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 2r0t_1_B DATA FIRST_RESID 3 DATA SEQUENCE NYPLASSTWD DLEYKAIQSV LDSKMFTMGE YVKQYETQFA KTFGSKYAVM DATA SEQUENCE VSSGSTANLL MIAALFFTKK PRLKKGDEII VPAVSWSTTY YPLQQYGLRV DATA SEQUENCE KFVDIDINTL NIDIESLKEA VTDSTKAILT VNLLGNPNNF DEINKIIGGR DATA SEQUENCE DIILLEDNCE SMGATFNNKC AGTFGLMGTF SSFYSKHIAT MEGGCIVTDD DATA SEQUENCE EEIYHILLCI RAHGWTRNLP KKNKVTGVKS DDQFEESFKF VLPGYNVRPL DATA SEQUENCE EMSGAIGIEQ LKKLPRFISV RRKNAEYFLD KFKDHPYLDV QQETGESSWF DATA SEQUENCE GFSFIIKKDS GVIRKQLVEN LNSAGIECRP IVTGNFLKNT DVLKYFDYTV DATA SEQUENCE HNNVDNAEYL DKNGLFVGNH QIELFDEIDY LREVLK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.245 175.510 -0.442 0.000 1.280 3 N CA 0.000 52.905 53.050 -0.242 0.000 0.885 3 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 4 Y N 1.620 121.957 120.300 0.062 0.000 2.748 4 Y HA 0.364 4.908 4.550 -0.009 0.000 0.359 4 Y C -1.977 173.962 175.900 0.066 0.000 1.030 4 Y CA -1.593 56.551 58.100 0.073 0.000 1.169 4 Y CB 0.990 39.520 38.460 0.116 0.000 1.127 4 Y HN 0.338 nan 8.280 nan 0.000 0.644 5 P HA -0.048 nan 4.420 nan 0.000 0.269 5 P C 0.630 178.040 177.300 0.182 0.000 1.211 5 P CA 0.230 63.387 63.100 0.096 0.000 0.781 5 P CB 1.544 33.242 31.700 -0.003 0.000 0.877 6 L N 0.250 121.552 121.223 0.132 0.000 2.209 6 L HA 0.111 4.444 4.340 -0.010 0.000 0.207 6 L C 1.400 178.398 176.870 0.214 0.000 1.094 6 L CA 1.094 55.999 54.840 0.108 0.000 0.790 6 L CB -0.402 41.706 42.059 0.082 0.000 0.932 6 L HN 0.446 nan 8.230 nan 0.000 0.447 7 A N -0.843 122.101 122.820 0.206 0.000 2.401 7 A HA 0.682 4.996 4.320 -0.010 0.000 0.310 7 A C -0.462 177.095 177.584 -0.045 0.000 1.075 7 A CA -0.354 51.802 52.037 0.200 0.000 0.746 7 A CB 1.434 20.550 19.000 0.194 0.000 1.277 7 A HN 0.090 nan 8.150 nan 0.000 0.425 8 S N 0.222 115.772 115.700 -0.250 0.000 2.599 8 S HA 0.723 5.187 4.470 -0.010 0.000 0.294 8 S C -0.115 174.257 174.600 -0.380 0.000 1.094 8 S CA -0.293 57.692 58.200 -0.360 0.000 0.931 8 S CB 1.529 64.371 63.200 -0.597 0.000 1.093 8 S HN 1.466 nan 8.310 nan 0.000 0.488 9 S N 0.797 116.342 115.700 -0.259 0.000 2.505 9 S HA 0.329 4.793 4.470 -0.010 0.000 0.276 9 S C 1.163 175.632 174.600 -0.219 0.000 1.274 9 S CA 0.084 58.115 58.200 -0.282 0.000 1.053 9 S CB 0.048 63.174 63.200 -0.123 0.000 0.919 9 S HN 1.017 nan 8.310 nan 0.000 0.490 10 T N 2.272 116.706 114.554 -0.199 0.000 3.086 10 T HA 0.230 4.574 4.350 -0.010 0.000 0.250 10 T C 0.143 175.030 174.700 0.312 0.000 1.074 10 T CA -0.524 61.538 62.100 -0.065 0.000 0.988 10 T CB -0.167 68.641 68.868 -0.101 0.000 0.988 10 T HN 0.528 nan 8.240 nan 0.000 0.530 11 W N 3.679 124.982 121.300 0.006 0.000 2.237 11 W HA 0.589 5.245 4.660 -0.007 0.000 0.335 11 W C 0.231 176.831 176.519 0.135 0.000 1.230 11 W CA -1.364 56.011 57.345 0.050 0.000 1.253 11 W CB 0.597 30.027 29.460 -0.050 0.000 1.129 11 W HN 0.338 nan 8.180 nan 0.000 0.590 12 D N -1.138 119.486 120.400 0.373 0.000 2.867 12 D HA 0.084 4.718 4.640 -0.010 0.000 0.308 12 D C 0.607 177.129 176.300 0.370 0.000 1.202 12 D CA -0.402 53.782 54.000 0.308 0.000 1.035 12 D CB 0.071 40.984 40.800 0.189 0.000 1.427 12 D HN 0.339 nan 8.370 nan 0.000 0.570 13 D N -0.326 120.221 120.400 0.245 0.000 2.384 13 D HA -0.104 4.530 4.640 -0.010 0.000 0.222 13 D C 1.774 178.174 176.300 0.167 0.000 0.976 13 D CA 0.341 54.482 54.000 0.233 0.000 0.915 13 D CB 0.148 41.007 40.800 0.099 0.000 0.896 13 D HN 0.258 nan 8.370 nan 0.000 0.523 14 L N 0.165 121.432 121.223 0.073 0.000 2.044 14 L HA -0.117 4.217 4.340 -0.010 0.000 0.205 14 L C 2.236 179.003 176.870 -0.171 0.000 1.075 14 L CA 1.281 56.098 54.840 -0.038 0.000 0.747 14 L CB -0.256 41.774 42.059 -0.048 0.000 0.903 14 L HN -0.086 nan 8.230 nan 0.000 0.435 15 E N -0.782 119.211 120.200 -0.344 0.000 2.208 15 E HA -0.173 4.171 4.350 -0.010 0.000 0.193 15 E C 1.914 178.088 176.600 -0.711 0.000 0.988 15 E CA 0.962 56.911 56.400 -0.752 0.000 0.828 15 E CB -0.190 28.615 29.700 -1.492 0.000 0.763 15 E HN 0.415 nan 8.360 nan 0.000 0.478 16 Y N 0.464 120.611 120.300 -0.254 0.000 2.200 16 Y HA -0.147 4.392 4.550 -0.018 0.000 0.290 16 Y C 2.275 178.110 175.900 -0.108 0.000 1.137 16 Y CA 1.228 59.259 58.100 -0.116 0.000 1.163 16 Y CB 0.060 38.517 38.460 -0.005 0.000 0.988 16 Y HN -0.095 nan 8.280 nan 0.000 0.518 17 K N 0.156 120.573 120.400 0.028 0.000 2.057 17 K HA -0.151 4.163 4.320 -0.010 0.000 0.206 17 K C 2.255 178.803 176.600 -0.088 0.000 1.050 17 K CA 1.106 57.385 56.287 -0.013 0.000 0.935 17 K CB -0.293 32.197 32.500 -0.017 0.000 0.715 17 K HN 0.247 nan 8.250 nan 0.000 0.439 18 A N 0.849 123.558 122.820 -0.184 0.000 1.877 18 A HA -0.151 4.162 4.320 -0.010 0.000 0.216 18 A C 2.100 179.535 177.584 -0.248 0.000 1.186 18 A CA 1.551 53.429 52.037 -0.265 0.000 0.620 18 A CB -0.648 18.137 19.000 -0.358 0.000 0.822 18 A HN 0.306 nan 8.150 nan 0.000 0.443 19 I N -0.574 119.857 120.570 -0.232 0.000 2.194 19 I HA -0.338 3.826 4.170 -0.010 0.000 0.246 19 I C 2.748 178.844 176.117 -0.035 0.000 1.093 19 I CA 1.934 63.154 61.300 -0.133 0.000 1.355 19 I CB -0.214 37.729 38.000 -0.096 0.000 1.046 19 I HN 0.405 nan 8.210 nan 0.000 0.413 20 Q N 0.591 120.380 119.800 -0.018 0.000 2.061 20 Q HA -0.197 4.137 4.340 -0.010 0.000 0.204 20 Q C 2.298 178.317 176.000 0.032 0.000 0.984 20 Q CA 2.386 58.206 55.803 0.028 0.000 0.846 20 Q CB -0.419 28.337 28.738 0.031 0.000 0.902 20 Q HN 0.390 nan 8.270 nan 0.000 0.421 21 S N -0.984 114.709 115.700 -0.011 0.000 2.383 21 S HA -0.115 4.349 4.470 -0.010 0.000 0.229 21 S C 1.815 176.462 174.600 0.077 0.000 1.030 21 S CA 1.228 59.440 58.200 0.020 0.000 1.002 21 S CB -0.251 62.939 63.200 -0.017 0.000 0.829 21 S HN 0.289 nan 8.310 nan 0.000 0.467 22 V N 1.568 121.510 119.914 0.047 0.000 2.548 22 V HA -0.042 4.072 4.120 -0.010 0.000 0.249 22 V C 2.056 178.283 176.094 0.222 0.000 1.055 22 V CA 1.129 63.523 62.300 0.157 0.000 1.065 22 V CB -0.596 31.313 31.823 0.143 0.000 0.681 22 V HN 0.412 nan 8.190 nan 0.000 0.462 23 L N -0.241 121.134 121.223 0.253 0.000 2.093 23 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 23 L C 2.317 179.320 176.870 0.222 0.000 1.085 23 L CA 1.430 56.495 54.840 0.374 0.000 0.755 23 L CB -0.578 41.611 42.059 0.217 0.000 0.904 23 L HN 0.319 nan 8.230 nan 0.000 0.435 24 D N -0.565 119.913 120.400 0.129 0.000 2.144 24 D HA -0.154 4.480 4.640 -0.010 0.000 0.199 24 D C 2.375 178.699 176.300 0.040 0.000 0.984 24 D CA 1.609 55.657 54.000 0.079 0.000 0.834 24 D CB -0.006 40.834 40.800 0.067 0.000 0.955 24 D HN 0.308 nan 8.370 nan 0.000 0.465 25 S N -0.207 115.511 115.700 0.030 0.000 2.453 25 S HA -0.076 4.388 4.470 -0.010 0.000 0.231 25 S C 1.129 175.635 174.600 -0.157 0.000 1.005 25 S CA 0.633 58.814 58.200 -0.032 0.000 0.949 25 S CB -0.038 63.171 63.200 0.015 0.000 0.774 25 S HN 0.194 nan 8.310 nan 0.000 0.510 26 K N -0.473 119.771 120.400 -0.260 0.000 3.349 26 K HA -0.112 4.202 4.320 -0.010 0.000 0.310 26 K C -0.866 175.175 176.600 -0.932 0.000 1.267 26 K CA 1.186 57.151 56.287 -0.537 0.000 0.920 26 K CB -1.184 31.211 32.500 -0.175 0.000 1.240 26 K HN 0.439 nan 8.250 nan 0.000 0.453 27 M N 0.540 119.673 119.600 -0.777 0.000 2.055 27 M HA 0.252 4.726 4.480 -0.010 0.000 0.346 27 M C 0.234 176.265 176.300 -0.449 0.000 1.074 27 M CA -0.060 54.930 55.300 -0.517 0.000 1.009 27 M CB -0.306 32.166 32.600 -0.214 0.000 1.423 27 M HN -0.039 nan 8.290 nan 0.000 0.410 28 F N -0.100 119.891 119.950 0.068 0.000 2.619 28 F HA 0.053 4.580 4.527 -0.000 0.000 0.293 28 F C 1.622 177.468 175.800 0.077 0.000 1.119 28 F CA -0.242 57.801 58.000 0.072 0.000 1.445 28 F CB -0.179 38.857 39.000 0.061 0.000 1.119 28 F HN 0.384 nan 8.300 nan 0.000 0.573 29 T N -0.429 114.236 114.554 0.185 0.000 2.904 29 T HA 0.196 4.539 4.350 -0.010 0.000 0.290 29 T C 0.111 174.888 174.700 0.128 0.000 1.018 29 T CA -0.915 61.278 62.100 0.154 0.000 1.075 29 T CB 1.189 70.143 68.868 0.142 0.000 0.986 29 T HN 0.198 nan 8.240 nan 0.000 0.523 30 M N 2.660 122.338 119.600 0.131 0.000 2.330 30 M HA 0.121 4.595 4.480 -0.010 0.000 0.436 30 M C 0.491 176.850 176.300 0.098 0.000 1.536 30 M CA 1.116 56.489 55.300 0.121 0.000 0.842 30 M CB -0.853 31.822 32.600 0.126 0.000 2.060 30 M HN 1.050 nan 8.290 nan 0.000 0.511 31 G N 3.922 112.774 108.800 0.087 0.000 3.321 31 G HA2 0.203 4.157 3.960 -0.010 0.000 0.169 31 G HA3 0.203 4.157 3.960 -0.010 0.000 0.169 31 G C -0.063 174.842 174.900 0.008 0.000 1.153 31 G CA -0.068 45.053 45.100 0.035 0.000 1.007 31 G HN 0.682 nan 8.290 nan 0.000 0.668 32 E N -0.467 119.680 120.200 -0.088 0.000 2.107 32 E HA 0.015 4.359 4.350 -0.010 0.000 0.191 32 E C 2.063 178.592 176.600 -0.118 0.000 0.982 32 E CA 0.987 57.297 56.400 -0.150 0.000 0.809 32 E CB -0.119 29.405 29.700 -0.294 0.000 0.756 32 E HN 0.413 nan 8.360 nan 0.000 0.459 33 Y N 0.373 120.698 120.300 0.043 0.000 2.145 33 Y HA -0.212 4.333 4.550 -0.009 0.000 0.286 33 Y C 2.319 178.279 175.900 0.100 0.000 1.145 33 Y CA 0.618 58.750 58.100 0.052 0.000 1.148 33 Y CB -0.810 37.662 38.460 0.021 0.000 0.981 33 Y HN -0.100 nan 8.280 nan 0.000 0.507 34 V N 0.095 120.159 119.914 0.250 0.000 2.287 34 V HA -0.340 3.774 4.120 -0.010 0.000 0.248 34 V C 2.361 178.588 176.094 0.222 0.000 1.053 34 V CA 2.313 64.751 62.300 0.231 0.000 1.027 34 V CB -0.615 31.309 31.823 0.169 0.000 0.646 34 V HN 0.259 nan 8.190 nan 0.000 0.447 35 K N -0.490 119.997 120.400 0.145 0.000 2.152 35 K HA -0.219 4.095 4.320 -0.010 0.000 0.206 35 K C 2.232 178.909 176.600 0.128 0.000 1.048 35 K CA 1.557 57.914 56.287 0.118 0.000 0.933 35 K CB -0.149 32.390 32.500 0.065 0.000 0.721 35 K HN 0.521 nan 8.250 nan 0.000 0.447 36 Q N -1.300 118.587 119.800 0.146 0.000 2.083 36 Q HA -0.181 4.153 4.340 -0.010 0.000 0.198 36 Q C 1.798 177.917 176.000 0.198 0.000 0.969 36 Q CA 1.521 57.411 55.803 0.146 0.000 0.838 36 Q CB -0.202 28.638 28.738 0.169 0.000 0.900 36 Q HN 0.394 nan 8.270 nan 0.000 0.436 37 Y N 1.949 122.319 120.300 0.117 0.000 2.165 37 Y HA -0.255 4.291 4.550 -0.007 0.000 0.286 37 Y C 1.732 177.718 175.900 0.143 0.000 1.155 37 Y CA 1.849 60.025 58.100 0.126 0.000 1.164 37 Y CB -0.091 38.438 38.460 0.115 0.000 0.978 37 Y HN 0.113 nan 8.280 nan 0.000 0.513 38 E N -0.958 119.265 120.200 0.039 0.000 2.085 38 E HA -0.211 4.132 4.350 -0.010 0.000 0.194 38 E C 2.090 178.698 176.600 0.013 0.000 0.994 38 E CA 1.983 58.359 56.400 -0.040 0.000 0.801 38 E CB -0.248 29.492 29.700 0.068 0.000 0.743 38 E HN 0.454 nan 8.360 nan 0.000 0.453 39 T N 0.689 115.271 114.554 0.046 0.000 2.708 39 T HA -0.210 4.133 4.350 -0.010 0.000 0.266 39 T C 1.909 176.611 174.700 0.004 0.000 1.037 39 T CA 1.326 63.444 62.100 0.031 0.000 1.146 39 T CB -0.181 68.711 68.868 0.039 0.000 0.865 39 T HN 0.166 nan 8.240 nan 0.000 0.435 40 Q N -0.468 119.336 119.800 0.007 0.000 2.084 40 Q HA -0.082 4.252 4.340 -0.010 0.000 0.202 40 Q C 2.003 177.955 176.000 -0.079 0.000 0.978 40 Q CA 1.342 57.126 55.803 -0.031 0.000 0.844 40 Q CB -0.269 28.477 28.738 0.014 0.000 0.898 40 Q HN 0.524 nan 8.270 nan 0.000 0.426 41 F N 0.314 120.098 119.950 -0.277 0.000 2.065 41 F HA -0.295 4.226 4.527 -0.011 0.000 0.298 41 F C 2.105 177.842 175.800 -0.105 0.000 1.112 41 F CA 1.675 59.521 58.000 -0.256 0.000 1.212 41 F CB -0.373 38.353 39.000 -0.456 0.000 0.975 41 F HN 0.156 nan 8.300 nan 0.000 0.476 42 A N 0.382 123.311 122.820 0.182 0.000 1.902 42 A HA -0.264 4.049 4.320 -0.010 0.000 0.217 42 A C 2.180 179.726 177.584 -0.063 0.000 1.181 42 A CA 2.072 54.157 52.037 0.079 0.000 0.623 42 A CB -0.909 18.089 19.000 -0.002 0.000 0.818 42 A HN 0.574 nan 8.150 nan 0.000 0.443 43 K N -0.783 119.555 120.400 -0.103 0.000 2.026 43 K HA -0.136 4.178 4.320 -0.010 0.000 0.208 43 K C 1.789 178.240 176.600 -0.248 0.000 1.048 43 K CA 2.080 58.277 56.287 -0.151 0.000 0.929 43 K CB -0.944 31.479 32.500 -0.127 0.000 0.713 43 K HN 0.276 nan 8.250 nan 0.000 0.439 44 T N 0.579 114.905 114.554 -0.379 0.000 2.720 44 T HA -0.126 4.218 4.350 -0.010 0.000 0.268 44 T C 1.332 175.537 174.700 -0.825 0.000 1.037 44 T CA 1.768 63.466 62.100 -0.669 0.000 1.144 44 T CB -0.314 67.959 68.868 -0.991 0.000 0.864 44 T HN 0.276 nan 8.240 nan 0.000 0.444 45 F N 0.668 120.392 119.950 -0.375 0.000 2.776 45 F HA 0.408 4.928 4.527 -0.011 0.000 0.300 45 F C 1.742 177.422 175.800 -0.200 0.000 1.116 45 F CA -0.098 57.723 58.000 -0.298 0.000 1.375 45 F CB -0.231 38.546 39.000 -0.371 0.000 1.109 45 F HN 0.265 nan 8.300 nan 0.000 0.585 46 G N 1.569 110.316 108.800 -0.089 0.000 2.341 46 G HA2 -0.134 3.820 3.960 -0.010 0.000 0.278 46 G HA3 -0.134 3.820 3.960 -0.010 0.000 0.278 46 G C -0.046 174.797 174.900 -0.096 0.000 1.111 46 G CA 0.205 45.241 45.100 -0.106 0.000 0.982 46 G HN 0.597 nan 8.290 nan 0.000 0.502 47 S N -1.447 114.204 115.700 -0.082 0.000 2.599 47 S HA 0.739 5.203 4.470 -0.010 0.000 0.294 47 S C 1.169 175.647 174.600 -0.203 0.000 1.094 47 S CA -0.173 57.964 58.200 -0.105 0.000 0.931 47 S CB 2.046 65.236 63.200 -0.016 0.000 1.093 47 S HN 0.208 nan 8.310 nan 0.000 0.488 48 K N 0.102 120.292 120.400 -0.350 0.000 2.062 48 K HA 0.092 4.406 4.320 -0.010 0.000 0.205 48 K C -0.426 175.698 176.600 -0.794 0.000 1.051 48 K CA 1.205 57.084 56.287 -0.680 0.000 0.941 48 K CB -0.086 31.745 32.500 -1.116 0.000 0.719 48 K HN 0.674 nan 8.250 nan 0.000 0.440 49 Y N -1.072 119.096 120.300 -0.220 0.000 2.576 49 Y HA 0.563 5.107 4.550 -0.011 0.000 0.346 49 Y C -0.583 175.248 175.900 -0.115 0.000 1.018 49 Y CA -1.478 56.419 58.100 -0.338 0.000 1.050 49 Y CB 2.211 40.216 38.460 -0.758 0.000 1.280 49 Y HN -0.162 nan 8.280 nan 0.000 0.474 50 A N 1.035 123.936 122.820 0.135 0.000 2.515 50 A HA 0.845 5.159 4.320 -0.010 0.000 0.298 50 A C -2.019 