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 1y4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGQETRGFQ SEVKQLLHLM IHSLYSNKEI FLRELISNAS DAADKLRFRA DATA SEQUENCE LSNPDLYEGD GELRVRVSFD KDKRTLTISD NGVGMTRDEV IDHLGTIAKS DATA SEQUENCE GTKSFLESXX XXXXXXSQLI GQFGVGFYSA FIVADKVTVR TRAAGEKPEN DATA SEQUENCE GVFWESAGEG EYTVADITKE DRGTEITLHL REGEDEFLDD WRVRSIISKY DATA SEQUENCE SDHIALPVEI EKREEKDGET VISWEKINKA QALWTRNKSE ITDEEYKEFY DATA SEQUENCE KHIAHDFNDP LTWSHNRVEG KQEYTSLLYI PSQAPWDMWN RDHKHGLKLY DATA SEQUENCE VQRVFIMDDA EQFMPNYLRF VRGLIDSSDL PLNVSREILQ DSTVTRNLRN DATA SEQUENCE ALTKRVLQML EKLAKDDAEK YQTFWQQFGL VLKEGPAEDF ANQEAIAKLL DATA SEQUENCE RFASTHTDSS AQTVSLEDYV SRMKEGQEKI YYITADSYAA AKSSPHLELL DATA SEQUENCE RKKGIEVLLL SDRIDEWMMN YLTEFDGKPF QSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.452 32.600 -0.247 0.000 1.302 2 K N 1.354 121.722 120.400 -0.053 0.000 2.117 2 K HA 0.850 5.166 4.320 -0.008 0.000 0.240 2 K C 0.920 177.508 176.600 -0.020 0.000 1.031 2 K CA 0.182 56.449 56.287 -0.033 0.000 0.909 2 K CB 0.561 33.050 32.500 -0.018 0.000 1.097 2 K HN 0.768 nan 8.250 nan 0.000 0.492 3 G N -0.295 108.499 108.800 -0.010 0.000 2.196 3 G HA2 -0.401 3.555 3.960 -0.008 0.000 0.268 3 G HA3 -0.401 3.555 3.960 -0.008 0.000 0.268 3 G C 0.101 175.004 174.900 0.004 0.000 0.975 3 G CA 0.884 45.986 45.100 0.005 0.000 0.648 3 G HN 0.831 nan 8.290 nan 0.000 0.538 4 Q N 0.843 120.633 119.800 -0.017 0.000 2.398 4 Q HA 0.331 4.667 4.340 -0.008 0.000 0.329 4 Q C 0.165 176.152 176.000 -0.022 0.000 1.079 4 Q CA 1.304 57.094 55.803 -0.023 0.000 1.041 4 Q CB 0.149 28.855 28.738 -0.054 0.000 1.084 4 Q HN 0.641 nan 8.270 nan 0.000 0.386 5 E N 2.874 123.063 120.200 -0.019 0.000 2.335 5 E HA 0.321 4.667 4.350 -0.008 0.000 0.280 5 E C -1.419 175.120 176.600 -0.102 0.000 0.918 5 E CA -0.662 55.708 56.400 -0.050 0.000 0.765 5 E CB 1.681 31.363 29.700 -0.029 0.000 1.218 5 E HN 0.623 nan 8.360 nan 0.000 0.425 6 T N 2.996 117.456 114.554 -0.156 0.000 2.929 6 T HA 0.630 4.975 4.350 -0.008 0.000 0.284 6 T C -0.485 173.998 174.700 -0.362 0.000 1.014 6 T CA -0.527 61.416 62.100 -0.262 0.000 1.051 6 T CB 0.998 69.732 68.868 -0.223 0.000 1.028 6 T HN 0.389 nan 8.240 nan 0.000 0.485 7 R N -0.137 119.985 120.500 -0.631 0.000 2.774 7 R HA 0.655 4.991 4.340 -0.008 0.000 0.272 7 R C -0.251 175.624 176.300 -0.709 0.000 1.000 7 R CA -1.082 54.617 56.100 -0.668 0.000 0.906 7 R CB 1.847 31.610 30.300 -0.894 0.000 1.227 7 R HN 0.758 nan 8.270 nan 0.000 0.468 8 G N 0.761 109.320 108.800 -0.402 0.000 2.437 8 G HA2 0.561 4.516 3.960 -0.008 0.000 0.319 8 G HA3 0.561 4.516 3.960 -0.008 0.000 0.319 8 G C -0.894 173.952 174.900 -0.089 0.000 1.158 8 G CA -0.370 44.556 45.100 -0.290 0.000 0.899 8 G HN 0.197 nan 8.290 nan 0.000 0.502 9 F N -0.339 119.658 119.950 0.079 0.000 2.378 9 F HA 0.351 4.875 4.527 -0.005 0.000 0.319 9 F C 1.140 176.989 175.800 0.083 0.000 1.155 9 F CA -0.707 57.384 58.000 0.152 0.000 1.157 9 F CB 0.974 40.037 39.000 0.106 0.000 1.252 9 F HN 0.405 nan 8.300 nan 0.000 0.550 10 Q N 0.130 120.122 119.800 0.321 0.000 2.535 10 Q HA 0.045 4.381 4.340 -0.008 0.000 0.228 10 Q C 1.045 177.119 176.000 0.123 0.000 1.062 10 Q CA 0.027 55.930 55.803 0.166 0.000 0.967 10 Q CB 0.882 29.695 28.738 0.126 0.000 1.273 10 Q HN 0.781 nan 8.270 nan 0.000 0.554 11 S N 0.900 116.644 115.700 0.073 0.000 2.399 11 S HA -0.162 4.304 4.470 -0.008 0.000 0.231 11 S C 1.142 175.751 174.600 0.015 0.000 1.022 11 S CA 1.591 59.817 58.200 0.045 0.000 0.983 11 S CB -0.104 63.115 63.200 0.031 0.000 0.803 11 S HN 0.710 nan 8.310 nan 0.000 0.480 12 E N 0.723 120.923 120.200 0.001 0.000 2.474 12 E HA 0.083 4.428 4.350 -0.008 0.000 0.194 12 E C 1.400 177.950 176.600 -0.084 0.000 1.041 12 E CA 0.279 56.658 56.400 -0.036 0.000 0.874 12 E CB -0.161 29.522 29.700 -0.029 0.000 0.914 12 E HN 0.323 nan 8.360 nan 0.000 0.498 13 V N 1.871 121.722 119.914 -0.106 0.000 2.453 13 V HA -0.193 3.922 4.120 -0.008 0.000 0.247 13 V C 2.448 178.372 176.094 -0.284 0.000 1.048 13 V CA 1.854 63.988 62.300 -0.276 0.000 1.049 13 V CB -0.494 31.078 31.823 -0.419 0.000 0.672 13 V HN 0.211 nan 8.190 nan 0.000 0.457 14 K N -0.296 120.033 120.400 -0.119 0.000 2.283 14 K HA -0.172 4.144 4.320 -0.008 0.000 0.202 14 K C 2.113 178.678 176.600 -0.059 0.000 1.048 14 K CA 1.205 57.459 56.287 -0.054 0.000 0.948 14 K CB 0.072 32.593 32.500 0.035 0.000 0.742 14 K HN 0.580 nan 8.250 nan 0.000 0.458 15 Q N 0.205 119.962 119.800 -0.070 0.000 2.013 15 Q HA -0.094 4.241 4.340 -0.008 0.000 0.195 15 Q C 2.094 178.050 176.000 -0.073 0.000 0.974 15 Q CA 0.866 56.632 55.803 -0.062 0.000 0.826 15 Q CB -0.273 28.418 28.738 -0.078 0.000 0.895 15 Q HN 0.192 nan 8.270 nan 0.000 0.448 16 L N 1.485 122.641 121.223 -0.111 0.000 2.054 16 L HA -0.274 4.062 4.340 -0.008 0.000 0.220 16 L C 1.940 178.800 176.870 -0.017 0.000 1.081 16 L CA 1.855 56.643 54.840 -0.087 0.000 0.780 16 L CB -0.765 41.235 42.059 -0.099 0.000 0.893 16 L HN 0.223 nan 8.230 nan 0.000 0.438 17 L N -1.434 119.730 121.223 -0.099 0.000 1.943 17 L HA -0.291 4.044 4.340 -0.008 0.000 0.215 17 L C 2.652 179.550 176.870 0.046 0.000 1.074 17 L CA 1.894 56.697 54.840 -0.063 0.000 0.759 17 L CB -1.142 40.798 42.059 -0.199 0.000 0.888 17 L HN 0.434 nan 8.230 nan 0.000 0.433 18 H N -0.087 118.966 119.070 -0.028 0.000 2.357 18 H HA -0.255 4.296 4.556 -0.007 0.000 0.296 18 H C 1.905 177.282 175.328 0.082 0.000 1.108 18 H CA 2.179 58.246 56.048 0.033 0.000 1.273 18 H CB -0.145 29.606 29.762 -0.017 0.000 1.367 18 H HN 0.149 nan 8.280 nan 0.000 0.498 19 L N -0.138 121.096 121.223 0.017 0.000 2.017 19 L HA -0.148 4.187 4.340 -0.008 0.000 0.208 19 L C 2.610 179.571 176.870 0.150 0.000 1.073 19 L CA 2.256 57.086 54.840 -0.017 0.000 0.745 19 L CB -0.720 41.266 42.059 -0.122 0.000 0.894 19 L HN 0.510 nan 8.230 nan 0.000 0.432 20 M N -0.845 118.904 119.600 0.248 0.000 2.080 20 M HA -0.259 4.216 4.480 -0.008 0.000 0.260 20 M C 2.207 178.556 176.300 0.082 0.000 1.068 20 M CA 2.172 57.613 55.300 0.235 0.000 1.109 20 M CB -0.290 32.412 32.600 0.170 0.000 1.342 20 M HN 0.349 nan 8.290 nan 0.000 0.405 21 I N -0.198 120.413 120.570 0.068 0.000 2.248 21 I HA -0.336 3.830 4.170 -0.008 0.000 0.248 21 I C 1.981 178.075 176.117 -0.038 0.000 1.107 21 I CA 1.564 62.869 61.300 0.008 0.000 1.373 21 I CB -0.866 37.107 38.000 -0.046 0.000 1.055 21 I HN 0.439 nan 8.210 nan 0.000 0.418 22 H N -0.350 118.675 119.070 -0.076 0.000 2.431 22 H HA 0.048 4.599 4.556 -0.008 0.000 0.295 22 H C 2.485 177.820 175.328 0.011 0.000 1.038 22 H CA 1.047 57.065 56.048 -0.049 0.000 1.360 22 H CB -0.209 29.485 29.762 -0.114 0.000 1.433 22 H HN 0.108 nan 8.280 nan 0.000 0.536 23 S N 0.315 116.106 115.700 0.152 0.000 2.419 23 S HA -0.045 4.421 4.470 -0.008 0.000 0.233 23 S C 1.446 176.042 174.600 -0.006 0.000 1.016 23 S CA 0.988 59.251 58.200 0.105 0.000 0.974 23 S CB -0.002 63.333 63.200 0.225 0.000 0.786 23 S HN 0.314 nan 8.310 nan 0.000 0.492 24 L N -0.759 120.434 121.223 -0.050 0.000 2.959 24 L HA 0.321 4.656 4.340 -0.008 0.000 0.259 24 L C 1.099 177.935 176.870 -0.056 0.000 1.185 24 L CA 0.001 54.755 54.840 -0.143 0.000 0.998 24 L CB -0.173 41.716 42.059 -0.284 0.000 1.337 24 L HN 0.192 nan 8.230 nan 0.000 0.555 25 Y N 0.914 121.163 120.300 -0.086 0.000 2.639 25 Y HA -0.134 4.412 4.550 -0.008 0.000 0.297 25 Y C 2.384 178.271 175.900 -0.022 0.000 1.151 25 Y CA 0.882 58.944 58.100 -0.064 0.000 1.335 25 Y CB 0.140 38.547 38.460 -0.088 0.000 0.994 25 Y HN 0.161 nan 8.280 nan 0.000 0.548 26 S N -0.113 115.606 115.700 0.032 0.000 2.371 26 S HA -0.096 4.369 4.470 -0.008 0.000 0.224 26 S C 0.770 175.348 174.600 -0.037 0.000 1.029 26 S CA 1.038 59.252 58.200 0.022 0.000 0.978 26 S CB -0.112 63.115 63.200 0.046 0.000 0.833 26 S HN 0.432 nan 8.310 nan 0.000 0.466 27 N N 1.843 120.501 118.700 -0.069 0.000 3.040 27 N HA 0.139 4.875 4.740 -0.008 0.000 0.305 27 N C 0.702 176.168 175.510 -0.073 0.000 1.611 27 N CA -0.070 52.954 53.050 -0.043 0.000 1.049 27 N CB 0.843 39.310 38.487 -0.032 0.000 1.342 27 N HN 0.570 nan 8.380 nan 0.000 0.497 28 K N -0.016 120.306 120.400 -0.130 0.000 2.148 28 K HA -0.083 4.233 4.320 -0.008 0.000 0.204 28 K C 0.593 177.326 176.600 0.222 0.000 1.050 28 K CA 1.121 57.360 56.287 -0.079 0.000 0.942 28 K CB 0.054 32.380 32.500 -0.290 0.000 0.724 28 K HN -0.078 nan 8.250 nan 0.000 0.446 29 E N 1.340 121.692 120.200 0.254 0.000 2.448 29 E HA -0.117 4.229 4.350 -0.008 0.000 0.203 29 E C 1.603 178.246 176.600 0.072 0.000 1.046 29 E CA 0.662 57.249 56.400 0.312 0.000 0.871 29 E CB -0.426 29.425 29.700 0.252 0.000 0.790 29 E HN 0.424 nan 8.360 nan 0.000 0.545 30 I N 0.501 121.083 120.570 0.019 0.000 2.394 30 I HA -0.237 3.928 4.170 -0.008 0.000 0.251 30 I C 1.774 177.751 176.117 -0.233 0.000 1.136 30 I CA 0.762 61.959 61.300 -0.171 0.000 1.425 30 I CB -0.042 37.886 38.000 -0.119 0.000 1.079 30 I HN 0.180 nan 8.210 nan 0.000 0.425 31 F N -0.048 119.748 119.950 -0.256 0.000 2.102 31 F HA -0.226 4.296 4.527 -0.008 0.000 0.298 31 F C 2.035 177.675 175.800 -0.267 0.000 1.105 31 F CA 0.950 58.783 58.000 -0.278 0.000 1.239 31 F CB -1.463 37.345 39.000 -0.319 0.000 0.991 31 F HN -0.069 nan 8.300 nan 0.000 0.474 32 L N 1.259 121.528 121.223 -1.590 0.000 2.081 32 L HA -0.185 4.150 4.340 -0.008 0.000 0.212 32 L C 2.760 179.304 176.870 -0.543 0.000 1.080 32 L CA 1.831 56.029 54.840 -1.070 0.000 0.754 32 L CB -1.231 40.285 42.059 -0.904 0.000 0.893 32 L HN 0.419 nan 8.230 nan 0.000 0.433 33 R N -0.928 119.190 120.500 -0.637 0.000 2.075 33 R HA -0.143 4.193 4.340 -0.008 0.000 0.232 33 R C 1.964 178.073 176.300 -0.318 0.000 1.126 33 R CA 1.257 56.999 56.100 -0.597 0.000 0.963 33 R CB -0.051 29.574 30.300 -1.125 0.000 0.858 33 R HN 0.322 nan 8.270 nan 0.000 0.435 34 E N 0.645 120.679 120.200 -0.277 0.000 2.208 34 E HA -0.122 4.224 4.350 -0.008 0.000 0.193 34 E C 2.019 178.539 176.600 -0.132 0.000 0.988 34 E CA 0.796 57.102 56.400 -0.157 0.000 0.828 34 E CB 0.031 29.654 29.700 -0.129 0.000 0.763 34 E HN 0.432 nan 8.360 nan 0.000 0.478 35 L N -0.136 120.985 121.223 -0.170 0.000 2.068 35 L HA -0.054 4.281 4.340 -0.008 0.000 0.204 35 L C 2.458 179.263 176.870 -0.108 0.000 1.076 35 L CA 0.615 55.376 54.840 -0.132 0.000 0.753 35 L CB -0.416 41.558 42.059 -0.143 0.000 0.910 35 L HN 0.044 nan 8.230 nan 0.000 0.439 36 I N -0.343 120.148 120.570 -0.130 0.000 2.163 36 I HA -0.349 3.817 4.170 -0.008 0.000 0.243 36 I C 2.915 178.974 176.117 -0.097 0.000 1.085 36 I CA 1.579 62.811 61.300 -0.114 0.000 1.347 36 I CB -0.436 37.484 38.000 -0.133 0.000 1.044 36 I HN 0.242 nan 8.210 nan 0.000 0.408 37 S N 1.116 116.762 115.700 -0.090 0.000 2.372 37 S HA -0.259 4.207 4.470 -0.008 0.000 0.227 37 S C 1.968 176.612 174.600 0.074 0.000 1.044 37 S CA 2.215 60.426 58.200 0.019 0.000 1.050 37 S CB -0.370 62.882 63.200 0.087 0.000 0.901 37 S HN 0.419 nan 8.310 nan 0.000 0.447 38 N N 1.692 120.388 118.700 -0.008 0.000 2.142 38 N HA 0.054 4.789 4.740 -0.008 0.000 0.186 38 N C 1.977 177.454 175.510 -0.054 0.000 1.023 38 N CA 1.367 54.394 53.050 -0.040 0.000 0.852 38 N CB -1.085 37.369 38.487 -0.055 0.000 0.998 38 N HN 0.532 nan 8.380 nan 0.000 0.424 39 A N 0.317 123.104 122.820 -0.055 0.000 1.917 39 A HA -0.191 4.125 4.320 -0.008 0.000 0.219 39 A C 2.460 180.015 177.584 -0.049 0.000 1.182 39 A CA 2.180 54.182 52.037 -0.059 0.000 0.633 39 A CB -0.994 17.968 19.000 -0.063 0.000 0.819 39 A HN 0.351 nan 8.150 nan 0.000 0.448 40 S N -0.261 115.421 115.700 -0.029 0.000 2.356 40 S HA -0.198 4.267 4.470 -0.008 0.000 0.223 40 S C 1.681 176.267 174.600 -0.023 0.000 1.032 40 S CA 1.637 59.836 58.200 -0.001 0.000 1.005 40 S CB -0.598 62.627 63.200 0.041 0.000 0.867 40 S HN 0.601 nan 8.310 nan 0.000 0.449 41 D N 1.367 121.734 120.400 -0.056 0.000 2.182 41 D HA -0.086 4.550 4.640 -0.008 0.000 0.201 41 D C 2.156 178.341 176.300 -0.191 0.000 0.986 41 D CA 1.270 55.157 54.000 -0.188 0.000 0.847 41 D CB -0.421 40.258 40.800 -0.201 0.000 0.942 41 D HN 0.554 nan 8.370 nan 0.000 0.467 42 A N 1.372 124.117 122.820 -0.125 0.000 1.873 42 A HA 0.007 4.323 4.320 -0.008 0.000 0.215 42 A C 2.408 179.948 177.584 -0.073 0.000 1.186 42 A CA 1.930 53.904 52.037 -0.106 0.000 0.616 42 A CB -0.666 18.282 19.000 -0.088 0.000 0.823 42 A HN 0.229 nan 8.150 nan 0.000 0.442 43 A N 0.222 123.014 122.820 -0.046 0.000 1.917 43 A HA -0.241 4.075 4.320 -0.008 0.000 0.219 43 A C 1.786 179.377 177.584 0.011 0.000 1.182 43 A CA 2.068 54.105 52.037 0.000 0.000 0.633 43 A CB -0.673 18.341 19.000 0.022 0.000 0.819 43 A HN 0.489 nan 8.150 nan 0.000 0.448 44 D N 0.001 120.373 120.400 -0.047 0.000 2.087 44 D HA -0.144 4.491 4.640 -0.008 0.000 0.192 44 D C 1.925 178.227 176.300 0.004 0.000 0.993 44 D CA 1.326 55.286 54.000 -0.066 0.000 0.828 44 D CB -0.283 40.266 40.800 -0.417 0.000 0.968 44 D HN 0.197 nan 8.370 nan 0.000 0.448 45 K N 0.591 120.944 120.400 -0.077 0.000 2.032 45 K HA -0.200 4.115 4.320 -0.008 0.000 0.218 45 K C 2.190 178.851 176.600 0.101 0.000 1.054 45 K CA 0.596 56.917 56.287 0.057 0.000 0.941 45 K CB -1.135 31.352 32.500 -0.022 0.000 0.720 45 K HN 0.167 nan 8.250 nan 0.000 0.449 46 L N 1.701 122.926 121.223 0.003 0.000 1.971 46 L HA -0.224 4.111 4.340 -0.008 0.000 0.215 46 L C 2.404 179.218 176.870 -0.093 0.000 1.072 46 L CA 1.818 56.613 54.840 -0.074 0.000 0.758 46 L CB -0.485 41.513 42.059 -0.102 0.000 0.889 46 L HN 0.124 nan 8.230 nan 0.000 0.433 47 R N -1.576 118.942 120.500 0.030 0.000 2.117 47 R HA -0.229 4.107 4.340 -0.008 0.000 0.243 47 R C 2.205 178.604 176.300 0.164 0.000 1.143 47 R CA 1.712 57.888 56.100 0.127 0.000 0.968 47 R CB -0.763 29.682 30.300 0.242 0.000 0.863 47 R HN 0.423 nan 8.270 nan 0.000 0.444 48 F N 1.898 121.870 119.950 0.036 0.000 2.046 48 F HA -0.186 4.336 4.527 -0.008 0.000 0.297 48 F C 2.164 177.960 175.800 -0.008 0.000 1.123 48 F CA 1.532 59.557 58.000 0.041 0.000 1.199 48 F CB -0.325 38.730 39.000 0.091 0.000 0.972 48 F HN -0.195 nan 8.300 nan 0.000 0.474 49 R N 0.393 120.768 120.500 -0.208 0.000 2.091 49 R HA -0.121 4.215 4.340 -0.008 0.000 0.238 49 R C 2.421 178.569 176.300 -0.254 0.000 1.136 49 R CA 1.310 57.203 56.100 -0.345 0.000 0.959 49 R CB -1.133 29.044 30.300 -0.204 0.000 0.856 49 R HN 0.405 nan 8.270 nan 0.000 0.437 50 A N 1.681 124.363 122.820 -0.229 0.000 1.997 50 A HA -0.193 4.123 4.320 -0.008 0.000 0.221 50 A C 2.103 179.649 177.584 -0.064 0.000 1.172 50 A CA 1.333 53.219 52.037 -0.251 0.000 0.645 50 A CB -0.615 18.084 19.000 -0.502 0.000 0.813 50 A HN 0.177 nan 8.150 nan 0.000 0.454 51 L N -0.494 120.699 121.223 -0.050 0.000 1.910 51 L HA -0.231 4.105 4.340 -0.008 0.000 0.221 51 L C 2.915 179.755 176.870 -0.050 0.000 1.084 51 L CA 1.850 56.684 54.840 -0.011 0.000 0.779 51 L CB -0.964 41.083 42.059 -0.020 0.000 0.888 51 L HN 0.406 nan 8.230 nan 0.000 0.432 52 S N -0.438 115.188 115.700 -0.123 0.000 2.400 52 S HA -0.226 4.240 4.470 -0.008 0.000 0.234 52 S C 0.960 175.512 174.600 -0.080 0.000 1.049 52 S CA 1.813 59.947 58.200 -0.111 0.000 1.039 52 S CB -0.475 62.620 63.200 -0.174 0.000 0.856 52 S HN 0.500 nan 8.310 nan 0.000 0.465 53 N N 0.254 118.900 118.700 -0.090 0.000 2.725 53 N HA 0.330 5.066 4.740 -0.008 0.000 0.248 53 N C -2.873 172.607 175.510 -0.049 0.000 1.402 53 N CA -2.027 50.985 53.050 -0.063 0.000 0.766 53 N CB 1.082 39.522 38.487 -0.077 0.000 1.223 53 N HN -0.201 nan 8.380 nan 0.000 0.515 54 P HA -0.095 nan 4.420 nan 0.000 0.224 54 P C 0.579 177.934 177.300 0.092 0.000 1.142 54 P CA 0.817 63.974 63.100 0.094 0.000 0.778 54 P CB 0.351 32.121 31.700 0.117 0.000 0.764 55 D N -0.974 119.442 120.400 0.027 0.000 2.178 55 D HA -0.102 4.534 4.640 -0.008 0.000 0.201 55 D C 1.887 178.194 176.300 0.012 0.000 0.980 55 D CA 0.837 54.851 54.000 0.024 0.000 0.842 55 D CB -0.374 40.427 40.800 0.001 0.000 0.948 55 D HN 0.197 nan 8.370 nan 0.000 0.472 56 L N -0.288 120.903 121.223 -0.053 0.000 2.081 56 L HA -0.229 4.106 4.340 -0.008 0.000 0.212 56 L C 1.917 178.737 176.870 -0.084 0.000 1.080 56 L CA 1.159 55.932 54.840 -0.113 0.000 0.754 56 L CB -0.562 41.366 42.059 -0.218 0.000 0.893 56 L HN 0.147 nan 8.230 nan 0.000 0.433 57 Y N -0.218 120.077 120.300 -0.009 0.000 2.619 57 Y HA -0.072 4.474 4.550 -0.007 0.000 0.308 57 Y C 1.005 176.899 175.900 -0.009 0.000 1.192 57 Y CA -0.204 57.891 58.100 -0.008 0.000 1.319 57 Y CB -0.607 37.850 38.460 -0.005 0.000 1.030 57 Y HN 0.175 nan 8.280 nan 0.000 0.517 58 E N 1.022 121.292 120.200 0.117 0.000 0.808 58 E HA -0.273 4.072 4.350 -0.008 0.000 0.262 58 E C 1.410 178.049 176.600 0.066 0.000 0.578 58 E CA 0.711 57.155 56.400 0.073 0.000 0.872 58 E CB -0.974 28.748 29.700 0.036 0.000 0.868 58 E HN 0.714 nan 8.360 nan 0.000 0.288 59 G N 3.631 112.469 108.800 0.064 0.000 4.039 59 G HA2 -0.394 