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 1kiu_1_N DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRNTNNYNSD 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 0.000 175.912 175.800 0.187 0.000 0.967 1 F CA 0.000 58.043 58.000 0.072 0.000 1.383 1 F CB 0.000 39.036 39.000 0.060 0.000 1.145 2 A N 3.156 125.692 122.820 -0.473 0.000 2.604 2 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 2 A C -1.730 175.741 177.584 -0.188 0.000 1.067 2 A CA -0.566 51.455 52.037 -0.027 0.000 0.683 2 A CB 1.220 20.335 19.000 0.191 0.000 1.281 2 A HN 1.072 nan 8.150 nan 0.000 0.407 3 c N 0.448 119.116 118.600 0.114 0.000 2.779 3 c HA 0.965 5.535 4.570 -0.000 0.000 0.314 3 c C -0.481 173.822 174.090 0.356 0.000 1.231 3 c CA -0.673 55.784 56.329 0.213 0.000 1.652 3 c CB 1.829 44.547 42.510 0.348 0.000 2.198 3 c HN 1.132 nan 8.230 nan 0.000 0.483 4 K N -0.380 120.233 120.400 0.356 0.000 2.523 4 K HA 0.631 4.951 4.320 -0.000 0.000 0.257 4 K C -0.787 176.015 176.600 0.337 0.000 0.932 4 K CA -0.161 56.319 56.287 0.322 0.000 0.812 4 K CB 1.059 33.665 32.500 0.176 0.000 1.326 4 K HN 0.546 nan 8.250 nan 0.000 0.433 5 T N 0.766 115.517 114.554 0.328 0.000 2.868 5 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 5 T C 1.046 175.888 174.700 0.237 0.000 1.028 5 T CA 0.067 62.321 62.100 0.257 0.000 1.059 5 T CB 0.598 69.629 68.868 0.272 0.000 0.991 5 T HN 0.714 nan 8.240 nan 0.000 0.531 6 A N 3.170 126.143 122.820 0.255 0.000 2.239 6 A HA 0.056 4.375 4.320 -0.000 0.000 0.209 6 A C 1.864 179.523 177.584 0.125 0.000 1.171 6 A CA 0.652 52.814 52.037 0.208 0.000 0.768 6 A CB -0.435 18.735 19.000 0.284 0.000 0.790 6 A HN 0.808 nan 8.150 nan 0.000 0.478 7 N N -1.031 117.753 118.700 0.139 0.000 2.214 7 N HA 0.164 4.904 4.740 -0.000 0.000 0.214 7 N C 1.136 176.706 175.510 0.100 0.000 1.132 7 N CA 0.974 54.092 53.050 0.115 0.000 0.856 7 N CB 0.496 39.074 38.487 0.151 0.000 1.020 7 N HN 0.477 nan 8.380 nan 0.000 0.509 8 G N -0.111 108.749 108.800 0.101 0.000 2.345 8 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 8 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 8 G C 0.227 175.193 174.900 0.110 0.000 1.058 8 G CA 0.271 45.420 45.100 0.082 0.000 0.632 8 G HN 0.380 nan 8.290 nan 0.000 0.508 9 T N 2.113 116.756 114.554 0.148 0.000 2.902 9 T HA 0.545 4.895 4.350 -0.000 0.000 0.301 9 T C 0.449 175.273 174.700 0.207 0.000 1.012 9 T CA 1.027 63.228 62.100 0.168 0.000 1.151 9 T CB 1.448 70.442 68.868 0.210 0.000 0.946 9 T HN 1.582 nan 8.240 nan 0.000 0.542 10 A N 3.216 126.134 122.820 0.163 0.000 2.479 10 A HA 0.819 5.139 4.320 -0.000 0.000 0.296 10 A C -0.801 176.851 177.584 0.113 0.000 1.121 10 A CA -0.917 51.232 52.037 0.186 0.000 0.743 10 A CB 1.277 20.367 19.000 0.150 0.000 1.323 10 A HN 0.813 nan 8.150 nan 0.000 0.415 11 I N 2.575 123.225 120.570 0.134 0.000 2.382 11 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 11 I C -2.021 174.156 176.117 0.100 0.000 1.007 11 I CA -2.008 59.306 61.300 0.024 0.000 1.142 11 I CB 1.991 39.960 38.000 -0.052 0.000 1.289 11 I HN 0.526 nan 8.210 nan 0.000 0.453 12 P HA 0.114 nan 4.420 nan 0.000 0.280 12 P C 0.109 177.383 177.300 -0.044 0.000 1.278 12 P CA -0.121 62.977 63.100 -0.003 0.000 0.787 12 P CB 0.991 32.653 31.700 -0.065 0.000 1.163 13 I N -1.373 119.198 120.570 0.001 0.000 3.112 13 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 13 I C 1.763 177.657 176.117 -0.371 0.000 1.227 13 I CA 1.156 62.467 61.300 0.018 0.000 1.369 13 I CB -0.732 37.325 38.000 0.095 0.000 1.376 13 I HN 0.770 nan 8.210 nan 0.000 0.608 14 G N 2.835 111.211 108.800 -0.706 0.000 2.143 14 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.249 14 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.249 14 G C 0.610 174.614 174.900 -1.494 0.000 0.981 14 G CA 0.248 44.243 45.100 -1.841 0.000 0.665 14 G HN 1.672 nan 8.290 nan 0.000 0.528 15 G N -1.707 106.175 108.800 -1.530 0.000 2.584 15 G HA2 0.482 4.441 3.960 -0.000 0.000 0.229 15 G HA3 0.482 4.441 3.960 -0.000 0.000 0.229 15 G C 1.000 175.170 174.900 -1.217 0.000 1.320 15 G CA 0.817 44.717 45.100 -1.999 0.000 0.891 15 G HN 2.650 nan 8.290 nan 0.000 0.573 16 G N -2.336 105.993 108.800 -0.785 0.000 2.564 16 G HA2 0.752 4.712 3.960 -0.000 0.000 0.139 16 G HA3 0.752 4.712 3.960 -0.000 0.000 0.139 16 G C -0.266 174.402 174.900 -0.387 0.000 1.147 16 G CA 1.219 46.027 45.100 -0.486 0.000 1.031 16 G HN 2.969 nan 8.290 nan 0.000 0.482 17 S N -1.270 114.219 115.700 -0.352 0.000 2.602 17 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 17 S C -0.727 173.739 174.600 -0.224 0.000 1.091 17 S CA 0.549 58.566 58.200 -0.306 0.000 0.895 17 S CB 0.943 64.034 63.200 -0.181 0.000 1.090 17 S HN 2.533 nan 8.310 nan 0.000 0.449 18 A N 2.069 124.772 122.820 -0.195 0.000 2.572 18 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 18 A C -1.448 176.233 177.584 0.163 0.000 1.072 18 A CA -0.958 51.098 52.037 0.031 0.000 0.691 18 A CB 1.295 20.377 19.000 0.136 0.000 1.291 18 A HN 0.711 nan 8.150 nan 0.000 0.404 19 N N 0.218 118.998 118.700 0.133 0.000 2.426 19 N HA 0.476 5.216 4.740 -0.000 0.000 0.257 19 N C -0.860 174.605 175.510 -0.076 0.000 1.002 19 N CA -0.171 52.851 53.050 -0.047 0.000 0.942 19 N CB 1.640 39.926 38.487 -0.334 0.000 1.112 19 N HN 0.323 nan 8.380 nan 0.000 0.499 20 V N 3.911 123.810 119.914 -0.024 0.000 2.247 20 V HA 0.148 4.268 4.120 -0.000 0.000 0.262 20 V C -0.512 175.571 176.094 -0.018 0.000 1.096 20 V CA -0.643 61.684 62.300 0.044 0.000 0.895 20 V CB -1.080 30.783 31.823 0.067 0.000 1.141 20 V HN 0.565 nan 8.190 nan 0.000 0.478 21 Y N 3.392 123.783 120.300 0.152 0.000 2.604 21 Y HA 0.246 4.796 4.550 -0.000 0.000 0.341 21 Y C 0.999 176.949 175.900 0.083 0.000 1.249 21 Y CA -0.557 57.620 58.100 0.128 0.000 1.926 21 Y CB -0.562 37.946 38.460 0.080 0.000 1.941 21 Y HN 0.551 nan 8.280 nan 0.000 0.426 22 V N -1.447 118.555 119.914 0.146 0.000 3.185 22 V HA 0.267 4.386 4.120 -0.000 0.000 0.305 22 V C 0.356 176.497 176.094 0.078 0.000 1.090 22 V CA -1.276 61.075 62.300 0.085 0.000 1.107 22 V CB 0.823 32.657 31.823 0.019 0.000 1.061 22 V HN 0.422 nan 8.190 nan 0.000 0.480 23 N N 1.646 120.373 118.700 0.046 0.000 2.463 23 N HA 0.670 5.410 4.740 -0.000 0.000 0.270 23 N C -0.768 174.744 175.510 0.004 0.000 1.205 23 N CA -0.354 52.716 53.050 0.034 0.000 0.974 23 N CB 1.360 39.862 38.487 0.024 0.000 1.197 23 N HN 0.685 nan 8.380 nan 0.000 0.504 24 L N 0.419 121.643 121.223 0.002 0.000 2.436 24 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 24 L C -0.076 176.785 176.870 -0.016 0.000 0.974 24 L CA -1.237 53.589 54.840 -0.023 0.000 0.826 24 L CB 1.883 43.931 42.059 -0.019 0.000 1.291 24 L HN 0.467 nan 8.230 nan 0.000 0.406 25 A N 3.651 126.451 122.820 -0.034 0.000 2.540 25 A HA 0.222 4.542 4.320 -0.000 0.000 0.264 25 A C -1.703 175.882 177.584 0.002 0.000 1.080 25 A CA -0.607 51.419 52.037 -0.019 0.000 0.776 25 A CB -0.392 18.589 19.000 -0.031 0.000 1.011 25 A HN 0.612 nan 8.150 nan 0.000 0.514 26 P HA -0.009 nan 4.420 nan 0.000 0.228 26 P C -0.355 176.967 177.300 0.038 0.000 1.151 26 P CA 1.014 64.132 63.100 0.029 0.000 0.770 26 P CB 0.177 31.893 31.700 0.026 0.000 0.786 27 V N -0.297 119.637 119.914 0.033 0.000 2.498 27 V HA 0.204 4.324 4.120 -0.000 0.000 0.283 27 V C -0.203 175.917 176.094 0.043 0.000 1.015 27 V CA -0.600 61.724 62.300 0.039 0.000 0.867 27 V CB 2.245 34.085 31.823 0.028 0.000 1.025 27 V HN -0.320 nan 8.190 nan 0.000 0.441 28 V N 3.633 123.588 119.914 0.069 0.000 3.113 28 V HA 0.747 4.867 4.120 -0.000 0.000 0.316 28 V C -0.370 175.773 176.094 0.081 0.000 1.125 28 V CA -0.766 61.582 62.300 0.080 0.000 1.026 28 V CB 2.550 34.448 31.823 0.125 0.000 1.080 28 V HN 0.782 nan 8.190 nan 0.000 0.444 29 N N -1.069 117.676 118.700 0.074 0.000 3.157 29 N HA 0.441 5.181 4.740 -0.000 0.000 0.291 29 N C -1.240 174.305 175.510 0.058 0.000 1.515 29 N CA -0.527 52.556 53.050 0.054 0.000 0.807 29 N CB 2.012 40.516 38.487 0.029 0.000 1.672 29 N HN 0.377 nan 8.380 nan 0.000 0.592 30 V N 1.668 121.603 119.914 0.034 0.000 2.475 30 V HA 0.199 4.319 4.120 -0.000 0.000 0.292 30 V C 1.544 177.661 176.094 0.038 0.000 1.003 30 V CA 1.800 64.119 62.300 0.031 0.000 1.120 30 V CB -0.315 31.516 31.823 0.014 0.000 0.937 30 V HN 1.053 nan 8.190 nan 0.000 0.476 31 G N 3.657 112.489 108.800 0.053 0.000 2.527 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 31 G C 0.482 175.419 174.900 0.063 0.000 1.177 31 G CA 0.321 45.453 45.100 0.052 0.000 0.695 31 G HN 0.723 nan 8.290 nan 0.000 0.517 32 Q N 1.682 121.517 119.800 0.058 0.000 2.269 32 Q HA 0.238 4.578 4.340 -0.000 0.000 0.300 32 Q C 0.224 176.265 176.000 0.069 0.000 1.070 32 Q CA 0.130 55.966 55.803 0.055 0.000 0.957 32 Q CB 0.022 28.787 28.738 0.046 0.000 1.131 32 Q HN 0.588 nan 8.270 nan 0.000 0.377 33 N N 2.336 121.071 118.700 0.058 0.000 2.482 33 N HA 0.095 4.835 4.740 -0.000 0.000 0.260 33 N C -0.365 175.135 175.510 -0.017 0.000 1.236 33 N CA -0.178 52.900 53.050 0.046 0.000 0.938 33 N CB 0.583 39.114 38.487 0.074 0.000 1.128 33 N HN 0.449 nan 8.380 nan 0.000 0.448 34 L N 2.886 124.063 121.223 -0.076 0.000 3.154 34 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 34 L C -0.986 175.731 176.870 -0.255 0.000 1.300 34 L CA -0.475 54.268 54.840 -0.162 0.000 1.028 34 L CB -0.188 41.715 42.059 -0.259 0.000 1.412 34 L HN 0.245 nan 8.230 nan 0.000 0.564 35 V N 0.714 120.433 119.914 -0.326 0.000 2.877 35 V HA -0.132 3.988 4.120 -0.000 0.000 0.294 35 V C 0.661 176.509 176.094 -0.410 0.000 1.280 35 V CA 0.689 62.641 62.300 -0.581 0.000 1.372 35 V CB 0.138 31.559 31.823 -0.669 0.000 0.867 35 V HN 0.193 nan 8.190 nan 0.000 0.513 36 V N 3.860 123.517 119.914 -0.428 0.000 2.384 36 V HA 0.222 4.342 4.120 -0.000 0.000 0.257 36 V C -0.136 