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 2qxj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GXNQLHcGGV LVNERWVLTA AHcKMNEYTV DATA SEQUENCE HLXGSDTLGD XXRRAQRIKA SKSFRHPGYS TQTHVNDLML VKLNSQARLS DATA SEQUENCE SMVKKVRLPS XRcEPXPGTT cTVSGWGTTT SPDVTFPSDL McVDVKLISP DATA SEQUENCE QDcTKVYKDL LENSMLcAGI SKKNACNGDS GGPLVcRGXX XXTLQGLVSW DATA SEQUENCE GTFPGQPNDP GVYTQVcKFT KWINDTMKKH R 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 0.000 0.000 1.063 16 I CA 0.000 61.309 61.300 0.014 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 I N 4.780 125.350 120.570 -0.000 0.000 2.353 17 I HA 0.286 5.498 4.170 1.736 0.000 0.293 17 I C 0.833 176.944 176.117 -0.010 0.000 0.992 17 I CA 0.104 61.397 61.300 -0.013 0.000 1.268 17 I CB 0.888 38.876 38.000 -0.019 0.000 1.387 17 I HN 0.685 nan 8.210 nan 0.000 0.478 18 D N 3.934 124.325 120.400 -0.016 0.000 2.772 18 D HA -0.134 5.548 4.640 1.736 0.000 0.233 18 D C 0.432 176.725 176.300 -0.011 0.000 1.143 18 D CA 1.217 55.209 54.000 -0.013 0.000 0.700 18 D CB -0.641 40.152 40.800 -0.012 0.000 1.076 18 D HN 0.914 nan 8.370 nan 0.000 0.430 19 G N -1.147 107.645 108.800 -0.014 0.000 2.857 19 G HA2 0.908 5.910 3.960 1.736 0.000 0.217 19 G HA3 0.908 5.910 3.960 1.736 0.000 0.217 19 G C -0.656 174.230 174.900 -0.023 0.000 1.357 19 G CA 0.137 45.226 45.100 -0.018 0.000 1.033 19 G HN 0.791 nan 8.290 nan 0.000 0.571 20 A N -1.108 121.693 122.820 -0.033 0.000 2.606 20 A HA 0.814 6.175 4.320 1.736 0.000 0.293 20 A C -3.065 174.487 177.584 -0.054 0.000 1.082 20 A CA -1.187 50.831 52.037 -0.032 0.000 0.685 20 A CB 1.287 20.274 19.000 -0.022 0.000 1.284 20 A HN 0.382 nan 8.150 nan 0.000 0.408 21 P HA 0.221 nan 4.420 nan 0.000 0.264 21 P C -0.329 176.918 177.300 -0.087 0.000 1.193 21 P CA 0.013 63.071 63.100 -0.070 0.000 0.763 21 P CB 0.045 31.724 31.700 -0.035 0.000 0.810 22 c N 3.274 121.780 118.600 -0.156 0.000 2.676 22 c HA 0.377 5.989 4.570 1.736 0.000 0.416 22 c C 1.279 175.323 174.090 -0.077 0.000 1.299 22 c CA -0.416 55.815 56.329 -0.165 0.000 2.048 22 c CB -0.367 41.904 42.510 -0.399 0.000 2.713 22 c HN 0.609 nan 8.230 nan 0.000 0.624 23 A N 2.935 125.746 122.820 -0.014 0.000 2.520 23 A HA 0.352 5.714 4.320 1.736 0.000 0.245 23 A C 0.458 178.047 177.584 0.008 0.000 1.072 23 A CA -0.032 52.009 52.037 0.007 0.000 0.761 23 A CB 0.062 19.078 19.000 0.027 0.000 1.004 23 A HN 0.864 nan 8.150 nan 0.000 0.499 24 R N 1.428 121.929 120.500 0.002 0.000 2.523 24 R HA 0.275 5.657 4.340 1.736 0.000 0.281 24 R C 1.556 177.858 176.300 0.003 0.000 0.969 24 R CA 1.556 57.659 56.100 0.005 0.000 1.093 24 R CB -0.313 29.993 30.300 0.011 0.000 0.917 24 R HN 1.781 nan 8.270 nan 0.000 0.408 25 G N 1.374 110.170 108.800 -0.006 0.000 2.168 25 G HA2 -0.352 4.650 3.960 1.736 0.000 0.263 25 G HA3 -0.352 4.650 3.960 1.736 0.000 0.263 25 G C 0.691 175.553 174.900 -0.063 0.000 0.977 25 G CA 0.939 46.020 45.100 -0.031 0.000 0.659 25 G HN 0.718 nan 8.290 nan 0.000 0.533 26 S N -1.123 114.567 115.700 -0.017 0.000 2.593 26 S HA 0.277 5.789 4.470 1.736 0.000 0.217 26 S C 0.703 175.083 174.600 -0.366 0.000 0.966 26 S CA 0.845 59.012 58.200 -0.055 0.000 0.914 26 S CB 0.045 63.296 63.200 0.085 0.000 0.776 26 S HN 0.555 nan 8.310 nan 0.000 0.523 27 H N 1.299 120.059 119.070 -0.515 0.000 2.511 27 H HA 0.346 5.949 4.556 1.745 0.000 0.228 27 H C -2.185 172.608 175.328 -0.891 0.000 1.424 27 H CA -1.543 53.882 56.048 -1.038 0.000 1.321 27 H CB 0.982 30.320 29.762 -0.706 0.000 1.720 27 H HN 0.222 nan 8.280 nan 0.000 0.512 28 P HA -0.111 nan 4.420 nan 0.000 0.229 28 P C 0.778 177.928 177.300 -0.249 0.000 1.160 28 P CA 0.910 63.782 63.100 -0.380 0.000 0.777 28 P CB 0.189 31.749 31.700 -0.234 0.000 0.814 29 W N -0.219 121.130 121.300 0.081 0.000 3.278 29 W HA 0.344 6.044 4.660 1.733 0.000 0.308 29 W C 0.435 177.029 176.519 0.126 0.000 1.253 29 W CA -0.567 56.829 57.345 0.085 0.000 1.759 29 W CB -1.022 28.471 29.460 0.054 0.000 1.093 29 W HN 0.010 nan 8.180 nan 0.000 0.648 30 Q N 3.141 123.073 119.800 0.219 0.000 2.288 30 Q HA 0.331 5.713 4.340 1.736 0.000 0.254 30 Q C -0.266 175.944 176.000 0.349 0.000 0.932 30 Q CA 0.048 56.038 55.803 0.312 0.000 0.902 30 Q CB 1.551 30.370 28.738 0.134 0.000 1.203 30 Q HN 0.110 nan 8.270 nan 0.000 0.415 31 V N 0.112 120.260 119.914 0.391 0.000 3.158 31 V HA 1.053 6.215 4.120 1.736 0.000 0.311 31 V C -1.071 175.289 176.094 0.443 0.000 1.181 31 V CA -0.690 61.839 62.300 0.382 0.000 1.054 31 V CB 1.610 33.569 31.823 0.227 0.000 1.085 31 V HN 0.911 nan 8.190 nan 0.000 0.446 32 A N 1.689 124.676 122.820 0.278 0.000 2.414 32 A HA 0.869 6.231 4.320 1.736 0.000 0.306 32 A C -0.997 176.639 177.584 0.088 0.000 1.054 32 A CA -0.766 51.352 52.037 0.134 0.000 0.724 32 A CB 1.522 20.333 19.000 -0.315 0.000 1.267 32 A HN 1.000 nan 8.150 nan 0.000 0.418 33 L N 2.823 124.113 121.223 0.111 0.000 2.272 33 L HA 0.514 5.895 4.340 1.736 0.000 0.289 33 L C -0.790 176.152 176.870 0.119 0.000 1.032 33 L CA -0.252 54.679 54.840 0.152 0.000 0.810 33 L CB 0.907 43.115 42.059 0.248 0.000 1.205 33 L HN 0.581 nan 8.230 nan 0.000 0.422 34 L N 2.037 123.302 121.223 0.069 0.000 2.333 34 L HA 0.429 5.810 4.340 1.736 0.000 0.269 34 L C 0.333 177.183 176.870 -0.033 0.000 1.010 34 L CA -0.449 54.390 54.840 -0.003 0.000 0.818 34 L CB 2.046 44.073 42.059 -0.053 0.000 1.306 34 L HN 0.469 nan 8.230 nan 0.000 0.430 35 S N 1.328 116.984 115.700 -0.073 0.000 2.891 35 S HA 0.629 6.140 4.470 1.736 0.000 0.186 35 S C 0.148 174.695 174.600 -0.088 0.000 1.401 35 S CA 0.269 58.397 58.200 -0.120 0.000 1.035 35 S CB -0.621 