3.562 3.960 -0.008 0.000 0.220 59 G HA3 -0.394 3.562 3.960 -0.008 0.000 0.220 59 G C -0.147 174.769 174.900 0.027 0.000 1.391 59 G CA 0.225 45.345 45.100 0.034 0.000 0.920 59 G HN 0.753 nan 8.290 nan 0.000 0.599 60 D N 2.215 122.640 120.400 0.040 0.000 2.393 60 D HA 0.497 5.133 4.640 -0.008 0.000 0.232 60 D C 0.915 177.251 176.300 0.061 0.000 1.192 60 D CA 0.312 54.329 54.000 0.027 0.000 0.882 60 D CB 0.826 41.635 40.800 0.015 0.000 1.038 60 D HN 0.702 nan 8.370 nan 0.000 0.499 61 G N 1.896 110.692 108.800 -0.007 0.000 3.453 61 G HA2 -0.030 3.925 3.960 -0.008 0.000 0.263 61 G HA3 -0.030 3.925 3.960 -0.008 0.000 0.263 61 G C 0.237 175.086 174.900 -0.084 0.000 1.060 61 G CA -0.318 44.731 45.100 -0.085 0.000 0.793 61 G HN 0.259 nan 8.290 nan 0.000 0.532 62 E N 1.408 121.585 120.200 -0.037 0.000 2.014 62 E HA 0.306 4.651 4.350 -0.008 0.000 0.275 62 E C 0.089 176.679 176.600 -0.016 0.000 0.997 62 E CA -0.251 56.127 56.400 -0.036 0.000 0.804 62 E CB 1.366 31.041 29.700 -0.042 0.000 1.090 62 E HN 0.238 nan 8.360 nan 0.000 0.401 63 L N 4.322 125.549 121.223 0.007 0.000 2.397 63 L HA 0.376 4.712 4.340 -0.008 0.000 0.271 63 L C 0.725 177.582 176.870 -0.022 0.000 1.148 63 L CA -0.126 54.722 54.840 0.012 0.000 0.825 63 L CB 0.233 42.324 42.059 0.054 0.000 1.117 63 L HN 0.363 nan 8.230 nan 0.000 0.456 64 R N 2.597 123.071 120.500 -0.044 0.000 2.833 64 R HA 0.331 4.666 4.340 -0.008 0.000 0.259 64 R C -2.233 174.016 176.300 -0.086 0.000 1.047 64 R CA -0.693 55.369 56.100 -0.065 0.000 0.916 64 R CB 0.573 30.824 30.300 -0.083 0.000 1.259 64 R HN 0.321 nan 8.270 nan 0.000 0.482 65 V N 3.270 123.138 119.914 -0.077 0.000 2.394 65 V HA 0.614 4.730 4.120 -0.008 0.000 0.282 65 V C -0.351 175.692 176.094 -0.084 0.000 1.031 65 V CA -0.712 61.538 62.300 -0.082 0.000 0.881 65 V CB 1.073 32.855 31.823 -0.067 0.000 0.982 65 V HN 0.710 nan 8.190 nan 0.000 0.451 66 R N 4.906 125.336 120.500 -0.118 0.000 2.338 66 R HA 0.691 5.027 4.340 -0.008 0.000 0.317 66 R C -1.252 175.058 176.300 0.018 0.000 0.968 66 R CA -0.610 55.426 56.100 -0.106 0.000 0.849 66 R CB 2.129 32.178 30.300 -0.419 0.000 1.128 66 R HN 0.584 nan 8.270 nan 0.000 0.448 67 V N 2.104 122.097 119.914 0.131 0.000 2.547 67 V HA 0.577 4.693 4.120 -0.008 0.000 0.299 67 V C -0.092 176.153 176.094 0.253 0.000 1.040 67 V CA -0.457 61.941 62.300 0.164 0.000 0.913 67 V CB 1.734 33.641 31.823 0.138 0.000 0.992 67 V HN 1.035 nan 8.190 nan 0.000 0.449 68 S N 3.439 119.272 115.700 0.222 0.000 2.587 68 S HA 0.889 5.354 4.470 -0.008 0.000 0.269 68 S C -1.199 173.489 174.600 0.147 0.000 1.154 68 S CA -0.815 57.440 58.200 0.093 0.000 0.824 68 S CB 2.074 65.340 63.200 0.110 0.000 1.118 68 S HN 1.026 nan 8.310 nan 0.000 0.462 69 F N -0.700 119.301 119.950 0.086 0.000 2.662 69 F HA 0.889 5.411 4.527 -0.008 0.000 0.312 69 F C -1.387 174.447 175.800 0.056 0.000 1.113 69 F CA -0.852 57.193 58.000 0.076 0.000 0.951 69 F CB 1.224 40.275 39.000 0.086 0.000 1.344 69 F HN 0.670 nan 8.300 nan 0.000 0.462 70 D N 0.751 121.309 120.400 0.263 0.000 2.696 70 D HA 0.359 4.995 4.640 -0.008 0.000 0.251 70 D C -0.060 176.359 176.300 0.198 0.000 1.188 70 D CA -0.599 53.496 54.000 0.158 0.000 0.876 70 D CB 2.177 43.030 40.800 0.089 0.000 1.334 70 D HN 0.631 nan 8.370 nan 0.000 0.540 71 K N 1.706 122.224 120.400 0.198 0.000 2.057 71 K HA -0.065 4.251 4.320 -0.008 0.000 0.206 71 K C 0.799 177.454 176.600 0.091 0.000 1.050 71 K CA 1.010 57.387 56.287 0.149 0.000 0.935 71 K CB 0.207 32.791 32.500 0.139 0.000 0.715 71 K HN 0.441 nan 8.250 nan 0.000 0.439 72 D N 0.570 121.017 120.400 0.078 0.000 2.224 72 D HA -0.073 4.562 4.640 -0.008 0.000 0.205 72 D C 1.448 177.788 176.300 0.067 0.000 0.965 72 D CA 1.134 55.171 54.000 0.063 0.000 0.852 72 D CB 0.197 41.029 40.800 0.054 0.000 0.947 72 D HN 0.158 nan 8.370 nan 0.000 0.494 73 K N -0.063 120.383 120.400 0.077 0.000 2.323 73 K HA 0.179 4.495 4.320 -0.008 0.000 0.197 73 K C 0.061 176.703 176.600 0.070 0.000 1.043 73 K CA -0.085 56.257 56.287 0.092 0.000 0.997 73 K CB 0.717 33.278 32.500 0.101 0.000 0.807 73 K HN -0.101 nan 8.250 nan 0.000 0.497 74 R N 1.354 121.885 120.500 0.050 0.000 3.322 74 R HA -0.115 4.220 4.340 -0.008 0.000 0.266 74 R C -0.812 175.464 176.300 -0.039 0.000 1.072 74 R CA 0.777 56.869 56.100 -0.014 0.000 0.715 74 R CB -2.553 27.673 30.300 -0.124 0.000 1.199 74 R HN 0.388 nan 8.270 nan 0.000 0.421 75 T N -2.620 111.973 114.554 0.064 0.000 2.916 75 T HA 0.732 5.077 4.350 -0.008 0.000 0.292 75 T C -0.605 174.180 174.700 0.142 0.000 1.055 75 T CA -1.122 61.024 62.100 0.077 0.000 1.009 75 T CB 2.439 71.373 68.868 0.109 0.000 1.118 75 T HN 0.098 nan 8.240 nan 0.000 0.497 76 L N 1.197 122.495 121.223 0.124 0.000 2.349 76 L HA 0.699 5.034 4.340 -0.008 0.000 0.278 76 L C -0.524 176.426 176.870 0.134 0.000 0.996 76 L CA -0.017 54.934 54.840 0.185 0.000 0.825 76 L CB 2.035 44.198 42.059 0.173 0.000 1.243 76 L HN 0.966 nan 8.230 nan 0.000 0.412 77 T N 6.195 120.836 114.554 0.145 0.000 2.807 77 T HA 0.662 5.007 4.350 -0.008 0.000 0.279 77 T C -0.445 174.308 174.700 0.089 0.000 0.993 77 T CA -0.180 61.981 62.100 0.102 0.000 0.970 77 T CB 0.782 69.713 68.868 0.105 0.000 0.950 77 T HN 0.401 nan 8.240 nan 0.000 0.441 78 I N 3.188 123.785 120.570 0.045 0.000 2.465 78 I HA 0.585 4.750 4.170 -0.008 0.000 0.291 78 I C -0.158 175.955 176.117 -0.008 0.000 1.014 78 I CA -0.689 60.620 61.300 0.016 0.000 1.093 78 I CB 1.988 39.980 38.000 -0.014 0.000 1.267 78 I HN 0.654 nan 8.210 nan 0.000 0.431 79 S N 3.367 119.047 115.700 -0.034 0.000 2.566 79 S HA 0.622 5.088 4.470 -0.008 0.000 0.273 79 S C -1.433 173.115 174.600 -0.086 0.000 1.157 79 S CA -0.933 57.235 58.200 -0.054 0.000 0.938 79 S CB 1.997 65.164 63.200 -0.054 0.000 1.087 79 S HN 0.677 nan 8.310 nan 0.000 0.474 80 D N 0.616 120.972 120.400 -0.073 0.000 2.419 80 D HA 0.473 5.109 4.640 -0.008 0.000 0.234 80 D C -0.258 176.002 176.300 -0.067 0.000 1.014 80 D CA -0.893 53.061 54.000 -0.077 0.000 0.919 80 D CB 0.822 41.585 40.800 -0.063 0.000 1.366 80 D HN 0.420 nan 8.370 nan 0.000 0.490 81 N N 0.564 119.227 118.700 -0.062 0.000 2.839 81 N HA 0.238 4.974 4.740 -0.008 0.000 0.314 81 N C 0.257 175.753 175.510 -0.023 0.000 1.449 81 N CA -0.695 52.330 53.050 -0.043 0.000 1.050 81 N CB 0.689 39.150 38.487 -0.042 0.000 1.364 81 N HN 0.527 nan 8.380 nan 0.000 0.512 82 G N -0.452 108.328 108.800 -0.034 0.000 2.582 82 G HA2 0.151 4.106 3.960 -0.008 0.000 0.232 82 G HA3 0.151 4.106 3.960 -0.008 0.000 0.232 82 G C 0.700 175.573 174.900 -0.045 0.000 1.458 82 G CA -0.410 44.670 45.100 -0.034 0.000 1.062 82 G HN 0.078 nan 8.290 nan 0.000 0.566 83 V N 0.343 120.223 119.914 -0.056 0.000 2.759 83 V HA 0.241 4.357 4.120 -0.008 0.000 0.256 83 V C 1.649 177.711 176.094 -0.053 0.000 1.080 83 V CA 2.083 64.347 62.300 -0.061 0.000 1.101 83 V CB -1.248 30.540 31.823 -0.059 0.000 0.698 83 V HN 1.779 nan 8.190 nan 0.000 0.477 84 G N -0.114 108.653 108.800 -0.055 0.000 2.915 84 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.337 84 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.337 84 G C -0.552 174.321 174.900 -0.045 0.000 1.477 84 G CA 0.354 45.426 45.100 -0.048 0.000 0.916 84 G HN 0.526 nan 8.290 nan 0.000 0.550 85 M N -0.006 119.571 119.600 -0.037 0.000 2.755 85 M HA 0.686 5.162 4.480 -0.008 0.000 0.298 85 M C 0.650 176.947 176.300 -0.005 0.000 1.251 85 M CA -0.410 54.875 55.300 -0.024 0.000 0.817 85 M CB 2.513 35.088 32.600 -0.042 0.000 1.760 85 M HN 1.011 nan 8.290 nan 0.000 0.473 86 T N -2.913 111.643 114.554 0.004 0.000 2.949 86 T HA 0.463 4.808 4.350 -0.008 0.000 0.287 86 T C 0.687 175.400 174.700 0.021 0.000 1.034 86 T CA -0.918 61.190 62.100 0.014 0.000 1.018 86 T CB 1.982 70.856 68.868 0.010 0.000 1.135 86 T HN 0.777 nan 8.240 nan 0.000 0.532 87 R N 0.148 120.671 120.500 0.038 0.000 2.103 87 R HA -0.156 4.180 4.340 -0.008 0.000 0.242 87 R C 1.493 177.818 176.300 0.041 0.000 1.142 87 R CA 2.114 58.250 56.100 0.059 0.000 0.960 87 R CB -0.459 29.882 30.300 0.068 0.000 0.858 87 R HN 0.707 nan 8.270 nan 0.000 0.439 88 D N -0.150 120.260 120.400 0.017 0.000 2.183 88 D HA -0.128 4.508 4.640 -0.008 0.000 0.203 88 D C 1.633 177.897 176.300 -0.060 0.000 0.969 88 D CA 1.031 55.026 54.000 -0.008 0.000 0.842 88 D CB 0.059 40.853 40.800 -0.011 0.000 0.957 88 D HN 0.430 nan 8.370 nan 0.000 0.484 89 E N 0.420 120.590 120.200 -0.051 0.000 2.031 89 E HA -0.127 4.219 4.350 -0.008 0.000 0.193 89 E C 2.358 178.893 176.600 -0.108 0.000 0.994 89 E CA 0.575 56.928 56.400 -0.078 0.000 0.800 89 E CB 0.105 29.828 29.700 0.039 0.000 0.752 89 E HN -0.021 nan 8.360 nan 0.000 0.447 90 V N 1.583 121.461 119.914 -0.061 0.000 2.222 90 V HA -0.344 3.771 4.120 -0.008 0.000 0.252 90 V C 2.311 178.325 176.094 -0.132 0.000 1.060 90 V CA 2.065 64.296 62.300 -0.116 0.000 1.027 90 V CB -0.497 31.309 31.823 -0.028 0.000 0.644 90 V HN 0.306 nan 8.190 nan 0.000 0.448 91 I N -0.148 120.416 120.570 -0.010 0.000 2.194 91 I HA -0.279 3.887 4.170 -0.008 0.000 0.246 91 I C 2.333 178.430 176.117 -0.035 0.000 1.093 91 I CA 1.830 63.166 61.300 0.059 0.000 1.355 91 I CB -0.521 37.569 38.000 0.151 0.000 1.046 91 I HN 0.405 nan 8.210 nan 0.000 0.413 92 D N -0.194 120.115 120.400 -0.152 0.000 2.084 92 D HA -0.184 4.452 4.640 -0.008 0.000 0.194 92 D C 2.129 178.265 176.300 -0.275 0.000 0.990 92 D CA 1.491 55.341 54.000 -0.251 0.000 0.826 92 D CB -0.407 40.125 40.800 -0.447 0.000 0.971 92 D HN 0.444 nan 8.370 nan 0.000 0.453 93 H N -0.090 118.890 119.070 -0.150 0.000 2.403 93 H HA 0.128 4.680 4.556 -0.005 0.000 0.298 93 H C 2.434 177.546 175.328 -0.360 0.000 1.059 93 H CA 0.416 56.326 56.048 -0.230 0.000 1.363 93 H CB -0.018 29.584 29.762 -0.267 0.000 1.410 93 H HN 0.128 nan 8.280 nan 0.000 0.528 94 L N -0.431 120.560 121.223 -0.387 0.000 2.202 94 L HA 0.117 4.453 4.340 -0.008 0.000 0.205 94 L C 2.507 179.168 176.870 -0.348 0.000 1.083 94 L CA 0.789 55.184 54.840 -0.742 0.000 0.790 94 L CB -0.148 41.113 42.059 -1.331 0.000 0.942 94 L HN 0.230 nan 8.230 nan 0.000 0.452 95 G N -1.035 107.653 108.800 -0.186 0.000 2.813 95 G HA2 0.054 4.009 3.960 -0.008 0.000 0.209 95 G HA3 0.054 4.009 3.960 -0.008 0.000 0.209 95 G C 0.514 175.610 174.900 0.326 0.000 1.150 95 G CA 0.474 45.584 45.100 0.017 0.000 0.785 95 G HN 0.274 nan 8.290 nan 0.000 0.535 96 T N -0.704 113.953 114.554 0.171 0.000 2.626 96 T HA 0.706 5.051 4.350 -0.008 0.000 0.279 96 T C -0.642 174.137 174.700 0.133 0.000 0.983 96 T CA -0.509 61.691 62.100 0.166 0.000 1.059 96 T CB 1.844 70.781 68.868 0.114 0.000 1.396 96 T HN -0.021 nan 8.240 nan 0.000 0.519 97 I N -1.073 119.557 120.570 0.101 0.000 3.434 97 I HA 0.676 4.842 4.170 -0.008 0.000 0.317 97 I C -1.299 174.855 176.117 0.061 0.000 1.230 97 I CA -1.554 59.798 61.300 0.088 0.000 0.918 97 I CB 2.065 40.129 38.000 0.107 0.000 1.337 97 I HN 0.758 nan 8.210 nan 0.000 0.482 98 A N 2.196 125.046 122.820 0.051 0.000 3.474 98 A HA 0.453 4.769 4.320 -0.008 0.000 0.251 98 A C -0.568 177.051 177.584 0.058 0.000 1.062 98 A CA -0.204 51.861 52.037 0.047 0.000 0.945 98 A CB 0.381 19.398 19.000 0.028 0.000 1.296 98 A HN 0.501 nan 8.150 nan 0.000 0.592 99 K N 1.147 121.591 120.400 0.073 0.000 2.834 99 K HA 0.383 4.698 4.320 -0.008 0.000 0.259 99 K C -1.170 175.480 176.600 0.084 0.000 1.158 99 K CA 0.127 56.471 56.287 0.095 0.000 1.068 99 K CB 0.784 33.337 32.500 0.087 0.000 1.324 99 K HN 0.379 nan 8.250 nan 0.000 0.552 100 S N -0.083 115.688 115.700 0.120 0.000 2.718 100 S HA 0.963 5.428 4.470 -0.008 0.000 0.292 100 S C -0.067 174.648 174.600 0.191 0.000 1.125 100 S CA -0.010 58.256 58.200 0.110 0.000 1.013 100 S CB 1.580 64.847 63.200 0.113 0.000 1.192 100 S HN 0.805 nan 8.310 nan 0.000 0.535 101 G N -0.353 108.566 108.800 0.198 0.000 2.350 101 G HA2 0.398 4.353 3.960 -0.008 0.000 0.304 101 G HA3 0.398 4.353 3.960 -0.008 0.000 0.304 101 G C -1.762 173.245 174.900 0.179 0.000 1.421 101 G CA -0.737 44.605 45.100 0.405 0.000 0.934 101 G HN 0.671 nan 8.290 nan 0.000 0.632 102 T N 0.929 115.611 114.554 0.214 0.000 3.050 102 T HA 0.673 5.019 4.350 -0.008 0.000 0.310 102 T C 0.171 174.972 174.700 0.168 0.000 0.978 102 T CA -0.617 61.558 62.100 0.125 0.000 1.013 102 T CB 2.042 70.976 68.868 0.110 0.000 1.000 102 T HN 0.685 nan 8.240 nan 0.000 0.447 103 K N 0.992 121.456 120.400 0.106 0.000 3.157 103 K HA 0.553 4.868 4.320 -0.008 0.000 0.309 103 K C 0.738 177.364 176.600 0.042 0.000 1.183 103 K CA -0.323 56.103 56.287 0.232 0.000 1.198 103 K CB -0.199 32.413 32.500 0.186 0.000 3.317 103 K HN 0.391 nan 8.250 nan 0.000 1.071 104 S N 0.660 116.213 115.700 -0.245 0.000 3.380 104 S HA -0.180 4.285 4.470 -0.008 0.000 0.300 104 S C 0.739 175.214 174.600 -0.209 0.000 1.255 104 S CA 1.094 59.137 58.200 -0.261 0.000 0.963 104 S CB -1.568 61.552 63.200 -0.134 0.000 1.106 104 S HN 0.452 nan 8.310 nan 0.000 0.629 105 F N -0.165 119.753 119.950 -0.054 0.000 2.661 105 F HA 0.393 4.915 4.527 -0.008 0.000 0.298 105 F C 1.545 177.326 175.800 -0.032 0.000 1.137 105 F CA 0.368 58.349 58.000 -0.032 0.000 1.454 105 F CB -0.317 38.673 39.000 -0.017 0.000 1.103 105 F HN 0.392 nan 8.300 nan 0.000 0.577 106 L N 0.953 121.835 121.223 -0.568 0.000 2.610 106 L HA 0.136 4.472 4.340 -0.008 0.000 0.232 106 L C 0.823 177.613 176.870 -0.135 0.000 1.149 106 L CA 1.006 55.660 54.840 -0.310 0.000 0.872 106 L CB -0.718 41.056 42.059 -0.476 0.000 0.992 106 L HN 0.413 nan 8.230 nan 0.000 0.447 107 E N -0.195 119.939 120.200 -0.111 0.000 2.803 107 E HA 0.333 4.679 4.350 -0.008 0.000 0.250 107 E C 0.126 176.710 176.600 -0.027 0.000 1.102 107 E CA 0.391 56.749 56.400 -0.069 0.000 1.017 107 E CB 1.406 31.059 29.700 -0.078 0.000 1.346 107 E HN 0.338 nan 8.360 nan 0.000 0.532 118 Q N 3.528 123.369 119.800 0.069 0.000 2.222 118 Q HA 0.730 5.066 4.340 -0.008 0.000 0.252 118 Q C -1.100 174.946 176.000 0.077 0.000 0.926 118 Q CA -1.136 54.712 55.803 0.075 0.000 0.899 118 Q CB 1.209 29.992 28.738 0.075 0.000 1.250 118 Q HN 0.784 nan 8.270 nan 0.000 0.441 119 L N 4.432 125.704 121.223 0.083 0.000 2.435 119 L HA 0.344 4.680 4.340 -0.008 0.000 0.253 119 L C 0.444 177.411 176.870 0.161 0.000 1.087 119 L CA -0.256 54.639 54.840 0.091 0.000 0.950 119 L CB 0.289 42.378 42.059 0.050 0.000 1.304 119 L HN 0.802 nan 8.230 nan 0.000 0.453 120 I N 0.427 121.096 120.570 0.164 0.000 2.499 120 I HA 0.116 4.281 4.170 -0.008 0.000 0.243 120 I C 2.015 178.323 176.117 0.318 0.000 1.085 120 I CA 1.029 62.459 61.300 0.217 0.000 1.422 120 I CB -0.183 37.903 38.000 0.144 0.000 1.165 120 I HN 0.739 nan 8.210 nan 0.000 0.440 121 G N 1.174 110.106 108.800 0.220 0.000 3.581 121 G HA2 -0.352 3.604 3.960 -0.008 0.000 0.336 121 G HA3 -0.352 3.604 3.960 -0.008 0.000 0.336 121 G C 0.437 175.485 174.900 0.246 0.000 1.259 121 G CA 0.620 45.839 45.100 0.198 0.000 1.001 121 G HN 0.519 nan 8.290 nan 0.000 0.662 122 Q N 0.048 120.017 119.800 0.282 0.000 3.449 122 Q HA 0.513 4.849 4.340 -0.008 0.000 0.272 122 Q C -1.000 175.210 176.000 0.350 0.000 0.787 122 Q CA -0.150 55.830 55.803 0.295 0.000 0.904 122 Q CB 0.955 29.877 28.738 0.307 0.000 1.536 122 Q HN 0.901 nan 8.270 nan 0.000 0.387 123 F N -2.443 117.523 119.950 0.026 0.000 2.601 123 F HA 0.811 5.333 4.527 -0.008 0.000 0.309 123 F C 0.220 176.035 175.800 0.025 0.000 1.089 123 F CA -1.584 56.408 58.000 -0.014 0.000 0.940 123 F CB 0.507 39.437 39.000 -0.117 0.000 1.273 123 F HN 0.056 nan 8.300 nan 0.000 0.450 124 G N 2.168 111.068 108.800 0.167 0.000 2.272 124 G HA2 0.416 4.371 3.960 -0.008 0.000 0.247 124 G HA3 0.416 4.371 3.960 -0.008 0.000 0.247 124 G C 0.189 175.090 174.900 0.001 0.000 1.272 124 G CA -0.060 45.086 45.100 0.076 0.000 0.921 124 G HN 0.715 nan 8.290 nan 0.000 0.495 125 V N 3.933 123.827 119.914 -0.033 0.000 2.801 125 V HA 0.805 4.921 4.120 -0.008 0.000 0.145 125 V C 1.952 178.057 176.094 0.017 0.000 1.059 125 V CA 0.940 63.209 62.300 -0.051 0.000 1.425 125 V CB -1.267 30.512 31.823 -0.073 0.000 0.956 125 V HN 1.800 nan 8.190 nan 0.000 0.425 126 G N -1.144 107.651 108.800 -0.008 0.000 2.587 126 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.212 126 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.212 126 G C 0.102 174.988 174.900 -0.023 0.000 1.327 126 G CA 0.411 45.502 45.100 -0.015 0.000 0.898 126 G HN 0.759 nan 8.290 nan 0.000 0.551 127 F N 0.195 119.998 119.950 -0.245 0.000 2.045 127 F HA -0.195 4.328 4.527 -0.006 0.000 0.297 127 F C 2.738 178.368 175.800 -0.284 0.000 1.114 127 F CA 3.215 61.008 58.000 -0.345 0.000 1.207 127 F CB -0.515 38.149 39.000 -0.560 0.000 0.964 127 F HN 0.457 nan 8.300 nan 0.000 0.486 128 Y N 1.070 121.451 120.300 0.136 0.000 2.283 128 Y HA -0.280 4.264 4.550 -0.009 0.000 0.285 128 Y C 2.917 178.807 175.900 -0.017 0.000 1.176 128 Y CA 1.245 59.430 58.100 0.141 0.000 