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_J 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 0.000 175.722 175.800 -0.130 0.000 0.967 1 F CA 0.000 57.828 58.000 -0.287 0.000 1.383 1 F CB 0.000 38.881 39.000 -0.198 0.000 1.145 2 A N 3.350 125.699 122.820 -0.785 0.000 2.610 2 A HA 0.885 5.205 4.320 0.000 0.000 0.291 2 A C -1.635 175.780 177.584 -0.282 0.000 1.086 2 A CA -0.504 51.423 52.037 -0.183 0.000 0.677 2 A CB 1.275 20.289 19.000 0.024 0.000 1.278 2 A HN 1.118 nan 8.150 nan 0.000 0.414 3 c N -0.006 118.656 118.600 0.102 0.000 3.213 3 c HA 0.978 5.548 4.570 0.000 0.000 0.319 3 c C -0.773 173.485 174.090 0.281 0.000 1.386 3 c CA -0.770 55.663 56.329 0.172 0.000 1.494 3 c CB 2.053 44.750 42.510 0.311 0.000 1.905 3 c HN 1.133 nan 8.230 nan 0.000 0.456 4 K N -0.511 120.104 120.400 0.358 0.000 2.578 4 K HA 0.573 4.893 4.320 0.000 0.000 0.269 4 K C -1.517 175.326 176.600 0.405 0.000 0.941 4 K CA -0.248 56.237 56.287 0.330 0.000 0.847 4 K CB 1.189 33.803 32.500 0.189 0.000 1.397 4 K HN 0.525 nan 8.250 nan 0.000 0.422 5 T N 1.450 116.226 114.554 0.370 0.000 2.845 5 T HA 0.299 4.649 4.350 0.000 0.000 0.288 5 T C 1.373 176.248 174.700 0.292 0.000 0.980 5 T CA 0.068 62.370 62.100 0.336 0.000 1.071 5 T CB 1.437 70.506 68.868 0.335 0.000 0.941 5 T HN 0.685 nan 8.240 nan 0.000 0.487 6 A N 3.305 126.336 122.820 0.352 0.000 2.148 6 A HA -0.168 4.152 4.320 0.000 0.000 0.222 6 A C 2.067 179.751 177.584 0.166 0.000 1.161 6 A CA 1.821 54.026 52.037 0.280 0.000 0.662 6 A CB -0.618 18.582 19.000 0.333 0.000 0.799 6 A HN 0.773 nan 8.150 nan 0.000 0.466 7 N N -2.219 116.584 118.700 0.173 0.000 2.424 7 N HA 0.296 5.036 4.740 0.000 0.000 0.178 7 N C 0.944 176.515 175.510 0.102 0.000 1.060 7 N CA 1.528 54.656 53.050 0.128 0.000 0.901 7 N CB 0.400 38.984 38.487 0.162 0.000 0.979 7 N HN 0.503 nan 8.380 nan 0.000 0.451 8 G N -1.666 107.208 108.800 0.123 0.000 1.775 8 G HA2 -0.169 3.791 3.960 0.000 0.000 0.059 8 G HA3 -0.169 3.791 3.960 0.000 0.000 0.059 8 G C -0.633 174.331 174.900 0.107 0.000 1.152 8 G CA -0.213 44.940 45.100 0.090 0.000 1.107 8 G HN 0.171 nan 8.290 nan 0.000 0.323 9 T N 2.009 116.623 114.554 0.100 0.000 2.704 9 T HA 0.353 4.703 4.350 0.000 0.000 0.251 9 T C 0.451 175.217 174.700 0.110 0.000 1.019 9 T CA 1.382 63.534 62.100 0.087 0.000 1.146 9 T CB 0.298 69.222 68.868 0.092 0.000 1.043 9 T HN 1.740 nan 8.240 nan 0.000 0.466 10 A N 3.285 126.140 122.820 0.058 0.000 2.423 10 A HA 0.789 5.109 4.320 0.000 0.000 0.304 10 A C -0.449 177.120 177.584 -0.026 0.000 1.104 10 A CA -0.912 51.166 52.037 0.068 0.000 0.757 10 A CB 1.250 20.289 19.000 0.066 0.000 1.313 10 A HN 0.815 nan 8.150 nan 0.000 0.423 11 I N 2.884 123.437 120.570 -0.028 0.000 2.328 11 I HA 0.309 4.479 4.170 0.000 0.000 0.287 11 I C -1.991 174.066 176.117 -0.100 0.000 1.012 11 I CA -2.030 59.168 61.300 -0.170 0.000 1.195 11 I CB 1.848 39.676 38.000 -0.288 0.000 1.350 11 I HN 0.512 nan 8.210 nan 0.000 0.464 12 P HA 0.085 nan 4.420 nan 0.000 0.272 12 P C -0.060 177.101 177.300 -0.231 0.000 1.254 12 P CA -0.149 62.852 63.100 -0.164 0.000 0.795 12 P CB 1.002 32.595 31.700 -0.179 0.000 1.022 13 I N -0.236 120.238 120.570 -0.162 0.000 2.683 13 I HA 0.106 4.276 4.170 0.000 0.000 0.286 13 I C 1.601 177.434 176.117 -0.474 0.000 1.175 13 I CA 1.333 62.529 61.300 -0.173 0.000 1.429 13 I CB -0.684 37.240 38.000 -0.126 0.000 1.371 13 I HN 0.782 nan 8.210 nan 0.000 0.569 14 G N 3.733 112.028 108.800 -0.842 0.000 2.132 14 G HA2 0.071 4.031 3.960 0.000 0.000 0.234 14 G HA3 0.071 4.031 3.960 0.000 0.000 0.234 14 G C 0.391 174.344 174.900 -1.578 0.000 0.989 14 G CA -0.044 43.797 45.100 -2.098 0.000 0.676 14 G HN 1.530 nan 8.290 nan 0.000 0.522 15 G N -2.114 105.959 108.800 -1.211 0.000 2.409 15 G HA2 0.607 4.567 3.960 0.000 0.000 0.421 15 G HA3 0.607 4.567 3.960 0.000 0.000 0.421 15 G C 0.699 174.982 174.900 -1.029 0.000 1.259 15 G CA 0.917 45.401 45.100 -1.026 0.000 1.011 15 G HN 2.625 nan 8.290 nan 0.000 0.497 16 G N -2.457 105.944 108.800 -0.665 0.000 2.339 16 G HA2 0.693 4.653 3.960 0.000 0.000 0.275 16 G HA3 0.693 4.653 3.960 0.000 0.000 0.275 16 G C -0.652 173.990 174.900 -0.429 0.000 1.323 16 G CA 0.716 45.508 45.100 -0.515 0.000 0.927 16 G HN 2.209 nan 8.290 nan 0.000 0.486 17 S N -1.247 114.206 115.700 -0.412 0.000 2.560 17 S HA 0.854 5.324 4.470 0.000 0.000 0.283 17 S C 0.067 174.468 174.600 -0.332 0.000 1.141 17 S CA 0.369 58.346 58.200 -0.371 0.000 0.902 17 S CB 1.175 64.252 63.200 -0.205 0.000 1.104 17 S HN 2.150 nan 8.310 nan 0.000 0.454 18 A N 2.316 124.936 122.820 -0.334 0.000 2.681 18 A HA 0.955 5.275 4.320 0.000 0.000 0.278 18 A C -1.536 176.084 177.584 0.061 0.000 1.272 18 A CA -0.824 51.140 52.037 -0.121 0.000 0.750 18 A CB 1.165 20.090 19.000 -0.125 0.000 1.351 18 A HN 0.676 nan 8.150 nan 0.000 0.514 19 N N -0.427 118.361 118.700 0.147 0.000 2.537 19 N HA 0.420 5.160 4.740 0.000 0.000 0.281 19 N C -1.834 173.666 175.510 -0.017 0.000 1.097 19 N CA -0.209 52.868 53.050 0.045 0.000 0.964 19 N CB 2.112 40.523 38.487 -0.126 0.000 1.588 19 N HN 0.352 nan 8.380 nan 0.000 0.511 20 V N 2.519 122.425 119.914 -0.014 0.000 2.427 20 V HA 0.328 4.448 4.120 0.000 0.000 0.286 20 V C -0.279 175.707 176.094 -0.181 0.000 1.034 20 V CA -0.407 61.903 62.300 0.017 0.000 0.893 20 V CB 0.824 32.697 31.823 0.083 0.000 0.982 20 V HN 0.611 nan 8.190 nan 0.000 0.452 21 Y N 3.078 123.453 120.300 0.126 0.000 2.683 21 Y HA 0.294 4.844 4.550 0.000 0.000 0.297 21 Y C 1.062 177.013 175.900 0.085 0.000 1.147 21 Y CA -0.805 57.363 58.100 0.113 0.000 1.274 21 Y CB -0.057 38.436 38.460 0.056 0.000 1.143 21 Y HN 0.560 nan 8.280 nan 0.000 0.527 22 V N -0.741 119.254 119.914 0.135 0.000 2.960 22 V HA -0.197 3.923 4.120 0.000 0.000 0.282 22 V C 0.122 176.259 176.094 0.072 0.000 1.420 22 V CA -0.322 62.024 62.300 0.077 0.000 1.448 22 V CB 0.297 32.127 31.823 0.013 0.000 0.886 22 V HN 0.368 nan 8.190 nan 0.000 0.522 23 N N 4.041 122.771 118.700 0.049 0.000 2.473 23 N HA 0.709 5.449 4.740 0.000 0.000 0.291 23 N C -0.634 174.880 175.510 0.006 0.000 1.083 23 N CA -0.427 52.646 53.050 0.039 0.000 0.951 23 N CB 1.772 40.282 38.487 0.038 0.000 1.164 23 N HN 0.745 nan 8.380 nan 0.000 0.480 24 L N 0.517 121.742 121.223 0.003 0.000 2.362 24 L HA 0.583 4.923 4.340 0.000 0.000 0.271 24 L C 0.533 177.398 176.870 -0.007 0.000 1.002 24 L CA -1.448 53.379 54.840 -0.022 0.000 0.818 24 L CB 1.563 43.599 42.059 -0.039 0.000 1.298 24 L HN 0.420 nan 8.230 nan 0.000 0.420 25 A N 2.895 125.706 122.820 -0.016 0.000 2.504 25 A HA 0.103 4.423 4.320 0.000 0.000 0.280 25 A C -1.426 176.168 177.584 0.017 0.000 1.125 25 A CA -0.610 51.426 52.037 -0.000 0.000 0.873 25 A CB -0.777 18.220 19.000 -0.005 0.000 0.997 25 A HN 0.677 nan 8.150 nan 0.000 0.542 26 P HA -0.139 nan 4.420 nan 0.000 0.219 26 P C -0.018 177.308 177.300 0.043 0.000 1.149 26 P CA 1.302 64.422 63.100 0.035 0.000 0.835 26 P CB 0.060 31.778 31.700 0.030 0.000 0.778 27 V N -0.493 119.444 119.914 0.039 0.000 2.462 27 V HA 0.207 4.327 4.120 0.000 0.000 0.288 27 V C -0.397 175.725 176.094 0.047 0.000 1.020 27 V CA -0.612 61.714 62.300 0.044 0.000 0.857 27 V CB 2.396 34.238 31.823 0.031 0.000 1.013 27 V HN -0.374 nan 8.190 nan 0.000 0.431 28 V N 4.650 124.608 119.914 0.073 0.000 2.540 28 V HA 0.560 4.680 4.120 0.000 0.000 0.302 28 V C -0.173 175.968 176.094 0.078 0.000 1.035 28 V CA -0.800 61.551 62.300 0.085 0.000 0.873 28 V CB 2.107 34.012 31.823 0.136 0.000 0.992 28 V HN 0.778 nan 8.190 nan 0.000 0.428 29 N N 1.721 120.451 118.700 0.051 0.000 2.489 29 N HA 0.515 5.255 4.740 0.000 0.000 0.284 29 N C -0.221 175.303 175.510 0.023 0.000 1.158 29 N CA -0.460 52.604 53.050 0.024 0.000 0.965 29 N CB 2.159 40.649 38.487 0.005 0.000 1.195 29 N HN 0.394 nan 8.380 nan 0.000 0.506 30 V N 0.654 120.562 119.914 -0.011 0.000 3.061 30 V HA 0.124 4.244 4.120 0.000 0.000 0.306 30 V C 1.704 177.798 176.094 -0.000 0.000 1.118 30 V CA 1.498 63.785 62.300 -0.022 0.000 1.231 30 V CB 0.204 31.998 31.823 -0.049 0.000 0.956 30 V HN 1.057 nan 8.190 nan 0.000 0.499 31 G N 2.248 111.054 108.800 0.010 0.000 2.900 31 G HA2 -0.280 3.680 3.960 0.000 0.000 0.223 31 G HA3 -0.280 3.680 3.960 0.000 0.000 0.223 31 G C 0.416 175.339 174.900 0.038 0.000 1.293 31 G CA 0.526 45.636 45.100 0.017 0.000 0.792 31 G HN 0.696 nan 8.290 nan 0.000 0.527 32 Q N 0.476 120.301 119.800 0.042 0.000 3.026 32 Q HA 0.352 4.692 4.340 0.000 0.000 0.195 32 Q C 0.348 176.397 176.000 0.083 0.000 1.160 32 Q CA 0.578 56.413 55.803 0.053 0.000 1.225 32 Q CB 0.171 28.937 28.738 0.046 0.000 1.328 32 Q HN 0.546 nan 8.270 nan 0.000 0.696 33 N N 0.210 118.957 118.700 0.078 0.000 2.540 33 N HA 0.228 4.968 4.740 0.000 0.000 0.275 33 N C -1.410 174.125 175.510 0.043 0.000 1.053 33 N CA -0.395 52.709 53.050 0.091 0.000 0.876 33 N CB 0.677 39.229 38.487 0.108 0.000 1.284 33 N HN 0.271 nan 8.380 nan 0.000 0.518 34 L N 3.905 125.148 121.223 0.035 0.000 2.476 34 L HA 0.471 4.811 4.340 0.000 0.000 0.264 34 L C -0.976 175.791 176.870 -0.171 0.000 1.224 34 L CA 0.349 55.148 54.840 -0.067 0.000 0.821 34 L CB 1.083 43.051 42.059 -0.152 0.000 1.101 34 L HN 0.250 nan 8.230 nan 0.000 0.488 35 V N 2.990 122.760 119.914 -0.240 0.000 2.817 35 V HA 0.392 4.512 4.120 0.000 0.000 0.303 35 V C -0.921 174.976 176.094 -0.327 0.000 1.151 35 V CA -0.630 61.429 62.300 -0.402 0.000 0.929 35 V CB 2.091 33.647 31.823 -0.446 0.000 1.030 35 V HN 0.481 nan 8.190 nan 0.000 0.427 36 V N 2.831 122.525 119.914 -0.368 0.000 2.384 36 V HA 0.258 4.378 4.120 0.000 0.000 0.257 36 V C -0.401 175.535 176.094 -0.263 0.000 0.969 36 V CA -0.451 61.692 62.300 -0.262 0.000 0.910 36 V CB 1.109 32.797 31.823 -0.225 0.000 1.150 36 V HN 1.000 nan 8.190 nan 0.000 0.481 37 D N 2.498 122.751 120.400 -0.245 0.000 2.343 37 D HA 0.261 4.901 4.640 0.000 0.000 0.255 37 D C 0.804 176.998 176.300 -0.176 0.000 1.187 37 D CA 0.060 53.938 54.000 -0.203 0.000 0.875 37 D CB 1.244 41.948 40.800 -0.160 0.000 1.136 37 D HN 0.372 nan 8.370 nan 0.000 0.469 38 L N 2.752 123.849 121.223 -0.210 0.000 2.640 38 L HA 0.076 4.416 4.340 0.000 0.000 0.230 38 L C 1.482 178.190 176.870 -0.270 0.000 1.123 38 L CA -0.042 54.665 54.840 -0.222 0.000 0.900 38 L CB -0.106 41.814 42.059 -0.231 0.000 1.146 38 L HN 0.441 nan 8.230 nan 0.000 0.484 39 S N -1.181 114.381 115.700 -0.229 0.000 2.967 39 S HA 0.073 4.543 4.470 0.000 0.000 0.254 39 S C 0.612 175.102 174.600 -0.183 0.000 1.089 39 S CA -0.078 57.994 58.200 -0.213 0.000 1.183 39 S CB -0.454 62.677 63.200 -0.116 0.000 0.848 39 S HN 0.299 nan 8.310 nan 0.000 0.477 40 T N 0.651 115.053 114.554 -0.253 0.000 4.553 40 T HA 0.248 4.598 4.350 0.000 0.000 0.321 40 T C 0.164 174.838 174.700 -0.043 0.000 0.893 40 T CA -0.408 61.673 62.100 -0.032 0.000 0.879 40 T CB 0.263 69.145 68.868 0.023 0.000 1.001 40 T HN 0.341 nan 8.240 nan 0.000 0.439 41 Q N 0.192 119.802 119.800 -0.316 0.000 1.687 41 Q HA 0.368 4.708 4.340 0.000 0.000 0.173 41 Q C -0.328 175.503 176.000 -0.282 0.000 0.704 41 Q CA 0.294 56.015 55.803 -0.136 0.000 0.762 41 Q CB 1.784 30.470 28.738 -0.088 0.000 1.202 41 Q HN 0.489 nan 8.270 nan 0.000 0.384 42 I N 1.118 121.217 120.570 -0.785 0.000 2.627 42 I HA 0.418 4.588 4.170 0.000 0.000 0.288 42 I C -1.531 174.076 176.117 -0.850 0.000 1.202 42 I CA -0.631 60.273 61.300 -0.659 0.000 1.050 42 I CB 1.659 39.207 38.000 -0.754 0.000 1.264 42 I HN -0.207 nan 8.210 nan 0.000 0.429 43 F N 4.235 124.201 119.950 0.027 0.000 2.588 43 F HA 0.731 5.258 4.527 0.000 0.000 0.310 43 F C -0.129 175.694 175.800 0.039 0.000 1.082 43 F CA -0.936 57.108 58.000 0.074 0.000 0.929 43 F CB 1.482 40.525 39.000 0.072 0.000 1.254 43 F HN 0.282 nan 8.300 nan 0.000 0.455 44 c N 1.148 119.879 118.600 0.218 0.000 2.973 44 c HA 0.862 5.432 4.570 0.000 0.000 0.329 44 c C -0.876 173.315 174.090 0.168 0.000 1.327 44 c CA -0.524 55.769 56.329 -0.060 0.000 1.632 44 c CB 2.223 44.350 42.510 -0.637 0.000 2.098 44 c HN 1.008 nan 8.230 nan 0.000 0.469 45 H N 0.123 119.042 119.070 -0.252 0.000 3.037 45 H HA 0.447 5.003 4.556 0.000 0.000 0.355 45 H C -1.658 173.619 175.328 -0.085 0.000 1.263 45 H CA -0.541 55.486 56.048 -0.034 0.000 1.129 45 H CB 0.749 30.489 29.762 -0.036 0.000 1.861 45 H HN 0.578 nan 8.280 nan 0.000 0.546 46 N N 0.494 119.177 118.700 -0.028 0.000 2.514 46 N HA 0.043 4.783 4.740 0.000 0.000 0.277 46 N C 0.053 175.464 175.510 -0.166 0.000 1.126 46 N CA 0.058 53.077 53.050 -0.051 0.000 0.978 46 N CB 1.047 39.590 38.487 0.092 0.000 1.106 46 N HN 0.574 nan 8.380 nan 0.000 0.461 47 D N 1.946 122.176 120.400 -0.283 0.000 2.262 47 D HA -0.027 4.613 4.640 0.000 0.000 0.212 47 D C -0.126 176.153 176.300 -0.034 0.000 0.964 47 D CA 1.151 54.978 54.000 -0.288 0.000 0.875 47 D CB 0.290 40.717 40.800 -0.621 0.000 0.996 47 D HN 0.606 nan 8.370 nan 0.000 0.497 48 Y N 0.978 121.268 120.300 -0.017 0.000 2.638 48 Y HA 0.218 4.768 4.550 0.000 0.000 0.367 48 Y C -1.543 174.325 175.900 -0.052 0.000 1.001 48 Y CA -1.814 56.260 58.100 -0.044 0.000 1.133 48 Y CB 1.378 39.786 38.460 -0.086 0.000 1.199 48 Y HN -0.051 nan 8.280 nan 0.000 0.642 49 P HA -0.145 nan 4.420 nan 0.000 0.223 49 P C 0.651 177.974 177.300 0.038 0.000 1.151 49 P CA 1.255 64.393 63.100 0.064 0.000 0.787 49 P CB 0.546 32.287 31.700 0.068 0.000 0.788 50 E N -0.800 119.418 120.200 0.031 0.000 2.478 50 E HA -0.021 4.329 4.350 0.000 0.000 0.198 50 E C 1.303 177.891 176.600 -0.021 0.000 1.046 50 E CA 1.153 57.557 56.400 0.007 0.000 0.870 50 E CB -0.355 29.346 29.700 0.002 0.000 0.818 50 E HN 0.314 nan 8.360 nan 0.000 0.527 51 T N -1.221 113.302 114.554 -0.052 0.000 3.358 51 T HA 0.307 4.657 4.350 0.000 0.000 0.263 51 T C 0.738 175.365 174.700 -0.122 0.000 0.998 51 T CA -0.329 61.705 62.100 -0.110 0.000 1.130 51 T CB 0.366 69.091 68.868 -0.238 0.000 1.165 51 T HN -0.095 nan 8.240 nan 0.000 0.426 52 I N 2.474 122.953 120.570 -0.152 0.000 2.720 52 I HA 0.332 4.502 4.170 0.000 0.000 0.287 52 I C -0.274 175.810 176.117 -0.054 0.000 1.090 52 I CA -0.043 61.189 61.300 -0.114 0.000 1.384 52 I CB 0.786 38.731 38.000 -0.091 0.000 1.420 52 I HN 0.048 nan 8.210 nan 0.000 0.575 53 T N 3.253 117.743 114.554 -0.106 0.000 2.892 53 T HA 0.217 4.567 4.350 0.000 0.000 0.311 53 T C -0.665 173.809 174.700 -0.376 0.000 1.033 53 T CA -0.641 61.381 62.100 -0.130 0.000 0.991 53 T CB 0.508 69.338 68.868 -0.063 0.000 0.981 53 T HN 0.408 nan 8.240 nan 0.000 0.457 54 D N 2.353 122.667 120.400 -0.143 0.000 2.304 54 D HA 0.176 4.816 4.640 0.000 0.000 0.250 54 D C -0.456 175.851 176.300 0.012 0.000 1.107 54 D CA 0.113 54.012 54.000 -0.168 0.000 0.885 54 D CB 1.136 41.952 40.800 0.026 0.000 1.192 54 D HN 0.574 nan 8.370 nan 0.000 0.436 55 Y N 0.957 121.231 120.300 -0.043 0.000 2.388 55 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 55 Y C 0.127 175.963 175.900 -0.106 0.000 0.963 55 Y CA -1.069 57.029 58.100 -0.003 0.000 1.240 55 Y CB 1.359 39.821 38.460 0.003 0.000 1.118 55 Y HN -0.030 nan 8.280 nan 0.000 0.484 56 V N 2.970 122.962 119.914 0.130 0.000 2.481 56 V HA 0.505 4.625 4.120 0.000 0.000 0.286 56 V C 0.084 176.336 176.094 0.263 0.000 1.042 56 V CA -0.301 62.008 62.300 0.014 0.000 0.928 56 V CB 1.786 33.527 31.823 -0.136 0.000 0.986 56 V HN 0.810 nan 8.190 nan 0.000 0.462 57 T N 4.124 118.799 114.554 0.201 0.000 2.883 57 T HA 0.556 4.906 4.350 0.000 0.000 0.301 57 T C -1.566 173.182 174.700 0.080 0.000 1.158 57 T CA -0.567 61.604 62.100 0.119 0.000 1.007 57 T CB 1.500 70.378 68.868 0.017 0.000 1.186 57 T HN 0.499 nan 8.240 nan 0.000 0.499 58 L N 4.529 125.562 121.223 -0.316 0.000 2.270 58 L HA 0.466 4.806 4.340 0.000 0.000 0.286 58 L C 1.431 178.213 176.870 -0.147 0.000 1.059 58 L CA 0.064 54.781 54.840 -0.205 0.000 0.839 58 L CB 0.528 42.181 42.059 -0.677 0.000 1.221 58 L HN 0.749 nan 8.230 nan 0.000 0.431 59 Q N 2.178 121.986 119.800 0.013 0.000 1.941 59 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 59 Q C 0.530 176.538 176.000 0.013 0.000 0.982 59 Q CA 1.390 57.197 55.803 0.007 0.000 0.839 59 Q CB 0.184 28.956 28.738 0.056 0.000 0.904 59 Q HN 0.618 nan 8.270 nan 0.000 0.427 60 R N -1.248 119.297 120.500 0.075 0.000 2.902 60 R HA 0.549 4.889 4.340 0.000 0.000 0.258 60 R C -1.246 175.148 176.300 0.156 0.000 1.071 60 R CA -0.101 56.057 56.100 0.096 0.000 1.024 60 R CB 1.892 32.255 30.300 0.106 0.000 1.184 60 R HN 0.226 nan 8.270 nan 0.000 0.492 61 G N 0.898 109.823 108.800 0.208 0.000 2.417 61 G HA2 0.406 4.366 3.960 0.000 0.000 0.282 61 G HA3 0.406 4.366 3.960 0.000 0.000 0.282 61 G C -1.489 173.635 174.900 0.372 0.000 1.388 61 G CA -0.444 44.901 45.100 0.410 0.000 1.276 61 G HN 0.507 nan 8.290 nan 0.000 0.602 62 S N -0.055 115.859 115.700 0.355 0.000 2.638 62 S HA 0.900 5.370 4.470 0.000 0.000 0.298 62 S C 0.187 174.840 174.600 0.089 0.000 1.111 62 S CA -0.400 57.862 58.200 0.104 0.000 1.027 62 S CB 2.021 65.343 63.200 0.204 0.000 1.064 62 S HN 1.365 nan 8.310 nan 0.000 0.525 63 A N 1.289 123.886 122.820 -0.372 0.000 2.386 63 A HA 0.859 5.179 4.320 0.000 0.000 0.311 63 A C -1.713 175.547 177.584 -0.540 0.000 1.068 63 A CA -0.564 51.324 52.037 -0.248 0.000 0.743 63 A CB 0.678 19.449 19.000 -0.382 0.000 1.258 63 A HN 0.706 nan 8.150 nan 0.000 0.429 64 Y N 0.240 120.540 120.300 -0.001 0.000 2.677 64 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 64 Y C 1.167 177.074 175.900 0.012 0.000 1.154 64 Y CA -0.151 57.944 58.100 -0.009 0.000 1.070 64 Y CB 0.904 39.343 38.460 -0.035 0.000 1.294 64 Y HN 1.565 nan 8.280 nan 0.000 0.475 65 G N 0.722 109.629 108.800 0.178 0.000 2.602 65 G HA2 -0.281 3.679 3.960 0.000 0.000 0.306 65 G HA3 -0.281 3.679 3.960 0.000 0.000 0.306 65 G C 1.276 176.252 174.900 0.127 0.000 1.301 65 G CA 0.558 45.734 45.100 0.127 0.000 0.974 65 G HN 1.518 nan 8.290 nan 0.000 0.547 66 G N -1.208 107.682 108.800 0.151 0.000 2.501 66 G HA2 0.095 4.055 3.960 0.000 0.000 0.220 66 G HA3 0.095 4.055 3.960 0.000 0.000 0.220 66 G C 1.712 176.829 174.900 0.362 0.000 1.114 66 G CA 2.024 47.252 45.100 0.214 0.000 0.757 66 G HN 1.045 nan 8.290 nan 0.000 0.559 67 V N 0.246 120.327 119.914 0.279 0.000 2.407 67 V HA -0.034 4.086 4.120 0.000 0.000 0.245 67 V C 2.558 178.786 176.094 0.224 0.000 1.041 67 V CA 1.261 63.737 62.300 0.293 0.000 1.040 67 V CB -0.187 31.711 31.823 0.126 0.000 0.671 67 V HN 0.368 nan 8.190 nan 0.000 0.455 68 L N 1.098 122.380 121.223 0.099 0.000 2.083 68 L HA -0.133 4.207 4.340 0.000 0.000 0.209 68 L C 2.366 179.245 176.870 0.015 0.000 1.083 68 L CA 2.673 57.506 54.840 -0.012 0.000 0.752 68 L CB -0.492 41.519 42.059 -0.080 0.000 0.899 68 L HN 0.512 nan 8.230 nan 0.000 0.433 69 S N -2.924 112.809 115.700 0.055 0.000 2.514 69 S HA 0.127 4.597 4.470 0.000 0.000 0.223 69 S C 1.451 176.052 174.600 0.002 0.000 1.046 69 S CA -0.035 58.178 58.200 0.022 0.000 0.914 69 S CB -0.361 62.847 63.200 0.014 0.000 0.807 69 S HN 0.466 nan 8.310 nan 0.000 0.497 70 N N 0.389 119.101 118.700 0.020 0.000 2.280 70 N HA 0.358 5.098 4.740 0.000 0.000 0.192 70 N C -1.164 174.024 175.510 -0.536 0.000 1.109 70 N CA 0.314 53.218 53.050 -0.242 0.000 0.855 70 N CB 0.427 38.709 38.487 -0.342 0.000 0.974 70 N HN 0.361 nan 8.380 nan 0.000 0.482 71 F N -0.057 119.904 119.950 0.019 0.000 2.629 71 F HA 0.371 4.898 4.527 0.000 0.000 0.316 71 F C 0.318 176.133 