175.808 176.094 -0.250 0.000 0.969 36 V CA -0.583 61.550 62.300 -0.277 0.000 0.910 36 V CB 1.108 32.788 31.823 -0.240 0.000 1.150 36 V HN 0.979 nan 8.190 nan 0.000 0.481 37 D N 2.089 122.355 120.400 -0.223 0.000 2.351 37 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 37 D C 0.458 176.673 176.300 -0.142 0.000 1.137 37 D CA 0.031 53.934 54.000 -0.161 0.000 0.879 37 D CB 1.837 42.567 40.800 -0.117 0.000 1.181 37 D HN 0.272 nan 8.370 nan 0.000 0.448 38 L N 2.303 123.430 121.223 -0.159 0.000 2.766 38 L HA 0.122 4.462 4.340 -0.000 0.000 0.242 38 L C 1.483 178.205 176.870 -0.246 0.000 1.136 38 L CA -0.037 54.695 54.840 -0.180 0.000 0.933 38 L CB 0.020 41.968 42.059 -0.185 0.000 1.241 38 L HN 0.405 nan 8.230 nan 0.000 0.522 39 S N -1.472 114.096 115.700 -0.220 0.000 3.227 39 S HA 0.176 4.646 4.470 -0.000 0.000 0.249 39 S C 0.590 175.005 174.600 -0.309 0.000 1.322 39 S CA 0.213 58.242 58.200 -0.286 0.000 1.253 39 S CB -0.565 62.538 63.200 -0.161 0.000 1.076 39 S HN 0.321 nan 8.310 nan 0.000 0.471 40 T N 0.068 114.419 114.554 -0.338 0.000 4.053 40 T HA 0.173 4.523 4.350 -0.000 0.000 0.310 40 T C 0.585 175.293 174.700 0.014 0.000 0.887 40 T CA -0.315 61.747 62.100 -0.063 0.000 0.831 40 T CB 0.180 69.055 68.868 0.011 0.000 1.144 40 T HN 0.339 nan 8.240 nan 0.000 0.735 41 Q N 0.270 119.975 119.800 -0.159 0.000 2.089 41 Q HA 0.470 4.810 4.340 -0.000 0.000 0.227 41 Q C -0.184 175.751 176.000 -0.107 0.000 0.774 41 Q CA 0.421 56.202 55.803 -0.036 0.000 0.960 41 Q CB 2.035 30.734 28.738 -0.065 0.000 1.179 41 Q HN 0.501 nan 8.270 nan 0.000 0.460 42 I N 0.512 120.850 120.570 -0.387 0.000 2.680 42 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 42 I C -1.410 174.378 176.117 -0.549 0.000 1.244 42 I CA -0.659 60.404 61.300 -0.394 0.000 1.042 42 I CB 1.897 39.434 38.000 -0.772 0.000 1.277 42 I HN -0.230 nan 8.210 nan 0.000 0.423 43 F N 3.826 123.776 119.950 -0.001 0.000 2.588 43 F HA 0.735 5.262 4.527 -0.000 0.000 0.314 43 F C -0.260 175.597 175.800 0.094 0.000 1.069 43 F CA -0.814 57.231 58.000 0.075 0.000 0.931 43 F CB 1.923 40.946 39.000 0.038 0.000 1.260 43 F HN 0.308 nan 8.300 nan 0.000 0.465 44 c N 1.418 120.218 118.600 0.332 0.000 2.898 44 c HA 0.757 5.327 4.570 -0.000 0.000 0.304 44 c C -0.882 173.333 174.090 0.208 0.000 1.237 44 c CA -0.630 55.781 56.329 0.137 0.000 1.529 44 c CB 1.839 44.298 42.510 -0.086 0.000 2.021 44 c HN 0.958 nan 8.230 nan 0.000 0.474 45 H N 0.407 119.355 119.070 -0.203 0.000 2.941 45 H HA 0.593 5.149 4.556 -0.000 0.000 0.344 45 H C -1.571 173.681 175.328 -0.126 0.000 1.235 45 H CA -0.804 55.191 56.048 -0.088 0.000 1.149 45 H CB 0.996 30.727 29.762 -0.051 0.000 1.885 45 H HN 0.554 nan 8.280 nan 0.000 0.558 46 N N -0.072 118.559 118.700 -0.115 0.000 2.430 46 N HA 0.144 4.884 4.740 -0.000 0.000 0.292 46 N C 0.135 175.574 175.510 -0.118 0.000 1.051 46 N CA -0.264 52.754 53.050 -0.054 0.000 0.917 46 N CB 1.200 39.760 38.487 0.122 0.000 1.164 46 N HN 0.484 nan 8.380 nan 0.000 0.484 47 D N 1.367 121.747 120.400 -0.034 0.000 2.213 47 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 47 D C -0.228 176.129 176.300 0.095 0.000 0.961 47 D CA 1.373 55.406 54.000 0.055 0.000 0.853 47 D CB 0.212 41.141 40.800 0.215 0.000 0.967 47 D HN 0.540 nan 8.370 nan 0.000 0.496 48 Y N 0.072 120.351 120.300 -0.035 0.000 2.495 48 Y HA 0.223 4.772 4.550 -0.000 0.000 0.362 48 Y C -1.693 174.179 175.900 -0.047 0.000 0.956 48 Y CA -2.163 55.904 58.100 -0.055 0.000 1.127 48 Y CB 1.275 39.669 38.460 -0.110 0.000 1.173 48 Y HN -0.069 nan 8.280 nan 0.000 0.639 49 P HA -0.165 nan 4.420 nan 0.000 0.216 49 P C 0.824 178.152 177.300 0.046 0.000 1.153 49 P CA 1.505 64.644 63.100 0.064 0.000 0.848 49 P CB 0.712 32.441 31.700 0.048 0.000 0.787 50 E N -0.264 119.954 120.200 0.029 0.000 2.097 50 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 50 E C 1.882 178.495 176.600 0.022 0.000 1.000 50 E CA 2.192 58.603 56.400 0.019 0.000 0.804 50 E CB -1.132 28.569 29.700 0.002 0.000 0.740 50 E HN 0.366 nan 8.360 nan 0.000 0.454 51 T N -0.917 113.649 114.554 0.021 0.000 3.026 51 T HA 0.319 4.669 4.350 -0.000 0.000 0.245 51 T C 0.771 175.446 174.700 -0.041 0.000 1.004 51 T CA -0.092 61.998 62.100 -0.016 0.000 1.069 51 T CB 0.510 69.338 68.868 -0.067 0.000 1.005 51 T HN -0.066 nan 8.240 nan 0.000 0.472 52 I N 3.102 123.644 120.570 -0.046 0.000 2.412 52 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 52 I C -0.347 175.768 176.117 -0.003 0.000 0.987 52 I CA -0.840 60.426 61.300 -0.056 0.000 1.180 52 I CB 1.762 39.679 38.000 -0.139 0.000 1.340 52 I HN 0.075 nan 8.210 nan 0.000 0.455 53 T N 0.394 114.924 114.554 -0.040 0.000 2.809 53 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 53 T C -0.661 173.880 174.700 -0.264 0.000 0.992 53 T CA -0.910 61.163 62.100 -0.044 0.000 0.957 53 T CB 1.835 70.726 68.868 0.038 0.000 0.942 53 T HN 0.348 nan 8.240 nan 0.000 0.439 54 D N 1.754 122.078 120.400 -0.127 0.000 2.210 54 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 54 D C -0.857 175.351 176.300 -0.153 0.000 1.062 54 D CA -0.201 53.645 54.000 -0.257 0.000 0.891 54 D CB 1.032 41.806 40.800 -0.043 0.000 1.186 54 D HN 0.486 nan 8.370 nan 0.000 0.432 55 Y N 0.659 120.929 120.300 -0.049 0.000 2.331 55 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 55 Y C 0.259 176.061 175.900 -0.163 0.000 0.992 55 Y CA -0.991 57.093 58.100 -0.027 0.000 1.121 55 Y CB 1.321 39.775 38.460 -0.010 0.000 1.184 55 Y HN -0.071 nan 8.280 nan 0.000 0.469 56 V N 2.953 122.882 119.914 0.025 0.000 2.604 56 V HA 0.792 4.912 4.120 -0.000 0.000 0.305 56 V C -0.046 176.167 176.094 0.197 0.000 1.043 56 V CA -0.773 61.460 62.300 -0.112 0.000 0.888 56 V CB 1.804 33.346 31.823 -0.469 0.000 0.995 56 V HN 0.898 nan 8.190 nan 0.000 0.429 57 T N 1.442 116.097 114.554 0.168 0.000 2.864 57 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 57 T C -1.099 173.678 174.700 0.127 0.000 1.082 57 T CA -0.757 61.408 62.100 0.108 0.000 1.009 57 T CB 1.818 70.682 68.868 -0.006 0.000 1.234 57 T HN 0.518 nan 8.240 nan 0.000 0.526 58 L N 2.252 123.320 121.223 -0.260 0.000 2.360 58 L HA 0.411 4.750 4.340 -0.000 0.000 0.265 58 L C 1.658 178.471 176.870 -0.095 0.000 1.066 58 L CA -0.177 54.589 54.840 -0.123 0.000 0.929 58 L CB 0.264 41.990 42.059 -0.555 0.000 1.306 58 L HN 0.755 nan 8.230 nan 0.000 0.434 59 Q N 2.174 121.995 119.800 0.035 0.000 2.029 59 Q HA -0.177 4.163 4.340 -0.000 0.000 0.209 59 Q C 0.871 176.877 176.000 0.009 0.000 0.999 59 Q CA 1.813 57.626 55.803 0.017 0.000 0.857 59 Q CB 0.219 28.992 28.738 0.059 0.000 0.926 59 Q HN 0.749 nan 8.270 nan 0.000 0.415 60 R N -2.938 117.598 120.500 0.060 0.000 3.270 60 R HA 0.517 4.857 4.340 -0.000 0.000 0.252 60 R C -1.307 175.073 176.300 0.133 0.000 1.331 60 R CA 0.115 56.258 56.100 0.073 0.000 1.028 60 R CB 1.648 31.995 30.300 0.080 0.000 1.450 60 R HN 0.211 nan 8.270 nan 0.000 0.471 61 G N 0.831 109.742 108.800 0.186 0.000 1.882 61 G HA2 0.191 4.151 3.960 -0.000 0.000 0.256 61 G HA3 0.191 4.151 3.960 -0.000 0.000 0.256 61 G C -1.625 173.490 174.900 0.358 0.000 2.065 61 G CA -0.552 44.742 45.100 0.324 0.000 0.882 61 G HN 0.359 nan 8.290 nan 0.000 0.574 62 S N 0.406 116.298 115.700 0.320 0.000 2.462 62 S HA 0.838 5.308 4.470 -0.000 0.000 0.294 62 S C 0.634 175.376 174.600 0.237 0.000 1.144 62 S CA -0.037 58.240 58.200 0.128 0.000 1.088 62 S CB 1.838 65.070 63.200 0.053 0.000 1.009 62 S HN 1.461 nan 8.310 nan 0.000 0.484 63 A N 2.617 125.358 122.820 -0.131 0.000 2.293 63 A HA 0.812 5.132 4.320 -0.000 0.000 0.302 63 A C -1.197 176.298 177.584 -0.149 0.000 1.119 63 A CA -0.283 51.791 52.037 0.063 0.000 0.823 63 A CB 0.259 19.129 19.000 -0.217 0.000 1.097 63 A HN 0.742 nan 8.150 nan 0.000 0.491 64 Y N -0.373 119.955 120.300 0.047 0.000 2.705 64 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 64 Y C 1.380 177.310 175.900 0.048 0.000 1.157 64 Y CA -0.240 57.874 58.100 0.025 0.000 1.091 64 Y CB 0.417 38.876 38.460 -0.002 0.000 1.301 64 Y HN 1.279 nan 8.280 nan 0.000 0.488 65 G N 0.823 109.754 108.800 0.217 0.000 2.596 65 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.421 65 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.421 65 G C 1.469 176.459 174.900 0.150 0.000 1.364 65 G CA 1.115 46.308 45.100 0.154 0.000 0.954 65 G HN 1.456 nan 8.290 nan 0.000 0.524 66 G N -1.193 107.707 108.800 0.168 0.000 2.596 66 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.223 66 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.223 66 G C 1.813 176.923 174.900 0.351 0.000 1.120 66 G CA 2.396 47.629 45.100 0.221 0.000 0.752 66 G HN 1.078 nan 8.290 nan 0.000 0.596 67 V N 0.313 120.431 119.914 0.341 0.000 2.379 67 V HA -0.020 4.100 4.120 -0.000 0.000 0.245 67 V C 2.463 178.730 176.094 0.287 0.000 1.044 67 V CA 1.320 63.874 62.300 0.423 0.000 1.036 67 V CB -0.216 31.767 31.823 0.267 0.000 0.664 67 V HN 0.362 nan 8.190 nan 0.000 0.453 68 L N 1.041 122.350 121.223 0.144 0.000 2.633 68 L HA -0.023 4.317 4.340 -0.000 0.000 0.235 68 L C 1.629 178.506 176.870 0.011 0.000 1.163 68 L CA 1.934 56.787 54.840 0.021 0.000 0.859 68 L CB -0.362 41.671 42.059 -0.043 0.000 0.973 68 L HN 0.512 nan 8.230 nan 0.000 0.451 69 S N -4.367 111.358 115.700 0.042 0.000 2.760 69 S HA 0.251 4.721 4.470 -0.000 0.000 0.263 69 S C 0.765 175.314 174.600 -0.086 0.000 1.007 69 S CA -0.464 57.726 58.200 -0.018 0.000 1.358 69 S CB -0.409 62.782 63.200 -0.016 0.000 1.228 69 S HN 0.389 nan 8.310 nan 0.000 0.684 70 N N 0.355 118.967 118.700 -0.146 0.000 2.118 70 N HA 0.406 5.146 4.740 -0.000 0.000 0.226 70 N C -1.538 173.382 175.510 -0.983 0.000 1.305 70 N CA 0.230 52.938 53.050 -0.571 0.000 0.890 70 N CB 1.101 39.119 38.487 -0.782 0.000 1.118 70 N HN 0.378 nan 8.380 nan 0.000 0.511 71 F N 0.515 