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 1klf_1_D DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.737 175.800 -0.105 0.000 0.967 1 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 2 A N 3.751 125.998 122.820 -0.955 0.000 2.587 2 A HA 0.908 5.228 4.320 -0.000 0.000 0.293 2 A C -1.581 175.500 177.584 -0.837 0.000 1.087 2 A CA -0.615 51.080 52.037 -0.569 0.000 0.692 2 A CB 1.466 20.318 19.000 -0.248 0.000 1.291 2 A HN 0.984 nan 8.150 nan 0.000 0.407 3 c N 0.318 118.737 118.600 -0.302 0.000 2.971 3 c HA 0.911 5.481 4.570 -0.000 0.000 0.310 3 c C -0.379 173.803 174.090 0.153 0.000 1.285 3 c CA -0.729 55.513 56.329 -0.144 0.000 1.593 3 c CB 1.937 44.449 42.510 0.002 0.000 2.076 3 c HN 1.058 nan 8.230 nan 0.000 0.472 4 K N -0.318 120.198 120.400 0.193 0.000 2.509 4 K HA 0.729 5.049 4.320 -0.000 0.000 0.266 4 K C -1.268 175.484 176.600 0.254 0.000 0.987 4 K CA -0.228 56.199 56.287 0.234 0.000 0.868 4 K CB 1.741 34.337 32.500 0.159 0.000 1.421 4 K HN 0.486 nan 8.250 nan 0.000 0.444 5 T N 0.405 115.109 114.554 0.250 0.000 2.829 5 T HA 0.392 4.742 4.350 -0.000 0.000 0.282 5 T C 1.114 175.938 174.700 0.208 0.000 0.990 5 T CA -0.033 62.199 62.100 0.220 0.000 1.028 5 T CB 1.293 70.305 68.868 0.240 0.000 0.951 5 T HN 0.672 nan 8.240 nan 0.000 0.460 6 A N 4.142 127.107 122.820 0.242 0.000 2.032 6 A HA -0.125 4.195 4.320 -0.000 0.000 0.221 6 A C 2.200 179.864 177.584 0.133 0.000 1.165 6 A CA 1.670 53.829 52.037 0.204 0.000 0.645 6 A CB -0.527 18.628 19.000 0.258 0.000 0.807 6 A HN 0.754 nan 8.150 nan 0.000 0.453 7 N N -1.487 117.302 118.700 0.149 0.000 2.216 7 N HA 0.067 4.807 4.740 -0.000 0.000 0.183 7 N C 1.304 176.881 175.510 0.112 0.000 1.017 7 N CA 1.912 55.045 53.050 0.138 0.000 0.861 7 N CB 0.170 38.778 38.487 0.200 0.000 0.986 7 N HN 0.536 nan 8.380 nan 0.000 0.428 8 G N -2.109 106.765 108.800 0.123 0.000 4.205 8 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.200 8 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.200 8 G C -0.107 174.858 174.900 0.109 0.000 1.190 8 G CA 0.061 45.218 45.100 0.096 0.000 0.861 8 G HN 0.258 nan 8.290 nan 0.000 0.326 9 T N 2.103 116.738 114.554 0.134 0.000 2.946 9 T HA 0.502 4.852 4.350 -0.000 0.000 0.311 9 T C 0.383 175.178 174.700 0.158 0.000 1.063 9 T CA 1.059 63.238 62.100 0.132 0.000 1.139 9 T CB 1.357 70.309 68.868 0.141 0.000 0.994 9 T HN 1.247 nan 8.240 nan 0.000 0.547 10 A N 2.666 125.554 122.820 0.113 0.000 2.423 10 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 10 A C -0.784 176.834 177.584 0.057 0.000 1.104 10 A CA -0.871 51.237 52.037 0.119 0.000 0.757 10 A CB 1.180 20.231 19.000 0.085 0.000 1.313 10 A HN 0.806 nan 8.150 nan 0.000 0.423 11 I N 2.541 123.157 120.570 0.077 0.000 2.439 11 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 11 I C -2.211 173.942 176.117 0.061 0.000 1.021 11 I CA -1.948 59.336 61.300 -0.026 0.000 1.091 11 I CB 2.395 40.339 38.000 -0.093 0.000 1.242 11 I HN 0.531 nan 8.210 nan 0.000 0.439 12 P HA 0.245 nan 4.420 nan 0.000 0.279 12 P C -0.019 177.252 177.300 -0.048 0.000 1.282 12 P CA -0.400 62.685 63.100 -0.025 0.000 0.788 12 P CB 1.106 32.767 31.700 -0.065 0.000 1.139 13 I N -0.103 120.458 120.570 -0.015 0.000 2.826 13 I HA 0.002 4.172 4.170 -0.000 0.000 0.295 13 I C 1.720 177.619 176.117 -0.364 0.000 1.213 13 I CA 1.871 63.154 61.300 -0.029 0.000 1.436 13 I CB -0.837 37.183 38.000 0.033 0.000 1.348 13 I HN 0.835 nan 8.210 nan 0.000 0.570 14 G N 3.578 111.869 108.800 -0.849 0.000 2.195 14 G HA2 0.005 3.965 3.960 -0.000 0.000 0.224 14 G HA3 0.005 3.965 3.960 -0.000 0.000 0.224 14 G C 0.539 174.730 174.900 -1.183 0.000 0.990 14 G CA -0.185 43.905 45.100 -1.683 0.000 0.639 14 G HN 1.607 nan 8.290 nan 0.000 0.514 15 G N -1.446 106.726 108.800 -1.046 0.000 2.757 15 G HA2 0.538 4.498 3.960 -0.000 0.000 0.638 15 G HA3 0.538 4.498 3.960 -0.000 0.000 0.638 15 G C 0.881 175.271 174.900 -0.851 0.000 1.344 15 G CA 0.761 45.066 45.100 -1.325 0.000 0.855 15 G HN 2.668 nan 8.290 nan 0.000 0.537 16 G N -1.894 106.457 108.800 -0.747 0.000 2.373 16 G HA2 0.731 4.691 3.960 -0.000 0.000 0.250 16 G HA3 0.731 4.691 3.960 -0.000 0.000 0.250 16 G C -0.245 174.375 174.900 -0.466 0.000 1.304 16 G CA 1.022 45.839 45.100 -0.471 0.000 0.948 16 G HN 2.889 nan 8.290 nan 0.000 0.474 17 S N -1.150 114.328 115.700 -0.371 0.000 2.579 17 S HA 1.024 5.494 4.470 -0.000 0.000 0.272 17 S C -0.465 173.949 174.600 -0.310 0.000 1.141 17 S CA 0.537 58.505 58.200 -0.387 0.000 0.843 17 S CB 1.724 64.773 63.200 -0.252 0.000 1.122 17 S HN 2.607 nan 8.310 nan 0.000 0.468 18 A N 1.443 124.077 122.820 -0.311 0.000 2.606 18 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 18 A C -1.437 176.157 177.584 0.017 0.000 1.082 18 A CA -0.941 51.032 52.037 -0.107 0.000 0.685 18 A CB 1.092 20.071 19.000 -0.035 0.000 1.284 18 A HN 0.719 nan 8.150 nan 0.000 0.408 19 N N -0.227 118.472 118.700 -0.003 0.000 2.518 19 N HA 0.554 5.294 4.740 -0.000 0.000 0.283 19 N C -1.020 174.353 175.510 -0.228 0.000 1.119 19 N CA -0.146 52.819 53.050 -0.141 0.000 0.983 19 N CB 1.625 39.877 38.487 -0.392 0.000 1.139 19 N HN 0.364 nan 8.380 nan 0.000 0.465 20 V N 3.231 123.007 119.914 -0.230 0.000 2.409 20 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 20 V C -1.084 174.875 176.094 -0.226 0.000 1.017 20 V CA -0.739 61.475 62.300 -0.143 0.000 0.841 20 V CB 0.153 32.012 31.823 0.061 0.000 1.003 20 V HN 0.497 nan 8.190 nan 0.000 0.426 21 Y N 4.226 124.612 120.300 0.144 0.000 2.383 21 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 21 Y C 0.396 176.346 175.900 0.083 0.000 0.986 21 Y CA -0.882 57.291 58.100 0.121 0.000 1.175 21 Y CB 1.483 39.988 38.460 0.076 0.000 1.152 21 Y HN 0.534 nan 8.280 nan 0.000 0.511 22 V N 1.015 121.045 119.914 0.193 0.000 2.495 22 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 22 V C -0.647 175.501 176.094 0.089 0.000 1.031 22 V CA -1.190 61.173 62.300 0.106 0.000 0.871 22 V CB 1.740 33.588 31.823 0.041 0.000 0.988 22 V HN 0.725 nan 8.190 nan 0.000 0.432 23 N N 5.035 123.773 118.700 0.064 0.000 2.419 23 N HA 0.554 5.294 4.740 -0.000 0.000 0.264 23 N C -0.825 174.700 175.510 0.025 0.000 1.031 23 N CA -0.250 52.829 53.050 0.048 0.000 0.951 23 N CB 2.197 40.709 38.487 0.042 0.000 1.101 23 N HN 0.642 nan 8.380 nan 0.000 0.488 24 L N 0.977 122.213 121.223 0.022 0.000 2.334 24 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 24 L C 0.765 177.644 176.870 0.015 0.000 1.018 24 L CA -1.222 53.621 54.840 0.004 0.000 0.811 24 L CB 1.016 43.071 42.059 -0.007 0.000 1.271 24 L HN 0.423 nan 8.230 nan 0.000 0.443 25 A N 1.774 124.601 122.820 0.011 0.000 2.580 25 A HA 0.158 4.478 4.320 -0.000 0.000 0.244 25 A C -1.689 175.918 177.584 0.038 0.000 1.045 25 A CA -0.611 51.441 52.037 0.024 0.000 0.761 25 A CB -0.442 18.575 19.000 0.027 0.000 0.962 25 A HN 0.638 nan 8.150 nan 0.000 0.512 26 P HA -0.012 nan 4.420 nan 0.000 0.220 26 P C -0.166 177.166 177.300 0.052 0.000 1.148 26 P CA 0.958 64.084 63.100 0.044 0.000 0.803 26 P CB 0.116 31.837 31.700 0.035 0.000 0.782 27 V N -0.637 119.307 119.914 0.051 0.000 2.760 27 V HA 0.382 4.502 4.120 -0.000 0.000 0.309 27 V C -0.531 175.600 176.094 0.061 0.000 1.077 27 V CA -0.732 61.600 62.300 0.053 0.000 0.910 27 V CB 2.950 34.796 31.823 0.037 0.000 1.008 27 V HN -0.376 nan 8.190 nan 0.000 0.424 28 V N 3.757 123.715 119.914 0.074 0.000 2.808 28 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 28 V C -0.672 175.455 176.094 0.054 0.000 1.099 28 V CA -0.911 61.440 62.300 0.084 0.000 0.920 28 V CB 2.429 34.343 31.823 0.151 0.000 1.014 28 V HN 0.864 nan 8.190 nan 0.000 0.425 29 N N 1.274 119.996 118.700 0.038 0.000 2.489 29 N HA 0.530 5.270 4.740 -0.000 0.000 0.284 29 N C -0.270 175.240 175.510 0.000 0.000 1.158 29 N CA -0.461 52.595 53.050 0.011 0.000 0.965 29 N CB 2.150 40.640 38.487 0.005 0.000 1.195 29 N HN 0.422 nan 8.380 nan 0.000 0.506 30 V N 0.722 120.621 119.914 -0.025 0.000 2.814 30 V HA 0.143 4.263 4.120 -0.000 0.000 0.307 30 V C 1.640 177.727 176.094 -0.012 0.000 1.089 30 V CA 1.536 63.813 62.300 -0.038 0.000 1.212 30 V CB 0.226 32.024 31.823 -0.042 0.000 0.912 30 V HN 1.063 nan 8.190 nan 0.000 0.497 31 G N 2.936 111.734 108.800 -0.004 0.000 2.363 31 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.238 31 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.238 31 G C 0.313 175.233 174.900 0.033 0.000 1.062 31 G CA 0.481 45.588 45.100 0.012 0.000 0.629 31 G HN 0.663 nan 8.290 nan 0.000 0.514 32 Q N 0.220 120.046 119.800 0.044 0.000 2.308 32 Q HA 0.535 4.875 4.340 -0.000 0.000 0.207 32 Q C 0.092 176.158 176.000 0.109 0.000 1.035 32 Q CA -0.317 55.526 55.803 0.066 0.000 1.008 32 Q CB 0.434 29.209 28.738 0.061 0.000 1.168 32 Q HN 0.483 nan 8.270 nan 0.000 0.565 33 N N 0.234 119.008 118.700 0.122 0.000 2.372 33 N HA 0.364 5.104 4.740 -0.000 0.000 0.291 33 N C -1.619 173.972 175.510 0.134 0.000 1.024 33 N CA -0.441 52.708 53.050 0.166 0.000 0.873 33 N CB 1.046 39.663 38.487 0.218 0.000 1.206 33 N HN 0.217 nan 8.380 nan 0.000 0.486 34 L N 3.809 125.108 121.223 0.128 0.000 2.282 34 L HA 0.520 4.859 4.340 -0.000 0.000 0.288 34 L C -1.232 175.588 176.870 -0.084 0.000 1.033 34 L CA -0.470 54.393 54.840 0.038 0.000 0.807 34 L CB 1.276 43.354 42.059 0.031 0.000 1.209 34 L HN 0.195 nan 8.230 nan 0.000 0.423 35 V N 5.888 125.716 119.914 -0.143 0.000 2.409 35 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 35 V C -0.492 175.431 176.094 -0.286 0.000 1.020 35 V CA -0.672 61.431 62.300 -0.330 0.000 0.848 35 V CB 1.729 33.344 31.823 -0.346 0.000 0.990 35 V HN 0.531 nan 8.190 nan 0.000 0.430 36 V N 3.092 122.797 119.914 -0.348 0.000 2.293 36 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 36 V C -0.424 175.498 176.094 -0.287 0.000 1.021 36 V CA -0.503 61.641 