 0.324 4.674 4.350 -0.000 0.000 0.266 209 T C 1.877 176.363 174.700 -0.357 0.000 1.093 209 T CA 1.130 62.939 62.100 -0.485 0.000 1.129 209 T CB -0.998 67.482 68.868 -0.647 0.000 0.899 209 T HN 1.286 nan 8.240 nan 0.000 0.491 210 G N 1.254 109.830 108.800 -0.372 0.000 2.184 210 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 210 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 210 G C 0.033 174.798 174.900 -0.225 0.000 0.975 210 G CA 0.329 45.271 45.100 -0.264 0.000 0.642 210 G HN 0.669 nan 8.290 nan 0.000 0.536 211 L N 0.092 121.149 121.223 -0.276 0.000 2.461 211 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 211 L C 0.711 177.618 176.870 0.061 0.000 1.197 211 L CA 0.337 55.160 54.840 -0.029 0.000 0.836 211 L CB 0.659 42.759 42.059 0.068 0.000 1.105 211 L HN 0.094 nan 8.230 nan 0.000 0.477 212 K N 1.611 122.144 120.400 0.221 0.000 2.443 212 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 212 K C 0.362 177.157 176.600 0.326 0.000 0.933 212 K CA -0.562 55.871 56.287 0.242 0.000 0.792 212 K CB 2.022 34.580 32.500 0.097 0.000 1.185 212 K HN 0.614 nan 8.250 nan 0.000 0.425 213 A N 1.570 124.578 122.820 0.314 0.000 1.940 213 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 213 A C 1.966 179.703 177.584 0.254 0.000 1.176 213 A CA 2.370 54.599 52.037 0.321 0.000 0.631 213 A CB -0.611 18.511 19.000 0.204 0.000 0.814 213 A HN 0.781 nan 8.150 nan 0.000 0.446 214 S N -0.292 115.487 115.700 0.132 0.000 2.507 214 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 214 S C 0.968 175.513 174.600 -0.092 0.000 0.988 214 S CA 1.212 59.440 58.200 0.045 0.000 0.944 214 S CB -0.391 62.828 63.200 0.032 0.000 0.762 214 S HN 0.493 nan 8.310 nan 0.000 0.526 215 D N 0.355 120.613 120.400 -0.236 0.000 2.348 215 D HA 0.113 4.753 4.640 -0.000 0.000 0.216 215 D C -0.463 175.258 176.300 -0.965 0.000 0.970 215 D CA 0.680 54.255 54.000 -0.708 0.000 0.889 215 D CB -0.062 40.149 40.800 -0.982 0.000 0.912 215 D HN 0.519 nan 8.370 nan 0.000 0.524 216 Y N -0.426 119.825 120.300 -0.083 0.000 2.409 216 Y HA 0.414 4.964 4.550 -0.000 0.000 0.339 216 Y C 0.355 176.267 175.900 0.021 0.000 1.033 216 Y CA -1.353 56.745 58.100 -0.004 0.000 1.094 216 Y CB 1.768 40.301 38.460 0.123 0.000 1.210 216 Y HN -0.334 nan 8.280 nan 0.000 0.456 217 V N -0.864 119.136 119.914 0.144 0.000 2.823 217 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 217 V C -0.361 175.811 176.094 0.130 0.000 1.072 217 V CA -0.947 61.440 62.300 0.146 0.000 0.937 217 V CB 1.684 33.547 31.823 0.067 0.000 1.013 217 V HN 0.702 nan 8.190 nan 0.000 0.430 218 S N 3.478 119.267 115.700 0.148 0.000 2.508 218 S HA 0.835 5.305 4.470 -0.000 0.000 0.284 218 S C -0.721 173.964 174.600 0.142 0.000 1.192 218 S CA -0.538 57.722 58.200 0.100 0.000 1.070 218 S CB 0.340 63.562 63.200 0.036 0.000 1.004 218 S HN 0.706 nan 8.310 nan 0.000 0.493 219 L N 3.089 124.401 121.223 0.149 0.000 2.370 219 L HA 0.723 5.063 4.340 -0.000 0.000 0.266 219 L C 0.149 177.136 176.870 0.196 0.000 1.002 219 L CA -0.654 54.317 54.840 0.218 0.000 0.818 219 L CB 2.404 44.657 42.059 0.323 0.000 1.325 219 L HN 0.675 nan 8.230 nan 0.000 0.418 220 T N -0.519 113.998 114.554 -0.062 0.000 2.681 220 T HA 0.565 4.915 4.350 -0.000 0.000 0.296 220 T C -1.643 172.593 174.700 -0.774 0.000 1.157 220 T CA -0.414 61.416 62.100 -0.450 0.000 1.025 220 T CB 1.991 70.740 68.868 -0.198 0.000 1.441 220 T HN 0.497 nan 8.240 nan 0.000 0.504 221 S N 1.184 116.313 115.700 -0.951 0.000 2.511 221 S HA 0.678 5.148 4.470 -0.000 0.000 0.233 221 S C -2.132 172.078 174.600 -0.649 0.000 1.104 221 S CA -0.443 57.358 58.200 -0.666 0.000 1.129 221 S CB -0.140 62.577 63.200 -0.804 0.000 1.159 221 S HN 0.522 nan 8.310 nan 0.000 0.451 222 Y N 0.543 120.891 120.300 0.079 0.000 2.588 222 Y HA 0.425 4.975 4.550 -0.000 0.000 0.343 222 Y C 1.317 177.184 175.900 -0.055 0.000 1.065 222 Y CA -0.781 57.372 58.100 0.089 0.000 1.038 222 Y CB 1.892 40.473 38.460 0.202 0.000 1.297 222 Y HN 0.498 nan 8.280 nan 0.000 0.467 223 T N -4.102 110.543 114.554 0.152 0.000 3.054 223 T HA -0.012 4.338 4.350 -0.000 0.000 0.255 223 T C 0.832 175.436 174.700 -0.159 0.000 1.035 223 T CA 0.448 62.450 62.100 -0.163 0.000 0.941 223 T CB -0.346 68.481 68.868 -0.068 0.000 1.026 223 T HN 0.793 nan 8.240 nan 0.000 0.533 224 H N 0.292 119.227 119.070 -0.226 0.000 2.547 224 H HA 0.220 4.776 4.556 -0.000 0.000 0.266 224 H C -0.052 174.832 175.328 -0.740 0.000 0.988 224 H CA 0.087 55.900 56.048 -0.392 0.000 1.147 224 H CB -0.338 29.222 29.762 -0.337 0.000 1.365 224 H HN 0.492 nan 8.280 nan 0.000 0.589 225 H N 0.137 118.760 119.070 -0.746 0.000 2.865 225 H HA 0.357 4.913 4.556 -0.000 0.000 0.372 225 H C -2.589 172.446 175.328 -0.489 0.000 1.173 225 H CA -1.935 53.721 56.048 -0.653 0.000 1.147 225 H CB 2.310 31.473 29.762 -0.999 0.000 1.805 225 H HN 0.135 nan 8.280 nan 0.000 0.553 226 P HA 0.037 nan 4.420 nan 0.000 0.272 226 P C -0.254 176.938 177.300 -0.180 0.000 1.223 226 P CA -0.117 62.850 63.100 -0.221 0.000 0.784 226 P CB 0.338 32.001 31.700 -0.063 0.000 0.923 227 F N 1.343 121.232 119.950 -0.101 0.000 2.496 227 F HA 0.088 4.615 4.527 -0.000 0.000 0.344 227 F C 1.045 176.734 175.800 -0.184 0.000 1.155 227 F CA 0.635 58.458 58.000 -0.294 0.000 1.302 227 F CB -0.694 37.946 39.000 -0.600 0.000 1.159 227 F HN 0.424 nan 8.300 nan 0.000 0.595 228 Y N -1.768 118.726 120.300 0.323 0.000 4.668 228 Y HA -0.253 4.297 4.550 -0.000 0.000 0.234 228 Y C 0.642 176.663 175.900 0.202 0.000 1.056 228 Y CA 0.087 58.322 58.100 0.225 0.000 2.025 228 Y CB -2.805 35.756 38.460 0.167 0.000 1.613 228 Y HN 0.645 nan 8.280 nan 0.000 0.653 229 T N -3.087 111.625 114.554 0.264 