62.495 63.200 -0.140 0.000 1.293 35 S HN 1.011 nan 8.310 nan 0.000 0.493 39 Q N 1.919 121.650 119.800 -0.115 0.000 2.256 39 Q HA 0.243 5.625 4.340 1.736 0.000 0.254 39 Q C -0.335 175.561 176.000 -0.173 0.000 0.916 39 Q CA -0.422 55.286 55.803 -0.159 0.000 0.932 39 Q CB 2.260 30.916 28.738 -0.136 0.000 1.207 39 Q HN 0.342 nan 8.270 nan 0.000 0.426 40 L N 2.375 123.439 121.223 -0.265 0.000 2.525 40 L HA -0.081 5.301 4.340 1.736 0.000 0.278 40 L C 0.758 177.553 176.870 -0.124 0.000 1.218 40 L CA 0.990 55.694 54.840 -0.226 0.000 0.878 40 L CB 0.182 42.063 42.059 -0.295 0.000 1.127 40 L HN 0.709 nan 8.230 nan 0.000 0.492 41 H N 3.115 122.122 119.070 -0.105 0.000 2.408 41 H HA 0.425 6.025 4.556 1.740 0.000 0.271 41 H C -0.166 175.171 175.328 0.016 0.000 0.957 41 H CA 0.721 56.743 56.048 -0.044 0.000 1.170 41 H CB 0.542 30.296 29.762 -0.013 0.000 1.458 41 H HN 0.673 nan 8.280 nan 0.000 0.491 42 c N -1.095 117.543 118.600 0.063 0.000 3.336 42 c HA 0.748 6.359 4.570 1.736 0.000 0.339 42 c C 0.664 174.838 174.090 0.140 0.000 1.468 42 c CA -0.291 56.061 56.329 0.039 0.000 1.287 42 c CB 1.351 43.863 42.510 0.004 0.000 1.682 42 c HN 0.673 nan 8.230 nan 0.000 0.451 43 G N -0.716 108.177 108.800 0.154 0.000 2.753 43 G HA2 0.847 5.849 3.960 1.736 0.000 0.285 43 G HA3 0.847 5.849 3.960 1.736 0.000 0.285 43 G C -0.413 174.595 174.900 0.180 0.000 1.344 43 G CA 0.081 45.323 45.100 0.238 0.000 1.050 43 G HN 1.578 nan 8.290 nan 0.000 0.532 44 G N -2.544 106.385 108.800 0.216 0.000 2.322 44 G HA2 0.608 5.609 3.960 1.736 0.000 0.295 44 G HA3 0.608 5.609 3.960 1.736 0.000 0.295 44 G C -1.413 173.625 174.900 0.229 0.000 1.369 44 G CA 0.260 45.466 45.100 0.176 0.000 0.821 44 G HN 1.757 nan 8.290 nan 0.000 0.536 45 V N -2.031 118.006 119.914 0.205 0.000 2.789 45 V HA 0.848 6.010 4.120 1.736 0.000 0.311 45 V C -0.495 175.726 176.094 0.211 0.000 1.073 45 V CA -1.224 61.227 62.300 0.250 0.000 0.921 45 V CB 1.643 33.592 31.823 0.210 0.000 1.009 45 V HN 1.059 nan 8.190 nan 0.000 0.426 46 L N 4.133 125.502 121.223 0.243 0.000 2.313 46 L HA 0.448 5.830 4.340 1.736 0.000 0.282 46 L C 0.875 177.854 176.870 0.182 0.000 1.092 46 L CA 0.581 55.540 54.840 0.198 0.000 0.831 46 L CB 1.394 43.567 42.059 0.190 0.000 1.159 46 L HN 0.669 nan 8.230 nan 0.000 0.442 47 V N 3.888 123.907 119.914 0.176 0.000 2.379 47 V HA 0.096 5.258 4.120 1.736 0.000 0.243 47 V C 0.490 176.672 176.094 0.148 0.000 1.035 47 V CA 1.406 63.794 62.300 0.147 0.000 1.035 47 V CB -0.748 31.167 31.823 0.154 0.000 0.673 47 V HN 1.001 nan 8.190 nan 0.000 0.457 48 N N -1.864 116.947 118.700 0.186 0.000 3.243 48 N HA 0.179 5.961 4.740 1.736 0.000 0.280 48 N C 0.035 175.609 175.510 0.107 0.000 1.545 48 N CA -0.615 52.524 53.050 0.148 0.000 0.854 48 N CB 0.609 39.200 38.487 0.172 0.000 1.612 48 N HN -0.153 nan 8.380 nan 0.000 0.577 49 E N -0.832 119.406 120.200 0.063 0.000 2.339 49 E HA -0.199 5.193 4.350 1.736 0.000 0.201 49 E C 0.807 177.379 176.600 -0.047 0.000 1.015 49 E CA 1.699 58.107 56.400 0.013 0.000 0.841 49 E CB -0.185 29.517 29.700 0.003 0.000 0.754 49 E HN 0.607 nan 8.360 nan 0.000 0.508 50 R N -2.066 118.376 120.500 -0.098 0.000 2.541 50 R HA 0.193 5.574 4.340 1.736 0.000 0.332 50 R C -0.611 175.396 176.300 -0.488 0.000 0.951 50 R CA -0.254 55.652 56.100 -0.324 0.000 1.136 50 R CB 0.129 30.145 30.300 -0.473 0.000 1.449 50 R HN -0.009 nan 8.270 nan 0.000 0.531 51 W N 1.243 122.553 121.300 0.018 0.000 2.600 51 W HA 0.555 6.255 4.660 1.733 0.000 0.325 51 W C -0.729 175.805 176.519 0.025 0.000 1.034 51 W CA -0.943 56.413 57.345 0.018 0.000 1.226 51 W CB 2.221 31.684 29.460 0.004 0.000 1.379 51 W HN -0.312 nan 8.180 nan 0.000 0.466 52 V N 4.934 125.021 119.914 0.289 0.000 2.459 52 V HA 0.417 5.579 4.120 1.736 0.000 0.295 52 V C -0.750 175.453 176.094 0.182 0.000 1.029 52 V CA -1.028 61.379 62.300 0.177 0.000 0.874 52 V CB 1.547 33.414 31.823 0.074 0.000 0.985 52 V HN 0.347 nan 8.190 nan 0.000 0.438 53 L N 4.916 126.231 121.223 0.153 0.000 2.296 53 L HA 0.852 6.234 4.340 1.736 0.000 0.286 53 L C -0.076 176.855 176.870 0.102 0.000 1.023 53 L CA 0.979 55.901 54.840 0.136 0.000 0.812 53 L CB 1.675 43.811 42.059 0.129 0.000 1.223 53 L HN 0.843 nan 8.230 nan 0.000 0.421 54 T N 3.016 117.612 114.554 0.070 0.000 2.647 54 T HA 0.816 6.207 4.350 1.736 0.000 0.295 54 T C -1.125 173.560 174.700 -0.024 0.000 1.126 54 T CA -0.054 62.063 62.100 0.028 0.000 1.040 54 T CB 1.102 69.972 68.868 0.003 0.000 1.472 54 T HN 0.881 nan 8.240 nan 0.000 0.500 55 A N 0.522 123.289 122.820 -0.088 0.000 2.354 55 A HA 0.688 6.050 4.320 1.736 0.000 0.269 55 A C 1.511 178.949 177.584 -0.243 0.000 1.109 55 A CA 0.311 52.246 52.037 -0.170 0.000 0.800 55 A CB 0.077 18.920 19.000 -0.262 0.000 1.045 55 A HN 1.195 nan 8.150 nan 0.000 0.489 56 A N 1.071 123.686 122.820 -0.342 0.000 2.015 56 A HA -0.128 5.234 4.320 1.736 0.000 0.219 56 A C 1.681 178.992 177.584 -0.455 0.000 1.163 56 A CA 1.636 53.362 52.037 -0.519 0.000 0.646 56 A CB -0.857 17.495 19.000 -1.080 0.000 0.806 56 A HN 1.068 nan 8.150 nan 0.000 0.448 57 H N -2.434 116.430 119.070 -0.343 0.000 2.556 57 H HA 0.070 5.664 4.556 1.731 0.000 0.268 57 H C 1.007 176.353 175.328 0.030 0.000 0.996 57 H CA 0.958 56.971 56.048 -0.057 0.000 1.157 57 H CB -0.600 29.191 29.762 0.049 0.000 1.355 57 H HN 0.375 nan 8.280 nan 0.000 0.597 58 c N 1.300 119.742 118.600 -0.264 0.000 2.697 58 c HA 0.129 5.741 4.570 1.736 0.000 0.267 58 c C 1.218 175.449 174.090 0.236 0.000 1.278 58 c CA -0.539 55.762 56.329 -0.047 0.000 1.708 58 c CB -1.236 41.211 42.510 -0.105 0.000 1.860 58 c HN 0.460 