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 3gne_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVISTLDLNL LTKGGGSWNV DGVNMKKSAV TTFDGKRVVK AVYDKNSGTS DATA SEQUENCE ANPGVGGFSF SAVPDGLNKN AITFAWEVFY PKGFDFARGG KHGGTFIGHG DATA SEQUENCE AASGYQHSKT GASNRIMWQE KGGVIDYIYP PSDLKQKIPG LDPEGHGIGF DATA SEQUENCE FQDDFKNALK YDVWNRIEIG TKMNTFKNGI PQLDGESYVI VNGKKEVLKR DATA SEQUENCE INWSRSPDLL ISRFDWNTFF GGPLPSPKNQ VAYFTNFQMK KY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 V N 2.367 122.290 119.914 0.015 0.000 2.455 3 V HA 0.305 4.425 4.120 0.000 0.000 0.273 3 V C 1.568 177.681 176.094 0.032 0.000 1.045 3 V CA -0.316 62.001 62.300 0.028 0.000 0.976 3 V CB 0.750 32.598 31.823 0.042 0.000 0.993 3 V HN 0.193 nan 8.190 nan 0.000 0.475 4 I N 3.181 123.766 120.570 0.026 0.000 2.339 4 I HA 0.033 4.203 4.170 0.000 0.000 0.245 4 I C 0.974 177.142 176.117 0.085 0.000 1.096 4 I CA 0.946 62.264 61.300 0.029 0.000 1.408 4 I CB 0.214 38.203 38.000 -0.019 0.000 1.092 4 I HN 0.788 nan 8.210 nan 0.000 0.423 5 S N -1.212 114.585 115.700 0.161 0.000 2.565 5 S HA 0.497 4.967 4.470 0.000 0.000 0.269 5 S C -0.632 174.213 174.600 0.408 0.000 1.153 5 S CA -0.803 57.566 58.200 0.281 0.000 0.835 5 S CB 2.084 65.513 63.200 0.382 0.000 1.122 5 S HN -0.045 nan 8.310 nan 0.000 0.462 6 T N 2.281 117.002 114.554 0.278 0.000 2.824 6 T HA 0.518 4.868 4.350 0.000 0.000 0.282 6 T C -0.600 173.963 174.700 -0.228 0.000 0.993 6 T CA -0.497 61.667 62.100 0.108 0.000 0.967 6 T CB 1.141 70.029 68.868 0.034 0.000 0.960 6 T HN 0.736 nan 8.240 nan 0.000 0.441 7 L N 3.570 124.341 121.223 -0.754 0.000 2.462 7 L HA 0.300 4.640 4.340 0.000 0.000 0.272 7 L C 0.087 176.658 176.870 -0.499 0.000 1.166 7 L CA -0.060 54.099 54.840 -1.135 0.000 0.880 7 L CB 0.244 41.342 42.059 -1.603 0.000 1.142 7 L HN 0.509 nan 8.230 nan 0.000 0.473 8 D N 4.523 124.698 120.400 -0.375 0.000 2.365 8 D HA 0.088 4.728 4.640 0.000 0.000 0.237 8 D C 1.043 177.199 176.300 -0.239 0.000 1.190 8 D CA 0.049 53.914 54.000 -0.225 0.000 0.867 8 D CB 0.614 41.325 40.800 -0.148 0.000 1.050 8 D HN 0.678 nan 8.370 nan 0.000 0.491 9 L N 3.330 124.429 121.223 -0.206 0.000 2.362 9 L HA -0.090 4.250 4.340 0.000 0.000 0.219 9 L C 1.575 178.345 176.870 -0.167 0.000 1.134 9 L CA 0.620 55.334 54.840 -0.210 0.000 0.807 9 L CB -0.289 41.688 42.059 -0.137 0.000 0.927 9 L HN 0.417 nan 8.230 nan 0.000 0.447 10 N N -0.212 118.411 118.700 -0.128 0.000 2.550 10 N HA -0.057 4.683 4.740 0.000 0.000 0.186 10 N C 1.209 176.658 175.510 -0.102 0.000 1.110 10 N CA 0.437 53.427 53.050 -0.101 0.000 0.912 10 N CB 0.163 38.604 38.487 -0.077 0.000 0.968 10 N HN 0.338 nan 8.380 nan 0.000 0.448 11 L N 0.132 121.278 121.223 -0.128 0.000 2.769 11 L HA 0.169 4.509 4.340 0.000 0.000 0.240 11 L C 1.329 178.112 176.870 -0.144 0.000 1.163 11 L CA -0.148 54.625 54.840 -0.112 0.000 0.962 11 L CB 0.190 42.192 42.059 -0.094 0.000 1.258 11 L HN 0.168 nan 8.230 nan 0.000 0.513 12 L N 0.767 121.870 121.223 -0.199 0.000 2.079 12 L HA -0.172 4.168 4.340 0.000 0.000 0.210 12 L C 2.191 178.953 176.870 -0.180 0.000 1.081 12 L CA 2.402 57.078 54.840 -0.273 0.000 0.752 12 L CB -0.329 41.532 42.059 -0.330 0.000 0.896 12 L HN 0.404 nan 8.230 nan 0.000 0.433 13 T N -5.076 109.408 114.554 -0.118 0.000 3.176 13 T HA 0.193 4.544 4.350 0.000 0.000 0.263 13 T C 0.848 175.520 174.700 -0.046 0.000 1.021 13 T CA -0.276 61.784 62.100 -0.068 0.000 0.905 13 T CB -0.220 68.617 68.868 -0.051 0.000 1.057 13 T HN 0.352 nan 8.240 nan 0.000 0.558 14 K N 0.572 120.941 120.400 -0.052 0.000 2.506 14 K HA 0.516 4.836 4.320 0.000 0.000 0.204 14 K C 1.280 177.867 176.600 -0.021 0.000 1.045 14 K CA -0.105 56.162 56.287 -0.033 0.000 1.074 14 K CB 0.901 33.379 32.500 -0.038 0.000 0.842 14 K HN 0.321 nan 8.250 nan 0.000 0.514 15 G N 0.783 109.573 108.800 -0.016 0.000 2.213 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 15 G C 0.732 175.648 174.900 0.026 0.000 0.992 15 G CA -0.080 45.027 45.100 0.012 0.000 0.632 15 G HN 0.515 nan 8.290 nan 0.000 0.511 16 G N -0.235 108.554 108.800 -0.019 0.000 2.153 16 G HA2 0.280 4.240 3.960 0.000 0.000 0.252 16 G HA3 0.280 4.240 3.960 0.000 0.000 0.252 16 G C 1.954 176.880 174.900 0.043 0.000 0.994 16 G CA 0.711 45.795 45.100 -0.026 0.000 0.698 16 G HN 2.650 nan 8.290 nan 0.000 0.521 17 G N -0.225 108.597 108.800 0.036 0.000 2.634 17 G HA2 -0.099 3.861 3.960 0.000 0.000 0.309 17 G HA3 -0.099 3.861 3.960 0.000 0.000 0.309 17 G C 1.659 176.640 174.900 0.135 0.000 1.265 17 G CA 2.536 47.675 45.100 0.064 0.000 0.998 17 G HN 2.112 nan 8.290 nan 0.000 0.551 18 S N -1.021 114.790 115.700 0.184 0.000 2.603 18 S HA 0.013 4.483 4.470 0.000 0.000 0.229 18 S C 1.608 176.387 174.600 0.298 0.000 0.972 18 S CA 1.563 59.886 58.200 0.206 0.000 0.935 18 S CB -0.189 63.122 63.200 0.185 0.000 0.769 18 S HN 0.606 nan 8.310 nan 0.000 0.536 19 W N 2.329 123.662 121.300 0.055 0.000 2.678 19 W HA 0.313 4.973 4.660 -0.000 0.000 0.256 19 W C 0.280 176.852 176.519 0.090 0.000 1.280 19 W CA -0.458 56.941 57.345 0.091 0.000 1.345 19 W CB -1.185 28.329 29.460 0.090 0.000 1.118 19 W HN 0.399 nan 8.180 nan 0.000 0.629 20 N N -1.010 117.836 118.700 0.242 0.000 2.714 20 N HA -0.175 4.565 4.740 0.000 0.000 0.253 20 N C -0.814 174.801 175.510 0.176 0.000 1.024 20 N CA 0.052 53.195 53.050 0.155 0.000 0.726 20 N CB -1.608 36.945 38.487 0.110 0.000 0.908 20 N HN -0.224 nan 8.380 nan 0.000 0.542 21 V N 0.087 120.113 119.914 0.186 0.000 2.637 21 V HA 0.266 4.387 4.120 0.000 0.000 0.296 21 V C 0.603 176.771 176.094 0.122 0.000 1.046 21 V CA 0.378 62.790 62.300 0.188 0.000 1.066 21 V CB 1.474 33.331 31.823 0.057 0.000 0.968 21 V HN 0.323 nan 8.190 nan 0.000 0.483 22 D N 2.035 122.522 120.400 0.146 0.000 2.579 22 D HA 0.562 5.202 4.640 0.000 0.000 0.257 22 D C 0.532 176.894 176.300 0.103 0.000 1.176 22 D CA 0.389 54.443 54.000 0.091 0.000 0.914 22 D CB 1.928 42.765 40.800 0.061 0.000 1.431 22 D HN 0.813 nan 8.370 nan 0.000 0.454 23 G N 0.314 109.152 108.800 0.064 0.000 2.273 23 G HA2 -0.186 3.774 3.960 0.000 0.000 0.280 23 G HA3 -0.186 3.774 3.960 0.000 0.000 0.280 23 G C 0.126 175.084 174.900 0.098 0.000 1.047 23 G CA 0.443 45.575 45.100 0.054 0.000 0.869 23 G HN 0.437 nan 8.290 nan 0.000 0.502 24 V N 0.982 120.965 119.914 0.116 0.000 2.479 24 V HA 0.168 4.288 4.120 0.000 0.000 0.281 24 V C 0.647 176.819 176.094 0.130 0.000 1.031 24 V CA -0.262 62.136 62.300 0.165 0.000 1.038 24 V CB 0.926 32.810 31.823 0.102 0.000 0.981 24 V HN 0.447 nan 8.190 nan 0.000 0.478 25 N N 5.836 124.637 118.700 0.169 0.000 2.546 25 N HA 0.267 5.007 4.740 0.000 0.000 0.238 25 N C 0.541 176.171 175.510 0.200 0.000 0.984 25 N CA -0.575 52.556 53.050 0.134 0.000 0.935 25 N CB 1.629 40.174 38.487 0.097 0.000 1.122 25 N HN 0.533 nan 8.380 nan 0.000 0.510 26 M N 1.256 120.940 119.600 0.140 0.000 2.349 26 M HA 0.006 4.486 4.480 0.000 0.000 0.266 26 M C 1.006 177.372 176.300 0.110 0.000 1.076 26 M CA 1.018 56.392 55.300 0.124 0.000 1.126 26 M CB -0.688 31.931 32.600 0.033 0.000 1.392 26 M HN 0.466 nan 8.290 nan 0.000 0.440 27 K N 0.128 120.580 120.400 0.087 0.000 1.791 27 K HA -0.299 4.021 4.320 0.000 0.000 0.140 27 K C 0.771 177.397 176.600 0.044 0.000 1.312 27 K CA 1.895 58.225 56.287 0.071 0.000 0.382 27 K CB -1.216 31.344 32.500 0.100 0.000 0.635 27 K HN 0.169 nan 8.250 nan 0.000 0.838 28 K N 1.297 121.721 120.400 0.039 0.000 2.372 28 K HA 0.207 4.527 4.320 0.000 0.000 0.200 28 K C -0.105 176.490 176.600 -0.008 0.000 1.022 28 K CA -0.136 56.160 56.287 0.015 0.000 1.125 28 K CB 0.734 33.245 32.500 0.019 0.000 0.855 28 K HN 0.236 nan 8.250 nan 0.000 0.524 29 S N 0.863 116.555 115.700 -0.014 0.000 2.624 29 S HA 0.571 5.041 4.470 0.000 0.000 0.263 29 S C -0.154 174.379 174.600 -0.112 0.000 1.287 29 S CA -0.737 57.413 58.200 -0.084 0.000 0.990 29 S CB 1.372 64.496 63.200 -0.126 0.000 0.950 29 S HN 0.326 nan 8.310 nan 0.000 0.561 30 A N 0.683 123.413 122.820 -0.151 0.000 2.547 30 A HA 0.594 4.914 4.320 0.000 0.000 0.297 30 A C -1.028 176.477 177.584 -0.132 0.000 1.056 30 A CA -0.646 51.321 52.037 -0.117 0.000 0.688 30 A CB 0.853 19.821 19.000 -0.053 0.000 1.282 30 A HN 0.538 nan 8.150 nan 0.000 0.400 31 V N 1.734 121.572 119.914 -0.125 0.000 2.521 31 V HA 0.570 4.690 4.120 0.000 0.000 0.286 31 V C 0.776 176.851 176.094 -0.031 0.000 1.034 31 V CA 1.052 63.299 62.300 -0.089 0.000 1.045 31 V CB 0.717 32.475 31.823 -0.108 0.000 0.974 31 V HN 