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_P 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 0.000 175.723 175.800 -0.129 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 3.347 125.700 122.820 -0.778 0.000 2.610 2 A HA 0.886 5.207 4.320 0.002 0.000 0.291 2 A C -1.633 175.784 177.584 -0.278 0.000 1.086 2 A CA -0.500 51.432 52.037 -0.175 0.000 0.677 2 A CB 1.273 20.290 19.000 0.029 0.000 1.278 2 A HN 1.121 nan 8.150 nan 0.000 0.414 3 c N -0.011 118.651 118.600 0.104 0.000 3.213 3 c HA 0.978 5.549 4.570 0.002 0.000 0.319 3 c C -0.777 173.482 174.090 0.282 0.000 1.386 3 c CA -0.773 55.660 56.329 0.173 0.000 1.494 3 c CB 2.053 44.749 42.510 0.309 0.000 1.905 3 c HN 1.134 nan 8.230 nan 0.000 0.456 4 K N -0.517 120.098 120.400 0.359 0.000 2.578 4 K HA 0.575 4.896 4.320 0.002 0.000 0.269 4 K C -1.520 175.322 176.600 0.405 0.000 0.941 4 K CA -0.248 56.238 56.287 0.331 0.000 0.847 4 K CB 1.195 33.809 32.500 0.191 0.000 1.397 4 K HN 0.526 nan 8.250 nan 0.000 0.422 5 T N 1.436 116.212 114.554 0.370 0.000 2.845 5 T HA 0.300 4.651 4.350 0.002 0.000 0.288 5 T C 1.370 176.245 174.700 0.291 0.000 0.980 5 T CA 0.064 62.365 62.100 0.335 0.000 1.071 5 T CB 1.440 70.509 68.868 0.335 0.000 0.941 5 T HN 0.684 nan 8.240 nan 0.000 0.487 6 A N 3.295 126.326 122.820 0.351 0.000 2.148 6 A HA -0.168 4.153 4.320 0.002 0.000 0.222 6 A C 2.066 179.749 177.584 0.166 0.000 1.161 6 A CA 1.820 54.025 52.037 0.279 0.000 0.662 6 A CB -0.617 18.582 19.000 0.332 0.000 0.799 6 A HN 0.773 nan 8.150 nan 0.000 0.466 7 N N -2.226 116.578 118.700 0.172 0.000 2.424 7 N HA 0.297 5.038 4.740 0.002 0.000 0.178 7 N C 0.944 176.515 175.510 0.102 0.000 1.060 7 N CA 1.526 54.653 53.050 0.128 0.000 0.901 7 N CB 0.404 38.987 38.487 0.161 0.000 0.979 7 N HN 0.501 nan 8.380 nan 0.000 0.451 8 G N -1.664 107.210 108.800 0.123 0.000 1.775 8 G HA2 -0.169 3.793 3.960 0.002 0.000 0.059 8 G HA3 -0.169 3.793 3.960 0.002 0.000 0.059 8 G C -0.633 174.331 174.900 0.107 0.000 1.152 8 G CA -0.213 44.941 45.100 0.090 0.000 1.107 8 G HN 0.170 nan 8.290 nan 0.000 0.323 9 T N 2.015 116.630 114.554 0.101 0.000 2.704 9 T HA 0.353 4.704 4.350 0.002 0.000 0.251 9 T C 0.450 175.216 174.700 0.111 0.000 1.019 9 T CA 1.380 63.532 62.100 0.088 0.000 1.146 9 T CB 0.298 69.222 68.868 0.093 0.000 1.043 9 T HN 1.737 nan 8.240 nan 0.000 0.466 10 A N 3.308 126.163 122.820 0.059 0.000 2.423 10 A HA 0.788 5.109 4.320 0.002 0.000 0.304 10 A C -0.442 177.128 177.584 -0.024 0.000 1.104 10 A CA -0.911 51.168 52.037 0.069 0.000 0.757 10 A CB 1.246 20.287 19.000 0.067 0.000 1.313 10 A HN 0.815 nan 8.150 nan 0.000 0.423 11 I N 2.900 123.455 120.570 -0.025 0.000 2.328 11 I HA 0.308 4.479 4.170 0.002 0.000 0.287 11 I C -1.988 174.072 176.117 -0.095 0.000 1.012 11 I CA -2.028 59.173 61.300 -0.166 0.000 1.195 11 I CB 1.838 39.670 38.000 -0.281 0.000 1.350 11 I HN 0.513 nan 8.210 nan 0.000 0.464 12 P HA 0.084 nan 4.420 nan 0.000 0.272 12 P C -0.058 177.106 177.300 -0.227 0.000 1.254 12 P CA -0.150 62.854 63.100 -0.161 0.000 0.795 12 P CB 1.004 32.597 31.700 -0.178 0.000 1.022 13 I N -0.245 120.230 120.570 -0.159 0.000 2.683 13 I HA 0.106 4.277 4.170 0.002 0.000 0.286 13 I C 1.599 177.432 176.117 -0.473 0.000 1.175 13 I CA 1.331 62.529 61.300 -0.170 0.000 1.429 13 I CB -0.680 37.246 38.000 -0.124 0.000 1.371 13 I HN 0.781 nan 8.210 nan 0.000 0.569 14 G N 3.737 112.032 108.800 -0.842 0.000 2.132 14 G HA2 0.071 4.032 3.960 0.002 0.000 0.228 14 G HA3 0.071 4.032 3.960 0.002 0.000 0.228 14 G C 0.391 174.339 174.900 -1.586 0.000 1.000 14 G CA -0.041 43.794 45.100 -2.108 0.000 0.693 14 G HN 1.530 nan 8.290 nan 0.000 0.515 15 G N -2.122 105.947 108.800 -1.218 0.000 2.409 15 G HA2 0.607 4.568 3.960 0.002 0.000 0.421 15 G HA3 0.607 4.568 3.960 0.002 0.000 0.421 15 G C 0.699 174.981 174.900 -1.030 0.000 1.259 15 G CA 0.916 45.397 45.100 -1.031 0.000 1.011 15 G HN 2.626 nan 8.290 nan 0.000 0.497 16 G N -2.452 105.948 108.800 -0.666 0.000 2.339 16 G HA2 0.693 4.654 3.960 0.002 0.000 0.275 16 G HA3 0.693 4.654 3.960 0.002 0.000 0.275 16 G C -0.656 173.986 174.900 -0.431 0.000 1.323 16 G CA 0.716 45.506 45.100 -0.516 0.000 0.927 16 G HN 2.205 nan 8.290 nan 0.000 0.486 17 S N -1.246 114.206 115.700 -0.412 0.000 2.560 17 S HA 0.856 5.327 4.470 0.002 0.000 0.283 17 S C 0.069 174.470 174.600 -0.332 0.000 1.141 17 S CA 0.369 58.346 58.200 -0.371 0.000 0.902 17 S CB 1.182 64.259 63.200 -0.205 0.000 1.104 17 S HN 2.148 nan 8.310 nan 0.000 0.454 18 A N 2.321 124.940 122.820 -0.335 0.000 2.681 18 A HA 0.954 5.276 4.320 0.002 0.000 0.278 18 A C -1.541 176.079 177.584 0.061 0.000 1.272 18 A CA -0.824 51.140 52.037 -0.121 0.000 0.750 18 A CB 1.166 20.090 19.000 -0.126 0.000 1.351 18 A HN 0.676 nan 8.150 nan 0.000 0.514 19 N N -0.424 118.364 118.700 0.147 0.000 2.537 19 N HA 0.419 5.161 4.740 0.002 0.000 0.281 19 N C -1.831 173.669 175.510 -0.016 0.000 1.097 19 N CA -0.209 52.868 53.050 0.045 0.000 0.964 19 N CB 2.111 40.521 38.487 -0.128 0.000 1.588 19 N HN 0.353 nan 8.380 nan 0.000 0.511 20 V N 2.510 122.417 119.914 -0.012 0.000 2.427 20 V HA 0.329 4.450 4.120 0.002 0.000 0.286 20 V C -0.282 175.705 176.094 -0.179 0.000 1.034 20 V CA -0.407 61.905 62.300 0.019 0.000 0.893 20 V CB 0.825 32.699 31.823 0.084 0.000 0.982 20 V HN 0.610 nan 8.190 nan 0.000 0.452 21 Y N 3.072 123.447 120.300 0.125 0.000 2.683 21 Y HA 0.296 4.847 4.550 0.002 0.000 0.297 21 Y C 1.056 177.007 175.900 0.084 0.000 1.147 21 Y CA -0.810 57.358 58.100 0.113 0.000 1.274 21 Y CB -0.055 38.438 38.460 0.055 0.000 1.143 21 Y HN 0.559 nan 8.280 nan 0.000 0.527 22 V N -0.746 119.249 119.914 0.136 0.000 2.960 22 V HA -0.196 3.925 4.120 0.002 0.000 0.282 22 V C 0.123 176.261 176.094 0.073 0.000 1.420 22 V CA -0.322 62.025 62.300 0.078 0.000 1.448 22 V CB 0.298 32.129 31.823 0.013 0.000 0.886 22 V HN 0.369 nan 8.190 nan 0.000 0.522 23 N N 4.033 122.763 118.700 0.050 0.000 2.473 23 N HA 0.711 5.452 4.740 0.002 0.000 0.291 23 N C -0.634 174.880 175.510 0.006 0.000 1.083 23 N CA -0.428 52.645 53.050 0.039 0.000 0.951 23 N CB 1.775 40.285 38.487 0.038 0.000 1.164 23 N HN 0.745 nan 8.380 nan 0.000 0.480 24 L N 0.508 121.733 121.223 0.003 0.000 2.362 24 L HA 0.583 4.924 4.340 0.002 0.000 0.271 24 L C 0.526 177.392 176.870 -0.007 0.000 1.002 24 L CA -1.448 53.379 54.840 -0.022 0.000 0.818 24 L CB 1.567 43.602 42.059 -0.040 0.000 1.298 24 L HN 0.420 nan 8.230 nan 0.000 0.420 25 A N 2.874 125.684 122.820 -0.016 0.000 2.504 25 A HA 0.105 4.427 4.320 0.002 0.000 0.280 25 A C -1.428 176.166 177.584 0.017 0.000 1.125 25 A CA -0.612 51.425 52.037 -0.001 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 -0.140 nan 4.420 nan 0.000 0.219 26 P C -0.019 177.307 177.300 0.043 0.000 1.149 26 P CA 1.301 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 4.328 4.120 0.002 0.000 0.288 27 V C -0.399 175.723 176.094 0.047 0.000 1.020 27 V CA -0.611 61.715 62.300 0.044 0.000 0.857 27 V CB 2.397 34.239 31.823 0.031 0.000 1.013 27 V HN -0.374 nan 8.190 nan 0.000 0.431 28 V N 4.649 124.606 119.914 0.073 0.000 2.540 28 V HA 0.559 4.680 4.120 0.002 0.000 0.302 28 V C -0.176 175.965 176.094 0.079 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 1.727 120.458 118.700 0.051 0.000 2.489 29 N HA 0.514 5.255 4.740 0.002 0.000 0.284 29 N C -0.218 175.306 175.510 0.023 0.000 1.158 29 N CA -0.459 52.605 53.050 0.024 0.000 0.965 29 N CB 2.158 40.648 38.487 0.005 0.000 1.195 29 N HN 0.394 nan 8.380 nan 0.000 0.506 30 V N 0.655 120.562 119.914 -0.010 0.000 3.061 30 V HA 0.124 4.245 4.120 0.002 0.000 0.306 30 V C 1.705 177.799 176.094 -0.000 0.000 1.118 30 V CA 1.495 63.782 62.300 -0.021 0.000 1.231 30 V CB 0.204 31.997 31.823 -0.049 0.000 0.956 30 V HN 1.056 nan 8.190 nan 0.000 0.499 31 G N 2.244 111.050 108.800 0.010 0.000 2.900 31 G HA2 -0.280 3.681 3.960 0.002 0.000 0.223 31 G HA3 -0.280 3.681 3.960 0.002 0.000 0.223 31 G C 0.416 175.339 174.900 0.038 0.000 1.293 31 G CA 0.529 45.639 45.100 0.017 0.000 0.792 31 G HN 0.697 nan 8.290 nan 0.000 0.527 32 Q N 0.473 120.298 119.800 0.042 0.000 3.026 32 Q HA 0.354 4.695 4.340 0.002 0.000 0.195 32 Q C 0.346 176.396 176.000 0.083 0.000 1.160 32 Q CA 0.572 56.406 55.803 0.053 0.000 1.225 32 Q CB 0.173 28.938 28.738 0.046 0.000 1.328 32 Q HN 0.545 nan 8.270 nan 0.000 0.696 33 N N 0.215 118.962 118.700 0.078 0.000 2.540 33 N HA 0.228 4.969 4.740 0.002 0.000 0.275 33 N C -1.404 174.132 175.510 0.043 0.000 1.053 33 N CA -0.396 52.709 53.050 0.091 0.000 0.876 33 N CB 0.676 39.227 38.487 0.108 0.000 1.284 33 N HN 0.272 nan 8.380 nan 0.000 0.518 34 L N 3.905 125.149 121.223 0.035 0.000 2.476 34 L HA 0.468 4.809 4.340 0.002 0.000 0.264 34 L C -0.978 175.790 176.870 -0.171 0.000 1.224 34 L CA 0.354 55.154 54.840 -0.067 0.000 0.821 34 L CB 1.076 43.043 42.059 -0.153 0.000 1.101 34 L HN 0.250 nan 8.230 nan 0.000 0.488 35 V N 2.987 122.757 119.914 -0.240 0.000 2.817 35 V HA 0.390 4.511 4.120 0.002 0.000 0.303 35 V C -0.917 174.980 176.094 -0.328 0.000 1.151 35 V CA -0.630 61.429 62.300 -0.403 0.000 0.929 35 V CB 2.087 33.644 31.823 -0.444 0.000 1.030 35 V HN 0.482 nan 8.190 nan 0.000 0.427 36 V N 2.838 122.531 119.914 -0.368 0.000 2.384 36 V HA 0.258 4.379 4.120 0.002 0.000 0.257 36 V C -0.392 175.544 176.094 -0.264 0.000 0.969 36 V CA -0.451 61.692 62.300 -0.262 0.000 0.910 36 V CB 1.102 32.790 31.823 -0.225 0.000 1.150 36 V HN 1.000 