175.642 177.584 0.127 0.000 1.059 50 A CA -0.705 51.384 52.037 0.087 0.000 0.698 50 A CB 1.503 20.501 19.000 -0.003 0.000 1.289 50 A HN 0.456 nan 8.150 nan 0.000 0.404 51 V N 2.906 122.857 119.914 0.063 0.000 2.525 51 V HA 0.443 4.556 4.120 -0.010 0.000 0.299 51 V C -0.141 175.943 176.094 -0.017 0.000 1.034 51 V CA -0.316 62.036 62.300 0.086 0.000 0.863 51 V CB 1.752 33.649 31.823 0.125 0.000 0.999 51 V HN 0.981 nan 8.190 nan 0.000 0.423 52 M N 5.989 125.591 119.600 0.004 0.000 2.180 52 M HA 0.649 5.123 4.480 -0.010 0.000 0.358 52 M C -0.573 175.752 176.300 0.042 0.000 1.233 52 M CA -0.218 55.092 55.300 0.017 0.000 1.114 52 M CB 1.262 33.945 32.600 0.139 0.000 1.594 52 M HN 0.704 nan 8.290 nan 0.000 0.467 53 V N 1.475 121.409 119.914 0.032 0.000 3.155 53 V HA 0.577 4.690 4.120 -0.010 0.000 0.313 53 V C 0.684 176.800 176.094 0.038 0.000 1.162 53 V CA -0.135 62.181 62.300 0.027 0.000 1.048 53 V CB 1.214 33.040 31.823 0.004 0.000 1.092 53 V HN 0.941 nan 8.190 nan 0.000 0.447 54 S N 0.166 115.881 115.700 0.025 0.000 2.469 54 S HA 0.068 4.532 4.470 -0.010 0.000 0.238 54 S C 0.781 175.412 174.600 0.052 0.000 0.998 54 S CA 0.782 59.005 58.200 0.039 0.000 0.957 54 S CB -0.848 62.366 63.200 0.023 0.000 0.764 54 S HN 2.254 nan 8.310 nan 0.000 0.514 55 S N -2.335 113.388 115.700 0.037 0.000 2.627 55 S HA 0.606 5.070 4.470 -0.010 0.000 0.268 55 S C 0.738 175.350 174.600 0.020 0.000 1.130 55 S CA -0.469 57.756 58.200 0.043 0.000 0.819 55 S CB 0.647 63.859 63.200 0.021 0.000 1.100 55 S HN 0.307 nan 8.310 nan 0.000 0.465 56 G N 1.089 109.896 108.800 0.012 0.000 2.422 56 G HA2 -0.033 3.921 3.960 -0.010 0.000 0.218 56 G HA3 -0.033 3.921 3.960 -0.010 0.000 0.218 56 G C 1.210 176.092 174.900 -0.029 0.000 1.140 56 G CA 1.113 46.208 45.100 -0.008 0.000 0.775 56 G HN 0.831 nan 8.290 nan 0.000 0.545 57 S N 0.593 116.277 115.700 -0.026 0.000 2.383 57 S HA -0.135 4.329 4.470 -0.010 0.000 0.227 57 S C 2.616 177.203 174.600 -0.022 0.000 1.026 57 S CA 1.834 60.036 58.200 0.003 0.000 0.981 57 S CB -0.447 62.785 63.200 0.053 0.000 0.818 57 S HN 0.680 nan 8.310 nan 0.000 0.472 58 T N 0.293 114.823 114.554 -0.039 0.000 3.067 58 T HA 0.315 4.659 4.350 -0.010 0.000 0.261 58 T C 1.826 176.481 174.700 -0.074 0.000 1.110 58 T CA 0.677 62.723 62.100 -0.089 0.000 1.113 58 T CB -0.256 68.550 68.868 -0.105 0.000 0.917 58 T HN 0.315 nan 8.240 nan 0.000 0.499 59 A N 2.830 125.628 122.820 -0.038 0.000 1.873 59 A HA -0.094 4.219 4.320 -0.010 0.000 0.215 59 A C 2.386 179.949 177.584 -0.034 0.000 1.186 59 A CA 1.479 53.503 52.037 -0.022 0.000 0.616 59 A CB -0.787 18.213 19.000 0.001 0.000 0.823 59 A HN 0.451 nan 8.150 nan 0.000 0.442 60 N N -0.245 118.427 118.700 -0.046 0.000 2.166 60 N HA -0.131 4.603 4.740 -0.010 0.000 0.186 60 N C 1.581 177.060 175.510 -0.051 0.000 1.019 60 N CA 1.426 54.442 53.050 -0.057 0.000 0.856 60 N CB -0.550 37.895 38.487 -0.069 0.000 0.993 60 N HN 0.439 nan 8.380 nan 0.000 0.426 61 L N 1.011 122.201 121.223 -0.056 0.000 2.017 61 L HA -0.022 4.312 4.340 -0.010 0.000 0.208 61 L C 1.960 178.784 176.870 -0.075 0.000 1.073 61 L CA 1.368 56.170 54.840 -0.062 0.000 0.745 61 L CB -0.520 41.451 42.059 -0.147 0.000 0.894 61 L HN 0.118 nan 8.230 nan 0.000 0.432 62 L N -1.052 120.131 121.223 -0.065 0.000 2.141 62 L HA -0.224 4.109 4.340 -0.010 0.000 0.209 62 L C 2.594 179.457 176.870 -0.011 0.000 1.094 62 L CA 1.770 56.610 54.840 -0.001 0.000 0.763 62 L CB -0.554 41.513 42.059 0.014 0.000 0.908 62 L HN 0.492 nan 8.230 nan 0.000 0.437 63 M N -0.128 119.454 119.600 -0.030 0.000 2.080 63 M HA -0.242 4.232 4.480 -0.010 0.000 0.260 63 M C 2.154 178.418 176.300 -0.060 0.000 1.068 63 M CA 1.843 57.126 55.300 -0.029 0.000 1.109 63 M CB 0.090 32.669 32.600 -0.035 0.000 1.342 63 M HN 0.065 nan 8.290 nan 0.000 0.405 64 I N 0.821 121.329 120.570 -0.102 0.000 2.233 64 I HA -0.148 4.015 4.170 -0.010 0.000 0.243 64 I C 2.805 178.767 176.117 -0.258 0.000 1.093 64 I CA 1.484 62.702 61.300 -0.138 0.000 1.380 64 I CB -2.100 35.808 38.000 -0.154 0.000 1.067 64 I HN 0.367 nan 8.210 nan 0.000 0.413 65 A N 1.159 123.684 122.820 -0.490 0.000 1.917 65 A HA -0.217 4.097 4.320 -0.010 0.000 0.219 65 A C 2.577 180.062 177.584 -0.167 0.000 1.182 65 A CA 2.437 54.140 52.037 -0.558 0.000 0.633 65 A CB -0.956 18.000 19.000 -0.073 0.000 0.819 65 A HN 0.428 nan 8.150 nan 0.000 0.448 66 A N -0.261 122.557 122.820 -0.003 0.000 1.948 66 A HA -0.115 4.199 4.320 -0.010 0.000 0.220 66 A C 2.082 179.648 177.584 -0.030 0.000 1.177 66 A CA 1.591 53.672 52.037 0.073 0.000 0.636 66 A CB -0.691 18.353 19.000 0.073 0.000 0.815 66 A HN 0.520 nan 8.150 nan 0.000 0.449 67 L N -2.062 119.103 121.223 -0.097 0.000 2.349 67 L HA -0.165 4.169 4.340 -0.010 0.000 0.220 67 L C 1.993 178.640 176.870 -0.372 0.000 1.130 67 L CA 0.895 55.608 54.840 -0.211 0.000 0.791 67 L CB -0.440 41.451 42.059 -0.280 0.000 0.918 67 L HN 0.405 nan 8.230 nan 0.000 0.444 68 F N -1.781 117.875 119.950 -0.490 0.000 2.569 68 F HA 0.036 4.557 4.527 -0.010 0.000 0.295 68 F C 1.520 176.985 175.800 -0.558 0.000 1.115 68 F CA 0.612 58.248 58.000 -0.606 0.000 1.450 68 F CB -0.030 38.433 39.000 -0.896 0.000 1.107 68 F HN -0.072 nan 8.300 nan 0.000 0.563 69 F N -0.340 119.706 119.950 0.161 0.000 2.639 69 F HA 0.149 4.669 4.527 -0.011 0.000 0.302 69 F C 1.151 176.987 175.800 0.060 0.000 1.097 69 F CA -0.611 57.453 58.000 0.107 0.000 1.294 69 F CB -0.613 38.447 39.000 0.100 0.000 1.027 69 F HN -0.278 nan 8.300 nan 0.000 0.550 70 T N -2.520 112.105 114.554 0.119 0.000 2.898 70 T HA 0.093 4.436 4.350 -0.010 0.000 0.301 70 T C 1.290 176.036 174.700 0.076 0.000 1.049 70 T CA -0.676 61.470 62.100 0.076 0.000 1.095 70 T CB 1.372 70.249 68.868 0.014 0.000 0.976 70 T HN -0.126 nan 8.240 nan 0.000 0.539 71 K N 0.611 121.050 120.400 0.064 0.000 2.089 71 K HA -0.039 4.275 4.320 -0.010 0.000 0.210 71 K C 0.529 177.155 176.600 0.044 0.000 1.048 71 K CA 1.587 57.908 56.287 0.057 0.000 0.926 71 K CB -0.136 32.390 32.500 0.044 0.000 0.714 71 K HN 0.492 nan 8.250 nan 0.000 0.448 72 K N 0.709 121.123 120.400 0.025 0.000 2.425 72 K HA 0.305 4.619 4.320 -0.010 0.000 0.259 72 K C -2.716 173.877 176.600 -0.012 0.000 0.978 72 K CA -2.435 53.858 56.287 0.009 0.000 0.883 72 K CB 1.594 34.094 32.500 0.001 0.000 1.110 72 K HN -0.165 nan 8.250 nan 0.000 0.436 73 P HA 0.073 nan 4.420 nan 0.000 0.262 73 P C 0.572 177.793 177.300 -0.131 0.000 1.182 73 P CA 0.231 63.285 63.100 -0.076 0.000 0.761 73 P CB 0.623 32.282 31.700 -0.068 0.000 0.795 74 R N 2.179 122.569 120.500 -0.183 0.000 2.161 74 R HA 0.142 4.476 4.340 -0.010 0.000 0.213 74 R C 0.570 176.702 176.300 -0.281 0.000 1.055 74 R CA 0.687 56.672 56.100 -0.192 0.000 0.996 74 R CB -0.051 30.160 30.300 -0.148 0.000 0.901 74 R HN 0.449 nan 8.270 nan 0.000 0.456 75 L N 0.497 121.427 121.223 -0.488 0.000 2.327 75 L HA 0.429 4.762 4.340 -0.010 0.000 0.258 75 L C -0.969 175.494 176.870 -0.679 0.000 1.024 75 L CA -1.024 53.438 54.840 -0.630 0.000 0.825 75 L CB 2.401 43.887 42.059 -0.956 0.000 1.386 75 L HN -0.052 nan 8.230 nan 0.000 0.417 76 K N 0.064 120.239 120.400 -0.374 0.000 2.533 76 K HA 0.489 4.803 4.320 -0.010 0.000 0.272 76 K C -1.377 175.303 176.600 0.135 0.000 0.985 76 K CA -1.163 55.086 56.287 -0.063 0.000 0.876 76 K CB 1.913 34.404 32.500 -0.014 0.000 1.452 76 K HN 0.224 nan 8.250 nan 0.000 0.439 77 K N 0.250 120.803 120.400 0.255 0.000 2.511 77 K HA 0.033 4.347 4.320 -0.010 0.000 0.280 77 K C 0.858 177.533 176.600 0.125 0.000 1.008 77 K CA 2.107 58.522 56.287 0.213 0.000 1.050 77 K CB 0.083 32.670 32.500 0.146 0.000 0.889 77 K HN 0.913 nan 8.250 nan 0.000 0.484 78 G N 2.643 111.515 108.800 0.119 0.000 2.241 78 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.244 78 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.244 78 G C -0.186 174.753 174.900 0.065 0.000 0.998 78 G CA 0.003 45.152 45.100 0.083 0.000 0.621 78 G HN 0.667 nan 8.290 nan 0.000 0.519 79 D N 1.062 121.495 120.400 0.055 0.000 2.400 79 D HA 0.398 5.032 4.640 -0.010 0.000 0.238 79 D C 0.626 176.947 176.300 0.034 0.000 1.157 79 D CA 0.294 54.306 54.000 0.020 0.000 0.889 79 D CB 0.821 41.604 40.800 -0.028 0.000 1.199 79 D HN 0.582 nan 8.370 nan 0.000 0.436 80 E N 0.999 121.209 120.200 0.018 0.000 2.249 80 E HA 0.459 4.803 4.350 -0.010 0.000 0.280 80 E C -0.997 175.605 176.600 0.002 0.000 1.016 80 E CA -0.573 55.840 56.400 0.022 0.000 0.830 80 E CB 0.918 30.628 29.700 0.017 0.000 1.081 80 E HN 0.397 nan 8.360 nan 0.000 0.395 81 I N 5.169 125.743 120.570 0.005 0.000 2.533 81 I HA 0.393 4.557 4.170 -0.010 0.000 0.290 81 I C -1.304 174.786 176.117 -0.046 0.000 1.056 81 I CA -0.826 60.463 61.300 -0.018 0.000 1.057 81 I CB 1.275 39.272 38.000 -0.005 0.000 1.240 81 I HN 0.598 nan 8.210 nan 0.000 0.423 82 I N 7.838 128.372 120.570 -0.060 0.000 2.359 82 I HA 0.471 4.634 4.170 -0.010 0.000 0.294 82 I C -0.533 175.526 176.117 -0.096 0.000 0.987 82 I CA -0.651 60.599 61.300 -0.084 0.000 1.225 82 I CB 1.695 39.651 38.000 -0.072 0.000 1.366 82 I HN 0.381 nan 8.210 nan 0.000 0.466 83 V N 4.449 124.279 119.914 -0.139 0.000 3.040 83 V HA 0.688 4.802 4.120 -0.010 0.000 0.312 83 V C -2.786 173.302 176.094 -0.009 0.000 1.115 83 V CA -2.237 60.008 62.300 -0.092 0.000 0.998 83 V CB 1.660 33.433 31.823 -0.084 0.000 1.042 83 V HN 0.448 nan 8.190 nan 0.000 0.433 84 P HA 0.381 nan 4.420 nan 0.000 0.278 84 P C 0.277 177.774 177.300 0.328 0.000 1.258 84 P CA -0.147 63.034 63.100 0.134 0.000 0.811 84 P CB 1.702 33.434 31.700 0.054 0.000 1.063 85 A N 1.266 124.268 122.820 0.302 0.000 2.169 85 A HA 0.143 4.457 4.320 -0.010 0.000 0.212 85 A C 0.738 178.466 177.584 0.240 0.000 1.153 85 A CA 0.757 52.981 52.037 0.312 0.000 0.756 85 A CB -0.358 18.742 19.000 0.167 0.000 0.813 85 A HN 0.375 nan 8.150 nan 0.000 0.471 86 V N 0.274 120.312 119.914 0.206 0.000 2.409 86 V HA 0.666 4.780 4.120 -0.010 0.000 0.291 86 V C -0.070 176.106 176.094 0.137 0.000 1.020 86 V CA 0.234 62.631 62.300 0.162 0.000 0.848 86 V CB 0.842 32.715 31.823 0.084 0.000 0.990 86 V HN 0.411 nan 8.190 nan 0.000 0.430 87 S N 4.334 120.125 115.700 0.153 0.000 2.683 87 S HA 0.285 4.749 4.470 -0.010 0.000 0.264 87 S C -1.878 172.733 174.600 0.018 0.000 1.066 87 S CA -0.685 57.512 58.200 -0.005 0.000 0.846 87 S CB 0.732 63.785 63.200 -0.245 0.000 1.114 87 S HN 0.765 nan 8.310 nan 0.000 0.476 88 W N 2.378 123.521 121.300 -0.261 0.000 2.170 88 W HA 0.250 4.903 4.660 -0.011 0.000 0.336 88 W C 1.575 177.890 176.519 -0.341 0.000 1.283 88 W CA 0.567 57.778 57.345 -0.224 0.000 1.224 88 W CB 1.186 30.502 29.460 -0.239 0.000 1.132 88 W HN 1.000 nan 8.180 nan 0.000 0.571 89 S N 0.818 115.802 115.700 -1.193 0.000 2.399 89 S HA -0.254 4.209 4.470 -0.010 0.000 0.231 89 S C 1.603 175.556 174.600 -1.079 0.000 1.022 89 S CA 1.929 59.561 58.200 -0.946 0.000 0.983 89 S CB -0.968 61.726 63.200 -0.843 0.000 0.803 89 S HN 0.638 nan 8.310 nan 0.000 0.480 90 T N -1.789 112.352 114.554 -0.687 0.000 3.163 90 T HA 0.063 4.407 4.350 -0.010 0.000 0.260 90 T C 1.421 175.959 174.700 -0.270 0.000 1.156 90 T CA 1.111 63.031 62.100 -0.300 0.000 1.072 90 T CB -0.827 68.101 68.868 0.101 0.000 0.937 90 T HN 0.405 nan 8.240 nan 0.000 0.528 91 T N 0.814 115.074 114.554 -0.490 0.000 2.985 91 T HA 0.086 4.430 4.350 -0.010 0.000 0.266 91 T C 0.921 175.303 174.700 -0.530 0.000 1.076 91 T CA 0.787 62.551 62.100 -0.560 0.000 1.135 91 T CB -0.264 68.062 68.868 -0.903 0.000 0.890 91 T HN 0.562 nan 8.240 nan 0.000 0.480 92 Y N -0.818 119.297 120.300 -0.307 0.000 2.441 92 Y HA 0.285 4.829 4.550 -0.011 0.000 0.288 92 Y C 1.977 178.030 175.900 0.256 0.000 1.118 92 Y CA -0.723 57.337 58.100 -0.068 0.000 1.215 92 Y CB -0.715 37.577 38.460 -0.280 0.000 1.118 92 Y HN 0.296 nan 8.280 nan 0.000 0.547 93 Y N 0.452 120.925 120.300 0.288 0.000 2.114 93 Y HA -0.239 4.303 4.550 -0.012 0.000 0.282 93 Y C -0.400 175.527 175.900 0.045 0.000 1.165 93 Y CA 0.839 59.037 58.100 0.164 0.000 1.148 93 Y CB -1.791 36.725 38.460 0.093 0.000 0.972 93 Y HN 0.136 nan 8.280 nan 0.000 0.504 94 P HA -0.226 nan 4.420 nan 0.000 0.216 94 P C 1.339 178.772 177.300 0.223 0.000 1.153 94 P CA 1.660 64.884 63.100 0.207 0.000 0.858 94 P CB -0.152 31.618 31.700 0.117 0.000 0.789 95 L N -0.927 120.399 121.223 0.171 0.000 2.017 95 L HA -0.203 4.131 4.340 -0.010 0.000 0.208 95 L C 2.760 179.651 176.870 0.035 0.000 1.073 95 L CA 1.540 56.475 54.840 0.160 0.000 0.745 95 L CB -1.269 40.914 42.059 0.207 0.000 0.894 95 L HN 0.037 nan 8.230 nan 0.000 0.432 96 Q N 0.548 120.226 119.800 -0.203 0.000 2.123 96 Q HA -0.222 4.112 4.340 -0.010 0.000 0.199 96 Q C 2.158 178.013 176.000 -0.241 0.000 0.966 96 Q CA 1.626 57.132 55.803 -0.496 0.000 0.845 96 Q CB 0.010 28.067 28.738 -1.134 0.000 0.907 96 Q HN 0.539 nan 8.270 nan 0.000 0.439 97 Q N -1.022 118.689 119.800 -0.148 0.000 2.226 97 Q HA -0.133 4.200 4.340 -0.010 0.000 0.204 97 Q C 0.841 176.617 176.000 -0.374 0.000 0.975 97 Q CA 1.246 56.927 55.803 -0.202 0.000 0.866 97 Q CB 0.063 28.733 28.738 -0.113 0.000 0.915 97 Q HN 0.381 nan 8.270 nan 0.000 0.440 98 Y N -1.113 119.101 120.300 -0.143 0.000 2.468 98 Y HA 0.237 4.780 4.550 -0.011 0.000 0.268 98 Y C 1.204 177.039 175.900 -0.109 0.000 1.177 98 Y CA 0.354 58.297 58.100 -0.261 0.000 1.265 98 Y CB 0.744 38.951 38.460 -0.421 0.000 1.103 98 Y HN 0.126 nan 8.280 nan 0.000 0.522 99 G N 0.935 109.722 108.800 -0.022 0.000 2.221 99 G HA2 -0.291 3.662 3.960 -0.010 0.000 0.265 99 G HA3 -0.291 3.662 3.960 -0.010 0.000 0.265 99 G C -0.044 174.932 174.900 0.127 0.000 1.041 99 G CA 0.049 45.171 45.100 0.036 0.000 0.807 99 G HN 0.279 nan 8.290 nan 0.000 0.502 100 L N -0.945 120.375 121.223 0.162 0.000 2.421 100 