175.800 0.026 0.000 1.081 71 F CA -1.164 56.855 58.000 0.031 0.000 0.954 71 F CB 1.376 40.408 39.000 0.054 0.000 1.337 71 F HN -0.271 nan 8.300 nan 0.000 0.474 72 S N -0.019 115.828 115.700 0.246 0.000 2.568 72 S HA 1.018 5.488 4.470 0.000 0.000 0.302 72 S C -0.448 174.266 174.600 0.190 0.000 1.082 72 S CA -0.291 57.998 58.200 0.149 0.000 1.009 72 S CB 1.998 65.253 63.200 0.092 0.000 1.069 72 S HN 1.445 nan 8.310 nan 0.000 0.500 73 G N 0.345 109.242 108.800 0.161 0.000 2.315 73 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 73 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 73 G C -0.875 174.159 174.900 0.223 0.000 1.300 73 G CA -0.081 45.138 45.100 0.198 0.000 0.843 73 G HN 1.570 nan 8.290 nan 0.000 0.527 74 T N -3.300 111.399 114.554 0.242 0.000 2.812 74 T HA 0.763 5.113 4.350 0.000 0.000 0.294 74 T C -1.370 173.455 174.700 0.208 0.000 1.159 74 T CA -0.418 61.825 62.100 0.239 0.000 1.008 74 T CB 1.731 70.665 68.868 0.110 0.000 1.289 74 T HN 1.860 nan 8.240 nan 0.000 0.514 75 V N 1.347 121.363 119.914 0.170 0.000 2.409 75 V HA 0.601 4.721 4.120 0.000 0.000 0.291 75 V C -0.106 176.068 176.094 0.134 0.000 1.020 75 V CA -0.872 61.466 62.300 0.062 0.000 0.848 75 V CB 1.052 32.830 31.823 -0.076 0.000 0.990 75 V HN 1.055 nan 8.190 nan 0.000 0.430 76 K N 6.348 126.809 120.400 0.102 0.000 2.297 76 K HA 0.248 4.568 4.320 0.000 0.000 0.286 76 K C -1.817 174.866 176.600 0.137 0.000 1.053 76 K CA -0.330 55.980 56.287 0.039 0.000 0.940 76 K CB 0.727 33.163 32.500 -0.108 0.000 1.019 76 K HN 0.770 nan 8.250 nan 0.000 0.475 77 Y N 3.504 123.849 120.300 0.075 0.000 2.333 77 Y HA 0.131 4.681 4.550 0.000 0.000 0.324 77 Y C -0.442 175.498 175.900 0.068 0.000 1.033 77 Y CA -0.218 57.893 58.100 0.018 0.000 1.224 77 Y CB 1.198 39.648 38.460 -0.017 0.000 1.120 77 Y HN 0.901 nan 8.280 nan 0.000 0.457 78 S N 4.313 119.767 115.700 -0.410 0.000 3.608 78 S HA -0.101 4.369 4.470 0.000 0.000 0.382 78 S C 0.894 175.443 174.600 -0.085 0.000 0.945 78 S CA 1.807 59.829 58.200 -0.297 0.000 1.256 78 S CB -1.465 61.495 63.200 -0.400 0.000 0.913 78 S HN 2.312 nan 8.310 nan 0.000 0.518 79 G N 0.885 109.642 108.800 -0.071 0.000 4.315 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 79 G C 0.394 175.255 174.900 -0.065 0.000 1.649 79 G CA 0.208 45.274 45.100 -0.056 0.000 1.108 79 G HN 1.700 nan 8.290 nan 0.000 0.667 80 S N 1.180 116.855 115.700 -0.043 0.000 2.560 80 S HA 0.476 4.946 4.470 0.000 0.000 0.276 80 S C 0.472 174.888 174.600 -0.307 0.000 1.350 80 S CA 0.786 58.866 58.200 -0.200 0.000 1.024 80 S CB 0.932 63.993 63.200 -0.232 0.000 0.864 80 S HN 0.995 nan 8.310 nan 0.000 0.536 81 S N 0.892 116.262 115.700 -0.549 0.000 2.568 81 S HA 0.742 5.212 4.470 0.000 0.000 0.302 81 S C -1.377 172.784 174.600 -0.732 0.000 1.082 81 S CA -0.588 57.363 58.200 -0.415 0.000 1.009 81 S CB 0.763 63.798 63.200 -0.275 0.000 1.069 81 S HN 0.573 nan 8.310 nan 0.000 0.500 82 Y N -0.324 119.980 120.300 0.008 0.000 2.588 82 Y HA 0.458 5.008 4.550 0.000 0.000 0.343 82 Y C -2.773 173.164 175.900 0.061 0.000 1.065 82 Y CA -2.609 55.506 58.100 0.026 0.000 1.038 82 Y CB 0.560 39.034 38.460 0.023 0.000 1.297 82 Y HN 0.394 nan 8.280 nan 0.000 0.467 83 P HA 0.006 nan 4.420 nan 0.000 0.265 83 P C -1.084 176.352 177.300 0.227 0.000 1.193 83 P CA 0.549 63.741 63.100 0.154 0.000 0.765 83 P CB 0.251 32.007 31.700 0.093 0.000 0.823 84 F N 5.260 125.241 119.950 0.052 0.000 2.518 84 F HA 0.517 5.044 4.527 0.000 0.000 0.323 84 F C -2.549 173.268 175.800 0.027 0.000 1.129 84 F CA -3.122 54.902 58.000 0.040 0.000 0.920 84 F CB 1.197 40.225 39.000 0.046 0.000 1.160 84 F HN 0.222 nan 8.300 nan 0.000 0.440 85 P HA 0.060 nan 4.420 nan 0.000 0.266 85 P C -0.528 176.713 177.300 -0.099 0.000 1.193 85 P CA 0.150 62.807 63.100 -0.739 0.000 0.770 85 P CB 0.367 31.743 31.700 -0.540 0.000 0.836 86 T N -1.547 113.079 114.554 0.121 0.000 2.900 86 T HA 0.178 4.528 4.350 0.000 0.000 0.307 86 T C 1.036 175.758 174.700 0.035 0.000 1.065 86 T CA 0.355 62.526 62.100 0.119 0.000 1.105 86 T CB 0.187 69.123 68.868 0.113 0.000 0.979 86 T HN 0.545 nan 8.240 nan 0.000 0.544 87 T N -2.141 112.434 114.554 0.034 0.000 3.040 87 T HA 0.425 4.775 4.350 0.000 0.000 0.266 87 T C 0.464 175.168 174.700 0.007 0.000 1.005 87 T CA 0.152 62.261 62.100 0.014 0.000 0.906 87 T CB -0.323 68.558 68.868 0.021 0.000 1.082 87 T HN 1.281 nan 8.240 nan 0.000 0.531 88 S N -0.228 115.469 115.700 -0.004 0.000 2.633 88 S HA 0.365 4.835 4.470 0.000 0.000 0.271 88 S C -1.211 173.343 174.600 -0.076 0.000 1.112 88 S CA -1.140 57.044 58.200 -0.026 0.000 0.828 88 S CB 1.217 64.408 63.200 -0.014 0.000 1.086 88 S HN 0.417 nan 8.310 nan 0.000 0.461 89 E N 0.786 120.939 120.200 -0.079 0.000 2.384 89 E HA 0.296 4.646 4.350 0.000 0.000 0.266 89 E C 0.079 176.553 176.600 -0.210 0.000 1.012 89 E CA -0.040 56.286 56.400 -0.123 0.000 0.901 89 E CB 0.666 30.321 29.700 -0.075 0.000 0.967 89 E HN 0.616 nan 8.360 nan 0.000 0.435 90 T N 4.070 118.417 114.554 -0.344 0.000 2.828 90 T HA 0.290 4.640 4.350 0.000 0.000 0.290 90 T C -2.259 172.290 174.700 -0.250 0.000 1.019 90 T CA -1.655 60.138 62.100 -0.512 0.000 1.031 90 T CB 0.782 69.138 68.868 -0.852 0.000 1.001 90 T HN 0.401 nan 8.240 nan 0.000 0.531 91 P HA 0.205 nan 4.420 nan 0.000 0.271 91 P C -0.900 176.456 177.300 0.092 0.000 1.233 91 P CA -0.223 62.886 63.100 0.014 0.000 0.789 91 P CB 0.321 32.078 31.700 0.095 0.000 0.951 92 R N -0.041 120.498 120.500 0.066 0.000 2.428 92 R HA 0.627 4.968 4.340 0.000 0.000 0.294 92 R C -1.226 175.165 176.300 0.152 0.000 1.000 92 R CA -0.854 55.313 56.100 0.111 0.000 0.960 92 R CB 0.463 30.756 30.300 -0.011 0.000 1.076 92 R HN 0.104 nan 8.270 nan 0.000 0.475 93 V N 3.318 123.397 119.914 0.276 0.000 2.581 93 V HA 0.290 4.410 4.120 0.000 0.000 0.303 93 V C 0.295 176.627 176.094 0.395 0.000 1.041 93 V CA -0.959 61.505 62.300 0.273 0.000 0.907 93 V CB 1.744 33.745 31.823 0.296 0.000 0.994 93 V HN 0.719 nan 8.190 nan 0.000 0.442 94 V N 2.257 122.352 119.914 0.302 0.000 2.607 94 V HA 0.577 4.697 4.120 0.000 0.000 0.289 94 V C -1.175 175.098 176.094 0.299 0.000 1.053 94 V CA -0.299 62.232 62.300 0.384 0.000 0.996 94 V CB 0.919 32.907 31.823 0.275 0.000 0.995 94 V HN 0.669 nan 8.190 nan 0.000 0.476 95 Y N 4.066 124.479 120.300 0.190 0.000 2.332 95 Y HA 0.483 5.033 4.550 0.000 0.000 0.326 95 Y C 0.427 176.401 175.900 0.123 0.000 0.978 95 Y CA -1.029 57.176 58.100 0.175 0.000 1.205 95 Y CB 1.625 40.252 38.460 0.277 0.000 1.131 95 Y HN 0.902 nan 8.280 nan 0.000 0.462 96 N N 2.043 120.813 118.700 0.117 0.000 2.727 96 N HA 0.527 5.267 4.740 0.000 0.000 0.252 96 N C -1.191 174.359 175.510 0.066 0.000 1.283 96 N CA -0.470 52.636 53.050 0.092 0.000 0.782 96 N CB 1.638 40.168 38.487 0.071 0.000 1.199 96 N HN 0.345 nan 8.380 nan 0.000 0.520 97 S N 0.748 116.501 115.700 0.089 0.000 2.756 97 S HA 0.107 4.577 4.470 0.000 0.000 0.295 97 S C -0.197 174.479 174.600 0.127 0.000 0.945 97 S CA -0.722 57.528 58.200 0.082 0.000 0.838 97 S CB 0.948 64.181 63.200 0.054 0.000 1.042 97 S HN 0.557 nan 8.310 nan 0.000 0.467 98 R N 1.286 121.864 120.500 0.130 0.000 2.323 98 R HA 0.086 4.426 4.340 0.000 0.000 0.198 98 R C 0.111 176.500 176.300 0.149 0.000 0.988 98 R CA 0.536 56.766 56.100 0.218 0.000 1.041 98 R CB -0.220 30.179 30.300 0.166 0.000 0.926 98 R HN 0.542 nan 8.270 nan 0.000 0.476 99 T N 2.058 116.668 114.554 0.094 0.000 2.737 99 T HA 0.030 4.380 4.350 0.000 0.000 0.296 99 T C -0.201 174.543 174.700 0.073 0.000 0.922 99 T CA -0.226 61.895 62.100 0.034 0.000 1.079 99 T CB 0.706 69.585 68.868 0.018 0.000 0.892 99 T HN 0.066 nan 8.240 nan 0.000 0.514 100 D N 3.953 124.356 120.400 0.005 0.000 2.433 100 D HA -0.030 4.610 4.640 0.000 0.000 0.274 100 D C 0.399 176.793 176.300 0.157 0.000 1.344 100 D CA 0.768 54.812 54.000 0.072 0.000 0.989 100 D CB 0.548 41.308 40.800 -0.067 0.000 1.116 100 D HN 0.429 nan 8.370 nan 0.000 0.533 101 K N 3.941 124.495 120.400 0.257 0.000 2.138 101 K HA 0.355 4.675 4.320 0.000 0.000 0.263 101 K C -2.636 174.232 176.600 0.447 0.000 0.965 101 K CA -1.857 54.584 56.287 0.256 0.000 0.868 101 K CB 1.923 34.451 32.500 0.047 0.000 1.083 101 K HN 0.086 nan 8.250 nan 0.000 0.443 102 P HA 0.104 nan 4.420 nan 0.000 0.286 102 P C -0.960 176.577 177.300 0.395 0.000 1.261 102 P CA -0.526 62.754 63.100 0.300 0.000 0.821 102 P CB 0.398 32.156 31.700 0.097 0.000 1.013 103 W N 4.143 125.495 121.300 0.087 0.000 2.316 103 W HA 0.362 5.022 4.660 0.000 0.000 0.311 103 W C -2.614 173.887 176.519 -0.031 0.000 1.217 103 W CA -3.653 53.783 57.345 0.152 0.000 1.199 103 W CB -0.897 28.651 29.460 0.148 0.000 1.202 103 W HN 0.278 nan 8.180 nan 0.000 0.528 104 P HA 0.047 nan 4.420 nan 0.000 0.262 104 P C -0.547 176.464 177.300 -0.482 0.000 1.455 104 P CA 0.287 63.177 63.100 -0.350 0.000 1.217 104 P CB 0.249 31.713 31.700 -0.392 0.000 1.625 105 V N 3.551 123.157 119.914 -0.513 0.000 2.385 105 V HA 0.528 4.648 4.120 0.000 0.000 0.277 105 V C 0.166 176.075 176.094 -0.308 0.000 1.012 105 V CA -0.690 61.304 62.300 -0.510 0.000 0.832 105 V CB 1.522 32.726 31.823 -1.033 0.000 1.028 105 V HN 0.548 nan 8.190 nan 0.000 0.436 106 A N 5.366 128.104 122.820 -0.136 0.000 2.318 106 A HA 0.886 5.206 4.320 0.000 0.000 0.317 106 A C -1.116 176.468 177.584 0.000 0.000 1.159 106 A CA -0.535 51.466 52.037 -0.060 0.000 0.799 106 A CB 1.181 20.276 19.000 0.159 0.000 1.194 106 A HN 0.618 nan 8.150 nan 0.000 0.479 107 L N 2.632 123.728 121.223 -0.213 0.000 2.276 107 L HA 0.438 4.778 4.340 0.000 0.000 0.286 107 L C -1.228 175.495 176.870 -0.245 0.000 1.061 107 L CA 0.211 54.917 54.840 -0.223 0.000 0.807 107 L