nan 8.230 nan 0.000 0.589 59 K N 1.666 122.159 120.400 0.154 0.000 2.561 59 K HA 0.112 5.474 4.320 1.736 0.000 0.280 59 K C -0.221 176.404 176.600 0.042 0.000 0.975 59 K CA 1.286 57.683 56.287 0.183 0.000 1.024 59 K CB 0.211 32.772 32.500 0.101 0.000 0.883 59 K HN 0.327 nan 8.250 nan 0.000 0.496 60 M N 3.301 122.761 119.600 -0.232 0.000 2.575 60 M HA 0.201 5.722 4.480 1.736 0.000 0.284 60 M C 0.304 176.256 176.300 -0.580 0.000 1.253 60 M CA -0.665 54.283 55.300 -0.586 0.000 0.861 60 M CB 2.229 34.209 32.600 -1.035 0.000 1.733 60 M HN 0.659 nan 8.290 nan 0.000 0.462 61 N N 0.088 118.542 118.700 -0.409 0.000 2.457 61 N HA -0.022 5.760 4.740 1.736 0.000 0.180 61 N C -0.407 174.922 175.510 -0.302 0.000 1.050 61 N CA 0.595 53.481 53.050 -0.273 0.000 0.906 61 N CB 0.550 38.929 38.487 -0.179 0.000 0.968 61 N HN 0.454 nan 8.380 nan 0.000 0.445 62 E N -0.588 119.331 120.200 -0.468 0.000 2.422 62 E HA 0.171 5.563 4.350 1.736 0.000 0.289 62 E C -1.800 174.545 176.600 -0.425 0.000 0.985 62 E CA -0.509 55.697 56.400 -0.323 0.000 0.812 62 E CB 0.864 30.468 29.700 -0.160 0.000 1.226 62 E HN -0.031 nan 8.360 nan 0.000 0.419 63 Y N 0.386 120.645 120.300 -0.068 0.000 2.549 63 Y HA 0.516 6.104 4.550 1.730 0.000 0.339 63 Y C 0.105 175.976 175.900 -0.049 0.000 1.053 63 Y CA -0.908 57.155 58.100 -0.062 0.000 1.105 63 Y CB 2.388 40.826 38.460 -0.036 0.000 1.258 63 Y HN 0.238 nan 8.280 nan 0.000 0.478 64 T N 2.326 116.953 114.554 0.122 0.000 2.912 64 T HA 0.400 5.792 4.350 1.736 0.000 0.326 64 T C -0.789 173.950 174.700 0.066 0.000 1.080 64 T CA -0.560 61.574 62.100 0.056 0.000 1.000 64 T CB 0.077 68.950 68.868 0.008 0.000 1.008 64 T HN 0.340 nan 8.240 nan 0.000 0.473 65 V N 4.145 124.094 119.914 0.058 0.000 2.432 65 V HA 0.232 5.393 4.120 1.736 0.000 0.271 65 V C 0.310 176.432 176.094 0.046 0.000 1.046 65 V CA -0.697 61.635 62.300 0.053 0.000 0.945 65 V CB 0.235 32.073 31.823 0.025 0.000 0.992 65 V HN 0.843 nan 8.190 nan 0.000 0.471 66 H N 5.353 124.394 119.070 -0.049 0.000 2.527 66 H HA 0.731 6.341 4.556 1.757 0.000 0.321 66 H C -0.867 174.451 175.328 -0.018 0.000 1.087 66 H CA -0.286 55.714 56.048 -0.082 0.000 1.337 66 H CB 0.947 30.580 29.762 -0.215 0.000 1.440 66 H HN 0.514 nan 8.280 nan 0.000 0.490 70 S N -0.521 115.231 115.700 0.087 0.000 2.537 70 S HA 0.447 5.959 4.470 1.736 0.000 0.271 70 S C -0.703 174.174 174.600 0.462 0.000 1.148 70 S CA -0.326 58.010 58.200 0.228 0.000 0.868 70 S CB 1.441 64.763 63.200 0.202 0.000 1.115 70 S HN -0.044 nan 8.310 nan 0.000 0.461 71 D N 1.732 122.321 120.400 0.315 0.000 2.347 71 D HA 0.094 5.775 4.640 1.736 0.000 0.213 71 D C 0.008 176.600 176.300 0.487 0.000 0.985 71 D CA 0.824 55.028 54.000 0.340 0.000 0.879 71 D CB 0.262 41.126 40.800 0.107 0.000 0.919 71 D HN 0.435 nan 8.370 nan 0.000 0.526 72 T N 1.868 116.627 114.554 0.341 0.000 2.756 72 T HA 0.261 5.653 4.350 1.736 0.000 0.290 72 T C 0.012 174.728 174.700 0.027 0.000 0.985 72 T CA -0.699 61.533 62.100 0.221 0.000 0.955 72 T CB 1.739 70.686 68.868 0.132 0.000 0.930 72 T HN -0.183 nan 8.240 nan 0.000 0.451 73 L N 3.330 124.393 121.223 -0.267 0.000 2.455 73 L HA 0.448 5.830 4.340 1.736 0.000 0.272 73 L C 1.426 178.166 176.870 -0.217 0.000 1.174 73 L CA 1.260 55.743 54.840 -0.595 0.000 0.869 73 L CB 0.053 41.628 42.059 -0.806 0.000 1.130 73 L HN 1.027 nan 8.230 nan 0.000 0.474 74 G N 1.834 110.563 108.800 -0.117 0.000 2.176 74 G HA2 -0.233 4.769 3.960 1.736 0.000 0.232 74 G HA3 -0.233 4.769 3.960 1.736 0.000 0.232 74 G C 0.412 175.321 174.900 0.014 0.000 0.986 74 G CA 0.145 45.221 45.100 -0.040 0.000 0.643 74 G HN 0.631 nan 8.290 nan 0.000 0.522 79 R N 0.855 121.357 120.500 0.003 0.000 2.240 79 R HA 0.294 5.676 4.340 1.736 0.000 0.203 79 R C 0.966 177.248 176.300 -0.031 0.000 1.011 79 R CA 0.707 56.802 56.100 -0.008 0.000 1.007 79 R CB 0.181 30.481 30.300 -0.000 0.000 0.911 79 R HN 0.043 nan 8.270 nan 0.000 0.468 80 A N 1.657 124.454 122.820 -0.038 0.000 2.466 80 A HA 0.032 5.394 4.320 1.736 0.000 0.238 80 A C -0.144 177.356 177.584 -0.139 0.000 1.074 80 A CA -0.004 51.956 52.037 -0.128 0.000 0.774 80 A CB 0.288 19.200 19.000 -0.147 0.000 1.015 80 A HN 0.208 nan 8.150 nan 0.000 0.498 81 Q N 0.170 119.850 119.800 -0.200 0.000 2.243 81 Q HA 0.458 5.839 4.340 1.736 0.000 0.252 81 Q C -0.711 175.208 176.000 -0.136 0.000 0.909 81 Q CA -0.065 55.657 55.803 -0.134 0.000 0.922 81 Q CB 1.467 30.139 28.738 -0.109 0.000 1.215 81 Q HN 0.627 nan 8.270 nan 0.000 0.427 82 R N 2.684 123.140 120.500 -0.073 0.000 2.407 82 R HA 0.427 5.809 4.340 1.736 0.000 0.298 82 R C -0.932 175.350 176.300 -0.030 0.000 1.166 82 R CA -0.169 55.905 56.100 -0.043 0.000 1.006 82 R CB 0.855 31.140 30.300 -0.025 0.000 1.145 82 R HN 0.529 nan 8.270 nan 0.000 0.538 83 I N 3.444 123.999 120.570 -0.024 0.000 2.437 83 I HA 0.267 5.479 4.170 1.736 0.000 0.298 83 I C 0.336 176.450 176.117 -0.004 0.000 0.984 83 I CA -0.865 60.422 61.300 -0.020 0.000 1.214 83 I CB 1.612 39.594 38.000 -0.029 0.000 1.365 83 I HN 0.360 nan 8.210 nan 0.000 0.469 84 K N 4.803 125.200 120.400 -0.005 0.000 2.185 84 K HA 0.798 6.160 4.320 1.736 0.000 0.271 84 K C -0.802 175.810 176.600 0.020 0.000 1.013 84 K CA -0.623 55.670 56.287 0.011 0.000 0.943 84 K CB 1.420 33.919 32.500 -0.002 0.000 0.998 84 K HN 0.633 nan 8.250 nan 0.000 0.468 85 A N 1.566 124.430 122.820 0.072 0.000 2.427 85 A HA 0.469 5.830 4.320 1.736 0.000 0.298 85 A C -0.338 177.348 177.584 0.169 0.000 1.036 85 A CA -0.871 51.226 52.037 0.101 0.000 0.701 85 A CB 1.942 21.000 19.000 0.096 0.000 1.250 85 A HN 0.702 nan 8.150 nan 0.000 0.412 