nan 8.190 nan 0.000 0.481 37 D N 2.470 122.723 120.400 -0.245 0.000 2.348 37 D HA 0.261 4.902 4.640 0.002 0.000 0.253 37 D C 0.805 176.999 176.300 -0.176 0.000 1.161 37 D CA 0.061 53.939 54.000 -0.203 0.000 0.876 37 D CB 1.250 41.954 40.800 -0.160 0.000 1.160 37 D HN 0.369 nan 8.370 nan 0.000 0.459 38 L N 2.742 123.839 121.223 -0.210 0.000 2.640 38 L HA 0.075 4.416 4.340 0.002 0.000 0.230 38 L C 1.487 178.195 176.870 -0.270 0.000 1.123 38 L CA -0.039 54.668 54.840 -0.222 0.000 0.900 38 L CB -0.104 41.816 42.059 -0.232 0.000 1.146 38 L HN 0.443 nan 8.230 nan 0.000 0.484 39 S N -1.162 114.400 115.700 -0.230 0.000 2.967 39 S HA 0.071 4.542 4.470 0.002 0.000 0.254 39 S C 0.611 175.101 174.600 -0.182 0.000 1.089 39 S CA -0.069 58.003 58.200 -0.214 0.000 1.183 39 S CB -0.461 62.669 63.200 -0.116 0.000 0.848 39 S HN 0.300 nan 8.310 nan 0.000 0.477 40 T N 0.644 115.047 114.554 -0.251 0.000 4.553 40 T HA 0.248 4.599 4.350 0.002 0.000 0.321 40 T C 0.167 174.844 174.700 -0.038 0.000 0.893 40 T CA -0.408 61.675 62.100 -0.028 0.000 0.879 40 T CB 0.263 69.145 68.868 0.024 0.000 1.001 40 T HN 0.342 nan 8.240 nan 0.000 0.439 41 Q N 0.192 119.805 119.800 -0.311 0.000 1.687 41 Q HA 0.369 4.710 4.340 0.002 0.000 0.173 41 Q C -0.327 175.505 176.000 -0.280 0.000 0.704 41 Q CA 0.293 56.016 55.803 -0.133 0.000 0.762 41 Q CB 1.787 30.473 28.738 -0.087 0.000 1.202 41 Q HN 0.488 nan 8.270 nan 0.000 0.384 42 I N 1.119 121.218 120.570 -0.785 0.000 2.627 42 I HA 0.418 4.589 4.170 0.002 0.000 0.288 42 I C -1.533 174.070 176.117 -0.856 0.000 1.202 42 I CA -0.632 60.272 61.300 -0.659 0.000 1.050 42 I CB 1.659 39.208 38.000 -0.753 0.000 1.264 42 I HN -0.207 nan 8.210 nan 0.000 0.429 43 F N 4.240 124.207 119.950 0.027 0.000 2.588 43 F HA 0.728 5.256 4.527 0.002 0.000 0.310 43 F C -0.130 175.694 175.800 0.040 0.000 1.082 43 F CA -0.938 57.107 58.000 0.075 0.000 0.929 43 F CB 1.481 40.524 39.000 0.073 0.000 1.254 43 F HN 0.281 nan 8.300 nan 0.000 0.455 44 c N 1.180 119.911 118.600 0.219 0.000 2.973 44 c HA 0.862 5.433 4.570 0.002 0.000 0.329 44 c C -0.868 173.322 174.090 0.167 0.000 1.327 44 c CA -0.522 55.772 56.329 -0.060 0.000 1.632 44 c CB 2.214 44.340 42.510 -0.640 0.000 2.098 44 c HN 1.007 nan 8.230 nan 0.000 0.469 45 H N 0.126 119.043 119.070 -0.254 0.000 3.037 45 H HA 0.447 5.005 4.556 0.002 0.000 0.355 45 H C -1.651 173.624 175.328 -0.088 0.000 1.263 45 H CA -0.546 55.480 56.048 -0.036 0.000 1.129 45 H CB 0.748 30.488 29.762 -0.037 0.000 1.861 45 H HN 0.577 nan 8.280 nan 0.000 0.546 46 N N 0.492 119.173 118.700 -0.032 0.000 2.514 46 N HA 0.042 4.783 4.740 0.002 0.000 0.277 46 N C 0.054 175.464 175.510 -0.167 0.000 1.126 46 N CA 0.056 53.074 53.050 -0.054 0.000 0.978 46 N CB 1.046 39.588 38.487 0.091 0.000 1.106 46 N HN 0.573 nan 8.380 nan 0.000 0.461 47 D N 1.949 122.178 120.400 -0.285 0.000 2.262 47 D HA -0.028 4.613 4.640 0.002 0.000 0.212 47 D C -0.125 176.153 176.300 -0.036 0.000 0.964 47 D CA 1.155 54.981 54.000 -0.290 0.000 0.875 47 D CB 0.288 40.715 40.800 -0.622 0.000 0.996 47 D HN 0.606 nan 8.370 nan 0.000 0.497 48 Y N 0.975 121.265 120.300 -0.017 0.000 2.638 48 Y HA 0.218 4.769 4.550 0.002 0.000 0.367 48 Y C -1.543 174.326 175.900 -0.053 0.000 1.001 48 Y CA -1.815 56.259 58.100 -0.044 0.000 1.133 48 Y CB 1.375 39.783 38.460 -0.086 0.000 1.199 48 Y HN -0.051 nan 8.280 nan 0.000 0.642 49 P HA -0.146 nan 4.420 nan 0.000 0.223 49 P C 0.653 177.975 177.300 0.038 0.000 1.151 49 P CA 1.257 64.394 63.100 0.063 0.000 0.787 49 P CB 0.546 32.286 31.700 0.067 0.000 0.788 50 E N -0.798 119.421 120.200 0.031 0.000 2.478 50 E HA -0.022 4.329 4.350 0.002 0.000 0.198 50 E C 1.306 177.894 176.600 -0.020 0.000 1.046 50 E CA 1.159 57.563 56.400 0.007 0.000 0.870 50 E CB -0.360 29.342 29.700 0.002 0.000 0.818 50 E HN 0.315 nan 8.360 nan 0.000 0.527 51 T N -1.221 113.302 114.554 -0.051 0.000 3.358 51 T HA 0.306 4.658 4.350 0.002 0.000 0.263 51 T C 0.741 175.368 174.700 -0.121 0.000 0.998 51 T CA -0.330 61.705 62.100 -0.109 0.000 1.130 51 T CB 0.365 69.091 68.868 -0.237 0.000 1.165 51 T HN -0.095 nan 8.240 nan 0.000 0.426 52 I N 2.473 122.952 120.570 -0.152 0.000 2.720 52 I HA 0.331 4.502 4.170 0.002 0.000 0.287 52 I C -0.273 175.811 176.117 -0.055 0.000 1.090 52 I CA -0.039 61.192 61.300 -0.115 0.000 1.384 52 I CB 0.783 38.727 38.000 -0.092 0.000 1.420 52 I HN 0.049 nan 8.210 nan 0.000 0.575 53 T N 3.234 117.724 114.554 -0.107 0.000 2.892 53 T HA 0.217 4.568 4.350 0.002 0.000 0.311 53 T C -0.668 173.806 174.700 -0.375 0.000 1.033 53 T CA -0.642 61.380 62.100 -0.131 0.000 0.991 53 T CB 0.508 69.337 68.868 -0.064 0.000 0.981 53 T HN 0.407 nan 8.240 nan 0.000 0.457 54 D N 2.359 122.673 120.400 -0.142 0.000 2.304 54 D HA 0.175 4.816 4.640 0.002 0.000 0.250 54 D C -0.453 175.855 176.300 0.015 0.000 1.107 54 D CA 0.118 54.019 54.000 -0.165 0.000 0.885 54 D CB 1.128 41.947 40.800 0.032 0.000 1.192 54 D HN 0.574 nan 8.370 nan 0.000 0.436 55 Y N 0.965 121.240 120.300 -0.043 0.000 2.402 55 Y HA 0.317 4.868 4.550 0.001 0.000 0.332 55 Y C 0.128 175.965 175.900 -0.106 0.000 0.960 55 Y CA -1.068 57.030 58.100 -0.003 0.000 1.228 55 Y CB 1.357 39.819 38.460 0.003 0.000 1.120 55 Y HN -0.030 nan 8.280 nan 0.000 0.491 56 V N 2.973 122.965 119.914 0.131 0.000 2.481 56 V HA 0.507 4.628 4.120 0.002 0.000 0.286 56 V C 0.080 176.332 176.094 0.263 0.000 1.042 56 V CA -0.307 62.002 62.300 0.015 0.000 0.928 56 V CB 1.788 33.529 31.823 -0.137 0.000 0.986 56 V HN 0.810 nan 8.190 nan 0.000 0.462 57 T N 4.129 118.803 114.554 0.201 0.000 2.883 57 T HA 0.555 4.906 4.350 0.002 0.000 0.301 57 T C -1.563 173.185 174.700 0.080 0.000 1.158 57 T CA -0.566 61.606 62.100 0.119 0.000 1.007 57 T CB 1.498 70.377 68.868 0.018 0.000 1.186 57 T HN 0.500 nan 8.240 nan 0.000 0.499 58 L N 4.554 125.587 121.223 -0.316 0.000 2.270 58 L HA 0.464 4.806 4.340 0.002 0.000 0.286 58 L C 1.437 178.219 176.870 -0.147 0.000 1.059 58 L CA 0.068 54.785 54.840 -0.204 0.000 0.839 58 L CB 0.519 42.171 42.059 -0.679 0.000 1.221 58 L HN 0.749 nan 8.230 nan 0.000 0.431 59 Q N 2.186 121.994 119.800 0.013 0.000 1.941 59 Q HA -0.072 4.269 4.340 0.002 0.000 0.201 59 Q C 0.531 176.539 176.000 0.013 0.000 0.982 59 Q CA 1.394 57.202 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 0.619 nan 8.270 nan 0.000 0.427 60 R N -1.257 119.288 120.500 0.075 0.000 2.902 60 R HA 0.549 4.890 4.340 0.002 0.000 0.258 60 R C -1.252 175.142 176.300 0.157 0.000 1.071 60 R CA -0.100 56.057 56.100 0.096 0.000 1.024 60 R CB 1.900 32.263 30.300 0.105 0.000 1.184 60 R HN 0.226 nan 8.270 nan 0.000 0.492 61 G N 0.902 109.827 108.800 0.208 0.000 2.417 61 G HA2 0.407 4.368 3.960 0.002 0.000 0.282 61 G HA3 0.407 4.368 3.960 0.002 0.000 0.282 61 G C -1.493 173.630 174.900 0.373 0.000 1.388 61 G CA -0.447 44.899 45.100 0.410 0.000 1.276 61 G HN 0.507 nan 8.290 nan 0.000 0.602 62 S N -0.047 115.867 115.700 0.356 0.000 2.638 62 S HA 0.901 5.372 4.470 0.002 0.000 0.298 62 S C 0.184 174.838 174.600 0.090 0.000 1.111 62 S CA -0.408 57.856 58.200 0.105 0.000 1.027 62 S CB 2.029 65.351 63.200 0.202 0.000 1.064 62 S HN 1.367 nan 8.310 nan 0.000 0.525 63 A N 1.290 123.886 122.820 -0.374 0.000 2.386 63 A HA 0.860 5.182 4.320 0.002 0.000 0.311 63 A C -1.712 175.549 177.584 -0.540 0.000 1.068 63 A CA -0.568 51.321 52.037 -0.245 0.000 0.743 63 A CB 0.683 19.456 19.000 -0.378 0.000 1.258 63 A HN 0.707 nan 8.150 nan 0.000 0.429 64 Y N 0.223 120.523 120.300 0.001 0.000 2.677 64 Y HA 0.656 5.207 4.550 0.002 0.000 0.334 64 Y C 1.165 177.073 175.900 0.013 0.000 1.154 64 Y CA -0.161 57.935 58.100 -0.008 0.000 1.070 64 Y CB 0.886 39.326 38.460 -0.034 0.000 1.294 64 Y HN 1.569 nan 8.280 nan 0.000 0.475 65 G N 0.724 109.631 108.800 0.179 0.000 2.602 65 G HA2 -0.281 3.680 3.960 0.002 0.000 0.306 65 G HA3 -0.281 3.680 3.960 0.002 0.000 0.306 65 G C 1.276 176.252 174.900 0.127 0.000 1.301 65 G CA 0.567 45.743 45.100 0.128 0.000 0.974 65 G HN 1.520 nan 8.290 nan 0.000 0.547 66 G N -1.203 107.688 108.800 0.152 0.000 2.501 66 G HA2 0.095 4.056 3.960 0.002 0.000 0.220 66 G HA3 0.095 4.056 3.960 0.002 0.000 0.220 66 G C 1.716 176.834 174.900 0.363 0.000 1.114 66 G CA 2.030 47.258 45.100 0.215 0.000 0.757 66 G HN 1.046 nan 8.290 nan 0.000 0.559 67 V N 0.260 120.343 119.914 0.282 0.000 2.407 67 V HA -0.037 4.085 4.120 0.002 0.000 0.245 67 V C 2.561 178.791 176.094 0.227 0.000 1.041 67 V CA 1.275 63.754 62.300 0.298 0.000 1.040 67 V CB -0.201 31.700 31.823 0.129 0.000 0.671 67 V HN 0.369 nan 8.190 nan 0.000 0.455 68 L N 1.103 122.386 121.223 0.100 0.000 2.083 68 L HA -0.135 4.206 4.340 0.002 0.000 0.209 68 L C 2.373 179.251 176.870 0.015 0.000 1.083 68 L CA 2.683 57.516 54.840 -0.011 0.000 0.752 68 L CB -0.501 41.511 42.059 -0.080 0.000 0.899 68 L HN 0.512 nan 8.230 nan 0.000 0.433 69 S N -2.890 112.843 115.700 0.054 0.000 2.514 69 S HA 0.124 4.595 4.470 0.002 0.000 0.223 69 S C 1.456 176.057 174.600 0.001 0.000 1.046 69 S CA -0.021 58.193 58.200 0.022 0.000 0.914 69 S CB -0.368 62.840 63.200 0.014 0.000 0.807 69 S HN 0.470 nan 8.310 nan 0.000 0.497 70 N N 0.387 119.097 118.700 0.017 0.000 2.280 70 N HA 0.356 5.097 4.740 0.002 0.000 0.192 70 N C -1.159 174.027 175.510 -0.540 0.000 1.109 70 N CA 0.316 53.218 53.050 -0.245 0.000 0.855 70 N CB 0.423 38.703 38.487 -0.345 0.000 0.974 70 N HN 0.362 nan 8.380 nan 0.000 0.482 71 F N -0.045 119.916 119.950 0.019 0.000 