CB 0.373 42.218 42.059 -0.357 0.000 1.177 107 L HN 0.591 nan 8.230 nan 0.000 0.429 108 Y N 5.244 125.484 120.300 -0.101 0.000 2.464 108 Y HA 0.531 5.081 4.550 0.000 0.000 0.326 108 Y C -0.455 175.449 175.900 0.006 0.000 0.969 108 Y CA -0.641 57.431 58.100 -0.046 0.000 1.270 108 Y CB 0.794 39.238 38.460 -0.026 0.000 1.103 108 Y HN 0.310 nan 8.280 nan 0.000 0.491 109 L N 3.300 124.550 121.223 0.045 0.000 2.322 109 L HA 0.707 5.047 4.340 0.000 0.000 0.281 109 L C -0.119 176.868 176.870 0.196 0.000 1.014 109 L CA -0.680 54.207 54.840 0.079 0.000 0.815 109 L CB 1.946 43.891 42.059 -0.190 0.000 1.247 109 L HN 0.412 nan 8.230 nan 0.000 0.421 110 T N 2.417 117.169 114.554 0.329 0.000 2.855 110 T HA 0.459 4.809 4.350 0.000 0.000 0.281 110 T C -2.620 172.320 174.700 0.399 0.000 1.007 110 T CA -1.533 60.761 62.100 0.324 0.000 1.009 110 T CB 2.045 71.017 68.868 0.173 0.000 0.983 110 T HN 0.272 nan 8.240 nan 0.000 0.455 111 P HA 0.293 nan 4.420 nan 0.000 0.280 111 P C -0.469 176.741 177.300 -0.150 0.000 1.244 111 P CA -0.662 62.288 63.100 -0.251 0.000 0.784 111 P CB 0.514 32.074 31.700 -0.234 0.000 0.913 112 V N 0.339 120.126 119.914 -0.212 0.000 2.686 112 V HA 0.245 4.365 4.120 0.000 0.000 0.295 112 V C 1.749 177.778 176.094 -0.109 0.000 1.057 112 V CA -0.045 62.189 62.300 -0.111 0.000 1.012 112 V CB 0.914 32.682 31.823 -0.092 0.000 1.006 112 V HN 0.599 nan 8.190 nan 0.000 0.477 113 S N 2.355 118.015 115.700 -0.067 0.000 2.413 113 S HA -0.273 4.197 4.470 0.000 0.000 0.237 113 S C 2.105 176.669 174.600 -0.060 0.000 1.044 113 S CA 2.494 60.659 58.200 -0.058 0.000 1.024 113 S CB -0.480 62.696 63.200 -0.040 0.000 0.829 113 S HN 1.242 nan 8.310 nan 0.000 0.475 114 S N 0.682 116.346 115.700 -0.060 0.000 2.400 114 S HA 0.092 4.562 4.470 0.000 0.000 0.232 114 S C 0.994 175.552 174.600 -0.070 0.000 1.025 114 S CA 0.925 59.095 58.200 -0.051 0.000 0.993 114 S CB -0.896 62.276 63.200 -0.047 0.000 0.808 114 S HN 0.806 nan 8.310 nan 0.000 0.478 115 A N -0.387 122.361 122.820 -0.121 0.000 2.407 115 A HA 0.524 4.844 4.320 0.000 0.000 0.257 115 A C 1.313 178.849 177.584 -0.080 0.000 1.131 115 A CA 0.376 52.331 52.037 -0.138 0.000 0.803 115 A CB -0.495 18.356 19.000 -0.249 0.000 1.083 115 A HN 0.712 nan 8.150 nan 0.000 0.512 116 G N -2.532 106.231 108.800 -0.061 0.000 3.198 116 G HA2 0.451 4.411 3.960 0.000 0.000 0.212 116 G HA3 0.451 4.411 3.960 0.000 0.000 0.212 116 G C 0.601 175.492 174.900 -0.014 0.000 1.467 116 G CA 1.106 46.188 45.100 -0.029 0.000 0.740 116 G HN 1.478 nan 8.290 nan 0.000 0.930 117 G N 0.029 108.827 108.800 -0.004 0.000 2.581 117 G HA2 0.387 4.347 3.960 0.000 0.000 0.194 117 G HA3 0.387 4.347 3.960 0.000 0.000 0.194 117 G C -0.514 174.402 174.900 0.026 0.000 1.814 117 G CA 0.505 45.613 45.100 0.013 0.000 0.745 117 G HN 0.509 nan 8.290 nan 0.000 0.802 118 V N 3.053 122.988 119.914 0.035 0.000 2.359 118 V HA 0.394 4.514 4.120 0.000 0.000 0.248 118 V C 1.549 177.681 176.094 0.063 0.000 1.091 118 V CA 0.525 62.857 62.300 0.053 0.000 1.103 118 V CB -0.010 31.844 31.823 0.052 0.000 1.176 118 V HN 0.686 nan 8.190 nan 0.000 0.488 119 A N 5.978 128.852 122.820 0.090 0.000 1.874 119 A HA 0.223 4.543 4.320 0.000 0.000 0.214 119 A C 0.898 178.595 177.584 0.188 0.000 1.189 119 A CA 0.950 53.062 52.037 0.125 0.000 0.615 119 A CB 0.053 19.165 19.000 0.187 0.000 0.830 119 A HN 0.614 nan 8.150 nan 0.000 0.443 120 I N -0.492 120.188 120.570 0.183 0.000 2.569 120 I HA 0.328 4.498 4.170 0.000 0.000 0.296 120 I C -0.302 175.879 176.117 0.105 0.000 1.028 120 I CA -0.998 60.389 61.300 0.145 0.000 1.082 120 I CB 2.149 40.226 38.000 0.128 0.000 1.264 120 I HN -0.031 nan 8.210 nan 0.000 0.429 121 K N 2.832 123.289 120.400 0.095 0.000 2.332 121 K HA 0.430 4.750 4.320 0.000 0.000 0.246 121 K C 0.511 177.164 176.600 0.089 0.000 1.066 121 K CA -0.065 56.274 56.287 0.087 0.000 0.898 121 K CB 0.384 32.936 32.500 0.087 0.000 1.192 121 K HN 0.689 nan 8.250 nan 0.000 0.509 122 A N -0.247 122.625 122.820 0.088 0.000 2.500 122 A HA 0.392 4.712 4.320 0.000 0.000 0.267 122 A C 0.566 178.220 177.584 0.116 0.000 1.290 122 A CA 0.530 52.621 52.037 0.091 0.000 0.928 122 A CB -0.313 18.730 19.000 0.072 0.000 1.066 122 A HN 0.570 nan 8.150 nan 0.000 0.516 123 G N -0.012 108.872 108.800 0.142 0.000 5.473 123 G HA2 0.365 4.325 3.960 0.000 0.000 0.206 123 G HA3 0.365 4.325 3.960 0.000 0.000 0.206 123 G C -0.048 175.003 174.900 0.252 0.000 0.904 123 G CA 0.517 45.732 45.100 0.193 0.000 0.697 123 G HN 0.707 nan 8.290 nan 0.000 0.279 124 S N -0.501 115.331 115.700 0.220 0.000 2.766 124 S HA 0.846 5.316 4.470 0.000 0.000 0.307 124 S C -0.555 174.038 174.600 -0.011 0.000 1.121 124 S CA -0.937 57.358 58.200 0.159 0.000 0.980 124 S CB 2.177 65.429 63.200 0.087 0.000 1.159 124 S HN 0.663 nan 8.310 nan 0.000 0.546 125 L N 0.970 122.023 121.223 -0.284 0.000 2.292 125 L HA 0.522 4.862 4.340 0.000 0.000 0.284 125 L C 0.287 177.001 176.870 -0.261 0.000 1.065 125 L CA -0.281 54.138 54.840 -0.703 0.000 0.806 125 L CB 0.020 41.603 42.059 -0.792 0.000 1.175 125 L HN 0.876 nan 8.230 nan 0.000 0.431 126 I N 3.378 123.818 120.570 -0.217 0.000 2.522 126 I HA 0.278 4.448 4.170 0.000 0.000 0.240 126 I C 0.901 177.122 176.117 0.173 0.000 1.078 126 I CA 0.756 62.056 61.300 -0.001 0.000 1.422 126 I CB -0.057 37.930 38.000 -0.022 0.000 1.188 126 I HN 0.747 nan 8.210 nan 0.000 0.442 127 A N -0.173 122.725 122.820 0.130 0.000 2.525 127 A HA 0.750 5.070 4.320 0.000 0.000 0.291 127 A C -1.294 176.405 177.584 0.193 0.000 1.268 127 A CA -0.304 51.943 52.037 0.349 0.000 0.712 127 A CB 1.881 21.109 19.000 0.380 0.000 1.320 127 A HN -0.120 nan 8.150 nan 0.000 0.456 128 V N 1.311 121.428 119.914 0.337 0.000 2.658 128 V HA 0.242 4.362 4.120 0.000 0.000 0.259 128 V C -1.005 175.266 176.094 0.295 0.000 0.933 128 V CA 0.008 62.455 62.300 0.244 0.000 0.871 128 V CB 0.589 32.549 31.823 0.228 0.000 1.062 128 V HN 0.624 nan 8.190 nan 0.000 0.479 129 L N 4.459 125.860 121.223 0.297 0.000 2.360 129 L HA 0.500 4.840 4.340 0.000 0.000 0.276 129 L C -0.182 176.968 176.870 0.467 0.000 1.121 129 L CA 0.052 55.088 54.840 0.327 0.000 0.845 129 L CB 0.866 43.082 42.059 0.260 0.000 1.143 129 L HN 0.394 nan 8.230 nan 0.000 0.452 130 I N 4.881 125.682 120.570 0.386 0.000 2.321 130 I HA 0.270 4.440 4.170 0.000 0.000 0.291 130 I C -0.149 176.225 176.117 0.428 0.000 0.998 130 I CA -0.427 61.093 61.300 0.367 0.000 1.227 130 I CB 1.847 39.977 38.000 0.217 0.000 1.368 130 I HN 0.498 nan 8.210 nan 0.000 0.466 131 L N 7.220 128.702 121.223 0.432 0.000 2.276 131 L HA 0.451 4.791 4.340 0.000 0.000 0.286 131 L C -0.061 176.916 176.870 0.179 0.000 1.061 131 L CA -0.514 54.465 54.840 0.233 0.000 0.807 131 L CB 0.709 42.669 42.059 -0.166 0.000 1.177 131 L HN 0.590 nan 8.230 nan 0.000 0.429 132 R N 4.560 125.133 120.500 0.122 0.000 2.338 132 R HA 0.353 4.693 4.340 0.000 0.000 0.317 132 R C -1.038 175.236 176.300 -0.045 0.000 0.968 132 R CA -0.356 55.786 56.100 0.071 0.000 0.849 132 R CB 1.085 31.415 30.300 0.050 0.000 1.128 132 R HN 0.655 nan 8.270 nan 0.000 0.448 133 Q N 3.344 123.112 119.800 -0.053 0.000 2.340 133 Q HA 0.419 4.759 4.340 0.000 0.000 0.268 133 Q C -1.267 174.641 176.000 -0.152 0.000 1.031 133 Q CA -0.451 55.188 55.803 -0.272 0.000 0.804 133 Q CB 2.023 30.412 28.738 -0.582 0.000 1.286 133 Q HN 0.959 nan 8.270 nan 0.000 0.448 134 T N 0.530 114.980 114.554 -0.174 0.000 2.618 134 T HA 0.770 5.120 4.350 0.000 0.000 0.286 134 T C -0.850 173.747 174.700 -0.171 0.000 1.027 134 T CA -0.635 61.395 62.100 -0.116 0.000 1.063 134 T CB 1.448 70.306 68.868 -0.017 0.000 1.440 134 T HN 0.795 nan 8.240 nan 0.000 0.505 135 N N -1.270 117.325 118.700 -0.175 0.000 3.348 135 N HA 0.191 4.931 4.740 0.000 0.000 0.233 135 N C -1.191 174.174 175.510 -0.242 0.000 1.440 135 N CA -0.712 52.113 53.050 -0.375 0.000 0.887 135 N CB 0.101 38.477 38.487 -0.186 0.000 1.410 135 N HN 0.881 nan 8.380 nan 0.000 0.502 136 N N -1.532 116.994 118.700 -0.290 0.000 2.389 136 N HA 0.076 4.816 4.740 0.000 0.000 0.237 136 N C -0.567 175.012 175.510 0.115 0.000 1.148 136 N CA -0.356 52.682 53.050 -0.020 0.000 0.854 136 N CB 0.036 38.546 38.487 0.038 0.000 1.115 136 N HN 0.472 nan 8.380 nan 0.000 0.492 137 Y N 1.304 121.573 120.300 -0.051 0.000 2.678 137 Y HA 0.246 4.796 4.550 0.000 0.000 0.274 137 Y C 0.164 176.064 175.900 0.001 0.000 1.114 137 Y CA 0.248 58.343 58.100 -0.009 0.000 1.274 137 Y CB 0.443 38.910 38.460 0.012 0.000 1.438 137 Y HN 0.223 nan 8.280 nan 0.000 0.493 138 N N -1.556 117.130 118.700 -0.023 0.000 3.387 138 N HA 0.089 4.829 4.740 0.000 0.000 0.322 138 N C 0.010 175.482 175.510 -0.062 0.000 1.588 138 N CA 0.253 53.235 53.050 -0.113 0.000 0.778 138 N CB 0.539 38.950 38.487 -0.126 0.000 1.883 138 N HN -0.016 nan 8.380 nan 0.000 0.628 139 S N -1.351 114.304 115.700 -0.075 0.000 2.803 139 S HA 0.022 4.492 4.470 0.000 0.000 0.226 139 S C -0.275 174.232 174.600 -0.155 0.000 0.962 139 S CA -0.096 58.050 58.200 -0.091 0.000 0.968 139 S CB -0.902 62.251 63.200 -0.078 0.000 0.786 139 S HN 0.410 nan 8.310 nan 0.000 0.527 140 D N 3.064 123.371 120.400 -0.154 0.000 2.401 140 D HA 0.273 4.913 4.640 0.000 0.000 0.254 140 D C -0.625 175.393 176.300 -0.470 0.000 1.192 140 D CA 0.662 54.457 54.000 -0.341 0.000 0.885 140 D CB 0.546 41.309 40.800 -0.062 0.000 1.147 140 D HN 0.297 nan 8.370 nan 0.000 0.478 141 D N 3.855 123.752 120.400 -0.839 0.000 2.375 141 D HA 0.149 4.789 4.640 0.000 0.000 0.241 141 D C -1.236 174.675 176.300 -0.649 0.000 1.361 141 D CA -0.384 53.298 54.000 -0.529 0.000 0.995 141 D CB 0.086 40.716 40.800 -0.284 0.000 1.312 141 D HN 0.140 