1.146 nan 8.190 nan 0.000 0.480 32 T N 3.272 117.834 114.554 0.014 0.000 2.648 32 T HA 0.422 4.772 4.350 0.000 0.000 0.304 32 T C -0.715 174.020 174.700 0.058 0.000 1.312 32 T CA -0.304 61.819 62.100 0.039 0.000 1.023 32 T CB 2.115 71.023 68.868 0.067 0.000 1.612 32 T HN 0.577 nan 8.240 nan 0.000 0.487 33 T N 1.963 116.554 114.554 0.061 0.000 2.797 33 T HA 0.725 5.075 4.350 0.000 0.000 0.279 33 T C -1.682 173.077 174.700 0.099 0.000 0.991 33 T CA -0.278 61.852 62.100 0.050 0.000 0.979 33 T CB 0.546 69.416 68.868 0.003 0.000 0.943 33 T HN 0.431 nan 8.240 nan 0.000 0.444 34 F N 2.970 122.848 119.950 -0.120 0.000 2.588 34 F HA 0.439 4.966 4.527 0.000 0.000 0.314 34 F C -0.097 175.604 175.800 -0.166 0.000 1.134 34 F CA -0.982 56.869 58.000 -0.247 0.000 0.961 34 F CB 1.558 40.212 39.000 -0.576 0.000 1.239 34 F HN 0.616 nan 8.300 nan 0.000 0.448 35 D N 4.254 124.075 120.400 -0.965 0.000 2.751 35 D HA -0.156 4.484 4.640 0.000 0.000 0.233 35 D C 1.045 177.180 176.300 -0.275 0.000 1.149 35 D CA 2.288 55.884 54.000 -0.673 0.000 0.682 35 D CB -1.098 39.282 40.800 -0.701 0.000 1.068 35 D HN 1.672 nan 8.370 nan 0.000 0.429 36 G N -0.843 107.827 108.800 -0.217 0.000 2.159 36 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 36 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 36 G C 0.294 175.110 174.900 -0.140 0.000 0.977 36 G CA 0.753 45.765 45.100 -0.147 0.000 0.652 36 G HN 0.634 nan 8.290 nan 0.000 0.531 37 K N -0.782 119.531 120.400 -0.145 0.000 2.328 37 K HA 0.662 4.982 4.320 0.000 0.000 0.246 37 K C -0.148 176.406 176.600 -0.077 0.000 0.955 37 K CA -1.224 54.966 56.287 -0.161 0.000 0.817 37 K CB 1.563 33.870 32.500 -0.321 0.000 1.208 37 K HN 0.042 nan 8.250 nan 0.000 0.432 38 R N 1.744 122.197 120.500 -0.078 0.000 2.267 38 R HA 0.227 4.567 4.340 0.000 0.000 0.319 38 R C -0.734 175.571 176.300 0.008 0.000 1.067 38 R CA -0.280 55.801 56.100 -0.032 0.000 0.936 38 R CB 0.289 30.559 30.300 -0.051 0.000 1.006 38 R HN 0.539 nan 8.270 nan 0.000 0.452 39 V N 1.185 121.146 119.914 0.078 0.000 3.141 39 V HA 0.697 4.817 4.120 0.000 0.000 0.312 39 V C -0.938 175.239 176.094 0.138 0.000 1.157 39 V CA -0.995 61.413 62.300 0.179 0.000 1.041 39 V CB 2.406 34.433 31.823 0.340 0.000 1.071 39 V HN 0.287 nan 8.190 nan 0.000 0.441 40 V N 1.928 121.958 119.914 0.192 0.000 2.370 40 V HA 0.436 4.556 4.120 0.000 0.000 0.279 40 V C 0.235 176.397 176.094 0.114 0.000 1.029 40 V CA -0.545 61.744 62.300 -0.018 0.000 0.870 40 V CB 1.267 32.842 31.823 -0.412 0.000 0.984 40 V HN 0.986 nan 8.190 nan 0.000 0.451 41 K N 4.279 124.698 120.400 0.032 0.000 2.292 41 K HA 0.525 4.845 4.320 0.000 0.000 0.290 41 K C 0.135 176.660 176.600 -0.125 0.000 1.083 41 K CA -0.304 55.941 56.287 -0.070 0.000 0.918 41 K CB 0.492 32.985 32.500 -0.012 0.000 1.089 41 K HN 0.842 nan 8.250 nan 0.000 0.473 42 A N 4.438 127.238 122.820 -0.033 0.000 2.347 42 A HA 0.285 4.605 4.320 0.000 0.000 0.287 42 A C -0.471 176.991 177.584 -0.204 0.000 1.199 42 A CA -0.621 51.428 52.037 0.021 0.000 0.851 42 A CB 0.639 19.886 19.000 0.412 0.000 1.118 42 A HN 0.513 nan 8.150 nan 0.000 0.525 43 V N 4.266 124.060 119.914 -0.199 0.000 2.350 43 V HA 0.259 4.379 4.120 0.000 0.000 0.276 43 V C -1.072 174.953 176.094 -0.114 0.000 1.028 43 V CA -0.149 62.089 62.300 -0.104 0.000 0.860 43 V CB 0.317 32.117 31.823 -0.037 0.000 0.990 43 V HN 0.725 nan 8.190 nan 0.000 0.453 44 Y N 2.580 123.003 120.300 0.206 0.000 2.402 44 Y HA 0.446 4.996 4.550 0.000 0.000 0.332 44 Y C 0.413 176.342 175.900 0.048 0.000 0.960 44 Y CA -1.114 57.109 58.100 0.205 0.000 1.228 44 Y CB 0.713 39.384 38.460 0.351 0.000 1.120 44 Y HN 0.565 nan 8.280 nan 0.000 0.491 45 D N 2.138 122.627 120.400 0.149 0.000 2.357 45 D HA 0.051 4.692 4.640 0.000 0.000 0.242 45 D C 0.051 176.347 176.300 -0.007 0.000 1.153 45 D CA -0.492 53.540 54.000 0.054 0.000 0.918 45 D CB 0.809 41.636 40.800 0.044 0.000 1.181 45 D HN 0.371 nan 8.370 nan 0.000 0.435 46 K N 1.128 121.500 120.400 -0.047 0.000 2.550 46 K HA -0.151 4.169 4.320 0.000 0.000 0.280 46 K C 0.413 176.978 176.600 -0.058 0.000 0.987 46 K CA 0.244 56.480 56.287 -0.085 0.000 1.048 46 K CB 0.072 32.534 32.500 -0.063 0.000 0.879 46 K HN 0.371 nan 8.250 nan 0.000 0.491 47 N N 1.170 119.823 118.700 -0.079 0.000 2.850 47 N HA -0.189 4.551 4.740 0.000 0.000 0.249 47 N C -1.406 174.107 175.510 0.004 0.000 1.060 47 N CA 1.226 54.255 53.050 -0.035 0.000 0.825 47 N CB -1.403 37.072 38.487 -0.020 0.000 1.132 47 N HN 0.664 nan 8.380 nan 0.000 0.564 48 S N -1.777 113.935 115.700 0.019 0.000 2.554 48 S HA 0.851 5.322 4.470 0.000 0.000 0.278 48 S C 0.990 175.706 174.600 0.193 0.000 1.242 48 S CA 0.397 58.664 58.200 0.112 0.000 1.051 48 S CB 2.534 65.843 63.200 0.181 0.000 0.986 48 S HN 0.589 nan 8.310 nan 0.000 0.502 49 G N 1.601 110.534 108.800 0.222 0.000 3.074 49 G HA2 0.433 4.393 3.960 0.000 0.000 0.127 49 G HA3 0.433 4.393 3.960 0.000 0.000 0.127 49 G C 0.002 175.000 174.900 0.164 0.000 1.216 49 G CA 0.150 45.447 45.100 0.329 0.000 1.390 49 G HN 1.158 nan 8.290 nan 0.000 0.676 50 T N -0.754 113.831 114.554 0.053 0.000 2.814 50 T HA 0.442 4.792 4.350 0.000 0.000 0.284 50 T C 1.972 176.597 174.700 -0.124 0.000 0.998 50 T CA 1.239 63.226 62.100 -0.189 0.000 0.935 50 T CB 1.048 69.856 68.868 -0.099 0.000 1.167 50 T HN 1.240 nan 8.240 nan 0.000 0.545 51 S N -0.091 115.520 115.700 -0.149 0.000 2.442 51 S HA -0.043 4.427 4.470 0.000 0.000 0.236 51 S C 2.241 176.814 174.600 -0.045 0.000 1.007 51 S CA 0.580 58.728 58.200 -0.087 0.000 0.965 51 S CB -1.149 61.999 63.200 -0.087 0.000 0.773 51 S HN 1.010 nan 8.310 nan 0.000 0.504 52 A N 1.977 124.776 122.820 -0.036 0.000 2.121 52 A HA 0.098 4.418 4.320 0.000 0.000 0.218 52 A C 0.837 178.417 177.584 -0.006 0.000 1.154 52 A CA 0.344 52.370 52.037 -0.018 0.000 0.679 52 A CB -0.317 18.675 19.000 -0.012 0.000 0.795 52 A HN 0.566 nan 8.150 nan 0.000 0.458 53 N N -0.228 118.473 118.700 0.001 0.000 2.443 53 N HA 0.306 5.046 4.740 0.000 0.000 0.295 53 N C -2.259 173.258 175.510 0.011 0.000 1.076 53 N CA -1.517 51.541 53.050 0.014 0.000 0.919 53 N CB 1.424 39.934 38.487 0.037 0.000 1.176 53 N HN 0.027 nan 8.380 nan 0.000 0.487 54 P HA 0.042 nan 4.420 nan 0.000 0.235 54 P C 0.671 177.980 177.300 0.016 0.000 1.177 54 P CA 0.402 63.506 63.100 0.008 0.000 0.785 54 P CB 0.375 32.078 31.700 0.004 0.000 0.885 55 G N 0.483 109.298 108.800 0.025 0.000 2.572 55 G HA2 0.357 4.317 3.960 0.000 0.000 0.261 55 G HA3 0.357 4.317 3.960 0.000 0.000 0.261 55 G C -0.536 174.397 174.900 0.056 0.000 1.197 55 G CA -0.298 44.823 45.100 0.034 0.000 0.870 55 G HN -0.066 nan 8.290 nan 0.000 0.548 56 V N 0.530 120.480 119.914 0.060 0.000 2.432 56 V HA 0.707 4.827 4.120 0.000 0.000 0.275 56 V C 0.824 176.992 176.094 0.123 0.000 1.043 56 V CA 0.399 62.745 62.300 0.076 0.000 0.925 56 V CB 0.756 32.612 31.823 0.055 0.000 0.985 56 V HN 1.100 nan 8.190 nan 0.000 0.466 57 G N 2.266 111.170 108.800 0.172 0.000 2.742 57 G HA2 0.700 4.660 3.960 0.000 0.000 0.296 57 G HA3 0.700 4.660 3.960 0.000 0.000 0.296 57 G C -0.237 174.820 174.900 0.262 0.000 1.436 57 G CA 0.363 45.621 45.100 0.262 0.000 0.928 57 G HN 1.351 nan 8.290 nan 0.000 0.520 58 G N -0.258 108.574 108.800 0.054 0.000 2.632 58 G HA2 0.451 4.411 3.960 0.000 0.000 0.224 58 G HA3 0.451 4.411 3.960 0.000 0.000 0.224 58 G C -0.246 174.839 174.900 0.309 0.000 1.341 58 G CA 0.488 45.645 45.100 0.096 0.000 0.880 58 G HN 2.314 nan 8.290 nan 0.000 0.566 59 F N -1.759 118.267 119.950 0.127 0.000 2.773 59 F HA 0.851 5.378 4.527 0.000 0.000 0.314 59 F C -0.206 175.720 175.800 0.210 0.000 1.160 59 F CA -0.163 57.932 58.000 0.159 0.000 0.920 59 F CB 1.405 40.508 39.000 0.171 0.000 1.323 59 F HN 1.698 nan 8.300 nan 0.000 0.457 60 S N 1.006 116.823 115.700 0.196 0.000 2.607 60 S HA 0.934 5.404 4.470 0.000 0.000 0.273 60 S C -1.370 173.398 174.600 0.280 0.000 1.148 60 S CA -0.608 57.606 58.200 0.024 0.000 0.833 60 S CB 2.410 65.570 63.200 -0.067 0.000 1.130 60 S HN 1.797 nan 8.310 nan 0.000 0.470 61 F N -1.449 118.514 119.950 0.022 0.000 2.770 61 F HA 0.820 5.347 4.527 -0.000 0.000 0.313 61 F C -0.896 174.877 175.800 -0.046 0.000 1.154 61 F CA -0.600 57.408 58.000 0.013 0.000 0.923 61 F CB 0.782 39.812 39.000 0.049 0.000 1.301 61 F HN 0.912 nan 8.300 nan 0.000 0.449 62 S N 1.302 117.091 115.700 0.149 0.000 2.638 62 S HA 1.014 5.484 4.470 0.000 0.000 0.302 62 S C -0.922 173.855 174.600 0.295 0.000 