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_H 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 0.000 176.172 176.300 -0.213 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.251 0.000 0.988 1 M CB 0.000 32.276 32.600 -0.540 0.000 1.302 2 D N 1.497 121.776 120.400 -0.202 0.000 2.220 2 D HA -0.152 4.488 4.640 0.000 0.000 0.198 2 D C 1.623 177.958 176.300 0.059 0.000 1.001 2 D CA 2.152 56.111 54.000 -0.070 0.000 0.875 2 D CB -1.193 39.614 40.800 0.012 0.000 0.921 2 D HN 0.352 nan 8.370 nan 0.000 0.454 3 V N 0.640 120.578 119.914 0.039 0.000 2.217 3 V HA -0.326 3.794 4.120 0.000 0.000 0.248 3 V C 2.513 178.657 176.094 0.084 0.000 1.050 3 V CA 1.910 64.257 62.300 0.080 0.000 1.007 3 V CB -1.074 30.788 31.823 0.065 0.000 0.639 3 V HN 0.240 nan 8.190 nan 0.000 0.452 4 L N -0.511 120.735 121.223 0.038 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.244 179.160 176.870 0.076 0.000 1.100 4 L CA 2.834 57.693 54.840 0.032 0.000 0.819 4 L CB -1.239 40.808 42.059 -0.020 0.000 0.913 4 L HN 0.529 nan 8.230 nan 0.000 0.446 5 Y N 0.409 120.694 120.300 -0.025 0.000 1.956 5 Y HA -0.398 4.152 4.550 0.000 0.000 0.258 5 Y C 2.769 178.711 175.900 0.070 0.000 1.152 5 Y CA 2.313 60.419 58.100 0.009 0.000 1.093 5 Y CB -1.163 37.297 38.460 -0.000 0.000 0.945 5 Y HN 0.374 nan 8.280 nan 0.000 0.488 6 S N 0.823 116.521 115.700 -0.003 0.000 2.393 6 S HA -0.328 4.142 4.470 0.000 0.000 0.235 6 S C 2.046 176.634 174.600 -0.021 0.000 1.061 6 S CA 2.238 60.442 58.200 0.008 0.000 1.129 6 S CB -1.131 62.168 63.200 0.166 0.000 1.011 6 S HN 0.568 nan 8.310 nan 0.000 0.436 7 L N 0.886 122.121 121.223 0.020 0.000 2.230 7 L HA -0.243 4.097 4.340 0.000 0.000 0.217 7 L C 2.276 179.162 176.870 0.026 0.000 1.090 7 L CA 1.191 56.061 54.840 0.050 0.000 0.771 7 L CB -0.887 41.218 42.059 0.077 0.000 0.892 7 L HN 0.269 nan 8.230 nan 0.000 0.438 8 S N -0.480 115.185 115.700 -0.059 0.000 2.346 8 S HA -0.059 4.411 4.470 0.000 0.000 0.204 8 S C 1.795 176.345 174.600 -0.083 0.000 1.008 8 S CA 0.375 58.531 58.200 -0.074 0.000 0.925 8 S CB -0.104 63.033 63.200 -0.104 0.000 0.903 8 S HN 0.162 nan 8.310 nan 0.000 0.537 9 K N 1.670 121.947 120.400 -0.205 0.000 2.366 9 K HA -0.091 4.229 4.320 0.000 0.000 0.202 9 K C 1.782 178.468 176.600 0.144 0.000 1.045 9 K CA 1.474 57.711 56.287 -0.084 0.000 0.934 9 K CB -0.777 31.579 32.500 -0.239 0.000 0.746 9 K HN 0.270 nan 8.250 nan 0.000 0.470 10 T N 0.631 115.257 114.554 0.120 0.000 2.639 10 T HA -0.071 4.279 4.350 0.000 0.000 0.261 10 T C 1.591 176.302 174.700 0.019 0.000 1.053 10 T CA 1.645 63.785 62.100 0.066 0.000 1.158 10 T CB -0.174 68.712 68.868 0.030 0.000 0.863 10 T HN 0.150 nan 8.240 nan 0.000 0.413 11 L N 0.805 122.034 121.223 0.010 0.000 2.017 11 L HA -0.091 4.249 4.340 0.000 0.000 0.208 11 L C 2.715 179.562 176.870 -0.038 0.000 1.073 11 L CA 1.473 56.297 54.840 -0.026 0.000 0.745 11 L CB -0.640 41.424 42.059 0.008 0.000 0.894 11 L HN 0.227 nan 8.230 nan 0.000 0.432 12 K N 0.818 121.206 120.400 -0.019 0.000 1.978 12 K HA -0.239 4.081 4.320 0.000 0.000 0.214 12 K C 1.450 178.041 176.600 -0.015 0.000 1.049 12 K CA 2.225 58.501 56.287 -0.019 0.000 0.939 12 K CB -0.211 32.279 32.500 -0.016 0.000 0.721 12 K HN 0.111 nan 8.250 nan 0.000 0.441 13 D N -0.240 120.168 120.400 0.014 0.000 2.411 13 D HA -0.075 4.565 4.640 0.000 0.000 0.226 13 D C 0.812 177.105 176.300 -0.011 0.000 0.988 13 D CA 0.741 54.760 54.000 0.031 0.000 0.938 13 D CB 0.250 41.124 40.800 0.124 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.293 122.493 122.820 -0.056 0.000 2.106 14 A HA 0.136 4.456 4.320 0.000 0.000 0.218 14 A C 1.914 179.423 177.584 -0.124 0.000 1.718 14 A CA 0.055 52.010 52.037 -0.137 0.000 0.768 14 A CB -0.233 18.632 19.000 -0.226 0.000 1.321 14 A HN 0.072 nan 8.150 nan 0.000 0.567 15 R N -0.036 120.401 120.500 -0.106 0.000 2.417 15 R HA -0.145 4.195 4.340 0.000 0.000 0.220 15 R C 0.402 176.669 176.300 -0.055 0.000 1.128 15 R CA 1.644 57.696 56.100 -0.081 0.000 1.048 15 R CB -0.144 30.122 30.300 -0.056 0.000 0.835 15 R HN 0.532 nan 8.270 nan 0.000 0.483 16 D N -0.628 119.742 120.400 -0.049 0.000 2.725 16 D HA -0.012 4.628 4.640 0.000 0.000 0.269 16 D C 1.136 177.418 176.300 -0.030 0.000 1.018 16 D CA 0.698 54.679 54.000 -0.032 0.000 0.956 16 D CB 0.083 40.870 40.800 -0.022 0.000 1.141 16 D HN 0.128 nan 8.370 nan 0.000 0.478 17 K N 0.418 120.797 120.400 -0.035 0.000 2.418 17 K HA 0.182 4.502 4.320 0.000 0.000 0.195 17 K C 0.485 177.066 176.600 -0.031 0.000 1.035 17 K CA 0.240 56.509 56.287 -0.030 0.000 1.003 17 K CB 0.581 33.063 32.500 -0.029 0.000 0.793 17 K HN 0.116 nan 8.250 nan 0.000 0.494 18 I N 2.590 123.132 120.570 -0.047 0.000 2.257 18 I HA 0.072 4.242 4.170 0.000 0.000 0.290 18 I C -0.487 175.621 176.117 -0.015 0.000 1.137 18 I CA -0.694 60.585 61.300 -0.034 0.000 1.255 18 I CB 0.372 38.317 38.000 -0.092 0.000 1.485 18 I HN -0.235 nan 8.210 nan 0.000 0.534 19 V N 0.674 120.594 119.914 0.009 0.000 2.962 19 V HA 0.440 4.560 4.120 0.000 0.000 0.313 19 V C 0.045 176.159 176.094 0.033 0.000 1.099 19 V CA -1.140 61.167 62.300 0.013 0.000 0.971 19 V CB 1.847 33.671 31.823 0.002 0.000 1.028 19 V HN 0.565 nan 8.190 nan 0.000 0.430 20 E N 1.174 121.393 120.200 0.033 0.000 2.924 20 E HA 0.308 4.658 4.350 0.000 0.000 0.236 20 E C 0.908 177.525 176.600 0.029 0.000 1.028 20 E CA 1.510 57.933 56.400 0.038 0.000 0.952 20 E CB -0.509 29.207 29.700 0.028 0.000 0.918 20 E HN 1.361 nan 8.360 nan 0.000 0.536 21 G N 3.128 111.948 108.800 0.033 0.000 1.937 21 G HA2 -0.243 3.717 3.960 0.000 0.000 0.075 21 G HA3 -0.243 3.717 3.960 0.000 0.000 0.075 21 G C 0.345 175.259 174.900 0.023 0.000 2.264 21 G CA -0.227 44.886 45.100 0.022 0.000 1.288 21 G HN 0.721 nan 8.290 nan 0.000 0.396 22 T N 2.353 116.920 114.554 0.021 0.000 2.770 22 T HA 0.119 4.469 4.350 0.000 0.000 0.308 22 T C 0.956 175.672 174.700 0.028 0.000 1.027 22 T CA 0.970 63.081 62.100 0.019 0.000 1.144 22 T CB -0.389 68.487 68.868 0.013 0.000 1.087 22 T HN 0.681 nan 8.240 nan 0.000 0.484 23 L N 4.497 125.736 121.223 0.025 0.000 2.466 23 L HA 0.248 4.588 4.340 0.000 0.000 0.257 23 L C 1.379 178.291 176.870 0.070 0.000 1.189 23 L CA -0.916 53.950 54.840 0.044 0.000 0.813 23 L CB 0.075 42.155 42.059 0.035 0.000 1.118 23 L HN 0.769 nan 8.230 nan 0.000 0.471 24 Y N 1.695 121.969 120.300 -0.043 0.000 2.097 24 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 24 Y C 2.748 178.636 175.900 -0.019 0.000 1.152 24 Y CA 1.842 59.916 58.100 -0.044 0.000 1.136 24 Y CB -0.333 38.088 38.460 -0.064 0.000 0.975 24 Y HN 0.773 nan 8.280 nan 0.000 0.498 25 S N -0.034 115.686 115.700 0.033 0.000 2.512 25 S HA -0.215 4.255 4.470 0.000 0.000 0.253 25 S C 1.338 175.894 174.600 -0.074 0.000 0.984 25 S CA 1.382 59.562 58.200 -0.034 0.000 0.962 25 S CB -0.625 62.588 63.200 0.021 0.000 0.747 25 S HN 0.572 nan 8.310 nan 0.000 0.525 26 N N 1.066 119.718 118.700 -0.080 0.000 2.353 26 N HA 0.093 4.833 4.740 0.000 0.000 0.185 26 N C 1.113 176.564 175.510 -0.098 0.000 1.098 26 N CA 1.125 54.137 53.050 -0.064 0.000 0.872 26 N CB 0.959 39.425 38.487 -0.035 0.000 0.970 26 N HN 0.660 nan 8.380 nan 0.000 0.467 27 V N -2.638 117.163 119.914 -0.189 0.000 3.329 27 V HA 0.207 4.327 4.120 0.000 0.000 0.317 27 V C 1.818 177.713 176.094 -0.332 0.000 1.495 27 V CA 0.210 62.381 62.300 -0.215 0.000 1.105 27 V CB 0.022 31.732 31.823 -0.187 0.000 0.985 27 V HN 0.052 nan 8.190 nan 0.000 0.475 28 S N 1.110 116.576 115.700 -0.390 0.000 2.353 28 S HA -0.281 4.189 4.470 0.000 0.000 0.222 28 S C 1.467 175.968 174.600 -0.164 0.000 1.035 28 S CA 2.056 60.034 58.200 -0.369 0.000 1.025 28 S CB -0.785 62.293 63.200 -0.203 0.000 0.902 28 S HN 0.621 nan 8.310 nan 0.000 0.440 29 D N 1.028 121.371 120.400 -0.096 0.000 2.309 29 D HA 0.010 4.650 4.640 0.000 0.000 0.212 29 D C 1.735 178.013 176.300 -0.037 0.000 0.968 29 D CA 0.720 54.699 54.000 -0.035 0.000 0.882 29 D CB -0.184 40.617 40.800 0.003 0.000 0.918 29 D HN 0.386 nan 8.370 nan 0.000 0.503 30 L N 0.560 121.740 121.223 -0.071 0.000 2.185 30 L HA -0.030 4.310 4.340 0.000 0.000 0.198 30 L C 1.998 178.827 176.870 -0.069 0.000 1.079 30 L CA 0.764 55.561 54.840 -0.072 0.000 0.780 30 L CB -0.485 41.533 42.059 -0.068 0.000 0.955 30 L HN -0.208 nan 8.230 nan 0.000 0.462 31 I N 0.229 120.750 120.570 -0.081 0.000 2.093 31 I HA -0.380 3.790 4.170 0.000 0.000 0.239 31 I C 2.543 178.709 176.117 0.082 0.000 1.026 31 I CA 1.456 62.767 61.300 0.018 0.000 1.295 31 I CB -1.834 36.177 38.000 0.019 0.000 1.007 31 I HN 0.434 nan 8.210 nan 0.000 0.401 32 Q N 0.339 120.157 119.800 0.030 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.158 178.151 176.000 -0.011 0.000 1.031 32 Q CA 2.742 58.558 55.803 0.022 0.000 0.886 32 Q CB -0.980 27.759 28.738 0.002 0.000 0.982 32 Q HN 0.644 nan 8.270 nan 0.000 0.417 33 Q N 0.144 119.903 119.800 -0.068 0.000 2.124 33 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 33 Q C 1.794 177.717 176.000 -0.128 0.000 1.015 33 Q CA 2.398 58.107 55.803 -0.157 0.000 0.890 33 Q CB -0.894 27.629 28.738 -0.358 0.000 0.966 33 Q HN 0.352 nan 8.270 nan 0.000 0.412 34 F N 1.118 120.938 119.950 -0.218 0.000 2.000 34 F HA -0.311 4.216 4.527 -0.000 0.000 0.296 34 F C 1.909 177.624 175.800 -0.140 0.000 1.159 34 F CA 2.423 60.307 58.000 -0.193 0.000 1.183 34 F CB -1.036 37.865 39.000 -0.166 0.000 0.959 34 F HN 0.251 nan 8.300 nan 0.000 0.490 35 N N 0.412 119.003 118.700 -0.181 0.000 2.058 35 N HA -0.375 4.365 4.740 0.000 0.000 0.200 35 N C 1.856 177.212 175.510 -0.257 0.000 1.033 35 N CA 2.096 55.004 53.050 -0.237 0.000 0.880 35 N CB -1.090 37.382 38.487 -0.026 0.000 1.069 35 N HN 0.452 nan 8.380 nan 0.000 0.461 36 Q N 1.122 120.826 119.800 -0.160 0.000 2.188 36 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 36 Q C 2.016 177.907 176.000 -0.181 0.000 1.018 36 Q CA 2.256 57.977 55.803 -0.137 0.000 0.910 36 Q CB -0.556 28.117 28.738 -0.108 0.000 0.979 36 Q HN 0.545 nan 8.270 nan 0.000 0.413 37 M N -0.554 118.891 119.600 -0.259 0.000 2.200 37 M HA -0.191 4.289 4.480 0.000 0.000 0.261 37 M C 1.980 178.131 176.300 -0.249 0.000 1.074 37 M CA 2.394 57.540 55.300 -0.258 0.000 1.098 37 M CB -0.363 32.037 32.600 -0.332 0.000 1.268 37 M HN 0.424 nan 8.290 nan 0.000 0.432 38 I N 0.736 121.096 120.570 -0.351 0.000 2.178 38 I HA -0.449 3.721 4.170 0.000 0.000 0.243 38 I C 2.349 178.406 176.117 -0.101 0.000 1.019 38 I CA 2.163 63.343 61.300 -0.201 0.000 1.294 38 I CB -1.110 36.750 38.000 -0.235 0.000 0.996 38 I HN 0.484 nan 8.210 nan 0.000 0.415 39 I N 0.469 120.968 120.570 -0.119 0.000 2.052 39 I HA -0.335 3.835 4.170 0.000 0.000 0.235 39 I C 2.674 178.717 176.117 -0.123 0.000 1.046 39 I CA 2.325 63.573 61.300 -0.087 0.000 1.308 39 I CB -1.020 36.929 38.000 -0.085 0.000 1.031 39 I HN 0.290 nan 8.210 nan 0.000 0.395 40 T N 1.140 115.590 114.554 -0.173 0.000 2.714 40 T HA -0.242 4.108 4.350 0.000 0.000 0.268 40 T C 1.766 176.262 174.700 -0.340 0.000 1.036 40 T CA 1.566 63.508 62.100 -0.264 0.000 1.148 40 T CB -0.176 68.520 68.868 -0.286 0.000 0.856 40 T HN 0.177 nan 8.240 nan 0.000 0.462 41 M N 1.017 120.444 119.600 -0.288 0.000 2.111 41 M HA 0.077 4.557 4.480 0.000 0.000 0.257 41 M C 1.009 177.164 176.300 -0.241 0.000 1.096 41 M CA 0.609 55.682 55.300 -0.379 0.000 1.117 41 M CB -1.582 30.740 32.600 -0.463 0.000 1.265 41 M HN 0.174 nan 8.290 nan 0.000 0.427 42 N N 1.203 119.875 118.700 -0.046 0.000 1.576 42 N HA -0.168 4.572 4.740 0.000 0.000 0.365 42 N C 1.046 176.606 175.510 0.082 0.000 1.235 42 N CA 1.393 54.520 53.050 0.129 0.000 0.770 42 N CB 0.084 38.648 38.487 0.128 0.000 0.985 42 N HN 0.714 nan 8.380 nan 0.000 0.528 43 G N 2.671 111.569 108.800 0.163 0.000 2.399 43 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 43 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 43 G C 0.092 175.081 174.900 0.148 0.000 1.096 43 G CA -0.286 44.893 45.100 0.130 0.000 0.650 43 G HN 0.635 nan 8.290 nan 0.000 0.512 44 N N 2.529 121.308 118.700 0.132 0.000 2.475 44 N HA 0.302 5.042 4.740 0.000 0.000 0.267 44 N C -0.063 175.682 175.510 0.392 0.000 1.169 44 N CA 0.381 53.567 53.050 0.227 0.000 0.947 44 N CB 0.789 39.450 38.487 0.290 0.000 1.061 44 N HN 0.625 nan 8.380 nan 0.000 0.466 45 E N 1.366 121.762 120.200 0.327 0.000 2.343 45 E HA 0.350 4.700 4.350 0.000 0.000 0.269 45 E C -0.745 176.113 176.600 0.430 0.000 1.047 45 E CA -0.014 56.615 56.400 0.381 0.000 0.874 45 E CB 0.864 30.684 29.700 0.201 0.000 1.033 45 E HN 0.329 nan 8.360 nan 0.000 0.409 46 F N 0.591 120.700 119.950 0.265 0.000 2.629 46 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 46 F C -0.266 175.732 175.800 0.330 0.000 1.081 46 F CA -0.698 57.496 58.000 0.324 0.000 0.954 46 F CB 2.163 41.456 39.000 0.487 0.000 1.337 46 F HN 0.292 nan 8.300 nan 0.000 0.474 47 Q N 0.945 121.006 119.800 0.436 0.000 2.320 47 Q HA 0.614 4.954 4.340 0.000 0.000 0.272 47 Q C -1.804 174.367 176.000 0.285 0.000 1.023 47 Q CA -0.676 55.305 55.803 0.296 0.000 