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 3kz4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GLKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.314 32.600 -0.476 0.000 1.302 2 D N 1.524 121.806 120.400 -0.197 0.000 2.203 2 D HA -0.139 4.501 4.640 0.000 0.000 0.199 2 D C 1.659 177.991 176.300 0.053 0.000 0.997 2 D CA 2.096 56.052 54.000 -0.072 0.000 0.863 2 D CB -1.171 39.635 40.800 0.009 0.000 0.928 2 D HN 0.350 nan 8.370 nan 0.000 0.458 3 V N 0.677 120.610 119.914 0.031 0.000 2.217 3 V HA -0.327 3.793 4.120 0.000 0.000 0.248 3 V C 2.504 178.638 176.094 0.067 0.000 1.050 3 V CA 1.906 64.246 62.300 0.068 0.000 1.007 3 V CB -1.065 30.790 31.823 0.054 0.000 0.639 3 V HN 0.236 nan 8.190 nan 0.000 0.452 4 L N -0.521 120.716 121.223 0.023 0.000 2.077 4 L HA -0.320 4.020 4.340 0.000 0.000 0.231 4 L C 2.241 179.143 176.870 0.054 0.000 1.100 4 L CA 2.828 57.676 54.840 0.014 0.000 0.819 4 L CB -1.236 40.804 42.059 -0.032 0.000 0.913 4 L HN 0.530 nan 8.230 nan 0.000 0.446 5 Y N 0.414 120.690 120.300 -0.040 0.000 1.956 5 Y HA -0.398 4.152 4.550 0.000 0.000 0.258 5 Y C 2.770 178.692 175.900 0.037 0.000 1.152 5 Y CA 2.311 60.410 58.100 -0.002 0.000 1.093 5 Y CB -1.166 37.297 38.460 0.005 0.000 0.945 5 Y HN 0.374 nan 8.280 nan 0.000 0.488 6 S N 0.830 116.500 115.700 -0.051 0.000 2.407 6 S HA -0.331 4.139 4.470 0.000 0.000 0.244 6 S C 2.047 176.554 174.600 -0.156 0.000 1.077 6 S CA 2.248 60.381 58.200 -0.112 0.000 1.159 6 S CB -1.141 62.099 63.200 0.067 0.000 1.045 6 S HN 0.568 nan 8.310 nan 0.000 0.438 7 L N 0.877 122.064 121.223 -0.061 0.000 2.230 7 L HA -0.246 4.094 4.340 0.000 0.000 0.217 7 L C 2.282 179.118 176.870 -0.056 0.000 1.090 7 L CA 1.221 56.049 54.840 -0.020 0.000 0.771 7 L CB -0.888 41.189 42.059 0.030 0.000 0.892 7 L HN 0.272 nan 8.230 nan 0.000 0.438 8 S N -0.503 115.112 115.700 -0.142 0.000 2.357 8 S HA -0.060 4.410 4.470 0.000 0.000 0.209 8 S C 1.798 176.282 174.600 -0.193 0.000 1.023 8 S CA 0.383 58.494 58.200 -0.148 0.000 0.933 8 S CB -0.100 63.012 63.200 -0.146 0.000 0.897 8 S HN 0.163 nan 8.310 nan 0.000 0.529 9 K N 1.679 121.889 120.400 -0.317 0.000 2.366 9 K HA -0.091 4.229 4.320 0.000 0.000 0.202 9 K C 1.784 178.268 176.600 -0.194 0.000 1.045 9 K CA 1.483 57.643 56.287 -0.212 0.000 0.934 9 K CB -0.779 31.600 32.500 -0.201 0.000 0.746 9 K HN 0.269 nan 8.250 nan 0.000 0.470 10 T N 0.638 115.045 114.554 -0.246 0.000 2.639 10 T HA -0.071 4.279 4.350 0.000 0.000 0.261 10 T C 1.593 176.184 174.700 -0.182 0.000 1.053 10 T CA 1.644 63.584 62.100 -0.267 0.000 1.158 10 T CB -0.175 68.593 68.868 -0.166 0.000 0.863 10 T HN 0.149 nan 8.240 nan 0.000 0.413 11 L N 0.805 121.954 121.223 -0.123 0.000 2.017 11 L HA -0.093 4.247 4.340 0.000 0.000 0.208 11 L C 2.718 179.520 176.870 -0.115 0.000 1.073 11 L CA 1.482 56.254 54.840 -0.113 0.000 0.745 11 L CB -0.641 41.386 42.059 -0.053 0.000 0.894 11 L HN 0.228 nan 8.230 nan 0.000 0.432 12 K N 0.804 121.148 120.400 -0.093 0.000 1.978 12 K HA -0.241 4.079 4.320 0.000 0.000 0.214 12 K C 1.455 178.012 176.600 -0.071 0.000 1.049 12 K CA 2.237 58.482 56.287 -0.069 0.000 0.939 12 K CB -0.212 32.258 32.500 -0.049 0.000 0.721 12 K HN 0.114 nan 8.250 nan 0.000 0.441 13 D N -0.245 120.115 120.400 -0.066 0.000 2.411 13 D HA -0.075 4.565 4.640 0.000 0.000 0.226 13 D C 0.820 177.061 176.300 -0.098 0.000 0.988 13 D CA 0.744 54.715 54.000 -0.048 0.000 0.938 13 D CB 0.248 41.050 40.800 0.002 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.281 122.456 122.820 -0.138 0.000 2.106 14 A HA 0.134 4.454 4.320 0.000 0.000 0.218 14 A C 1.917 179.404 177.584 -0.162 0.000 1.718 14 A CA 0.072 51.990 52.037 -0.198 0.000 0.768 14 A CB -0.243 18.581 19.000 -0.294 0.000 1.321 14 A HN 0.073 nan 8.150 nan 0.000 0.567 15 R N -0.049 120.366 120.500 -0.142 0.000 2.371 15 R HA -0.149 4.191 4.340 0.000 0.000 0.226 15 R C 0.402 176.658 176.300 -0.074 0.000 1.132 15 R CA 1.668 57.705 56.100 -0.105 0.000 1.027 15 R CB -0.144 30.108 30.300 -0.079 0.000 0.848 15 R HN 0.530 nan 8.270 nan 0.000 0.479 16 D N -0.556 119.802 120.400 -0.070 0.000 2.615 16 D HA -0.007 4.633 4.640 0.000 0.000 0.259 16 D C 0.773 177.048 176.300 -0.041 0.000 0.999 16 D CA 0.690 54.662 54.000 -0.046 0.000 0.938 16 D CB 0.135 40.914 40.800 -0.035 0.000 1.121 16 D HN 0.115 nan 8.370 nan 0.000 0.487 17 K N 0.545 120.915 120.400 -0.050 0.000 2.504 17 K HA 0.254 4.574 4.320 0.000 0.000 0.199 17 K C -0.015 176.563 176.600 -0.037 0.000 1.028 17 K CA 0.129 56.393 56.287 -0.038 0.000 1.164 17 K CB 0.505 32.984 32.500 -0.036 0.000 0.877 17 K HN 0.126 nan 8.250 nan 0.000 0.508 18 I N 1.441 121.983 120.570 -0.046 0.000 2.595 18 I HA 0.149 4.319 4.170 0.000 0.000 0.275 18 I C -0.737 175.373 176.117 -0.011 0.000 1.092 18 I CA -0.931 60.352 61.300 -0.028 0.000 1.145 18 I CB 1.203 39.155 38.000 -0.079 0.000 1.276 18 I HN -0.262 nan 8.210 nan 0.000 0.497 19 V N 0.106 120.029 119.914 0.014 0.000 3.114 19 V HA 0.458 4.578 4.120 0.000 0.000 0.308 19 V C 0.087 176.201 176.094 0.034 0.000 1.168 19 V CA -1.124 61.186 62.300 0.016 0.000 1.015 19 V CB 1.862 33.686 31.823 0.001 0.000 1.050 19 V HN 0.594 nan 8.190 nan 0.000 0.433 20 E N 1.021 121.240 120.200 0.032 0.000 3.254 20 E HA 0.258 4.608 4.350 0.000 0.000 0.221 20 E C 0.799 177.415 176.600 0.026 0.000 1.079 20 E CA 1.568 57.988 56.400 0.034 0.000 0.921 20 E CB -0.805 28.909 29.700 0.022 0.000 0.947 20 E HN 1.329 nan 8.360 nan 0.000 0.554 21 G N 2.453 111.272 108.800 0.030 0.000 1.884 21 G HA2 -0.202 3.758 3.960 0.000 0.000 0.053 21 G HA3 -0.202 3.758 3.960 0.000 0.000 0.053 21 G C 0.198 175.112 174.900 0.022 0.000 0.780 21 G CA -0.284 44.828 45.100 0.020 0.000 1.118 21 G HN 0.665 nan 8.290 nan 0.000 0.344 22 T N 1.154 115.720 114.554 0.020 0.000 2.462 22 T HA -0.112 4.238 4.350 0.000 0.000 0.239 22 T C 0.663 175.380 174.700 0.030 0.000 0.965 22 T CA 1.112 63.224 62.100 0.020 0.000 1.270 22 T CB -0.457 68.422 68.868 0.018 0.000 1.025 22 T HN 0.843 nan 8.240 nan 0.000 0.406 23 L N 4.971 126.211 121.223 0.028 0.000 2.417 23 L HA 0.236 4.576 4.340 0.000 0.000 0.268 23 L C 1.406 178.321 176.870 0.075 0.000 1.158 23 L CA -0.741 54.128 54.840 0.048 0.000 0.819 23 L CB 0.521 42.601 42.059 0.035 0.000 1.112 23 L HN 0.889 nan 8.230 nan 0.000 0.458 24 Y N 2.280 122.559 120.300 -0.035 0.000 2.030 24 Y HA -0.364 4.186 4.550 0.000 0.000 0.274 24 Y C 2.676 178.569 175.900 -0.012 0.000 1.153 24 Y CA 2.024 60.103 58.100 -0.034 0.000 1.115 24 Y CB -0.464 37.965 38.460 -0.052 0.000 0.969 24 Y HN 0.794 nan 8.280 nan 0.000 0.488 25 S N 0.708 116.364 115.700 -0.072 0.000 2.448 25 S HA -0.303 4.167 4.470 0.000 0.000 0.247 25 S C 1.270 175.780 174.600 -0.149 0.000 1.033 25 S CA 1.643 59.757 58.200 -0.142 0.000 1.003 25 S CB -1.024 62.165 63.200 -0.018 0.000 0.786 25 S HN 0.735 nan 8.310 nan 0.000 0.495 26 N N 1.448 120.081 118.700 -0.112 0.000 2.398 26 N HA 0.083 4.823 4.740 0.000 0.000 0.188 26 N C 1.234 176.684 175.510 -0.099 0.000 1.122 26 N CA 0.955 53.958 53.050 -0.078 0.000 0.866 26 N CB 0.431 38.894 38.487 -0.039 0.000 0.970 26 N HN 0.727 nan 8.380 nan 0.000 0.462 27 V N -3.450 116.352 119.914 -0.187 0.000 3.392 27 V HA 0.175 4.295 4.120 0.000 0.000 0.285 27 V C 2.050 177.978 176.094 -0.276 0.000 1.582 27 V CA 0.512 62.706 62.300 -0.177 0.000 1.034 27 V CB 0.028 31.775 31.823 -0.127 0.000 0.846 27 V HN 0.144 nan 8.190 nan 0.000 0.431 28 S N 1.657 117.068 115.700 -0.482 0.000 2.378 28 S HA -0.355 4.115 4.470 0.000 0.000 0.229 28 S C 1.519 176.018 174.600 -0.169 0.000 1.052 28 S CA 2.320 60.219 58.200 -0.502 0.000 1.084 28 S CB -1.084 61.867 63.200 -0.415 0.000 0.950 28 S HN 0.666 nan 8.310 nan 0.000 0.440 29 D N 0.992 121.336 120.400 -0.094 0.000 2.309 29 D HA 0.010 4.650 4.640 0.000 0.000 0.212 29 D C 1.744 178.075 176.300 0.051 0.000 0.968 29 D CA 0.837 54.840 54.000 0.005 0.000 0.882 29 D CB -0.206 40.610 40.800 0.027 0.000 0.918 29 D HN 0.408 nan 8.370 nan 0.000 0.503 30 L N 0.565 121.788 121.223 0.000 0.000 2.185 30 L HA -0.031 4.309 4.340 0.000 0.000 0.198 30 L C 2.003 178.876 176.870 0.006 0.000 1.079 30 L CA 0.771 55.612 54.840 0.001 0.000 0.780 30 L CB -0.489 41.547 42.059 -0.037 0.000 0.955 30 L HN -0.206 nan 8.230 nan 0.000 0.462 31 I N 0.223 120.797 120.570 0.006 0.000 2.093 31 I HA -0.381 3.789 4.170 0.000 0.000 0.239 31 I C 2.546 178.753 176.117 0.149 0.000 1.026 31 I CA 1.465 62.827 61.300 0.103 0.000 1.295 31 I CB -1.831 36.270 38.000 0.168 0.000 1.007 31 I HN 0.435 nan 8.210 nan 0.000 0.401 32 Q N 0.336 120.200 119.800 0.105 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.159 178.203 176.000 0.074 0.000 1.031 32 Q CA 2.749 58.607 55.803 0.091 0.000 0.886 32 Q CB -0.965 27.817 28.738 0.073 0.000 0.982 32 Q HN 0.644 nan 8.270 nan 0.000 0.417 33 Q N 0.152 119.991 119.800 0.065 0.000 2.124 33 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 33 Q C 1.793 177.786 176.000 -0.012 0.000 1.015 33 Q CA 2.393 58.211 55.803 0.026 0.000 0.890 33 Q CB -0.904 27.812 28.738 -0.036 0.000 0.966 33 Q HN 0.349 nan 8.270 nan 0.000 0.412 34 F N 1.135 121.000 119.950 -0.142 0.000 2.008 34 F HA -0.318 4.209 4.527 0.000 0.000 0.297 34 F C 1.914 177.647 175.800 -0.112 0.000 1.156 34 F CA 2.439 60.343 58.000 -0.159 0.000 1.191 34 F CB -1.046 37.862 39.000 -0.154 0.000 0.955 34 F HN 0.254 nan 8.300 nan 0.000 0.497 35 N N 0.404 119.004 118.700 -0.165 0.000 2.058 35 N HA -0.374 4.366 4.740 0.000 0.000 0.200 35 N C 1.856 177.223 175.510 -0.239 0.000 1.033 35 N CA 2.089 55.004 53.050 -0.225 0.000 0.880 35 N CB -1.078 37.404 38.487 -0.009 0.000 1.069 35 N HN 0.457 nan 8.380 nan 0.000 0.461 36 Q N 1.121 120.844 119.800 -0.128 0.000 2.188 36 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 36 Q C 2.020 177.925 176.000 -0.157 0.000 1.018 36 Q CA 2.254 57.995 55.803 -0.103 0.000 0.910 36 Q CB -0.558 28.148 28.738 -0.053 0.000 0.979 36 Q HN 0.543 nan 8.270 nan 0.000 0.413 37 M N -0.551 118.908 119.600 -0.236 0.000 2.200 37 M HA -0.191 4.289 4.480 0.000 0.000 0.261 37 M C 1.981 178.131 176.300 -0.250 0.000 1.074 37 M CA 2.392 57.543 55.300 -0.249 0.000 1.098 37 M CB -0.361 32.041 32.600 -0.330 0.000 1.268 37 M HN 0.427 nan 8.290 nan 0.000 0.432 38 I N 0.730 121.086 120.570 -0.357 0.000 2.178 38 I HA -0.450 3.720 4.170 0.000 0.000 0.243 38 I C 2.348 178.405 176.117 -0.101 0.000 1.019 38 I CA 2.176 63.351 61.300 -0.209 0.000 1.294 38 I CB -1.119 36.734 38.000 -0.244 0.000 0.996 38 I HN 0.483 nan 8.210 nan 0.000 0.415 39 I N 0.471 120.972 120.570 -0.116 0.000 2.052 39 I HA -0.335 3.835 4.170 0.000 0.000 0.235 39 I C 2.676 178.720 176.117 -0.122 0.000 1.046 39 I CA 2.324 63.574 61.300 -0.082 0.000 1.308 39 I CB -1.020 36.933 38.000 -0.077 0.000 1.031 39 I HN 0.293 nan 8.210 nan 0.000 0.395 40 T N 1.136 115.586 114.554 -0.173 0.000 2.714 40 T HA -0.240 4.110 4.350 0.000 0.000 0.268 40 T C 1.773 176.257 174.700 -0.360 0.000 1.036 40 T CA 1.565 63.503 62.100 -0.271 0.000 1.148 40 T CB -0.174 68.518 68.868 -0.294 0.000 0.856 40 T HN 0.177 nan 8.240 nan 0.000 0.462 41 M N 1.174 120.588 119.600 -0.310 0.000 2.111 41 M HA 0.078 4.558 4.480 0.000 0.000 0.257 41 M C 0.897 177.052 176.300 -0.241 0.000 1.096 41 M CA 0.698 55.749 55.300 -0.415 0.000 1.117 41 M CB -1.569 30.714 32.600 -0.530 0.000 1.265 41 M HN 0.147 nan 8.290 nan 0.000 0.427 42 N N 1.334 120.024 118.700 -0.017 0.000 1.722 42 N HA -0.095 4.645 4.740 0.000 0.000 0.342 42 N C 1.177 176.742 175.510 0.092 0.000 1.252 42 N CA 1.473 54.622 53.050 0.165 0.000 0.780 42 N CB 0.005 38.590 38.487 0.164 0.000 0.999 42 N HN 0.709 nan 8.380 nan 0.000 0.513 43 G N 2.347 111.244 108.800 0.162 0.000 2.490 43 G HA2 -0.271 3.689 3.960 0.000 0.000 0.214 43 G HA3 -0.271 3.689 3.960 0.000 0.000 0.214 43 G C 0.183 175.165 174.900 0.138 0.000 1.151 43 G CA -0.246 44.925 45.100 0.118 0.000 0.684 43 G HN 0.616 nan 8.290 nan 0.000 0.518 44 N N 1.994 120.761 118.700 0.111 0.000 2.492 44 N HA 0.376 5.116 4.740 0.000 0.000 0.260 44 N C -0.179 175.533 175.510 0.336 0.000 1.215 44 N CA 0.530 53.688 53.050 0.181 0.000 0.923 44 N CB 1.311 39.914 38.487 0.194 0.000 1.092 44 N HN 0.694 nan 8.380 nan 0.000 0.448 45 E N 0.827 121.214 120.200 0.312 0.000 2.207 45 E HA 0.480 4.830 4.350 0.000 0.000 0.270 45 E C -1.225 175.601 176.600 0.376 0.000 0.927 45 E CA -0.475 56.160 56.400 0.391 0.000 0.799 45 E CB 0.922 30.752 29.700 0.217 0.000 1.172 45 E HN 0.258 nan 8.360 nan 0.000 0.404 46 F N 1.046 121.187 119.950 0.319 0.000 2.620 46 F HA 0.422 4.949 4.527 0.000 0.000 0.320 46 F C -0.456 175.579 175.800 0.392 0.000 1.069 46 F CA -0.629 57.590 58.000 0.365 0.000 0.953 46 F CB 2.182 41.477 39.000 0.491 0.000 1.322 46 F HN 0.350 nan 8.300 nan 0.000 0.479 47 Q N 1.069 121.157 119.800 0.481 0.000 2.284 47 Q HA 0.598 4.938 4.340 0.000 0.000 0.269 47 Q C -1.713 174.481 176.000 0.323 0.000 1.026 47 Q CA -0.632 55.374 55.803 0.337 0.000 0.831 47 Q CB 2.438 31.268 28.738 0.153 0.000 1.322 47 Q HN 0.843 nan 8.270 nan 0.000 0.419 48 T N 0.128 114.875 114.554 0.321 0.000 2.909 