nan 8.370 nan 0.000 0.576 142 F N 0.541 120.518 119.950 0.045 0.000 2.594 142 F HA 0.448 4.975 4.527 0.000 0.000 0.335 142 F C 0.774 176.641 175.800 0.112 0.000 1.058 142 F CA -0.849 57.190 58.000 0.065 0.000 0.981 142 F CB 1.739 40.796 39.000 0.095 0.000 1.289 142 F HN -0.027 nan 8.300 nan 0.000 0.490 143 Q N 1.699 121.664 119.800 0.276 0.000 2.700 143 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 143 Q C -1.483 174.594 176.000 0.128 0.000 1.033 143 Q CA -0.537 55.382 55.803 0.193 0.000 0.804 143 Q CB 0.713 29.512 28.738 0.102 0.000 1.164 143 Q HN 0.419 nan 8.270 nan 0.000 0.500 144 F N 1.595 121.521 119.950 -0.040 0.000 2.506 144 F HA -0.001 4.526 4.527 0.000 0.000 0.353 144 F C 0.600 176.184 175.800 -0.360 0.000 1.194 144 F CA -0.126 57.746 58.000 -0.213 0.000 1.048 144 F CB -0.180 38.756 39.000 -0.106 0.000 1.160 144 F HN 0.110 nan 8.300 nan 0.000 0.598 145 V N 2.814 122.530 119.914 -0.329 0.000 2.953 145 V HA 0.300 4.420 4.120 0.000 0.000 0.304 145 V C -0.396 175.351 176.094 -0.579 0.000 1.073 145 V CA -0.761 61.388 62.300 -0.253 0.000 1.064 145 V CB 0.971 32.719 31.823 -0.125 0.000 1.047 145 V HN 0.660 nan 8.190 nan 0.000 0.478 146 W N 0.707 122.064 121.300 0.094 0.000 3.217 146 W HA 0.548 5.208 4.660 0.000 0.000 0.323 146 W C -0.626 175.933 176.519 0.067 0.000 1.216 146 W CA -0.565 56.834 57.345 0.090 0.000 1.194 146 W CB 1.348 30.891 29.460 0.138 0.000 1.397 146 W HN 0.305 nan 8.180 nan 0.000 0.537 147 N N 2.720 121.588 118.700 0.280 0.000 2.491 147 N HA 0.362 5.102 4.740 0.000 0.000 0.274 147 N C -1.235 174.355 175.510 0.133 0.000 1.023 147 N CA -0.484 52.655 53.050 0.148 0.000 0.902 147 N CB 1.772 40.377 38.487 0.197 0.000 1.267 147 N HN 0.215 nan 8.380 nan 0.000 0.503 148 I N 2.835 123.407 120.570 0.003 0.000 2.371 148 I HA 0.290 4.460 4.170 0.000 0.000 0.290 148 I C -0.257 175.762 176.117 -0.163 0.000 1.028 148 I CA -0.192 61.096 61.300 -0.021 0.000 1.345 148 I CB -0.357 37.628 38.000 -0.025 0.000 1.407 148 I HN 0.318 nan 8.210 nan 0.000 0.501 149 Y N 3.405 123.606 120.300 -0.165 0.000 2.536 149 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 149 Y C 0.220 176.109 175.900 -0.019 0.000 1.000 149 Y CA -1.121 56.917 58.100 -0.104 0.000 1.051 149 Y CB 2.025 40.385 38.460 -0.166 0.000 1.259 149 Y HN 0.600 nan 8.280 nan 0.000 0.468 150 A N 1.974 124.900 122.820 0.176 0.000 2.273 150 A HA 0.395 4.715 4.320 0.000 0.000 0.315 150 A C 0.066 177.748 177.584 0.163 0.000 1.256 150 A CA -0.731 51.385 52.037 0.132 0.000 0.851 150 A CB 0.193 19.236 19.000 0.072 0.000 1.172 150 A HN 0.875 nan 8.150 nan 0.000 0.508 151 N N 1.851 120.650 118.700 0.164 0.000 2.521 151 N HA -0.048 4.692 4.740 0.000 0.000 0.188 151 N C -0.209 175.358 175.510 0.095 0.000 1.146 151 N CA 0.494 53.628 53.050 0.141 0.000 0.893 151 N CB 0.135 38.698 38.487 0.127 0.000 0.975 151 N HN 0.860 nan 8.380 nan 0.000 0.451 152 N N 0.116 118.867 118.700 0.085 0.000 2.229 152 N HA 0.145 4.885 4.740 0.000 0.000 0.298 152 N C -1.450 174.101 175.510 0.068 0.000 1.114 152 N CA -0.492 52.598 53.050 0.066 0.000 0.776 152 N CB 1.553 40.072 38.487 0.053 0.000 1.501 152 N HN -0.242 nan 8.380 nan 0.000 0.474 153 D N 1.085 121.523 120.400 0.064 0.000 2.343 153 D HA 0.156 4.796 4.640 0.000 0.000 0.255 153 D C 0.429 176.770 176.300 0.069 0.000 1.187 153 D CA -0.041 54.000 54.000 0.068 0.000 0.875 153 D CB 1.635 42.472 40.800 0.061 0.000 1.136 153 D HN 0.225 nan 8.370 nan 0.000 0.469 154 V N 2.427 122.393 119.914 0.086 0.000 2.904 154 V HA 0.380 4.500 4.120 0.000 0.000 0.305 154 V C 0.675 176.832 176.094 0.104 0.000 1.067 154 V CA -0.526 61.833 62.300 0.098 0.000 1.044 154 V CB 1.881 33.785 31.823 0.134 0.000 1.050 154 V HN 0.277 nan 8.190 nan 0.000 0.475 155 V N 2.106 122.078 119.914 0.097 0.000 3.049 155 V HA 0.478 4.598 4.120 0.000 0.000 0.309 155 V C -0.611 175.525 176.094 0.069 0.000 1.148 155 V CA -0.509 61.835 62.300 0.073 0.000 0.990 155 V CB 2.420 34.273 31.823 0.049 0.000 1.039 155 V HN 0.520 nan 8.190 nan 0.000 0.430 156 V N 3.137 123.073 119.914 0.035 0.000 2.468 156 V HA 0.282 4.402 4.120 0.000 0.000 0.256 156 V C -2.536 173.554 176.094 -0.008 0.000 0.998 156 V CA -1.592 60.714 62.300 0.009 0.000 1.114 156 V CB 0.758 32.556 31.823 -0.041 0.000 1.378 156 V HN 0.744 nan 8.190 nan 0.000 0.573 157 P HA -0.169 nan 4.420 nan 0.000 0.267 157 P C 0.569 177.857 177.300 -0.020 0.000 1.145 157 P CA 1.130 64.227 63.100 -0.006 0.000 0.753 157 P CB 0.304 31.999 31.700 -0.008 0.000 0.748 158 T N 2.116 116.662 114.554 -0.014 0.000 2.913 158 T HA 0.540 4.890 4.350 0.000 0.000 0.297 158 T C 0.450 175.123 174.700 -0.045 0.000 1.029 158 T CA 0.368 62.458 62.100 -0.016 0.000 1.104 158 T CB -0.031 68.845 68.868 0.013 0.000 0.964 158 T HN 0.479 nan 8.240 nan 0.000 0.532 159 G N 1.532 110.294 108.800 -0.064 0.000 2.866 159 G HA2 0.622 4.582 3.960 0.000 0.000 0.289 159 G HA3 0.622 4.582 3.960 0.000 0.000 0.289 159 G C 0.190 174.992 174.900 -0.163 0.000 1.396 159 G CA -0.385 44.635 45.100 -0.134 0.000 0.848 159 G HN 0.997 nan 8.290 nan 0.000 0.515 160 G N -0.972 107.662 108.800 -0.277 0.000 2.134 160 G HA2 0.229 4.189 3.960 0.000 0.000 0.246 160 G HA3 0.229 4.189 3.960 0.000 0.000 0.246 160 G C 0.583 175.453 174.900 -0.049 0.000 1.024 160 G CA 0.486 45.444 45.100 -0.237 0.000 0.895 160 G HN 0.689 nan 8.290 nan 0.000 0.420 161 c N 1.987 120.663 118.600 0.127 0.000 2.580 161 c HA 0.206 4.776 4.570 0.000 0.000 0.371 161 c C 1.006 175.021 174.090 -0.125 0.000 1.308 161 c CA -0.459 55.879 56.329 0.015 0.000 2.428 161 c CB 0.995 43.561 42.510 0.094 0.000 2.529 161 c HN 0.845 nan 8.230 nan 0.000 0.657 162 D N 0.697 120.941 120.400 -0.259 0.000 2.349 162 D HA 0.186 4.826 4.640 0.000 0.000 0.266 162 D C -0.272 175.897 176.300 -0.219 0.000 1.293 162 D CA 0.125 53.934 54.000 -0.318 0.000 0.926 162 D CB 0.426 40.837 40.800 -0.649 0.000 1.090 162 D HN 0.282 nan 8.370 nan 0.000 0.502 163 V N 4.329 124.114 119.914 -0.215 0.000 2.276 163 V HA 0.126 4.246 4.120 0.000 0.000 0.249 163 V C 0.304 176.322 176.094 -0.126 0.000 1.160 163 V CA -0.445 61.715 62.300 -0.233 0.000 1.042 163 V CB 0.230 31.841 31.823 -0.352 0.000 1.224 163 V HN 0.501 nan 8.190 nan 0.000 0.496 164 S N 3.875 119.544 115.700 -0.052 0.000 2.499 164 S HA 0.722 5.192 4.470 0.000 0.000 0.275 164 S C 0.350 174.944 174.600 -0.011 0.000 1.257 164 S CA -0.223 57.975 58.200 -0.005 0.000 1.050 164 S CB 1.188 64.428 63.200 0.066 0.000 0.937 164 S HN 0.988 nan 8.310 nan 0.000 0.490 165 A N 3.957 126.767 122.820 -0.017 0.000 2.604 165 A HA 0.422 4.742 4.320 0.000 0.000 0.285 165 A C 0.766 178.342 177.584 -0.014 0.000 1.095 165 A CA -0.772 51.255 52.037 -0.016 0.000 0.842 165 A CB 0.587 19.570 19.000 -0.028 0.000 1.385 165 A HN 0.778 nan 8.150 nan 0.000 0.404 166 R N 1.050 121.547 120.500 -0.006 0.000 2.248 166 R HA -0.202 4.138 4.340 0.000 0.000 0.236 166 R C -0.017 176.277 176.300 -0.009 0.000 1.111 166 R CA 2.544 58.641 56.100 -0.005 0.000 0.894 166 R CB -0.317 29.982 30.300 -0.002 0.000 0.905 166 R HN 0.953 nan 8.270 nan 0.000 0.426 167 D N -3.814 116.579 120.400 -0.010 0.000 2.926 167 D HA -0.058 4.582 4.640 0.000 0.000 0.272 167 D C -0.899 175.394 176.300 -0.012 0.000 1.172 167 D CA -0.596 53.396 54.000 -0.012 0.000 0.731 167 D CB 0.614 41.408 40.800 -0.009 0.000 1.282 167 D HN 0.011 nan 8.370 nan 0.000 0.430 168 V N 1.043 120.949 119.914 -0.014 0.000 2.725 168 V HA 0.075 4.195 4.120 0.000 0.000 0.283 168 V C -0.092 175.995 176.094 -0.011 0.000 0.977 168 V CA 1.115 63.405 62.300 -0.016 0.000 1.184 168 V CB -1.116 30.699 31.823 -0.014 0.000 0.863 168 V HN 0.628 nan 8.190 nan 0.000 0.459 169 T N 6.653 121.200 114.554 -0.013 0.000 2.918 169 T HA 0.420 4.770 4.350 0.000 0.000 0.302 169 T C 0.019 174.716 174.700 -0.005 0.000 1.045 169 T CA -0.307 61.789 62.100 -0.006 0.000 1.114 169 T CB 1.421 70.286 68.868 -0.005 0.000 0.965 169 T HN 0.606 nan 8.240 nan 0.000 0.540 170 V N 2.387 122.304 119.914 0.006 0.000 2.713 170 V HA 0.474 4.594 4.120 0.000 0.000 0.307 170 V C 0.393 176.502 176.094 0.025 0.000 1.052 170 V CA -0.803 61.504 62.300 0.012 0.000 0.967 170 V CB 1.974 33.808 31.823 0.019 0.000 1.019 170 V HN 0.960 nan 8.190 nan 0.000 0.459 171 T N 4.406 118.980 114.554 0.034 0.000 2.779 171 T HA 0.529 4.879 4.350 0.000 0.000 0.280 171 T C -0.173 174.603 174.700 0.126 0.000 0.987 171 T CA -0.430 61.718 62.100 0.081 0.000 0.966 171 T CB 0.819 69.722 68.868 0.058 0.000 0.933 171 T HN 0.399 nan 8.240 nan 0.000 0.442 172 L N 6.202 127.502 121.223 0.129 0.000 2.601 172 L HA 0.119 4.459 4.340 0.000 0.000 0.277 172 L C -1.149 175.814 176.870 0.156 0.000 1.219 172 L CA -1.293 53.609 54.840 0.104 0.000 0.915 172 L CB -0.204 41.892 42.059 0.061 0.000 1.160 172 L HN 0.403 nan 8.230 nan 0.000 0.494 173 P HA 0.022 nan 4.420 nan 0.000 0.310 173 P C -0.517 176.821 177.300 0.063 0.000 1.309 173 P CA -0.254 62.932 63.100 0.144 0.000 0.753 173 P CB 0.286 32.039 31.700 0.089 0.000 1.491 174 D N -4.214 116.221 120.400 0.060 0.000 9.143 174 D HA -0.226 4.414 4.640 0.000 0.000 0.348 174 D C 0.671 176.907 176.300 -0.105 0.000 2.867 174 D CA 0.694 54.725 54.000 0.051 0.000 2.085 174 D CB -1.565 39.253 40.800 0.030 0.000 1.165 174 D HN 0.351 nan 8.370 nan 0.000 1.153 175 Y N -0.241 119.926 120.300 -0.221 0.000 2.184 175 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 175 Y C -0.869 174.741 175.900 -0.483 0.000 1.129 175 Y CA 1.235 59.145 58.100 -0.317 0.000 1.144 175 Y CB -1.239 37.133 38.460 -0.145 0.000 0.995 175 Y HN 0.288 nan 8.280 nan 0.000 0.513 176 P HA 0.129 nan 4.420 nan 0.000 0.244 176 P C -0.106 177.043 177.300 -0.251 0.000 1.723 