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 3c6m_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRHSTLDFML XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXLRI YPHGLVLLDL QSXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXRVKRLPP IVRGGAIDRY WPTADGRLVE YDIDEVVYDE DSPYQNIKIL DATA SEQUENCE HSKQFGNILI LSGDVNLAES DLAYTRAIMG SGKEDYTGKD VLILGGGDGG DATA SEQUENCE ILCEIVKLKP KMVTMVEIDQ MVIDGCKKYM RKTCGDVLDN LKGDCYQVLI DATA SEQUENCE EDCIPVLKRY AKEGREFDYV INDLTAVPIS TSXXXXXTWE FLRLILDLSM DATA SEQUENCE KVLKQDGKYF TQGNCVNLTE ALSLYEEQLG RLYCPVEFSK EIVCVPSYLE DATA SEQUENCE LWVFYTVWKK A 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.629 174.600 0.048 0.000 1.055 4 S CA 0.000 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 R N 1.655 122.189 120.500 0.057 0.000 2.221 5 R HA 0.413 4.753 4.340 -0.000 0.000 0.327 5 R C -1.419 174.947 176.300 0.111 0.000 1.033 5 R CA -0.135 56.009 56.100 0.072 0.000 0.887 5 R CB 0.596 30.925 30.300 0.049 0.000 1.057 5 R HN 0.400 nan 8.270 nan 0.000 0.455 6 H N 2.167 121.230 119.070 -0.012 0.000 2.725 6 H HA 0.313 4.869 4.556 -0.000 0.000 0.283 6 H C -1.135 174.179 175.328 -0.024 0.000 1.110 6 H CA -0.316 55.717 56.048 -0.024 0.000 1.289 6 H CB 0.692 30.428 29.762 -0.044 0.000 1.400 6 H HN 0.470 nan 8.280 nan 0.000 0.493 7 S N 3.313 118.879 115.700 -0.223 0.000 2.554 7 S HA 0.484 4.954 4.470 -0.000 0.000 0.278 7 S C -0.115 174.280 174.600 -0.341 0.000 1.242 7 S CA -0.515 57.546 58.200 -0.232 0.000 1.051 7 S CB 1.193 64.333 63.200 -0.101 0.000 0.986 7 S HN 0.780 nan 8.310 nan 0.000 0.502 8 T N 0.059 114.448 114.554 -0.276 0.000 2.907 8 T HA 0.773 5.123 4.350 -0.000 0.000 0.292 8 T C -1.120 173.474 174.700 -0.177 0.000 1.043 8 T CA -0.859 61.097 62.100 -0.239 0.000 1.003 8 T CB 1.279 70.000 68.868 -0.244 0.000 1.084 8 T HN 0.331 nan 8.240 nan 0.000 0.483 9 L N 1.702 122.823 121.223 -0.171 0.000 2.516 9 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 9 L C -2.034 174.659 176.870 -0.296 0.000 0.957 9 L CA -0.483 54.205 54.840 -0.253 0.000 0.860 9 L CB 2.027 43.967 42.059 -0.199 0.000 1.265 9 L HN 0.767 nan 8.230 nan 0.000 0.403 10 D N 4.754 124.902 120.400 -0.420 0.000 2.391 10 D HA 0.523 5.163 4.640 -0.000 0.000 0.245 10 D C -1.072 174.926 176.300 -0.504 0.000 1.069 10 D CA 0.431 54.235 54.000 -0.326 0.000 0.831 10 D CB 1.258 41.927 40.800 -0.217 0.000 1.204 10 D HN 0.154 nan 8.370 nan 0.000 0.503 11 F N 1.360 121.275 119.950 -0.058 0.000 2.444 11 F HA 0.452 4.978 4.527 -0.000 0.000 0.342 11 F C 0.056 175.828 175.800 -0.045 0.000 1.121 11 F CA -1.041 56.934 58.000 -0.042 0.000 0.997 11 F CB 1.305 40.288 39.000 -0.027 0.000 1.130 11 F HN -0.036 nan 8.300 nan 0.000 0.454 12 M N 5.211 124.888 119.600 0.129 0.000 2.101 12 M HA 0.489 4.969 4.480 -0.000 0.000 0.340 12 M C -0.783 175.567 176.300 0.083 0.000 1.057 12 M CA 0.071 55.411 55.300 0.066 0.000 0.984 12 M CB 1.015 33.623 32.600 0.012 0.000 1.560 12 M HN 0.429 nan 8.290 nan 0.000 0.435 62 R N 5.099 125.655 120.500 0.093 0.000 2.439 62 R HA 0.800 5.140 4.340 -0.000 0.000 0.310 62 R C -1.617 174.784 176.300 0.168 0.000 0.955 62 R CA -0.369 55.815 56.100 0.140 0.000 0.853 62 R CB 1.151 31.570 30.300 0.198 0.000 1.171 62 R HN 0.638 nan 8.270 nan 0.000 0.449 63 I N 6.112 126.786 120.570 0.173 0.000 2.359 63 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 63 I C -0.429 175.833 176.117 0.241 0.000 1.018 63 I CA -0.922 60.478 61.300 0.167 0.000 1.173 63 I CB 0.612 38.666 38.000 0.089 0.000 1.326 63 I HN 0.493 nan 8.210 nan 0.000 0.462 64 Y N 7.667 127.966 120.300 -0.002 0.000 2.357 64 Y HA 0.133 4.683 4.550 -0.000 0.000 0.340 64 Y C -1.103 174.717 175.900 -0.134 0.000 1.260 64 Y CA -1.838 56.210 58.100 -0.086 0.000 1.425 64 Y CB -0.004 38.417 38.460 -0.065 0.000 1.326 64 Y HN 0.441 nan 8.280 nan 0.000 0.580 65 P HA -0.162 nan 4.420 nan 0.000 0.215 65 P C 0.848 178.120 177.300 -0.047 0.000 1.157 65 P CA 2.053 65.071 63.100 -0.137 0.000 0.868 65 P CB -0.002 31.569 31.700 -0.214 0.000 0.788 66 H N -2.410 116.724 119.070 0.107 0.000 3.497 66 H HA 0.223 4.779 4.556 -0.000 0.000 0.208 66 H C 1.891 177.273 175.328 0.090 0.000 1.373 66 H CA 0.609 56.711 56.048 0.090 0.000 1.502 66 H CB -0.974 28.841 29.762 0.088 0.000 1.556 66 H HN -0.024 nan 8.280 nan 0.000 0.911 67 G N 0.571 109.604 108.800 0.388 0.000 2.459 67 G HA2 0.023 3.983 3.960 -0.000 0.000 0.213 67 G HA3 0.023 3.983 3.960 -0.000 0.000 0.213 67 G C 0.634 175.643 174.900 0.183 0.000 1.155 67 G CA -0.142 45.074 45.100 0.193 0.000 0.811 67 G HN 0.270 nan 8.290 nan 0.000 0.534 68 L N 1.719 123.090 121.223 0.248 0.000 2.490 68 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 68 L C -0.530 176.340 176.870 -0.001 0.000 1.201 68 L CA 0.061 54.920 54.840 0.033 0.000 0.869 68 L CB 1.362 43.308 42.059 -0.190 0.000 1.123 68 L HN -0.076 nan 8.230 nan 0.000 0.484 69 V N 6.948 126.868 119.914 0.009 0.000 2.498 69 V HA 0.348 4.468 4.120 -0.000 0.000 0.283 69 V C -0.176 175.960 176.094 0.070 0.000 1.015 69 V CA -0.600 61.743 62.300 0.072 0.000 0.867 69 V CB 1.231 33.143 31.823 0.149 0.000 1.025 69 V HN 0.581 nan 8.190 nan 0.000 0.441 70 L N 4.916 126.129 121.223 -0.017 0.000 2.334 70 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 70 L C -0.587 176.303 176.870 0.033 0.000 1.036 70 L CA -0.738 54.087 54.840 -0.026 0.000 0.807 70 L CB 1.812 43.822 42.059 -0.081 0.000 1.231 70 L HN 0.447 nan 8.230 nan 0.000 0.438 71 L N 1.256 122.487 121.223 0.013 0.000 2.371 71 L HA 0.641 4.981 4.340 -0.000 0.000 0.262 71 L C -1.512 175.358 176.870 -0.000 0.000 1.006 71 L CA 0.036 54.894 54.840 0.029 0.000 0.818 71 L CB 2.298 44.390 42.059 0.055 0.000 1.354 71 L HN 0.508 nan 8.230 nan 0.000 0.415 72 D N 2.737 123.154 120.400 0.029 0.000 2.581 72 D HA 0.767 5.407 4.640 -0.000 0.000 0.232 72 D C -1.434 174.899 176.300 0.054 0.000 1.143 72 D CA -0.002 54.028 54.000 0.050 0.000 0.881 72 D CB 2.304 43.199 40.800 0.159 0.000 1.500 72 D HN 0.491 nan 8.370 nan 0.000 0.458 73 L N 1.992 123.260 121.223 0.074 0.000 2.666 73 L HA 0.237 4.577 4.340 -0.000 0.000 0.258 73 L C -1.049 175.898 176.870 0.129 0.000 0.991 73 L CA -0.431 54.451 54.840 0.070 0.000 0.916 73 L CB 1.561 43.630 42.059 0.017 0.000 1.199 73 L HN 0.243 nan 8.230 nan 0.000 0.439 74 Q N 1.297 121.173 119.800 0.128 0.000 2.317 74 Q HA 0.801 5.141 4.340 -0.000 0.000 0.229 74 Q C -0.144 175.891 176.000 0.058 0.000 0.984 74 Q CA 0.114 55.978 55.803 0.102 0.000 0.911 74 Q CB 1.742 30.510 28.738 0.050 0.000 1.217 74 Q HN 0.623 nan 8.270 nan 0.000 0.501 108 V N 1.352 121.264 119.914 -0.004 0.000 2.872 108 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 108 V C 0.561 176.560 176.094 -0.159 0.000 1.072 108 V CA 0.204 62.418 62.300 -0.143 0.000 1.148 108 V CB 0.936 32.672 31.823 -0.145 0.000 0.954 108 V HN 0.086 nan 8.190 nan 0.000 0.490 109 K N 3.017 123.275 120.400 -0.237 0.000 2.471 109 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 109 K C -0.561 175.913 176.600 -0.210 0.000 0.938 109 K CA -0.526 55.656 56.287 -0.175 0.000 0.796 109 K CB 1.293 33.711 32.500 -0.135 0.000 1.161 109 K HN 0.650 nan 8.250 nan 0.000 0.425 110 R N 6.447 126.854 120.500 -0.155 0.000 2.564 110 R HA 0.317 4.657 4.340 -0.000 0.000 0.282 110 R C -0.713 175.528 176.300 -0.099 0.000 1.573 110 R CA -0.429 55.585 56.100 -0.143 0.000 1.588 110 R CB 0.136 30.360 30.300 -0.126 0.000 1.154 110 R HN 0.624 nan 8.270 nan 0.000 0.606 111 L N 3.218 124.381 121.223 -0.098 0.000 2.499 111 L HA 0.163 4.502 4.340 -0.000 0.000 0.281 111 L C -1.663 175.173 176.870 -0.057 0.000 1.234 111 L CA -1.557 53.241 54.840 -0.070 0.000 0.839 111 L CB 0.149 42.165 42.059 -0.072 0.000 1.104 111 L HN 0.353 nan 8.230 nan 0.000 0.500 112 P HA 0.137 nan 4.420 nan 0.000 0.267 112 P C -2.410 174.885 177.300 -0.008 0.000 1.205 112 P CA -0.938 62.158 63.100 -0.006 0.000 0.765 112 P CB -0.135 31.580 31.700 0.025 0.000 0.828 113 P HA 0.065 nan 4.420 nan 0.000 0.265 113 P C -0.147 177.177 177.300 0.040 0.000 1.193 113 P CA 0.476 63.562 63.100 -0.023 0.000 0.765 113 P CB 0.244 31.939 31.700 -0.009 0.000 0.823 114 I N 2.439 123.019 120.570 0.016 0.000 2.428 114 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 114 I C 0.166 176.331 176.117 0.079 0.000 1.019 114 I CA -0.692 60.615 61.300 0.013 0.000 1.351 114 I CB 1.009 38.916 38.000 -0.155 0.000 1.412 114 I HN 0.001 nan 8.210 nan 0.000 0.513 115 V N 7.246 127.262 119.914 0.169 0.000 2.383 115 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 115 V C 0.172 176.325 176.094 0.098 0.000 1.036 115 V CA -0.578 61.809 62.300 0.145 0.000 0.889 115 V CB 0.886 32.809 31.823 0.167 0.000 0.985 115 V HN 0.649 nan 8.190 nan 0.000 0.459 116 R N 3.589 124.110 120.500 0.035 0.000 2.265 116 R HA 0.588 4.928 4.340 -0.000 0.000 0.328 116 R C 1.003 177.306 176.300 0.005 0.000 0.969 116 R CA 0.095 56.188 56.100 -0.011 0.000 0.832 116 R CB 1.349 31.613 30.300 -0.059 0.000 1.139 116 R HN 1.028 nan 8.270 nan 0.000 0.457 117 G N 1.879 110.684 108.800 0.008 0.000 2.141 117 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 117 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 117 G C 0.492 175.407 174.900 0.025 0.000 0.982 117 G CA -0.336 44.769 45.100 0.009 0.000 0.662 117 G HN 0.881 nan 8.290 nan 0.000 0.527 118 G N -0.378 108.449 108.800 0.046 0.000 2.484 118 G HA2 0.555 4.515 3.960 -0.000 0.000 0.235 118 G HA3 0.555 4.515 3.960 -0.000 0.000 0.235 118 G C 1.274 176.198 174.900 0.038 0.000 1.282 118 G CA 0.697 45.825 45.100 0.047 0.000 0.857 118 G HN 1.394 nan 8.290 nan 0.000 0.571 119 A N 1.860 124.700 122.820 0.032 0.000 2.067 119 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 119 A C 1.169 178.776 177.584 0.039 0.000 1.158 119 A CA 0.598 52.652 52.037 0.029 0.000 0.661 119 A CB -0.114 18.899 19.000 0.021 0.000 0.801 119 A