1.096 62 S CA -0.293 57.926 58.200 0.032 0.000 0.953 62 S CB 1.764 64.922 63.200 -0.070 0.000 1.107 62 S HN 1.948 nan 8.310 nan 0.000 0.503 63 A N 0.488 123.452 122.820 0.241 0.000 2.574 63 A HA 0.705 5.025 4.320 0.000 0.000 0.297 63 A C -1.331 176.336 177.584 0.138 0.000 1.062 63 A CA -0.751 51.466 52.037 0.300 0.000 0.686 63 A CB 1.585 20.926 19.000 0.568 0.000 1.285 63 A HN 1.210 nan 8.150 nan 0.000 0.403 64 V N 2.869 122.842 119.914 0.097 0.000 2.313 64 V HA 0.305 4.426 4.120 0.000 0.000 0.262 64 V C -2.629 173.470 176.094 0.009 0.000 1.011 64 V CA -1.251 61.079 62.300 0.049 0.000 0.858 64 V CB 0.730 32.582 31.823 0.048 0.000 1.104 64 V HN 0.698 nan 8.190 nan 0.000 0.456 65 P HA 0.202 nan 4.420 nan 0.000 0.271 65 P C -0.413 176.842 177.300 -0.075 0.000 1.218 65 P CA -0.238 62.755 63.100 -0.177 0.000 0.780 65 P CB 0.556 31.866 31.700 -0.651 0.000 0.901 66 D N 1.747 122.139 120.400 -0.013 0.000 2.458 66 D HA 0.256 4.896 4.640 0.000 0.000 0.243 66 D C 1.603 177.894 176.300 -0.015 0.000 1.146 66 D CA 1.377 55.381 54.000 0.005 0.000 0.877 66 D CB 0.031 40.853 40.800 0.037 0.000 1.176 66 D HN 0.687 nan 8.370 nan 0.000 0.461 67 G N 1.293 110.084 108.800 -0.015 0.000 2.195 67 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 67 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 67 G C 0.267 175.138 174.900 -0.048 0.000 0.990 67 G CA -0.072 45.014 45.100 -0.025 0.000 0.639 67 G HN 0.525 nan 8.290 nan 0.000 0.514 68 L N 2.136 123.329 121.223 -0.050 0.000 2.584 68 L HA 0.476 4.816 4.340 0.000 0.000 0.272 68 L C 0.295 177.152 176.870 -0.021 0.000 1.195 68 L CA -0.496 54.319 54.840 -0.041 0.000 0.920 68 L CB 0.341 42.405 42.059 0.008 0.000 1.173 68 L HN 0.264 nan 8.230 nan 0.000 0.489 69 N N 4.391 123.072 118.700 -0.032 0.000 2.406 69 N HA 0.086 4.826 4.740 0.000 0.000 0.251 69 N C 0.434 175.939 175.510 -0.008 0.000 1.069 69 N CA 0.050 53.090 53.050 -0.016 0.000 0.947 69 N CB 0.785 39.261 38.487 -0.018 0.000 1.111 69 N HN 0.690 nan 8.380 nan 0.000 0.497 70 K N 2.607 123.010 120.400 0.005 0.000 2.439 70 K HA -0.008 4.312 4.320 0.000 0.000 0.197 70 K C 0.614 177.213 176.600 -0.001 0.000 1.041 70 K CA 0.907 57.201 56.287 0.012 0.000 0.970 70 K CB 0.257 32.772 32.500 0.024 0.000 0.773 70 K HN 0.553 nan 8.250 nan 0.000 0.479 71 N N -0.244 118.451 118.700 -0.009 0.000 2.405 71 N HA 0.064 4.804 4.740 0.000 0.000 0.175 71 N C -0.589 174.864 175.510 -0.095 0.000 1.051 71 N CA 0.135 53.171 53.050 -0.023 0.000 0.899 71 N CB 0.853 39.340 38.487 0.000 0.000 1.000 71 N HN 0.040 nan 8.380 nan 0.000 0.451 72 A N 0.521 123.284 122.820 -0.095 0.000 2.530 72 A HA 0.616 4.936 4.320 0.000 0.000 0.297 72 A C -1.852 175.709 177.584 -0.038 0.000 1.059 72 A CA -0.405 51.530 52.037 -0.169 0.000 0.782 72 A CB 0.723 19.567 19.000 -0.260 0.000 1.301 72 A HN 0.018 nan 8.150 nan 0.000 0.394 73 I N 0.629 121.200 120.570 0.003 0.000 2.984 73 I HA 0.729 4.900 4.170 0.000 0.000 0.303 73 I C -0.630 175.481 176.117 -0.011 0.000 1.381 73 I CA 0.344 61.627 61.300 -0.028 0.000 0.988 73 I CB 2.568 40.499 38.000 -0.115 0.000 1.307 73 I HN 0.624 nan 8.210 nan 0.000 0.460 74 T N 5.128 119.582 114.554 -0.167 0.000 2.863 74 T HA 0.671 5.021 4.350 0.000 0.000 0.285 74 T C -1.191 173.280 174.700 -0.382 0.000 1.009 74 T CA -0.146 61.858 62.100 -0.159 0.000 0.989 74 T CB 0.742 69.563 68.868 -0.078 0.000 1.004 74 T HN 0.203 nan 8.240 nan 0.000 0.455 75 F N 1.415 121.424 119.950 0.098 0.000 2.522 75 F HA 0.784 5.311 4.527 0.000 0.000 0.324 75 F C 0.332 176.252 175.800 0.199 0.000 1.077 75 F CA -0.693 57.399 58.000 0.154 0.000 0.944 75 F CB 1.832 40.926 39.000 0.158 0.000 1.175 75 F HN 0.688 nan 8.300 nan 0.000 0.468 76 A N 2.240 125.315 122.820 0.425 0.000 2.556 76 A HA 0.901 5.221 4.320 0.000 0.000 0.294 76 A C -2.093 175.697 177.584 0.343 0.000 1.091 76 A CA -0.659 51.439 52.037 0.103 0.000 0.704 76 A CB 1.286 20.306 19.000 0.032 0.000 1.300 76 A HN 0.925 nan 8.150 nan 0.000 0.406 77 W N -0.344 121.025 121.300 0.114 0.000 2.989 77 W HA 0.746 5.406 4.660 0.001 0.000 0.344 77 W C -1.152 175.370 176.519 0.007 0.000 1.233 77 W CA -0.585 56.679 57.345 -0.134 0.000 1.187 77 W CB 0.581 29.756 29.460 -0.475 0.000 1.443 77 W HN 0.666 nan 8.180 nan 0.000 0.573 78 E N 0.854 121.179 120.200 0.208 0.000 2.256 78 E HA 0.645 4.995 4.350 0.000 0.000 0.267 78 E C -1.697 175.169 176.600 0.442 0.000 0.892 78 E CA -1.399 55.175 56.400 0.290 0.000 0.775 78 E CB 3.177 33.018 29.700 0.236 0.000 1.207 78 E HN 0.398 nan 8.360 nan 0.000 0.420 79 V N 3.374 123.495 119.914 0.345 0.000 2.760 79 V HA 0.529 4.649 4.120 0.000 0.000 0.309 79 V C -1.919 174.041 176.094 -0.222 0.000 1.077 79 V CA -0.649 61.590 62.300 -0.101 0.000 0.910 79 V CB 1.447 33.015 31.823 -0.426 0.000 1.008 79 V HN 0.683 nan 8.190 nan 0.000 0.424 80 F N 6.997 126.520 119.950 -0.712 0.000 2.449 80 F HA 0.671 5.198 4.527 0.000 0.000 0.342 80 F C -1.343 174.028 175.800 -0.715 0.000 1.127 80 F CA -0.533 56.998 58.000 -0.782 0.000 0.975 80 F CB 1.318 39.528 39.000 -1.317 0.000 1.146 80 F HN 0.551 nan 8.300 nan 0.000 0.444 81 Y N 6.874 126.955 120.300 -0.365 0.000 2.417 81 Y HA 0.387 4.937 4.550 0.000 0.000 0.336 81 Y C -2.260 173.590 175.900 -0.083 0.000 0.961 81 Y CA -2.879 55.035 58.100 -0.311 0.000 1.215 81 Y CB 0.576 38.816 38.460 -0.367 0.000 1.120 81 Y HN 0.465 nan 8.280 nan 0.000 0.499 82 P HA -0.038 nan 4.420 nan 0.000 0.267 82 P C -0.265 177.096 177.300 0.102 0.000 1.200 82 P CA -0.403 62.862 63.100 0.274 0.000 0.772 82 P CB 0.657 32.544 31.700 0.313 0.000 0.855 83 K N 2.002 122.368 120.400 -0.058 0.000 2.543 83 K HA 0.065 4.385 4.320 0.000 0.000 0.279 83 K C 1.201 177.552 176.600 -0.415 0.000 1.001 83 K CA 1.437 57.463 56.287 -0.436 0.000 1.088 83 K CB -0.769 31.604 32.500 -0.211 0.000 0.863 83 K HN 0.796 nan 8.250 nan 0.000 0.488 84 G N 3.713 112.074 108.800 -0.732 0.000 2.213 84 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 84 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 84 G C 0.032 174.834 174.900 -0.163 0.000 0.992 84 G CA -0.059 44.852 45.100 -0.316 0.000 0.632 84 G HN 0.645 nan 8.290 nan 0.000 0.511 85 F N 2.569 122.375 119.950 -0.239 0.000 2.607 85 F HA 0.454 4.981 4.527 0.000 0.000 0.374 85 F C 0.378 176.025 175.800 -0.256 0.000 1.104 85 F CA 0.279 58.169 58.000 -0.184 0.000 1.296 85 F CB 0.749 39.640 39.000 -0.182 0.000 1.085 85 F HN 0.065 nan 8.300 nan 0.000 0.584 86 D N 5.899 125.943 120.400 -0.593 0.000 2.392 86 D HA 0.106 4.746 4.640 0.000 0.000 0.228 86 D C 0.305 176.505 176.300 -0.168 0.000 1.074 86 D CA -0.302 53.541 54.000 -0.262 0.000 0.838 86 D CB 0.353 41.042 40.800 -0.185 0.000 1.067 86 D HN 0.428 nan 8.370 nan 0.000 0.511 87 F N 2.990 123.088 119.950 0.246 0.000 2.699 87 F HA 0.134 4.661 4.527 0.000 0.000 0.298 87 F C 2.029 178.155 175.800 0.542 0.000 1.154 87 F CA 0.560 58.789 58.000 0.381 0.000 1.457 87 F CB -0.605 38.513 39.000 0.196 0.000 1.106 87 F HN 0.599 nan 8.300 nan 0.000 0.585 88 A N 0.997 124.117 122.820 0.501 0.000 5.391 88 A HA -0.356 3.964 4.320 0.000 0.000 0.315 88 A C 1.442 179.198 177.584 0.287 0.000 1.874 88 A CA 1.753 54.013 52.037 0.370 0.000 0.714 88 A CB -1.156 18.126 19.000 0.470 0.000 1.335 88 A HN 0.441 nan 8.150 nan 0.000 0.382 89 R N 0.715 121.331 120.500 0.193 0.000 2.700 89 R HA 0.469 4.810 4.340 0.000 0.000 0.377 89 R C 0.525 176.768 176.300 -0.094 0.000 1.130 89 R CA 0.766 56.899 56.100 0.056 0.000 1.055 89 R CB 0.350 30.661 30.300 0.017 0.000 1.387 89 R HN 2.269 nan 8.270 nan 0.000 0.580 90 G N -0.659 108.035 108.800 -0.177 0.000 2.479 90 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 90 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 90 G C -0.558 173.431 174.900 -1.518 0.000 1.295 90 G CA -0.733 43.862 45.100 -0.841 0.000 0.922 90 G HN 0.452 nan 8.290 nan 0.000 0.582 91 G N -0.986 106.426 108.800 -2.312 0.000 2.430 91 G HA2 0.699 4.659 3.960 0.000 0.000 0.300 91 G HA3 0.699 4.659 3.960 0.000 0.000 0.300 91 G C -1.698 172.200 174.900 -1.670 0.000 1.330 91 G CA -0.379 43.305 45.100 -2.359 0.000 0.813 91 G HN 0.745 nan 8.290 nan 0.000 0.487 92 K N -0.351 119.318 120.400 -1.218 0.000 2.156 92 K HA 0.674 4.994 4.320 0.000 0.000 0.254 92 K C 0.474 176.942 176.600 -0.220 0.000 0.950 92 K CA -0.630 55.207 56.287 -0.751 0.000 0.849 92 K CB 1.638 33.476 32.500 -1.102 0.000 1.100 92 K HN 0.660 nan 8.250 nan 0.000 0.434 93 H N -0.381 118.494 119.070 -0.325 0.000 2.320 93 H