120.483 119.950 0.029 0.000 2.608 71 F HA 0.279 4.806 4.527 -0.000 0.000 0.309 71 F C 0.057 175.882 175.800 0.040 0.000 1.103 71 F CA -1.281 56.744 58.000 0.042 0.000 0.954 71 F CB 1.432 40.471 39.000 0.065 0.000 1.267 71 F HN -0.218 nan 8.300 nan 0.000 0.444 72 S N 0.997 116.824 115.700 0.212 0.000 2.423 72 S HA 0.869 5.339 4.470 -0.000 0.000 0.317 72 S C -0.306 174.398 174.600 0.174 0.000 1.065 72 S CA -0.289 57.994 58.200 0.137 0.000 1.111 72 S CB 0.771 64.020 63.200 0.082 0.000 0.968 72 S HN 1.097 nan 8.310 nan 0.000 0.474 73 G N 1.802 110.715 108.800 0.189 0.000 2.694 73 G HA2 0.777 4.737 3.960 -0.000 0.000 0.290 73 G HA3 0.777 4.737 3.960 -0.000 0.000 0.290 73 G C -0.543 174.510 174.900 0.255 0.000 1.386 73 G CA -0.493 44.746 45.100 0.232 0.000 0.872 73 G HN 0.911 nan 8.290 nan 0.000 0.475 74 T N -3.162 111.543 114.554 0.251 0.000 2.807 74 T HA 0.761 5.111 4.350 -0.000 0.000 0.277 74 T C -1.036 173.814 174.700 0.251 0.000 1.006 74 T CA -0.970 61.274 62.100 0.239 0.000 1.006 74 T CB 1.714 70.656 68.868 0.123 0.000 1.274 74 T HN 1.204 nan 8.240 nan 0.000 0.569 75 V N 0.534 120.571 119.914 0.206 0.000 2.531 75 V HA 0.605 4.725 4.120 -0.000 0.000 0.301 75 V C -0.702 175.475 176.094 0.138 0.000 1.034 75 V CA -0.980 61.392 62.300 0.120 0.000 0.865 75 V CB 1.559 33.415 31.823 0.055 0.000 0.995 75 V HN 1.024 nan 8.190 nan 0.000 0.424 76 K N 5.879 126.339 120.400 0.099 0.000 2.267 76 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 76 K C -1.751 174.908 176.600 0.100 0.000 1.078 76 K CA -0.443 55.858 56.287 0.024 0.000 0.903 76 K CB 0.606 33.036 32.500 -0.117 0.000 1.111 76 K HN 0.742 nan 8.250 nan 0.000 0.475 77 Y N 4.069 124.385 120.300 0.026 0.000 2.805 77 Y HA 0.142 4.692 4.550 -0.000 0.000 0.339 77 Y C -0.542 175.365 175.900 0.012 0.000 1.012 77 Y CA -0.295 57.781 58.100 -0.040 0.000 1.262 77 Y CB 0.581 38.997 38.460 -0.073 0.000 1.100 77 Y HN 0.819 nan 8.280 nan 0.000 0.559 78 S N 3.977 119.446 115.700 -0.385 0.000 3.681 78 S HA -0.102 4.368 4.470 -0.000 0.000 0.473 78 S C 1.119 175.645 174.600 -0.122 0.000 0.830 78 S CA 1.497 59.511 58.200 -0.309 0.000 1.355 78 S CB -1.428 61.487 63.200 -0.475 0.000 0.892 78 S HN 2.215 nan 8.310 nan 0.000 0.649 79 G N 1.795 110.537 108.800 -0.097 0.000 2.990 79 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.225 79 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.225 79 G C 0.482 175.332 174.900 -0.083 0.000 1.304 79 G CA 0.530 45.584 45.100 -0.077 0.000 0.816 79 G HN 1.665 nan 8.290 nan 0.000 0.528 80 S N 0.644 116.317 115.700 -0.044 0.000 2.652 80 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 80 S C 0.153 174.661 174.600 -0.152 0.000 1.243 80 S CA 0.305 58.422 58.200 -0.139 0.000 0.999 80 S CB 1.583 64.674 63.200 -0.182 0.000 0.973 80 S HN 0.855 nan 8.310 nan 0.000 0.544 81 S N 0.981 116.466 115.700 -0.359 0.000 2.513 81 S HA 0.709 5.179 4.470 -0.000 0.000 0.299 81 S C -1.578 172.774 174.600 -0.414 0.000 1.087 81 S CA -0.605 57.460 58.200 -0.225 0.000 1.012 81 S CB 0.708 63.794 63.200 -0.189 0.000 1.044 81 S HN 0.575 nan 8.310 nan 0.000 0.485 82 Y N 0.082 120.394 120.300 0.018 0.000 2.553 82 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 82 Y C -2.781 173.158 175.900 0.065 0.000 1.019 82 Y CA -2.683 55.436 58.100 0.032 0.000 1.032 82 Y CB 0.762 39.238 38.460 0.027 0.000 1.284 82 Y HN 0.397 nan 8.280 nan 0.000 0.466 83 P HA -0.016 nan 4.420 nan 0.000 0.264 83 P C -1.031 176.396 177.300 0.211 0.000 1.193 83 P CA 0.520 63.714 63.100 0.156 0.000 0.763 83 P CB 0.174 31.929 31.700 0.091 0.000 0.810 84 F N 5.695 125.682 119.950 0.061 0.000 2.493 84 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 84 F C -2.548 173.275 175.800 0.038 0.000 1.126 84 F CA -3.238 54.790 58.000 0.048 0.000 0.937 84 F CB 1.079 40.112 39.000 0.056 0.000 1.146 84 F HN 0.216 nan 8.300 nan 0.000 0.442 85 P HA 0.044 nan 4.420 nan 0.000 0.263 85 P C -0.581 176.675 177.300 -0.073 0.000 1.175 85 P CA 0.197 62.949 63.100 -0.581 0.000 0.761 85 P CB 0.320 31.754 31.700 -0.442 0.000 0.794 86 T N -1.079 113.542 114.554 0.112 0.000 2.930 86 T HA 0.179 4.529 4.350 -0.000 0.000 0.306 86 T C 1.025 175.739 174.700 0.023 0.000 1.045 86 T CA 0.093 62.247 62.100 0.090 0.000 1.134 86 T CB 0.133 69.044 68.868 0.071 0.000 0.961 86 T HN 0.516 nan 8.240 nan 0.000 0.545 87 T N -0.909 113.657 114.554 0.021 0.000 3.054 87 T HA 0.444 4.794 4.350 -0.000 0.000 0.255 87 T C 0.347 175.047 174.700 -0.001 0.000 1.035 87 T CA -0.467 61.636 62.100 0.005 0.000 0.941 87 T CB 0.013 68.887 68.868 0.010 0.000 1.026 87 T HN 0.630 nan 8.240 nan 0.000 0.533 88 S N 0.357 116.049 115.700 -0.014 0.000 2.636 88 S HA 0.395 4.864 4.470 -0.000 0.000 0.268 88 S C -1.690 172.860 174.600 -0.084 0.000 1.159 88 S CA -1.121 57.058 58.200 -0.035 0.000 0.815 88 S CB 2.010 65.197 63.200 -0.022 0.000 1.130 88 S HN 0.430 nan 8.310 nan 0.000 0.471 89 E N 2.349 122.496 120.200 -0.089 0.000 2.130 89 E HA 0.364 4.714 4.350 -0.000 0.000 0.284 89 E C 0.298 176.778 176.600 -0.200 0.000 1.018 89 E CA -0.446 55.878 56.400 -0.126 0.000 0.817 89 E CB 0.583 30.240 29.700 -0.071 0.000 1.078 89 E HN 0.672 nan 8.360 nan 0.000 0.396 90 T N 2.412 116.750 114.554 -0.359 0.000 2.663 90 T HA 0.116 4.466 4.350 -0.000 0.000 0.325 90 T C -1.922 172.656 174.700 -0.203 0.000 1.059 90 T CA -1.125 60.689 62.100 -0.476 0.000 1.039 90 T CB 0.292 68.677 68.868 -0.805 0.000 0.996 90 T HN 0.304 nan 8.240 nan 0.000 0.539 91 P HA 0.172 nan 4.420 nan 0.000 0.302 91 P C -0.401 176.949 177.300 0.083 0.000 1.301 91 P CA -0.296 62.826 63.100 0.036 0.000 0.770 91 P CB 0.201 31.966 31.700 0.109 0.000 1.458 92 R N -1.445 119.109 120.500 0.091 0.000 2.534 92 R HA 0.638 4.978 4.340 -0.000 0.000 0.301 92 R C -1.761 174.649 176.300 0.184 0.000 0.961 92 R CA -0.889 55.286 56.100 0.125 0.000 0.871 92 R CB 0.869 31.164 30.300 -0.008 0.000 1.170 92 R HN -0.001 nan 8.270 nan 0.000 0.446 93 V N 4.565 124.654 119.914 0.292 0.000 2.350 93 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 93 V C 0.559 176.921 176.094 0.447 0.000 1.028 93 V CA -0.853 61.636 62.300 0.316 0.000 0.860 93 V CB 1.328 33.361 31.823 0.351 0.000 0.990 93 V HN 0.692 nan 8.190 nan 0.000 0.453 94 V N 3.433 123.580 119.914 0.389 0.000 2.585 94 V HA 0.377 4.496 4.120 -0.000 0.000 0.296 94 V C -0.830 175.576 176.094 0.519 0.000 1.035 94 V CA -0.035 62.539 62.300 0.456 0.000 1.084 94 V CB -0.037 31.984 31.823 0.331 0.000 0.953 94 V HN 0.623 nan 8.190 nan 0.000 0.483 95 Y N 4.422 124.854 120.300 0.220 0.000 2.338 95 Y HA 0.552 5.102 4.550 -0.000 0.000 0.333 95 Y C 0.430 176.435 175.900 0.175 0.000 0.968 95 Y CA -1.313 56.926 58.100 0.232 0.000 1.123 95 Y CB 2.020 40.724 38.460 0.406 0.000 1.165 95 Y HN 0.986 nan 8.280 nan 0.000 0.452 96 N N 1.350 120.158 118.700 0.179 0.000 3.111 96 N HA 0.429 5.169 4.740 -0.000 0.000 0.200 96 N C -1.773 173.781 175.510 0.073 0.000 1.464 96 N CA -0.524 52.603 53.050 0.130 0.000 0.758 96 N CB 0.859 39.413 38.487 0.112 0.000 1.548 96 N HN 0.263 nan 8.380 nan 0.000 0.595 97 S N 0.529 116.271 115.700 0.069 0.000 2.586 97 S HA 0.244 4.714 4.470 -0.000 0.000 0.296 97 S C 0.703 175.356 174.600 0.088 0.000 1.120 97 S CA -0.844 57.388 58.200 0.052 0.000 0.927 97 S CB 1.667 64.881 63.200 0.024 0.000 1.114 97 S HN 0.375 nan 8.310 nan 0.000 0.453 98 R N 0.786 121.339 120.500 0.088 0.000 2.170 98 R HA -0.056 4.284 4.340 -0.000 0.000 0.242 98 R C 0.535 176.952 176.300 0.196 0.000 1.145 98 R CA 0.961 57.165 56.100 0.173 0.000 0.984 98 R CB -0.696 29.659 30.300 0.092 0.000 0.869 98 R HN 0.593 nan 8.270 nan 0.000 0.455 99 T N 1.772 116.375 114.554 0.081 0.000 2.918 99 T HA 0.051 4.401 4.350 -0.000 0.000 0.302 99 T C 0.252 174.979 174.700 0.045 0.000 1.045 99 T CA -0.296 61.815 62.100 0.018 0.000 1.114 99 T CB 1.037 69.902 68.868 -0.004 0.000 0.965 99 T HN 0.033 nan 8.240 nan 0.000 0.540 100 D N 1.698 122.088 120.400 -0.017 0.000 2.360 100 D HA 0.324 4.964 4.640 -0.000 0.000 0.242 100 D C 0.218 176.575 176.300 0.096 0.000 1.184 100 D CA 0.087 54.115 54.000 0.047 0.000 0.930 100 D CB 0.879 41.661 40.800 -0.030 0.000 1.161 100 D HN 0.387 nan 8.370 nan 0.000 0.447 101 K N 0.581 121.100 120.400 0.197 0.000 2.546 101 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 101 K C -3.003 173.774 176.600 0.295 0.000 0.937 101 K CA -1.658 54.720 56.287 0.152 0.000 0.833 101 K CB 2.326 34.721 32.500 -0.175 0.000 1.378 101 K HN -0.021 nan 8.250 nan 0.000 0.432 102 P HA 0.089 nan 4.420 nan 0.000 0.277 102 P C -1.450 175.927 177.300 0.127 0.000 1.240 102 P CA -0.284 62.711 63.100 -0.175 0.000 0.798 102 P CB 0.326 31.883 31.700 -0.238 0.000 0.979 103 W N 5.869 127.081 121.300 -0.145 0.000 2.367 103 W HA 0.270 4.930 4.660 -0.000 0.000 0.329 103 W C -1.879 174.609 176.519 -0.050 0.000 1.066 103 W CA -2.892 54.472 57.345 0.031 0.000 1.435 103 W CB -0.125 29.302 29.460 -0.056 0.000 1.296 103 W HN 0.307 nan 8.180 nan 0.000 0.401 104 P HA -0.096 nan 4.420 nan 0.000 0.219 104 P C -0.583 176.493 177.300 -0.373 0.000 1.501 104 P CA 0.683 63.624 63.100 -0.266 0.000 1.124 104 P CB -0.243 31.248 31.700 -0.348 0.000 1.848 105 V N 1.987 121.709 119.914 -0.320 0.000 2.357 105 V HA 0.584 4.704 4.120 -0.000 0.000 0.281 105 V C 0.195 176.175 176.094 -0.189 0.000 1.015 105 V CA -0.800 61.310 62.300 -0.316 0.000 0.827 105 V CB 1.638 33.058 31.823 -0.671 0.000 1.018 105 V HN 0.410 nan 8.190 nan 0.000 0.432 106 A N 5.391 128.174 122.820 -0.062 0.000 2.330 106 A HA 0.893 5.213 4.320 -0.000 0.000 0.313 106 A C -1.186 176.457 177.584 0.097 0.000 1.124 106 A CA -0.558 51.493 52.037 0.023 0.000 0.774 106 A CB 1.287 20.428 19.000 0.236 0.000 1.198 106 A HN 0.616 nan 8.150 nan 0.000 0.465 107 L N 2.214 123.355 121.223 -0.136 0.000 2.292 107 