HN 0.582 nan 8.150 nan 0.000 0.452 120 I N 0.831 121.427 120.570 0.043 0.000 2.371 120 I HA 0.169 4.338 4.170 -0.000 0.000 0.282 120 I C -0.988 175.165 176.117 0.061 0.000 1.031 120 I CA -0.675 60.659 61.300 0.056 0.000 1.180 120 I CB 1.323 39.350 38.000 0.046 0.000 1.336 120 I HN -0.020 nan 8.210 nan 0.000 0.467 121 D N 5.793 126.256 120.400 0.104 0.000 2.325 121 D HA 0.157 4.796 4.640 -0.000 0.000 0.251 121 D C 0.872 177.218 176.300 0.076 0.000 1.196 121 D CA 0.105 54.143 54.000 0.062 0.000 0.866 121 D CB 0.944 41.785 40.800 0.069 0.000 1.101 121 D HN 0.399 nan 8.370 nan 0.000 0.476 122 R N 2.560 122.947 120.500 -0.189 0.000 2.334 122 R HA 0.083 4.423 4.340 -0.000 0.000 0.212 122 R C -0.167 175.922 176.300 -0.352 0.000 0.897 122 R CA 0.011 55.962 56.100 -0.249 0.000 1.056 122 R CB 0.461 30.470 30.300 -0.485 0.000 1.046 122 R HN 0.417 nan 8.270 nan 0.000 0.513 123 Y N -0.421 119.665 120.300 -0.356 0.000 2.504 123 Y HA 0.203 4.753 4.550 -0.000 0.000 0.339 123 Y C -0.748 174.778 175.900 -0.623 0.000 0.974 123 Y CA -0.997 56.914 58.100 -0.314 0.000 1.232 123 Y CB 0.414 38.729 38.460 -0.242 0.000 1.108 123 Y HN -0.018 nan 8.280 nan 0.000 0.509 124 W N 5.450 126.935 121.300 0.308 0.000 2.416 124 W HA 0.474 5.134 4.660 -0.000 0.000 0.294 124 W C -2.463 174.191 176.519 0.225 0.000 0.966 124 W CA -2.262 55.205 57.345 0.203 0.000 1.686 124 W CB 0.699 30.175 29.460 0.027 0.000 1.612 124 W HN 0.350 nan 8.180 nan 0.000 0.420 125 P HA -0.092 nan 4.420 nan 0.000 0.263 125 P C 0.762 178.188 177.300 0.210 0.000 1.168 125 P CA 0.760 63.978 63.100 0.196 0.000 0.759 125 P CB 0.555 32.328 31.700 0.121 0.000 0.782 126 T N 0.001 114.662 114.554 0.178 0.000 2.748 126 T HA 0.273 4.623 4.350 -0.000 0.000 0.304 126 T C 1.486 176.274 174.700 0.147 0.000 1.041 126 T CA -0.067 62.134 62.100 0.168 0.000 1.033 126 T CB 0.496 69.456 68.868 0.154 0.000 0.995 126 T HN 0.341 nan 8.240 nan 0.000 0.536 127 A N 1.331 124.255 122.820 0.173 0.000 1.940 127 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 127 A C 1.907 179.546 177.584 0.091 0.000 1.176 127 A CA 1.616 53.741 52.037 0.147 0.000 0.631 127 A CB -0.925 18.200 19.000 0.207 0.000 0.814 127 A HN 0.983 nan 8.150 nan 0.000 0.446 128 D N -1.471 118.978 120.400 0.082 0.000 2.324 128 D HA 0.236 4.876 4.640 -0.000 0.000 0.235 128 D C 1.034 177.369 176.300 0.058 0.000 1.095 128 D CA 0.786 54.819 54.000 0.056 0.000 0.871 128 D CB -0.827 39.998 40.800 0.042 0.000 0.906 128 D HN 0.855 nan 8.370 nan 0.000 0.522 129 G N 0.802 109.645 108.800 0.070 0.000 2.149 129 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.235 129 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.235 129 G C -0.030 174.906 174.900 0.059 0.000 1.018 129 G CA -0.332 44.805 45.100 0.062 0.000 0.728 129 G HN 0.431 nan 8.290 nan 0.000 0.508 130 R N -0.659 119.884 120.500 0.071 0.000 2.349 130 R HA 0.517 4.857 4.340 -0.000 0.000 0.299 130 R C 0.235 176.581 176.300 0.076 0.000 1.027 130 R CA -0.997 55.142 56.100 0.064 0.000 0.958 130 R CB 1.209 31.547 30.300 0.063 0.000 1.047 130 R HN 0.188 nan 8.270 nan 0.000 0.468 131 L N 5.131 126.389 121.223 0.058 0.000 2.456 131 L HA 0.161 4.501 4.340 -0.000 0.000 0.277 131 L C -0.647 176.278 176.870 0.091 0.000 1.124 131 L CA -0.034 54.846 54.840 0.066 0.000 0.880 131 L CB 0.725 42.799 42.059 0.025 0.000 1.192 131 L HN 0.429 nan 8.230 nan 0.000 0.463 132 V N 2.557 122.554 119.914 0.138 0.000 2.577 132 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 132 V C -0.370 175.833 176.094 0.181 0.000 1.042 132 V CA -0.888 61.475 62.300 0.104 0.000 0.872 132 V CB 1.506 33.331 31.823 0.004 0.000 0.998 132 V HN 0.828 nan 8.190 nan 0.000 0.423 133 E N 3.497 123.780 120.200 0.139 0.000 2.200 133 E HA 0.440 4.790 4.350 -0.000 0.000 0.283 133 E C -1.464 175.133 176.600 -0.005 0.000 1.015 133 E CA -0.602 55.841 56.400 0.071 0.000 0.819 133 E CB 1.011 30.745 29.700 0.057 0.000 1.081 133 E HN 0.780 nan 8.360 nan 0.000 0.397 134 Y N 1.828 122.149 120.300 0.036 0.000 2.354 134 Y HA 0.060 4.610 4.550 -0.000 0.000 0.322 134 Y C 0.753 176.662 175.900 0.016 0.000 1.253 134 Y CA -0.701 57.460 58.100 0.100 0.000 1.272 134 Y CB 0.921 39.497 38.460 0.193 0.000 1.255 134 Y HN 0.548 nan 8.280 nan 0.000 0.500 135 D N 1.417 121.926 120.400 0.181 0.000 2.885 135 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 135 D C -0.365 175.964 176.300 0.049 0.000 1.129 135 D CA 0.236 54.268 54.000 0.054 0.000 0.991 135 D CB -0.658 40.123 40.800 -0.031 0.000 1.137 135 D HN 0.140 nan 8.370 nan 0.000 0.459 136 I N 1.895 122.514 120.570 0.083 0.000 2.395 136 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 136 I C 0.692 176.842 176.117 0.054 0.000 1.023 136 I CA -0.328 61.009 61.300 0.063 0.000 1.350 136 I CB 1.347 39.409 38.000 0.104 0.000 1.409 136 I HN 0.152 nan 8.210 nan 0.000 0.507 137 D N 3.265 123.715 120.400 0.083 0.000 2.594 137 D HA 0.181 4.821 4.640 -0.000 0.000 0.256 137 D C 0.037 176.394 176.300 0.095 0.000 1.393 137 D CA -0.170 53.884 54.000 0.090 0.000 0.797 137 D CB 0.562 41.422 40.800 0.101 0.000 1.110 137 D HN 0.603 nan 8.370 nan 0.000 0.495 138 E N 0.278 120.536 120.200 0.097 0.000 2.481 138 E HA 0.197 4.547 4.350 -0.000 0.000 0.301 138 E C -1.507 175.116 176.600 0.038 0.000 0.948 138 E CA -0.628 55.808 56.400 0.059 0.000 0.804 138 E CB 2.357 32.082 29.700 0.042 0.000 1.265 138 E HN -0.125 nan 8.360 nan 0.000 0.406 139 V N 5.053 124.975 119.914 0.013 0.000 2.364 139 V HA 0.028 4.148 4.120 -0.000 0.000 0.252 139 V C 1.289 177.347 176.094 -0.060 0.000 1.075 139 V CA 0.052 62.345 62.300 -0.012 0.000 1.033 139 V CB 0.567 32.388 31.823 -0.004 0.000 1.116 139 V HN 0.613 nan 8.190 nan 0.000 0.488 140 V N 4.335 124.188 119.914 -0.102 0.000 2.488 140 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 140 V C 0.349 176.283 176.094 -0.265 0.000 1.046 140 V CA 1.330 63.483 62.300 -0.246 0.000 1.053 140 V CB -0.431 31.177 31.823 -0.358 0.000 0.679 140 V HN 0.812 nan 8.190 nan 0.000 0.458 141 Y N -0.234 119.889 120.300 -0.295 0.000 2.436 141 Y HA 0.554 5.104 4.550 -0.000 0.000 0.327 141 Y C -1.829 174.013 175.900 -0.098 0.000 1.138 141 Y CA -1.468 56.516 58.100 -0.194 0.000 1.042 141 Y CB 1.923 40.270 38.460 -0.188 0.000 1.302 141 Y HN 0.048 nan 8.280 nan 0.000 0.439 142 D N 4.610 124.685 120.400 -0.541 0.000 2.337 142 D HA 0.268 4.908 4.640 -0.000 0.000 0.238 142 D C -1.585 174.438 176.300 -0.462 0.000 1.331 142 D CA -0.125 53.650 54.000 -0.375 0.000 0.967 142 D CB 0.745 41.448 40.800 -0.162 0.000 1.382 142 D HN 0.530 nan 8.370 nan 0.000 0.549 143 E N 1.281 121.170 120.200 -0.518 0.000 2.340 143 E HA 0.338 4.688 4.350 -0.000 0.000 0.273 143 E C -0.895 175.636 176.600 -0.114 0.000 0.891 143 E CA -0.669 55.538 56.400 -0.322 0.000 0.757 143 E CB 1.781 31.247 29.700 -0.389 0.000 1.231 143 E HN 0.281 nan 8.360 nan 0.000 0.439 144 D N 1.436 121.798 120.400 -0.063 0.000 2.313 144 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 144 D C 0.420 176.722 176.300 0.003 0.000 1.142 144 D CA 0.033 54.022 54.000 -0.017 0.000 0.847 144 D CB 1.182 41.969 40.800 -0.022 0.000 1.082 144 D HN 0.367 nan 8.370 nan 0.000 0.480 145 S N 2.415 118.138 115.700 0.038 0.000 2.652 145 S HA 0.353 4.823 4.470 -0.000 0.000 0.267 145 S C -1.640 172.930 174.600 -0.050 0.000 1.201 145 S CA -0.898 57.325 58.200 0.040 0.000 0.996 145 S CB 1.154 64.431 63.200 0.129 0.000 1.054 145 S HN 0.087 nan 8.310 nan 0.000 0.561 146 P HA 0.035 nan 4.420 nan 0.000 0.222 146 P C 0.318 177.331 177.300 -0.478 0.000 1.147 146 P CA 1.165 64.026 63.100 -0.398 0.000 0.790 146 P CB -0.142 31.172 31.700 -0.644 0.000 0.780 147 Y N -0.737 119.576 120.300 0.022 0.000 2.396 147 Y HA 0.173 4.723 4.550 -0.000 0.000 0.292 147 Y C 1.519 177.432 175.900 0.021 0.000 1.128 147 Y CA 0.080 58.194 58.100 0.023 0.000 1.194 147 Y CB 0.002 38.478 38.460 0.027 0.000 1.124 147 Y HN -0.016 nan 8.280 nan 0.000 0.543 148 Q N -0.256 119.638 119.800 0.157 0.000 2.575 148 Q HA 0.193 4.533 4.340 -0.000 0.000 0.290 148 Q C -1.483 174.556 176.000 0.066 0.000 0.963 148 Q CA -0.906 54.955 55.803 0.097 0.000 0.783 148 Q CB 1.547 30.342 28.738 0.095 0.000 1.467 148 Q HN 0.180 nan 8.270 nan 0.000 0.402 149 N N 1.109 119.835 118.700 0.043 0.000 2.497 149 N HA 0.256 4.996 4.740 -0.000 0.000 0.268 149 N C -0.905 174.621 175.510 0.028 0.000 1.171 149 N CA 0.023 53.090 53.050 0.028 0.000 0.948 149 N CB 0.491 38.993 38.487 0.025 0.000 1.069 149 N HN 0.484 nan 8.380 nan 0.000 0.460 150 I N 3.381 123.975 120.570 0.039 0.000 2.411 150 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 150 I C -0.347 175.813 176.117 0.072 0.000 1.012 150 I CA -0.654 60.698 61.300 0.085 0.000 1.119 150 I CB 1.458 39.595 38.000 0.228 0.000 1.261 150 I HN 0.296 nan 8.210 nan 0.000 0.448 151 K N 7.080 127.472 120.400 -0.013 0.000 2.221 151 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 151 K C -0.877 175.692 176.600 -0.051 0.000 0.944 151 K CA -0.717 55.540 56.287 -0.049 0.000 0.823 151 K CB 2.859 35.259 32.500 -0.167 0.000 1.113 151 K HN 0.502 nan 8.250 nan 0.000 0.431 152 I N 4.791 125.364 120.570 0.004 0.000 2.439 152 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 152 I C -0.811 175.252 176.117 -0.090 0.000 1.023 152 I CA -0.650 60.616 61.300 -0.058 0.000 1.100 152 I CB 1.012 38.997 38.000 -0.026 0.000 1.238 152 I HN 0.335 nan 8.210 nan 0.000 0.445 153 L N 5.165 126.315 121.223 -0.122 0.000 2.346 153 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 153 L C -0.470 176.385 176.870 -0.024 0.000 1.007 153 L CA -0.974 53.821 54.840 -0.074 0.000 0.818 153 L CB 1.933 43.927 42.059 -0.108 0.000 1.284 153 L HN 0.517 nan 8.230 nan 0.000 0.424 154 H N 1.616 120.654 119.070 -0.052 0.000 2.620 154 H HA 0.311 4.867 4.556 -0.000 0.000 0.313 154 H C -0.389 174.947 175.328 0.014 0.000 1.075 154 H