48 T HA 0.890 5.240 4.350 0.000 0.000 0.299 48 T C 0.312 175.081 174.700 0.115 0.000 1.073 48 T CA 0.216 62.448 62.100 0.221 0.000 0.999 48 T CB 1.642 70.682 68.868 0.286 0.000 1.098 48 T HN 1.277 nan 8.240 nan 0.000 0.477 49 G N 0.585 109.412 108.800 0.045 0.000 2.587 49 G HA2 0.369 4.329 3.960 0.000 0.000 0.212 49 G HA3 0.369 4.329 3.960 0.000 0.000 0.212 49 G C 0.524 175.429 174.900 0.008 0.000 1.327 49 G CA 0.558 45.658 45.100 -0.001 0.000 0.898 49 G HN 2.709 nan 8.290 nan 0.000 0.551 50 G N -1.378 107.422 108.800 0.000 0.000 2.164 50 G HA2 0.217 4.177 3.960 0.000 0.000 0.212 50 G HA3 0.217 4.177 3.960 0.000 0.000 0.212 50 G C 0.076 174.983 174.900 0.012 0.000 1.031 50 G CA 0.775 45.880 45.100 0.009 0.000 0.730 50 G HN 2.215 nan 8.290 nan 0.000 0.501 51 I N -0.087 120.490 120.570 0.011 0.000 2.599 51 I HA 0.541 4.711 4.170 0.000 0.000 0.285 51 I C 0.739 176.878 176.117 0.037 0.000 1.168 51 I CA 0.694 62.008 61.300 0.023 0.000 1.060 51 I CB 0.899 38.913 38.000 0.023 0.000 1.249 51 I HN 1.693 nan 8.210 nan 0.000 0.442 52 G N 6.582 115.409 108.800 0.045 0.000 2.569 52 G HA2 -0.312 3.648 3.960 0.000 0.000 0.259 52 G HA3 -0.312 3.648 3.960 0.000 0.000 0.259 52 G C 0.125 175.068 174.900 0.073 0.000 1.263 52 G CA 0.143 45.281 45.100 0.063 0.000 0.928 52 G HN 0.724 nan 8.290 nan 0.000 0.572 53 N N 0.642 119.407 118.700 0.109 0.000 2.683 53 N HA 0.172 4.912 4.740 0.000 0.000 0.256 53 N C -0.054 175.567 175.510 0.185 0.000 1.270 53 N CA 0.311 53.442 53.050 0.134 0.000 0.954 53 N CB -0.180 38.392 38.487 0.141 0.000 1.289 53 N HN 0.465 nan 8.380 nan 0.000 0.508 54 L N 1.241 122.510 121.223 0.077 0.000 2.280 54 L HA 0.507 4.847 4.340 0.000 0.000 0.287 54 L C -2.402 174.445 176.870 -0.039 0.000 1.023 54 L CA -1.980 52.828 54.840 -0.052 0.000 0.819 54 L CB 1.263 43.229 42.059 -0.156 0.000 1.212 54 L HN -0.105 nan 8.230 nan 0.000 0.420 55 P HA 0.162 nan 4.420 nan 0.000 0.265 55 P C -0.919 176.364 177.300 -0.028 0.000 1.193 55 P CA 0.374 63.464 63.100 -0.016 0.000 0.765 55 P CB 0.342 32.043 31.700 0.001 0.000 0.823 56 I N 3.872 124.427 120.570 -0.025 0.000 2.315 56 I HA 0.383 4.553 4.170 0.000 0.000 0.291 56 I C 0.733 176.807 176.117 -0.072 0.000 1.006 56 I CA -0.310 60.977 61.300 -0.021 0.000 1.265 56 I CB 0.691 38.682 38.000 -0.014 0.000 1.387 56 I HN 0.133 nan 8.210 nan 0.000 0.475 57 R N 4.543 124.990 120.500 -0.089 0.000 2.628 57 R HA 0.488 4.828 4.340 0.000 0.000 0.288 57 R C -1.167 174.846 176.300 -0.479 0.000 0.980 57 R CA -1.019 54.863 56.100 -0.363 0.000 0.891 57 R CB 1.967 31.910 30.300 -0.594 0.000 1.188 57 R HN 0.509 nan 8.270 nan 0.000 0.450 58 N N 1.335 119.707 118.700 -0.547 0.000 2.405 58 N HA 0.487 5.227 4.740 0.000 0.000 0.299 58 N C -1.507 173.711 175.510 -0.487 0.000 1.075 58 N CA -0.363 52.506 53.050 -0.302 0.000 0.884 58 N CB 1.007 39.451 38.487 -0.071 0.000 1.194 58 N HN 0.308 nan 8.380 nan 0.000 0.491 59 W N 0.141 121.567 121.300 0.209 0.000 3.022 59 W HA 0.545 5.205 4.660 0.000 0.000 0.335 59 W C -0.663 175.999 176.519 0.238 0.000 1.133 59 W CA -0.602 56.830 57.345 0.145 0.000 1.219 59 W CB 0.649 30.067 29.460 -0.070 0.000 1.409 59 W HN 0.327 nan 8.180 nan 0.000 0.507 60 N N 0.539 119.467 118.700 0.379 0.000 2.577 60 N HA 0.773 5.513 4.740 0.000 0.000 0.285 60 N C -1.745 173.929 175.510 0.274 0.000 1.309 60 N CA -0.717 52.584 53.050 0.418 0.000 0.798 60 N CB 1.649 40.291 38.487 0.259 0.000 1.463 60 N HN 0.138 nan 8.380 nan 0.000 0.518 61 F N -0.221 119.872 119.950 0.239 0.000 2.576 61 F HA 0.488 5.015 4.527 0.000 0.000 0.313 61 F C -0.606 175.368 175.800 0.290 0.000 1.078 61 F CA -0.749 57.462 58.000 0.352 0.000 0.921 61 F CB 1.868 40.968 39.000 0.168 0.000 1.232 61 F HN 0.295 nan 8.300 nan 0.000 0.459 62 D N 2.820 123.540 120.400 0.533 0.000 2.926 62 D HA 0.134 4.774 4.640 0.000 0.000 0.234 62 D C -1.898 174.355 176.300 -0.079 0.000 1.434 62 D CA 0.137 54.237 54.000 0.167 0.000 0.951 62 D CB 0.076 40.862 40.800 -0.023 0.000 1.500 62 D HN 0.189 nan 8.370 nan 0.000 0.558 63 F N 0.193 120.184 119.950 0.069 0.000 2.579 63 F HA 0.680 5.207 4.527 0.000 0.000 0.324 63 F C 1.383 177.202 175.800 0.032 0.000 1.058 63 F CA -0.553 57.476 58.000 0.048 0.000 0.944 63 F CB 1.523 40.576 39.000 0.088 0.000 1.245 63 F HN 0.059 nan 8.300 nan 0.000 0.477 64 G N 0.811 109.717 108.800 0.177 0.000 2.651 64 G HA2 0.469 4.429 3.960 0.000 0.000 0.260 64 G HA3 0.469 4.429 3.960 0.000 0.000 0.260 64 G C 0.055 175.033 174.900 0.131 0.000 1.216 64 G CA -0.446 44.722 45.100 0.113 0.000 0.913 64 G HN 0.548 nan 8.290 nan 0.000 0.535 65 L N -1.419 119.864 121.223 0.100 0.000 2.718 65 L HA 0.594 4.934 4.340 0.000 0.000 0.166 65 L C 0.103 177.061 176.870 0.146 0.000 1.893 65 L CA -0.635 54.268 54.840 0.106 0.000 2.845 65 L CB 0.106 42.213 42.059 0.080 0.000 2.993 65 L HN 0.214 nan 8.230 nan 0.000 0.684 66 L N -0.747 120.575 121.223 0.165 0.000 2.455 66 L HA 0.396 4.736 4.340 0.000 0.000 0.264 66 L C -0.230 176.768 176.870 0.213 0.000 0.968 66 L CA -0.758 54.220 54.840 0.229 0.000 0.827 66 L CB 1.849 44.081 42.059 0.288 0.000 1.317 66 L HN 0.472 nan 8.230 nan 0.000 0.407 67 G N 0.202 109.162 108.800 0.266 0.000 2.526 67 G HA2 0.164 4.124 3.960 0.000 0.000 0.293 67 G HA3 0.164 4.124 3.960 0.000 0.000 0.293 67 G C 0.921 175.781 174.900 -0.067 0.000 0.882 67 G CA 0.032 45.175 45.100 0.072 0.000 1.656 67 G HN 0.766 nan 8.290 nan 0.000 0.474 68 T N 0.101 114.624 114.554 -0.052 0.000 3.227 68 T HA -0.062 4.288 4.350 0.000 0.000 0.257 68 T C 2.157 176.584 174.700 -0.455 0.000 1.162 68 T CA 0.801 62.809 62.100 -0.155 0.000 1.051 68 T CB -0.243 68.654 68.868 0.048 0.000 0.953 68 T HN 0.577 nan 8.240 nan 0.000 0.535 69 T N 1.386 115.731 114.554 -0.349 0.000 2.688 69 T HA 0.159 4.509 4.350 0.000 0.000 0.237 69 T C 1.063 175.508 174.700 -0.425 0.000 1.120 69 T CA -0.394 61.515 62.100 -0.318 0.000 1.469 69 T CB -0.966 67.789 68.868 -0.187 0.000 1.032 69 T HN 0.313 nan 8.240 nan 0.000 0.405 70 L N 1.745 122.752 121.223 -0.360 0.000 2.677 70 L HA -0.092 4.248 4.340 0.000 0.000 0.320 70 L C 1.733 178.416 176.870 -0.311 0.000 1.275 70 L CA -0.206 54.447 54.840 -0.311 0.000 0.854 70 L CB 0.065 41.935 42.059 -0.315 0.000 1.086 70 L HN 0.388 nan 8.230 nan 0.000 0.533 71 L N 2.708 123.831 121.223 -0.166 0.000 2.062 71 L HA 0.058 4.398 4.340 0.000 0.000 0.202 71 L C 0.927 177.780 176.870 -0.028 0.000 1.079 71 L CA 1.576 56.373 54.840 -0.072 0.000 0.755 71 L CB -0.203 41.829 42.059 -0.044 0.000 0.913 71 L HN 0.661 nan 8.230 nan 0.000 0.445 72 N N -1.395 117.274 118.700 -0.051 0.000 2.491 72 N HA 0.505 5.245 4.740 0.000 0.000 0.279 72 N C -1.271 174.196 175.510 -0.071 0.000 1.236 72 N CA -0.433 52.599 53.050 -0.030 0.000 0.982 72 N CB 0.605 39.080 38.487 -0.021 0.000 1.194 72 N HN -0.011 nan 8.380 nan 0.000 0.582 73 L N 1.099 122.305 121.223 -0.030 0.000 2.294 73 L HA 0.375 4.715 4.340 0.000 0.000 0.283 73 L C -0.642 176.242 176.870 0.024 0.000 1.015 73 L CA -1.021 53.806 54.840 -0.021 0.000 0.831 73 L CB 0.922 43.025 42.059 0.074 0.000 1.217 73 L HN 0.605 nan 8.230 nan 0.000 0.420 74 D N 2.946 123.360 120.400 0.024 0.000 2.255 74 D HA 0.228 4.868 4.640 0.000 0.000 0.249 74 D C 0.939 177.293 176.300 0.090 0.000 1.078 74 D CA -0.254 53.772 54.000 0.043 0.000 0.896 74 D CB 2.241 43.054 40.800 0.022 0.000 1.194 74 D HN 0.494 nan 8.370 nan 0.000 0.429 75 A N 3.809 126.664 122.820 0.059 0.000 1.909 75 A HA -0.417 3.903 4.320 0.000 0.000 0.221 75 A C 1.962 179.585 177.584 0.065 0.000 1.223 75 A CA 2.669 54.737 52.037 0.053 0.000 0.658 75 A CB -1.407 17.611 19.000 0.030 0.000 0.831 75 A HN 0.821 nan 8.150 nan 0.000 0.462 76 N N -1.923 116.816 118.700 0.065 0.000 2.184 76 N HA -0.247 4.493 4.740 0.000 0.000 0.190 76 N C 1.489 177.060 175.510 0.100 0.000 1.011 76 N CA 2.154 55.243 53.050 0.065 0.000 0.867 76 N CB -0.442 38.081 38.487 0.059 0.000 0.993 76 N HN 0.602 nan 8.380 nan 0.000 0.433 77 Y N 0.246 120.541 120.300 -0.008 0.000 2.200 77 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 77 Y C 2.060 177.952 175.900 -0.014 0.000 1.137 77 Y CA 1.250 59.345 58.100 -0.009 0.000 1.163 77 Y CB -0.552 37.903 38.460 -0.009 0.000 0.988 77 Y HN -0.043 nan 8.280 nan 0.000 0.518 78 V N 0.472 120.387 119.914 0.002 0.000 2.214 78 V HA -0.323 3.797 4.120 0.000 0.000 0.244 78 V C 2.387 178.409 176.094 -0.120 0.000 1.045 78 V CA 2.262 64.507 62.300 -0.093 0.000 0.993 78 V CB -0.887 30.927 31.823 -0.015 0.000 0.633 78 V HN 0.285 nan 8.190 nan 0.000 0.449 79 E N 0.842 121.009 120.200 -0.055 0.000 2.164 79 E HA -0.281 4.069 4.350 0.000 0.000 0.206 79 E C 2.301 178.867 176.600 -0.057 0.000 1.032 79 E CA 2.422 58.796 56.400 -0.043 0.000 0.832 79 E CB -0.827 28.864 29.700 -0.015 0.000 0.742 79 E HN 0.870 nan 8.360 nan 0.000 0.460 80 T N -2.249 112.259 114.554 -0.075 0.000 3.113 80 T HA 0.214 4.564 4.350 0.000 0.000 0.263 80 T C 1.637 176.271 174.700 -0.110 0.000 1.143 80 T CA 0.965 63.022 62.100 -0.071 0.000 1.090 80 T CB 0.197 69.031 68.868 -0.057 0.000 0.922 80 T HN 0.178 nan 8.240 nan 0.000 0.521 81 A N 1.608 124.320 122.820 -0.181 0.000 1.938 81 A HA 0.368 4.688 4.320 0.000 0.000 0.207 81 A C 2.450 179.955 177.584 -0.133 0.000 1.292 81 A CA 0.087 51.995 52.037 -0.215 0.000 0.700 81 A CB -0.289 18.479 19.000 -0.386 0.000 0.947 81 A HN 0.329 nan 8.150 nan 0.000 0.476 82 R N 0.425 120.856 120.500 -0.115 0.000 2.117 82 R HA -0.172 4.168 4.340 0.000 0.000 0.243 82 R C 2.041 178.337 176.300 -0.006 0.000 1.143 82 R CA 1.551 57.612 56.100 -0.065 0.000 0.968 82 R CB -0.326 29.945 30.300 -0.047 0.000 0.863 82 R HN 0.626 nan 8.270 nan 0.000 0.444 83 N N -0.024 118.681 118.700 0.007 0.000 2.364 83 N HA -0.113 4.627 4.740 0.000 0.000 0.183 83 N C 0.793 176.375 175.510 0.120 0.000 1.022 83 N CA 1.406 54.489 53.050 0.055 0.000 0.883 83 N CB 0.157 38.666 38.487 0.037 0.000 0.965 83 N HN 0.151 nan 8.380 nan 0.000 0.438 84 T N 0.386 115.004 114.554 0.107 0.000 3.051 84 T HA 0.229 4.579 4.350 0.000 0.000 0.255 84 T C 1.954 176.736 174.700 0.135 0.000 1.085 84 T CA -0.022 62.189 62.100 0.186 0.000 1.109 84 T CB 0.448 69.414 68.868 0.164 0.000 0.921 84 T HN 0.183 nan 8.240 nan 0.000 0.488 85 I N 1.234 121.832 120.570 0.047 0.000 2.333 85 I HA -0.063 4.107 4.170 0.000 0.000 0.246 85 I C 1.833 178.058 176.117 0.180 0.000 1.106 85 I CA 0.894 62.213 61.300 0.031 0.000 1.411 85 I CB -0.261 37.701 38.000 -0.063 0.000 1.082 85 I HN 0.061 nan 8.210 nan 0.000 0.420 86 D N 0.226 120.720 120.400 0.156 0.000 2.411 86 D HA -0.210 4.430 4.640 0.000 0.000 0.226 86 D C 1.525 177.984 176.300 0.265 0.000 0.988 86 D CA 1.167 55.270 54.000 0.171 0.000 0.938 86 D CB 0.022 40.901 40.800 0.131 0.000 0.883 86 D HN 0.409 nan 8.370 nan 0.000 0.525 87 Y N -0.759 119.654 120.300 0.188 0.000 2.479 87 Y HA 0.038 4.588 4.550 0.000 0.000 0.283 87 Y C 1.556 177.469 175.900 0.023 0.000 1.109 87 Y CA 0.367 58.541 58.100 0.124 0.000 1.239 87 Y CB -0.057 38.460 38.460 0.094 0.000 1.108 87 Y HN -0.210 nan 8.280 nan 0.000 0.548 88 F N -1.061 118.871 119.950 -0.029 0.000 2.234 88 F HA -0.083 4.444 4.527 0.000 0.000 0.296 88 F C 2.197 177.985 175.800 -0.020 0.000 1.089 88 F CA 1.035 58.997 58.000 -0.063 0.000 1.343 88 F CB -0.988 37.997 39.000 -0.025 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.206 120.221 119.914 0.169 0.000 2.222 89 V HA -0.336 3.784 4.120 0.000 0.000 0.240 89 V C 2.052 178.149 176.094 0.005 0.000 1.040 89 V CA 2.244 64.587 62.300 0.071 0.000 0.988 89 V CB -0.926 30.938 31.823 0.068 0.000 0.633 89 V HN 0.178 nan 8.190 nan 0.000 0.452 90 D N -0.928 119.491 120.400 0.031 0.000 2.369 90 D HA -0.228 4.412 4.640 0.000 0.000 0.213 90 D C 1.545 177.789 176.300 -0.093 0.000 0.982 90 D CA 1.114 55.135 54.000 0.034 0.000 0.931 90 D CB -0.115 40.766 40.800 0.135 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.096 119.560 119.950 -0.490 0.000 2.135 91 F HA -0.016 4.511 4.527 0.000 0.000 0.280 91 F C 2.226 177.645 175.800 -0.634 0.000 1.109 91 F CA 0.760 58.157 58.000 -1.006 0.000 1.163 91 F CB -0.825 37.484 39.000 -1.151 0.000 1.062 91 F HN -0.132 nan 8.300 nan 0.000 0.496 92 V N 1.184 120.773 119.914 -0.541 0.000 2.311 92 V HA -0.407 3.713 4.120 0.000 0.000 0.256 92 V C 2.164 178.019 176.094 -0.398 0.000 1.077 92 V CA 2.375 64.379 62.300 -0.493 0.000 1.067 92 V CB -1.094 30.627 31.823 -0.170 0.000 0.659 92 V HN 0.450 nan 8.190 nan 0.000 0.451 93 D N 0.523 120.769 120.400 -0.256 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 2.001 178.186 176.300 -0.191 0.000 0.995 93 D CA 1.744 55.654 54.000 -0.151 0.000 0.834 93 D CB -0.417 40.345 40.800 -0.064 0.000 0.967 93 D HN 0.386 nan 8.370 nan 0.000 0.446 94 N N -0.538 118.026 118.700 -0.227 0.000 2.513 94 N HA -0.110 4.630 4.740 0.000 0.000 0.187 94 N C 1.618 176.957 175.510 -0.285 0.000 1.056 94 N CA 0.443 53.392 53.050 -0.167 0.000 0.907 94 N CB 0.312 38.844 38.487 0.075 0.000 0.954 94 N HN 0.189 nan 8.380 nan 0.000 0.445 95 V N -0.229 119.390 119.914 -0.491 0.000 2.436 95 V HA -0.112 4.008 4.120 0.000 0.000 0.240 95 V C 