1.229 128 Y CB -1.684 36.922 38.460 0.243 0.000 0.975 128 Y HN 0.264 nan 8.280 nan 0.000 0.537 129 S N -0.351 115.365 115.700 0.027 0.000 2.440 129 S HA -0.298 4.167 4.470 -0.008 0.000 0.240 129 S C 2.294 176.803 174.600 -0.152 0.000 1.014 129 S CA 0.845 59.020 58.200 -0.042 0.000 0.980 129 S CB -0.921 62.239 63.200 -0.067 0.000 0.775 129 S HN 0.441 nan 8.310 nan 0.000 0.499 130 A N 1.201 123.816 122.820 -0.342 0.000 1.986 130 A HA -0.001 4.315 4.320 -0.008 0.000 0.220 130 A C 1.807 179.040 177.584 -0.586 0.000 1.171 130 A CA 1.451 53.146 52.037 -0.570 0.000 0.640 130 A CB -1.133 17.379 19.000 -0.812 0.000 0.811 130 A HN 0.615 nan 8.150 nan 0.000 0.451 131 F N -0.238 119.621 119.950 -0.152 0.000 2.502 131 F HA -0.009 4.514 4.527 -0.008 0.000 0.298 131 F C 1.966 177.693 175.800 -0.122 0.000 1.111 131 F CA 0.522 58.469 58.000 -0.087 0.000 1.445 131 F CB -0.326 38.694 39.000 0.032 0.000 1.081 131 F HN 0.153 nan 8.300 nan 0.000 0.558 132 I N -0.756 119.794 120.570 -0.033 0.000 2.208 132 I HA -0.276 3.889 4.170 -0.008 0.000 0.245 132 I C 2.013 178.069 176.117 -0.100 0.000 1.097 132 I CA 1.201 62.475 61.300 -0.043 0.000 1.363 132 I CB -0.444 37.496 38.000 -0.100 0.000 1.051 132 I HN -0.019 nan 8.210 nan 0.000 0.413 133 V N 0.067 119.759 119.914 -0.370 0.000 3.263 133 V HA 0.261 4.377 4.120 -0.008 0.000 0.248 133 V C 0.761 176.634 176.094 -0.369 0.000 1.145 133 V CA 0.460 62.462 62.300 -0.496 0.000 1.107 133 V CB 0.264 31.364 31.823 -1.206 0.000 0.797 133 V HN 0.330 nan 8.190 nan 0.000 0.467 134 A N 0.841 123.469 122.820 -0.320 0.000 2.330 134 A HA 0.516 4.831 4.320 -0.008 0.000 0.327 134 A C 0.461 178.104 177.584 0.099 0.000 1.155 134 A CA -0.197 51.750 52.037 -0.150 0.000 0.803 134 A CB 0.733 19.579 19.000 -0.257 0.000 1.208 134 A HN 0.350 nan 8.150 nan 0.000 0.477 135 D N 1.251 121.758 120.400 0.178 0.000 2.325 135 D HA 0.099 4.735 4.640 -0.008 0.000 0.225 135 D C 0.078 176.532 176.300 0.257 0.000 1.096 135 D CA 0.293 54.432 54.000 0.233 0.000 0.844 135 D CB 0.158 41.075 40.800 0.195 0.000 0.925 135 D HN 0.441 nan 8.370 nan 0.000 0.513 136 K N 0.035 120.600 120.400 0.276 0.000 2.584 136 K HA 0.288 4.604 4.320 -0.008 0.000 0.260 136 K C -2.225 174.494 176.600 0.197 0.000 0.949 136 K CA -0.570 55.874 56.287 0.260 0.000 0.888 136 K CB 2.052 34.620 32.500 0.112 0.000 1.330 136 K HN -0.148 nan 8.250 nan 0.000 0.432 137 V N 2.559 122.631 119.914 0.262 0.000 2.604 137 V HA 0.557 4.673 4.120 -0.008 0.000 0.305 137 V C -0.416 175.829 176.094 0.252 0.000 1.043 137 V CA -0.562 61.819 62.300 0.135 0.000 0.888 137 V CB 2.017 33.819 31.823 -0.035 0.000 0.995 137 V HN 0.832 nan 8.190 nan 0.000 0.429 138 T N 3.481 118.122 114.554 0.145 0.000 2.887 138 T HA 0.755 5.101 4.350 -0.008 0.000 0.288 138 T C -0.842 173.891 174.700 0.055 0.000 1.021 138 T CA -0.502 61.629 62.100 0.052 0.000 1.000 138 T CB 1.952 70.815 68.868 -0.007 0.000 1.034 138 T HN 0.402 nan 8.240 nan 0.000 0.467 139 V N 3.054 122.947 119.914 -0.034 0.000 2.668 139 V HA 0.534 4.650 4.120 -0.008 0.000 0.304 139 V C -0.525 175.538 176.094 -0.052 0.000 1.071 139 V CA -0.941 61.358 62.300 -0.001 0.000 0.894 139 V CB 1.994 33.834 31.823 0.028 0.000 1.008 139 V HN 0.726 nan 8.190 nan 0.000 0.425 140 R N 2.084 122.596 120.500 0.020 0.000 2.534 140 R HA 0.812 5.148 4.340 -0.008 0.000 0.301 140 R C -0.668 175.664 176.300 0.054 0.000 0.961 140 R CA -0.457 55.698 56.100 0.091 0.000 0.871 140 R CB 2.256 32.639 30.300 0.138 0.000 1.170 140 R HN 0.784 nan 8.270 nan 0.000 0.446 141 T N 1.401 115.990 114.554 0.058 0.000 2.932 141 T HA 0.385 4.731 4.350 -0.008 0.000 0.318 141 T C -1.555 173.163 174.700 0.031 0.000 1.265 141 T CA -0.831 61.282 62.100 0.022 0.000 1.036 141 T CB 1.589 70.450 68.868 -0.012 0.000 1.209 141 T HN 0.446 nan 8.240 nan 0.000 0.484 142 R N 2.932 123.440 120.500 0.015 0.000 2.539 142 R HA 0.635 4.970 4.340 -0.008 0.000 0.295 142 R C -0.193 176.107 176.300 -0.001 0.000 1.138 142 R CA -0.288 55.821 56.100 0.015 0.000 0.936 142 R CB 1.121 31.433 30.300 0.021 0.000 1.182 142 R HN 0.957 nan 8.270 nan 0.000 0.459 143 A N 2.796 125.613 122.820 -0.005 0.000 2.448 143 A HA 0.477 4.792 4.320 -0.008 0.000 0.239 143 A C 0.258 177.829 177.584 -0.021 0.000 1.080 143 A CA 0.286 52.313 52.037 -0.017 0.000 0.779 143 A CB 0.208 19.200 19.000 -0.014 0.000 1.026 143 A HN 0.831 nan 8.150 nan 0.000 0.499 144 A N 0.451 123.249 122.820 -0.036 0.000 2.498 144 A HA 0.509 4.825 4.320 -0.008 0.000 0.239 144 A C 1.307 178.867 177.584 -0.040 0.000 1.068 144 A CA 0.573 52.582 52.037 -0.046 0.000 0.766 144 A CB -0.858 18.094 19.000 -0.079 0.000 1.003 144 A HN 2.803 nan 8.150 nan 0.000 0.497 145 G N 1.561 110.341 108.800 -0.033 0.000 2.438 145 G HA2 0.023 3.978 3.960 -0.008 0.000 0.272 145 G HA3 0.023 3.978 3.960 -0.008 0.000 0.272 145 G C -0.446 174.444 174.900 -0.017 0.000 0.991 145 G CA 0.407 45.491 45.100 -0.026 0.000 1.348 145 G HN 0.963 nan 8.290 nan 0.000 0.483 146 E N 0.286 120.480 120.200 -0.009 0.000 2.481 146 E HA 0.116 4.461 4.350 -0.008 0.000 0.301 146 E C 0.088 176.689 176.600 0.002 0.000 0.948 146 E CA -0.804 55.595 56.400 -0.003 0.000 0.804 146 E CB 1.066 30.765 29.700 -0.001 0.000 1.265 146 E HN 0.544 nan 8.360 nan 0.000 0.406 147 K N 3.203 123.605 120.400 0.005 0.000 2.485 147 K HA 0.070 4.386 4.320 -0.008 0.000 0.277 147 K C -1.420 175.187 176.600 0.012 0.000 0.990 147 K CA -1.084 55.207 56.287 0.008 0.000 0.994 147 K CB 0.564 33.069 32.500 0.008 0.000 0.906 147 K HN 0.182 nan 8.250 nan 0.000 0.488 148 P HA -0.194 nan 4.420 nan 0.000 0.224 148 P C 0.043 177.356 177.300 0.023 0.000 1.142 148 P CA 1.381 64.492 63.100 0.018 0.000 0.778 148 P CB 0.189 31.900 31.700 0.017 0.000 0.764 149 E N -0.685 119.527 120.200 0.020 0.000 2.511 149 E HA -0.014 4.332 4.350 -0.008 0.000 0.196 149 E C 0.708 177.324 176.600 0.026 0.000 1.066 149 E CA 0.070 56.482 56.400 0.021 0.000 0.871 149 E CB -0.395 29.314 29.700 0.015 0.000 0.863 149 E HN 0.228 nan 8.360 nan 0.000 0.520 150 N N 0.925 119.641 118.700 0.026 0.000 2.320 150 N HA 0.066 4.801 4.740 -0.008 0.000 0.237 150 N C 0.051 175.584 175.510 0.040 0.000 1.129 150 N CA 0.029 53.097 53.050 0.029 0.000 0.854 150 N CB 0.658 39.157 38.487 0.021 0.000 1.083 150 N HN 0.063 nan 8.380 nan 0.000 0.504 151 G N -0.413 108.417 108.800 0.049 0.000 2.634 151 G HA2 0.411 4.367 3.960 -0.008 0.000 0.255 151 G HA3 0.411 4.367 3.960 -0.008 0.000 0.255 151 G C -0.355 174.600 174.900 0.092 0.000 1.205 151 G CA -0.094 45.045 45.100 0.065 0.000 0.884 151 G HN 0.013 nan 8.290 nan 0.000 0.549 152 V N 0.116 120.099 119.914 0.116 0.000 2.789 152 V HA 0.538 4.653 4.120 -0.008 0.000 0.311 152 V C -1.063 175.181 176.094 0.249 0.000 1.073 152 V CA -0.698 61.701 62.300 0.164 0.000 0.921 152 V CB 1.809 33.708 31.823 0.127 0.000 1.009 152 V HN 0.693 nan 8.190 nan 0.000 0.426 153 F N 3.522 123.550 119.950 0.130 0.000 2.495 153 F HA 0.781 5.303 4.527 -0.009 0.000 0.327 153 F C -1.133 174.827 175.800 0.267 0.000 1.103 153 F CA -0.652 57.448 58.000 0.166 0.000 0.949 153 F CB 1.736 40.805 39.000 0.116 0.000 1.142 153 F HN 0.632 nan 8.300 nan 0.000 0.457 154 W N 7.066 128.133 121.300 -0.388 0.000 3.129 154 W HA 0.520 5.175 4.660 -0.008 0.000 0.333 154 W C -1.883 174.380 176.519 -0.427 0.000 1.141 154 W CA -0.468 56.763 57.345 -0.189 0.000 1.224 154 W CB 1.498 30.896 29.460 -0.103 0.000 1.393 154 W HN 0.657 nan 8.180 nan 0.000 0.499 155 E N 3.919 123.873 120.200 -0.411 0.000 2.321 155 E HA 0.580 4.926 4.350 -0.008 0.000 0.278 155 E C -1.683 174.599 176.600 -0.529 0.000 0.902 155 E CA -0.548 55.669 56.400 -0.305 0.000 0.758 155 E CB 2.123 31.762 29.700 -0.102 0.000 1.213 155 E HN 0.279 nan 8.360 nan 0.000 0.426 156 S N 2.145 117.685 115.700 -0.268 0.000 2.547 156 S HA 0.669 5.134 4.470 -0.008 0.000 0.270 156 S C -0.965 173.761 174.600 0.209 0.000 1.150 156 S CA 0.123 58.237 58.200 -0.143 0.000 0.850 156 S CB 1.481 64.549 63.200 -0.220 0.000 1.118 156 S HN 0.651 nan 8.310 nan 0.000 0.461 157 A N 1.445 124.325 122.820 0.100 0.000 2.423 157 A HA 0.600 4.916 4.320 -0.008 0.000 0.246 157 A C 1.530 179.062 177.584 -0.087 0.000 1.278 157 A CA 0.480 52.587 52.037 0.116 0.000 0.903 157 A CB -1.088 17.936 19.000 0.039 0.000 0.997 157 A HN 2.317 nan 8.150 nan 0.000 0.510 158 G N -0.154 108.438 108.800 -0.346 0.000 2.180 158 G HA2 -0.339 3.617 3.960 -0.008 0.000 0.263 158 G HA3 -0.339 3.617 3.960 -0.008 0.000 0.263 158 G C 0.603 175.374 174.900 -0.216 0.000 0.989 158 G CA 1.031 45.670 45.100 -0.769 0.000 0.692 158 G HN 0.603 nan 8.290 nan 0.000 0.526 159 E N -1.305 118.867 120.200 -0.046 0.000 2.318 159 E HA 0.392 4.737 4.350 -0.008 0.000 0.193 159 E C 2.090 178.717 176.600 0.044 0.000 0.998 159 E CA 0.859 57.253 56.400 -0.011 0.000 0.859 159 E CB 0.104 29.788 29.700 -0.027 0.000 0.812 159 E HN 0.956 nan 8.360 nan 0.000 0.492 160 G N 0.108 108.985 108.800 0.129 0.000 3.743 160 G HA2 -0.083 3.872 3.960 -0.008 0.000 0.220 160 G HA3 -0.083 3.872 3.960 -0.008 0.000 0.220 160 G C -0.106 174.646 174.900 -0.248 0.000 0.914 160 G CA -0.505 44.680 45.100 0.143 0.000 0.851 160 G HN 0.156 nan 8.290 nan 0.000 0.573 161 E N -0.756 119.151 120.200 -0.488 0.000 2.410 161 E HA 0.704 5.050 4.350 -0.008 0.000 0.269 161 E C -1.121 175.027 176.600 -0.752 0.000 0.937 161 E CA -1.205 54.752 56.400 -0.738 0.000 0.793 161 E CB 2.121 31.569 29.700 -0.420 0.000 1.314 161 E HN 0.476 nan 8.360 nan 0.000 0.447 162 Y N -2.429 117.426 120.300 -0.742 0.000 2.615 162 Y HA 0.712 5.259 4.550 -0.004 0.000 0.341 162 Y C -1.059 174.542 175.900 -0.498 0.000 1.089 162 Y CA -0.979 56.694 58.100 -0.710 0.000 1.049 162 Y CB 1.666 39.643 38.460 -0.805 0.000 1.296 162 Y HN 0.286 nan 8.280 nan 0.000 0.470 163 T N 2.469 116.848 114.554 -0.291 0.000 2.812 163 T HA 0.613 4.959 4.350 -0.008 0.000 0.282 163 T C -1.166 173.588 174.700 0.089 0.000 0.990 163 T CA -0.539 61.496 62.100 -0.109 0.000 0.960 163 T CB 1.299 70.157 68.868 -0.015 0.000 0.948 163 T HN 0.631 nan 8.240 nan 0.000 0.438 164 V N 2.459 122.474 119.914 0.168 0.000 2.850 164 V HA 1.012 5.128 4.120 -0.008 0.000 0.315 164 V C -0.002 176.238 176.094 0.243 0.000 1.064 164 V CA -0.355 62.125 62.300 0.300 0.000 0.979 164 V CB 1.734 33.752 31.823 0.325 0.000 1.039 164 V HN 1.131 nan 8.190 nan 0.000 0.452 165 A N 2.378 125.366 122.820 0.281 0.000 2.544 165 A HA 0.670 4.986 4.320 -0.008 0.000 0.291 165 A C -2.125 175.555 177.584 0.160 0.000 1.055 165 A CA -0.726 51.405 52.037 0.157 0.000 0.651 165 A CB 1.325 20.350 19.000 0.041 0.000 1.296 165 A HN 0.668 nan 8.150 nan 0.000 0.431 166 D N 0.645 121.092 120.400 0.078 0.000 2.168 166 D HA 0.712 5.347 4.640 -0.008 0.000 0.246 166 D C 0.140 176.471 176.300 0.052 0.000 1.050 166 D CA 0.251 54.295 54.000 0.075 0.000 0.857 166 D CB 1.404 42.232 40.800 0.046 0.000 1.169 166 D HN 0.760 nan 8.370 nan 0.000 0.453 167 I N -2.597 118.019 120.570 0.076 0.000 3.343 167 I HA 0.611 4.776 4.170 -0.008 0.000 0.315 167 I C -0.546 175.604 176.117 0.056 0.000 1.153 167 I CA -0.996 60.340 61.300 0.060 0.000 0.952 167 I CB 2.286 40.351 38.000 0.107 0.000 1.287 167 I HN 0.155 nan 8.210 nan 0.000 0.472 168 T N 1.459 116.042 114.554 0.047 0.000 2.821 168 T HA 0.354 4.699 4.350 -0.008 0.000 0.307 168 T C -0.774 173.954 174.700 0.047 0.000 1.034 168 T CA -0.514 61.609 62.100 0.040 0.000 0.953 168 T CB 0.194 69.078 68.868 0.027 0.000 0.968 168 T HN 0.693 nan 8.240 nan 0.000 0.462 169 K N 4.376 124.804 120.400 0.047 0.000 2.404 169 K HA 0.254 4.569 4.320 -0.008 0.000 0.257 169 K C 1.049 177.667 176.600 0.030 0.000 1.026 169 K CA -0.411 55.903 56.287 0.045 0.000 0.951 169 K CB 0.935 33.466 32.500 0.051 0.000 1.203 169 K HN 0.809 nan 8.250 nan 0.000 0.446 170 E N 2.663 122.879 120.200 0.026 0.000 2.153 170 E HA -0.125 4.221 4.350 -0.008 0.000 0.194 170 E C -0.407 176.201 176.600 0.014 0.000 0.988 170 E CA 1.013 57.424 56.400 0.019 0.000 0.811 170 E CB 0.337 30.048 29.700 0.018 0.000 0.746 170 E HN 0.592 nan 8.360 nan 0.000 0.466 171 D N 1.184 121.591 120.400 0.012 0.000 2.382 171 D HA 0.010 4.646 4.640 -0.008 0.000 0.245 171 D C 0.039 176.339 176.300 -0.000 0.000 1.120 171 D CA 0.035 54.036 54.000 0.001 0.000 0.890 171 D CB 0.848 41.645 40.800 -0.006 0.000 1.201 171 D HN 0.088 nan 8.370 nan 0.000 0.433 172 R N 0.879 121.375 120.500 -0.006 0.000 2.357 172 R HA 0.458 4.793 4.340 -0.008 0.000 0.296 172 R C 0.379 176.668 176.300 -0.019 0.000 1.052 172 R CA 0.030 56.125 56.100 -0.009 0.000 0.988 172 R CB 0.624 30.920 30.300 -0.008 0.000 1.025 172 R HN 0.714 nan 8.270 nan 0.000 0.469 173 G N 1.554 110.341 108.800 -0.021 0.000 2.250 173 G HA2 -0.096 3.859 3.960 -0.008 0.000 0.196 173 G HA3 -0.096 3.859 3.960 -0.008 0.000 0.196 173 G C -1.380 173.502 174.900 -0.030 0.000 1.308 173 G CA -0.406 44.675 45.100 -0.031 0.000 1.207 173 G HN 0.605 nan 8.290 nan 0.000 0.505 174 T N 0.503 115.036 114.554 -0.035 0.000 2.991 174 T HA 0.586 4.931 4.350 -0.008 0.000 0.303 174 T C -0.957 173.729 174.700 -0.024 0.000 1.015 174 T CA -0.259 61.822 62.100 -0.031 0.000 1.007 174 T CB 2.102 70.942 68.868 -0.048 0.000 1.034 174 T HN 0.790 nan 8.240 nan 0.000 0.446 175 E N 3.919 124.117 120.200 -0.005 0.000 2.155 175 E HA 0.536 4.881 4.350 -0.008 0.000 0.264 175 E C -0.944 175.666 176.600 0.016 0.000 0.886 175 E CA -0.692 55.711 56.400 0.006 0.000 0.752 175 E CB 0.705 30.419 29.700 0.023 0.000 1.133 175 E HN 0.552 nan 8.360 nan 0.000 0.414 176 I N 3.700 124.276 120.570 0.011 0.000 2.377 176 I HA 0.320 4.486 4.170 -0.008 0.000 0.293 176 I C -0.283 175.845 176.117 0.018 0.000 0.987 176 I CA -0.729 60.578 61.300 0.012 0.000 1.185 176 I CB 2.085 40.075 38.000 -0.016 0.000 1.341 176 I HN 0.504 nan 8.210 nan 0.000 0.455 177 T N 6.825 121.394 114.554 0.025 0.000 2.879 177 T HA 0.578 4.923 4.350 -0.008 0.000 0.290 177 T C -0.638 174.077 174.700 0.024 0.000 0.993 177 T CA -0.434 61.692 62.100 0.043 0.000 0.975 177 T CB 1.472 70.385 68.868 0.076 0.000 0.981 177 T HN 0.111 nan 8.240 nan 0.000 0.439 178 L N 3.374 124.602 121.223 0.009 0.000 2.329 178 L HA 0.453 4.789 4.340 -0.008 0.000 0.279 178 L C 0.183 177.078 176.870 0.041 0.000 1.014 178 L CA -0.768 54.051 54.840 -0.033 0.000 0.814 178 L CB 1.222 43.192 42.059 -0.148 0.000 1.257 178 L HN 0.639 nan 8.230 nan 0.000 0.424 179 H N 4.453 123.510 119.070 -0.023 0.000 2.623 179 H HA 0.377 4.929 4.556 -0.007 0.000 0.299 179 H C -0.753 174.564 175.328 -0.019 0.000 1.052 179 H CA -0.693 55.361 56.048 0.011 0.000 1.231 179 H CB 0.711 30.497 29.762 0.041 0.000 1.389 179 H HN 0.497 nan 8.280 nan 0.000 0.469 180 L N 5.086 126.142 121.223 -0.279 0.000 2.485 180 L HA 0.111 4.447 4.340 -0.008 0.000 0.275 180 L C 1.278 178.062 176.870 -0.143 0.000 1.207 180 L CA 0.098 54.815 54.840 -0.206 0.000 0.855 180 L CB 0.375 42.341 42.059 -0.155 0.000 1.114 180 L HN 0.505 nan 8.230 nan 0.000 0.485 181 R N 1.867 122.346 120.500 -0.035 0.000 2.738 181 R HA 0.086 4.422 4.340 -0.008 0.000 0.268 181 R C -0.191 176.124 176.300 0.025 0.000 1.062 181 R CA -0.450 55.674 56.100 0.041 0.000 1.158 181 R CB 0.321 30.649 30.300 0.047 0.000 1.046 181 R HN 0.550 nan 8.270 nan 0.000 0.493 182 E N 0.180 120.410 120.200 0.049 0.000 2.366 182 E HA 0.101 4.447 4.350 -0.008 0.000 0.266 182 E C 0.592 177.219 176.600 0.046 0.000 1.015 182 E CA 0.723 57.147 56.400 0.040 0.000 0.906 182 E CB 0.607 30.337 29.700 0.049 0.000 0.979 182 E HN 0.844 nan 8.360 nan 0.000 0.443 183 G N 3.163 111.992 108.800 0.048 0.000 2.131 183 G HA2 -0.199 3.757 3.960 -0.008 0.000 0.201 183 G HA3 -0.199 3.757 3.960 -0.008 0.000 0.201 183 G C 0.292 175.252 174.900 0.101 0.000 1.000 183 G CA -0.410 44.728 45.100 0.065 0.000 0.680 183 G HN 0.538 nan 8.290 nan 0.000 0.514 184 E N -0.073 120.187 120.200 0.100 0.000 2.660 184 E HA 0.145 4.491 4.350 -0.008 0.000 0.216 184 E C 0.852 177.560 176.600 0.181 0.000 0.986 184 E CA 0.039 56.548 56.400 0.181 0.000 1.037 184 E CB 0.241 30.026 29.700 0.141 0.000 1.041 184 E HN 0.482 nan 8.360 nan 0.000 0.480 185 D N 1.736 122.183 120.400 0.078 0.000 2.389 185 D HA -0.184 4.452 4.640 -0.008 0.000 0.221 185 D C 1.650 177.941 176.300 -0.016 0.000 0.974 185 D CA 0.753 54.775 54.000 0.036 0.000 0.923 185 D CB 0.001 40.811 40.800 0.016 0.000 0.892 185 D HN 0.434 nan 8.370 nan 0.000 0.518 186 E N 0.002 120.165 120.200 -0.061 0.000 2.511 186 E HA -0.123 4.222 4.350 -0.008 0.000 0.196 186 E C 0.400 176.753 176.600 -0.412 0.000 1.066 186 E CA 0.357 56.616 56.400 -0.236 0.000 0.871 186 E CB -0.207 29.301 29.700 -0.320 0.000 0.863 186 E HN 0.336 nan 8.360 nan 0.000 0.520 187 F N 0.409 120.292 119.950 -0.111 0.000 2.668 187 F HA 0.322 4.845 4.527 -0.007 0.000 0.301 187 F C 1.100 176.710 175.800 -0.317 0.000 1.106 187 F CA -0.237 57.677 58.000 -0.144 0.000 1.289 187 F CB 0.702 39.698 39.000 -0.007 0.000 1.006 187 F HN -0.017 nan 8.300 nan 0.000 0.535 188 L N -1.043 120.034 121.223 -0.245 0.000 2.766 188 L HA 0.206 4.542 4.340 -0.008 0.000 0.242 188 L C -0.173 176.296 176.870 -0.669 0.000 1.136 188 L CA -0.002 54.569 54.840 -0.449 0.000 0.933 188 L CB 0.238 42.256 42.059 -0.068 0.000 1.241 188 L HN -0.100 nan 8.230 nan 0.000 0.522 189 D N 0.540 120.657 120.400 -0.472 0.000 2.316 189 D HA -0.045 4.591 4.640 -0.008 0.000 0.245 189 D C 1.139 177.254 176.300 -0.309 0.000 1.171 189 D CA 0.026 53.862 54.000 -0.272 0.000 0.856 189 D CB 0.845 41.559 40.800 -0.143 0.000 1.090 189 D HN 0.024 nan 8.370 nan 0.000 0.476 190 D N 3.948 124.308 120.400 -0.066 0.000 2.133 190 D HA -0.213 4.423 4.640 -0.008 0.000 0.195 190 D C 1.322 177.706 176.300 0.140 0.000 0.997 190 D CA 0.919 55.021 54.000 0.171 0.000 0.840 190 D CB -0.057 40.949 40.800 0.343 0.000 0.947 190 D HN 0.711 nan 8.370 nan 0.000 0.452 191 W N 1.565 122.845 121.300 -0.034 0.000 2.418 191 W HA -0.158 4.498 4.660 -0.007 0.000 0.292 191 W C 2.327 178.801 176.519 -0.075 0.000 1.213 191 W CA 0.841 58.162 57.345 -0.041 0.000 1.283 191 W CB -0.181 29.255 29.460 -0.040 0.000 1.119 191 W HN -0.057 nan 8.180 nan 0.000 0.542 192 R N 0.943 121.277 120.500 -0.276 0.000 2.066 192 R HA -0.126 4.209 4.340 -0.008 0.000 0.232 192 R C 2.138 178.218 176.300 -0.367 0.000 1.131 192 R CA 2.345 58.191 56.100 -0.423 0.000 0.955 192 R CB -1.103 28.997 30.300 -0.333 0.000 0.851 192 R HN 0.070 nan 8.270 nan 0.000 0.432 193 V N 0.875 120.636 119.914 -0.255 0.000 2.270 193 V HA -0.168 3.948 4.120 -0.008 0.000 0.245 193 V C 2.513 178.540 176.094 -0.112 0.000 1.043 193 V CA 2.178 64.401 62.300 -0.128 0.000 1.014 193 V CB -0.559 31.203 31.823 -0.102 0.000 0.645 193 V HN 0.371 nan 8.190 nan 0.000 0.447 194 R N -0.309 120.131 120.500 -0.099 0.000 2.200 194 R HA -0.142 4.194 4.340 -0.008 0.000 0.234 194 R C 2.360 178.522 176.300 -0.231 0.000 1.127 194 R CA 1.607 57.659 56.100 -0.080 0.000 0.989 194 R CB -0.132 30.180 30.300 0.020 0.000 0.869 194 R HN 0.502 nan 8.270 nan 0.000 0.459 195 S N 0.126 115.557 115.700 -0.450 0.000 2.406 195 S HA 0.023 4.489 4.470 -0.008 0.000 0.224 195 S C 1.768 176.149 174.600 -0.364 0.000 1.030 195 S CA 0.621 58.491 58.200 -0.550 0.000 0.958 195 S CB 0.053 62.722 63.200 -0.885 0.000 0.811 195 S HN 0.255 nan 8.310 nan 0.000 0.489 196 I N 1.499 121.901 120.570 -0.280 0.000 2.163 196 I HA -0.175 3.990 4.170 -0.008 0.000 0.240 196 I C 2.051 178.096 176.117 -0.120 0.000 1.081 196 I CA 1.130 62.319 61.300 -0.185 0.000 1.353 196 I CB -0.496 37.489 38.000 -0.025 0.000 1.054 196 I HN 0.230 nan 8.210 nan 0.000 0.407 197 I N 0.462 120.991 120.570 -0.069 0.000 2.053 197 I HA -0.431 3.735 4.170 -0.008 0.000 0.236 197 I C 2.896 178.966 176.117 -0.078 0.000 1.038 197 I CA 2.042 63.322 61.300 -0.034 0.000 1.304 197 I CB -0.585 37.398 38.000 -0.028 0.000 1.023 197 I HN 0.299 nan 8.210 nan 0.000 0.395 198 S N 0.759 116.392 115.700 -0.113 0.000 2.390 198 S HA -0.366 4.099 4.470 -0.008 0.000 0.234 198 S C 2.177 176.682 174.600 -0.159 0.000 1.063 198 S CA 2.461 60.589 58.200 -0.121 0.000 1.108 198 S CB -0.466 62.655 63.200 -0.133 0.000 0.975 198 S HN 0.404 nan 8.310 nan 0.000 0.442 199 K N -0.864 119.375 120.400 -0.269 0.000 2.147 199 K HA -0.102 4.213 4.320 -0.008 0.000 0.205 199 K C 1.200 177.574 176.600 -0.377 0.000 1.049 199 K CA 1.608 57.661 56.287 -0.389 0.000 0.936 199 K CB -0.227 31.899 32.500 -0.623 0.000 0.722 199 K HN 0.693 nan 8.250 nan 0.000 0.446 200 Y N -0.297 119.972 120.300 -0.052 0.000 2.485 200 Y HA 0.075 4.621 4.550 -0.007 0.000 0.260 200 Y C 1.729 177.538 175.900 -0.153 0.000 1.173 200 Y CA -0.055 58.027 58.100 -0.031 0.000 1.252 200 Y CB 0.897 39.316 38.460 -0.069 0.000 1.123 200 Y HN 0.170 nan 8.280 nan 0.000 0.524 201 S N -1.964 113.696 115.700 -0.066 0.000 2.549 201 S HA -0.084 4.382 4.470 -0.008 0.000 0.225 201 S C 1.274 175.759 174.600 -0.191 0.000 1.039 201 S CA 0.136 58.226 58.200 -0.184 0.000 0.942 201 S CB -0.131 62.999 63.200 -0.116 0.000 0.881 201 S HN 0.498 nan 8.310 nan 0.000 0.503 202 D N 2.301 122.641 120.400 -0.101 0.000 2.378 202 D HA -0.164 4.471 4.640 -0.008 0.000 0.227 202 D C 1.053 177.334 176.300 -0.031 0.000 1.012 202 D CA 0.837 54.797 54.000 -0.067 0.000 0.905 202 D CB -0.630 40.146 40.800 -0.040 0.000 0.895 202 D HN 0.831 nan 8.370 nan 0.000 0.532 203 H N -1.304 117.739 119.070 -0.045 0.000 2.542 203 H HA 0.461 5.013 4.556 -0.008 0.000 0.283 203 H C 0.152 175.506 175.328 0.044 0.000 1.059 203 H CA -0.684 55.357 56.048 -0.011 0.000 1.162 203 H CB -0.227 29.558 29.762 0.038 0.000 1.539 203 H HN 0.026 nan 8.280 nan 0.000 0.543 204 I N 0.858 121.240 120.570 -0.313 0.000 2.433 204 I HA 0.397 4.562 4.170 -0.008 0.000 0.292 204 I C 0.732 176.785 176.117 -0.107 0.000 1.001 204 I CA -0.881 60.267 61.300 -0.253 0.000 1.119 204 I CB 2.030 39.761 38.000 -0.448 0.000 1.289 204 I HN 0.343 nan 8.210 nan 0.000 0.438 205 A N 6.184 128.993 122.820 -0.019 0.000 2.016 205 A HA 0.002 4.317 4.320 -0.008 0.000 0.217 205 A C 0.836 178.405 177.584 -0.024 0.000 1.162 205 A CA 0.513 52.535 52.037 -0.025 0.000 0.662 205 A CB -0.117 18.891 19.000 0.013 0.000 0.812 205 A HN 0.543 nan 8.150 nan 0.000 0.450 206 L N 1.363 122.574 121.223 -0.020 0.000 2.410 206 L HA 0.329 4.665 4.340 -0.008 0.000 0.273 206 L C -2.657 174.185 176.870 -0.046 0.000 1.144 206 L CA -2.086 52.740 54.840 -0.023 0.000 0.863 206 L CB 0.215 42.259 42.059 -0.025 0.000 1.140 206 L HN -0.075 nan 8.230 nan 0.000 0.463 207 P HA 0.039 nan 4.420 nan 0.000 0.265 207 P C -1.195 176.079 177.300 -0.043 0.000 1.193 207 P CA 0.090 63.167 63.100 -0.039 0.000 0.765 207 P CB 0.633 32.315 31.700 -0.030 0.000 0.823 208 V N 4.754 124.644 119.914 -0.040 0.000 2.357 208 V HA 0.225 4.340 4.120 -0.008 0.000 0.284 208 V C 0.254 176.349 176.094 0.002 0.000 1.018 208 V CA -0.318 61.962 62.300 -0.033 0.000 0.841 208 V CB 1.025 32.820 31.823 -0.047 0.000 0.991 208 V HN 0.495 nan 8.190 nan 0.000 0.437 209 E N 4.550 124.763 120.200 0.022 0.000 2.191 209 E HA 0.606 4.952 4.350 -0.008 0.000 0.274 209 E C -0.753 175.948 176.600 0.167 0.000 0.948 209 E CA -0.714 55.740 56.400 0.090 0.000 0.802 209 E CB 3.250 33.008 29.700 0.097 0.000 1.137 209 E HN 0.596 nan 8.360 nan 0.000 0.397 210 I N 1.053 121.739 120.570 0.194 0.000 2.607 210 I HA 0.205 4.371 4.170 -0.008 0.000 0.305 210 I C 0.170 176.437 176.117 0.250 0.000 0.995 210 I CA -0.507 60.924 61.300 0.218 0.000 1.148 210 I CB 1.376 39.466 38.000 0.149 0.000 1.323 210 I HN 0.567 nan 8.210 nan 0.000 0.461 211 E N 5.770 126.067 120.200 0.162 0.000 2.391 211 E HA 0.278 4.623 4.350 -0.008 0.000 0.255 211 E C -1.113 175.276 176.600 -0.352 0.000 1.187 211 E CA -0.310 55.885 56.400 -0.343 0.000 0.941 211 E CB 0.890 30.251 29.700 -0.565 0.000 1.010 211 E HN 0.489 nan 8.360 nan 0.000 0.458 212 K N 1.160 121.246 120.400 -0.524 0.000 2.542 212 K HA 0.353 4.668 4.320 -0.008 0.000 0.259 212 K C -1.261 175.116 176.600 -0.371 0.000 0.932 212 K CA -0.700 55.388 56.287 -0.331 0.000 0.820 212 K CB 2.095 34.465 32.500 -0.218 0.000 1.345 212 K HN 0.367 nan 8.250 nan 0.000 0.432 213 R N 2.108 122.455 120.500 -0.255 0.000 2.574 213 R HA 0.346 4.682 4.340 -0.008 0.000 0.288 213 R C -1.201 175.020 176.300 -0.132 0.000 1.004 213 R CA -0.318 55.653 56.100 -0.214 0.000 0.895 213 R CB 1.707 31.881 30.300 -0.210 0.000 1.191 213 R HN 0.669 nan 8.270 nan 0.000 0.444 214 E N 1.354 121.488 120.200 -0.110 0.000 2.423 214 E HA 0.177 4.523 4.350 -0.008 0.000 0.269 214 E C -1.084 175.483 176.600 -0.055 0.000 0.948 214 E CA -0.845 55.512 56.400 -0.072 0.000 0.802 214 E CB 1.815 31.476 29.700 -0.065 0.000 1.339 214 E HN 0.578 nan 8.360 nan 0.000 0.445 215 E N 0.674 120.851 120.200 -0.039 0.000 2.698 215 E HA 0.163 4.509 4.350 -0.008 0.000 0.242 215 E C -0.604 175.981 176.600 -0.024 0.000 1.243 215 E CA -0.269 56.113 56.400 -0.029 0.000 1.483 215 E CB 0.207 29.895 29.700 -0.021 0.000 1.495 215 E HN 0.109 nan 8.360 nan 0.000 0.440 216 K N 2.209 122.592 120.400 -0.027 0.000 2.408 216 K HA 0.014 4.330 4.320 -0.008 0.000 0.231 216 K C -0.972 175.619 176.600 -0.016 0.000 1.261 216 K CA -0.094 56.180 56.287 -0.021 0.000 1.193 216 K CB -0.942 31.544 32.500 -0.023 0.000 1.431 216 K HN 0.296 nan 8.250 nan 0.000 0.243 217 D N 1.859 122.251 120.400 -0.013 0.000 4.201 217 D HA -0.170 4.466 4.640 -0.008 0.000 0.238 217 D C 0.875 177.169 176.300 -0.009 0.000 1.070 217 D CA 1.107 55.102 54.000 -0.010 0.000 1.208 217 D CB -0.938 39.857 40.800 -0.008 0.000 0.825 217 D HN 0.719 nan 8.370 nan 0.000 0.404 218 G N 1.233 110.028 108.800 -0.008 0.000 2.382 218 G HA2 -0.440 3.515 3.960 -0.008 0.000 0.259 218 G HA3 -0.440 3.515 3.960 -0.008 0.000 0.259 218 G C 0.428 175.323 174.900 -0.008 0.000 1.009 218 G CA 1.038 46.134 45.100 -0.007 0.000 0.625 218 G HN 0.794 nan 8.290 nan 0.000 0.541 219 E N -0.006 120.187 120.200 -0.011 0.000 2.239 219 E HA 0.659 5.005 4.350 -0.008 0.000 0.261 219 E C -0.796 175.792 176.600 -0.021 0.000 1.016 219 E CA -0.241 56.151 56.400 -0.013 0.000 0.882 219 E CB 1.164 30.857 29.700 -0.012 0.000 1.190 219 E HN 0.096 nan 8.360 nan 0.000 0.415 220 T N 1.385 115.923 114.554 -0.025 0.000 2.864 220 T HA 0.324 4.670 4.350 -0.008 0.000 0.299 220 T C -0.900 173.769 174.700 -0.051 0.000 1.011 220 T CA -0.652 61.423 62.100 -0.041 0.000 0.975 220 T CB 1.000 69.843 68.868 -0.041 0.000 0.962 220 T HN 0.241 nan 8.240 nan 0.000 0.448 221 V N 4.479 124.354 119.914 -0.065 0.000 2.407 221 V HA 0.471 4.587 4.120 -0.008 0.000 0.278 221 V C 0.155 176.167 176.094 -0.137 0.000 1.037 221 V CA -0.875 61.379 62.300 -0.077 0.000 0.900 221 V CB 0.950 32.737 31.823 -0.061 0.000 0.983 221 V HN 0.826 nan 8.190 nan 0.000 0.459 222 I N 4.242 124.712 120.570 -0.166 0.000 2.291 222 I HA 0.300 4.465 4.170 -0.008 0.000 0.290 222 I C 0.631 176.484 176.117 -0.440 0.000 1.050 222 I CA 0.408 61.503 61.300 -0.341 0.000 1.245 222 I CB 0.966 38.770 38.000 -0.325 0.000 1.405 222 I HN 0.657 nan 8.210 nan 0.000 0.478 223 S N 4.764 120.183 115.700 -0.467 0.000 2.713 223 S HA 0.559 5.025 4.470 -0.008 0.000 0.277 223 S C -1.114 173.092 174.600 -0.656 0.000 1.168 223 S CA -0.468 57.520 58.200 -0.353 0.000 0.994 223 S CB 0.931 64.023 63.200 -0.179 0.000 1.054 223 S HN 0.483 nan 8.310 nan 0.000 0.555 224 W N 0.570 121.860 121.300 -0.017 0.000 3.624 224 W HA 0.412 5.068 4.660 -0.007 0.000 0.312 224 W C -1.156 175.357 176.519 -0.010 0.000 1.203 224 W CA -0.597 56.738 57.345 -0.016 0.000 1.225 224 W CB 1.025 30.476 29.460 -0.016 0.000 1.321 224 W HN 0.736 nan 8.180 nan 0.000 0.506 225 E N 1.581 121.902 120.200 0.202 0.000 2.278 225 E HA 0.416 4.762 4.350 -0.008 0.000 0.272 225 E C -0.920 175.739 176.600 0.099 0.000 0.890 225 E CA -1.343 55.130 56.400 0.121 0.000 0.770 225 E CB 2.250 31.991 29.700 0.069 0.000 1.212 225 E HN 0.286 nan 8.360 nan 0.000 0.415 226 K N 3.254 123.696 120.400 0.070 0.000 2.527 226 K HA 0.019 4.334 4.320 -0.008 0.000 0.278 226 K C -0.092 176.527 176.600 0.031 0.000 0.981 226 K CA 0.304 56.615 56.287 0.041 0.000 1.009 226 K CB 0.429 32.940 32.500 0.018 0.000 0.895 226 K HN 0.776 nan 8.250 nan 0.000 0.493 227 I N 2.190 122.771 120.570 0.018 0.000 4.227 227 I HA 0.020 4.185 4.170 -0.008 0.000 0.334 227 I C 0.574 176.683 176.117 -0.014 0.000 1.341 227 I CA -0.306 60.999 61.300 0.009 0.000 1.123 227 I CB 0.181 38.187 38.000 0.009 0.000 1.097 227 I HN 0.677 nan 8.210 nan 0.000 0.399 228 N N 1.460 120.148 118.700 -0.021 0.000 2.508 228 N HA 0.082 4.818 4.740 -0.008 0.000 0.285 228 N C 0.836 176.324 175.510 -0.037 0.000 1.144 228 N CA -0.184 52.842 53.050 -0.040 0.000 0.978 228 N CB 1.426 39.882 38.487 -0.050 0.000 1.180 228 N HN -0.023 nan 8.380 nan 0.000 0.484 229 K N 2.130 122.501 120.400 -0.048 0.000 2.314 229 K HA 0.111 4.426 4.320 -0.008 0.000 0.198 229 K C -0.083 176.482 176.600 -0.057 0.000 1.045 229 K CA 0.624 56.882 56.287 -0.048 0.000 0.988 229 K CB 0.021 32.489 32.500 -0.052 0.000 0.783 229 K HN 0.703 nan 8.250 nan 0.000 0.484 230 A N 1.936 124.717 122.820 -0.065 0.000 2.251 230 A HA -0.202 4.114 4.320 -0.008 0.000 0.283 230 A C -0.861 176.673 177.584 -0.083 0.000 1.415 230 A CA 1.156 53.153 52.037 -0.068 0.000 0.742 230 A CB -1.574 17.395 19.000 -0.051 0.000 1.151 230 A HN 0.566 nan 8.150 nan 0.000 0.354 231 Q N -0.738 118.997 119.800 -0.108 0.000 2.289 231 Q HA 0.625 4.961 4.340 -0.008 0.000 0.270 231 Q C -0.101 175.761 176.000 -0.229 0.000 1.038 231 Q CA -0.273 55.434 55.803 -0.160 0.000 0.812 231 Q CB 2.188 30.833 28.738 -0.155 0.000 1.300 231 Q HN 1.582 nan 8.270 nan 0.000 0.427 232 A N 2.448 125.042 122.820 -0.376 0.000 2.545 232 A HA 0.002 4.317 4.320 -0.008 0.000 0.253 232 A C 0.913 178.128 177.584 -0.614 0.000 1.074 232 A CA 0.072 51.708 52.037 -0.669 0.000 0.760 232 A CB -0.067 18.023 19.000 -1.518 0.000 1.005 232 A HN 0.989 nan 8.150 nan 0.000 0.506 233 L N 2.878 123.883 121.223 -0.363 0.000 2.187 233 L HA -0.133 4.202 4.340 -0.008 0.000 0.213 233 L C 1.925 178.563 176.870 -0.387 0.000 1.100 233 L CA 2.106 56.717 54.840 -0.382 0.000 0.765 233 L CB -0.217 41.547 42.059 -0.492 0.000 0.904 233 L HN 1.015 nan 8.230 nan 0.000 0.437 234 W N -2.522 118.483 121.300 -0.492 0.000 3.180 234 W HA 0.161 4.816 4.660 -0.008 0.000 0.254 234 W C 1.377 177.859 176.519 -0.062 0.000 1.318 234 W CA 0.377 57.503 57.345 -0.365 0.000 1.608 234 W CB -0.845 28.396 29.460 -0.364 0.000 1.124 234 W HN -0.199 nan 8.180 nan 0.000 0.694 235 T N 0.581 114.838 114.554 -0.494 0.000 3.037 235 T HA 0.158 4.503 4.350 -0.008 0.000 0.251 235 T C 1.007 175.602 174.700 -0.175 0.000 1.079 235 T CA 0.032 61.900 62.100 -0.386 0.000 1.067 235 T CB 0.009 68.544 68.868 -0.555 0.000 0.948 235 T HN 0.011 nan 8.240 nan 0.000 0.496 236 R N 2.009 122.427 120.500 -0.137 0.000 2.580 236 R HA 0.350 4.686 4.340 -0.008 0.000 0.267 236 R C -0.048 176.257 176.300 0.008 0.000 1.125 236 R CA -0.617 55.438 56.100 -0.074 0.000 1.188 236 R CB 0.313 30.557 30.300 -0.094 0.000 1.155 236 R HN 0.144 nan 8.270 nan 0.000 0.586 237 N N 1.523 120.219 118.700 -0.006 0.000 2.499 237 N HA 0.035 4.771 4.740 -0.008 0.000 0.281 237 N C 0.313 175.854 175.510 0.052 0.000 1.098 237 N CA -0.145 52.901 53.050 -0.006 0.000 0.979 237 N CB 1.198 39.675 38.487 -0.018 0.000 1.121 237 N HN 0.433 nan 8.380 nan 0.000 0.466 238 K N 0.793 121.215 120.400 0.037 0.000 2.144 238 K HA -0.164 4.152 4.320 -0.008 0.000 0.209 238 K C 1.524 178.238 176.600 0.189 0.000 1.047 238 K CA 1.406 57.806 56.287 0.190 0.000 0.927 238 K CB -0.073 32.478 32.500 0.085 0.000 0.716 238 K HN 0.378 nan 8.250 nan 0.000 0.454 239 S N 1.280 117.035 115.700 0.092 0.000 2.402 239 S HA -0.105 4.360 4.470 -0.008 0.000 0.229 239 S C 1.352 175.998 174.600 0.078 0.000 1.021 239 S CA 1.143 59.390 58.200 0.078 0.000 0.974 239 S CB -0.054 63.168 63.200 0.037 0.000 0.800 239 S HN 0.379 nan 8.310 nan 0.000 0.484 240 E N 0.315 120.549 120.200 0.057 0.000 2.476 240 E HA 0.183 4.529 4.350 -0.008 0.000 0.191 240 E C -0.418 176.200 176.600 0.029 0.000 1.064 240 E CA 0.063 56.483 56.400 0.033 0.000 0.866 240 E CB 0.131 29.832 29.700 0.002 0.000 0.952 240 E HN 0.476 nan 8.360 nan 0.000 0.492 241 I N 1.371 121.986 120.570 0.075 0.000 2.339 241 I HA 0.123 4.289 4.170 -0.008 0.000 0.290 241 I C 0.321 176.535 176.117 0.162 0.000 0.994 241 I CA -0.536 60.774 61.300 0.017 0.000 1.191 241 I CB 1.650 39.531 38.000 -0.200 0.000 1.343 241 I HN -0.180 nan 8.210 nan 0.000 0.458 242 T N 4.490 119.096 114.554 0.087 0.000 2.918 242 T HA 0.009 4.354 4.350 -0.008 0.000 0.302 242 T C 1.051 175.890 174.700 0.231 0.000 1.045 242 T CA -0.245 61.938 62.100 0.138 0.000 1.114 242 T CB 0.702 69.609 68.868 0.065 0.000 0.965 242 T HN 0.521 nan 8.240 nan 0.000 0.540 243 D N 2.021 122.588 120.400 0.279 0.000 2.263 243 D HA -0.093 4.543 4.640 -0.008 0.000 0.208 243 D C 1.772 178.152 176.300 0.134 0.000 0.971 243 D CA 1.175 55.375 54.000 0.334 0.000 0.867 243 D CB 0.259 41.290 40.800 0.385 0.000 0.929 243 D HN 0.680 nan 8.370 nan 0.000 0.492 244 E N 1.010 121.264 120.200 0.090 0.000 2.047 244 E HA -0.151 4.194 4.350 -0.008 0.000 0.191 244 E C 2.037 178.616 176.600 -0.034 0.000 0.987 244 E CA 0.781 57.197 56.400 0.026 0.000 0.799 244 E CB -0.048 29.665 29.700 0.021 0.000 0.752 244 E HN 0.389 nan 8.360 nan 0.000 0.449 245 E N 0.317 120.489 120.200 -0.046 0.000 2.058 245 E HA -0.219 4.127 4.350 -0.008 0.000 0.194 245 E C 1.930 178.413 176.600 -0.196 0.000 0.997 245 E CA 1.211 57.538 56.400 -0.121 0.000 0.801 245 E CB -0.315 29.299 29.700 -0.143 0.000 0.746 245 E HN 0.344 nan 8.360 nan 0.000 0.450 246 Y N 1.195 121.334 120.300 -0.270 0.000 2.256 246 Y HA -0.204 4.341 4.550 -0.008 0.000 0.288 246 Y C 2.213 177.920 175.900 -0.321 0.000 1.155 246 Y CA 1.343 59.174 58.100 -0.448 0.000 