CA 0.010 56.045 56.048 -0.022 0.000 1.397 154 H CB 1.380 31.127 29.762 -0.024 0.000 1.446 154 H HN 0.549 nan 8.280 nan 0.000 0.493 155 S N 4.421 119.779 115.700 -0.570 0.000 2.475 155 S HA 0.231 4.700 4.470 -0.000 0.000 0.298 155 S C 0.999 175.197 174.600 -0.670 0.000 1.119 155 S CA -0.899 57.063 58.200 -0.397 0.000 1.085 155 S CB 0.924 64.134 63.200 0.016 0.000 1.028 155 S HN 0.758 nan 8.310 nan 0.000 0.489 156 K N 2.714 122.888 120.400 -0.375 0.000 2.032 156 K HA -0.156 4.163 4.320 -0.000 0.000 0.209 156 K C 2.167 178.641 176.600 -0.210 0.000 1.048 156 K CA 2.147 58.316 56.287 -0.198 0.000 0.927 156 K CB -0.315 32.133 32.500 -0.086 0.000 0.712 156 K HN 0.927 nan 8.250 nan 0.000 0.441 157 Q N -1.148 118.454 119.800 -0.331 0.000 2.250 157 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 157 Q C 1.512 177.265 176.000 -0.412 0.000 0.941 157 Q CA 0.916 56.463 55.803 -0.427 0.000 0.872 157 Q CB -0.083 28.278 28.738 -0.628 0.000 0.965 157 Q HN 0.150 nan 8.270 nan 0.000 0.480 158 F N 1.171 121.088 119.950 -0.056 0.000 2.776 158 F HA 0.397 4.924 4.527 -0.000 0.000 0.300 158 F C 1.536 177.297 175.800 -0.065 0.000 1.116 158 F CA 0.467 58.443 58.000 -0.041 0.000 1.375 158 F CB 0.179 39.178 39.000 -0.001 0.000 1.109 158 F HN 0.322 nan 8.300 nan 0.000 0.585 159 G N 0.841 109.642 108.800 0.002 0.000 2.553 159 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.242 159 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.242 159 G C -0.312 174.601 174.900 0.022 0.000 1.277 159 G CA -0.512 44.609 45.100 0.036 0.000 0.910 159 G HN 0.346 nan 8.290 nan 0.000 0.576 160 N N -0.014 118.742 118.700 0.093 0.000 2.520 160 N HA 0.485 5.225 4.740 -0.000 0.000 0.273 160 N C -0.084 175.412 175.510 -0.022 0.000 1.155 160 N CA -0.145 52.940 53.050 0.058 0.000 0.967 160 N CB 0.723 39.258 38.487 0.079 0.000 1.092 160 N HN 0.478 nan 8.380 nan 0.000 0.457 161 I N 2.894 123.413 120.570 -0.085 0.000 2.389 161 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 161 I C -0.612 175.381 176.117 -0.208 0.000 0.999 161 I CA -0.868 60.332 61.300 -0.168 0.000 1.129 161 I CB 1.406 39.248 38.000 -0.264 0.000 1.288 161 I HN 0.312 nan 8.210 nan 0.000 0.444 162 L N 8.507 129.617 121.223 -0.189 0.000 2.319 162 L HA 0.458 4.798 4.340 -0.000 0.000 0.280 162 L C -0.649 176.060 176.870 -0.269 0.000 1.099 162 L CA 0.507 55.235 54.840 -0.187 0.000 0.828 162 L CB 0.264 42.238 42.059 -0.143 0.000 1.150 162 L HN 0.423 nan 8.230 nan 0.000 0.442 163 I N 6.729 127.118 120.570 -0.302 0.000 2.439 163 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 163 I C -0.937 175.030 176.117 -0.250 0.000 1.023 163 I CA -0.407 60.657 61.300 -0.392 0.000 1.100 163 I CB 1.386 38.952 38.000 -0.724 0.000 1.238 163 I HN 0.455 nan 8.210 nan 0.000 0.445 164 L N 5.401 126.516 121.223 -0.180 0.000 2.296 164 L HA 0.392 4.732 4.340 -0.000 0.000 0.286 164 L C 0.813 177.647 176.870 -0.060 0.000 1.023 164 L CA -0.516 54.270 54.840 -0.091 0.000 0.812 164 L CB 1.652 43.670 42.059 -0.069 0.000 1.223 164 L HN 0.692 nan 8.230 nan 0.000 0.421 165 S N 2.635 118.325 115.700 -0.016 0.000 3.521 165 S HA -0.237 4.233 4.470 -0.000 0.000 0.362 165 S C 1.198 175.826 174.600 0.047 0.000 1.044 165 S CA 0.985 59.198 58.200 0.022 0.000 1.091 165 S CB -1.111 62.106 63.200 0.029 0.000 0.908 165 S HN 1.303 nan 8.310 nan 0.000 0.473 166 G N 0.186 109.011 108.800 0.041 0.000 2.176 166 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 166 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 166 G C -0.401 174.563 174.900 0.107 0.000 0.979 166 G CA 0.308 45.521 45.100 0.189 0.000 0.641 166 G HN 0.808 nan 8.290 nan 0.000 0.530 167 D N 0.547 120.921 120.400 -0.044 0.000 2.308 167 D HA 0.489 5.129 4.640 -0.000 0.000 0.242 167 D C 0.551 176.710 176.300 -0.235 0.000 1.059 167 D CA -0.555 53.394 54.000 -0.084 0.000 0.830 167 D CB 1.587 42.352 40.800 -0.058 0.000 1.161 167 D HN 0.171 nan 8.370 nan 0.000 0.494 168 V N 5.509 125.244 119.914 -0.298 0.000 2.434 168 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 168 V C 1.210 177.048 176.094 -0.427 0.000 1.005 168 V CA 0.278 62.334 62.300 -0.407 0.000 1.089 168 V CB 0.224 31.803 31.823 -0.406 0.000 0.978 168 V HN 0.536 nan 8.190 nan 0.000 0.474 169 N N 3.656 122.157 118.700 -0.332 0.000 2.258 169 N HA 0.265 5.005 4.740 -0.000 0.000 0.183 169 N C -0.273 175.085 175.510 -0.254 0.000 1.029 169 N CA 0.471 53.344 53.050 -0.295 0.000 0.857 169 N CB 0.222 38.571 38.487 -0.231 0.000 1.008 169 N HN 0.512 nan 8.380 nan 0.000 0.433 170 L N -1.000 120.090 121.223 -0.221 0.000 2.612 170 L HA 0.683 5.023 4.340 -0.000 0.000 0.256 170 L C -1.792 174.976 176.870 -0.170 0.000 0.949 170 L CA -0.723 53.991 54.840 -0.210 0.000 0.867 170 L CB 1.604 43.491 42.059 -0.287 0.000 1.417 170 L HN 0.020 nan 8.230 nan 0.000 0.414 171 A N 2.170 124.903 122.820 -0.146 0.000 2.330 171 A HA 0.617 4.937 4.320 -0.000 0.000 0.329 171 A C 0.527 178.073 177.584 -0.064 0.000 1.135 171 A CA -0.358 51.621 52.037 -0.097 0.000 0.817 171 A CB 0.926 19.876 19.000 -0.084 0.000 1.269 171 A HN 0.871 nan 8.150 nan 0.000 0.469 172 E N 0.293 120.484 120.200 -0.015 0.000 2.333 172 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 172 E C 1.666 178.272 176.600 0.009 0.000 1.007 172 E CA 1.415 57.812 56.400 -0.005 0.000 0.845 172 E CB -0.015 29.698 29.700 0.021 0.000 0.766 172 E HN 0.767 nan 8.360 nan 0.000 0.507 173 S N 0.321 116.048 115.700 0.045 0.000 2.527 173 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 173 S C 0.710 175.312 174.600 0.003 0.000 0.985 173 S CA 0.237 58.478 58.200 0.067 0.000 0.921 173 S CB 0.215 63.542 63.200 0.212 0.000 0.772 173 S HN 0.054 nan 8.310 nan 0.000 0.529 174 D N 1.801 122.166 120.400 -0.059 0.000 2.881 174 D HA 0.198 4.838 4.640 -0.000 0.000 0.240 174 D C 1.124 177.372 176.300 -0.086 0.000 1.249 174 D CA -0.177 53.755 54.000 -0.114 0.000 0.839 174 D CB 0.515 41.183 40.800 -0.219 0.000 1.042 174 D HN 0.250 nan 8.370 nan 0.000 0.475 175 L N 1.225 122.411 121.223 -0.063 0.000 2.189 175 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 175 L C 2.055 178.879 176.870 -0.077 0.000 1.097 175 L CA 1.547 56.350 54.840 -0.062 0.000 0.764 175 L CB -0.365 41.659 42.059 -0.058 0.000 0.900 175 L HN 0.127 nan 8.230 nan 0.000 0.436 176 A N -1.235 121.532 122.820 -0.088 0.000 1.940 176 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 176 A C 2.287 179.757 177.584 -0.189 0.000 1.176 176 A CA 1.825 53.785 52.037 -0.130 0.000 0.631 176 A CB -1.175 17.759 19.000 -0.110 0.000 0.814 176 A HN 0.676 nan 8.150 nan 0.000 0.446 177 Y N 1.127 121.270 120.300 -0.260 0.000 2.097 177 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 177 Y C 2.693 178.441 175.900 -0.253 0.000 1.152 177 Y CA 2.546 60.518 58.100 -0.214 0.000 1.136 177 Y CB -0.542 37.826 38.460 -0.153 0.000 0.975 177 Y HN 0.322 nan 8.280 nan 0.000 0.498 178 T N 0.419 115.047 114.554 0.124 0.000 2.708 178 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 178 T C 1.838 176.422 174.700 -0.193 0.000 1.037 178 T CA 1.733 63.845 62.100 0.019 0.000 1.146 178 T CB -0.364 68.501 68.868 -0.005 0.000 0.865 178 T HN 0.275 nan 8.240 nan 0.000 0.435 179 R N 0.831 121.198 120.500 -0.222 0.000 2.083 179 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 179 R C 2.609 178.676 176.300 -0.388 0.000 1.137 179 R CA 1.599 57.544 56.100 -0.259 0.000 0.951 179 R CB -0.543 29.633 30.300 -0.206 0.000 0.851 179 R HN 0.394 nan 8.270 nan 0.000 0.434 180 A N 0.529 123.010 122.820 -0.566 0.000 1.873 180 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 180 A C 2.170 179.285 177.584 -0.781 0.000 1.186 180 A CA 1.415 52.982 52.037 -0.783 0.000 0.616 180 A CB -0.592 17.639 19.000 -1.283 0.000 0.823 180 A HN 0.468 nan 8.150 nan 0.000 0.442 181 I N -0.966 119.144 120.570 -0.768 0.000 3.010 181 I HA -0.127 4.042 4.170 -0.000 0.000 0.271 181 I C 1.683 177.525 176.117 -0.459 0.000 1.293 181 I CA 0.889 61.977 61.300 -0.352 0.000 1.452 181 I CB -0.008 37.916 38.000 -0.126 0.000 1.082 181 I HN 0.333 nan 8.210 nan 0.000 0.484 182 M N -0.670 118.607 119.600 -0.538 0.000 2.428 182 M HA 0.258 4.737 4.480 -0.000 0.000 0.239 182 M C 1.191 177.009 176.300 -0.802 0.000 1.121 182 M CA 0.652 55.630 55.300 -0.538 0.000 1.019 182 M CB 0.790 33.206 32.600 -0.308 0.000 1.485 182 M HN 0.320 nan 8.290 nan 0.000 0.484 183 G N 0.026 108.221 108.800 -1.008 0.000 2.144 183 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 183 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 183 G C 0.336 175.048 174.900 -0.314 0.000 0.988 183 G CA -0.022 44.623 45.100 -0.759 0.000 0.659 183 G HN 0.348 nan 8.290 nan 0.000 0.522 184 S N -1.752 113.762 115.700 -0.311 0.000 3.706 184 S HA 0.110 4.580 4.470 -0.000 0.000 0.363 184 S C 2.634 177.154 174.600 -0.133 0.000 0.999 184 S CA 1.949 60.025 58.200 -0.207 0.000 1.143 184 S CB -1.396 61.702 63.200 -0.170 0.000 0.902 184 S HN 2.688 nan 8.310 nan 0.000 0.476 185 G N 0.365 109.094 108.800 -0.119 0.000 2.168 185 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 185 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 185 G C 0.604 175.473 174.900 -0.052 0.000 0.977 185 G CA 1.021 46.080 45.100 -0.069 0.000 0.659 185 G HN 0.653 nan 8.290 nan 0.000 0.533 186 K N -0.115 120.249 120.400 -0.060 0.000 2.361 186 K HA 0.124 4.444 4.320 -0.000 0.000 0.196 186 K C 0.585 177.159 176.600 -0.044 0.000 1.039 186 K CA 0.506 56.770 56.287 -0.038 0.000 1.001 186 K CB 0.173 32.663 32.500 -0.016 0.000 0.795 186 K HN 0.395 nan 8.250 nan 0.000 0.495 187 E N 1.494 121.637 120.200 -0.095 0.000 2.231 187 E HA 0.080 4.430 4.350 -0.000 0.000 0.277 187 E C -0.931 175.538 176.600 -0.218 0.000 0.999 187 E CA -0.342 55.934 56.400 -0.208 0.000 0.827 187 E CB 1.241 30.618 29.700 -0.538 0.000 1.101 187 E HN -0.013 nan 8.360 nan 0.000 0.393 188 