HA 0.436 4.992 4.556 0.000 0.000 0.321 93 H C 0.595 174.999 175.328 -1.540 0.000 1.141 93 H CA -0.173 55.433 56.048 -0.737 0.000 1.670 93 H CB 0.925 30.717 29.762 0.051 0.000 1.515 93 H HN 0.644 nan 8.280 nan 0.000 0.638 94 G N -1.385 107.021 108.800 -0.657 0.000 2.340 94 G HA2 0.446 4.406 3.960 0.000 0.000 0.299 94 G HA3 0.446 4.406 3.960 0.000 0.000 0.299 94 G C -1.005 173.888 174.900 -0.012 0.000 1.291 94 G CA -0.035 44.707 45.100 -0.597 0.000 0.841 94 G HN 0.706 nan 8.290 nan 0.000 0.500 95 G N -2.066 106.698 108.800 -0.059 0.000 2.392 95 G HA2 0.593 4.553 3.960 0.000 0.000 0.260 95 G HA3 0.593 4.553 3.960 0.000 0.000 0.260 95 G C -1.231 173.783 174.900 0.190 0.000 1.226 95 G CA 0.515 45.788 45.100 0.288 0.000 0.913 95 G HN 1.146 nan 8.290 nan 0.000 0.483 96 T N 0.647 115.317 114.554 0.193 0.000 2.855 96 T HA 0.690 5.040 4.350 0.000 0.000 0.281 96 T C -1.345 173.369 174.700 0.024 0.000 1.007 96 T CA 0.013 62.212 62.100 0.165 0.000 1.009 96 T CB 1.154 70.121 68.868 0.165 0.000 0.983 96 T HN 0.291 nan 8.240 nan 0.000 0.455 97 F N 1.964 121.872 119.950 -0.070 0.000 2.480 97 F HA 0.667 5.195 4.527 0.000 0.000 0.329 97 F C -0.133 175.630 175.800 -0.062 0.000 1.091 97 F CA -1.242 56.717 58.000 -0.070 0.000 0.972 97 F CB 1.156 40.116 39.000 -0.067 0.000 1.150 97 F HN 0.304 nan 8.300 nan 0.000 0.467 98 I N 1.761 122.367 120.570 0.061 0.000 2.474 98 I HA 0.708 4.878 4.170 0.000 0.000 0.294 98 I C 0.492 176.672 176.117 0.106 0.000 1.005 98 I CA -0.174 61.149 61.300 0.039 0.000 1.113 98 I CB 1.188 39.176 38.000 -0.020 0.000 1.289 98 I HN 0.768 nan 8.210 nan 0.000 0.436 99 G N 4.186 113.051 108.800 0.109 0.000 2.539 99 G HA2 -0.174 3.786 3.960 0.000 0.000 0.256 99 G HA3 -0.174 3.786 3.960 0.000 0.000 0.256 99 G C -0.530 174.475 174.900 0.176 0.000 1.233 99 G CA 0.419 45.589 45.100 0.116 0.000 0.936 99 G HN 1.256 nan 8.290 nan 0.000 0.571 100 H N -1.913 117.205 119.070 0.080 0.000 2.977 100 H HA 0.795 5.351 4.556 0.000 0.000 0.350 100 H C 0.282 175.655 175.328 0.074 0.000 1.238 100 H CA -0.005 56.083 56.048 0.066 0.000 1.124 100 H CB 1.520 31.304 29.762 0.037 0.000 1.866 100 H HN 2.644 nan 8.280 nan 0.000 0.550 101 G N -0.717 108.151 108.800 0.113 0.000 2.619 101 G HA2 0.412 4.373 3.960 0.000 0.000 0.686 101 G HA3 0.412 4.373 3.960 0.000 0.000 0.686 101 G C -0.306 174.634 174.900 0.067 0.000 1.256 101 G CA -0.405 44.724 45.100 0.048 0.000 0.826 101 G HN 1.311 nan 8.290 nan 0.000 0.619 102 A N -0.126 122.724 122.820 0.050 0.000 2.531 102 A HA 0.724 5.044 4.320 0.000 0.000 0.236 102 A C 1.136 178.740 177.584 0.035 0.000 1.062 102 A CA 1.297 53.356 52.037 0.037 0.000 0.760 102 A CB 0.448 19.457 19.000 0.015 0.000 0.995 102 A HN 2.637 nan 8.150 nan 0.000 0.501 103 A N 1.807 124.628 122.820 0.001 0.000 3.241 103 A HA 0.578 4.898 4.320 0.000 0.000 0.198 103 A C -0.036 177.187 177.584 -0.601 0.000 1.003 103 A CA 0.495 52.451 52.037 -0.135 0.000 1.134 103 A CB -0.542 18.430 19.000 -0.047 0.000 1.289 103 A HN 2.408 nan 8.150 nan 0.000 0.623 104 S N -2.299 112.930 115.700 -0.785 0.000 2.663 104 S HA 0.602 5.072 4.470 0.000 0.000 0.264 104 S C 0.645 174.979 174.600 -0.444 0.000 1.112 104 S CA 0.212 57.756 58.200 -1.093 0.000 0.823 104 S CB 0.329 63.334 63.200 -0.326 0.000 1.111 104 S HN 2.096 nan 8.310 nan 0.000 0.476 105 G N -0.112 108.598 108.800 -0.149 0.000 2.221 105 G HA2 -0.191 3.769 3.960 0.000 0.000 0.265 105 G HA3 -0.191 3.769 3.960 0.000 0.000 0.265 105 G C 0.374 175.407 174.900 0.220 0.000 1.041 105 G CA 0.786 45.925 45.100 0.064 0.000 0.807 105 G HN 2.224 nan 8.290 nan 0.000 0.502 106 Y N -2.000 118.404 120.300 0.172 0.000 4.490 106 Y HA -0.246 4.304 4.550 -0.000 0.000 0.233 106 Y C 0.557 176.524 175.900 0.113 0.000 1.101 106 Y CA 1.923 60.101 58.100 0.130 0.000 2.010 106 Y CB -1.349 37.114 38.460 0.005 0.000 1.622 106 Y HN 0.723 nan 8.280 nan 0.000 0.675 107 Q N -0.287 119.557 119.800 0.073 0.000 2.394 107 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 107 Q C -0.914 175.016 176.000 -0.117 0.000 1.089 107 Q CA -0.920 54.898 55.803 0.026 0.000 0.812 107 Q CB 2.292 31.049 28.738 0.032 0.000 1.353 107 Q HN 0.391 nan 8.270 nan 0.000 0.438 108 H N -0.574 118.539 119.070 0.072 0.000 2.855 108 H HA 0.687 5.243 4.556 0.000 0.000 0.363 108 H C -0.904 174.444 175.328 0.035 0.000 1.185 108 H CA -0.550 55.544 56.048 0.078 0.000 1.174 108 H CB 2.093 31.868 29.762 0.022 0.000 1.857 108 H HN 0.692 nan 8.280 nan 0.000 0.565 109 S N -0.612 115.181 115.700 0.155 0.000 2.607 109 S HA 0.318 4.788 4.470 0.000 0.000 0.273 109 S C 0.082 174.707 174.600 0.042 0.000 1.148 109 S CA -1.154 57.087 58.200 0.067 0.000 0.833 109 S CB 2.116 65.331 63.200 0.023 0.000 1.130 109 S HN 0.641 nan 8.310 nan 0.000 0.470 110 K N 0.431 120.836 120.400 0.009 0.000 2.283 110 K HA -0.007 4.313 4.320 0.000 0.000 0.202 110 K C 1.348 177.936 176.600 -0.021 0.000 1.048 110 K CA 1.599 57.886 56.287 0.001 0.000 0.948 110 K CB -0.319 32.181 32.500 0.000 0.000 0.742 110 K HN 0.855 nan 8.250 nan 0.000 0.458 111 T N -2.849 111.648 114.554 -0.095 0.000 3.023 111 T HA 0.185 4.535 4.350 0.000 0.000 0.253 111 T C 0.643 175.255 174.700 -0.148 0.000 1.038 111 T CA -0.357 61.624 62.100 -0.198 0.000 0.962 111 T CB 0.916 69.439 68.868 -0.575 0.000 1.018 111 T HN 0.081 nan 8.240 nan 0.000 0.521 112 G N 0.103 108.874 108.800 -0.048 0.000 2.524 112 G HA2 0.756 4.716 3.960 0.000 0.000 0.310 112 G HA3 0.756 4.716 3.960 0.000 0.000 0.310 112 G C -1.287 173.666 174.900 0.089 0.000 1.279 112 G CA -0.581 44.535 45.100 0.027 0.000 0.974 112 G HN 0.575 nan 8.290 nan 0.000 0.484 113 A N 0.332 123.209 122.820 0.095 0.000 2.594 113 A HA 0.961 5.281 4.320 0.000 0.000 0.291 113 A C -0.272 177.232 177.584 -0.134 0.000 1.105 113 A CA -0.069 52.035 52.037 0.112 0.000 0.694 113 A CB 1.711 20.922 19.000 0.352 0.000 1.291 113 A HN 2.127 nan 8.150 nan 0.000 0.410 114 S N 0.276 115.871 115.700 -0.175 0.000 2.556 114 S HA 0.729 5.199 4.470 0.000 0.000 0.271 114 S C -1.337 173.173 174.600 -0.150 0.000 1.135 114 S CA -0.743 57.097 58.200 -0.600 0.000 0.858 114 S CB 1.809 64.085 63.200 -1.541 0.000 1.114 114 S HN 0.924 nan 8.310 nan 0.000 0.468 115 N N 0.583 119.167 118.700 -0.192 0.000 2.540 115 N HA 0.465 5.205 4.740 0.000 0.000 0.275 115 N C -1.237 174.334 175.510 0.101 0.000 1.053 115 N CA -0.296 52.791 53.050 0.062 0.000 0.876 115 N CB 1.097 39.556 38.487 -0.046 0.000 1.284 115 N HN 0.676 nan 8.380 nan 0.000 0.518 116 R N 2.159 122.768 120.500 0.181 0.000 2.854 116 R HA 0.556 4.896 4.340 0.000 0.000 0.271 116 R C -0.322 176.152 176.300 0.289 0.000 0.994 116 R CA -0.995 55.239 56.100 0.224 0.000 0.945 116 R CB 1.781 32.187 30.300 0.177 0.000 1.194 116 R HN 0.377 nan 8.270 nan 0.000 0.476 117 I N 2.711 123.476 120.570 0.324 0.000 2.365 117 I HA 0.270 4.440 4.170 0.000 0.000 0.291 117 I C 0.212 176.368 176.117 0.065 0.000 1.004 117 I CA 0.077 61.543 61.300 0.277 0.000 1.311 117 I CB 1.163 39.479 38.000 0.527 0.000 1.401 117 I HN 0.513 nan 8.210 nan 0.000 0.491 118 M N 5.603 125.175 119.600 -0.047 0.000 2.528 118 M HA 0.310 4.790 4.480 0.000 0.000 0.321 118 M C -0.664 175.519 176.300 -0.196 0.000 1.153 118 M CA -0.778 54.358 55.300 -0.273 0.000 0.951 118 M CB 2.442 34.768 32.600 -0.457 0.000 1.705 118 M HN 0.608 nan 8.290 nan 0.000 0.451 119 W N 1.760 122.846 121.300 -0.357 0.000 2.213 119 W HA 0.594 5.254 4.660 0.000 0.000 0.356 119 W C -1.033 175.333 176.519 -0.254 0.000 1.273 119 W CA -0.330 56.833 57.345 -0.304 0.000 1.391 119 W CB 0.455 29.751 29.460 -0.273 0.000 1.187 119 W HN 0.422 nan 8.180 nan 0.000 0.649 120 Q N 0.353 120.150 119.800 -0.006 0.000 2.683 120 Q HA 0.213 4.553 4.340 0.000 0.000 0.302 120 Q C -0.855 175.168 176.000 0.038 0.000 1.042 120 Q CA -1.216 54.536 55.803 -0.084 0.000 0.773 120 Q CB 1.455 30.148 28.738 -0.074 0.000 1.508 120 Q HN 0.663 nan 8.270 nan 0.000 0.459 121 E N 1.066 121.281 120.200 0.024 0.000 2.534 121 E HA -0.125 4.225 4.350 0.000 0.000 0.264 121 E C -0.392 176.202 176.600 -0.009 0.000 0.981 121 E CA 0.651 57.096 56.400 0.075 0.000 0.948 121 E CB 0.174 29.902 29.700 0.046 0.000 0.934 121 E HN 0.396 nan 8.360 nan 0.000 0.459 122 K N 0.930 121.354 120.400 0.041 0.000 3.209 122 K HA -0.265 4.055 4.320 0.000 0.000 0.289 122 K C 0.620 176.974 176.600 -0.410 0.000 1.191 122 K CA 0.429 56.690 56.287 -0.043 0.000 0.851 122 K CB -1.754 30.738 32.500 -0.012 0.000 1.242 122 K HN 1.027 nan 8.250 nan 0.000 