0.855 47 Q CB 2.528 31.343 28.738 0.129 0.000 1.367 47 Q HN 0.819 nan 8.270 nan 0.000 0.406 48 T N 0.000 114.718 114.554 0.274 0.000 2.952 48 T HA 0.891 5.241 4.350 0.000 0.000 0.305 48 T C 0.049 174.811 174.700 0.103 0.000 1.064 48 T CA 0.167 62.380 62.100 0.189 0.000 1.008 48 T CB 1.576 70.587 68.868 0.237 0.000 1.078 48 T HN 1.220 nan 8.240 nan 0.000 0.459 49 G N 0.461 109.286 108.800 0.041 0.000 2.331 49 G HA2 0.474 4.434 3.960 0.000 0.000 0.479 49 G HA3 0.474 4.434 3.960 0.000 0.000 0.479 49 G C 0.179 175.084 174.900 0.008 0.000 1.262 49 G CA 0.284 45.388 45.100 0.006 0.000 1.029 49 G HN 2.560 nan 8.290 nan 0.000 0.487 50 G N -1.142 107.661 108.800 0.005 0.000 2.526 50 G HA2 0.364 4.324 3.960 0.000 0.000 0.225 50 G HA3 0.364 4.324 3.960 0.000 0.000 0.225 50 G C -0.156 174.752 174.900 0.014 0.000 1.120 50 G CA 0.511 45.618 45.100 0.011 0.000 0.904 50 G HN 2.235 nan 8.290 nan 0.000 0.498 51 I N -0.447 120.133 120.570 0.017 0.000 2.758 51 I HA 0.458 4.628 4.170 0.000 0.000 0.283 51 I C 0.911 177.056 176.117 0.045 0.000 1.566 51 I CA 0.474 61.791 61.300 0.029 0.000 1.084 51 I CB 0.778 38.794 38.000 0.026 0.000 1.469 51 I HN 1.950 nan 8.210 nan 0.000 0.422 52 G N 6.792 115.625 108.800 0.055 0.000 2.634 52 G HA2 -0.354 3.606 3.960 0.000 0.000 0.318 52 G HA3 -0.354 3.606 3.960 0.000 0.000 0.318 52 G C 0.220 175.172 174.900 0.087 0.000 1.207 52 G CA 0.788 45.932 45.100 0.074 0.000 0.987 52 G HN 0.723 nan 8.290 nan 0.000 0.547 53 N N 0.837 119.621 118.700 0.140 0.000 2.546 53 N HA 0.378 5.118 4.740 0.000 0.000 0.286 53 N C -0.540 175.105 175.510 0.227 0.000 1.259 53 N CA -0.016 53.140 53.050 0.177 0.000 0.939 53 N CB 0.799 39.404 38.487 0.196 0.000 1.243 53 N HN 0.421 nan 8.380 nan 0.000 0.511 54 L N 1.558 122.827 121.223 0.077 0.000 2.295 54 L HA 0.543 4.883 4.340 0.000 0.000 0.281 54 L C -2.446 174.405 176.870 -0.031 0.000 1.018 54 L CA -1.888 52.909 54.840 -0.073 0.000 0.841 54 L CB 1.055 43.008 42.059 -0.177 0.000 1.218 54 L HN -0.085 nan 8.230 nan 0.000 0.424 55 P HA 0.099 nan 4.420 nan 0.000 0.269 55 P C -0.764 176.535 177.300 -0.001 0.000 1.211 55 P CA 0.397 63.501 63.100 0.007 0.000 0.781 55 P CB 0.395 32.108 31.700 0.023 0.000 0.877 56 I N 1.915 122.481 120.570 -0.006 0.000 2.442 56 I HA 0.301 4.471 4.170 0.000 0.000 0.279 56 I C 0.499 176.581 176.117 -0.058 0.000 1.081 56 I CA -0.389 60.907 61.300 -0.007 0.000 1.197 56 I CB 0.382 38.379 38.000 -0.005 0.000 1.394 56 I HN 0.126 nan 8.210 nan 0.000 0.488 57 R N 3.532 123.981 120.500 -0.085 0.000 2.368 57 R HA 0.433 4.773 4.340 0.000 0.000 0.302 57 R C -0.595 175.364 176.300 -0.569 0.000 1.002 57 R CA -0.705 55.177 56.100 -0.363 0.000 0.929 57 R CB 1.154 31.144 30.300 -0.517 0.000 1.073 57 R HN 0.385 nan 8.270 nan 0.000 0.464 58 N N 1.223 119.552 118.700 -0.617 0.000 2.456 58 N HA 0.369 5.109 4.740 0.000 0.000 0.296 58 N C -1.537 173.586 175.510 -0.645 0.000 1.102 58 N CA -0.347 52.451 53.050 -0.420 0.000 0.924 58 N CB 0.906 39.316 38.487 -0.128 0.000 1.186 58 N HN 0.337 nan 8.380 nan 0.000 0.492 59 W N 0.798 122.238 121.300 0.234 0.000 2.554 59 W HA 0.486 5.146 4.660 -0.000 0.000 0.324 59 W C -0.344 176.353 176.519 0.295 0.000 1.018 59 W CA -0.666 56.790 57.345 0.185 0.000 1.243 59 W CB 0.773 30.254 29.460 0.035 0.000 1.345 59 W HN 0.166 nan 8.180 nan 0.000 0.441 60 N N 2.068 121.006 118.700 0.396 0.000 2.370 60 N HA 0.543 5.283 4.740 0.000 0.000 0.303 60 N C -1.493 174.209 175.510 0.320 0.000 1.103 60 N CA -0.493 52.794 53.050 0.395 0.000 0.848 60 N CB 1.666 40.289 38.487 0.225 0.000 1.235 60 N HN 0.124 nan 8.380 nan 0.000 0.496 61 F N 0.061 120.131 119.950 0.200 0.000 2.522 61 F HA 0.399 4.926 4.527 -0.000 0.000 0.324 61 F C 0.486 176.440 175.800 0.258 0.000 1.077 61 F CA -0.733 57.427 58.000 0.267 0.000 0.944 61 F CB 1.514 40.575 39.000 0.102 0.000 1.175 61 F HN 0.230 nan 8.300 nan 0.000 0.468 62 D N 2.561 123.288 120.400 0.544 0.000 2.926 62 D HA 0.119 4.759 4.640 0.000 0.000 0.234 62 D C -1.755 174.582 176.300 0.063 0.000 1.434 62 D CA 0.129 54.265 54.000 0.226 0.000 0.951 62 D CB 0.145 40.967 40.800 0.037 0.000 1.500 62 D HN 0.154 nan 8.370 nan 0.000 0.558 63 F N 0.137 120.131 119.950 0.073 0.000 2.561 63 F HA 0.691 5.218 4.527 0.000 0.000 0.321 63 F C 1.206 177.026 175.800 0.035 0.000 1.065 63 F CA -0.553 57.478 58.000 0.051 0.000 0.934 63 F CB 1.933 40.990 39.000 0.096 0.000 1.215 63 F HN 0.038 nan 8.300 nan 0.000 0.471 64 G N 1.248 110.144 108.800 0.160 0.000 2.488 64 G HA2 0.632 4.592 3.960 0.000 0.000 0.318 64 G HA3 0.632 4.592 3.960 0.000 0.000 0.318 64 G C -0.203 174.768 174.900 0.118 0.000 1.188 64 G CA -0.780 44.380 45.100 0.100 0.000 0.944 64 G HN 0.566 nan 8.290 nan 0.000 0.495 65 L N -1.343 119.932 121.223 0.086 0.000 2.895 65 L HA 0.462 4.802 4.340 0.000 0.000 0.168 65 L C 0.151 177.101 176.870 0.133 0.000 1.252 65 L CA -0.581 54.317 54.840 0.096 0.000 1.305 65 L CB 0.053 42.154 42.059 0.070 0.000 2.208 65 L HN 0.194 nan 8.230 nan 0.000 0.503 66 L N 0.290 121.611 121.223 0.163 0.000 2.488 66 L HA 0.282 4.622 4.340 0.000 0.000 0.250 66 L C 0.749 177.735 176.870 0.194 0.000 1.280 66 L CA -0.189 54.783 54.840 0.219 0.000 0.929 66 L CB 1.065 43.304 42.059 0.300 0.000 1.200 66 L HN 0.733 nan 8.230 nan 0.000 0.495 67 G N -0.103 108.769 108.800 0.121 0.000 2.683 67 G HA2 -0.076 3.884 3.960 0.000 0.000 0.213 67 G HA3 -0.076 3.884 3.960 0.000 0.000 0.213 67 G C 0.736 175.631 174.900 -0.008 0.000 1.142 67 G CA 0.089 45.220 45.100 0.051 0.000 0.793 67 G HN 0.419 nan 8.290 nan 0.000 0.534 68 T N 2.315 116.893 114.554 0.039 0.000 2.758 68 T HA 0.186 4.536 4.350 0.000 0.000 0.249 68 T C 0.154 174.692 174.700 -0.270 0.000 1.011 68 T CA 0.466 62.533 62.100 -0.055 0.000 1.301 68 T CB -0.065 68.841 68.868 0.063 0.000 0.992 68 T HN -0.023 nan 8.240 nan 0.000 0.549 69 T N 5.986 120.360 114.554 -0.299 0.000 2.891 69 T HA 0.434 4.784 4.350 0.000 0.000 0.315 69 T C 0.088 174.556 174.700 -0.388 0.000 1.054 69 T CA -0.436 61.367 62.100 -0.496 0.000 0.958 69 T CB -0.150 68.468 68.868 -0.418 0.000 1.008 69 T HN 0.401 nan 8.240 nan 0.000 0.521 70 L N 3.825 124.794 121.223 -0.424 0.000 2.385 70 L HA 0.392 4.732 4.340 0.000 0.000 0.273 70 L C 1.049 177.791 176.870 -0.213 0.000 0.990 70 L CA -0.949 53.732 54.840 -0.264 0.000 0.821 70 L CB 1.886 43.810 42.059 -0.225 0.000 1.279 70 L HN 0.357 nan 8.230 nan 0.000 0.412 71 L N 3.107 124.254 121.223 -0.126 0.000 1.987 71 L HA -0.221 4.119 4.340 0.000 0.000 0.230 71 L C 0.593 177.450 176.870 -0.021 0.000 1.089 71 L CA 2.093 56.902 54.840 -0.052 0.000 0.802 71 L CB -0.367 41.672 42.059 -0.034 0.000 0.905 71 L HN 0.678 nan 8.230 nan 0.000 0.441 72 N N -0.980 117.698 118.700 -0.035 0.000 2.473 72 N HA 0.396 5.136 4.740 0.000 0.000 0.291 72 N C -1.124 174.363 175.510 -0.039 0.000 1.083 72 N CA -0.389 52.651 53.050 -0.017 0.000 0.951 72 N CB 0.805 39.286 38.487 -0.009 0.000 1.164 72 N HN 0.083 nan 8.380 nan 0.000 0.480 73 L N 2.315 123.534 121.223 -0.006 0.000 2.456 73 L HA 0.108 4.448 4.340 0.000 0.000 0.277 73 L C 0.388 177.284 176.870 0.043 0.000 1.124 73 L CA -0.333 54.514 54.840 0.012 0.000 0.880 73 L CB -0.414 41.712 42.059 0.111 0.000 1.192 73 L HN 0.602 nan 8.230 nan 0.000 0.463 74 D N 3.296 123.716 120.400 0.034 0.000 2.302 74 D HA 0.157 4.797 4.640 0.000 0.000 0.248 74 D C 0.961 177.318 176.300 0.096 0.000 1.094 74 D CA -0.079 53.950 54.000 0.049 0.000 0.897 74 D CB 1.901 42.716 40.800 0.025 0.000 1.200 74 D HN 0.471 nan 8.370 nan 0.000 0.429 75 A N 3.952 126.810 122.820 0.064 0.000 1.923 75 A HA -0.420 3.900 4.320 0.000 0.000 0.222 75 A C 1.974 179.601 177.584 0.071 0.000 1.258 75 A CA 2.656 54.728 52.037 0.058 0.000 0.670 75 A CB -1.389 17.631 19.000 0.034 0.000 0.834 75 A HN 0.822 nan 8.150 nan 0.000 0.470 76 N N -1.925 116.817 118.700 0.070 0.000 2.184 76 N HA -0.247 4.493 4.740 0.000 0.000 0.190 76 N C 1.490 177.065 175.510 0.109 0.000 1.011 76 N CA 2.158 55.250 53.050 0.070 0.000 0.867 76 N CB -0.442 38.083 38.487 0.063 0.000 0.993 76 N HN 0.603 nan 8.380 nan 0.000 0.433 77 Y N 0.228 120.527 120.300 -0.000 0.000 2.200 77 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 77 Y C 2.052 177.951 175.900 -0.002 0.000 1.137 77 Y CA 1.219 59.320 58.100 0.002 0.000 1.163 77 Y CB -0.538 37.926 38.460 0.007 0.000 0.988 77 Y HN -0.045 nan 8.280 nan 0.000 0.518 78 V N 0.464 120.386 119.914 0.013 0.000 2.214 78 V HA -0.319 3.801 4.120 0.000 0.000 0.244 78 V C 2.384 178.412 176.094 -0.110 0.000 1.045 78 V CA 2.257 64.508 62.300 -0.082 0.000 0.993 78 V CB -0.881 30.939 31.823 -0.007 0.000 0.633 78 V HN 0.282 nan 8.190 nan 0.000 0.449 79 E N 0.839 121.011 120.200 -0.047 0.000 2.164 79 E HA -0.281 4.069 4.350 0.000 0.000 0.206 79 E C 2.301 178.871 176.600 -0.050 0.000 1.032 79 E CA 2.416 58.794 56.400 -0.036 0.000 0.832 79 E CB -0.817 28.877 29.700 -0.010 0.000 0.742 79 E HN 0.870 nan 8.360 nan 0.000 0.460 80 T N -2.228 112.285 114.554 -0.069 0.000 3.113 80 T HA 0.206 4.556 4.350 0.000 0.000 0.263 80 T C 1.653 176.291 174.700 -0.102 0.000 1.143 80 T CA 0.972 63.033 62.100 -0.066 0.000 1.090 80 T CB 0.192 69.029 68.868 -0.052 0.000 0.922 80 T HN 0.178 nan 8.240 nan 0.000 0.521 81 A N 1.616 124.333 122.820 -0.171 0.000 1.938 81 A HA 0.365 4.685 4.320 0.000 0.000 0.207 81 A C 2.454 179.966 177.584 -0.119 0.000 1.292 81 A CA 0.097 52.012 52.037 -0.202 0.000 0.700 81 A CB -0.296 18.480 19.000 -0.372 0.000 0.947 81 A HN 0.331 nan 8.150 nan 0.000 0.476 82 R N 0.413 120.852 120.500 -0.102 0.000 2.117 82 R HA -0.170 4.170 4.340 0.000 0.000 0.243 82 R C 2.030 178.333 176.300 0.005 0.000 1.143 82 R CA 1.541 57.609 56.100 -0.052 0.000 0.968 82 R CB -0.320 29.957 30.300 -0.037 0.000 0.863 82 R HN 0.625 nan 8.270 nan 0.000 0.444 83 N N -0.044 118.667 118.700 0.017 0.000 2.381 83 N HA -0.109 4.631 4.740 0.000 0.000 0.182 83 N C 0.781 176.370 175.510 0.131 0.000 1.025 83 N CA 1.366 54.455 53.050 0.064 0.000 0.888 83 N CB 0.171 38.685 38.487 0.044 0.000 0.965 83 N HN 0.147 nan 8.380 nan 0.000 0.438 84 T N 0.380 115.008 114.554 0.123 0.000 3.051 84 T HA 0.232 4.582 4.350 0.000 0.000 0.255 84 T C 1.952 176.746 174.700 0.158 0.000 1.085 84 T CA -0.024 62.201 62.100 0.209 0.000 1.109 84 T CB 0.454 69.442 68.868 0.200 0.000 0.921 84 T HN 0.180 nan 8.240 nan 0.000 0.488 85 I N 1.220 121.830 120.570 0.067 0.000 2.333 85 I HA -0.061 4.109 4.170 0.000 0.000 0.246 85 I C 1.834 178.067 176.117 0.193 0.000 1.106 85 I CA 0.893 62.224 61.300 0.052 0.000 1.411 85 I CB -0.253 37.720 38.000 -0.044 0.000 1.082 85 I HN 0.060 nan 8.210 nan 0.000 0.420 86 D N 0.218 120.717 120.400 0.165 0.000 2.411 86 D HA -0.208 4.432 4.640 0.000 0.000 0.226 86 D C 1.531 177.987 176.300 0.261 0.000 0.988 86 D CA 1.161 55.266 54.000 0.175 0.000 0.938 86 D CB 0.029 40.911 40.800 0.136 0.000 0.883 86 D HN 0.407 nan 8.370 nan 0.000 0.525 87 Y N -0.731 119.675 120.300 0.178 0.000 2.479 87 Y HA 0.033 4.583 4.550 0.000 0.000 0.283 87 Y C 1.569 177.472 175.900 0.005 0.000 1.109 87 Y CA 0.388 58.549 58.100 0.101 0.000 1.239 87 Y CB -0.069 38.416 38.460 0.042 0.000 1.108 87 Y HN -0.210 nan 8.280 nan 0.000 0.548 88 F N -1.052 118.880 119.950 -0.030 0.000 2.234 88 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 88 F C 2.197 177.988 175.800 -0.015 0.000 1.089 88 F CA 1.036 59.007 58.000 -0.049 0.000 1.343 88 F CB -0.994 38.008 39.000 0.003 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.189 120.205 119.914 0.170 0.000 2.222 89 V HA -0.332 3.788 4.120 0.000 0.000 0.240 89 V C 2.051 178.139 176.094 -0.011 0.000 1.040 89 V CA 2.233 64.575 62.300 0.071 0.000 0.988 89 V CB -0.919 30.947 31.823 0.070 0.000 0.633 89 V HN 0.174 nan 8.190 nan 0.000 0.452 90 D N -0.928 119.476 120.400 0.006 0.000 2.369 90 D HA -0.227 4.413 4.640 0.000 0.000 0.213 90 D C 1.545 177.722 176.300 -0.204 0.000 0.982 90 D CA 1.107 55.099 54.000 -0.014 0.000 0.931 90 D CB -0.114 40.747 40.800 0.102 0.000 0.889 90 D HN 0.435 nan 8.370 nan 0.000 0.487 91 F N -0.105 119.497 119.950 -0.580 0.000 2.135 91 F HA -0.016 4.511 4.527 0.000 0.000 0.280 91 F C 2.227 177.638 175.800 -0.647 0.000 1.109 91 F CA 0.754 58.109 58.000 -1.074 0.000 1.163 91 F CB -0.824 37.485 39.000 -1.151 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.182 120.773 119.914 -0.539 0.000 2.311 92 V HA -0.408 3.712 4.120 0.000 0.000 0.256 92 V C 2.164 178.020 176.094 -0.397 0.000 1.077 92 V CA 2.379 64.391 62.300 -0.480 0.000 1.067 92 V CB -1.093 30.639 31.823 -0.153 0.000 0.659 92 V HN 0.450 nan 8.190 nan 0.000 0.451 93 D N 0.519 120.759 120.400 -0.266 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 1.997 178.171 176.300 -0.210 0.000 0.995 93 D CA 1.749 55.651 54.000 -0.164 0.000 0.834 93 D CB -0.416 40.336 40.800 -0.080 0.000 0.967 93 D HN 0.386 nan 8.370 nan 0.000 0.446 94 N N -0.542 118.000 118.700 -0.262 0.000 2.513 94 N HA -0.108 4.632 4.740 0.000 0.000 0.187 94 N C 1.611 176.935 175.510 -0.311 0.000 1.056 94 N CA 0.429 53.353 53.050 -0.211 0.000 0.907 