D N 1.784 122.089 120.400 -0.159 0.000 2.317 188 D HA 0.080 4.719 4.640 -0.000 0.000 0.234 188 D C -0.180 176.063 176.300 -0.096 0.000 1.112 188 D CA -0.406 53.554 54.000 -0.066 0.000 0.840 188 D CB 0.337 41.135 40.800 -0.004 0.000 1.078 188 D HN 0.343 nan 8.370 nan 0.000 0.486 189 Y N 1.345 121.668 120.300 0.037 0.000 2.523 189 Y HA 0.023 4.573 4.550 -0.000 0.000 0.279 189 Y C 1.263 177.217 175.900 0.090 0.000 1.139 189 Y CA 0.073 58.214 58.100 0.067 0.000 1.296 189 Y CB 0.124 38.578 38.460 -0.011 0.000 1.045 189 Y HN 0.252 nan 8.280 nan 0.000 0.538 190 T N 1.228 115.889 114.554 0.179 0.000 2.656 190 T HA 0.082 4.432 4.350 -0.000 0.000 0.258 190 T C 1.399 176.171 174.700 0.120 0.000 1.020 190 T CA 1.373 63.547 62.100 0.123 0.000 1.191 190 T CB -0.425 68.490 68.868 0.078 0.000 1.004 190 T HN 0.764 nan 8.240 nan 0.000 0.498 191 G N 2.422 111.291 108.800 0.115 0.000 2.189 191 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 191 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 191 G C 0.407 175.381 174.900 0.123 0.000 0.975 191 G CA 0.632 45.791 45.100 0.099 0.000 0.644 191 G HN 0.638 nan 8.290 nan 0.000 0.537 192 K N 0.556 121.067 120.400 0.184 0.000 2.118 192 K HA 0.595 4.915 4.320 -0.000 0.000 0.240 192 K C -0.188 176.561 176.600 0.249 0.000 1.035 192 K CA -0.427 56.001 56.287 0.235 0.000 0.899 192 K CB 0.399 33.128 32.500 0.382 0.000 1.085 192 K HN 0.100 nan 8.250 nan 0.000 0.498 193 D N 0.167 120.737 120.400 0.282 0.000 2.620 193 D HA 0.326 4.966 4.640 -0.000 0.000 0.252 193 D C -1.313 175.251 176.300 0.440 0.000 1.207 193 D CA -0.325 53.856 54.000 0.302 0.000 0.884 193 D CB 1.469 42.387 40.800 0.197 0.000 1.262 193 D HN 0.007 nan 8.370 nan 0.000 0.552 194 V N 2.616 122.767 119.914 0.396 0.000 2.604 194 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 194 V C -0.507 175.612 176.094 0.041 0.000 1.043 194 V CA -0.931 61.553 62.300 0.306 0.000 0.888 194 V CB 2.203 34.185 31.823 0.265 0.000 0.995 194 V HN 0.338 nan 8.190 nan 0.000 0.429 195 L N 5.990 127.065 121.223 -0.246 0.000 2.305 195 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 195 L C -0.636 176.150 176.870 -0.141 0.000 1.013 195 L CA 0.105 54.666 54.840 -0.466 0.000 0.819 195 L CB 1.090 42.469 42.059 -1.132 0.000 1.227 195 L HN 0.554 nan 8.230 nan 0.000 0.417 196 I N 5.975 126.503 120.570 -0.070 0.000 2.354 196 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 196 I C -0.608 175.501 176.117 -0.012 0.000 0.989 196 I CA -0.483 60.805 61.300 -0.020 0.000 1.188 196 I CB 1.346 39.338 38.000 -0.014 0.000 1.342 196 I HN 0.447 nan 8.210 nan 0.000 0.457 197 L N 6.336 127.561 121.223 0.003 0.000 2.282 197 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 197 L C 1.026 177.897 176.870 0.003 0.000 1.033 197 L CA -0.221 54.624 54.840 0.009 0.000 0.807 197 L CB 0.989 43.066 42.059 0.030 0.000 1.209 197 L HN 0.948 nan 8.230 nan 0.000 0.423 198 G N 2.502 111.295 108.800 -0.012 0.000 2.531 198 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.274 198 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.274 198 G C 0.705 175.592 174.900 -0.021 0.000 1.159 198 G CA 0.057 45.143 45.100 -0.023 0.000 0.969 198 G HN 1.563 nan 8.290 nan 0.000 0.554 199 G N -1.255 107.532 108.800 -0.022 0.000 2.141 199 G HA2 0.155 4.115 3.960 -0.000 0.000 0.242 199 G HA3 0.155 4.115 3.960 -0.000 0.000 0.242 199 G C 2.206 177.075 174.900 -0.050 0.000 0.982 199 G CA 1.158 46.239 45.100 -0.030 0.000 0.662 199 G HN 2.421 nan 8.290 nan 0.000 0.527 200 G N 1.193 109.962 108.800 -0.052 0.000 2.581 200 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.223 200 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.223 200 G C 1.236 176.095 174.900 -0.069 0.000 1.094 200 G CA 1.899 46.966 45.100 -0.055 0.000 0.736 200 G HN 0.976 nan 8.290 nan 0.000 0.588 201 D N -1.504 118.845 120.400 -0.084 0.000 2.347 201 D HA 0.254 4.894 4.640 -0.000 0.000 0.213 201 D C 1.873 178.116 176.300 -0.094 0.000 0.985 201 D CA 0.829 54.771 54.000 -0.096 0.000 0.879 201 D CB -0.488 40.238 40.800 -0.124 0.000 0.919 201 D HN 0.463 nan 8.370 nan 0.000 0.526 202 G N -0.384 108.361 108.800 -0.092 0.000 2.168 202 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.263 202 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.263 202 G C 1.182 176.014 174.900 -0.115 0.000 0.977 202 G CA 0.482 45.518 45.100 -0.107 0.000 0.659 202 G HN 0.649 nan 8.290 nan 0.000 0.533 203 G N 0.488 109.228 108.800 -0.100 0.000 2.433 203 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.216 203 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.216 203 G C 1.750 176.589 174.900 -0.100 0.000 1.186 203 G CA 1.319 46.362 45.100 -0.094 0.000 0.779 203 G HN 0.625 nan 8.290 nan 0.000 0.543 204 I N -0.001 120.517 120.570 -0.087 0.000 2.202 204 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 204 I C 2.573 178.591 176.117 -0.165 0.000 1.091 204 I CA 0.442 61.673 61.300 -0.114 0.000 1.368 204 I CB -0.264 37.690 38.000 -0.076 0.000 1.058 204 I HN 0.136 nan 8.210 nan 0.000 0.410 205 L N 0.619 121.745 121.223 -0.161 0.000 2.012 205 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 205 L C 2.693 179.410 176.870 -0.256 0.000 1.073 205 L CA 1.830 56.539 54.840 -0.219 0.000 0.748 205 L CB -0.658 41.258 42.059 -0.239 0.000 0.891 205 L HN 0.470 nan 8.230 nan 0.000 0.431 206 C N -0.174 118.998 119.300 -0.214 0.000 2.413 206 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 206 C C 2.741 177.633 174.990 -0.164 0.000 1.236 206 C CA 1.316 60.221 59.018 -0.188 0.000 1.735 206 C CB -0.905 26.751 27.740 -0.141 0.000 2.031 206 C HN 0.635 nan 8.230 nan 0.000 0.474 207 E N 0.566 120.671 120.200 -0.159 0.000 2.046 207 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 207 E C 2.170 178.657 176.600 -0.189 0.000 0.982 207 E CA 1.174 57.481 56.400 -0.156 0.000 0.800 207 E CB -0.552 29.055 29.700 -0.155 0.000 0.756 207 E HN 0.700 nan 8.360 nan 0.000 0.449 208 I N 0.865 121.287 120.570 -0.247 0.000 2.226 208 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 208 I C 2.334 178.338 176.117 -0.188 0.000 1.100 208 I CA 0.765 61.874 61.300 -0.318 0.000 1.374 208 I CB -0.186 37.593 38.000 -0.368 0.000 1.057 208 I HN -0.061 nan 8.210 nan 0.000 0.413 209 V N 1.101 120.923 119.914 -0.154 0.000 2.720 209 V HA -0.249 3.870 4.120 -0.000 0.000 0.256 209 V C 2.030 178.097 176.094 -0.045 0.000 1.082 209 V CA 1.641 63.890 62.300 -0.084 0.000 1.101 209 V CB -0.647 31.090 31.823 -0.143 0.000 0.693 209 V HN 0.421 nan 8.190 nan 0.000 0.479 210 K N -0.397 119.962 120.400 -0.068 0.000 2.487 210 K HA 0.144 4.464 4.320 -0.000 0.000 0.192 210 K C 1.304 177.890 176.600 -0.023 0.000 1.027 210 K CA 0.470 56.732 56.287 -0.041 0.000 1.054 210 K CB 0.091 32.559 32.500 -0.053 0.000 0.824 210 K HN 0.397 nan 8.250 nan 0.000 0.510 211 L N 0.508 121.718 121.223 -0.023 0.000 2.728 211 L HA 0.139 4.479 4.340 -0.000 0.000 0.238 211 L C -0.327 176.575 176.870 0.053 0.000 1.143 211 L CA -0.080 54.769 54.840 0.016 0.000 0.937 211 L CB 0.061 42.130 42.059 0.016 0.000 1.225 211 L HN 0.093 nan 8.230 nan 0.000 0.507 212 K N -0.241 120.186 120.400 0.044 0.000 3.239 212 K HA -0.126 4.194 4.320 -0.000 0.000 0.270 212 K C -2.384 174.268 176.600 0.088 0.000 1.049 212 K CA -0.123 56.200 56.287 0.060 0.000 0.769 212 K CB -1.465 31.066 32.500 0.052 0.000 1.305 212 K HN 0.227 nan 8.250 nan 0.000 0.469 213 P HA -0.000 nan 4.420 nan 0.000 0.274 213 P C 0.488 177.859 177.300 0.119 0.000 1.256 213 P CA -0.218 62.964 63.100 0.137 0.000 0.795 213 P CB 0.940 32.721 31.700 0.135 0.000 1.038 214 K N 0.141 120.617 120.400 0.128 0.000 2.021 214 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 214 K C 0.358 177.023 176.600 0.108 0.000 1.047 214 K CA 1.157 57.505 56.287 0.101 0.000 0.943 214 K CB 0.003 32.556 32.500 0.088 0.000 0.725 214 K HN 0.321 nan 8.250 nan 0.000 0.439 215 M N 0.715 120.399 119.600 0.140 0.000 2.284 215 M HA 0.280 4.760 4.480 -0.000 0.000 0.281 215 M C -2.167 174.246 176.300 0.188 0.000 1.083 215 M CA -0.569 54.822 55.300 0.151 0.000 0.965 215 M CB 2.276 34.956 32.600 0.133 0.000 1.717 215 M HN -0.148 nan 8.290 nan 0.000 0.479 216 V N 3.552 123.574 119.914 0.180 0.000 2.459 216 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 216 V C -0.374 175.821 176.094 0.169 0.000 1.029 216 V CA -0.508 61.887 62.300 0.158 0.000 0.874 216 V CB 2.004 33.888 31.823 0.103 0.000 0.985 216 V HN 0.855 nan 8.190 nan 0.000 0.438 217 T N 6.179 120.810 114.554 0.129 0.000 2.815 217 T HA 0.528 4.878 4.350 -0.000 0.000 0.289 217 T C -0.452 174.293 174.700 0.075 0.000 1.000 217 T CA -0.232 61.948 62.100 0.134 0.000 0.958 217 T CB 1.126 70.105 68.868 0.185 0.000 0.944 217 T HN 0.590 nan 8.240 nan 0.000 0.442 218 M N 4.005 123.659 119.600 0.090 0.000 2.227 218 M HA 0.534 5.014 4.480 -0.000 0.000 0.335 218 M C -1.337 174.993 176.300 0.051 0.000 1.053 218 M CA -0.754 54.576 55.300 0.050 0.000 0.973 218 M CB 0.978 33.600 32.600 0.035 0.000 1.623 218 M HN 0.309 nan 8.290 nan 0.000 0.434 219 V N 3.913 123.843 119.914 0.028 0.000 2.293 219 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 219 V C -0.685 175.401 176.094 -0.014 0.000 1.021 219 V CA -0.597 61.712 62.300 0.014 0.000 0.815 219 V CB 1.009 32.839 31.823 0.013 0.000 1.025 219 V HN 0.779 nan 8.190 nan 0.000 0.448 220 E N 3.365 123.551 120.200 -0.023 0.000 2.176 220 E HA 0.441 4.791 4.350 -0.000 0.000 0.267 220 E C 0.397 176.943 176.600 -0.090 0.000 0.893 220 E CA -0.489 55.880 56.400 -0.051 0.000 0.761 220 E CB 1.835 31.513 29.700 -0.037 0.000 1.133 220 E HN 0.511 nan 8.360 nan 0.000 0.409 221 I N 2.481 122.953 120.570 -0.163 0.000 2.353 221 I HA -0.031 4.139 4.170 -0.000 0.000 0.248 221 I C 0.116 176.026 176.117 -0.346 0.000 1.119 221 I CA 0.898 62.005 61.300 -0.321 0.000 1.417 221 I CB 0.488 38.190 38.000 -0.496 0.000 1.078 221 I HN 0.468 nan 8.210 nan 0.000 0.421 222 D N 0.271 120.552 120.400 -0.198 0.000 2.477 222 D HA 0.059 4.699 4.640 -0.000 0.000 0.239 222 D C 0.857 177.174 176.300 0.029 0.000 1.102 222 D CA -0.202 53.778 54.000 -0.033 0.000 0.901 222 D CB 1.465 42.287 40.800 0.037 0.000 1.026 222 D HN 0.105 nan 8.370 nan 0.000 0.515 223 Q N 3.234 123.069 119.800 0.057 0.000 2.197 223 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 223 Q C 1.565 177.592 176.000 0.045 0.000 0.993 223 Q CA 1.897 57.728 55.803 0.048 0.000 0.883 223 Q CB -0.026 28.749 28.738 0.063 0.000 0.916 223 Q HN 0.605 nan 8.270 nan 0.000 0.418 224 M N -1.515 118.135 119.600 0.083 0.000 2.319 224 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 224 M C 1.879 178.205 176.300 0.044 0.000 1.068 224 M CA 0.736 56.088 55.300 0.088 0.000 1.118 224 M CB 0.073 32.766 32.600 0.155 0.000 1.395 224 M HN 0.090 nan 8.290 nan 0.000 0.435 225 V N 0.731 120.668 119.914 0.038 0.000 2.295 225 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 225 V C 2.326 178.390 176.094 -0.051 0.000 1.049 225 V CA 1.505 63.801 62.300 -0.006 0.000 1.024 225 V CB -0.548 31.269 31.823 -0.010 0.000 0.648 225 V HN 0.403 nan 8.190 nan 0.000 0.447 226 I N 0.268 120.815 120.570 -0.039 0.000 2.163 226 I HA -0.235 3.934 4.170 -0.000 0.000 0.243 226 I C 2.367 178.435 176.117 -0.081 0.000 1.085 226 I CA 1.885 63.154 61.300 -0.053 0.000 1.347 226 I CB -1.180 36.803 38.000 -0.028 0.000 1.044 226 I HN 0.360 nan 8.210 nan 0.000 0.408 227 D N 1.130 121.484 120.400 -0.077 0.000 2.104 227 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 227 D C 2.217 178.390 176.300 -0.211 0.000 0.994 227 D CA 1.735 55.669 54.000 -0.111 0.000 0.830 227 D CB -0.631 40.131 40.800 -0.063 0.000 0.959 227 D HN 0.394 nan 8.370 nan 0.000 0.452 228 G N -0.042 108.591 108.800 -0.279 0.000 2.422 228 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 228 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 228 G C 1.915 176.692 174.900 -0.204 0.000 1.146 228 G CA 0.928 45.783 45.100 -0.408 0.000 0.769 228 G HN 0.325 nan 8.290 nan 0.000 0.547 229 C N -0.205 119.005 119.300 -0.150 0.000 2.466 229 C HA 0.143 4.603 4.460 -0.000 0.000 0.278 229 C C 2.699 177.619 174.990 -0.116 0.000 1.288 229 C CA 0.812 59.770 59.018 -0.100 0.000 1.722 229 C CB -0.556 27.131 27.740 -0.089 0.000 2.017 229 C HN 0.497 nan 8.230 nan 0.000 0.488 230 K N 0.875 121.194 120.400 -0.136 0.000 2.127 230 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 230 K C 2.151 178.639 176.600 -0.186 0.000 1.047 230 K CA 1.660 57.865 56.287 -0.137 0.000 0.927 230 K CB -0.119 32.303 32.500 -0.129 0.000 0.716 230 K HN 0.453 nan 8.250 nan 0.000 0.450 231 K N -1.161 119.056 120.400 -0.306 0.000 2.128 231 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 231 K C 1.102 177.402 176.600 -0.500 0.000 1.050 231 K CA 0.890 56.865 56.287 -0.519 0.000 0.966 231 K CB 0.273 32.242 32.500 -0.886 0.000 0.759 231 K HN 0.109 nan 8.250 nan 0.000 0.454 232 Y N -1.131 119.108 120.300 -0.103 0.000 2.481 232 Y HA 0.282 4.832 4.550 -0.000 0.000 0.247 232 Y C 0.660 176.524 175.900 -0.060 0.000 1.151 232 Y CA -0.104 57.951 58.100 -0.076 0.000 1.238 232 Y CB 0.945 39.354 38.460 -0.085 0.000 1.179 232 Y HN -0.087 nan 8.280 nan 0.000 0.524 233 M N -0.301 119.321 119.600 0.037 0.000 3.002 233 M HA 0.269 4.749 4.480 -0.000 0.000 0.398 233 M C 0.683 176.968 176.300 -0.025 0.000 1.366 233 M CA 0.148 55.452 55.300 0.006 0.000 0.824 233 M CB 0.381 32.967 32.600 -0.024 0.000 1.414 233 M HN 0.196 nan 8.290 nan 0.000 0.501 234 R N 0.480 120.965 120.500 -0.025 0.000 2.237 234 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 234 R C 1.891 178.171 176.300 -0.032 0.000 1.080 234 R CA 0.860 56.937 56.100 -0.039 0.000 0.995 234 R CB -0.021 30.255 30.300 -0.040 0.000 0.875 234 R HN 0.401 nan 8.270 nan 0.000 0.462 235 K N 0.945 121.334 120.400 -0.018 0.000 2.148 235 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 235 K C 2.152 178.731 176.600 -0.035 0.000 1.050 235 K CA 1.752 58.027 56.287 -0.019 0.000 0.942 235 K CB 0.063 32.561 32.500 -0.002 0.000 0.724 235 K HN 0.187 nan 8.250 nan 0.000 0.446 236 T N -1.758 112.770 114.554 -0.044 0.000 2.894 236 T HA -0.090 4.260 4.350 -0.000 0.000 0.258 236 T C 2.178 176.834 174.700 -0.074 0.000 1.043 236 T CA 0.969 63.031 62.100 -0.063 0.000 1.141 236 T CB -0.394 68.428 68.868 -0.077 0.000 0.873 236 T HN 0.471 nan 8.240 nan 0.000 0.449 237 C N 0.342 119.598 119.300 -0.074 0.000 3.228 237 C HA 0.757 5.217 4.460 -0.000 0.000 0.290 237 C C 2.075 177.013 174.990 -0.087 0.000 1.301 237 C CA -0.446 58.518 59.018 -0.090 0.000 1.703 237 C CB -1.033 26.652 27.740 -0.091 0.000 2.141 237 C HN 0.894 nan 8.230 nan 0.000 0.656 238 G N 3.001 111.760 108.800 -0.069 0.000 2.672 238 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.324 238 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.324 238 G C 0.389 175.255 174.900 -0.058 0.000 1.286 238 G CA 1.558 46.623 45.100 -0.059 0.000 1.004 238 G HN 0.834 nan 8.290 nan 0.000 0.548 239 D N -0.215 120.155 120.400 -0.051 0.000 2.349 239 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 239 D C 2.047 178.327 176.300 -0.033 0.000 1.063 239 D CA 0.963 54.941 54.000 -0.037 0.000 0.847 239 D CB 0.300 41.089 40.800 -0.019 0.000 0.933 239 D HN 0.533 nan 8.370 nan 0.000 0.513 240 V N 0.101 119.969 119.914 -0.077 0.000 2.568 240 V HA -0.155 3.965 4.120 -0.000 0.000 0.253 240 V C 1.506 177.552 176.094 -0.080 0.000 1.072 240 V CA 1.237 63.455 62.300 -0.136 0.000 1.084 240 V CB -0.243 31.411 31.823 -0.281 0.000 0.676 240 V HN 0.202 nan 8.190 nan 0.000 0.469 241 L N -0.240 120.950 121.223 -0.055 0.000 2.611 241 L HA 0.166 4.506 4.340 -0.000 0.000 0.229 241 L C 1.540 178.416 176.870 0.009 0.000 1.137 241 L CA 0.899 55.729 54.840 -0.017 0.000 0.901 241 L CB -0.546 41.482 42.059 -0.051 0.000 1.098 241 L HN 0.292 nan 8.230 nan 0.000 0.456 242 D N -0.185 120.226 120.400 0.019 0.000 2.234 242 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 242 D C 0.292 176.616 176.300 0.039 0.000 0.962 242 D CA 0.819 54.827 54.000 0.013 0.000 0.855 242 D CB 0.213 41.016 40.800 0.005 0.000 0.951 242 D HN 0.319 nan 8.370 nan 0.000 0.500 243 N N 0.489 119.245 118.700 0.093 0.000 2.346 243 N HA 0.186 4.926 4.740 -0.000 0.000 0.289 243 N C 0.678 176.275 175.510 0.146 0.000 1.027 243 N CA -0.288 52.813 53.050 0.085 0.000 0.864 243 N CB 2.647 41.168 38.487 0.058 0.000 1.370 243 N HN -0.085 nan 8.380 nan 0.000 0.481 244 L N 0.415 121.684 121.223 0.076 0.000 2.201 244 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 244 L C 0.675 177.543 176.870 -0.004 0.000 1.105 244 L CA 1.291 56.187 54.840 0.093 0.000 0.775 244 L CB -0.080 42.007 42.059 0.046 0.000 0.913 244 L HN 0.286 nan 8.230 nan 0.000 0.440 245 K N -0.494 119.809 120.400 -0.162 0.000 2.259 245 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 245 K C -0.272 175.949 176.600 -0.632 0.000 0.942 245 K CA -0.361 55.703 56.287 -0.371 0.000 0.816 245 K CB 2.240 34.629 32.500 -0.185 0.000 1.155 245 K HN -0.009 nan 8.250 nan 0.000 0.428 246 G N 0.551 108.806 108.800 -0.908 0.000 2.645 246 G HA2 0.094 4.053 3.960 -0.000 0.000 0.292 246 G HA3 0.094 4.053 3.960 -0.000 0.000 0.292 246 G C -0.281 174.424 174.900 -0.326 0.000 1.415 246 G CA -0.532 44.174 45.100 -0.657 0.000 0.785 246 G HN 0.483 nan 8.290 nan 0.000 0.483 247 D N -0.640 119.692 120.400 -0.113 0.000 2.154 247 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 247 D C 2.249 178.544 176.300 -0.008 0.000 1.003 247 D CA 2.357 56.337 54.000 -0.033 0.000 0.849 247 D CB -0.138 40.672 40.800 0.018 0.000 0.942 247 D HN 0.573 nan 8.370 nan 0.000 0.446 248 C N -1.152 118.187 119.300 0.065 0.000 2.976 248 C HA 0.585 5.045 4.460 -0.000 0.000 0.274 248 C C -0.225 174.889 174.990 0.207 0.000 1.487 248 C CA -0.977 58.112 59.018 0.119 0.000 1.789 248 C CB -1.510 26.307 27.740 0.128 0.000 2.771 248 C HN 0.260 nan 8.230 nan 0.000 0.551 249 Y N -0.361 119.957 120.300 0.030 0.000 2.597 249 Y HA 0.727 5.277 4.550 -0.000 0.000 0.340 249 Y C -1.244 174.678 175.900 0.036 0.000 1.097 249 Y CA -1.063 57.056 58.100 0.032 0.000 1.037 249 Y CB 0.892 39.360 38.460 0.014 0.000 1.305 249 Y HN 0.407 nan 8.280 nan 0.000 0.463 250 Q N 1.763 121.678 119.800 0.193 0.000 2.275 250 Q HA 0.654 4.994 4.340 -0.000 0.000 0.258 250 Q C -2.121 173.986 176.000 0.178 0.000 0.960 250 Q CA -1.042 54.826 55.803 0.109 0.000 0.801 250 Q CB 2.360 31.143 28.738 0.076 0.000 1.302 250 Q HN 0.622 nan 8.270 nan 0.000 0.433 251 V N 4.232 124.255 119.914 0.180 0.000 2.498 251 V HA 0.370 4.490 4.120 -0.000 0.000 0.279 251 V C 0.019 176.164 176.094 0.084 0.000 1.048 251 V CA -0.388 61.990 62.300 0.131 0.000 0.967 251 V CB 0.889 32.788 31.823 0.127 0.000 0.988 251 V HN 0.717 nan 8.190 nan 0.000 0.473 252 L N 5.352 126.616 121.223 0.069 0.000 2.341 252 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 252 L C -0.308 176.578 176.870 0.027 0.000 1.005 252 L CA -0.634 54.238 54.840 0.052 0.000 0.818 252 L CB 2.043 44.139 42.059 0.062 0.000 1.259 252 L HN 0.465 nan 8.230 nan 0.000 0.418 253 I N 3.010 123.592 120.570 0.021 0.000 2.191 253 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 253 I C 0.075 176.190 176.117 -0.005 0.000 1.141 253 I CA 0.245 61.549 61.300 0.006 0.000 1.430 253 I CB -0.586 37.426 38.000 0.020 0.000 1.497 253 I HN 0.699 nan 8.210 nan 0.000 0.636 254 E N 1.507 121.693 120.200 -0.023 0.000 2.343 254 E HA 0.218 4.568 4.350 -0.000 0.000 0.270 254 E C -0.861 175.699 176.600 -0.067 0.000 0.895 254 E CA -0.983 55.397 56.400 -0.034 0.000 0.767 254 E CB 2.285 31.970 29.700 -0.025 0.000 1.248 254 E HN 0.170 nan 8.360 nan 0.000 0.440 255 D N 0.792 121.152 120.400 -0.068 0.000 2.525 255 D HA -0.067 4.573 4.640 -0.000 0.000 0.235 255 