2.629 71 F HA 0.371 4.899 4.527 0.002 0.000 0.316 71 F C 0.327 176.142 175.800 0.026 0.000 1.081 71 F CA -1.162 56.856 58.000 0.031 0.000 0.954 71 F CB 1.377 40.410 39.000 0.055 0.000 1.337 71 F HN -0.270 nan 8.300 nan 0.000 0.474 72 S N -0.021 115.826 115.700 0.245 0.000 2.568 72 S HA 1.018 5.489 4.470 0.002 0.000 0.302 72 S C -0.444 174.270 174.600 0.191 0.000 1.082 72 S CA -0.299 57.990 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 1.444 nan 8.310 nan 0.000 0.500 73 G N 0.324 109.221 108.800 0.161 0.000 2.324 73 G HA2 0.534 4.496 3.960 0.002 0.000 0.293 73 G HA3 0.534 4.496 3.960 0.002 0.000 0.293 73 G C -0.880 174.154 174.900 0.224 0.000 1.297 73 G CA -0.085 45.134 45.100 0.199 0.000 0.853 73 G HN 1.564 nan 8.290 nan 0.000 0.535 74 T N -3.285 111.415 114.554 0.243 0.000 2.812 74 T HA 0.763 5.114 4.350 0.002 0.000 0.294 74 T C -1.357 173.468 174.700 0.209 0.000 1.159 74 T CA -0.427 61.817 62.100 0.239 0.000 1.008 74 T CB 1.740 70.675 68.868 0.111 0.000 1.289 74 T HN 1.858 nan 8.240 nan 0.000 0.514 75 V N 1.355 121.372 119.914 0.171 0.000 2.409 75 V HA 0.600 4.721 4.120 0.002 0.000 0.291 75 V C -0.098 176.077 176.094 0.135 0.000 1.020 75 V CA -0.872 61.467 62.300 0.063 0.000 0.848 75 V CB 1.048 32.826 31.823 -0.075 0.000 0.990 75 V HN 1.053 nan 8.190 nan 0.000 0.430 76 K N 6.354 126.816 120.400 0.103 0.000 2.297 76 K HA 0.247 4.568 4.320 0.002 0.000 0.286 76 K C -1.815 174.867 176.600 0.137 0.000 1.053 76 K CA -0.334 55.977 56.287 0.039 0.000 0.940 76 K CB 0.722 33.158 32.500 -0.107 0.000 1.019 76 K HN 0.770 nan 8.250 nan 0.000 0.475 77 Y N 3.513 123.858 120.300 0.075 0.000 2.333 77 Y HA 0.131 4.682 4.550 0.002 0.000 0.324 77 Y C -0.443 175.498 175.900 0.068 0.000 1.033 77 Y CA -0.220 57.892 58.100 0.020 0.000 1.224 77 Y CB 1.194 39.646 38.460 -0.014 0.000 1.120 77 Y HN 0.900 nan 8.280 nan 0.000 0.457 78 S N 4.313 119.765 115.700 -0.413 0.000 3.572 78 S HA -0.101 4.370 4.470 0.002 0.000 0.394 78 S C 0.894 175.441 174.600 -0.088 0.000 0.923 78 S CA 1.802 59.823 58.200 -0.300 0.000 1.291 78 S CB -1.464 61.495 63.200 -0.403 0.000 0.914 78 S HN 2.307 nan 8.310 nan 0.000 0.545 79 G N 0.898 109.654 108.800 -0.073 0.000 4.315 79 G HA2 -0.285 3.676 3.960 0.002 0.000 0.280 79 G HA3 -0.285 3.676 3.960 0.002 0.000 0.280 79 G C 0.395 175.255 174.900 -0.067 0.000 1.649 79 G CA 0.208 45.274 45.100 -0.057 0.000 1.108 79 G HN 1.702 nan 8.290 nan 0.000 0.667 80 S N 1.173 116.845 115.700 -0.046 0.000 2.560 80 S HA 0.474 4.945 4.470 0.002 0.000 0.276 80 S C 0.473 174.886 174.600 -0.312 0.000 1.350 80 S CA 0.790 58.868 58.200 -0.204 0.000 1.024 80 S CB 0.927 63.985 63.200 -0.237 0.000 0.864 80 S HN 1.001 nan 8.310 nan 0.000 0.536 81 S N 0.870 116.239 115.700 -0.552 0.000 2.568 81 S HA 0.742 5.213 4.470 0.002 0.000 0.302 81 S C -1.378 172.783 174.600 -0.731 0.000 1.082 81 S CA -0.589 57.361 58.200 -0.418 0.000 1.009 81 S CB 0.767 63.802 63.200 -0.275 0.000 1.069 81 S HN 0.573 nan 8.310 nan 0.000 0.500 82 Y N -0.317 119.988 120.300 0.008 0.000 2.588 82 Y HA 0.457 5.008 4.550 0.002 0.000 0.343 82 Y C -2.770 173.166 175.900 0.061 0.000 1.065 82 Y CA -2.604 55.512 58.100 0.027 0.000 1.038 82 Y CB 0.579 39.053 38.460 0.024 0.000 1.297 82 Y HN 0.395 nan 8.280 nan 0.000 0.467 83 P HA 0.003 nan 4.420 nan 0.000 0.265 83 P C -1.081 176.355 177.300 0.227 0.000 1.193 83 P CA 0.553 63.746 63.100 0.154 0.000 0.765 83 P CB 0.248 32.004 31.700 0.094 0.000 0.823 84 F N 5.287 125.269 119.950 0.053 0.000 2.518 84 F HA 0.517 5.045 4.527 0.002 0.000 0.323 84 F C -2.549 173.268 175.800 0.028 0.000 1.129 84 F CA -3.123 54.901 58.000 0.040 0.000 0.920 84 F CB 1.197 40.225 39.000 0.047 0.000 1.160 84 F HN 0.222 nan 8.300 nan 0.000 0.440 85 P HA 0.063 nan 4.420 nan 0.000 0.266 85 P C -0.533 176.706 177.300 -0.101 0.000 1.193 85 P CA 0.139 62.791 63.100 -0.747 0.000 0.770 85 P CB 0.370 31.743 31.700 -0.545 0.000 0.836 86 T N -1.633 112.992 114.554 0.118 0.000 2.900 86 T HA 0.188 4.539 4.350 0.002 0.000 0.307 86 T C 1.025 175.746 174.700 0.035 0.000 1.065 86 T CA 0.339 62.510 62.100 0.118 0.000 1.105 86 T CB 0.192 69.127 68.868 0.113 0.000 0.979 86 T HN 0.544 nan 8.240 nan 0.000 0.544 87 T N -2.159 112.416 114.554 0.034 0.000 3.040 87 T HA 0.427 4.778 4.350 0.002 0.000 0.266 87 T C 0.451 175.155 174.700 0.007 0.000 1.005 87 T CA 0.150 62.259 62.100 0.014 0.000 0.906 87 T CB -0.332 68.549 68.868 0.021 0.000 1.082 87 T HN 1.282 nan 8.240 nan 0.000 0.531 88 S N -0.231 115.467 115.700 -0.004 0.000 2.633 88 S HA 0.363 4.834 4.470 0.002 0.000 0.271 88 S C -1.205 173.349 174.600 -0.076 0.000 1.112 88 S CA -1.142 57.043 58.200 -0.026 0.000 0.828 88 S CB 1.207 64.399 63.200 -0.014 0.000 1.086 88 S HN 0.418 nan 8.310 nan 0.000 0.461 89 E N 0.789 120.942 120.200 -0.079 0.000 2.414 89 E HA 0.295 4.646 4.350 0.002 0.000 0.263 89 E C 0.087 176.561 176.600 -0.210 0.000 1.000 89 E CA -0.038 56.288 56.400 -0.123 0.000 0.914 89 E CB 0.668 30.323 29.700 -0.075 0.000 0.948 89 E HN 0.617 nan 8.360 nan 0.000 0.444 90 T N 4.040 118.387 114.554 -0.344 0.000 2.828 90 T HA 0.292 4.643 4.350 0.002 0.000 0.290 90 T C -2.260 172.292 174.700 -0.247 0.000 1.019 90 T CA -1.651 60.142 62.100 -0.511 0.000 1.031 90 T CB 0.781 69.139 68.868 -0.849 0.000 1.001 90 T HN 0.400 nan 8.240 nan 0.000 0.531 91 P HA 0.209 nan 4.420 nan 0.000 0.271 91 P C -0.903 176.454 177.300 0.094 0.000 1.233 91 P CA -0.229 62.881 63.100 0.016 0.000 0.789 91 P CB 0.323 32.081 31.700 0.096 0.000 0.951 92 R N -0.037 120.503 120.500 0.066 0.000 2.428 92 R HA 0.630 4.971 4.340 0.002 0.000 0.294 92 R C -1.227 175.164 176.300 0.151 0.000 1.000 92 R CA -0.857 55.310 56.100 0.111 0.000 0.960 92 R CB 0.464 30.757 30.300 -0.012 0.000 1.076 92 R HN 0.104 nan 8.270 nan 0.000 0.475 93 V N 3.302 123.381 119.914 0.275 0.000 2.581 93 V HA 0.289 4.410 4.120 0.002 0.000 0.303 93 V C 0.294 176.625 176.094 0.396 0.000 1.041 93 V CA -0.959 61.505 62.300 0.274 0.000 0.907 93 V CB 1.739 33.741 31.823 0.297 0.000 0.994 93 V HN 0.719 nan 8.190 nan 0.000 0.442 94 V N 2.291 122.387 119.914 0.304 0.000 2.607 94 V HA 0.576 4.697 4.120 0.002 0.000 0.289 94 V C -1.174 175.102 176.094 0.303 0.000 1.053 94 V CA -0.292 62.240 62.300 0.387 0.000 0.996 94 V CB 0.915 32.903 31.823 0.276 0.000 0.995 94 V HN 0.668 nan 8.190 nan 0.000 0.476 95 Y N 4.089 124.503 120.300 0.191 0.000 2.332 95 Y HA 0.482 5.033 4.550 0.002 0.000 0.326 95 Y C 0.433 176.406 175.900 0.123 0.000 0.978 95 Y CA -1.044 57.161 58.100 0.176 0.000 1.205 95 Y CB 1.616 40.243 38.460 0.278 0.000 1.131 95 Y HN 0.901 nan 8.280 nan 0.000 0.462 96 N N 2.033 120.803 118.700 0.117 0.000 2.727 96 N HA 0.527 5.268 4.740 0.002 0.000 0.252 96 N C -1.184 174.366 175.510 0.066 0.000 1.283 96 N CA -0.467 52.638 53.050 0.092 0.000 0.782 96 N CB 1.634 40.163 38.487 0.071 0.000 1.199 96 N HN 0.344 nan 8.380 nan 0.000 0.520 97 S N 0.740 116.493 115.700 0.088 0.000 2.756 97 S HA 0.108 4.579 4.470 0.002 0.000 0.295 97 S C -0.195 174.481 174.600 0.126 0.000 0.945 97 S CA -0.721 57.528 58.200 0.081 0.000 0.838 97 S CB 0.952 64.184 63.200 0.053 0.000 1.042 97 S HN 0.556 nan 8.310 nan 0.000 0.467 98 R N 1.280 121.857 120.500 0.129 0.000 2.323 98 R HA 0.086 4.427 4.340 0.002 0.000 0.198 98 R C 0.110 176.498 176.300 0.148 0.000 0.988 98 R CA 0.533 56.763 56.100 0.217 0.000 1.041 98 R CB -0.219 30.181 30.300 0.166 0.000 0.926 98 R HN 0.541 nan 8.270 nan 0.000 0.476 99 T N 2.064 116.674 114.554 0.093 0.000 2.737 99 T HA 0.030 4.381 4.350 0.002 0.000 0.296 99 T C -0.202 174.541 174.700 0.072 0.000 0.922 99 T CA -0.227 61.894 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 3.955 124.358 120.400 0.005 0.000 2.433 100 D HA -0.031 4.610 4.640 0.002 0.000 0.274 100 D C 0.400 176.795 176.300 0.157 0.000 1.344 100 D CA 0.769 54.812 54.000 0.072 0.000 0.989 100 D CB 0.543 41.304 40.800 -0.066 0.000 1.116 100 D HN 0.429 nan 8.370 nan 0.000 0.533 101 K N 3.937 124.491 120.400 0.256 0.000 2.138 101 K HA 0.352 4.673 4.320 0.002 0.000 0.263 101 K C -2.634 174.234 176.600 0.446 0.000 0.965 101 K CA -1.857 54.583 56.287 0.255 0.000 0.868 101 K CB 1.915 34.441 32.500 0.043 0.000 1.083 101 K HN 0.086 nan 8.250 nan 0.000 0.443 102 P HA 0.103 nan 4.420 nan 0.000 0.282 102 P C -0.953 176.583 177.300 0.394 0.000 1.249 102 P CA -0.524 62.755 63.100 0.297 0.000 0.806 102 P CB 0.396 32.152 31.700 0.093 0.000 0.984 103 W N 4.153 125.504 121.300 0.086 0.000 2.316 103 W HA 0.362 5.023 4.660 0.001 0.000 0.311 103 W C -2.614 173.887 176.519 -0.029 0.000 1.217 103 W CA -3.653 53.783 57.345 0.153 0.000 1.199 103 W CB -0.912 28.637 29.460 0.148 0.000 1.202 103 W HN 0.279 nan 8.180 nan 0.000 0.528 104 P HA 0.050 nan 4.420 nan 0.000 0.262 104 P C -0.552 176.460 177.300 -0.480 0.000 1.455 104 P CA 0.281 63.172 63.100 -0.349 0.000 1.217 104 P CB 0.264 31.729 31.700 -0.391 0.000 1.625 105 V N 3.562 123.169 119.914 -0.512 0.000 2.385 105 V HA 0.527 4.648 4.120 0.002 0.000 0.277 105 V C 0.160 176.069 176.094 -0.308 0.000 1.012 105 V CA -0.689 61.306 62.300 -0.507 0.000 0.832 105 V CB 1.525 32.730 31.823 -1.030 0.000 1.028 105 V HN 0.550 nan 8.190 nan 0.000 0.436 106 A N 5.358 128.097 122.820 -0.135 0.000 2.318 106 A HA 0.886 5.207 4.320 0.002 0.000 0.317 106 A C -1.114 176.470 177.584 -0.000 0.000 1.159 106 A CA -0.534 51.468 52.037 -0.059 0.000 0.799 106 A CB 1.179 20.274 19.000 0.159 0.000 1.194 106 A HN 0.617 nan 8.150 