94 N CB 0.318 38.788 38.487 -0.028 0.000 0.954 94 N HN 0.190 nan 8.380 nan 0.000 0.445 95 V N -0.258 119.357 119.914 -0.498 0.000 2.436 95 V HA -0.111 4.010 4.120 0.000 0.000 0.240 95 V C 2.498 178.448 176.094 -0.240 0.000 1.040 95 V CA 0.693 62.721 62.300 -0.453 0.000 1.052 95 V CB -0.559 30.859 31.823 -0.674 0.000 0.707 95 V HN 0.280 nan 8.190 nan 0.000 0.469 96 C N 0.667 119.842 119.300 -0.208 0.000 2.386 96 C HA -0.266 4.194 4.460 0.000 0.000 0.279 96 C C 2.997 177.943 174.990 -0.073 0.000 1.208 96 C CA 1.845 60.798 59.018 -0.109 0.000 1.747 96 C CB -1.027 26.664 27.740 -0.081 0.000 2.046 96 C HN 0.526 nan 8.230 nan 0.000 0.453 97 M N 0.453 120.003 119.600 -0.083 0.000 2.116 97 M HA -0.247 4.233 4.480 0.000 0.000 0.255 97 M C 1.755 178.012 176.300 -0.071 0.000 1.075 97 M CA 2.377 57.636 55.300 -0.068 0.000 1.087 97 M CB -1.102 31.419 32.600 -0.132 0.000 1.340 97 M HN 0.450 nan 8.290 nan 0.000 0.402 98 D N 0.314 120.660 120.400 -0.092 0.000 2.144 98 D HA -0.198 4.442 4.640 0.000 0.000 0.199 98 D C 1.750 178.037 176.300 -0.021 0.000 0.984 98 D CA 1.291 55.256 54.000 -0.059 0.000 0.834 98 D CB 0.067 40.836 40.800 -0.053 0.000 0.955 98 D HN 0.330 nan 8.370 nan 0.000 0.465 99 E N -1.109 119.080 120.200 -0.018 0.000 2.463 99 E HA 0.166 4.516 4.350 0.000 0.000 0.193 99 E C 0.823 177.452 176.600 0.049 0.000 1.041 99 E CA 0.046 56.453 56.400 0.012 0.000 0.879 99 E CB -0.052 29.646 29.700 -0.003 0.000 0.997 99 E HN 0.280 nan 8.360 nan 0.000 0.478 100 M N 0.247 119.877 119.600 0.050 0.000 2.637 100 M HA 0.127 4.607 4.480 0.000 0.000 0.286 100 M C 0.461 176.832 176.300 0.117 0.000 1.246 100 M CA -0.046 55.309 55.300 0.093 0.000 0.978 100 M CB 0.961 33.607 32.600 0.076 0.000 1.417 100 M HN 0.183 nan 8.290 nan 0.000 0.487 101 V N -4.126 115.852 119.914 0.106 0.000 3.221 101 V HA 0.314 4.434 4.120 0.000 0.000 0.254 101 V C 0.517 176.680 176.094 0.114 0.000 1.586 101 V CA -0.472 61.900 62.300 0.121 0.000 1.074 101 V CB 0.031 31.907 31.823 0.090 0.000 0.912 101 V HN 0.224 nan 8.190 nan 0.000 0.426 102 R N 2.840 123.391 120.500 0.084 0.000 2.438 102 R HA 0.598 4.938 4.340 0.000 0.000 0.287 102 R C -0.333 176.005 176.300 0.063 0.000 1.077 102 R CA 0.108 56.245 56.100 0.061 0.000 1.034 102 R CB 0.696 31.019 30.300 0.038 0.000 0.993 102 R HN 0.721 nan 8.270 nan 0.000 0.459 103 E N 0.749 120.965 120.200 0.027 0.000 2.359 103 E HA 0.534 4.884 4.350 0.000 0.000 0.266 103 E C -1.081 175.491 176.600 -0.048 0.000 0.920 103 E CA -1.074 55.306 56.400 -0.033 0.000 0.788 103 E CB 2.255 31.897 29.700 -0.098 0.000 1.279 103 E HN 0.338 nan 8.360 nan 0.000 0.438 104 S N 0.063 115.715 115.700 -0.079 0.000 2.626 104 S HA 0.057 4.527 4.470 0.000 0.000 0.275 104 S C -0.079 174.475 174.600 -0.075 0.000 1.175 104 S CA -0.450 57.715 58.200 -0.058 0.000 0.982 104 S CB 1.501 64.685 63.200 -0.027 0.000 1.093 104 S HN 0.559 nan 8.310 nan 0.000 0.472 105 Q N 2.484 122.243 119.800 -0.068 0.000 2.137 105 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 105 Q C 1.622 177.593 176.000 -0.048 0.000 0.960 105 Q CA 0.688 56.450 55.803 -0.067 0.000 0.847 105 Q CB -0.053 28.650 28.738 -0.058 0.000 0.915 105 Q HN 0.731 nan 8.270 nan 0.000 0.448 106 R N 1.266 121.744 120.500 -0.036 0.000 2.395 106 R HA -0.025 4.315 4.340 0.000 0.000 0.203 106 R C -0.409 175.876 176.300 -0.024 0.000 1.076 106 R CA 0.324 56.408 56.100 -0.027 0.000 1.059 106 R CB -1.048 29.241 30.300 -0.019 0.000 0.860 106 R HN 0.117 nan 8.270 nan 0.000 0.476 107 N N -1.898 116.784 118.700 -0.031 0.000 4.301 107 N HA -0.061 4.679 4.740 0.000 0.000 0.259 107 N C 0.021 175.523 175.510 -0.014 0.000 2.212 107 N CA 0.744 53.779 53.050 -0.025 0.000 2.736 107 N CB -0.800 37.678 38.487 -0.014 0.000 0.365 107 N HN 0.181 nan 8.380 nan 0.000 0.550 108 G N 1.639 110.428 108.800 -0.018 0.000 2.921 108 G HA2 0.051 4.011 3.960 0.000 0.000 0.213 108 G HA3 0.051 4.011 3.960 0.000 0.000 0.213 108 G C 1.018 175.955 174.900 0.061 0.000 1.143 108 G CA 0.158 45.260 45.100 0.003 0.000 0.764 108 G HN 0.620 nan 8.290 nan 0.000 0.542 109 I N 1.588 122.194 120.570 0.061 0.000 3.443 109 I HA 0.513 4.683 4.170 0.000 0.000 0.312 109 I C 0.551 176.785 176.117 0.196 0.000 1.155 109 I CA -0.721 60.651 61.300 0.121 0.000 1.210 109 I CB -1.070 36.941 38.000 0.019 0.000 0.999 109 I HN 0.121 nan 8.210 nan 0.000 0.537 110 A N 1.278 124.193 122.820 0.158 0.000 2.593 110 A HA 0.823 5.143 4.320 0.000 0.000 0.290 110 A C -2.890 174.752 177.584 0.096 0.000 1.126 110 A CA -1.382 50.740 52.037 0.143 0.000 0.695 110 A CB 0.567 19.620 19.000 0.088 0.000 1.290 110 A HN 0.104 nan 8.150 nan 0.000 0.414 111 P HA 0.198 nan 4.420 nan 0.000 0.268 111 P C -0.136 177.173 177.300 0.016 0.000 1.205 111 P CA 0.237 63.351 63.100 0.023 0.000 0.771 111 P CB 0.704 32.401 31.700 -0.004 0.000 0.858 112 Q N 0.465 120.272 119.800 0.010 0.000 2.620 112 Q HA 0.071 4.411 4.340 0.000 0.000 0.232 112 Q C 0.636 176.633 176.000 -0.005 0.000 0.836 112 Q CA 0.518 56.325 55.803 0.007 0.000 0.938 112 Q CB -0.726 28.023 28.738 0.017 0.000 1.242 112 Q HN 0.603 nan 8.270 nan 0.000 0.624 113 S N 1.943 117.639 115.700 -0.006 0.000 2.563 113 S HA 0.007 4.477 4.470 0.000 0.000 0.284 113 S C 0.497 175.081 174.600 -0.027 0.000 1.331 113 S CA -0.138 58.056 58.200 -0.011 0.000 1.047 113 S CB 0.620 63.814 63.200 -0.009 0.000 0.859 113 S HN 0.039 nan 8.310 nan 0.000 0.514 114 D N 1.809 122.194 120.400 -0.025 0.000 2.378 114 D HA 0.002 4.642 4.640 0.000 0.000 0.222 114 D C 1.599 177.851 176.300 -0.079 0.000 0.980 114 D CA 0.868 54.838 54.000 -0.051 0.000 0.907 114 D CB -0.197 40.581 40.800 -0.036 0.000 0.899 114 D HN 0.563 nan 8.370 nan 0.000 0.527 115 S N 0.131 115.814 115.700 -0.028 0.000 2.371 115 S HA -0.016 4.454 4.470 0.000 0.000 0.219 115 S C 1.725 176.320 174.600 -0.009 0.000 1.040 115 S CA 0.011 58.225 58.200 0.023 0.000 0.958 115 S CB 0.057 63.307 63.200 0.083 0.000 0.860 115 S HN 0.139 nan 8.310 nan 0.000 0.487 116 L N 2.028 123.232 121.223 -0.032 0.000 2.095 116 L HA 0.226 4.566 4.340 0.000 0.000 0.204 116 L C 2.173 178.983 176.870 -0.099 0.000 1.080 116 L CA 1.472 56.278 54.840 -0.057 0.000 0.759 116 L CB -0.510 41.521 42.059 -0.047 0.000 0.914 116 L HN 0.072 nan 8.230 nan 0.000 0.439 117 R N -0.476 119.971 120.500 -0.088 0.000 2.185 117 R HA -0.235 4.105 4.340 0.000 0.000 0.247 117 R C 2.126 178.334 176.300 -0.153 0.000 1.159 117 R CA 1.697 57.741 56.100 -0.093 0.000 0.988 117 R CB -0.121 30.138 30.300 -0.069 0.000 0.871 117 R HN 0.336 nan 8.270 nan 0.000 0.458 118 K N 0.053 120.320 120.400 -0.222 0.000 2.361 118 K HA 0.037 4.357 4.320 0.000 0.000 0.196 118 K C 1.692 177.925 176.600 -0.613 0.000 1.039 118 K CA 0.243 56.316 56.287 -0.357 0.000 1.001 118 K CB 0.310 32.562 32.500 -0.414 0.000 0.795 118 K HN 0.132 nan 8.250 nan 0.000 0.495 119 L N 0.385 121.345 121.223 -0.439 0.000 2.131 119 L HA -0.079 4.261 4.340 0.000 0.000 0.206 119 L C 2.228 178.902 176.870 -0.326 0.000 1.087 119 L CA 1.062 55.618 54.840 -0.475 0.000 0.767 119 L CB -0.468 41.494 42.059 -0.161 0.000 0.917 119 L HN 0.176 nan 8.230 nan 0.000 0.441 120 S N 0.291 115.876 115.700 -0.191 0.000 2.537 120 S HA -0.026 4.444 4.470 0.000 0.000 0.240 120 S C 1.335 175.891 174.600 -0.073 0.000 0.981 120 S CA 0.192 58.339 58.200 -0.088 0.000 0.948 120 S CB -1.248 61.923 63.200 -0.049 0.000 0.759 120 S HN 0.342 nan 8.310 nan 0.000 0.531 121 G N 1.111 109.809 108.800 -0.169 0.000 2.670 121 G HA2 0.263 4.223 3.960 0.000 0.000 0.233 121 G HA3 0.263 4.223 3.960 0.000 0.000 0.233 121 G C 0.564 175.522 174.900 0.096 0.000 1.251 121 G CA -0.089 44.976 45.100 -0.058 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.669 121.970 121.223 0.131 0.000 2.072 122 L HA 0.035 4.375 4.340 0.000 0.000 0.205 122 L C 2.917 179.901 176.870 0.190 0.000 1.079 122 L CA 2.170 57.092 54.840 0.137 0.000 0.752 122 L CB -0.410 41.704 42.059 0.091 0.000 0.906 122 L HN 0.778 nan 8.230 nan 0.000 0.436 123 K N -1.754 118.787 120.400 0.235 0.000 2.520 123 K HA -0.172 4.148 4.320 0.000 0.000 0.197 123 K C 1.356 177.996 176.600 0.067 0.000 1.043 123 K CA 1.546 57.913 56.287 0.133 0.000 0.944 123 K CB -0.517 32.024 32.500 0.067 0.000 0.770 123 K HN 0.264 nan 8.250 nan 0.000 0.480 124 F N 1.271 121.230 119.950 0.016 0.000 2.678 124 F HA 0.225 4.752 4.527 0.000 0.000 0.291 124 F C 1.975 177.785 175.800 0.017 0.000 1.123 124 F CA -0.171 57.837 58.000 0.015 0.000 1.395 124 F CB -0.033 38.984 39.000 0.029 0.000 1.121 124 F HN -0.159 nan 8.300 nan 0.000 0.592 125 K N 1.272 121.802 120.400 0.217 0.000 2.366 125 K HA -0.127 4.193 4.320 0.000 0.000 0.202 125 K C 0.891 177.548 176.600 0.095 0.000 1.045 125 K CA 0.771 57.140 56.287 0.136 0.000 0.934 125 K CB -0.283 32.282 32.500 0.109 0.000 0.746 125 K HN 0.077 nan 8.250 nan 0.000 0.470 126 R N 0.271 120.810 120.500 0.065 0.000 4.739 126 R HA 0.067 4.407 4.340 0.000 0.000 0.203 126 R C 0.374 176.685 176.300 0.019 0.000 2.125 126 R CA 0.275 56.392 56.100 0.027 0.000 1.743 126 R CB -0.226 30.067 30.300 -0.012 0.000 1.271 126 R HN 0.312 nan 8.270 nan 0.000 0.746 127 I N -2.599 118.002 120.570 0.052 0.000 4.881 127 I HA -0.041 4.129 4.170 0.000 0.000 0.319 127 I C 0.537 176.711 176.117 0.095 0.000 1.205 127 I CA -0.524 60.801 61.300 0.042 0.000 1.368 127 I CB -0.045 37.983 38.000 0.046 0.000 1.484 127 I HN 0.135 nan 8.210 nan 0.000 0.486 128 N N 2.954 121.740 118.700 0.144 0.000 2.139 128 N HA -0.035 4.705 4.740 0.000 0.000 0.251 128 N C -0.733 174.981 175.510 0.340 0.000 1.227 128 N CA 1.387 54.570 53.050 0.223 0.000 0.839 128 N CB 0.432 39.027 38.487 0.179 0.000 1.081 128 N HN 0.219 nan 8.380 nan 0.000 0.460 129 F N -0.176 119.841 119.950 0.112 0.000 2.919 129 F HA 0.129 4.656 4.527 0.000 0.000 0.330 129 F C -1.114 174.770 175.800 0.139 0.000 1.136 129 F CA -1.095 56.961 58.000 0.095 0.000 0.901 129 F CB 0.077 39.107 39.000 0.050 0.000 1.321 129 F HN 0.482 nan 8.300 nan 0.000 0.449 130 D N 2.867 122.832 120.400 -0.725 0.000 3.060 130 D HA -0.269 4.371 4.640 0.000 0.000 0.209 130 D C -0.438 175.780 176.300 -0.138 0.000 1.232 130 D CA 1.260 54.863 54.000 -0.661 0.000 0.841 130 D CB -0.636 39.427 40.800 -1.229 0.000 0.863 130 D HN 0.712 nan 8.370 nan 0.000 0.389 131 N N 0.664 119.381 118.700 0.028 0.000 3.324 131 N HA 0.078 4.818 4.740 0.000 0.000 0.302 131 N C 0.676 176.167 175.510 -0.033 0.000 1.360 131 N CA 0.041 53.131 53.050 0.067 0.000 1.190 131 N CB 0.407 38.851 38.487 -0.071 0.000 1.462 131 N HN 0.218 nan 8.380 nan 0.000 0.532 132 S N -1.406 114.310 115.700 0.027 0.000 2.572 132 S HA 0.037 4.507 4.470 0.000 0.000 0.228 132 S C 0.677 175.288 174.600 0.019 0.000 0.963 132 S CA -0.595 57.601 58.200 -0.007 0.000 0.939 132 S CB 0.454 63.642 63.200 -0.020 0.000 0.804 132 S HN 0.116 nan 8.310 nan 0.000 0.480 133 S N 2.039 117.775 115.700 0.060 0.000 2.485 133 S HA 0.209 4.679 4.470 0.000 0.000 0.312 133 S C 1.097 175.721 174.600 0.039 0.000 1.102 133 S CA -0.474 57.783 58.200 0.095 0.000 1.066 133 S CB 0.054 63.410 63.200 0.261 0.000 1.102 133 S HN 0.595 nan 8.310 nan 0.000 0.519 134 E N 3.407 123.632 120.200 0.041 0.000 2.435 134 E HA -0.333 4.017 4.350 0.000 0.000 0.242 134 E C 0.453 177.009 176.600 -0.074 0.000 1.125 134 E CA 2.371 58.762 56.400 -0.016 0.000 1.067 134 E CB -0.245 29.484 29.700 0.049 0.000 0.903 134 E HN 0.922 nan 8.360 nan 0.000 0.466 135 Y N -0.691 119.579 120.300 -0.049 0.000 2.220 135 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 135 Y C 2.126 178.041 175.900 0.025 0.000 1.129 135 Y CA 1.118 59.244 58.100 0.042 0.000 1.161 135 Y CB -0.328 38.220 38.460 0.147 0.000 0.997 135 Y HN 0.226 nan 8.280 nan 0.000 0.522 136 I N 0.455 121.029 120.570 0.007 0.000 2.252 136 I HA -0.215 3.955 4.170 0.000 0.000 0.245 136 I C 2.286 178.356 176.117 -0.078 0.000 1.102 136 I CA 1.548 62.768 61.300 -0.134 0.000 1.385 136 I CB -0.741 36.817 38.000 -0.736 0.000 1.064 136 I HN 0.300 nan 8.210 nan 0.000 0.414 137 E N 0.304 120.415 120.200 -0.149 0.000 2.136 137 E HA -0.305 4.045 4.350 0.000 0.000 0.202 137 E C 1.699 178.223 176.600 -0.126 0.000 1.019 137 E CA 1.784 58.105 56.400 -0.131 0.000 0.819 137 E CB -0.165 29.444 29.700 -0.150 0.000 0.739 137 E HN 0.601 nan 8.360 nan 0.000 0.458 138 N N -0.251 118.339 118.700 -0.184 0.000 2.395 138 N HA -0.103 4.637 4.740 0.000 0.000 0.175 138 N C 1.453 176.951 175.510 -0.020 0.000 1.029 138 N CA 0.621 53.536 53.050 -0.226 0.000 0.897 138 N CB -0.319 37.772 38.487 -0.661 0.000 0.991 138 N HN 0.418 nan 8.380 nan 0.000 0.441 139 W N 3.189 124.459 121.300 -0.050 0.000 2.353 139 W HA -0.109 4.551 4.660 0.000 0.000 0.319 139 W C 1.577 178.092 176.519 -0.006 0.000 1.207 139 W CA 1.127 58.483 57.345 0.019 0.000 1.291 139 W CB -0.723 28.756 29.460 0.032 0.000 1.159 139 W HN 0.020 nan 8.180 nan 0.000 0.478 140 N N 1.011 119.893 118.700 0.304 0.000 2.011 140 N HA -0.242 4.498 4.740 0.000 0.000 0.199 140 N C 1.982 177.490 175.510 -0.004 0.000 1.047 140 N CA 2.595 55.759 53.050 0.190 0.000 0.863 