86 S N 0.502 116.259 115.700 0.095 0.000 2.628 86 S HA 0.196 5.707 4.470 1.736 0.000 0.246 86 S C 0.408 175.028 174.600 0.033 0.000 1.062 86 S CA 0.134 58.367 58.200 0.056 0.000 1.028 86 S CB 0.262 63.464 63.200 0.004 0.000 0.985 86 S HN 0.633 nan 8.310 nan 0.000 0.551 87 K N 2.857 123.268 120.400 0.019 0.000 2.235 87 K HA 0.544 5.906 4.320 1.736 0.000 0.266 87 K C -0.837 175.682 176.600 -0.134 0.000 0.980 87 K CA -0.217 56.007 56.287 -0.106 0.000 0.849 87 K CB 1.533 34.024 32.500 -0.015 0.000 1.098 87 K HN 0.281 nan 8.250 nan 0.000 0.445 88 S N 2.002 117.483 115.700 -0.365 0.000 2.541 88 S HA 0.626 6.138 4.470 1.736 0.000 0.280 88 S C -0.956 173.314 174.600 -0.549 0.000 1.112 88 S CA -0.902 57.172 58.200 -0.211 0.000 0.925 88 S CB 0.649 63.899 63.200 0.083 0.000 1.067 88 S HN 0.363 nan 8.310 nan 0.000 0.479 89 F N 1.609 121.661 119.950 0.171 0.000 2.513 89 F HA 0.485 6.053 4.527 1.736 0.000 0.358 89 F C 0.781 176.750 175.800 0.282 0.000 1.118 89 F CA -0.754 57.354 58.000 0.180 0.000 1.037 89 F CB 1.523 40.599 39.000 0.127 0.000 1.276 89 F HN 0.401 nan 8.300 nan 0.000 0.446 90 R N 0.727 121.417 120.500 0.317 0.000 2.531 90 R HA 0.163 5.545 4.340 1.736 0.000 0.273 90 R C 0.217 176.681 176.300 0.274 0.000 1.070 90 R CA -0.803 55.435 56.100 0.230 0.000 1.112 90 R CB 0.632 31.001 30.300 0.115 0.000 1.049 90 R HN 0.553 nan 8.270 nan 0.000 0.508 91 H N 4.906 123.870 119.070 -0.176 0.000 2.964 91 H HA -0.001 5.596 4.556 1.736 0.000 0.328 91 H C -1.403 173.865 175.328 -0.100 0.000 1.030 91 H CA -1.228 54.486 56.048 -0.557 0.000 1.445 91 H CB 1.173 30.355 29.762 -0.967 0.000 1.449 91 H HN 0.380 nan 8.280 nan 0.000 0.581 92 P HA -0.093 nan 4.420 nan 0.000 0.221 92 P C 1.005 178.419 177.300 0.189 0.000 1.145 92 P CA 1.411 64.567 63.100 0.093 0.000 0.795 92 P CB -0.011 31.715 31.700 0.044 0.000 0.775 93 G N -1.865 107.195 108.800 0.433 0.000 3.141 93 G HA2 -0.069 4.933 3.960 1.736 0.000 0.218 93 G HA3 -0.069 4.933 3.960 1.736 0.000 0.218 93 G C 0.017 175.007 174.900 0.150 0.000 1.170 93 G CA -0.273 44.994 45.100 0.277 0.000 0.769 93 G HN 0.194 nan 8.290 nan 0.000 0.546 94 Y N 1.977 122.310 120.300 0.054 0.000 2.620 94 Y HA 0.402 5.995 4.550 1.737 0.000 0.330 94 Y C 0.244 176.143 175.900 -0.003 0.000 1.186 94 Y CA -0.867 57.228 58.100 -0.009 0.000 1.467 94 Y CB 0.975 39.441 38.460 0.010 0.000 1.262 94 Y HN -0.021 nan 8.280 nan 0.000 0.550 95 S N 3.948 119.163 115.700 -0.809 0.000 2.498 95 S HA 0.232 5.744 4.470 1.736 0.000 0.317 95 S C 0.686 174.638 174.600 -1.080 0.000 1.090 95 S CA -0.146 57.625 58.200 -0.714 0.000 1.089 95 S CB 0.506 63.467 63.200 -0.399 0.000 0.997 95 S HN 0.863 nan 8.310 nan 0.000 0.470 96 T N 2.628 116.728 114.554 -0.757 0.000 3.160 96 T HA 0.052 5.443 4.350 1.736 0.000 0.257 96 T C 1.123 175.475 174.700 -0.580 0.000 1.147 96 T CA 0.578 62.359 62.100 -0.531 0.000 1.064 96 T CB -0.160 68.602 68.868 -0.176 0.000 0.949 96 T HN 0.708 nan 8.240 nan 0.000 0.526 97 Q N 1.036 120.505 119.800 -0.552 0.000 2.324 97 Q HA 0.091 5.473 4.340 1.736 0.000 0.207 97 Q C 2.333 178.000 176.000 -0.555 0.000 0.928 97 Q CA 1.298 56.825 55.803 -0.461 0.000 0.890 97 Q CB 0.321 28.889 28.738 -0.283 0.000 1.001 97 Q HN 0.734 nan 8.270 nan 0.000 0.517 98 T N -3.912 110.316 114.554 -0.543 0.000 2.985 98 T HA 0.075 5.467 4.350 1.736 0.000 0.254 98 T C 0.267 174.740 174.700 -0.377 0.000 1.021 98 T CA -0.065 61.786 62.100 -0.415 0.000 0.957 98 T CB 0.228 68.956 68.868 -0.235 0.000 1.047 98 T HN 0.224 nan 8.240 nan 0.000 0.511 99 H N -0.624 118.279 119.070 -0.279 0.000 3.047 99 H HA -0.124 5.477 4.556 1.741 0.000 0.263 99 H C 0.593 175.955 175.328 0.057 0.000 1.168 99 H CA 0.658 56.643 56.048 -0.105 0.000 1.152 99 H CB -2.278 27.411 29.762 -0.122 0.000 1.278 99 H HN 0.516 nan 8.280 nan 0.000 0.339 100 V N 1.908 121.840 119.914 0.029 0.000 2.999 100 V HA 0.035 5.197 4.120 1.736 0.000 0.307 100 V C 1.055 177.221 176.094 0.121 0.000 1.084 100 V CA 0.492 62.847 62.300 0.091 0.000 1.155 100 V CB 0.577 32.413 31.823 0.021 0.000 0.975 100 V HN 0.738 nan 8.190 nan 0.000 0.490 101 N N 2.979 121.726 118.700 0.078 0.000 2.740 101 N HA -0.180 5.601 4.740 1.736 0.000 0.248 101 N C -0.147 175.310 175.510 -0.089 0.000 1.062 101 N CA 1.147 54.092 53.050 -0.175 0.000 0.704 101 N CB -1.108 37.165 38.487 -0.357 0.000 0.968 101 N HN 0.876 nan 8.380 nan 0.000 0.547 102 D N 1.291 121.715 120.400 0.040 0.000 2.600 102 D HA 0.275 5.957 4.640 1.736 0.000 0.226 102 D C 0.292 176.469 176.300 -0.203 0.000 1.119 102 D CA -0.016 53.989 54.000 0.008 0.000 1.051 102 D CB -0.333 40.607 40.800 0.235 0.000 1.106 102 D HN 0.540 nan 8.370 nan 0.000 0.491 103 L N -0.644 120.373 121.223 -0.345 0.000 2.465 103 L HA 0.727 6.109 4.340 1.736 0.000 0.257 103 L C -1.232 175.537 176.870 -0.169 0.000 0.988 103 L CA -1.080 53.596 54.840 -0.274 0.000 0.827 103 L CB 2.288 44.110 42.059 -0.396 0.000 1.397 103 L HN 0.041 nan 8.230 nan 0.000 0.410 104 M N 2.970 122.583 119.600 0.021 0.000 2.414 104 M HA 0.557 6.079 4.480 1.736 0.000 0.287 104 M C -2.351 174.097 176.300 0.248 0.000 1.181 104 M CA -0.445 54.962 55.300 0.178 0.000 0.933 104 M CB 2.507 35.136 32.600 0.048 0.000 1.732 104 M HN 0.770 nan 8.290 nan 0.000 0.486 105 L N 4.004 125.442 121.223 0.359 0.000 2.309 105 L HA 0.736 6.118 4.340 1.736 0.000 0.282 105 L C -1.033 176.076 176.870 0.397 0.000 1.036 105 L CA -0.899 54.131 54.840 0.318 0.000 0.806 105 L CB 1.996 44.134 42.059 0.131 0.000 1.220 105 L HN 0.473 nan 8.230 nan 0.000 0.429 106 V N 3.132 123.235 119.914 0.315 0.000 2.409 106 V HA 0.290 5.452 4.120 1.736 0.000 0.291 