2.499 178.450 176.094 -0.240 0.000 1.040 95 V CA 0.699 62.724 62.300 -0.457 0.000 1.052 95 V CB -0.568 30.837 31.823 -0.697 0.000 0.707 95 V HN 0.280 nan 8.190 nan 0.000 0.469 96 C N 0.669 119.843 119.300 -0.210 0.000 2.386 96 C HA -0.270 4.190 4.460 0.000 0.000 0.279 96 C C 2.994 177.944 174.990 -0.068 0.000 1.208 96 C CA 1.851 60.804 59.018 -0.109 0.000 1.747 96 C CB -1.038 26.652 27.740 -0.083 0.000 2.046 96 C HN 0.526 nan 8.230 nan 0.000 0.453 97 M N 0.460 120.017 119.600 -0.073 0.000 2.116 97 M HA -0.248 4.232 4.480 0.000 0.000 0.255 97 M C 1.760 178.026 176.300 -0.056 0.000 1.075 97 M CA 2.383 57.654 55.300 -0.049 0.000 1.087 97 M CB -1.110 31.435 32.600 -0.091 0.000 1.340 97 M HN 0.452 nan 8.290 nan 0.000 0.402 98 D N 0.306 120.658 120.400 -0.081 0.000 2.149 98 D HA -0.199 4.441 4.640 0.000 0.000 0.198 98 D C 1.749 178.042 176.300 -0.013 0.000 0.990 98 D CA 1.301 55.270 54.000 -0.051 0.000 0.839 98 D CB 0.064 40.837 40.800 -0.045 0.000 0.948 98 D HN 0.330 nan 8.370 nan 0.000 0.460 99 E N -1.097 119.097 120.200 -0.010 0.000 2.463 99 E HA 0.166 4.516 4.350 0.000 0.000 0.193 99 E C 0.775 177.409 176.600 0.057 0.000 1.041 99 E CA 0.035 56.447 56.400 0.019 0.000 0.879 99 E CB -0.062 29.641 29.700 0.004 0.000 0.997 99 E HN 0.276 nan 8.360 nan 0.000 0.478 100 M N 0.325 119.960 119.600 0.057 0.000 2.637 100 M HA 0.126 4.606 4.480 0.000 0.000 0.286 100 M C 0.429 176.805 176.300 0.126 0.000 1.246 100 M CA -0.069 55.291 55.300 0.101 0.000 0.978 100 M CB 0.859 33.507 32.600 0.081 0.000 1.417 100 M HN 0.185 nan 8.290 nan 0.000 0.487 101 V N -4.073 115.912 119.914 0.119 0.000 3.180 101 V HA 0.300 4.420 4.120 0.000 0.000 0.246 101 V C 0.559 176.732 176.094 0.132 0.000 1.545 101 V CA -0.461 61.919 62.300 0.134 0.000 1.138 101 V CB 0.014 31.896 31.823 0.098 0.000 0.978 101 V HN 0.240 nan 8.190 nan 0.000 0.437 102 R N 2.606 123.164 120.500 0.096 0.000 2.442 102 R HA 0.549 4.889 4.340 0.000 0.000 0.291 102 R C -0.344 175.997 176.300 0.069 0.000 1.069 102 R CA 0.311 56.453 56.100 0.070 0.000 1.022 102 R CB 0.462 30.790 30.300 0.046 0.000 0.976 102 R HN 0.681 nan 8.270 nan 0.000 0.443 103 E N 0.718 120.934 120.200 0.027 0.000 2.320 103 E HA 0.520 4.870 4.350 0.000 0.000 0.264 103 E C -1.028 175.541 176.600 -0.050 0.000 0.923 103 E CA -1.025 55.346 56.400 -0.047 0.000 0.796 103 E CB 2.320 31.943 29.700 -0.128 0.000 1.262 103 E HN 0.347 nan 8.360 nan 0.000 0.428 104 S N 0.239 115.892 115.700 -0.078 0.000 2.562 104 S HA 0.062 4.532 4.470 0.000 0.000 0.274 104 S C -0.000 174.558 174.600 -0.069 0.000 1.160 104 S CA -0.485 57.683 58.200 -0.054 0.000 0.933 104 S CB 1.462 64.647 63.200 -0.024 0.000 1.100 104 S HN 0.519 nan 8.310 nan 0.000 0.468 105 Q N 3.363 123.127 119.800 -0.060 0.000 1.967 105 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 105 Q C 2.276 178.248 176.000 -0.047 0.000 0.985 105 Q CA 1.646 57.413 55.803 -0.060 0.000 0.839 105 Q CB -0.401 28.309 28.738 -0.047 0.000 0.906 105 Q HN 0.814 nan 8.270 nan 0.000 0.423 106 R N 1.123 121.603 120.500 -0.033 0.000 2.205 106 R HA -0.098 4.242 4.340 0.000 0.000 0.221 106 R C 0.581 176.866 176.300 -0.025 0.000 1.101 106 R CA 1.207 57.291 56.100 -0.026 0.000 0.869 106 R CB -1.430 28.859 30.300 -0.018 0.000 0.815 106 R HN 0.160 nan 8.270 nan 0.000 0.434 107 N N 1.507 120.198 118.700 -0.016 0.000 3.083 107 N HA 0.157 4.897 4.740 0.000 0.000 0.260 107 N C 0.485 175.994 175.510 -0.003 0.000 1.163 107 N CA 0.364 53.410 53.050 -0.005 0.000 1.060 107 N CB 1.018 39.509 38.487 0.007 0.000 1.345 107 N HN 0.573 nan 8.380 nan 0.000 0.515 108 G N 0.365 109.154 108.800 -0.019 0.000 2.744 108 G HA2 -0.136 3.824 3.960 0.000 0.000 0.211 108 G HA3 -0.136 3.824 3.960 0.000 0.000 0.211 108 G C 1.443 176.355 174.900 0.020 0.000 1.143 108 G CA 0.099 45.184 45.100 -0.025 0.000 0.788 108 G HN 0.428 nan 8.290 nan 0.000 0.534 109 I N 1.408 121.998 120.570 0.035 0.000 2.188 109 I HA 0.421 4.591 4.170 0.000 0.000 0.237 109 I C 1.929 178.145 176.117 0.164 0.000 1.073 109 I CA 0.449 61.799 61.300 0.083 0.000 1.359 109 I CB -0.610 37.409 38.000 0.032 0.000 1.083 109 I HN 0.122 nan 8.210 nan 0.000 0.412 110 A N 1.341 124.237 122.820 0.127 0.000 2.433 110 A HA 0.301 4.621 4.320 0.000 0.000 0.250 110 A C -2.167 175.482 177.584 0.108 0.000 1.113 110 A CA -0.488 51.632 52.037 0.138 0.000 0.794 110 A CB -1.555 17.497 19.000 0.086 0.000 1.067 110 A HN 0.343 nan 8.150 nan 0.000 0.510 111 P HA 0.160 nan 4.420 nan 0.000 0.272 111 P C 0.100 177.417 177.300 0.027 0.000 1.230 111 P CA -0.027 63.096 63.100 0.039 0.000 0.788 111 P CB 0.576 32.281 31.700 0.008 0.000 0.949 112 Q N -0.260 119.552 119.800 0.020 0.000 2.631 112 Q HA 0.081 4.421 4.340 0.000 0.000 0.220 112 Q C 0.579 176.581 176.000 0.004 0.000 0.819 112 Q CA 0.479 56.291 55.803 0.014 0.000 0.914 112 Q CB -0.955 27.798 28.738 0.024 0.000 1.248 112 Q HN 0.599 nan 8.270 nan 0.000 0.629 113 S N 2.146 117.848 115.700 0.004 0.000 2.563 113 S HA -0.011 4.459 4.470 0.000 0.000 0.284 113 S C 0.497 175.089 174.600 -0.013 0.000 1.331 113 S CA -0.059 58.141 58.200 0.000 0.000 1.047 113 S CB 0.572 63.774 63.200 0.003 0.000 0.859 113 S HN 0.047 nan 8.310 nan 0.000 0.514 114 D N 1.821 122.215 120.400 -0.010 0.000 2.350 114 D HA 0.003 4.643 4.640 0.000 0.000 0.216 114 D C 1.630 177.898 176.300 -0.053 0.000 0.968 114 D CA 0.887 54.868 54.000 -0.032 0.000 0.894 114 D CB -0.203 40.587 40.800 -0.016 0.000 0.909 114 D HN 0.566 nan 8.370 nan 0.000 0.520 115 S N 0.148 115.848 115.700 0.000 0.000 2.356 115 S HA -0.019 4.451 4.470 0.000 0.000 0.219 115 S C 1.731 176.346 174.600 0.024 0.000 1.036 115 S CA 0.028 58.268 58.200 0.066 0.000 0.965 115 S CB 0.046 63.318 63.200 0.119 0.000 0.864 115 S HN 0.139 nan 8.310 nan 0.000 0.471 116 L N 2.055 123.271 121.223 -0.012 0.000 2.095 116 L HA 0.226 4.566 4.340 0.000 0.000 0.204 116 L C 2.169 178.986 176.870 -0.089 0.000 1.080 116 L CA 1.468 56.282 54.840 -0.044 0.000 0.759 116 L CB -0.581 41.455 42.059 -0.038 0.000 0.914 116 L HN 0.033 nan 8.230 nan 0.000 0.439 117 R N 0.186 120.640 120.500 -0.078 0.000 2.185 117 R HA -0.230 4.110 4.340 0.000 0.000 0.247 117 R C 2.199 178.412 176.300 -0.144 0.000 1.159 117 R CA 1.764 57.813 56.100 -0.085 0.000 0.988 117 R CB -0.389 29.874 30.300 -0.061 0.000 0.871 117 R HN 0.412 nan 8.270 nan 0.000 0.458 118 K N -0.709 119.562 120.400 -0.214 0.000 2.361 118 K HA 0.086 4.406 4.320 0.000 0.000 0.196 118 K C 1.544 177.788 176.600 -0.594 0.000 1.039 118 K CA 0.381 56.458 56.287 -0.351 0.000 1.001 118 K CB 0.205 32.445 32.500 -0.433 0.000 0.795 118 K HN 0.188 nan 8.250 nan 0.000 0.495 119 L N 0.394 121.354 121.223 -0.438 0.000 2.095 119 L HA -0.080 4.260 4.340 0.000 0.000 0.204 119 L C 2.229 178.901 176.870 -0.330 0.000 1.080 119 L CA 1.074 55.618 54.840 -0.493 0.000 0.759 119 L CB -0.480 41.474 42.059 -0.174 0.000 0.914 119 L HN 0.177 nan 8.230 nan 0.000 0.439 120 S N 0.302 115.889 115.700 -0.187 0.000 2.537 120 S HA -0.029 4.441 4.470 0.000 0.000 0.240 120 S C 1.337 175.896 174.600 -0.068 0.000 0.981 120 S CA 0.196 58.345 58.200 -0.085 0.000 0.948 120 S CB -1.270 61.903 63.200 -0.045 0.000 0.759 120 S HN 0.345 nan 8.310 nan 0.000 0.531 121 G N 1.108 109.816 108.800 -0.153 0.000 2.670 121 G HA2 0.259 4.219 3.960 0.000 0.000 0.233 121 G HA3 0.259 4.219 3.960 0.000 0.000 0.233 121 G C 0.562 175.518 174.900 0.094 0.000 1.251 121 G CA -0.086 44.987 45.100 -0.045 0.000 0.849 121 G HN 0.332 nan 8.290 nan 0.000 0.588 122 L N 0.678 121.974 121.223 0.123 0.000 2.072 122 L HA 0.037 4.377 4.340 0.000 0.000 0.205 122 L C 2.915 179.892 176.870 0.179 0.000 1.079 122 L CA 2.158 57.075 54.840 0.129 0.000 0.752 122 L CB -0.405 41.705 42.059 0.086 0.000 0.906 122 L HN 0.778 nan 8.230 nan 0.000 0.436 123 K N -1.763 118.768 120.400 0.218 0.000 2.442 123 K HA -0.172 4.148 4.320 0.000 0.000 0.199 123 K C 1.352 178.003 176.600 0.084 0.000 1.044 123 K CA 1.543 57.909 56.287 0.133 0.000 0.941 123 K CB -0.518 32.024 32.500 0.071 0.000 0.759 123 K HN 0.261 nan 8.250 nan 0.000 0.472 124 F N 1.286 121.245 119.950 0.015 0.000 2.678 124 F HA 0.226 4.753 4.527 0.000 0.000 0.291 124 F C 1.999 177.810 175.800 0.018 0.000 1.123 124 F CA -0.169 57.839 58.000 0.014 0.000 1.395 124 F CB 0.017 39.034 39.000 0.028 0.000 1.121 124 F HN -0.150 nan 8.300 nan 0.000 0.592 125 K N 1.225 121.754 120.400 0.214 0.000 2.362 125 K HA -0.116 4.204 4.320 0.000 0.000 0.202 125 K C 1.105 177.764 176.600 0.099 0.000 1.045 125 K CA 0.801 57.169 56.287 0.136 0.000 0.936 125 K CB -0.243 32.322 32.500 0.107 0.000 0.747 125 K HN 0.058 nan 8.250 nan 0.000 0.467 126 R N 0.335 120.879 120.500 0.073 0.000 4.218 126 R HA 0.012 4.352 4.340 0.000 0.000 0.208 126 R C 0.298 176.624 176.300 0.043 0.000 2.100 126 R CA 0.426 56.551 56.100 0.042 0.000 1.727 126 R CB -0.300 30.001 30.300 0.002 0.000 1.186 126 R HN 0.339 nan 8.270 nan 0.000 0.645 127 I N -2.807 117.807 120.570 0.074 0.000 4.967 127 I HA -0.022 4.148 4.170 0.000 0.000 0.361 127 I C 0.418 176.610 176.117 0.125 0.000 1.230 127 I CA -0.521 60.824 61.300 0.075 0.000 1.420 127 I CB 0.057 38.090 38.000 0.055 0.000 1.716 127 I HN 0.085 nan 8.210 nan 0.000 0.578 128 N N 2.738 121.525 118.700 0.146 0.000 2.236 128 N HA 0.022 4.762 4.740 0.000 0.000 0.238 128 N C -0.979 174.711 175.510 0.299 0.000 1.244 128 N CA 1.296 54.464 53.050 0.198 0.000 0.848 128 N CB 0.674 39.256 38.487 0.158 0.000 1.094 128 N HN 0.128 nan 8.380 nan 0.000 0.448 129 F N 0.970 120.987 119.950 0.111 0.000 2.740 129 F HA 0.098 4.625 4.527 0.000 0.000 0.312 129 F C -1.203 174.682 175.800 0.142 0.000 1.121 129 F CA -0.951 57.103 58.000 0.089 0.000 0.977 129 F CB 0.501 39.525 39.000 0.040 0.000 1.265 129 F HN 0.490 nan 8.300 nan 0.000 0.443 130 D N 3.877 124.004 120.400 -0.455 0.000 3.594 130 D HA -0.271 4.369 4.640 0.000 0.000 0.197 130 D C -0.348 176.131 176.300 0.299 0.000 1.142 130 D CA 1.213 55.100 54.000 -0.188 0.000 0.988 130 D CB -0.226 40.435 40.800 -0.230 0.000 0.822 130 D HN 0.722 nan 8.370 nan 0.000 0.420 131 N N 1.111 119.936 118.700 0.208 0.000 2.714 131 N HA 0.045 4.785 4.740 0.000 0.000 0.298 131 N C 0.850 176.386 175.510 0.043 0.000 1.298 131 N CA 0.057 53.205 53.050 0.164 0.000 1.007 131 N CB 0.409 38.878 38.487 -0.030 0.000 1.318 131 N HN 0.269 nan 8.380 nan 0.000 0.516 132 S N -1.136 114.637 115.700 0.121 0.000 2.631 132 S HA -0.003 4.467 4.470 0.000 0.000 0.217 132 S C 0.827 175.473 174.600 0.078 0.000 0.958 132 S CA -0.502 57.734 58.200 0.061 0.000 0.920 132 S CB 0.216 63.446 63.200 0.051 0.000 0.776 132 S HN 0.101 nan 8.310 nan 0.000 0.517 133 S N 1.951 117.726 115.700 0.126 0.000 2.498 133 S HA 0.170 4.640 4.470 0.000 0.000 0.314 133 S C 1.110 175.756 174.600 0.078 0.000 1.141 133 S CA -0.429 57.859 58.200 0.147 0.000 1.087 133 S CB -0.135 63.251 63.200 0.311 0.000 1.178 133 S HN 0.620 nan 8.310 nan 0.000 0.533 134 E N 3.442 123.688 120.200 0.076 0.000 2.435 134 E HA -0.334 4.016 4.350 0.000 0.000 0.242 134 E C 0.478 177.048 176.600 -0.050 0.000 1.125 134 E CA 2.387 58.795 56.400 0.014 0.000 1.067 134 E CB -0.249 29.497 29.700 0.077 0.000 0.903 134 E HN 0.927 nan 8.360 nan 0.000 0.466 135 Y N -0.678 119.605 120.300 -0.030 0.000 2.220 135 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 135 Y C 2.132 178.051 175.900 0.032 0.000 1.129 135 Y CA 1.138 59.269 58.100 0.050 0.000 1.161 135 Y CB -0.333 38.222 38.460 0.158 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.429 121.013 120.570 0.025 0.000 2.252 136 I HA -0.212 3.958 4.170 0.000 0.000 0.245 136 I C 2.284 178.364 176.117 -0.063 0.000 1.102 136 I CA 1.542 62.772 61.300 -0.116 0.000 1.385 136 I CB -0.740 36.839 38.000 -0.703 0.000 1.064 136 I HN 0.298 nan 8.210 nan 0.000 0.414 137 E N 0.317 120.442 120.200 -0.125 0.000 2.136 137 E HA -0.306 4.044 4.350 0.000 0.000 0.202 137 E C 1.706 178.242 176.600 -0.107 0.000 1.019 137 E CA 1.788 58.123 56.400 -0.109 0.000 0.819 137 E CB -0.167 29.461 29.700 -0.121 0.000 0.739 137 E HN 0.600 nan 8.360 nan 0.000 0.458 138 N N -0.240 118.361 118.700 -0.164 0.000 2.395 138 N HA -0.105 4.635 4.740 0.000 0.000 0.175 138 N C 1.456 176.947 175.510 -0.033 0.000 1.029 138 N CA 0.631 53.554 53.050 -0.213 0.000 0.897 138 N CB -0.321 37.808 38.487 -0.597 0.000 0.991 138 N HN 0.419 nan 8.380 nan 0.000 0.441 139 W N 3.189 124.452 121.300 -0.062 0.000 2.354 139 W HA -0.110 4.550 4.660 0.000 0.000 0.315 139 W C 1.581 178.092 176.519 -0.012 0.000 1.206 139 W CA 1.126 58.477 57.345 0.009 0.000 1.290 139 W CB -0.726 28.752 29.460 0.029 0.000 1.152 139 W HN 0.021 nan 8.180 nan 0.000 0.489 140 N N 1.004 119.888 118.700 0.307 0.000 2.011 140 N HA -0.243 4.497 4.740 0.000 0.000 0.199 140 N C 1.985 177.494 175.510 -0.003 0.000 1.047 140 N CA 2.607 55.772 53.050 0.192 0.000 0.863 140 N CB -1.173 37.396 38.487 0.136 0.000 1.056 140 N HN 0.241 nan 8.380 nan 0.000 0.427 141 L N 1.231 122.435 121.223 -0.031 0.000 2.283 141 L HA -0.209 4.131 4.340 0.000 0.000 0.217 141 L C 2.523 179.336 176.870 -0.096 0.000 1.104 141 L CA 1.128 55.932 