D C 0.898 177.178 176.300 -0.032 0.000 1.137 255 D CA -0.087 53.879 54.000 -0.056 0.000 0.868 255 D CB 0.773 41.564 40.800 -0.014 0.000 1.180 255 D HN 0.601 nan 8.370 nan 0.000 0.465 256 C N 3.780 123.068 119.300 -0.019 0.000 2.563 256 C HA 0.142 4.602 4.460 -0.000 0.000 0.268 256 C C 2.521 177.510 174.990 -0.001 0.000 1.365 256 C CA -0.568 58.440 59.018 -0.017 0.000 1.754 256 C CB -0.869 26.868 27.740 -0.005 0.000 1.932 256 C HN 0.607 nan 8.230 nan 0.000 0.536 257 I N 3.261 123.851 120.570 0.035 0.000 2.076 257 I HA -0.080 4.090 4.170 -0.000 0.000 0.237 257 I C 0.089 176.218 176.117 0.021 0.000 1.059 257 I CA 1.701 63.039 61.300 0.062 0.000 1.317 257 I CB -2.518 35.559 38.000 0.128 0.000 1.037 257 I HN 0.223 nan 8.210 nan 0.000 0.398 258 P HA -0.059 nan 4.420 nan 0.000 0.222 258 P C 2.064 179.314 177.300 -0.084 0.000 1.147 258 P CA 1.026 64.111 63.100 -0.024 0.000 0.790 258 P CB -0.067 31.623 31.700 -0.016 0.000 0.780 259 V N -0.305 119.533 119.914 -0.127 0.000 2.453 259 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 259 V C 2.663 178.509 176.094 -0.414 0.000 1.048 259 V CA 1.325 63.443 62.300 -0.304 0.000 1.049 259 V CB -1.034 30.621 31.823 -0.281 0.000 0.672 259 V HN 0.028 nan 8.190 nan 0.000 0.457 260 L N -0.540 120.598 121.223 -0.143 0.000 2.044 260 L HA -0.139 4.200 4.340 -0.000 0.000 0.205 260 L C 2.573 179.467 176.870 0.040 0.000 1.075 260 L CA 1.583 56.436 54.840 0.022 0.000 0.747 260 L CB -0.539 41.572 42.059 0.086 0.000 0.903 260 L HN 0.211 nan 8.230 nan 0.000 0.435 261 K N -0.389 120.013 120.400 0.005 0.000 2.113 261 K HA -0.258 4.061 4.320 -0.000 0.000 0.208 261 K C 2.289 178.895 176.600 0.011 0.000 1.047 261 K CA 1.530 57.824 56.287 0.012 0.000 0.928 261 K CB -0.176 32.326 32.500 0.005 0.000 0.716 261 K HN 0.183 nan 8.250 nan 0.000 0.446 262 R N -0.175 120.301 120.500 -0.041 0.000 2.062 262 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 262 R C 2.022 178.382 176.300 0.100 0.000 1.128 262 R CA 1.243 57.333 56.100 -0.017 0.000 0.960 262 R CB -0.137 30.110 30.300 -0.087 0.000 0.855 262 R HN 0.175 nan 8.270 nan 0.000 0.432 263 Y N 0.390 120.745 120.300 0.091 0.000 2.256 263 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 263 Y C 2.338 178.279 175.900 0.069 0.000 1.155 263 Y CA 0.812 58.976 58.100 0.107 0.000 1.203 263 Y CB -0.909 37.684 38.460 0.223 0.000 0.980 263 Y HN 0.218 nan 8.280 nan 0.000 0.530 264 A N -0.094 122.855 122.820 0.215 0.000 1.872 264 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 264 A C 2.330 179.955 177.584 0.069 0.000 1.187 264 A CA 1.524 53.629 52.037 0.113 0.000 0.614 264 A CB -0.586 18.453 19.000 0.066 0.000 0.826 264 A HN 0.340 nan 8.150 nan 0.000 0.442 265 K N 0.317 120.755 120.400 0.063 0.000 2.211 265 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 265 K C 1.520 178.148 176.600 0.047 0.000 1.047 265 K CA 1.665 57.976 56.287 0.040 0.000 0.935 265 K CB -0.083 32.435 32.500 0.031 0.000 0.728 265 K HN 0.809 nan 8.250 nan 0.000 0.452 266 E N -1.513 118.733 120.200 0.076 0.000 2.481 266 E HA 0.104 4.454 4.350 -0.000 0.000 0.198 266 E C 0.702 177.325 176.600 0.038 0.000 1.027 266 E CA 0.431 56.869 56.400 0.063 0.000 0.900 266 E CB 0.556 30.309 29.700 0.088 0.000 0.993 266 E HN 0.296 nan 8.360 nan 0.000 0.482 267 G N 2.289 111.111 108.800 0.037 0.000 2.143 267 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.248 267 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.248 267 G C 0.145 175.021 174.900 -0.040 0.000 0.991 267 G CA 0.328 45.430 45.100 0.004 0.000 0.689 267 G HN 0.343 nan 8.290 nan 0.000 0.522 268 R N 0.706 121.171 120.500 -0.057 0.000 2.491 268 R HA 0.466 4.806 4.340 -0.000 0.000 0.283 268 R C 0.076 176.198 176.300 -0.297 0.000 1.072 268 R CA 0.154 56.108 56.100 -0.243 0.000 1.048 268 R CB 0.335 30.405 30.300 -0.383 0.000 0.983 268 R HN 0.470 nan 8.270 nan 0.000 0.450 269 E N 2.810 122.758 120.200 -0.420 0.000 2.299 269 E HA 0.356 4.706 4.350 -0.000 0.000 0.265 269 E C -1.273 174.992 176.600 -0.558 0.000 0.911 269 E CA -0.740 55.475 56.400 -0.308 0.000 0.789 269 E CB 1.716 31.343 29.700 -0.121 0.000 1.246 269 E HN 0.331 nan 8.360 nan 0.000 0.427 270 F N 0.352 120.294 119.950 -0.013 0.000 2.563 270 F HA 0.219 4.746 4.527 -0.000 0.000 0.316 270 F C 1.151 176.938 175.800 -0.022 0.000 1.076 270 F CA -0.728 57.273 58.000 0.002 0.000 0.921 270 F CB 1.485 40.514 39.000 0.047 0.000 1.209 270 F HN 0.365 nan 8.300 nan 0.000 0.462 271 D N 0.571 121.056 120.400 0.142 0.000 2.117 271 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 271 D C -0.398 175.705 176.300 -0.328 0.000 0.982 271 D CA 1.956 55.870 54.000 -0.143 0.000 0.828 271 D CB 0.084 40.791 40.800 -0.156 0.000 0.967 271 D HN 0.292 nan 8.370 nan 0.000 0.464 272 Y N -0.520 119.921 120.300 0.234 0.000 2.442 272 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 272 Y C -0.242 175.763 175.900 0.174 0.000 0.976 272 Y CA -0.930 57.295 58.100 0.209 0.000 1.040 272 Y CB 2.283 40.935 38.460 0.320 0.000 1.228 272 Y HN -0.403 nan 8.280 nan 0.000 0.451 273 V N 5.096 125.192 119.914 0.303 0.000 2.448 273 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 273 V C -0.398 175.767 176.094 0.118 0.000 1.025 273 V CA -0.784 61.635 62.300 0.200 0.000 0.859 273 V CB 1.569 33.587 31.823 0.324 0.000 0.988 273 V HN 0.595 nan 8.190 nan 0.000 0.431 274 I N 4.491 125.102 120.570 0.068 0.000 2.382 274 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 274 I C -0.143 175.952 176.117 -0.037 0.000 1.007 274 I CA -0.418 60.900 61.300 0.030 0.000 1.142 274 I CB 1.519 39.592 38.000 0.122 0.000 1.289 274 I HN 0.523 nan 8.210 nan 0.000 0.453 275 N N 5.253 123.858 118.700 -0.160 0.000 2.415 275 N HA 0.053 4.793 4.740 -0.000 0.000 0.246 275 N C -0.571 174.956 175.510 0.029 0.000 1.078 275 N CA 0.165 53.190 53.050 -0.042 0.000 0.942 275 N CB 0.824 39.303 38.487 -0.013 0.000 1.140 275 N HN 0.467 nan 8.380 nan 0.000 0.501 276 D N 4.033 124.466 120.400 0.054 0.000 3.008 276 D HA 0.272 4.912 4.640 -0.000 0.000 0.312 276 D C -0.239 176.094 176.300 0.056 0.000 1.361 276 D CA -0.257 53.804 54.000 0.101 0.000 0.858 276 D CB -0.159 40.706 40.800 0.108 0.000 1.098 276 D HN 0.466 nan 8.370 nan 0.000 0.482 277 L N 0.370 121.615 121.223 0.037 0.000 2.399 277 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 277 L C 1.311 178.182 176.870 0.002 0.000 1.089 277 L CA -0.896 53.944 54.840 0.000 0.000 0.802 277 L CB 1.010 43.052 42.059 -0.028 0.000 1.180 277 L HN 0.107 nan 8.230 nan 0.000 0.454 278 T N -1.348 113.195 114.554 -0.019 0.000 2.785 278 T HA -0.024 4.326 4.350 -0.000 0.000 0.341 278 T C 1.229 175.922 174.700 -0.011 0.000 1.093 278 T CA 0.005 62.093 62.100 -0.021 0.000 1.103 278 T CB 0.546 69.402 68.868 -0.019 0.000 1.011 278 T HN 0.700 nan 8.240 nan 0.000 0.549 279 A N 1.476 124.295 122.820 -0.001 0.000 1.883 279 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 279 A C 1.327 178.889 177.584 -0.038 0.000 1.186 279 A CA 1.173 53.215 52.037 0.009 0.000 0.624 279 A CB -0.600 18.426 19.000 0.044 0.000 0.822 279 A HN 0.787 nan 8.150 nan 0.000 0.444 280 V N 2.048 121.946 119.914 -0.026 0.000 2.304 280 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 280 V C -2.483 173.618 176.094 0.012 0.000 1.036 280 V CA -1.678 60.612 62.300 -0.017 0.000 0.840 280 V CB 0.742 32.568 31.823 0.005 0.000 1.036 280 V HN 0.207 nan 8.190 nan 0.000 0.466 281 P HA 0.189 nan 4.420 nan 0.000 0.269 281 P C -0.056 177.356 177.300 0.188 0.000 1.209 281 P CA -0.044 63.044 63.100 -0.020 0.000 0.776 281 P CB 0.637 32.144 31.700 -0.322 0.000 0.876 282 I N 1.301 121.958 120.570 0.144 0.000 2.529 282 I HA 0.207 4.376 4.170 -0.000 0.000 0.284 282 I C 0.820 177.081 176.117 0.240 0.000 1.082 282 I CA 0.523 61.923 61.300 0.168 0.000 1.406 282 I CB 0.672 38.727 38.000 0.092 0.000 1.405 282 I HN 0.296 nan 8.210 nan 0.000 0.548 283 S N 3.011 118.816 115.700 0.176 0.000 2.541 283 S HA 0.434 4.903 4.470 -0.000 0.000 0.280 283 S C 0.042 174.677 174.600 0.059 0.000 1.112 283 S CA -0.653 57.591 58.200 0.073 0.000 0.925 283 S CB 1.580 64.688 63.200 -0.153 0.000 1.067 283 S HN 0.664 nan 8.310 nan 0.000 0.479 284 T N 1.268 115.851 114.554 0.049 0.000 3.240 284 T HA 0.496 4.846 4.350 -0.000 0.000 0.248 284 T C 0.131 174.829 174.700 -0.003 0.000 0.929 284 T CA -0.456 61.674 62.100 0.050 0.000 0.939 284 T CB -0.506 68.416 68.868 0.091 0.000 1.114 284 T HN 0.365 nan 8.240 nan 0.000 0.558 292 W N 2.486 123.843 121.300 0.096 0.000 2.392 292 W HA 0.162 4.822 4.660 -0.000 0.000 0.279 292 W C 1.992 178.554 176.519 0.072 0.000 1.225 292 W CA 1.051 58.438 57.345 0.070 0.000 1.233 292 W CB -0.206 29.274 29.460 0.033 0.000 1.122 292 W HN 0.338 nan 8.180 nan 0.000 0.561 293 E N -0.694 119.663 120.200 0.262 0.000 2.216 293 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 293 E C 1.770 178.514 176.600 0.240 0.000 0.988 293 E CA 0.728 57.246 56.400 0.197 0.000 0.834 293 E CB -0.755 29.029 29.700 0.140 0.000 0.772 293 E HN 0.132 nan 8.360 nan 0.000 0.479 294 F N 0.731 120.703 119.950 0.037 0.000 2.186 294 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 294 F C 1.503 177.327 175.800 0.040 0.000 1.090 294 F CA 1.036 59.048 58.000 0.020 0.000 1.307 294 F CB -0.207 38.785 39.000 -0.013 0.000 1.019 294 F HN -0.024 nan 8.300 nan 0.000 0.489 295 L N -0.765 120.507 121.223 0.081 0.000 2.209 295 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 295 L C 2.640 179.545 176.870 0.058 0.000 1.094 295 L CA 0.718 55.565 54.840 0.011 0.000 0.790 295 L CB -0.639 41.484 42.059 0.107 0.000 0.932 295 L HN -0.033 nan 8.230 nan 0.000 0.447 296 R N 0.695 121.249 120.500 0.091 0.000 2.080 296 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 296 R C 2.373 178.702 176.300 0.049 0.000 1.137 296 R CA 1.831 57.955 56.100 0.040 0.000 0.943 296 R CB -0.388 