62.300 -0.260 0.000 0.815 36 V CB 1.335 33.014 31.823 -0.240 0.000 1.025 36 V HN 0.895 nan 8.190 nan 0.000 0.448 37 D N 3.861 124.127 120.400 -0.224 0.000 2.396 37 D HA 0.406 5.046 4.640 -0.000 0.000 0.225 37 D C 0.793 176.988 176.300 -0.176 0.000 1.121 37 D CA -0.191 53.684 54.000 -0.209 0.000 0.853 37 D CB 1.341 42.044 40.800 -0.161 0.000 1.043 37 D HN 0.427 nan 8.370 nan 0.000 0.500 38 L N 2.470 123.566 121.223 -0.212 0.000 2.418 38 L HA -0.020 4.320 4.340 -0.000 0.000 0.218 38 L C 2.272 178.992 176.870 -0.249 0.000 1.125 38 L CA 0.408 55.125 54.840 -0.206 0.000 0.835 38 L CB -0.274 41.659 42.059 -0.211 0.000 0.953 38 L HN 0.426 nan 8.230 nan 0.000 0.454 39 S N -1.909 113.642 115.700 -0.247 0.000 2.493 39 S HA -0.177 4.293 4.470 -0.000 0.000 0.243 39 S C 1.737 176.148 174.600 -0.314 0.000 0.991 39 S CA 1.594 59.629 58.200 -0.275 0.000 0.957 39 S CB -0.417 62.677 63.200 -0.178 0.000 0.756 39 S HN 0.323 nan 8.310 nan 0.000 0.521 40 T N 0.625 115.061 114.554 -0.198 0.000 3.044 40 T HA 0.251 4.601 4.350 -0.000 0.000 0.250 40 T C 1.459 176.150 174.700 -0.015 0.000 1.081 40 T CA 0.256 62.322 62.100 -0.057 0.000 1.040 40 T CB 0.015 68.877 68.868 -0.010 0.000 0.962 40 T HN 0.510 nan 8.240 nan 0.000 0.506 41 Q N -0.325 119.377 119.800 -0.164 0.000 2.185 41 Q HA 0.361 4.700 4.340 -0.000 0.000 0.234 41 Q C -0.330 175.569 176.000 -0.169 0.000 0.819 41 Q CA 0.168 55.942 55.803 -0.049 0.000 0.961 41 Q CB 1.647 30.371 28.738 -0.023 0.000 1.140 41 Q HN 0.415 nan 8.270 nan 0.000 0.492 42 I N 0.999 121.261 120.570 -0.514 0.000 2.439 42 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 42 I C -1.163 174.518 176.117 -0.726 0.000 1.021 42 I CA -0.655 60.304 61.300 -0.569 0.000 1.091 42 I CB 1.198 38.768 38.000 -0.717 0.000 1.242 42 I HN -0.158 nan 8.210 nan 0.000 0.439 43 F N 4.501 124.375 119.950 -0.127 0.000 2.532 43 F HA 0.664 5.191 4.527 -0.000 0.000 0.321 43 F C 0.092 175.806 175.800 -0.143 0.000 1.089 43 F CA -0.572 57.400 58.000 -0.047 0.000 0.926 43 F CB 1.755 40.758 39.000 0.004 0.000 1.168 43 F HN 0.346 nan 8.300 nan 0.000 0.459 44 c N 1.354 119.957 118.600 0.005 0.000 3.044 44 c HA 0.752 5.322 4.570 -0.000 0.000 0.315 44 c C -0.861 173.120 174.090 -0.182 0.000 1.320 44 c CA -0.665 55.413 56.329 -0.419 0.000 1.582 44 c CB 2.329 44.291 42.510 -0.914 0.000 2.039 44 c HN 0.981 nan 8.230 nan 0.000 0.466 45 H N 0.116 118.952 119.070 -0.389 0.000 3.042 45 H HA 0.425 4.981 4.556 -0.000 0.000 0.346 45 H C -1.739 173.497 175.328 -0.153 0.000 1.294 45 H CA -0.469 55.516 56.048 -0.105 0.000 1.141 45 H CB 1.075 30.790 29.762 -0.078 0.000 1.872 45 H HN 0.591 nan 8.280 nan 0.000 0.541 46 N N 0.517 119.372 118.700 0.258 0.000 2.499 46 N HA 0.030 4.770 4.740 -0.000 0.000 0.281 46 N C -0.010 175.635 175.510 0.225 0.000 1.098 46 N CA -0.016 53.186 53.050 0.253 0.000 0.979 46 N CB 1.358 39.984 38.487 0.232 0.000 1.121 46 N HN 0.612 nan 8.380 nan 0.000 0.466 47 D N 1.811 122.278 120.400 0.113 0.000 2.327 47 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 47 D C -0.333 175.586 176.300 -0.636 0.000 0.989 47 D CA 1.077 54.936 54.000 -0.235 0.000 0.873 47 D CB 0.474 41.083 40.800 -0.317 0.000 0.955 47 D HN 0.548 nan 8.370 nan 0.000 0.515 48 Y N 0.114 120.456 120.300 0.070 0.000 2.490 48 Y HA 0.207 4.757 4.550 -0.000 0.000 0.346 48 Y C -1.759 174.143 175.900 0.002 0.000 1.023 48 Y CA -1.638 56.468 58.100 0.010 0.000 1.142 48 Y CB 1.431 39.869 38.460 -0.038 0.000 1.126 48 Y HN -0.123 nan 8.280 nan 0.000 0.647 49 P HA -0.228 nan 4.420 nan 0.000 0.213 49 P C 0.729 178.064 177.300 0.058 0.000 1.170 49 P CA 1.833 64.979 63.100 0.076 0.000 0.902 49 P CB 0.545 32.278 31.700 0.055 0.000 0.789 50 E N -0.471 119.759 120.200 0.050 0.000 2.284 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 50 E C 1.824 178.436 176.600 0.020 0.000 1.008 50 E CA 2.206 58.627 56.400 0.035 0.000 0.829 50 E CB -1.048 28.672 29.700 0.033 0.000 0.744 50 E HN 0.513 nan 8.360 nan 0.000 0.491 51 T N -3.576 110.983 114.554 0.008 0.000 3.009 51 T HA 0.311 4.661 4.350 -0.000 0.000 0.267 51 T C 0.382 175.034 174.700 -0.079 0.000 0.942 51 T CA -0.392 61.681 62.100 -0.044 0.000 0.883 51 T CB 0.222 69.027 68.868 -0.104 0.000 1.192 51 T HN -0.025 nan 8.240 nan 0.000 0.524 52 I N 1.515 122.063 120.570 -0.037 0.000 2.582 52 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 52 I C -0.897 175.220 176.117 0.001 0.000 1.066 52 I CA -0.895 60.385 61.300 -0.034 0.000 1.053 52 I CB 2.622 40.596 38.000 -0.043 0.000 1.241 52 I HN -0.053 nan 8.210 nan 0.000 0.421 53 T N 3.998 118.518 114.554 -0.056 0.000 2.770 53 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 53 T C -0.735 173.750 174.700 -0.358 0.000 0.988 53 T CA -0.526 61.498 62.100 -0.128 0.000 0.957 53 T CB 0.837 69.643 68.868 -0.103 0.000 0.930 53 T HN 0.361 nan 8.240 nan 0.000 0.443 54 D N 2.322 122.606 120.400 -0.193 0.000 2.210 54 D HA 0.267 4.907 4.640 -0.000 0.000 0.249 54 D C -0.650 175.529 176.300 -0.201 0.000 1.062 54 D CA -0.040 53.825 54.000 -0.225 0.000 0.891 54 D CB 1.157 42.000 40.800 0.072 0.000 1.186 54 D HN 0.538 nan 8.370 nan 0.000 0.432 55 Y N 0.507 120.816 120.300 0.015 0.000 2.345 55 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 55 Y C 0.076 175.968 175.900 -0.013 0.000 0.959 55 Y CA -1.053 57.079 58.100 0.054 0.000 1.204 55 Y CB 1.491 39.973 38.460 0.037 0.000 1.135 55 Y HN -0.040 nan 8.280 nan 0.000 0.477 56 V N 3.129 123.218 119.914 0.292 0.000 2.427 56 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 56 V C 0.001 176.343 176.094 0.413 0.000 1.034 56 V CA -0.329 62.107 62.300 0.226 0.000 0.893 56 V CB 1.812 33.807 31.823 0.287 0.000 0.982 56 V HN 0.806 nan 8.190 nan 0.000 0.452 57 T N 4.004 118.737 114.554 0.297 0.000 2.903 57 T HA 0.518 4.868 4.350 -0.000 0.000 0.299 57 T C -1.039 173.707 174.700 0.076 0.000 1.093 57 T CA -0.449 61.784 62.100 0.221 0.000 1.002 57 T CB 1.436 70.377 68.868 0.121 0.000 1.127 57 T HN 0.504 nan 8.240 nan 0.000 0.488 58 L N 4.604 125.647 121.223 -0.300 0.000 2.389 58 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 58 L C 1.673 178.483 176.870 -0.099 0.000 1.167 58 L CA 0.129 54.818 54.840 -0.251 0.000 1.045 58 L CB 0.156 41.786 42.059 -0.715 0.000 1.351 58 L HN 0.645 nan 8.230 nan 0.000 0.419 59 Q N 2.212 122.028 119.800 0.028 0.000 2.096 59 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 59 Q C 0.504 176.519 176.000 0.024 0.000 0.993 59 Q CA 1.604 57.424 55.803 0.029 0.000 0.862 59 Q CB 0.131 28.907 28.738 0.064 0.000 0.915 59 Q HN 0.727 nan 8.270 nan 0.000 0.416 60 R N -2.368 118.170 120.500 0.063 0.000 2.663 60 R HA 0.517 4.857 4.340 -0.000 0.000 0.267 60 R C -1.437 174.944 176.300 0.136 0.000 1.038 60 R CA 0.114 56.257 56.100 0.071 0.000 0.886 60 R CB 1.544 31.884 30.300 0.067 0.000 1.249 60 R HN 0.175 nan 8.270 nan 0.000 0.463 61 G N 1.035 109.930 108.800 0.158 0.000 2.707 61 G HA2 0.536 4.496 3.960 -0.000 0.000 0.299 61 G HA3 0.536 4.496 3.960 -0.000 0.000 0.299 61 G C -1.467 173.542 174.900 0.182 0.000 1.442 61 G CA -0.277 45.021 45.100 0.330 0.000 1.009 61 G HN 0.407 nan 8.290 nan 0.000 0.515 62 S N -0.320 115.502 115.700 0.203 0.000 2.536 62 S HA 0.836 5.306 4.470 -0.000 0.000 0.287 62 S C 0.064 174.590 174.600 -0.124 0.000 1.101 62 S CA -0.446 57.684 58.200 -0.118 0.000 0.950 62 S CB 1.975 65.161 63.200 -0.024 0.000 1.056 62 S HN 1.227 nan 8.310 nan 0.000 0.481 63 A N 1.866 124.382 122.820 -0.507 0.000 2.306 63 A HA 0.886 5.206 4.320 -0.000 0.000 0.330 63 A C -1.539 175.690 177.584 -0.592 0.000 1.146 63 A CA -0.376 51.472 52.037 -0.315 0.000 0.827 63 A CB 0.442 19.237 19.000 -0.342 0.000 1.178 63 A HN 0.742 nan 8.150 nan 0.000 0.490 64 Y N -0.395 119.898 120.300 -0.011 0.000 2.588 64 Y HA 0.548 5.098 4.550 -0.000 0.000 0.343 64 Y C 1.118 177.020 175.900 0.004 0.000 1.065 64 Y CA 0.158 58.247 58.100 -0.018 0.000 1.038 64 Y CB 1.657 40.090 38.460 -0.045 0.000 1.297 64 Y HN 1.447 nan 8.280 nan 0.000 0.467 65 G N 1.010 109.909 108.800 0.166 0.000 2.627 65 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.312 65 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.312 65 G C 1.331 176.298 174.900 0.113 0.000 1.299 65 G CA 0.734 45.907 45.100 0.121 0.000 0.989 65 G HN 1.429 nan 8.290 nan 0.000 0.547 66 G N -0.931 107.948 108.800 0.133 0.000 2.476 66 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.218 66 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.218 66 G C 1.923 176.988 174.900 0.274 0.000 1.164 66 G CA 2.594 47.810 45.100 0.194 0.000 0.768 66 G HN 1.348 nan 8.290 nan 0.000 0.560 67 V N 0.491 120.509 119.914 0.173 0.000 2.370 67 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 67 V C 2.731 178.942 176.094 0.195 0.000 1.068 67 V CA 1.867 64.241 62.300 0.124 0.000 1.061 67 V CB -0.410 31.429 31.823 0.026 0.000 0.656 67 V HN 0.354 nan 8.190 nan 0.000 0.455 68 L N 0.546 121.827 121.223 0.096 0.000 2.109 68 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 68 L C 2.462 179.362 176.870 0.051 0.000 1.086 68 L CA 2.346 57.194 54.840 0.013 0.000 0.760 68 L CB -0.386 41.631 42.059 -0.070 0.000 0.910 68 L HN 0.515 nan 8.230 nan 0.000 0.437 69 S N -2.312 113.442 115.700 0.091 0.000 2.492 69 S HA 0.113 4.583 4.470 -0.000 0.000 0.218 69 S C 1.300 175.936 174.600 0.059 0.000 1.016 69 S CA 0.133 58.370 58.200 0.062 0.000 0.916 69 S CB -0.251 62.978 63.200 0.049 0.000 0.791 69 S HN 0.445 nan 8.310 nan 0.000 0.513 70 N N 0.298 119.070 118.700 0.121 0.000 2.205 70 N HA 0.403 5.143 4.740 -0.000 0.000 0.201 70 N C -1.073 174.253 175.510 -0.306 0.000 1.128 70 N CA 0.097 53.099 53.050 -0.079 0.000 0.867 70 N CB 0.353 38.751 38.487 -0.148 0.000 0.996 70 N HN 0.364 nan 8.380 nan 0.000 0.503 71 F N 0.109 120.080 119.950 0.035 0.000 2.620 71 F HA 0.505 5.032 4.527 -0.000 0.000 0.320 71 F C 