54.840 -0.060 0.000 0.772 141 L CB -0.418 41.598 42.059 -0.072 0.000 0.899 141 L HN 0.326 nan 8.230 nan 0.000 0.439 142 Q N 0.009 119.712 119.800 -0.161 0.000 2.269 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 142 Q C 1.793 177.658 176.000 -0.225 0.000 0.946 142 Q CA 0.864 56.540 55.803 -0.211 0.000 0.877 142 Q CB 0.107 28.662 28.738 -0.306 0.000 0.963 142 Q HN 0.559 nan 8.270 nan 0.000 0.472 143 N N 0.731 119.296 118.700 -0.225 0.000 2.171 143 N HA -0.059 4.681 4.740 0.000 0.000 0.184 143 N C 1.505 176.976 175.510 -0.066 0.000 1.021 143 N CA 0.760 53.729 53.050 -0.136 0.000 0.854 143 N CB 0.001 38.467 38.487 -0.035 0.000 0.994 143 N HN 0.226 nan 8.380 nan 0.000 0.426 144 R N 0.855 121.327 120.500 -0.047 0.000 2.316 144 R HA 0.148 4.488 4.340 0.000 0.000 0.202 144 R C -0.225 176.051 176.300 -0.040 0.000 1.029 144 R CA 0.044 56.127 56.100 -0.028 0.000 1.018 144 R CB 0.118 30.408 30.300 -0.017 0.000 0.888 144 R HN 0.173 nan 8.270 nan 0.000 0.471 145 R N 1.226 121.689 120.500 -0.061 0.000 2.288 145 R HA -0.195 4.145 4.340 0.000 0.000 0.345 145 R C -0.870 175.402 176.300 -0.047 0.000 1.094 145 R CA 0.582 56.646 56.100 -0.060 0.000 0.897 145 R CB -1.161 29.109 30.300 -0.050 0.000 2.636 145 R HN 0.387 nan 8.270 nan 0.000 0.491 146 Q N 0.358 120.128 119.800 -0.051 0.000 2.756 146 Q HA 0.250 4.590 4.340 0.000 0.000 0.295 146 Q C -0.923 175.053 176.000 -0.040 0.000 0.903 146 Q CA -1.181 54.598 55.803 -0.040 0.000 0.768 146 Q CB 1.988 30.704 28.738 -0.037 0.000 1.472 146 Q HN 0.389 nan 8.270 nan 0.000 0.416 147 R N 1.684 122.165 120.500 -0.031 0.000 2.474 147 R HA 0.028 4.368 4.340 0.000 0.000 0.339 147 R C 0.677 176.957 176.300 -0.034 0.000 1.033 147 R CA 0.629 56.714 56.100 -0.025 0.000 0.997 147 R CB -0.054 30.236 30.300 -0.017 0.000 0.963 147 R HN 0.644 nan 8.270 nan 0.000 0.438 148 T N 0.586 115.122 114.554 -0.030 0.000 5.323 148 T HA 0.526 4.876 4.350 0.000 0.000 0.341 148 T C 0.792 175.456 174.700 -0.061 0.000 0.998 148 T CA -0.008 62.056 62.100 -0.061 0.000 1.043 148 T CB 0.221 69.079 68.868 -0.017 0.000 1.660 148 T HN 0.599 nan 8.240 nan 0.000 0.395 149 G N -0.208 108.558 108.800 -0.057 0.000 2.521 149 G HA2 0.373 4.333 3.960 0.000 0.000 0.589 149 G HA3 0.373 4.333 3.960 0.000 0.000 0.589 149 G C -1.389 173.404 174.900 -0.179 0.000 1.501 149 G CA -1.099 44.023 45.100 0.037 0.000 0.887 149 G HN 0.607 nan 8.290 nan 0.000 0.654 150 F N -0.242 119.788 119.950 0.134 0.000 2.640 150 F HA 0.841 5.368 4.527 0.000 0.000 0.324 150 F C 0.551 176.456 175.800 0.175 0.000 1.077 150 F CA -1.033 57.014 58.000 0.079 0.000 0.965 150 F CB 2.265 41.283 39.000 0.031 0.000 1.351 150 F HN 0.408 nan 8.300 nan 0.000 0.487 151 T N 2.387 116.965 114.554 0.041 0.000 2.770 151 T HA 0.679 5.029 4.350 0.000 0.000 0.283 151 T C -1.437 173.177 174.700 -0.144 0.000 0.988 151 T CA -0.312 61.838 62.100 0.083 0.000 0.957 151 T CB 0.108 68.997 68.868 0.035 0.000 0.930 151 T HN 0.219 nan 8.240 nan 0.000 0.443 152 F N 1.730 121.757 119.950 0.129 0.000 2.556 152 F HA 0.443 4.970 4.527 0.000 0.000 0.314 152 F C 0.056 175.933 175.800 0.128 0.000 1.106 152 F CA -1.385 56.684 58.000 0.114 0.000 0.911 152 F CB 1.215 40.258 39.000 0.071 0.000 1.190 152 F HN 0.535 nan 8.300 nan 0.000 0.448 153 H N 2.243 121.430 119.070 0.195 0.000 2.467 153 H HA 0.374 4.930 4.556 0.000 0.000 0.331 153 H C -0.076 175.322 175.328 0.117 0.000 1.120 153 H CA -1.098 55.023 56.048 0.122 0.000 1.270 153 H CB 1.092 30.896 29.762 0.071 0.000 1.466 153 H HN 0.603 nan 8.280 nan 0.000 0.504 154 K N 3.831 123.970 120.400 -0.435 0.000 4.166 154 K HA -0.148 4.172 4.320 0.000 0.000 0.276 154 K C -2.309 174.221 176.600 -0.117 0.000 0.808 154 K CA 0.318 56.420 56.287 -0.309 0.000 0.717 154 K CB -0.712 31.507 32.500 -0.468 0.000 1.774 154 K HN 0.601 nan 8.250 nan 0.000 0.427 155 P HA -0.101 nan 4.420 nan 0.000 0.272 155 P C -0.532 176.720 177.300 -0.081 0.000 1.248 155 P CA 0.077 63.154 63.100 -0.039 0.000 0.799 155 P CB 0.520 32.144 31.700 -0.128 0.000 0.997 156 N N 0.678 119.328 118.700 -0.083 0.000 2.841 156 N HA 0.150 4.890 4.740 0.000 0.000 0.257 156 N C 0.170 175.786 175.510 0.177 0.000 1.396 156 N CA -0.312 52.748 53.050 0.016 0.000 0.823 156 N CB -0.442 37.953 38.487 -0.154 0.000 1.162 156 N HN 0.188 nan 8.380 nan 0.000 0.503 157 I N 0.975 121.477 120.570 -0.113 0.000 3.265 157 I HA 0.360 4.530 4.170 0.000 0.000 0.282 157 I C -0.355 175.666 176.117 -0.161 0.000 1.207 157 I CA 0.455 61.626 61.300 -0.215 0.000 1.449 157 I CB 0.142 37.854 38.000 -0.480 0.000 1.121 157 I HN 0.140 nan 8.210 nan 0.000 0.442 158 F N 4.210 124.263 119.950 0.172 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.897 173.996 175.800 0.155 0.000 1.122 158 F CA -2.561 55.524 58.000 0.142 0.000 1.120 158 F CB 0.240 39.328 39.000 0.148 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.104 nan 4.420 nan 0.000 0.271 159 P C -0.731 176.735 177.300 0.277 0.000 1.218 159 P CA -0.105 63.112 63.100 0.195 0.000 0.780 159 P CB 0.533 32.285 31.700 0.086 0.000 0.901 160 Y N 2.017 122.426 120.300 0.180 0.000 2.717 160 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 160 Y C 0.356 176.367 175.900 0.184 0.000 1.217 160 Y CA 1.197 59.410 58.100 0.188 0.000 1.506 160 Y CB 0.291 38.842 38.460 0.152 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.112 120.580 115.700 -0.387 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.584 172.838 174.600 -0.296 0.000 1.176 161 S CA -0.179 57.929 58.200 -0.153 0.000 1.014 161 S CB 0.258 63.568 63.200 0.183 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.353 125.956 122.820 -0.361 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.116 177.235 177.584 -0.389 0.000 1.160 162 A CA -0.436 51.393 52.037 -0.347 0.000 0.747 162 A CB 1.350 20.230 19.000 -0.200 0.000 1.170 162 A HN 0.960 nan 8.150 nan 0.000 0.458 163 S N 1.058 116.197 115.700 -0.936 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.543 172.259 174.600 -1.329 0.000 1.209 163 S CA -0.261 57.394 58.200 -0.909 0.000 0.884 163 S CB 0.928 63.760 63.200 -0.613 0.000 1.244 163 S HN 1.648 nan 8.310 nan 0.000 0.540 164 F N -0.627 118.780 119.950 -0.904 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -1.000 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.636 57.059 58.000 -0.508 0.000 0.950 164 F CB 1.588 40.520 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.866 117.655 114.554 0.392 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.019 173.826 174.700 0.242 0.000 0.985 165 T CA -0.460 61.802 62.100 0.269 0.000 1.008 165 T CB 1.188 70.225 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.059 125.405 121.223 0.205 0.000 2.268 166 L HA 0.375 4.715 4.340 0.000 0.000 0.289 166 L C 1.193 178.043 176.870 -0.033 0.000 1.064 166 L CA -0.658 54.210 54.840 0.047 0.000 0.824 166 L CB 0.502 42.552 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.606 121.259 118.700 -0.078 0.000 2.416 167 N HA -0.016 4.724 4.740 0.000 0.000 0.177 167 N C 0.521 175.971 175.510 -0.100 0.000 1.036 167 N CA 0.672 53.672 53.050 -0.083 0.000 0.901 167 N CB 0.475 38.905 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.027 121.452 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.397 174.791 176.300 -0.187 0.000 1.046 168 R CA -0.179 55.843 56.100 -0.130 0.000 0.914 168 R CB 1.276 31.511 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.078 118.656 115.700 -0.205 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.545 172.879 174.600 -0.293 0.000 1.161 169 S CA -0.888 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.402 65.374 63.200 -0.380 0.000 1.137 169 S HN 0.629 nan 8.310 nan 0.000 0.470 170 Q N -0.962 118.595 119.800 -0.404 0.000 2.482 170 Q HA 0.509 4.849 4.340 0.000 0.000 0.286 170 Q C -3.041 172.726 176.000 -0.389 0.000 1.007 170 Q CA -1.743 53.890 55.803 -0.284 0.000 0.801 170 Q CB 0.207 28.849 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.131 178.476 177.300 0.075 0.000 1.158 171 P CA 3.349 66.414 63.100 -0.057 0.000 0.887 171 P CB -0.051 31.648 31.700 -0.002 0.000 0.792 172 A N -1.786 121.058 122.820 0.039 0.000 2.121 172 A HA -0.135 4.185 4.320 0.000 0.000 0.218 172 A C 0.346 178.068 177.584 0.230 0.000 1.154 172 A CA 0.961 53.077 52.037 0.131 0.000 0.679 172 A CB -1.498 17.549 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.525 118.541 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.165 175.521 175.328 0.046 0.000 1.176 173 H CA 0.941 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.178 28.567 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.178 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.331 176.827 176.300 0.326 0.000 1.114 174 D CA 0.064 54.222 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.509 119.260 118.700 0.084 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.478 173.909 175.510 -0.206 0.000 1.466 175 N CA -0.298 52.842 53.050 0.151 0.000 0.751 175 N CB 0.176 38.842 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.419 121.179 121.223 -0.771 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.839 176.870 -0.266 0.000 1.059 176 L CA -0.672 53.788 54.840 -0.633 0.000 0.801 176 L CB 1.407 42.919 42.059 -0.912 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.024 120.534 119.600 -0.150 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.894 175.207 176.300 -0.330 0.000 1.119 177 M CA -0.084 55.138 55.300 -0.130 0.000 0.953 177 M CB 1.757 34.314 32.600 -0.073 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.268 110.610 108.800 -0.763 0.000 2.360 178 G HA2 0.485 4.445 3.960 0.000 0.000 0.276 178 G HA3 0.485 4.445 3.960 0.000 0.000 0.276 178 G C -1.448 172.854 174.900 -0.998 0.000 1.256 178 G CA 0.127 44.837 45.100 -0.649 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -1.999 112.318 114.554 -0.395 0.000 2.896 179 T HA 0.752 5.102 4.350 0.000 0.000 0.297 179 T C -0.247 174.577 174.700 0.206 0.000 1.108 179 T CA -0.371 61.649 62.100 -0.133 0.000 1.004 179 T CB 1.858 70.784 68.868 0.097 0.000 1.159 179 T HN 1.524 nan 8.240 nan 0.000 0.499 180 M N 0.621 120.251 119.600 0.050 0.000 2.501 180 M HA 0.917 5.397 4.480 0.000 0.000 0.293 180 M C -1.948 174.017 176.300 -0.558 0.000 1.192 180 M CA -0.858 54.228 55.300 -0.356 0.000 0.886 180 M CB 2.244 34.481 32.600 -0.604 0.000 1.710 180 M HN 0.999 nan 8.290 nan 0.000 0.457 181 W N 1.951 122.943 121.300 -0.513 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.822 173.772 176.519 0.124 0.000 1.233 181 W CA -1.140 56.058 57.345 -0.245 0.000 1.176 181 W CB 1.003 30.241 29.460 -0.369 0.000 1.477 181 W HN 0.844 nan 8.180 nan 0.000 0.582 182 L N 3.377 124.883 121.223 0.470 0.000 2.491 182 L HA 0.550 4.890 4.340 0.000 0.000 0.267 182 L C -1.885 175.129 176.870 0.240 0.000 0.971 182 L CA -0.640 54.359 54.840 0.266 0.000 0.857 182 L CB 1.301 43.481 42.059 0.202 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.880 123.701 118.700 0.201 0.000 2.424 183 N HA 0.862 5.602 4.740 0.000 0.000 0.271 183 N C -1.018 174.593 175.510 0.168 0.000 0.985 183 N CA -0.257 52.854 53.050 0.103 0.000 0.921 183 N CB 2.101 40.589 38.487 0.001 0.000 1.149 183 N HN 0.766 nan 8.380 nan 0.000 0.492 184 A N 0.615 123.618 122.820 0.304 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.510 177.584 0.396 0.000 1.054 184 A CA -0.030 52.228 52.037 0.369 0.000 0.756 184 A CB 0.621 19.835 19.000 0.356 0.000 1.293 184 A HN 0.824 nan 8.150 nan 0.000 0.395 185 G N 1.882 110.903 108.800 0.369 0.000 2.601 185 G HA2 -0.185 3.775 3.960 0.000 0.000 0.306 185 G HA3 -0.185 3.775 3.960 0.000 0.000 0.306 185 G C 1.272 176.261 174.900 0.149 0.000 1.172 185 G CA 1.322 46.563 45.100 0.234 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.152 115.700 0.148 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.305 175.118 174.600 0.356 0.000 0.994 186 S CA 1.033 59.295 58.200 0.104 0.000 0.956 186 S CB 0.870 64.086 63.200 0.027 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.650 121.115 120.200 0.442 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.532 175.238 176.600 0.283 0.000 0.892 187 E CA -0.928 55.680 56.400 0.345 0.000 0.775 187 E CB 1.503 31.327 29.700 0.207 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.759 123.428 120.570 0.165 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.737 175.435 176.117 0.092 0.000 1.056 188 I CA -0.595 60.742 61.300 0.063 0.000 1.057 188 I CB 2.100 40.081 38.000 -0.032 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.700 124.575 119.800 0.125 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.594 174.539 176.000 0.222 0.000 1.048 189 Q CA -0.644 55.240 55.803 0.136 0.000 0.792 189 Q CB 3.717 32.513 28.738 0.096 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.113 121.078 119.914 0.086 0.000 2.808 190 V HA 0.910 5.030 4.120 0.000 0.000 0.308 190 V C -1.787 174.294 176.094 -0.023 0.000 1.099 190 V CA -0.342 61.947 62.300 -0.019 0.000 0.920 190 V CB 1.911 33.548 31.823 -0.310 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.133 