0.480 123 G N -1.134 107.058 108.800 -1.013 0.000 2.136 123 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 123 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 123 G C 0.423 174.964 174.900 -0.597 0.000 0.989 123 G CA 0.182 44.399 45.100 -1.471 0.000 0.682 123 G HN 0.734 nan 8.290 nan 0.000 0.522 124 G N -1.548 107.066 108.800 -0.309 0.000 2.651 124 G HA2 0.636 4.596 3.960 0.000 0.000 0.260 124 G HA3 0.636 4.596 3.960 0.000 0.000 0.260 124 G C -0.226 174.637 174.900 -0.061 0.000 1.216 124 G CA 0.262 45.299 45.100 -0.105 0.000 0.913 124 G HN 1.090 nan 8.290 nan 0.000 0.535 125 V N 0.387 120.330 119.914 0.049 0.000 2.925 125 V HA 0.624 4.744 4.120 0.000 0.000 0.311 125 V C -0.076 176.113 176.094 0.159 0.000 1.104 125 V CA -0.543 61.771 62.300 0.023 0.000 0.954 125 V CB 1.674 33.410 31.823 -0.144 0.000 1.022 125 V HN 0.861 nan 8.190 nan 0.000 0.427 126 I N -0.926 119.718 120.570 0.122 0.000 2.969 126 I HA 0.718 4.888 4.170 0.000 0.000 0.307 126 I C -1.025 175.240 176.117 0.246 0.000 1.149 126 I CA -0.807 60.633 61.300 0.233 0.000 1.008 126 I CB 2.227 40.305 38.000 0.130 0.000 1.232 126 I HN 0.471 nan 8.210 nan 0.000 0.435 127 D N 2.135 122.724 120.400 0.314 0.000 2.345 127 D HA 0.262 4.902 4.640 0.000 0.000 0.247 127 D C -1.686 174.806 176.300 0.321 0.000 1.108 127 D CA 0.615 54.785 54.000 0.284 0.000 0.894 127 D CB 0.791 41.681 40.800 0.150 0.000 1.203 127 D HN 0.533 nan 8.370 nan 0.000 0.430 128 Y N 3.977 124.373 120.300 0.159 0.000 2.322 128 Y HA 0.417 4.967 4.550 -0.000 0.000 0.324 128 Y C -1.177 174.840 175.900 0.195 0.000 1.027 128 Y CA -0.891 57.290 58.100 0.135 0.000 1.179 128 Y CB 0.557 39.061 38.460 0.074 0.000 1.136 128 Y HN 0.309 nan 8.280 nan 0.000 0.449 129 I N 6.521 127.041 120.570 -0.083 0.000 2.433 129 I HA 0.260 4.430 4.170 0.000 0.000 0.292 129 I C -1.294 174.763 176.117 -0.099 0.000 1.001 129 I CA -1.055 60.262 61.300 0.027 0.000 1.119 129 I CB 1.534 39.612 38.000 0.129 0.000 1.289 129 I HN 0.492 nan 8.210 nan 0.000 0.438 130 Y N 7.480 127.678 120.300 -0.171 0.000 2.417 130 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 130 Y C -2.159 173.755 175.900 0.023 0.000 0.961 130 Y CA -2.372 55.661 58.100 -0.111 0.000 1.215 130 Y CB 1.036 39.354 38.460 -0.236 0.000 1.120 130 Y HN 0.316 nan 8.280 nan 0.000 0.499 131 P HA 0.311 nan 4.420 nan 0.000 0.281 131 P C -2.851 174.535 177.300 0.143 0.000 1.264 131 P CA -2.368 60.779 63.100 0.078 0.000 0.824 131 P CB 1.431 33.091 31.700 -0.065 0.000 1.092 132 P HA 0.129 nan 4.420 nan 0.000 0.271 132 P C -0.076 177.244 177.300 0.034 0.000 1.218 132 P CA 0.231 63.385 63.100 0.089 0.000 0.780 132 P CB 0.151 31.894 31.700 0.071 0.000 0.901 133 S N 1.685 117.409 115.700 0.040 0.000 2.563 133 S HA 0.014 4.484 4.470 0.000 0.000 0.284 133 S C 0.573 175.160 174.600 -0.021 0.000 1.331 133 S CA 0.531 58.720 58.200 -0.018 0.000 1.047 133 S CB -0.538 62.665 63.200 0.005 0.000 0.859 133 S HN 0.739 nan 8.310 nan 0.000 0.514 134 D N -0.166 120.208 120.400 -0.043 0.000 2.723 134 D HA -0.175 4.465 4.640 0.000 0.000 0.236 134 D C -1.019 175.270 176.300 -0.019 0.000 1.138 134 D CA 0.510 54.492 54.000 -0.030 0.000 0.676 134 D CB -1.118 39.673 40.800 -0.016 0.000 1.069 134 D HN 0.301 nan 8.370 nan 0.000 0.430 135 L N 0.154 121.359 121.223 -0.029 0.000 2.409 135 L HA 0.549 4.889 4.340 0.000 0.000 0.272 135 L C -0.456 176.387 176.870 -0.044 0.000 0.980 135 L CA -1.028 53.800 54.840 -0.021 0.000 0.826 135 L CB 1.477 43.532 42.059 -0.005 0.000 1.268 135 L HN -0.025 nan 8.230 nan 0.000 0.407 136 K N 3.166 123.542 120.400 -0.040 0.000 2.485 136 K HA 0.269 4.589 4.320 0.000 0.000 0.277 136 K C -0.783 175.771 176.600 -0.077 0.000 0.990 136 K CA 0.534 56.789 56.287 -0.053 0.000 0.994 136 K CB 0.408 32.883 32.500 -0.042 0.000 0.906 136 K HN 0.597 nan 8.250 nan 0.000 0.488 137 Q N 2.325 122.076 119.800 -0.083 0.000 2.423 137 Q HA 0.230 4.570 4.340 0.000 0.000 0.278 137 Q C -0.021 175.930 176.000 -0.082 0.000 1.097 137 Q CA -0.573 55.168 55.803 -0.103 0.000 0.809 137 Q CB 1.698 30.367 28.738 -0.114 0.000 1.391 137 Q HN 0.764 nan 8.270 nan 0.000 0.428 138 K N -0.172 120.177 120.400 -0.085 0.000 2.367 138 K HA 0.312 4.632 4.320 0.000 0.000 0.195 138 K C 0.434 177.003 176.600 -0.051 0.000 1.060 138 K CA 0.024 56.274 56.287 -0.062 0.000 1.022 138 K CB 0.455 32.920 32.500 -0.058 0.000 0.894 138 K HN 0.390 nan 8.250 nan 0.000 0.540 139 I N 4.322 124.856 120.570 -0.059 0.000 2.517 139 I HA 0.104 4.274 4.170 0.000 0.000 0.285 139 I C -2.189 173.930 176.117 0.003 0.000 1.106 139 I CA -2.243 59.045 61.300 -0.020 0.000 1.402 139 I CB 0.422 38.403 38.000 -0.032 0.000 1.399 139 I HN -0.060 nan 8.210 nan 0.000 0.535 140 P HA 0.060 nan 4.420 nan 0.000 0.264 140 P C 0.833 178.127 177.300 -0.011 0.000 1.193 140 P CA 0.510 63.606 63.100 -0.007 0.000 0.763 140 P CB 0.698 32.395 31.700 -0.006 0.000 0.810 141 G N 2.238 111.013 108.800 -0.041 0.000 2.179 141 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 141 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 141 G C 0.018 174.876 174.900 -0.070 0.000 0.977 141 G CA -0.165 44.892 45.100 -0.070 0.000 0.641 141 G HN 0.582 nan 8.290 nan 0.000 0.533 142 L N 2.363 123.571 121.223 -0.025 0.000 2.395 142 L HA 0.558 4.898 4.340 0.000 0.000 0.268 142 L C -0.847 175.965 176.870 -0.097 0.000 1.223 142 L CA -0.745 54.080 54.840 -0.025 0.000 1.093 142 L CB -0.027 42.031 42.059 -0.002 0.000 1.349 142 L HN 0.101 nan 8.230 nan 0.000 0.427 143 D N 5.588 125.906 120.400 -0.136 0.000 2.375 143 D HA 0.411 5.051 4.640 0.000 0.000 0.247 143 D C -2.368 173.760 176.300 -0.287 0.000 1.061 143 D CA -1.461 52.431 54.000 -0.181 0.000 0.834 143 D CB 1.874 42.571 40.800 -0.171 0.000 1.247 143 D HN 0.276 nan 8.370 nan 0.000 0.489 144 P HA 0.185 nan 4.420 nan 0.000 0.218 144 P C -0.589 176.008 177.300 -1.171 0.000 1.793 144 P CA -0.114 62.556 63.100 -0.717 0.000 0.941 144 P CB 0.633 32.127 31.700 -0.342 0.000 1.919 145 E N -0.026 119.638 120.200 -0.894 0.000 2.408 145 E HA 0.519 4.869 4.350 0.000 0.000 0.275 145 E C 0.732 177.084 176.600 -0.413 0.000 0.935 145 E CA -0.369 55.669 56.400 -0.603 0.000 0.775 145 E CB 2.308 31.805 29.700 -0.339 0.000 1.277 145 E HN 0.290 nan 8.360 nan 0.000 0.455 146 G N 1.734 110.244 108.800 -0.483 0.000 2.564 146 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 146 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 146 G C -0.008 174.602 174.900 -0.484 0.000 1.242 146 G CA 0.041 44.797 45.100 -0.573 0.000 0.951 146 G HN 0.592 nan 8.290 nan 0.000 0.564 147 H N 0.729 119.816 119.070 0.028 0.000 2.548 147 H HA 0.464 5.020 4.556 0.000 0.000 0.366 147 H C 1.440 176.530 175.328 -0.397 0.000 1.433 147 H CA 0.363 56.441 56.048 0.050 0.000 1.443 147 H CB -0.108 29.813 29.762 0.264 0.000 1.594 147 H HN 0.918 nan 8.280 nan 0.000 0.608 148 G N -0.056 108.480 108.800 -0.440 0.000 2.653 148 G HA2 0.271 4.231 3.960 0.000 0.000 0.265 148 G HA3 0.271 4.231 3.960 0.000 0.000 0.265 148 G C -0.155 174.475 174.900 -0.449 0.000 1.237 148 G CA -0.411 44.085 45.100 -1.007 0.000 0.946 148 G HN 0.361 nan 8.290 nan 0.000 0.522 149 I N 0.909 121.213 120.570 -0.443 0.000 2.362 149 I HA 0.378 4.548 4.170 0.000 0.000 0.289 149 I C 0.857 176.864 176.117 -0.182 0.000 0.994 149 I CA -0.672 60.479 61.300 -0.249 0.000 1.158 149 I CB 0.537 38.423 38.000 -0.190 0.000 1.315 149 I HN 0.485 nan 8.210 nan 0.000 0.451 150 G N 5.574 114.248 108.800 -0.211 0.000 2.389 150 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 150 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 150 G C -1.258 173.292 174.900 -0.582 0.000 1.137 150 G CA -0.177 44.849 45.100 -0.124 0.000 0.870 150 G HN 0.332 nan 8.290 nan 0.000 0.496 151 F N 0.064 119.919 119.950 -0.159 0.000 2.588 151 F HA 0.557 5.084 4.527 0.000 0.000 0.314 151 F C -0.041 175.607 175.800 -0.254 0.000 1.069 151 F CA -0.693 57.081 58.000 -0.376 0.000 0.931 151 F CB 2.076 40.562 39.000 -0.857 0.000 1.260 151 F HN 0.435 nan 8.300 nan 0.000 0.465 152 F N -0.301 119.828 119.950 0.298 0.000 2.628 152 F HA -0.241 4.286 4.527 0.000 0.000 0.319 152 F C 1.581 177.484 175.800 0.173 0.000 0.645 152 F CA 0.423 58.564 58.000 0.234 0.000 1.499 152 F CB -2.050 37.197 39.000 0.413 0.000 1.900 152 F HN 0.655 nan 8.300 nan 0.000 0.308 153 Q N 0.579 120.522 119.800 0.239 0.000 2.181 153 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 153 Q C 1.347 177.411 176.000 0.107 