0.198 176.028 175.800 0.049 0.000 1.069 71 F CA -1.232 56.798 58.000 0.051 0.000 0.953 71 F CB 1.604 40.650 39.000 0.077 0.000 1.322 71 F HN -0.264 nan 8.300 nan 0.000 0.479 72 S N 0.063 115.925 115.700 0.270 0.000 2.538 72 S HA 0.981 5.451 4.470 -0.000 0.000 0.288 72 S C -0.712 174.024 174.600 0.227 0.000 1.108 72 S CA -0.440 57.867 58.200 0.178 0.000 0.971 72 S CB 1.827 65.089 63.200 0.102 0.000 1.041 72 S HN 1.235 nan 8.310 nan 0.000 0.483 73 G N 0.820 109.754 108.800 0.225 0.000 2.600 73 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 73 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 73 G C -0.849 174.208 174.900 0.262 0.000 1.408 73 G CA -0.137 45.115 45.100 0.253 0.000 0.782 73 G HN 1.294 nan 8.290 nan 0.000 0.482 74 T N -2.904 111.794 114.554 0.239 0.000 2.926 74 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 74 T C -1.142 173.675 174.700 0.195 0.000 1.054 74 T CA -0.890 61.343 62.100 0.222 0.000 1.015 74 T CB 1.877 70.825 68.868 0.133 0.000 1.167 74 T HN 1.527 nan 8.240 nan 0.000 0.526 75 V N 1.072 121.106 119.914 0.201 0.000 2.444 75 V HA 0.617 4.737 4.120 -0.000 0.000 0.294 75 V C -0.569 175.658 176.094 0.221 0.000 1.022 75 V CA -0.877 61.486 62.300 0.104 0.000 0.850 75 V CB 1.330 33.180 31.823 0.046 0.000 0.992 75 V HN 1.029 nan 8.190 nan 0.000 0.426 76 K N 6.006 126.522 120.400 0.193 0.000 2.268 76 K HA 0.320 4.640 4.320 -0.000 0.000 0.276 76 K C -1.661 175.049 176.600 0.183 0.000 1.080 76 K CA -0.592 55.818 56.287 0.204 0.000 0.910 76 K CB 0.607 33.240 32.500 0.223 0.000 1.163 76 K HN 0.742 nan 8.250 nan 0.000 0.465 77 Y N 3.725 124.089 120.300 0.106 0.000 2.491 77 Y HA 0.141 4.691 4.550 -0.000 0.000 0.334 77 Y C -0.078 175.843 175.900 0.035 0.000 0.969 77 Y CA -0.412 57.676 58.100 -0.020 0.000 1.241 77 Y CB 0.750 39.161 38.460 -0.081 0.000 1.105 77 Y HN 0.779 nan 8.280 nan 0.000 0.503 78 S N 4.240 119.717 115.700 -0.372 0.000 3.797 78 S HA -0.152 4.318 4.470 -0.000 0.000 0.374 78 S C 1.110 175.624 174.600 -0.144 0.000 0.970 78 S CA 1.523 59.505 58.200 -0.363 0.000 1.177 78 S CB -1.577 61.248 63.200 -0.626 0.000 0.891 78 S HN 2.218 nan 8.310 nan 0.000 0.491 79 G N -0.551 108.205 108.800 -0.073 0.000 2.320 79 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 79 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 79 G C 0.261 175.146 174.900 -0.026 0.000 1.033 79 G CA 0.469 45.543 45.100 -0.043 0.000 0.620 79 G HN 1.533 nan 8.290 nan 0.000 0.517 80 S N -0.147 115.566 115.700 0.022 0.000 2.690 80 S HA 0.793 5.263 4.470 -0.000 0.000 0.291 80 S C -0.025 174.544 174.600 -0.051 0.000 1.138 80 S CA 0.031 58.205 58.200 -0.044 0.000 1.013 80 S CB 1.924 65.097 63.200 -0.044 0.000 1.053 80 S HN 0.532 nan 8.310 nan 0.000 0.539 81 S N 0.472 115.976 115.700 -0.326 0.000 2.568 81 S HA 0.809 5.279 4.470 -0.000 0.000 0.302 81 S C -1.699 172.578 174.600 -0.538 0.000 1.082 81 S CA -0.478 57.593 58.200 -0.215 0.000 1.009 81 S CB 0.576 63.699 63.200 -0.128 0.000 1.069 81 S HN 0.560 nan 8.310 nan 0.000 0.500 82 Y N 0.113 120.450 120.300 0.062 0.000 2.625 82 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 82 Y C -2.720 173.238 175.900 0.097 0.000 1.123 82 Y CA -2.443 55.699 58.100 0.070 0.000 1.046 82 Y CB 0.427 38.931 38.460 0.075 0.000 1.299 82 Y HN 0.400 nan 8.280 nan 0.000 0.464 83 P HA 0.099 nan 4.420 nan 0.000 0.267 83 P C -1.140 176.305 177.300 0.240 0.000 1.205 83 P CA 0.442 63.652 63.100 0.184 0.000 0.765 83 P CB 0.229 31.998 31.700 0.115 0.000 0.828 84 F N 5.460 125.451 119.950 0.068 0.000 2.518 84 F HA 0.521 5.048 4.527 -0.000 0.000 0.323 84 F C -2.476 173.340 175.800 0.027 0.000 1.129 84 F CA -2.947 55.080 58.000 0.044 0.000 0.920 84 F CB 1.252 40.279 39.000 0.045 0.000 1.160 84 F HN 0.237 nan 8.300 nan 0.000 0.440 85 P HA 0.015 nan 4.420 nan 0.000 0.266 85 P C -0.510 176.665 177.300 -0.208 0.000 1.180 85 P CA 0.266 62.915 63.100 -0.751 0.000 0.765 85 P CB 0.383 31.780 31.700 -0.505 0.000 0.806 86 T N -1.542 112.977 114.554 -0.058 0.000 2.868 86 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 86 T C 0.924 175.627 174.700 0.006 0.000 1.028 86 T CA 0.250 62.383 62.100 0.056 0.000 1.059 86 T CB 0.437 69.355 68.868 0.082 0.000 0.991 86 T HN 0.514 nan 8.240 nan 0.000 0.531 87 T N -2.508 112.065 114.554 0.032 0.000 3.016 87 T HA 0.370 4.720 4.350 -0.000 0.000 0.271 87 T C 0.558 175.270 174.700 0.020 0.000 0.968 87 T CA 0.097 62.208 62.100 0.019 0.000 0.891 87 T CB -0.134 68.751 68.868 0.029 0.000 1.149 87 T HN 1.063 nan 8.240 nan 0.000 0.524 88 S N 0.425 116.138 115.700 0.020 0.000 2.570 88 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 88 S C -1.220 173.362 174.600 -0.030 0.000 1.149 88 S CA -0.970 57.236 58.200 0.009 0.000 0.837 88 S CB 2.152 65.373 63.200 0.035 0.000 1.124 88 S HN 0.368 nan 8.310 nan 0.000 0.465 89 E N 1.218 121.401 120.200 -0.028 0.000 2.324 89 E HA 0.298 4.648 4.350 -0.000 0.000 0.271 89 E C 0.107 176.654 176.600 -0.089 0.000 1.028 89 E CA -0.201 56.169 56.400 -0.051 0.000 0.890 89 E CB 0.642 30.330 29.700 -0.019 0.000 1.004 89 E HN 0.606 nan 8.360 nan 0.000 0.431 90 T N 4.377 118.820 114.554 -0.186 0.000 2.748 90 T HA 0.182 4.532 4.350 -0.000 0.000 0.304 90 T C -2.192 172.482 174.700 -0.042 0.000 1.041 90 T CA -1.252 60.687 62.100 -0.269 0.000 1.033 90 T CB 0.534 69.120 68.868 -0.470 0.000 0.995 90 T HN 0.462 nan 8.240 nan 0.000 0.536 91 P HA 0.255 nan 4.420 nan 0.000 0.274 91 P C -1.026 176.391 177.300 0.195 0.000 1.246 91 P CA -0.345 62.829 63.100 0.123 0.000 0.795 91 P CB 0.354 32.151 31.700 0.161 0.000 1.006 92 R N 0.340 120.919 120.500 0.133 0.000 2.297 92 R HA 0.569 4.909 4.340 -0.000 0.000 0.308 92 R C -0.989 175.425 176.300 0.191 0.000 1.029 92 R CA -0.803 55.406 56.100 0.182 0.000 0.929 92 R CB 0.279 30.620 30.300 0.069 0.000 1.046 92 R HN 0.096 nan 8.270 nan 0.000 0.461 93 V N 3.633 123.722 119.914 0.292 0.000 2.713 93 V HA 0.351 4.471 4.120 -0.000 0.000 0.307 93 V C 0.264 176.559 176.094 0.336 0.000 1.052 93 V CA -0.816 61.615 62.300 0.218 0.000 0.967 93 V CB 1.696 33.621 31.823 0.170 0.000 1.019 93 V HN 0.715 nan 8.190 nan 0.000 0.459 94 V N 1.990 122.038 119.914 0.223 0.000 2.581 94 V HA 0.666 4.786 4.120 -0.000 0.000 0.303 94 V C -1.449 174.705 176.094 0.099 0.000 1.041 94 V CA -0.566 61.905 62.300 0.284 0.000 0.907 94 V CB 1.507 33.489 31.823 0.265 0.000 0.994 94 V HN 0.646 nan 8.190 nan 0.000 0.442 95 Y N 4.546 124.943 120.300 0.161 0.000 2.328 95 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 95 Y C 0.704 176.677 175.900 0.122 0.000 0.960 95 Y CA -0.945 57.256 58.100 0.168 0.000 1.134 95 Y CB 1.920 40.547 38.460 0.278 0.000 1.166 95 Y HN 0.849 nan 8.280 nan 0.000 0.464 96 N N 1.929 120.721 118.700 0.154 0.000 2.687 96 N HA 0.302 5.042 4.740 -0.000 0.000 0.275 96 N C -1.099 174.466 175.510 0.092 0.000 1.789 96 N CA -0.266 52.853 53.050 0.114 0.000 0.806 96 N CB 1.485 40.014 38.487 0.070 0.000 1.256 96 N HN 0.396 nan 8.380 nan 0.000 0.500 97 S N 0.288 116.063 115.700 0.125 0.000 2.578 97 S HA 0.257 4.727 4.470 -0.000 0.000 0.285 97 S C 0.099 174.756 174.600 0.097 0.000 1.126 97 S CA -0.651 57.598 58.200 0.083 0.000 0.878 97 S CB 1.474 64.711 63.200 0.061 0.000 1.091 97 S HN 0.347 nan 8.310 nan 0.000 0.450 98 R N 1.148 121.657 120.500 0.015 0.000 2.280 98 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 98 R C 0.200 176.441 176.300 -0.098 0.000 1.043 98 R CA 0.772 56.823 56.100 -0.083 0.000 1.006 98 R CB -0.345 29.859 30.300 -0.160 0.000 0.885 98 R HN 0.619 nan 8.270 nan 0.000 0.467 99 T N 1.684 116.234 114.554 -0.006 0.000 2.851 99 T HA 0.031 4.381 4.350 -0.000 0.000 0.298 99 T C -0.172 174.586 174.700 0.096 0.000 0.977 99 T CA -0.322 61.781 62.100 0.005 0.000 1.126 99 T CB 0.998 69.872 68.868 0.009 0.000 0.916 99 T HN -0.015 nan 8.240 nan 0.000 0.529 100 D N 3.344 123.794 120.400 0.083 0.000 2.389 100 D HA 0.055 4.695 4.640 -0.000 0.000 0.263 100 D C 0.330 176.785 176.300 0.258 0.000 1.255 100 D CA 0.499 54.608 54.000 0.182 0.000 0.914 100 D CB 0.535 41.379 40.800 0.074 0.000 1.116 100 D HN 0.449 nan 8.370 nan 0.000 0.502 101 K N 3.402 124.019 120.400 0.362 0.000 2.123 101 K HA 0.515 4.835 4.320 -0.000 0.000 0.248 101 K C -2.750 174.136 176.600 0.476 0.000 0.969 101 K CA -1.826 54.672 56.287 0.352 0.000 0.882 101 K CB 1.584 34.203 32.500 0.197 0.000 1.080 101 K HN -0.014 nan 8.250 nan 0.000 0.441 102 P HA 0.076 nan 4.420 nan 0.000 0.276 102 P C -1.649 175.769 177.300 0.196 0.000 1.252 102 P CA -0.300 62.792 63.100 -0.014 0.000 0.802 102 P CB 0.314 31.959 31.700 -0.092 0.000 1.035 103 W N 4.630 125.829 121.300 -0.167 0.000 2.298 103 W HA 0.345 5.005 4.660 0.000 0.000 0.327 103 W C -2.187 174.309 176.519 -0.037 0.000 0.988 103 W CA -3.031 54.318 57.345 0.007 0.000 1.448 103 W CB 0.265 29.637 29.460 -0.148 0.000 1.243 103 W HN 0.245 nan 8.180 nan 0.000 0.388 104 P HA -0.015 nan 4.420 nan 0.000 0.252 104 P C -0.778 176.363 177.300 -0.266 0.000 1.635 104 P CA 0.695 63.670 63.100 -0.209 0.000 1.206 104 P CB 0.149 31.721 31.700 -0.213 0.000 1.911 105 V N 2.476 122.173 119.914 -0.362 0.000 2.638 105 V HA 0.785 4.905 4.120 -0.000 0.000 0.306 105 V C -0.087 175.823 176.094 -0.306 0.000 1.052 105 V CA -0.859 61.203 62.300 -0.397 0.000 0.885 105 V CB 2.059 33.361 31.823 -0.868 0.000 0.999 105 V HN 0.540 nan 8.190 nan 0.000 0.424 106 A N 4.378 127.060 122.820 -0.231 0.000 2.488 106 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 106 A C -1.788 175.606 177.584 -0.317 0.000 1.044 106 A CA -0.512 51.356 52.037 -0.283 0.000 0.693 106 A CB 1.589 20.439 19.000 -0.251 0.000 1.272 106 A HN 0.621 nan 8.150 nan 0.000 0.402 107 L N 1.820 122.776 121.223 -0.445 0.000 2.275 107 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 107 L C -1.119 175.466 176.870 -0.475 0.000 1.046 107 L CA -0.087 54.481 54.840 -0.452 0.000 0.805 107 L CB 0.466 42.213 42.059 -0.519 0.000 1.193 107 L HN 0.623 nan 8.230 nan 0.000 0.426 108 Y N 4.944 125.170 120.300 -0.124 0.000 2.478 108 Y HA 0.528 5.078 4.550 -0.000 0.000 0.329 108 Y C -0.401 175.506 175.900 0.012 0.000 0.967 108 Y CA -0.428 57.646 58.100 -0.043 0.000 1.255 108 Y CB 0.962 39.411 38.460 -0.018 0.000 1.103 108 Y HN 0.323 nan 8.280 nan 0.000 0.497 109 L N 3.772 125.054 121.223 0.098 0.000 2.313 109 L HA 0.621 4.961 4.340 -0.000 0.000 0.283 109 L C -0.367 176.728 176.870 0.376 0.000 1.013 109 L CA -0.633 54.316 54.840 0.182 0.000 0.816 109 L CB 1.863 43.843 42.059 -0.132 0.000 1.236 109 L HN 0.442 nan 8.230 nan 0.000 0.419 110 T N 3.122 117.934 114.554 0.430 0.000 2.786 110 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 110 T C -2.538 172.255 174.700 0.156 0.000 0.992 110 T CA -1.475 60.802 62.100 0.295 0.000 0.954 110 T CB 1.781 70.742 68.868 0.155 0.000 0.934 110 T HN 0.246 nan 8.240 nan 0.000 0.440 111 P HA 0.152 nan 4.420 nan 0.000 0.269 111 P C -0.117 177.012 177.300 -0.284 0.000 1.209 111 P CA -0.552 62.180 63.100 -0.613 0.000 0.776 111 P CB 0.371 31.783 31.700 -0.480 0.000 0.876 112 V N -0.209 119.527 119.914 -0.296 0.000 2.904 112 V HA 0.234 4.354 4.120 -0.000 0.000 0.305 112 V C 1.525 177.550 176.094 -0.115 0.000 1.067 112 V CA 0.251 62.466 62.300 -0.142 0.000 1.044 112 V CB 0.709 32.468 31.823 -0.107 0.000 1.050 112 V HN 0.656 nan 8.190 nan 0.000 0.475 113 S N 1.381 117.043 115.700 -0.062 0.000 2.420 113 S HA -0.204 4.266 4.470 -0.000 0.000 0.237 113 S C 1.681 176.259 174.600 -0.036 0.000 1.023 113 S CA 1.626 59.803 58.200 -0.038 0.000 0.991 113 S CB -1.018 62.178 63.200 -0.006 0.000 0.792 113 S HN 1.581 nan 8.310 nan 0.000 0.488 114 S N 1.432 117.106 115.700 -0.043 0.000 2.603 114 S HA 0.520 4.990 4.470 -0.000 0.000 0.220 114 S C 0.770 175.339 174.600 -0.051 0.000 0.967 114 S CA -0.011 58.169 58.200 -0.033 0.000 0.920 114 S CB -0.629 62.556 63.200 -0.025 0.000 0.773 114 S HN 0.809 nan 8.310 nan 0.000 0.529 115 A N 1.827 124.591 122.820 -0.094 0.000 2.545 115 A HA 0.541 4.861 4.320 -0.000 0.000 0.253 115 A C 1.320 178.868 177.584 -0.061 0.000 1.074 115 A CA 0.119 52.086 52.037 -0.117 0.000 0.760 115 A CB -0.585 18.278 19.000 -0.228 0.000 1.005 115 A HN 0.502 nan 8.150 nan 0.000 0.506 116 G N 2.441 111.223 108.800 -0.031 0.000 2.434 116 G HA2 0.238 4.198 3.960 -0.000 0.000 0.150 116 G HA3 0.238 4.198 3.960 -0.000 0.000 0.150 116 G C 1.115 176.016 174.900 0.001 0.000 1.744 116 G CA 0.896 45.993 45.100 -0.005 0.000 0.973 116 G HN 1.190 nan 8.290 nan 0.000 0.397 117 G N -1.793 107.018 108.800 0.018 0.000 2.850 117 G HA2 0.287 4.247 3.960 -0.000 0.000 0.207 117 G HA3 0.287 4.247 3.960 -0.000 0.000 0.207 117 G C -0.011 174.912 174.900 0.039 0.000 1.174 117 G CA 0.404 45.518 45.100 0.025 0.000 0.844 117 G HN 0.518 nan 8.290 nan 0.000 0.635 118 V N 2.745 122.688 119.914 0.049 0.000 2.338 118 V HA 0.482 4.602 4.120 -0.000 0.000 0.255 118 V C 1.246 177.393 176.094 0.088 0.000 1.082 118 V CA 0.296 62.637 62.300 0.069 0.000 0.951 118 V CB 0.591 32.452 31.823 0.064 0.000 1.102 118 V HN 0.479 nan 8.190 nan 0.000 0.489 119 A N 6.080 128.974 122.820 0.123 0.000 2.169 119 A HA 0.393 4.713 4.320 -0.000 0.000 0.212 119 A C 0.741 178.485 177.584 0.266 0.000 1.153 119 A CA 0.657 52.802 52.037 0.181 0.000 0.756 119 A CB 0.046 19.153 19.000 0.179 0.000 0.813 119 A HN 0.635 nan 8.150 nan 0.000 0.471 120 I N 0.142 120.831 120.570 0.198 0.000 2.571 120 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 120 I C -1.233 174.949 176.117 0.109 0.000 1.134 120 I CA -0.882 60.508 61.300 0.150 0.000 1.052 120 I CB 2.232 40.301 38.000 0.114 0.000 1.237 120 I HN -0.133 nan 8.210 nan 0.000 0.435 121 K N 4.097 124.557 120.400 0.099 0.000 2.270 121 K HA 0.521 4.841 4.320 -0.000 0.000 0.276 121 K C 0.127 176.784 176.600 0.094 0.000 1.023 121 K CA -0.176 56.165 56.287 0.090 0.000 0.955 121 K CB 1.007 33.559 32.500 0.086 0.000 0.975 121 K HN 0.641 nan 8.250 nan 0.000 0.471 122 A N 1.763 124.633 122.820 0.084 0.000 2.524 122 A HA 0.423 4.743 4.320 -0.000 0.000 0.250 122 A C 1.248 178.896 177.584 0.107 0.000 1.078 122 A CA 0.727 52.817 52.037 0.088 0.000 0.761 122 A CB -0.864 18.176 19.000 0.066 0.000 1.012 122 A HN 0.934 nan 8.150 nan 0.000 0.500 123 G N 1.676 110.564 108.800 0.145 0.000 2.176 123 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 123 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 123 G C 0.508 175.584 174.900 0.294 0.000 0.979 123 G CA 0.705 45.921 45.100 0.193 0.000 0.641 123 G HN 2.068 nan 8.290 nan 0.000 0.530 124 S N -0.248 115.586 115.700 0.223 0.000 2.632 124 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 124 S C 0.164 174.781 174.600 0.028 0.000 1.260 124 S CA -0.548 57.754 58.200 0.170 0.000 1.010 124 S CB 2.311 65.574 63.200 0.104 0.000 0.965 124 S HN 1.391 nan 8.310 nan 0.000 0.534 125 L N 2.319 123.431 121.223 -0.186 0.000 2.369 125 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 125 L C 0.377 177.133 176.870 -0.190 0.000 1.108 125 L CA 0.249 54.727 54.840 -0.602 0.000 0.852 125 L CB -0.336 41.351 42.059 -0.620 0.000 1.169 125 L HN 0.917 nan 8.230 nan 0.000 0.452 126 I N 3.982 124.459 120.570 -0.154 0.000 3.081 126 I HA 0.359 4.529 4.170 -0.000 0.000 0.274 126 I C 0.600 176.801 176.117 0.140 0.000 1.178 126 I CA 0.596 61.905 61.300 0.014 0.000 1.460 126 I CB 0.339 38.329 38.000 -0.017 0.000 1.137 126 I HN 0.806 nan 8.210 nan 0.000 0.443 127 A N -0.390 122.506 122.820 0.126 0.000 2.597 127 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 127 A C -1.619 176.095 177.584 0.217 0.000 1.057 127 A CA -0.363 51.860 52.037 0.311 0.000 0.674 127 A CB 1.376 20.555 19.000 0.299 0.000 1.278 127 A HN -0.205 nan 8.150 nan 0.000 0.416 128 V N 1.806 121.927 119.914 0.346 0.000 2.483 128 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 128 V C -0.714 175.560 176.094 0.300 0.000 1.027 128 V CA -0.228 62.218 62.300 0.244 0.000 0.855 128 V CB 1.279 33.227 31.823 0.208 0.000 0.995 128 V HN 0.695 nan 8.190 nan 0.000 0.424 129 L N 6.096 127.519 121.223 0.334 0.000 2.313 129 L HA 0.622 4.962 4.340 -0.000 0.000 0.283 129 L C -0.626 176.520 176.870 0.461 0.000 1.013 129 L CA -0.470 54.622 54.840 0.419 0.000 0.816 129 L CB 2.029 44.390 42.059 0.504 0.000 1.236 129 L HN 0.475 nan 8.230 nan 0.000 0.419 130 I N 4.649 125.428 120.570 0.347 0.000 2.312 130 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 130 I C -0.288 176.005 176.117 0.293 0.000 1.008 130 I CA -0.365 61.084 61.300 0.248 0.000 1.226 130 I CB 1.786 39.868 38.000 0.138 0.000 1.371 130 I HN 0.453 nan 8.210 nan 0.000 0.468 131 L N 7.670 129.035 121.223 0.237 0.000 2.265 131 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 131 L C -0.101 176.851 176.870 0.138 0.000 1.058 131 L CA -0.410 54.504 54.840 0.123 0.000 0.809 131 L CB 0.622 42.519 42.059 -0.270 0.000 1.179 131 L HN 0.624 nan 8.230 nan 0.000 0.429 132 R N 5.129 125.694 120.500 0.109 0.000 2.343 132 R HA 0.332 4.672 4.340 -0.000 0.000 0.320 132 R C -1.125 175.175 176.300 0.000 0.000 0.956 132 R CA -0.557 55.594 56.100 0.085 0.000 0.836 132 R CB 1.144 31.483 30.300 0.066 0.000 1.151 132 R HN 0.636 nan 8.270 nan 0.000 0.450 133 Q N 3.789 123.557 119.800 -0.053 0.000 2.331 133 Q HA 0.330 4.670 4.340 -0.000 0.000 0.267 133 Q C -1.260 174.632 176.000 -0.179 0.000 1.006 133 Q CA -0.341 55.287 55.803 -0.293 0.000 0.818 133 Q CB 2.021 30.218 28.738 -0.902 0.000 1.276 133 Q HN 0.893 nan 8.270 nan 0.000 0.450 134 T N 1.000 115.479 114.554 -0.126 0.000 2.676 134 T HA 0.776 5.126 4.350 -0.000 0.000 0.269 134 T C -0.455 174.191 174.700 -0.090 0.000 0.952 134 T CA -0.659 61.401 62.100 -0.066 0.000 1.040 134 T CB 1.206 70.112 68.868 0.062 0.000 1.352 134 T HN 0.761 nan 8.240 nan 0.000 0.554 135 N N -1.268 117.408 118.700 -0.041 0.000 3.116 135 N HA 0.201 4.941 4.740 -0.000 0.000 0.244 135 N C -1.292 174.196 175.510 -0.037 0.000 1.485 135 N CA -0.966 51.954 53.050 -0.215 0.000 0.884 135 N CB 0.161 38.597 38.487 -0.085 0.000 1.415 135 N HN 0.849 nan 8.380 nan 0.000 0.524 136 N N -1.634 117.010 118.700 -0.093 0.000 2.378 136 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 136 N C -0.635 174.974 175.510 0.166 0.000 1.137 136 N CA -0.364 52.759 53.050 0.122 0.000 0.862 136 N CB 0.042 38.617 38.487 0.147 0.000 1.116 136 N HN 0.487 nan 8.380 nan 0.000 0.499 137 Y N 1.583 121.875 120.300 -0.013 0.000 2.701 137 Y HA 0.261 4.811 4.550 -0.000 0.000 0.275 137 Y C -0.072 175.824 175.900 -0.008 0.000 1.133 137 Y CA 0.080 58.175 58.100 -0.007 0.000 1.241 137 Y CB 0.567 39.021 38.460 -0.010 0.000 1.389 137 Y HN 0.314 nan 8.280 nan 0.000 0.486 138 N N -2.119 116.501 118.700 -0.134 0.000 3.526 138 N HA 0.141 4.881 4.740 -0.000 0.000 0.328 138 N C -0.391 175.047 175.510 -0.119 0.000 1.601 138 N CA 0.033 52.950 53.050 -0.223 0.000 0.834 138 N CB 0.799 39.104 38.487 -0.303 0.000 1.983 138 N HN -0.118 nan 8.380 nan 0.000 0.579 139 S N -1.207 114.416 115.700 -0.128 0.000 2.754 139 S HA 0.085 4.555 4.470 -0.000 0.000 0.223 139 S C -0.503 173.983 174.600 -0.190 0.000 0.951 139 S CA -0.213 57.914 58.200 -0.121 0.000 0.954 139 S CB -0.837 62.303 63.200 -0.099 0.000 0.780 139 S HN 0.405 nan 8.310 nan 0.000 0.509 140 D N 3.140 123.398 120.400 -0.237 0.000 2.434 140 D HA 0.247 4.887 4.640 -0.000 0.000 0.252 140 D C -0.600 175.368 176.300 -0.554 0.000 1.185 140 D CA 0.735 54.420 54.000 -0.524 0.000 0.886 140 D CB 0.583 41.142 40.800 -0.402 0.000 1.148 140 D HN 0.256 nan 8.370 nan 0.000 0.483 141 D N 3.466 123.435 120.400 -0.718 0.000 2.363 141 D HA 0.170 4.810 4.640 -0.000 0.000 0.258 141 D C -1.130 174.968 176.300 -0.336 0.000 1.259 141 D CA -0.450 53.320 54.000 -0.383 0.000 0.921 141 D CB -0.190 40.494 40.800 -0.193 0.000 1.201 141 D HN 0.157 nan 8.370 nan 0.000 0.524 142 F N 0.708 120.676 119.950 0.030 0.000 2.470 142 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 142 F C 0.912 176.748 175.800 0.060 0.000 1.072 142 F CA -0.919 57.093 58.000 0.020 0.000 0.989 142 F CB 1.760 40.797 39.000 0.061 0.000 1.193 142 F HN -0.123 nan 8.300 nan 0.000 0.481 143 Q N 1.893 121.787 119.800 0.157 0.000 2.333 143 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 143 Q C -1.688 174.244 176.000 -0.114 0.000 1.012 143 Q CA -0.768 55.090 55.803 0.092 0.000 0.824 143 Q CB 2.534 31.283 28.738 0.018 0.000 1.290 143 Q HN 0.460 nan 8.270 nan 0.000 0.449 144 F N 1.547 121.401 119.950 -0.161 0.000 2.347 144 F HA 0.303 4.830 4.527 -0.000 0.000 0.366 144 F C -0.142 175.283 175.800 -0.625 0.000 1.107 144 F CA -0.813 56.941 58.000 -0.409 0.000 1.058 144 F CB 1.251 40.064 39.000 -0.313 0.000 1.236 144 F HN 0.170 nan 8.300 nan 0.000 0.456 145 V N 3.274 122.862 119.914 -0.543 0.000 2.406 145 V HA 0.199 4.319 4.120 -0.000 0.000 0.272 145 V C -0.863 174.870 176.094 -0.602 0.000 1.043 145 V CA -0.874 61.177 62.300 -0.416 0.000 0.915 145 V CB 0.479 32.171 31.823 -0.217 0.000 0.988 145 V HN 0.618 nan 8.190 nan 0.000 0.466 146 W N 3.835 125.165 121.300 0.049 0.000 2.376 146 W HA 0.513 5.173 4.660 -0.000 0.000 0.312 146 W C 0.167 176.709 176.519 0.039 0.000 1.060 146 W CA -0.664 56.710 57.345 0.050 0.000 1.221 146 W CB 0.733 30.254 29.460 0.101 0.000 1.281 146 W HN 0.389 nan 8.180 nan 0.000 0.456 147 N N 4.375 123.180 118.700 0.176 0.000 2.485 147 N HA 0.241 4.981 4.740 -0.000 0.000 0.243 147 N C -0.668 174.890 175.510 0.080 0.000 0.987 147 N CA -0.403 52.694 53.050 0.078 0.000 0.940 147 N CB 1.208 39.757 38.487 0.103 0.000 1.122 147 N HN 0.225 nan 8.380 nan 0.000 0.509 148 I N 3.163 123.735 120.570 0.003 0.000 2.322 148 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 148 I C -0.048 176.002 176.117 -0.112 0.000 1.060 148 I CA -0.403 60.896 61.300 -0.002 0.000 1.309 148 I CB -1.055 36.955 38.000 0.017 0.000 1.415 148 I HN 0.239 nan 8.210 nan 0.000 0.492 149 Y N 3.820 124.103 120.300 -0.028 0.000 2.420 149 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 149 Y C 0.610 176.567 175.900 0.094 0.000 1.094 149 Y CA -0.818 57.316 58.100 0.056 0.000 1.126 149 Y CB 1.804 40.347 38.460 0.139 0.000 1.217 149 Y HN 0.648 nan 8.280 nan 0.000 0.462 150 A N 2.427 125.377 122.820 0.217 0.000 2.290 150 A HA 0.331 4.651 4.320 -0.000 0.000 0.310 150 A C 0.512 178.204 177.584 0.180 0.000 1.202 150 A CA -0.651 51.477 52.037 0.152 0.000 0.837 150 A CB 0.311 19.363 19.000 0.087 0.000 1.139 150 A HN 0.909 nan 8.150 nan 0.000 0.509 151 N N 1.250 120.039 118.700 0.149 0.000 2.446 151 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 151 N C 0.036 175.595 175.510 0.081 0.000 1.054 151 N CA 0.702 53.822 53.050 0.117 0.000 0.905 151 N CB 0.124 38.666 38.487 0.093 0.000 0.973 151 N HN 0.897 nan 8.380 nan 0.000 0.448 152 N N -0.198 118.548 118.700 0.076 0.000 2.647 152 N HA 0.145 4.885 4.740 -0.000 0.000 0.266 152 N C -1.581 173.969 175.510 0.066 0.000 1.373 152 N CA -0.492 52.595 53.050 0.062 0.000 0.807 152 N CB 1.217 39.734 38.487 0.050 0.000 1.513 152 N HN -0.307 nan 8.380 nan 0.000 0.505 153 D N 0.242 120.679 120.400 0.062 0.000 2.345 153 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 153 D C -0.305 176.038 176.300 0.072 0.000 1.108 153 D CA 0.006 54.048 54.000 0.069 0.000 0.894 153 D CB 1.603 42.441 40.800 0.063 0.000 1.203 153 D HN 0.220 nan 8.370 nan 0.000 0.430 154 V N 3.113 123.082 119.914 0.092 0.000 2.293 154 V HA 0.137 4.257 4.120 -0.000 0.000 0.275 154 V C 0.285 176.456 176.094 0.127 0.000 1.021 154 V CA -0.725 61.641 62.300 0.110 0.000 0.815 154 V CB 1.510 33.414 31.823 0.135 0.000 1.025 154 V HN 0.242 nan 8.190 nan 0.000 0.448 155 V N 5.787 125.756 119.914 0.093 0.000 2.546 155 V HA 0.335 4.455 4.120 -0.000 0.000 0.284 155 V C 0.118 176.253 176.094 0.069 0.000 1.050 155 V CA -0.278 62.067 62.300 0.074 0.000 0.981 155 V CB 1.956 33.810 31.823 0.052 0.000 0.990 155 V HN 0.560 nan 8.190 nan 0.000 0.474 156 V N 7.736 127.677 119.914 0.045 0.000 2.313 156 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 156 V C -2.266 173.829 176.094 0.003 0.000 1.017 156 V CA -1.921 60.387 62.300 0.014 0.000 0.823 156 V CB 1.523 33.322 31.823 -0.040 0.000 1.010 156 V HN 0.787 nan 8.190 nan 0.000 0.443 157 P HA 0.008 nan 4.420 nan 0.000 0.265 157 P C 0.212 177.506 177.300 -0.010 0.000 1.187 157 P CA 0.394 63.493 63.100 -0.000 0.000 0.766 157 P CB 0.336 32.034 31.700 -0.003 0.000 0.820 158 T N 2.205 116.756 114.554 -0.005 0.000 2.901 158 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 158 T C 0.710 175.397 174.700 -0.021 0.000 1.012 158 T CA -0.213 61.884 62.100 -0.004 0.000 1.135 158 T CB -0.240 68.637 68.868 0.016 0.000 0.936 158 T HN 0.427 nan 8.240 nan 0.000 0.539 159 G N 2.641 111.425 108.800 -0.026 0.000 2.543 159 G HA2 0.601 4.561 3.960 -0.000 0.000 0.290 159 G HA3 0.601 4.561 3.960 -0.000 0.000 0.290 159 G C 0.362 175.222 174.900 -0.065 0.000 1.310 159 G CA -0.449 44.619 45.100 -0.055 0.000 1.025 159 G HN 1.017 nan 8.290 nan 0.000 0.502 160 G N -2.006 106.718 108.800 -0.128 0.000 2.504 160 G HA2 0.429 4.389 3.960 -0.000 0.000 0.288 160 G HA3 0.429 4.389 3.960 -0.000 0.000 0.288 160 G C 0.078 174.971 174.900 -0.012 0.000 1.182 160 G CA -0.318 44.692 45.100 -0.149 0.000 0.894 160 G HN 0.788 nan 8.290 nan 0.000 0.521 161 c N -0.633 118.040 118.600 0.122 0.000 2.396 161 c HA 0.491 5.061 4.570 -0.000 0.000 0.359 161 c C 0.360 174.256 174.090 -0.323 0.000 1.307 161 c CA -0.338 55.910 56.329 -0.136 0.000 2.392 161 c CB 1.137 43.544 42.510 -0.171 0.000 2.245 161 c HN 0.758 nan 8.230 nan 0.000 0.615 162 D N -0.345 119.670 120.400 -0.641 0.000 2.308 162 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 162 D C -0.855 175.080 176.300 -0.608 0.000 1.059 162 D CA -0.189 53.425 54.000 -0.644 0.000 0.830 162 D CB 1.207 41.522 40.800 -0.808 0.000 1.161 162 D HN 0.247 nan 8.370 nan 0.000 0.494 163 V N 3.821 123.478 119.914 -0.427 0.000 2.218 163 V HA 0.186 4.306 4.120 -0.000 0.000 0.261 163 V C -0.004 175.984 176.094 -0.175 0.000 1.142 163 V CA -0.616 61.452 62.300 -0.387 0.000 0.965 163 V CB 0.279 31.814 31.823 -0.480 0.000 1.190 163 V HN 0.596 nan 8.190 nan 0.000 0.478 164 S N 4.087 119.734 115.700 -0.088 0.000 2.506 164 S HA 0.490 4.960 4.470 -0.000 0.000 0.291 164 S C 0.441 175.035 174.600 -0.009 0.000 1.230 164 S CA -0.043 58.165 58.200 0.014 0.000 1.107 164 S CB 0.431 63.702 63.200 0.119 0.000 0.942 164 S HN 0.908 nan 8.310 nan 0.000 0.502 165 A N 3.955 126.768 122.820 -0.013 0.000 2.374 165 A HA 0.552 4.872 4.320 -0.000 0.000 0.305 165 A C 0.840 178.419 177.584 -0.008 0.000 1.053 165 A CA -0.990 51.040 52.037 -0.012 0.000 0.726 165 A CB 1.046 20.037 19.000 -0.016 0.000 1.229 165 A HN 0.752 nan 8.150 nan 0.000 0.431 166 R N 0.547 121.042 120.500 -0.008 0.000 2.096 166 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 166 R C 0.351 176.646 176.300 -0.007 0.000 1.134 166 R CA 2.034 58.130 56.100 -0.007 0.000 0.917 166 R CB 0.011 30.306 30.300 -0.007 0.000 0.832 166 R HN 0.880 nan 8.270 nan 0.000 0.430 167 D N -3.011 117.384 120.400 -0.009 0.000 3.928 167 D HA -0.102 4.538 4.640 -0.000 0.000 0.371 167 D C -1.571 174.723 176.300 -0.011 0.000 1.603 167 D CA -0.333 53.662 54.000 -0.009 0.000 0.908 167 D CB 0.323 41.120 40.800 -0.005 0.000 1.483 167 D HN -0.124 nan 8.370 nan 0.000 0.564 168 V N 2.210 122.119 119.914 -0.008 0.000 2.356 168 V HA 0.279 4.399 4.120 -0.000 0.000 0.244 168 V C -0.149 175.941 176.094 -0.007 0.000 1.120 168 V CA 0.695 62.991 62.300 -0.007 0.000 1.181 168 V CB -0.876 30.947 31.823 -0.000 0.000 1.244 168 V HN 0.465 nan 8.190 nan 0.000 0.487 169 T N 6.389 120.934 114.554 -0.015 0.000 2.871 169 T HA 0.092 4.442 4.350 -0.000 0.000 0.296 169 T C 0.253 174.946 174.700 -0.012 0.000 0.998 169 T CA 0.011 62.101 62.100 -0.017 0.000 1.162 169 T CB 0.719 69.569 68.868 -0.031 0.000 0.947 169 T HN 0.534 nan 8.240 nan 0.000 0.536 170 V N 4.984 124.897 119.914 -0.002 0.000 2.352 170 V HA 0.083 4.203 4.120 -0.000 0.000 0.253 170 V C 1.504 177.602 176.094 0.006 0.000 1.083 170 V CA -0.163 62.145 62.300 0.013 0.000 0.993 170 V CB 0.439 32.276 31.823 0.023 0.000 1.111 170 V HN 1.050 nan 8.190 nan 0.000 0.490 171 T N 5.350 119.899 114.554 -0.008 0.000 3.667 171 T HA 0.089 4.439 4.350 -0.000 0.000 0.240 171 T C 1.376 176.106 174.700 0.049 0.000 0.919 171 T CA 0.248 62.318 62.100 -0.051 0.000 0.928 171 T CB -0.714 68.064 68.868 -0.150 0.000 1.151 171 T HN 0.605 nan 8.240 nan 0.000 0.644 172 L N 1.921 123.189 121.223 0.075 0.000 2.201 172 L HA 0.153 4.493 4.340 -0.000 0.000 0.212 172 L C -1.087 175.876 176.870 0.155 0.000 1.105 172 L CA 0.196 55.108 54.840 0.120 0.000 0.775 172 L CB -0.642 41.465 42.059 0.080 0.000 0.913 172 L HN 0.298 nan 8.230 nan 0.000 0.440 173 P HA -0.107 nan 4.420 nan 0.000 0.225 173 P C -0.736 176.702 177.300 0.229 0.000 1.054 173 P CA 0.233 63.418 63.100 0.141 0.000 1.244 173 P CB -0.864 30.899 31.700 0.105 0.000 1.310 174 D N 1.997 122.477 120.400 0.133 0.000 3.041 174 D HA -0.245 4.395 4.640 -0.000 0.000 0.207 174 D C 1.349 177.612 176.300 -0.062 0.000 1.077 174 D CA 0.605 54.645 54.000 0.067 0.000 0.782 174 D CB -0.090 40.737 40.800 0.045 0.000 1.169 174 D HN 0.373 nan 8.370 nan 0.000 0.517 175 Y N 4.098 124.155 120.300 -0.405 0.000 2.725 175 Y HA -0.375 4.175 4.550 -0.000 0.000 0.225 175 Y C -1.133 174.400 175.900 -0.611 0.000 1.436 175 Y CA 2.789 60.397 58.100 -0.821 0.000 0.920 175 Y CB -1.626 36.574 38.460 -0.433 0.000 0.673 175 Y HN 0.557 nan 8.280 nan 0.000 0.564 176 P HA 0.125 nan 4.420 nan 0.000 0.230 176 P C 0.885 178.096 177.300 -0.149 0.000 1.168 176 P CA 1.248 63.971 