1.203 246 Y CB -0.008 37.684 38.460 -1.281 0.000 0.980 246 Y HN -0.065 nan 8.280 nan 0.000 0.530 247 K N -0.634 119.663 120.400 -0.172 0.000 2.243 247 K HA -0.091 4.225 4.320 -0.008 0.000 0.201 247 K C 1.867 178.416 176.600 -0.084 0.000 1.051 247 K CA 0.769 57.006 56.287 -0.084 0.000 0.970 247 K CB 0.093 32.568 32.500 -0.042 0.000 0.755 247 K HN 0.166 nan 8.250 nan 0.000 0.465 248 E N 0.555 120.643 120.200 -0.188 0.000 2.028 248 E HA -0.145 4.200 4.350 -0.008 0.000 0.190 248 E C 1.749 178.027 176.600 -0.536 0.000 0.984 248 E CA 0.888 57.083 56.400 -0.342 0.000 0.800 248 E CB -0.305 29.123 29.700 -0.453 0.000 0.758 248 E HN 0.185 nan 8.360 nan 0.000 0.448 249 F N 1.068 120.593 119.950 -0.709 0.000 2.192 249 F HA -0.302 4.221 4.527 -0.007 0.000 0.301 249 F C 2.342 177.966 175.800 -0.293 0.000 1.079 249 F CA 1.413 59.179 58.000 -0.389 0.000 1.303 249 F CB -0.336 38.559 39.000 -0.175 0.000 1.024 249 F HN 0.073 nan 8.300 nan 0.000 0.494 250 Y N 1.247 121.292 120.300 -0.426 0.000 2.114 250 Y HA -0.228 4.318 4.550 -0.007 0.000 0.284 250 Y C 2.327 177.933 175.900 -0.490 0.000 1.143 250 Y CA 2.249 59.910 58.100 -0.733 0.000 1.135 250 Y CB -0.767 37.234 38.460 -0.766 0.000 0.980 250 Y HN -0.008 nan 8.280 nan 0.000 0.499 251 K N -0.940 119.160 120.400 -0.501 0.000 2.074 251 K HA -0.292 4.023 4.320 -0.008 0.000 0.209 251 K C 2.004 178.335 176.600 -0.448 0.000 1.048 251 K CA 1.717 57.746 56.287 -0.430 0.000 0.926 251 K CB -0.520 31.887 32.500 -0.154 0.000 0.713 251 K HN 0.431 nan 8.250 nan 0.000 0.444 252 H N 1.605 120.353 119.070 -0.535 0.000 2.340 252 H HA -0.138 4.413 4.556 -0.007 0.000 0.294 252 H C 1.828 176.703 175.328 -0.755 0.000 1.056 252 H CA 2.284 58.019 56.048 -0.521 0.000 1.185 252 H CB -0.448 29.025 29.762 -0.481 0.000 1.379 252 H HN 0.254 nan 8.280 nan 0.000 0.540 253 I N -1.643 118.352 120.570 -0.960 0.000 2.850 253 I HA -0.008 4.158 4.170 -0.008 0.000 0.266 253 I C 1.925 177.543 176.117 -0.833 0.000 1.257 253 I CA 1.594 62.340 61.300 -0.922 0.000 1.465 253 I CB -0.282 37.301 38.000 -0.696 0.000 1.091 253 I HN 0.315 nan 8.210 nan 0.000 0.467 254 A N -0.566 121.714 122.820 -0.901 0.000 2.288 254 A HA 0.139 4.455 4.320 -0.008 0.000 0.216 254 A C 0.788 178.126 177.584 -0.410 0.000 1.199 254 A CA -0.050 51.576 52.037 -0.686 0.000 0.891 254 A CB -0.358 17.988 19.000 -1.090 0.000 0.923 254 A HN 0.644 nan 8.150 nan 0.000 0.500 255 H N 0.001 118.865 119.070 -0.343 0.000 2.756 255 H HA -0.179 4.373 4.556 -0.007 0.000 0.315 255 H C -0.694 174.568 175.328 -0.110 0.000 1.210 255 H CA 1.330 57.259 56.048 -0.197 0.000 1.150 255 H CB -1.480 28.190 29.762 -0.152 0.000 1.463 255 H HN 0.776 nan 8.280 nan 0.000 0.427 256 D N -1.075 119.290 120.400 -0.057 0.000 2.863 256 D HA 0.224 4.860 4.640 -0.008 0.000 0.245 256 D C 0.681 177.039 176.300 0.097 0.000 1.211 256 D CA -0.750 53.290 54.000 0.067 0.000 0.888 256 D CB 0.536 41.408 40.800 0.121 0.000 1.483 256 D HN -0.073 nan 8.370 nan 0.000 0.533 257 F N 3.796 123.758 119.950 0.019 0.000 2.171 257 F HA 0.085 4.608 4.527 -0.007 0.000 0.300 257 F C 0.557 176.399 175.800 0.069 0.000 1.090 257 F CA 0.757 58.761 58.000 0.007 0.000 1.293 257 F CB -0.285 38.692 39.000 -0.038 0.000 1.013 257 F HN 0.296 nan 8.300 nan 0.000 0.486 258 N N 2.661 121.263 118.700 -0.163 0.000 2.458 258 N HA -0.069 4.666 4.740 -0.008 0.000 0.258 258 N C -0.362 175.103 175.510 -0.076 0.000 1.219 258 N CA 0.200 53.127 53.050 -0.204 0.000 0.902 258 N CB 0.152 38.663 38.487 0.040 0.000 1.076 258 N HN 0.252 nan 8.380 nan 0.000 0.455 259 D N 1.709 122.027 120.400 -0.137 0.000 2.361 259 D HA 0.179 4.814 4.640 -0.008 0.000 0.239 259 D C -1.881 174.353 176.300 -0.109 0.000 1.200 259 D CA -0.457 53.504 54.000 -0.064 0.000 0.915 259 D CB 0.555 41.333 40.800 -0.037 0.000 1.170 259 D HN 0.328 nan 8.370 nan 0.000 0.444 260 P HA 0.212 nan 4.420 nan 0.000 0.285 260 P C 0.749 178.066 177.300 0.027 0.000 1.269 260 P CA -0.529 62.397 63.100 -0.289 0.000 0.844 260 P CB 1.424 32.779 31.700 -0.575 0.000 1.094 261 L N 0.047 121.300 121.223 0.050 0.000 2.056 261 L HA 0.014 4.349 4.340 -0.008 0.000 0.207 261 L C 1.393 178.297 176.870 0.057 0.000 1.078 261 L CA 1.745 56.632 54.840 0.078 0.000 0.749 261 L CB -0.873 41.245 42.059 0.098 0.000 0.901 261 L HN 0.612 nan 8.230 nan 0.000 0.433 262 T N -4.473 110.128 114.554 0.078 0.000 2.661 262 T HA 0.434 4.780 4.350 -0.008 0.000 0.305 262 T C -1.844 172.965 174.700 0.183 0.000 1.441 262 T CA -0.903 61.171 62.100 -0.043 0.000 0.999 262 T CB 1.537 70.257 68.868 -0.246 0.000 1.650 262 T HN 0.289 nan 8.240 nan 0.000 0.489 263 W N -0.818 120.382 121.300 -0.166 0.000 3.025 263 W HA 0.832 5.488 4.660 -0.007 0.000 0.343 263 W C -1.384 174.948 176.519 -0.312 0.000 1.246 263 W CA -0.795 56.332 57.345 -0.363 0.000 1.178 263 W CB 1.217 30.268 29.460 -0.682 0.000 1.463 263 W HN 0.917 nan 8.180 nan 0.000 0.578 264 S N 0.418 116.082 115.700 -0.060 0.000 2.736 264 S HA 0.330 4.796 4.470 -0.008 0.000 0.285 264 S C -1.886 172.787 174.600 0.121 0.000 1.163 264 S CA -0.502 57.682 58.200 -0.026 0.000 1.025 264 S CB 0.266 63.441 63.200 -0.041 0.000 1.030 264 S HN 0.695 nan 8.310 nan 0.000 0.486 265 H N 5.094 124.207 119.070 0.072 0.000 2.541 265 H HA 0.543 5.095 4.556 -0.007 0.000 0.316 265 H C -0.855 174.529 175.328 0.093 0.000 1.043 265 H CA -0.726 55.405 56.048 0.138 0.000 1.232 265 H CB 0.383 30.320 29.762 0.292 0.000 1.406 265 H HN 0.592 nan 8.280 nan 0.000 0.469 266 N N 4.496 123.363 118.700 0.277 0.000 2.310 266 N HA 0.117 4.853 4.740 -0.008 0.000 0.292 266 N C -1.075 174.464 175.510 0.048 0.000 1.049 266 N CA -0.728 52.364 53.050 0.069 0.000 0.849 266 N CB 2.610 41.146 38.487 0.082 0.000 1.532 266 N HN 0.596 nan 8.380 nan 0.000 0.479 267 R N 2.459 122.913 120.500 -0.076 0.000 2.666 267 R HA 0.279 4.615 4.340 -0.008 0.000 0.275 267 R C -0.802 175.384 176.300 -0.189 0.000 1.266 267 R CA -0.372 55.675 56.100 -0.089 0.000 1.401 267 R CB 0.104 30.358 30.300 -0.075 0.000 1.145 267 R HN 0.296 nan 8.270 nan 0.000 0.581 268 V N 4.322 124.000 119.914 -0.393 0.000 2.740 268 V HA 0.015 4.130 4.120 -0.008 0.000 0.303 268 V C 0.353 176.238 176.094 -0.349 0.000 1.054 268 V CA 0.472 62.477 62.300 -0.492 0.000 1.106 268 V CB 1.094 32.291 31.823 -1.043 0.000 0.957 268 V HN 0.738 nan 8.190 nan 0.000 0.486 269 E N 3.825 123.905 120.200 -0.201 0.000 2.646 269 E HA 0.586 4.932 4.350 -0.008 0.000 0.336 269 E C -0.162 176.399 176.600 -0.065 0.000 1.027 269 E CA -0.190 56.144 56.400 -0.111 0.000 0.765 269 E CB 1.325 30.977 29.700 -0.079 0.000 1.545 269 E HN 0.694 nan 8.360 nan 0.000 0.382 270 G N 2.877 111.652 108.800 -0.043 0.000 3.403 270 G HA2 0.022 3.977 3.960 -0.008 0.000 0.156 270 G HA3 0.022 3.977 3.960 -0.008 0.000 0.156 270 G C 0.430 175.333 174.900 0.006 0.000 1.210 270 G CA -0.221 44.869 45.100 -0.017 0.000 1.452 270 G HN 0.156 nan 8.290 nan 0.000 0.720 271 K N 0.471 120.881 120.400 0.018 0.000 1.984 271 K HA 0.072 4.388 4.320 -0.008 0.000 0.209 271 K C 0.686 177.322 176.600 0.059 0.000 1.046 271 K CA 0.895 57.203 56.287 0.035 0.000 0.934 271 K CB -0.131 32.392 32.500 0.038 0.000 0.717 271 K HN 0.292 nan 8.250 nan 0.000 0.438 272 Q N 1.510 121.359 119.800 0.081 0.000 2.360 272 Q HA 0.133 4.468 4.340 -0.008 0.000 0.254 272 Q C -0.933 175.131 176.000 0.108 0.000 0.975 272 Q CA -0.141 55.758 55.803 0.160 0.000 0.912 272 Q CB 1.411 30.321 28.738 0.287 0.000 1.212 272 Q HN 0.115 nan 8.270 nan 0.000 0.452 273 E N 4.090 124.361 120.200 0.117 0.000 2.092 273 E HA 0.254 4.600 4.350 -0.008 0.000 0.271 273 E C -1.510 175.183 176.600 0.156 0.000 0.919 273 E CA -0.368 56.057 56.400 0.042 0.000 0.760 273 E CB 0.564 30.288 29.700 0.040 0.000 1.106 273 E HN 0.545 nan 8.360 nan 0.000 0.408 274 Y N 0.048 120.388 120.300 0.068 0.000 2.840 274 Y HA 0.620 5.165 4.550 -0.007 0.000 0.324 274 Y C -1.159 174.798 175.900 0.095 0.000 1.378 274 Y CA -1.135 57.014 58.100 0.083 0.000 1.077 274 Y CB 1.375 39.880 38.460 0.076 0.000 1.361 274 Y HN 0.034 nan 8.280 nan 0.000 0.459 275 T N 1.991 116.802 114.554 0.429 0.000 3.031 275 T HA 0.554 4.900 4.350 -0.008 0.000 0.305 275 T C -1.063 173.860 174.700 0.372 0.000 0.985 275 T CA -0.768 61.541 62.100 0.348 0.000 1.008 275 T CB 0.949 70.046 68.868 0.382 0.000 1.005 275 T HN 0.917 nan 8.240 nan 0.000 0.444 276 S N 2.718 118.647 115.700 0.381 0.000 2.664 276 S HA 0.895 5.360 4.470 -0.008 0.000 0.304 276 S C -0.931 173.783 174.600 0.189 0.000 1.099 276 S CA -0.962 57.372 58.200 0.223 0.000 1.003 276 S CB 1.786 65.128 63.200 0.235 0.000 1.092 276 S HN 0.553 nan 8.310 nan 0.000 0.525 277 L N 1.591 122.854 121.223 0.067 0.000 2.673 277 L HA 0.516 4.852 4.340 -0.008 0.000 0.255 277 L C -2.066 174.812 176.870 0.013 0.000 1.015 277 L CA -0.318 54.532 54.840 0.016 0.000 0.930 277 L CB 0.413 42.431 42.059 -0.068 0.000 1.185 277 L HN 0.792 nan 8.230 nan 0.000 0.457 278 L N 3.770 124.971 121.223 -0.036 0.000 2.365 278 L HA 0.741 5.076 4.340 -0.008 0.000 0.267 278 L C -0.815 176.017 176.870 -0.063 0.000 1.033 278 L CA -0.429 54.437 54.840 0.043 0.000 0.802 278 L CB 1.363 43.440 42.059 0.030 0.000 1.267 278 L HN 0.379 nan 8.230 nan 0.000 0.457 279 Y N -0.369 120.032 120.300 0.167 0.000 2.625 279 Y HA 0.642 5.188 4.550 -0.007 0.000 0.338 279 Y C -0.796 175.157 175.900 0.087 0.000 1.123 279 Y CA -0.720 57.480 58.100 0.167 0.000 1.046 279 Y CB 1.764 40.355 38.460 0.219 0.000 1.299 279 Y HN 0.254 nan 8.280 nan 0.000 0.464 280 I N 4.467 125.155 120.570 0.198 0.000 2.439 280 I HA 0.317 4.483 4.170 -0.008 0.000 0.283 280 I C -2.507 173.660 176.117 0.084 0.000 1.023 280 I CA -2.350 59.011 61.300 0.102 0.000 1.100 280 I CB 1.975 39.974 38.000 -0.002 0.000 1.238 280 I HN 0.221 nan 8.210 nan 0.000 0.445 281 P HA -0.024 nan 4.420 nan 0.000 0.265 281 P C 0.446 177.949 177.300 0.338 0.000 1.187 281 P CA 0.238 63.486 63.100 0.248 0.000 0.766 281 P CB 0.898 32.877 31.700 0.464 0.000 0.820 282 S N 0.640 116.454 115.700 0.190 0.000 2.547 282 S HA -0.101 4.364 4.470 -0.008 0.000 0.235 282 S C 0.743 175.427 174.600 0.139 0.000 0.980 282 S CA 0.824 59.116 58.200 0.154 0.000 0.941 282 S CB -0.332 62.920 63.200 0.086 0.000 0.763 282 S HN 0.589 nan 8.310 nan 0.000 0.532 283 Q N -0.883 119.030 119.800 0.189 0.000 2.541 283 Q HA 0.495 4.831 4.340 -0.008 0.000 0.259 283 Q C -1.456 174.588 176.000 0.073 0.000 0.974 283 Q CA -0.492 55.322 55.803 0.019 0.000 0.955 283 Q CB 1.163 29.942 28.738 0.068 0.000 1.517 283 Q HN 0.206 nan 8.270 nan 0.000 0.412 284 A N 4.380 127.034 122.820 -0.277 0.000 2.483 284 A HA 0.429 4.744 4.320 -0.008 0.000 0.238 284 A C -2.127 175.532 177.584 0.125 0.000 1.070 284 A CA -0.589 51.418 52.037 -0.050 0.000 0.770 284 A CB -0.310 18.508 19.000 -0.302 0.000 1.008 284 A HN 0.531 nan 8.150 nan 0.000 0.497 285 P HA -0.093 nan 4.420 nan 0.000 0.268 285 P C 0.919 178.364 177.300 0.241 0.000 1.205 285 P CA -0.320 62.939 63.100 0.265 0.000 0.771 285 P CB 0.436 32.330 31.700 0.323 0.000 0.858 286 W N 3.531 124.910 121.300 0.131 0.000 2.304 286 W HA -0.219 4.437 4.660 -0.008 0.000 0.315 286 W C 0.026 176.613 176.519 0.113 0.000 1.233 286 W CA 2.207 59.620 57.345 0.114 0.000 1.261 286 W CB -0.455 29.078 29.460 0.122 0.000 1.150 286 W HN 0.389 nan 8.180 nan 0.000 0.494 287 D N -0.135 120.440 120.400 0.291 0.000 2.325 287 D HA -0.046 4.589 4.640 -0.008 0.000 0.234 287 D C 1.794 178.133 176.300 0.065 0.000 1.122 287 D CA 0.149 54.270 54.000 0.201 0.000 0.850 287 D CB -0.334 40.666 40.800 0.333 0.000 0.921 287 D HN 0.074 nan 8.370 nan 0.000 0.513 288 M N -0.099 119.436 119.600 -0.108 0.000 4.036 288 M HA -0.195 4.281 4.480 -0.008 0.000 0.305 288 M C -0.141 175.977 176.300 -0.304 0.000 1.038 288 M CA 1.591 56.629 55.300 -0.437 0.000 1.055 288 M CB -0.112 32.289 32.600 -0.332 0.000 1.156 288 M HN 0.048 nan 8.290 nan 0.000 0.673 289 W N 2.820 124.022 121.300 -0.162 0.000 2.797 289 W HA 0.087 4.742 4.660 -0.008 0.000 0.371 289 W C -0.276 176.209 176.519 -0.056 0.000 1.334 289 W CA 0.609 57.892 57.345 -0.104 0.000 1.333 289 W CB -0.901 28.490 29.460 -0.114 0.000 1.445 289 W HN 0.440 nan 8.180 nan 0.000 0.579 290 N N 1.559 120.336 118.700 0.128 0.000 4.614 290 N HA -0.059 4.676 4.740 -0.008 0.000 0.158 290 N C -1.046 174.536 175.510 0.119 0.000 1.311 290 N CA -0.728 52.399 53.050 0.128 0.000 0.922 290 N CB 0.142 38.710 38.487 0.136 0.000 1.696 290 N HN 0.208 nan 8.380 nan 0.000 0.871 291 R N 2.629 123.187 120.500 0.097 0.000 2.808 291 R HA 0.205 4.540 4.340 -0.008 0.000 0.248 291 R C -0.512 175.852 176.300 0.106 0.000 1.539 291 R CA 0.872 57.027 56.100 0.091 0.000 1.071 291 R CB -0.792 29.548 30.300 0.066 0.000 1.172 291 R HN 0.548 nan 8.270 nan 0.000 0.579 292 D N 0.613 121.098 120.400 0.141 0.000 4.308 292 D HA -0.108 4.527 4.640 -0.008 0.000 0.151 292 D C -1.491 174.899 176.300 0.150 0.000 0.655 292 D CA -0.246 53.824 54.000 0.117 0.000 0.650 292 D CB -0.535 40.321 40.800 0.094 0.000 1.679 292 D HN 0.616 nan 8.370 nan 0.000 0.274 293 H N 0.970 120.095 119.070 0.091 0.000 2.616 293 H HA 0.489 5.040 4.556 -0.007 0.000 0.353 293 H C -0.866 174.533 175.328 0.118 0.000 1.170 293 H CA -0.037 56.071 56.048 0.100 0.000 1.212 293 H CB 1.660 31.481 29.762 0.098 0.000 1.653 293 H HN -0.162 nan 8.280 nan 0.000 0.537 294 K N 4.147 124.130 120.400 -0.696 0.000 2.263 294 K HA 0.213 4.528 4.320 -0.008 0.000 0.272 294 K C -0.347 176.067 176.600 -0.310 0.000 1.033 294 K CA -0.749 55.283 56.287 -0.425 0.000 0.884 294 K CB 0.848 33.154 32.500 -0.324 0.000 1.107 294 K HN 0.592 nan 8.250 nan 0.000 0.460 295 H N 0.104 119.165 119.070 -0.015 0.000 2.710 295 H HA 0.817 5.369 4.556 -0.007 0.000 0.361 295 H C 0.146 175.474 175.328 -0.001 0.000 1.175 295 H CA -1.191 54.896 56.048 0.066 0.000 1.206 295 H CB 2.048 31.862 29.762 0.087 0.000 1.750 295 H HN 0.757 nan 8.280 nan 0.000 0.553 296 G N 0.068 108.883 108.800 0.024 0.000 2.333 296 G HA2 0.175 4.131 3.960 -0.008 0.000 0.330 296 G HA3 0.175 4.131 3.960 -0.008 0.000 0.330 296 G C -1.809 173.064 174.900 -0.045 0.000 1.465 296 G CA -0.954 44.122 45.100 -0.040 0.000 0.996 296 G HN 0.603 nan 8.290 nan 0.000 0.655 297 L N 0.336 121.514 121.223 -0.075 0.000 2.325 297 L HA 0.571 4.906 4.340 -0.008 0.000 0.279 297 L C 0.821 177.587 176.870 -0.174 0.000 1.054 297 L CA -0.931 53.831 54.840 -0.129 0.000 0.804 297 L CB 1.759 43.689 42.059 -0.215 0.000 1.200 297 L HN 0.598 nan 8.230 nan 0.000 0.436 298 K N 2.283 122.602 120.400 -0.136 0.000 2.322 298 K HA 0.329 4.645 4.320 -0.008 0.000 0.283 298 K C -0.956 175.535 176.600 -0.181 0.000 1.042 298 K CA -0.517 55.712 56.287 -0.097 0.000 0.958 298 K CB 0.829 33.351 32.500 0.037 0.000 0.984 298 K HN 0.338 nan 8.250 nan 0.000 0.473 299 L N 5.478 126.504 121.223 -0.330 0.000 2.313 299 L HA 0.399 4.734 4.340 -0.008 0.000 0.283 299 L C -1.821 174.810 176.870 -0.399 0.000 1.013 299 L CA -0.306 54.307 54.840 -0.379 0.000 0.816 299 L CB 0.724 42.524 42.059 -0.432 0.000 1.236 299 L HN 0.507 nan 8.230 nan 0.000 0.419 300 Y N 3.642 123.760 120.300 -0.303 0.000 2.429 300 Y HA 0.705 5.251 4.550 -0.007 0.000 0.342 300 Y C -0.413 175.463 175.900 -0.040 0.000 1.004 300 Y CA -0.856 57.165 58.100 -0.131 0.000 1.075 300 Y CB 2.356 40.833 38.460 0.029 0.000 1.214 300 Y HN 0.314 nan 8.280 nan 0.000 0.455 301 V N 3.363 123.352 119.914 0.126 0.000 2.483 301 V HA 0.263 4.378 4.120 -0.008 0.000 0.297 301 V C -0.664 175.534 176.094 0.174 0.000 1.027 301 V CA -1.141 61.236 62.300 0.129 0.000 0.855 301 V CB 1.384 33.250 31.823 0.072 0.000 0.995 301 V HN 0.857 nan 8.190 nan 0.000 0.424 302 Q N 4.514 124.424 119.800 0.184 0.000 2.457 302 Q HA -0.207 4.128 4.340 -0.008 0.000 0.333 302 Q C 0.691 176.821 176.000 0.218 0.000 1.448 302 Q CA 0.577 56.482 55.803 0.170 0.000 0.891 302 Q CB -0.910 27.904 28.738 0.128 0.000 1.142 302 Q HN 0.839 nan 8.270 nan 0.000 0.375 303 R N -3.060 117.622 120.500 0.304 0.000 3.826 303 R HA -0.240 4.096 4.340 -0.008 0.000 0.295 303 R C -0.565 176.023 176.300 0.481 0.000 1.200 303 R CA 1.124 57.460 56.100 0.394 0.000 0.818 303 R CB -1.618 28.785 30.300 0.171 0.000 1.216 303 R HN 0.218 nan 8.270 nan 0.000 0.513 304 V N 1.371 121.533 119.914 0.413 0.000 2.448 304 V HA 0.310 4.425 4.120 -0.008 0.000 0.295 304 V C 0.092 176.275 176.094 0.148 0.000 1.025 304 V CA -0.861 61.629 62.300 0.317 0.000 0.859 304 V CB 1.324 33.276 31.823 0.216 0.000 0.988 304 V HN 0.169 nan 8.190 nan 0.000 0.431 305 F N 5.127 124.949 119.950 -0.213 0.000 2.506 305 F HA 0.352 4.874 4.527 -0.008 0.000 0.351 305 F C 0.663 176.145 175.800 -0.530 0.000 1.136 305 F CA 0.562 58.050 58.000 -0.852 0.000 1.298 305 F CB 0.709 39.227 39.000 -0.803 0.000 1.145 305 F HN 0.461 nan 8.300 nan 0.000 0.593 306 I N 3.447 123.052 120.570 -1.607 0.000 3.990 306 I HA 0.193 4.359 4.170 -0.008 0.000 0.275 306 I C -0.362 