0.000 0.980 153 Q CA 2.043 57.939 55.803 0.154 0.000 0.862 153 Q CB -0.040 28.734 28.738 0.060 0.000 0.905 153 Q HN 0.447 nan 8.270 nan 0.000 0.429 154 D N 0.048 120.493 120.400 0.076 0.000 2.355 154 D HA -0.059 4.581 4.640 0.000 0.000 0.218 154 D C 0.479 176.750 176.300 -0.048 0.000 1.004 154 D CA 0.531 54.541 54.000 0.017 0.000 0.880 154 D CB 0.172 40.980 40.800 0.012 0.000 0.911 154 D HN 0.303 nan 8.370 nan 0.000 0.528 155 D N -0.899 119.432 120.400 -0.115 0.000 2.392 155 D HA 0.023 4.663 4.640 0.000 0.000 0.206 155 D C 0.421 176.385 176.300 -0.560 0.000 1.046 155 D CA 0.225 53.971 54.000 -0.423 0.000 0.865 155 D CB 0.384 40.760 40.800 -0.706 0.000 0.969 155 D HN 0.200 nan 8.370 nan 0.000 0.509 156 F N 1.104 121.076 119.950 0.036 0.000 2.835 156 F HA 0.196 4.723 4.527 0.000 0.000 0.342 156 F C 0.444 176.231 175.800 -0.021 0.000 1.202 156 F CA -0.749 57.257 58.000 0.010 0.000 1.240 156 F CB 0.423 39.448 39.000 0.041 0.000 1.005 156 F HN -0.490 nan 8.300 nan 0.000 0.507 157 K N 1.096 121.547 120.400 0.086 0.000 2.484 157 K HA -0.078 4.242 4.320 0.000 0.000 0.280 157 K C 0.804 177.403 176.600 -0.003 0.000 1.013 157 K CA 0.187 56.491 56.287 0.028 0.000 1.029 157 K CB 0.147 32.649 32.500 0.004 0.000 0.902 157 K HN 0.277 nan 8.250 nan 0.000 0.481 158 N N 0.990 119.652 118.700 -0.064 0.000 2.693 158 N HA -0.281 4.459 4.740 0.000 0.000 0.249 158 N C 0.508 175.955 175.510 -0.105 0.000 1.119 158 N CA 0.970 53.946 53.050 -0.124 0.000 0.717 158 N CB -0.735 37.705 38.487 -0.079 0.000 1.071 158 N HN 0.687 nan 8.380 nan 0.000 0.555 159 A N -0.698 122.091 122.820 -0.052 0.000 2.014 159 A HA 0.134 4.454 4.320 0.000 0.000 0.218 159 A C 0.917 178.461 177.584 -0.066 0.000 1.163 159 A CA 0.591 52.632 52.037 0.005 0.000 0.652 159 A CB 0.058 19.136 19.000 0.129 0.000 0.808 159 A HN 0.342 nan 8.150 nan 0.000 0.449 160 L N 1.981 123.101 121.223 -0.172 0.000 2.342 160 L HA 0.173 4.513 4.340 0.000 0.000 0.285 160 L C -0.251 176.481 176.870 -0.231 0.000 1.095 160 L CA -0.529 54.210 54.840 -0.169 0.000 0.843 160 L CB 0.460 42.359 42.059 -0.268 0.000 1.201 160 L HN 0.118 nan 8.230 nan 0.000 0.445 161 K N 2.394 122.716 120.400 -0.129 0.000 2.090 161 K HA 0.352 4.672 4.320 0.000 0.000 0.250 161 K C -0.534 175.971 176.600 -0.159 0.000 1.004 161 K CA -0.655 55.536 56.287 -0.160 0.000 0.919 161 K CB 0.885 33.343 32.500 -0.071 0.000 1.045 161 K HN 0.104 nan 8.250 nan 0.000 0.471 162 Y N 0.770 121.059 120.300 -0.019 0.000 2.301 162 Y HA 0.011 4.561 4.550 0.000 0.000 0.328 162 Y C 0.561 176.290 175.900 -0.285 0.000 1.242 162 Y CA 0.179 58.221 58.100 -0.097 0.000 1.323 162 Y CB 0.419 38.867 38.460 -0.021 0.000 1.266 162 Y HN 0.666 nan 8.280 nan 0.000 0.527 163 D N -0.405 119.747 120.400 -0.414 0.000 2.870 163 D HA -0.132 4.508 4.640 0.000 0.000 0.228 163 D C -0.992 174.876 176.300 -0.719 0.000 1.147 163 D CA 1.078 54.665 54.000 -0.687 0.000 0.757 163 D CB -1.451 39.293 40.800 -0.093 0.000 1.091 163 D HN 0.319 nan 8.370 nan 0.000 0.429 164 V N -5.038 114.348 119.914 -0.879 0.000 3.114 164 V HA 0.695 4.815 4.120 0.000 0.000 0.308 164 V C -0.660 175.219 176.094 -0.357 0.000 1.168 164 V CA -1.400 60.666 62.300 -0.390 0.000 1.015 164 V CB 1.784 33.538 31.823 -0.115 0.000 1.050 164 V HN 0.048 nan 8.190 nan 0.000 0.433 165 W N 2.615 123.992 121.300 0.127 0.000 2.497 165 W HA 0.445 5.105 4.660 -0.000 0.000 0.354 165 W C 0.635 177.191 176.519 0.062 0.000 1.111 165 W CA -0.070 57.365 57.345 0.150 0.000 1.510 165 W CB 0.319 29.877 29.460 0.162 0.000 1.466 165 W HN 0.558 nan 8.180 nan 0.000 0.409 166 N N 3.920 122.747 118.700 0.211 0.000 2.520 166 N HA 0.220 4.960 4.740 0.000 0.000 0.273 166 N C -0.108 175.500 175.510 0.163 0.000 1.155 166 N CA -0.164 52.977 53.050 0.151 0.000 0.967 166 N CB 0.885 39.450 38.487 0.131 0.000 1.092 166 N HN 0.268 nan 8.380 nan 0.000 0.457 167 R N 2.050 122.604 120.500 0.090 0.000 2.255 167 R HA 0.449 4.789 4.340 0.000 0.000 0.326 167 R C -0.348 175.911 176.300 -0.068 0.000 0.986 167 R CA -0.627 55.487 56.100 0.024 0.000 0.847 167 R CB 1.001 31.314 30.300 0.021 0.000 1.111 167 R HN 0.392 nan 8.270 nan 0.000 0.452 168 I N 2.471 122.910 120.570 -0.218 0.000 2.441 168 I HA 0.379 4.549 4.170 0.000 0.000 0.295 168 I C 0.158 175.964 176.117 -0.518 0.000 0.994 168 I CA -0.809 60.243 61.300 -0.412 0.000 1.144 168 I CB 1.644 39.247 38.000 -0.661 0.000 1.314 168 I HN 0.602 nan 8.210 nan 0.000 0.445 169 E N 5.271 125.277 120.200 -0.324 0.000 2.367 169 E HA 0.631 4.981 4.350 0.000 0.000 0.273 169 E C -1.242 175.311 176.600 -0.080 0.000 0.903 169 E CA -0.777 55.499 56.400 -0.205 0.000 0.764 169 E CB 3.620 33.327 29.700 0.011 0.000 1.252 169 E HN 0.481 nan 8.360 nan 0.000 0.446 170 I N 0.907 121.477 120.570 -0.001 0.000 2.512 170 I HA 0.510 4.680 4.170 0.000 0.000 0.287 170 I C -0.770 175.290 176.117 -0.094 0.000 1.069 170 I CA -0.340 60.999 61.300 0.066 0.000 1.056 170 I CB 1.376 39.542 38.000 0.278 0.000 1.229 170 I HN 0.621 nan 8.210 nan 0.000 0.429 171 G N 4.246 112.727 108.800 -0.531 0.000 2.388 171 G HA2 0.673 4.633 3.960 0.000 0.000 0.330 171 G HA3 0.673 4.633 3.960 0.000 0.000 0.330 171 G C -1.103 173.745 174.900 -0.087 0.000 1.142 171 G CA -0.326 44.345 45.100 -0.715 0.000 0.908 171 G HN 0.493 nan 8.290 nan 0.000 0.473 172 T N 1.059 115.668 114.554 0.091 0.000 2.928 172 T HA 0.473 4.823 4.350 0.000 0.000 0.296 172 T C -0.562 173.986 174.700 -0.254 0.000 1.000 172 T CA -0.645 61.410 62.100 -0.075 0.000 0.989 172 T CB 1.757 70.451 68.868 -0.290 0.000 1.005 172 T HN 0.543 nan 8.240 nan 0.000 0.442 173 K N 4.007 124.233 120.400 -0.291 0.000 2.463 173 K HA 0.452 4.772 4.320 0.000 0.000 0.255 173 K C -0.183 176.367 176.600 -0.083 0.000 0.942 173 K CA -0.901 55.115 56.287 -0.451 0.000 0.814 173 K CB 0.849 32.840 32.500 -0.850 0.000 1.122 173 K HN 0.392 nan 8.250 nan 0.000 0.425 174 M N 3.805 123.351 119.600 -0.090 0.000 2.249 174 M HA -0.023 4.457 4.480 0.000 0.000 0.340 174 M C 0.586 176.934 176.300 0.079 0.000 1.166 174 M CA 0.238 55.586 55.300 0.079 0.000 1.115 174 M CB -0.222 32.413 32.600 0.058 0.000 1.606 174 M HN 0.693 nan 8.290 nan 0.000 0.448 175 N N 1.772 120.524 118.700 0.087 0.000 2.307 175 N HA 0.051 4.791 4.740 0.000 0.000 0.230 175 N C -0.070 175.273 175.510 -0.278 0.000 1.297 175 N CA 0.017 52.982 53.050 -0.143 0.000 0.884 175 N CB 0.105 38.423 38.487 -0.283 0.000 1.115 175 N HN 0.683 nan 8.380 nan 0.000 0.436 176 T N -2.947 111.427 114.554 -0.301 0.000 2.884 176 T HA 0.640 4.990 4.350 0.000 0.000 0.277 176 T C -0.476 173.876 174.700 -0.580 0.000 0.976 176 T CA -0.692 61.257 62.100 -0.251 0.000 0.956 176 T CB 0.373 69.201 68.868 -0.066 0.000 1.113 176 T HN 0.400 nan 8.240 nan 0.000 0.554 177 F N 0.088 120.048 119.950 0.018 0.000 2.547 177 F HA 0.590 5.117 4.527 0.000 0.000 0.316 177 F C 0.095 175.902 175.800 0.011 0.000 1.121 177 F CA -1.058 56.951 58.000 0.015 0.000 0.911 177 F CB 2.300 41.310 39.000 0.017 0.000 1.179 177 F HN 0.707 nan 8.300 nan 0.000 0.443 178 K N 2.968 123.455 120.400 0.145 0.000 2.413 178 K HA 0.369 4.689 4.320 0.000 0.000 0.257 178 K C 0.028 176.683 176.600 0.093 0.000 0.946 178 K CA -0.399 55.944 56.287 0.094 0.000 0.823 178 K CB 0.688 33.215 32.500 0.046 0.000 1.109 178 K HN 0.727 nan 8.250 nan 0.000 0.427 179 N N 3.254 122.001 118.700 0.079 0.000 2.721 179 N HA -0.221 4.519 4.740 0.000 0.000 0.249 179 N C 0.424 175.979 175.510 0.075 0.000 1.072 179 N CA 1.297 54.384 53.050 0.061 0.000 0.710 179 N CB -0.872 37.641 38.487 0.043 0.000 0.993 179 N HN 1.159 nan 8.380 nan 0.000 0.547 180 G N -0.860 108.004 108.800 0.108 0.000 2.189 180 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 180 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 180 G C 0.155 175.176 174.900 0.202 0.000 0.975 180 G CA 0.553 45.721 45.100 0.113 0.000 0.644 180 G HN 0.470 nan 8.290 nan 0.000 0.537 181 I N 1.883 122.566 120.570 0.188 0.000 2.325 181 I HA 0.293 4.463 4.170 0.000 0.000 0.291 181 I C -2.007 174.201 176.117 0.152 0.000 1.019 181 I CA -2.740 58.650 61.300 0.151 0.000 1.302 181 I CB 0.901 38.943 38.000 0.070 0.000 1.401 181 I HN -0.154 nan 8.210 nan 0.000 0.485 182 P HA 0.061 nan 4.420 nan 0.000 0.268 182 P C 0.025 177.210 177.300 -0.192 0.000 1.204 182 P CA -0.128 62.849 63.100 -0.205 0.000 0.768 182 P CB 0.600 32.237 31.700 -0.105 0.000 0.842 183 Q N 1.820 121.455 119.800 -0.275 0.000 2.220 183 Q HA 0.221 4.561 4.340 0.000 0.000 0.205 183 Q C 