0.000 2.927 229 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 229 T C -0.246 174.517 174.700 0.105 0.000 1.040 229 T CA -1.074 61.129 62.100 0.172 0.000 1.010 229 T CB 2.694 71.630 68.868 0.115 0.000 1.177 229 T HN 0.175 nan 8.240 nan 0.000 0.546 230 Q N 0.386 120.164 119.800 -0.037 0.000 2.274 230 Q HA 0.685 5.025 4.340 -0.000 0.000 0.260 230 Q C -1.209 174.741 176.000 -0.084 0.000 0.974 230 Q CA -0.853 54.818 55.803 -0.220 0.000 0.876 230 Q CB 1.744 30.214 28.738 -0.446 0.000 1.297 230 Q HN 0.735 nan 8.270 nan 0.000 0.446 231 F N -0.582 119.165 119.950 -0.338 0.000 2.686 231 F HA 0.716 5.243 4.527 -0.000 0.000 0.311 231 F C -3.019 172.592 175.800 -0.316 0.000 1.128 231 F CA -2.818 54.942 58.000 -0.400 0.000 0.946 231 F CB 0.995 39.517 39.000 -0.798 0.000 1.336 231 F HN 0.236 nan 8.300 nan 0.000 0.457 232 P HA 0.324 nan 4.420 nan 0.000 0.297 232 P C -0.677 176.600 177.300 -0.038 0.000 1.331 232 P CA -0.180 62.806 63.100 -0.191 0.000 0.803 232 P CB 1.766 33.437 31.700 -0.047 0.000 0.929 233 L N 3.416 124.529 121.223 -0.183 0.000 2.578 233 L HA -0.073 4.267 4.340 -0.000 0.000 0.279 233 L C 0.829 177.801 176.870 0.169 0.000 1.227 233 L CA 0.474 55.356 54.840 0.070 0.000 0.900 233 L CB 0.078 42.117 42.059 -0.035 0.000 1.144 233 L HN 0.382 nan 8.230 nan 0.000 0.496 234 E N 5.233 125.616 120.200 0.304 0.000 2.110 234 E HA 0.231 4.580 4.350 -0.000 0.000 0.300 234 E C -0.501 176.199 176.600 0.166 0.000 1.278 234 E CA 0.059 56.597 56.400 0.230 0.000 1.365 234 E CB -0.262 29.585 29.700 0.245 0.000 1.283 234 E HN 0.381 nan 8.360 nan 0.000 0.490 235 I N -3.360 117.279 120.570 0.115 0.000 2.785 235 I HA 0.306 4.476 4.170 -0.000 0.000 0.302 235 I C 0.827 176.965 176.117 0.035 0.000 1.069 235 I CA -1.093 60.245 61.300 0.063 0.000 1.045 235 I CB 2.071 40.102 38.000 0.053 0.000 1.236 235 I HN -0.088 nan 8.210 nan 0.000 0.429 236 Q N 1.116 120.925 119.800 0.014 0.000 2.181 236 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 236 Q C 0.596 176.632 176.000 0.060 0.000 0.980 236 Q CA 1.842 57.662 55.803 0.028 0.000 0.862 236 Q CB -0.035 28.696 28.738 -0.013 0.000 0.905 236 Q HN 0.690 nan 8.270 nan 0.000 0.429 237 D N 0.001 120.401 120.400 -0.001 0.000 2.355 237 D HA -0.055 4.585 4.640 -0.000 0.000 0.218 237 D C 0.359 176.562 176.300 -0.162 0.000 1.004 237 D CA 0.429 54.414 54.000 -0.026 0.000 0.880 237 D CB -0.134 40.586 40.800 -0.134 0.000 0.911 237 D HN 0.071 nan 8.370 nan 0.000 0.528 238 N N 1.381 119.989 118.700 -0.153 0.000 2.994 238 N HA -0.026 4.714 4.740 -0.000 0.000 0.306 238 N C 1.196 176.518 175.510 -0.314 0.000 1.348 238 N CA -0.426 52.457 53.050 -0.279 0.000 1.109 238 N CB -0.319 38.072 38.487 -0.160 0.000 1.415 238 N HN 0.245 nan 8.380 nan 0.000 0.529 239 W N -0.283 120.848 121.300 -0.282 0.000 2.595 239 W HA 0.048 4.708 4.660 -0.000 0.000 0.257 239 W C 0.566 176.637 176.519 -0.747 0.000 1.267 239 W CA -0.162 56.933 57.345 -0.417 0.000 1.300 239 W CB -0.416 28.897 29.460 -0.245 0.000 1.120 239 W HN 0.172 nan 8.180 nan 0.000 0.618 240 R N 0.170 119.985 120.500 -1.141 0.000 2.316 240 R HA -0.089 4.251 4.340 -0.000 0.000 0.202 240 R C 0.051 176.031 176.300 -0.534 0.000 1.029 240 R CA 0.885 56.486 56.100 -0.832 0.000 1.018 240 R CB -0.717 29.106 30.300 -0.795 0.000 0.888 240 R HN 0.222 nan 8.270 nan 0.000 0.471 241 H N -1.760 117.190 119.070 -0.200 0.000 2.826 241 H HA -0.120 4.436 4.556 -0.000 0.000 0.306 241 H C 0.679 175.852 175.328 -0.258 0.000 1.235 241 H CA 0.680 56.630 56.048 -0.163 0.000 1.150 241 H CB -2.098 27.611 29.762 -0.088 0.000 1.409 241 H HN 0.441 nan 8.280 nan 0.000 0.420 245 Y N 1.974 122.191 120.300 -0.139 0.000 2.319 245 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 245 Y C 0.768 176.660 175.900 -0.013 0.000 1.133 245 Y CA -0.113 57.963 58.100 -0.039 0.000 1.265 245 Y CB 0.684 39.157 38.460 0.022 0.000 1.218 245 Y HN 0.568 nan 8.280 nan 0.000 0.508 246 N N 3.646 122.474 118.700 0.213 0.000 2.419 246 N HA 0.449 5.189 4.740 -0.000 0.000 0.277 246 N C -1.647 173.959 175.510 0.161 0.000 1.006 246 N CA -0.238 52.933 53.050 0.202 0.000 0.923 246 N CB 0.496 39.175 38.487 0.320 0.000 1.140 246 N HN 0.604 nan 8.380 nan 0.000 0.488 247 L N 4.031 125.291 121.223 0.062 0.000 2.370 247 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 247 L C -2.138 174.543 176.870 -0.314 0.000 1.002 247 L CA -2.284 52.499 54.840 -0.094 0.000 0.818 247 L CB 2.508 44.619 42.059 0.088 0.000 1.325 247 L HN 0.430 nan 8.230 nan 0.000 0.418 248 P HA -0.011 nan 4.420 nan 0.000 0.269 248 P C 0.470 177.605 177.300 -0.275 0.000 1.215 248 P CA -0.366 62.163 63.100 -0.952 0.000 0.780 248 P CB 0.750 31.872 31.700 -0.964 0.000 0.898 249 L N 2.407 123.539 121.223 -0.152 0.000 2.042 249 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 249 L C 1.563 178.481 176.870 0.080 0.000 1.076 249 L CA 2.127 56.968 54.840 0.002 0.000 0.749 249 L CB -1.215 40.830 42.059 -0.023 0.000 0.893 249 L HN 0.277 nan 8.230 nan 0.000 0.432 250 D N -0.523 119.900 120.400 0.038 0.000 2.117 250 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 250 D C 2.075 178.439 176.300 0.106 0.000 0.987 250 D CA 1.371 55.424 54.000 0.089 0.000 0.829 250 D CB 0.012 40.865 40.800 0.089 0.000 0.961 250 D HN 0.544 nan 8.370 nan 0.000 0.460 251 E N -0.264 119.985 120.200 0.082 0.000 2.106 251 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 251 E C 0.965 177.678 176.600 0.188 0.000 0.984 251 E CA -0.064 56.403 56.400 0.113 0.000 0.806 251 E CB -0.026 29.733 29.700 0.099 0.000 0.750 251 E HN 0.146 nan 8.360 nan 0.000 0.458 255 V N 1.416 121.379 119.914 0.083 0.000 2.407 255 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 