140 N CB -1.172 37.396 38.487 0.135 0.000 1.056 140 N HN 0.240 nan 8.380 nan 0.000 0.427 141 L N 1.148 122.352 121.223 -0.031 0.000 2.283 141 L HA -0.219 4.121 4.340 0.000 0.000 0.217 141 L C 2.579 179.395 176.870 -0.091 0.000 1.104 141 L CA 1.165 55.970 54.840 -0.058 0.000 0.772 141 L CB -0.378 41.638 42.059 -0.070 0.000 0.899 141 L HN 0.336 nan 8.230 nan 0.000 0.439 142 Q N 0.540 120.247 119.800 -0.155 0.000 2.134 142 Q HA -0.145 4.195 4.340 0.000 0.000 0.195 142 Q C 1.722 177.579 176.000 -0.239 0.000 0.958 142 Q CA 1.234 56.913 55.803 -0.208 0.000 0.840 142 Q CB -0.011 28.553 28.738 -0.291 0.000 0.918 142 Q HN 0.396 nan 8.270 nan 0.000 0.467 143 N N 0.391 118.900 118.700 -0.318 0.000 2.609 143 N HA -0.060 4.680 4.740 0.000 0.000 0.190 143 N C 1.282 176.746 175.510 -0.078 0.000 1.157 143 N CA 0.501 53.423 53.050 -0.212 0.000 0.918 143 N CB 0.105 38.512 38.487 -0.133 0.000 0.978 143 N HN 0.129 nan 8.380 nan 0.000 0.448 144 R N -0.109 120.350 120.500 -0.068 0.000 2.334 144 R HA 0.247 4.587 4.340 0.000 0.000 0.212 144 R C -0.473 175.802 176.300 -0.042 0.000 0.897 144 R CA -0.133 55.948 56.100 -0.032 0.000 1.056 144 R CB 0.394 30.684 30.300 -0.017 0.000 1.046 144 R HN 0.022 nan 8.270 nan 0.000 0.513 145 R N 1.070 121.530 120.500 -0.066 0.000 2.598 145 R HA -0.137 4.203 4.340 0.000 0.000 0.323 145 R C -1.091 175.180 176.300 -0.048 0.000 0.993 145 R CA 0.515 56.579 56.100 -0.060 0.000 0.724 145 R CB -2.113 28.159 30.300 -0.047 0.000 2.060 145 R HN 0.419 nan 8.270 nan 0.000 0.470 146 Q N 0.019 119.788 119.800 -0.053 0.000 2.756 146 Q HA 0.301 4.641 4.340 0.000 0.000 0.295 146 Q C -0.694 175.283 176.000 -0.038 0.000 0.903 146 Q CA -1.086 54.693 55.803 -0.040 0.000 0.768 146 Q CB 2.141 30.858 28.738 -0.035 0.000 1.472 146 Q HN 0.300 nan 8.270 nan 0.000 0.416 147 R N 1.290 121.774 120.500 -0.028 0.000 2.486 147 R HA 0.012 4.352 4.340 0.000 0.000 0.303 147 R C 0.551 176.839 176.300 -0.020 0.000 0.958 147 R CA 0.940 57.029 56.100 -0.018 0.000 1.077 147 R CB 0.151 30.444 30.300 -0.012 0.000 0.921 147 R HN 0.695 nan 8.270 nan 0.000 0.406 148 T N 0.101 114.657 114.554 0.004 0.000 4.143 148 T HA 0.611 4.961 4.350 0.000 0.000 0.317 148 T C 0.718 175.420 174.700 0.003 0.000 1.184 148 T CA -0.112 61.992 62.100 0.007 0.000 0.934 148 T CB 0.666 69.612 68.868 0.129 0.000 2.144 148 T HN 0.662 nan 8.240 nan 0.000 0.495 149 G N -0.074 108.766 108.800 0.067 0.000 2.326 149 G HA2 0.401 4.361 3.960 0.000 0.000 0.299 149 G HA3 0.401 4.361 3.960 0.000 0.000 0.299 149 G C -1.493 173.332 174.900 -0.125 0.000 1.643 149 G CA -1.105 44.051 45.100 0.093 0.000 0.916 149 G HN 0.562 nan 8.290 nan 0.000 0.700 150 F N -0.148 119.862 119.950 0.100 0.000 2.675 150 F HA 0.864 5.391 4.527 0.000 0.000 0.324 150 F C 0.455 176.286 175.800 0.051 0.000 1.106 150 F CA -1.011 56.997 58.000 0.013 0.000 0.970 150 F CB 2.165 41.177 39.000 0.019 0.000 1.385 150 F HN 0.407 nan 8.300 nan 0.000 0.489 151 T N 1.981 116.429 114.554 -0.176 0.000 2.824 151 T HA 0.734 5.084 4.350 0.000 0.000 0.282 151 T C -1.635 172.767 174.700 -0.497 0.000 0.993 151 T CA -0.379 61.648 62.100 -0.123 0.000 0.967 151 T CB 0.505 69.339 68.868 -0.057 0.000 0.960 151 T HN 0.258 nan 8.240 nan 0.000 0.441 152 F N 1.571 121.591 119.950 0.117 0.000 2.574 152 F HA 0.391 4.918 4.527 0.000 0.000 0.313 152 F C -0.216 175.657 175.800 0.122 0.000 1.130 152 F CA -1.332 56.730 58.000 0.104 0.000 0.936 152 F CB 1.147 40.185 39.000 0.064 0.000 1.219 152 F HN 0.552 nan 8.300 nan 0.000 0.445 153 H N 3.231 122.410 119.070 0.183 0.000 2.556 153 H HA 0.425 4.981 4.556 0.000 0.000 0.310 153 H C -0.138 175.256 175.328 0.109 0.000 1.057 153 H CA -0.929 55.188 56.048 0.116 0.000 1.264 153 H CB 0.831 30.632 29.762 0.065 0.000 1.404 153 H HN 0.626 nan 8.280 nan 0.000 0.462 154 K N 3.981 124.244 120.400 -0.227 0.000 3.393 154 K HA -0.117 4.203 4.320 0.000 0.000 0.272 154 K C -2.439 174.107 176.600 -0.090 0.000 1.004 154 K CA 0.453 56.607 56.287 -0.221 0.000 0.764 154 K CB -0.879 31.368 32.500 -0.422 0.000 1.373 154 K HN 0.632 nan 8.250 nan 0.000 0.458 155 P HA -0.123 nan 4.420 nan 0.000 0.271 155 P C -0.456 176.785 177.300 -0.099 0.000 1.228 155 P CA 0.206 63.273 63.100 -0.056 0.000 0.797 155 P CB 0.478 32.081 31.700 -0.162 0.000 0.914 156 N N 0.955 119.592 118.700 -0.105 0.000 2.904 156 N HA 0.144 4.884 4.740 0.000 0.000 0.257 156 N C 0.279 175.885 175.510 0.160 0.000 1.363 156 N CA -0.321 52.728 53.050 -0.000 0.000 0.856 156 N CB -0.529 37.857 38.487 -0.169 0.000 1.166 156 N HN 0.202 nan 8.380 nan 0.000 0.499 157 I N 1.021 121.516 120.570 -0.125 0.000 3.265 157 I HA 0.346 4.516 4.170 0.000 0.000 0.282 157 I C -0.337 175.680 176.117 -0.167 0.000 1.207 157 I CA 0.441 61.606 61.300 -0.225 0.000 1.449 157 I CB 0.139 37.846 38.000 -0.487 0.000 1.121 157 I HN 0.133 nan 8.210 nan 0.000 0.442 158 F N 4.202 124.252 119.950 0.166 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.898 173.992 175.800 0.151 0.000 1.122 158 F CA -2.561 55.522 58.000 0.138 0.000 1.120 158 F CB 0.243 39.330 39.000 0.145 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.102 nan 4.420 nan 0.000 0.271 159 P C -0.733 176.731 177.300 0.273 0.000 1.218 159 P CA -0.110 63.104 63.100 0.191 0.000 0.780 159 P CB 0.535 32.285 31.700 0.082 0.000 0.901 160 Y N 2.011 122.417 120.300 0.177 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.356 176.365 175.900 0.182 0.000 1.217 160 Y CA 1.202 59.413 58.100 0.185 0.000 1.506 160 Y CB 0.288 38.838 38.460 0.149 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.112 120.578 115.700 -0.390 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.584 172.837 174.600 -0.299 0.000 1.176 161 S CA -0.179 57.928 58.200 -0.155 0.000 1.014 161 S CB 0.264 63.573 63.200 0.182 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.957 122.820 -0.363 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.114 177.235 177.584 -0.391 0.000 1.200 162 A CA -0.434 51.394 52.037 -0.348 0.000 0.751 162 A CB 1.342 20.221 19.000 -0.202 0.000 1.161 162 A HN 0.960 nan 8.150 nan 0.000 0.459 163 S N 1.058 116.195 115.700 -0.939 0.000 2.800 163 S HA 0.925 5.395 4.470 0.000 0.000 0.293 163 S C -1.541 172.262 174.600 -1.329 0.000 1.209 163 S CA -0.260 57.394 58.200 -0.911 0.000 0.884 163 S CB 0.926 63.756 63.200 -0.617 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.622 118.785 119.950 -0.905 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -0.999 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.635 57.059 58.000 -0.509 0.000 0.950 164 F CB 1.589 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.868 117.658 114.554 0.394 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.019 173.827 174.700 0.243 0.000 0.985 165 T CA -0.462 61.800 62.100 0.269 0.000 1.008 165 T CB 1.193 70.230 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.056 125.402 121.223 0.205 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.189 178.039 176.870 -0.033 0.000 1.064 166 L CA -0.656 54.212 54.840 0.047 0.000 0.824 166 L CB 0.504 42.553 42.059 -0.016 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.608 121.260 118.700 -0.079 0.000 2.416 167 N HA -0.013 4.727 4.740 0.000 0.000 0.177 167 N C 0.515 175.965 175.510 -0.100 0.000 1.036 167 N CA 0.659 53.659 53.050 -0.083 0.000 0.901 167 N CB 0.485 38.915 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.039 121.464 120.500 -0.125 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 -0.177 55.845 56.100 -0.130 0.000 0.914 168 R CB 1.268 31.503 30.300 -0.109 0.000 1.191 168 R HN 0.073 nan 8.270 nan 0.000 0.435 169 S N 3.083 118.660 115.700 -0.205 0.000 2.625 169 S HA 0.564 5.034 4.470 0.000 0.000 0.271 169 S C -1.540 172.885 174.600 -0.293 0.000 1.161 169 S CA -0.887 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.405 65.377 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.967 118.590 119.800 -0.404 0.000 2.482 170 Q HA 0.508 4.848 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 -1.744 53.889 55.803 -0.284 0.000 0.801 170 Q CB 0.210 28.852 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.229 nan 4.420 nan 0.000 0.217 171 P C 1.134 178.478 177.300 0.075 0.000 1.158 171 P CA 3.351 66.417 63.100 -0.057 0.000 0.887 171 P CB -0.052 31.647 31.700 -0.002 0.000 0.792 172 A N -1.780 121.063 122.820 0.039 0.000 2.121 172 A HA -0.137 4.183 4.320 0.000 0.000 0.218 172 A C 0.352 178.074 177.584 0.229 0.000 1.154 172 A CA 0.976 53.092 52.037 0.130 0.000 0.679 172 A CB -1.501 17.547 19.000 0.079 0.000 0.795 172 A HN 0.309 nan 8.150 nan 0.000 0.458 173 H N -0.533 118.532 119.070 -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 56.946 56.048 -0.071 0.000 1.142 173 H CB -1.184 28.561 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 0.330 176.825 176.300 0.326 0.000 1.114 174 D CA 0.063 54.221 54.000 0.262 0.000 0.837 174 D CB 0.461 41.380 40.800 0.197 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.512 119.262 118.700 0.084 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.480 173.906 175.510 -0.206 0.000 1.466 175 N CA -0.299 52.840 53.050 0.149 0.000 0.751 175 N CB 0.178 38.844 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.430 121.190 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.128 176.838 176.870 -0.267 0.000 1.059 176 L CA -0.669 53.790 54.840 -0.635 0.000 0.801 176 L CB 1.413 42.925 42.059 -0.912 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.042 120.551 119.600 -0.151 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.893 175.208 176.300 -0.332 0.000 1.119 177 M CA -0.084 55.138 55.300 -0.131 0.000 0.953 177 M CB 1.769 34.325 32.600 -0.074 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.261 110.602 108.800 -0.766 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.445 172.854 174.900 -1.001 0.000 1.256 178 G CA 0.124 44.833 45.100 -0.651 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -1.998 112.319 114.554 -0.396 0.000 2.896 179 T HA 0.755 5.105 4.350 0.000 0.000 0.297 179 T C -0.240 174.584 174.700 0.206 0.000 1.108 179 T CA -0.372 61.648 62.100 -0.134 0.000 1.004 179 T CB 1.861 70.786 68.868 0.096 0.000 1.159 179 T HN 1.522 nan 8.240 nan 0.000 0.499 180 M N 0.600 120.229 119.600 0.049 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.952 174.013 176.300 -0.558 0.000 1.192 180 M CA -0.862 54.225 55.300 -0.356 0.000 0.886 180 M CB 2.244 34.481 32.600 -0.606 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.933 122.924 121.300 -0.516 0.000 2.988 181 W HA 0.808 5.468 4.660 -0.000 0.000 0.355 181 W C -2.823 173.771 176.519 0.123 0.000 1.233 181 W CA -1.138 56.059 57.345 -0.247 0.000 1.176 181 W CB 1.001 30.240 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.372 124.877 121.223 0.470 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.890 175.124 176.870 0.240 0.000 0.971 182 L CA -0.642 54.358 54.840 0.266 0.000 0.857 182 L CB 1.310 43.491 42.059 0.203 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.873 123.693 118.700 0.201 0.000 2.424 183 N HA 0.864 5.604 4.740 0.000 0.000 0.271 183 N C -1.023 174.587 175.510 0.166 0.000 0.985 183 N CA -0.259 52.852 53.050 0.102 0.000 0.921 183 N CB 2.107 40.594 38.487 -0.001 0.000 1.149 183 N HN 0.768 nan 8.380 nan 0.000 0.492 184 A N 0.611 123.613 122.820 0.303 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.507 177.584 0.393 0.000 1.054 184 A CA -0.028 52.228 52.037 0.366 0.000 0.756 184 A CB 0.618 19.830 19.000 0.353 0.000 1.293 184 A HN 0.826 nan 8.150 nan 0.000 0.395 185 G N 1.882 110.901 108.800 0.365 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.270 176.257 174.900 0.145 0.000 1.172 185 G CA 1.319 46.557 45.100 0.230 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.359 116.148 115.700 0.147 0.000 2.578 186 S HA 0.536 5.006 4.470 0.000 0.000 0.231 186 S C 0.302 175.118 174.600 0.359 0.000 0.994 186 S CA 1.032 59.295 58.200 0.106 0.000 0.956 186 S CB 0.879 64.100 63.200 0.035 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.118 120.200 0.443 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.534 175.237 176.600 0.285 0.000 0.892 187 E CA -0.928 55.681 56.400 0.348 0.000 0.775 187 E CB 1.502 31.328 29.700 0.209 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.760 123.430 120.570 0.167 0.000 2.533 188 I HA 0.275 4.445 4.170 0.000 0.000 0.290 188 I C -0.744 175.429 176.117 0.093 0.000 1.056 188 I CA -0.593 60.746 61.300 0.065 0.000 1.057 188 I CB 2.101 40.084 38.000 -0.030 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.710 124.586 119.800 0.126 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.591 174.543 176.000 0.223 0.000 1.048 189 Q CA -0.644 55.241 55.803 0.137 0.000 0.792 189 Q CB 3.715 32.511 28.738 0.097 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.112 121.077 119.914 0.085 0.000 2.808 190 V HA 0.910 5.030 4.120 0.000 0.000 0.308 190 V C -1.790 174.290 176.094 -0.024 0.000 1.099 190 V CA -0.344 61.945 62.300 -0.019 