L HA 0.602 4.936 4.340 -0.010 0.000 0.263 100 L C 1.062 178.021 176.870 0.149 0.000 1.122 100 L CA -1.160 53.784 54.840 0.173 0.000 0.804 100 L CB 0.933 43.109 42.059 0.195 0.000 1.150 100 L HN 0.199 nan 8.230 nan 0.000 0.457 101 R N 1.354 121.933 120.500 0.131 0.000 2.202 101 R HA 0.389 4.723 4.340 -0.010 0.000 0.334 101 R C -1.398 174.981 176.300 0.132 0.000 1.036 101 R CA -0.287 55.896 56.100 0.139 0.000 0.878 101 R CB 0.698 31.056 30.300 0.097 0.000 1.067 101 R HN 0.353 nan 8.270 nan 0.000 0.457 102 V N 5.827 125.858 119.914 0.194 0.000 2.383 102 V HA 0.303 4.416 4.120 -0.010 0.000 0.275 102 V C 0.023 176.137 176.094 0.034 0.000 1.036 102 V CA -0.545 61.810 62.300 0.091 0.000 0.889 102 V CB 1.319 33.233 31.823 0.151 0.000 0.985 102 V HN 0.682 nan 8.190 nan 0.000 0.459 103 K N 5.209 125.565 120.400 -0.074 0.000 2.367 103 K HA 0.470 4.784 4.320 -0.010 0.000 0.263 103 K C -1.067 175.463 176.600 -0.116 0.000 1.000 103 K CA -0.526 55.758 56.287 -0.004 0.000 0.891 103 K CB 0.665 33.184 32.500 0.031 0.000 1.117 103 K HN 0.430 nan 8.250 nan 0.000 0.443 104 F N 2.761 122.798 119.950 0.145 0.000 2.429 104 F HA 0.203 4.724 4.527 -0.011 0.000 0.348 104 F C 0.338 176.206 175.800 0.114 0.000 1.109 104 F CA -0.192 57.874 58.000 0.109 0.000 1.232 104 F CB 1.184 40.235 39.000 0.085 0.000 1.157 104 F HN 0.086 nan 8.300 nan 0.000 0.564 105 V N 2.447 122.506 119.914 0.242 0.000 2.735 105 V HA 0.212 4.326 4.120 -0.010 0.000 0.310 105 V C -0.337 175.860 176.094 0.173 0.000 1.061 105 V CA -1.054 61.356 62.300 0.184 0.000 0.913 105 V CB 1.959 33.815 31.823 0.054 0.000 1.005 105 V HN 0.589 nan 8.190 nan 0.000 0.428 106 D N 1.746 122.239 120.400 0.154 0.000 2.362 106 D HA 0.282 4.916 4.640 -0.010 0.000 0.238 106 D C -0.107 176.238 176.300 0.076 0.000 1.212 106 D CA 0.205 54.271 54.000 0.110 0.000 0.902 106 D CB 0.880 41.736 40.800 0.093 0.000 1.180 106 D HN 0.470 nan 8.370 nan 0.000 0.445 107 I N -1.313 119.293 120.570 0.061 0.000 2.924 107 I HA 0.379 4.543 4.170 -0.010 0.000 0.316 107 I C 0.154 176.285 176.117 0.023 0.000 1.014 107 I CA -0.927 60.393 61.300 0.032 0.000 1.106 107 I CB 0.878 38.898 38.000 0.034 0.000 1.311 107 I HN 0.027 nan 8.210 nan 0.000 0.502 108 D N 1.949 122.350 120.400 0.001 0.000 2.295 108 D HA 0.128 4.762 4.640 -0.010 0.000 0.248 108 D C 0.594 176.906 176.300 0.019 0.000 1.154 108 D CA -0.158 53.843 54.000 0.001 0.000 0.857 108 D CB 1.338 42.124 40.800 -0.023 0.000 1.117 108 D HN 0.665 nan 8.370 nan 0.000 0.468 109 I N 4.285 124.874 120.570 0.033 0.000 3.083 109 I HA -0.181 3.983 4.170 -0.010 0.000 0.273 109 I C 1.339 177.494 176.117 0.064 0.000 1.297 109 I CA 0.726 62.062 61.300 0.059 0.000 1.452 109 I CB -0.126 37.909 38.000 0.058 0.000 1.078 109 I HN 0.327 nan 8.210 nan 0.000 0.484 110 N N -0.688 118.039 118.700 0.045 0.000 2.333 110 N HA -0.023 4.711 4.740 -0.010 0.000 0.183 110 N C 1.886 177.425 175.510 0.050 0.000 1.030 110 N CA 1.862 54.947 53.050 0.057 0.000 0.867 110 N CB -0.565 37.952 38.487 0.050 0.000 1.027 110 N HN 0.430 nan 8.380 nan 0.000 0.435 111 T N -0.938 113.624 114.554 0.014 0.000 3.014 111 T HA 0.188 4.532 4.350 -0.010 0.000 0.263 111 T C 1.113 175.789 174.700 -0.039 0.000 1.078 111 T CA 0.328 62.415 62.100 -0.022 0.000 1.135 111 T CB 0.017 68.849 68.868 -0.061 0.000 0.895 111 T HN 0.227 nan 8.240 nan 0.000 0.480 112 L N -0.842 120.370 121.223 -0.018 0.000 4.950 112 L HA -0.150 4.184 4.340 -0.010 0.000 0.413 112 L C -0.347 176.494 176.870 -0.047 0.000 1.020 112 L CA 0.186 55.017 54.840 -0.016 0.000 1.239 112 L CB -2.364 39.689 42.059 -0.011 0.000 2.004 112 L HN 0.366 nan 8.230 nan 0.000 0.658 113 N N 0.415 119.068 118.700 -0.078 0.000 2.502 113 N HA 0.494 5.228 4.740 -0.010 0.000 0.280 113 N C 0.119 175.576 175.510 -0.087 0.000 1.223 113 N CA -0.648 52.334 53.050 -0.112 0.000 0.966 113 N CB 1.391 39.766 38.487 -0.188 0.000 1.203 113 N HN 0.144 nan 8.380 nan 0.000 0.565 114 I N 0.766 121.277 120.570 -0.098 0.000 2.996 114 I HA -0.231 3.933 4.170 -0.010 0.000 0.311 114 I C 0.250 176.328 176.117 -0.064 0.000 1.219 114 I CA 0.411 61.671 61.300 -0.067 0.000 1.452 114 I CB 0.220 38.167 38.000 -0.088 0.000 1.319 114 I HN 0.461 nan 8.210 nan 0.000 0.564 115 D N 7.371 127.756 120.400 -0.024 0.000 2.358 115 D HA 0.038 4.672 4.640 -0.010 0.000 0.258 115 D C 1.254 177.528 176.300 -0.043 0.000 1.223 115 D CA -0.206 53.780 54.000 -0.024 0.000 0.886 115 D CB 0.745 41.551 40.800 0.010 0.000 1.120 115 D HN 0.345 nan 8.370 nan 0.000 0.482 116 I N 3.336 123.868 120.570 -0.064 0.000 2.264 116 I HA -0.209 3.955 4.170 -0.010 0.000 0.248 116 I C 1.916 178.004 176.117 -0.047 0.000 1.111 116 I CA 1.184 62.440 61.300 -0.074 0.000 1.382 116 I CB -0.629 37.322 38.000 -0.082 0.000 1.060 116 I HN 0.606 nan 8.210 nan 0.000 0.418 117 E N 0.679 120.865 120.200 -0.023 0.000 2.047 117 E HA -0.129 4.215 4.350 -0.010 0.000 0.191 117 E C 2.367 178.970 176.600 0.005 0.000 0.987 117 E CA 1.149 57.546 56.400 -0.005 0.000 0.799 117 E CB -0.274 29.432 29.700 0.010 0.000 0.752 117 E HN 0.357 nan 8.360 nan 0.000 0.449 118 S N 1.263 116.977 115.700 0.023 0.000 2.383 118 S HA -0.154 4.310 4.470 -0.010 0.000 0.229 118 S C 1.919 176.453 174.600 -0.110 0.000 1.030 118 S CA 0.835 59.069 58.200 0.057 0.000 1.002 118 S CB -0.252 63.019 63.200 0.120 0.000 0.829 118 S HN 0.127 nan 8.310 nan 0.000 0.467 119 L N 2.450 123.613 121.223 -0.099 0.000 1.994 119 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 119 L C 1.978 178.768 176.870 -0.133 0.000 1.071 119 L CA 1.870 56.626 54.840 -0.139 0.000 0.745 119 L CB -0.774 41.224 42.059 -0.102 0.000 0.892 119 L HN 0.194 nan 8.230 nan 0.000 0.431 120 K N -0.502 119.849 120.400 -0.082 0.000 2.089 120 K HA -0.222 4.092 4.320 -0.010 0.000 0.210 120 K C 1.854 178.417 176.600 -0.062 0.000 1.048 120 K CA 1.943 58.195 56.287 -0.058 0.000 0.926 120 K CB -0.626 31.855 32.500 -0.032 0.000 0.714 120 K HN 0.481 nan 8.250 nan 0.000 0.448 121 E N 0.818 120.981 120.200 -0.061 0.000 2.106 121 E HA -0.116 4.228 4.350 -0.010 0.000 0.192 121 E C 2.204 178.724 176.600 -0.133 0.000 0.984 121 E CA 1.111 57.494 56.400 -0.028 0.000 0.806 121 E CB -0.116 29.646 29.700 0.103 0.000 0.750 121 E HN 0.444 nan 8.360 nan 0.000 0.458 122 A N 1.517 124.082 122.820 -0.424 0.000 2.066 122 A HA 0.006 4.320 4.320 -0.010 0.000 0.218 122 A C 1.403 178.864 177.584 -0.205 0.000 1.157 122 A CA 0.207 51.913 52.037 -0.553 0.000 0.670 122 A CB -0.036 18.470 19.000 -0.824 0.000 0.804 122 A HN 0.014 nan 8.150 nan 0.000 0.453 123 V N 1.941 121.770 119.914 -0.142 0.000 2.479 123 V HA 0.362 4.476 4.120 -0.010 0.000 0.281 123 V C 0.839 176.907 176.094 -0.044 0.000 1.031 123 V CA 0.582 62.835 62.300 -0.078 0.000 1.038 123 V CB 0.313 32.099 31.823 -0.063 0.000 0.981 123 V HN 0.636 nan 8.190 nan 0.000 0.478 124 T N 0.206 114.743 114.554 -0.029 0.000 2.773 124 T HA 0.325 4.668 4.350 -0.010 0.000 0.278 124 T C 0.623 175.317 174.700 -0.010 0.000 1.011 124 T CA -0.642 61.451 62.100 -0.011 0.000 1.014 124 T CB 1.740 70.609 68.868 0.002 0.000 1.293 124 T HN 0.435 nan 8.240 nan 0.000 0.554 125 D N 0.636 121.034 120.400 -0.003 0.000 2.219 125 D HA -0.039 4.595 4.640 -0.010 0.000 0.205 125 D C 2.176 178.473 176.300 -0.006 0.000 0.970 125 D CA 1.597 55.594 54.000 -0.004 0.000 0.851 125 D CB -0.130 40.669 40.800 -0.000 0.000 0.943 125 D HN 0.647 nan 8.370 nan 0.000 0.488 126 S N -0.423 115.276 115.700 -0.003 0.000 2.470 126 S HA -0.022 4.441 4.470 -0.010 0.000 0.225 126 S C 1.109 175.704 174.600 -0.008 0.000 1.006 126 S CA 0.026 58.224 58.200 -0.002 0.000 0.934 126 S CB -0.306 62.897 63.200 0.006 0.000 0.778 126 S HN -0.028 nan 8.310 nan 0.000 0.517 127 T N 3.608 118.154 114.554 -0.013 0.000 2.831 127 T HA 0.141 4.485 4.350 -0.010 0.000 0.291 127 T C 0.842 175.526 174.700 -0.026 0.000 0.981 127 T CA -0.003 62.085 62.100 -0.021 0.000 1.174 127 T CB 0.535 69.385 68.868 -0.029 0.000 0.929 127 T HN 0.194 nan 8.240 nan 0.000 0.532 128 K N 1.055 121.437 120.400 -0.031 0.000 2.348 128 K HA 0.442 4.756 4.320 -0.010 0.000 0.194 128 K C 0.665 177.237 176.600 -0.048 0.000 1.052 128 K CA 0.141 56.402 56.287 -0.043 0.000 1.004 128 K CB 0.811 33.277 32.500 -0.057 0.000 0.873 128 K HN 0.690 nan 8.250 nan 0.000 0.523 129 A N 0.735 123.529 122.820 -0.043 0.000 2.610 129 A HA 0.728 5.042 4.320 -0.010 0.000 0.291 129 A C -1.585 175.975 177.584 -0.040 0.000 1.086 129 A CA -0.673 51.338 52.037 -0.043 0.000 0.677 129 A CB 1.222 20.190 19.000 -0.053 0.000 1.278 129 A HN 0.060 nan 8.150 nan 0.000 0.414 130 I N 0.936 121.483 120.570 -0.037 0.000 2.548 130 I HA 0.342 4.506 4.170 -0.010 0.000 0.287 130 I C -1.373 174.722 176.117 -0.037 0.000 1.103 130 I CA -0.574 60.701 61.300 -0.041 0.000 1.049 130 I CB 1.980 39.958 38.000 -0.036 0.000 1.232 130 I HN 0.560 nan 8.210 nan 0.000 0.429 131 L N 7.794 128.986 121.223 -0.052 0.000 2.262 131 L HA 0.560 4.894 4.340 -0.010 0.000 0.288 131 L C 0.233 177.061 176.870 -0.069 0.000 1.035 131 L CA 0.264 55.068 54.840 -0.060 0.000 0.820 131 L CB 1.125 43.136 42.059 -0.079 0.000 1.204 131 L HN 0.674 nan 8.230 nan 0.000 0.424 132 T N 2.042 116.569 114.554 -0.045 0.000 2.918 132 T HA 0.754 5.098 4.350 -0.010 0.000 0.283 132 T C -0.217 174.427 174.700 -0.093 0.000 1.001 132 T CA -0.792 61.268 62.100 -0.066 0.000 1.041 132 T CB 1.672 70.517 68.868 -0.037 0.000 1.028 132 T HN 0.369 nan 8.240 nan 0.000 0.511 133 V N 2.264 122.102 119.914 -0.127 0.000 2.531 133 V HA 0.381 4.495 4.120 -0.010 0.000 0.301 133 V C -0.574 175.426 176.094 -0.157 0.000 1.034 133 V CA -1.150 61.057 62.300 -0.155 0.000 0.865 133 V CB 1.790 33.509 31.823 -0.173 0.000 0.995 133 V HN 0.870 nan 8.190 nan 0.000 0.424 134 N N 4.148 122.754 118.700 -0.158 0.000 2.521 134 N HA 0.318 5.052 4.740 -0.010 0.000 0.236 134 N C -0.593 174.804 175.510 -0.188 0.000 1.067 134 N CA -0.315 52.637 53.050 -0.165 0.000 0.939 134 N CB 1.475 39.892 38.487 -0.117 0.000 1.201 134 N HN 0.495 nan 8.380 nan 0.000 0.511 135 L N 3.321 124.435 121.223 -0.181 0.000 2.367 135 L HA 0.169 4.503 4.340 -0.010 0.000 0.275 135 L C 1.006 177.771 176.870 -0.175 0.000 1.129 135 L CA 0.198 54.932 54.840 -0.177 0.000 0.839 135 L CB 0.193 42.169 42.059 -0.137 0.000 1.133 135 L HN 0.525 nan 8.230 nan 0.000 0.453 136 L N 4.830 125.949 121.223 -0.174 0.000 4.001 136 L HA -0.312 4.021 4.340 -0.010 0.000 0.413 136 L C 1.106 177.945 176.870 -0.051 0.000 1.185 136 L CA 0.447 55.259 54.840 -0.047 0.000 0.963 136 L CB -2.632 39.412 42.059 -0.026 0.000 1.976 136 L HN 1.054 nan 8.230 nan 0.000 0.939 137 G N -1.387 107.351 108.800 -0.103 0.000 2.213 137 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.226 137 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.226 137 G C 0.014 174.772 174.900 -0.235 0.000 0.992 137 G CA 0.254 45.289 45.100 -0.108 0.000 0.632 137 G HN 0.470 nan 8.290 nan 0.000 0.511 138 N N 2.421 120.955 118.700 -0.275 0.000 2.419 138 N HA 0.557 5.290 4.740 -0.010 0.000 0.264 138 N C -2.169 173.227 175.510 -0.189 0.000 1.031 138 N CA -1.784 51.104 53.050 -0.271 0.000 0.951 138 N CB 1.869 40.168 38.487 -0.313 0.000 1.101 138 N HN 0.180 nan 8.380 nan 0.000 0.488 139 P HA 0.082 nan 4.420 nan 0.000 0.274 139 P C -0.578 176.477 177.300 -0.408 0.000 1.231 139 P CA -0.183 62.830 63.100 -0.145 0.000 0.790 139 P CB 0.802 32.531 31.700 0.049 0.000 0.951 140 N N 1.560 119.794 118.700 -0.778 0.000 2.467 140 N HA 0.033 4.767 4.740 -0.010 0.000 0.262 140 N C 0.359 174.977 175.510 -1.487 0.000 1.234 140 N CA -0.176 52.222 53.050 -1.085 0.000 0.952 140 N CB 0.324 38.001 38.487 -1.350 0.000 1.158 140 N HN 0.400 nan 8.380 nan 0.000 0.463 141 N N 1.960 120.018 118.700 -1.069 0.000 2.508 141 N HA 0.029 4.763 4.740 -0.010 0.000 0.253 141 N C 0.229 175.151 175.510 -0.980 0.000 1.145 141 N CA 0.060 52.489 53.050 -1.035 0.000 0.973 141 N CB -0.379 37.879 38.487 -0.383 0.000 1.305 141 N HN 0.410 nan 8.380 nan 0.000 0.506 142 F N 0.772 120.047 119.950 -1.124 0.000 2.407 142 F HA -0.057 4.464 4.527 -0.011 0.000 0.299 142 F C 1.773 177.430 175.800 -0.238 0.000 1.097 142 F CA 0.312 57.936 58.000 -0.627 0.000 1.422 142 F CB 0.320 38.769 39.000 -0.918 0.000 1.067 142 F HN 0.327 nan 8.300 nan 0.000 0.539 143 D N 0.184 120.638 120.400 0.089 0.000 2.117 143 D HA -0.136 4.498 4.640 -0.010 0.000 0.198 143 D C 2.191 178.526 176.300 0.059 0.000 0.982 143 D CA 1.033 55.136 54.000 0.171 0.000 0.828 143 D CB -0.225 40.740 40.800 0.275 0.000 0.967 143 D HN 0.111 nan 8.370 nan 0.000 0.464 144 E N 0.382 120.577 120.200 -0.010 0.000 2.110 144 E HA -0.068 4.276 4.350 -0.010 0.000 0.193 144 E C 2.391 178.959 176.600 -0.054 0.000 0.988 144 E CA 0.225 56.603 56.400 -0.037 0.000 0.804 144 E CB -0.197 29.455 29.700 -0.079 0.000 0.745 144 E HN 0.402 nan 8.360 nan 0.000 0.458 145 I N 1.246 121.760 120.570 -0.093 0.000 2.163 145 I HA -0.261 3.903 4.170 -0.010 0.000 0.240 145 I C 1.868 177.982 176.117 -0.006 0.000 1.081 145 I CA 0.841 62.098 61.300 -0.072 0.000 1.353 145 I CB -0.351 37.580 38.000 -0.114 0.000 1.054 145 I HN 0.043 nan 8.210 nan 0.000 0.407 146 N N 1.126 119.848 118.700 0.036 0.000 2.205 146 N HA -0.183 4.551 4.740 -0.010 0.000 0.186 146 N C 1.743 177.272 175.510 0.031 0.000 1.015 146 N CA 1.233 54.314 53.050 0.052 0.000 0.862 146 N CB -0.191 38.349 38.487 0.088 0.000 0.986 146 N HN 0.386 nan 8.380 nan 0.000 0.429 147 K N 0.606 121.020 120.400 0.023 0.000 2.025 147 K HA 0.062 4.375 4.320 -0.010 0.000 0.207 147 K C 2.081 178.684 176.600 0.004 0.000 1.049 147 K CA 0.654 56.951 56.287 0.016 0.000 0.933 147 K CB -0.048 32.460 32.500 0.014 0.000 0.714 147 K HN 0.103 nan 8.250 nan 0.000 0.438 148 I N 1.032 121.597 120.570 -0.008 0.000 2.208 148 I HA -0.311 3.853 4.170 -0.010 0.000 0.245 148 I C 2.140 178.250 176.117 -0.012 0.000 1.097 148 I CA 1.358 62.648 61.300 -0.017 0.000 1.363 148 I CB -0.238 37.741 38.000 -0.034 0.000 1.051 148 I HN 0.186 nan 8.210 nan 0.000 0.413 149 I N 0.536 121.102 120.570 -0.006 0.000 2.353 149 I HA -0.089 4.074 4.170 -0.010 0.000 0.248 149 I C 1.520 177.638 176.117 0.001 0.000 1.119 149 I CA 0.780 62.078 61.300 -0.004 0.000 1.417 149 I CB -0.867 37.135 38.000 0.004 0.000 1.078 149 I HN 0.401 nan 8.210 nan 0.000 0.421 150 G N 1.432 110.237 108.800 0.007 0.000 2.395 150 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.292 150 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.292 150 G C 1.044 175.949 174.900 0.008 0.000 0.953 150 G CA 0.537 45.642 45.100 0.009 0.000 1.207 150 G HN 0.869 nan 8.290 nan 0.000 0.503 151 G N -0.563 108.243 108.800 0.010 0.000 2.267 151 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.257 151 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.257 151 G C 0.894 175.795 174.900 0.002 0.000 0.998 151 G CA 1.147 46.252 45.100 0.007 0.000 0.620 151 G HN 1.555 nan 8.290 nan 0.000 0.529 152 R N 0.718 121.218 120.500 -0.000 0.000 2.649 152 R HA 0.430 4.764 4.340 -0.010 0.000 0.270 152 R C -0.503 175.793 176.300 -0.007 0.000 1.105 152 R CA -0.196 55.902 56.100 -0.004 0.000 1.193 152 R CB 0.283 30.578 30.300 -0.007 0.000 1.120 152 R HN 0.073 nan 8.270 nan 0.000 0.561 153 D N 0.978 121.371 120.400 -0.011 0.000 2.600 153 D HA 0.214 4.848 4.640 -0.010 0.000 0.226 153 D C -0.640 175.647 176.300 -0.022 0.000 1.119 153 D CA 0.013 54.004 54.000 -0.016 0.000 1.051 153 D CB -0.496 40.293 40.800 -0.018 0.000 1.106 153 D HN 0.334 nan 8.370 nan 0.000 0.491 154 I N 2.917 123.475 120.570 -0.019 0.000 2.466 154 I HA 0.296 4.460 4.170 -0.010 0.000 0.289 154 I C 0.196 176.299 176.117 -0.022 0.000 1.026 154 I CA -1.006 60.280 61.300 -0.024 0.000 1.078 154 I CB 2.035 40.023 38.000 -0.020 0.000 1.249 154 I HN -0.064 nan 8.210 nan 0.000 0.429 155 I N 6.087 126.638 120.570 -0.033 0.000 2.441 155 I HA 0.160 4.324 4.170 -0.010 0.000 0.287 155 I C -0.356 175.748 176.117 -0.021 0.000 1.049 155 I CA -0.368 60.913 61.300 -0.031 0.000 1.381 155 I CB 1.333 39.303 38.000 -0.050 0.000 1.409 155 I HN 0.349 nan 8.210 nan 0.000 0.523 156 L N 8.368 129.586 121.223 -0.008 0.000 2.307 156 L HA 0.649 4.983 4.340 -0.010 0.000 0.284 156 L C -1.094 175.776 176.870 -0.001 0.000 1.023 156 L CA -0.003 54.842 54.840 0.009 0.000 0.810 156 L CB 1.025 43.107 42.059 0.038 0.000 1.231 156 L HN 0.448 nan 8.230 nan 0.000 0.423 157 L N 3.962 125.183 121.223 -0.002 0.000 2.350 157 L HA 0.645 4.979 4.340 -0.010 0.000 0.260 157 L C -0.829 176.034 176.870 -0.011 0.000 1.015 157 L CA -0.762 54.067 54.840 -0.019 0.000 0.821 157 L CB 2.368 44.404 42.059 -0.039 0.000 1.370 157 L HN 0.564 nan 8.230 nan 0.000 0.416 158 E N 0.566 120.743 120.200 -0.039 0.000 2.272 158 E HA 0.238 4.582 4.350 -0.010 0.000 0.269 158 E C -1.644 174.876 176.600 -0.134 0.000 0.877 158 E CA -0.742 55.623 56.400 -0.057 0.000 0.755 158 E CB 2.774 32.443 29.700 -0.051 0.000 1.192 158 E HN 0.361 nan 8.360 nan 0.000 0.422 159 D N 2.405 122.709 120.400 -0.159 0.000 2.443 159 D HA 0.108 4.742 4.640 -0.010 0.000 0.221 159 D C -0.443 175.696 176.300 -0.268 0.000 1.097 159 D CA -0.349 53.524 54.000 -0.211 0.000 0.865 159 D CB 0.603 41.276 40.800 -0.212 0.000 1.034 159 D HN 0.302 nan 8.370 nan 0.000 0.511 160 N N 2.556 121.014 118.700 -0.403 0.000 2.273 160 N HA 0.054 4.788 4.740 -0.010 0.000 0.231 160 N C 0.914 176.123 175.510 -0.502 0.000 1.134 160 N CA -0.249 52.487 53.050 -0.523 0.000 0.856 160 N CB -0.186 37.744 38.487 -0.929 0.000 1.068 160 N HN 0.353 nan 8.380 nan 0.000 0.510 161 C N -0.265 118.824 119.300 -0.351 0.000 2.422 161 C HA 0.018 4.471 4.460 -0.010 0.000 0.286 161 C C 1.889 176.718 174.990 -0.269 0.000 1.412 161 C CA 0.703 59.575 59.018 -0.244 0.000 1.786 161 C CB -0.731 26.882 27.740 -0.212 0.000 1.835 161 C HN 0.540 nan 8.230 nan 0.000 0.533 162 E N -0.752 119.230 120.200 -0.363 0.000 2.511 162 E HA 0.051 4.395 4.350 -0.010 0.000 0.209 162 E C 0.820 177.273 176.600 -0.246 0.000 0.986 162 E CA 0.054 56.126 56.400 -0.547 0.000 0.974 162 E CB 0.371 29.681 29.700 -0.651 0.000 1.030 162 E HN 0.410 nan 8.360 nan 0.000 0.490 163 S N 1.017 116.586 115.700 -0.218 0.000 2.592 163 S HA 0.229 4.693 4.470 -0.010 0.000 0.243 163 S C -0.041 174.424 174.600 -0.224 0.000 1.160 163 S CA -0.370 57.712 58.200 -0.197 0.000 1.145 163 S CB 0.141 63.243 63.200 -0.162 0.000 0.909 163 S HN 0.235 nan 8.310 nan 0.000 0.487 164 M N 1.941 121.398 119.600 -0.238 0.000 2.252 164 M HA 0.372 4.846 4.480 -0.010 0.000 0.348 164 M C 1.092 177.303 176.300 -0.147 0.000 1.334 164 M CA 1.615 56.908 55.300 -0.012 0.000 1.071 164 M CB -0.098 32.614 32.600 0.187 0.000 1.763 164 M HN 0.561 nan 8.290 nan 0.000 0.452 165 G N 2.888 111.790 108.800 0.171 0.000 2.175 165 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.244 165 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.244 165 G C 0.086 175.055 174.900 0.116 0.000 0.982 165 G CA 0.108 45.313 45.100 0.175 0.000 0.641 165 G HN 1.216 nan 8.290 nan 0.000 0.527 166 A N -0.033 122.835 122.820 0.080 0.000 2.332 166 A HA 0.849 5.162 4.320 -0.010 0.000 0.258 166 A C 0.776 178.469 177.584 0.181 0.000 1.087 166 A CA 1.207 53.302 52.037 0.097 0.000 0.802 166 A CB 0.546 19.569 19.000 0.039 0.000 1.042 166 A HN 1.838 nan 8.150 nan 0.000 0.489 167 T N -2.244 112.433 114.554 0.204 0.000 2.883 167 T HA 0.686 5.030 4.350 -0.010 0.000 0.296 167 T C -1.073 173.847 174.700 0.367 0.000 1.117 167 T CA -0.441 61.822 62.100 0.272 0.000 1.006 167 T CB 1.403 70.379 68.868 0.180 0.000 1.191 167 T HN 1.090 nan 8.240 nan 0.000 0.508 168 F N 1.749 121.871 119.950 0.286 0.000 2.653 168 F HA 0.496 5.017 4.527 -0.010 0.000 0.327 168 F C -0.255 175.716 175.800 0.285 0.000 1.195 168 F CA -0.614 57.526 58.000 0.233 0.000 0.993 168 F CB 1.044 40.144 39.000 0.166 0.000 1.259 168 F HN 0.769 nan 8.300 nan 0.000 0.478 169 N N 4.602 123.070 118.700 -0.386 0.000 2.735 169 N HA -0.291 4.443 4.740 -0.010 0.000 0.248 169 N C 0.240 175.751 175.510 0.001 0.000 1.083 169 N CA 1.352 54.263 53.050 -0.230 0.000 0.703 169 N CB -1.258 37.114 38.487 -0.192 0.000 1.005 169 N HN 0.895 nan 8.380 nan 0.000 0.550 170 N N -2.273 116.446 118.700 0.032 0.000 2.778 170 N HA -0.269 4.465 4.740 -0.010 0.000 0.249 170 N C -0.144 175.402 175.510 0.059 0.000 1.069 170 N CA 1.595 54.672 53.050 0.044 0.000 0.831 170 N CB -0.350 38.141 38.487 0.008 0.000 1.142 170 N HN 0.635 nan 8.380 nan 0.000 0.573 171 K N 0.718 121.205 120.400 0.144 0.000 2.164 171 K HA 0.392 4.705 4.320 -0.010 0.000 0.258 171 K C -0.355 176.295 176.600 0.084 0.000 0.951 171 K CA -0.534 55.762 56.287 0.014 0.000 0.844 171 K CB 1.447 33.868 32.500 -0.132 0.000 1.099 171 K HN 0.087 nan 8.250 nan 0.000 0.435 172 C N 3.543 122.816 119.300 -0.044 0.000 2.632 172 C HA 0.326 4.780 4.460 -0.010 0.000 0.415 172 C C 0.675 175.728 174.990 0.104 0.000 1.332 172 C CA -0.605 58.471 59.018 0.097 0.000 1.874 172 C CB -0.533 27.298 27.740 0.150 0.000 2.596 172 C HN 0.856 nan 8.230 nan 0.000 0.590 173 A N 3.342 126.359 122.820 0.330 0.000 2.531 173 A HA 0.458 4.771 4.320 -0.010 0.000 0.236 173 A C 1.407 179.061 177.584 0.116 0.000 1.062 173 A CA 0.790 53.032 52.037 0.341 0.000 0.760 173 A CB -0.365 18.785 19.000 0.250 0.000 0.995 173 A HN 2.180 nan 8.150 nan 0.000 0.501 174 G N 0.598 109.410 108.800 0.021 0.000 2.234 174 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.235 174 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.235 174 G C 0.900 175.787 174.900 -0.022 0.000 0.997 174 G CA 1.145 46.175 45.100 -0.117 0.000 0.623 174 G HN 2.155 nan 8.290 nan 0.000 0.514 175 T N -2.046 112.436 114.554 -0.119 0.000 3.134 175 T HA 0.571 4.915 4.350 -0.010 0.000 0.260 175 T C 1.576 176.009 174.700 -0.445 0.000 1.027 175 T CA 0.633 62.590 62.100 -0.238 0.000 0.913 175 T CB -0.259 68.457 68.868 -0.254 0.000 1.046 175 T HN 0.182 nan 8.240 nan 0.000 0.553 176 F N 2.271 122.020 119.950 -0.335 0.000 2.262 176 F HA 0.419 4.940 4.527 -0.011 0.000 0.292 176 F C 2.036 177.671 175.800 -0.276 0.000 1.081 176 F CA -0.073 57.675 58.000 -0.420 0.000 1.355 176 F CB -0.667 37.746 39.000 -0.980 0.000 1.069 176 F HN 0.335 nan 8.300 nan 0.000 0.506 177 G N 0.099 108.857 108.800 -0.070 0.000 2.599 177 G HA2 0.247 4.201 3.960 -0.010 0.000 0.264 177 G HA3 0.247 4.201 3.960 -0.010 0.000 0.264 177 G C 0.705 175.589 174.900 -0.027 0.000 1.200 177 G CA -0.421 44.660 45.100 -0.031 0.000 0.896 177 G HN 0.209 nan 8.290 nan 0.000 0.536 178 L N -0.418 120.797 121.223 -0.014 0.000 2.127 178 L HA 0.175 4.509 4.340 -0.010 0.000 0.211 178 L C 1.114 177.988 176.870 0.007 0.000 1.089 178 L CA 1.550 56.386 54.840 -0.006 0.000 0.757 178 L CB -0.350 41.703 42.059 -0.009 0.000 0.899 178 L HN 0.482 nan 8.230 nan 0.000 0.434 179 M N -2.057 117.543 119.600 0.001 0.000 2.575 179 M HA 0.591 5.064 4.480 -0.010 0.000 0.284 179 M C -0.399 175.900 176.300 -0.002 0.000 1.253 179 M CA -0.184 55.127 55.300 0.018 0.000 0.861 179 M CB 2.281 34.894 32.600 0.022 0.000 1.733 179 M HN -0.048 nan 8.290 nan 0.000 0.462 180 G N 0.638 109.453 108.800 0.025 0.000 2.662 180 G HA2 0.677 4.631 3.960 -0.010 0.000 0.302 180 G HA3 0.677 4.631 3.960 -0.010 0.000 0.302 180 G C -1.036 173.855 174.900 -0.014 0.000 1.389 180 G CA -0.545 44.533 45.100 -0.036 0.000 0.998 180 G HN 0.687 nan 8.290 nan 0.000 0.502 181 T N -1.047 113.409 114.554 -0.163 0.000 2.929 181 T HA 0.815 5.159 4.350 -0.010 0.000 0.284 181 T C -0.781 173.738 174.700 -0.303 0.000 1.014 181 T CA -0.645 61.397 62.100 -0.096 0.000 1.051 181 T CB 1.550 70.367 68.868 -0.086 0.000 1.028 181 T HN 0.212 nan 8.240 nan 0.000 0.485 182 F N 0.170 120.086 119.950 -0.057 0.000 2.603 182 F HA 0.723 5.243 4.527 -0.012 0.000 0.317 182 F C 0.383 176.185 175.800 0.004 0.000 1.066 182 F CA -0.916 57.068 58.000 -0.026 0.000 0.941 182 F CB 2.579 41.615 39.000 0.060 0.000 1.291 182 F HN 0.746 nan 8.300 nan 0.000 0.472 183 S N -0.086 115.757 115.700 0.239 0.000 2.536 183 S HA 0.570 5.034 4.470 -0.010 0.000 0.287 183 S C -0.463 174.304 174.600 0.279 0.000 1.101 183 S CA -0.368 57.947 58.200 0.191 0.000 0.950 183 S CB 1.220 64.464 63.200 0.073 0.000 1.056 183 S HN 0.701 nan 8.310 nan 0.000 0.481 184 S N 3.758 119.627 115.700 0.281 0.000 2.661 184 S HA 0.358 4.822 4.470 -0.010 0.000 0.245 184 S C -0.361 174.401 174.600 0.271 0.000 1.117 184 S CA -0.584 57.792 58.200 0.293 0.000 1.091 184 S CB -0.489 62.890 63.200 0.299 0.000 0.887 184 S HN 0.599 nan 8.310 nan 0.000 0.491 185 F N 2.072 122.089 119.950 0.111 0.000 2.389 185 F HA 0.405 4.924 4.527 -0.013 0.000 0.337 185 F C 1.488 177.349 175.800 0.102 0.000 1.112 185 F CA -1.139 56.918 58.000 0.095 0.000 1.192 185 F CB 0.407 39.433 39.000 0.043 0.000 1.185 185 F HN 0.239 nan 8.300 nan 0.000 0.552 186 Y N 2.951 122.595 120.300 -1.093 0.000 2.110 186 Y HA -0.440 4.112 4.550 0.003 0.000 0.258 186 Y C 2.573 178.186 175.900 -0.478 0.000 1.271 186 Y CA 3.270 60.839 58.100 -0.885 0.000 1.080 186 Y CB -0.798 36.989 38.460 -1.122 0.000 0.892 186 Y HN 0.652 nan 8.280 nan 0.000 0.510 187 S N -0.146 115.366 115.700 -0.313 0.000 2.527 187 S HA 0.053 4.517 4.470 -0.010 0.000 0.222 187 S C 0.945 175.618 174.600 0.123 0.000 0.985 187 S CA -0.224 57.981 58.200 0.009 0.000 0.921 187 S CB -0.162 63.217 63.200 0.298 0.000 0.772 187 S HN 0.288 nan 8.310 nan 0.000 0.529 188 K N 0.782 121.308 120.400 0.210 0.000 2.679 188 K HA 0.192 4.506 4.320 -0.010 0.000 0.280 188 K C 0.995 177.704 176.600 0.182 0.000 1.040 188 K CA -0.115 56.368 56.287 0.326 0.000 1.002 188 K CB -0.302 32.383 32.500 0.308 0.000 1.276 188 K HN 0.230 nan 8.250 nan 0.000 0.492 189 H N -0.130 119.112 119.070 0.287 0.000 2.321 189 H HA -0.022 4.529 4.556 -0.010 0.000 0.300 189 H C 0.797 176.326 175.328 0.335 0.000 1.087 189 H CA 1.688 57.913 56.048 0.295 0.000 1.319 189 H CB -0.126 29.825 29.762 0.315 0.000 1.379 189 H HN 0.435 nan 8.280 nan 0.000 0.501 190 I N -2.495 118.329 120.570 0.424 0.000 2.892 190 I HA 0.765 4.929 4.170 -0.010 0.000 0.306 190 I C -1.061 175.217 176.117 0.269 0.000 1.078 190 I CA -1.586 59.949 61.300 0.391 0.000 1.032 190 I CB 2.673 40.907 38.000 0.391 0.000 1.229 190 I HN -0.056 nan 8.210 nan 0.000 0.435 191 A N 2.494 125.473 122.820 0.265 0.000 2.353 191 A HA 0.659 4.973 4.320 -0.010 0.000 0.299 191 A C -0.004 177.800 177.584 0.366 0.000 1.089 191 A CA -0.218 51.928 52.037 0.182 0.000 0.736 191 A CB 1.066 20.002 19.000 -0.107 0.000 1.195 191 A HN 0.882 nan 8.150 nan 0.000 0.447 192 T N 0.257 114.968 114.554 0.261 0.000 3.331 192 T HA 0.451 4.795 4.350 -0.010 0.000 0.282 192 T C 0.939 175.789 174.700 0.250 0.000 1.010 192 T CA 0.561 62.811 62.100 0.250 0.000 0.928 192 T CB -0.983 67.923 68.868 0.064 0.000 1.154 192 T HN 0.990 nan 8.240 nan 0.000 0.516 193 M N -1.156 118.578 119.600 0.222 0.000 6.502 193 M HA -0.195 4.279 4.480 -0.010 0.000 0.144 193 M C -0.402 175.988 176.300 0.150 0.000 0.543 193 M CA 1.651 57.027 55.300 0.126 0.000 1.170 193 M CB -1.388 31.308 32.600 0.159 0.000 1.070 193 M HN 0.379 nan 8.290 nan 0.000 0.257 194 E N 0.795 121.112 120.200 0.196 0.000 2.317 194 E HA 0.717 5.061 4.350 -0.010 0.000 0.270 194 E C -0.399 176.314 176.600 0.188 0.000 0.885 194 E CA 0.202 56.757 56.400 0.259 0.000 0.760 194 E CB 2.512 32.337 29.700 0.210 0.000 1.227 194 E HN 0.590 nan 8.360 nan 0.000 0.434 195 G N -0.064 108.850 108.800 0.190 0.000 2.429 195 G HA2 0.514 4.468 3.960 -0.010 0.000 0.300 195 G HA3 0.514 4.468 3.960 -0.010 0.000 0.300 195 G C -1.098 173.891 174.900 0.149 0.000 1.598 