255 V C 1.878 177.956 176.094 -0.027 0.000 1.055 255 V CA 1.954 64.251 62.300 -0.005 0.000 1.049 255 V CB -0.511 31.264 31.823 -0.079 0.000 0.662 255 V HN 0.165 nan 8.190 nan 0.000 0.455 256 F N 0.837 120.669 119.950 -0.197 0.000 2.069 256 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 256 F C 2.299 178.073 175.800 -0.043 0.000 1.113 256 F CA 2.074 59.933 58.000 -0.234 0.000 1.214 256 F CB -0.734 38.006 39.000 -0.433 0.000 0.978 256 F HN 0.201 nan 8.300 nan 0.000 0.474 257 D N -0.571 119.994 120.400 0.274 0.000 2.117 257 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 257 D C 1.942 178.326 176.300 0.139 0.000 0.982 257 D CA 1.128 55.264 54.000 0.227 0.000 0.828 257 D CB -0.614 40.296 40.800 0.185 0.000 0.967 257 D HN 0.165 nan 8.370 nan 0.000 0.464 258 N N 0.188 118.946 118.700 0.097 0.000 2.120 258 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 258 N C 1.560 177.114 175.510 0.073 0.000 1.024 258 N CA 1.516 54.606 53.050 0.065 0.000 0.852 258 N CB -0.094 38.410 38.487 0.029 0.000 1.003 258 N HN 0.090 nan 8.380 nan 0.000 0.424 259 A N 0.834 123.683 122.820 0.048 0.000 1.851 259 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 259 A C 2.075 179.772 177.584 0.188 0.000 1.195 259 A CA 1.328 53.414 52.037 0.081 0.000 0.622 259 A CB -0.772 18.226 19.000 -0.005 0.000 0.831 259 A HN 0.307 nan 8.150 nan 0.000 0.444 260 I N 0.765 121.420 120.570 0.143 0.000 2.179 260 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 260 I C 1.728 177.919 176.117 0.124 0.000 1.088 260 I CA 1.354 62.738 61.300 0.140 0.000 1.357 260 I CB -1.723 36.365 38.000 0.147 0.000 1.051 260 I HN 0.323 nan 8.210 nan 0.000 0.409 261 N N 0.642 119.413 118.700 0.117 0.000 2.381 261 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 261 N C 1.514 177.082 175.510 0.096 0.000 1.025 261 N CA 1.521 54.626 53.050 0.092 0.000 0.888 261 N CB -0.237 38.297 38.487 0.079 0.000 0.965 261 N HN 0.517 nan 8.380 nan 0.000 0.438 262 T N -4.019 110.624 114.554 0.149 0.000 3.145 262 T HA 0.439 4.789 4.350 -0.000 0.000 0.255 262 T C 1.119 175.904 174.700 0.141 0.000 1.039 262 T CA 0.233 62.438 62.100 0.175 0.000 0.928 262 T CB 0.467 69.478 68.868 0.240 0.000 1.029 262 T HN 0.209 nan 8.240 nan 0.000 0.554 263 G N 0.370 109.216 108.800 0.077 0.000 2.163 263 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.213 263 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.213 263 G C -0.285 174.483 174.900 -0.219 0.000 0.991 263 G CA -0.443 44.595 45.100 -0.105 0.000 0.653 263 G HN 0.577 nan 8.290 nan 0.000 0.518 264 Y N 1.093 121.402 120.300 0.014 0.000 2.453 264 Y HA 0.675 5.225 4.550 -0.000 0.000 0.326 264 Y C 1.167 177.106 175.900 0.065 0.000 1.186 264 Y CA 0.119 58.235 58.100 0.027 0.000 1.200 264 Y CB 1.578 40.063 38.460 0.041 0.000 1.247 264 Y HN 0.296 nan 8.280 nan 0.000 0.482 265 T N -1.041 113.670 114.554 0.261 0.000 2.919 265 T HA 0.835 5.185 4.350 -0.000 0.000 0.282 265 T C -0.828 174.080 174.700 0.347 0.000 1.020 265 T CA -0.783 61.470 62.100 0.255 0.000 0.994 265 T CB 1.275 70.284 68.868 0.236 0.000 1.180 265 T HN 0.440 nan 8.240 nan 0.000 0.566 266 I N 0.669 121.369 120.570 0.217 0.000 2.499 266 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 266 I C -0.037 175.995 176.117 -0.142 0.000 1.048 266 I CA -1.400 59.879 61.300 -0.034 0.000 1.062 266 I CB 2.005 39.842 38.000 -0.271 0.000 1.238 266 I HN 0.937 nan 8.210 nan 0.000 0.426 267 A N 5.746 128.173 122.820 -0.654 0.000 2.347 267 A HA 0.329 4.649 4.320 -0.000 0.000 0.287 267 A C -1.340 175.943 177.584 -0.501 0.000 1.199 267 A CA -0.023 51.487 52.037 -0.878 0.000 0.851 267 A CB -0.038 17.839 19.000 -1.872 0.000 1.118 267 A HN 0.713 nan 8.150 nan 0.000 0.525 268 W N 3.455 124.639 121.300 -0.194 0.000 2.362 268 W HA 0.583 5.243 4.660 -0.000 0.000 0.316 268 W C 0.062 176.777 176.519 0.328 0.000 1.024 268 W CA -1.070 56.322 57.345 0.080 0.000 1.270 268 W CB 1.289 30.799 29.460 0.083 0.000 1.273 268 W HN 0.799 nan 8.180 nan 0.000 0.424 269 G N 3.604 112.503 108.800 0.165 0.000 2.347 269 G HA2 0.500 4.460 3.960 -0.000 0.000 0.314 269 G HA3 0.500 4.460 3.960 -0.000 0.000 0.314 269 G C -1.248 173.419 174.900 -0.389 0.000 1.126 269 G CA -0.359 44.664 45.100 -0.128 0.000 0.929 269 G HN 0.426 nan 8.290 nan 0.000 0.441 270 S N 1.041 116.406 115.700 -0.558 0.000 2.588 270 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 270 S C -1.443 172.993 174.600 -0.273 0.000 1.130 270 S CA -0.776 57.125 58.200 -0.498 0.000 0.855 270 S CB 2.063 64.653 63.200 -1.015 0.000 1.116 270 S HN 0.589 nan 8.310 nan 0.000 0.472 271 D N 1.978 122.284 120.400 -0.158 0.000 2.348 271 D HA 0.240 4.880 4.640 -0.000 0.000 0.253 271 D C 0.933 177.200 176.300 -0.055 0.000 1.161 271 D CA -0.097 53.841 54.000 -0.102 0.000 0.876 271 D CB 1.335 42.089 40.800 -0.078 0.000 1.160 271 D HN 0.458 nan 8.370 nan 0.000 0.459 272 V N 1.115 120.946 119.914 -0.138 0.000 3.380 272 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 272 V C 0.626 176.671 176.094 -0.081 0.000 1.434 272 V CA -0.040 62.102 62.300 -0.264 0.000 1.075 272 V CB -0.329 30.861 31.823 -1.054 0.000 0.954 272 V HN 0.474 nan 8.190 nan 0.000 0.444 273 S N 1.217 116.921 115.700 0.007 0.000 4.087 273 S HA 0.533 5.003 4.470 -0.000 0.000 0.213 273 S C -0.143 174.546 174.600 0.149 0.000 1.415 273 S CA -0.283 57.956 58.200 0.065 0.000 0.893 273 S CB -0.438 62.774 63.200 0.020 0.000 1.529 273 S HN 0.625 nan 8.310 nan 0.000 0.457 274 E N 1.020 121.375 120.200 0.258 0.000 2.356 274 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 274 E C 0.524 177.320 176.600 0.326 0.000 0.904 274 E CA -0.484 56.102 56.400 0.311 0.000 0.757 274 E CB 