106 V C -0.022 176.170 176.094 0.163 0.000 1.020 106 V CA -0.887 61.489 62.300 0.127 0.000 0.848 106 V CB 1.636 33.281 31.823 -0.296 0.000 0.990 106 V HN 0.606 nan 8.190 nan 0.000 0.430 107 K N 4.903 125.355 120.400 0.087 0.000 2.297 107 K HA 0.474 5.836 4.320 1.736 0.000 0.286 107 K C -0.639 175.820 176.600 -0.234 0.000 1.053 107 K CA -0.490 55.592 56.287 -0.342 0.000 0.940 107 K CB 0.595 32.907 32.500 -0.313 0.000 1.019 107 K HN 0.604 nan 8.250 nan 0.000 0.475 108 L N 5.056 126.102 121.223 -0.295 0.000 2.360 108 L HA 0.048 5.429 4.340 1.736 0.000 0.276 108 L C 1.104 177.882 176.870 -0.154 0.000 1.121 108 L CA -0.524 54.212 54.840 -0.172 0.000 0.845 108 L CB 0.637 42.605 42.059 -0.152 0.000 1.143 108 L HN 0.765 nan 8.230 nan 0.000 0.452 109 N N 0.694 119.341 118.700 -0.088 0.000 2.104 109 N HA -0.130 5.652 4.740 1.736 0.000 0.190 109 N C 0.532 176.000 175.510 -0.070 0.000 1.024 109 N CA 1.139 54.148 53.050 -0.067 0.000 0.853 109 N CB 0.095 38.560 38.487 -0.036 0.000 1.008 109 N HN 0.739 nan 8.380 nan 0.000 0.424 110 S N -0.763 114.898 115.700 -0.066 0.000 2.664 110 S HA 0.422 5.933 4.470 1.736 0.000 0.304 110 S C -0.462 174.096 174.600 -0.069 0.000 1.099 110 S CA -1.057 57.108 58.200 -0.058 0.000 1.003 110 S CB 1.654 64.829 63.200 -0.042 0.000 1.092 110 S HN 0.132 nan 8.310 nan 0.000 0.525 111 Q N 0.456 120.221 119.800 -0.058 0.000 2.432 111 Q HA 0.484 5.866 4.340 1.736 0.000 0.264 111 Q C -0.261 175.713 176.000 -0.044 0.000 1.035 111 Q CA -0.201 55.570 55.803 -0.055 0.000 0.908 111 Q CB 0.290 29.005 28.738 -0.039 0.000 1.280 111 Q HN 0.852 nan 8.270 nan 0.000 0.455 112 A N 2.362 125.160 122.820 -0.037 0.000 2.249 112 A HA 0.307 5.669 4.320 1.736 0.000 0.314 112 A C -0.508 177.069 177.584 -0.012 0.000 1.290 112 A CA -0.696 51.327 52.037 -0.023 0.000 0.893 112 A CB 0.388 19.381 19.000 -0.011 0.000 1.165 112 A HN 0.639 nan 8.150 nan 0.000 0.530 113 R N 2.957 123.448 120.500 -0.015 0.000 2.309 113 R HA 0.241 5.623 4.340 1.736 0.000 0.331 113 R C -0.388 175.910 176.300 -0.003 0.000 1.116 113 R CA -0.038 56.056 56.100 -0.010 0.000 0.970 113 R CB 0.057 30.348 30.300 -0.015 0.000 1.024 113 R HN 0.683 nan 8.270 nan 0.000 0.472 114 L N 1.811 123.038 121.223 0.007 0.000 2.479 114 L HA 0.124 5.506 4.340 1.736 0.000 0.270 114 L C 0.947 177.823 176.870 0.009 0.000 1.236 114 L CA 0.457 55.307 54.840 0.016 0.000 0.823 114 L CB 0.380 42.454 42.059 0.025 0.000 1.098 114 L HN 0.817 nan 8.230 nan 0.000 0.500 115 S N -1.781 113.927 115.700 0.012 0.000 2.682 115 S HA 0.084 5.596 4.470 1.736 0.000 0.280 115 S C 0.281 174.886 174.600 0.008 0.000 1.207 115 S CA -0.150 58.054 58.200 0.006 0.000 0.987 115 S CB 0.693 63.892 63.200 -0.002 0.000 1.263 115 S HN 0.579 nan 8.310 nan 0.000 0.494 116 S N 0.003 115.704 115.700 0.003 0.000 2.522 116 S HA 0.172 5.684 4.470 1.736 0.000 0.227 116 S C 1.097 175.692 174.600 -0.009 0.000 0.986 116 S CA 0.408 58.609 58.200 0.001 0.000 0.929 116 S CB -0.520 62.680 63.200 0.001 0.000 0.769 116 S HN 0.558 nan 8.310 nan 0.000 0.529 117 M N 1.225 120.818 119.600 -0.012 0.000 2.306 117 M HA 0.378 5.900 4.480 1.736 0.000 0.292 117 M C -0.739 175.544 176.300 -0.027 0.000 1.018 117 M CA 0.242 55.528 55.300 -0.024 0.000 1.007 117 M CB 1.214 33.805 32.600 -0.015 0.000 1.510 117 M HN 0.073 nan 8.290 nan 0.000 0.537 118 V N 1.219 121.128 119.914 -0.009 0.000 2.509 118 V HA 0.423 5.585 4.120 1.736 0.000 0.289 118 V C -0.535 175.585 176.094 0.044 0.000 1.026 118 V CA -0.746 61.561 62.300 0.011 0.000 0.872 118 V CB 2.220 34.048 31.823 0.007 0.000 1.017 118 V HN 0.202 nan 8.190 nan 0.000 0.436 119 K N 2.645 123.096 120.400 0.084 0.000 2.480 119 K HA 0.622 5.984 4.320 1.736 0.000 0.258 119 K C -0.846 175.892 176.600 0.230 0.000 0.990 119 K CA -1.143 55.229 56.287 0.141 0.000 0.857 119 K CB 3.050 35.641 32.500 0.151 0.000 1.384 119 K HN 0.457 nan 8.250 nan 0.000 0.446 120 K N 0.878 121.389 120.400 0.185 0.000 2.355 120 K HA 0.144 5.505 4.320 1.736 0.000 0.270 120 K C -0.154 176.553 176.600 0.178 0.000 1.003 120 K CA -0.366 56.020 56.287 0.167 0.000 0.957 120 K CB 1.048 33.609 32.500 0.102 0.000 0.939 120 K HN 0.204 nan 8.250 nan 0.000 0.482 121 V N 2.471 122.437 119.914 0.087 0.000 2.785 121 V HA 0.168 5.330 4.120 1.736 0.000 0.300 121 V C -0.087 175.905 176.094 -0.170 0.000 1.062 121 V CA -0.586 61.604 62.300 -0.183 0.000 1.029 121 V CB 1.323 33.011 31.823 -0.225 0.000 1.024 121 V HN 0.696 nan 8.190 nan 0.000 0.477 122 R N 5.657 125.992 120.500 -0.275 0.000 2.196 122 R HA 0.403 5.784 4.340 1.736 0.000 0.340 122 R C -0.685 175.525 176.300 -0.151 0.000 1.043 122 R CA -0.476 55.527 56.100 -0.162 0.000 0.883 122 R CB 0.277 30.488 30.300 -0.148 0.000 1.078 122 R HN 0.779 nan 8.270 nan 0.000 0.462 123 L N 6.644 127.816 121.223 -0.086 0.000 2.452 123 L HA 0.291 5.673 4.340 1.736 0.000 0.267 123 L C -1.541 175.298 176.870 -0.051 0.000 1.188 123 L CA -1.724 53.081 54.840 -0.057 0.000 0.821 123 L CB 0.697 42.743 42.059 -0.022 0.000 1.102 123 L HN 0.543 nan 8.230 nan 0.000 0.470 124 P HA 0.152 nan 4.420 nan 0.000 0.276 124 P C -1.005 176.285 177.300 -0.017 0.000 1.244 124 P CA -0.426 62.655 63.100 -0.032 0.000 0.801 124 P CB 1.514 33.200 31.700 -0.025 0.000 1.006 128 c N 1.963 120.551 118.600 -0.020 0.000 2.303 128 c HA 0.404 6.016 4.570 1.736 0.000 0.341 128 c C -0.000 174.076 174.090 -0.023 0.000 1.244 128 c CA -0.580 55.737 56.329 -0.020 0.000 1.765 128 c CB 0.140 42.637 42.510 -0.021 0.000 2.379 128 c HN 0.514 nan 8.230 nan 0.000 0.530 129 E N 4.786 124.969 120.200 -0.028 0.000 2.398 129 E HA 0.184 5.576 4.350 1.736 