0.000 0.920 190 V CB 1.915 33.551 31.823 -0.311 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.134 126.961 122.820 0.013 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.073 177.501 177.584 -0.017 0.000 1.068 191 A CA -0.144 51.923 52.037 0.051 0.000 0.743 191 A CB 1.875 20.990 19.000 0.191 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.716 109.407 108.800 -0.182 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.730 173.707 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.837 45.100 -1.305 0.000 0.922 192 G HN 1.003 nan 8.290 nan 0.000 0.467 193 F N 0.542 120.271 119.950 -0.369 0.000 2.563 193 F HA 0.794 5.321 4.527 -0.000 0.000 0.316 193 F C -1.043 174.964 175.800 0.345 0.000 1.076 193 F CA -1.817 56.268 58.000 0.142 0.000 0.921 193 F CB 2.780 41.965 39.000 0.308 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.960 122.691 120.400 0.551 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.132 176.414 176.300 0.409 0.000 1.336 194 D CA -0.506 53.724 54.000 0.383 0.000 0.976 194 D CB 0.443 41.381 40.800 0.230 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.509 121.907 120.300 0.164 0.000 2.256 195 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 195 Y C 2.456 178.220 175.900 -0.228 0.000 1.155 195 Y CA 1.077 59.253 58.100 0.127 0.000 1.203 195 Y CB 0.256 38.791 38.460 0.125 0.000 0.980 195 Y HN 0.417 nan 8.280 nan 0.000 0.530 196 S N -1.151 114.395 115.700 -0.258 0.000 2.603 196 S HA -0.096 4.374 4.470 0.000 0.000 0.220 196 S C 1.097 175.426 174.600 -0.451 0.000 0.967 196 S CA 0.193 57.898 58.200 -0.825 0.000 0.920 196 S CB -0.620 62.369 63.200 -0.351 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.000 120.159 119.300 -0.236 0.000 4.235 197 C HA -0.133 4.327 4.460 0.000 0.000 0.301 197 C C 1.396 176.257 174.990 -0.214 0.000 1.409 197 C CA 0.156 59.006 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.379 27.740 -0.596 0.000 1.286 197 C HN 2.155 nan 8.230 nan 0.000 0.746 198 A N -0.843 121.894 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.737 177.584 -0.086 0.000 1.484 198 A CA 1.435 53.408 52.037 -0.107 0.000 0.813 198 A CB -1.796 17.142 19.000 -0.103 0.000 1.009 198 A HN 1.999 nan 8.150 nan 0.000 0.545 199 I N 0.134 120.654 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.387 177.506 176.117 0.003 0.000 1.111 199 I CA 2.504 63.790 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.023 0.000 1.060 199 I HN 0.515 nan 8.210 nan 0.000 0.418 200 N N 0.532 119.232 118.700 0.001 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.024 175.521 175.510 -0.022 0.000 1.151 200 N CA 0.393 53.446 53.050 0.005 0.000 0.867 200 N CB 0.359 38.862 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.075 124.869 122.820 -0.043 0.000 2.316 201 A HA 0.457 4.777 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 -1.261 50.738 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 -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.179 nan 4.420 nan 0.000 0.263 202 P C 0.454 177.722 177.300 -0.054 0.000 1.195 202 P CA 1.457 64.526 63.100 -0.052 0.000 0.762 202 P CB 0.916 32.581 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 0.816 178.376 177.584 -0.040 0.000 1.351 203 A CA 1.216 53.231 52.037 -0.036 0.000 0.904 203 A CB -2.968 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -1.801 116.872 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.160 175.310 175.510 -0.066 0.000 1.072 204 N CA 1.347 54.364 53.050 -0.054 0.000 0.710 204 N CB -1.106 37.356 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.070 114.576 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.572 174.035 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.100 70.924 68.868 -0.074 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.591 122.263 119.800 -0.213 0.000 2.322 206 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 206 Q C -0.675 174.952 176.000 -0.622 0.000 0.985 206 Q CA -0.675 54.881 55.803 -0.411 0.000 0.849 206 Q CB 1.490 29.961 28.738 -0.444 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.072 122.502 119.800 -0.617 0.000 2.259 207 Q HA 0.566 4.906 4.340 0.000 0.000 0.249 207 Q C -1.577 173.876 176.000 -0.913 0.000 0.914 207 Q CA 0.152 55.609 55.803 -0.576 0.000 0.904 207 Q CB 0.606 29.141 28.738 -0.338 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.863 120.518 119.950 -0.492 0.000 2.620 208 F HA 0.592 5.119 4.527 0.000 0.000 0.320 208 F C -0.232 175.173 175.800 -0.659 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.695 0.000 0.953 208 F CB 2.310 40.580 39.000 -1.217 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.522 120.600 120.200 -0.203 0.000 2.363 209 E HA 0.309 4.659 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 -0.754 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.966 31.616 29.700 -0.083 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.608 122.692 119.070 0.024 0.000 2.840 210 H HA 0.505 5.061 4.556 0.000 0.000 0.340 210 H C -1.528 173.724 175.328 -0.126 0.000 1.004 210 H CA -0.325 55.681 56.048 -0.069 0.000 1.288 210 H CB 0.825 30.599 29.762 0.020 0.000 1.607 210 H HN 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.490 125.730 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.734 175.036 176.117 -0.578 0.000 1.001 211 I CA -0.985 60.056 61.300 -0.432 0.000 1.119 211 I CB 1.961 39.803 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.770 125.451 119.914 -0.389 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.497 175.554 176.094 -0.071 0.000 1.027 212 V CA -0.698 61.416 62.300 -0.309 0.000 0.855 212 V CB 1.635 33.222 31.823 -0.394 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.750 124.529 119.800 -0.034 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.813 175.258 176.000 0.119 0.000 0.964 213 Q CA -0.447 55.382 55.803 0.044 0.000 0.900 213 Q CB 1.914 30.651 28.738 -0.002 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.301 123.624 121.223 0.167 0.000 2.417 214 L HA 0.233 4.573 4.340 0.000 0.000 0.268 214 L C 1.378 178.288 176.870 0.067 0.000 1.158 214 L CA -0.450 54.480 54.840 0.150 0.000 0.819 214 L CB 0.375 42.486 42.059 0.088 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.142 121.677 120.500 0.058 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.161 176.481 176.300 0.034 0.000 1.011 215 R CA 0.387 56.518 56.100 0.052 0.000 1.007 215 R CB -0.108 30.241 30.300 0.083 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.174 120.327 120.500 0.002 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.844 175.387 176.300 -0.116 0.000 0.998 216 R CA -1.015 55.060 56.100 -0.043 0.000 0.900 216 R CB 1.938 32.230 30.300 -0.013 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.446 123.280 119.914 -0.134 0.000 2.715 217 V HA 0.246 4.366 4.120 0.000 0.000 0.299 217 V C 0.493 176.414 176.094 -0.288 0.000 1.054 217 V CA -0.049 62.122 62.300 -0.215 0.000 1.077 217 V CB 0.812 32.554 31.823 -0.136 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.868 125.774 121.223 -0.527 0.000 2.329 218 L HA 0.654 4.994 4.340 0.000 0.000 0.279 218 L C 0.222 176.888 176.870 -0.340 0.000 1.014 218 L CA -0.352 54.217 54.840 -0.451 0.000 0.814 218 L CB 2.248 43.976 42.059 -0.551 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.036 111.455 114.554 -0.105 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.363 175.103 174.700 0.065 0.000 1.052 219 T CA 0.023 62.127 62.100 0.006 0.000 1.017 219 T CB 1.658 70.536 68.868 0.017 0.000 1.137 219 T HN 0.775 nan 8.240 nan 0.000 0.511 220 T N -1.729 112.875 114.554 0.084 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.346 175.101 174.700 0.091 0.000 0.759 220 T CA 0.314 62.461 62.100 0.078 0.000 1.899 220 T CB -2.738 66.170 68.868 0.066 0.000 1.822 220 T HN 1.775 nan 8.240 nan 0.000 0.778 221 A N 0.818 123.711 122.820 0.121 0.000 2.362 221 A HA 0.588 4.908 4.320 0.000 0.000 0.276 221 A C 0.683 178.292 177.584 0.041 0.000 1.153 221 A CA -0.261 51.851 52.037 0.125 0.000 0.813 221 A CB 0.587 19.748 19.000 0.269 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.695 118.281 114.554 0.054 0.000 2.743 222 T HA 0.544 4.894 4.350 0.000 0.000 0.292 222 T C -0.212 174.508 174.700 0.032 0.000 0.972 222 T CA 0.283 62.397 62.100 0.024 0.000 0.967 222 T CB -0.039 68.857 68.868 0.046 0.000 0.926 222 T HN 0.451 nan 8.240 nan 0.000 0.459 223 I N 2.287 122.849 120.570 -0.013 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.134 176.264 176.117 0.021 0.000 1.049 223 I CA -0.806 60.508 61.300 0.023 0.000 1.063 223 I CB 2.424 40.427 38.000 0.006 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.493 121.086 114.554 0.065 0.000 2.767 224 T HA 0.452 4.803 4.350 0.000 0.000 0.284 224 T C -0.638 174.118 174.700 0.093 0.000 0.973 224 T CA -0.360 61.779 62.100 0.065 0.000 0.996 224 T CB 0.953 69.864 68.868 0.072 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.533 126.819 121.223 0.105 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.539 175.474 176.870 0.238 0.000 0.996 225 L CA -0.744 54.196 54.840 0.166 0.000 0.822 225 L CB 1.236 43.392 42.059 0.162 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.239 127.554 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.371 174.362 176.870 -0.228 0.000 0.998 226 L CA -1.718 53.116 54.840 -0.009 0.000 0.817 226 L CB 2.849 44.886 42.059 -0.037 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.246 nan 4.420 nan 0.000 0.276 227 P C -1.394 175.721 177.300 -0.309 0.000 1.244 227 P CA 0.020 62.728 63.100 -0.653 0.000 0.801 227 P CB 0.844 31.931 31.700 -1.021 0.000 1.006 228 D N -1.703 118.568 120.400 -0.214 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.851 175.396 176.300 -0.088 0.000 3.140 228 D CA 0.641 54.568 54.000 -0.122 0.000 2.729 228 D CB -1.174 39.566 40.800 -0.099 0.000 1.225 228 D HN 0.527 nan 8.370 nan 0.000 0.945 229 A N 2.071 124.869 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.139 178.696 177.584 -0.046 0.000 1.321 229 A CA -0.476 51.556 52.037 -0.009 0.000 0.804 229 A CB 0.425 19.509 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.107 121.269 120.200 -0.062 0.000 2.118 230 E HA -0.248 4.102 4.350 0.000 0.000 0.195 230 E C 1.909 178.462 176.600 -0.078 0.000 0.992 230 E CA 1.433 57.813 56.400 -0.032 0.000 0.804 230 E CB 0.001 29.700 29.700 -0.001 0.000 0.741 230 E HN 0.769 nan 8.360 nan 0.000 0.458 231 R N 0.294 120.635 120.500 -0.265 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 -1.013 0.000 1.131 231 R CA 1.104 56.886 56.100 -0.530 0.000 0.982 231 R CB 0.014 29.808 30.300 -0.843 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.869 118.926 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.666 176.328 175.800 -0.230 0.000 1.169 232 F CA -0.577 57.255 58.000 -0.279 0.000 1.299 232 F CB 1.375 40.353 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.059 115.602 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.133 174.405 174.600 -0.104 0.000 0.994 233 S CA -0.245 57.886 58.200 -0.116 0.000 0.956 233 S CB -0.139 63.058 63.200 -0.005 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.161 120.067 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 -0.000 0.000 0.327 234 F C -3.341 172.368 175.800 -0.151 0.000 1.057 234 F CA -3.688 54.248 58.000 -0.106 0.000 0.957 234 F CB -0.483 38.481 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.276 nan 4.420 nan 0.000 0.264 235 P C -1.080 176.320 177.300 0.166 0.000 1.193 235 P CA 0.008 63.118 63.100 0.016 0.000 0.763 235 P CB 0.509 32.282 31.700 0.121 0.000 0.810 236 R N 1.469 122.023 120.500 0.091 0.000 2.740 236 R HA 0.638 4.978 4.340 0.000 0.000 0.273 236 R C -1.448 174.890 176.300 0.064 0.000 0.998 236 R CA -1.109 55.048 56.100 0.095 0.000 0.900 236 R CB 2.084 32.393 30.300 0.015 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.083 123.992 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.313 175.613 176.094 -0.279 0.000 1.016 237 V CA -0.451 61.796 62.300 -0.088 0.000 0.840 237 V CB 1.357 33.172 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 3.918 124.117 120.570 -0.618 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.150 175.955 176.117 -0.520 0.000 1.025 238 I CA -0.691 60.160 61.300 -0.748 0.000 1.086 238 I CB 2.134 39.239 38.000 -1.492 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.998 120.610 118.700 -0.148 0.000 2.525 239 N HA 0.210 4.950 4.740 0.000 0.000 0.271 239 N C -0.322 175.395 175.510 0.345 0.000 1.194 239 N CA -0.422 52.672 53.050 0.072 0.000 0.964 239 N CB 0.765 39.312 38.487 0.101 0.000 1.126 239 N HN 0.667 nan 8.380 nan 0.000 0.452 240 S N 0.608 116.512 115.700 0.339 0.000 2.589 240 S HA 0.224 4.694 4.470 0.000 0.000 0.265 240 S C 1.377 176.239 174.600 0.436 0.000 1.342 240 S CA -0.480 57.966 58.200 0.411 0.000 1.005 240 S CB 1.165 64.465 63.200 0.168 0.000 0.909 240 S HN 0.669 nan 8.310 nan 0.000 0.555 241 A N 1.344 124.425 122.820 0.435 