1.919 31.893 29.700 0.458 0.000 1.232 274 E HN 0.479 nan 8.360 nan 0.000 0.442 275 S N 0.592 116.453 115.700 0.267 0.000 2.419 275 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 275 S C 1.724 176.490 174.600 0.276 0.000 1.019 275 S CA 1.329 59.673 58.200 0.240 0.000 0.982 275 S CB -0.290 63.025 63.200 0.191 0.000 0.789 275 S HN 0.654 nan 8.310 nan 0.000 0.490 276 G N 0.374 109.376 108.800 0.338 0.000 2.443 276 G HA2 0.005 3.965 3.960 -0.000 0.000 0.219 276 G HA3 0.005 3.965 3.960 -0.000 0.000 0.219 276 G C 0.244 175.318 174.900 0.289 0.000 1.131 276 G CA -0.017 45.288 45.100 0.342 0.000 0.775 276 G HN 0.535 nan 8.290 nan 0.000 0.547 277 F N 3.144 123.223 119.950 0.216 0.000 2.421 277 F HA 0.477 5.004 4.527 -0.000 0.000 0.358 277 F C 0.778 176.724 175.800 0.244 0.000 1.115 277 F CA -0.672 57.417 58.000 0.148 0.000 1.160 277 F CB 0.914 40.009 39.000 0.157 0.000 1.123 277 F HN 0.012 nan 8.300 nan 0.000 0.508 278 T N 1.924 116.461 114.554 -0.029 0.000 2.950 278 T HA 0.527 4.877 4.350 -0.000 0.000 0.288 278 T C 1.037 175.901 174.700 0.273 0.000 1.035 278 T CA -0.311 61.879 62.100 0.151 0.000 1.028 278 T CB 1.625 70.552 68.868 0.098 0.000 1.109 278 T HN 0.688 nan 8.240 nan 0.000 0.514 279 R N 0.364 121.037 120.500 0.289 0.000 2.189 279 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 279 R C 1.398 177.775 176.300 0.129 0.000 1.074 279 R CA 1.788 58.091 56.100 0.338 0.000 0.991 279 R CB -1.598 28.837 30.300 0.226 0.000 0.883 279 R HN 1.001 nan 8.270 nan 0.000 0.457 280 D N -2.873 117.524 120.400 -0.004 0.000 2.352 280 D HA 0.298 4.938 4.640 -0.000 0.000 0.236 280 D C 0.976 177.080 176.300 -0.326 0.000 1.148 280 D CA 0.500 54.409 54.000 -0.151 0.000 0.844 280 D CB 0.144 40.913 40.800 -0.052 0.000 0.933 280 D HN 0.448 nan 8.370 nan 0.000 0.507 281 G N -0.800 107.603 108.800 -0.662 0.000 2.136 281 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 281 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 281 G C -0.022 174.527 174.900 -0.586 0.000 0.989 281 G CA 0.194 44.540 45.100 -1.257 0.000 0.682 281 G HN 0.434 nan 8.290 nan 0.000 0.522 282 V N -0.314 119.411 119.914 -0.314 0.000 2.789 282 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 282 V C 0.170 176.166 176.094 -0.164 0.000 1.073 282 V CA -0.409 61.778 62.300 -0.187 0.000 0.921 282 V CB 2.039 33.659 31.823 -0.339 0.000 1.009 282 V HN 1.352 nan 8.190 nan 0.000 0.426 283 A N 4.086 126.828 122.820 -0.129 0.000 2.310 283 A HA 0.881 5.201 4.320 -0.000 0.000 0.304 283 A C -0.497 177.022 177.584 -0.108 0.000 1.231 283 A CA -0.442 51.405 52.037 -0.317 0.000 0.799 283 A CB 1.195 19.794 19.000 -0.668 0.000 1.162 283 A HN 1.380 nan 8.150 nan 0.000 0.486 297 S N 0.669 116.337 115.700 -0.053 0.000 2.531 297 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 297 S C 0.672 175.247 174.600 -0.043 0.000 1.305 297 S CA -0.319 57.866 58.200 -0.026 0.000 1.058 297 S CB 0.764 63.964 63.200 -0.000 0.000 0.899 297 S HN 0.453 nan 8.310 nan 0.000 0.493 301 H N -0.971 117.959 119.070 -0.234 0.000 2.321 301 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 301 H C 1.686 176.738 175.328 -0.460 0.000 1.087 301 H CA 2.252 58.021 56.048 -0.465 0.000 1.319 301 H CB -0.023 29.282 29.762 -0.762 0.000 1.379 301 H HN 0.724 nan 8.280 nan 0.000 0.501 302 W N 0.748 122.027 121.300 -0.035 0.000 2.770 302 W HA 0.226 4.886 4.660 -0.000 0.000 0.256 302 W C 0.433 176.918 176.519 -0.056 0.000 1.291 302 W CA -0.353 56.935 57.345 -0.095 0.000 1.396 302 W CB 0.439 29.880 29.460 -0.032 0.000 1.114 302 W HN -0.013 nan 8.180 nan 0.000 0.637 311 K N 0.222 120.644 120.400 0.037 0.000 3.192 311 K HA -0.154 4.166 4.320 -0.000 0.000 0.278 311 K C 1.291 177.921 176.600 0.051 0.000 1.164 311 K CA 1.442 57.747 56.287 0.030 0.000 0.816 311 K CB -3.259 29.240 32.500 -0.002 0.000 1.256 311 K HN 0.719 nan 8.250 nan 0.000 0.497 312 L N -0.528 120.744 121.223 0.081 0.000 2.056 312 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 312 L C 1.917 178.885 176.870 0.165 0.000 1.078 312 L CA 1.843 56.750 54.840 0.113 0.000 0.749 312 L CB 0.005 42.135 42.059 0.119 0.000 0.901 312 L HN 0.682 nan 8.230 nan 0.000 0.433 313 N N -1.854 116.954 118.700 0.180 0.000 2.187 313 N HA 0.018 4.758 4.740 -0.000 0.000 0.212 313 N C 1.275 176.988 175.510 0.338 0.000 1.152 313 N CA 0.882 54.088 53.050 0.259 0.000 0.872 313 N CB 0.520 39.137 38.487 0.217 0.000 1.025 313 N HN 0.319 nan 8.380 nan 0.000 0.514 314 T N -2.617 112.064 114.554 0.211 0.000 2.985 314 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 314 T C 0.587 175.178 174.700 -0.181 0.000 1.021 314 T CA 0.006 62.194 62.100 0.147 0.000 0.957 314 T CB 0.539 69.444 68.868 0.061 0.000 1.047 314 T HN 0.213 nan 8.240 nan 0.000 0.511 315 K N 0.162 120.323 120.400 -0.398 0.000 2.522 315 K HA 0.680 5.000 4.320 -0.000 0.000 0.275 315 K C -3.563 172.605 176.600 -0.720 0.000 1.006 315 K CA -2.445 53.330 56.287 -0.853 0.000 0.890 315 K CB 0.808 33.063 32.500 -0.409 0.000 1.475 315 K HN -0.276 nan 8.250 nan 0.000 0.441 316 P HA 0.071 nan 4.420 nan 0.000 0.267 316 P C -1.139 176.160 177.300 -0.000 0.000 1.205 316 P CA 0.066 63.114 63.100 -0.087 0.000 0.765 316 P CB 0.611 32.280 31.700 -0.052 0.000 0.828 317 Q N 3.041 122.909 119.800 0.113 0.000 2.456 317 Q HA 0.442 4.782 4.340 -0.000 0.000 0.283 317 Q C -2.461 173.598 176.000 0.098 0.000 1.084 317 Q CA -2.025 53.831 55.803 0.088 0.000 0.801 317 Q CB 1.263 30.065 28.738 0.107 0.000 1.434 317 Q HN 0.333 nan 8.270 nan 0.000 0.419 318 P HA 0.081 nan 4.420 nan 0.000 0.271 318 P C -0.650 176.704 177.300 0.089 0.000 1.216 318 P CA -0.073 63.064 63.100 0.062 0.000 0.771 318 P CB 0.777 32.502 31.700 