nan 0.000 0.479 107 L N 2.628 123.723 121.223 -0.214 0.000 2.276 107 L HA 0.439 4.780 4.340 0.002 0.000 0.286 107 L C -1.227 175.494 176.870 -0.248 0.000 1.061 107 L CA 0.211 54.916 54.840 -0.224 0.000 0.807 107 L CB 0.378 42.222 42.059 -0.359 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 0.530 5.081 4.550 0.002 0.000 0.326 108 Y C -0.458 175.446 175.900 0.007 0.000 0.969 108 Y CA -0.639 57.433 58.100 -0.045 0.000 1.270 108 Y CB 0.787 39.231 38.460 -0.026 0.000 1.103 108 Y HN 0.309 nan 8.280 nan 0.000 0.491 109 L N 3.285 124.536 121.223 0.046 0.000 2.322 109 L HA 0.708 5.049 4.340 0.002 0.000 0.281 109 L C -0.117 176.871 176.870 0.198 0.000 1.014 109 L CA -0.676 54.212 54.840 0.081 0.000 0.815 109 L CB 1.951 43.898 42.059 -0.187 0.000 1.247 109 L HN 0.411 nan 8.230 nan 0.000 0.421 110 T N 2.422 117.174 114.554 0.331 0.000 2.855 110 T HA 0.460 4.812 4.350 0.002 0.000 0.281 110 T C -2.621 172.316 174.700 0.396 0.000 1.007 110 T CA -1.530 60.764 62.100 0.324 0.000 1.009 110 T CB 2.057 71.029 68.868 0.173 0.000 0.983 110 T HN 0.272 nan 8.240 nan 0.000 0.455 111 P HA 0.294 nan 4.420 nan 0.000 0.280 111 P C -0.471 176.739 177.300 -0.150 0.000 1.244 111 P CA -0.662 62.288 63.100 -0.249 0.000 0.784 111 P CB 0.512 32.073 31.700 -0.232 0.000 0.913 112 V N 0.343 120.129 119.914 -0.212 0.000 2.686 112 V HA 0.244 4.365 4.120 0.002 0.000 0.295 112 V C 1.751 177.780 176.094 -0.109 0.000 1.057 112 V CA -0.041 62.192 62.300 -0.112 0.000 1.012 112 V CB 0.909 32.677 31.823 -0.092 0.000 1.006 112 V HN 0.600 nan 8.190 nan 0.000 0.477 113 S N 2.361 118.021 115.700 -0.067 0.000 2.413 113 S HA -0.274 4.197 4.470 0.002 0.000 0.237 113 S C 2.105 176.669 174.600 -0.060 0.000 1.044 113 S CA 2.497 60.662 58.200 -0.058 0.000 1.024 113 S CB -0.482 62.694 63.200 -0.040 0.000 0.829 113 S HN 1.246 nan 8.310 nan 0.000 0.475 114 S N 0.689 116.353 115.700 -0.060 0.000 2.400 114 S HA 0.093 4.564 4.470 0.002 0.000 0.232 114 S C 0.993 175.551 174.600 -0.070 0.000 1.025 114 S CA 0.924 59.094 58.200 -0.051 0.000 0.993 114 S CB -0.901 62.271 63.200 -0.047 0.000 0.808 114 S HN 0.807 nan 8.310 nan 0.000 0.478 115 A N -0.383 122.365 122.820 -0.120 0.000 2.407 115 A HA 0.524 4.845 4.320 0.002 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 -0.137 0.000 0.803 115 A CB -0.496 18.355 19.000 -0.248 0.000 1.083 115 A HN 0.713 nan 8.150 nan 0.000 0.512 116 G N -2.526 106.238 108.800 -0.061 0.000 3.198 116 G HA2 0.451 4.412 3.960 0.002 0.000 0.212 116 G HA3 0.451 4.412 3.960 0.002 0.000 0.212 116 G C 0.603 175.494 174.900 -0.014 0.000 1.467 116 G CA 1.105 46.188 45.100 -0.029 0.000 0.740 116 G HN 1.477 nan 8.290 nan 0.000 0.930 117 G N 0.029 108.827 108.800 -0.003 0.000 2.581 117 G HA2 0.387 4.348 3.960 0.002 0.000 0.194 117 G HA3 0.387 4.348 3.960 0.002 0.000 0.194 117 G C -0.510 174.406 174.900 0.027 0.000 1.814 117 G CA 0.508 45.616 45.100 0.013 0.000 0.745 117 G HN 0.510 nan 8.290 nan 0.000 0.802 118 V N 3.052 122.988 119.914 0.035 0.000 2.359 118 V HA 0.395 4.516 4.120 0.002 0.000 0.248 118 V C 1.549 177.681 176.094 0.063 0.000 1.091 118 V CA 0.520 62.852 62.300 0.053 0.000 1.103 118 V CB -0.009 31.845 31.823 0.052 0.000 1.176 118 V HN 0.684 nan 8.190 nan 0.000 0.488 119 A N 5.971 128.845 122.820 0.090 0.000 1.874 119 A HA 0.222 4.544 4.320 0.002 0.000 0.214 119 A C 0.898 178.595 177.584 0.188 0.000 1.189 119 A CA 0.954 53.066 52.037 0.126 0.000 0.615 119 A CB 0.052 19.165 19.000 0.188 0.000 0.830 119 A HN 0.614 nan 8.150 nan 0.000 0.443 120 I N -0.508 120.172 120.570 0.183 0.000 2.569 120 I HA 0.328 4.499 4.170 0.002 0.000 0.296 120 I C -0.305 175.876 176.117 0.106 0.000 1.028 120 I CA -0.998 60.390 61.300 0.146 0.000 1.082 120 I CB 2.154 40.231 38.000 0.129 0.000 1.264 120 I HN -0.031 nan 8.210 nan 0.000 0.429 121 K N 2.816 123.274 120.400 0.096 0.000 2.332 121 K HA 0.432 4.753 4.320 0.002 0.000 0.246 121 K C 0.509 177.163 176.600 0.090 0.000 1.066 121 K CA -0.068 56.271 56.287 0.087 0.000 0.898 121 K CB 0.389 32.941 32.500 0.087 0.000 1.192 121 K HN 0.688 nan 8.250 nan 0.000 0.509 122 A N -0.246 122.627 122.820 0.088 0.000 2.500 122 A HA 0.391 4.712 4.320 0.002 0.000 0.267 122 A C 0.569 178.222 177.584 0.116 0.000 1.290 122 A CA 0.532 52.624 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 -0.014 108.871 108.800 0.141 0.000 5.473 123 G HA2 0.365 4.327 3.960 0.002 0.000 0.206 123 G HA3 0.365 4.327 3.960 0.002 0.000 0.206 123 G C -0.047 175.004 174.900 0.251 0.000 0.904 123 G CA 0.518 45.734 45.100 0.192 0.000 0.697 123 G HN 0.707 nan 8.290 nan 0.000 0.279 124 S N -0.500 115.332 115.700 0.220 0.000 2.766 124 S HA 0.846 5.317 4.470 0.002 0.000 0.307 124 S C -0.556 174.037 174.600 -0.011 0.000 1.121 124 S CA -0.936 57.360 58.200 0.159 0.000 0.980 124 S CB 2.179 65.431 63.200 0.087 0.000 1.159 124 S HN 0.666 nan 8.310 nan 0.000 0.546 125 L N 0.956 122.007 121.223 -0.286 0.000 2.292 125 L HA 0.524 4.865 4.340 0.002 0.000 0.284 125 L C 0.283 176.996 176.870 -0.262 0.000 1.065 125 L CA -0.283 54.132 54.840 -0.709 0.000 0.806 125 L CB 0.033 41.613 42.059 -0.799 0.000 1.175 125 L HN 0.877 nan 8.230 nan 0.000 0.431 126 I N 3.368 123.808 120.570 -0.217 0.000 2.522 126 I HA 0.281 4.452 4.170 0.002 0.000 0.240 126 I C 0.898 177.120 176.117 0.175 0.000 1.078 126 I CA 0.753 62.053 61.300 -0.000 0.000 1.422 126 I CB -0.052 37.935 38.000 -0.022 0.000 1.188 126 I HN 0.747 nan 8.210 nan 0.000 0.442 127 A N -0.170 122.728 122.820 0.131 0.000 2.525 127 A HA 0.749 5.070 4.320 0.002 0.000 0.291 127 A C -1.292 176.409 177.584 0.195 0.000 1.268 127 A CA -0.303 51.944 52.037 0.351 0.000 0.712 127 A CB 1.880 21.106 19.000 0.376 0.000 1.320 127 A HN -0.122 nan 8.150 nan 0.000 0.456 128 V N 1.317 121.435 119.914 0.339 0.000 2.658 128 V HA 0.240 4.361 4.120 0.002 0.000 0.259 128 V C -1.000 175.271 176.094 0.295 0.000 0.933 128 V CA 0.007 62.455 62.300 0.246 0.000 0.871 128 V CB 0.582 32.543 31.823 0.230 0.000 1.062 128 V HN 0.624 nan 8.190 nan 0.000 0.479 129 L N 4.433 125.834 121.223 0.297 0.000 2.361 129 L HA 0.496 4.837 4.340 0.002 0.000 0.278 129 L C -0.181 176.970 176.870 0.468 0.000 1.113 129 L CA 0.066 55.103 54.840 0.328 0.000 0.849 129 L CB 0.850 43.066 42.059 0.262 0.000 1.155 129 L HN 0.393 nan 8.230 nan 0.000 0.452 130 I N 4.892 125.693 120.570 0.386 0.000 2.321 130 I HA 0.271 4.442 4.170 0.002 0.000 0.291 130 I C -0.143 176.231 176.117 0.428 0.000 0.998 130 I CA -0.425 61.095 61.300 0.367 0.000 1.227 130 I CB 1.845 39.975 38.000 0.217 0.000 1.368 130 I HN 0.498 nan 8.210 nan 0.000 0.466 131 L N 7.209 128.690 121.223 0.430 0.000 2.276 131 L HA 0.455 4.796 4.340 0.002 0.000 0.286 131 L C -0.069 176.908 176.870 0.178 0.000 1.061 131 L CA -0.515 54.462 54.840 0.229 0.000 0.807 131 L CB 0.722 42.678 42.059 -0.172 0.000 1.177 131 L HN 0.591 nan 8.230 nan 0.000 0.429 132 R N 4.548 125.121 120.500 0.121 0.000 2.338 132 R HA 0.355 4.696 4.340 0.002 0.000 0.317 132 R C -1.049 175.225 176.300 -0.045 0.000 0.968 132 R CA -0.360 55.782 56.100 0.070 0.000 0.849 132 R CB 1.094 31.424 30.300 0.050 0.000 1.128 132 R HN 0.655 nan 8.270 nan 0.000 0.448 133 Q N 3.359 123.127 119.800 -0.053 0.000 2.340 133 Q HA 0.415 4.756 4.340 0.002 0.000 0.268 133 Q C -1.267 174.641 176.000 -0.153 0.000 1.031 133 Q CA -0.449 55.191 55.803 -0.271 0.000 0.804 133 Q CB 2.019 30.409 28.738 -0.579 0.000 1.286 133 Q HN 0.961 nan 8.270 nan 0.000 0.448 134 T N 0.544 114.994 114.554 -0.174 0.000 2.618 134 T HA 0.772 5.123 4.350 0.002 0.000 0.286 134 T C -0.833 173.765 174.700 -0.171 0.000 1.027 134 T CA -0.631 61.400 62.100 -0.116 0.000 1.063 134 T CB 1.442 70.299 68.868 -0.017 0.000 1.440 134 T HN 0.793 nan 8.240 nan 0.000 0.505 135 N N -1.272 117.323 118.700 -0.175 0.000 3.348 135 N HA 0.187 4.928 4.740 0.002 0.000 0.233 135 N C -1.198 174.166 175.510 -0.244 0.000 1.440 135 N CA -0.705 52.119 53.050 -0.376 0.000 0.887 135 N CB 0.085 38.461 38.487 -0.186 0.000 1.410 135 N HN 0.879 nan 8.380 nan 0.000 0.502 136 N N -1.530 116.995 118.700 -0.292 0.000 2.389 136 N HA 0.075 4.816 4.740 0.002 0.000 0.237 136 N C -0.559 175.019 175.510 0.114 0.000 1.148 136 N CA -0.356 52.681 53.050 -0.022 0.000 0.854 136 N CB 0.036 38.544 38.487 0.036 0.000 1.115 136 N HN 0.471 nan 8.380 nan 0.000 0.492 137 Y N 1.319 121.588 120.300 -0.051 0.000 2.678 137 Y HA 0.245 4.796 4.550 0.002 0.000 0.274 137 Y C 0.179 176.079 175.900 0.000 0.000 1.114 137 Y CA 0.253 58.347 58.100 -0.009 0.000 1.274 137 Y CB 0.439 38.907 38.460 0.012 0.000 1.438 137 Y HN 0.222 nan 8.280 nan 0.000 0.493 138 N N -1.559 117.127 118.700 -0.022 0.000 3.387 138 N HA 0.089 4.830 4.740 0.002 0.000 0.322 138 N C 0.004 175.476 175.510 -0.062 0.000 1.588 138 N CA 0.252 53.235 53.050 -0.112 0.000 0.778 138 N CB 0.536 38.948 38.487 -0.125 0.000 1.883 138 N HN -0.016 nan 8.380 nan 0.000 0.628 139 S N -1.347 114.308 115.700 -0.075 0.000 2.803 139 S HA 0.024 4.495 4.470 0.002 0.000 0.226 139 S C -0.280 174.228 174.600 -0.155 0.000 0.962 139 S CA -0.106 58.040 58.200 -0.091 0.000 0.968 139 S CB -0.906 62.248 63.200 -0.078 0.000 0.786 139 S HN 0.409 nan 8.310 nan 0.000 0.527 140 D N 3.056 123.364 120.400 -0.154 0.000 2.371 140 D HA 0.273 4.914 4.640 0.002 0.000 0.256 140 D C -0.627 175.391 176.300 -0.470 0.000 1.193 140 D CA 0.658 54.454 54.000 -0.341 0.000 0.881 140 D CB 0.552 41.313 40.800 -0.065 0.000 1.143 140 D HN 0.296 nan 8.370 nan 