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.721 179.370 177.584 0.109 0.000 1.177 241 A CA 1.888 54.041 52.037 0.193 0.000 0.636 241 A CB -1.116 17.950 19.000 0.111 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.250 118.224 120.400 0.124 0.000 2.340 242 D HA 0.253 4.893 4.640 0.000 0.000 0.220 242 D C 1.214 177.564 176.300 0.083 0.000 1.039 242 D CA 0.943 54.994 54.000 0.084 0.000 0.866 242 D CB -0.728 40.118 40.800 0.077 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.113 108.978 108.800 0.108 0.000 2.189 243 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 243 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 243 G C 1.203 176.149 174.900 0.077 0.000 0.975 243 G CA 0.650 45.804 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.558 121.311 122.820 0.082 0.000 2.067 244 A HA 0.547 4.867 4.320 0.000 0.000 0.217 244 A C 1.364 178.988 177.584 0.066 0.000 1.156 244 A CA 2.537 54.615 52.037 0.069 0.000 0.683 244 A CB 0.103 19.145 19.000 0.071 0.000 0.808 244 A HN 1.454 nan 8.150 nan 0.000 0.455 245 T N -2.374 112.224 114.554 0.072 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.271 173.457 174.700 0.047 0.000 1.312 245 T CA 0.273 62.406 62.100 0.055 0.000 1.023 245 T CB 1.213 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 0.601 115.172 114.554 0.028 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.879 173.850 174.700 0.047 0.000 1.027 246 T CA -0.897 61.206 62.100 0.005 0.000 0.988 246 T CB 1.193 70.042 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.800 122.996 121.300 -0.173 0.000 2.655 247 W HA 0.695 5.355 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 -1.802 55.488 57.345 -0.091 0.000 1.195 247 W CB 0.545 29.862 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.559 123.033 120.300 0.291 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.767 174.387 175.900 0.423 0.000 1.014 248 Y CA -2.670 55.556 58.100 0.210 0.000 1.111 248 Y CB 0.975 39.553 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.095 126.838 119.950 -0.344 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.058 174.363 175.800 -0.632 0.000 1.125 249 F CA -1.296 56.510 58.000 -0.324 0.000 0.989 249 F CB 0.930 39.721 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.723 125.944 118.700 -0.798 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.081 171.930 175.510 -0.832 0.000 1.574 250 N CA -2.253 50.231 53.050 -0.944 0.000 0.838 250 N CB 0.930 38.781 38.487 -1.060 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.082 nan 4.420 nan 0.000 0.271 251 P C -0.857 176.284 177.300 -0.265 0.000 1.218 251 P CA -0.288 62.429 63.100 -0.638 0.000 0.780 251 P CB 1.436 32.709 31.700 -0.712 0.000 0.901 252 V N 4.234 124.098 119.914 -0.085 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.939 175.201 176.094 0.077 0.000 1.042 252 V CA -0.950 61.364 62.300 0.023 0.000 0.872 252 V CB 1.344 33.222 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.264 127.866 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.231 175.929 176.117 0.072 0.000 0.988 253 I CA -0.319 61.018 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 5.461 126.731 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.190 177.095 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.070 0.000 0.820 254 L CB 1.293 43.393 42.059 0.069 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.061 121.592 120.500 0.051 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.443 173.913 176.300 0.093 0.000 1.072 255 R CA -1.261 54.865 56.100 0.043 0.000 1.048 255 R CB -0.476 29.850 30.300 0.043 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.004 nan 4.420 nan 0.000 0.271 256 P C -1.170 176.266 177.300 0.228 0.000 1.220 256 P CA -0.196 63.027 63.100 0.205 0.000 0.768 256 P CB 0.812 32.613 31.700 0.168 0.000 0.848 257 N N 3.396 122.231 118.700 0.225 0.000 2.456 257 N HA 0.122 4.862 4.740 0.000 0.000 0.288 257 N C 0.028 175.640 175.510 0.171 0.000 1.059 257 N CA -0.257 52.895 53.050 0.170 0.000 0.946 257 N CB 0.036 38.594 38.487 0.118 0.000 1.150 257 N HN 0.218 nan 8.380 nan 0.000 0.479 258 N N 0.990 119.768 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.135 174.453 175.510 0.131 0.000 1.031 258 N CA 0.408 53.518 53.050 0.100 0.000 0.720 258 N CB -1.256 37.268 38.487 0.062 0.000 0.930 258 N HN 0.287 nan 8.380 nan 0.000 0.543 259 V N 0.596 120.609 119.914 0.165 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.854 177.003 176.094 0.091 0.000 1.035 259 V CA 0.552 62.965 62.300 0.188 0.000 1.084 259 V CB 0.914 32.875 31.823 0.231 0.000 0.953 259 V HN 0.161 nan 8.190 nan 0.000 0.483 260 E N 3.541 123.804 120.200 0.105 0.000 2.281 260 E HA 0.462 4.812 4.350 0.000 0.000 0.266 260 E C -1.560 175.064 176.600 0.040 0.000 0.893 260 E CA -0.539 55.893 56.400 0.052 0.000 0.798 260 E CB 2.469 32.186 29.700 0.029 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.105 123.034 119.914 0.026 0.000 2.398 261 V HA 0.303 4.423 4.120 0.000 0.000 0.286 261 V C -0.266 175.740 176.094 -0.147 0.000 1.026 261 V CA -0.553 61.701 62.300 -0.077 0.000 0.868 261 V CB 1.572 33.369 31.823 -0.043 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.913 123.937 120.200 -0.293 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.642 174.688 176.600 -0.449 0.000 0.883 262 E CA -0.493 55.766 56.400 -0.235 0.000 0.761 262 E CB 2.335 31.965 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.028 122.945 119.950 -0.054 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.470 175.363 175.800 0.054 0.000 1.117 263 F CA -0.731 57.217 58.000 -0.086 0.000 1.071 263 F CB 0.536 39.370 39.000 -0.276 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.107 125.460 121.223 0.215 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.272 264 L C -0.968 176.030 176.870 0.213 0.000 1.020 264 L CA -0.887 54.053 54.840 0.167 0.000 0.812 264 L CB 1.639 43.745 42.059 0.078 0.000 1.264 264 L HN 0.429 nan 8.230 nan 0.000 0.439 265 L N 2.813 124.121 121.223 0.142 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.437 176.470 176.870 0.062 0.000 0.980 265 L CA -0.029 54.878 54.840 0.111 0.000 0.836 265 L CB 0.970 43.093 42.059 0.106 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.246 122.972 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.989 176.511 175.510 0.019 0.000 1.048 266 N CA 1.340 54.404 53.050 0.023 0.000 0.714 266 N CB -1.249 37.247 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.700 107.114 108.800 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 -0.141 174.768 174.900 0.014 0.000 0.988 267 G CA 0.495 45.602 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 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.634 176.657 176.000 0.040 0.000 0.917 268 Q CA -0.617 55.202 55.803 0.025 0.000 0.919 268 Q CB 1.545 30.299 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.535 124.120 120.570 0.025 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.044 177.186 176.117 0.042 0.000 1.106 269 I CA -0.029 61.289 61.300 0.029 0.000 1.402 269 I CB 0.446 38.445 38.000 -0.002 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.953 125.574 120.570 0.084 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.432 176.581 176.117 0.053 0.000 1.131 270 I CA 0.670 62.020 61.300 0.083 0.000 1.453 270 I CB -0.613 37.471 38.000 0.140 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.438 118.315 118.700 0.088 0.000 2.235 271 N HA 0.434 5.174 4.740 0.000 0.000 0.293 271 N C -0.717 174.771 175.510 -0.036 0.000 1.083 271 N CA -0.199 52.845 53.050 -0.010 0.000 0.801 271 N CB 2.649 41.182 38.487 0.077 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.016 115.374 114.554 -0.328 0.000 2.952 272 T HA 0.551 4.901 4.350 0.000 0.000 0.305 272 T C -1.996 172.380 174.700 -0.540 0.000 1.064 272 T CA -0.374 61.571 62.100 -0.260 0.000 1.008 272 T CB 0.370 69.156 68.868 -0.136 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.479 122.801 120.300 0.037 0.000 2.373 273 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 273 Y C -0.051 175.820 175.900 -0.047 0.000 0.979 273 Y CA -1.020 57.081 58.100 0.001 0.000 1.080 273 Y CB 2.288 40.763 38.460 0.025 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.308 122.146 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.122 176.077 176.000 -0.075 0.000 0.993 274 Q CA 0.109 55.910 55.803 -0.003 0.000 0.854 274 Q CB 1.530 30.264 28.738 -0.007 0.000 1.231 274 Q HN 0.822 nan 8.270 nan 0.000 0.462 275 A N 3.152 125.871 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.113 177.297 177.584 -0.667 0.000 1.495 275 A CA 1.324 53.114 52.037 -0.411 0.000 0.787 275 A CB -1.364 17.549 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.345 119.820 120.500 -0.559 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.682 175.313 176.300 -0.508 0.000 1.010 276 R CA -0.446 55.407 56.100 -0.411 0.000 0.871 276 R CB 0.187 30.412 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.110 123.066 119.950 0.009 0.000 2.397 277 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 277 F C 1.416 177.206 175.800 -0.017 0.000 1.090 277 F CA 0.492 58.490 58.000 -0.004 0.000 1.065 277 F CB 2.050 41.054 39.000 0.006 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.932 109.831 108.800 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 -1.056 173.856 174.900 0.020 0.000 1.220 278 G CA -0.920 44.226 45.100 0.076 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.875 116.421 114.554 -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 -0.126 0.000 0.957 279 T CA 0.478 62.551 62.100 -0.045 0.000 1.002 279 T CB 0.458 69.316 68.868 -0.017 0.000 0.919 279 T HN 1.076 nan 8.240 nan 0.000 0.468 280 I N 0.332 120.778 120.570 -0.206 0.000 2.828 280 I HA 0.664 4.834 4.170 0.000 0.000 0.302 280 I C -1.243 174.703 176.117 -0.285 0.000 1.101 280 I CA -1.489 59.566 61.300 -0.408 0.000 1.031 280 I CB 1.884 39.334 38.000 -0.917 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.599 124.048 120.570 -0.202 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.263 176.293 176.117 -0.144 0.000 0.987 281 I CA -0.620 60.615 61.300 -0.108 0.000 1.185 281 I CB 1.465 39.462 38.000 -0.005 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.963 129.594 122.820 -0.315 0.000 2.293 282 A HA 0.492 4.812 4.320 0.000 0.000 0.312 282 A C 0.998 178.565 177.584 -0.028 0.000 1.309 282 A CA -0.731 51.005 52.037 -0.501 0.000 0.839 282 A CB 0.476 18.578 19.000 -1.497 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.817 122.350 120.500 0.056 0.000 2.240 283 R HA 0.130 4.470 4.340 0.000 0.000 0.203 283 R C 0.137 176.528 176.300 0.152 0.000 1.011 283 R CA 1.168 57.329 56.100 0.102 0.000 1.007 283 R CB 0.144 30.485 30.300 0.069 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.063 118.788 118.700 0.253 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.864 175.510 0.311 0.000 1.146 284 N CA -0.762 52.397 53.050 0.182 0.000 0.974 284 N CB 0.956 39.504 38.487 0.102 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.469 121.470 119.950 0.085 0.000 2.678 285 F HA 0.501 5.028 4.527 0.000 0.000 0.308 285 F C -0.875 174.993 175.800 0.113 0.000 1.118 285 F CA -0.828 57.251 58.000 0.131 0.000 0.959 285 F CB 1.046 40.201 39.000 0.258 0.000 1.305 285 F HN 0.144 nan 8.300 nan 0.000 0.443 286 D N -1.103 119.380 120.400 0.140 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.103 176.300 0.185 0.000 1.159 286 D CA -0.042 53.987 54.000 0.049 0.000 0.828 286 D CB 0.902 41.714 40.800 0.020 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.321 115.083 114.554 0.346 0.000 2.982 287 T HA 0.524 4.874 4.350 0.000 0.000 0.321 287 T C -0.835 174.020 174.700 0.257 0.000 1.229 287 T CA -0.574 61.676 62.100 0.249 0.000 1.044 287 T CB 1.942 70.873 68.868 0.105 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.185 122.816 120.570 0.102 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.066 175.938 176.117 -0.187 0.000 1.014 288 I CA -0.882 60.332 61.300 -0.143 0.000 1.093 288 I CB 2.024 39.962 38.000 -0.103 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.560 126.913 120.500 -0.245 0.000 2.476 289 R HA 0.611 4.951 4.340 0.000 0.000 0.305 289 R C -2.070 174.157 176.300 -0.122 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.345 31.572 30.300 -0.121 0.000 1.176 289 R HN 0.494 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.117 121.223 -0.007 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.398 176.632 176.870 0.268 0.000 1.022 290 L CA -0.197 54.718 54.840 0.125 0.000 0.814 290 L CB 1.987 44.157 42.059 0.185 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.651 119.495 115.700 0.241 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.763 174.040 174.600 0.338 0.000 1.091 291 S CA -0.555 57.749 58.200 0.174 0.000 1.057 291 S CB 1.140 64.365 63.200 0.042 0.000 1.031 291 S HN 0.434 nan 8.310 nan 0.000 0.485 292 F N -0.120 119.902 119.950 