0.041 0.000 0.864 319 Q N 1.629 121.488 119.800 0.098 0.000 2.222 319 Q HA 0.266 4.606 4.340 -0.000 0.000 0.252 319 Q C -0.049 176.037 176.000 0.143 0.000 0.926 319 Q CA -0.766 55.120 55.803 0.139 0.000 0.899 319 Q CB 1.659 30.500 28.738 0.172 0.000 1.250 319 Q HN 0.335 nan 8.270 nan 0.000 0.441 320 K N 2.139 122.614 120.400 0.125 0.000 2.349 320 K HA 0.059 4.379 4.320 -0.000 0.000 0.288 320 K C -1.184 175.503 176.600 0.145 0.000 1.058 320 K CA -0.043 56.301 56.287 0.094 0.000 0.953 320 K CB 0.438 32.940 32.500 0.003 0.000 0.997 320 K HN 0.551 nan 8.250 nan 0.000 0.477 321 W N 8.479 129.754 121.300 -0.042 0.000 2.317 321 W HA 0.235 4.895 4.660 -0.000 0.000 0.327 321 W C -0.396 176.095 176.519 -0.047 0.000 1.036 321 W CA -1.217 56.109 57.345 -0.033 0.000 1.419 321 W CB 0.335 29.786 29.460 -0.015 0.000 1.253 321 W HN 0.751 nan 8.180 nan 0.000 0.392 322 C N 4.025 123.153 119.300 -0.285 0.000 2.657 322 C HA 0.593 5.053 4.460 -0.000 0.000 0.404 322 C C 1.201 176.093 174.990 -0.164 0.000 1.291 322 C CA -0.151 58.730 59.018 -0.230 0.000 2.218 322 C CB 0.109 27.688 27.740 -0.268 0.000 2.687 322 C HN 0.684 nan 8.230 nan 0.000 0.634 323 T N -0.052 114.473 114.554 -0.049 0.000 2.847 323 T HA 0.253 4.603 4.350 -0.000 0.000 0.279 323 T C 0.769 175.484 174.700 0.025 0.000 0.984 323 T CA 0.227 62.329 62.100 0.003 0.000 0.988 323 T CB 0.931 69.823 68.868 0.040 0.000 1.040 323 T HN 0.880 nan 8.240 nan 0.000 0.528 324 Q N 0.816 120.645 119.800 0.049 0.000 2.096 324 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 324 Q C 2.362 178.430 176.000 0.114 0.000 0.982 324 Q CA 2.302 58.156 55.803 0.085 0.000 0.850 324 Q CB -1.046 27.768 28.738 0.127 0.000 0.901 324 Q HN 0.913 nan 8.270 nan 0.000 0.422 325 A N 0.127 123.007 122.820 0.100 0.000 1.902 325 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 325 A C 1.911 179.564 177.584 0.114 0.000 1.181 325 A CA 1.661 53.757 52.037 0.098 0.000 0.623 325 A CB -0.578 18.466 19.000 0.072 0.000 0.818 325 A HN 0.548 nan 8.150 nan 0.000 0.443 326 E N -0.825 119.441 120.200 0.111 0.000 2.077 326 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 326 E C 2.287 179.061 176.600 0.290 0.000 0.989 326 E CA 1.133 57.623 56.400 0.151 0.000 0.800 326 E CB -0.164 29.577 29.700 0.068 0.000 0.746 326 E HN 0.608 nan 8.360 nan 0.000 0.452 327 R N 0.893 121.558 120.500 0.275 0.000 2.081 327 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 327 R C 2.323 178.783 176.300 0.266 0.000 1.131 327 R CA 1.738 58.013 56.100 0.292 0.000 0.960 327 R CB -0.028 30.377 30.300 0.174 0.000 0.856 327 R HN 0.033 nan 8.270 nan 0.000 0.436 328 Q N 0.614 120.565 119.800 0.252 0.000 2.079 328 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 328 Q C 1.977 178.085 176.000 0.180 0.000 0.974 328 Q CA 1.479 57.447 55.803 0.274 0.000 0.840 328 Q CB -0.369 28.493 28.738 0.206 0.000 0.898 328 Q HN 0.366 nan 8.270 nan 0.000 0.430 329 L N 0.186 121.491 121.223 0.137 0.000 2.042 329 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 329 L C 2.062 178.977 176.870 0.075 0.000 1.076 329 L CA 2.393 57.281 54.840 0.081 0.000 0.749 329 L CB -1.133 40.977 42.059 0.084 0.000 0.893 329 L HN 0.256 nan 8.230 nan 0.000 0.432 330 A N -1.732 121.162 122.820 0.123 0.000 1.972 330 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 330 A C 2.264 179.891 177.584 0.071 0.000 1.169 330 A CA 1.693 53.769 52.037 0.066 0.000 0.635 330 A CB -1.073 17.890 19.000 -0.062 0.000 0.810 330 A HN 0.649 nan 8.150 nan 0.000 0.446 331 Y N 1.012 121.298 120.300 -0.023 0.000 2.263 331 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 331 Y C 1.588 177.414 175.900 -0.123 0.000 1.130 331 Y CA 1.658 59.704 58.100 -0.089 0.000 1.179 331 Y CB -0.135 38.205 38.460 -0.199 0.000 0.998 331 Y HN 0.329 nan 8.280 nan 0.000 0.532 332 D N -0.098 120.179 120.400 -0.205 0.000 2.178 332 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 332 D C 1.300 177.430 176.300 -0.282 0.000 0.974 332 D CA 1.462 55.273 54.000 -0.315 0.000 0.841 332 D CB -0.432 40.249 40.800 -0.198 0.000 0.953 332 D HN 0.583 nan 8.370 nan 0.000 0.478 333 N N -0.775 117.826 118.700 -0.164 0.000 2.230 333 N HA -0.123 4.617 4.740 -0.000 0.000 0.202 333 N C -0.149 175.321 175.510 -0.066 0.000 1.119 333 N CA -0.142 52.803 53.050 -0.175 0.000 0.851 333 N CB -0.063 38.370 38.487 -0.089 0.000 0.990 333 N HN -0.037 nan 8.380 nan 0.000 0.497 334 Y N -0.607 119.610 120.300 -0.138 0.000 4.936 334 Y HA -0.230 4.320 4.550 -0.000 0.000 0.266 334 Y C 1.045 176.906 175.900 -0.064 0.000 0.909 334 Y CA 0.240 58.272 58.100 -0.112 0.000 1.828 334 Y CB -2.113 36.291 38.460 -0.093 0.000 1.283 334 Y HN 0.326 nan 8.280 nan 0.000 0.511 335 E N -0.369 119.886 120.200 0.092 0.000 2.152 335 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 335 E C 0.369 176.970 176.600 0.003 0.000 0.983 335 E CA 1.318 57.748 56.400 0.050 0.000 0.818 335 E CB 0.092 29.824 29.700 0.053 0.000 0.758 335 E HN 0.272 nan 8.360 nan 0.000 0.467 336 T N 0.549 115.104 114.554 0.002 0.000 2.874 336 T HA 0.183 4.533 4.350 -0.000 0.000 0.321 336 T C 0.518 175.255 174.700 0.061 0.000 1.075 336 T CA -0.299 61.798 62.100 -0.006 0.000 0.966 336 T CB 1.261 70.115 68.868 -0.023 0.000 1.001 336 T HN 0.178 nan 8.240 nan 0.000 0.476 337 T N -1.423 113.135 114.554 0.007 0.000 3.358 337 T HA 0.192 4.542 4.350 -0.000 0.000 0.263 337 T C 0.265 174.947 174.700 -0.030 0.000 0.998 337 T CA -0.151 61.936 62.100 -0.021 0.000 1.130 337 T CB 0.056 68.847 68.868 -0.128 0.000 1.165 337 T HN 0.287 nan 8.240 nan 0.000 0.426 338 D N 4.337 124.707 120.400 -0.050 0.000 2.435 338 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 338 D C -0.480 