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 107 L C -1.075 175.670 176.870 -0.209 0.000 1.065 107 L CA 0.183 54.925 54.840 -0.164 0.000 0.806 107 L CB 0.423 42.272 42.059 -0.349 0.000 1.175 107 L HN 0.611 nan 8.230 nan 0.000 0.431 108 Y N 4.625 124.879 120.300 -0.078 0.000 2.747 108 Y HA 0.417 4.967 4.550 -0.000 0.000 0.362 108 Y C -0.011 175.897 175.900 0.014 0.000 1.026 108 Y CA -0.705 57.375 58.100 -0.034 0.000 1.135 108 Y CB 0.127 38.577 38.460 -0.018 0.000 1.175 108 Y HN 0.356 nan 8.280 nan 0.000 0.643 109 L N 1.071 122.313 121.223 0.031 0.000 2.475 109 L HA 0.645 4.985 4.340 -0.000 0.000 0.253 109 L C 0.247 177.182 176.870 0.109 0.000 1.198 109 L CA -0.234 54.646 54.840 0.066 0.000 0.814 109 L CB 0.694 42.661 42.059 -0.153 0.000 1.134 109 L HN 0.266 nan 8.230 nan 0.000 0.478 110 T N -0.300 114.424 114.554 0.284 0.000 3.097 110 T HA 0.331 4.681 4.350 -0.000 0.000 0.332 110 T C -2.724 172.270 174.700 0.491 0.000 1.269 110 T CA -1.007 61.285 62.100 0.319 0.000 1.076 110 T CB 2.220 71.199 68.868 0.185 0.000 1.209 110 T HN 0.250 nan 8.240 nan 0.000 0.474 111 P HA 0.317 nan 4.420 nan 0.000 0.271 111 P C -0.673 176.601 177.300 -0.042 0.000 1.218 111 P CA -0.530 62.606 63.100 0.061 0.000 0.780 111 P CB 0.444 32.203 31.700 0.098 0.000 0.901 112 V N -0.504 119.305 119.914 -0.173 0.000 2.628 112 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 112 V C 1.261 177.295 176.094 -0.100 0.000 1.045 112 V CA -0.470 61.768 62.300 -0.104 0.000 0.905 112 V CB 1.237 32.996 31.823 -0.108 0.000 0.997 112 V HN 0.454 nan 8.190 nan 0.000 0.436 113 S N 2.774 118.440 115.700 -0.058 0.000 2.406 113 S HA -0.222 4.248 4.470 -0.000 0.000 0.242 113 S C 1.423 175.989 174.600 -0.057 0.000 1.079 113 S CA 2.417 60.591 58.200 -0.044 0.000 1.133 113 S CB -0.582 62.599 63.200 -0.031 0.000 1.005 113 S HN 1.390 nan 8.310 nan 0.000 0.443 114 S N 1.325 116.983 115.700 -0.070 0.000 3.988 114 S HA 0.550 5.020 4.470 -0.000 0.000 0.180 114 S C -0.212 174.327 174.600 -0.100 0.000 1.242 114 S CA -0.103 58.054 58.200 -0.071 0.000 0.947 114 S CB -0.572 62.588 63.200 -0.068 0.000 1.519 114 S HN 0.554 nan 8.310 nan 0.000 0.439 115 A N 0.838 123.602 122.820 -0.093 0.000 2.437 115 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 115 A C 0.718 178.268 177.584 -0.056 0.000 1.038 115 A CA -0.473 51.497 52.037 -0.112 0.000 0.708 115 A CB 1.057 19.942 19.000 -0.192 0.000 1.251 115 A HN 0.529 nan 8.150 nan 0.000 0.409 116 G N 1.089 109.868 108.800 -0.035 0.000 2.572 116 G HA2 0.402 4.362 3.960 -0.000 0.000 0.214 116 G HA3 0.402 4.362 3.960 -0.000 0.000 0.214 116 G C 0.866 175.768 174.900 0.004 0.000 1.246 116 G CA 1.355 46.451 45.100 -0.007 0.000 0.835 116 G HN 1.744 nan 8.290 nan 0.000 0.551 117 G N -1.197 107.612 108.800 0.015 0.000 3.686 117 G HA2 0.180 4.140 3.960 -0.000 0.000 0.132 117 G HA3 0.180 4.140 3.960 -0.000 0.000 0.132 117 G C -0.209 174.722 174.900 0.051 0.000 1.319 117 G CA 0.507 45.626 45.100 0.032 0.000 1.060 117 G HN 0.397 nan 8.290 nan 0.000 0.487 118 V N 3.580 123.524 119.914 0.051 0.000 2.070 118 V HA 0.392 4.512 4.120 -0.000 0.000 0.239 118 V C 1.855 177.997 176.094 0.079 0.000 1.472 118 V CA 0.697 63.037 62.300 0.067 0.000 1.453 118 V CB -0.278 31.580 31.823 0.057 0.000 1.503 118 V HN 0.637 nan 8.190 nan 0.000 0.501 119 A N 4.474 127.359 122.820 0.108 0.000 1.902 119 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 119 A C 1.001 178.693 177.584 0.180 0.000 1.181 119 A CA 1.113 53.230 52.037 0.133 0.000 0.623 119 A CB -0.046 19.079 19.000 0.209 0.000 0.818 119 A HN 0.593 nan 8.150 nan 0.000 0.443 120 I N -0.136 120.543 120.570 0.181 0.000 2.433 120 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 120 I C -1.017 175.169 176.117 0.116 0.000 1.001 120 I CA -0.823 60.569 61.300 0.154 0.000 1.119 120 I CB 2.058 40.143 38.000 0.141 0.000 1.289 120 I HN -0.049 nan 8.210 nan 0.000 0.438 121 K N 4.972 125.438 120.400 0.111 0.000 2.240 121 K HA 0.529 4.849 4.320 -0.000 0.000 0.271 121 K C -0.223 176.442 176.600 0.109 0.000 1.018 121 K CA -0.365 55.981 56.287 0.098 0.000 0.874 121 K CB 1.700 34.255 32.500 0.091 0.000 1.098 121 K HN 0.655 nan 8.250 nan 0.000 0.458 122 A N 2.090 124.968 122.820 0.098 0.000 2.561 122 A HA 0.408 4.728 4.320 -0.000 0.000 0.251 122 A C 1.225 178.880 177.584 0.119 0.000 1.062 122 A CA 1.109 53.211 52.037 0.108 0.000 0.761 122 A CB -0.853 18.196 19.000 0.081 0.000 0.986 122 A HN 0.973 nan 8.150 nan 0.000 0.510 123 G N 1.439 110.340 108.800 0.169 0.000 2.192 123 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.193 123 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.193 123 G C 0.358 175.421 174.900 0.272 0.000 0.999 123 G CA 0.462 45.662 45.100 0.167 0.000 0.659 123 G HN 2.080 nan 8.290 nan 0.000 0.503 124 S N -0.032 115.845 115.700 0.296 0.000 2.608 124 S HA 0.764 5.234 4.470 -0.000 0.000 0.291 124 S C -0.086 174.634 174.600 0.199 0.000 1.146 124 S CA -0.848 57.513 58.200 0.268 0.000 1.043 124 S CB 2.390 65.686 63.200 0.159 0.000 1.037 124 S HN 1.175 nan 8.310 nan 0.000 0.520 125 L N 3.710 124.867 121.223 -0.110 0.000 2.407 125 L HA 0.269 4.609 4.340 -0.000 0.000 0.282 125 L C 0.741 177.455 176.870 -0.261 0.000 1.110 125 L CA -0.327 54.111 54.840 -0.670 0.000 0.863 125 L CB -0.656 40.908 42.059 -0.825 0.000 1.207 125 L HN 0.767 nan 8.230 nan 0.000 0.454 126 I N 4.037 124.498 120.570 -0.182 0.000 2.286 126 I HA 0.096 4.266 4.170 -0.000 0.000 0.245 126 I C 1.089 177.292 176.117 0.143 0.000 1.104 126 I CA 1.167 62.478 61.300 0.020 0.000 1.397 126 I CB -1.516 36.489 38.000 0.009 0.000 1.072 126 I HN 0.711 nan 8.210 nan 0.000 0.417 127 A N -0.500 122.354 122.820 0.057 0.000 2.557 127 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 127 A C -1.436 176.202 177.584 0.091 0.000 1.139 127 A CA -0.390 51.808 52.037 0.268 0.000 0.665 127 A CB 1.656 20.829 19.000 0.288 0.000 1.285 127 A HN -0.208 nan 8.150 nan 0.000 0.433 128 V N 1.168 121.246 119.914 0.274 0.000 2.568 128 V HA 0.324 4.444 4.120 -0.000 0.000 0.276 128 V C -1.112 175.149 176.094 0.278 0.000 1.002 128 V CA 0.005 62.423 62.300 0.196 0.000 0.879 128 V CB 1.019 32.951 31.823 0.181 0.000 1.040 128 V HN 0.646 nan 8.190 nan 0.000 0.457 129 L N 5.663 127.064 121.223 0.297 0.000 2.257 129 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 129 L C -0.578 176.587 176.870 0.493 0.000 1.044 129 L CA -0.495 54.563 54.840 0.364 0.000 0.810 129 L CB 1.340 43.607 42.059 0.345 0.000 1.193 129 L HN 0.414 nan 8.230 nan 0.000 0.425 130 I N 4.461 125.257 120.570 0.376 0.000 2.342 130 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 130 I C -0.040 176.317 176.117 0.401 0.000 1.010 130 I CA 0.062 61.546 61.300 0.307 0.000 1.308 130 I CB 1.392 39.498 38.000 0.176 0.000 1.400 130 I HN 0.451 nan 8.210 nan 0.000 0.488 131 L N 6.946 128.345 121.223 0.294 0.000 2.322 131 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 131 L C -0.370 176.567 176.870 0.111 0.000 1.036 131 L CA -0.593 54.349 54.840 0.170 0.000 0.807 131 L CB 0.903 42.733 42.059 -0.383 0.000 1.226 131 L HN 0.639 nan 8.230 nan 0.000 0.433 132 R N 4.436 124.981 120.500 0.074 0.000 2.476 132 R HA 0.345 4.685 4.340 -0.000 0.000 0.305 132 R C -1.405 174.841 176.300 -0.089 0.000 0.965 132 R CA -0.619 55.502 56.100 0.035 0.000 0.867 132 R CB 1.017 31.340 30.300 0.039 0.000 1.176 132 R HN 0.829 nan 8.270 nan 0.000 0.447 133 N N 2.212 120.836 118.700 -0.126 0.000 2.362 133 N HA 0.298 5.038 4.740 -0.000 0.000 0.298 133 N C -1.757 173.614 175.510 -0.232 0.000 1.048 133 N CA -0.258 52.579 53.050 -0.355 0.000 0.858 133 N CB 2.290 40.328 38.487 -0.748 0.000 1.218 133 N HN 0.580 nan 8.380 nan 0.000 0.488 134 T N -0.573 113.843 114.554 -0.231 0.000 3.335 134 T HA 0.307 4.657 4.350 -0.000 0.000 0.321 134 T C -0.581 173.970 174.700 -0.249 0.000 0.960 134 T CA -1.023 60.970 62.100 -0.180 0.000 1.034 134 T CB -0.043 68.792 68.868 -0.055 0.000 1.040 134 T HN 0.673 nan 8.240 nan 0.000 0.454 135 N N 1.879 120.402 118.700 -0.294 0.000 2.408 135 N HA 0.231 4.970 4.740 -0.000 0.000 0.260 135 N C 0.314 175.649 175.510 -0.292 0.000 1.242 135 N CA -0.892 51.922 53.050 -0.394 0.000 0.959 135 N CB 0.299 38.673 38.487 -0.189 0.000 1.201 135 N HN 0.824 nan 8.380 nan 0.000 0.511 136 N N -1.657 116.874 118.700 -0.282 0.000 2.455 136 N HA 0.031 4.771 4.740 -0.000 0.000 0.258 136 N C -0.496 175.055 175.510 0.067 0.000 1.158 136 N CA -0.473 52.564 53.050 -0.022 0.000 0.893 136 N CB -0.051 38.496 38.487 0.101 0.000 1.173 136 N HN 0.604 nan 8.380 nan 0.000 0.503 137 Y N 1.373 121.609 120.300 -0.107 0.000 2.589 137 Y HA 0.300 4.849 4.550 -0.000 0.000 0.271 137 Y C -0.300 175.548 175.900 -0.085 0.000 1.107 137 Y CA -0.044 58.004 58.100 -0.086 0.000 1.273 137 Y CB 0.525 38.919 38.460 -0.110 0.000 1.266 137 Y HN 0.350 nan 8.280 nan 0.000 0.504 138 N N -1.887 116.688 118.700 -0.209 0.000 3.277 138 N HA 0.165 4.905 4.740 -0.000 0.000 0.278 138 N C -0.742 174.663 175.510 -0.176 0.000 1.544 138 N CA -0.114 52.772 53.050 -0.273 0.000 0.869 138 N CB 0.935 39.224 38.487 -0.330 0.000 1.584 138 N HN -0.097 nan 8.380 nan 0.000 0.564 139 S N -1.051 114.548 115.700 -0.169 0.000 2.871 139 S HA 0.104 4.574 4.470 -0.000 0.000 0.254 139 S C -0.702 173.775 174.600 -0.205 0.000 1.088 139 S CA -0.280 57.831 58.200 -0.148 0.000 1.166 139 S CB -1.017 62.115 63.200 -0.113 0.000 0.826 139 S HN 0.429 nan 8.310 nan 0.000 0.471 140 D N 2.844 123.076 120.400 -0.279 0.000 2.336 140 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 140 D C -0.795 175.168 176.300 -0.562 0.000 1.213 140 D CA 0.338 54.024 54.000 -0.523 0.000 0.870 140 D CB 0.745 41.208 40.800 -0.563 0.000 1.076 140 D HN 0.353 nan 8.370 nan 0.000 0.483 141 D N 3.901 123.967 120.400 -0.556 0.000 2.462 141 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 