0.121 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.058 174.867 175.800 0.207 0.000 1.129 292 F CA -1.209 56.883 58.000 0.153 0.000 0.948 292 F CB 1.157 40.257 39.000 0.167 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.467 121.429 119.800 0.270 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.937 174.226 176.000 0.272 0.000 1.099 293 Q CA -1.346 54.548 55.803 0.152 0.000 0.806 293 Q CB 3.351 32.108 28.738 0.031 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.518 122.872 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 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 -0.149 54.815 54.840 0.207 0.000 0.819 294 L CB 1.352 43.596 42.059 0.309 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.363 124.984 119.600 0.035 0.000 2.167 295 M HA 0.464 4.944 4.480 0.000 0.000 0.333 295 M C -0.406 175.866 176.300 -0.046 0.000 1.030 295 M CA -0.715 54.579 55.300 -0.010 0.000 0.963 295 M CB 1.146 33.750 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.851 126.301 120.500 -0.083 0.000 2.502 296 R HA 0.201 4.541 4.340 0.000 0.000 0.292 296 R C -2.391 173.863 176.300 -0.076 0.000 0.998 296 R CA -0.905 55.115 56.100 -0.134 0.000 1.056 296 R CB 0.144 30.368 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.003 nan 4.420 nan 0.000 0.262 297 P C -2.035 175.270 177.300 0.007 0.000 1.199 297 P CA -0.894 62.202 63.100 -0.007 0.000 0.763 297 P CB 0.637 32.354 31.700 0.030 0.000 0.790 298 P HA -0.102 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 1.378 64.487 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 0.301 119.020 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.526 175.012 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.035 0.000 0.864 299 N CB 1.896 40.400 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.959 120.591 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.361 176.687 176.300 0.042 0.000 1.065 300 M CA -0.824 54.515 55.300 0.064 0.000 0.916 300 M CB 2.223 34.883 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.714 113.859 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.110 172.594 174.700 0.006 0.000 1.036 301 T CA -1.195 60.914 62.100 0.015 0.000 1.044 301 T CB 0.287 69.158 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.139 nan 4.420 nan 0.000 0.216 302 P C 1.760 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.821 64.914 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.011 0.000 0.791 303 A N -0.937 121.855 122.820 -0.048 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.319 179.824 177.584 -0.133 0.000 1.176 303 A CA 1.999 53.985 52.037 -0.086 0.000 0.631 303 A CB -1.659 17.297 19.000 -0.073 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.462 119.401 119.914 -0.085 0.000 2.346 304 V HA -0.143 3.977 4.120 0.000 0.000 0.244 304 V C 3.041 179.074 176.094 -0.101 0.000 1.037 304 V CA 1.626 63.873 62.300 -0.088 0.000 1.029 304 V CB -1.254 30.597 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.378 123.193 122.820 -0.008 0.000 1.948 305 A HA -0.217 4.103 4.320 0.000 0.000 0.220 305 A C 2.368 179.933 177.584 -0.031 0.000 1.177 305 A CA 2.265 54.323 52.037 0.036 0.000 0.636 305 A CB -0.803 18.220 19.000 0.039 0.000 0.815 305 A HN 0.611 nan 8.150 nan 0.000 0.449 306 A N -0.630 122.131 122.820 -0.099 0.000 2.070 306 A HA 0.053 4.373 4.320 0.000 0.000 0.220 306 A C 2.025 179.485 177.584 -0.206 0.000 1.159 306 A CA 1.383 53.352 52.037 -0.113 0.000 0.656 306 A CB -0.493 18.439 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.405 118.536 121.223 -0.470 0.000 2.270 307 L HA 0.109 4.449 4.340 0.000 0.000 0.210 307 L C 0.057 176.554 176.870 -0.622 0.000 1.104 307 L CA 0.357 54.737 54.840 -0.767 0.000 0.804 307 L CB -0.101 41.103 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.482 121.470 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.946 173.926 175.800 0.119 0.000 1.150 308 F CA -2.258 55.793 58.000 0.084 0.000 1.220 308 F CB 0.205 39.223 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 -0.302 177.195 177.300 0.328 0.000 1.256 309 P CA -0.190 63.073 63.100 0.272 0.000 0.795 309 P CB 1.310 33.161 31.700 0.252 0.000 1.038 310 N N -0.815 118.024 118.700 0.233 0.000 2.457 310 N HA 0.122 4.862 4.740 0.000 0.000 0.180 310 N C 0.474 176.138 175.510 0.257 0.000 1.050 310 N CA 0.361 53.542 53.050 0.219 0.000 0.906 310 N CB 0.045 38.613 38.487 0.135 0.000 0.968 310 N HN 0.489 nan 8.380 nan 0.000 0.445 311 A N 0.021 122.967 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.702 176.779 177.584 -0.170 0.000 1.098 311 A CA -0.753 51.317 52.037 0.055 0.000 0.737 311 A CB 1.195 20.204 19.000 0.015 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.264 120.722 119.800 -0.568 0.000 2.524 312 Q HA 0.289 4.628 4.340 0.000 0.000 0.246 312 Q C -1.864 173.973 176.000 -0.273 0.000 1.063 312 Q CA -1.149 54.181 55.803 -0.788 0.000 0.945 312 Q CB -0.020 28.313 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.037 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.004 0.000 1.216 313 P CA 0.356 63.385 63.100 -0.118 0.000 0.771 313 P CB 0.323 32.029 31.700 0.011 0.000 0.864 314 F N 1.517 121.590 119.950 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 -0.405 57.744 58.000 0.249 0.000 1.139 314 F CB 1.083 40.288 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.469 121.797 120.200 0.212 0.000 2.431 315 E HA 0.048 4.398 4.350 0.000 0.000 0.200 315 E C -0.111 176.027 176.600 -0.770 0.000 0.995 315 E CA 0.273 56.571 56.400 -0.170 0.000 0.915 315 E CB 0.477 30.070 29.700 -0.179 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.484 119.384 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.846 174.358 175.328 -0.207 0.000 1.019 316 H CA -0.435 55.381 56.048 -0.387 0.000 1.213 316 H CB 0.767 30.364 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.222 120.223 119.070 -0.115 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.250 175.646 175.328 0.114 0.000 1.070 317 H CA -0.831 55.151 56.048 -0.109 0.000 1.257 317 H CB 0.872 30.313 29.762 -0.535 0.000 1.393 317 H HN 0.672 nan 8.280 nan 0.000 0.464 318 A N 3.916 126.934 122.820 0.330 0.000 2.566 318 A HA 0.178 4.498 4.320 0.000 0.000 0.245 318 A C 0.150 177.908 177.584 0.289 0.000 1.056 318 A CA 0.292 52.469 52.037 0.233 0.000 0.757 318 A CB -0.090 18.919 19.000 0.015 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.027 116.722 114.554 0.236 0.000 2.916 319 T HA 0.571 4.921 4.350 0.000 0.000 0.298 319 T C -0.385 174.418 174.700 0.173 0.000 1.031 319 T CA -0.178 62.078 62.100 0.260 0.000 0.993 319 T CB 1.442 70.491 68.868 0.301 0.000 1.045 319 T HN 1.353 nan 8.240 nan 0.000 0.454 320 V N 0.039 120.048 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.024 176.100 176.094 0.050 0.000 1.072 320 V CA -0.596 61.790 62.300 0.143 0.000 0.937 320 V CB 1.598 33.590 31.823 0.280 0.000 1.013 320 V HN 1.127 nan 8.190 nan 0.000 0.430 321 G N 1.958 110.696 108.800 -0.103 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.893 172.775 174.900 -0.386 0.000 1.420 321 G CA -0.921 43.999 45.100 -0.300 0.000 0.796 321 G HN 0.898 nan 8.290 nan 0.000 0.485 322 L N -0.530 120.461 121.223 -0.386 0.000 2.424 322 L HA 0.705 5.045 4.340 0.000 0.000 0.258 322 L C -0.669 176.136 176.870 -0.109 0.000 0.995 322 L CA -0.811 53.883 54.840 -0.243 0.000 0.821 322 L CB 2.933 44.821 42.059 -0.285 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.669 117.199 114.554 -0.039 0.000 2.879 323 T HA 0.600 4.950 4.350 0.000 0.000 0.290 323 T C -1.139 173.597 174.700 0.061 0.000 0.993 323 T CA -0.342 61.765 62.100 0.012 0.000 0.975 323 T CB 1.774 70.644 68.868 0.003 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.925 125.204 121.223 0.092 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.026 175.950 176.870 0.175 0.000 0.980 324 L CA -0.668 54.255 54.840 0.138 0.000 0.826 324 L CB 1.153 43.303 42.059 0.151 0.000 1.268 324 L HN 0.529 nan 8.230 nan 0.000 0.407 325 R N 5.944 126.545 120.500 0.168 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.145 175.257 176.300 0.170 0.000 0.968 325 R CA -0.755 55.450 56.100 0.174 0.000 0.872 325 R CB 2.277 32.652 30.300 0.125 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.802 124.487 120.570 0.191 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.234 177.416 176.117 0.108 0.000 1.098 326 I CA -0.139 61.257 61.300 0.160 0.000 1.277 326 I CB 0.872 38.975 38.000 0.173 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.740 124.007 120.200 0.113 0.000 2.047 327 E HA -0.065 4.285 4.350 0.000 0.000 0.191 327 E C 0.598 177.301 176.600 0.173 0.000 0.987 327 E CA 0.858 57.339 56.400 0.135 0.000 0.799 327 E CB 0.075 29.867 29.700 0.153 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.202 114.593 115.700 0.158 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.800 173.892 174.600 0.153 0.000 1.149 328 S CA -0.394 57.914 58.200 0.181 0.000 0.837 328 S CB 2.631 65.940 63.200 0.181 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.523 123.453 122.820 0.182 0.000 2.566 329 A HA 0.752 5.072 4.320 0.000 0.000 0.290 329 A C -1.702 176.013 177.584 0.219 0.000 1.071 329 A CA -0.699 51.425 52.037 0.146 0.000 0.658 329 A CB 0.801 19.845 19.000 0.072 0.000 1.285 329 A HN 1.347 nan 8.150 nan 0.000 0.427 330 V N -0.276 119.733 119.914 0.157 0.000 2.628 330 V HA 0.662 4.782 4.120 0.000 0.000 0.306 330 V C -0.350 175.807 176.094 0.106 0.000 1.045 330 V CA -0.466 61.972 62.300 0.230 0.000 0.905 330 V CB 1.371 33.296 31.823 0.170 0.000 0.997 330 V HN 1.256 nan 8.190 nan 0.000 0.436 331 C N 2.882 122.282 119.300 0.167 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.362 176.450 174.990 0.163 0.000 1.191 331 C CA -0.354 58.669 59.018 0.009 0.000 1.517 331 C CB 1.734 29.325 27.740 -0.248 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.158 121.408 120.200 0.084 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.303 176.948 176.600 0.075 0.000 1.010 332 E CA 0.586 57.065 56.400 0.132 0.000 0.856 332 E CB 0.358 30.087 29.700 0.048 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.163 115.836 115.700 -0.046 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.370 174.093 174.600 -0.228 0.000 1.115 333 S CA -0.927 57.198 58.200 -0.126 0.000 1.059 333 S CB 1.938 65.096 63.200 -0.070 0.000 1.046 333 S HN 0.168 nan 8.310 nan 0.000 0.506 334 V N 1.904 121.645 119.914 -0.288 0.000 2.843 334 V HA 0.543 4.663 4.120 0.000 0.000 0.305 334 V C -0.401 175.773 176.094 0.134 0.000 1.065 334 V CA -0.015 62.178 62.300 -0.177 0.000 1.116 334 V CB -0.438 31.347 31.823 -0.063 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.455 123.843 121.223 0.275 0.000 2.479 335 L HA 0.823 5.163 4.340 0.000 0.000 0.255 335 L C 0.161 177.139 176.870 0.181 0.000 1.026 335 L CA -0.737 54.223 54.840 0.200 0.000 0.842 335 L CB 2.081 44.063 42.059 -0.128 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.615 123.183 122.820 -0.420 0.000 2.322 336 A HA 0.639 4.959 4.320 0.000 0.000 0.269 336 A C -0.982 176.461 177.584 -0.234 0.000 1.094 336 A CA -0.077 51.643 52.037 -0.527 0.000 0.807 336 A CB 0.477 18.683 19.000 -1.324 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.013 119.332 120.400 -0.093 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.168 176.432 176.300 -0.059 0.000 1.234 337 D CA 0.160 54.163 54.000 0.004 0.000 0.989 337 D CB 0.969 41.932 40.800 0.272 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.678 122.113 122.820 -0.048 0.000 2.251 338 A HA 0.290 4.610 4.320 0.000 0.000 0.209 338 A C 1.259 178.848 177.584 0.008 0.000 1.187 338 A CA 0.726 52.728 52.037 -0.057 0.000 0.823 338 A CB -0.340 18.581 19.000 -0.132 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.843 114.876 115.700 0.032 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.443 175.028 174.600 -0.025 0.000 1.083 339 S CA -0.330 57.894 58.200 0.039 0.000 0.873 339 S CB 0.215 63.473 63.200 0.097 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.962 122.132 120.200 -0.051 0.000 2.354 340 E HA 0.161 4.511 4.350 0.000 0.000 0.269 340 E C 0.441 176.938 176.600 -0.171 0.000 1.036 340 E CA 0.181 56.513 56.400 -0.114 0.000 0.876 340 E CB 0.771 30.402 29.700 -0.115 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.137 114.297 114.554 -0.201 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.398 175.916 174.700 -0.304 0.000 1.074 341 T CA -0.127 61.847 62.100 -0.209 0.000 0.988 341 T CB 0.054 68.831 68.868 -0.152 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.209 120.528 119.600 -0.469 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.969 177.831 176.300 -0.731 0.000 1.071 342 M CA 1.475 56.333 55.300 -0.735 0.000 1.103 342 M CB -1.017 30.817 32.600 -1.277 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.019 120.787 121.223 -0.758 0.000 2.012 343 L HA -0.148 4.192 4.340 0.000 0.000 0.210 343 L C 2.335 179.117 176.870 -0.146 0.000 1.073 343 L CA 2.320 