176 P CA 0.689 63.694 63.100 -0.159 0.000 1.110 176 P CB -0.051 31.609 31.700 -0.068 0.000 1.972 177 G N -0.050 108.445 108.800 -0.508 0.000 2.530 177 G HA2 0.506 4.466 3.960 0.000 0.000 0.316 177 G HA3 0.506 4.466 3.960 0.000 0.000 0.316 177 G C -1.237 173.687 174.900 0.039 0.000 1.298 177 G CA -0.693 44.207 45.100 -0.333 0.000 0.948 177 G HN 0.283 nan 8.290 nan 0.000 0.486 178 S N 0.493 116.268 115.700 0.125 0.000 2.428 178 S HA 0.279 4.749 4.470 0.000 0.000 0.269 178 S C -0.765 173.888 174.600 0.088 0.000 1.026 178 S CA -0.355 57.922 58.200 0.129 0.000 1.019 178 S CB 0.487 63.734 63.200 0.078 0.000 1.191 178 S HN 1.711 nan 8.310 nan 0.000 0.429 179 V N 3.205 123.171 119.914 0.087 0.000 2.260 179 V HA 0.633 4.753 4.120 0.000 0.000 0.263 179 V C -2.454 173.662 176.094 0.037 0.000 1.036 179 V CA -2.131 60.202 62.300 0.055 0.000 0.874 179 V CB 0.451 32.305 31.823 0.052 0.000 1.116 179 V HN 0.652 nan 8.190 nan 0.000 0.454 180 P HA 0.088 nan 4.420 nan 0.000 0.255 180 P C 0.110 177.420 177.300 0.017 0.000 1.173 180 P CA 0.593 63.709 63.100 0.026 0.000 0.780 180 P CB 0.630 32.346 31.700 0.026 0.000 0.758 181 I N 6.648 127.224 120.570 0.010 0.000 2.416 181 I HA 0.132 4.302 4.170 0.000 0.000 0.288 181 I C -1.800 174.319 176.117 0.003 0.000 1.051 181 I CA -2.306 58.996 61.300 0.003 0.000 1.375 181 I CB 0.358 38.354 38.000 -0.007 0.000 1.407 181 I HN 0.105 nan 8.210 nan 0.000 0.516 182 P HA 0.332 nan 4.420 nan 0.000 0.271 182 P C -0.973 176.328 177.300 0.002 0.000 1.226 182 P CA -0.015 63.087 63.100 0.003 0.000 0.765 182 P CB 0.561 32.263 31.700 0.004 0.000 0.835 183 L N 2.394 123.619 121.223 0.003 0.000 2.639 183 L HA 0.448 4.788 4.340 0.000 0.000 0.264 183 L C -0.497 176.379 176.870 0.011 0.000 0.948 183 L CA -0.056 54.786 54.840 0.004 0.000 0.912 183 L CB 2.279 44.334 42.059 -0.006 0.000 1.294 183 L HN 0.305 nan 8.230 nan 0.000 0.412 184 T N 2.704 117.276 114.554 0.031 0.000 2.906 184 T HA 0.880 5.230 4.350 0.000 0.000 0.295 184 T C -1.668 173.089 174.700 0.095 0.000 1.075 184 T CA -0.450 61.684 62.100 0.057 0.000 1.005 184 T CB 1.881 70.785 68.868 0.061 0.000 1.136 184 T HN 0.235 nan 8.240 nan 0.000 0.498 185 V N 4.679 124.675 119.914 0.137 0.000 2.789 185 V HA 0.571 4.691 4.120 0.000 0.000 0.300 185 V C -1.437 174.791 176.094 0.223 0.000 1.184 185 V CA -0.903 61.483 62.300 0.144 0.000 0.930 185 V CB 1.491 33.381 31.823 0.112 0.000 1.041 185 V HN 0.988 nan 8.190 nan 0.000 0.430 186 Y N 2.174 122.482 120.300 0.014 0.000 2.609 186 Y HA 0.920 5.470 4.550 0.000 0.000 0.342 186 Y C -0.413 175.502 175.900 0.025 0.000 1.058 186 Y CA -1.041 57.071 58.100 0.020 0.000 1.055 186 Y CB 1.492 39.958 38.460 0.010 0.000 1.292 186 Y HN 0.534 nan 8.280 nan 0.000 0.476 187 c N 0.450 119.078 118.600 0.046 0.000 2.630 187 c HA 0.784 5.354 4.570 0.000 0.000 0.346 187 c C 1.569 175.667 174.090 0.013 0.000 1.245 187 c CA -0.092 56.215 56.329 -0.037 0.000 1.804 187 c CB 1.302 43.838 42.510 0.045 0.000 2.279 187 c HN 1.115 nan 8.230 nan 0.000 0.498 188 A N 0.100 122.905 122.820 -0.026 0.000 2.015 188 A HA 0.032 4.352 4.320 0.000 0.000 0.219 188 A C 0.702 178.303 177.584 0.028 0.000 1.163 188 A CA 1.661 53.700 52.037 0.004 0.000 0.646 188 A CB -0.108 18.875 19.000 -0.029 0.000 0.806 188 A HN 0.744 nan 8.150 nan 0.000 0.448 189 K N 0.084 120.503 120.400 0.031 0.000 2.541 189 K HA 0.246 4.566 4.320 0.000 0.000 0.250 189 K C -0.821 175.812 176.600 0.056 0.000 0.950 189 K CA -0.252 56.058 56.287 0.038 0.000 0.805 189 K CB 1.603 34.117 32.500 0.024 0.000 1.166 189 K HN 0.070 nan 8.250 nan 0.000 0.430 190 S N 3.648 119.383 115.700 0.058 0.000 2.780 190 S HA -0.100 4.370 4.470 0.000 0.000 0.339 190 S C -0.142 174.494 174.600 0.060 0.000 1.183 190 S CA 0.264 58.501 58.200 0.062 0.000 1.358 190 S CB -0.464 62.767 63.200 0.052 0.000 1.167 190 S HN 0.418 nan 8.310 nan 0.000 0.556 191 Q N 3.566 123.410 119.800 0.072 0.000 2.340 191 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 191 Q C -0.929 175.111 176.000 0.068 0.000 1.031 191 Q CA -1.134 54.716 55.803 0.078 0.000 0.804 191 Q CB 0.620 29.425 28.738 0.112 0.000 1.286 191 Q HN 0.397 nan 8.270 nan 0.000 0.448 192 N N 2.359 121.091 118.700 0.053 0.000 2.411 192 N HA 0.129 4.869 4.740 0.000 0.000 0.265 192 N C -1.070 174.443 175.510 0.005 0.000 1.266 192 N CA 0.454 53.523 53.050 0.032 0.000 0.889 192 N CB 0.376 38.881 38.487 0.030 0.000 1.069 192 N HN 0.534 nan 8.380 nan 0.000 0.476 193 L N 0.780 121.990 121.223 -0.021 0.000 2.304 193 L HA 0.835 5.175 4.340 0.000 0.000 0.268 193 L C 0.881 177.712 176.870 -0.066 0.000 1.010 193 L CA -0.765 54.016 54.840 -0.098 0.000 0.813 193 L CB 1.759 43.769 42.059 -0.080 0.000 1.315 193 L HN 0.600 nan 8.230 nan 0.000 0.445 194 G N -0.057 108.679 108.800 -0.106 0.000 2.677 194 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 194 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 194 G C -2.281 172.566 174.900 -0.088 0.000 1.435 194 G CA -0.308 44.755 45.100 -0.061 0.000 0.826 194 G HN 0.581 nan 8.290 nan 0.000 0.491 195 Y N -1.316 118.797 120.300 -0.311 0.000 2.620 195 Y HA 0.719 5.269 4.550 0.000 0.000 0.331 195 Y C -1.921 173.881 175.900 -0.163 0.000 1.173 195 Y CA -2.324 55.524 58.100 -0.420 0.000 1.076 195 Y CB 0.809 38.679 38.460 -0.984 0.000 1.336 195 Y HN 1.304 nan 8.280 nan 0.000 0.459 196 Y N 1.378 121.579 120.300 -0.166 0.000 2.524 196 Y HA 0.754 5.304 4.550 0.000 0.000 0.347 196 Y C -1.659 174.266 175.900 0.041 0.000 1.005 196 Y CA -2.592 55.414 58.100 -0.155 0.000 1.025 196 Y CB 1.543 39.947 38.460 -0.094 0.000 1.275 196 Y HN 0.754 nan 8.280 nan 0.000 0.460 197 L N 4.320 125.747 121.223 0.340 0.000 2.387 197 L HA 0.290 4.630 4.340 0.000 0.000 0.267 197 L C 0.131 177.284 176.870 0.472 0.000 1.197 197 L CA -0.502 54.546 54.840 0.346 0.000 1.070 197 L CB -0.479 41.791 42.059 0.351 0.000 1.349 197 L HN 0.750 nan 8.230 nan 0.000 0.422 198 S N 0.730 116.717 115.700 0.478 0.000 2.498 198 S HA 0.626 5.096 4.470 0.000 0.000 0.281 198 S C 0.477 175.283 174.600 0.342 0.000 1.265 198 S CA -0.144 58.338 58.200 0.470 0.000 1.071 198 S CB 1.468 64.983 63.200 0.525 0.000 0.894 198 S HN 0.695 nan 8.310 nan 0.000 0.491 199 G N 1.559 110.572 108.800 0.355 0.000 2.570 199 G HA2 0.612 4.572 3.960 0.000 0.000 0.310 199 G HA3 0.612 4.572 3.960 0.000 0.000 0.310 199 G C -1.445 173.601 174.900 0.244 0.000 1.266 199 G CA -0.748 44.574 45.100 0.370 0.000 0.825 199 G HN 0.664 nan 8.290 nan 0.000 0.483 200 T N 0.356 115.063 114.554 0.255 0.000 2.841 200 T HA 0.651 5.001 4.350 0.000 0.000 0.285 200 T C -0.301 174.419 174.700 0.033 0.000 0.991 200 T CA -0.208 61.948 62.100 0.094 0.000 0.966 200 T CB 1.672 70.588 68.868 0.080 0.000 0.962 200 T HN 0.627 nan 8.240 nan 0.000 0.438 201 T N 1.036 115.531 114.554 -0.098 0.000 2.937 201 T HA 0.678 5.028 4.350 0.000 0.000 0.283 201 T C -0.047 174.612 174.700 -0.069 0.000 1.012 201 T CA -0.578 61.432 62.100 -0.149 0.000 0.997 201 T CB 0.868 69.578 68.868 -0.263 0.000 1.136 201 T HN 0.608 nan 8.240 nan 0.000 0.551 202 A N 2.758 125.541 122.820 -0.062 0.000 3.154 202 A HA 0.611 4.931 4.320 0.000 0.000 0.310 202 A C -0.483 177.075 177.584 -0.042 0.000 1.093 202 A CA -0.423 51.592 52.037 -0.037 0.000 1.006 202 A CB -0.573 18.414 19.000 -0.022 0.000 1.084 202 A HN 0.859 nan 8.150 nan 0.000 0.549 203 D N -2.413 117.954 120.400 -0.055 0.000 3.024 203 D HA 0.277 4.917 4.640 0.000 0.000 0.354 203 D C 0.263 176.529 176.300 -0.056 0.000 1.431 203 D CA 0.259 54.230 54.000 -0.049 0.000 0.842 203 D CB 0.490 41.260 40.800 -0.049 0.000 1.437 203 D HN 0.201 nan 8.370 nan 0.000 0.507 204 A N -0.792 121.998 122.820 -0.050 0.000 2.348 204 A HA 0.524 4.844 4.320 0.000 0.000 0.224 204 A C 1.543 179.091 177.584 -0.060 0.000 1.227 204 A CA 0.946 52.953 52.037 -0.050 0.000 0.885 204 A CB -0.450 18.528 19.000 -0.037 0.000 0.933 204 A HN 0.623 nan 8.150 nan 0.000 0.506 205 G N -0.256 108.504 108.800 -0.067 0.000 2.985 205 G HA2 0.013 3.973 3.960 0.000 0.000 0.209 205 G HA3 0.013 3.973 3.960 0.000 0.000 0.209 205 G C 0.426 175.262 174.900 -0.108 0.000 1.165 205 G CA -0.083 44.973 45.100 -0.073 0.000 0.776 205 G HN 0.424 nan 8.290 nan 0.000 0.541 206 N N 0.556 119.178 118.700 -0.130 0.000 2.730 206 N HA -0.199 4.541 4.740 0.000 0.000 0.266 206 N C 1.058 176.405 175.510 -0.272 0.000 0.949 206 N CA 1.268 54.204 53.050 -0.190 0.000 0.829 206 N CB -0.648 37.749 38.487 -0.149 0.000 0.916 206 N HN 0.626 nan 8.380 nan 0.000 0.558 207 S N -2.115 113.403 115.700 -0.304 0.000 2.874 207 S HA 0.268 4.738 4.470 0.000 0.000 0.257 207 S C 0.092 174.494 174.600 -0.329 0.000 0.975 207 S CA -0.493 57.504 58.200 -0.338 0.000 1.326 207 S CB 0.150 63.266 63.200 -0.140 0.000 1.215 207 S HN 0.231 nan 8.310 nan 0.000 0.679 208 I N 3.267 123.650 120.570 -0.312 0.000 2.620 208 I HA 0.431 4.601 4.170 0.000 0.000 0.280 208 I C -0.767 175.274 176.117 -0.126 0.000 1.143 208 I CA -0.818 60.401 61.300 -0.135 0.000 1.163 208 I CB 0.089 38.050 38.000 -0.065 0.000 1.461 208 I HN 0.097 nan 8.210 nan 0.000 0.530 209 F N 2.386 122.325 119.950 -0.017 0.000 2.650 209 F HA -0.023 4.504 4.527 0.000 0.000 0.355 209 F C 1.830 177.611 175.800 -0.033 0.000 1.163 209 F CA 0.151 58.139 58.000 -0.018 0.000 1.374 209 F CB 0.115 39.106 39.000 -0.014 0.000 1.065 209 F HN 0.376 nan 8.300 nan 0.000 0.616 210 T N -1.020 113.619 114.554 0.143 0.000 2.833 210 T HA 0.191 4.541 4.350 0.000 0.000 0.312 210 T C -0.337 174.386 174.700 0.039 0.000 1.085 210 T CA -0.940 61.196 62.100 0.060 0.000 0.955 210 T CB 0.564 69.454 68.868 0.037 0.000 1.353 210 T HN 0.670 nan 8.240 nan 0.000 0.544 211 N N -0.613 118.091 118.700 