126.962 122.820 0.013 0.000 2.386 191 A HA 0.964 5.284 4.320 0.000 0.000 0.311 191 A C -0.073 177.502 177.584 -0.016 0.000 1.068 191 A CA -0.147 51.920 52.037 0.051 0.000 0.743 191 A CB 1.881 20.995 19.000 0.190 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.702 109.393 108.800 -0.182 0.000 2.416 192 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 192 G C -0.731 173.706 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.839 45.100 -1.303 0.000 0.922 192 G HN 1.000 nan 8.290 nan 0.000 0.467 193 F N 0.547 120.277 119.950 -0.367 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.035 174.971 175.800 0.344 0.000 1.076 193 F CA -1.815 56.270 58.000 0.141 0.000 0.921 193 F CB 2.779 41.964 39.000 0.309 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.958 122.688 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.128 176.417 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.437 41.375 40.800 0.230 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.505 121.904 120.300 0.164 0.000 2.256 195 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 195 Y C 2.457 178.219 175.900 -0.230 0.000 1.155 195 Y CA 1.079 59.254 58.100 0.126 0.000 1.203 195 Y CB 0.253 38.788 38.460 0.125 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.147 114.398 115.700 -0.259 0.000 2.603 196 S HA -0.096 4.374 4.470 0.000 0.000 0.220 196 S C 1.095 175.425 174.600 -0.450 0.000 0.967 196 S CA 0.191 57.897 58.200 -0.824 0.000 0.920 196 S CB -0.628 62.362 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.006 120.165 119.300 -0.236 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.400 176.261 174.990 -0.214 0.000 1.409 197 C CA 0.161 59.012 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.378 27.740 -0.596 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.832 121.905 122.820 -0.137 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.206 178.739 177.584 -0.086 0.000 1.484 198 A CA 1.434 53.407 52.037 -0.106 0.000 0.813 198 A CB -1.796 17.142 19.000 -0.103 0.000 1.009 198 A HN 1.996 nan 8.150 nan 0.000 0.545 199 I N 0.132 120.653 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.390 177.510 176.117 0.004 0.000 1.111 199 I CA 2.506 63.792 61.300 -0.022 0.000 1.382 199 I CB -0.218 37.797 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.516 119.217 118.700 0.002 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.026 175.523 175.510 -0.021 0.000 1.151 200 N CA 0.393 53.447 53.050 0.005 0.000 0.867 200 N CB 0.364 38.866 38.487 0.026 0.000 1.043 200 N HN 0.298 nan 8.380 nan 0.000 0.516 201 A N 2.084 124.879 122.820 -0.042 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.163 175.387 177.584 -0.057 0.000 1.115 201 A CA -1.262 50.736 52.037 -0.064 0.000 0.812 201 A CB 0.175 19.119 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.176 nan 4.420 nan 0.000 0.263 202 P C 0.455 177.723 177.300 -0.054 0.000 1.195 202 P CA 1.462 64.531 63.100 -0.052 0.000 0.762 202 P CB 0.908 32.574 31.700 -0.058 0.000 0.799 203 A N 3.921 126.717 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.818 178.378 177.584 -0.040 0.000 1.351 203 A CA 1.212 53.227 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.792 116.880 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.157 175.313 175.510 -0.066 0.000 1.072 204 N CA 1.351 54.369 53.050 -0.054 0.000 0.710 204 N CB -1.100 37.361 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.066 114.573 114.554 -0.079 0.000 2.881 205 T HA 0.407 4.757 4.350 0.000 0.000 0.290 205 T C -0.568 174.039 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.092 0.000 0.978 205 T CB 2.102 70.926 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.582 122.256 119.800 -0.211 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.681 174.948 176.000 -0.620 0.000 0.985 206 Q CA -0.676 54.881 55.803 -0.410 0.000 0.849 206 Q CB 1.495 29.968 28.738 -0.442 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.065 122.494 119.800 -0.617 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.579 173.873 176.000 -0.913 0.000 0.914 207 Q CA 0.142 55.600 55.803 -0.575 0.000 0.904 207 Q CB 0.612 29.147 28.738 -0.338 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.852 120.507 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.233 175.172 175.800 -0.658 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.310 40.581 39.000 -1.215 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.512 120.590 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.432 176.600 0.091 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.964 31.614 29.700 -0.083 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.602 122.686 119.070 0.025 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.530 173.723 175.328 -0.125 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.069 0.000 1.288 210 H CB 0.828 30.602 29.762 0.020 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.484 125.722 120.570 -0.553 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.737 175.034 176.117 -0.576 0.000 1.001 211 I CA -0.984 60.056 61.300 -0.432 0.000 1.119 211 I CB 1.963 39.806 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.773 125.454 119.914 -0.388 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.498 175.554 176.094 -0.070 0.000 1.027 212 V CA -0.697 61.418 62.300 -0.308 0.000 0.855 212 V CB 1.633 33.220 31.823 -0.394 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.750 124.530 119.800 -0.033 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.808 175.265 176.000 0.121 0.000 0.964 213 Q CA -0.448 55.382 55.803 0.045 0.000 0.900 213 Q CB 1.913 30.651 28.738 -0.000 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.300 123.624 121.223 0.169 0.000 2.417 214 L HA 0.231 4.571 4.340 0.000 0.000 0.268 214 L C 1.377 178.290 176.870 0.071 0.000 1.158 214 L CA -0.447 54.485 54.840 0.153 0.000 0.819 214 L CB 0.369 42.483 42.059 0.091 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.144 121.681 120.500 0.063 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.161 176.485 176.300 0.040 0.000 1.011 215 R CA 0.390 56.524 56.100 0.057 0.000 1.007 215 R CB -0.110 30.244 30.300 0.089 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.174 120.330 120.500 0.007 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.844 175.388 176.300 -0.114 0.000 0.998 216 R CA -1.013 55.065 56.100 -0.037 0.000 0.900 216 R CB 1.941 32.238 30.300 -0.005 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.455 123.289 119.914 -0.133 0.000 2.715 217 V HA 0.244 4.364 4.120 0.000 0.000 0.299 217 V C 0.498 176.416 176.094 -0.293 0.000 1.054 217 V CA -0.045 62.125 62.300 -0.216 0.000 1.077 217 V CB 0.807 32.547 31.823 -0.137 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.861 125.763 121.223 -0.535 0.000 2.329 218 L HA 0.655 4.995 4.340 0.000 0.000 0.279 218 L C 0.222 176.881 176.870 -0.351 0.000 1.014 218 L CA -0.352 54.210 54.840 -0.463 0.000 0.814 218 L CB 2.250 43.971 42.059 -0.562 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.040 111.443 114.554 -0.119 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.363 175.096 174.700 0.056 0.000 1.052 219 T CA 0.025 62.123 62.100 -0.004 0.000 1.017 219 T CB 1.659 70.532 68.868 0.009 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.735 112.866 114.554 0.078 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.344 175.096 174.700 0.086 0.000 0.759 220 T CA 0.316 62.461 62.100 0.074 0.000 1.899 220 T CB -2.738 66.168 68.868 0.064 0.000 1.822 220 T HN 1.777 nan 8.240 nan 0.000 0.778 221 A N 0.815 123.704 122.820 0.114 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.682 178.287 177.584 0.035 0.000 1.153 221 A CA -0.264 51.843 52.037 0.117 0.000 0.813 221 A CB 0.590 19.746 19.000 0.260 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.695 118.278 114.554 0.048 0.000 2.733 222 T HA 0.543 4.893 4.350 0.000 0.000 0.294 222 T C -0.210 174.506 174.700 0.026 0.000 0.956 222 T CA 0.287 62.399 62.100 0.021 0.000 0.987 222 T CB -0.046 68.849 68.868 0.046 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.287 122.846 120.570 -0.018 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.136 176.263 176.117 0.017 0.000 1.049 223 I CA -0.806 60.504 61.300 0.017 0.000 1.063 223 I CB 2.422 40.422 38.000 -0.000 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.494 121.084 114.554 0.060 0.000 2.767 224 T HA 0.451 4.801 4.350 0.000 0.000 0.284 224 T C -0.637 174.116 174.700 0.089 0.000 0.973 224 T CA -0.359 61.778 62.100 0.062 0.000 0.996 224 T CB 0.949 69.858 68.868 0.068 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.547 126.832 121.223 0.103 0.000 2.356 225 L HA 0.660 5.000 4.340 0.000 0.000 0.277 225 L C -1.535 175.477 176.870 0.237 0.000 0.996 225 L CA -0.742 54.196 54.840 0.164 0.000 0.822 225 L CB 1.228 43.384 42.059 0.160 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.238 127.553 121.223 0.153 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.371 174.363 176.870 -0.228 0.000 0.998 226 L CA -1.723 53.111 54.840 -0.010 0.000 0.817 226 L CB 2.850 44.886 42.059 -0.038 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.247 nan 4.420 nan 0.000 0.276 227 P C -1.395 175.719 177.300 -0.309 0.000 1.244 227 P CA 0.020 62.729 63.100 -0.653 0.000 0.801 227 P CB 0.851 31.939 31.700 -1.020 0.000 1.006 228 D N -1.674 118.598 120.400 -0.214 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.854 175.394 176.300 -0.088 0.000 3.140 228 D CA 0.634 54.561 54.000 -0.123 0.000 2.729 228 D CB -1.169 39.572 40.800 -0.099 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.070 124.868 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.141 178.697 177.584 -0.046 0.000 1.321 229 A CA -0.473 51.559 52.037 -0.009 0.000 0.804 229 A CB 0.419 19.502 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.101 121.264 120.200 -0.062 0.000 2.130 230 E HA -0.250 4.100 4.350 0.000 0.000 0.196 230 E C 1.907 178.461 176.600 -0.077 0.000 0.998 230 E CA 1.439 57.820 56.400 -0.032 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.295 120.636 120.500 -0.264 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.600 176.293 176.300 -1.012 0.000 1.131 231 R CA 1.099 56.882 56.100 -0.529 0.000 0.982 231 R CB 0.015 29.811 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.875 118.919 119.950 -0.260 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.667 176.329 175.800 -0.230 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.374 40.352 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.060 115.602 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.133 174.404 174.600 -0.105 0.000 0.994 233 S CA -0.247 57.884 58.200 -0.116 0.000 0.956 233 S CB -0.140 63.057 63.200 -0.005 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.165 120.072 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.339 172.371 175.800 -0.150 0.000 1.057 234 F CA -3.692 54.245 58.000 -0.105 0.000 0.957 234 F CB -0.490 38.474 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.076 176.325 177.300 0.168 0.000 1.193 235 P CA 0.014 63.124 63.100 0.017 0.000 0.763 235 P CB 0.506 32.279 31.700 0.121 0.000 0.810 236 R N 1.468 122.023 120.500 0.092 0.000 2.740 236 R HA 0.640 4.980 4.340 0.000 0.000 0.273 236 R C -1.450 174.889 176.300 0.065 0.000 0.998 236 R CA -1.110 55.048 56.100 0.096 0.000 0.900 236 R CB 2.084 32.394 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.067 123.976 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.317 175.610 176.094 -0.279 0.000 1.016 237 V CA -0.450 61.796 62.300 -0.089 0.000 0.840 237 V CB 1.363 33.178 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 3.914 124.113 120.570 -0.620 0.000 2.693 238 I HA 0.450 4.620 4.170 0.000 0.000 0.303 238 I C 0.147 175.952 176.117 -0.521 0.000 1.025 238 I CA -0.695 60.157 61.300 -0.748 0.000 1.086 238 I CB 2.141 39.243 38.000 -1.496 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.971 120.581 118.700 -0.149 0.000 2.525 239 N HA 0.213 4.953 4.740 0.000 0.000 0.271 239 N C -0.327 175.389 175.510 0.344 0.000 1.194 239 N CA -0.427 52.666 53.050 0.072 0.000 0.964 239 N CB 0.773 39.321 38.487 0.100 0.000 1.126 239 N HN 0.666 nan 8.380 nan 0.000 0.452 240 S N 0.609 116.513 115.700 0.339 0.000 2.589 240 S HA 0.224 4.694 4.470 0.000 0.000 0.265 240 S C 1.379 176.241 174.600 0.436 0.000 1.342 240 S CA -0.479 57.968 58.200 0.412 0.000 1.005 240 S CB 1.157 64.458 63.200 0.168 0.000 0.909 240 S HN 0.669 nan 8.310 nan 0.000 0.555 241 A N 1.334 124.416 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.720 179.370 177.584 0.110 0.000 1.177 241 A CA 1.888 54.042 52.037 0.195 0.000 0.636 241 A CB -1.117 17.950 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.258 118.217 120.400 0.125 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.213 177.563 176.300 0.083 0.000 1.039 242 D CA 0.943 54.993 54.000 0.085 0.000 0.866 242 D CB -0.724 40.123 40.800 0.078 