56.999 54.840 -0.268 0.000 0.748 343 L CB -1.138 40.817 42.059 -0.173 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.586 122.129 122.820 -0.176 0.000 1.933 344 A HA -0.213 4.107 4.320 0.000 0.000 0.218 344 A C 2.123 179.654 177.584 -0.088 0.000 1.175 344 A CA 1.827 53.798 52.037 -0.109 0.000 0.628 344 A CB -0.780 18.155 19.000 -0.108 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.176 118.804 118.700 -0.120 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.822 177.315 175.510 -0.028 0.000 1.036 345 N CA 1.729 54.732 53.050 -0.078 0.000 0.846 345 N CB -0.522 37.901 38.487 -0.106 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.408 121.311 119.914 -0.019 0.000 2.295 346 V HA -0.204 3.916 4.120 0.000 0.000 0.246 346 V C 2.281 178.398 176.094 0.039 0.000 1.049 346 V CA 1.845 64.173 62.300 0.047 0.000 1.024 346 V CB -1.027 30.863 31.823 0.113 0.000 0.648 346 V HN 0.351 nan 8.190 nan 0.000 0.447 347 T N -0.357 114.206 114.554 0.016 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.840 174.700 0.015 0.000 1.039 347 T CA 1.829 63.938 62.100 0.016 0.000 1.142 347 T CB -0.261 68.612 68.868 0.009 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.768 116.468 115.700 -0.000 0.000 2.368 348 S HA -0.054 4.416 4.470 0.000 0.000 0.224 348 S C 2.334 176.936 174.600 0.004 0.000 1.029 348 S CA 0.685 58.879 58.200 -0.011 0.000 0.988 348 S CB -0.433 62.751 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.018 121.961 119.914 0.049 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.430 178.629 176.094 0.176 0.000 1.051 349 V CA 1.642 64.022 62.300 0.133 0.000 1.036 349 V CB -0.598 31.324 31.823 0.165 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.420 120.157 120.500 0.127 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.430 178.784 176.300 0.091 0.000 1.131 350 R CA 1.681 57.859 56.100 0.130 0.000 0.960 350 R CB -0.320 30.044 30.300 0.107 0.000 0.856 350 R HN 0.608 nan 8.270 nan 0.000 0.436 351 Q N 0.176 120.000 119.800 0.040 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.055 176.000 -0.046 0.000 0.975 351 Q CA 1.371 57.177 55.803 0.005 0.000 0.836 351 Q CB -0.034 28.699 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.145 120.269 120.200 -0.125 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.661 177.016 176.600 -0.408 0.000 0.994 352 E CA 1.015 57.227 56.400 -0.313 0.000 0.801 352 E CB 0.053 29.458 29.700 -0.491 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.541 119.773 120.300 0.024 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.697 176.615 175.900 0.029 0.000 1.186 353 Y CA 0.002 58.118 58.100 0.027 0.000 1.266 353 Y CB 0.482 38.960 38.460 0.030 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.538 123.419 122.820 0.100 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.114 177.758 177.584 0.100 0.000 1.507 354 A CA 0.209 52.295 52.037 0.081 0.000 0.776 354 A CB -2.324 16.715 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.538 121.179 120.570 0.118 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.341 174.828 176.117 0.088 0.000 1.140 355 I CA -1.583 59.783 61.300 0.109 0.000 1.420 355 I CB -0.317 37.758 38.000 0.125 0.000 1.387 355 I HN 0.188 nan 8.210 nan 0.000 0.553 356 P HA 0.093 nan 4.420 nan 0.000 0.269 356 P C -0.342 177.002 177.300 0.074 0.000 1.215 356 P CA -0.415 62.724 63.100 0.065 0.000 0.780 356 P CB 0.466 32.198 31.700 0.054 0.000 0.898 357 V N 1.898 121.853 119.914 0.069 0.000 2.673 357 V HA 0.283 4.403 4.120 0.000 0.000 0.303 357 V C 1.261 177.397 176.094 0.070 0.000 1.046 357 V CA 0.901 63.248 62.300 0.078 0.000 1.126 357 V CB 0.109 31.972 31.823 0.066 0.000 0.934 357 V HN 0.834 nan 8.190 nan 0.000 0.487 358 G N 4.507 113.355 108.800 0.081 0.000 2.795 358 G HA2 0.558 4.518 3.960 0.000 0.000 0.267 358 G HA3 0.558 4.518 3.960 0.000 0.000 0.267 358 G C -1.505 173.408 174.900 0.023 0.000 1.362 358 G CA -0.546 44.584 45.100 0.049 0.000 1.048 358 G HN 0.575 nan 8.290 nan 0.000 0.547 359 P HA 0.078 nan 4.420 nan 0.000 0.240 359 P C 1.233 178.493 177.300 -0.067 0.000 1.190 359 P CA 0.350 63.432 63.100 -0.029 0.000 0.781 359 P CB 0.569 32.248 31.700 -0.035 0.000 0.931 360 V N -0.954 118.878 119.914 -0.136 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.290 177.268 176.094 -0.193 0.000 1.081 360 V CA 0.615 62.757 62.300 -0.264 0.000 1.107 360 V CB -0.792 30.702 31.823 -0.547 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.389 122.361 119.950 0.037 0.000 2.389 361 F HA 0.378 4.905 4.527 -0.000 0.000 0.337 361 F C -1.673 174.148 175.800 0.034 0.000 1.112 361 F CA -2.338 55.686 58.000 0.040 0.000 1.192 361 F CB 0.286 39.323 39.000 0.061 0.000 1.185 361 F HN 0.079 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.680 177.300 0.126 0.000 1.230 362 P CA -1.399 61.781 63.100 0.132 0.000 0.788 362 P CB -0.079 31.672 31.700 0.086 0.000 0.949 363 P HA 0.012 nan 4.420 nan 0.000 0.262 363 P C 1.044 178.388 177.300 0.073 0.000 1.182 363 P CA 1.489 64.636 63.100 0.079 0.000 0.761 363 P CB -0.299 31.436 31.700 0.058 0.000 0.795 364 G N 3.817 112.660 108.800 0.072 0.000 2.166 364 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 364 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 364 G C 0.618 175.553 174.900 0.059 0.000 0.986 364 G CA 0.135 45.271 45.100 0.059 0.000 0.683 364 G HN 0.525 nan 8.290 nan 0.000 0.527 365 M N -0.795 118.844 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.864 176.300 0.083 0.000 0.487 365 M CA 0.884 56.200 55.300 0.026 0.000 0.553 365 M CB -2.554 30.033 32.600 -0.021 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.054 119.804 118.700 0.083 0.000 2.374 366 N HA -0.119 4.621 4.740 0.000 0.000 0.269 366 N C 1.103 176.683 175.510 0.116 0.000 1.310 366 N CA 0.487 53.596 53.050 0.097 0.000 0.877 366 N CB 0.228 38.752 38.487 0.062 0.000 1.096 366 N HN 0.620 nan 8.380 nan 0.000 0.484 367 W N 4.206 125.500 121.300 -0.010 0.000 2.355 367 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 367 W C 1.401 177.915 176.519 -0.008 0.000 1.206 367 W CA 1.279 58.611 57.345 -0.022 0.000 1.284 367 W CB -0.280 29.174 29.460 -0.009 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.199 115.747 114.554 -0.009 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.078 175.683 174.700 -0.158 0.000 1.035 368 T CA 2.172 64.228 62.100 -0.074 0.000 1.151 368 T CB -0.590 68.335 68.868 0.096 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.736 121.081 120.400 -0.092 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.099 178.306 176.300 -0.155 0.000 0.987 369 D CA 0.555 54.509 54.000 -0.076 0.000 0.829 369 D CB -0.504 40.288 40.800 -0.014 0.000 0.961 369 D HN 0.269 nan 8.370 nan 0.000 0.460 370 L N 0.095 121.161 121.223 -0.262 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.269 178.792 176.870 -0.578 0.000 1.071 370 L CA 0.871 55.495 54.840 -0.360 0.000 0.745 370 L CB -0.110 41.691 42.059 -0.430 0.000 0.892 370 L HN -0.023 nan 8.230 nan 0.000 0.431 371 I N -0.832 119.164 120.570 -0.956 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.207 178.134 176.117 -0.316 0.000 1.160 371 I CA 1.534 62.336 61.300 -0.830 0.000 1.445 371 I CB -0.235 37.163 38.000 -1.003 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.265 115.683 114.554 -0.226 0.000 2.777 372 T HA -0.039 4.311 4.350 0.000 0.000 0.266 372 T C 0.907 175.585 174.700 -0.036 0.000 1.040 372 T CA 1.195 63.246 62.100 -0.082 0.000 1.141 372 T CB -0.192 68.649 68.868 -0.046 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.834 119.512 118.700 -0.037 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.338 174.214 175.510 0.071 0.000 1.706 373 N CA -0.153 52.904 53.050 0.012 0.000 0.904 373 N CB 0.317 38.807 38.487 0.006 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.222 122.460 120.300 -0.103 0.000 2.623 374 Y HA -0.014 4.536 4.550 0.000 0.000 0.341 374 Y C 0.916 176.773 175.900 -0.072 0.000 1.292 374 Y CA -0.639 57.398 58.100 -0.105 0.000 1.840 374 Y CB -0.015 38.365 38.460 -0.134 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.677 118.405 115.700 0.047 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.823 172.687 174.600 -0.150 0.000 1.342 375 S CA -1.201 56.964 58.200 -0.058 0.000 1.005 375 S CB 1.239 64.421 63.200 -0.031 0.000 0.909 375 S HN 0.390 nan 8.310 nan 0.000 0.555 376 P HA -0.079 nan 4.420 nan 0.000 0.215 376 P C 1.843 179.063 177.300 -0.134 0.000 1.153 376 P CA 1.392 64.392 63.100 -0.168 0.000 0.853 376 P CB -0.120 31.506 31.700 -0.123 0.000 0.788 377 S N -0.808 114.833 115.700 -0.100 0.000 2.356 377 S HA -0.176 4.294 4.470 0.000 0.000 0.223 377 S C 1.992 176.533 174.600 -0.098 0.000 1.032 377 S CA 1.103 59.245 58.200 -0.096 0.000 1.005 377 S CB -0.540 62.601 63.200 -0.098 0.000 0.867 377 S HN -0.006 nan 8.310 nan 0.000 0.449 378 R N 0.757 121.227 120.500 -0.051 0.000 2.096 378 R HA -0.081 4.259 4.340 0.000 0.000 0.235 378 R C 2.446 178.876 176.300 0.216 0.000 1.127 378 R CA 1.521 57.666 56.100 0.075 0.000 0.968 378 R CB -0.641 29.806 30.300 0.244 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.023 121.237 120.200 0.024 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.116 177.708 176.600 -0.014 0.000 0.985 379 E CA 1.336 57.696 56.400 -0.068 0.000 0.801 379 E CB 0.120 29.511 29.700 -0.516 0.000 0.750 379 E HN 0.177 nan 8.360 nan 0.000 0.452 380 D N 0.446 120.819 120.400 -0.045 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.197 380 D C 1.706 178.048 176.300 0.071 0.000 0.987 380 D CA 0.720 54.709 54.000 -0.018 0.000 0.829 380 D CB -0.398 40.374 40.800 -0.046 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.612 119.353 118.700 0.068 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.025 177.754 175.510 0.365 0.000 1.024 381 N CA 0.299 53.434 53.050 0.142 0.000 0.852 381 N CB -0.174 38.224 38.487 -0.148 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.945 121.223 0.387 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.596 179.424 176.870 -0.070 0.000 1.077 382 L CA 1.433 56.330 54.840 0.095 0.000 0.747 382 L CB -0.383 41.639 42.059 -0.061 0.000 0.896 382 L HN 0.293 nan 8.230 nan 0.000 0.432 383 Q N -0.178 119.657 119.800 0.060 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.313 178.542 176.000 0.382 0.000 0.974 383 Q CA 1.570 57.481 55.803 0.181 0.000 0.840 383 Q CB -0.026 28.788 28.738 0.128 0.000 0.898 383 Q HN 0.338 nan 8.270 nan 0.000 0.430 384 R N -0.413 120.315 120.500 0.380 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.142 178.653 176.300 0.353 0.000 1.134 384 R CA 1.502 57.882 56.100 0.466 0.000 0.952 384 R CB -0.304 30.225 30.300 0.382 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.426 120.541 119.914 0.336 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.963 178.313 176.094 0.426 0.000 1.051 385 V CA 1.675 64.173 62.300 0.329 0.000 1.048 385 V CB -0.367 31.662 31.823 0.344 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.168 119.906 119.950 0.206 0.000 2.163 386 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 386 F C 2.539 178.447 175.800 0.179 0.000 1.094 386 F CA 1.392 59.500 58.000 0.179 0.000 1.290 386 F CB -0.314 38.862 39.000 0.293 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.203 114.670 114.554 0.532 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.023 176.844 174.700 0.202 0.000 1.039 387 T CA 1.146 63.511 62.100 0.441 0.000 1.142 387 T CB -0.503 68.666 68.868 0.502 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.634 121.649 119.914 0.167 0.000 2.358 388 V HA -0.135 3.985 4.120 0.000 0.000 0.246 388 V C 2.884 179.005 176.094 0.045 0.000 1.047 388 V CA 1.564 63.913 62.300 0.082 0.000 1.035 388 V CB -1.175 30.692 31.823 0.073 0.000 0.658 388 V HN 0.525 nan 8.190 nan 0.000 0.452 389 A N -0.689 122.156 122.820 0.043 0.000 1.933 389 A HA -0.241 4.079 4.320 0.000 0.000 0.218 389 A C 2.548 180.072 177.584 -0.100 0.000 1.175 389 A CA 2.241 54.256 52.037 -0.037 0.000 0.628 389 A CB -0.730 18.222 19.000 -0.079 0.000 0.814 389 A HN 0.485 nan 8.150 nan 0.000 0.444 390 S N -0.769 114.842 115.700 -0.149 0.000 2.402 390 S HA -0.045 4.425 4.470 0.000 0.000 0.229 390 S C 1.835 176.408 174.600 -0.045 0.000 1.021 390 S CA 1.121 59.196 58.200 -0.208 0.000 0.974 390 S CB -0.508 62.433 63.200 -0.432 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.940 121.527 120.570 0.028 0.000 2.286 391 I HA -0.094 4.076 4.170 0.000 0.000 0.245 391 I C 2.752 178.878 176.117 0.016 0.000 1.104 391 I CA 1.135 62.484 61.300 0.081 0.000 1.397 391 I CB -0.316 37.748 38.000 0.106 0.000 1.072 391 I HN 0.287 nan 8.210 nan 0.000 0.417 392 R N 0.523 121.018 120.500 -0.010 0.000 2.081 392 R HA -0.185 4.155 4.340 0.000 0.000 0.235 392 R C 2.336 178.617 176.300 -0.031 0.000 1.131 392 R CA 1.795 57.879 56.100 -0.026 0.000 0.960 392 R CB -0.280 30.003 30.300 -0.029 0.000 0.856 392 R HN 0.148 nan 8.270 nan 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