175.791 176.300 -0.048 0.000 1.215 338 D CA 0.005 53.974 54.000 -0.052 0.000 0.947 338 D CB 0.373 41.142 40.800 -0.053 0.000 1.048 338 D HN 0.590 nan 8.370 nan 0.000 0.512 339 D N 2.191 122.560 120.400 -0.053 0.000 2.357 339 D HA -0.093 4.547 4.640 -0.000 0.000 0.265 339 D C 0.089 176.343 176.300 -0.078 0.000 1.334 339 D CA -0.077 53.869 54.000 -0.089 0.000 0.984 339 D CB 0.152 40.884 40.800 -0.113 0.000 1.077 339 D HN 0.373 nan 8.370 nan 0.000 0.514 340 H N 1.343 120.293 119.070 -0.199 0.000 2.473 340 H HA 0.507 5.063 4.556 -0.000 0.000 0.327 340 H C 0.284 175.476 175.328 -0.227 0.000 1.105 340 H CA -0.308 55.629 56.048 -0.184 0.000 1.280 340 H CB 1.421 31.057 29.762 -0.211 0.000 1.450 340 H HN 0.433 nan 8.280 nan 0.000 0.492 344 I N 5.143 125.840 120.570 0.211 0.000 2.342 344 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 344 I C -0.031 176.190 176.117 0.174 0.000 1.010 344 I CA -0.285 61.073 61.300 0.096 0.000 1.308 344 I CB 0.614 38.517 38.000 -0.160 0.000 1.400 344 I HN 0.732 nan 8.210 nan 0.000 0.488 345 Y N 4.012 124.337 120.300 0.041 0.000 2.610 345 Y HA 0.708 5.258 4.550 -0.000 0.000 0.254 345 Y C 0.297 176.229 175.900 0.053 0.000 1.110 345 Y CA -0.601 57.529 58.100 0.050 0.000 1.238 345 Y CB 0.095 38.579 38.460 0.040 0.000 1.322 345 Y HN 0.409 nan 8.280 nan 0.000 0.547 346 G N 0.520 109.099 108.800 -0.367 0.000 2.550 346 G HA2 0.582 4.542 3.960 -0.000 0.000 0.293 346 G HA3 0.582 4.542 3.960 -0.000 0.000 0.293 346 G C -2.155 172.681 174.900 -0.106 0.000 1.402 346 G CA -0.976 43.972 45.100 -0.253 0.000 0.784 346 G HN 0.102 nan 8.290 nan 0.000 0.482 347 I N 0.373 120.907 120.570 -0.060 0.000 2.545 347 I HA 0.703 4.873 4.170 -0.000 0.000 0.292 347 I C 0.186 176.290 176.117 -0.022 0.000 1.040 347 I CA -0.809 60.462 61.300 -0.047 0.000 1.068 347 I CB 2.162 40.143 38.000 -0.032 0.000 1.251 347 I HN 0.830 nan 8.210 nan 0.000 0.424 348 A N 5.712 128.548 122.820 0.027 0.000 2.532 348 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 348 A C -1.271 176.428 177.584 0.191 0.000 1.143 348 A CA -0.747 51.355 52.037 0.108 0.000 0.728 348 A CB 2.023 21.123 19.000 0.166 0.000 1.317 348 A HN 0.651 nan 8.150 nan 0.000 0.414 349 K N 0.587 121.102 120.400 0.193 0.000 2.318 349 K HA 0.459 4.779 4.320 -0.000 0.000 0.249 349 K C -1.173 175.546 176.600 0.198 0.000 0.942 349 K CA -0.749 55.677 56.287 0.231 0.000 0.808 349 K CB 1.802 34.370 32.500 0.115 0.000 1.189 349 K HN 0.883 nan 8.250 nan 0.000 0.428 350 D N 0.567 121.093 120.400 0.210 0.000 2.478 350 D HA -0.083 4.557 4.640 -0.000 0.000 0.269 350 D C 1.054 177.324 176.300 -0.051 0.000 1.232 350 D CA -0.219 53.731 54.000 -0.083 0.000 1.059 350 D CB 0.513 41.283 40.800 -0.050 0.000 1.104 350 D HN 0.452 nan 8.370 nan 0.000 0.566 351 Q N -0.374 119.350 119.800 -0.127 0.000 2.291 351 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 351 Q C 0.410 176.384 176.000 -0.045 0.000 0.976 351 Q CA 1.275 57.026 55.803 -0.088 0.000 0.875 351 Q CB -0.353 28.314 28.738 -0.119 0.000 0.927 351 Q HN 0.631 nan 8.270 nan 0.000 0.450 352 E N 0.260 120.448 120.200 -0.020 0.000 2.465 352 E HA 0.159 4.509 4.350 -0.000 0.000 0.191 352 E C 0.765 177.376 176.600 0.018 0.000 1.053 352 E CA 0.497 56.895 56.400 -0.003 0.000 0.869 352 E CB 0.510 30.210 29.700 0.000 0.000 0.977 352 E HN 0.605 nan 8.360 nan 0.000 0.483 353 G N 2.042 110.865 108.800 0.037 0.000 2.179 353 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 353 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 353 G C 0.229 175.165 174.900 0.060 0.000 0.977 353 G CA -0.081 45.043 45.100 0.040 0.000 0.641 353 G HN 0.204 nan 8.290 nan 0.000 0.533 354 N N 1.326 120.092 118.700 0.110 0.000 2.479 354 N HA 0.280 5.020 4.740 -0.000 0.000 0.257 354 N C 0.225 175.812 175.510 0.128 0.000 1.232 354 N CA 0.494 53.595 53.050 0.085 0.000 0.920 354 N CB 0.563 39.120 38.487 0.117 0.000 1.105 354 N HN 0.582 nan 8.380 nan 0.000 0.444 355 E N 0.888 121.036 120.200 -0.086 0.000 2.204 355 E HA 0.367 4.717 4.350 -0.000 0.000 0.276 355 E C -0.944 175.460 176.600 -0.327 0.000 0.974 355 E CA -0.384 55.964 56.400 -0.086 0.000 0.815 355 E CB 1.011 30.618 29.700 -0.154 0.000 1.119 355 E HN 0.418 nan 8.360 nan 0.000 0.393 356 Y N 0.465 120.685 120.300 -0.133 0.000 2.524 356 Y HA 0.300 4.850 4.550 -0.000 0.000 0.347 356 Y C -0.594 175.118 175.900 -0.314 0.000 1.005 356 Y CA -0.906 57.107 58.100 -0.145 0.000 1.025 356 Y CB 0.958 39.412 38.460 -0.009 0.000 1.275 356 Y HN 0.466 nan 8.280 nan 0.000 0.460 360 K N 3.526 124.159 120.400 0.388 0.000 2.262 360 K HA 0.429 4.749 4.320 -0.000 0.000 0.282 360 K C -0.250 176.424 176.600 0.123 0.000 1.066 360 K CA -0.297 56.115 56.287 0.208 0.000 0.901 360 K CB 0.788 33.304 32.500 0.027 0.000 1.089 360 K HN 0.712 nan 8.250 nan 0.000 0.476 361 N N 0.802 119.546 118.700 0.073 0.000 2.478 361 N HA 0.180 4.920 4.740 -0.000 0.000 0.275 361 N C -0.553 174.889 175.510 -0.114 0.000 1.221 361 N CA -0.471 52.481 53.050 -0.164 0.000 0.979 361 N CB 1.413 39.609 38.487 -0.484 0.000 1.202 361 N HN 0.507 nan 8.380 nan 0.000 0.564 362 S N -0.284 115.265 115.700 -0.250 0.000 2.592 362 S HA 0.272 4.741 4.470 -0.000 0.000 0.243 362 S C -0.472 174.158 174.600 0.050 0.000 1.160 362 S CA -0.675 57.461 58.200 -0.106 0.000 1.145 362 S CB -0.507 62.619 63.200 -0.124 0.000 0.909 362 S HN 0.529 nan 8.310 nan 0.000 0.487 363 W N 2.252 123.562 121.300 0.016 0.000 3.015 363 W HA 0.594 5.254 4.660 -0.000 0.000 0.429 363 W C 1.188 177.749 176.519 0.071 0.000 0.976 363 W CA -0.599 56.765 57.345 0.031 0.000 2.086 363 W CB -0.627 28.879 29.460 0.077 0.000 1.125 363 W HN 0.717 nan 8.180 nan 0.000 0.721 364 G N 0.983 109.924 