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.112 108.977 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.201 176.148 174.900 0.077 0.000 0.975 243 G CA 0.645 45.800 45.100 0.092 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.555 121.314 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.361 178.985 177.584 0.066 0.000 1.156 244 A CA 2.533 54.612 52.037 0.069 0.000 0.683 244 A CB 0.105 19.147 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.367 112.231 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.274 173.454 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.214 70.118 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.600 115.171 114.554 0.028 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.880 173.848 174.700 0.047 0.000 1.027 246 T CA -0.896 61.206 62.100 0.005 0.000 0.988 246 T CB 1.192 70.041 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.819 123.015 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.725 174.857 176.519 0.105 0.000 1.100 247 W CA -1.804 55.486 57.345 -0.091 0.000 1.195 247 W CB 0.546 29.862 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.571 123.045 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.765 174.390 175.900 0.424 0.000 1.014 248 Y CA -2.662 55.565 58.100 0.211 0.000 1.111 248 Y CB 0.965 39.542 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.099 126.844 119.950 -0.343 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.065 174.357 175.800 -0.631 0.000 1.125 249 F CA -1.292 56.514 58.000 -0.323 0.000 0.989 249 F CB 0.933 39.725 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.725 125.949 118.700 -0.795 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.085 171.927 175.510 -0.831 0.000 1.396 250 N CA -2.253 50.233 53.050 -0.941 0.000 0.823 250 N CB 0.948 38.800 38.487 -1.058 0.000 1.162 250 N HN 0.123 nan 8.380 nan 0.000 0.503 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.855 176.285 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.424 63.100 -0.638 0.000 0.780 251 P CB 1.442 32.713 31.700 -0.715 0.000 0.901 252 V N 4.245 124.109 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.929 175.211 176.094 0.077 0.000 1.042 252 V CA -0.953 61.361 62.300 0.023 0.000 0.872 252 V CB 1.336 33.215 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.266 127.869 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.072 0.000 0.988 253 I CA -0.323 61.014 61.300 0.062 0.000 1.265 253 I CB 1.337 39.355 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.458 126.727 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.191 177.096 176.870 0.058 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.295 43.395 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.070 121.600 120.500 0.050 0.000 2.491 255 R HA 0.368 4.708 4.340 0.000 0.000 0.283 255 R C -2.443 173.912 176.300 0.093 0.000 1.072 255 R CA -1.254 54.872 56.100 0.043 0.000 1.048 255 R CB -0.475 29.851 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.001 nan 4.420 nan 0.000 0.271 256 P C -1.174 176.263 177.300 0.228 0.000 1.220 256 P CA -0.201 63.022 63.100 0.205 0.000 0.768 256 P CB 0.820 32.621 31.700 0.168 0.000 0.848 257 N N 3.382 122.217 118.700 0.225 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.028 175.641 175.510 0.171 0.000 1.083 257 N CA -0.260 52.892 53.050 0.170 0.000 0.951 257 N CB 0.042 38.600 38.487 0.118 0.000 1.164 257 N HN 0.218 nan 8.380 nan 0.000 0.480 258 N N 0.980 119.758 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.455 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.258 37.266 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.594 120.607 119.914 0.165 0.000 2.585 259 V HA 0.033 4.153 4.120 0.000 0.000 0.296 259 V C 0.856 177.004 176.094 0.091 0.000 1.035 259 V CA 0.555 62.968 62.300 0.188 0.000 1.084 259 V CB 0.912 32.874 31.823 0.230 0.000 0.953 259 V HN 0.161 nan 8.190 nan 0.000 0.483 260 E N 3.533 123.796 120.200 0.105 0.000 2.274 260 E HA 0.462 4.812 4.350 0.000 0.000 0.269 260 E C -1.560 175.064 176.600 0.039 0.000 0.891 260 E CA -0.541 55.890 56.400 0.052 0.000 0.784 260 E CB 2.471 32.188 29.700 0.029 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.106 123.035 119.914 0.025 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.265 175.741 176.094 -0.148 0.000 1.026 261 V CA -0.549 61.704 62.300 -0.078 0.000 0.868 261 V CB 1.566 33.364 31.823 -0.042 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.911 123.935 120.200 -0.293 0.000 2.210 262 E HA 0.532 4.882 4.350 0.000 0.000 0.266 262 E C -1.643 174.687 176.600 -0.451 0.000 0.883 262 E CA -0.496 55.762 56.400 -0.237 0.000 0.761 262 E CB 2.343 31.971 29.700 -0.119 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.022 122.940 119.950 -0.055 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.465 175.367 175.800 0.053 0.000 1.117 263 F CA -0.728 57.220 58.000 -0.087 0.000 1.071 263 F CB 0.532 39.366 39.000 -0.277 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.096 125.447 121.223 0.214 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.968 176.029 176.870 0.212 0.000 1.018 264 L CA -0.889 54.050 54.840 0.166 0.000 0.811 264 L CB 1.636 43.742 42.059 0.077 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.806 124.114 121.223 0.141 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.439 176.468 176.870 0.062 0.000 0.980 265 L CA -0.028 54.879 54.840 0.111 0.000 0.836 265 L CB 0.962 43.084 42.059 0.105 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.236 122.963 118.700 0.044 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.509 175.510 0.019 0.000 1.048 266 N CA 1.337 54.401 53.050 0.023 0.000 0.714 266 N CB -1.256 37.240 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.698 107.116 108.800 0.023 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.770 174.900 0.014 0.000 0.988 267 G CA 0.498 45.605 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.192 120.008 119.800 0.026 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.640 176.664 176.000 0.039 0.000 0.917 268 Q CA -0.614 55.203 55.803 0.025 0.000 0.919 268 Q CB 1.536 30.289 28.738 0.025 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.533 124.118 120.570 0.024 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.045 177.187 176.117 0.041 0.000 1.106 269 I CA -0.029 61.288 61.300 0.028 0.000 1.402 269 I CB 0.444 38.443 38.000 -0.002 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.953 125.573 120.570 0.083 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.435 176.583 176.117 0.052 0.000 1.131 270 I CA 0.672 62.021 61.300 0.082 0.000 1.453 270 I CB -0.611 37.473 38.000 0.139 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.430 118.323 118.700 0.088 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.716 174.772 175.510 -0.037 0.000 1.076 271 N CA -0.196 52.847 53.050 -0.011 0.000 0.792 271 N CB 2.645 41.178 38.487 0.077 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.027 115.384 114.554 -0.328 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.990 172.385 174.700 -0.541 0.000 1.064 272 T CA -0.373 61.570 62.100 -0.261 0.000 1.008 272 T CB 0.369 69.155 68.868 -0.137 0.000 1.078 272 T HN 0.362 nan 8.240 nan 0.000 0.459 273 Y N 2.475 122.796 120.300 0.036 0.000 2.373 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 273 Y C -0.055 175.816 175.900 -0.048 0.000 0.979 273 Y CA -1.019 57.081 58.100 -0.000 0.000 1.080 273 Y CB 2.291 40.765 38.460 0.024 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.302 122.140 119.800 0.063 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.119 176.074 176.000 -0.076 0.000 0.993 274 Q CA 0.105 55.906 55.803 -0.004 0.000 0.854 274 Q CB 1.533 30.267 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.151 125.870 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.115 177.298 177.584 -0.668 0.000 1.495 275 A CA 1.327 53.117 52.037 -0.411 0.000 0.787 275 A CB -1.361 17.551 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.342 119.822 120.500 -0.560 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.678 175.316 176.300 -0.509 0.000 1.010 276 R CA -0.448 55.405 56.100 -0.411 0.000 0.871 276 R CB 0.185 30.410 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.103 123.058 119.950 0.009 0.000 2.397 277 F HA 0.662 5.189 4.527 0.000 0.000 0.331 277 F C 1.420 177.210 175.800 -0.017 0.000 1.090 277 F CA 0.505 58.502 58.000 -0.005 0.000 1.065 277 F CB 2.041 41.044 39.000 0.006 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.924 109.824 108.800 0.165 0.000 2.358 278 G HA2 -0.077 3.883 3.960 0.000 0.000 0.198 278 G HA3 -0.077 3.883 3.960 0.000 0.000 0.198 278 G C -1.057 173.855 174.900 0.020 0.000 1.220 278 G CA -0.918 44.227 45.100 0.076 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.874 116.420 114.554 -0.014 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.417 175.041 174.700 -0.127 0.000 0.957 279 T CA 0.479 62.552 62.100 -0.045 0.000 1.002 279 T CB 0.459 69.317 68.868 -0.016 0.000 0.919 279 T HN 1.076 nan 8.240 nan 0.000 0.468 280 I N 0.325 120.771 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.241 174.704 176.117 -0.287 0.000 1.101 280 I CA -1.491 59.563 61.300 -0.410 0.000 1.031 280 I CB 1.886 39.334 38.000 -0.919 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.599 124.047 120.570 -0.204 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.263 176.292 176.117 -0.145 0.000 0.987 281 I CA -0.618 60.616 61.300 -0.109 0.000 1.185 281 I CB 1.464 39.461 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.968 129.598 122.820 -0.317 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.003 178.569 177.584 -0.030 0.000 1.309 282 A CA -0.731 51.005 52.037 -0.502 0.000 0.839 282 A CB 0.473 18.578 19.000 -1.492 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.821 122.354 120.500 0.054 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.139 176.528 176.300 0.149 0.000 1.011 283 R CA 1.174 57.334 56.100 0.100 0.000 1.007 283 R CB 0.143 30.483 30.300 0.067 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.071 118.779 118.700 0.250 0.000 3.063 284 N HA 0.187 4.927 4.740 0.000 0.000 0.242 284 N C -1.834 173.861 175.510 0.308 0.000 1.146 284 N CA -0.764 52.393 53.050 0.178 0.000 0.974 284 N CB 0.962 39.509 38.487 0.099 0.000 1.584 284 N HN 0.177 nan 8.380 nan 0.000 0.636 285 F N 1.470 121.469 119.950 0.082 0.000 2.678 285 F HA 0.499 5.026 4.527 0.000 0.000 0.308 285 F C -0.886 174.981 175.800 0.111 0.000 1.118 285 F CA -0.830 57.248 58.000 0.129 0.000 0.959 285 F CB 1.042 40.196 39.000 0.256 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.096 119.387 120.400 0.139 0.000 2.500 286 D HA 0.287 4.927 4.640 0.000 0.000 0.217 286 D C -0.311 176.101 176.300 0.185 0.000 1.159 286 D CA -0.046 53.983 54.000 0.048 0.000 0.828 286 D CB 0.902 41.714 40.800 0.020 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.316 115.078 114.554 0.346 0.000 2.982 287 T HA 0.523 4.873 4.350 0.000 0.000 0.321 287 T C -0.835 174.019 174.700 0.256 0.000 1.229 287 T CA -0.575 61.674 62.100 0.249 0.000 1.044 287 T CB 1.938 70.869 68.868 0.104 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.181 122.811 120.570 0.100 0.000 2.465 288 I HA 0.582 4.752 4.170 0.000 0.000 0.291 288 I C -0.063 175.941 176.117 -0.188 0.000 1.014 288 I CA -0.884 60.330 61.300 -0.145 0.000 1.093 288 I CB 2.022 39.959 38.000 -0.105 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.550 126.902 120.500 -0.246 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.071 174.156 176.300 -0.122 0.000 0.965 289 R CA -0.738 55.266 56.100 -0.160 0.000 0.867 289 R CB 1.350 31.577 30.300 -0.122 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.117 121.223 -0.008 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.399 176.631 176.870 0.267 0.000 1.022 290 L CA -0.197 54.718 54.840 0.125 0.000 0.814 290 L CB 1.984 44.154 42.059 0.184 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.645 119.490 115.700 0.241 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.039 174.600 0.338 0.000 1.091 291 S CA -0.555 57.750 58.200 0.175 0.000 1.057 291 S CB 1.141 64.366 63.200 0.042 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.118 119.904 119.950 0.121 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.054 174.871 175.800 0.207 0.000 1.129 292 F CA -1.211 56.880 58.000 0.153 0.000 0.948 292 F CB 1.155 40.255 39.000 0.167 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.468 121.429 119.800 0.269 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.934 174.230 176.000 0.273 0.000 1.099 293 Q CA -1.346 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.346 32.103 28.738 0.031 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.516 122.869 121.223 0.218 0.000 2.305 294 L HA 0.594 4.934 4.340 0.000 0.000 0.284 294 L C -1.349 175.555 176.870 0.056 0.000 1.013 294 L CA -0.150 54.814 54.840 0.207 0.000 0.819 294 L CB 1.349 43.593 