174.655 176.117 -1.833 0.000 1.157 306 I CA 0.093 60.547 61.300 -1.410 0.000 1.338 306 I CB 0.448 38.058 38.000 -0.651 0.000 1.588 306 I HN 0.668 nan 8.210 nan 0.000 0.441 307 M N -1.251 117.320 119.600 -1.715 0.000 2.578 307 M HA 0.568 5.043 4.480 -0.008 0.000 0.276 307 M C -1.981 173.907 176.300 -0.687 0.000 1.245 307 M CA -0.682 53.993 55.300 -1.042 0.000 0.871 307 M CB 2.603 34.885 32.600 -0.530 0.000 1.722 307 M HN -0.170 nan 8.290 nan 0.000 0.473 308 D N -0.089 120.194 120.400 -0.196 0.000 2.442 308 D HA 0.375 5.010 4.640 -0.008 0.000 0.254 308 D C -0.747 175.487 176.300 -0.110 0.000 1.069 308 D CA 0.496 54.471 54.000 -0.042 0.000 1.017 308 D CB 1.026 41.874 40.800 0.081 0.000 1.172 308 D HN 0.807 nan 8.370 nan 0.000 0.561 309 D N -0.078 120.260 120.400 -0.102 0.000 2.720 309 D HA -0.191 4.445 4.640 -0.008 0.000 0.229 309 D C -0.966 175.246 176.300 -0.147 0.000 1.198 309 D CA 0.694 54.611 54.000 -0.138 0.000 0.639 309 D CB -1.200 39.506 40.800 -0.157 0.000 1.003 309 D HN 0.364 nan 8.370 nan 0.000 0.411 310 A N 0.778 123.534 122.820 -0.107 0.000 2.279 310 A HA 0.339 4.654 4.320 -0.008 0.000 0.306 310 A C 1.448 179.058 177.584 0.043 0.000 1.300 310 A CA -0.437 51.587 52.037 -0.021 0.000 0.925 310 A CB 0.452 19.480 19.000 0.047 0.000 1.152 310 A HN 0.291 nan 8.150 nan 0.000 0.544 311 E N 2.130 122.323 120.200 -0.011 0.000 2.274 311 E HA -0.182 4.164 4.350 -0.008 0.000 0.194 311 E C 0.588 177.244 176.600 0.093 0.000 0.996 311 E CA 0.574 57.000 56.400 0.044 0.000 0.840 311 E CB -0.082 29.624 29.700 0.009 0.000 0.772 311 E HN 0.694 nan 8.360 nan 0.000 0.491 312 Q N 0.127 119.957 119.800 0.051 0.000 2.443 312 Q HA -0.094 4.242 4.340 -0.008 0.000 0.213 312 Q C 0.803 176.632 176.000 -0.285 0.000 0.982 312 Q CA 0.936 56.655 55.803 -0.141 0.000 0.894 312 Q CB -0.238 28.323 28.738 -0.296 0.000 0.947 312 Q HN 0.446 nan 8.270 nan 0.000 0.480 313 F N -0.949 118.950 119.950 -0.085 0.000 2.641 313 F HA 0.283 4.805 4.527 -0.008 0.000 0.302 313 F C 0.414 176.140 175.800 -0.124 0.000 1.098 313 F CA 0.020 57.954 58.000 -0.110 0.000 1.318 313 F CB 0.504 39.426 39.000 -0.130 0.000 1.035 313 F HN -0.106 nan 8.300 nan 0.000 0.551 314 M N 1.766 121.382 119.600 0.027 0.000 2.277 314 M HA 0.307 4.782 4.480 -0.008 0.000 0.282 314 M C -2.830 173.395 176.300 -0.126 0.000 1.074 314 M CA -2.046 53.201 55.300 -0.089 0.000 0.954 314 M CB 2.279 34.807 32.600 -0.119 0.000 1.672 314 M HN -0.257 nan 8.290 nan 0.000 0.471 315 P HA 0.081 nan 4.420 nan 0.000 0.269 315 P C 0.455 177.646 177.300 -0.183 0.000 1.215 315 P CA -0.018 62.997 63.100 -0.143 0.000 0.780 315 P CB 0.858 32.496 31.700 -0.104 0.000 0.898 316 N N 1.388 120.041 118.700 -0.078 0.000 2.258 316 N HA -0.229 4.507 4.740 -0.008 0.000 0.187 316 N C 1.512 176.983 175.510 -0.065 0.000 1.012 316 N CA 1.272 54.260 53.050 -0.104 0.000 0.870 316 N CB -0.599 37.866 38.487 -0.037 0.000 0.977 316 N HN 0.570 nan 8.380 nan 0.000 0.434 317 Y N -0.574 119.685 120.300 -0.067 0.000 2.583 317 Y HA 0.298 4.843 4.550 -0.007 0.000 0.293 317 Y C 0.392 176.264 175.900 -0.047 0.000 1.157 317 Y CA 0.420 58.514 58.100 -0.011 0.000 1.315 317 Y CB -0.030 38.447 38.460 0.029 0.000 1.021 317 Y HN -0.041 nan 8.280 nan 0.000 0.536 318 L N 2.707 123.561 121.223 -0.615 0.000 2.804 318 L HA 0.338 4.674 4.340 -0.008 0.000 0.294 318 L C 1.256 177.602 176.870 -0.873 0.000 1.355 318 L CA -0.215 54.043 54.840 -0.969 0.000 0.749 318 L CB 0.487 41.946 42.059 -0.999 0.000 1.103 318 L HN 0.222 nan 8.230 nan 0.000 0.542 319 R N -0.086 120.043 120.500 -0.618 0.000 2.153 319 R HA -0.074 4.261 4.340 -0.008 0.000 0.218 319 R C 1.747 177.877 176.300 -0.283 0.000 1.072 319 R CA 1.027 56.903 56.100 -0.373 0.000 0.990 319 R CB -0.467 29.605 30.300 -0.381 0.000 0.889 319 R HN 0.382 nan 8.270 nan 0.000 0.452 320 F N 1.040 120.912 119.950 -0.130 0.000 2.722 320 F HA 0.197 4.719 4.527 -0.008 0.000 0.298 320 F C 0.235 175.928 175.800 -0.179 0.000 1.175 320 F CA -0.688 57.208 58.000 -0.173 0.000 1.462 320 F CB -0.515 38.201 39.000 -0.473 0.000 1.111 320 F HN -0.282 nan 8.300 nan 0.000 0.592 321 V N 4.370 124.041 119.914 -0.405 0.000 2.397 321 V HA 0.163 4.279 4.120 -0.008 0.000 0.262 321 V C 0.493 176.601 176.094 0.023 0.000 1.047 321 V CA -0.572 61.642 62.300 -0.145 0.000 1.003 321 V CB -0.327 31.335 31.823 -0.268 0.000 1.037 321 V HN 0.168 nan 8.190 nan 0.000 0.480 322 R N 3.171 123.771 120.500 0.167 0.000 2.543 322 R HA 0.845 5.181 4.340 -0.008 0.000 0.268 322 R C 0.487 176.945 176.300 0.263 0.000 1.067 322 R CA 0.150 56.368 56.100 0.197 0.000 1.142 322 R CB 1.422 31.897 30.300 0.293 0.000 1.110 322 R HN 0.970 nan 8.270 nan 0.000 0.549 323 G N 0.032 108.945 108.800 0.188 0.000 2.361 323 G HA2 0.240 4.196 3.960 -0.008 0.000 0.305 323 G HA3 0.240 4.196 3.960 -0.008 0.000 0.305 323 G C -1.747 173.184 174.900 0.052 0.000 1.367 323 G CA -0.684 44.569 45.100 0.255 0.000 0.951 323 G HN 0.468 nan 8.290 nan 0.000 0.615 324 L N -1.165 120.067 121.223 0.016 0.000 2.286 324 L HA 1.003 5.339 4.340 -0.008 0.000 0.265 324 L C -0.142 176.582 176.870 -0.243 0.000 1.012 324 L CA -1.391 53.354 54.840 -0.158 0.000 0.818 324 L CB 2.097 43.985 42.059 -0.286 0.000 1.337 324 L HN 1.167 nan 8.230 nan 0.000 0.438 325 I N 1.412 121.791 120.570 -0.317 0.000 2.586 325 I HA 0.327 4.492 4.170 -0.008 0.000 0.281 325 I C -1.482 174.517 176.117 -0.197 0.000 1.145 325 I CA -0.234 60.898 61.300 -0.280 0.000 1.073 325 I CB 1.123 38.879 38.000 -0.407 0.000 1.238 325 I HN 0.832 nan 8.210 nan 0.000 0.461 326 D N 4.855 125.196 120.400 -0.099 0.000 2.339 326 D HA 0.395 5.030 4.640 -0.008 0.000 0.245 326 D C -0.848 175.556 176.300 0.173 0.000 1.115 326 D CA 0.547 54.633 54.000 0.142 0.000 0.917 326 D CB 1.868 42.944 40.800 0.461 0.000 1.192 326 D HN 0.535 nan 8.370 nan 0.000 0.428 327 S N 0.754 116.564 115.700 0.184 0.000 2.638 327 S HA 0.522 4.988 4.470 -0.008 0.000 0.274 327 S C -0.245 174.457 174.600 0.169 0.000 1.157 327 S CA -0.497 57.812 58.200 0.181 0.000 0.826 327 S CB 1.555 64.833 63.200 0.130 0.000 1.139 327 S HN 0.302 nan 8.310 nan 0.000 0.474 328 S N 0.537 116.332 115.700 0.159 0.000 2.648 328 S HA 0.202 4.668 4.470 -0.008 0.000 0.270 328 S C -0.067 174.597 174.600 0.105 0.000 1.080 328 S CA -0.287 57.988 58.200 0.124 0.000 1.159 328 S CB 0.212 63.479 63.200 0.112 0.000 1.091 328 S HN 0.750 nan 8.310 nan 0.000 0.605 329 D N 1.500 121.969 120.400 0.116 0.000 2.339 329 D HA 0.240 4.876 4.640 -0.008 0.000 0.217 329 D C 0.273 176.622 176.300 0.083 0.000 1.050 329 D CA 0.216 54.273 54.000 0.094 0.000 0.856 329 D CB 0.340 41.200 40.800 0.101 0.000 0.922 329 D HN 0.333 nan 8.370 nan 0.000 0.518 330 L N 1.629 122.908 121.223 0.092 0.000 2.375 330 L HA 0.395 4.731 4.340 -0.008 0.000 0.268 330 L C -2.130 174.782 176.870 0.070 0.000 1.058 330 L CA -1.793 53.095 54.840 0.081 0.000 0.803 330 L CB 1.583 43.702 42.059 0.099 0.000 1.212 330 L HN -0.219 nan 8.230 nan 0.000 0.451 331 P HA 0.209 nan 4.420 nan 0.000 0.290 331 P C 0.122 177.458 177.300 0.061 0.000 1.275 331 P CA -0.618 62.516 63.100 0.055 0.000 0.841 331 P CB 1.296 33.022 31.700 0.043 0.000 1.042 332 L N 1.600 122.862 121.223 0.066 0.000 2.834 332 L HA -0.076 4.259 4.340 -0.008 0.000 0.252 332 L C 0.565 177.485 176.870 0.084 0.000 1.152 332 L CA 0.812 55.700 54.840 0.080 0.000 0.898 332 L CB -1.257 40.850 42.059 0.081 0.000 1.078 332 L HN 0.384 nan 8.230 nan 0.000 0.439 333 N N -1.734 117.006 118.700 0.067 0.000 2.143 333 N HA 0.042 4.778 4.740 -0.008 0.000 0.222 333 N C 0.158 175.705 175.510 0.061 0.000 1.264 333 N CA -0.110 52.977 53.050 0.061 0.000 0.897 333 N CB 0.744 39.254 38.487 0.037 0.000 1.092 333 N HN 0.083 nan 8.380 nan 0.000 0.516 334 V N 0.369 120.316 119.914 0.055 0.000 2.953 334 V HA 0.322 4.438 4.120 -0.008 0.000 0.304 334 V C 0.448 176.568 176.094 0.043 0.000 1.138 334 V CA -0.541 61.783 62.300 0.040 0.000 1.266 334 V CB 0.303 32.148 31.823 0.036 0.000 0.923 334 V HN 0.266 nan 8.190 nan 0.000 0.505 335 S N 2.195 117.911 115.700 0.028 0.000 2.618 335 S HA 0.625 5.091 4.470 -0.008 0.000 0.277 335 S C 0.292 174.895 174.600 0.005 0.000 1.138 335 S CA -0.623 57.594 58.200 0.028 0.000 0.844 335 S CB 1.777 64.999 63.200 0.036 0.000 1.127 335 S HN 0.828 nan 8.310 nan 0.000 0.474 336 R N 0.855 121.354 120.500 -0.002 0.000 2.204 336 R HA -0.166 4.169 4.340 -0.008 0.000 0.253 336 R C 1.635 177.927 176.300 -0.013 0.000 1.172 336 R CA 2.288 58.380 56.100 -0.013 0.000 0.994 336 R CB -0.576 29.716 30.300 -0.014 0.000 0.874 336 R HN 0.844 nan 8.270 nan 0.000 0.462 337 E N -0.561 119.635 120.200 -0.006 0.000 2.011 337 E HA -0.083 4.262 4.350 -0.008 0.000 0.191 337 E C 1.998 178.588 176.600 -0.016 0.000 0.979 337 E CA 1.227 57.621 56.400 -0.009 0.000 0.822 337 E CB -0.213 29.486 29.700 -0.003 0.000 0.782 337 E HN 0.241 nan 8.360 nan 0.000 0.459 338 I N 1.817 122.381 120.570 -0.009 0.000 2.191 338 I HA -0.384 3.781 4.170 -0.008 0.000 0.248 338 I C 2.469 178.566 176.117 -0.034 0.000 1.061 338 I CA 1.270 62.562 61.300 -0.013 0.000 1.329 338 I CB -0.612 37.388 38.000 -0.001 0.000 1.024 338 I HN 0.200 nan 8.210 nan 0.000 0.423 339 L N -0.074 121.123 121.223 -0.043 0.000 2.127 339 L HA -0.257 4.078 4.340 -0.008 0.000 0.211 339 L C 2.675 179.472 176.870 -0.121 0.000 1.089 339 L CA 1.259 56.040 54.840 -0.099 0.000 0.757 339 L CB -0.615 41.385 42.059 -0.098 0.000 0.899 339 L HN 0.324 nan 8.230 nan 0.000 0.434 340 Q N 0.821 120.575 119.800 -0.076 0.000 2.050 340 Q HA -0.202 4.134 4.340 -0.008 0.000 0.202 340 Q C 0.810 176.774 176.000 -0.059 0.000 0.980 340 Q CA 1.875 57.639 55.803 -0.065 0.000 0.840 340 Q CB -0.034 28.682 28.738 -0.037 0.000 0.898 340 Q HN 0.428 nan 8.270 nan 0.000 0.424 341 D N -0.754 119.618 120.400 -0.047 0.000 2.463 341 D HA 0.177 4.813 4.640 -0.008 0.000 0.224 341 D C -0.968 175.309 176.300 -0.040 0.000 1.174 341 D CA -0.008 53.970 54.000 -0.036 0.000 0.829 341 D CB 0.512 41.300 40.800 -0.021 0.000 0.993 341 D HN -0.007 nan 8.370 nan 0.000 0.497 342 S N -0.736 114.928 115.700 -0.060 0.000 2.554 342 S HA 0.213 4.678 4.470 -0.008 0.000 0.278 342 S C 1.368 175.930 174.600 -0.063 0.000 1.242 342 S CA -0.447 57.721 58.200 -0.054 0.000 1.051 342 S CB 1.157 64.321 63.200 -0.059 0.000 0.986 342 S HN 0.062 nan 8.310 nan 0.000 0.502 343 T N 3.840 118.371 114.554 -0.038 0.000 2.896 343 T HA -0.044 4.302 4.350 -0.008 0.000 0.263 343 T C 1.932 176.609 174.700 -0.038 0.000 1.050 343 T CA 0.974 63.054 62.100 -0.034 0.000 1.140 343 T CB -0.157 68.704 68.868 -0.012 0.000 0.877 343 T HN 0.495 nan 8.240 nan 0.000 0.457 344 V N 2.098 121.998 119.914 -0.023 0.000 2.469 344 V HA -0.208 3.908 4.120 -0.008 0.000 0.251 344 V C 2.668 178.733 176.094 -0.050 0.000 1.064 344 V CA 1.910 64.207 62.300 -0.005 0.000 1.066 344 V CB -1.325 30.515 31.823 0.028 0.000 0.667 344 V HN 0.537 nan 8.190 nan 0.000 0.461 345 T N -0.131 114.346 114.554 -0.128 0.000 2.564 345 T HA -0.255 4.090 4.350 -0.008 0.000 0.259 345 T C 1.989 176.514 174.700 -0.293 0.000 1.087 345 T CA 1.835 63.740 62.100 -0.326 0.000 1.184 345 T CB -0.348 68.268 68.868 -0.421 0.000 0.864 345 T HN 0.371 nan 8.240 nan 0.000 0.403 346 R N 1.120 121.491 120.500 -0.214 0.000 2.159 346 R HA -0.226 4.109 4.340 -0.008 0.000 0.252 346 R C 2.211 178.451 176.300 -0.100 0.000 1.144 346 R CA 2.060 58.072 56.100 -0.147 0.000 0.961 346 R CB -0.419 29.826 30.300 -0.091 0.000 0.877 346 R HN 0.308 nan 8.270 nan 0.000 0.444 347 N N 0.306 118.967 118.700 -0.065 0.000 2.272 347 N HA -0.149 4.586 4.740 -0.008 0.000 0.185 347 N C 1.702 177.196 175.510 -0.026 0.000 1.014 347 N CA 1.191 54.226 53.050 -0.024 0.000 0.870 347 N CB -0.048 38.444 38.487 0.008 0.000 0.975 347 N HN 0.362 nan 8.380 nan 0.000 0.433 348 L N 0.176 121.362 121.223 -0.063 0.000 2.127 348 L HA 0.065 4.400 4.340 -0.008 0.000 0.203 348 L C 2.444 179.278 176.870 -0.060 0.000 1.080 348 L CA 0.350 55.143 54.840 -0.079 0.000 0.768 348 L CB -0.327 41.720 42.059 -0.020 0.000 0.924 348 L HN 0.044 nan 8.230 nan 0.000 0.444 349 R N 0.520 120.962 120.500 -0.098 0.000 2.200 349 R HA -0.165 4.170 4.340 -0.008 0.000 0.234 349 R C 1.705 177.968 176.300 -0.061 0.000 1.127 349 R CA 1.367 57.414 56.100 -0.087 0.000 0.989 349 R CB 0.026 30.238 30.300 -0.146 0.000 0.869 349 R HN 0.431 nan 8.270 nan 0.000 0.459 350 N N 0.298 118.968 118.700 -0.050 0.000 2.319 350 N HA 0.008 4.744 4.740 -0.008 0.000 0.189 350 N C 1.634 177.138 175.510 -0.010 0.000 1.042 350 N CA 1.320 54.351 53.050 -0.031 0.000 0.879 350 N CB -0.763 37.707 38.487 -0.028 0.000 1.052 350 N HN 0.193 nan 8.380 nan 0.000 0.446 351 A N 1.585 124.411 122.820 0.010 0.000 1.958 351 A HA -0.138 4.177 4.320 -0.008 0.000 0.221 351 A C 2.315 179.930 177.584 0.051 0.000 1.178 351 A CA 1.345 53.416 52.037 0.058 0.000 0.642 351 A CB -0.871 18.205 19.000 0.128 0.000 0.816 351 A HN 0.237 nan 8.150 nan 0.000 0.453 352 L N -2.001 119.217 121.223 -0.008 0.000 2.102 352 L HA -0.080 4.256 4.340 -0.008 0.000 0.202 352 L C 2.758 179.613 176.870 -0.026 0.000 1.076 352 L CA 1.439 56.269 54.840 -0.018 0.000 0.761 352 L CB -0.850 41.172 42.059 -0.062 0.000 0.921 352 L HN 0.298 nan 8.230 nan 0.000 0.444 353 T N -0.370 114.158 114.554 -0.044 0.000 2.721 353 T HA -0.289 4.057 4.350 -0.008 0.000 0.268 353 T C 1.711 176.401 174.700 -0.017 0.000 1.038 353 T CA 1.533 63.592 62.100 -0.068 0.000 1.145 353 T CB -0.132 68.705 68.868 -0.052 0.000 0.858 353 T HN 0.152 nan 8.240 nan 0.000 0.459 354 K N 0.369 120.774 120.400 0.008 0.000 2.504 354 K HA 0.150 4.465 4.320 -0.008 0.000 0.199 354 K C 2.017 178.633 176.600 0.026 0.000 1.028 354 K CA 0.105 56.408 56.287 0.026 0.000 1.164 354 K CB 0.151 32.664 32.500 0.022 0.000 0.877 354 K HN 0.140 nan 8.250 nan 0.000 0.508 355 R N -0.958 119.554 120.500 0.019 0.000 2.342 355 R HA 0.087 4.422 4.340 -0.008 0.000 0.204 355 R C 1.513 177.814 176.300 0.003 0.000 0.882 355 R CA 0.188 56.302 56.100 0.024 0.000 1.041 355 R CB 0.433 30.764 30.300 0.051 0.000 1.188 355 R HN -0.011 nan 8.270 nan 0.000 0.598 356 V N 1.796 121.701 119.914 -0.015 0.000 2.270 356 V HA -0.244 3.872 4.120 -0.008 0.000 0.245 356 V C 2.254 178.348 176.094 -0.000 0.000 1.043 356 V CA 1.723 64.004 62.300 -0.031 0.000 1.014 356 V CB -0.372 31.398 31.823 -0.088 0.000 0.645 356 V HN 0.302 nan 8.190 nan 0.000 0.447 357 L N -0.417 120.826 121.223 0.034 0.000 2.043 357 L HA -0.309 4.027 4.340 -0.008 0.000 0.212 357 L C 2.638 179.531 176.870 0.038 0.000 1.075 357 L CA 1.905 56.789 54.840 0.074 0.000 0.752 357 L CB -0.885 41.236 42.059 0.104 0.000 0.891 357 L HN 0.414 nan 8.230 nan 0.000 0.432 358 Q N -0.600 119.209 119.800 0.014 0.000 2.119 358 Q HA -0.219 4.116 4.340 -0.008 0.000 0.201 358 Q C 2.271 178.253 176.000 -0.030 0.000 0.972 358 Q CA 1.591 57.390 55.803 -0.007 0.000 0.847 358 Q CB -0.152 28.581 28.738 -0.009 0.000 0.903 358 Q HN 0.538 nan 8.270 nan 0.000 0.433 359 M N 0.493 120.070 119.600 -0.039 0.000 2.099 359 M HA -0.159 4.317 4.480 -0.008 0.000 0.262 359 M C 1.904 178.163 176.300 -0.069 0.000 1.067 359 M CA 1.370 56.625 55.300 -0.075 0.000 1.124 359 M CB 0.034 32.585 32.600 -0.081 0.000 1.353 359 M HN 0.228 nan 8.290 nan 0.000 0.410 360 L N 0.059 121.256 121.223 -0.042 0.000 2.042 360 L HA -0.259 4.077 4.340 -0.008 0.000 0.210 360 L C 2.387 179.287 176.870 0.049 0.000 1.076 360 L CA 1.813 56.646 54.840 -0.011 0.000 0.749 360 L CB -0.656 41.426 42.059 0.039 0.000 0.893 360 L HN 0.484 nan 8.230 nan 0.000 0.432 361 E N 0.135 120.337 120.200 0.003 0.000 2.072 361 E HA -0.248 4.098 4.350 -0.008 0.000 0.190 361 E C 2.143 178.701 176.600 -0.071 0.000 0.982 361 E CA 0.819 57.192 56.400 -0.045 0.000 0.803 361 E CB 0.154 29.838 29.700 -0.026 0.000 0.755 361 E HN 0.224 nan 8.360 nan 0.000 0.453 362 K N 0.222 120.583 120.400 -0.065 0.000 2.362 362 K HA -0.130 4.185 4.320 -0.008 0.000 0.200 362 K C 1.955 178.507 176.600 -0.081 0.000 1.046 362 K CA 0.383 56.621 56.287 -0.081 0.000 0.952 362 K CB 0.077 32.517 32.500 -0.100 0.000 0.753 362 K HN 0.095 nan 8.250 nan 0.000 0.466 363 L N 0.578 121.770 121.223 -0.052 0.000 2.068 363 L HA 0.102 4.437 4.340 -0.008 0.000 0.204 363 L C 1.761 178.653 176.870 0.037 0.000 1.076 363 L CA 1.714 56.558 54.840 0.007 0.000 0.753 363 L CB -0.665 41.439 42.059 0.075 0.000 0.910 363 L HN 0.094 nan 8.230 nan 0.000 0.439 364 A N -0.976 121.796 122.820 -0.080 0.000 2.247 364 A HA -0.082 4.234 4.320 -0.008 0.000 0.205 364 A C 2.005 179.489 177.584 -0.168 0.000 1.261 364 A CA 1.275 53.121 52.037 -0.319 0.000 0.853 364 A CB -0.705 17.748 19.000 -0.911 0.000 0.793 364 A HN 0.579 nan 8.150 nan 0.000 0.487 365 K N -1.880 118.467 120.400 -0.088 0.000 2.574 365 K HA 0.054 4.369 4.320 -0.008 0.000 0.215 365 K C -0.036 176.538 176.600 -0.045 0.000 1.485 365 K CA 0.481 56.728 56.287 -0.067 