195 G CA -0.127 45.062 45.100 0.148 0.000 0.863 195 G HN 0.626 nan 8.290 nan 0.000 0.614 196 G N -1.426 107.442 108.800 0.112 0.000 2.684 196 G HA2 0.717 4.671 3.960 -0.010 0.000 0.290 196 G HA3 0.717 4.671 3.960 -0.010 0.000 0.290 196 G C -1.441 173.479 174.900 0.034 0.000 1.425 196 G CA -0.247 44.910 45.100 0.095 0.000 0.822 196 G HN 1.280 nan 8.290 nan 0.000 0.482 197 C N -0.528 118.777 119.300 0.008 0.000 3.173 197 C HA 0.737 5.191 4.460 -0.010 0.000 0.310 197 C C -0.712 174.287 174.990 0.016 0.000 1.306 197 C CA -0.511 58.415 59.018 -0.154 0.000 1.426 197 C CB 1.286 28.603 27.740 -0.706 0.000 1.800 197 C HN 0.651 nan 8.230 nan 0.000 0.470 198 I N 2.527 123.094 120.570 -0.004 0.000 2.545 198 I HA 0.643 4.807 4.170 -0.010 0.000 0.292 198 I C -0.378 175.805 176.117 0.111 0.000 1.040 198 I CA -0.577 60.781 61.300 0.095 0.000 1.068 198 I CB 1.721 39.765 38.000 0.072 0.000 1.251 198 I HN 0.489 nan 8.210 nan 0.000 0.424 199 V N 1.426 121.448 119.914 0.181 0.000 2.815 199 V HA 0.898 5.012 4.120 -0.010 0.000 0.314 199 V C -0.446 175.733 176.094 0.142 0.000 1.064 199 V CA -0.310 62.090 62.300 0.166 0.000 0.952 199 V CB 1.819 33.766 31.823 0.205 0.000 1.020 199 V HN 0.853 nan 8.190 nan 0.000 0.439 200 T N 0.098 114.739 114.554 0.146 0.000 2.840 200 T HA 0.416 4.760 4.350 -0.010 0.000 0.317 200 T C -0.769 174.016 174.700 0.141 0.000 1.401 200 T CA -0.245 61.936 62.100 0.134 0.000 1.028 200 T CB 2.195 71.165 68.868 0.169 0.000 1.317 200 T HN 0.834 nan 8.240 nan 0.000 0.495 201 D N 0.865 121.312 120.400 0.078 0.000 2.379 201 D HA 0.156 4.790 4.640 -0.010 0.000 0.208 201 D C -0.135 176.260 176.300 0.158 0.000 1.065 201 D CA 0.090 54.085 54.000 -0.008 0.000 0.848 201 D CB 0.463 41.223 40.800 -0.066 0.000 0.949 201 D HN 0.485 nan 8.370 nan 0.000 0.509 202 D N 1.450 121.974 120.400 0.205 0.000 2.313 202 D HA -0.015 4.619 4.640 -0.010 0.000 0.239 202 D C 1.021 177.403 176.300 0.137 0.000 1.142 202 D CA -0.047 54.045 54.000 0.154 0.000 0.847 202 D CB 1.591 42.436 40.800 0.076 0.000 1.082 202 D HN 0.022 nan 8.370 nan 0.000 0.480 203 E N 3.205 123.454 120.200 0.082 0.000 2.106 203 E HA -0.204 4.140 4.350 -0.010 0.000 0.192 203 E C 1.394 177.770 176.600 -0.373 0.000 0.984 203 E CA 0.823 57.070 56.400 -0.255 0.000 0.806 203 E CB 0.226 29.826 29.700 -0.167 0.000 0.750 203 E HN 0.684 nan 8.360 nan 0.000 0.458 204 E N 0.267 120.359 120.200 -0.179 0.000 2.051 204 E HA -0.199 4.145 4.350 -0.010 0.000 0.192 204 E C 2.060 178.641 176.600 -0.032 0.000 0.991 204 E CA 1.156 57.490 56.400 -0.110 0.000 0.799 204 E CB -0.040 29.646 29.700 -0.023 0.000 0.748 204 E HN 0.261 nan 8.360 nan 0.000 0.449 205 I N 0.962 121.536 120.570 0.007 0.000 2.286 205 I HA -0.232 3.932 4.170 -0.010 0.000 0.248 205 I C 2.341 178.497 176.117 0.065 0.000 1.115 205 I CA 1.165 62.495 61.300 0.049 0.000 1.392 205 I CB -1.305 36.732 38.000 0.061 0.000 1.065 205 I HN 0.333 nan 8.210 nan 0.000 0.418 206 Y N 1.708 121.917 120.300 -0.151 0.000 2.163 206 Y HA -0.231 4.312 4.550 -0.011 0.000 0.288 206 Y C 2.743 178.608 175.900 -0.058 0.000 1.136 206 Y CA 1.801 59.779 58.100 -0.203 0.000 1.147 206 Y CB -0.844 37.218 38.460 -0.662 0.000 0.987 206 Y HN 0.316 nan 8.280 nan 0.000 0.509 207 H N -0.720 118.133 119.070 -0.362 0.000 2.389 207 H HA -0.114 4.435 4.556 -0.011 0.000 0.299 207 H C 2.316 177.516 175.328 -0.213 0.000 1.081 207 H CA 1.172 56.990 56.048 -0.383 0.000 1.345 207 H CB -0.013 29.641 29.762 -0.179 0.000 1.393 207 H HN 0.332 nan 8.280 nan 0.000 0.520 208 I N 0.795 121.389 120.570 0.039 0.000 2.226 208 I HA -0.291 3.873 4.170 -0.010 0.000 0.245 208 I C 2.119 178.259 176.117 0.037 0.000 1.100 208 I CA 1.039 62.379 61.300 0.066 0.000 1.374 208 I CB -0.163 37.914 38.000 0.127 0.000 1.057 208 I HN 0.243 nan 8.210 nan 0.000 0.413 209 L N 0.118 121.344 121.223 0.005 0.000 2.042 209 L HA -0.246 4.088 4.340 -0.010 0.000 0.210 209 L C 2.501 179.348 176.870 -0.038 0.000 1.076 209 L CA 1.377 56.221 54.840 0.007 0.000 0.749 209 L CB -0.543 41.529 42.059 0.021 0.000 0.893 209 L HN 0.289 nan 8.230 nan 0.000 0.432 210 L N -1.214 119.924 121.223 -0.142 0.000 2.191 210 L HA -0.263 4.071 4.340 -0.010 0.000 0.212 210 L C 2.753 179.616 176.870 -0.013 0.000 1.103 210 L CA 0.873 55.642 54.840 -0.117 0.000 0.769 210 L CB -0.518 41.393 42.059 -0.248 0.000 0.908 210 L HN 0.492 nan 8.230 nan 0.000 0.438 211 C N 0.750 120.043 119.300 -0.013 0.000 2.544 211 C HA -0.034 4.420 4.460 -0.010 0.000 0.280 211 C C 2.663 177.653 174.990 -0.000 0.000 1.295 211 C CA 0.355 59.392 59.018 0.033 0.000 1.702 211 C CB -0.492 27.255 27.740 0.012 0.000 2.090 211 C HN 0.570 nan 8.230 nan 0.000 0.493 212 I N 0.125 120.700 120.570 0.008 0.000 3.001 212 I HA 0.033 4.197 4.170 -0.010 0.000 0.268 212 I C 2.456 178.597 176.117 0.040 0.000 1.267 212 I CA 1.276 62.587 61.300 0.018 0.000 1.472 212 I CB -0.725 37.336 38.000 0.102 0.000 1.089 212 I HN 0.323 nan 8.210 nan 0.000 0.468 213 R N 2.397 122.903 120.500 0.010 0.000 2.115 213 R HA 0.117 4.450 4.340 -0.010 0.000 0.226 213 R C 0.737 176.959 176.300 -0.130 0.000 1.100 213 R CA 1.115 57.208 56.100 -0.012 0.000 0.980 213 R CB 0.075 30.376 30.300 0.002 0.000 0.875 213 R HN 0.477 nan 8.270 nan 0.000 0.445 214 A N 0.540 123.230 122.820 -0.217 0.000 2.893 214 A HA 0.347 4.661 4.320 -0.010 0.000 0.333 214 A C -0.865 176.218 177.584 -0.834 0.000 1.152 214 A CA -0.632 51.094 52.037 -0.518 0.000 0.782 214 A CB 0.123 18.988 19.000 -0.224 0.000 1.108 214 A HN 0.595 nan 8.150 nan 0.000 0.469 215 H N 0.414 119.171 119.070 -0.520 0.000 3.631 215 H HA -0.245 4.305 4.556 -0.011 0.000 0.202 215 H C 1.396 176.617 175.328 -0.179 0.000 1.029 215 H CA 1.575 57.358 56.048 -0.442 0.000 1.208 215 H CB -1.469 27.869 29.762 -0.707 0.000 1.124 215 H HN 2.029 nan 8.280 nan 0.000 0.329 216 G N 0.022 108.769 108.800 -0.089 0.000 2.198 216 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.260 216 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.260 216 G C 0.302 175.341 174.900 0.232 0.000 1.025 216 G CA 1.030 46.155 45.100 0.041 0.000 0.769 216 G HN 0.640 nan 8.290 nan 0.000 0.507 217 W N -0.682 120.688 121.300 0.117 0.000 2.181 217 W HA 0.728 5.382 4.660 -0.010 0.000 0.415 217 W C 1.113 177.546 176.519 -0.142 0.000 1.689 217 W CA -0.123 57.157 57.345 -0.108 0.000 1.859 217 W CB -0.314 29.030 29.460 -0.195 0.000 1.425 217 W HN 0.485 nan 8.180 nan 0.000 0.713 218 T N -2.714 111.852 114.554 0.021 0.000 3.023 218 T HA 0.181 4.525 4.350 -0.010 0.000 0.253 218 T C 1.423 175.968 174.700 -0.259 0.000 1.038 218 T CA -0.125 61.909 62.100 -0.110 0.000 0.962 218 T CB -0.138 68.635 68.868 -0.159 0.000 1.018 218 T HN 0.459 nan 8.240 nan 0.000 0.521 219 R N 1.922 122.073 120.500 -0.582 0.000 2.133 219 R HA -0.097 4.237 4.340 -0.010 0.000 0.247 219 R C 0.930 177.007 176.300 -0.371 0.000 1.151 219 R CA 1.986 57.653 56.100 -0.721 0.000 0.971 219 R CB -0.489 28.915 30.300 -1.492 0.000 0.866 219 R HN 0.549 nan 8.270 nan 0.000 0.447 220 N N -0.213 118.392 118.700 -0.159 0.000 2.251 220 N HA 0.155 4.889 4.740 -0.010 0.000 0.217 220 N C -0.526 174.907 175.510 -0.129 0.000 1.124 220 N CA -0.080 52.925 53.050 -0.076 0.000 0.843 220 N CB 0.497 39.016 38.487 0.052 0.000 1.024 220 N HN 0.013 nan 8.380 nan 0.000 0.501 221 L N 1.413 122.531 121.223 -0.175 0.000 2.343 221 L HA 0.496 4.829 4.340 -0.010 0.000 0.275 221 L C -1.989 174.743 176.870 -0.229 0.000 1.056 221 L CA -2.088 52.591 54.840 -0.269 0.000 0.804 221 L CB 0.984 42.894 42.059 -0.248 0.000 1.203 221 L HN -0.095 nan 8.230 nan 0.000 0.440 222 P HA 0.056 nan 4.420 nan 0.000 0.274 222 P C -0.014 177.207 177.300 -0.131 0.000 1.237 222 P CA -0.513 62.499 63.100 -0.147 0.000 0.793 222 P CB 0.992 32.630 31.700 -0.105 0.000 0.977 223 K N 1.747 122.097 120.400 -0.083 0.000 2.059 223 K HA -0.163 4.151 4.320 -0.010 0.000 0.212 223 K C 0.716 177.284 176.600 -0.053 0.000 1.050 223 K CA 1.613 57.860 56.287 -0.067 0.000 0.927 223 K CB -0.057 32.416 32.500 -0.045 0.000 0.714 223 K HN 0.251 nan 8.250 nan 0.000 0.447 224 K N 1.009 121.390 120.400 -0.032 0.000 2.293 224 K HA 0.120 4.434 4.320 -0.010 0.000 0.267 224 K C -1.504 175.099 176.600 0.004 0.000 1.010 224 K CA -0.626 55.658 56.287 -0.005 0.000 0.875 224 K CB 0.834 33.345 32.500 0.019 0.000 1.106 224 K HN 0.404 nan 8.250 nan 0.000 0.450 225 N N 1.384 120.086 118.700 0.004 0.000 2.610 225 N HA 0.219 4.953 4.740 -0.010 0.000 0.264 225 N C -0.227 175.381 175.510 0.164 0.000 1.348 225 N CA -0.874 52.194 53.050 0.029 0.000 0.819 225 N CB 1.103 39.425 38.487 -0.274 0.000 1.521 225 N HN 0.073 nan 8.380 nan 0.000 0.497 226 K N 0.240 120.897 120.400 0.427 0.000 2.525 226 K HA 0.098 4.411 4.320 -0.010 0.000 0.192 226 K C 0.667 177.349 176.600 0.136 0.000 1.029 226 K CA 0.378 56.794 56.287 0.216 0.000 1.029 226 K CB -0.218 32.357 32.500 0.124 0.000 0.814 226 K HN 0.484 nan 8.250 nan 0.000 0.503 227 V N 0.312 120.293 119.914 0.111 0.000 2.521 227 V HA -0.086 4.028 4.120 -0.010 0.000 0.239 227 V C 2.085 178.198 176.094 0.032 0.000 1.053 227 V CA 1.975 64.311 62.300 0.061 0.000 1.073 227 V CB 0.124 31.968 31.823 0.034 0.000 0.746 227 V HN 0.401 nan 8.190 nan 0.000 0.476 228 T N -3.543 111.016 114.554 0.008 0.000 3.010 228 T HA 0.501 4.845 4.350 -0.010 0.000 0.257 228 T C 1.265 175.966 174.700 0.001 0.000 1.020 228 T CA 1.225 63.324 62.100 -0.002 0.000 0.938 228 T CB 1.099 69.951 68.868 -0.025 0.000 1.049 228 T HN 0.899 nan 8.240 nan 0.000 0.522 229 G N 1.345 110.151 108.800 0.010 0.000 3.675 229 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.275 229 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.275 229 G C -0.357 174.542 174.900 -0.001 0.000 1.648 229 G CA -0.189 44.919 45.100 0.013 0.000 1.093 229 G HN 0.932 nan 8.290 nan 0.000 0.617 230 V N 2.505 122.413 119.914 -0.009 0.000 2.407 230 V HA 0.494 4.608 4.120 -0.010 0.000 0.291 230 V C 0.277 176.352 176.094 -0.031 0.000 1.018 230 V CA -0.692 61.597 62.300 -0.018 0.000 0.842 230 V CB 1.458 33.275 31.823 -0.010 0.000 0.996 230 V HN 0.580 nan 8.190 nan 0.000 0.426 231 K N 2.448 122.819 120.400 -0.048 0.000 2.401 231 K HA 0.269 4.583 4.320 -0.010 0.000 0.278 231 K C 0.719 177.291 176.600 -0.047 0.000 1.018 231 K CA 0.147 56.398 56.287 -0.061 0.000 0.981 231 K CB 0.786 33.233 32.500 -0.088 0.000 0.933 231 K HN 0.730 nan 8.250 nan 0.000 0.477 232 S N 1.061 116.736 115.700 -0.043 0.000 2.587 232 S HA -0.053 4.410 4.470 -0.010 0.000 0.260 232 S C 0.411 174.993 174.600 -0.030 0.000 1.353 232 S CA -0.090 58.093 58.200 -0.027 0.000 0.995 232 S CB 0.545 63.734 63.200 -0.018 0.000 0.912 232 S HN 0.565 nan 8.310 nan 0.000 0.568 233 D N -0.063 120.327 120.400 -0.016 0.000 2.392 233 D HA 0.178 4.812 4.640 -0.010 0.000 0.206 233 D C -0.379 175.921 176.300 0.001 0.000 1.046 233 D CA 0.175 54.165 54.000 -0.015 0.000 0.865 233 D CB 0.024 40.817 40.800 -0.013 0.000 0.969 233 D HN 0.593 nan 8.370 nan 0.000 0.509 234 D N 1.226 121.636 120.400 0.017 0.000 2.416 234 D HA 0.007 4.641 4.640 -0.010 0.000 0.240 234 D C 1.135 177.480 176.300 0.075 0.000 1.250 234 D CA 0.166 54.198 54.000 0.053 0.000 0.967 234 D CB 0.448 41.288 40.800 0.067 0.000 1.059 234 D HN 0.098 nan 8.370 nan 0.000 0.512 235 Q N 2.260 122.102 119.800 0.070 0.000 2.234 235 Q HA -0.196 4.138 4.340 -0.010 0.000 0.206 235 Q C 1.403 177.497 176.000 0.158 0.000 0.980 235 Q CA 0.804 56.639 55.803 0.053 0.000 0.869 235 Q CB -0.075 28.676 28.738 0.021 0.000 0.912 235 Q HN 0.556 nan 8.270 nan 0.000 0.436 236 F N 1.764 121.764 119.950 0.084 0.000 2.154 236 F HA -0.231 4.291 4.527 -0.010 0.000 0.301 236 F C 1.754 177.643 175.800 0.147 0.000 1.087 236 F CA 1.781 59.844 58.000 0.106 0.000 1.274 236 F CB 0.199 39.209 39.000 0.016 0.000 1.009 236 F HN 0.078 nan 8.300 nan 0.000 0.485 237 E N -1.210 119.111 120.200 0.202 0.000 2.110 237 E HA -0.111 4.233 4.350 -0.010 0.000 0.193 237 E C 1.942 178.583 176.600 0.068 0.000 0.950 237 E CA 0.683 57.159 56.400 0.125 0.000 0.840 237 E CB -0.318 29.441 29.700 0.098 0.000 0.809 237 E HN 0.130 nan 8.360 nan 0.000 0.465 238 E N 1.226 121.430 120.200 0.007 0.000 2.097 238 E HA -0.159 4.185 4.350 -0.010 0.000 0.196 238 E C 1.701 178.170 176.600 -0.220 0.000 1.000 238 E CA 1.463 57.807 56.400 -0.093 0.000 0.804 238 E CB -0.186 29.458 29.700 -0.093 0.000 0.740 238 E HN -0.006 nan 8.360 nan 0.000 0.454 239 S N -1.006 114.531 115.700 -0.270 0.000 2.603 239 S HA -0.009 4.455 4.470 -0.010 0.000 0.229 239 S C -0.106 173.821 174.600 -1.121 0.000 0.972 239 S CA 0.354 58.124 58.200 -0.718 0.000 0.935 239 S CB -0.143 62.564 63.200 -0.821 0.000 0.769 239 S HN 0.245 nan 8.310 nan 0.000 0.536 240 F N 1.114 120.872 119.950 -0.321 0.000 2.749 240 F HA 0.415 4.936 4.527 -0.011 0.000 0.380 240 F C 0.159 175.616 175.800 -0.572 0.000 1.365 240 F CA -0.733 57.046 58.000 -0.368 0.000 1.186 240 F CB 0.388 39.289 39.000 -0.164 0.000 1.080 240 F HN -0.183 nan 8.300 nan 0.000 0.513 241 K N 1.282 121.351 120.400 -0.552 0.000 2.213 241 K HA 0.564 4.878 4.320 -0.010 0.000 0.270 241 K C -1.406 174.771 176.600 -0.706 0.000 1.002 241 K CA -0.437 55.593 56.287 -0.429 0.000 0.868 241 K CB 0.954 33.332 32.500 -0.204 0.000 1.093 241 K HN 0.056 nan 8.250 nan 0.000 0.454 242 F N 3.574 123.563 119.950 0.065 0.000 2.426 242 F HA 0.176 4.696 4.527 -0.011 0.000 0.348 242 F C 1.022 176.821 175.800 -0.002 0.000 1.124 242 F CA -0.750 57.275 58.000 0.042 0.000 1.008 242 F CB 1.607 40.622 39.000 0.025 0.000 1.139 242 F HN 0.310 nan 8.300 nan 0.000 0.452 243 V N 0.443 120.422 119.914 0.108 0.000 3.562 243 V HA 0.467 4.580 4.120 -0.010 0.000 0.270 243 V C -0.096 175.966 176.094 -0.053 0.000 1.418 243 V CA 0.001 62.315 62.300 0.023 0.000 1.033 