0.000 0.473 141 D N 3.861 123.759 120.400 -0.837 0.000 2.375 141 D HA 0.148 4.789 4.640 0.002 0.000 0.241 141 D C -1.232 174.679 176.300 -0.648 0.000 1.361 141 D CA -0.383 53.299 54.000 -0.530 0.000 0.995 141 D CB 0.077 40.707 40.800 -0.283 0.000 1.312 141 D HN 0.141 nan 8.370 nan 0.000 0.576 142 F N 0.537 120.513 119.950 0.044 0.000 2.594 142 F HA 0.448 4.977 4.527 0.002 0.000 0.335 142 F C 0.782 176.648 175.800 0.109 0.000 1.058 142 F CA -0.849 57.188 58.000 0.062 0.000 0.981 142 F CB 1.733 40.788 39.000 0.091 0.000 1.289 142 F HN -0.029 nan 8.300 nan 0.000 0.490 143 Q N 1.701 121.664 119.800 0.272 0.000 2.700 143 Q HA 0.280 4.621 4.340 0.002 0.000 0.249 143 Q C -1.482 174.592 176.000 0.123 0.000 1.033 143 Q CA -0.535 55.383 55.803 0.190 0.000 0.804 143 Q CB 0.716 29.514 28.738 0.100 0.000 1.164 143 Q HN 0.421 nan 8.270 nan 0.000 0.500 144 F N 1.598 121.523 119.950 -0.042 0.000 2.506 144 F HA -0.001 4.527 4.527 0.002 0.000 0.353 144 F C 0.601 176.184 175.800 -0.363 0.000 1.194 144 F CA -0.124 57.747 58.000 -0.214 0.000 1.048 144 F CB -0.176 38.761 39.000 -0.106 0.000 1.160 144 F HN 0.110 nan 8.300 nan 0.000 0.598 145 V N 2.803 122.517 119.914 -0.332 0.000 2.953 145 V HA 0.301 4.422 4.120 0.002 0.000 0.304 145 V C -0.398 175.344 176.094 -0.587 0.000 1.073 145 V CA -0.762 61.384 62.300 -0.257 0.000 1.064 145 V CB 0.972 32.719 31.823 -0.127 0.000 1.047 145 V HN 0.660 nan 8.190 nan 0.000 0.478 146 W N 0.686 122.043 121.300 0.094 0.000 3.217 146 W HA 0.547 5.208 4.660 0.002 0.000 0.323 146 W C -0.629 175.930 176.519 0.067 0.000 1.216 146 W CA -0.563 56.835 57.345 0.090 0.000 1.194 146 W CB 1.348 30.891 29.460 0.139 0.000 1.397 146 W HN 0.305 nan 8.180 nan 0.000 0.537 147 N N 2.734 121.602 118.700 0.280 0.000 2.491 147 N HA 0.363 5.104 4.740 0.002 0.000 0.274 147 N C -1.231 174.360 175.510 0.135 0.000 1.023 147 N CA -0.483 52.656 53.050 0.148 0.000 0.902 147 N CB 1.768 40.374 38.487 0.198 0.000 1.267 147 N HN 0.215 nan 8.380 nan 0.000 0.503 148 I N 2.827 123.399 120.570 0.004 0.000 2.371 148 I HA 0.292 4.463 4.170 0.002 0.000 0.290 148 I C -0.255 175.767 176.117 -0.160 0.000 1.028 148 I CA -0.193 61.096 61.300 -0.019 0.000 1.345 148 I CB -0.349 37.637 38.000 -0.024 0.000 1.407 148 I HN 0.318 nan 8.210 nan 0.000 0.501 149 Y N 3.394 123.595 120.300 -0.164 0.000 2.536 149 Y HA 0.659 5.210 4.550 0.002 0.000 0.347 149 Y C 0.217 176.106 175.900 -0.019 0.000 1.000 149 Y CA -1.120 56.918 58.100 -0.104 0.000 1.051 149 Y CB 2.026 40.386 38.460 -0.166 0.000 1.259 149 Y HN 0.601 nan 8.280 nan 0.000 0.468 150 A N 1.964 124.890 122.820 0.176 0.000 2.273 150 A HA 0.396 4.717 4.320 0.002 0.000 0.315 150 A C 0.061 177.743 177.584 0.163 0.000 1.256 150 A CA -0.733 51.383 52.037 0.132 0.000 0.851 150 A CB 0.200 19.243 19.000 0.072 0.000 1.172 150 A HN 0.875 nan 8.150 nan 0.000 0.508 151 N N 1.855 120.654 118.700 0.164 0.000 2.521 151 N HA -0.048 4.694 4.740 0.002 0.000 0.188 151 N C -0.215 175.352 175.510 0.095 0.000 1.146 151 N CA 0.489 53.623 53.050 0.140 0.000 0.893 151 N CB 0.134 38.697 38.487 0.126 0.000 0.975 151 N HN 0.859 nan 8.380 nan 0.000 0.451 152 N N 0.111 118.862 118.700 0.085 0.000 2.229 152 N HA 0.144 4.886 4.740 0.002 0.000 0.298 152 N C -1.453 174.098 175.510 0.068 0.000 1.114 152 N CA -0.492 52.597 53.050 0.066 0.000 0.776 152 N CB 1.550 40.068 38.487 0.053 0.000 1.501 152 N HN -0.243 nan 8.380 nan 0.000 0.474 153 D N 1.087 121.525 120.400 0.064 0.000 2.343 153 D HA 0.155 4.796 4.640 0.002 0.000 0.255 153 D C 0.429 176.771 176.300 0.069 0.000 1.187 153 D CA -0.037 54.004 54.000 0.068 0.000 0.875 153 D CB 1.625 42.462 40.800 0.061 0.000 1.136 153 D HN 0.225 nan 8.370 nan 0.000 0.469 154 V N 2.433 122.399 119.914 0.086 0.000 2.904 154 V HA 0.379 4.501 4.120 0.002 0.000 0.305 154 V C 0.677 176.834 176.094 0.105 0.000 1.067 154 V CA -0.526 61.833 62.300 0.099 0.000 1.044 154 V CB 1.882 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 2.120 122.092 119.914 0.098 0.000 3.049 155 V HA 0.479 4.600 4.120 0.002 0.000 0.309 155 V C -0.612 175.523 176.094 0.069 0.000 1.148 155 V CA -0.509 61.835 62.300 0.073 0.000 0.990 155 V CB 2.424 34.277 31.823 0.050 0.000 1.039 155 V HN 0.520 nan 8.190 nan 0.000 0.430 156 V N 3.141 123.076 119.914 0.036 0.000 2.502 156 V HA 0.282 4.403 4.120 0.002 0.000 0.261 156 V C -2.536 173.553 176.094 -0.007 0.000 0.996 156 V CA -1.590 60.716 62.300 0.010 0.000 1.095 156 V CB 0.763 32.562 31.823 -0.040 0.000 1.325 156 V HN 0.743 nan 8.190 nan 0.000 0.574 157 P HA -0.168 nan 4.420 nan 0.000 0.267 157 P C 0.568 177.857 177.300 -0.020 0.000 1.145 157 P CA 1.130 64.226 63.100 -0.006 0.000 0.753 157 P CB 0.304 32.000 31.700 -0.008 0.000 0.748 158 T N 2.120 116.666 114.554 -0.014 0.000 2.913 158 T HA 0.539 4.890 4.350 0.002 0.000 0.297 158 T C 0.451 175.124 174.700 -0.045 0.000 1.029 158 T CA 0.364 62.454 62.100 -0.016 0.000 1.104 158 T CB -0.033 68.842 68.868 0.013 0.000 0.964 158 T HN 0.478 nan 8.240 nan 0.000 0.532 159 G N 1.545 110.306 108.800 -0.065 0.000 2.866 159 G HA2 0.623 4.584 3.960 0.002 0.000 0.289 159 G HA3 0.623 4.584 3.960 0.002 0.000 0.289 159 G C 0.192 174.994 174.900 -0.164 0.000 1.396 159 G CA -0.387 44.632 45.100 -0.135 0.000 0.848 159 G HN 0.998 nan 8.290 nan 0.000 0.515 160 G N -0.978 107.656 108.800 -0.278 0.000 2.134 160 G HA2 0.231 4.192 3.960 0.002 0.000 0.246 160 G HA3 0.231 4.192 3.960 0.002 0.000 0.246 160 G C 0.580 175.450 174.900 -0.050 0.000 1.024 160 G CA 0.480 45.438 45.100 -0.238 0.000 0.895 160 G HN 0.687 nan 8.290 nan 0.000 0.420 161 c N 1.980 120.656 118.600 0.127 0.000 2.580 161 c HA 0.206 4.777 4.570 0.002 0.000 0.371 161 c C 1.003 175.018 174.090 -0.125 0.000 1.308 161 c CA -0.459 55.878 56.329 0.015 0.000 2.428 161 c CB 0.998 43.564 42.510 0.094 0.000 2.529 161 c HN 0.844 nan 8.230 nan 0.000 0.657 162 D N 0.703 120.948 120.400 -0.258 0.000 2.349 162 D HA 0.186 4.827 4.640 0.002 0.000 0.266 162 D C -0.273 175.896 176.300 -0.218 0.000 1.293 162 D CA 0.127 53.936 54.000 -0.318 0.000 0.926 162 D CB 0.425 40.835 40.800 -0.649 0.000 1.090 162 D HN 0.282 nan 8.370 nan 0.000 0.502 163 V N 4.324 124.110 119.914 -0.214 0.000 2.276 163 V HA 0.127 4.248 4.120 0.002 0.000 0.249 163 V C 0.306 176.324 176.094 -0.126 0.000 1.160 163 V CA -0.446 61.714 62.300 -0.233 0.000 1.042 163 V CB 0.237 31.848 31.823 -0.353 0.000 1.224 163 V HN 0.500 nan 8.190 nan 0.000 0.496 164 S N 3.876 119.545 115.700 -0.052 0.000 2.499 164 S HA 0.724 5.195 4.470 0.002 0.000 0.275 164 S C 0.348 174.942 174.600 -0.011 0.000 1.257 164 S CA -0.225 57.972 58.200 -0.005 0.000 1.050 164 S CB 1.193 64.433 63.200 0.066 0.000 0.937 164 S HN 0.988 nan 8.310 nan 0.000 0.490 165 A N 3.953 126.763 122.820 -0.018 0.000 2.604 165 A HA 0.422 4.743 4.320 0.002 0.000 0.285 165 A C 0.766 178.342 177.584 -0.014 0.000 1.095 165 A CA -0.771 51.256 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 1.050 121.546 120.500 -0.006 0.000 2.248 166 R HA -0.202 4.139 4.340 0.002 0.000 0.236 166 R C -0.020 176.275 176.300 -0.010 0.000 1.111 166 R CA 2.544 58.641 56.100 -0.005 0.000 0.894 166 R CB -0.318 29.980 30.300 -0.002 0.000 0.905 166 R HN 0.954 nan 8.270 nan 0.000 0.426 167 D N -3.819 116.575 120.400 -0.011 0.000 2.926 167 D HA -0.059 4.582 4.640 0.002 0.000 0.272 167 D C -0.898 175.395 176.300 -0.012 0.000 1.172 167 D CA -0.595 53.397 54.000 -0.012 0.000 0.731 167 D CB 0.613 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 1.047 120.952 119.914 -0.014 0.000 2.725 168 V HA 0.073 4.194 4.120 0.002 0.000 0.283 168 V C -0.090 175.997 176.094 -0.011 0.000 0.977 168 V CA 1.117 63.408 62.300 -0.016 0.000 1.184 168 V CB -1.122 30.693 31.823 -0.014 0.000 0.863 168 V HN 0.628 nan 8.190 nan 0.000 0.459 169 T N 6.644 121.191 114.554 -0.013 0.000 2.918 169 T HA 0.420 4.771 4.350 0.002 0.000 0.302 169 T C 0.019 174.716 174.700 -0.005 0.000 1.045 169 T CA -0.307 61.790 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 2.376 122.293 119.914 0.006 0.000 2.713 170 V HA 0.474 4.595 4.120 0.002 0.000 0.307 170 V C 0.391 176.500 176.094 0.025 0.000 1.052 170 V CA -0.804 61.503 62.300 0.012 0.000 0.967 170 V CB 1.976 33.810 31.823 0.019 0.000 1.019 170 V HN 0.960 nan 8.190 nan 0.000 0.459 171 T N 4.418 118.992 114.554 0.033 0.000 2.770 171 T HA 0.529 4.880 4.350 0.002 0.000 0.283 171 T C -0.171 174.604 174.700 0.126 0.000 0.988 171 T CA -0.430 61.719 62.100 0.080 0.000 0.957 171 T CB 0.817 69.719 68.868 0.057 0.000 0.930 171 T HN 0.399 nan 8.240 nan 0.000 0.443 172 L N 6.207 127.508 121.223 0.129 0.000 2.601 172 L HA 0.120 4.461 4.340 0.002 0.000 0.277 172 L C -1.149 175.815 176.870 0.157 0.000 1.219 172 L CA -1.296 53.607 54.840 0.105 0.000 0.915 172 L CB -0.205 41.892 42.059 0.062 0.000 1.160 172 L HN 0.403 nan 8.230 nan 0.000 0.494 173 P HA 0.021 nan 4.420 nan 0.000 0.310 173 P C -0.516 176.823 177.300 0.064 0.000 1.309 173 P CA -0.254 62.933 63.100 0.144 0.000 0.753 173 P CB 0.286 32.039 31.700 0.090 0.000 1.491 174 D N -4.213 116.223 120.400 0.060 0.000 9.143 174 D HA -0.226 4.415 4.640 0.002 0.000 0.348 174 D C 0.672 176.909 176.300 -0.105 0.000 2.867 174 D CA 0.696 54.727 54.000 0.051 0.000 2.085 174 D CB -1.563 39.255 40.800 0.030 0.000 1.165 174 D HN 0.351 nan 8.370 nan 0.000 1.153 175 Y N -0.247 119.920 120.300 -0.222 0.000 2.184 175 Y HA 0.089 4.640 4.550 0.002 0.000 0.290 175 Y C -0.870 174.739 175.900 -0.484 0.000 1.129 175 Y CA 1.232 59.141 58.100 -0.319 0.000 1.144 175 Y CB -1.241 37.131 38.460 -0.146 0.000 0.995 175 Y HN 0.288 nan 8.280 nan 0.000 0.513 176 P HA 0.130 nan 4.420 nan 0.000 0.241 176 P C -0.104 177.046 177.300 -0.250 0.000 1.760 176 P CA 0.687 63.692 63.100 -0.159 0.000 1.081 176 P CB -0.046 31.613 31.700 -0.068 0.000 1.975 177 G N -0.048 108.448 108.800 -0.506 0.000 2.530 177 G HA2 0.506 4.467 3.960 0.002 0.000 0.316 177 G HA3 0.506 4.467 3.960 0.002 0.000 0.316 177 G C -1.236 173.690 174.900 0.043 0.000 1.298 177 G CA -0.696 44.207 45.100 -0.329 0.000 0.948 177 G HN 0.284 nan 8.290 nan 0.000 0.486 178 S N 0.491 116.267 115.700 0.126 0.000 2.428 178 S HA 0.276 4.747 4.470 0.002 0.000 0.269 178 S C -0.763 173.890 174.600 0.089 0.000 1.026 178 S CA -0.354 57.924 58.200 0.130 0.000 1.019 178 S CB 0.479 63.726 63.200 0.078 0.000 1.191 178 S HN 1.711 nan 8.310 nan 0.000 0.429 179 V N 3.204 123.170 119.914 0.087 0.000 2.260 179 V HA 0.633 4.755 4.120 0.002 0.000 0.263 179 V C -2.450 173.666 176.094 0.037 0.000 1.036 179 V CA -2.132 60.201 62.300 0.055 0.000 0.874 179 V CB 0.445 32.299 31.823 0.052 0.000 1.116 179 V HN 0.652 nan 8.190 nan 0.000 0.454 180 P HA 0.087 nan 4.420 nan 0.000 0.255 180 P C 0.111 177.422 177.300 0.017 0.000 1.173 180 P CA 0.593 63.708 63.100 0.026 0.000 0.780 180 P CB 0.629 32.345 31.700 0.026 0.000 0.758 181 I N 6.650 127.226 120.570 0.010 0.000 2.416 181 I HA 0.131 4.302 4.170 0.002 0.000 0.288 181 I C -1.798 174.320 176.117 0.003 0.000 1.051 181 I CA -2.301 59.001 61.300 0.003 0.000 1.375 181 I CB 0.353 38.349 38.000 -0.007 0.000 1.407 181 I HN 0.105 nan 8.210 nan 0.000 0.516 182 P HA 0.331 nan 4.420 nan 0.000 0.271 182 P C -0.973 176.328 177.300 0.001 0.000 1.226 182 P CA -0.012 63.090 63.100 0.003 0.000 0.765 182 P CB 0.558 32.261 31.700 0.004 0.000 0.835 183 L N 2.411 123.636 121.223 0.003 0.000 2.639 183 L HA 0.448 4.790 4.340 0.002 0.000 0.264 183 L C -0.494 176.383 176.870 0.011 0.000 0.948 183 L CA -0.057 54.785 54.840 0.003 0.000 0.912 183 L CB 2.281 44.336 42.059 -0.006 0.000 1.294 183 L HN 0.304 nan 8.230 nan 0.000 0.412 184 T N 2.706 117.279 114.554 0.030 0.000 2.906 184 T HA 0.879 5.230 4.350 0.002 0.000 0.295 184 T C -1.666 173.091 174.700 0.095 0.000 1.075 184 T CA -0.450 61.684 62.100 0.057 0.000 1.005 184 T CB 1.880 70.784 68.868 0.060 0.000 1.136 184 T HN 0.234 nan 8.240 nan 0.000 0.498 185 V N 4.698 124.694 119.914 0.137 0.000 2.789 185 V HA 0.570 4.691 4.120 0.002 0.000 0.300 185 V C -1.433 174.795 176.094 0.223 0.000 1.184 185 V CA -0.902 61.484 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 0.987 nan 8.190 nan 0.000 0.430 186 Y N 2.184 122.492 120.300 0.014 0.000 2.609 186 Y HA 0.921 5.472 4.550 0.002 0.000 0.342 186 Y C -0.410 175.505 175.900 0.025 0.000 1.058 186 Y CA -1.041 57.071 58.100 0.020 0.000 1.055 186 Y CB 1.497 39.963 38.460 0.010 0.000 1.292 186 Y HN 0.534 nan 8.280 nan 0.000 0.476 187 c N 0.437 119.063 118.600 0.044 0.000 2.630 187 c HA 0.784 5.355 4.570 0.002 0.000 0.346 187 c C 1.566 175.664 174.090 0.012 0.000 1.245 187 c CA -0.094 56.212 56.329 -0.039 0.000 1.804 187 c CB 1.303 43.839 42.510 0.044 0.000 2.279 187 c HN 1.115 nan 8.230 nan 0.000 0.498 188 A N 0.098 122.902 122.820 -0.026 0.000 2.015 188 A HA 0.032 4.353 4.320 0.002 0.000 0.219 188 A C 0.702 178.303 177.584 0.028 0.000 1.163 188 A CA 1.662 53.701 52.037 0.003 0.000 0.646 188 A CB -0.108 18.875 19.000 -0.030 0.000 0.806 188 A HN 0.744 nan 8.150 nan 0.000 0.448 189 K N 0.088 120.507 120.400 0.031 0.000 2.507 189 K HA 0.247 4.568 4.320 0.002 0.000 0.252 189 K C -0.818 175.815 176.600 0.056 0.000 0.943 189 K CA -0.252 56.058 56.287 0.038 0.000 0.808 189 K CB 1.601 34.116 32.500 0.024 0.000 1.142 189 K HN 0.070 nan 8.250 nan 0.000 0.426 190 S N 3.654 119.389 115.700 0.058 0.000 2.780 190 S HA -0.100 4.371 4.470 0.002 0.000 0.339 190 S C -0.142 174.494 174.600 0.060 0.000 1.183 190 S CA 0.266 58.504 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 0.417 nan 8.310 nan 0.000 0.556 191 Q N 3.567 123.410 119.800 0.073 0.000 2.340 191 Q HA 0.488 4.829 4.340 0.002 0.000 0.268 191 Q C -0.927 175.114 176.000 0.068 0.000 1.031 191 Q CA -1.134 54.716 55.803 0.079 0.000 0.804 191 Q CB 0.619 29.424 28.738 0.112 0.000 1.286 191 Q HN 0.398 nan 8.270 nan 0.000 0.448 192 N N 2.360 121.092 118.700 0.053 0.000 2.411 192 N HA 0.127 4.868 4.740 0.002 0.000 0.265 192 N C -1.070 174.444 175.510 0.006 0.000 1.266 192 N CA 0.459 53.529 53.050 0.032 0.000 0.889 192 N CB 0.373 38.879 38.487 0.030 0.000 1.069 192 N HN 0.534 nan 8.380 nan 0.000 0.476 193 L N 0.779 121.989 121.223 -0.021 0.000 2.304 193 L HA 0.836 5.177 4.340 0.002 0.000 0.268 193 L C 0.882 177.712 176.870 -0.066 0.000 1.010 193 L CA -0.766 54.015 54.840 -0.097 0.000 0.813 193 L CB 1.758 43.769 42.059 -0.080 0.000 1.315 193 L HN 0.601 nan 8.230 nan 0.000 0.445 194 G N -0.069 108.667 108.800 -0.106 0.000 2.677 194 G HA2 0.619 4.580 3.960 0.002 0.000 0.291 194 G HA3 0.619 4.580 3.960 0.002 0.000 0.291 194 G C -2.283 172.564 174.900 -0.089 0.000 1.435 194 G CA -0.308 44.755 45.100 -0.062 0.000 0.826 194 G HN 0.582 nan 8.290 nan 0.000 0.491 195 Y N -1.314 118.799 120.300 -0.311 0.000 2.620 195 Y HA 0.718 5.270 4.550 0.002 0.000 0.331 195 Y C -1.919 173.883 175.900 -0.163 0.000 1.173 195 Y CA -2.321 55.527 58.100 -0.420 0.000 1.076 195 Y CB 0.802 38.672 38.460 -0.984 0.000 1.336 195 Y HN 1.306 nan 8.280 nan 0.000 0.459 196 Y N 1.392 121.592 120.300 -0.166 0.000 2.524 196 Y HA 0.755 5.307 4.550 0.002 0.000 0.347 196 Y C -1.657 174.268 175.900 0.042 0.000 1.005 196 Y CA -2.590 55.416 58.100 -0.155 0.000 1.025 196 Y CB 1.547 39.950 38.460 -0.094 0.000 1.275 196 Y HN 0.753 nan 8.280 nan 0.000 0.460 197 L N 4.314 125.742 121.223 0.341 0.000 2.387 197 L HA 0.291 4.632 4.340 0.002 0.000 0.267 197 L C 0.127 177.281 176.870 0.472 0.000 1.197 197 L CA -0.504 54.544 54.840 0.347 0.000 1.070 197 L CB -0.473 41.797 42.059 0.351 0.000 1.349 197 L HN 0.750 nan 8.230 nan 0.000 0.422 198 S N 0.737 116.724 115.700 0.477 0.000 2.498 198 S HA 0.627 5.098 4.470 0.002 0.000 0.281 198 S C 0.476 175.282 174.600 0.343 0.000 1.265 198 S CA -0.146 58.336 58.200 0.470 0.000 1.071 198 S CB 1.466 64.980 63.200 0.523 0.000 0.894 198 S HN 0.696 nan 8.310 nan 0.000 0.491 199 G N 1.559 110.573 108.800 0.356 0.000 2.570 199 G HA2 0.613 4.574 3.960 0.002 0.000 0.310 199 G HA3 0.613 4.574 3.960 0.002 0.000 0.310 199 G C -1.445 173.602 174.900 0.244 0.000 1.266 199 G CA -0.749 44.574 45.100 0.371 0.000 0.825 199 G HN 0.663 nan 8.290 nan 0.000 0.483 200 T N 0.352 115.059 114.554 0.256 0.000 2.841 200 T HA 0.652 5.003 4.350 0.002 0.000 0.285 200 T C -0.304 174.416 174.700 0.034 0.000 0.991 200 T CA -0.210 61.947 62.100 0.094 0.000 0.966 200 T CB 1.675 70.592 68.868 0.081 0.000 0.962 200 T HN 0.627 nan 8.240 nan 0.000 0.438 201 T N 1.030 115.525 114.554 -0.098 0.000 2.937 201 T HA 0.678 5.029 4.350 0.002 0.000 0.283 201 T C -0.050 174.608 174.700 -0.069 0.000 1.012 201 T CA -0.578 61.433 62.100 -0.149 0.000 0.997 201 T CB 0.872 69.581 68.868 -0.264 0.000 1.136 201 T HN 0.608 nan 8.240 nan 0.000 0.551 202 A N 2.755 125.538 122.820 -0.062 0.000 3.154 202 A HA 0.611 4.932 4.320 0.002 0.000 0.310 202 A C -0.483 177.075 177.584 -0.042 0.000 1.093 202 A CA -0.421 51.593 52.037 -0.037 0.000 1.006 202 A CB -0.576 18.411 19.000 -0.021 0.000 1.084 202 A HN 0.859 nan 8.150 nan 0.000 0.549 203 D N -2.423 117.944 120.400 -0.055 0.000 3.024 203 D HA 0.276 4.917 4.640 0.002 0.000 0.354 203 D C 0.262 176.528 176.300 -0.056 0.000 1.431 203 D CA 0.259 54.229 54.000 -0.049 0.000 0.842 203 D CB 0.488 41.259 40.800 -0.049 0.000 1.437 203 D HN 0.200 nan 8.370 nan 0.000 0.507 204 A N -0.794 121.997 122.820 -0.050 0.000 2.348 204 A HA 0.525 4.846 4.320 0.002 0.000 0.224 204 A C 1.541 179.090 177.584 -0.060 0.000 1.227 204 A CA 0.946 52.953 52.037 -0.050 0.000 0.885 204 A CB -0.449 18.529 19.000 -0.037 0.000 0.933 204 A HN 0.623 nan 8.150 nan 0.000 0.506 205 G N -0.260 108.500 108.800 -0.067 0.000 2.985 205 G HA2 0.014 3.975 3.960 0.002 0.000 0.209 205 G HA3 0.014 3.975 3.960 0.002 0.000 0.209 205 G C 0.425 175.261 174.900 -0.108 0.000 1.165 205 G CA -0.085 44.972 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 4.542 4.740 0.002 0.000 0.266 206 N C 1.057 176.403 175.510 -0.273 0.000 0.949 206 N CA 1.269 54.205 53.050 -0.190 0.000 0.829 206 N CB -0.650 37.747 38.487 -0.149 0.000 0.916 206 N HN 0.626 nan 8.380 nan 0.000 0.558 207 S N -2.113 113.404 115.700 -0.305 0.000 2.874 207 S HA 0.268 4.739 4.470 0.002 0.000 0.257 207 S C 0.090 174.492 174.600 -0.330 0.000 0.975 207 S CA -0.493 57.503 58.200 -0.339 0.000 1.326 207 S CB 0.148 63.264 63.200 -0.141 0.000 1.215 207 S HN 0.230 nan 8.310 nan 0.000 0.679 208 I N 3.269 123.651 120.570 -0.313 0.000 2.697 208 I HA 0.431 4.602 4.170 0.002 0.000 0.279 208 I C -0.768 175.274 176.117 -0.125 0.000 1.171 208 I CA -0.818 60.401 61.300 -0.134 0.000 1.135 208 I CB 0.092 38.053 38.000 -0.064 0.000 1.445 208 I HN 0.097 nan 8.210 nan 0.000 0.541 209 F N 2.377 122.317 119.950 -0.017 0.000 2.650 209 F HA -0.024 4.504 4.527 0.002 0.000 0.355 209 F C 1.830 177.611 175.800 -0.033 0.000 1.163 209 F CA 0.151 58.140 58.000 -0.018 0.000 1.374 209 F CB 0.112 39.103 39.000 -0.014 0.000 1.065 209 F HN 0.376 nan 8.300 nan 0.000 0.616 210 T N -1.025 