0.564 176.482 176.000 -0.136 0.000 0.865 183 Q CA -0.369 55.340 55.803 -0.156 0.000 0.960 183 Q CB -0.187 28.470 28.738 -0.136 0.000 1.097 183 Q HN 0.469 nan 8.270 nan 0.000 0.493 184 L N 2.288 123.416 121.223 -0.158 0.000 3.634 184 L HA -0.248 4.092 4.340 0.000 0.000 0.423 184 L C -0.334 176.465 176.870 -0.119 0.000 1.253 184 L CA 0.989 55.746 54.840 -0.138 0.000 0.885 184 L CB -1.161 40.835 42.059 -0.106 0.000 1.789 184 L HN 0.291 nan 8.230 nan 0.000 0.904 185 D N -2.101 118.225 120.400 -0.122 0.000 2.594 185 D HA 0.228 4.868 4.640 0.000 0.000 0.256 185 D C 0.840 177.108 176.300 -0.052 0.000 1.393 185 D CA 0.538 54.491 54.000 -0.077 0.000 0.797 185 D CB 0.118 40.879 40.800 -0.064 0.000 1.110 185 D HN 0.224 nan 8.370 nan 0.000 0.495 186 G N -0.071 108.688 108.800 -0.069 0.000 2.634 186 G HA2 0.495 4.455 3.960 0.000 0.000 0.255 186 G HA3 0.495 4.455 3.960 0.000 0.000 0.255 186 G C -0.310 174.627 174.900 0.062 0.000 1.205 186 G CA -0.326 44.806 45.100 0.054 0.000 0.884 186 G HN 0.117 nan 8.290 nan 0.000 0.549 187 E N -1.234 119.118 120.200 0.253 0.000 2.429 187 E HA 0.561 4.911 4.350 0.000 0.000 0.276 187 E C -1.184 175.706 176.600 0.482 0.000 0.953 187 E CA -0.766 55.805 56.400 0.284 0.000 0.787 187 E CB 2.370 32.258 29.700 0.313 0.000 1.307 187 E HN 0.434 nan 8.360 nan 0.000 0.458 188 S N 0.674 116.630 115.700 0.425 0.000 2.564 188 S HA 0.697 5.167 4.470 0.000 0.000 0.274 188 S C -1.942 172.952 174.600 0.491 0.000 1.124 188 S CA -0.584 57.883 58.200 0.444 0.000 0.869 188 S CB 0.832 64.276 63.200 0.406 0.000 1.105 188 S HN 0.522 nan 8.310 nan 0.000 0.472 189 Y N 0.231 120.754 120.300 0.371 0.000 2.588 189 Y HA 0.851 5.401 4.550 0.000 0.000 0.343 189 Y C -1.682 174.376 175.900 0.263 0.000 1.065 189 Y CA -1.231 57.035 58.100 0.276 0.000 1.038 189 Y CB 0.705 39.214 38.460 0.081 0.000 1.297 189 Y HN 0.375 nan 8.280 nan 0.000 0.467 190 V N 4.038 124.246 119.914 0.491 0.000 2.638 190 V HA 0.538 4.658 4.120 0.000 0.000 0.306 190 V C -0.572 175.641 176.094 0.198 0.000 1.052 190 V CA -0.828 61.653 62.300 0.303 0.000 0.885 190 V CB 1.823 33.834 31.823 0.313 0.000 0.999 190 V HN 0.756 nan 8.190 nan 0.000 0.424 191 I N 4.511 125.129 120.570 0.079 0.000 2.465 191 I HA 0.618 4.789 4.170 0.000 0.000 0.291 191 I C -0.973 175.059 176.117 -0.142 0.000 1.014 191 I CA -0.905 60.406 61.300 0.018 0.000 1.093 191 I CB 2.168 40.188 38.000 0.032 0.000 1.267 191 I HN 0.250 nan 8.210 nan 0.000 0.431 192 V N 5.551 125.390 119.914 -0.125 0.000 2.483 192 V HA 0.322 4.442 4.120 0.000 0.000 0.297 192 V C 0.001 176.108 176.094 0.021 0.000 1.027 192 V CA -0.819 61.400 62.300 -0.136 0.000 0.855 192 V CB 1.441 33.082 31.823 -0.302 0.000 0.995 192 V HN 0.860 nan 8.190 nan 0.000 0.424 193 N N 4.083 122.790 118.700 0.011 0.000 2.707 193 N HA -0.235 4.505 4.740 0.000 0.000 0.253 193 N C 1.237 176.769 175.510 0.037 0.000 0.998 193 N CA 1.606 54.676 53.050 0.034 0.000 0.751 193 N CB -0.916 37.598 38.487 0.045 0.000 0.920 193 N HN 1.566 nan 8.380 nan 0.000 0.539 194 G N -1.120 107.695 108.800 0.025 0.000 2.217 194 G HA2 -0.365 3.595 3.960 0.000 0.000 0.246 194 G HA3 -0.365 3.595 3.960 0.000 0.000 0.246 194 G C 0.028 174.942 174.900 0.023 0.000 0.990 194 G CA 0.680 45.788 45.100 0.013 0.000 0.627 194 G HN 0.653 nan 8.290 nan 0.000 0.522 195 K N 0.976 121.425 120.400 0.082 0.000 2.248 195 K HA 0.535 4.855 4.320 0.000 0.000 0.281 195 K C -0.139 176.561 176.600 0.167 0.000 1.054 195 K CA -0.618 55.730 56.287 0.100 0.000 0.903 195 K CB 0.524 33.112 32.500 0.146 0.000 1.077 195 K HN 0.179 nan 8.250 nan 0.000 0.474 196 K N 3.927 124.345 120.400 0.029 0.000 2.244 196 K HA 0.201 4.521 4.320 0.000 0.000 0.260 196 K C -1.049 175.489 176.600 -0.103 0.000 0.951 196 K CA -0.620 55.663 56.287 -0.006 0.000 0.826 196 K CB 1.192 33.601 32.500 -0.152 0.000 1.108 196 K HN 0.553 nan 8.250 nan 0.000 0.433 197 E N 2.589 122.700 120.200 -0.149 0.000 2.238 197 E HA 0.356 4.706 4.350 0.000 0.000 0.267 197 E C -1.041 175.350 176.600 -0.348 0.000 0.887 197 E CA -0.871 55.233 56.400 -0.493 0.000 0.769 197 E CB 2.377 31.362 29.700 -1.191 0.000 1.187 197 E HN 0.303 nan 8.360 nan 0.000 0.416 198 V N 2.501 122.347 119.914 -0.113 0.000 2.680 198 V HA 0.401 4.521 4.120 0.000 0.000 0.309 198 V C -0.672 175.635 176.094 0.355 0.000 1.052 198 V CA -0.976 61.447 62.300 0.204 0.000 0.908 198 V CB 2.006 33.909 31.823 0.133 0.000 1.001 198 V HN 0.465 nan 8.190 nan 0.000 0.431 199 L N 4.910 126.379 121.223 0.411 0.000 2.325 199 L HA 0.629 4.969 4.340 0.000 0.000 0.281 199 L C -0.297 176.617 176.870 0.073 0.000 1.004 199 L CA 0.107 55.050 54.840 0.172 0.000 0.823 199 L CB 1.077 43.062 42.059 -0.123 0.000 1.236 199 L HN 0.612 nan 8.230 nan 0.000 0.415 200 K N 3.804 124.221 120.400 0.028 0.000 2.211 200 K HA 0.703 5.023 4.320 0.000 0.000 0.237 200 K C -0.265 176.293 176.600 -0.069 0.000 1.002 200 K CA -0.916 55.378 56.287 0.011 0.000 0.885 200 K CB 1.524 34.047 32.500 0.038 0.000 1.136 200 K HN 0.481 nan 8.250 nan 0.000 0.448 201 R N -0.289 120.163 120.500 -0.080 0.000 3.701 201 R HA -0.110 4.230 4.340 0.000 0.000 0.350 201 R C -0.880 175.304 176.300 -0.194 0.000 1.134 201 R CA 0.263 56.295 56.100 -0.114 0.000 0.884 201 R CB -2.268 27.980 30.300 -0.086 0.000 1.505 201 R HN 0.504 nan 8.270 nan 0.000 0.500 202 I N 0.434 120.841 120.570 -0.271 0.000 2.385 202 I HA 0.178 4.348 4.170 0.000 0.000 0.294 202 I C 0.469 176.330 176.117 -0.427 0.000 0.988 202 I CA -0.372 60.646 61.300 -0.470 0.000 1.265 202 I CB 1.465 38.965 38.000 -0.833 0.000 1.388 202 I HN 0.126 nan 8.210 nan 0.000 0.480 203 N N 4.511 122.982 118.700 -0.382 0.000 2.420 203 N HA 0.144 4.884 4.740 0.000 0.000 0.249 203 N C -0.045 175.315 175.510 -0.250 0.000 1.033 203 N CA -0.302 52.596 53.050 -0.254 0.000 0.944 203 N CB 0.921 39.314 38.487 -0.157 0.000 1.113 203 N HN 0.612 nan 8.380 nan 0.000 0.502 204 W N 1.623 122.887 121.300 -0.060 0.000 2.640 204 W HA 0.037 4.697 4.660 -0.000 0.000 0.268 204 W C 0.926 177.461 176.519 0.026 0.000 1.263 204 W CA -0.159 57.173 57.345 -0.021 0.000 1.344 204 W CB 0.468 29.916 29.460 -0.021 0.000 1.093 204 W HN 0.396 nan 8.180 nan 0.000 0.603 205 S N -0.873 115.000 115.700 0.288 0.000 2.615 205 S HA 0.324 4.794 4.470 0.000 0.000 0.269 205 S C 0.230 175.016 174.600 0.309 0.000 1.161 205 S CA -0.978 57.383 58.200 0.269 0.000 0.817 205 S CB 1.472 64.846 63.200 0.290 0.000 1.131 205 S HN 0.236 nan 8.310 nan 0.000 0.467 206 R N 0.263 120.905 120.500 0.237 0.000 2.300 206 R HA 0.373 4.713 4.340 0.000 0.000 0.199 206 R C 0.204 176.657 176.300 0.256 0.000 0.920 206 R CA 0.477 56.714 56.100 0.228 0.000 1.046 206 R CB -0.181 30.183 30.300 0.108 0.000 0.984 206 R HN 0.797 nan 8.270 nan 0.000 0.493 207 S N -0.919 114.855 115.700 0.122 0.000 2.565 207 S HA 0.328 4.798 4.470 0.000 0.000 0.269 207 S C -2.656 171.503 174.600 -0.734 0.000 1.153 207 S CA -1.351 56.638 58.200 -0.351 0.000 0.835 207 S CB 2.447 65.548 63.200 -0.165 0.000 1.122 207 S HN -0.166 nan 8.310 nan 0.000 0.462 208 P HA 0.009 nan 4.420 nan 0.000 0.237 208 P C 0.498 177.631 177.300 -0.278 0.000 1.178 208 P CA 0.925 63.516 63.100 -0.849 0.000 0.766 208 P CB -0.227 31.066 31.700 -0.678 0.000 0.876 209 D N -0.518 119.762 120.400 -0.200 0.000 2.355 209 D HA -0.036 4.604 4.640 0.000 0.000 0.218 209 D C 0.484 176.784 176.300 0.001 0.000 1.004 209 D CA 0.190 54.149 54.000 -0.068 0.000 0.880 209 D CB -0.281 40.494 40.800 -0.041 0.000 0.911 209 D HN 0.241 nan 8.370 nan 0.000 0.528 210 L N 1.279 122.508 121.223 0.011 0.000 2.283 210 L HA 0.415 4.755 4.340 0.000 0.000 0.281 210 L C -0.154 176.784 176.870 0.113 0.000 1.033 210 L CA -0.413 54.477 54.840 0.083 0.000 0.848 210 L CB 1.116 43.228 42.059 0.088 0.000 1.226 210 L HN -0.157 nan 8.230 nan 0.000 0.429 211 L N 2.303 123.582 121.223 0.093 0.000 2.183 211 L HA 0.574 4.914 4.340 0.000 0.000 0.253 211 L C -0.035 176.865 176.870 0.050 0.000 1.048 211 L CA -1.205 53.684 54.840 0.081 0.000 0.890 211 L CB 1.884 43.983 42.059 0.066 0.000 1.476 211 L HN 0.265 nan 8.230 nan 0.000 0.455 212 I N 0.740 121.318 120.570 0.012 0.000 2.683 212 I HA -0.092 4.078 4.170 0.000 0.000 0.286 212 I C 0.906 177.056 176.117 0.055 0.000 1.175 212 I CA 0.597 61.900 61.300 0.006 0.000 1.429 212 I CB 0.921 38.912 38.000 -0.015 0.000 1.371 212 I HN 0.756 nan 8.210 nan 0.000 0.569 213 S N 5.953 121.701 115.700 0.081 0.000 2.593 213 S HA 0.249 4.719 4.470 0.000 0.000 0.235 213 S C 