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.366 124.987 119.600 0.035 0.000 2.167 295 M HA 0.463 4.943 4.480 0.000 0.000 0.333 295 M C -0.403 175.870 176.300 -0.046 0.000 1.030 295 M CA -0.714 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.140 33.744 32.600 0.007 0.000 1.589 295 M HN 0.799 nan 8.290 nan 0.000 0.431 296 R N 5.850 126.300 120.500 -0.083 0.000 2.502 296 R HA 0.202 4.542 4.340 0.000 0.000 0.292 296 R C -2.393 173.862 176.300 -0.076 0.000 0.998 296 R CA -0.906 55.114 56.100 -0.133 0.000 1.056 296 R CB 0.147 30.371 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.271 177.300 0.008 0.000 1.199 297 P CA -0.897 62.199 63.100 -0.007 0.000 0.763 297 P CB 0.641 32.359 31.700 0.030 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.170 177.146 177.300 0.026 0.000 1.150 298 P CA 1.383 64.492 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.293 119.012 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.528 175.010 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.036 0.000 0.864 299 N CB 1.899 40.403 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.588 119.600 0.053 0.000 2.327 300 M HA 0.259 4.739 4.480 0.000 0.000 0.298 300 M C 0.356 176.681 176.300 0.043 0.000 1.065 300 M CA -0.823 54.516 55.300 0.064 0.000 0.916 300 M CB 2.230 34.891 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.717 113.856 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.111 172.592 174.700 0.006 0.000 1.036 301 T CA -1.195 60.914 62.100 0.015 0.000 1.044 301 T CB 0.289 69.161 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.142 nan 4.420 nan 0.000 0.216 302 P C 1.763 179.041 177.300 -0.037 0.000 1.157 302 P CA 1.831 64.924 63.100 -0.012 0.000 0.880 302 P CB -0.382 31.311 31.700 -0.011 0.000 0.791 303 A N -0.941 121.851 122.820 -0.048 0.000 1.940 303 A HA -0.180 4.140 4.320 0.000 0.000 0.219 303 A C 2.321 179.825 177.584 -0.133 0.000 1.176 303 A CA 2.008 53.994 52.037 -0.086 0.000 0.631 303 A CB -1.661 17.296 19.000 -0.073 0.000 0.814 303 A HN 0.068 nan 8.150 nan 0.000 0.446 304 V N -0.474 119.389 119.914 -0.085 0.000 2.346 304 V HA -0.141 3.978 4.120 0.000 0.000 0.244 304 V C 3.039 179.072 176.094 -0.101 0.000 1.037 304 V CA 1.620 63.867 62.300 -0.088 0.000 1.029 304 V CB -1.241 30.609 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.374 123.189 122.820 -0.009 0.000 1.948 305 A HA -0.211 4.109 4.320 0.000 0.000 0.220 305 A C 2.366 179.931 177.584 -0.032 0.000 1.177 305 A CA 2.244 54.303 52.037 0.035 0.000 0.636 305 A CB -0.793 18.231 19.000 0.039 0.000 0.815 305 A HN 0.608 nan 8.150 nan 0.000 0.449 306 A N -0.627 122.133 122.820 -0.100 0.000 2.070 306 A HA 0.058 4.378 4.320 0.000 0.000 0.220 306 A C 2.021 179.481 177.584 -0.206 0.000 1.159 306 A CA 1.369 53.338 52.037 -0.114 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.398 118.543 121.223 -0.471 0.000 2.270 307 L HA 0.110 4.450 4.340 0.000 0.000 0.210 307 L C 0.055 176.550 176.870 -0.624 0.000 1.104 307 L CA 0.357 54.737 54.840 -0.767 0.000 0.804 307 L CB -0.100 41.105 42.059 -1.423 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.484 121.471 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.946 173.925 175.800 0.119 0.000 1.150 308 F CA -2.258 55.793 58.000 0.084 0.000 1.220 308 F CB 0.208 39.226 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.190 63.073 63.100 0.271 0.000 0.795 309 P CB 1.310 33.161 31.700 0.252 0.000 1.038 310 N N -0.803 118.037 118.700 0.233 0.000 2.457 310 N HA 0.121 4.861 4.740 0.000 0.000 0.180 310 N C 0.475 176.140 175.510 0.257 0.000 1.050 310 N CA 0.369 53.550 53.050 0.219 0.000 0.906 310 N CB 0.043 38.611 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.017 122.963 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.702 176.780 177.584 -0.171 0.000 1.098 311 A CA -0.754 51.316 52.037 0.055 0.000 0.737 311 A CB 1.196 20.205 19.000 0.014 0.000 1.312 311 A HN 0.034 nan 8.150 nan 0.000 0.414 312 Q N 1.257 120.716 119.800 -0.568 0.000 2.524 312 Q HA 0.288 4.628 4.340 0.000 0.000 0.246 312 Q C -1.864 173.973 176.000 -0.272 0.000 1.063 312 Q CA -1.147 54.183 55.803 -0.788 0.000 0.945 312 Q CB -0.021 28.313 28.738 -0.674 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.038 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.067 177.300 0.006 0.000 1.216 313 P CA 0.354 63.384 63.100 -0.118 0.000 0.771 313 P CB 0.323 32.030 31.700 0.012 0.000 0.864 314 F N 1.515 121.588 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.510 175.800 0.222 0.000 1.122 314 F CA -0.406 57.743 58.000 0.249 0.000 1.139 314 F CB 1.086 40.290 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.468 121.795 120.200 0.212 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.110 176.028 176.600 -0.770 0.000 1.007 315 E CA 0.278 56.576 56.400 -0.170 0.000 0.890 315 E CB 0.475 30.068 29.700 -0.178 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.487 119.387 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.846 174.359 175.328 -0.204 0.000 1.019 316 H CA -0.433 55.383 56.048 -0.386 0.000 1.213 316 H CB 0.762 30.360 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.224 120.226 119.070 -0.115 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.248 175.644 175.328 0.113 0.000 1.070 317 H CA -0.832 55.151 56.048 -0.109 0.000 1.257 317 H CB 0.876 30.317 29.762 -0.534 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.913 126.930 122.820 0.329 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.150 177.906 177.584 0.288 0.000 1.056 318 A CA 0.289 52.465 52.037 0.232 0.000 0.757 318 A CB -0.085 18.923 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.015 116.709 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.388 174.415 174.700 0.172 0.000 1.031 319 T CA -0.177 62.078 62.100 0.258 0.000 0.993 319 T CB 1.443 70.491 68.868 0.300 0.000 1.045 319 T HN 1.356 nan 8.240 nan 0.000 0.454 320 V N 0.021 120.029 119.914 0.157 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.029 176.095 176.094 0.050 0.000 1.072 320 V CA -0.600 61.786 62.300 0.143 0.000 0.937 320 V CB 1.605 33.596 31.823 0.280 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.930 110.668 108.800 -0.103 0.000 2.687 321 G HA2 0.771 4.731 3.960 0.000 0.000 0.291 321 G HA3 0.771 4.731 3.960 0.000 0.000 0.291 321 G C -1.900 172.768 174.900 -0.386 0.000 1.420 321 G CA -0.920 44.001 45.100 -0.299 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.520 120.472 121.223 -0.385 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.669 176.135 176.870 -0.110 0.000 0.995 322 L CA -0.808 53.886 54.840 -0.243 0.000 0.821 322 L CB 2.933 44.821 42.059 -0.286 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.688 117.218 114.554 -0.040 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.138 173.597 174.700 0.059 0.000 0.993 323 T CA -0.343 61.763 62.100 0.011 0.000 0.975 323 T CB 1.779 70.648 68.868 0.002 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.912 125.189 121.223 0.090 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.031 175.942 176.870 0.171 0.000 0.980 324 L CA -0.671 54.250 54.840 0.135 0.000 0.826 324 L CB 1.164 43.312 42.059 0.149 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.951 126.548 120.500 0.162 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.148 175.248 176.300 0.160 0.000 0.968 325 R CA -0.752 55.447 56.100 0.166 0.000 0.872 325 R CB 2.266 32.636 30.300 0.116 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.804 124.482 120.570 0.179 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.235 177.402 176.117 0.084 0.000 1.098 326 I CA -0.136 61.251 61.300 0.146 0.000 1.277 326 I CB 0.863 38.959 38.000 0.161 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.742 123.994 120.200 0.087 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.600 177.273 176.600 0.122 0.000 0.987 327 E CA 0.858 57.312 56.400 0.091 0.000 0.799 327 E CB 0.076 29.854 29.700 0.130 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.198 114.582 115.700 0.133 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.798 173.884 174.600 0.137 0.000 1.149 328 S CA -0.392 57.906 58.200 0.165 0.000 0.837 328 S CB 2.635 65.944 63.200 0.182 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.514 123.430 122.820 0.159 0.000 2.566 329 A HA 0.748 5.068 4.320 0.000 0.000 0.290 329 A C -1.708 175.977 177.584 0.169 0.000 1.071 329 A CA -0.697 51.410 52.037 0.116 0.000 0.658 329 A CB 0.792 19.816 19.000 0.041 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.267 119.716 119.914 0.115 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.348 175.772 176.094 0.044 0.000 1.045 330 V CA -0.465 61.945 62.300 0.183 0.000 0.905 330 V CB 1.364 33.282 31.823 0.159 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.900 122.246 119.300 0.076 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.362 176.437 174.990 0.142 0.000 1.191 331 C CA -0.354 58.638 59.018 -0.043 0.000 1.517 331 C CB 1.734 29.298 27.740 -0.293 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.162 121.409 120.200 0.078 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.301 176.969 176.600 0.114 0.000 1.010 332 E CA 0.581 57.062 56.400 0.134 0.000 0.856 332 E CB 0.358 30.086 29.700 0.047 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.169 115.870 115.700 0.001 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.369 174.144 174.600 -0.145 0.000 1.115 333 S CA -0.927 57.240 58.200 -0.055 0.000 1.059 333 S CB 1.938 65.118 63.200 -0.032 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.914 121.717 119.914 -0.185 0.000 2.843 334 V HA 0.544 4.664 4.120 0.000 0.000 0.305 334 V C -0.399 175.792 176.094 0.162 0.000 1.065 334 V CA -0.020 62.200 62.300 -0.133 0.000 1.116 334 V CB -0.435 31.370 31.823 -0.031 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.463 123.867 121.223 0.302 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.166 177.163 176.870 0.211 0.000 1.026 335 L CA -0.741 54.247 54.840 0.247 0.000 0.842 335 L CB 2.083 44.117 42.059 -0.040 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.191 122.820 -0.401 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.983 176.469 177.584 -0.220 0.000 1.094 336 A CA -0.078 51.646 52.037 -0.521 0.000 0.807 336 A CB 0.476 18.685 19.000 -1.318 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.021 119.324 120.400 -0.092 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.173 176.445 176.300 -0.046 0.000 1.234 337 D CA 0.159 54.167 54.000 0.013 0.000 0.989 337 D CB 0.969 41.931 40.800 0.270 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.674 122.135 122.820 -0.018 0.000 2.251 338 A HA 0.286 4.606 4.320 0.000 0.000 0.209 338 A C 1.272 178.885 177.584 0.048 0.000 1.187 338 A CA 0.744 52.773 52.037 -0.013 0.000 0.823 338 A CB -0.339 18.625 19.000 -0.058 0.000 0.846 338 A HN 0.359 nan 8.150 nan 0.000 0.486 339 S N -0.846 114.887 115.700 0.055 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.446 175.028 174.600 -0.030 0.000 1.083 339 S CA -0.329 57.896 58.200 0.043 0.000 0.873 339 S CB 0.216 63.469 63.200 0.089 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.955 122.118 120.200 -0.062 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.437 176.927 176.600 -0.183 0.000 1.036 340 E CA 0.176 56.497 56.400 -0.132 0.000 0.876 340 E CB 0.774 30.384 29.700 -0.151 0.000 1.009 340 E HN 0.360 nan 8.360 nan 0.000 0.416 341 T N -0.140 114.288 114.554 -0.210 0.000 3.086 341 T HA 0.047 4.397 4.350 0.000 0.000 0.250 341 T C 1.395 175.911 174.700 -0.308 0.000 1.074 341 T CA -0.129 61.843 62.100 -0.214 0.000 0.988 341 T CB 0.054 68.829 68.868 -0.155 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.206 120.522 119.600 -0.475 0.000 2.082 342 M HA 0.048 4.528 4.480 0.000 0.000 0.258 342 M C 1.969 177.828 176.300 -0.735 0.000 1.071 342 M CA 1.468 56.326 55.300 -0.736 0.000 1.103 342 M CB -1.016 30.815 32.600 -1.281 0.000 1.307 342 M HN 0.351 nan 8.290 nan 0.000 0.409 343 L N 0.026 120.789 121.223 -0.767 0.000 2.012 343 L HA -0.152 4.188 4.340 0.000 0.000 0.210 343 L C 2.336 179.117 176.870 -0.148 0.000 1.073 343 L CA 2.327 57.003 54.840 -0.273 0.000 0.748 343 L CB -1.142 40.810 42.059 -0.178 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.590 122.123 122.820 -0.178 0.000 1.933 344 A HA -0.215 4.105 4.320 0.000 0.000 0.218 344 A C 2.124 179.655 177.584 -0.088 0.000 1.175 344 A CA 1.834 53.805 52.037 -0.110 0.000 0.628 344 A CB -0.782 18.152 19.000 -0.109 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.798 118.700 -0.120 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.314 175.510 -0.027 0.000 1.036 345 N CA 1.726 54.729 53.050 -0.078 0.000 0.846 345 N CB -0.519 37.905 38.487 -0.105 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.399 121.302 119.914 -0.018 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.279 178.397 176.094 0.040 0.000 1.049 346 V CA 1.837 64.166 62.300 0.048 0.000 1.024 346 V CB -1.021 30.869 