113.616 114.554 0.144 0.000 2.833 210 T HA 0.191 4.542 4.350 0.002 0.000 0.312 210 T C -0.337 174.387 174.700 0.039 0.000 1.085 210 T CA -0.940 61.196 62.100 0.060 0.000 0.955 210 T CB 0.565 69.455 68.868 0.037 0.000 1.353 210 T HN 0.670 nan 8.240 nan 0.000 0.544 211 N N -0.609 118.095 118.700 0.007 0.000 2.399 211 N HA 0.268 5.009 4.740 0.002 0.000 0.280 211 N C -1.258 174.251 175.510 -0.001 0.000 1.008 211 N CA -0.605 52.436 53.050 -0.015 0.000 0.894 211 N CB 1.275 39.735 38.487 -0.045 0.000 1.273 211 N HN 0.552 nan 8.380 nan 0.000 0.486 212 T N 2.244 116.800 114.554 0.004 0.000 3.579 212 T HA 0.529 4.880 4.350 0.002 0.000 0.328 212 T C -0.388 174.324 174.700 0.020 0.000 1.481 212 T CA -0.337 61.772 62.100 0.014 0.000 1.144 212 T CB 0.025 68.903 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 0.737 5.058 4.320 0.002 0.000 0.292 213 A C 0.555 178.175 177.584 0.061 0.000 1.066 213 A CA -0.673 51.394 52.037 0.051 0.000 0.676 213 A CB 1.060 20.095 19.000 0.057 0.000 1.277 213 A HN 0.290 nan 8.150 nan 0.000 0.413 214 S N -0.023 115.734 115.700 0.096 0.000 2.559 214 S HA 0.272 4.743 4.470 0.002 0.000 0.226 214 S C 0.074 174.777 174.600 0.171 0.000 1.000 214 S CA -0.270 57.987 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 0.691 nan 8.310 nan 0.000 0.497 215 F N 2.893 122.844 119.950 0.002 0.000 2.438 215 F HA 0.354 4.882 4.527 0.002 0.000 0.360 215 F C 0.670 176.472 175.800 0.004 0.000 1.118 215 F CA -0.453 57.549 58.000 0.004 0.000 1.164 215 F CB 0.324 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 6.804 122.725 115.700 0.368 0.000 3.242 216 S HA -0.141 4.330 4.470 0.002 0.000 0.357 216 S C -2.185 172.376 174.600 -0.064 0.000 0.897 216 S CA -0.357 57.891 58.200 0.081 0.000 1.349 216 S CB -0.798 62.392 63.200 -0.016 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 0.340 63.425 63.100 -0.026 0.000 1.252 217 P CB -0.490 31.213 31.700 0.005 0.000 1.869 218 A N 4.179 126.953 122.820 -0.076 0.000 2.483 218 A HA 0.046 4.367 4.320 0.002 0.000 0.238 218 A C 0.540 178.097 177.584 -0.045 0.000 1.070 218 A CA -0.098 51.900 52.037 -0.065 0.000 0.770 218 A CB -0.052 18.891 19.000 -0.096 0.000 1.008 218 A HN 0.490 nan 8.150 nan 0.000 0.497 219 Q N 0.435 120.218 119.800 -0.028 0.000 2.288 219 Q HA 0.457 4.798 4.340 0.002 0.000 0.258 219 Q C 0.784 176.769 176.000 -0.024 0.000 0.957 219 Q CA 0.610 56.402 55.803 -0.018 0.000 0.919 219 Q CB 1.183 29.919 28.738 -0.003 0.000 1.185 219 Q HN 1.549 nan 8.270 nan 0.000 0.408 220 G N 1.609 110.395 108.800 -0.023 0.000 2.353 220 G HA2 -0.196 3.765 3.960 0.002 0.000 0.294 220 G HA3 -0.196 3.765 3.960 0.002 0.000 0.294 220 G C -0.462 174.413 174.900 -0.042 0.000 1.077 220 G CA -0.224 44.862 45.100 -0.024 0.000 1.098 220 G HN 0.440 nan 8.290 nan 0.000 0.511 221 V N 0.586 120.467 119.914 -0.055 0.000 2.385 221 V HA 0.801 4.922 4.120 0.002 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 0.951 32.706 31.823 -0.112 0.000 1.028 221 V HN 1.029 nan 8.190 nan 0.000 0.436 222 G N 3.000 111.754 108.800 -0.077 0.000 3.243 222 G HA2 0.845 4.806 3.960 0.002 0.000 0.248 222 G HA3 0.845 4.806 3.960 0.002 0.000 0.248 222 G C -1.244 173.624 174.900 -0.054 0.000 1.267 222 G CA -0.636 44.443 45.100 -0.035 0.000 0.906 222 G HN 0.423 nan 8.290 nan 0.000 0.592 223 V N -0.793 119.169 119.914 0.079 0.000 3.159 223 V HA 0.746 4.867 4.120 0.002 0.000 0.308 223 V C -0.925 175.349 176.094 0.300 0.000 1.190 223 V CA -0.627 61.723 62.300 0.084 0.000 1.037 223 V CB 2.129 33.936 31.823 -0.026 0.000 1.060 223 V HN 0.799 nan 8.190 nan 0.000 0.437 224 Q N 1.914 121.843 119.800 0.216 0.000 3.088 224 Q HA 0.401 4.742 4.340 0.002 0.000 0.205 224 Q C -1.370 174.734 176.000 0.173 0.000 0.782 224 Q CA -0.354 55.617 55.803 0.280 0.000 0.897 224 Q CB 1.044 29.884 28.738 0.170 0.000 1.495 224 Q HN 0.737 nan 8.270 nan 0.000 0.459 225 L N 0.975 122.293 121.223 0.159 0.000 2.453 225 L HA 0.325 4.666 4.340 0.002 0.000 0.274 225 L C 0.489 177.419 176.870 0.101 0.000 1.270 225 L CA 0.394 55.289 54.840 0.092 0.000 0.822 225 L CB 0.163 42.262 42.059 0.068 0.000 1.091 225 L HN 0.591 nan 8.230 nan 0.000 0.546 226 T N 0.050 114.651 114.554 0.079 0.000 3.933 226 T HA 0.230 4.581 4.350 0.002 0.000 0.357 226 T C -0.791 173.945 174.700 0.061 0.000 1.077 226 T CA -0.942 61.200 62.100 0.070 0.000 1.082 226 T CB 0.517 69.422 68.868 0.062 0.000 1.158 226 T HN 0.712 nan 8.240 nan 0.000 0.472 227 R N 4.269 124.808 120.500 0.064 0.000 2.429 227 R HA 0.388 4.729 4.340 0.002 0.000 0.302 227 R C -0.041 176.284 176.300 0.043 0.000 1.268 227 R CA -0.329 55.806 56.100 0.058 0.000 1.090 227 R CB -0.933 29.412 30.300 0.074 0.000 1.102 227 R HN 0.818 nan 8.270 nan 0.000 0.522 228 N N 2.056 120.778 118.700 0.037 0.000 2.608 228 N HA -0.240 4.501 4.740 0.002 0.000 0.273 228 N C 0.709 176.236 175.510 0.028 0.000 1.133 228 N CA 0.365 53.432 53.050 0.029 0.000 0.726 228 N CB -0.592 37.910 38.487 0.025 0.000 0.890 228 N HN 1.039 nan 8.380 nan 0.000 0.548 229 G N -0.202 108.616 108.800 0.030 0.000 2.990 229 G HA2 -0.382 3.579 3.960 0.002 0.000 0.225 229 G HA3 -0.382 3.579 3.960 0.002 0.000 0.225 229 G C 0.289 175.207 174.900 0.029 0.000 1.304 229 G CA 0.624 45.741 45.100 0.028 0.000 0.816 229 G HN 0.495 nan 8.290 nan 0.000 0.528 230 T N 3.188 117.758 114.554 0.028 0.000 2.775 230 T HA 0.505 4.856 4.350 0.002 0.000 0.281 230 T C 0.981 175.702 174.700 0.035 0.000 0.908 230 T CA 0.094 62.209 62.100 0.025 0.000 1.123 230 T CB 0.423 69.303 68.868 0.020 0.000 0.879 230 T HN 0.420 nan 8.240 nan 0.000 0.547 231 I N 3.312 123.904 120.570 0.037 0.000 2.836 231 I HA 0.215 4.386 4.170 0.002 0.000 0.285 231 I C 0.439 176.585 176.117 0.048 0.000 1.174 231 I CA -0.158 61.173 61.300 0.052 0.000 1.405 231 I CB 0.628 38.659 38.000 0.053 0.000 1.385 231 I HN 0.476 nan 8.210 nan 0.000 0.594 232 I N 6.727 127.342 120.570 0.075 0.000 2.411 232 I HA 0.298 4.469 4.170 0.002 0.000 0.284 232 I C -2.229 173.948 176.117 0.101 0.000 1.012 232 I CA -1.852 59.488 61.300 0.066 0.000 1.119 232 I CB 1.498 39.542 38.000 0.073 0.000 1.261 232 I HN 0.303 nan 8.210 nan 0.000 0.448 233 P HA 0.263 nan 4.420 nan 0.000 0.276 233 P C -0.198 177.111 177.300 0.016 0.000 1.252 233 P CA -0.316 62.780 63.100 -0.008 0.000 0.802 233 P CB 1.098 32.764 31.700 -0.057 0.000 1.035 234 A N 1.635 124.422 122.820 -0.055 0.000 2.455 234 A HA -0.017 4.304 4.320 0.002 0.000 0.244 234 A C 1.089 178.657 177.584 -0.027 0.000 1.099 234 A CA 0.190 52.247 52.037 0.033 0.000 0.786 234 A CB -1.117 17.836 19.000 -0.078 0.000 1.051 234 A HN 0.766 nan 8.150 nan 0.000 0.508 235 N N -0.836 117.837 118.700 -0.046 0.000 2.644 235 N HA -0.231 4.510 4.740 0.002 0.000 0.248 235 N C -0.154 175.219 175.510 -0.229 0.000 1.150 235 N CA 1.539 54.384 53.050 -0.341 0.000 0.727 235 N CB -0.922 37.370 38.487 -0.324 0.000 1.091 235 N HN 0.737 nan 8.380 nan 0.000 0.556 236 N N 0.720 119.368 118.700 -0.086 0.000 3.194 236 N HA 0.107 4.848 4.740 0.002 0.000 0.271 236 N C -0.896 174.553 175.510 -0.101 0.000 1.308 236 N CA -0.150 52.847 53.050 -0.089 0.000 1.042 236 N CB 0.513 38.958 38.487 -0.070 0.000 1.310 236 N HN -0.032 nan 8.380 nan 0.000 0.502 237 T N 0.816 115.328 114.554 -0.070 0.000 2.923 237 T HA 0.016 4.367 4.350 0.002 0.000 0.309 237 T C 0.066 174.617 174.700 -0.249 0.000 1.059 237 T CA 0.234 62.270 62.100 -0.107 0.000 1.133 237 T CB 0.382 69.245 68.868 -0.009 0.000 1.053 237 T HN 0.074 nan 8.240 nan 0.000 0.530 238 V N 2.490 122.114 119.914 -0.484 0.000 2.769 238 V HA 0.533 4.654 4.120 0.002 0.000 0.312 238 V C 0.368 176.318 176.094 -0.241 0.000 1.061 238 V CA -1.024 61.034 62.300 -0.403 0.000 0.931 238 V CB 2.145 33.629 31.823 -0.564 0.000 1.010 238 V HN 0.933 nan 8.190 nan 0.000 0.433 239 S N 1.622 117.262 115.700 -0.099 0.000 2.603 239 S HA 0.603 5.074 4.470 0.002 0.000 0.268 239 S C 0.389 175.008 174.600 0.032 0.000 1.317 239 S CA -0.100 58.084 58.200 -0.028 0.000 1.012 239 S CB 0.592 63.781 63.200 -0.018 0.000 0.926 239 S HN 0.615 nan 8.310 nan 0.000 0.539 240 L N 2.112 123.355 121.223 0.033 0.000 2.718 240 L HA 0.349 4.690 4.340 0.002 0.000 0.247 240 L C 1.654 178.542 176.870 0.031 0.000 1.028 240 L CA 0.187 55.055 54.840 0.047 0.000 1.031 240 L CB -1.156 40.932 42.059 0.048 0.000 1.910 240 L HN 0.950 nan 8.230 nan 0.000 0.526 241 G N 1.675 110.488 108.800 0.022 0.000 2.634 241 G HA2 -0.430 3.531 3.960 0.002 0.000 0.318 241 G HA3 -0.430 3.531 3.960 0.002 0.000 0.318 241 G C 0.532 175.450 174.900 0.030 0.000 1.207 241 G CA 0.366 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 -0.181 122.657 122.820 0.030 0.000 2.517 242 A HA 0.460 4.782 4.320 0.002 0.000 0.284 242 A C 0.281 177.891 177.584 0.045 0.000 1.195 242 A CA 1.068 53.127 52.037 0.035 0.000 0.873 242 A CB -0.408 18.609 19.000 0.029 0.000 1.055 242 A HN 1.680 nan 8.150 nan 0.000 0.538 243 V N 4.061 124.009 119.914 0.056 0.000 2.380 243 V HA 0.469 4.590 4.120 0.002 0.000 0.268 243 V C 1.001 177.154 176.094 0.099 0.000 1.008 243 V CA 0.139 62.486 62.300 0.079 0.000 0.823 243 V CB 0.544 32.414 31.823 0.078 0.000 1.053 243 V HN 0.966 nan 8.190 nan 0.000 0.446 244 G N 2.475 111.335 108.800 0.101 0.000 3.387 244 G HA2 0.208 4.169 3.960 0.002 0.000 0.195 244 G HA3 0.208 4.169 3.960 0.002 0.000 0.195 244 G C 1.277 176.295 174.900 0.198 0.000 1.853 244 G CA 0.861 46.029 45.100 0.115 0.000 0.879 244 G HN 0.550 nan 8.290 nan 0.000 0.651 245 