0.000 1.006 365 K CB 0.537 32.994 32.500 -0.071 0.000 1.254 365 K HN 0.167 nan 8.250 nan 0.000 0.580 366 D N 0.715 121.089 120.400 -0.044 0.000 2.355 366 D HA 0.034 4.669 4.640 -0.008 0.000 0.206 366 D C -0.559 175.728 176.300 -0.021 0.000 1.010 366 D CA 0.748 54.722 54.000 -0.043 0.000 0.875 366 D CB 0.648 41.404 40.800 -0.074 0.000 0.966 366 D HN 0.166 nan 8.370 nan 0.000 0.512 367 D N -0.920 119.481 120.400 0.002 0.000 2.474 367 D HA 0.318 4.954 4.640 -0.008 0.000 0.234 367 D C 0.472 176.816 176.300 0.073 0.000 1.323 367 D CA -0.228 53.790 54.000 0.029 0.000 0.915 367 D CB 0.595 41.410 40.800 0.024 0.000 1.487 367 D HN -0.101 nan 8.370 nan 0.000 0.524 368 A N 2.509 125.370 122.820 0.068 0.000 2.131 368 A HA -0.173 4.143 4.320 -0.008 0.000 0.220 368 A C 1.660 179.338 177.584 0.156 0.000 1.158 368 A CA 1.325 53.427 52.037 0.107 0.000 0.665 368 A CB -0.202 18.834 19.000 0.060 0.000 0.795 368 A HN 0.645 nan 8.150 nan 0.000 0.460 369 E N -0.191 120.080 120.200 0.119 0.000 2.076 369 E HA -0.124 4.222 4.350 -0.008 0.000 0.190 369 E C 1.895 178.576 176.600 0.136 0.000 0.979 369 E CA 1.124 57.592 56.400 0.114 0.000 0.807 369 E CB -0.143 29.605 29.700 0.081 0.000 0.761 369 E HN 0.574 nan 8.360 nan 0.000 0.454 370 K N 0.173 120.655 120.400 0.136 0.000 2.148 370 K HA -0.150 4.166 4.320 -0.008 0.000 0.204 370 K C 1.978 178.701 176.600 0.205 0.000 1.050 370 K CA 0.953 57.325 56.287 0.141 0.000 0.942 370 K CB -0.134 32.431 32.500 0.108 0.000 0.724 370 K HN 0.128 nan 8.250 nan 0.000 0.446 371 Y N 1.820 122.215 120.300 0.158 0.000 2.200 371 Y HA -0.272 4.274 4.550 -0.007 0.000 0.290 371 Y C 2.580 178.680 175.900 0.333 0.000 1.137 371 Y CA 1.624 59.878 58.100 0.257 0.000 1.163 371 Y CB -0.035 38.527 38.460 0.169 0.000 0.988 371 Y HN 0.030 nan 8.280 nan 0.000 0.518 372 Q N -0.087 119.894 119.800 0.303 0.000 2.050 372 Q HA -0.159 4.177 4.340 -0.008 0.000 0.202 372 Q C 2.071 178.145 176.000 0.123 0.000 0.980 372 Q CA 2.854 58.796 55.803 0.232 0.000 0.840 372 Q CB -0.713 28.131 28.738 0.176 0.000 0.898 372 Q HN 0.447 nan 8.270 nan 0.000 0.424 373 T N 0.586 115.198 114.554 0.098 0.000 2.720 373 T HA -0.172 4.173 4.350 -0.008 0.000 0.268 373 T C 1.348 176.035 174.700 -0.022 0.000 1.037 373 T CA 1.410 63.532 62.100 0.035 0.000 1.144 373 T CB -0.600 68.308 68.868 0.068 0.000 0.864 373 T HN 0.447 nan 8.240 nan 0.000 0.444 374 F N 0.800 120.701 119.950 -0.081 0.000 2.146 374 F HA -0.021 4.502 4.527 -0.008 0.000 0.298 374 F C 2.253 177.946 175.800 -0.177 0.000 1.096 374 F CA 0.793 58.728 58.000 -0.107 0.000 1.275 374 F CB -0.501 38.371 39.000 -0.214 0.000 1.008 374 F HN 0.260 nan 8.300 nan 0.000 0.480 375 W N 1.847 122.698 121.300 -0.748 0.000 2.358 375 W HA -0.222 4.433 4.660 -0.007 0.000 0.303 375 W C 2.086 178.294 176.519 -0.520 0.000 1.208 375 W CA 2.074 58.986 57.345 -0.721 0.000 1.274 375 W CB -0.437 28.838 29.460 -0.309 0.000 1.138 375 W HN 0.236 nan 8.180 nan 0.000 0.515 376 Q N -0.143 119.394 119.800 -0.439 0.000 2.084 376 Q HA -0.257 4.078 4.340 -0.008 0.000 0.202 376 Q C 2.277 177.936 176.000 -0.568 0.000 0.978 376 Q CA 1.317 56.865 55.803 -0.424 0.000 0.844 376 Q CB -0.415 28.199 28.738 -0.208 0.000 0.898 376 Q HN 0.269 nan 8.270 nan 0.000 0.426 377 Q N 0.057 119.458 119.800 -0.666 0.000 1.941 377 Q HA -0.071 4.265 4.340 -0.008 0.000 0.201 377 Q C 1.794 177.163 176.000 -1.051 0.000 0.982 377 Q CA 1.532 56.792 55.803 -0.905 0.000 0.839 377 Q CB -0.197 27.814 28.738 -1.212 0.000 0.904 377 Q HN 0.432 nan 8.270 nan 0.000 0.427 378 F N -0.667 118.762 119.950 -0.868 0.000 2.695 378 F HA 0.317 4.839 4.527 -0.008 0.000 0.303 378 F C 1.963 177.212 175.800 -0.918 0.000 1.091 378 F CA 0.110 57.591 58.000 -0.865 0.000 1.300 378 F CB -0.616 37.662 39.000 -1.203 0.000 1.071 378 F HN 0.093 nan 8.300 nan 0.000 0.578 379 G N 1.695 109.755 108.800 -1.233 0.000 2.681 379 G HA2 -0.368 3.588 3.960 -0.008 0.000 0.220 379 G HA3 -0.368 3.588 3.960 -0.008 0.000 0.220 379 G C 1.689 176.067 174.900 -0.870 0.000 1.210 379 G CA 1.448 45.465 45.100 -1.804 0.000 0.783 379 G HN 0.342 nan 8.290 nan 0.000 0.609 380 L N 0.579 121.445 121.223 -0.595 0.000 2.211 380 L HA -0.140 4.196 4.340 -0.008 0.000 0.216 380 L C 2.655 179.583 176.870 0.097 0.000 1.092 380 L CA 1.677 56.431 54.840 -0.143 0.000 0.767 380 L CB -0.048 41.999 42.059 -0.021 0.000 0.894 380 L HN 0.162 nan 8.230 nan 0.000 0.437 381 V N -2.101 117.866 119.914 0.087 0.000 3.307 381 V HA -0.023 4.092 4.120 -0.008 0.000 0.253 381 V C 1.885 178.158 176.094 0.298 0.000 1.149 381 V CA 0.673 63.089 62.300 0.193 0.000 1.112 381 V CB -0.044 31.886 31.823 0.178 0.000 0.777 381 V HN 0.353 nan 8.190 nan 0.000 0.464 382 L N 0.013 121.414 121.223 0.296 0.000 2.478 382 L HA 0.113 4.449 4.340 -0.008 0.000 0.223 382 L C 2.088 179.165 176.870 0.346 0.000 1.140 382 L CA 1.652 56.776 54.840 0.473 0.000 0.842 382 L CB -0.603 41.797 42.059 0.568 0.000 0.953 382 L HN 0.147 nan 8.230 nan 0.000 0.452 383 K N -0.286 120.264 120.400 0.251 0.000 2.062 383 K HA -0.074 4.241 4.320 -0.008 0.000 0.205 383 K C 1.521 178.208 176.600 0.144 0.000 1.051 383 K CA 1.263 57.677 56.287 0.213 0.000 0.941 383 K CB 0.010 32.634 32.500 0.206 0.000 0.719 383 K HN 0.406 nan 8.250 nan 0.000 0.440 384 E N 0.070 120.386 120.200 0.194 0.000 2.510 384 E HA -0.104 4.241 4.350 -0.008 0.000 0.202 384 E C 1.547 178.184 176.600 0.062 0.000 1.072 384 E CA 0.201 56.724 56.400 0.206 0.000 0.883 384 E CB 0.030 29.883 29.700 0.256 0.000 0.818 384 E HN 0.391 nan 8.360 nan 0.000 0.548 385 G N 2.652 111.427 108.800 -0.041 0.000 2.496 385 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.214 385 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.214 385 G C -0.628 173.983 174.900 -0.482 0.000 1.234 385 G CA 0.141 44.972 45.100 -0.447 0.000 0.807 385 G HN 0.208 nan 8.290 nan 0.000 0.543 386 P HA -0.061 nan 4.420 nan 0.000 0.227 386 P C 1.226 178.353 177.300 -0.288 0.000 1.145 386 P CA 1.570 64.527 63.100 -0.238 0.000 0.769 386 P CB -0.082 31.544 31.700 -0.123 0.000 0.769 387 A N -0.674 121.824 122.820 -0.537 0.000 2.251 387 A HA 0.020 4.336 4.320 -0.008 0.000 0.209 387 A C 1.948 179.249 177.584 -0.471 0.000 1.187 387 A CA 0.624 52.022 52.037 -1.065 0.000 0.823 387 A CB -0.611 17.499 19.000 -1.485 0.000 0.846 387 A HN 0.257 nan 8.150 nan 0.000 0.486 388 E N -1.379 118.701 120.200 -0.200 0.000 2.614 388 E HA -0.005 4.340 4.350 -0.008 0.000 0.201 388 E C -0.751 175.866 176.600 0.027 0.000 0.889 388 E CA -0.092 56.300 56.400 -0.015 0.000 1.564 388 E CB 0.504 30.225 29.700 0.034 0.000 1.623 388 E HN 0.275 nan 8.360 nan 0.000 0.898 389 D N 0.740 121.078 120.400 -0.103 0.000 2.479 389 D HA 0.073 4.708 4.640 -0.008 0.000 0.247 389 D C 0.660 176.879 176.300 -0.135 0.000 1.119 389 D CA -0.493 53.415 54.000 -0.153 0.000 0.922 389 D CB 0.208 40.908 40.800 -0.167 0.000 1.014 389 D HN 0.205 nan 8.370 nan 0.000 0.510 390 F N 1.903 121.845 119.950 -0.014 0.000 2.367 390 F HA 0.184 4.707 4.527 -0.008 0.000 0.298 390 F C 1.928 177.731 175.800 0.006 0.000 1.094 390 F CA 0.354 58.354 58.000 0.000 0.000 1.409 390 F CB -0.597 38.416 39.000 0.021 0.000 1.064 390 F HN 0.265 nan 8.300 nan 0.000 0.528 391 A N 0.582 123.014 122.820 -0.646 0.000 2.172 391 A HA -0.063 4.252 4.320 -0.008 0.000 0.216 391 A C 1.439 178.943 177.584 -0.133 0.000 1.154 391 A CA 1.333 53.157 52.037 -0.356 0.000 0.701 391 A CB -0.693 18.009 19.000 -0.496 0.000 0.789 391 A HN 0.563 nan 8.150 nan 0.000 0.465 392 N N -1.163 117.473 118.700 -0.107 0.000 2.241 392 N HA 0.019 4.754 4.740 -0.008 0.000 0.238 392 N C 1.096 176.600 175.510 -0.009 0.000 1.244 392 N CA 0.175 53.206 53.050 -0.032 0.000 0.880 392 N CB 0.306 38.795 38.487 0.004 0.000 1.179 392 N HN 0.717 nan 8.380 nan 0.000 0.513 393 Q N 1.217 121.016 119.800 -0.001 0.000 2.376 393 Q HA -0.203 4.132 4.340 -0.008 0.000 0.211 393 Q C 1.333 177.359 176.000 0.043 0.000 0.986 393 Q CA 1.534 57.353 55.803 0.026 0.000 0.886 393 Q CB 0.287 29.062 28.738 0.061 0.000 0.927 393 Q HN 0.306 nan 8.270 nan 0.000 0.457 394 E N -0.221 119.992 120.200 0.022 0.000 2.005 394 E HA -0.125 4.221 4.350 -0.008 0.000 0.191 394 E C 1.816 178.427 176.600 0.018 0.000 0.987 394 E CA 1.384 57.782 56.400 -0.003 0.000 0.814 394 E CB -0.304 29.382 29.700 -0.023 0.000 0.772 394 E HN 0.435 nan 8.360 nan 0.000 0.453 395 A N 0.845 123.683 122.820 0.030 0.000 1.908 395 A HA -0.201 4.115 4.320 -0.008 0.000 0.218 395 A C 2.269 179.917 177.584 0.108 0.000 1.181 395 A CA 1.527 53.599 52.037 0.057 0.000 0.627 395 A CB -0.889 18.146 19.000 0.058 0.000 0.818 395 A HN 0.363 nan 8.150 nan 0.000 0.445 396 I N -0.352 120.284 120.570 0.109 0.000 2.052 396 I HA -0.380 3.786 4.170 -0.008 0.000 0.235 396 I C 3.052 179.278 176.117 0.182 0.000 1.046 396 I CA 1.512 62.896 61.300 0.140 0.000 1.308 396 I CB -0.659 37.365 38.000 0.041 0.000 1.031 396 I HN 0.395 nan 8.210 nan 0.000 0.395 397 A N 0.419 123.357 122.820 0.196 0.000 1.927 397 A HA -0.308 4.007 4.320 -0.008 0.000 0.220 397 A C 2.317 180.129 177.584 0.380 0.000 1.185 397 A CA 2.186 54.417 52.037 0.324 0.000 0.639 397 A CB -0.723 18.544 19.000 0.446 0.000 0.820 397 A HN 0.439 nan 8.150 nan 0.000 0.451 398 K N -0.716 119.865 120.400 0.302 0.000 2.442 398 K HA -0.028 4.287 4.320 -0.008 0.000 0.198 398 K C 1.381 178.065 176.600 0.140 0.000 1.044 398 K CA 0.788 57.240 56.287 0.275 0.000 0.948 398 K CB -0.214 32.356 32.500 0.116 0.000 0.762 398 K HN 0.579 nan 8.250 nan 0.000 0.472 399 L N 0.394 121.704 121.223 0.145 0.000 2.327 399 L HA 0.091 4.426 4.340 -0.008 0.000 0.192 399 L C 0.296 177.192 176.870 0.042 0.000 1.158 399 L CA -0.431 54.489 54.840 0.134 0.000 0.813 399 L CB -0.620 41.635 42.059 0.326 0.000 1.021 399 L HN 0.034 nan 8.230 nan 0.000 0.481 400 L N 0.767 121.999 121.223 0.015 0.000 2.640 400 L HA -0.040 4.296 4.340 -0.008 0.000 0.300 400 L C -0.120 176.177 176.870 -0.954 0.000 1.259 400 L CA 0.947 55.472 54.840 -0.525 0.000 0.879 400 L CB -0.540 41.421 42.059 -0.164 0.000 1.125 400 L HN 0.167 nan 8.230 nan 0.000 0.507 401 R N 1.734 121.126 120.500 -1.847 0.000 2.888 401 R HA 0.876 5.211 4.340 -0.008 0.000 0.266 401 R C -1.122 174.354 176.300 -1.373 0.000 1.020 401 R CA -0.680 54.602 56.100 -1.363 0.000 0.963 401 R CB 1.738 31.458 30.300 -0.966 0.000 1.197 401 R HN 0.573 nan 8.270 nan 0.000 0.481 402 F N -0.659 119.180 119.950 -0.186 0.000 2.692 402 F HA 0.680 5.203 4.527 -0.007 0.000 0.320 402 F C -0.324 175.477 175.800 0.001 0.000 1.123 402 F CA -1.437 56.549 58.000 -0.023 0.000 0.961 402 F CB 1.386 40.376 39.000 -0.017 0.000 1.383 402 F HN 0.459 nan 8.300 nan 0.000 0.483 403 A N 0.873 123.853 122.820 0.267 0.000 2.301 403 A HA 0.653 4.968 4.320 -0.008 0.000 0.298 403 A C -0.061 177.654 177.584 0.218 0.000 1.185 403 A CA -0.183 51.965 52.037 0.185 0.000 0.830 403 A CB 1.056 20.141 19.000 0.142 0.000 1.112 403 A HN 0.706 nan 8.150 nan 0.000 0.508 404 S N 0.403 116.219 115.700 0.193 0.000 2.505 404 S HA 0.514 4.980 4.470 -0.008 0.000 0.273 404 S C 1.092 175.820 174.600 0.213 0.000 1.123 404 S CA 0.536 58.844 58.200 0.180 0.000 1.006 404 S CB 0.740 64.047 63.200 0.179 0.000 1.243 404 S HN 0.697 nan 8.310 nan 0.000 0.498 405 T N 0.136 114.814 114.554 0.207 0.000 2.975 405 T HA 0.172 4.517 4.350 -0.008 0.000 0.257 405 T C 1.005 175.821 174.700 0.194 0.000 1.003 405 T CA -0.129 62.078 62.100 0.178 0.000 0.932 405 T CB -0.120 68.835 68.868 0.146 0.000 1.087 405 T HN 0.645 nan 8.240 nan 0.000 0.512 406 H N 1.065 120.204 119.070 0.115 0.000 2.553 406 H HA 0.257 4.809 4.556 -0.008 0.000 0.265 406 H C -0.200 175.181 175.328 0.089 0.000 0.964 406 H CA 0.728 56.833 56.048 0.095 0.000 1.156 406 H CB 0.411 30.232 29.762 0.098 0.000 1.411 406 H HN 0.111 nan 8.280 nan 0.000 0.558 407 T N 1.425 116.107 114.554 0.214 0.000 2.867 407 T HA 0.108 4.453 4.350 -0.008 0.000 0.282 407 T C 0.328 175.102 174.700 0.123 0.000 1.000 407 T CA -0.622 61.571 62.100 0.155 0.000 1.042 407 T CB 1.337 70.303 68.868 0.164 0.000 0.973 407 T HN 0.203 nan 8.240 nan 0.000 0.465 408 D N 1.843 122.287 120.400 0.074 0.000 2.370 408 D HA 0.243 4.878 4.640 -0.008 0.000 0.230 408 D C 0.029 176.373 176.300 0.073 0.000 1.143 408 D CA 0.234 54.282 54.000 0.081 0.000 0.834 408 D CB 0.397 41.222 40.800 0.041 0.000 0.944 408 D HN 0.255 nan 8.370 nan 0.000 0.504 409 S N -1.186 114.523 115.700 0.014 0.000 2.625 409 S HA 0.146 4.611 4.470 -0.008 0.000 0.271 409 S C 0.708 174.891 174.600 -0.695 0.000 1.161 409 S CA -0.622 57.459 58.200 -0.199 0.000 0.820 409 S CB 2.008 65.136 63.200 -0.121 0.000 1.137 409 S HN -0.045 nan 8.310 nan 0.000 0.470 410 S N 0.629 115.747 115.700 -0.970 0.000 2.522 410 S HA 0.196 4.661 4.470 -0.008 0.000 0.227 410 S C 0.789 175.154 174.600 -0.392 0.000 0.986 410 S CA 0.402 57.933 58.200 -1.115 0.000 0.929 410 S CB -0.499 62.331 63.200 -0.616 0.000 0.769 410 S HN 0.899 nan 8.310 nan 0.000 0.529 411 A N 1.579 124.248 122.820 -0.252 0.000 2.545 411 A HA 0.180 4.496 4.320 -0.008 0.000 0.253 411 A C 0.231 177.804 177.584 -0.018 0.000 1.074 411 A CA 0.022 52.008 52.037 -0.084 0.000 0.760 411 A CB -0.122 18.849 19.000 -0.047 0.000 1.005 411 A HN 0.646 nan 8.150 nan 0.000 0.506 412 Q N 2.736 122.573 119.800 0.060 0.000 2.837 412 Q HA 0.120 4.456 4.340 -0.008 0.000 0.235 412 Q C 0.615 176.634 176.000 0.032 0.000 1.348 412 Q CA -0.010 55.847 55.803 0.089 0.000 0.990 412 Q CB 0.067 28.958 28.738 0.255 0.000 1.570 412 Q HN 0.866 nan 8.270 nan 0.000 0.575 413 T N -0.814 113.758 114.554 0.030 0.000 3.010 413 T HA 0.024 4.370 4.350 -0.008 0.000 0.252 413 T C 0.808 175.513 174.700 0.008 0.000 1.047 413 T CA 0.146 62.265 62.100 0.032 0.000 1.140 413 T CB 0.455 69.358 68.868 0.059 0.000 0.885 413 T HN 0.205 nan 8.240 nan 0.000 0.464 414 V N 3.808 123.737 119.914 0.023 0.000 2.555 414 V HA 0.344 4.459 4.120 -0.008 0.000 0.286 414 V C 0.527 176.616 176.094 -0.009 0.000 1.044 414 V CA -0.744 61.572 62.300 0.027 0.000 1.026 414 V CB 0.794 32.661 31.823 0.075 0.000 0.981 414 V HN 0.499 nan 8.190 nan 0.000 0.480 415 S N 4.630 120.316 115.700 -0.023 0.000 2.690 415 S HA 0.555 5.021 4.470 -0.008 0.000 0.291 415 S C 0.650 175.234 174.600 -0.026 0.000 1.138 415 S CA -0.852 57.318 58.200 -0.049 0.000 1.013 415 S CB 1.447 64.605 63.200 -0.070 0.000 1.053 415 S HN 0.495 nan 8.310 nan 0.000 0.539 416 L N 0.481 121.653 121.223 -0.084 0.000 2.376 416 L HA 0.057 4.393 4.340 -0.008 0.000 0.219 416 L C 2.642 179.248 176.870 -0.440 0.000 1.133 416 L CA 1.041 55.627 54.840 -0.424 0.000 0.816 416 L CB -0.277 41.251 42.059 -0.885 0.000 0.933 416 L HN 0.877 nan 8.230 nan 0.000 0.449 417 E N -0.133 120.059 120.200 -0.014 0.000 2.435 417 E HA -0.133 4.212 4.350 -0.008 0.000 0.195 417 E C 0.415 177.060 176.600 0.075 0.000 1.029 417 E CA 0.524 57.043 56.400 0.198 0.000 0.865 417 E CB 0.392 30.230 29.700 0.230 0.000 0.833 417 E HN 0.480 nan 8.360 nan 0.000 0.510 418 D N -0.536 119.878 120.400 0.023 0.000 2.395 418 D HA -0.038 4.597 4.640 -0.008 0.000 0.213 418 D C 0.720 177.019 176.300 -0.002 0.000 1.110 418 D CA -0.053 53.947 54.000 0.001 0.000 0.835 418 D CB 0.202 40.994 40.800 -0.013 0.000 0.965 418 D HN 0.237 nan 8.370 nan 0.000 0.505 419 Y N 0.789 121.012 120.300 -0.128 0.000 2.500 419 Y HA 0.072 4.618 4.550 -0.007 0.000 0.270 419 Y C 1.531 177.356 175.900 -0.126 0.000 1.134 419 Y CA 0.527 58.540 58.100 -0.144 0.000 1.293 419 Y CB 0.343 38.689 38.460 -0.189 0.000 1.063 419 Y HN -0.240 nan 8.280 nan 0.000 0.534 420 V N -1.211 118.625 119.914 -0.130 0.000 3.431 420 V HA -0.046 4.069 4.120 -0.008 0.000 0.253 420 V C 1.861 177.890 176.094 -0.108 0.000 1.184 420 V CA 1.461 63.680 62.300 -0.136 0.000 1.104 420 V CB 0.168 32.002 31.823 0.018 0.000 0.799 420 V HN 0.281 nan 8.190 nan 0.000 0.462 421 S N -0.007 115.647 115.700 -0.078 0.000 2.470 421 S HA 0.023 4.489 4.470 -0.008 0.000 0.225 421 S C 1.567 176.111 174.600 -0.093 0.000 1.006 421 S CA 0.441 58.603 58.200 -0.063 0.000 0.934 421 S CB -0.063 63.114 63.200 -0.038 0.000 0.778 421 S HN 0.515 nan 8.310 nan 0.000 0.517 422 R N 0.779 121.192 120.500 -0.144 0.000 2.903 422 R HA 0.451 4.786 4.340 -0.008 0.000 0.363 422 R C -0.761 175.382 176.300 -0.260 0.000 1.161 422 R CA -0.060 55.939 56.100 -0.168 0.000 1.109 422 R CB 0.091 30.281 30.300 -0.183 0.000 1.399 422 R HN 0.252 nan 8.270 nan 0.000 0.587 423 M N 2.043 121.491 119.600 -0.254 0.000 2.395 423 M HA 0.400 4.875 4.480 -0.008 0.000 0.307 423 M C -1.271 174.929 176.300 -0.166 0.000 1.091 423 M CA -0.638 54.480 55.300 -0.303 0.000 0.919 423 M CB 1.849 34.228 32.600 -0.368 0.000 1.662 423 M HN 0.083 nan 8.290 nan 0.000 0.440 424 K N 1.976 122.299 120.400 -0.129 0.000 2.312 424 K HA 0.479 4.795 4.320 -0.008 0.000 0.236 424 K C -0.611 175.954 176.600 -0.059 0.000 1.079 424 K CA -0.927 55.314 56.287 -0.077 