29.949 30.300 0.060 0.000 0.846 296 R HN 0.181 nan 8.270 nan 0.000 0.431 297 L N 1.279 122.564 121.223 0.104 0.000 2.013 297 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 297 L C 2.076 178.995 176.870 0.082 0.000 1.073 297 L CA 1.764 56.677 54.840 0.121 0.000 0.753 297 L CB -0.460 41.731 42.059 0.221 0.000 0.890 297 L HN 0.269 nan 8.230 nan 0.000 0.432 298 I N -1.240 119.348 120.570 0.029 0.000 2.286 298 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 298 I C 2.318 178.450 176.117 0.025 0.000 1.115 298 I CA 1.160 62.460 61.300 0.000 0.000 1.392 298 I CB -0.209 37.727 38.000 -0.106 0.000 1.065 298 I HN 0.275 nan 8.210 nan 0.000 0.418 299 L N -0.236 120.977 121.223 -0.017 0.000 2.072 299 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 299 L C 2.153 178.975 176.870 -0.081 0.000 1.079 299 L CA 1.111 55.871 54.840 -0.134 0.000 0.752 299 L CB -0.527 41.411 42.059 -0.202 0.000 0.906 299 L HN 0.195 nan 8.230 nan 0.000 0.436 300 D N 0.209 120.618 120.400 0.015 0.000 2.103 300 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 300 D C 2.287 178.674 176.300 0.145 0.000 0.997 300 D CA 1.508 55.587 54.000 0.132 0.000 0.833 300 D CB -0.195 40.678 40.800 0.121 0.000 0.961 300 D HN 0.214 nan 8.370 nan 0.000 0.447 301 L N 0.378 121.657 121.223 0.092 0.000 2.131 301 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 301 L C 2.529 179.482 176.870 0.138 0.000 1.092 301 L CA 0.705 55.604 54.840 0.098 0.000 0.759 301 L CB -0.283 41.829 42.059 0.089 0.000 0.903 301 L HN -0.089 nan 8.230 nan 0.000 0.435 302 S N -0.572 115.200 115.700 0.120 0.000 2.371 302 S HA -0.073 4.396 4.470 -0.000 0.000 0.224 302 S C 2.046 176.737 174.600 0.151 0.000 1.029 302 S CA 1.089 59.383 58.200 0.156 0.000 0.978 302 S CB -0.103 63.195 63.200 0.164 0.000 0.833 302 S HN 0.270 nan 8.310 nan 0.000 0.466 303 M N 1.295 120.953 119.600 0.098 0.000 2.159 303 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 303 M C 1.969 178.444 176.300 0.292 0.000 1.063 303 M CA 1.322 56.712 55.300 0.151 0.000 1.110 303 M CB -1.239 31.412 32.600 0.084 0.000 1.374 303 M HN 0.072 nan 8.290 nan 0.000 0.411 304 K N 0.586 121.171 120.400 0.308 0.000 2.089 304 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 304 K C 1.543 178.250 176.600 0.179 0.000 1.048 304 K CA 1.452 57.845 56.287 0.177 0.000 0.926 304 K CB -0.383 32.149 32.500 0.053 0.000 0.714 304 K HN 0.423 nan 8.250 nan 0.000 0.448 305 V N -1.394 118.658 119.914 0.230 0.000 3.177 305 V HA 0.346 4.466 4.120 -0.000 0.000 0.342 305 V C -0.131 176.150 176.094 0.312 0.000 1.379 305 V CA -0.714 61.753 62.300 0.278 0.000 1.191 305 V CB -0.119 31.972 31.823 0.446 0.000 1.167 305 V HN 0.010 nan 8.190 nan 0.000 0.471 306 L N 1.550 122.913 121.223 0.233 0.000 2.307 306 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 306 L C 0.410 177.349 176.870 0.114 0.000 1.023 306 L CA -0.380 54.575 54.840 0.193 0.000 0.810 306 L CB 1.358 43.523 42.059 0.178 0.000 1.231 306 L HN 0.153 nan 8.230 nan 0.000 0.423 307 K N 2.403 122.843 120.400 0.067 0.000 2.440 307 K HA -0.060 4.260 4.320 -0.000 0.000 0.270 307 K C 0.706 177.322 176.600 0.027 0.000 0.980 307 K CA 0.150 56.450 56.287 0.022 0.000 0.953 307 K CB 0.575 33.061 32.500 -0.023 0.000 0.925 307 K HN 0.642 nan 8.250 nan 0.000 0.497 308 Q N 1.967 121.781 119.800 0.023 0.000 2.112 308 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 308 Q C 0.902 176.915 176.000 0.021 0.000 0.987 308 Q CA 2.286 58.106 55.803 0.028 0.000 0.858 308 Q CB -0.040 28.712 28.738 0.022 0.000 0.905 308 Q HN 0.691 nan 8.270 nan 0.000 0.420 309 D N -1.374 119.017 120.400 -0.013 0.000 2.358 309 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 309 D C 0.592 176.833 176.300 -0.098 0.000 1.123 309 D CA 0.371 54.345 54.000 -0.044 0.000 0.833 309 D CB -0.393 40.375 40.800 -0.054 0.000 0.946 309 D HN 0.231 nan 8.370 nan 0.000 0.505 310 G N -0.152 108.593 108.800 -0.092 0.000 2.568 310 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 310 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 310 G C -0.518 174.318 174.900 -0.107 0.000 1.347 310 G CA -0.796 44.183 45.100 -0.202 0.000 1.039 310 G HN 0.061 nan 8.290 nan 0.000 0.523 311 K N -0.878 119.428 120.400 -0.158 0.000 2.464 311 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 311 K C -2.040 174.539 176.600 -0.035 0.000 0.933 311 K CA -0.733 55.517 56.287 -0.062 0.000 0.801 311 K CB 2.926 35.318 32.500 -0.181 0.000 1.271 311 K HN 0.535 nan 8.250 nan 0.000 0.430 312 Y N 2.248 122.457 120.300 -0.152 0.000 2.331 312 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 312 Y C -1.516 174.323 175.900 -0.102 0.000 0.992 312 Y CA -0.843 57.229 58.100 -0.047 0.000 1.121 312 Y CB 0.735 39.233 38.460 0.064 0.000 1.184 312 Y HN 0.418 nan 8.280 nan 0.000 0.469 313 F N 3.652 123.502 119.950 -0.167 0.000 2.495 313 F HA 0.685 5.212 4.527 -0.000 0.000 0.327 313 F C 0.176 175.815 175.800 -0.268 0.000 1.103 313 F CA -0.641 57.323 58.000 -0.061 0.000 0.949 313 F CB 2.311 41.342 39.000 0.051 0.000 1.142 313 F HN 0.470 nan 8.300 nan 0.000 0.457 314 T N 1.291 115.962 114.554 0.195 0.000 2.802 314 T HA 0.433 4.783 4.350 -0.000 0.000 0.311 314 T C -1.703 173.108 174.700 0.186 0.000 1.405 314 T CA -0.804 61.363 62.100 0.111 0.000 1.016 314 T CB 1.356 70.251 68.868 0.044 0.000 1.352 314 T HN 0.583 nan 8.240 nan 0.000 0.498 315 Q N 1.415 121.247 119.800 0.054 0.000 2.267 315 Q HA 0.637 4.977 4.340 -0.000 0.000 0.255 315 Q C 0.869 176.859 176.000 -0.018 0.000 0.923 315 Q CA -0.070 55.645 55.803 -0.147 0.000 0.925 315 Q CB 1.137 29.848 28.738 -0.045 0.000 1.195 315 Q HN 0.704 nan 8.270 nan 0.000 0.417 316 G N 2.428 111.174 108.800 -0.089 0.000 2.658 316 G HA2 0.068 4.028 3.960 -0.000 0.000 0.217 316 G HA3 0.068 4.028 3.960 -0.000 0.000 0.217 316 G C 0.049 174.805 174.900 -0.240 0.000 1.319 316 G CA 0.420 45.465 45.100 -0.092 0.000 0.885 316 G HN 0.683 nan 8.290 nan 0.000 0.553 317 N N -2.550 115.765 118.700 -0.643 0.000 3.373 317 N HA 0.070 4.810 4.740 -0.000 0.000 0.275 317 N C -0.783 173.585 175.510 -1.904 0.000 1.489 317 N CA -0.051 52.384 53.050 -1.026 0.000 0.872 317 N CB 0.569 38.798 38.487 -0.430 0.000 1.555 317 N HN 0.558 nan 8.380 nan 0.000 0.500 318 C N 0.369 118.639 119.300 -1.716 0.000 2.604 318 C HA 0.435 4.895 4.460 -0.000 0.000 0.396 318 C C 2.383 177.109 174.990 -0.439 0.000 1.282 318 C CA -0.680 57.765 59.018 -0.954 0.000 2.292 318 C CB -0.355 27.149 27.740 -0.393 0.000 2.633 318 C HN 0.428 nan 8.230 nan 0.000 0.620 319 V N 2.898 122.674 119.914 -0.229 0.000 2.380 319 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 319 V C 2.307 178.357 176.094 -0.073 0.000 1.063 319 V CA 2.539 64.771 62.300 -0.113 0.000 1.055 319 V CB -0.787 31.017 31.823 -0.031 0.000 0.657 319 V HN 0.897 nan 8.190 nan 0.000 0.455 320 N N -0.129 118.536 118.700 -0.057 0.000 2.396 320 N HA 0.011 4.751 4.740 -0.000 0.000 0.180 320 N C 0.925 176.419 175.510 -0.026 0.000 1.028 320 N CA 0.645 53.681 53.050 -0.024 0.000 0.893 320 N CB -0.265 38.223 38.487 0.000 0.000 0.967 320 N HN 0.388 nan 8.380 nan 0.000 0.440 321 L N 2.264 123.453 121.223 -0.057 0.000 2.533 321 L HA 0.073 4.413 4.340 -0.000 0.000 0.239 321 L C 1.453 178.318 176.870 -0.009 0.000 1.376 321 L CA -0.170 54.654 54.840 -0.027 0.000 1.240 321 L CB -0.666 41.369 42.059 -0.040 0.000 1.487 321 L HN 0.208 nan 8.230 nan 0.000 0.419 322 T N -3.365 111.188 114.554 -0.001 0.000 2.746 322 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 322 T C 1.424 176.131 174.700 0.011 0.000 1.039 322 T CA 1.136 63.241 62.100 0.008 0.000 1.142 322 T CB -0.009 68.864 68.868 0.008 0.000 0.866 322 T HN 0.482 nan 8.240 nan 0.000 0.444 323 E N 1.747 121.954 120.200 0.013 0.000 2.051 323 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 323 E C 2.706 179.304 176.600 -0.004 0.000 0.991 323 E CA 1.078 57.476 56.400 -0.003 0.000 0.799 323 E CB -0.424 29.284 29.700 0.013 0.000 0.748 323 E HN 0.665 nan 8.360 nan 0.000 0.449 324 A N 1.171 124.044 122.820 0.089 0.000 1.902 324 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 324 A C 2.219 179.914 177.584 0.185 0.000 1.181 324 A CA 1.111 53.293 52.037 0.242 0.000 0.623 324 A CB -0.687 18.493 19.000 0.301 0.000 0.818 324 A HN 0.129 nan 8.150 nan 0.000 0.443 325 L N -0.202 121.085 121.223 0.108 0.000 2.046 325 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 325 L C 3.016 179.943 176.870 0.095 0.000 1.077 325 L CA 1.599 56.523 54.840 0.140 0.000 0.747 325 L CB -0.415 41.709 42.059 0.109 0.000 0.896 325 L HN 0.589 nan 8.230 nan 0.000 0.432 326 S N 0.290 115.991 115.700 0.001 0.000 2.348 326 S HA -0.178 4.292 4.470 -0.000 0.000 0.221 326 S C 2.036 176.517 174.600 -0.198 0.000 1.033 326 S CA 1.142 59.302 58.200 -0.067 0.000 1.010 326 S CB -0.393 62.769 63.200 -0.064 0.000 0.891 326 S HN 0.346 nan 8.310 nan 0.000 0.442 327 L N -0.159 120.855 121.223 -0.348 0.000 2.187 327 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 327 L C 2.521 179.014 176.870 -0.629 0.000 1.100 327 L CA 1.765 56.184 54.840 -0.703 0.000 0.765 327 L CB -0.612 40.627 42.059 -1.367 0.000 0.904 327 L HN 0.501 nan 8.230 nan 0.000 0.437 328 Y N 0.791 120.858 120.300 -0.388 0.000 2.263 328 Y HA -0.208 4.342 4.550 -0.000 0.000 0.292 328 Y C 2.391 178.100 175.900 -0.318 0.000 1.130 328 Y CA 1.532 59.546 58.100 -0.142 0.000 1.179 328 Y CB -0.002 38.460 38.460 0.004 0.000 0.998 328 Y HN 0.167 nan 8.280 nan 0.000 0.532 329 E N 0.105 120.063 120.200 -0.403 0.000 2.106 329 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 329 E C 2.098 178.424 176.600 -0.456 0.000 0.984 329 E CA 1.103 57.167 56.400 -0.561 0.000 0.806 329 E CB -0.164 29.342 29.700 -0.323 0.000 0.750 329 E HN 0.663 nan 8.360 nan 0.000 0.458 330 E N 0.790 120.784 120.200 -0.343 0.000 2.130 330 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 