T N -1.513 113.131 114.554 0.149 0.000 3.054 245 T HA 0.109 4.460 4.350 0.002 0.000 0.259 245 T C 1.165 175.799 174.700 -0.112 0.000 1.092 245 T CA 0.788 62.989 62.100 0.168 0.000 1.121 245 T CB -0.089 68.824 68.868 0.076 0.000 0.912 245 T HN 0.102 nan 8.240 nan 0.000 0.489 246 S N 2.694 118.351 115.700 -0.071 0.000 2.700 246 S HA 0.570 5.042 4.470 0.002 0.000 0.321 246 S C 0.664 175.179 174.600 -0.141 0.000 1.161 246 S CA -0.539 57.575 58.200 -0.144 0.000 1.078 246 S CB -0.205 62.959 63.200 -0.060 0.000 1.302 246 S HN 0.730 nan 8.310 nan 0.000 0.540 247 A N 4.184 126.779 122.820 -0.376 0.000 2.522 247 A HA 0.130 4.451 4.320 0.002 0.000 0.285 247 A C 0.478 178.055 177.584 -0.011 0.000 1.222 247 A CA -0.163 51.779 52.037 -0.159 0.000 0.931 247 A CB -0.702 18.134 19.000 -0.273 0.000 1.003 247 A HN 0.595 nan 8.150 nan 0.000 0.560 248 V N 3.278 123.227 119.914 0.058 0.000 2.614 248 V HA 0.273 4.394 4.120 0.002 0.000 0.291 248 V C 1.026 177.144 176.094 0.039 0.000 1.049 248 V CA 0.088 62.411 62.300 0.038 0.000 1.038 248 V CB 1.306 33.157 31.823 0.047 0.000 0.980 248 V HN 0.868 nan 8.190 nan 0.000 0.481 249 S N 2.985 118.696 115.700 0.019 0.000 2.654 249 S HA 0.554 5.025 4.470 0.002 0.000 0.283 249 S C 0.822 175.422 174.600 0.001 0.000 1.180 249 S CA -0.721 57.485 58.200 0.012 0.000 1.021 249 S CB 1.122 64.326 63.200 0.007 0.000 1.018 249 S HN 0.588 nan 8.310 nan 0.000 0.532 250 L N 2.368 123.581 121.223 -0.016 0.000 2.249 250 L HA 0.288 4.629 4.340 0.002 0.000 0.207 250 L C 1.772 178.651 176.870 0.016 0.000 1.090 250 L CA 0.513 55.338 54.840 -0.026 0.000 0.802 250 L CB -0.632 41.370 42.059 -0.094 0.000 0.947 250 L HN 1.008 nan 8.230 nan 0.000 0.453 251 G N 1.138 109.946 108.800 0.014 0.000 2.160 251 G HA2 -0.261 3.701 3.960 0.002 0.000 0.244 251 G HA3 -0.261 3.701 3.960 0.002 0.000 0.244 251 G C 0.145 175.063 174.900 0.031 0.000 1.022 251 G CA -0.259 44.855 45.100 0.023 0.000 0.741 251 G HN 0.198 nan 8.290 nan 0.000 0.508 252 L N 0.742 121.981 121.223 0.026 0.000 2.462 252 L HA 0.386 4.727 4.340 0.002 0.000 0.272 252 L C 0.498 177.385 176.870 0.029 0.000 1.166 252 L CA 0.383 55.243 54.840 0.033 0.000 0.880 252 L CB 0.752 42.823 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 0.362 4.713 4.350 0.002 0.000 0.381 253 T C 0.427 175.154 174.700 0.045 0.000 1.656 253 T CA -0.534 61.590 62.100 0.039 0.000 1.453 253 T CB 0.897 69.791 68.868 0.043 0.000 1.066 253 T HN 0.676 nan 8.240 nan 0.000 0.655 254 A N 3.687 126.524 122.820 0.029 0.000 2.524 254 A HA 0.181 4.502 4.320 0.002 0.000 0.271 254 A C 0.463 178.081 177.584 0.057 0.000 1.097 254 A CA 0.226 52.274 52.037 0.019 0.000 0.791 254 A CB -0.442 18.547 19.000 -0.018 0.000 1.028 254 A HN 0.808 nan 8.150 nan 0.000 0.518 255 N N 0.554 119.302 118.700 0.080 0.000 2.525 255 N HA 0.466 5.207 4.740 0.002 0.000 0.288 255 N C -1.241 174.364 175.510 0.158 0.000 1.242 255 N CA -0.711 52.429 53.050 0.149 0.000 0.905 255 N CB 0.639 39.203 38.487 0.129 0.000 1.258 255 N HN 0.562 nan 8.380 nan 0.000 0.551 256 Y N 0.779 121.086 120.300 0.012 0.000 2.425 256 Y HA 0.278 4.829 4.550 0.002 0.000 0.331 256 Y C 0.306 176.211 175.900 0.008 0.000 1.157 256 Y CA -0.509 57.588 58.100 -0.004 0.000 1.372 256 Y CB 0.711 39.152 38.460 -0.031 0.000 1.253 256 Y HN 0.432 nan 8.280 nan 0.000 0.536 257 A N 5.768 128.628 122.820 0.066 0.000 2.399 257 A HA 0.467 4.788 4.320 0.002 0.000 0.327 257 A C -0.045 177.560 177.584 0.034 0.000 1.367 257 A CA -0.851 51.220 52.037 0.057 0.000 0.842 257 A CB 0.119 19.152 19.000 0.054 0.000 1.142 257 A HN 0.813 nan 8.150 nan 0.000 0.495 258 R N 1.936 122.465 120.500 0.049 0.000 2.340 258 R HA 0.404 4.745 4.340 0.002 0.000 0.300 258 R C 1.073 177.384 176.300 0.018 0.000 1.069 258 R CA 0.675 56.792 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 0.782 115.340 114.554 0.006 0.000 2.757 259 T HA 0.211 4.562 4.350 0.002 0.000 0.179 259 T C 1.636 176.340 174.700 0.006 0.000 0.705 259 T CA 0.266 62.367 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 0.604 109.407 108.800 0.004 0.000 2.587 260 G HA2 0.267 4.228 3.960 0.002 0.000 0.217 260 G HA3 0.267 4.228 3.960 0.002 0.000 0.217 260 G C 1.222 176.132 174.900 0.016 0.000 1.240 260 G CA 1.402 46.506 45.100 0.007 0.000 0.794 260 G HN 1.188 nan 8.290 nan 0.000 0.580 261 G N -1.393 107.421 108.800 0.022 0.000 4.213 261 G HA2 0.182 4.143 3.960 0.002 0.000 0.206 261 G HA3 0.182 4.143 3.960 0.002 0.000 0.206 261 G C 0.372 175.301 174.900 0.049 0.000 1.421 261 G CA 0.707 45.828 45.100 0.035 0.000 0.997 261 G HN 0.599 nan 8.290 nan 0.000 0.456 262 Q N 0.866 120.689 119.800 0.039 0.000 2.428 262 Q HA 0.435 4.776 4.340 0.002 0.000 0.276 262 Q C -0.253 175.769 176.000 0.037 0.000 1.059 262 Q CA 0.703 56.534 55.803 0.047 0.000 0.923 262 Q CB 1.213 29.969 28.738 0.030 0.000 1.283 262 Q HN 0.313 nan 8.270 nan 0.000 0.447 263 V N 3.463 123.409 119.914 0.054 0.000 2.637 263 V HA 0.161 4.282 4.120 0.002 0.000 0.296 263 V C -0.193 175.895 176.094 -0.011 0.000 1.118 263 V CA -0.312 61.968 62.300 -0.033 0.000 1.230 263 V CB 0.313 32.034 31.823 -0.170 0.000 1.360 263 V HN 0.923 nan 8.190 nan 0.000 0.620 264 T N 1.727 116.282 114.554 0.001 0.000 2.560 264 T HA 0.383 4.734 4.350 0.002 0.000 0.354 264 T C 0.708 175.393 174.700 -0.025 0.000 1.051 264 T CA 0.632 62.736 62.100 0.007 0.000 1.032 264 T CB 0.590 69.456 68.868 -0.004 0.000 1.057 264 T HN 0.770 nan 8.240 nan 0.000 0.529 265 A N -0.707 122.097 122.820 -0.027 0.000 2.303 265 A HA 0.795 5.116 4.320 0.002 0.000 0.317 265 A C 0.698 178.178 177.584 -0.173 0.000 1.149 265 A CA 0.212 52.211 52.037 -0.063 0.000 0.822 265 A CB 0.757 19.748 19.000 -0.015 0.000 1.131 265 A HN 1.199 nan 8.150 nan 0.000 0.493 266 G N 0.806 109.431 108.800 -0.292 0.000 2.600 266 G HA2 0.236 4.197 3.960 0.002 0.000 0.103 266 G HA3 0.236 4.197 3.960 0.002 0.000 0.103 266 G C -1.099 173.446 174.900 -0.593 0.000 1.090 266 G CA -0.575 44.162 45.100 -0.605 0.000 1.090 266 G HN 0.793 nan 8.290 nan 0.000 0.500 267 N N -0.726 117.701 118.700 -0.455 0.000 2.269 267 N HA 0.521 5.262 4.740 0.002 0.000 0.304 267 N C -0.969 174.441 175.510 -0.167 0.000 1.072 267 N CA -0.614 52.285 53.050 -0.253 0.000 0.802 267 N CB 3.163 41.557 38.487 -0.156 0.000 1.348 267 N HN 0.193 nan 8.380 nan 0.000 0.484 268 V N 2.403 122.235 119.914 -0.137 0.000 2.370 268 V HA 0.164 4.285 4.120 0.002 0.000 0.279 268 V C -0.550 175.464 176.094 -0.133 0.000 1.280 268 V CA -0.186 62.005 62.300 -0.182 0.000 1.392 268 V CB -0.479 31.181 31.823 -0.272 0.000 1.464 268 V HN 0.612 nan 8.190 nan 0.000 0.525 269 Q N 1.333 121.078 119.800 -0.092 0.000 2.333 269 Q HA 0.695 5.036 4.340 0.002 0.000 0.265 269 Q C -0.323 175.646 176.000 -0.052 0.000 0.989 269 Q CA -0.080 55.688 55.803 -0.059 0.000 0.842 269 Q CB 2.558 31.282 28.738 -0.023 0.000 1.262 269 Q HN 0.506 nan 8.270 nan 0.000 0.451 270 S N 2.246 117.910 115.700 -0.061 0.000 2.627 270 S HA 0.741 5.213 4.470 0.002 0.000 0.283 270 S C -1.468 173.095 174.600 -0.062 0.000 1.127 270 S CA -0.546 57.624 58.200 -0.051 0.000 0.863 270 S CB 0.990 64.149 63.200 -0.069 0.000 1.121 270 S HN 0.476 nan 8.310 nan 0.000 0.479 271 I N 2.934 123.475 120.570 -0.048 0.000 2.698 271 I HA 0.408 4.579 4.170 0.002 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 1.078 39.073 38.000 -0.009 0.000 1.305 271 I HN 0.513 nan 8.210 nan 0.000 0.526 272 I N 4.292 124.763 120.570 -0.165 0.000 2.278 272 I HA 0.236 4.407 4.170 0.002 0.000 0.296 272 I C 1.229 177.303 176.117 -0.072 0.000 1.121 272 I CA -0.220 60.945 61.300 -0.225 0.000 1.267 272 I CB 0.461 38.095 38.000 -0.611 0.000 1.447 272 I HN 0.683 nan 8.210 nan 0.000 0.509 273 G N 6.487 115.300 108.800 0.020 0.000 2.687 273 G HA2 0.171 4.132 3.960 0.002 0.000 0.288 273 G HA3 0.171 4.132 3.960 0.002 0.000 0.288 273 G C 0.371 175.309 174.900 0.063 0.000 0.713 273 G CA -0.378 44.748 45.100 0.043 0.000 2.023 273 G HN 0.460 nan 8.290 nan 0.000 0.529 274 V N 3.555 123.511 119.914 0.069 0.000 2.399 274 V HA -0.007 4.114 4.120 0.002 0.000 0.245 274 V C 1.111 177.320 176.094 0.191 0.000 1.089 274 V CA 0.266 62.646 62.300 0.133 0.000 1.196 274 V CB -0.985 30.934 31.823 0.160 0.000 1.221 274 V HN 0.558 nan 8.190 nan 0.000 0.482 275 T N 5.760 120.315 114.554 0.002 0.000 2.907 275 T HA 0.474 4.825 4.350 0.002 0.000 0.298 275 T C -0.305 174.418 174.700 0.039 0.000 1.017 275 T CA 0.143 62.206 62.100 -0.062 0.000 1.118 275 T CB 0.438 69.013 68.868 -0.488 0.000 0.948 275 T HN 0.273 nan 8.240 nan 0.000 0.531 276 F N 1.428 121.305 119.950 -0.121 0.000 2.480 276 F HA 0.568 5.096 4.527 0.002 0.000 0.329 276 F C 0.009 175.770 175.800 -0.066 0.000 1.091 276 F CA -1.220 56.734 58.000 -0.076 0.000 0.972 276 F CB 1.485 40.426 39.000 -0.099 0.000 1.150 276 F HN 0.160 nan 8.300 nan 0.000 0.467 277 V N 3.717 123.645 119.914 0.023 0.000 2.495 277 V HA 0.358 4.479 4.120 0.002 0.000 0.298 277 V C -1.016 175.051 176.094 -0.045 0.000 1.031 277 V CA -1.011 61.330 62.300 0.068 0.000 0.871 277 V CB 1.384 33.254 31.823 0.079 0.000 0.988 277 V HN 0.498 nan 8.190 nan 0.000 0.432 278 Y N 2.829 123.185 120.300 0.093 0.000 2.342 278 Y HA 0.463 5.014 4.550 0.002 0.000 0.334 278 Y C 0.513 176.449 175.900 0.060 0.000 1.067 278 Y CA -0.103 58.044 58.100 0.078 0.000 1.128 278 Y CB 1.372 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 4.341 4.340 0.002 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