243 V CB 0.149 31.970 31.823 -0.003 0.000 0.820 243 V HN 0.563 nan 8.190 nan 0.000 0.441 244 L N 1.019 122.179 121.223 -0.105 0.000 2.424 244 L HA 0.599 4.933 4.340 -0.010 0.000 0.258 244 L C -2.875 173.796 176.870 -0.333 0.000 0.995 244 L CA -1.670 52.973 54.840 -0.328 0.000 0.821 244 L CB 3.083 44.905 42.059 -0.395 0.000 1.383 244 L HN -0.064 nan 8.230 nan 0.000 0.410 245 P HA 0.200 nan 4.420 nan 0.000 0.266 245 P C -0.219 176.839 177.300 -0.405 0.000 1.586 245 P CA 0.014 62.897 63.100 -0.362 0.000 1.088 245 P CB 0.780 32.316 31.700 -0.274 0.000 1.584 246 G N 1.849 110.428 108.800 -0.368 0.000 2.890 246 G HA2 0.636 4.590 3.960 -0.010 0.000 0.189 246 G HA3 0.636 4.590 3.960 -0.010 0.000 0.189 246 G C -1.260 173.256 174.900 -0.641 0.000 1.342 246 G CA -0.431 44.440 45.100 -0.382 0.000 1.026 246 G HN 0.287 nan 8.290 nan 0.000 0.579 247 Y N -1.998 118.207 120.300 -0.158 0.000 2.805 247 Y HA 0.494 5.038 4.550 -0.010 0.000 0.323 247 Y C -0.331 175.338 175.900 -0.386 0.000 1.279 247 Y CA -1.072 56.907 58.100 -0.202 0.000 1.103 247 Y CB 1.786 40.176 38.460 -0.117 0.000 1.324 247 Y HN 0.409 nan 8.280 nan 0.000 0.498 248 N N 0.932 119.537 118.700 -0.158 0.000 2.626 248 N HA 0.344 5.078 4.740 -0.010 0.000 0.242 248 N C -0.948 174.491 175.510 -0.118 0.000 1.005 248 N CA -0.373 52.472 53.050 -0.340 0.000 0.905 248 N CB 1.097 39.373 38.487 -0.352 0.000 1.128 248 N HN 0.568 nan 8.380 nan 0.000 0.512 249 V N 0.844 120.701 119.914 -0.094 0.000 3.017 249 V HA 0.504 4.618 4.120 -0.010 0.000 0.354 249 V C 0.464 176.544 176.094 -0.023 0.000 1.389 249 V CA -0.699 61.571 62.300 -0.051 0.000 1.163 249 V CB -0.653 31.126 31.823 -0.073 0.000 1.178 249 V HN 0.294 nan 8.190 nan 0.000 0.547 250 R N 2.903 123.390 120.500 -0.022 0.000 2.570 250 R HA 0.332 4.666 4.340 -0.010 0.000 0.277 250 R C -2.141 174.186 176.300 0.045 0.000 1.039 250 R CA -0.845 55.269 56.100 0.023 0.000 1.065 250 R CB 0.551 30.877 30.300 0.042 0.000 0.964 250 R HN 0.418 nan 8.270 nan 0.000 0.428 251 P HA 0.171 nan 4.420 nan 0.000 0.281 251 P C -0.621 176.730 177.300 0.084 0.000 1.281 251 P CA -0.469 62.672 63.100 0.070 0.000 0.811 251 P CB 0.772 32.517 31.700 0.075 0.000 1.154 252 L N 0.531 121.803 121.223 0.083 0.000 2.334 252 L HA 0.201 4.535 4.340 -0.010 0.000 0.277 252 L C 2.034 178.966 176.870 0.103 0.000 1.075 252 L CA -0.300 54.601 54.840 0.101 0.000 0.804 252 L CB 0.697 42.812 42.059 0.095 0.000 1.174 252 L HN 0.394 nan 8.230 nan 0.000 0.438 253 E N 1.856 122.141 120.200 0.143 0.000 2.130 253 E HA -0.255 4.089 4.350 -0.010 0.000 0.196 253 E C 1.932 178.600 176.600 0.112 0.000 0.998 253 E CA 1.900 58.401 56.400 0.169 0.000 0.806 253 E CB 0.022 29.851 29.700 0.215 0.000 0.738 253 E HN 0.580 nan 8.360 nan 0.000 0.459 254 M N -0.517 119.135 119.600 0.087 0.000 2.108 254 M HA -0.185 4.289 4.480 -0.010 0.000 0.261 254 M C 2.185 178.441 176.300 -0.073 0.000 1.066 254 M CA 1.746 57.044 55.300 -0.004 0.000 1.107 254 M CB -0.042 32.578 32.600 0.034 0.000 1.356 254 M HN 0.061 nan 8.290 nan 0.000 0.406 255 S N -0.021 115.664 115.700 -0.025 0.000 2.399 255 S HA -0.086 4.378 4.470 -0.010 0.000 0.231 255 S C 1.844 176.319 174.600 -0.208 0.000 1.022 255 S CA 1.235 59.394 58.200 -0.069 0.000 0.983 255 S CB -0.741 62.459 63.200 -0.001 0.000 0.803 255 S HN 0.718 nan 8.310 nan 0.000 0.480 256 G N 1.468 110.186 108.800 -0.136 0.000 2.404 256 G HA2 -0.015 3.939 3.960 -0.010 0.000 0.215 256 G HA3 -0.015 3.939 3.960 -0.010 0.000 0.215 256 G C 1.586 176.353 174.900 -0.221 0.000 1.174 256 G CA 0.814 45.811 45.100 -0.171 0.000 0.780 256 G HN 0.567 nan 8.290 nan 0.000 0.537 257 A N 0.950 123.641 122.820 -0.214 0.000 1.858 257 A HA 0.003 4.317 4.320 -0.010 0.000 0.216 257 A C 2.404 179.765 177.584 -0.372 0.000 1.190 257 A CA 1.473 53.251 52.037 -0.432 0.000 0.617 257 A CB -0.459 18.075 19.000 -0.777 0.000 0.827 257 A HN 0.366 nan 8.150 nan 0.000 0.443 258 I N -0.044 120.301 120.570 -0.374 0.000 2.335 258 I HA -0.208 3.956 4.170 -0.010 0.000 0.251 258 I C 2.628 178.550 176.117 -0.326 0.000 1.129 258 I CA 1.018 62.059 61.300 -0.432 0.000 1.402 258 I CB -0.579 37.163 38.000 -0.429 0.000 1.069 258 I HN 0.395 nan 8.210 nan 0.000 0.424 259 G N 1.159 109.722 108.800 -0.396 0.000 2.440 259 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.218 259 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.218 259 G C 1.696 176.540 174.900 -0.093 0.000 1.154 259 G CA 0.672 45.474 45.100 -0.495 0.000 0.767 259 G HN 0.344 nan 8.290 nan 0.000 0.552 260 I N 0.468 121.011 120.570 -0.046 0.000 2.361 260 I HA -0.087 4.077 4.170 -0.010 0.000 0.251 260 I C 2.584 178.711 176.117 0.017 0.000 1.133 260 I CA 0.821 62.197 61.300 0.126 0.000 1.413 260 I CB 0.042 38.101 38.000 0.099 0.000 1.073 260 I HN 0.068 nan 8.210 nan 0.000 0.424 261 E N 0.350 120.502 120.200 -0.080 0.000 2.112 261 E HA -0.152 4.191 4.350 -0.010 0.000 0.190 261 E C 2.183 178.730 176.600 -0.087 0.000 0.979 261 E CA 0.785 57.123 56.400 -0.104 0.000 0.814 261 E CB -0.280 29.312 29.700 -0.180 0.000 0.762 261 E HN 0.495 nan 8.360 nan 0.000 0.460 262 Q N 0.430 120.196 119.800 -0.057 0.000 2.096 262 Q HA -0.079 4.255 4.340 -0.010 0.000 0.204 262 Q C 2.479 178.432 176.000 -0.078 0.000 0.982 262 Q CA 0.799 56.593 55.803 -0.013 0.000 0.850 262 Q CB -0.294 28.517 28.738 0.122 0.000 0.901 262 Q HN 0.337 nan 8.270 nan 0.000 0.422 263 L N 0.723 121.953 121.223 0.012 0.000 2.131 263 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 263 L C 2.347 179.128 176.870 -0.148 0.000 1.092 263 L CA 1.038 55.851 54.840 -0.046 0.000 0.759 263 L CB -0.316 41.752 42.059 0.016 0.000 0.903 263 L HN 0.191 nan 8.230 nan 0.000 0.435 264 K N 0.377 120.701 120.400 -0.126 0.000 2.148 264 K HA -0.142 4.172 4.320 -0.010 0.000 0.204 264 K C 1.708 178.188 176.600 -0.200 0.000 1.050 264 K CA 1.052 57.257 56.287 -0.136 0.000 0.942 264 K CB -0.035 32.409 32.500 -0.093 0.000 0.724 264 K HN 0.359 nan 8.250 nan 0.000 0.446 265 K N 0.605 120.814 120.400 -0.319 0.000 2.404 265 K HA 0.042 4.356 4.320 -0.010 0.000 0.194 265 K C 1.732 177.845 176.600 -0.813 0.000 1.023 265 K CA -0.131 55.836 56.287 -0.533 0.000 1.094 265 K CB 0.106 32.202 32.500 -0.675 0.000 0.841 265 K HN -0.051 nan 8.250 nan 0.000 0.523 266 L N 2.476 123.360 121.223 -0.566 0.000 1.997 266 L HA -0.181 4.153 4.340 -0.010 0.000 0.216 266 L C -1.149 175.642 176.870 -0.132 0.000 1.074 266 L CA 2.149 56.771 54.840 -0.363 0.000 0.763 266 L CB -0.901 41.051 42.059 -0.179 0.000 0.890 266 L HN 0.040 nan 8.230 nan 0.000 0.434 267 P HA -0.241 nan 4.420 nan 0.000 0.215 267 P C 1.505 178.837 177.300 0.054 0.000 1.157 267 P CA 1.928 65.014 63.100 -0.023 0.000 0.874 267 P CB -0.263 31.404 31.700 -0.055 0.000 0.790 268 R N -0.502 120.020 120.500 0.038 0.000 2.073 268 R HA -0.140 4.193 4.340 -0.010 0.000 0.234 268 R C 2.233 178.726 176.300 0.321 0.000 1.134 268 R CA 1.685 57.874 56.100 0.148 0.000 0.952 268 R CB -1.242 29.134 30.300 0.126 0.000 0.850 268 R HN 0.161 nan 8.270 nan 0.000 0.433 269 F N 0.808 120.810 119.950 0.085 0.000 2.065 269 F HA -0.279 4.241 4.527 -0.011 0.000 0.298 269 F C 2.451 178.334 175.800 0.138 0.000 1.112 269 F CA 0.286 58.351 58.000 0.109 0.000 1.212 269 F CB -0.192 38.890 39.000 0.138 0.000 0.975 269 F HN 0.054 nan 8.300 nan 0.000 0.476 270 I N -0.020 120.773 120.570 0.372 0.000 2.099 270 I HA -0.301 3.863 4.170 -0.010 0.000 0.239 270 I C 2.653 178.915 176.117 0.242 0.000 1.066 270 I CA 1.266 62.742 61.300 0.294 0.000 1.324 270 I CB -1.679 36.450 38.000 0.215 0.000 1.037 270 I HN 0.038 nan 8.210 nan 0.000 0.401 271 S N 0.359 116.177 115.700 0.196 0.000 2.359 271 S HA -0.161 4.303 4.470 -0.010 0.000 0.223 271 S C 2.213 176.908 174.600 0.158 0.000 1.039 271 S CA 1.840 60.138 58.200 0.163 0.000 1.042 271 S CB -0.299 62.980 63.200 0.131 0.000 0.915 271 S HN 0.256 nan 8.310 nan 0.000 0.439 272 V N 1.426 121.431 119.914 0.152 0.000 2.343 272 V HA -0.149 3.965 4.120 -0.010 0.000 0.247 272 V C 2.481 178.632 176.094 0.094 0.000 1.051 272 V CA 1.895 64.257 62.300 0.103 0.000 1.036 272 V CB -0.688 31.180 31.823 0.075 0.000 0.654 272 V HN 0.369 nan 8.190 nan 0.000 0.451 273 R N -0.399 120.180 120.500 0.132 0.000 2.096 273 R HA -0.108 4.226 4.340 -0.010 0.000 0.235 273 R C 2.581 178.973 176.300 0.154 0.000 1.127 273 R CA 1.405 57.578 56.100 0.123 0.000 0.968 273 R CB -0.238 30.172 30.300 0.184 0.000 0.861 273 R HN 0.481 nan 8.270 nan 0.000 0.440 274 R N -0.117 120.503 120.500 0.201 0.000 2.115 274 R HA -0.067 4.267 4.340 -0.010 0.000 0.226 274 R C 1.995 178.359 176.300 0.107 0.000 1.100 274 R CA 1.022 57.234 56.100 0.186 0.000 0.980 274 R CB 0.012 30.468 30.300 0.260 0.000 0.875 274 R HN -0.050 nan 8.270 nan 0.000 0.445 275 K N 0.557 121.043 120.400 0.143 0.000 2.025 275 K HA -0.056 4.258 4.320 -0.010 0.000 0.207 275 K C 1.720 178.468 176.600 0.246 0.000 1.049 275 K CA 1.210 57.613 56.287 0.194 0.000 0.933 275 K CB -0.245 32.380 32.500 0.208 0.000 0.714 275 K HN 0.044 nan 8.250 nan 0.000 0.438 276 N N 0.597 119.386 118.700 0.148 0.000 2.036 276 N HA -0.192 4.542 4.740 -0.010 0.000 0.195 276 N C 1.656 177.310 175.510 0.240 0.000 1.037 276 N CA 1.719 54.867 53.050 0.163 0.000 0.855 276 N CB -0.598 37.936 38.487 0.079 0.000 1.033 276 N HN 0.237 nan 8.380 nan 0.000 0.423 277 A N 1.092 123.971 122.820 0.098 0.000 1.883 277 A HA -0.200 4.114 4.320 -0.010 0.000 0.217 277 A C 2.166 179.659 177.584 -0.152 0.000 1.186 277 A CA 1.745 53.670 52.037 -0.186 0.000 0.624 277 A CB -0.733 17.628 19.000 -1.066 0.000 0.822 277 A HN 0.394 nan 8.150 nan 0.000 0.444 278 E N -1.660 118.511 120.200 -0.047 0.000 2.021 278 E HA -0.262 4.082 4.350 -0.010 0.000 0.200 278 E C 1.886 178.554 176.600 0.113 0.000 1.015 278 E CA 1.714 58.137 56.400 0.038 0.000 0.824 278 E CB -0.398 29.366 29.700 0.107 0.000 0.762 278 E HN 0.687 nan 8.360 nan 0.000 0.454 279 Y N 0.467 120.826 120.300 0.098 0.000 2.062 279 Y HA -0.353 4.190 4.550 -0.010 0.000 0.276 279 Y C 2.095 178.057 175.900 0.103 0.000 1.189 279 Y CA 2.252 60.429 58.100 0.127 0.000 1.130 279 Y CB -0.685 37.985 38.460 0.349 0.000 0.959 279 Y HN 0.181 nan 8.280 nan 0.000 0.499 280 F N -0.339 119.576 119.950 -0.058 0.000 2.171 280 F HA -0.235 4.286 4.527 -0.009 0.000 0.300 280 F C 1.937 177.627 175.800 -0.184 0.000 1.090 280 F CA 1.558 59.401 58.000 -0.261 0.000 1.293 280 F CB -0.579 37.911 39.000 -0.850 0.000 1.013 280 F HN 0.069 nan 8.300 nan 0.000 0.486 281 L N 0.864 122.048 121.223 -0.065 0.000 1.963 281 L HA -0.312 4.021 4.340 -0.010 0.000 0.220 281 L C 2.254 179.018 176.870 -0.176 0.000 1.076 281 L CA 2.345 57.106 54.840 -0.131 0.000 0.772 281 L CB -1.180 40.864 42.059 -0.026 0.000 0.892 281 L HN 0.316 nan 8.230 nan 0.000 0.435 282 D N -1.443 118.865 120.400 -0.152 0.000 2.348 282 D HA -0.151 4.482 4.640 -0.010 0.000 0.216 282 D C 1.881 178.037 176.300 -0.241 0.000 0.970 282 D CA 0.636 54.538 54.000 -0.162 0.000 0.889 282 D CB -0.122 40.600 40.800 -0.130 0.000 0.912 282 D HN 0.157 nan 8.370 nan 0.000 0.524 283 K N -0.609 119.601 120.400 -0.316 0.000 2.167 283 K HA 0.012 4.325 4.320 -0.010 0.000 0.203 283 K C 0.661 176.960 176.600 -0.501 0.000 1.052 283 K CA 0.612 56.666 56.287 -0.389 0.000 0.956 283 K CB -0.046 32.226 32.500 -0.381 0.000 0.735 283 K HN 0.283 nan 8.250 nan 0.000 0.451 284 F N 0.926 120.611 119.950 -0.442 0.000 2.678 284 F HA 0.155 4.676 4.527 -0.010 0.000 0.305 284 F C 1.888 177.552 175.800 -0.227 0.000 1.090 284 F CA -0.177 57.589 58.000 -0.389 0.000 1.272 284 F CB 0.254 38.797 39.000 -0.761 0.000 1.060 284 F HN -0.144 nan 8.300 nan 0.000 0.576 285 K N 0.563 120.897 120.400 -0.109 0.000 2.005 285 K HA -0.267 4.047 4.320 -0.010 0.000 0.229 285 K C 0.593 177.183 176.600 -0.017 0.000 1.050 285 K CA 2.276 58.529 56.287 -0.056 0.000 0.994 285 K CB -0.348 32.106 32.500 -0.078 0.000 0.736 285 K HN 0.100 nan 8.250 nan 0.000 0.448 286 D N 0.087 120.455 120.400 -0.052 0.000 2.460 286 D HA -0.022 4.612 4.640 -0.010 0.000 0.229 286 D C -0.205 176.075 176.300 -0.034 0.000 1.170 286 D CA 0.013 53.994 54.000 -0.032 0.000 0.827 286 D CB -0.379 40.390 40.800 -0.050 0.000 0.973 286 D HN 0.265 nan 8.370 nan 0.000 0.496 287 H N 2.573 121.583 119.070 -0.099 0.000 3.187 287 H HA -0.041 4.509 4.556 -0.010 0.000 0.286 287 H C -1.180 174.123 175.328 -0.041 0.000 0.944 287 H CA -0.643 55.334 56.048 -0.119 0.000 1.429 287 H CB 1.287 30.974 29.762 -0.125 0.000 1.483 287 H HN 0.072 nan 8.280 nan 0.000 0.555 288 P HA -0.201 nan 4.420 nan 0.000 0.217 288 P C 0.568 178.047 177.300 0.298 0.000 1.148 288 P CA 1.805 64.944 63.100 0.065 0.000 0.828 288 P CB -0.134 31.571 31.700 0.009 0.000 0.783 289 Y N -3.142 117.344 120.300 0.309 0.000 2.527 289 Y HA 0.588 5.132 4.550 -0.011 0.000 0.247 289 Y C 0.357 176.397 175.900 0.233 0.000 1.138 289 Y CA -0.891 57.355 58.100 0.243 0.000 1.228 289 Y CB -0.173 38.391 38.460 0.174 0.000 1.252 289 Y HN -0.287 nan 8.280 nan 0.000 0.531 290 L N 1.887 123.156 121.223 0.076 0.000 2.386 290 L HA 0.465 4.799 4.340 -0.010 0.000 0.271 290 L C -1.023 175.920 176.870 0.121 0.000 0.993 290 L CA -0.901 53.925 54.840 -0.023 0.000 0.819 290 L CB 1.792 43.636 42.059 -0.357 0.000 1.294 290 L HN 0.004 nan 8.230 nan 0.000 0.414 291 D N 1.482 121.989 120.400 0.177 0.000 2.225 291 D HA 0.484 5.117 4.640 -0.010 0.000 0.249 291 D C -0.320 176.108 176.300 0.212 0.000 1.052 291 D CA -0.089 54.020 54.000 0.182 0.000 0.909 291 D CB 2.531 43.436 40.800 0.175 0.000 1.186 291 D HN 0.261 nan 8.370 nan 0.000 0.431 292 V N -0.133 119.899 119.914 0.196 0.000 3.177 292 V HA 0.446 4.560 4.120 -0.010 0.000 0.319 292 V C -0.154 176.077 176.094 0.228 0.000 1.125 292 V CA -0.947 61.488 62.300 0.225 0.000 1.029 