141 D C -1.061 175.121 176.300 -0.197 0.000 1.122 141 D CA -0.421 53.396 54.000 -0.304 0.000 0.864 141 D CB 0.299 41.019 40.800 -0.132 0.000 1.098 141 D HN 0.032 nan 8.370 nan 0.000 0.541 142 F N 0.781 120.735 119.950 0.007 0.000 2.594 142 F HA 0.456 4.983 4.527 -0.000 0.000 0.335 142 F C 0.678 176.504 175.800 0.044 0.000 1.058 142 F CA -0.864 57.139 58.000 0.005 0.000 0.981 142 F CB 1.400 40.421 39.000 0.034 0.000 1.289 142 F HN 0.198 nan 8.300 nan 0.000 0.490 143 Q N 1.504 121.422 119.800 0.196 0.000 3.090 143 Q HA 0.266 4.606 4.340 -0.000 0.000 0.241 143 Q C -1.599 174.409 176.000 0.014 0.000 0.958 143 Q CA -0.429 55.449 55.803 0.124 0.000 0.715 143 Q CB 1.038 29.808 28.738 0.054 0.000 1.298 143 Q HN 0.336 nan 8.270 nan 0.000 0.468 144 F N 1.039 120.897 119.950 -0.153 0.000 2.541 144 F HA 0.087 4.614 4.527 -0.000 0.000 0.378 144 F C 0.657 176.143 175.800 -0.523 0.000 1.068 144 F CA -0.162 57.622 58.000 -0.359 0.000 1.199 144 F CB 0.212 39.014 39.000 -0.329 0.000 1.091 144 F HN 0.045 nan 8.300 nan 0.000 0.555 145 V N 2.932 122.566 119.914 -0.468 0.000 2.834 145 V HA 0.461 4.581 4.120 -0.000 0.000 0.313 145 V C -0.828 174.868 176.094 -0.662 0.000 1.060 145 V CA -1.100 60.968 62.300 -0.388 0.000 0.989 145 V CB 1.738 33.458 31.823 -0.171 0.000 1.041 145 V HN 0.720 nan 8.190 nan 0.000 0.459 146 W N 1.032 122.370 121.300 0.064 0.000 3.097 146 W HA 0.529 5.189 4.660 -0.000 0.000 0.335 146 W C -0.524 176.000 176.519 0.007 0.000 1.114 146 W CA -0.540 56.836 57.345 0.052 0.000 1.231 146 W CB 1.286 30.807 29.460 0.103 0.000 1.388 146 W HN 0.320 nan 8.180 nan 0.000 0.485 147 N N 3.394 122.196 118.700 0.171 0.000 2.564 147 N HA 0.293 5.033 4.740 -0.000 0.000 0.248 147 N C -1.119 174.325 175.510 -0.111 0.000 0.986 147 N CA -0.510 52.513 53.050 -0.045 0.000 0.921 147 N CB 1.482 39.925 38.487 -0.073 0.000 1.136 147 N HN 0.265 nan 8.380 nan 0.000 0.509 148 I N 3.222 123.714 120.570 -0.130 0.000 2.421 148 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 148 I C 0.036 176.018 176.117 -0.226 0.000 1.089 148 I CA 0.001 61.236 61.300 -0.110 0.000 1.354 148 I CB -0.735 37.234 38.000 -0.051 0.000 1.413 148 I HN 0.295 nan 8.210 nan 0.000 0.513 149 Y N 4.061 124.294 120.300 -0.112 0.000 2.534 149 Y HA 0.745 5.295 4.550 -0.000 0.000 0.329 149 Y C 0.437 176.354 175.900 0.029 0.000 1.154 149 Y CA -1.072 56.997 58.100 -0.051 0.000 1.192 149 Y CB 1.475 39.886 38.460 -0.081 0.000 1.275 149 Y HN 0.528 nan 8.280 nan 0.000 0.491 150 A N 1.744 124.719 122.820 0.259 0.000 2.271 150 A HA 0.355 4.675 4.320 -0.000 0.000 0.317 150 A C 0.204 177.899 177.584 0.186 0.000 1.245 150 A CA -0.671 51.471 52.037 0.175 0.000 0.857 150 A CB 0.248 19.322 19.000 0.123 0.000 1.175 150 A HN 0.913 nan 8.150 nan 0.000 0.512 151 N N 1.505 120.301 118.700 0.161 0.000 2.300 151 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 151 N C 0.635 176.195 175.510 0.083 0.000 1.016 151 N CA 0.896 54.021 53.050 0.124 0.000 0.876 151 N CB 0.189 38.739 38.487 0.104 0.000 0.979 151 N HN 0.906 nan 8.380 nan 0.000 0.432 152 N N 0.352 119.097 118.700 0.076 0.000 2.867 152 N HA 0.157 4.897 4.740 -0.000 0.000 0.326 152 N C -1.269 174.281 175.510 0.067 0.000 1.355 152 N CA -0.154 52.932 53.050 0.060 0.000 0.830 152 N CB 0.292 38.806 38.487 0.046 0.000 1.152 152 N HN -0.293 nan 8.380 nan 0.000 0.569 153 D N -0.245 120.190 120.400 0.059 0.000 2.479 153 D HA 0.335 4.975 4.640 -0.000 0.000 0.246 153 D C -0.733 175.608 176.300 0.067 0.000 1.336 153 D CA -0.386 53.654 54.000 0.068 0.000 0.967 153 D CB 1.924 42.763 40.800 0.064 0.000 1.275 153 D HN 0.279 nan 8.370 nan 0.000 0.577 154 V N 1.675 121.637 119.914 0.080 0.000 2.963 154 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 154 V C 0.396 176.552 176.094 0.105 0.000 1.077 154 V CA -0.196 62.156 62.300 0.087 0.000 1.124 154 V CB 1.306 33.191 31.823 0.104 0.000 0.987 154 V HN 0.277 nan 8.190 nan 0.000 0.487 155 V N 3.506 123.476 119.914 0.094 0.000 2.656 155 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 155 V C -0.302 175.844 176.094 0.088 0.000 1.051 155 V CA -0.581 61.768 62.300 0.081 0.000 0.893 155 V CB 2.144 33.999 31.823 0.055 0.000 0.999 155 V HN 0.560 nan 8.190 nan 0.000 0.426 156 V N 5.541 125.498 119.914 0.070 0.000 2.217 156 V HA 0.269 4.389 4.120 -0.000 0.000 0.264 156 V C -2.368 173.741 176.094 0.026 0.000 1.107 156 V CA -1.928 60.404 62.300 0.052 0.000 0.913 156 V CB 0.759 32.589 31.823 0.012 0.000 1.153 156 V HN 0.750 nan 8.190 nan 0.000 0.469 157 P HA -0.108 nan 4.420 nan 0.000 0.249 157 P C 0.615 177.913 177.300 -0.003 0.000 1.140 157 P CA 0.835 63.940 63.100 0.009 0.000 0.803 157 P CB 0.020 31.724 31.700 0.006 0.000 0.745 158 T N 3.653 118.205 114.554 -0.003 0.000 2.793 158 T HA 0.279 4.629 4.350 -0.000 0.000 0.289 158 T C 0.924 175.603 174.700 -0.035 0.000 0.956 158 T CA 0.049 62.145 62.100 -0.007 0.000 1.177 158 T CB -0.397 68.477 68.868 0.008 0.000 0.897 158 T HN 0.387 nan 8.240 nan 0.000 0.533 159 G N 3.336 112.113 108.800 -0.039 0.000 2.543 159 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 159 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 159 G C 0.507 175.335 174.900 -0.120 0.000 1.310 159 G CA -0.471 44.582 45.100 -0.078 0.000 1.025 159 G HN 1.010 nan 8.290 nan 0.000 0.502 160 G N -1.774 106.914 108.800 -0.187 0.000 2.491 160 G HA2 0.325 4.285 3.960 -0.000 0.000 0.238 160 G HA3 0.325 4.285 3.960 -0.000 0.000 0.238 160 G C 0.150 175.041 174.900 -0.015 0.000 1.277 160 G CA -0.146 44.803 45.100 -0.252 0.000 0.851 160 G HN 0.714 nan 8.290 nan 0.000 0.573 161 c N 1.852 120.569 118.600 0.196 0.000 2.566 161 c HA 0.139 4.709 4.570 -0.000 0.000 0.393 161 c C 0.833 174.882 174.090 -0.069 0.000 1.309 161 c CA -0.676 55.731 56.329 0.130 0.000 1.801 161 c CB -0.071 42.554 42.510 0.191 0.000 2.493 161 c HN 0.803 nan 8.230 nan 0.000 0.575 162 D N 2.634 122.956 120.400 -0.129 0.000 2.356 162 D HA 0.075 4.715 4.640 -0.000 0.000 0.272 162 D C 0.064 176.000 176.300 -0.607 0.000 1.337 162 D CA 0.213 54.048 54.000 -0.276 0.000 0.970 162 D CB 0.508 41.271 40.800 -0.061 0.000 1.092 162 D HN 0.386 nan 8.370 nan 0.000 0.516 163 V N 4.230 123.856 119.914 -0.480 0.000 2.223 163 V HA 0.089 4.209 4.120 -0.000 0.000 0.249 163 V C 0.410 176.264 176.094 -0.401 0.000 1.233 163 V CA -0.390 61.567 62.300 -0.572 0.000 1.131 163 V CB 0.123 31.489 31.823 -0.761 0.000 1.298 163 V HN 0.468 nan 8.190 nan 0.000 0.498 164 S N 4.005 119.466 115.700 -0.399 0.000 2.455 164 S HA 0.648 5.118 4.470 -0.000 0.000 0.278 164 S C 0.548 175.060 174.600 -0.148 0.000 1.216 164 S CA -0.117 57.958 58.200 -0.209 0.000 1.055 164 S CB 1.062 64.200 63.200 -0.104 0.000 0.939 164 S HN 0.875 nan 8.310 nan 0.000 0.494 165 A N 3.860 126.613 122.820 -0.111 0.000 2.284 165 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 165 A C 0.849 178.403 177.584 -0.050 0.000 1.120 165 A CA -0.626 51.363 52.037 -0.081 0.000 0.900 165 A CB 0.713 19.663 19.000 -0.082 0.000 1.319 165 A HN 0.646 nan 8.150 nan 0.000 0.494 166 R N -0.946 119.530 120.500 -0.039 0.000 2.064 166 R HA 0.259 4.599 4.340 -0.000 0.000 0.210 166 R C 0.157 176.441 176.300 -0.026 0.000 1.221 166 R CA 1.370 57.455 56.100 -0.026 0.000 1.055 166 R CB -0.463 29.825 30.300 -0.020 0.000 0.946 166 R HN 0.851 nan 8.270 nan 0.000 0.459 167 D N -1.707 118.677 120.400 -0.027 0.000 2.093 167 D HA -0.007 4.633 4.640 -0.000 0.000 0.067 167 D C -1.225 175.059 176.300 -0.027 0.000 1.444 167 D CA 0.406 54.391 54.000 -0.025 0.000 1.102 167 D CB 0.307 41.096 40.800 -0.019 0.000 2.831 167 D HN -0.117 nan 8.370 nan 0.000 0.196 168 V N 2.207 122.106 119.914 -0.024 0.000 2.614 168 V HA 0.411 4.531 4.120 -0.000 0.000 0.281 168 V C -1.090 174.990 176.094 -0.024 0.000 1.031 168 V CA -0.199 62.085 62.300 -0.027 0.000 0.899 168 V CB 0.952 32.760 31.823 -0.025 0.000 1.037 168 V HN 0.368 nan 8.190 nan 0.000 0.456 169 T N 6.220 120.759 114.554 -0.025 0.000 2.666 169 T HA 0.045 4.395 4.350 -0.000 0.000 0.265 169 T C 0.514 175.203 174.700 -0.018 0.000 1.009 169 T CA 0.517 62.606 62.100 -0.019 0.000 1.238 169 T CB 0.161 69.016 68.868 -0.021 0.000 0.969 169 T HN 0.629 nan 8.240 nan 0.000 0.515 170 V N 4.983 124.892 119.914 -0.009 0.000 2.096 170 V HA 0.082 4.202 4.120 -0.000 0.000 0.259 170 V C 1.451 177.555 176.094 0.016 0.000 1.420 170 V CA -0.301 61.996 62.300 -0.004 0.000 1.336 170 V CB -0.103 31.717 31.823 -0.005 0.000 1.394 170 V HN 0.952 nan 8.190 nan 0.000 0.494 171 T N 3.453 118.023 114.554 0.026 0.000 4.647 171 T HA 0.091 4.441 4.350 -0.000 0.000 0.224 171 T C 1.306 176.091 174.700 0.143 0.000 0.928 171 T CA 0.160 62.310 62.100 0.084 0.000 0.969 171 T CB -0.641 68.286 68.868 0.098 0.000 1.425 171 T HN 0.604 nan 8.240 nan 0.000 1.045 172 L N 3.572 124.846 121.223 0.084 0.000 2.191 172 L HA 0.170 4.510 4.340 -0.000 0.000 0.212 172 L C -0.991 175.929 176.870 0.082 0.000 1.103 172 L CA 0.110 54.995 54.840 0.074 0.000 0.769 172 L CB -0.787 41.288 42.059 0.027 0.000 0.908 172 L HN 0.441 nan 8.230 nan 0.000 0.438 173 P HA -0.050 nan 4.420 nan 0.000 0.266 173 P C -0.419 176.848 177.300 -0.054 0.000 1.186 173 P CA 0.100 63.206 63.100 0.010 0.000 0.767 173 P CB 0.277 31.980 31.700 0.005 0.000 0.820 174 D N 0.301 120.646 120.400 -0.091 0.000 2.192 174 D HA -0.162 4.478 4.640 -0.000 0.000 0.238 174 D C 1.363 177.417 176.300 -0.410 0.000 1.348 174 D CA 0.131 54.043 54.000 -0.146 0.000 0.938 174 D CB -0.428 40.331 40.800 -0.067 0.000 1.256 174 D HN 0.413 nan 8.370 nan 0.000 0.529 175 Y N 1.224 121.229 120.300 -0.492 0.000 2.096 175 Y HA -0.165 4.385 4.550 -0.000 0.000 0.278 175 Y C -0.964 174.593 175.900 -0.572 0.000 1.192 175 Y CA 1.800 59.512 58.100 -0.646 0.000 1.143 175 Y CB -1.358 36.947 38.460 -0.260 0.000 0.963 175 Y HN 