31.823 0.113 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.348 114.216 114.554 0.016 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.841 174.700 0.016 0.000 1.039 347 T CA 1.829 63.939 62.100 0.017 0.000 1.142 347 T CB -0.261 68.613 68.868 0.009 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.777 116.477 115.700 0.000 0.000 2.368 348 S HA -0.056 4.414 4.470 0.000 0.000 0.224 348 S C 2.333 176.936 174.600 0.004 0.000 1.029 348 S CA 0.692 58.886 58.200 -0.010 0.000 0.988 348 S CB -0.438 62.747 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.017 121.961 119.914 0.049 0.000 2.343 349 V HA -0.167 3.953 4.120 0.000 0.000 0.247 349 V C 2.431 178.631 176.094 0.177 0.000 1.051 349 V CA 1.642 64.023 62.300 0.134 0.000 1.036 349 V CB -0.599 31.324 31.823 0.166 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.419 120.158 120.500 0.128 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.430 178.785 176.300 0.092 0.000 1.131 350 R CA 1.685 57.863 56.100 0.130 0.000 0.960 350 R CB -0.322 30.043 30.300 0.108 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.177 120.001 119.800 0.040 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.056 176.000 -0.046 0.000 0.975 351 Q CA 1.372 57.178 55.803 0.006 0.000 0.836 351 Q CB -0.032 28.701 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.140 120.265 120.200 -0.125 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.658 177.012 176.600 -0.410 0.000 0.994 352 E CA 1.009 57.221 56.400 -0.313 0.000 0.801 352 E CB 0.054 29.461 29.700 -0.490 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.533 119.781 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.701 176.618 175.900 0.028 0.000 1.186 353 Y CA 0.004 58.120 58.100 0.026 0.000 1.266 353 Y CB 0.475 38.953 38.460 0.029 0.000 1.101 353 Y HN 0.122 nan 8.280 nan 0.000 0.517 354 A N 0.540 123.420 122.820 0.100 0.000 2.704 354 A HA -0.231 4.089 4.320 0.000 0.000 0.299 354 A C 0.116 177.760 177.584 0.100 0.000 1.507 354 A CA 0.210 52.295 52.037 0.081 0.000 0.776 354 A CB -2.323 16.716 19.000 0.065 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.540 121.181 120.570 0.118 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.328 174.842 176.117 0.089 0.000 1.140 355 I CA -1.573 59.793 61.300 0.110 0.000 1.420 355 I CB -0.329 37.747 38.000 0.126 0.000 1.387 355 I HN 0.191 nan 8.210 nan 0.000 0.553 356 P HA 0.094 nan 4.420 nan 0.000 0.269 356 P C -0.343 177.002 177.300 0.075 0.000 1.215 356 P CA -0.417 62.723 63.100 0.066 0.000 0.780 356 P CB 0.464 32.197 31.700 0.054 0.000 0.898 357 V N 1.887 121.843 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.260 177.396 176.094 0.071 0.000 1.046 357 V CA 0.905 63.253 62.300 0.080 0.000 1.126 357 V CB 0.112 31.976 31.823 0.067 0.000 0.934 357 V HN 0.836 nan 8.190 nan 0.000 0.487 358 G N 4.509 113.359 108.800 0.083 0.000 2.795 358 G HA2 0.556 4.516 3.960 0.000 0.000 0.267 358 G HA3 0.556 4.516 3.960 0.000 0.000 0.267 358 G C -1.536 173.379 174.900 0.025 0.000 1.362 358 G CA -0.551 44.579 45.100 0.051 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.076 nan 4.420 nan 0.000 0.240 359 P C 1.238 178.500 177.300 -0.064 0.000 1.190 359 P CA 0.354 63.438 63.100 -0.027 0.000 0.781 359 P CB 0.570 32.251 31.700 -0.032 0.000 0.931 360 V N -0.953 118.881 119.914 -0.133 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.293 177.273 176.094 -0.189 0.000 1.081 360 V CA 0.621 62.765 62.300 -0.261 0.000 1.107 360 V CB -0.800 30.696 31.823 -0.545 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.396 122.370 119.950 0.040 0.000 2.389 361 F HA 0.378 4.905 4.527 0.000 0.000 0.337 361 F C -1.683 174.139 175.800 0.036 0.000 1.112 361 F CA -2.344 55.682 58.000 0.043 0.000 1.192 361 F CB 0.293 39.332 39.000 0.064 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.693 174.683 177.300 0.128 0.000 1.230 362 P CA -1.403 61.778 63.100 0.135 0.000 0.788 362 P CB -0.079 31.675 31.700 0.089 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.043 178.388 177.300 0.075 0.000 1.182 363 P CA 1.492 64.640 63.100 0.080 0.000 0.761 363 P CB -0.302 31.434 31.700 0.060 0.000 0.795 364 G N 3.826 112.671 108.800 0.074 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.616 175.553 174.900 0.061 0.000 0.986 364 G CA 0.131 45.268 45.100 0.061 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.793 118.846 119.600 0.066 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.516 176.868 176.300 0.086 0.000 0.487 365 M CA 0.885 56.202 55.300 0.028 0.000 0.553 365 M CB -2.554 30.034 32.600 -0.020 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.056 119.808 118.700 0.086 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.100 176.683 175.510 0.121 0.000 1.310 366 N CA 0.494 53.604 53.050 0.100 0.000 0.877 366 N CB 0.228 38.754 38.487 0.065 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.205 125.502 121.300 -0.006 0.000 2.355 367 W HA -0.200 4.460 4.660 0.000 0.000 0.309 367 W C 1.399 177.917 176.519 -0.003 0.000 1.206 367 W CA 1.269 58.603 57.345 -0.017 0.000 1.284 367 W CB -0.276 29.181 29.460 -0.004 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.198 115.750 114.554 -0.003 0.000 2.665 368 T HA -0.238 4.112 4.350 0.000 0.000 0.268 368 T C 1.076 175.683 174.700 -0.154 0.000 1.035 368 T CA 2.165 64.223 62.100 -0.070 0.000 1.151 368 T CB -0.582 68.346 68.868 0.100 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.733 121.080 120.400 -0.088 0.000 2.117 369 D HA -0.015 4.625 4.640 0.000 0.000 0.197 369 D C 2.098 178.307 176.300 -0.151 0.000 0.987 369 D CA 0.547 54.503 54.000 -0.073 0.000 0.829 369 D CB -0.496 40.297 40.800 -0.010 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.099 121.168 121.223 -0.257 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.266 178.793 176.870 -0.572 0.000 1.071 370 L CA 0.867 55.494 54.840 -0.355 0.000 0.745 370 L CB -0.109 41.697 42.059 -0.423 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.827 119.172 120.570 -0.951 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.208 178.138 176.117 -0.310 0.000 1.160 371 I CA 1.535 62.340 61.300 -0.825 0.000 1.445 371 I CB -0.235 37.166 38.000 -0.998 0.000 1.086 371 I HN 0.190 nan 8.210 nan 0.000 0.433 372 T N 1.262 115.684 114.554 -0.221 0.000 2.777 372 T HA -0.038 4.311 4.350 0.000 0.000 0.266 372 T C 0.905 175.586 174.700 -0.032 0.000 1.040 372 T CA 1.191 63.245 62.100 -0.078 0.000 1.141 372 T CB -0.191 68.652 68.868 -0.042 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.838 119.518 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.344 174.212 175.510 0.076 0.000 1.706 373 N CA -0.153 52.907 53.050 0.017 0.000 0.904 373 N CB 0.322 38.815 38.487 0.010 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.218 122.460 120.300 -0.097 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.912 176.773 175.900 -0.065 0.000 1.292 374 Y CA -0.642 57.400 58.100 -0.097 0.000 1.840 374 Y CB -0.010 38.375 38.460 -0.125 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.677 118.409 115.700 0.053 0.000 2.589 375 S HA 0.141 4.611 4.470 0.000 0.000 0.265 375 S C -1.823 172.691 174.600 -0.143 0.000 1.342 375 S CA -1.199 56.969 58.200 -0.052 0.000 1.005 375 S CB 1.240 64.424 63.200 -0.026 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.843 179.068 177.300 -0.126 0.000 1.153 376 P CA 1.396 64.399 63.100 -0.161 0.000 0.853 376 P CB -0.121 31.509 31.700 -0.117 0.000 0.788 377 S N -0.808 114.836 115.700 -0.094 0.000 2.356 377 S HA -0.177 4.293 4.470 0.000 0.000 0.223 377 S C 1.993 176.538 174.600 -0.092 0.000 1.032 377 S CA 1.106 59.251 58.200 -0.091 0.000 1.005 377 S CB -0.541 62.602 63.200 -0.094 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.760 121.234 120.500 -0.045 0.000 2.096 378 R HA -0.085 4.255 4.340 0.000 0.000 0.235 378 R C 2.450 178.884 176.300 0.224 0.000 1.127 378 R CA 1.535 57.684 56.100 0.082 0.000 0.968 378 R CB -0.651 29.799 30.300 0.250 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.012 121.232 120.200 0.033 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.120 177.720 176.600 0.001 0.000 0.985 379 E CA 1.336 57.704 56.400 -0.054 0.000 0.801 379 E CB 0.119 29.518 29.700 -0.501 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.448 120.828 120.400 -0.032 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.198 380 D C 1.707 178.055 176.300 0.079 0.000 0.982 380 D CA 0.720 54.717 54.000 -0.005 0.000 0.828 380 D CB -0.400 40.379 40.800 -0.036 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.616 119.360 118.700 0.074 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.027 177.757 175.510 0.367 0.000 1.024 381 N CA 0.304 53.441 53.050 0.144 0.000 0.852 381 N CB -0.181 38.219 38.487 -0.146 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.948 121.223 0.392 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.424 176.870 -0.068 0.000 1.077 382 L CA 1.433 56.333 54.840 0.099 0.000 0.747 382 L CB -0.382 41.646 42.059 -0.053 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.182 119.659 119.800 0.068 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.313 178.540 176.000 0.379 0.000 0.974 383 Q CA 1.560 57.478 55.803 0.192 0.000 0.840 383 Q CB -0.025 28.806 28.738 0.154 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.311 120.500 0.372 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.140 178.645 176.300 0.341 0.000 1.134 384 R CA 1.506 57.871 56.100 0.441 0.000 0.952 384 R CB -0.307 30.207 30.300 0.357 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.425 120.537 119.914 0.329 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.961 178.308 176.094 0.421 0.000 1.051 385 V CA 1.675 64.170 62.300 0.325 0.000 1.048 385 V CB -0.367 31.662 31.823 0.343 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.176 119.892 119.950 0.197 0.000 2.163 386 F HA -0.173 4.354 4.527 0.000 0.000 0.297 386 F C 2.537 178.441 175.800 0.172 0.000 1.094 386 F CA 1.387 59.486 58.000 0.166 0.000 1.290 386 F CB -0.310 38.842 39.000 0.253 0.000 1.017 386 F HN 0.146 nan 8.300 nan 0.000 0.483 387 T N -0.199 114.658 114.554 0.505 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.025 176.843 174.700 0.196 0.000 1.039 387 T CA 1.149 63.497 62.100 0.414 0.000 1.142 387 T CB -0.506 68.649 68.868 0.478 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.645 121.657 119.914 0.163 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.886 179.007 176.094 0.045 0.000 1.047 388 V CA 1.573 63.920 62.300 0.079 0.000 1.035 388 V CB -1.179 30.686 31.823 0.071 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N 0.819 123.668 122.820 0.048 0.000 1.933 389 A HA -0.220 4.100 4.320 0.000 0.000 0.218 389 A C 2.543 180.074 177.584 -0.087 0.000 1.175 389 A CA 2.325 54.345 52.037 -0.028 0.000 0.628 389 A CB -0.735 18.223 19.000 -0.069 0.000 0.814 389 A HN 0.693 nan 8.150 nan 0.000 0.444 390 S N -0.232 115.394 115.700 -0.122 0.000 2.402 390 S HA -0.049 4.421 4.470 0.000 0.000 0.229 390 S C 1.834 176.410 174.600 -0.040 0.000 1.021 390 S CA 1.248 59.339 58.200 -0.183 0.000 0.974 390 S CB -0.645 62.326 63.200 -0.382 0.000 0.800 390 S HN 0.478 nan 8.310 nan 0.000 0.484 391 I N 1.568 122.153 120.570 0.026 0.000 2.286 391 I HA -0.081 4.089 4.170 0.000 0.000 0.245 391 I C 3.025 179.146 176.117 0.006 0.000 1.104 391 I CA 1.276 62.617 61.300 0.069 0.000 1.397 391 I CB -0.286 37.766 38.000 0.086 0.000 1.072 391 I HN 0.299 nan 8.210 nan 0.000 0.417 392 R N 0.521 121.011 120.500 -0.017 0.000 2.081 392 R HA -0.185 4.155 4.340 0.000 0.000 0.235 392 R C 2.337 178.615 176.300 -0.037 0.000 1.131 392 R CA 1.791 57.871 56.100 -0.033 0.000 0.960 392 R CB -0.278 30.002 30.300 -0.034 0.000 0.856 392 R HN 0.148 nan 8.270 nan 0.000 0.436 393 S N -0.287 115.384 115.700 -0.048 0.000 2.595 393 S HA -0.053 4.417 4.470 0.000 0.000 0.235 393 S C 1.633 176.210 174.600 -0.039 0.000 0.974 393 S CA 0.704 58.872 58.200 -0.053 0.000 0.942 393 S CB -0.073 63.077 63.200 -0.084 0.000 0.766 393 S HN 0.370 nan 8.310 nan 0.000 0.536 394 M N -0.185 119.399 119.600 -0.027 0.000 2.419 394 M HA 0.167 4.647 4.480 0.000 0.000 0.264 394 M C 1.358 177.642 176.300 -0.026 0.000 1.082 394 M CA 0.987 56.276 55.300 -0.019 0.000 1.119 394 M CB 0.103 32.695 32.600 -0.012 0.000 1.398 394 M HN 0.345 nan 8.290 nan 0.000 0.453 395 L N -2.114 119.092 121.223 -0.028 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.019 176.877 176.870 -0.020 0.000 1.048 395 L CA -0.151 54.674 54.840 -0.025 0.000 0.887 395 L CB 0.982 43.025 42.059 -0.025 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.362 121.263 119.914 -0.022 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.360 175.720 176.094 -0.022 0.000 1.018 396 V CA -0.653 61.637 62.300 -0.017 0.000 0.842 396 V CB 1.752 33.566 31.823 -0.014 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.388 120.400 -0.021 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 397 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543