63.100 -0.628 0.000 0.793 176 P CB -0.344 31.170 31.700 -0.310 0.000 0.851 177 G N 0.961 109.771 108.800 0.017 0.000 2.630 177 G HA2 0.289 4.249 3.960 -0.000 0.000 0.236 177 G HA3 0.289 4.249 3.960 -0.000 0.000 0.236 177 G C -0.295 174.683 174.900 0.130 0.000 1.248 177 G CA 0.174 45.337 45.100 0.104 0.000 0.844 177 G HN 0.365 nan 8.290 nan 0.000 0.588 178 S N -0.859 114.860 115.700 0.031 0.000 2.575 178 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 178 S C -0.518 174.064 174.600 -0.030 0.000 1.139 178 S CA -0.191 57.990 58.200 -0.031 0.000 0.954 178 S CB 1.569 64.753 63.200 -0.026 0.000 1.054 178 S HN 1.731 nan 8.310 nan 0.000 0.483 179 V N -0.494 119.388 119.914 -0.053 0.000 3.019 179 V HA 0.915 5.035 4.120 -0.000 0.000 0.317 179 V C -2.883 173.190 176.094 -0.036 0.000 1.094 179 V CA -2.745 59.534 62.300 -0.035 0.000 1.000 179 V CB 1.658 33.460 31.823 -0.034 0.000 1.060 179 V HN 0.831 nan 8.190 nan 0.000 0.443 180 P HA 0.521 nan 4.420 nan 0.000 0.284 180 P C -0.932 176.352 177.300 -0.026 0.000 1.258 180 P CA -0.420 62.667 63.100 -0.021 0.000 0.824 180 P CB 1.525 33.217 31.700 -0.013 0.000 1.038 181 I N 3.368 123.922 120.570 -0.028 0.000 2.359 181 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 181 I C -2.251 173.850 176.117 -0.027 0.000 1.018 181 I CA -2.658 58.623 61.300 -0.032 0.000 1.173 181 I CB 1.494 39.468 38.000 -0.042 0.000 1.326 181 I HN 0.050 nan 8.210 nan 0.000 0.462 182 P HA 0.255 nan 4.420 nan 0.000 0.270 182 P C -0.856 176.433 177.300 -0.019 0.000 1.242 182 P CA 0.069 63.158 63.100 -0.017 0.000 0.768 182 P CB 0.460 32.152 31.700 -0.013 0.000 0.820 183 L N 3.384 124.595 121.223 -0.020 0.000 2.737 183 L HA 0.383 4.723 4.340 -0.000 0.000 0.261 183 L C -0.743 176.118 176.870 -0.016 0.000 0.949 183 L CA -0.075 54.753 54.840 -0.019 0.000 0.952 183 L CB 1.603 43.644 42.059 -0.029 0.000 1.337 183 L HN 0.386 nan 8.230 nan 0.000 0.430 184 T N 0.930 115.478 114.554 -0.011 0.000 2.907 184 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 184 T C -0.563 174.112 174.700 -0.041 0.000 1.066 184 T CA -0.690 61.408 62.100 -0.002 0.000 1.012 184 T CB 2.205 71.090 68.868 0.028 0.000 1.184 184 T HN 0.526 nan 8.240 nan 0.000 0.522 185 V N -0.633 119.254 119.914 -0.044 0.000 2.808 185 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 185 V C -1.488 174.584 176.094 -0.037 0.000 1.099 185 V CA -1.443 60.755 62.300 -0.170 0.000 0.920 185 V CB 0.951 32.575 31.823 -0.332 0.000 1.014 185 V HN 1.233 nan 8.190 nan 0.000 0.425 186 Y N 0.881 121.114 120.300 -0.112 0.000 2.545 186 Y HA 0.941 5.491 4.550 -0.000 0.000 0.348 186 Y C -0.632 175.230 175.900 -0.063 0.000 1.002 186 Y CA -1.334 56.724 58.100 -0.071 0.000 1.039 186 Y CB 1.621 40.048 38.460 -0.055 0.000 1.271 186 Y HN 0.771 nan 8.280 nan 0.000 0.467 187 c N 1.989 120.624 118.600 0.060 0.000 2.441 187 c HA 0.705 5.275 4.570 -0.000 0.000 0.318 187 c C 1.462 175.612 174.090 0.099 0.000 1.222 187 c CA -0.121 56.214 56.329 0.010 0.000 1.474 187 c CB 0.948 43.462 42.510 0.005 0.000 2.125 187 c HN 1.154 nan 8.230 nan 0.000 0.479 188 A N 2.088 124.960 122.820 0.086 0.000 1.978 188 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 188 A C 0.828 178.439 177.584 0.045 0.000 1.170 188 A CA 1.693 53.777 52.037 0.079 0.000 0.636 188 A CB -0.067 18.962 19.000 0.049 0.000 0.810 188 A HN 0.776 nan 8.150 nan 0.000 0.448 189 K N 0.379 120.802 120.400 0.038 0.000 2.463 189 K HA 0.328 4.648 4.320 -0.000 0.000 0.255 189 K C -0.462 176.160 176.600 0.036 0.000 0.942 189 K CA -0.273 56.032 56.287 0.030 0.000 0.814 189 K CB 1.575 34.089 32.500 0.024 0.000 1.122 189 K HN 0.201 nan 8.250 nan 0.000 0.425 190 S N 3.372 119.092 115.700 0.033 0.000 2.558 190 S HA 0.017 4.487 4.470 -0.000 0.000 0.291 190 S C -0.194 174.426 174.600 0.032 0.000 1.306 190 S CA 0.477 58.695 58.200 0.031 0.000 1.056 190 S CB 0.176 63.392 63.200 0.027 0.000 0.836 190 S HN 0.572 nan 8.310 nan 0.000 0.504 191 Q N 2.360 122.177 119.800 0.028 0.000 2.647 191 Q HA 0.370 4.710 4.340 -0.000 0.000 0.283 191 Q C -1.822 174.185 176.000 0.012 0.000 0.943 191 Q CA -1.181 54.641 55.803 0.032 0.000 0.813 191 Q CB 0.414 29.187 28.738 0.058 0.000 1.477 191 Q HN 0.593 nan 8.270 nan 0.000 0.393 192 N N 1.371 120.079 118.700 0.014 0.000 2.470 192 N HA 0.421 5.161 4.740 -0.000 0.000 0.268 192 N C -0.835 174.656 175.510 -0.032 0.000 1.136 192 N CA 0.120 53.171 53.050 0.003 0.000 0.961 192 N CB 0.786 39.282 38.487 0.016 0.000 1.067 192 N HN 0.447 nan 8.380 nan 0.000 0.468 193 L N 0.498 121.700 121.223 -0.035 0.000 2.323 193 L HA 0.786 5.126 4.340 -0.000 0.000 0.265 193 L C 0.706 177.585 176.870 0.016 0.000 1.012 193 L CA -0.955 53.844 54.840 -0.068 0.000 0.820 193 L CB 2.252 44.275 42.059 -0.060 0.000 1.334 193 L HN 0.520 nan 8.230 nan 0.000 0.427 194 G N 0.276 109.088 108.800 0.020 0.000 2.690 194 G HA2 0.641 4.601 3.960 -0.000 0.000 0.293 194 G HA3 0.641 4.601 3.960 -0.000 0.000 0.293 194 G C -2.202 172.706 174.900 0.014 0.000 1.399 194 G CA -0.322 44.799 45.100 0.035 0.000 0.890 194 G HN 0.531 nan 8.290 nan 0.000 0.485 195 Y N -0.720 119.446 120.300 -0.224 0.000 2.625 195 Y HA 0.854 5.404 4.550 -0.000 0.000 0.338 195 Y C -1.504 174.272 175.900 -0.206 0.000 1.123 195 Y CA -2.303 55.535 58.100 -0.438 0.000 1.046 195 Y CB 1.636 39.572 38.460 -0.874 0.000 1.299 195 Y HN 1.126 nan 8.280 nan 0.000 0.464 196 Y N 0.409 120.579 120.300 -0.217 0.000 2.581 196 Y HA 0.761 5.311 4.550 -0.000 0.000 0.337 196 Y C -2.079 173.798 175.900 -0.040 0.000 1.108 196 Y CA -2.324 55.655 58.100 -0.203 0.000 1.033 196 Y CB 0.919 39.297 38.460 -0.138 0.000 1.318 196 Y HN 0.807 nan 8.280 nan 0.000 0.459 197 L N 3.216 124.606 121.223 0.278 0.000 2.399 197 L HA 0.832 5.172 4.340 -0.000 0.000 0.265 197 L C -0.057 177.035 176.870 0.371 0.000 1.089 197 L CA -0.794 54.185 54.840 0.233 0.000 0.802 197 L CB 1.819 44.002 42.059 0.208 0.000 1.180 197 L HN 0.934 nan 8.230 nan 0.000 0.454 198 S N 0.043 115.907 115.700 0.274 0.000 2.533 198 S HA 0.925 5.395 4.470 -0.000 0.000 0.271 198 S C -0.651 174.134 174.600 0.309 0.000 1.143 198 S CA -0.199 58.187 58.200 0.310 0.000 0.891 198 S CB 2.147 65.516 63.200 0.283 0.000 1.105 198 S HN 1.175 nan 8.310 nan 0.000 0.468 199 G N 0.780 109.815 108.800 0.392 0.000 2.336 199 G HA2 0.396 4.356 3.960 -0.000 0.000 0.300 199 G HA3 0.396 4.356 3.960 -0.000 0.000 0.300 199 G C -0.951 174.139 174.900 0.316 0.000 1.375 199 G CA -0.585 44.740 45.100 0.374 0.000 0.885 199 G HN 0.905 nan 8.290 nan 0.000 0.599 200 T N 1.600 116.290 114.554 0.227 0.000 2.853 200 T HA 0.505 4.855 4.350 -0.000 0.000 0.298 200 T C 0.457 175.169 174.700 0.019 0.000 0.978 200 T CA 0.680 62.842 62.100 0.104 0.000 1.152 200 T CB 0.911 69.833 68.868 0.091 0.000 0.914 200 T HN 0.588 nan 8.240 nan 0.000 0.539 201 T N 1.792 116.285 114.554 -0.102 0.000 2.940 201 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 201 T C 0.796 175.423 174.700 -0.122 0.000 1.033 201 T CA -0.514 61.446 62.100 -0.233 0.000 1.033 201 T CB 1.390 70.069 68.868 -0.314 0.000 1.079 201 T HN 0.597 nan 8.240 nan 0.000 0.496 202 A N 1.809 124.557 122.820 -0.121 0.000 2.508 202 A HA 0.365 4.685 4.320 -0.000 0.000 0.257 202 A C 0.092 177.642 177.584 -0.057 0.000 1.226 202 A CA -0.352 51.650 52.037 -0.059 0.000 0.947 202 A CB 0.111 19.097 19.000 -0.023 0.000 1.079 202 A HN 0.796 nan 8.150 nan 0.000 0.531 203 D N -2.479 117.872 120.400 -0.082 0.000 2.552 203 D HA 0.499 5.139 4.640 -0.000 0.000 0.239 203 D C 0.696 176.956 176.300 -0.066 0.000 1.139 203 D CA 0.065 54.028 54.000 -0.062 0.000 0.914 203 D CB 1.396 42.161 40.800 -0.058 0.000 1.461 203 D HN -0.072 nan 8.370 nan 0.000 0.462 204 A N 0.507 123.298 122.820 -0.048 0.000 2.019 204 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 204 A C 1.870 179.423 177.584 -0.051 0.000 1.164 204 A CA 1.744 53.754 52.037 -0.044 0.000 0.644 204 A CB -1.003 17.977 19.000 -0.032 0.000 0.805 204 A HN 0.684 nan 8.150 nan 0.000 0.449 205 G N -1.031 107.737 108.800 -0.054 0.000 2.920 205 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.208 205 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.208 205 G C 0.580 175.432 174.900 -0.080 0.000 1.159 205 G CA 0.482 45.549 45.100 -0.055 0.000 0.784 205 G HN 0.723 nan 8.290 nan 0.000 0.535 206 N N -0.084 118.552 118.700 -0.106 0.000 2.710 206 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 206 N C 0.950 176.322 175.510 -0.230 0.000 1.059 206 N CA 0.695 53.649 53.050 -0.161 0.000 0.720 206 N CB -0.860 37.554 38.487 -0.122 0.000 0.983 206 N HN 0.497 nan 8.380 nan 0.000 0.544 207 S N -0.922 114.648 115.700 -0.217 0.000 2.900 207 S HA 0.361 4.831 4.470 -0.000 0.000 0.253 207 S C 0.048 174.520 174.600 -0.214 0.000 1.029 207 S CA -0.540 57.533 58.200 -0.210 0.000 1.096 207 S CB 0.287 63.451 63.200 -0.061 0.000 1.067 207 S HN 0.290 nan 8.310 nan 0.000 0.610 208 I N 2.578 122.986 120.570 -0.271 0.000 2.390 208 I HA 0.442 4.612 4.170 -0.000 0.000 0.283 208 I C -1.074 174.912 176.117 -0.219 0.000 1.016 208 I CA -0.836 60.388 61.300 -0.128 0.000 1.151 208 I CB 0.932 38.909 38.000 -0.038 0.000 1.293 208 I HN 0.094 nan 8.210 nan 0.000 0.458 209 F N 4.162 124.129 119.950 0.027 0.000 2.506 209 F HA 0.120 4.647 4.527 -0.000 0.000 0.371 209 F C 1.505 177.326 175.800 0.035 0.000 1.078 209 F CA 0.095 58.112 58.000 0.028 0.000 1.195 209 F CB 0.342 39.356 39.000 0.023 0.000 1.099 209 F HN 0.376 nan 8.300 nan 0.000 0.548 210 T N 3.437 118.067 114.554 0.127 0.000 2.903 210 T HA -0.216 4.134 4.350 -0.000 0.000 0.299 210 T C 0.423 175.195 174.700 0.121 0.000 1.041 210 T CA 0.185 62.344 62.100 0.098 0.000 1.138 210 T CB -0.161 68.750 68.868 0.073 0.000 1.040 210 T HN 0.622 nan 8.240 nan 0.000 0.524 211 N N 2.105 120.863 118.700 0.097 0.000 2.420 211 N HA 0.079 4.819 4.740 -0.000 