0.000 0.263 129 E C -1.668 174.915 176.600 -0.028 0.000 1.046 129 E CA -0.950 55.432 56.400 -0.031 0.000 0.908 129 E CB 0.277 29.952 29.700 -0.041 0.000 0.963 129 E HN 0.541 nan 8.360 nan 0.000 0.431 133 G N 0.267 109.053 108.800 -0.023 0.000 2.234 133 G HA2 -0.214 4.788 3.960 1.736 0.000 0.235 133 G HA3 -0.214 4.788 3.960 1.736 0.000 0.235 133 G C 0.392 175.277 174.900 -0.025 0.000 0.997 133 G CA 0.213 45.300 45.100 -0.021 0.000 0.623 133 G HN 0.797 nan 8.290 nan 0.000 0.514 134 T N 2.556 117.092 114.554 -0.030 0.000 2.928 134 T HA 0.456 5.848 4.350 1.736 0.000 0.305 134 T C 0.558 175.235 174.700 -0.038 0.000 1.035 134 T CA 1.057 63.137 62.100 -0.033 0.000 1.145 134 T CB 1.079 69.923 68.868 -0.039 0.000 0.963 134 T HN 0.260 nan 8.240 nan 0.000 0.545 135 T N 3.693 118.229 114.554 -0.031 0.000 2.806 135 T HA 0.462 5.854 4.350 1.736 0.000 0.290 135 T C 0.065 174.744 174.700 -0.035 0.000 0.966 135 T CA -0.557 61.526 62.100 -0.029 0.000 1.060 135 T CB 0.053 68.910 68.868 -0.017 0.000 0.927 135 T HN 0.712 nan 8.240 nan 0.000 0.485 136 c N 2.005 120.578 118.600 -0.044 0.000 3.044 136 c HA 0.781 6.393 4.570 1.736 0.000 0.315 136 c C 0.294 174.371 174.090 -0.021 0.000 1.320 136 c CA -0.918 55.382 56.329 -0.048 0.000 1.582 136 c CB 2.040 44.489 42.510 -0.102 0.000 2.039 136 c HN 0.793 nan 8.230 nan 0.000 0.466 137 T N 1.159 115.720 114.554 0.011 0.000 2.792 137 T HA 0.567 5.959 4.350 1.736 0.000 0.280 137 T C -0.745 174.008 174.700 0.087 0.000 0.990 137 T CA -0.248 61.892 62.100 0.065 0.000 0.960 137 T CB 1.461 70.411 68.868 0.137 0.000 0.939 137 T HN 0.641 nan 8.240 nan 0.000 0.439 138 V N 3.702 123.666 119.914 0.085 0.000 2.581 138 V HA 0.896 6.057 4.120 1.736 0.000 0.303 138 V C -0.637 175.510 176.094 0.089 0.000 1.041 138 V CA -0.357 62.018 62.300 0.125 0.000 0.907 138 V CB 1.808 33.742 31.823 0.185 0.000 0.994 138 V HN 1.077 nan 8.190 nan 0.000 0.442 139 S N 4.023 119.772 115.700 0.081 0.000 2.569 139 S HA 1.031 6.542 4.470 1.736 0.000 0.280 139 S C -0.360 174.182 174.600 -0.097 0.000 1.111 139 S CA -0.139 58.016 58.200 -0.075 0.000 0.887 139 S CB 1.811 64.884 63.200 -0.212 0.000 1.095 139 S HN 1.885 nan 8.310 nan 0.000 0.476 140 G N -0.156 108.503 108.800 -0.236 0.000 2.349 140 G HA2 0.439 5.441 3.960 1.736 0.000 0.294 140 G HA3 0.439 5.441 3.960 1.736 0.000 0.294 140 G C -1.386 173.378 174.900 -0.227 0.000 1.380 140 G CA -0.753 44.239 45.100 -0.180 0.000 0.811 140 G HN 0.640 nan 8.290 nan 0.000 0.519 141 W N 1.122 122.447 121.300 0.042 0.000 2.966 141 W HA 0.371 6.013 4.660 1.637 0.000 0.406 141 W C 1.106 177.718 176.519 0.156 0.000 1.027 141 W CA -0.186 57.192 57.345 0.055 0.000 1.930 141 W CB 0.882 30.341 29.460 -0.001 0.000 1.144 141 W HN 0.814 nan 8.180 nan 0.000 0.626 142 G N 0.803 109.794 108.800 0.317 0.000 2.683 142 G HA2 0.086 5.088 3.960 1.736 0.000 0.260 142 G HA3 0.086 5.088 3.960 1.736 0.000 0.260 142 G C 0.162 175.228 174.900 0.278 0.000 1.238 142 G CA -0.060 45.244 45.100 0.341 0.000 0.934 142 G HN -0.104 nan 8.290 nan 0.000 0.534 143 T N -1.729 112.903 114.554 0.129 0.000 2.940 143 T HA 0.248 5.640 4.350 1.736 0.000 0.309 143 T C 1.715 176.379 174.700 -0.061 0.000 1.056 143 T CA 0.773 62.770 62.100 -0.173 0.000 1.137 143 T CB 0.402 69.052 68.868 -0.363 0.000 0.976 143 T HN 0.751 nan 8.240 nan 0.000 0.547 144 T N 0.597 115.104 114.554 -0.079 0.000 3.069 144 T HA 0.279 5.670 4.350 1.736 0.000 0.252 144 T C 0.694 175.357 174.700 -0.062 0.000 1.053 144 T CA 0.159 62.233 62.100 -0.044 0.000 0.964 144 T CB -0.251 68.603 68.868 -0.023 0.000 1.005 144 T HN 0.771 nan 8.240 nan 0.000 0.532 145 T N -1.784 112.714 114.554 -0.093 0.000 2.883 145 T HA 0.739 6.131 4.350 1.736 0.000 0.296 145 T C -0.937 173.702 174.700 -0.102 0.000 1.117 145 T CA -0.835 61.211 62.100 -0.089 0.000 1.006 145 T CB 2.135 70.952 68.868 -0.086 0.000 1.191 145 T HN 0.076 nan 8.240 nan 0.000 0.508 146 S N 0.583 116.214 115.700 -0.114 0.000 2.556 146 S HA 0.524 6.036 4.470 1.736 0.000 0.280 146 S C -2.095 172.389 174.600 -0.194 0.000 1.141 146 S CA -0.945 57.151 58.200 -0.174 0.000 0.883 146 S CB 1.707 64.747 63.200 -0.265 0.000 1.103 146 S HN 0.743 nan 8.310 nan 0.000 0.453 147 P HA 0.053 nan 4.420 nan 0.000 0.219 147 P C -0.249 177.098 177.300 0.079 0.000 1.150 147 P CA 0.653 63.697 63.100 -0.093 0.000 0.814 147 P CB -0.283 31.430 31.700 0.023 0.000 0.787 148 D N 0.928 121.334 120.400 0.010 0.000 2.443 148 D HA 0.125 5.807 4.640 1.736 0.000 0.239 148 D C 0.317 176.590 176.300 -0.045 0.000 1.136 148 D CA 0.035 54.037 54.000 0.003 0.000 0.879 148 D CB 0.891 41.681 40.800 -0.016 0.000 1.195 148 D HN -0.029 nan 8.370 nan 0.000 0.443 149 V N -0.216 119.651 119.914 -0.079 0.000 2.472 149 V HA 0.733 5.894 4.120 1.736 0.000 0.290 149 V C -0.017 175.885 176.094 -0.321 0.000 1.037 149 V CA -0.500 61.650 62.300 -0.250 0.000 0.908 149 V CB 1.670 33.313 31.823 -0.300 0.000 0.985 149 V HN 0.462 nan 8.190 nan 0.000 0.454 150 T N 5.278 119.568 114.554 -0.440 0.000 2.949 150 T HA 0.604 5.996 4.350 1.736 0.000 0.300 150 T C -0.970 173.523 174.700 -0.345 0.000 0.988 150 T CA 0.018 61.947 62.100 -0.285 0.000 0.993 150 T CB 0.770 69.563 68.868 -0.124 0.000 0.984 150 T HN 0.473 nan 8.240 nan 0.000 0.442 151 F N 4.874 124.853 119.950 0.049 0.000 2.415 151 F HA 0.515 5.102 4.527 0.100 0.000 0.348 151 F C -1.499 174.342 175.800 0.067 0.000 1.119 151 F CA -2.239 55.799 58.000 0.063 0.000 1.069 151 F CB 0.971 40.003 39.000 0.054 0.000 1.124 151 F HN 0.306 nan 8.300 nan 0.000 0.472 152 P HA 0.240 nan 4.420 nan 0.000 0.282 152 P C 0.076 177.524 177.300 0.246 0.000 