0.007 0.000 2.399 211 N HA 0.269 5.009 4.740 0.000 0.000 0.280 211 N C -1.260 174.249 175.510 -0.001 0.000 1.008 211 N CA -0.605 52.435 53.050 -0.015 0.000 0.894 211 N CB 1.276 39.736 38.487 -0.045 0.000 1.273 211 N HN 0.552 nan 8.380 nan 0.000 0.486 212 T N 2.243 116.800 114.554 0.004 0.000 3.579 212 T HA 0.530 4.880 4.350 0.000 0.000 0.328 212 T C -0.391 174.321 174.700 0.020 0.000 1.481 212 T CA -0.338 61.771 62.100 0.014 0.000 1.144 212 T CB 0.028 68.906 68.868 0.017 0.000 1.205 212 T HN 0.608 nan 8.240 nan 0.000 0.812 213 A N 0.875 123.710 122.820 0.025 0.000 2.608 213 A HA 0.738 5.058 4.320 0.000 0.000 0.292 213 A C 0.553 178.174 177.584 0.061 0.000 1.066 213 A CA -0.673 51.395 52.037 0.051 0.000 0.676 213 A CB 1.060 20.095 19.000 0.058 0.000 1.277 213 A HN 0.290 nan 8.150 nan 0.000 0.413 214 S N -0.030 115.728 115.700 0.096 0.000 2.559 214 S HA 0.272 4.742 4.470 0.000 0.000 0.226 214 S C 0.073 174.775 174.600 0.171 0.000 1.000 214 S CA -0.271 57.986 58.200 0.096 0.000 0.948 214 S CB -0.407 62.835 63.200 0.070 0.000 0.870 214 S HN 0.690 nan 8.310 nan 0.000 0.497 215 F N 2.894 122.846 119.950 0.002 0.000 2.438 215 F HA 0.354 4.881 4.527 0.000 0.000 0.360 215 F C 0.670 176.473 175.800 0.004 0.000 1.118 215 F CA -0.452 57.550 58.000 0.003 0.000 1.164 215 F CB 0.323 39.325 39.000 0.003 0.000 1.131 215 F HN 0.176 nan 8.300 nan 0.000 0.527 216 S N 6.806 122.728 115.700 0.371 0.000 3.242 216 S HA -0.141 4.329 4.470 0.000 0.000 0.357 216 S C -2.185 172.377 174.600 -0.062 0.000 0.897 216 S CA -0.357 57.892 58.200 0.083 0.000 1.349 216 S CB -0.799 62.394 63.200 -0.013 0.000 0.981 216 S HN 0.647 nan 8.310 nan 0.000 0.558 217 P HA 0.213 nan 4.420 nan 0.000 0.248 217 P C 0.287 177.563 177.300 -0.040 0.000 1.550 217 P CA 0.342 63.427 63.100 -0.025 0.000 1.252 217 P CB -0.492 31.211 31.700 0.005 0.000 1.869 218 A N 4.175 126.949 122.820 -0.076 0.000 2.483 218 A HA 0.045 4.365 4.320 0.000 0.000 0.238 218 A C 0.541 178.098 177.584 -0.045 0.000 1.070 218 A CA -0.096 51.903 52.037 -0.065 0.000 0.770 218 A CB -0.053 18.889 19.000 -0.096 0.000 1.008 218 A HN 0.490 nan 8.150 nan 0.000 0.497 219 Q N 0.439 120.222 119.800 -0.028 0.000 2.288 219 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 219 Q C 0.786 176.771 176.000 -0.024 0.000 0.957 219 Q CA 0.610 56.402 55.803 -0.018 0.000 0.919 219 Q CB 1.181 29.917 28.738 -0.003 0.000 1.185 219 Q HN 1.549 nan 8.270 nan 0.000 0.408 220 G N 1.607 110.394 108.800 -0.023 0.000 2.353 220 G HA2 -0.196 3.764 3.960 0.000 0.000 0.294 220 G HA3 -0.196 3.764 3.960 0.000 0.000 0.294 220 G C -0.463 174.411 174.900 -0.042 0.000 1.077 220 G CA -0.223 44.862 45.100 -0.024 0.000 1.098 220 G HN 0.439 nan 8.290 nan 0.000 0.511 221 V N 0.596 120.477 119.914 -0.055 0.000 2.385 221 V HA 0.801 4.921 4.120 0.000 0.000 0.277 221 V C 0.839 176.880 176.094 -0.088 0.000 1.012 221 V CA 0.194 62.441 62.300 -0.088 0.000 0.832 221 V CB 0.952 32.708 31.823 -0.113 0.000 1.028 221 V HN 1.030 nan 8.190 nan 0.000 0.436 222 G N 3.005 111.759 108.800 -0.078 0.000 3.243 222 G HA2 0.845 4.805 3.960 0.000 0.000 0.248 222 G HA3 0.845 4.805 3.960 0.000 0.000 0.248 222 G C -1.243 173.624 174.900 -0.055 0.000 1.267 222 G CA -0.636 44.443 45.100 -0.035 0.000 0.906 222 G HN 0.424 nan 8.290 nan 0.000 0.592 223 V N -0.792 119.169 119.914 0.079 0.000 3.159 223 V HA 0.746 4.866 4.120 0.000 0.000 0.308 223 V C -0.930 175.344 176.094 0.300 0.000 1.190 223 V CA -0.627 61.724 62.300 0.085 0.000 1.037 223 V CB 2.130 33.938 31.823 -0.025 0.000 1.060 223 V HN 0.800 nan 8.190 nan 0.000 0.437 224 Q N 1.916 121.846 119.800 0.216 0.000 3.088 224 Q HA 0.401 4.741 4.340 0.000 0.000 0.205 224 Q C -1.368 174.736 176.000 0.173 0.000 0.782 224 Q CA -0.355 55.617 55.803 0.280 0.000 0.897 224 Q CB 1.043 29.882 28.738 0.170 0.000 1.495 224 Q HN 0.737 nan 8.270 nan 0.000 0.459 225 L N 0.973 122.293 121.223 0.160 0.000 2.453 225 L HA 0.323 4.663 4.340 0.000 0.000 0.274 225 L C 0.488 177.419 176.870 0.101 0.000 1.270 225 L CA 0.395 55.290 54.840 0.092 0.000 0.822 225 L CB 0.160 42.259 42.059 0.068 0.000 1.091 225 L HN 0.590 nan 8.230 nan 0.000 0.546 226 T N 0.048 114.650 114.554 0.079 0.000 3.933 226 T HA 0.231 4.581 4.350 0.000 0.000 0.357 226 T C -0.792 173.945 174.700 0.061 0.000 1.077 226 T CA -0.943 61.199 62.100 0.070 0.000 1.082 226 T CB 0.520 69.425 68.868 0.062 0.000 1.158 226 T HN 0.712 nan 8.240 nan 0.000 0.472 227 R N 4.270 124.808 120.500 0.064 0.000 2.429 227 R HA 0.388 4.729 4.340 0.000 0.000 0.302 227 R C -0.040 176.286 176.300 0.042 0.000 1.268 227 R CA -0.330 55.804 56.100 0.058 0.000 1.090 227 R CB -0.931 29.413 30.300 0.074 0.000 1.102 227 R HN 0.818 nan 8.270 nan 0.000 0.522 228 N N 2.058 120.780 118.700 0.036 0.000 2.608 228 N HA -0.240 4.500 4.740 0.000 0.000 0.273 228 N C 0.709 176.236 175.510 0.028 0.000 1.133 228 N CA 0.366 53.434 53.050 0.029 0.000 0.726 228 N CB -0.591 37.911 38.487 0.025 0.000 0.890 228 N HN 1.040 nan 8.380 nan 0.000 0.548 229 G N -0.204 108.614 108.800 0.030 0.000 2.990 229 G HA2 -0.382 3.578 3.960 0.000 0.000 0.225 229 G HA3 -0.382 3.578 3.960 0.000 0.000 0.225 229 G C 0.289 175.206 174.900 0.029 0.000 1.304 229 G CA 0.622 45.739 45.100 0.028 0.000 0.816 229 G HN 0.495 nan 8.290 nan 0.000 0.528 230 T N 3.192 117.763 114.554 0.028 0.000 2.775 230 T HA 0.505 4.855 4.350 0.000 0.000 0.281 230 T C 0.985 175.706 174.700 0.035 0.000 0.908 230 T CA 0.095 62.210 62.100 0.025 0.000 1.123 230 T CB 0.421 69.301 68.868 0.020 0.000 0.879 230 T HN 0.420 nan 8.240 nan 0.000 0.547 231 I N 3.303 123.895 120.570 0.037 0.000 2.836 231 I HA 0.215 4.385 4.170 0.000 0.000 0.285 231 I C 0.439 176.585 176.117 0.048 0.000 1.174 231 I CA -0.155 61.176 61.300 0.052 0.000 1.405 231 I CB 0.624 38.656 38.000 0.053 0.000 1.385 231 I HN 0.475 nan 8.210 nan 0.000 0.594 232 I N 6.681 127.296 120.570 0.075 0.000 2.411 232 I HA 0.299 4.469 4.170 0.000 0.000 0.284 232 I C -2.235 173.942 176.117 0.100 0.000 1.012 232 I CA -1.851 59.489 61.300 0.066 0.000 1.119 232 I CB 1.514 39.557 38.000 0.072 0.000 1.261 232 I HN 0.303 nan 8.210 nan 0.000 0.448 233 P HA 0.265 nan 4.420 nan 0.000 0.276 233 P C -0.200 177.110 177.300 0.016 0.000 1.252 233 P CA -0.315 62.780 63.100 -0.008 0.000 0.802 233 P CB 1.106 32.772 31.700 -0.057 0.000 1.035 234 A N 1.650 124.437 122.820 -0.055 0.000 2.455 234 A HA -0.019 4.301 4.320 0.000 0.000 0.244 234 A C 1.090 178.658 177.584 -0.027 0.000 1.099 234 A CA 0.194 52.251 52.037 0.034 0.000 0.786 234 A CB -1.120 17.833 19.000 -0.078 0.000 1.051 234 A HN 0.766 nan 8.150 nan 0.000 0.508 235 N N -0.833 117.839 118.700 -0.046 0.000 2.644 235 N HA -0.232 4.508 4.740 0.000 0.000 0.248 235 N C -0.154 175.219 175.510 -0.228 0.000 1.150 235 N CA 1.539 54.384 53.050 -0.342 0.000 0.727 235 N CB -0.922 37.370 38.487 -0.325 0.000 1.091 235 N HN 0.736 nan 8.380 nan 0.000 0.556 236 N N 0.713 119.361 118.700 -0.086 0.000 3.194 236 N HA 0.107 4.847 4.740 0.000 0.000 0.271 236 N C -0.895 174.554 175.510 -0.101 0.000 1.308 236 N CA -0.153 52.844 53.050 -0.089 0.000 1.042 236 N CB 0.516 38.961 38.487 -0.070 0.000 1.310 236 N HN -0.033 nan 8.380 nan 0.000 0.502 237 T N 0.822 115.334 114.554 -0.070 0.000 2.923 237 T HA 0.017 4.367 4.350 0.000 0.000 0.309 237 T C 0.062 174.613 174.700 -0.248 0.000 1.059 237 T CA 0.234 62.269 62.100 -0.107 0.000 1.133 237 T CB 0.383 69.246 68.868 -0.009 0.000 1.053 237 T HN 0.075 nan 8.240 nan 0.000 0.530 238 V N 2.495 122.119 119.914 -0.483 0.000 2.769 238 V HA 0.532 4.652 4.120 0.000 0.000 0.312 238 V C 0.369 176.319 176.094 -0.239 0.000 1.061 238 V CA -1.024 61.035 62.300 -0.402 0.000 0.931 238 V CB 2.141 33.628 31.823 -0.561 0.000 1.010 238 V HN 0.934 nan 8.190 nan 0.000 0.433 239 S N 1.657 117.298 115.700 -0.098 0.000 2.603 239 S HA 0.600 5.070 4.470 0.000 0.000 0.268 239 S C 0.391 175.011 174.600 0.033 0.000 1.317 239 S CA -0.090 58.093 58.200 -0.027 0.000 1.012 239 S CB 0.589 63.779 63.200 -0.018 0.000 0.926 239 S HN 0.616 nan 8.310 nan 0.000 0.539 240 L N 2.085 123.328 121.223 0.034 0.000 2.718 240 L HA 0.348 4.688 4.340 0.000 0.000 0.247 240 L C 1.653 178.541 176.870 0.031 0.000 1.028 240 L CA 0.186 55.054 54.840 0.047 0.000 1.031 240 L CB -1.157 40.931 42.059 0.047 0.000 1.910 240 L HN 0.951 nan 8.230 nan 0.000 0.526 241 G N 1.677 110.490 108.800 0.022 0.000 2.634 241 G HA2 -0.429 3.531 3.960 0.000 0.000 0.318 241 G HA3 -0.429 3.531 3.960 0.000 0.000 0.318 241 G C 0.530 175.448 174.900 0.030 0.000 1.207 241 G CA 0.367 45.480 45.100 0.023 0.000 0.987 241 G HN 0.661 nan 8.290 nan 0.000 0.547 242 A N -0.178 122.660 122.820 0.030 0.000 2.517 242 A HA 0.461 4.781 4.320 0.000 0.000 0.284 242 A C 0.279 177.889 177.584 0.044 0.000 1.195 242 A CA 1.065 53.123 52.037 0.035 0.000 0.873 242 A CB -0.403 18.614 19.000 0.029 0.000 1.055 242 A HN 1.679 nan 8.150 nan 0.000 0.538 243 V N 4.067 124.015 119.914 0.056 0.000 2.380 243 V HA 0.468 4.588 4.120 0.000 0.000 0.268 243 V C 1.002 177.155 176.094 0.098 0.000 1.008 243 V CA 0.137 62.484 62.300 0.078 0.000 0.823 243 V CB 0.544 32.413 31.823 0.078 0.000 1.053 243 V HN 0.967 nan 8.190 nan 0.000 0.446 244 G N 2.476 111.337 108.800 0.101 0.000 3.387 244 G HA2 0.208 4.168 3.960 0.000 0.000 0.195 244 G HA3 0.208 4.168 3.960 0.000 0.000 0.195 244 G C 1.277 176.296 174.900 0.198 0.000 1.853 244 G CA 0.861 46.029 45.100 0.115 0.000 0.879 244 G HN 0.551 nan 8.290 nan 0.000 0.651 245 T N -1.524 113.119 114.554 0.149 0.000 3.054 245 T HA 0.109 4.459 4.350 0.000 0.000 0.259 245 T C 1.168 175.798 174.700 -0.115 0.000 1.092 245 T CA 0.788 62.988 62.100 0.167 0.000 1.121 245 