292 V CB 1.714 33.676 31.823 0.232 0.000 1.119 292 V HN 0.494 nan 8.190 nan 0.000 0.452 293 Q N 1.304 121.274 119.800 0.283 0.000 2.304 293 Q HA 0.239 4.573 4.340 -0.010 0.000 0.260 293 Q C -0.187 175.975 176.000 0.269 0.000 0.965 293 Q CA -0.085 55.862 55.803 0.239 0.000 0.898 293 Q CB 0.796 29.649 28.738 0.192 0.000 1.196 293 Q HN 0.868 nan 8.270 nan 0.000 0.402 294 Q N 3.205 123.103 119.800 0.163 0.000 2.288 294 Q HA 0.054 4.387 4.340 -0.010 0.000 0.258 294 Q C -0.866 175.202 176.000 0.112 0.000 0.957 294 Q CA -0.032 55.861 55.803 0.150 0.000 0.919 294 Q CB 0.939 29.733 28.738 0.094 0.000 1.185 294 Q HN 0.636 nan 8.270 nan 0.000 0.408 295 E N 2.351 122.656 120.200 0.175 0.000 2.283 295 E HA 0.199 4.543 4.350 -0.010 0.000 0.278 295 E C -1.137 175.519 176.600 0.092 0.000 1.027 295 E CA -0.163 56.306 56.400 0.115 0.000 0.843 295 E CB 1.005 30.879 29.700 0.291 0.000 1.062 295 E HN 0.475 nan 8.360 nan 0.000 0.401 296 T N 2.888 117.469 114.554 0.046 0.000 2.841 296 T HA 0.538 4.881 4.350 -0.010 0.000 0.283 296 T C 0.306 175.108 174.700 0.169 0.000 1.000 296 T CA -0.023 62.138 62.100 0.102 0.000 0.977 296 T CB 1.497 70.374 68.868 0.014 0.000 0.979 296 T HN 0.861 nan 8.240 nan 0.000 0.446 297 G N 3.102 112.052 108.800 0.250 0.000 2.591 297 G HA2 -0.218 3.735 3.960 -0.010 0.000 0.298 297 G HA3 -0.218 3.735 3.960 -0.010 0.000 0.298 297 G C -0.689 174.307 174.900 0.160 0.000 1.195 297 G CA 0.000 45.234 45.100 0.224 0.000 0.989 297 G HN 0.756 nan 8.290 nan 0.000 0.551 298 E N 0.749 121.044 120.200 0.160 0.000 2.331 298 E HA 0.477 4.820 4.350 -0.010 0.000 0.243 298 E C -0.089 176.570 176.600 0.097 0.000 0.925 298 E CA -0.101 56.398 56.400 0.165 0.000 0.760 298 E CB 1.508 31.306 29.700 0.163 0.000 1.254 298 E HN 0.544 nan 8.360 nan 0.000 0.419 299 S N 1.341 117.019 115.700 -0.036 0.000 2.576 299 S HA 0.013 4.477 4.470 -0.010 0.000 0.272 299 S C 1.201 175.724 174.600 -0.128 0.000 1.352 299 S CA 0.180 58.163 58.200 -0.363 0.000 1.021 299 S CB 0.575 63.019 63.200 -1.261 0.000 0.887 299 S HN 0.513 nan 8.310 nan 0.000 0.542 300 S N 1.791 117.440 115.700 -0.085 0.000 2.540 300 S HA 0.115 4.579 4.470 -0.010 0.000 0.218 300 S C -0.146 174.680 174.600 0.375 0.000 0.977 300 S CA -0.339 57.962 58.200 0.168 0.000 0.918 300 S CB -0.845 62.332 63.200 -0.039 0.000 0.806 300 S HN 0.873 nan 8.310 nan 0.000 0.496 301 W N 1.124 122.526 121.300 0.169 0.000 6.880 301 W HA -0.282 4.371 4.660 -0.012 0.000 0.423 301 W C 0.589 177.073 176.519 -0.058 0.000 1.695 301 W CA -0.057 57.300 57.345 0.021 0.000 1.126 301 W CB -2.510 26.924 29.460 -0.043 0.000 2.925 301 W HN 0.473 nan 8.180 nan 0.000 1.530 302 F N 0.941 120.911 119.950 0.034 0.000 2.161 302 F HA 0.098 4.618 4.527 -0.012 0.000 0.300 302 F C 1.635 177.320 175.800 -0.192 0.000 1.089 302 F CA 2.397 60.341 58.000 -0.092 0.000 1.282 302 F CB -0.005 38.999 39.000 0.006 0.000 1.010 302 F HN 0.047 nan 8.300 nan 0.000 0.485 303 G N -1.908 106.775 108.800 -0.196 0.000 2.554 303 G HA2 0.421 4.375 3.960 -0.010 0.000 0.306 303 G HA3 0.421 4.375 3.960 -0.010 0.000 0.306 303 G C -1.915 172.690 174.900 -0.490 0.000 1.320 303 G CA -0.898 43.948 45.100 -0.424 0.000 0.800 303 G HN -0.013 nan 8.290 nan 0.000 0.481 304 F N 1.622 121.388 119.950 -0.307 0.000 2.477 304 F HA 0.535 5.056 4.527 -0.010 0.000 0.335 304 F C 0.832 176.374 175.800 -0.431 0.000 1.130 304 F CA -0.829 56.854 58.000 -0.529 0.000 0.948 304 F CB 2.518 40.725 39.000 -1.321 0.000 1.154 304 F HN 0.497 nan 8.300 nan 0.000 0.439 305 S N 2.309 117.999 115.700 -0.016 0.000 2.646 305 S HA 0.751 5.215 4.470 -0.010 0.000 0.276 305 S C -1.026 173.394 174.600 -0.300 0.000 1.222 305 S CA -0.569 57.632 58.200 0.001 0.000 1.014 305 S CB 1.273 64.548 63.200 0.126 0.000 0.991 305 S HN 0.472 nan 8.310 nan 0.000 0.533 306 F N 0.419 120.464 119.950 0.159 0.000 2.574 306 F HA 0.538 5.058 4.527 -0.011 0.000 0.313 306 F C -0.810 175.041 175.800 0.084 0.000 1.130 306 F CA -1.084 56.961 58.000 0.076 0.000 0.936 306 F CB 1.916 40.910 39.000 -0.009 0.000 1.219 306 F HN 0.350 nan 8.300 nan 0.000 0.445 307 I N 4.552 125.298 120.570 0.294 0.000 2.468 307 I HA 0.321 4.485 4.170 -0.010 0.000 0.285 307 I C -0.100 176.153 176.117 0.226 0.000 1.039 307 I CA -1.058 60.382 61.300 0.233 0.000 1.074 307 I CB 1.668 39.818 38.000 0.250 0.000 1.228 307 I HN 0.485 nan 8.210 nan 0.000 0.436 308 I N 5.926 126.609 120.570 0.189 0.000 2.668 308 I HA -0.063 4.101 4.170 -0.010 0.000 0.285 308 I C 1.043 177.339 176.117 0.298 0.000 1.168 308 I CA 0.228 61.659 61.300 0.218 0.000 1.424 308 I CB 0.142 38.242 38.000 0.167 0.000 1.377 308 I HN 0.403 nan 8.210 nan 0.000 0.560 309 K N 5.736 126.305 120.400 0.282 0.000 2.469 309 K HA 0.006 4.320 4.320 -0.010 0.000 0.274 309 K C 0.173 176.927 176.600 0.256 0.000 0.983 309 K CA -0.121 56.316 56.287 0.250 0.000 0.974 309 K CB 0.352 32.975 32.500 0.204 0.000 0.913 309 K HN 0.373 nan 8.250 nan 0.000 0.493 310 K N 2.862 123.363 120.400 0.168 0.000 2.436 310 K HA -0.103 4.211 4.320 -0.010 0.000 0.282 310 K C -1.012 175.648 176.600 0.100 0.000 1.044 310 K CA 0.524 56.872 56.287 0.103 0.000 1.028 310 K CB 0.169 32.626 32.500 -0.072 0.000 0.919 310 K HN 0.525 nan 8.250 nan 0.000 0.474 311 D N 2.974 123.444 120.400 0.117 0.000 4.161 311 D HA -0.121 4.513 4.640 -0.010 0.000 0.246 311 D C -0.636 175.720 176.300 0.092 0.000 1.064 311 D CA 0.912 54.962 54.000 0.084 0.000 1.187 311 D CB -0.873 39.959 40.800 0.052 0.000 0.871 311 D HN 0.596 nan 8.370 nan 0.000 0.413 312 S N -0.545 115.212 115.700 0.096 0.000 2.546 312 S HA 0.315 4.779 4.470 -0.010 0.000 0.282 312 S C 1.353 175.972 174.600 0.032 0.000 1.074 312 S CA 0.448 58.698 58.200 0.084 0.000 1.254 312 S CB 1.419 64.709 63.200 0.150 0.000 1.103 312 S HN 0.917 nan 8.310 nan 0.000 0.589 313 G N 2.178 111.001 108.800 0.038 0.000 2.225 313 G HA2 -0.245 3.708 3.960 -0.010 0.000 0.267 313 G HA3 -0.245 3.708 3.960 -0.010 0.000 0.267 313 G C -0.019 174.876 174.900 -0.009 0.000 1.024 313 G CA 0.555 45.662 45.100 0.012 0.000 0.784 313 G HN 0.539 nan 8.290 nan 0.000 0.507 314 V N 1.714 121.637 119.914 0.014 0.000 2.427 314 V HA 0.560 4.673 4.120 -0.010 0.000 0.286 314 V C 0.499 176.609 176.094 0.027 0.000 1.034 314 V CA -1.205 61.096 62.300 0.001 0.000 0.893 314 V CB 1.651 33.479 31.823 0.008 0.000 0.982 314 V HN 0.237 nan 8.190 nan 0.000 0.452 315 I N 4.442 125.019 120.570 0.012 0.000 2.331 315 I HA 0.442 4.606 4.170 -0.010 0.000 0.292 315 I C 1.466 177.598 176.117 0.025 0.000 0.998 315 I CA -0.337 60.971 61.300 0.014 0.000 1.267 315 I CB 0.595 38.598 38.000 0.005 0.000 1.386 315 I HN 0.644 nan 8.210 nan 0.000 0.476 316 R N 4.092 124.604 120.500 0.020 0.000 2.112 316 R HA -0.228 4.106 4.340 -0.010 0.000 0.242 316 R C 1.830 178.149 176.300 0.031 0.000 1.137 316 R CA 1.972 58.089 56.100 0.028 0.000 0.944 316 R CB 0.003 30.311 30.300 0.012 0.000 0.857 316 R HN 0.592 nan 8.270 nan 0.000 0.435 317 K N 0.501 120.914 120.400 0.021 0.000 2.032 317 K HA -0.286 4.028 4.320 -0.010 0.000 0.218 317 K C 2.208 178.822 176.600 0.024 0.000 1.054 317 K CA 2.456 58.756 56.287 0.022 0.000 0.941 317 K CB -0.100 32.409 32.500 0.015 0.000 0.720 317 K HN 0.333 nan 8.250 nan 0.000 0.449 318 Q N 0.332 120.145 119.800 0.020 0.000 1.998 318 Q HA -0.235 4.098 4.340 -0.010 0.000 0.209 318 Q C 2.277 178.294 176.000 0.029 0.000 1.002 318 Q CA 2.314 58.129 55.803 0.020 0.000 0.858 318 Q CB -0.483 28.262 28.738 0.012 0.000 0.932 318 Q HN 0.329 nan 8.270 nan 0.000 0.416 319 L N 0.308 121.555 121.223 0.041 0.000 2.034 319 L HA -0.272 4.062 4.340 -0.010 0.000 0.217 319 L C 2.443 179.328 176.870 0.025 0.000 1.077 319 L CA 1.143 56.006 54.840 0.038 0.000 0.769 319 L CB -1.031 41.055 42.059 0.046 0.000 0.890 319 L HN 0.114 nan 8.230 nan 0.000 0.435 320 V N -0.451 119.485 119.914 0.036 0.000 2.221 320 V HA -0.282 3.832 4.120 -0.010 0.000 0.242 320 V C 2.392 178.508 176.094 0.037 0.000 1.041 320 V CA 1.908 64.233 62.300 0.042 0.000 0.995 320 V CB -0.612 31.241 31.823 0.050 0.000 0.635 320 V HN 0.409 nan 8.190 nan 0.000 0.448 321 E N 0.292 120.512 120.200 0.034 0.000 2.170 321 E HA -0.381 3.963 4.350 -0.010 0.000 0.229 321 E C 2.113 178.732 176.600 0.032 0.000 1.074 321 E CA 2.353 58.772 56.400 0.032 0.000 0.930 321 E CB -0.272 29.443 29.700 0.025 0.000 0.806 321 E HN 0.557 nan 8.360 nan 0.000 0.478 322 N N 0.042 118.757 118.700 0.025 0.000 2.037 322 N HA -0.197 4.537 4.740 -0.010 0.000 0.196 322 N C 1.843 177.361 175.510 0.014 0.000 1.034 322 N CA 1.233 54.294 53.050 0.017 0.000 0.861 322 N CB -0.367 38.127 38.487 0.011 0.000 1.039 322 N HN 0.187 nan 8.380 nan 0.000 0.427 323 L N 0.015 121.245 121.223 0.013 0.000 2.217 323 L HA -0.061 4.273 4.340 -0.010 0.000 0.211 323 L C 1.513 178.418 176.870 0.059 0.000 1.107 323 L CA 0.817 55.667 54.840 0.016 0.000 0.783 323 L CB -0.347 41.721 42.059 0.016 0.000 0.919 323 L HN 0.278 nan 8.230 nan 0.000 0.442 324 N N -0.734 118.002 118.700 0.059 0.000 2.207 324 N HA -0.123 4.611 4.740 -0.010 0.000 0.182 324 N C 1.901 177.458 175.510 0.079 0.000 1.020 324 N CA 1.171 54.264 53.050 0.071 0.000 0.858 324 N CB 0.039 38.562 38.487 0.059 0.000 0.991 324 N HN 0.114 nan 8.380 nan 0.000 0.427 325 S N 0.646 116.387 115.700 0.068 0.000 2.400 325 S HA -0.122 4.342 4.470 -0.010 0.000 0.232 325 S C 1.833 176.499 174.600 0.111 0.000 1.025 325 S CA 1.118 59.363 58.200 0.074 0.000 0.993 325 S CB -0.207 63.028 63.200 0.058 0.000 0.808 325 S HN 0.455 nan 8.310 nan 0.000 0.478 326 A N 0.355 123.253 122.820 0.131 0.000 2.278 326 A HA 0.512 4.826 4.320 -0.010 0.000 0.212 326 A C 1.653 179.433 177.584 0.326 0.000 1.213 326 A CA 0.615 52.794 52.037 0.236 0.000 0.840 326 A CB -0.913 18.146 19.000 0.098 0.000 0.866 326 A HN 0.840 nan 8.150 nan 0.000 0.489 327 G N -0.521 108.409 108.800 0.216 0.000 2.187 327 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.261 327 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.261 327 G C 0.117 175.200 174.900 0.304 0.000 1.000 327 G CA 0.583 45.807 45.100 0.206 0.000 0.718 327 G HN 0.530 nan 8.290 nan 0.000 0.519 328 I N 0.790 121.543 120.570 0.305 0.000 2.325 328 I HA 0.253 4.417 4.170 -0.010 0.000 0.291 328 I C 0.740 176.956 176.117 0.164 0.000 1.019 328 I CA -0.563 60.913 61.300 0.292 0.000 1.302 328 I CB 1.259 39.354 38.000 0.159 0.000 1.401 328 I HN 0.213 nan 8.210 nan 0.000 0.485 329 E N 6.345 126.640 120.200 0.159 0.000 2.366 329 E HA 0.187 4.530 4.350 -0.010 0.000 0.266 329 E C -0.738 175.903 176.600 0.068 0.000 1.015 329 E CA -0.353 56.109 56.400 0.104 0.000 0.906 329 E CB 0.686 30.445 29.700 0.099 0.000 0.979 329 E HN 0.739 nan 8.360 nan 0.000 0.443 330 C N 3.323 122.669 119.300 0.077 0.000 3.154 330 C HA 0.947 5.401 4.460 -0.010 0.000 0.312 330 C C -0.918 174.151 174.990 0.131 0.000 1.349 330 C CA -0.860 58.206 59.018 0.079 0.000 1.518 330 C CB 1.116 28.907 27.740 0.084 0.000 1.934 330 C HN 1.068 nan 8.230 nan 0.000 0.462 331 R N -0.374 120.242 120.500 0.194 0.000 2.741 331 R HA 0.762 5.095 4.340 -0.010 0.000 0.274 331 R C -3.385 173.084 176.300 0.282 0.000 1.029 331 R CA -1.258 54.988 56.100 0.243 0.000 0.880 331 R CB 0.180 30.665 30.300 0.308 0.000 1.264 331 R HN 0.418 nan 8.270 nan 0.000 0.465 332 P HA 0.117 nan 4.420 nan 0.000 0.272 332 P C -0.319 177.085 177.300 0.174 0.000 1.240 332 P CA -0.346 62.858 63.100 0.174 0.000 0.791 332 P CB 0.402 32.180 31.700 0.131 0.000 0.978 333 I N 2.055 122.692 120.570 0.111 0.000 2.347 333 I HA -0.015 4.149 4.170 -0.010 0.000 0.294 333 I C 1.222 177.325 176.117 -0.023 0.000 1.090 333 I CA 0.112 61.413 61.300 0.002 0.000 1.314 333 I CB -0.514 37.512 38.000 0.042 0.000 1.423 333 I HN 0.313 nan 8.210 nan 0.000 0.503 334 V N 4.595 124.447 119.914 -0.104 0.000 0.686 334 V HA -0.441 3.673 4.120 -0.010 0.000 0.092 334 V C 1.431 177.623 176.094 0.163 0.000 0.848 334 V CA 2.566 64.891 62.300 0.043 0.000 3.112 334 V CB -1.695 30.158 31.823 0.051 0.000 0.231 334 V HN 0.941 nan 8.190 nan 0.000 0.166 335 T N -1.545 113.098 114.554 0.149 0.000 3.091 335 T HA 0.566 4.910 4.350 -0.010 0.000 0.277 335 T C 0.969 175.718 174.700 0.082 0.000 0.996 335 T CA 1.287 63.461 62.100 0.123 0.000 0.897 335 T CB 0.671 69.599 68.868 0.100 0.000 1.109 335 T HN 2.678 nan 8.240 nan 0.000 0.534 336 G N 2.646 111.492 108.800 0.076 0.000 2.509 336 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.259 336 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.259 336 G C -0.312 174.619 174.900 0.051 0.000 1.169 336 G CA -0.158 44.972 45.100 0.051 0.000 0.953 336 G HN 0.800 nan 8.290 nan 0.000 0.563 337 N N 1.149 119.853 118.700 0.006 0.000 2.415 337 N HA 0.373 5.106 4.740 -0.010 0.000 0.250 337 N C 0.911 176.373 175.510 -0.081 0.000 1.127 337 N CA 0.042 53.078 53.050 -0.023 0.000 0.945 337 N CB -0.003 38.454 38.487 -0.051 0.000 1.196 337 N HN 0.559 nan 8.380 nan 0.000 0.499 338 F N 3.771 123.601 119.950 -0.200 0.000 2.307 338 F HA -0.027 4.493 4.527 -0.011 0.000 0.301 338 F C 1.326 176.843 175.800 -0.472 0.000 1.076 338 F CA 1.058 58.865 58.000 -0.320 0.000 1.383 338 F CB 0.149 38.900 39.000 -0.415 0.000 1.055 338 F HN 0.564 nan 8.300 nan 0.000 0.526 339 L N 0.671 121.599 121.223 -0.491 0.000 2.551 339 L HA -0.141 4.193 4.340 -0.010 0.000 0.228 339 L C 2.347 178.931 176.870 -0.478 0.000 1.153 339 L CA 1.024 55.487 54.840 -0.627 0.000 0.851 339 L CB -0.707 41.035 42.059 -0.529 0.000 0.959 339 L HN 0.149 nan 8.230 nan 0.000 0.451 340 K N -0.614 119.554 120.400 -0.386 0.000 2.504 340 K HA -0.069 4.244 4.320 -0.010 0.000 0.195 340 K C 0.266 176.668 176.600 -0.329 0.000 1.036 340 K CA 0.685 56.798 56.287 -0.290 0.000 0.984 340 K CB -0.124 32.256 32.500 -0.200 0.000 0.788 340 K HN 0.271 