1.259 152 P CA -0.497 62.725 63.100 0.203 0.000 0.826 152 P CB 1.864 33.660 31.700 0.159 0.000 1.064 153 S N -0.376 115.431 115.700 0.178 0.000 2.439 153 S HA 0.022 5.534 4.470 1.736 0.000 0.224 153 S C 0.434 175.203 174.600 0.282 0.000 1.029 153 S CA 0.153 58.441 58.200 0.147 0.000 0.946 153 S CB -0.407 62.839 63.200 0.077 0.000 0.797 153 S HN 0.389 nan 8.310 nan 0.000 0.504 154 D N 1.817 122.368 120.400 0.251 0.000 2.210 154 D HA 0.403 6.084 4.640 1.736 0.000 0.249 154 D C -0.495 175.854 176.300 0.081 0.000 1.062 154 D CA -0.601 53.529 54.000 0.217 0.000 0.891 154 D CB 1.168 42.020 40.800 0.085 0.000 1.186 154 D HN 0.182 nan 8.370 nan 0.000 0.432 155 L N 2.637 123.755 121.223 -0.175 0.000 2.513 155 L HA 0.089 5.471 4.340 1.736 0.000 0.272 155 L C -0.465 176.136 176.870 -0.448 0.000 1.187 155 L CA 0.356 54.716 54.840 -0.800 0.000 0.895 155 L CB -0.029 41.471 42.059 -0.931 0.000 1.147 155 L HN 0.216 nan 8.230 nan 0.000 0.483 156 M N 4.575 123.937 119.600 -0.397 0.000 2.423 156 M HA 0.335 5.856 4.480 1.736 0.000 0.335 156 M C -0.492 175.664 176.300 -0.240 0.000 1.177 156 M CA -0.179 54.984 55.300 -0.228 0.000 1.038 156 M CB 1.157 33.686 32.600 -0.119 0.000 1.641 156 M HN 0.583 nan 8.290 nan 0.000 0.455 157 c N 1.418 119.918 118.600 -0.165 0.000 2.707 157 c HA 0.908 6.520 4.570 1.736 0.000 0.313 157 c C -0.422 173.642 174.090 -0.044 0.000 1.209 157 c CA -0.715 55.544 56.329 -0.117 0.000 1.635 157 c CB 2.384 44.826 42.510 -0.115 0.000 2.206 157 c HN 0.754 nan 8.230 nan 0.000 0.485 158 V N 2.402 122.312 119.914 -0.006 0.000 3.000 158 V HA 0.426 5.588 4.120 1.736 0.000 0.300 158 V C -1.776 174.332 176.094 0.023 0.000 1.251 158 V CA -0.345 61.960 62.300 0.008 0.000 0.972 158 V CB 2.389 34.218 31.823 0.010 0.000 1.065 158 V HN 0.941 nan 8.190 nan 0.000 0.431 159 D N 3.695 124.105 120.400 0.016 0.000 2.225 159 D HA 0.644 6.326 4.640 1.736 0.000 0.248 159 D C -0.172 176.131 176.300 0.005 0.000 1.096 159 D CA 0.298 54.306 54.000 0.012 0.000 0.863 159 D CB 1.879 42.685 40.800 0.010 0.000 1.156 159 D HN 0.709 nan 8.370 nan 0.000 0.450 160 V N -1.083 118.827 119.914 -0.008 0.000 3.160 160 V HA 0.657 5.819 4.120 1.736 0.000 0.310 160 V C -0.710 175.363 176.094 -0.035 0.000 1.181 160 V CA -1.059 61.233 62.300 -0.014 0.000 1.047 160 V CB 2.214 34.035 31.823 -0.003 0.000 1.068 160 V HN 0.251 nan 8.190 nan 0.000 0.441 161 K N 1.614 121.995 120.400 -0.032 0.000 2.270 161 K HA 0.668 6.030 4.320 1.736 0.000 0.255 161 K C -1.055 175.516 176.600 -0.048 0.000 0.936 161 K CA -0.715 55.548 56.287 -0.039 0.000 0.809 161 K CB 2.179 34.664 32.500 -0.025 0.000 1.131 161 K HN 0.637 nan 8.250 nan 0.000 0.427 162 L N 4.048 125.235 121.223 -0.060 0.000 2.490 162 L HA 0.198 5.580 4.340 1.736 0.000 0.274 162 L C 0.114 176.966 176.870 -0.031 0.000 1.201 162 L CA 0.128 54.932 54.840 -0.059 0.000 0.869 162 L CB -0.024 41.997 42.059 -0.063 0.000 1.123 162 L HN 0.436 nan 8.230 nan 0.000 0.484 163 I N 1.883 122.443 120.570 -0.017 0.000 2.412 163 I HA 0.182 5.393 4.170 1.736 0.000 0.296 163 I C 0.544 176.662 176.117 0.001 0.000 0.987 163 I CA -0.440 60.856 61.300 -0.007 0.000 1.180 163 I CB 2.045 40.045 38.000 -0.001 0.000 1.340 163 I HN 0.696 nan 8.210 nan 0.000 0.455 164 S N 6.617 122.317 115.700 -0.001 0.000 2.568 164 S HA 0.177 5.689 4.470 1.736 0.000 0.282 164 S C -1.535 173.075 174.600 0.016 0.000 1.338 164 S CA -0.875 57.328 58.200 0.005 0.000 1.045 164 S CB 0.629 63.830 63.200 0.001 0.000 0.873 164 S HN 0.498 nan 8.310 nan 0.000 0.516 165 P HA -0.149 nan 4.420 nan 0.000 0.218 165 P C 1.042 178.364 177.300 0.037 0.000 1.148 165 P CA 1.255 64.379 63.100 0.039 0.000 0.822 165 P CB 0.040 31.762 31.700 0.037 0.000 0.784 166 Q N 0.354 120.168 119.800 0.023 0.000 2.020 166 Q HA -0.151 5.230 4.340 1.736 0.000 0.202 166 Q C 2.043 178.051 176.000 0.013 0.000 0.982 166 Q CA 1.809 57.623 55.803 0.018 0.000 0.838 166 Q CB -1.133 27.612 28.738 0.010 0.000 0.899 166 Q HN 0.248 nan 8.270 nan 0.000 0.423 167 D N -0.519 119.884 120.400 0.005 0.000 2.104 167 D HA -0.155 5.527 4.640 1.736 0.000 0.194 167 D C 1.859 178.150 176.300 -0.015 0.000 0.994 167 D CA 0.994 54.989 54.000 -0.008 0.000 0.830 167 D CB -0.629 40.164 40.800 -0.013 0.000 0.959 167 D HN 0.270 nan 8.370 nan 0.000 0.452 168 c N 0.484 119.086 118.600 0.004 0.000 2.440 168 c HA -0.113 5.498 4.570 1.736 0.000 0.278 168 c C 2.724 176.833 174.090 0.033 0.000 1.295 168 c CA 1.367 57.701 56.329 0.008 0.000 1.738 168 c CB -1.137 41.416 42.510 0.073 0.000 1.987 168 c HN 0.345 nan 8.230 nan 0.000 0.492 169 T N 0.379 114.970 114.554 0.062 0.000 2.849 169 T HA -0.181 5.211 4.350 1.736 0.000 0.270 169 T C 1.719 176.447 174.700 0.047 0.000 1.066 169 T CA 1.364 63.514 62.100 0.083 0.000 1.130 169 T CB -0.249 68.660 68.868 0.068 0.000 0.864 169 T HN 0.651 nan 8.240 nan 0.000 0.481 170 K N 0.349 120.752 120.400 0.005 0.000 2.211 170 K HA 0.007 5.369 4.320 1.736 0.000 0.203 170 K C 2.089 178.660 176.600 -0.048 0.000 1.050 170 K CA 0.727 57.005 56.287 -0.014 0.000 0.945 170 K CB -0.023 32.462 32.500 -0.024 0.000 0.732 170 K HN 0.225 nan 8.250 nan 0.000 0.451 171 V N -0.443 119.401 119.914 -0.116 0.000 2.492 171 V HA -0.122 5.039 4.120 1.736 0.000 0.241 171 V C 1.400 177.367 176.094 -0.212 0.000 1.041 171 V CA 1.243 63.386 62.300 -0.261 0.000 1.057 171 V CB -0.275 31.227 31.823 -0.536 0.000 0.711 171 V HN 0.150 nan 8.190 nan 0.000 0.468 172 Y N 0.112 120.470 120.300 0.095 0.000 2.497 172 Y HA 0.261 5.853 4.550 1.735 0.000 0.265 172 Y C 1.461 177.436 175.900 0.124 0.000 1.111 172 Y CA -0.815 57.375 58.100 0.151 0.000 