T CB -0.090 68.823 68.868 0.075 0.000 0.912 245 T HN 0.102 nan 8.240 nan 0.000 0.489 246 S N 2.696 118.352 115.700 -0.073 0.000 2.700 246 S HA 0.570 5.040 4.470 0.000 0.000 0.321 246 S C 0.663 175.178 174.600 -0.143 0.000 1.161 246 S CA -0.539 57.575 58.200 -0.145 0.000 1.078 246 S CB -0.215 62.949 63.200 -0.061 0.000 1.302 246 S HN 0.731 nan 8.310 nan 0.000 0.540 247 A N 4.180 126.773 122.820 -0.378 0.000 2.522 247 A HA 0.130 4.450 4.320 0.000 0.000 0.285 247 A C 0.478 178.055 177.584 -0.011 0.000 1.222 247 A CA -0.161 51.780 52.037 -0.159 0.000 0.931 247 A CB -0.696 18.142 19.000 -0.272 0.000 1.003 247 A HN 0.594 nan 8.150 nan 0.000 0.560 248 V N 3.285 123.234 119.914 0.058 0.000 2.614 248 V HA 0.276 4.396 4.120 0.000 0.000 0.291 248 V C 1.024 177.141 176.094 0.039 0.000 1.049 248 V CA 0.085 62.408 62.300 0.038 0.000 1.038 248 V CB 1.312 33.163 31.823 0.047 0.000 0.980 248 V HN 0.870 nan 8.190 nan 0.000 0.481 249 S N 2.975 118.686 115.700 0.019 0.000 2.654 249 S HA 0.556 5.026 4.470 0.000 0.000 0.283 249 S C 0.818 175.418 174.600 0.001 0.000 1.180 249 S CA -0.722 57.485 58.200 0.011 0.000 1.021 249 S CB 1.127 64.332 63.200 0.007 0.000 1.018 249 S HN 0.587 nan 8.310 nan 0.000 0.532 250 L N 2.372 123.586 121.223 -0.016 0.000 2.249 250 L HA 0.289 4.629 4.340 0.000 0.000 0.207 250 L C 1.771 178.650 176.870 0.015 0.000 1.090 250 L CA 0.513 55.337 54.840 -0.026 0.000 0.802 250 L CB -0.629 41.373 42.059 -0.094 0.000 0.947 250 L HN 1.008 nan 8.230 nan 0.000 0.453 251 G N 1.136 109.944 108.800 0.014 0.000 2.160 251 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 251 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 251 G C 0.144 175.062 174.900 0.031 0.000 1.022 251 G CA -0.259 44.854 45.100 0.023 0.000 0.741 251 G HN 0.197 nan 8.290 nan 0.000 0.508 252 L N 0.739 121.978 121.223 0.026 0.000 2.462 252 L HA 0.387 4.727 4.340 0.000 0.000 0.272 252 L C 0.499 177.387 176.870 0.029 0.000 1.166 252 L CA 0.380 55.240 54.840 0.033 0.000 0.880 252 L CB 0.760 42.831 42.059 0.020 0.000 1.142 252 L HN 0.140 nan 8.230 nan 0.000 0.473 253 T N 2.450 117.026 114.554 0.038 0.000 3.331 253 T HA 0.361 4.711 4.350 0.000 0.000 0.381 253 T C 0.425 175.152 174.700 0.045 0.000 1.656 253 T CA -0.533 61.590 62.100 0.039 0.000 1.453 253 T CB 0.894 69.788 68.868 0.043 0.000 1.066 253 T HN 0.676 nan 8.240 nan 0.000 0.655 254 A N 3.680 126.517 122.820 0.029 0.000 2.524 254 A HA 0.182 4.502 4.320 0.000 0.000 0.271 254 A C 0.463 178.081 177.584 0.057 0.000 1.097 254 A CA 0.227 52.275 52.037 0.019 0.000 0.791 254 A CB -0.438 18.552 19.000 -0.018 0.000 1.028 254 A HN 0.808 nan 8.150 nan 0.000 0.518 255 N N 0.552 119.301 118.700 0.080 0.000 2.525 255 N HA 0.466 5.206 4.740 0.000 0.000 0.288 255 N C -1.244 174.361 175.510 0.159 0.000 1.242 255 N CA -0.711 52.428 53.050 0.149 0.000 0.905 255 N CB 0.639 39.204 38.487 0.129 0.000 1.258 255 N HN 0.562 nan 8.380 nan 0.000 0.551 256 Y N 0.780 121.087 120.300 0.012 0.000 2.425 256 Y HA 0.279 4.829 4.550 0.000 0.000 0.331 256 Y C 0.304 176.209 175.900 0.008 0.000 1.157 256 Y CA -0.512 57.586 58.100 -0.004 0.000 1.372 256 Y CB 0.712 39.153 38.460 -0.031 0.000 1.253 256 Y HN 0.431 nan 8.280 nan 0.000 0.536 257 A N 5.764 128.624 122.820 0.066 0.000 2.399 257 A HA 0.467 4.787 4.320 0.000 0.000 0.327 257 A C -0.046 177.559 177.584 0.034 0.000 1.367 257 A CA -0.852 51.219 52.037 0.057 0.000 0.842 257 A CB 0.121 19.153 19.000 0.054 0.000 1.142 257 A HN 0.813 nan 8.150 nan 0.000 0.495 258 R N 1.937 122.467 120.500 0.049 0.000 2.340 258 R HA 0.405 4.745 4.340 0.000 0.000 0.300 258 R C 1.072 177.382 176.300 0.018 0.000 1.069 258 R CA 0.674 56.791 56.100 0.029 0.000 0.984 258 R CB 0.751 31.079 30.300 0.047 0.000 1.003 258 R HN 0.798 nan 8.270 nan 0.000 0.459 259 T N 0.785 115.343 114.554 0.006 0.000 2.757 259 T HA 0.212 4.562 4.350 0.000 0.000 0.179 259 T C 1.637 176.340 174.700 0.006 0.000 0.705 259 T CA 0.265 62.366 62.100 0.001 0.000 1.952 259 T CB -0.840 68.023 68.868 -0.008 0.000 2.670 259 T HN 0.518 nan 8.240 nan 0.000 0.404 260 G N 0.606 109.408 108.800 0.003 0.000 2.587 260 G HA2 0.266 4.226 3.960 0.000 0.000 0.217 260 G HA3 0.266 4.226 3.960 0.000 0.000 0.217 260 G C 1.221 176.131 174.900 0.016 0.000 1.240 260 G CA 1.405 46.509 45.100 0.007 0.000 0.794 260 G HN 1.189 nan 8.290 nan 0.000 0.580 261 G N -1.393 107.420 108.800 0.022 0.000 4.213 261 G HA2 0.182 4.142 3.960 0.000 0.000 0.206 261 G HA3 0.182 4.142 3.960 0.000 0.000 0.206 261 G C 0.370 175.300 174.900 0.049 0.000 1.421 261 G CA 0.708 45.829 45.100 0.035 0.000 0.997 261 G HN 0.599 nan 8.290 nan 0.000 0.456 262 Q N 0.866 120.690 119.800 0.039 0.000 2.428 262 Q HA 0.433 4.773 4.340 0.000 0.000 0.276 262 Q C -0.255 175.767 176.000 0.037 0.000 1.059 262 Q CA 0.707 56.538 55.803 0.047 0.000 0.923 262 Q CB 1.208 29.964 28.738 0.030 0.000 1.283 262 Q HN 0.315 nan 8.270 nan 0.000 0.447 263 V N 3.469 123.415 119.914 0.053 0.000 2.637 263 V HA 0.162 4.282 4.120 0.000 0.000 0.296 263 V C -0.194 175.893 176.094 -0.012 0.000 1.118 263 V CA -0.315 61.965 62.300 -0.033 0.000 1.230 263 V CB 0.319 32.040 31.823 -0.171 0.000 1.360 263 V HN 0.922 nan 8.190 nan 0.000 0.620 264 T N 1.727 116.281 114.554 0.000 0.000 2.560 264 T HA 0.387 4.737 4.350 0.000 0.000 0.354 264 T C 0.709 175.393 174.700 -0.025 0.000 1.051 264 T CA 0.627 62.731 62.100 0.006 0.000 1.032 264 T CB 0.595 69.461 68.868 -0.005 0.000 1.057 264 T HN 0.769 nan 8.240 nan 0.000 0.529 265 A N -0.703 122.101 122.820 -0.027 0.000 2.303 265 A HA 0.794 5.114 4.320 0.000 0.000 0.317 265 A C 0.699 178.180 177.584 -0.173 0.000 1.149 265 A CA 0.213 52.212 52.037 -0.064 0.000 0.822 265 A CB 0.745 19.736 19.000 -0.015 0.000 1.131 265 A HN 1.198 nan 8.150 nan 0.000 0.493 266 G N 0.814 109.439 108.800 -0.292 0.000 2.600 266 G HA2 0.236 4.196 3.960 0.000 0.000 0.103 266 G HA3 0.236 4.196 3.960 0.000 0.000 0.103 266 G C -1.097 173.447 174.900 -0.594 0.000 1.090 266 G CA -0.574 44.163 45.100 -0.605 0.000 1.090 266 G HN 0.793 nan 8.290 nan 0.000 0.500 267 N N -0.727 117.699 118.700 -0.456 0.000 2.269 267 N HA 0.521 5.261 4.740 0.000 0.000 0.304 267 N C -0.969 174.440 175.510 -0.167 0.000 1.072 267 N CA -0.614 52.283 53.050 -0.254 0.000 0.802 267 N CB 3.165 41.558 38.487 -0.157 0.000 1.348 267 N HN 0.192 nan 8.380 nan 0.000 0.484 268 V N 2.400 122.232 119.914 -0.137 0.000 2.370 268 V HA 0.163 4.283 4.120 0.000 0.000 0.279 268 V C -0.550 175.465 176.094 -0.133 0.000 1.280 268 V CA -0.185 62.006 62.300 -0.183 0.000 1.392 268 V CB -0.481 31.179 31.823 -0.272 0.000 1.464 268 V HN 0.611 nan 8.190 nan 0.000 0.525 269 Q N 1.328 121.073 119.800 -0.092 0.000 2.333 269 Q HA 0.694 5.034 4.340 0.000 0.000 0.265 269 Q C -0.320 175.649 176.000 -0.051 0.000 0.989 269 Q CA -0.077 55.691 55.803 -0.059 0.000 0.842 269 Q CB 2.553 31.277 28.738 -0.023 0.000 1.262 269 Q HN 0.506 nan 8.270 nan 0.000 0.451 270 S N 2.251 117.915 115.700 -0.060 0.000 2.627 270 S HA 0.741 5.211 4.470 0.000 0.000 0.283 270 S C -1.464 173.099 174.600 -0.062 0.000 1.127 270 S CA -0.546 57.623 58.200 -0.051 0.000 0.863 270 S CB 0.989 64.149 63.200 -0.068 0.000 1.121 270 S HN 0.476 nan 8.310 nan 0.000 0.479 271 I N 2.933 123.475 120.570 -0.047 0.000 2.698 271 I HA 0.408 4.578 4.170 0.000 0.000 0.276 271 I C -0.790 175.291 176.117 -0.060 0.000 1.166 271 I CA 0.083 61.355 61.300 -0.047 0.000 1.101 271 I CB 1.079 39.074 38.000 -0.009 0.000 1.305 271 I HN 0.513 nan 8.210 nan 0.000 0.526 272 I N 4.294 124.765 120.570 -0.165 0.000 2.278 272 I HA 0.236 4.406 4.170 0.000 0.000 0.296 272 I C 1.228 177.302 176.117 -0.072 0.000 1.121 272 I CA -0.218 60.946 61.300 -0.226 0.000 1.267 272 I CB 0.460 38.092 38.000 -0.613 0.000 1.447 272 I HN 0.682 nan 8.210 nan 0.000 0.509 273 G N 6.489 115.301 108.800 0.020 0.000 2.734 273 G HA2 0.172 4.132 3.960 0.000 0.000 0.287 273 G HA3 0.172 4.132 3.960 0.000 0.000 0.287 273 G C 0.369 175.308 174.900 0.064 0.000 0.728 273 G CA -0.377 44.748 45.100 0.043 0.000 1.999 273 G HN 0.460 nan 8.290 nan 0.000 0.535 274 V N 3.560 123.516 119.914 0.069 0.000 2.399 274 V HA -0.007 4.113 4.120 0.000 0.000 0.245 274 V C 1.110 177.319 176.094 0.191 0.000 1.089 274 V CA 0.266 62.646 62.300 0.133 0.000 1.196 274 V CB -0.983 30.936 31.823 0.160 0.000 1.221 274 V HN 0.559 nan 8.190 nan 0.000 0.482 275 T N 5.755 120.311 114.554 0.004 0.000 2.907 275 T HA 0.475 4.825 4.350 0.000 0.000 0.298 275 T C -0.305 174.420 174.700 0.043 0.000 1.017 275 T CA 0.142 62.206 62.100 -0.060 0.000 1.118 275 T CB 0.442 69.019 68.868 -0.484 0.000 0.948 275 T HN 0.273 nan 8.240 nan 0.000 0.531 276 F N 1.418 121.296 119.950 -0.120 0.000 2.480 276 F HA 0.569 5.096 4.527 0.000 0.000 0.329 276 F C 0.009 175.770 175.800 -0.065 0.000 1.091 276 F CA -1.222 56.733 58.000 -0.075 0.000 0.972 276 F CB 1.487 40.429 39.000 -0.098 0.000 1.150 276 F HN 0.159 nan 8.300 nan 0.000 0.467 277 V N 3.703 123.631 119.914 0.025 0.000 2.495 277 V HA 0.358 4.478 4.120 0.000 0.000 0.298 277 V C -1.018 175.050 176.094 -0.043 0.000 1.031 277 V CA -1.010 61.332 62.300 0.069 0.000 0.871 277 V CB 1.381 33.252 31.823 0.079 0.000 0.988 277 V HN 0.497 nan 8.190 nan 0.000 0.432 278 Y N 2.829 123.184 120.300 0.093 0.000 2.342 278 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 278 Y C 0.514 176.449 175.900 0.060 0.000 1.067 278 Y CA -0.104 58.042 58.100 0.078 0.000 1.128 278 Y CB 1.371 39.869 38.460 0.062 0.000 1.200 278 Y HN 0.616 nan 8.280 nan 0.000 0.464 279 Q N 0.000 119.901 119.800 0.169 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 279 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481