330 E C 1.844 178.270 176.600 -0.291 0.000 0.998 330 E CA 1.198 57.431 56.400 -0.278 0.000 0.806 330 E CB 0.130 29.669 29.700 -0.269 0.000 0.738 330 E HN 0.119 nan 8.360 nan 0.000 0.459 331 Q N 0.363 119.947 119.800 -0.360 0.000 2.167 331 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 331 Q C 2.424 178.198 176.000 -0.376 0.000 0.970 331 Q CA 0.938 56.553 55.803 -0.314 0.000 0.855 331 Q CB -0.308 28.269 28.738 -0.270 0.000 0.911 331 Q HN 0.445 nan 8.270 nan 0.000 0.438 332 L N -0.320 120.580 121.223 -0.537 0.000 2.275 332 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 332 L C 2.091 178.782 176.870 -0.299 0.000 1.119 332 L CA 1.023 55.578 54.840 -0.474 0.000 0.790 332 L CB -0.571 41.112 42.059 -0.625 0.000 0.919 332 L HN 0.230 nan 8.230 nan 0.000 0.443 333 G N -0.406 108.242 108.800 -0.253 0.000 2.551 333 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 333 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 333 G C 1.453 176.270 174.900 -0.139 0.000 1.137 333 G CA -0.162 44.839 45.100 -0.165 0.000 0.798 333 G HN 0.263 nan 8.290 nan 0.000 0.536 334 R N -0.057 120.355 120.500 -0.148 0.000 2.702 334 R HA 0.405 4.745 4.340 -0.000 0.000 0.314 334 R C 0.069 176.320 176.300 -0.082 0.000 1.152 334 R CA -0.283 55.758 56.100 -0.099 0.000 1.097 334 R CB 0.085 30.332 30.300 -0.088 0.000 1.343 334 R HN 0.239 nan 8.270 nan 0.000 0.575 335 L N -0.657 120.499 121.223 -0.112 0.000 2.569 335 L HA 0.213 4.553 4.340 -0.000 0.000 0.247 335 L C 1.370 178.215 176.870 -0.041 0.000 1.135 335 L CA -0.721 54.066 54.840 -0.089 0.000 0.812 335 L CB 0.128 42.079 42.059 -0.180 0.000 1.431 335 L HN 0.186 nan 8.230 nan 0.000 0.499 336 Y N -0.035 120.232 120.300 -0.056 0.000 2.457 336 Y HA 0.128 4.677 4.550 -0.000 0.000 0.292 336 Y C 0.660 176.538 175.900 -0.036 0.000 1.125 336 Y CA -1.180 56.897 58.100 -0.037 0.000 1.254 336 Y CB -0.452 37.994 38.460 -0.024 0.000 1.012 336 Y HN 0.471 nan 8.280 nan 0.000 0.555 337 C N 0.494 119.409 119.300 -0.641 0.000 2.797 337 C HA 0.712 5.172 4.460 -0.000 0.000 0.306 337 C C -2.743 172.050 174.990 -0.330 0.000 1.207 337 C CA -2.687 56.021 59.018 -0.517 0.000 1.507 337 C CB 1.736 28.994 27.740 -0.802 0.000 2.028 337 C HN 0.236 nan 8.230 nan 0.000 0.475 338 P HA 0.377 nan 4.420 nan 0.000 0.271 338 P C -0.347 176.838 177.300 -0.192 0.000 1.216 338 P CA 0.326 63.327 63.100 -0.167 0.000 0.776 338 P CB 0.997 32.633 31.700 -0.107 0.000 0.881 339 V N -0.632 119.161 119.914 -0.201 0.000 2.823 339 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 339 V C -0.317 175.610 176.094 -0.277 0.000 1.072 339 V CA -1.025 61.127 62.300 -0.247 0.000 0.937 339 V CB 2.035 33.700 31.823 -0.263 0.000 1.013 339 V HN 0.396 nan 8.190 nan 0.000 0.430 340 E N 2.713 122.594 120.200 -0.532 0.000 2.214 340 E HA 0.762 5.112 4.350 -0.000 0.000 0.274 340 E C -1.136 174.777 176.600 -1.145 0.000 0.977 340 E CA -0.480 55.477 56.400 -0.739 0.000 0.827 340 E CB 2.296 31.571 29.700 -0.708 0.000 1.130 340 E HN 0.779 nan 8.360 nan 0.000 0.394 341 F N -0.605 118.831 119.950 -0.855 0.000 2.629 341 F HA 0.779 5.306 4.527 -0.000 0.000 0.316 341 F C -0.724 175.015 175.800 -0.102 0.000 1.081 341 F CA -0.891 56.800 58.000 -0.515 0.000 0.954 341 F CB 1.476 40.422 39.000 -0.091 0.000 1.337 341 F HN 0.369 nan 8.300 nan 0.000 0.474 342 S N 0.580 116.461 115.700 0.302 0.000 2.618 342 S HA 0.788 5.258 4.470 -0.000 0.000 0.277 342 S C -1.811 173.027 174.600 0.397 0.000 1.138 342 S CA -1.021 57.344 58.200 0.276 0.000 0.844 342 S CB 2.331 65.737 63.200 0.343 0.000 1.127 342 S HN 1.080 nan 8.310 nan 0.000 0.474 343 K N 0.384 120.910 120.400 0.210 0.000 2.477 343 K HA 0.704 5.024 4.320 -0.000 0.000 0.255 343 K C -1.370 175.264 176.600 0.056 0.000 0.952 343 K CA -0.782 55.534 56.287 0.048 0.000 0.826 343 K CB 2.139 34.524 32.500 -0.192 0.000 1.331 343 K HN 0.884 nan 8.250 nan 0.000 0.437 344 E N 2.103 122.337 120.200 0.056 0.000 2.317 344 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 344 E C -1.050 175.606 176.600 0.093 0.000 0.885 344 E CA -1.010 55.428 56.400 0.064 0.000 0.760 344 E CB 1.681 31.414 29.700 0.054 0.000 1.227 344 E HN 0.510 nan 8.360 nan 0.000 0.434 345 I N 2.132 122.746 120.570 0.074 0.000 2.395 345 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 345 I C -0.678 175.515 176.117 0.126 0.000 1.023 345 I CA -0.924 60.437 61.300 0.103 0.000 1.350 345 I CB 1.407 39.445 38.000 0.064 0.000 1.409 345 I HN 0.340 nan 8.210 nan 0.000 0.507 346 V N 5.583 125.624 119.914 0.213 0.000 2.760 346 V HA 0.185 4.305 4.120 -0.000 0.000 0.309 346 V C -0.593 175.613 176.094 0.186 0.000 1.077 346 V CA -0.758 61.644 62.300 0.169 0.000 0.910 346 V CB 2.088 34.013 31.823 0.170 0.000 1.008 346 V HN 0.852 nan 8.190 nan 0.000 0.424 347 C N 5.996 125.350 119.300 0.090 0.000 2.289 347 C HA 0.549 5.009 4.460 -0.000 0.000 0.340 347 C C 0.257 175.254 174.990 0.011 0.000 1.152 347 C CA -0.237 58.827 59.018 0.076 0.000 1.650 347 C CB -0.812 26.960 27.740 0.053 0.000 2.203 347 C HN 0.659 nan 8.230 nan 0.000 0.511 348 V N 10.819 130.716 119.914 -0.028 0.000 2.334 348 V HA 0.230 4.349 4.120 -0.000 0.000 0.267 348 V C -1.244 174.729 176.094 -0.203 0.000 1.040 348 V CA -1.056 61.099 62.300 -0.243 0.000 0.866 348 V CB 1.236 32.605 31.823 -0.757 0.000 1.019 348 V HN 0.701 nan 8.190 nan 0.000 0.468 349 P HA -0.230 nan 4.420 nan 0.000 0.217 349 P C 1.801 178.874 177.300 -0.378 0.000 1.162 349 P CA 2.081 65.142 63.100 -0.065 0.000 0.901 349 P CB 0.133 31.880 31.700 0.079 0.000 0.793 350 S N -3.220 112.094 115.700 -0.644 0.000 2.522 350 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 350 S C 1.790 176.328 174.600 -0.103 0.000 0.986 350 S CA 0.299 57.933 58.200 -0.943 0.000 0.929 350 S CB -1.262 61.508 63.200 -0.716 0.000 0.769 350 S HN -0.012 nan 8.310 nan 0.000 0.529 351 Y N 1.659 121.825 120.300 -0.223 0.000 2.181 351 Y HA 0.197 4.747 4.550 -0.000 0.000 0.288 351 Y C 1.675 177.596 175.900 0.036 0.000 1.146 351 Y CA -0.142 57.908 58.100 -0.083 0.000 1.164 351 Y CB -0.646 37.762 38.460 -0.087 0.000 0.982 351 Y HN 0.200 nan 8.280 nan 0.000 0.515 352 L N 0.748 122.072 121.223 0.168 0.000 4.291 352 L HA -0.277 4.063 4.340 -0.000 0.000 0.413 352 L C -0.414 176.551 176.870 0.159 0.000 1.162 352 L CA 1.012 55.915 54.840 0.106 0.000 0.961 352 L CB -2.319 39.739 42.059 -0.001 0.000 2.095 352 L HN 0.397 nan 8.230 nan 0.000 0.838 353 E N -1.174 119.175 120.200 0.248 0.000 2.378 353 E HA 0.602 4.952 4.350 -0.000 0.000 0.283 353 E C -0.631 176.179 176.600 0.350 0.000 0.979 353 E CA -1.133 55.422 56.400 0.260 0.000 0.795 353 E CB 1.362 31.226 29.700 0.273 0.000 1.221 353 E HN 0.093 nan 8.360 nan 0.000 0.428 354 L N 1.643 123.018 121.223 0.252 0.000 2.467 354 L HA 0.288 4.628 4.340 -0.000 0.000 0.270 354 L C -0.152 176.934 176.870 0.361 0.000 1.205 354 L CA 0.074 55.075 54.840 0.268 0.000 0.828 354 L CB 0.441 42.594 42.059 0.156 0.000 1.101 354 L HN 0.451 nan 8.230 nan 0.000 0.479 355 W N 2.204 123.587 121.300 0.138 0.000 2.915 355 W HA 0.525 5.185 4.660 -0.000 0.000 0.337 355 W C -1.464 175.094 176.519 0.064 0.000 1.102 355 W CA -0.662 56.747 57.345 0.107 0.000 1.224 355 W CB 1.973 31.545 29.460 0.186 0.000 1.416 355 W HN 0.044 nan 8.180 nan 0.000 0.503 356 V N 5.364 125.119 119.914 -0.265 0.000 2.481 356 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 356 V C -0.618 175.326 176.094 -0.251 0.000 1.042 356 V CA -0.262 61.925 62.300 -0.189 0.000 0.928 356 V CB 1.252 32.879 31.823 -0.326 0.000 0.986 356 V HN 0.295 nan 8.190 nan 0.000 0.462 357 F N 3.194 123.079 119.950 -0.107 0.000 2.493 357 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 357 F C -0.326 175.434 175.800 -0.066 0.000 1.126 357 F CA -0.627 57.355 58.000 -0.030 0.000 0.937 357 F CB 1.510 40.496 39.000 -0.022 0.000 1.146 357 F HN 0.354 nan 8.300 nan 0.000 0.442 358 Y N 1.131 121.630 120.300 0.332 0.000 2.310 358 Y HA 0.446 4.995 4.550 -0.000 0.000 0.326 358 Y C 0.480 176.682 175.900 0.505 0.000 1.151 358 Y CA -0.444 57.896 58.100 0.400 0.000 1.195 358 Y CB 1.416 40.100 38.460 0.375 0.000 1.210 358 Y HN 0.421 nan 8.280 nan 0.000 0.483 359 T N 3.334 118.306 114.554 0.697 0.000 2.797 359 T HA 0.667 5.016 4.350 -0.000 0.000 0.279 359 T C -0.897 174.179 174.700 0.626 0.000 0.991 359 T CA -0.710 61.783 62.100 0.656 0.000 0.979 359 T CB 1.048 70.339 68.868 0.705 0.000 0.943 359 T HN 0.324 nan 8.240 nan 0.000 0.444 360 V N 3.150 123.369 119.914 0.509 0.000 2.841 360 V HA 0.826 4.945 4.120 -0.000 0.000 0.310 360 V C -1.328 174.994 176.094 0.380 0.000 1.090 360 V CA -1.161 61.328 62.300 0.316 0.000 0.930 360 V CB 1.805 33.782 31.823 0.258 0.000 1.014 360 V HN 1.065 nan 8.190 nan 0.000 0.425 361 W N 1.642 122.985 121.300 0.071 0.000 3.217 361 W HA 0.758 5.418 4.660 -0.000 0.000 0.323 361 W C -0.943 175.568 176.519 -0.013 0.000 1.216 361 W CA -1.203 56.150 57.345 0.012 0.000 1.194 361 W CB 1.040 30.501 29.460 0.002 0.000 1.397 361 W HN 0.364 nan 8.180 nan 0.000 0.537 362 K N 2.885 123.358 120.400 0.123 0.000 2.448 362 K HA 0.022 4.341 4.320 -0.000 0.000 0.278 362 K C 0.356 176.998 176.600 0.071 0.000 1.009 362 K CA -0.197 56.094 56.287 0.007 0.000 0.995 362 K CB 0.704 33.207 32.500 0.006 0.000 0.917 362 K HN 0.432 nan 8.250 nan 0.000 0.481 363 K N 2.140 122.524 120.400 -0.026 0.000 2.448 363 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 363 K C 0.118 176.749 176.600 0.052 0.000 1.009 363 K CA -0.229 56.071 56.287 0.021 0.000 0.995 363 K CB 0.630 33.109 32.500 -0.036 0.000 0.917 363 K HN 0.700 nan 8.250 nan 0.000 0.481 364 A N 0.000 122.872 122.820 0.087 0.000 2.254 364 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 364 A CA 0.000 52.075 52.037 0.064 0.000 0.836 364 A CB 0.000 19.037 19.000 0.062 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486