0.000 0.900 424 K CB 0.832 33.301 32.500 -0.052 0.000 1.297 424 K HN 0.580 nan 8.250 nan 0.000 0.498 425 E N 0.384 120.559 120.200 -0.040 0.000 3.004 425 E HA -0.055 4.290 4.350 -0.008 0.000 0.228 425 E C 0.631 177.218 176.600 -0.022 0.000 1.416 425 E CA 0.131 56.513 56.400 -0.030 0.000 1.352 425 E CB -0.547 29.139 29.700 -0.022 0.000 1.283 425 E HN 0.759 nan 8.360 nan 0.000 0.429 426 G N 0.626 109.412 108.800 -0.024 0.000 2.763 426 G HA2 0.027 3.982 3.960 -0.008 0.000 0.205 426 G HA3 0.027 3.982 3.960 -0.008 0.000 0.205 426 G C 0.450 175.348 174.900 -0.003 0.000 1.137 426 G CA 0.503 45.599 45.100 -0.006 0.000 0.839 426 G HN 0.386 nan 8.290 nan 0.000 0.596 427 Q N -0.957 118.831 119.800 -0.020 0.000 3.041 427 Q HA 0.142 4.477 4.340 -0.008 0.000 0.331 427 Q C -1.775 174.188 176.000 -0.062 0.000 0.822 427 Q CA -0.820 54.969 55.803 -0.024 0.000 0.881 427 Q CB 0.030 28.775 28.738 0.011 0.000 1.442 427 Q HN 0.232 nan 8.270 nan 0.000 0.483 428 E N 1.589 121.750 120.200 -0.066 0.000 1.932 428 E HA 0.442 4.788 4.350 -0.008 0.000 0.275 428 E C -1.147 175.345 176.600 -0.179 0.000 1.159 428 E CA -0.444 55.897 56.400 -0.099 0.000 0.905 428 E CB 0.058 29.716 29.700 -0.069 0.000 1.059 428 E HN 0.451 nan 8.360 nan 0.000 0.400 429 K N 1.776 122.038 120.400 -0.230 0.000 2.551 429 K HA 0.604 4.919 4.320 -0.008 0.000 0.269 429 K C -0.968 175.484 176.600 -0.248 0.000 0.949 429 K CA -0.800 55.245 56.287 -0.403 0.000 0.849 429 K CB 1.409 33.564 32.500 -0.575 0.000 1.411 429 K HN 0.445 nan 8.250 nan 0.000 0.432 430 I N 2.031 122.393 120.570 -0.347 0.000 2.707 430 I HA 0.156 4.322 4.170 -0.008 0.000 0.264 430 I C -1.409 174.595 176.117 -0.189 0.000 1.469 430 I CA -0.568 60.653 61.300 -0.133 0.000 0.914 430 I CB 0.551 38.184 38.000 -0.612 0.000 1.419 430 I HN 0.572 nan 8.210 nan 0.000 0.527 431 Y N 3.613 123.943 120.300 0.050 0.000 2.319 431 Y HA 0.423 4.968 4.550 -0.008 0.000 0.328 431 Y C 0.311 176.200 175.900 -0.018 0.000 1.133 431 Y CA -0.355 57.743 58.100 -0.003 0.000 1.265 431 Y CB 0.907 39.361 38.460 -0.009 0.000 1.218 431 Y HN 0.444 nan 8.280 nan 0.000 0.508 432 Y N 0.395 120.774 120.300 0.132 0.000 2.659 432 Y HA 0.906 5.451 4.550 -0.007 0.000 0.333 432 Y C -1.386 174.547 175.900 0.054 0.000 1.064 432 Y CA -2.392 55.718 58.100 0.016 0.000 1.141 432 Y CB 1.262 39.699 38.460 -0.040 0.000 1.316 432 Y HN 0.384 nan 8.280 nan 0.000 0.509 433 I N 1.323 122.078 120.570 0.308 0.000 2.680 433 I HA 0.326 4.492 4.170 -0.008 0.000 0.291 433 I C -0.924 175.345 176.117 0.254 0.000 1.244 433 I CA -0.687 60.724 61.300 0.185 0.000 1.042 433 I CB 2.676 40.726 38.000 0.082 0.000 1.277 433 I HN 0.741 nan 8.210 nan 0.000 0.423 434 T N 3.507 118.196 114.554 0.226 0.000 2.936 434 T HA 0.946 5.291 4.350 -0.008 0.000 0.282 434 T C 0.065 174.832 174.700 0.112 0.000 1.003 434 T CA -0.016 62.196 62.100 0.185 0.000 1.005 434 T CB 2.071 71.061 68.868 0.203 0.000 1.097 434 T HN 0.920 nan 8.240 nan 0.000 0.532 435 A N 0.607 123.484 122.820 0.094 0.000 3.416 435 A HA 0.429 4.745 4.320 -0.008 0.000 0.251 435 A C -0.693 176.926 177.584 0.058 0.000 0.996 435 A CA -0.105 51.968 52.037 0.061 0.000 0.543 435 A CB -0.540 18.485 19.000 0.041 0.000 1.711 435 A HN 0.722 nan 8.150 nan 0.000 0.848 436 D N -0.289 120.136 120.400 0.042 0.000 2.871 436 D HA 0.536 5.171 4.640 -0.008 0.000 0.223 436 D C 1.072 177.404 176.300 0.054 0.000 1.225 436 D CA 0.918 54.941 54.000 0.038 0.000 1.188 436 D CB 0.783 41.595 40.800 0.020 0.000 1.105 436 D HN 0.723 nan 8.370 nan 0.000 0.444 437 S N -1.546 114.182 115.700 0.046 0.000 2.589 437 S HA -0.113 4.352 4.470 -0.008 0.000 0.256 437 S C 0.993 175.665 174.600 0.120 0.000 1.383 437 S CA 0.001 58.246 58.200 0.076 0.000 0.983 437 S CB -0.225 63.009 63.200 0.056 0.000 0.908 437 S HN 0.404 nan 8.310 nan 0.000 0.572 438 Y N 2.120 122.435 120.300 0.024 0.000 2.403 438 Y HA -0.020 4.525 4.550 -0.008 0.000 0.291 438 Y C 1.836 177.752 175.900 0.027 0.000 1.143 438 Y CA 1.302 59.423 58.100 0.035 0.000 1.257 438 Y CB -0.995 37.486 38.460 0.035 0.000 0.984 438 Y HN 0.684 nan 8.280 nan 0.000 0.550 439 A N 1.166 124.007 122.820 0.035 0.000 1.881 439 A HA 0.106 4.422 4.320 -0.008 0.000 0.208 439 A C 1.727 179.267 177.584 -0.074 0.000 1.264 439 A CA 0.902 52.921 52.037 -0.030 0.000 0.629 439 A CB -1.602 17.405 19.000 0.012 0.000 0.906 439 A HN 0.510 nan 8.150 nan 0.000 0.476 440 A N -1.264 121.535 122.820 -0.035 0.000 3.092 440 A HA 0.484 4.799 4.320 -0.008 0.000 0.278 440 A C 0.749 178.309 177.584 -0.040 0.000 1.956 440 A CA 1.133 53.148 52.037 -0.036 0.000 1.501 440 A CB -1.257 17.733 19.000 -0.017 0.000 0.977 440 A HN 1.799 nan 8.150 nan 0.000 0.607 441 A N 0.863 123.636 122.820 -0.079 0.000 1.475 441 A HA 0.152 4.468 4.320 -0.008 0.000 0.201 441 A C 1.491 179.002 177.584 -0.122 0.000 1.981 441 A CA 0.588 52.583 52.037 -0.071 0.000 1.612 441 A CB -0.415 18.562 19.000 -0.037 0.000 1.532 441 A HN 0.459 nan 8.150 nan 0.000 0.294 442 K N 0.969 121.223 120.400 -0.243 0.000 2.362 442 K HA 0.052 4.368 4.320 -0.008 0.000 0.200 442 K C 0.516 177.027 176.600 -0.148 0.000 1.046 442 K CA 1.609 57.737 56.287 -0.264 0.000 0.952 442 K CB -0.045 32.146 32.500 -0.516 0.000 0.753 442 K HN 0.402 nan 8.250 nan 0.000 0.466 443 S N 0.081 115.707 115.700 -0.122 0.000 2.575 443 S HA 0.176 4.642 4.470 -0.008 0.000 0.237 443 S C -0.422 174.138 174.600 -0.066 0.000 0.975 443 S CA -0.611 57.540 58.200 -0.082 0.000 0.960 443 S CB 0.945 64.101 63.200 -0.072 0.000 0.822 443 S HN 0.057 nan 8.310 nan 0.000 0.472 444 S N 2.642 118.303 115.700 -0.065 0.000 2.638 444 S HA 0.573 5.039 4.470 -0.008 0.000 0.298 444 S C -2.369 172.192 174.600 -0.065 0.000 1.111 444 S CA -1.180 56.984 58.200 -0.060 0.000 1.027 444 S CB 0.495 63.667 63.200 -0.047 0.000 1.064 444 S HN 0.074 nan 8.310 nan 0.000 0.525 445 P HA -0.158 nan 4.420 nan 0.000 0.274 445 P C 0.035 177.277 177.300 -0.097 0.000 1.177 445 P CA 0.792 63.793 63.100 -0.164 0.000 0.766 445 P CB 0.008 31.593 31.700 -0.191 0.000 0.771 446 H N -1.223 117.813 119.070 -0.056 0.000 2.650 446 H HA -0.200 4.352 4.556 -0.008 0.000 0.317 446 H C 1.149 176.421 175.328 -0.094 0.000 1.037 446 H CA 0.951 56.954 56.048 -0.075 0.000 1.152 446 H CB -1.272 28.439 29.762 -0.086 0.000 1.395 446 H HN 0.375 nan 8.280 nan 0.000 0.388 447 L N -0.800 120.430 121.223 0.012 0.000 2.609 447 L HA 0.031 4.367 4.340 -0.008 0.000 0.230 447 L C 1.986 178.849 176.870 -0.012 0.000 1.087 447 L CA 0.292 55.123 54.840 -0.015 0.000 0.874 447 L CB 0.215 42.263 42.059 -0.017 0.000 1.114 447 L HN 0.150 nan 8.230 nan 0.000 0.488 448 E N 0.396 120.592 120.200 -0.007 0.000 2.031 448 E HA -0.282 4.063 4.350 -0.008 0.000 0.193 448 E C 2.070 178.670 176.600 -0.001 0.000 0.994 448 E CA 1.533 57.929 56.400 -0.006 0.000 0.800 448 E CB -0.079 29.614 29.700 -0.012 0.000 0.752 448 E HN 0.460 nan 8.360 nan 0.000 0.447 449 L N 1.043 122.270 121.223 0.006 0.000 2.027 449 L HA -0.152 4.184 4.340 -0.008 0.000 0.206 449 L C 2.385 179.239 176.870 -0.025 0.000 1.074 449 L CA 0.874 55.711 54.840 -0.005 0.000 0.745 449 L CB -0.094 41.964 42.059 -0.003 0.000 0.898 449 L HN 0.158 nan 8.230 nan 0.000 0.433 450 L N -0.215 120.977 121.223 -0.053 0.000 2.187 450 L HA -0.261 4.074 4.340 -0.008 0.000 0.213 450 L C 2.756 179.620 176.870 -0.009 0.000 1.100 450 L CA 1.281 56.080 54.840 -0.067 0.000 0.765 450 L CB -0.433 41.544 42.059 -0.136 0.000 0.904 450 L HN 0.361 nan 8.230 nan 0.000 0.437 451 R N 0.519 121.018 120.500 -0.001 0.000 2.062 451 R HA -0.177 4.158 4.340 -0.008 0.000 0.226 451 R C 2.232 178.540 176.300 0.014 0.000 1.125 451 R CA 1.055 57.165 56.100 0.017 0.000 0.966 451 R CB -0.045 30.263 30.300 0.014 0.000 0.861 451 R HN -0.072 nan 8.270 nan 0.000 0.433 452 K N 1.128 121.531 120.400 0.005 0.000 2.520 452 K HA -0.109 4.206 4.320 -0.008 0.000 0.197 452 K C 1.003 177.607 176.600 0.006 0.000 1.044 452 K CA 1.464 57.753 56.287 0.005 0.000 0.938 452 K CB 0.106 32.607 32.500 0.001 0.000 0.767 452 K HN 0.196 nan 8.250 nan 0.000 0.481 453 K N -1.869 118.536 120.400 0.008 0.000 2.360 453 K HA 0.157 4.472 4.320 -0.008 0.000 0.196 453 K C 0.475 177.087 176.600 0.019 0.000 1.049 453 K CA 0.578 56.871 56.287 0.011 0.000 1.049 453 K CB 0.721 33.227 32.500 0.010 0.000 0.881 453 K HN 0.278 nan 8.250 nan 0.000 0.542 454 G N 2.339 111.155 108.800 0.026 0.000 2.132 454 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.228 454 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.228 454 G C 0.047 174.976 174.900 0.047 0.000 1.000 454 G CA -0.128 44.993 45.100 0.036 0.000 0.693 454 G HN 0.184 nan 8.290 nan 0.000 0.515 455 I N 0.208 120.813 120.570 0.058 0.000 2.566 455 I HA 0.457 4.622 4.170 -0.008 0.000 0.303 455 I C 0.643 176.844 176.117 0.141 0.000 0.983 455 I CA -0.806 60.548 61.300 0.090 0.000 1.235 455 I CB 1.211 39.283 38.000 0.120 0.000 1.386 455 I HN 0.113 nan 8.210 nan 0.000 0.494 456 E N 3.356 123.686 120.200 0.217 0.000 2.250 456 E HA 0.579 4.924 4.350 -0.008 0.000 0.269 456 E C -1.320 175.483 176.600 0.338 0.000 1.018 456 E CA -0.766 55.813 56.400 0.299 0.000 0.873 456 E CB 2.267 32.219 29.700 0.420 0.000 1.134 456 E HN 0.264 nan 8.360 nan 0.000 0.403 457 V N 2.339 122.377 119.914 0.208 0.000 2.488 457 V HA 0.187 4.303 4.120 -0.008 0.000 0.293 457 V C -0.366 175.762 176.094 0.058 0.000 1.027 457 V CA -0.799 61.583 62.300 0.137 0.000 0.862 457 V CB 0.860 32.742 31.823 0.098 0.000 1.008 457 V HN 0.561 nan 8.190 nan 0.000 0.428 458 L N 5.497 126.677 121.223 -0.072 0.000 2.654 458 L HA 0.183 4.519 4.340 -0.008 0.000 0.271 458 L C -0.110 176.796 176.870 0.059 0.000 1.169 458 L CA 0.286 55.075 54.840 -0.086 0.000 0.947 458 L CB -0.065 41.783 42.059 -0.350 0.000 1.232 458 L HN 0.486 nan 8.230 nan 0.000 0.486 459 L N 5.758 127.065 121.223 0.140 0.000 2.281 459 L HA 0.400 4.736 4.340 -0.008 0.000 0.285 459 L C -0.004 177.006 176.870 0.234 0.000 1.074 459 L CA -0.252 54.699 54.840 0.185 0.000 0.817 459 L CB 0.552 42.746 42.059 0.224 0.000 1.168 459 L HN 0.480 nan 8.230 nan 0.000 0.434 460 L N 3.056 124.407 121.223 0.212 0.000 2.334 460 L HA 0.454 4.789 4.340 -0.008 0.000 0.275 460 L C 0.689 177.675 176.870 0.194 0.000 1.036 460 L CA -0.112 54.862 54.840 0.223 0.000 0.807 460 L CB 1.775 43.947 42.059 0.190 0.000 1.231 460 L HN 0.807 nan 8.230 nan 0.000 0.438 461 S N -2.189 113.622 115.700 0.186 0.000 2.800 461 S HA 0.149 4.614 4.470 -0.008 0.000 0.266 461 S C -0.089 174.573 174.600 0.103 0.000 1.029 461 S CA -0.589 57.699 58.200 0.146 0.000 1.302 461 S CB 0.284 63.594 63.200 0.183 0.000 1.212 461 S HN 0.524 nan 8.310 nan 0.000 0.683 462 D N 2.307 122.774 120.400 0.112 0.000 2.312 462 D HA 0.330 4.966 4.640 -0.008 0.000 0.252 462 D C 0.744 177.083 176.300 0.064 0.000 1.150 462 D CA -0.196 53.846 54.000 0.070 0.000 0.870 462 D CB 1.351 42.202 40.800 0.085 0.000 1.153 462 D HN 0.001 nan 8.370 nan 0.000 0.457 463 R N 2.089 122.600 120.500 0.019 0.000 2.228 463 R HA -0.174 4.162 4.340 -0.008 0.000 0.259 463 R C 1.619 177.948 176.300 0.048 0.000 1.183 463 R CA 1.238 57.343 56.100 0.009 0.000 1.002 463 R CB -0.305 29.968 30.300 -0.046 0.000 0.879 463 R HN 0.579 nan 8.270 nan 0.000 0.467 464 I N -0.972 119.652 120.570 0.090 0.000 3.526 464 I HA -0.053 4.112 4.170 -0.008 0.000 0.294 464 I C 1.201 177.452 176.117 0.222 0.000 1.229 464 I CA 0.076 61.484 61.300 0.179 0.000 1.408 464 I CB -0.164 37.973 38.000 0.229 0.000 1.127 464 I HN 0.025 nan 8.210 nan 0.000 0.439 465 D N 1.667 122.168 120.400 0.168 0.000 2.347 465 D HA -0.335 4.301 4.640 -0.008 0.000 0.189 465 D C 1.851 178.187 176.300 0.060 0.000 1.020 465 D CA 2.119 56.203 54.000 0.140 0.000 0.875 465 D CB -0.055 40.833 40.800 0.147 0.000 0.928 465 D HN 0.460 nan 8.370 nan 0.000 0.454 466 E N -0.762 119.490 120.200 0.086 0.000 2.047 466 E HA -0.178 4.167 4.350 -0.008 0.000 0.191 466 E C 2.128 178.799 176.600 0.118 0.000 0.987 466 E CA 0.855 57.287 56.400 0.053 0.000 0.799 466 E CB -0.217 29.562 29.700 0.131 0.000 0.752 466 E HN 0.339 nan 8.360 nan 0.000 0.449 467 W N 1.535 122.853 121.300 0.029 0.000 2.333 467 W HA -0.243 4.413 4.660 -0.007 0.000 0.316 467 W C 2.279 178.861 176.519 0.105 0.000 1.215 467 W CA 2.274 59.665 57.345 0.078 0.000 1.278 467 W CB -0.565 28.935 29.460 0.066 0.000 1.154 467 W HN 0.086 nan 8.180 nan 0.000 0.486 468 M N 0.048 119.673 119.600 0.043 0.000 2.202 468 M HA -0.225 4.251 4.480 -0.008 0.000 0.262 468 M C 1.889 178.098 176.300 -0.153 0.000 1.063 468 M CA 1.940 57.144 55.300 -0.159 0.000 1.097 468 M CB -0.555 32.059 32.600 0.023 0.000 1.382 468 M HN 0.188 nan 8.290 nan 0.000 0.413 469 M N 1.548 121.045 119.600 -0.172 0.000 2.086 469 M HA -0.202 4.274 4.480 -0.008 0.000 0.261 469 M C 1.701 177.847 176.300 -0.258 0.000 1.067 469 M CA 2.142 57.238 55.300 -0.341 0.000 1.116 469 M CB -1.009 31.236 32.600 -0.592 0.000 1.348 469 M HN 0.486 nan 8.290 nan 0.000 0.407 470 N N -0.350 118.260 118.700 -0.149 0.000 2.073 470 N HA -0.275 4.460 4.740 -0.008 0.000 0.199 470 N C 1.340 176.737 175.510 -0.188 0.000 1.023 470 N CA 2.414 55.378 53.050 -0.143 0.000 0.880 470 N CB -0.629 37.777 38.487 -0.135 0.000 1.052 470 N HN 0.538 nan 8.380 nan 0.000 0.449 471 Y N -1.033 119.092 120.300 -0.291 0.000 2.583 471 Y HA 0.211 4.757 4.550 -0.007 0.000 0.293 471 Y C 0.468 176.257 175.900 -0.184 0.000 1.157 471 Y CA 0.041 58.001 58.100 -0.235 0.000 1.315 471 Y CB 0.085 38.369 38.460 -0.294 0.000 1.021 471 Y HN 0.108 nan 8.280 nan 0.000 0.536 472 L N 0.254 121.415 121.223 -0.103 0.000 2.495 472 L HA 0.347 4.682 4.340 -0.008 0.000 0.248 472 L C 0.189 176.835 176.870 -0.374 0.000 1.229 472 L CA -0.123 54.620 54.840 -0.162 0.000 0.942 472 L CB 0.693 42.655 42.059 -0.162 0.000 1.242 472 L HN -0.104 nan 8.230 nan 0.000 0.484 473 T N 1.109 115.583 114.554 -0.134 0.000 3.255 473 T HA 0.453 4.799 4.350 -0.008 0.000 0.243 473 T C 0.494 175.397 174.700 0.339 0.000 1.057 473 T CA 0.258 62.368 62.100 0.017 0.000 1.121 473 T CB -0.038 68.849 68.868 0.032 0.000 1.104 473 T HN 0.783 nan 8.240 nan 0.000 0.571 474 E N 0.254 120.799 120.200 0.575 0.000 3.777 474 E HA 0.218 4.564 4.350 -0.008 0.000 0.247 474 E C -0.598 176.264 176.600 0.437 0.000 1.256 474 E CA -0.629 56.025 56.400 0.423 0.000 1.786 474 E CB 0.204 30.027 29.700 0.205 0.000 1.722 474 E HN 0.305 nan 8.360 nan 0.000 0.810 475 F N 4.475 124.639 119.950 0.357 0.000 1.988 475 F HA -0.239 4.283 4.527 -0.008 0.000 0.171 475 F C -0.619 175.202 175.800 0.034 0.000 1.000 475 F CA 0.313 58.431 58.000 0.197 0.000 0.710 475 F CB -0.615 38.510 39.000 0.207 0.000 0.904 475 F HN 0.144 nan 8.300 nan 0.000 0.754 476 D N 5.047 125.191 120.400 -0.425 0.000 5.509 476 D HA 0.031 4.666 4.640 -0.008 0.000 0.121 476 D C 1.250 177.494 176.300 -0.092 0.000 0.991 476 D CA 1.946 55.773 54.000 -0.288 0.000 0.640 476 D CB -0.169 40.368 40.800 -0.437 0.000 1.258 476 D HN 1.239 nan 8.370 nan 0.000 0.696 477 G N 3.402 112.171 108.800 -0.051 0.000 3.729 477 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.327 477 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.327 477 G C -0.058 174.834 174.900 -0.014 0.000 1.293 477 G CA 0.631 45.717 45.100 -0.023 0.000 1.011 477 G HN 0.574 nan 8.290 nan 0.000 0.673 478 K N 3.452 123.848 120.400 -0.008 0.000 2.484 478 K HA 0.317 4.633 4.320 -0.008 0.000 0.280 478 K C -2.092 174.446 176.600 -0.104 0.000 1.013 478 K CA -1.041 55.208 56.287 -0.063 0.000 1.029 478 K CB 0.750 33.196 32.500 -0.090 0.000 0.902 478 K HN 0.490 nan 8.250 nan 0.000 0.481 479 P HA 0.265 nan 4.420 nan 0.000 0.284 479 P C -0.551 176.673 177.300 -0.128 0.000 1.258 479 P CA -0.528 62.542 63.100 -0.051 0.000 0.824 479 P CB 0.659 32.356 31.700 -0.005 0.000 1.038 480 F N 0.574 120.534 119.950 0.017 0.000 2.368 480 F HA 0.466 4.989 4.527 -0.007 0.000 0.308 480 F C 1.204 177.014 175.800 0.016 0.000 1.198 480 F CA 0.737 58.748 58.000 0.019 0.000 1.130 480 F CB 0.805 39.852 39.000 0.078 0.000 1.300 480 F HN 0.332 nan 8.300 nan 0.000 0.537 481 Q N 0.160 120.159 119.800 0.332 0.000 2.849 481 Q HA 0.206 4.541 4.340 -0.008 0.000 0.267 481 Q C -1.433 174.520 176.000 -0.078 0.000 0.957 481 Q CA -0.468 55.439 55.803 0.173 0.000 0.856 481 Q CB 1.651 30.453 28.738 0.106 0.000 1.740 481 Q HN 0.682 nan 8.270 nan 0.000 0.441 482 S N 0.372 115.873 115.700 -0.332 0.000 2.671 482 S HA 0.856 5.322 4.470 -0.008 0.000 0.272 482 S C -0.507 173.913 174.600 -0.301 0.000 1.174 482 S CA -0.169 57.538 58.200 -0.822 0.000 1.004 482 S CB 1.189 64.066 63.200 -0.539 0.000 1.077 482 S HN 0.408 nan 8.310 nan 0.000 0.553 483 V N 0.000 119.739 119.914 -0.291 0.000 2.409 483 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 483 V CA 0.000 62.196 62.300 -0.174 0.000 1.235 483 V CB 0.000 31.718 31.823 -0.174 0.000 1.184 483 V HN 0.000 nan 8.190 nan 0.000 0.556