108.800 0.235 0.000 2.750 364 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.228 364 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.228 364 G C 0.717 175.746 174.900 0.214 0.000 1.367 364 G CA 0.396 45.602 45.100 0.178 0.000 0.871 364 G HN 0.243 nan 8.290 nan 0.000 0.560 365 T N -2.746 111.903 114.554 0.159 0.000 3.054 365 T HA 0.251 4.601 4.350 -0.000 0.000 0.255 365 T C 0.923 175.697 174.700 0.123 0.000 1.035 365 T CA 0.786 62.973 62.100 0.145 0.000 0.941 365 T CB 0.199 69.129 68.868 0.104 0.000 1.026 365 T HN 0.693 nan 8.240 nan 0.000 0.533 366 N N 3.235 122.013 118.700 0.130 0.000 3.050 366 N HA 0.262 5.002 4.740 -0.000 0.000 0.289 366 N C -0.664 174.906 175.510 0.099 0.000 1.209 366 N CA -0.102 53.005 53.050 0.094 0.000 1.154 366 N CB -0.304 38.232 38.487 0.082 0.000 1.444 366 N HN 0.662 nan 8.380 nan 0.000 0.529 367 S N -0.377 115.357 115.700 0.057 0.000 2.643 367 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 367 S C 0.766 175.281 174.600 -0.143 0.000 1.166 367 S CA -0.936 57.250 58.200 -0.022 0.000 0.815 367 S CB 1.398 64.603 63.200 0.009 0.000 1.139 367 S HN 0.177 nan 8.310 nan 0.000 0.472 368 K N -0.368 119.844 120.400 -0.314 0.000 2.074 368 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 368 K C 0.122 176.408 176.600 -0.523 0.000 1.048 368 K CA 1.915 57.900 56.287 -0.505 0.000 0.926 368 K CB -0.352 31.662 32.500 -0.809 0.000 0.713 368 K HN 0.676 nan 8.250 nan 0.000 0.444 369 Y N 0.863 121.105 120.300 -0.097 0.000 2.751 369 Y HA 0.287 4.837 4.550 -0.000 0.000 0.289 369 Y C -0.415 175.492 175.900 0.012 0.000 1.110 369 Y CA -0.875 57.217 58.100 -0.012 0.000 1.251 369 Y CB 0.002 38.480 38.460 0.029 0.000 1.178 369 Y HN 0.097 nan 8.280 nan 0.000 0.540 370 N N 0.653 119.411 118.700 0.097 0.000 2.740 370 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 370 N C 1.194 176.802 175.510 0.164 0.000 1.062 370 N CA 1.359 54.477 53.050 0.115 0.000 0.704 370 N CB -1.302 37.250 38.487 0.108 0.000 0.968 370 N HN 0.816 nan 8.380 nan 0.000 0.547 371 G N -1.996 106.937 108.800 0.221 0.000 2.175 371 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 371 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 371 G C -0.058 175.119 174.900 0.461 0.000 0.982 371 G CA 0.271 45.601 45.100 0.384 0.000 0.641 371 G HN 0.383 nan 8.290 nan 0.000 0.527 372 I N 0.208 120.980 120.570 0.336 0.000 2.437 372 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 372 I C 0.293 176.569 176.117 0.265 0.000 0.984 372 I CA -1.460 60.019 61.300 0.297 0.000 1.214 372 I CB 1.127 39.193 38.000 0.109 0.000 1.365 372 I HN 0.160 nan 8.210 nan 0.000 0.469 373 W N 4.266 125.493 121.300 -0.122 0.000 2.799 373 W HA 0.409 5.069 4.660 -0.000 0.000 0.349 373 W C -1.290 174.945 176.519 -0.473 0.000 1.100 373 W CA -0.565 56.688 57.345 -0.154 0.000 1.174 373 W CB 2.053 31.488 29.460 -0.042 0.000 1.427 373 W HN 0.290 nan 8.180 nan 0.000 0.547 374 Y N 1.093 121.256 120.300 -0.228 0.000 2.328 374 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 374 Y C 0.312 176.177 175.900 -0.059 0.000 0.966 374 Y CA -0.700 57.161 58.100 -0.397 0.000 1.136 374 Y CB 1.480 39.181 38.460 -1.265 0.000 1.170 374 Y HN 0.294 nan 8.280 nan 0.000 0.470 375 A N 2.394 125.339 122.820 0.208 0.000 2.303 375 A HA 0.604 4.924 4.320 -0.000 0.000 0.320 375 A C -0.047 177.694 177.584 0.261 0.000 1.192 375 A CA -0.777 51.399 52.037 0.232 0.000 0.821 375 A CB 0.379 19.522 19.000 0.238 0.000 1.188 375 A HN 0.750 nan 8.150 nan 0.000 0.492 376 S N 2.463 118.282 115.700 0.197 0.000 2.579 376 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 376 S C 0.851 175.486 174.600 0.057 0.000 1.345 376 S CA -0.055 58.058 58.200 -0.146 0.000 1.031 376 S CB 0.692 63.797 63.200 -0.159 0.000 0.892 376 S HN 0.675 nan 8.310 nan 0.000 0.529 377 K N 1.646 122.005 120.400 -0.069 0.000 2.103 377 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 377 K C 2.388 179.095 176.600 0.180 0.000 1.048 377 K CA 1.409 57.743 56.287 0.078 0.000 0.930 377 K CB -0.671 31.868 32.500 0.064 0.000 0.716 377 K HN 0.791 nan 8.250 nan 0.000 0.444 378 A N 0.979 123.950 122.820 0.251 0.000 1.898 378 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 378 A C 1.962 179.655 177.584 0.183 0.000 1.181 378 A CA 1.057 53.213 52.037 0.198 0.000 0.620 378 A CB -0.624 18.562 19.000 0.311 0.000 0.819 378 A HN 0.348 nan 8.150 nan 0.000 0.442 379 F N 0.659 120.710 119.950 0.168 0.000 2.102 379 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 379 F C 2.237 178.209 175.800 0.287 0.000 1.105 379 F CA 2.039 60.201 58.000 0.270 0.000 1.239 379 F CB -0.242 38.952 39.000 0.323 0.000 0.991 379 F HN 0.031 nan 8.300 nan 0.000 0.474 380 V N 1.122 121.283 119.914 0.411 0.000 2.343 380 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 380 V C 2.589 178.719 176.094 0.060 0.000 1.051 380 V CA 2.254 64.720 62.300 0.278 0.000 1.036 380 V CB -0.815 30.989 31.823 -0.031 0.000 0.654 380 V HN 0.343 nan 8.190 nan 0.000 0.451 381 R N -1.229 119.225 120.500 -0.076 0.000 2.105 381 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 381 R C 2.345 178.635 176.300 -0.016 0.000 1.135 381 R CA 2.096 58.101 56.100 -0.158 0.000 0.967 381 R CB -0.309 29.711 30.300 -0.466 0.000 0.861 381 R HN 0.587 nan 8.270 nan 0.000 0.442 382 Y N 0.403 120.605 120.300 -0.163 0.000 2.347 382 Y HA 0.086 4.636 4.550 -0.000 0.000 0.294 382 Y C 1.411 177.243 175.900 -0.113 0.000 1.117 382 Y CA 1.015 59.032 58.100 -0.139 0.000 1.184 382 Y CB 0.439 38.813 38.460 -0.143 0.000 1.047 382 Y HN -0.136 nan 8.280 nan 0.000 0.546 383 K N -0.101 120.161 120.400 -0.231 0.000 2.353 383 K HA 0.187 4.507 4.320 -0.000 0.000 0.195 383 K C 