0.000 0.262 211 N C -0.786 174.771 175.510 0.078 0.000 1.144 211 N CA -0.220 52.888 53.050 0.095 0.000 0.952 211 N CB 0.399 38.938 38.487 0.085 0.000 1.081 211 N HN 0.393 nan 8.380 nan 0.000 0.480 212 T N 2.589 117.191 114.554 0.080 0.000 2.821 212 T HA 0.648 4.998 4.350 -0.000 0.000 0.307 212 T C -0.824 173.916 174.700 0.067 0.000 1.034 212 T CA -0.396 61.745 62.100 0.068 0.000 0.953 212 T CB 0.928 69.837 68.868 0.068 0.000 0.968 212 T HN 0.698 nan 8.240 nan 0.000 0.462 213 A N 1.979 124.837 122.820 0.064 0.000 2.569 213 A HA 0.705 5.025 4.320 -0.000 0.000 0.292 213 A C 0.599 178.228 177.584 0.075 0.000 1.032 213 A CA -0.510 51.572 52.037 0.074 0.000 0.669 213 A CB 0.805 19.855 19.000 0.082 0.000 1.290 213 A HN 0.498 nan 8.150 nan 0.000 0.422 214 S N 0.211 115.971 115.700 0.100 0.000 2.433 214 S HA 0.231 4.701 4.470 -0.000 0.000 0.216 214 S C 0.808 175.506 174.600 0.163 0.000 1.031 214 S CA 0.374 58.639 58.200 0.108 0.000 0.931 214 S CB -0.462 62.797 63.200 0.099 0.000 0.875 214 S HN 1.136 nan 8.310 nan 0.000 0.553 215 F N 3.885 123.848 119.950 0.020 0.000 2.292 215 F HA -0.006 4.521 4.527 -0.000 0.000 0.369 215 F C 0.600 176.411 175.800 0.018 0.000 1.045 215 F CA 0.416 58.428 58.000 0.018 0.000 0.937 215 F CB -0.337 38.675 39.000 0.020 0.000 0.852 215 F HN 0.286 nan 8.300 nan 0.000 0.521 216 S N 6.213 121.906 115.700 -0.012 0.000 3.509 216 S HA -0.154 4.316 4.470 -0.000 0.000 0.314 216 S C -2.198 172.277 174.600 -0.209 0.000 0.844 216 S CA -0.339 57.751 58.200 -0.182 0.000 1.361 216 S CB -0.522 62.466 63.200 -0.353 0.000 1.359 216 S HN 0.633 nan 8.310 nan 0.000 0.501 217 P HA 0.165 nan 4.420 nan 0.000 0.257 217 P C 0.077 177.331 177.300 -0.078 0.000 1.227 217 P CA 0.257 63.322 63.100 -0.058 0.000 0.981 217 P CB -0.079 31.613 31.700 -0.014 0.000 1.044 218 A N 4.275 127.037 122.820 -0.097 0.000 2.701 218 A HA -0.086 4.234 4.320 -0.000 0.000 0.290 218 A C 0.871 178.416 177.584 -0.064 0.000 1.534 218 A CA 0.130 52.107 52.037 -0.100 0.000 1.137 218 A CB -0.878 18.067 19.000 -0.092 0.000 1.032 218 A HN 0.621 nan 8.150 nan 0.000 0.580 219 Q N 1.418 121.178 119.800 -0.067 0.000 2.454 219 Q HA 0.367 4.707 4.340 -0.000 0.000 0.247 219 Q C 1.250 177.216 176.000 -0.056 0.000 1.028 219 Q CA 1.008 56.783 55.803 -0.046 0.000 0.910 219 Q CB 0.299 29.011 28.738 -0.044 0.000 1.276 219 Q HN 1.520 nan 8.270 nan 0.000 0.489 220 G N 1.122 109.905 108.800 -0.028 0.000 2.195 220 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 220 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 220 G C 0.152 175.057 174.900 0.008 0.000 0.984 220 G CA 0.266 45.349 45.100 -0.027 0.000 0.633 220 G HN 0.504 nan 8.290 nan 0.000 0.525 221 V N -0.040 119.900 119.914 0.043 0.000 6.828 221 V HA 0.962 5.082 4.120 -0.000 0.000 0.202 221 V C 1.467 177.658 176.094 0.163 0.000 1.630 221 V CA 0.752 63.137 62.300 0.142 0.000 0.797 221 V CB 0.197 32.147 31.823 0.211 0.000 1.738 221 V HN 2.105 nan 8.190 nan 0.000 0.341 222 G N -0.909 108.028 108.800 0.229 0.000 2.528 222 G HA2 0.154 4.114 3.960 -0.000 0.000 0.681 222 G HA3 0.154 4.114 3.960 -0.000 0.000 0.681 222 G C -1.406 173.621 174.900 0.212 0.000 1.340 222 G CA -0.460 44.754 45.100 0.191 0.000 0.855 222 G HN 0.596 nan 8.290 nan 0.000 0.649 223 V N 1.887 121.904 119.914 0.171 0.000 2.465 223 V HA 0.676 4.796 4.120 -0.000 0.000 0.279 223 V C 0.585 176.788 176.094 0.183 0.000 1.045 223 V CA -0.137 62.225 62.300 0.104 0.000 0.938 223 V CB 1.545 33.394 31.823 0.043 0.000 0.986 223 V HN 0.900 nan 8.190 nan 0.000 0.467 224 Q N 4.025 123.893 119.800 0.114 0.000 2.356 224 Q HA 0.611 4.951 4.340 -0.000 0.000 0.270 224 Q C -1.696 174.363 176.000 0.099 0.000 1.058 224 Q CA -0.695 55.202 55.803 0.156 0.000 0.802 224 Q CB 2.055 30.852 28.738 0.099 0.000 1.303 224 Q HN 0.685 nan 8.270 nan 0.000 0.444 225 L N 1.962 123.268 121.223 0.139 0.000 2.322 225 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 225 L C 0.038 176.952 176.870 0.073 0.000 1.036 225 L CA -0.552 54.331 54.840 0.073 0.000 0.807 225 L CB 1.951 44.044 42.059 0.057 0.000 1.226 225 L HN 0.600 nan 8.230 nan 0.000 0.433 226 T N 1.944 116.525 114.554 0.045 0.000 2.900 226 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 226 T C -0.986 173.741 174.700 0.045 0.000 1.044 226 T CA -0.754 61.373 62.100 0.044 0.000 0.995 226 T CB 1.297 70.182 68.868 0.028 0.000 1.072 226 T HN 0.726 nan 8.240 nan 0.000 0.473 227 R N 2.892 123.424 120.500 0.053 0.000 2.358 227 R HA 0.467 4.807 4.340 -0.000 0.000 0.309 227 R C -0.299 176.025 176.300 0.040 0.000 1.026 227 R CA -0.631 55.504 56.100 0.058 0.000 0.909 227 R CB -0.436 29.925 30.300 0.102 0.000 1.153 227 R HN 0.879 nan 8.270 nan 0.000 0.515 228 N N 2.026 120.743 118.700 0.028 0.000 2.714 228 N HA -0.255 4.485 4.740 -0.000 0.000 0.253 228 N C 0.570 176.092 175.510 0.019 0.000 1.024 228 N CA 0.729 53.791 53.050 0.021 0.000 0.726 228 N CB -0.605 37.896 38.487 0.022 0.000 0.908 228 N HN 1.127 nan 8.380 nan 0.000 0.542 229 G N -1.588 107.223 108.800 0.018 0.000 2.268 229 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.240 229 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.240 229 G C 0.265 175.176 174.900 0.018 0.000 1.010 229 G CA 0.604 45.714 45.100 0.016 0.000 0.618 229 G HN 0.413 nan 8.290 nan 0.000 0.516 230 T N 2.019 116.586 114.554 0.022 0.000 2.817 230 T HA 0.572 4.922 4.350 -0.000 0.000 0.293 230 T C 0.854 175.571 174.700 0.028 0.000 0.964 230 T CA -0.172 61.941 62.100 0.021 0.000 1.085 230 T CB 1.239 70.119 68.868 0.020 0.000 0.921 230 T HN 0.333 nan 8.240 nan 0.000 0.502 231 I N 3.481 124.066 120.570 0.024 0.000 2.575 231 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 231 I C 0.159 176.298 176.117 0.036 0.000 1.085 231 I CA -0.171 61.150 61.300 0.034 0.000 1.403 231 I CB 0.699 38.714 38.000 0.025 0.000 1.409 231 I HN 0.479 nan 8.210 nan 0.000 0.557 232 I N 8.232 128.840 120.570 0.064 0.000 2.388 232 I HA 0.268 4.438 4.170 -0.000 0.000 0.281 232 I C -2.150 174.027 176.117 0.100 0.000 1.046 232 I CA -1.821 59.519 61.300 0.067 0.000 1.187 232 I CB 0.806 38.864 38.000 0.096 0.000 1.351 232 I HN 0.285 nan 8.210 nan 0.000 0.472 233 P HA 0.197 nan 4.420 nan 0.000 0.277 233 P C -0.249 177.093 177.300 0.071 0.000 1.240 233 P CA -0.386 62.729 63.100 0.026 0.000 0.798 233 P CB 1.032 32.717 31.700 -0.024 0.000 0.979 234 A N 2.387 125.252 122.820 0.076 0.000 2.531 234 A HA 0.025 4.345 4.320 -0.000 0.000 0.236 234 A C 0.610 178.220 177.584 0.042 0.000 1.062 234 A CA 0.309 52.448 52.037 0.171 0.000 0.760 234 A CB -1.470 17.605 19.000 0.125 0.000 0.995 234 A HN 0.740 nan 8.150 nan 0.000 0.501 235 N N -0.650 118.071 118.700 0.035 0.000 2.758 235 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 235 N C -0.658 174.756 175.510 -0.160 0.000 1.076 235 N CA 1.177 54.108 53.050 -0.198 0.000 0.696 235 N CB -1.288 37.062 38.487 -0.227 0.000 0.979 235 N HN 0.846 nan 8.380 nan 0.000 0.550 236 N N 0.097 118.754 118.700 -0.071 0.000 2.569 236 N HA 0.240 4.980 4.740 -0.000 0.000 0.254 236 N C -1.229 174.223 175.510 -0.097 0.000 1.004 236 N CA -0.429 52.572 53.050 -0.082 0.000 0.904 236 N CB 0.979 39.428 38.487 -0.064 0.000 1.165 236 N HN 0.082 nan 8.380 nan 0.000 0.513 237 T N 2.211 116.716 114.554 -0.083 0.000 2.817 237 T HA 0.118 4.468 4.350 -0.000 0.000 0.295 237 T C 0.129 174.708 174.700 -0.201 0.000 0.958 237 T CA -0.152 61.892 62.100 -0.094 0.000 1.157 237 T CB 0.416 69.279 68.868 -0.008 0.000 0.898 237 T HN 0.196 nan 8.240 nan 0.000 0.536 238 V N 3.995 123.653 119.914 -0.428 0.000 2.370 238 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 238 V C 0.572 176.547 176.094 -0.199 0.000 1.029 238 V CA -0.630 61.430 62.300 -0.400 0.000 0.870 238 V CB 1.604 32.981 31.823 -0.743 0.000 0.984 238 V HN 0.950 nan 8.190 nan 0.000 0.451 239 S N 5.050 120.711 115.700 -0.066 0.000 2.448 239 S HA 0.353 4.823 4.470 -0.000 0.000 0.279 239 S C 0.881 175.515 174.600 0.057 0.000 1.195 239 S CA -0.534 57.668 58.200 0.003 0.000 1.051 239 S CB 0.331 63.531 63.200 -0.000 0.000 0.948 239 S HN 0.642 nan 8.310 nan 0.000 0.493 240 L N 5.119 126.400 121.223 0.096 0.000 2.492 240 L HA 0.256 4.596 4.340 -0.000 0.000 0.223 240 L C 1.675 178.581 176.870 0.061 0.000 1.132 240 L CA 0.550 55.454 54.840 0.107 0.000 0.850 240 L CB -1.011 41.131 42.059 0.138 0.000 0.966 240 L HN 1.049 nan 8.230 nan 0.000 0.454 241 G N 0.221 109.047 108.800 0.043 0.000 2.512 241 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 241 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 241 G C -0.101 174.814 174.900 0.025 0.000 1.199 241 G CA -0.271 44.847 45.100 0.030 0.000 0.941 241 G HN 0.450 nan 8.290 nan 0.000 0.569 242 A N -0.735 122.098 122.820 0.023 0.000 2.289 242 A HA 0.694 5.014 4.320 -0.000 0.000 0.298 242 A C 0.031 177.627 177.584 0.021 0.000 1.208 242 A CA 0.253 52.302 52.037 0.020 0.000 0.845 242 A CB 1.176 20.189 19.000 0.020 0.000 1.125 242 A HN 1.778 nan 8.150 nan 0.000 0.517 243 V N 2.896 122.819 119.914 0.015 0.000 2.448 243 V HA 0.714 4.834 4.120 -0.000 0.000 0.295 243 V C 0.845 176.954 176.094 0.024 0.000 1.025 243 V CA 0.314 62.623 62.300 0.017 0.000 0.859 243 V CB 1.301 33.123 31.823 -0.002 0.000 0.988 243 V HN 1.183 nan 8.190 nan 0.000 0.431 244 G N 2.163 110.985 108.800 0.038 0.000 3.234 244 G HA2 0.378 4.338 3.960 -0.000 0.000 0.159 244 G HA3 0.378 4.338 3.960 -0.000 0.000 0.159 244 G C 1.075 176.023 174.900 0.081 0.000 1.175 244 G CA 0.559 45.688 45.100 0.048 0.000 0.900 244 G HN 0.650 nan 8.290 nan 0.000 0.621 245 T N -1.081 113.510 114.554 0.063 0.000 2.915 245 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 245 T C 1.089 175.806 174.700 0.028 0.000 1.071 245 T CA 1.148 63.284 62.100 0.060 0.000 1.132 245 T CB -0.199 68.680 68.868 0.019 0.000 0.878 245 T HN 0.210 nan 