0.374 nan 8.280 nan 0.000 0.505 176 P HA 0.030 nan 4.420 nan 0.000 0.233 176 P C 0.529 177.671 177.300 -0.263 0.000 1.167 176 P CA 1.113 63.994 63.100 -0.366 0.000 0.770 176 P CB -0.406 31.188 31.700 -0.177 0.000 0.837 177 G N 1.254 109.890 108.800 -0.274 0.000 2.307 177 G HA2 0.266 4.226 3.960 -0.000 0.000 0.271 177 G HA3 0.266 4.226 3.960 -0.000 0.000 0.271 177 G C -0.075 174.874 174.900 0.082 0.000 1.191 177 G CA -0.020 45.030 45.100 -0.083 0.000 1.024 177 G HN 0.297 nan 8.290 nan 0.000 0.441 178 S N 1.199 116.933 115.700 0.057 0.000 2.746 178 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 178 S C -0.377 174.250 174.600 0.046 0.000 1.172 178 S CA -0.624 57.624 58.200 0.081 0.000 1.116 178 S CB 1.168 64.397 63.200 0.047 0.000 1.057 178 S HN 1.227 nan 8.310 nan 0.000 0.483 179 V N 0.027 119.972 119.914 0.050 0.000 2.713 179 V HA 0.830 4.950 4.120 -0.000 0.000 0.307 179 V C -2.619 173.487 176.094 0.021 0.000 1.052 179 V CA -2.696 59.622 62.300 0.029 0.000 0.967 179 V CB 1.110 32.950 31.823 0.028 0.000 1.019 179 V HN 0.674 nan 8.190 nan 0.000 0.459 180 P HA 0.373 nan 4.420 nan 0.000 0.276 180 P C -0.481 176.821 177.300 0.004 0.000 1.230 180 P CA -0.046 63.060 63.100 0.010 0.000 0.776 180 P CB 0.876 32.581 31.700 0.008 0.000 0.888 181 I N 5.290 125.860 120.570 0.001 0.000 2.395 181 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 181 I C -1.972 174.136 176.117 -0.013 0.000 1.023 181 I CA -2.435 58.860 61.300 -0.008 0.000 1.350 181 I CB 0.678 38.670 38.000 -0.012 0.000 1.409 181 I HN 0.115 nan 8.210 nan 0.000 0.507 182 P HA 0.417 nan 4.420 nan 0.000 0.276 182 P C -1.075 176.206 177.300 -0.033 0.000 1.253 182 P CA 0.020 63.108 63.100 -0.020 0.000 0.766 182 P CB 0.456 32.146 31.700 -0.017 0.000 0.845 183 L N 2.802 124.002 121.223 -0.038 0.000 2.705 183 L HA 0.456 4.796 4.340 -0.000 0.000 0.260 183 L C -0.537 176.292 176.870 -0.068 0.000 0.921 183 L CA -0.170 54.632 54.840 -0.062 0.000 0.948 183 L CB 2.411 44.430 42.059 -0.066 0.000 1.427 183 L HN 0.365 nan 8.230 nan 0.000 0.432 184 T N 0.162 114.658 114.554 -0.096 0.000 2.868 184 T HA 0.877 5.227 4.350 -0.000 0.000 0.306 184 T C -0.876 173.678 174.700 -0.243 0.000 1.224 184 T CA -0.777 61.268 62.100 -0.092 0.000 1.012 184 T CB 2.109 70.983 68.868 0.010 0.000 1.221 184 T HN 0.659 nan 8.240 nan 0.000 0.499 185 V N -0.425 119.347 119.914 -0.236 0.000 3.049 185 V HA 0.996 5.116 4.120 -0.000 0.000 0.309 185 V C -1.784 174.148 176.094 -0.271 0.000 1.148 185 V CA -1.393 60.644 62.300 -0.438 0.000 0.990 185 V CB 1.266 32.914 31.823 -0.292 0.000 1.039 185 V HN 1.399 nan 8.190 nan 0.000 0.430 186 Y N 0.317 120.598 120.300 -0.032 0.000 2.641 186 Y HA 0.904 5.454 4.550 -0.000 0.000 0.333 186 Y C -0.654 175.254 175.900 0.013 0.000 1.174 186 Y CA -1.639 56.460 58.100 -0.002 0.000 1.057 186 Y CB 0.627 39.081 38.460 -0.011 0.000 1.322 186 Y HN 0.946 nan 8.280 nan 0.000 0.457 187 c N 0.322 119.073 118.600 0.252 0.000 2.797 187 c HA 0.820 5.390 4.570 -0.000 0.000 0.306 187 c C 1.542 175.703 174.090 0.119 0.000 1.207 187 c CA -0.326 56.105 56.329 0.171 0.000 1.507 187 c CB 1.207 43.803 42.510 0.142 0.000 2.028 187 c HN 1.248 nan 8.230 nan 0.000 0.475 188 A N 1.025 123.894 122.820 0.081 0.000 1.917 188 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 188 A C 0.893 178.494 177.584 0.029 0.000 1.182 188 A CA 1.767 53.825 52.037 0.035 0.000 0.633 188 A CB -0.195 18.814 19.000 0.014 0.000 0.819 188 A HN 0.790 nan 8.150 nan 0.000 0.448 189 K N 0.463 120.888 120.400 0.041 0.000 2.358 189 K HA 0.313 4.633 4.320 -0.000 0.000 0.260 189 K C -0.711 175.926 176.600 0.062 0.000 0.956 189 K CA -0.224 56.086 56.287 0.039 0.000 0.834 189 K CB 1.530 34.047 32.500 0.029 0.000 1.102 189 K HN 0.162 nan 8.250 nan 0.000 0.431 190 S N 3.672 119.407 115.700 0.057 0.000 2.571 190 S HA -0.030 4.440 4.470 -0.000 0.000 0.297 190 S C -0.207 174.437 174.600 0.073 0.000 1.234 190 S CA 0.032 58.273 58.200 0.068 0.000 1.120 190 S CB -0.130 63.103 63.200 0.054 0.000 0.923 190 S HN 0.462 nan 8.310 nan 0.000 0.504 191 Q N 4.267 124.125 119.800 0.096 0.000 2.394 191 Q HA 0.488 4.828 4.340 -0.000 0.000 0.273 191 Q C -0.844 175.218 176.000 0.103 0.000 1.089 191 Q CA -1.237 54.628 55.803 0.104 0.000 0.812 191 Q CB 0.681 29.503 28.738 0.140 0.000 1.353 191 Q HN 0.447 nan 8.270 nan 0.000 0.438 192 N N 1.904 120.655 118.700 0.086 0.000 2.357 192 N HA 0.074 4.814 4.740 -0.000 0.000 0.257 192 N C -0.887 174.665 175.510 0.070 0.000 1.250 192 N CA 0.633 53.725 53.050 0.070 0.000 0.862 192 N CB 0.412 38.933 38.487 0.057 0.000 1.066 192 N HN 0.507 nan 8.380 nan 0.000 0.468 193 L N 0.846 122.100 121.223 0.051 0.000 2.322 193 L HA 0.727 5.067 4.340 -0.000 0.000 0.269 193 L C 0.797 177.666 176.870 -0.002 0.000 1.012 193 L CA -0.799 54.052 54.840 0.018 0.000 0.815 193 L CB 2.054 44.148 42.059 0.058 0.000 1.295 193 L HN 0.513 nan 8.230 nan 0.000 0.438 194 G N 0.776 109.532 108.800 -0.073 0.000 2.718 194 G HA2 0.621 4.581 3.960 -0.000 0.000 0.295 194 G HA3 0.621 4.581 3.960 -0.000 0.000 0.295 194 G C -2.205 172.528 174.900 -0.278 0.000 1.421 194 G CA -0.306 44.733 45.100 -0.103 0.000 0.902 194 G HN 0.509 nan 8.290 nan 0.000 0.501 195 Y N -0.547 119.438 120.300 -0.525 0.000 2.609 195 Y HA 0.850 5.400 4.550 -0.000 0.000 0.336 195 Y C -1.193 174.530 175.900 -0.296 0.000 1.129 195 Y CA -2.267 55.384 58.100 -0.748 0.000 1.040 195 Y CB 1.218 38.814 38.460 -1.440 0.000 1.310 195 Y HN 1.221 nan 8.280 nan 0.000 0.460 196 Y N 0.322 120.461 120.300 -0.268 0.000 2.744 196 Y HA 0.859 5.409 4.550 -0.000 0.000 0.330 196 Y C -1.982 173.892 175.900 -0.043 0.000 1.263 196 Y CA -2.173 55.807 58.100 -0.200 0.000 1.065 196 Y CB 0.914 39.281 38.460 -0.154 0.000 1.306 196 Y HN 0.737 nan 8.280 nan 0.000 0.459 197 L N 1.497 122.941 121.223 0.369 0.000 2.267 197 L HA 0.941 5.281 4.340 -0.000 0.000 0.264 197 L C -0.772 176.305 176.870 0.345 0.000 1.021 197 L CA -1.066 53.906 54.840 0.219 0.000 0.861 197 L CB 2.040 44.159 42.059 0.100 0.000 1.443 197 L HN 0.983 nan 8.230 nan 0.000 0.475 198 S N -1.208 114.585 115.700 0.155 0.000 2.720 198 S HA 0.615 5.085 4.470 -0.000 0.000 0.318 198 S C -0.821 173.844 174.600 0.108 0.000 0.872 198 S CA -0.230 58.106 58.200 0.227 0.000 0.794 198 S CB 0.774 64.130 63.200 0.260 0.000 1.009 198 S HN 1.230 nan 8.310 nan 0.000 0.491 199 G N 1.111 110.065 108.800 0.256 0.000 3.078 199 G HA2 0.551 4.511 3.960 -0.000 0.000 0.131 199 G HA3 0.551 4.511 3.960 -0.000 0.000 0.131 199 G C -1.000 174.064 174.900 0.273 0.000 1.219 199 G CA 0.009 45.224 45.100 0.192 0.000 1.319 199 G HN 1.114 nan 8.290 nan 0.000 0.653 200 T N 1.693 116.445 114.554 0.329 0.000 3.378 200 T HA 0.526 4.876 4.350 -0.000 0.000 0.359 200 T C 0.214 175.027 174.700 0.189 0.000 1.815 200 T CA 0.054 62.279 62.100 0.207 0.000 1.509 200 T CB 0.510 69.458 68.868 0.133 0.000 1.049 200 T HN 0.550 nan 8.240 nan 0.000 0.705 201 T N 0.899 115.495 114.554 0.070 0.000 2.802 201 T HA 0.488 4.838 4.350 -0.000 0.000 0.305 201 T C 1.237 175.870 174.700 -0.110 0.000 1.053 201 T CA 0.328 62.286 62.100 -0.237 0.000 1.058 201 T CB 0.588 69.197 68.868 -0.432 0.000 0.988 201 T HN 0.495 nan 8.240 nan 0.000 0.539 202 A N 2.402 125.141 122.820 -0.134 0.000 1.995 202 A HA 0.299 4.619 4.320 -0.000 0.000 0.200 202 A C 0.832 178.376 177.584 -0.066 0.000 1.566 202 A CA 0.468 52.466 52.037 -0.064 0.000 0.895 202 A CB -0.456 18.525 19.000 -0.032 0.000 1.046 202 A HN 0.885 nan 8.150 nan 0.000 0.523 203 D N 0.239 120.588 120.400 -0.085 0.000 2.312 203 D HA 0.351 4.991 4.640 -0.000 0.000 0.244 203 D C 0.993 177.253 176.300 -0.067 0.000 1.328 203 D CA 0.382 54.343 54.000 -0.065 0.000 0.965 203 D CB 0.460 41.221 40.800 -0.065 0.000 1.140 203 D HN 0.198 nan 8.370 nan 0.000 0.523 204 A N -1.016 121.773 122.820 -0.051 0.000 2.095 204 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 204 A C 1.918 179.469 177.584 -0.054 0.000 1.162 204 A CA 0.825 52.834 52.037 -0.046 0.000 0.753 204 A CB -0.689 18.292 19.000 -0.032 0.000 0.840 204 A HN 0.639 nan 8.150 nan 0.000 0.468 205 G N -0.398 108.366 108.800 -0.060 0.000 3.124 205 G HA2 0.096 4.056 3.960 -0.000 0.000 0.212 205 G HA3 0.096 4.056 3.960 -0.000 0.000 0.212 205 G C 0.370 175.217 174.900 -0.089 0.000 1.181 205 G CA 0.222 45.285 45.100 -0.061 0.000 0.803 205 G HN 0.705 nan 8.290 nan 0.000 0.529 206 N N -0.307 118.323 118.700 -0.117 0.000 2.652 206 N HA -0.232 4.508 4.740 -0.000 0.000 0.281 206 N C 0.109 175.470 175.510 -0.250 0.000 1.084 206 N CA 0.428 53.370 53.050 -0.179 0.000 0.775 206 N CB -0.472 37.943 38.487 -0.120 0.000 0.923 206 N HN 0.146 nan 8.380 nan 0.000 0.558 207 S N 1.546 117.054 115.700 -0.321 0.000 3.004 207 S HA 0.238 4.708 4.470 -0.000 0.000 0.244 207 S C -0.353 174.033 174.600 -0.357 0.000 0.870 207 S CA -0.429 57.581 58.200 -0.316 0.000 1.267 207 S CB 0.554 63.681 63.200 -0.121 0.000 1.208 207 S HN 0.424 nan 8.310 nan 0.000 0.624 208 I N 2.393 122.676 120.570 -0.478 0.000 2.641 208 I HA 0.334 4.504 4.170 -0.000 0.000 0.275 208 I C -1.410 174.543 176.117 -0.273 0.000 1.129 208 I CA -0.432 60.707 61.300 -0.268 0.000 1.094 208 I CB 0.722 38.659 38.000 -0.105 0.000 1.232 208 I HN 0.099 nan 8.210 nan 0.000 0.503 209 F N 3.602 123.556 119.950 0.007 0.000 2.494 209 F HA 0.187 4.714 4.527 -0.000 0.000 0.351 209 F C 1.650 177.449 175.800 -0.002 0.000 1.205 209 F CA -0.560 57.443 58.000 0.006 0.000 1.125 209 F CB -0.403 38.600 39.000 0.005 0.000 1.268 209 F HN 0.338 nan 8.300 nan 0.000 0.593 210 T N -0.156 114.470 114.554 0.119 0.000 2.533 210 T HA -0.190 4.160 4.350 -0.000 0.000 0.366 210 T C 0.459 175.205 174.700 0.077 0.000 1.055 210 T CA -0.595 61.554 62.100 0.081 0.000 1.043 210 T CB 0.224 69.127 68.868 0.059 0.000 1.044 210 T HN 0.664 nan 8.240 nan 0.000 