0.388 175.038 174.600 0.083 0.000 1.059 213 S CA -0.584 57.667 58.200 0.084 0.000 0.953 213 S CB 0.472 63.729 63.200 0.095 0.000 0.897 213 S HN 0.789 nan 8.310 nan 0.000 0.507 214 R N -0.666 119.897 120.500 0.104 0.000 2.712 214 R HA 0.552 4.893 4.340 0.000 0.000 0.272 214 R C -1.949 174.403 176.300 0.086 0.000 1.032 214 R CA -0.863 55.280 56.100 0.073 0.000 0.874 214 R CB 0.155 30.453 30.300 -0.003 0.000 1.256 214 R HN 0.066 nan 8.270 nan 0.000 0.468 215 F N 1.475 121.284 119.950 -0.236 0.000 2.410 215 F HA 0.416 4.943 4.527 0.000 0.000 0.348 215 F C -0.738 174.902 175.800 -0.267 0.000 1.106 215 F CA -0.395 57.327 58.000 -0.463 0.000 1.163 215 F CB 1.422 39.798 39.000 -1.041 0.000 1.129 215 F HN 0.707 nan 8.300 nan 0.000 0.516 216 D N 6.611 126.560 120.400 -0.753 0.000 2.549 216 D HA 0.149 4.789 4.640 0.000 0.000 0.251 216 D C -1.651 174.043 176.300 -1.010 0.000 1.153 216 D CA -0.332 53.239 54.000 -0.715 0.000 0.861 216 D CB 0.665 41.178 40.800 -0.477 0.000 1.207 216 D HN 0.591 nan 8.370 nan 0.000 0.543 217 W N 5.210 125.695 121.300 -1.360 0.000 2.391 217 W HA 0.512 5.172 4.660 0.000 0.000 0.311 217 W C -1.089 174.939 176.519 -0.818 0.000 1.087 217 W CA -0.700 55.861 57.345 -1.308 0.000 1.209 217 W CB 1.320 29.636 29.460 -1.907 0.000 1.273 217 W HN 0.335 nan 8.180 nan 0.000 0.482 218 N N 4.276 122.219 118.700 -1.263 0.000 2.875 218 N HA 0.042 4.782 4.740 0.000 0.000 0.253 218 N C -1.756 173.369 175.510 -0.643 0.000 1.296 218 N CA -0.048 52.598 53.050 -0.674 0.000 0.816 218 N CB 1.406 39.761 38.487 -0.220 0.000 1.504 218 N HN 0.257 nan 8.380 nan 0.000 0.582 219 T N 3.300 117.442 114.554 -0.687 0.000 2.795 219 T HA 0.796 5.146 4.350 0.000 0.000 0.282 219 T C -0.894 173.996 174.700 0.317 0.000 0.980 219 T CA -0.148 61.740 62.100 -0.353 0.000 1.012 219 T CB -0.092 68.558 68.868 -0.363 0.000 0.936 219 T HN 0.340 nan 8.240 nan 0.000 0.457 220 F N 2.218 122.373 119.950 0.341 0.000 2.770 220 F HA 0.654 5.182 4.527 0.001 0.000 0.313 220 F C -1.921 174.056 175.800 0.295 0.000 1.154 220 F CA -1.961 56.319 58.000 0.467 0.000 0.923 220 F CB 0.415 39.552 39.000 0.228 0.000 1.301 220 F HN 0.352 nan 8.300 nan 0.000 0.449 221 F N 1.975 122.175 119.950 0.417 0.000 2.429 221 F HA 0.604 5.131 4.527 0.000 0.000 0.348 221 F C 1.137 176.989 175.800 0.087 0.000 1.109 221 F CA 1.022 59.105 58.000 0.138 0.000 1.232 221 F CB 0.937 40.070 39.000 0.221 0.000 1.157 221 F HN 1.076 nan 8.300 nan 0.000 0.564 222 G N 1.581 110.322 108.800 -0.099 0.000 2.615 222 G HA2 0.112 4.072 3.960 0.000 0.000 0.218 222 G HA3 0.112 4.072 3.960 0.000 0.000 0.218 222 G C 0.090 174.973 174.900 -0.028 0.000 1.339 222 G CA -0.708 44.372 45.100 -0.033 0.000 0.884 222 G HN 1.120 nan 8.290 nan 0.000 0.559 223 G N -0.595 108.234 108.800 0.049 0.000 2.588 223 G HA2 0.643 4.603 3.960 0.000 0.000 0.281 223 G HA3 0.643 4.603 3.960 0.000 0.000 0.281 223 G C -0.488 174.347 174.900 -0.108 0.000 1.236 223 G CA 0.283 45.386 45.100 0.006 0.000 0.969 223 G HN 0.854 nan 8.290 nan 0.000 0.504 224 P HA 0.229 nan 4.420 nan 0.000 0.261 224 P C -0.008 177.304 177.300 0.019 0.000 1.268 224 P CA 0.053 63.141 63.100 -0.020 0.000 0.833 224 P CB 0.415 32.097 31.700 -0.031 0.000 1.231 225 L N 2.575 123.819 121.223 0.034 0.000 2.309 225 L HA 0.451 4.791 4.340 0.000 0.000 0.282 225 L C -2.078 174.882 176.870 0.150 0.000 1.036 225 L CA -2.322 52.562 54.840 0.073 0.000 0.806 225 L CB 1.833 43.935 42.059 0.071 0.000 1.220 225 L HN -0.140 nan 8.230 nan 0.000 0.429 226 P HA 0.079 nan 4.420 nan 0.000 0.293 226 P C -0.470 176.769 177.300 -0.102 0.000 1.304 226 P CA -0.573 62.588 63.100 0.102 0.000 0.767 226 P CB 0.883 32.605 31.700 0.038 0.000 1.247 227 S N 0.591 115.995 115.700 -0.494 0.000 2.537 227 S HA 0.114 4.584 4.470 0.000 0.000 0.286 227 S C -1.451 172.856 174.600 -0.488 0.000 1.299 227 S CA -1.064 56.459 58.200 -1.128 0.000 1.067 227 S CB -0.458 62.074 63.200 -1.113 0.000 0.864 227 S HN 0.257 nan 8.310 nan 0.000 0.494 228 P HA 0.093 nan 4.420 nan 0.000 0.236 228 P C -0.412 176.778 177.300 -0.183 0.000 1.177 228 P CA 0.628 63.609 63.100 -0.198 0.000 0.773 228 P CB -0.125 31.498 31.700 -0.128 0.000 0.878 229 K N -2.305 117.950 120.400 -0.242 0.000 2.578 229 K HA 0.372 4.692 4.320 0.000 0.000 0.287 229 K C -1.003 175.498 176.600 -0.166 0.000 1.010 229 K CA -0.985 55.201 56.287 -0.168 0.000 0.889 229 K CB 0.433 32.845 32.500 -0.147 0.000 1.514 229 K HN -0.411 nan 8.250 nan 0.000 0.424 230 N N 2.383 121.028 118.700 -0.091 0.000 2.468 230 N HA 0.073 4.813 4.740 0.000 0.000 0.265 230 N C -0.919 174.566 175.510 -0.041 0.000 1.199 230 N CA 0.163 53.187 53.050 -0.044 0.000 0.928 230 N CB 0.687 39.164 38.487 -0.017 0.000 1.059 230 N HN 0.633 nan 8.380 nan 0.000 0.467 231 Q N -1.045 118.767 119.800 0.020 0.000 2.633 231 Q HA 0.656 4.996 4.340 0.000 0.000 0.289 231 Q C -1.415 174.749 176.000 0.273 0.000 0.940 231 Q CA -1.104 54.738 55.803 0.064 0.000 0.785 231 Q CB 1.219 29.868 28.738 -0.148 0.000 1.467 231 Q HN 0.235 nan 8.270 nan 0.000 0.401 232 V N -2.670 117.416 119.914 0.287 0.000 2.962 232 V HA 1.035 5.155 4.120 0.000 0.000 0.313 232 V C -1.038 175.142 176.094 0.143 0.000 1.099 232 V CA -0.154 62.255 62.300 0.181 0.000 0.971 232 V CB 1.384 33.099 31.823 -0.181 0.000 1.028 232 V HN 1.170 nan 8.190 nan 0.000 0.430 233 A N 2.195 124.970 122.820 -0.076 0.000 2.527 233 A HA 0.951 5.271 4.320 0.000 0.000 0.293 233 A C -1.797 175.383 177.584 -0.673 0.000 1.117 233 A CA -0.737 51.026 52.037 -0.456 0.000 0.723 233 A CB 1.784 20.430 19.000 -0.591 0.000 1.313 233 A HN 1.033 nan 8.150 nan 0.000 0.411 234 Y N -0.544 119.506 120.300 -0.415 0.000 2.409 234 Y HA 0.666 5.216 4.550 0.000 0.000 0.343 234 Y C -0.800 175.000 175.900 -0.167 0.000 0.973 234 Y CA -0.381 57.618 58.100 -0.168 0.000 1.064 234 Y CB 1.836 40.207 38.460 -0.149 0.000 1.207 234 Y HN 0.534 nan 8.280 nan 0.000 0.452 235 F N 0.832 121.022 119.950 0.400 0.000 2.508 235 F HA 0.718 5.245 4.527 0.000 0.000 0.325 235 F C 0.324 176.286 175.800 0.269 0.000 1.090 235 F CA -0.575 57.627 58.000 0.337 0.000 0.945 235 F CB 2.465 41.676 39.000 0.352 0.000 1.156 235 F HN 0.387 nan 8.300 nan 0.000 0.463 236 T N 0.993 115.675 114.554 0.212 0.000 2.792 236 T HA 0.321 4.671 4.350 0.000 0.000 0.303 236 T C -0.877 173.732 174.700 -0.151 0.000 1.310 236 T CA -0.694 61.420 62.100 0.023 0.000 1.007 236 T CB 1.169 69.933 68.868 -0.174 0.000 1.335 236 T HN 0.633 nan 8.240 nan 0.000 0.504 237 N N 0.903 119.560 118.700 -0.072 0.000 2.727 237 N HA -0.148 4.592 4.740 0.000 0.000 0.251 237 N C -1.120 174.388 175.510 -0.003 0.000 1.040 237 N CA 0.450 53.467 53.050 -0.056 0.000 0.712 237 N CB -1.788 36.635 38.487 -0.106 0.000 0.912 237 N HN 0.486 nan 8.380 nan 0.000 0.545 238 F N 0.903 120.887 119.950 0.056 0.000 2.506 238 F HA 0.240 4.767 4.527 0.000 0.000 0.371 238 F C 1.376 177.272 175.800 0.161 0.000 1.078 238 F CA 0.333 58.425 58.000 0.153 0.000 1.195 238 F CB 0.679 39.654 39.000 -0.041 0.000 1.099 238 F HN 0.123 nan 8.300 nan 0.000 0.548 239 Q N 3.339 123.462 119.800 0.539 0.000 2.394 239 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 239 Q C -0.890 175.409 176.000 0.498 0.000 1.089 239 Q CA -1.064 55.041 55.803 0.502 0.000 0.812 239 Q CB 3.288 32.166 28.738 0.233 0.000 1.353 239 Q HN 0.638 nan 8.270 nan 0.000 0.438 240 M N 2.131 121.920 119.600 0.316 0.000 2.205 240 M HA 0.437 4.917 4.480 0.000 0.000 0.344 240 M C -1.546 174.637 176.300 -0.194 0.000 1.085 240 M CA -0.142 54.972 55.300 -0.310 0.000 1.001 240 M CB 0.715 33.020 32.600 -0.491 0.000 1.626 240 M HN 0.437 nan 8.290 nan 0.000 0.442 241 K N 3.572 123.812 120.400 -0.266 0.000 2.395 241 K HA 0.510 4.830 4.320 0.000 0.000 0.247 241 K C -1.064 175.476 176.600 -0.099 0.000 0.973 241 K CA -1.078 55.144 56.287 -0.109 0.000 0.828 241 K CB 2.273 34.748 32.500 -0.041 0.000 1.272 241 K HN 0.588 nan 8.250 nan 0.000 0.439 242 K N 1.275 121.659 120.400 -0.026 0.000 2.414 242 K HA -0.041 4.279 4.320 0.000 0.000 0.272 242 K C 0.013 176.672 176.600 0.098 0.000 0.993 242 K CA 0.163 56.467 56.287 0.028 0.000 0.964 242 K CB 0.184 32.706 32.500 0.037 0.000 0.925 242 K HN 0.428 nan 8.250 nan 0.000 0.487 243 Y N 0.000 120.316 120.300 0.026 0.000 2.660 243 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 243 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 243 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 243 Y HN 0.000 nan 8.280 nan 0.000 0.758