0.662 177.227 176.600 -0.060 0.000 1.031 383 K CA 0.249 56.337 56.287 -0.332 0.000 1.079 383 K CB 0.159 32.224 32.500 -0.726 0.000 0.857 383 K HN 0.161 nan 8.250 nan 0.000 0.535 387 I N -2.384 118.363 120.570 0.296 0.000 2.934 387 I HA 0.816 4.986 4.170 -0.000 0.000 0.306 387 I C -1.274 174.812 176.117 -0.051 0.000 1.110 387 I CA -1.066 60.283 61.300 0.080 0.000 1.019 387 I CB 2.280 40.166 38.000 -0.189 0.000 1.227 387 I HN 0.210 nan 8.210 nan 0.000 0.434 388 V N 4.568 124.278 119.914 -0.341 0.000 2.540 388 V HA 0.725 4.845 4.120 -0.000 0.000 0.302 388 V C -0.103 175.735 176.094 -0.427 0.000 1.035 388 V CA -0.457 61.627 62.300 -0.359 0.000 0.873 388 V CB 1.856 33.382 31.823 -0.496 0.000 0.992 388 V HN 0.728 nan 8.190 nan 0.000 0.428 389 V N 0.677 120.541 119.914 -0.083 0.000 3.130 389 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 389 V C -0.234 176.089 176.094 0.382 0.000 1.158 389 V CA -0.927 61.472 62.300 0.165 0.000 1.029 389 V CB 1.872 33.696 31.823 0.002 0.000 1.057 389 V HN 0.885 nan 8.190 nan 0.000 0.436 390 H N 1.382 120.686 119.070 0.390 0.000 2.897 390 H HA 0.228 4.784 4.556 -0.000 0.000 0.347 390 H C 0.996 176.235 175.328 -0.147 0.000 1.068 390 H CA 1.148 57.230 56.048 0.056 0.000 1.426 390 H CB 1.368 31.189 29.762 0.098 0.000 1.410 390 H HN 0.813 nan 8.280 nan 0.000 0.597 391 K N 2.377 122.582 120.400 -0.325 0.000 2.113 391 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 391 K C 1.032 177.579 176.600 -0.088 0.000 1.047 391 K CA 1.795 57.966 56.287 -0.193 0.000 0.928 391 K CB 0.189 32.538 32.500 -0.251 0.000 0.716 391 K HN 0.584 nan 8.250 nan 0.000 0.446 392 D N 0.094 120.561 120.400 0.113 0.000 2.371 392 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 392 D C 1.383 177.396 176.300 -0.478 0.000 0.986 392 D CA 0.504 54.450 54.000 -0.090 0.000 0.899 392 D CB 0.103 40.928 40.800 0.041 0.000 0.902 392 D HN 0.216 nan 8.370 nan 0.000 0.530 393 A N 0.122 122.517 122.820 -0.710 0.000 2.119 393 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 393 A C 1.150 178.550 177.584 -0.306 0.000 1.152 393 A CA 0.096 51.679 52.037 -0.756 0.000 0.708 393 A CB -0.200 18.435 19.000 -0.609 0.000 0.805 393 A HN 0.166 nan 8.150 nan 0.000 0.460 394 L N 1.061 122.155 121.223 -0.215 0.000 2.380 394 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 394 L C -2.324 174.492 176.870 -0.090 0.000 1.138 394 L CA -2.000 52.764 54.840 -0.128 0.000 0.832 394 L CB 0.544 42.531 42.059 -0.121 0.000 1.124 394 L HN 0.025 nan 8.230 nan 0.000 0.454 395 P HA 0.014 nan 4.420 nan 0.000 0.268 395 P C 0.271 177.551 177.300 -0.034 0.000 1.205 395 P CA -0.280 62.802 63.100 -0.029 0.000 0.771 395 P CB 0.685 32.382 31.700 -0.005 0.000 0.858 396 K N 2.938 123.321 120.400 -0.028 0.000 2.059 396 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 396 K C 1.691 178.270 176.600 -0.035 0.000 1.050 396 K CA 2.075 58.343 56.287 -0.032 0.000 0.927 396 K CB -0.588 31.899 32.500 -0.022 0.000 0.714 396 K HN 0.471 nan 8.250 nan 0.000 0.447 397 A N 0.986 123.790 122.820 -0.027 0.000 1.930 397 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 397 A C 2.074 179.632 177.584 -0.043 0.000 1.175 397 A CA 1.348 53.365 52.037 -0.033 0.000 0.627 397 A CB -0.424 18.564 19.000 -0.021 0.000 0.815 397 A HN 0.365 nan 8.150 nan 0.000 0.443 398 I N -0.898 119.658 120.570 -0.024 0.000 2.286 398 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 398 I C 2.505 178.595 176.117 -0.045 0.000 1.104 398 I CA 1.357 62.652 61.300 -0.009 0.000 1.397 398 I CB -0.255 37.760 38.000 0.025 0.000 1.072 398 I HN 0.291 nan 8.210 nan 0.000 0.417 399 K N 0.961 121.321 120.400 -0.067 0.000 2.044 399 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 399 K C 2.193 178.739 176.600 -0.091 0.000 1.049 399 K CA 1.860 58.088 56.287 -0.098 0.000 0.927 399 K CB -0.178 32.269 32.500 -0.088 0.000 0.713 399 K HN 0.341 nan 8.250 nan 0.000 0.443 400 A N 1.237 124.012 122.820 -0.075 0.000 1.898 400 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 400 A C 1.841 179.367 177.584 -0.096 0.000 1.181 400 A CA 1.516 53.509 52.037 -0.073 0.000 0.620 400 A CB -0.284 18.677 19.000 -0.064 0.000 0.819 400 A HN 0.247 nan 8.150 nan 0.000 0.442 401 K N -0.440 119.877 120.400 -0.139 0.000 2.209 401 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 401 K C 1.452 177.970 176.600 -0.137 0.000 1.048 401 K CA 1.114 57.245 56.287 -0.260 0.000 0.940 401 K CB -0.280 31.921 32.500 -0.499 0.000 0.729 401 K HN 0.468 nan 8.250 nan 0.000 0.451 402 L N -0.444 120.756 121.223 -0.039 0.000 2.558 402 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 402 L C 1.017 177.905 176.870 0.030 0.000 1.128 402 L CA 0.294 55.156 54.840 0.036 0.000 0.868 402 L CB -0.031 41.941 42.059 -0.145 0.000 1.006 402 L HN 0.394 nan 8.230 nan 0.000 0.454 403 G N 1.337 110.128 108.800 -0.015 0.000 2.176 403 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 403 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 403 G C 0.095 174.988 174.900 -0.013 0.000 1.024 403 G CA -0.159 44.944 45.100 0.004 0.000 0.755 403 G HN 0.309 nan 8.290 nan 0.000 0.507 404 I N 1.131 121.655 120.570 -0.077 0.000 2.301 404 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 404 I C 1.126 177.203 176.117 -0.067 0.000 1.046 404 I CA 0.040 61.283 61.300 -0.096 0.000 1.282 404 I CB 0.719 38.598 38.000 -0.203 0.000 1.409 404 I HN 0.348 nan 8.210 nan 0.000 0.484 405 K N 0.000 120.376 120.400 -0.040 0.000 2.780 405 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 405 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 405 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 405 K HN 0.000 nan 8.250 nan 0.000 0.543