0.535 211 N N 0.341 119.076 118.700 0.059 0.000 2.427 211 N HA 0.013 4.753 4.740 -0.000 0.000 0.269 211 N C 0.051 175.594 175.510 0.056 0.000 1.235 211 N CA -0.340 52.739 53.050 0.049 0.000 0.934 211 N CB 0.139 38.664 38.487 0.063 0.000 1.121 211 N HN 0.504 nan 8.380 nan 0.000 0.480 212 T N 2.102 116.682 114.554 0.044 0.000 3.366 212 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 212 T C 0.144 174.873 174.700 0.048 0.000 1.028 212 T CA -0.334 61.793 62.100 0.045 0.000 0.938 212 T CB -0.035 68.852 68.868 0.032 0.000 1.046 212 T HN 0.529 nan 8.240 nan 0.000 0.587 213 A N 0.859 123.718 122.820 0.064 0.000 2.271 213 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 213 A C 0.933 178.594 177.584 0.128 0.000 1.245 213 A CA -0.644 51.448 52.037 0.092 0.000 0.857 213 A CB 0.841 19.896 19.000 0.092 0.000 1.175 213 A HN 0.194 nan 8.150 nan 0.000 0.512 214 S N 2.187 117.956 115.700 0.115 0.000 2.942 214 S HA 0.027 4.497 4.470 -0.000 0.000 0.244 214 S C 0.676 175.351 174.600 0.124 0.000 1.011 214 S CA 0.039 58.295 58.200 0.095 0.000 1.102 214 S CB -1.012 62.225 63.200 0.061 0.000 0.812 214 S HN 0.700 nan 8.310 nan 0.000 0.486 215 F N 1.864 121.825 119.950 0.018 0.000 2.615 215 F HA 0.254 4.781 4.527 -0.000 0.000 0.297 215 F C 1.335 177.146 175.800 0.018 0.000 1.124 215 F CA 0.760 58.771 58.000 0.019 0.000 1.451 215 F CB -0.052 38.962 39.000 0.023 0.000 1.103 215 F HN 0.359 nan 8.300 nan 0.000 0.569 216 S N 0.366 116.101 115.700 0.058 0.000 3.783 216 S HA -0.127 4.343 4.470 -0.000 0.000 0.360 216 S C -1.461 173.161 174.600 0.036 0.000 1.006 216 S CA 0.223 58.417 58.200 -0.010 0.000 1.115 216 S CB -1.518 61.614 63.200 -0.114 0.000 0.893 216 S HN 0.511 nan 8.310 nan 0.000 0.475 217 P HA 0.482 nan 4.420 nan 0.000 0.313 217 P C 0.979 178.370 177.300 0.151 0.000 1.419 217 P CA 0.589 63.879 63.100 0.316 0.000 0.842 217 P CB -0.236 31.705 31.700 0.401 0.000 2.041 218 A N -0.869 122.031 122.820 0.134 0.000 2.495 218 A HA 0.275 4.595 4.320 -0.000 0.000 0.260 218 A C 0.488 178.106 177.584 0.058 0.000 1.608 218 A CA 0.049 52.131 52.037 0.075 0.000 0.834 218 A CB -0.598 18.436 19.000 0.057 0.000 1.526 218 A HN 0.525 nan 8.150 nan 0.000 0.578 219 Q N -2.945 116.873 119.800 0.030 0.000 2.528 219 Q HA 0.505 4.845 4.340 -0.000 0.000 0.289 219 Q C 0.024 176.030 176.000 0.011 0.000 1.091 219 Q CA -0.430 55.386 55.803 0.022 0.000 0.797 219 Q CB 1.788 30.530 28.738 0.008 0.000 1.466 219 Q HN 1.704 nan 8.270 nan 0.000 0.436 220 G N 0.165 108.975 108.800 0.017 0.000 2.372 220 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.297 220 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.297 220 G C -0.629 174.300 174.900 0.049 0.000 1.005 220 G CA 0.319 45.429 45.100 0.017 0.000 1.173 220 G HN 0.239 nan 8.290 nan 0.000 0.511 221 V N -0.422 119.544 119.914 0.086 0.000 2.733 221 V HA 0.964 5.084 4.120 -0.000 0.000 0.306 221 V C 0.586 176.748 176.094 0.113 0.000 1.084 221 V CA 0.108 62.501 62.300 0.155 0.000 0.905 221 V CB 1.832 33.769 31.823 0.191 0.000 1.010 221 V HN 1.352 nan 8.190 nan 0.000 0.424 222 G N 2.503 111.370 108.800 0.112 0.000 2.650 222 G HA2 0.705 4.665 3.960 -0.000 0.000 0.310 222 G HA3 0.705 4.665 3.960 -0.000 0.000 0.310 222 G C -1.882 173.027 174.900 0.014 0.000 1.270 222 G CA -0.447 44.687 45.100 0.055 0.000 0.810 222 G HN 0.636 nan 8.290 nan 0.000 0.493 223 V N -0.237 119.712 119.914 0.057 0.000 2.823 223 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 223 V C -0.426 175.756 176.094 0.146 0.000 1.072 223 V CA -0.528 61.809 62.300 0.062 0.000 0.937 223 V CB 1.810 33.669 31.823 0.061 0.000 1.013 223 V HN 0.802 nan 8.190 nan 0.000 0.430 224 Q N 3.253 123.120 119.800 0.112 0.000 3.662 224 Q HA 0.451 4.791 4.340 -0.000 0.000 0.237 224 Q C -0.839 175.225 176.000 0.107 0.000 0.895 224 Q CA -0.376 55.494 55.803 0.112 0.000 0.767 224 Q CB 0.781 29.549 28.738 0.051 0.000 1.469 224 Q HN 0.769 nan 8.270 nan 0.000 0.424 225 L N 0.687 121.994 121.223 0.141 0.000 2.557 225 L HA -0.017 4.323 4.340 -0.000 0.000 0.308 225 L C 0.489 177.409 176.870 0.082 0.000 1.283 225 L CA 0.942 55.843 54.840 0.101 0.000 0.847 225 L CB -0.045 42.081 42.059 0.112 0.000 1.088 225 L HN 0.432 nan 8.230 nan 0.000 0.537 226 T N 0.916 115.509 114.554 0.064 0.000 2.923 226 T HA 0.505 4.855 4.350 -0.000 0.000 0.311 226 T C -0.992 173.740 174.700 0.054 0.000 1.183 226 T CA -0.986 61.146 62.100 0.054 0.000 1.020 226 T CB 1.168 70.059 68.868 0.039 0.000 1.165 226 T HN 0.689 nan 8.240 nan 0.000 0.482 227 R N 3.774 124.306 120.500 0.053 0.000 2.423 227 R HA 0.451 4.791 4.340 -0.000 0.000 0.293 227 R C 0.721 177.045 176.300 0.039 0.000 1.196 227 R CA -0.487 55.647 56.100 0.056 0.000 1.262 227 R CB -0.581 29.767 30.300 0.080 0.000 1.116 227 R HN 0.986 nan 8.270 nan 0.000 0.566 228 N N 1.187 119.906 118.700 0.031 0.000 2.922 228 N HA -0.245 4.495 4.740 -0.000 0.000 0.224 228 N C 0.178 175.700 175.510 0.020 0.000 0.833 228 N CA 1.483 54.547 53.050 0.023 0.000 1.103 228 N CB -0.538 37.963 38.487 0.023 0.000 1.000 228 N HN 0.872 nan 8.380 nan 0.000 0.621 229 G N -0.477 108.336 108.800 0.022 0.000 3.937 229 G HA2 0.258 4.218 3.960 -0.000 0.000 0.232 229 G HA3 0.258 4.218 3.960 -0.000 0.000 0.232 229 G C -0.820 174.090 174.900 0.018 0.000 3.605 229 G CA 0.262 45.372 45.100 0.017 0.000 0.702 229 G HN 0.341 nan 8.290 nan 0.000 0.296 230 T N 0.619 115.186 114.554 0.023 0.000 3.087 230 T HA 0.401 4.751 4.350 -0.000 0.000 0.351 230 T C -0.414 174.303 174.700 0.028 0.000 1.520 230 T CA -0.546 61.566 62.100 0.020 0.000 1.111 230 T CB 1.753 70.632 68.868 0.018 0.000 1.353 230 T HN 0.282 nan 8.240 nan 0.000 0.481 231 I N 2.739 123.324 120.570 0.024 0.000 2.428 231 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 231 I C -0.061 176.079 176.117 0.040 0.000 1.019 231 I CA -0.748 60.573 61.300 0.035 0.000 1.351 231 I CB 0.976 38.991 38.000 0.025 0.000 1.412 231 I HN 0.516 nan 8.210 nan 0.000 0.513 232 I N 8.225 128.838 120.570 0.071 0.000 2.307 232 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 232 I C -2.166 174.031 176.117 0.133 0.000 1.054 232 I CA -1.770 59.582 61.300 0.086 0.000 1.218 232 I CB 0.393 38.463 38.000 0.117 0.000 1.398 232 I HN 0.272 nan 8.210 nan 0.000 0.475 233 P HA 0.236 nan 4.420 nan 0.000 0.279 233 P C -0.390 177.006 177.300 0.160 0.000 1.252 233 P CA -0.472 62.665 63.100 0.062 0.000 0.811 233 P CB 1.228 32.920 31.700 -0.013 0.000 1.035 234 A N 2.071 125.003 122.820 0.187 0.000 2.524 234 A HA 0.085 4.405 4.320 -0.000 0.000 0.250 234 A C 0.628 178.282 177.584 0.117 0.000 1.078 234 A CA 0.217 52.450 52.037 0.326 0.000 0.761 234 A CB -1.555 17.648 19.000 0.339 0.000 1.012 234 A HN 0.759 nan 8.150 nan 0.000 0.500 235 N N 0.103 118.859 118.700 0.095 0.000 2.861 235 N HA -0.178 4.562 4.740 -0.000 0.000 0.247 235 N C -0.565 174.841 175.510 -0.173 0.000 1.117 235 N CA 0.855 53.809 53.050 -0.161 0.000 0.703 235 N CB -1.249 37.143 38.487 -0.158 0.000 1.052 235 N HN 0.774 nan 8.380 nan 0.000 0.555 236 N N 0.868 119.532 118.700 -0.059 0.000 2.851 236 N HA 0.164 4.904 4.740 -0.000 0.000 0.248 236 N C -1.041 174.407 175.510 -0.103 0.000 1.221 236 N CA -0.131 52.869 53.050 -0.083 0.000 0.847 236 N CB 0.793 39.249 38.487 -0.052 0.000 1.150 236 N HN 0.063 nan 8.380 nan 0.000 0.507 237 T N 1.050 115.542 114.554 -0.104 0.000 2.934 237 T HA 0.136 4.486 4.350 -0.000 0.000 0.306 237 T C 0.190 174.731 174.700 -0.266 0.000 1.042 237 T CA 0.010 62.031 62.100 -0.132 0.000 1.145 237 T CB 0.573 69.424 68.868 -0.029 0.000 0.982 237 T HN 0.094 nan 8.240 nan 0.000 0.544 238 V N 2.173 121.780 119.914 -0.512 0.000 2.864 238 V HA 0.580 4.700 4.120 -0.000 0.000 0.314 238 V C 0.370 176.287 176.094 -0.295 0.000 1.073 238 V CA -1.054 60.988 62.300 -0.429 0.000 0.956 238 V CB 2.121 33.610 31.823 -0.556 0.000 1.023 238 V HN 0.920 nan 8.190 nan 0.000 0.435 239 S N 1.302 116.933 115.700 -0.116 0.000 2.632 239 S HA 0.620 5.090 4.470 -0.000 0.000 0.267 239 S C 0.329 174.961 174.600 0.052 0.000 1.276 239 S CA -0.334 57.850 58.200 -0.028 0.000 0.998 239 S CB 0.726 63.916 63.200 -0.016 0.000 0.953 239 S HN 0.634 nan 8.310 nan 0.000 0.547 240 L N 2.053 123.312 121.223 0.061 0.000 3.128 240 L HA 0.349 4.689 4.340 -0.000 0.000 0.277 240 L C 1.371 178.273 176.870 0.053 0.000 1.171 240 L CA 0.243 55.130 54.840 0.078 0.000 1.008 240 L CB -0.330 41.783 42.059 0.090 0.000 1.442 240 L HN 1.022 nan 8.230 nan 0.000 0.584 241 G N 1.583 110.408 108.800 0.042 0.000 2.543 241 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.286 241 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.286 241 G C 0.107 175.034 174.900 0.044 0.000 1.153 241 G CA 0.024 45.146 45.100 0.037 0.000 0.968 241 G HN 0.501 nan 8.290 nan 0.000 0.544 242 A N -0.556 122.290 122.820 0.043 0.000 2.260 242 A HA 0.700 5.020 4.320 -0.000 0.000 0.314 242 A C -0.221 177.396 177.584 0.055 0.000 1.257 242 A CA 0.225 52.291 52.037 0.049 0.000 0.871 242 A CB 1.575 20.599 19.000 0.041 0.000 1.166 242 A HN 1.709 nan 8.150 nan 0.000 0.522 243 V N 3.992 123.946 119.914 0.067 0.000 2.304 243 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 243 V C 1.098 177.245 176.094 0.088 0.000 1.018 243 V CA 0.136 62.483 62.300 0.078 0.000 0.814 243 V CB 0.565 32.439 31.823 0.086 0.000 1.021 243 V HN 1.085 nan 8.190 nan 0.000 0.440 244 G N 3.609 112.454 108.800 0.076 0.000 2.948 244 G HA2 0.139 4.099 3.960 -0.000 0.000 0.174 244 G HA3 0.139 4.099 3.960 -0.000 0.000 0.174 244 G C 1.095 176.048 174.900 0.088 0.000 1.839 244 G CA 1.099 46.239 45.100 0.068 0.000 0.908 244 G HN 0.676 nan 8.290 nan 0.000 0.419 245 T N -2.285 112.299 114.554 0.050 0.000 2.958 245 T HA 0.153 4.503 4.350 -0.000 0.000 0.256 245 T C 1.293 175.970 174.700 -0.039 0.000 0.983 245 T CA 0.810 62.915 62.100 