nan 8.250 nan 0.000 0.488 341 N N 2.890 121.285 118.700 -0.509 0.000 3.298 341 N HA -0.017 4.716 4.740 -0.010 0.000 0.292 341 N C 0.334 175.612 175.510 -0.386 0.000 1.271 341 N CA 0.435 53.202 53.050 -0.472 0.000 1.184 341 N CB 1.167 39.229 38.487 -0.707 0.000 1.452 341 N HN 0.353 nan 8.380 nan 0.000 0.534 342 T N -2.534 111.864 114.554 -0.261 0.000 2.849 342 T HA -0.159 4.185 4.350 -0.010 0.000 0.270 342 T C 1.204 175.829 174.700 -0.125 0.000 1.066 342 T CA 1.028 63.020 62.100 -0.181 0.000 1.130 342 T CB 0.206 69.000 68.868 -0.123 0.000 0.864 342 T HN 0.147 nan 8.240 nan 0.000 0.481 343 D N 0.606 120.944 120.400 -0.103 0.000 2.097 343 D HA -0.028 4.606 4.640 -0.010 0.000 0.197 343 D C 2.213 178.545 176.300 0.053 0.000 0.984 343 D CA 0.869 54.848 54.000 -0.036 0.000 0.826 343 D CB -0.314 40.478 40.800 -0.013 0.000 0.973 343 D HN 0.323 nan 8.370 nan 0.000 0.460 344 V N 0.775 120.730 119.914 0.069 0.000 2.788 344 V HA -0.039 4.075 4.120 -0.010 0.000 0.251 344 V C 2.336 178.600 176.094 0.283 0.000 1.068 344 V CA 0.510 62.981 62.300 0.286 0.000 1.090 344 V CB -0.090 31.880 31.823 0.244 0.000 0.710 344 V HN 0.137 nan 8.190 nan 0.000 0.467 345 L N -0.291 120.901 121.223 -0.052 0.000 2.191 345 L HA -0.189 4.145 4.340 -0.010 0.000 0.212 345 L C 2.500 179.439 176.870 0.115 0.000 1.103 345 L CA 1.524 56.264 54.840 -0.166 0.000 0.769 345 L CB -0.589 41.195 42.059 -0.457 0.000 0.908 345 L HN 0.317 nan 8.230 nan 0.000 0.438 346 K N -0.482 119.922 120.400 0.006 0.000 2.218 346 K HA -0.209 4.105 4.320 -0.010 0.000 0.205 346 K C 1.737 178.259 176.600 -0.129 0.000 1.046 346 K CA 1.596 57.798 56.287 -0.141 0.000 0.933 346 K CB -0.188 32.024 32.500 -0.480 0.000 0.728 346 K HN 0.351 nan 8.250 nan 0.000 0.454 347 Y N -1.050 119.396 120.300 0.243 0.000 2.523 347 Y HA 0.060 4.605 4.550 -0.010 0.000 0.279 347 Y C 0.587 176.620 175.900 0.222 0.000 1.139 347 Y CA -0.353 57.862 58.100 0.192 0.000 1.296 347 Y CB 0.219 38.749 38.460 0.116 0.000 1.045 347 Y HN -0.147 nan 8.280 nan 0.000 0.538 348 F N 0.518 120.632 119.950 0.274 0.000 2.377 348 F HA 0.211 4.731 4.527 -0.011 0.000 0.328 348 F C 0.221 176.231 175.800 0.350 0.000 1.094 348 F CA -1.425 56.752 58.000 0.296 0.000 1.093 348 F CB 0.634 39.797 39.000 0.270 0.000 1.214 348 F HN -0.210 nan 8.300 nan 0.000 0.518 349 D N 2.549 123.231 120.400 0.469 0.000 2.467 349 D HA 0.214 4.848 4.640 -0.010 0.000 0.220 349 D C -1.208 175.363 176.300 0.452 0.000 1.103 349 D CA 0.025 54.231 54.000 0.343 0.000 0.886 349 D CB -0.231 40.684 40.800 0.193 0.000 1.025 349 D HN 0.411 nan 8.370 nan 0.000 0.514 350 Y N 0.025 120.474 120.300 0.247 0.000 2.677 350 Y HA 0.732 5.276 4.550 -0.009 0.000 0.334 350 Y C -0.999 175.012 175.900 0.186 0.000 1.154 350 Y CA -1.024 57.226 58.100 0.251 0.000 1.070 350 Y CB 1.578 40.269 38.460 0.385 0.000 1.294 350 Y HN 0.112 nan 8.280 nan 0.000 0.475 351 T N 0.575 115.213 114.554 0.141 0.000 2.843 351 T HA 0.649 4.993 4.350 -0.010 0.000 0.302 351 T C -2.139 172.731 174.700 0.284 0.000 1.232 351 T CA -0.562 61.546 62.100 0.013 0.000 1.009 351 T CB 1.594 70.469 68.868 0.012 0.000 1.254 351 T HN 0.717 nan 8.240 nan 0.000 0.504 352 V N 2.847 122.875 119.914 0.189 0.000 2.555 352 V HA 0.427 4.540 4.120 -0.010 0.000 0.302 352 V C -0.403 175.800 176.094 0.182 0.000 1.038 352 V CA -0.868 61.584 62.300 0.253 0.000 0.887 352 V CB 1.297 33.219 31.823 0.164 0.000 0.991 352 V HN 0.976 nan 8.190 nan 0.000 0.434 353 H N 5.672 124.819 119.070 0.128 0.000 2.878 353 H HA 0.264 4.814 4.556 -0.010 0.000 0.290 353 H C 0.866 176.229 175.328 0.058 0.000 1.065 353 H CA 1.346 57.440 56.048 0.076 0.000 1.477 353 H CB 0.118 29.920 29.762 0.067 0.000 1.484 353 H HN 0.858 nan 8.280 nan 0.000 0.504 354 N N 3.475 121.884 118.700 -0.484 0.000 2.635 354 N HA -0.359 4.375 4.740 -0.010 0.000 0.174 354 N C -0.855 174.572 175.510 -0.138 0.000 0.435 354 N CA 2.609 55.427 53.050 -0.387 0.000 1.657 354 N CB -1.059 37.066 38.487 -0.603 0.000 1.371 354 N HN 0.905 nan 8.380 nan 0.000 0.396 355 N N -1.580 117.079 118.700 -0.069 0.000 3.243 355 N HA 0.526 5.260 4.740 -0.010 0.000 0.280 355 N C -0.877 174.653 175.510 0.033 0.000 1.545 355 N CA 0.059 53.102 53.050 -0.011 0.000 0.854 355 N CB 1.244 39.721 38.487 -0.016 0.000 1.612 355 N HN 0.913 nan 8.380 nan 0.000 0.577 356 V N -3.797 116.135 119.914 0.030 0.000 2.793 356 V HA 0.459 4.573 4.120 -0.010 0.000 0.361 356 V C -0.492 175.625 176.094 0.039 0.000 1.298 356 V CA -0.513 61.813 62.300 0.044 0.000 1.343 356 V CB 0.242 32.089 31.823 0.040 0.000 1.410 356 V HN 0.526 nan 8.190 nan 0.000 0.656 357 D N 1.382 121.805 120.400 0.039 0.000 2.144 357 D HA -0.117 4.517 4.640 -0.010 0.000 0.199 357 D C 1.737 178.088 176.300 0.085 0.000 0.984 357 D CA 1.574 55.604 54.000 0.051 0.000 0.834 357 D CB 0.090 40.910 40.800 0.034 0.000 0.955 357 D HN 0.508 nan 8.370 nan 0.000 0.465 358 N N 0.888 119.631 118.700 0.072 0.000 2.084 358 N HA -0.108 4.626 4.740 -0.010 0.000 0.190 358 N C 1.789 177.374 175.510 0.124 0.000 1.030 358 N CA 1.385 54.492 53.050 0.096 0.000 0.849 358 N CB -0.486 38.040 38.487 0.065 0.000 1.012 358 N HN 0.122 nan 8.380 nan 0.000 0.423 359 A N 1.001 123.873 122.820 0.087 0.000 1.908 359 A HA -0.166 4.147 4.320 -0.010 0.000 0.218 359 A C 2.107 179.730 177.584 0.065 0.000 1.181 359 A CA 1.620 53.700 52.037 0.072 0.000 0.627 359 A CB -0.570 18.459 19.000 0.049 0.000 0.818 359 A HN 0.366 nan 8.150 nan 0.000 0.445 360 E N -2.173 118.066 120.200 0.065 0.000 2.208 360 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 360 E C 1.726 178.375 176.600 0.083 0.000 0.988 360 E CA 0.969 57.399 56.400 0.050 0.000 0.828 360 E CB -0.207 29.519 29.700 0.044 0.000 0.763 360 E HN 0.788 nan 8.360 nan 0.000 0.478 361 Y N 0.963 121.275 120.300 0.021 0.000 2.184 361 Y HA -0.159 4.385 4.550 -0.010 0.000 0.290 361 Y C 2.026 177.952 175.900 0.044 0.000 1.129 361 Y CA 1.335 59.454 58.100 0.032 0.000 1.144 361 Y CB -0.186 38.296 38.460 0.037 0.000 0.995 361 Y HN 0.042 nan 8.280 nan 0.000 0.513 362 L N -0.028 121.272 121.223 0.128 0.000 2.046 362 L HA -0.200 4.134 4.340 -0.010 0.000 0.208 362 L C 2.009 178.875 176.870 -0.007 0.000 1.077 362 L CA 2.444 57.324 54.840 0.066 0.000 0.747 362 L CB -0.661 41.465 42.059 0.111 0.000 0.896 362 L HN 0.215 nan 8.230 nan 0.000 0.432 363 D N -0.461 119.940 120.400 0.002 0.000 2.221 363 D HA -0.193 4.441 4.640 -0.010 0.000 0.204 363 D C 1.828 178.102 176.300 -0.044 0.000 0.982 363 D CA 1.211 55.204 54.000 -0.012 0.000 0.857 363 D CB 0.213 41.003 40.800 -0.016 0.000 0.934 363 D HN 0.313 nan 8.370 nan 0.000 0.475 364 K N -0.799 119.539 120.400 -0.104 0.000 2.370 364 K HA 0.180 4.493 4.320 -0.010 0.000 0.194 364 K C 0.693 177.189 176.600 -0.173 0.000 1.070 364 K CA 0.124 56.339 56.287 -0.120 0.000 0.998 364 K CB 0.495 32.925 32.500 -0.116 0.000 0.911 364 K HN 0.133 nan 8.250 nan 0.000 0.533 365 N N 0.757 119.279 118.700 -0.295 0.000 2.177 365 N HA 0.066 4.799 4.740 -0.010 0.000 0.218 365 N C 0.287 175.742 175.510 -0.091 0.000 1.182 365 N CA 0.082 52.966 53.050 -0.277 0.000 0.882 365 N CB 1.528 39.609 38.487 -0.677 0.000 1.052 365 N HN 0.046 nan 8.380 nan 0.000 0.519 366 G N 1.019 109.802 108.800 -0.028 0.000 2.412 366 G HA2 0.655 4.609 3.960 -0.010 0.000 0.318 366 G HA3 0.655 4.609 3.960 -0.010 0.000 0.318 366 G C -0.410 174.568 174.900 0.130 0.000 1.146 366 G CA -0.326 44.821 45.100 0.079 0.000 0.882 366 G HN 0.181 nan 8.290 nan 0.000 0.501 367 L N 0.056 121.407 121.223 0.213 0.000 2.765 367 L HA 0.977 5.311 4.340 -0.010 0.000 0.263 367 L C -1.926 175.166 176.870 0.370 0.000 1.068 367 L CA -1.241 53.755 54.840 0.260 0.000 0.903 367 L CB 2.424 44.614 42.059 0.220 0.000 1.512 367 L HN 0.652 nan 8.230 nan 0.000 0.404 368 F N 1.837 121.877 119.950 0.148 0.000 2.650 368 F HA 0.725 5.245 4.527 -0.012 0.000 0.310 368 F C -1.754 174.093 175.800 0.078 0.000 1.112 368 F CA -0.222 57.825 58.000 0.078 0.000 0.986 368 F CB 1.823 40.843 39.000 0.034 0.000 1.285 368 F HN 0.567 nan 8.300 nan 0.000 0.440 369 V N 2.300 121.668 119.914 -0.910 0.000 2.823 369 V HA 0.993 5.107 4.120 -0.010 0.000 0.312 369 V C -0.042 175.308 176.094 -1.240 0.000 1.072 369 V CA -0.255 61.580 62.300 -0.776 0.000 0.937 369 V CB 1.192 32.883 31.823 -0.219 0.000 1.013 369 V HN 1.253 nan 8.190 nan 0.000 0.430 370 G N 1.890 110.162 108.800 -0.879 0.000 2.476 370 G HA2 0.419 4.372 3.960 -0.010 0.000 0.269 370 G HA3 0.419 4.372 3.960 -0.010 0.000 0.269 370 G C -0.526 173.892 174.900 -0.802 0.000 1.195 370 G CA -0.372 44.224 45.100 -0.840 0.000 0.843 370 G HN 1.000 nan 8.290 nan 0.000 0.545 371 N N -0.472 117.637 118.700 -0.985 0.000 2.430 371 N HA 0.444 5.177 4.740 -0.010 0.000 0.298 371 N C -0.674 174.240 175.510 -0.993 0.000 1.130 371 N CA -0.566 51.967 53.050 -0.862 0.000 0.894 371 N CB 1.133 39.042 38.487 -0.964 0.000 1.209 371 N HN 0.511 nan 8.380 nan 0.000 0.503 372 H N -0.032 118.897 119.070 -0.235 0.000 2.949 372 H HA 0.201 4.751 4.556 -0.010 0.000 0.356 372 H C -0.244 174.969 175.328 -0.192 0.000 1.212 372 H CA -0.420 55.490 56.048 -0.229 0.000 1.136 372 H CB 1.525 31.168 29.762 -0.198 0.000 1.869 372 H HN 0.543 nan 8.280 nan 0.000 0.556 373 Q N 1.246 120.989 119.800 -0.094 0.000 2.247 373 Q HA 0.151 4.485 4.340 -0.010 0.000 0.205 373 Q C 0.287 176.217 176.000 -0.116 0.000 0.896 373 Q CA 0.197 55.906 55.803 -0.156 0.000 0.950 373 Q CB -0.506 27.974 28.738 -0.431 0.000 1.054 373 Q HN 0.533 nan 8.270 nan 0.000 0.482 374 I N -1.866 118.653 120.570 -0.085 0.000 2.603 374 I HA 0.520 4.684 4.170 -0.010 0.000 0.300 374 I C -0.049 175.991 176.117 -0.128 0.000 1.017 374 I CA -1.318 59.930 61.300 -0.088 0.000 1.098 374 I CB 1.771 39.719 38.000 -0.087 0.000 1.279 374 I HN 0.057 nan 8.210 nan 0.000 0.437 375 E N 5.335 125.420 120.200 -0.191 0.000 2.442 375 E HA 0.119 4.463 4.350 -0.010 0.000 0.262 375 E C -0.907 175.445 176.600 -0.412 0.000 1.004 375 E CA -0.107 56.030 56.400 -0.438 0.000 0.928 375 E CB 1.017 30.435 29.700 -0.470 0.000 0.937 375 E HN 0.798 nan 8.360 nan 0.000 0.446 376 L N 3.407 124.287 121.223 -0.571 0.000 3.439 376 L HA 0.203 4.537 4.340 -0.010 0.000 0.313 376 L C 0.681 177.463 176.870 -0.147 0.000 1.292 376 L CA -0.471 54.237 54.840 -0.220 0.000 1.020 376 L CB -0.034 42.004 42.059 -0.036 0.000 1.424 376 L HN 0.692 nan 8.230 nan 0.000 0.612 377 F N 0.969 120.843 119.950 -0.126 0.000 2.111 377 F HA -0.344 4.177 4.527 -0.009 0.000 0.300 377 F C 2.113 177.934 175.800 0.036 0.000 1.088 377 F CA 1.874 59.675 58.000 -0.332 0.000 1.243 377 F CB -0.231 38.350 39.000 -0.700 0.000 0.996 377 F HN 0.250 nan 8.300 nan 0.000 0.483 378 D N -0.180 120.340 120.400 0.201 0.000 2.117 378 D HA -0.195 4.439 4.640 -0.010 0.000 0.198 378 D C 2.150 178.566 176.300 0.193 0.000 0.982 378 D CA 1.190 55.307 54.000 0.196 0.000 0.828 378 D CB -0.124 40.764 40.800 0.145 0.000 0.967 378 D HN 0.360 nan 8.370 nan 0.000 0.464 379 E N 0.117 120.398 120.200 0.134 0.000 2.110 379 E HA -0.184 4.160 4.350 -0.010 0.000 0.193 379 E C 2.051 178.683 176.600 0.053 0.000 0.988 379 E CA 0.763 57.125 56.400 -0.063 0.000 0.804 379 E CB -0.049 29.579 29.700 -0.119 0.000 0.745 379 E HN 0.376 nan 8.360 nan 0.000 0.458 380 I N 1.415 122.109 120.570 0.207 0.000 2.090 380 I HA -0.279 3.885 4.170 -0.010 0.000 0.236 380 I C 2.137 178.440 176.117 0.310 0.000 1.064 380 I CA 1.424 62.917 61.300 0.321 0.000 1.324 380 I CB -0.461 37.865 38.000 0.544 0.000 1.044 380 I HN 0.113 nan 8.210 nan 0.000 0.399 381 D N 0.252 120.862 120.400 0.351 0.000 2.133 381 D HA -0.274 4.360 4.640 -0.010 0.000 0.192 381 D C 1.943 178.368 176.300 0.208 0.000 1.001 381 D CA 1.627 55.772 54.000 0.243 0.000 0.844 381 D CB -0.529 40.436 40.800 0.274 0.000 0.944 381 D HN 0.330 nan 8.370 nan 0.000 0.447 382 Y N 0.893 121.236 120.300 0.072 0.000 2.181 382 Y HA -0.165 4.378 4.550 -0.011 0.000 0.288 382 Y C 2.143 178.057 175.900 0.023 0.000 1.146 382 Y CA 0.836 58.951 58.100 0.024 0.000 1.164 382 Y CB -0.626 37.816 38.460 -0.030 0.000 0.982 382 Y HN -0.059 nan 8.280 nan 0.000 0.515 383 L N 0.586 121.797 121.223 -0.021 0.000 2.017 383 L HA -0.169 4.164 4.340 -0.010 0.000 0.208 383 L C 2.530 179.462 176.870 0.104 0.000 1.073 383 L CA 1.861 56.677 54.840 -0.039 0.000 0.745 383 L CB -1.044 41.088 42.059 0.122 0.000 0.894 383 L HN 0.123 nan 8.230 nan 0.000 0.432 384 R N 0.143 120.760 120.500 0.196 0.000 2.080 384 R HA -0.169 4.164 4.340 -0.010 0.000 0.236 384 R C 2.192 178.430 176.300 -0.103 0.000 1.137 384 R CA 1.663 57.727 56.100 -0.060 0.000 0.943 384 R CB -0.853 29.315 30.300 -0.220 0.000 0.846 384 R HN 0.369 nan 8.270 nan 0.000 0.431 385 E N -0.173 119.987 120.200 -0.066 0.000 2.130 385 E HA -0.133 4.210 4.350 -0.010 0.000 0.196 385 E C 1.897 178.444 176.600 -0.088 0.000 0.998 385 E CA 1.696 58.064 56.400 -0.053 0.000 0.806 385 E CB -0.136 29.579 29.700 0.025 0.000 0.738 385 E HN 0.248 nan 8.360 nan 0.000 0.459 386 V N 0.581 120.383 119.914 -0.186 0.000 2.719 386 V HA -0.102 4.012 4.120 -0.010 0.000 0.252 386 V C 1.886 177.942 176.094 -0.063 0.000 1.065 386 V CA 0.780 62.965 62.300 -0.191 0.000 1.086 386 V CB -0.138 31.459 31.823 -0.377 0.000 0.700 386 V HN 0.159 nan 8.190 nan 0.000 0.467 387 L N 1.890 123.101 121.223 -0.020 0.000 3.036 387 L HA 0.242 4.576 4.340 -0.010 0.000 0.237 387 L C 0.822 177.820 176.870 0.213 0.000 1.319 387 L CA -0.093 54.779 54.840 0.052 0.000 1.112 387 L CB -0.339 41.689 42.059 -0.052 0.000 1.480 387 L HN 0.434 nan 8.230 nan 0.000 0.506 388 K N 0.000 120.488 120.400 0.146 0.000 2.780 388 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 388 K CA 0.000 56.367 56.287 0.133 0.000 0.838 388 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543