8.240 nan 0.000 0.479 246 S N 2.021 117.737 115.700 0.026 0.000 2.452 246 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 246 S C 0.432 175.059 174.600 0.044 0.000 1.171 246 S CA -0.852 57.351 58.200 0.006 0.000 1.064 246 S CB 0.992 64.194 63.200 0.002 0.000 0.967 246 S HN 0.739 nan 8.310 nan 0.000 0.484 247 A N 3.333 126.178 122.820 0.041 0.000 2.555 247 A HA 0.382 4.702 4.320 -0.000 0.000 0.233 247 A C -0.065 177.548 177.584 0.048 0.000 1.060 247 A CA -0.153 51.936 52.037 0.087 0.000 0.759 247 A CB 0.063 19.106 19.000 0.073 0.000 0.995 247 A HN 0.662 nan 8.150 nan 0.000 0.506 248 V N 2.267 122.208 119.914 0.045 0.000 2.444 248 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 248 V C 0.485 176.590 176.094 0.019 0.000 1.022 248 V CA -0.420 61.897 62.300 0.029 0.000 0.850 248 V CB 1.665 33.506 31.823 0.031 0.000 0.992 248 V HN 0.981 nan 8.190 nan 0.000 0.426 249 S N 4.192 119.900 115.700 0.013 0.000 2.523 249 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 249 S C 1.039 175.637 174.600 -0.003 0.000 1.281 249 S CA -0.598 57.603 58.200 0.002 0.000 1.050 249 S CB 0.570 63.772 63.200 0.002 0.000 0.937 249 S HN 0.620 nan 8.310 nan 0.000 0.492 250 L N 4.284 125.487 121.223 -0.032 0.000 2.465 250 L HA 0.169 4.509 4.340 -0.000 0.000 0.224 250 L C 1.727 178.591 176.870 -0.009 0.000 1.145 250 L CA 0.462 55.266 54.840 -0.060 0.000 0.834 250 L CB -1.079 40.844 42.059 -0.226 0.000 0.944 250 L HN 1.004 nan 8.230 nan 0.000 0.451 251 G N 1.558 110.354 108.800 -0.008 0.000 2.333 251 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.296 251 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.296 251 G C -0.089 174.816 174.900 0.008 0.000 1.059 251 G CA -0.081 45.022 45.100 0.005 0.000 1.050 251 G HN 0.231 nan 8.290 nan 0.000 0.508 252 L N -0.174 121.044 121.223 -0.009 0.000 2.357 252 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 252 L C 0.620 177.482 176.870 -0.012 0.000 1.080 252 L CA -0.487 54.349 54.840 -0.006 0.000 0.803 252 L CB 1.911 43.953 42.059 -0.028 0.000 1.174 252 L HN 0.194 nan 8.230 nan 0.000 0.443 253 T N 1.333 115.881 114.554 -0.010 0.000 2.952 253 T HA 0.554 4.904 4.350 -0.000 0.000 0.305 253 T C -0.614 174.064 174.700 -0.036 0.000 1.064 253 T CA -0.506 61.580 62.100 -0.023 0.000 1.008 253 T CB 1.845 70.704 68.868 -0.015 0.000 1.078 253 T HN 0.649 nan 8.240 nan 0.000 0.459 254 A N 4.016 126.796 122.820 -0.068 0.000 2.328 254 A HA 0.717 5.037 4.320 -0.000 0.000 0.284 254 A C 0.031 177.530 177.584 -0.140 0.000 1.160 254 A CA -0.532 51.441 52.037 -0.106 0.000 0.818 254 A CB 0.270 19.181 19.000 -0.148 0.000 1.087 254 A HN 0.805 nan 8.150 nan 0.000 0.504 255 N N 0.734 119.357 118.700 -0.128 0.000 2.229 255 N HA 0.374 5.114 4.740 -0.000 0.000 0.298 255 N C -1.719 173.722 175.510 -0.115 0.000 1.114 255 N CA -0.241 52.744 53.050 -0.108 0.000 0.776 255 N CB 1.600 40.076 38.487 -0.018 0.000 1.501 255 N HN 0.619 nan 8.380 nan 0.000 0.474 256 Y N 0.613 120.894 120.300 -0.033 0.000 2.308 256 Y HA 0.514 5.064 4.550 -0.000 0.000 0.329 256 Y C 0.585 176.491 175.900 0.009 0.000 1.111 256 Y CA -0.429 57.666 58.100 -0.008 0.000 1.179 256 Y CB 1.286 39.694 38.460 -0.086 0.000 1.201 256 Y HN 0.505 nan 8.280 nan 0.000 0.483 257 A N 3.765 126.721 122.820 0.227 0.000 2.469 257 A HA 0.793 5.113 4.320 -0.000 0.000 0.299 257 A C -0.922 176.766 177.584 0.174 0.000 1.098 257 A CA -1.163 50.966 52.037 0.153 0.000 0.737 257 A CB 1.338 20.397 19.000 0.099 0.000 1.312 257 A HN 0.836 nan 8.150 nan 0.000 0.414 258 R N 0.453 121.034 120.500 0.135 0.000 2.312 258 R HA 0.458 4.798 4.340 -0.000 0.000 0.311 258 R C 0.885 177.223 176.300 0.064 0.000 1.004 258 R CA 0.257 56.425 56.100 0.113 0.000 0.902 258 R CB 1.426 31.786 30.300 0.099 0.000 1.073 258 R HN 0.945 nan 8.270 nan 0.000 0.457 259 T N -0.704 113.880 114.554 0.049 0.000 3.207 259 T HA 0.101 4.451 4.350 -0.000 0.000 0.229 259 T C 1.550 176.256 174.700 0.011 0.000 0.999 259 T CA 0.487 62.602 62.100 0.024 0.000 1.386 259 T CB -0.586 68.296 68.868 0.022 0.000 1.130 259 T HN 0.528 nan 8.240 nan 0.000 0.435 260 G N 0.617 109.420 108.800 0.005 0.000 2.830 260 G HA2 0.435 4.395 3.960 -0.000 0.000 0.172 260 G HA3 0.435 4.395 3.960 -0.000 0.000 0.172 260 G C 1.047 175.944 174.900 -0.005 0.000 1.782 260 G CA 0.494 45.592 45.100 -0.003 0.000 0.900 260 G HN 0.818 nan 8.290 nan 0.000 0.389 261 G N -1.297 107.494 108.800 -0.014 0.000 2.465 261 G HA2 0.287 4.247 3.960 -0.000 0.000 0.178 261 G HA3 0.287 4.247 3.960 -0.000 0.000 0.178 261 G C 0.199 175.079 174.900 -0.034 0.000 1.591 261 G CA 0.200 45.289 45.100 -0.018 0.000 0.689 261 G HN 0.531 nan 8.290 nan 0.000 0.708 262 Q N 1.395 121.170 119.800 -0.042 0.000 2.262 262 Q HA 0.443 4.783 4.340 -0.000 0.000 0.272 262 Q C -0.099 175.847 176.000 -0.089 0.000 1.076 262 Q CA 0.047 55.813 55.803 -0.062 0.000 0.905 262 Q CB 1.020 29.726 28.738 -0.053 0.000 1.182 262 Q HN 0.120 nan 8.270 nan 0.000 0.390 263 V N 4.132 123.963 119.914 -0.137 0.000 2.834 263 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 263 V C 0.153 176.126 176.094 -0.201 0.000 1.066 263 V CA -0.197 61.976 62.300 -0.213 0.000 1.052 263 V CB 1.713 33.296 31.823 -0.400 0.000 1.021 263 V HN 0.891 nan 8.190 nan 0.000 0.480 264 T N 2.236 116.672 114.554 -0.197 0.000 2.916 264 T HA 0.643 4.993 4.350 -0.000 0.000 0.305 264 T C -0.089 174.510 174.700 -0.169 0.000 1.119 264 T CA -0.161 61.843 62.100 -0.159 0.000 1.008 264 T CB 1.732 70.534 68.868 -0.111 0.000 1.129 264 T HN 1.011 nan 8.240 nan 0.000 0.480 265 A N 1.357 124.086 122.820 -0.151 0.000 2.492 265 A HA 0.727 5.047 4.320 -0.000 0.000 0.236 265 A C 1.016 178.501 177.584 -0.166 0.000 1.078 265 A CA 0.795 52.743 52.037 -0.148 0.000 0.773 265 A CB -0.630 18.298 19.000 -0.119 0.000 1.023 265 A HN 1.769 nan 8.150 nan 0.000 0.504 266 G N 0.366 109.050 108.800 -0.192 0.000 2.334 266 G HA2 0.041 4.001 3.960 -0.000 0.000 0.315 266 G HA3 0.041 4.001 3.960 -0.000 0.000 0.315 266 G C -0.812 173.954 174.900 -0.223 0.000 1.284 266 G CA -0.442 44.485 45.100 -0.289 0.000 0.985 266 G HN 0.949 nan 8.290 nan 0.000 0.504 267 N N -1.288 117.256 118.700 -0.260 0.000 2.515 267 N HA 0.526 5.266 4.740 -0.000 0.000 0.279 267 N C -0.779 174.737 175.510 0.010 0.000 1.164 267 N CA -0.402 52.601 53.050 -0.077 0.000 0.982 267 N CB 1.978 40.461 38.487 -0.007 0.000 1.170 267 N HN 0.347 nan 8.380 nan 0.000 0.474 268 V N 1.969 121.938 119.914 0.092 0.000 2.419 268 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 268 V C -0.591 175.586 176.094 0.138 0.000 1.017 268 V CA -0.559 61.827 62.300 0.143 0.000 0.844 268 V CB 1.224 33.209 31.823 0.270 0.000 1.011 268 V HN 0.671 nan 8.190 nan 0.000 0.429 269 Q N 1.929 121.792 119.800 0.104 0.000 2.387 269 Q HA 0.858 5.198 4.340 -0.000 0.000 0.273 269 Q C -0.809 175.236 176.000 0.074 0.000 1.089 269 Q CA -0.537 55.316 55.803 0.083 0.000 0.824 269 Q CB 2.693 31.478 28.738 0.077 0.000 1.367 269 Q HN 0.704 nan 8.270 nan 0.000 0.443 270 S N 1.081 116.812 115.700 0.051 0.000 2.543 270 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 270 S C -1.791 172.812 174.600 0.006 0.000 1.149 270 S CA -0.697 57.531 58.200 0.047 0.000 0.866 270 S CB 0.893 64.134 63.200 0.069 0.000 1.111 270 S HN 0.553 nan 8.310 nan 0.000 0.457 271 I N 2.244 122.817 120.570 0.004 0.000 2.418 271 I HA 0.653 4.823 4.170 -0.000 0.000 0.287 271 I C -1.089 174.977 176.117 -0.085 0.000 1.008 271 I CA -0.865 60.417 61.300 -0.030 0.000 1.104 271 I CB 1.358 39.360 38.000 0.002 0.000 1.264 271 I HN 0.482 nan 8.210 nan 0.000 0.438 272 I N 4.416 124.883 120.570 -0.171 0.000 2.569 272 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 272 I C 0.500 176.511 176.117 -0.177 0.000 1.028 272 I CA -0.718 60.394 61.300 -0.315 0.000 1.082 272 I CB 2.307 39.960 38.000 -0.579 0.000 1.264 272 I HN 0.772 nan 8.210 nan 0.000 0.429 273 G N 4.461 113.186 108.800 -0.125 0.000 2.332 273 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 273 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 273 G C -0.839 174.019 174.900 -0.070 0.000 1.123 273 G CA -0.316 44.753 45.100 -0.052 0.000 0.873 273 G HN 0.334 nan 8.290 nan 0.000 0.460 274 V N 1.965 121.834 119.914 -0.075 0.000 2.357 274 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 274 V C 0.074 176.058 176.094 -0.183 0.000 1.018 274 V CA -0.646 61.573 62.300 -0.135 0.000 0.841 274 V CB 1.379 33.123 31.823 -0.132 0.000 0.991 274 V HN 0.705 nan 8.190 nan 0.000 0.437 275 T N 5.920 120.236 114.554 -0.397 0.000 2.770 275 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 275 T C -0.421 173.976 174.700 -0.505 0.000 0.997 275 T CA -0.052 61.770 62.100 -0.463 0.000 0.949 275 T CB 0.121 68.477 68.868 -0.854 0.000 0.941 275 T HN 0.303 nan 8.240 nan 0.000 0.457 276 F N 2.799 122.660 119.950 -0.149 0.000 2.445 276 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 276 F C 0.483 176.229 175.800 -0.091 0.000 1.101 276 F CA -0.712 57.215 58.000 -0.122 0.000 1.177 276 F CB 0.707 39.619 39.000 -0.146 0.000 1.110 276 F HN 0.186 nan 8.300 nan 0.000 0.522 277 V N 5.005 124.919 119.914 0.001 0.000 2.407 277 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 277 V C -0.540 175.553 176.094 -0.002 0.000 1.037 277 V CA -0.993 61.354 62.300 0.079 0.000 0.900 277 V CB 0.457 32.334 31.823 0.091 0.000 0.983 277 V HN 0.430 nan 8.190 nan 0.000 0.459 278 Y N 2.978 123.324 120.300 0.076 0.000 2.313 278 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 278 Y C 0.643 176.573 175.900 0.049 0.000 1.071 278 Y CA -0.084 58.052 58.100 0.059 0.000 1.169 278 Y CB 0.939 39.423 38.460 0.039 0.000 1.192 278 Y HN 0.648 nan 8.280 nan 0.000 0.487 279 Q N 0.000 119.892 119.800 0.153 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 279 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481