0.010 0.000 0.924 245 T CB -0.140 68.698 68.868 -0.050 0.000 1.136 245 T HN 0.575 nan 8.240 nan 0.000 0.506 246 S N 2.540 118.241 115.700 0.001 0.000 3.517 246 S HA 0.614 5.083 4.470 -0.000 0.000 0.284 246 S C 0.809 175.443 174.600 0.057 0.000 1.260 246 S CA -0.480 57.718 58.200 -0.002 0.000 0.975 246 S CB -0.868 62.334 63.200 0.004 0.000 1.540 246 S HN 0.789 nan 8.310 nan 0.000 0.506 247 A N 3.193 126.069 122.820 0.094 0.000 2.587 247 A HA 0.195 4.515 4.320 -0.000 0.000 0.243 247 A C 0.252 177.915 177.584 0.131 0.000 0.998 247 A CA 0.134 52.321 52.037 0.249 0.000 0.872 247 A CB -0.293 18.864 19.000 0.261 0.000 0.859 247 A HN 1.154 nan 8.150 nan 0.000 0.458 248 V N 3.282 123.263 119.914 0.113 0.000 2.487 248 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 248 V C 0.468 176.569 176.094 0.013 0.000 1.028 248 V CA -0.215 62.115 62.300 0.050 0.000 0.860 248 V CB 1.723 33.572 31.823 0.042 0.000 0.991 248 V HN 1.064 nan 8.190 nan 0.000 0.427 249 S N 3.823 119.525 115.700 0.003 0.000 2.537 249 S HA 0.447 4.917 4.470 -0.000 0.000 0.275 249 S C 1.007 175.578 174.600 -0.048 0.000 1.272 249 S CA -0.607 57.580 58.200 -0.021 0.000 1.050 249 S CB 0.781 63.977 63.200 -0.007 0.000 0.961 249 S HN 0.648 nan 8.310 nan 0.000 0.496 250 L N 4.018 125.187 121.223 -0.091 0.000 2.456 250 L HA 0.119 4.458 4.340 -0.000 0.000 0.224 250 L C 1.528 178.365 176.870 -0.055 0.000 1.148 250 L CA 0.485 55.235 54.840 -0.150 0.000 0.825 250 L CB -1.074 40.839 42.059 -0.243 0.000 0.937 250 L HN 1.039 nan 8.230 nan 0.000 0.450 251 G N 1.560 110.344 108.800 -0.026 0.000 2.269 251 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 251 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 251 G C -0.482 174.426 174.900 0.014 0.000 0.761 251 G CA 0.067 45.167 45.100 0.000 0.000 1.141 251 G HN 0.246 nan 8.290 nan 0.000 0.319 252 L N 0.677 121.906 121.223 0.010 0.000 2.277 252 L HA 0.918 5.258 4.340 -0.000 0.000 0.254 252 L C 0.272 177.153 176.870 0.020 0.000 1.044 252 L CA -1.211 53.643 54.840 0.023 0.000 0.842 252 L CB 2.553 44.623 42.059 0.019 0.000 1.422 252 L HN 0.327 nan 8.230 nan 0.000 0.422 253 T N 0.164 114.734 114.554 0.027 0.000 2.993 253 T HA 0.493 4.843 4.350 -0.000 0.000 0.312 253 T C -0.526 174.189 174.700 0.025 0.000 1.115 253 T CA -0.468 61.647 62.100 0.024 0.000 1.027 253 T CB 1.913 70.798 68.868 0.027 0.000 1.116 253 T HN 0.661 nan 8.240 nan 0.000 0.464 254 A N 3.668 126.498 122.820 0.016 0.000 3.078 254 A HA 0.382 4.702 4.320 -0.000 0.000 0.279 254 A C 0.427 178.014 177.584 0.005 0.000 1.594 254 A CA -0.655 51.378 52.037 -0.007 0.000 1.301 254 A CB -0.566 18.413 19.000 -0.036 0.000 1.162 254 A HN 0.685 nan 8.150 nan 0.000 0.585 255 N N 1.007 119.725 118.700 0.031 0.000 2.520 255 N HA 0.185 4.925 4.740 -0.000 0.000 0.273 255 N C -0.879 174.673 175.510 0.070 0.000 1.155 255 N CA 0.367 53.459 53.050 0.070 0.000 0.967 255 N CB 0.549 39.067 38.487 0.053 0.000 1.092 255 N HN 0.464 nan 8.380 nan 0.000 0.457 256 Y N 0.607 120.886 120.300 -0.035 0.000 2.336 256 Y HA 0.390 4.940 4.550 -0.000 0.000 0.331 256 Y C 0.682 176.609 175.900 0.045 0.000 1.211 256 Y CA -0.288 57.824 58.100 0.020 0.000 1.346 256 Y CB 0.891 39.346 38.460 -0.008 0.000 1.271 256 Y HN 0.517 nan 8.280 nan 0.000 0.538 257 A N 3.648 126.630 122.820 0.271 0.000 2.515 257 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 257 A C -0.963 176.764 177.584 0.238 0.000 1.059 257 A CA -1.116 51.049 52.037 0.214 0.000 0.698 257 A CB 1.304 20.367 19.000 0.106 0.000 1.289 257 A HN 0.799 nan 8.150 nan 0.000 0.404 258 R N 1.086 121.711 120.500 0.209 0.000 2.254 258 R HA 0.398 4.738 4.340 -0.000 0.000 0.318 258 R C 0.630 176.971 176.300 0.069 0.000 1.031 258 R CA 0.429 56.607 56.100 0.131 0.000 0.905 258 R CB 0.848 31.205 30.300 0.095 0.000 1.050 258 R HN 0.818 nan 8.270 nan 0.000 0.456 259 T N -1.332 113.251 114.554 0.050 0.000 3.105 259 T HA 0.212 4.562 4.350 -0.000 0.000 0.253 259 T C 1.078 175.787 174.700 0.015 0.000 1.047 259 T CA 0.339 62.454 62.100 0.026 0.000 0.944 259 T CB 0.673 69.556 68.868 0.025 0.000 1.016 259 T HN 0.704 nan 8.240 nan 0.000 0.544 260 G N -0.166 108.642 108.800 0.013 0.000 3.812 260 G HA2 0.420 4.380 3.960 -0.000 0.000 0.149 260 G HA3 0.420 4.380 3.960 -0.000 0.000 0.149 260 G C 0.843 175.739 174.900 -0.006 0.000 1.225 260 G CA -0.103 44.998 45.100 0.002 0.000 0.812 260 G HN 1.203 nan 8.290 nan 0.000 0.753 261 G N 0.157 108.949 108.800 -0.013 0.000 2.204 261 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.244 261 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.244 261 G C 0.228 175.089 174.900 -0.065 0.000 1.062 261 G CA 0.864 45.942 45.100 -0.036 0.000 0.798 261 G HN 0.921 nan 8.290 nan 0.000 0.496 262 Q N -0.317 119.439 119.800 -0.073 0.000 2.129 262 Q HA 0.502 4.842 4.340 -0.000 0.000 0.274 262 Q C 0.710 176.650 176.000 -0.101 0.000 0.854 262 Q CA -0.338 55.422 55.803 -0.071 0.000 1.123 262 Q CB 0.758 29.475 28.738 -0.035 0.000 1.226 262 Q HN 0.454 nan 8.270 nan 0.000 0.454 263 V N 1.437 121.230 119.914 -0.202 0.000 2.584 263 V HA 0.090 4.210 4.120 -0.000 0.000 0.303 263 V C 0.486 176.484 176.094 -0.160 0.000 1.035 263 V CA 0.962 63.108 62.300 -0.256 0.000 1.172 263 V CB 0.426 31.834 31.823 -0.692 0.000 0.896 263 V HN 0.551 nan 8.190 nan 0.000 0.486 264 T N 2.675 117.187 114.554 -0.071 0.000 2.565 264 T HA 0.727 5.077 4.350 -0.000 0.000 0.253 264 T C -0.262 174.445 174.700 0.012 0.000 0.868 264 T CA -0.072 62.011 62.100 -0.029 0.000 1.213 264 T CB 1.268 70.132 68.868 -0.007 0.000 1.518 264 T HN 0.851 nan 8.240 nan 0.000 0.474 265 A N -0.249 122.593 122.820 0.036 0.000 2.305 265 A HA 0.838 5.158 4.320 -0.000 0.000 0.322 265 A C 0.187 177.840 177.584 0.115 0.000 1.187 265 A CA -0.056 52.018 52.037 0.062 0.000 0.825 265 A CB 0.292 19.323 19.000 0.052 0.000 1.164 265 A HN 1.550 nan 8.150 nan 0.000 0.498 266 G N 2.007 110.887 108.800 0.134 0.000 2.158 266 G HA2 0.182 4.142 3.960 -0.000 0.000 0.238 266 G HA3 0.182 4.142 3.960 -0.000 0.000 0.238 266 G C -1.096 173.828 174.900 0.040 0.000 1.723 266 G CA -1.153 44.094 45.100 0.246 0.000 0.911 266 G HN 0.735 nan 8.290 nan 0.000 0.741 267 N N 0.001 118.479 118.700 -0.371 0.000 2.293 267 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 267 N C 0.587 175.880 175.510 -0.361 0.000 1.248 267 N CA 0.537 53.221 53.050 -0.609 0.000 0.845 267 N CB 1.491 39.245 38.487 -1.222 0.000 1.073 267 N HN 0.420 nan 8.380 nan 0.000 0.464 268 V N 1.979 121.804 119.914 -0.149 0.000 3.103 268 V HA 0.515 4.635 4.120 -0.000 0.000 0.318 268 V C -0.009 176.048 176.094 -0.062 0.000 1.114 268 V CA -0.717 61.558 62.300 -0.041 0.000 1.020 268 V CB 2.166 34.015 31.823 0.044 0.000 1.085 268 V HN 0.628 nan 8.190 nan 0.000 0.446 269 Q N -0.128 119.650 119.800 -0.036 0.000 2.738 269 Q HA 0.732 5.072 4.340 -0.000 0.000 0.301 269 Q C -1.373 174.607 176.000 -0.033 0.000 0.901 269 Q CA -0.514 55.266 55.803 -0.038 0.000 0.756 269 Q CB 2.336 31.062 28.738 -0.020 0.000 1.463 269 Q HN 0.775 nan 8.270 nan 0.000 0.432 270 S N 0.223 115.901 115.700 -0.036 0.000 2.565 270 S HA 0.709 5.179 4.470 -0.000 0.000 0.274 270 S C -2.036 172.540 174.600 -0.041 0.000 1.144 270 S CA -0.656 57.525 58.200 -0.033 0.000 0.849 270 S CB 1.009 64.178 63.200 -0.051 0.000 1.103 270 S HN 0.567 nan 8.310 nan 0.000 0.455 271 I N 1.926 122.468 120.570 -0.047 0.000 2.595 271 I HA 0.537 4.707 4.170 -0.000 0.000 0.276 271 I C -1.158 174.890 176.117 -0.115 0.000 1.109 271 I CA -0.795 60.468 61.300 -0.063 0.000 1.084 271 I CB 0.858 38.837 38.000 -0.035 0.000 1.206 271 I HN 0.323 nan 8.210 nan 0.000 0.486 272 I N 3.506 123.977 120.570 -0.166 0.000 2.499 272 I HA 0.577 4.747 4.170 -0.000 0.000 0.296 272 I C 0.863 176.874 176.117 -0.176 0.000 0.992 272 I CA -0.420 60.714 61.300 -0.278 0.000 1.297 272 I CB 1.679 39.475 38.000 -0.341 0.000 1.410 272 I HN 0.721 nan 8.210 nan 0.000 0.507 273 G N 4.381 113.076 108.800 -0.175 0.000 2.744 273 G HA2 0.467 4.427 3.960 -0.000 0.000 0.309 273 G HA3 0.467 4.427 3.960 -0.000 0.000 0.309 273 G C -0.494 174.364 174.900 -0.070 0.000 1.328 273 G CA -0.271 44.775 45.100 -0.090 0.000 1.034 273 G HN 0.344 nan 8.290 nan 0.000 0.518 274 V N 3.364 123.265 119.914 -0.023 0.000 2.157 274 V HA 0.080 4.200 4.120 -0.000 0.000 0.241 274 V C 0.930 177.076 176.094 0.086 0.000 1.349 274 V CA -0.111 62.216 62.300 0.045 0.000 1.319 274 V CB -0.862 31.052 31.823 0.151 0.000 1.421 274 V HN 0.649 nan 8.190 nan 0.000 0.501 275 T N 4.912 119.369 114.554 -0.161 0.000 2.888 275 T HA 0.311 4.661 4.350 -0.000 0.000 0.301 275 T C -0.284 174.250 174.700 -0.278 0.000 1.001 275 T CA 0.506 62.440 62.100 -0.276 0.000 1.147 275 T CB 0.074 68.533 68.868 -0.681 0.000 0.931 275 T HN 0.264 nan 8.240 nan 0.000 0.541 276 F N 1.998 121.780 119.950 -0.280 0.000 2.450 276 F HA 0.543 5.070 4.527 -0.000 0.000 0.332 276 F C -0.007 175.670 175.800 -0.206 0.000 1.093 276 F CA -1.141 56.703 58.000 -0.260 0.000 1.003 276 F CB 1.594 40.389 39.000 -0.340 0.000 1.151 276 F HN 0.182 nan 8.300 nan 0.000 0.474 277 V N 4.240 124.104 119.914 -0.083 0.000 2.409 277 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 277 V C -0.794 175.291 176.094 -0.014 0.000 1.020 277 V CA -1.048 61.279 62.300 0.045 0.000 0.848 277 V CB 0.870 32.748 31.823 0.092 0.000 0.990 277 V HN 0.519 nan 8.190 nan 0.000 0.430 278 Y N 2.419 122.781 120.300 0.103 0.000 2.458 278 Y HA 0.616 5.166 4.550 -0.000 0.000 0.322 278 Y C 0.478 176.418 175.900 0.067 0.000 1.259 278 Y CA -0.442 57.712 58.100 0.091 0.000 1.302 278 Y CB 1.039 39.545 38.460 0.077 0.000 1.314 278 Y HN 0.600 nan 8.280 nan 0.000 0.509 279 Q N 0.000 119.939 119.800 0.231 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 279 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481