1.288 172 Y CB -0.461 38.152 38.460 0.256 0.000 1.082 172 Y HN 0.227 nan 8.280 nan 0.000 0.536 173 K N -0.025 120.502 120.400 0.213 0.000 1.699 173 K HA -0.332 5.030 4.320 1.736 0.000 0.127 173 K C 0.976 177.662 176.600 0.144 0.000 1.157 173 K CA 1.863 58.234 56.287 0.141 0.000 0.341 173 K CB -1.417 31.144 32.500 0.103 0.000 0.645 173 K HN 0.388 nan 8.250 nan 0.000 0.848 174 D N 1.812 122.274 120.400 0.103 0.000 2.309 174 D HA -0.149 5.533 4.640 1.736 0.000 0.212 174 D C 1.752 178.093 176.300 0.068 0.000 0.968 174 D CA 1.380 55.423 54.000 0.071 0.000 0.882 174 D CB -0.219 40.603 40.800 0.036 0.000 0.918 174 D HN 0.375 nan 8.370 nan 0.000 0.503 175 L N -0.191 121.098 121.223 0.110 0.000 2.291 175 L HA 0.040 5.422 4.340 1.736 0.000 0.214 175 L C 1.278 178.244 176.870 0.160 0.000 1.120 175 L CA 0.266 55.136 54.840 0.050 0.000 0.799 175 L CB -0.169 41.915 42.059 0.042 0.000 0.925 175 L HN -0.031 nan 8.230 nan 0.000 0.446 176 L N 0.896 122.275 121.223 0.259 0.000 2.313 176 L HA 0.167 5.549 4.340 1.736 0.000 0.282 176 L C 0.312 177.286 176.870 0.174 0.000 1.092 176 L CA -0.058 54.953 54.840 0.284 0.000 0.831 176 L CB 0.722 42.945 42.059 0.273 0.000 1.159 176 L HN 0.111 nan 8.230 nan 0.000 0.442 177 E N 2.047 122.351 120.200 0.174 0.000 2.390 177 E HA 0.235 5.627 4.350 1.736 0.000 0.249 177 E C -0.677 175.992 176.600 0.115 0.000 0.981 177 E CA -0.954 55.513 56.400 0.111 0.000 0.860 177 E CB 0.931 30.682 29.700 0.085 0.000 1.278 177 E HN 0.599 nan 8.360 nan 0.000 0.416 178 N N -1.205 117.544 118.700 0.082 0.000 2.395 178 N HA -0.047 5.734 4.740 1.736 0.000 0.246 178 N C -0.398 175.171 175.510 0.100 0.000 1.246 178 N CA 0.233 53.323 53.050 0.066 0.000 0.879 178 N CB 0.351 38.857 38.487 0.032 0.000 1.098 178 N HN 0.347 nan 8.380 nan 0.000 0.444 179 S N -0.701 115.039 115.700 0.067 0.000 3.587 179 S HA -0.201 5.311 4.470 1.736 0.000 0.337 179 S C -0.475 174.241 174.600 0.193 0.000 1.119 179 S CA 0.617 58.876 58.200 0.098 0.000 0.976 179 S CB -1.577 61.669 63.200 0.076 0.000 0.922 179 S HN 0.699 nan 8.310 nan 0.000 0.503 180 M N 1.246 120.942 119.600 0.160 0.000 2.044 180 M HA 0.438 5.960 4.480 1.736 0.000 0.333 180 M C -0.458 175.914 176.300 0.120 0.000 1.004 180 M CA -0.441 54.960 55.300 0.170 0.000 0.954 180 M CB 1.299 34.029 32.600 0.216 0.000 1.468 180 M HN 0.317 nan 8.290 nan 0.000 0.414 181 L N 4.467 125.763 121.223 0.122 0.000 2.275 181 L HA 0.506 5.888 4.340 1.736 0.000 0.288 181 L C -0.953 175.989 176.870 0.120 0.000 1.046 181 L CA 0.056 54.955 54.840 0.097 0.000 0.805 181 L CB 0.897 43.003 42.059 0.077 0.000 1.193 181 L HN 0.728 nan 8.230 nan 0.000 0.426 182 c N 4.209 122.858 118.600 0.081 0.000 2.370 182 c HA 0.953 6.564 4.570 1.736 0.000 0.354 182 c C 0.351 174.480 174.090 0.064 0.000 1.218 182 c CA -0.465 55.923 56.329 0.099 0.000 2.154 182 c CB 0.363 42.922 42.510 0.080 0.000 2.391 182 c HN 1.020 nan 8.230 nan 0.000 0.540 183 A N 1.547 124.434 122.820 0.111 0.000 2.547 183 A HA 0.992 6.354 4.320 1.736 0.000 0.297 183 A C -0.417 177.216 177.584 0.082 0.000 1.056 183 A CA 0.297 52.347 52.037 0.022 0.000 0.688 183 A CB 1.415 20.308 19.000 -0.177 0.000 1.282 183 A HN 1.808 nan 8.150 nan 0.000 0.400 184 G N -0.270 108.548 108.800 0.030 0.000 2.320 184 G HA2 0.500 5.501 3.960 1.736 0.000 0.296 184 G HA3 0.500 5.501 3.960 1.736 0.000 0.296 184 G C -0.707 174.198 174.900 0.008 0.000 1.306 184 G CA -0.014 45.106 45.100 0.034 0.000 0.836 184 G HN 0.628 nan 8.290 nan 0.000 0.517 185 I N -0.723 119.851 120.570 0.006 0.000 4.518 185 I HA 0.578 5.790 4.170 1.736 0.000 0.247 185 I C 1.055 177.168 176.117 -0.006 0.000 0.994 185 I CA 1.012 62.311 61.300 -0.002 0.000 2.009 185 I CB 0.086 38.086 38.000 -0.001 0.000 1.547 185 I HN 1.408 nan 8.210 nan 0.000 0.463 186 S N 0.274 115.968 115.700 -0.010 0.000 2.996 186 S HA -0.094 5.418 4.470 1.736 0.000 0.849 186 S C 0.267 174.863 174.600 -0.007 0.000 0.950 186 S CA -0.054 58.141 58.200 -0.008 0.000 1.370 186 S CB -0.516 62.681 63.200 -0.005 0.000 0.976 186 S HN 0.442 nan 8.310 nan 0.000 0.237 187 K N 1.587 121.981 120.400 -0.010 0.000 2.459 187 K HA 0.089 5.451 4.320 1.736 0.000 0.193 187 K C 0.263 176.860 176.600 -0.005 0.000 1.030 187 K CA 0.246 56.525 56.287 -0.013 0.000 1.026 187 K CB -0.057 32.430 32.500 -0.021 0.000 0.809 187 K HN 0.424 nan 8.250 nan 0.000 0.504 188 K N 2.427 122.828 120.400 0.001 0.000 2.367 188 K HA -0.032 5.329 4.320 1.736 0.000 0.275 188 K C -0.158 176.458 176.600 0.025 0.000 1.125 188 K CA 0.406 56.699 56.287 0.010 0.000 1.133 188 K CB 0.018 32.524 32.500 0.010 0.000 0.875 188 K HN 0.085 nan 8.250 nan 0.000 0.467 189 N N 0.219 118.936 118.700 0.029 0.000 3.308 189 N HA 0.405 6.187 4.740 1.736 0.000 0.276 189 N C -1.692 173.844 175.510 0.044 0.000 1.533 189 N CA -0.515 52.564 53.050 0.047 0.000 0.878 189 N CB 1.485 39.989 38.487 0.029 0.000 1.566 189 N HN 0.420 nan 8.380 nan 0.000 0.546 190 A N -0.086 122.758 122.820 0.039 0.000 2.248 190 A HA 0.824 6.185 4.320 1.736 0.000 0.316 190 A C -0.146 177.448 177.584 0.017 0.000 1.101 190 A CA -0.264 51.788 52.037 0.024 0.000 0.875 190 A CB 0.661 19.649 19.000 -0.020 0.000 1.207 190 A HN 0.715 nan 8.150 nan 0.000 0.504 191 C N -1.045 118.280 119.300 0.041 0.000 3.276 191 C HA 0.413 5.915 4.460 1.736 0.000 0.370 191 C C -1.030 174.026 174.990 0.110 0.000 1.624 191 C CA -1.039 58.022 59.018 0.071 0.000 1.179 191 C CB 0.533 28.305 27.740 0.054 0.000 1.909 191 C HN 0.919 nan 8.230 nan 0.000 0.434 192 N N 0.888 119.678 118.700 0.151 0.000 2.359 192 N HA 0.301 6.082 4.740 1.736 0.000 0.261 192 N C 0.949 176.599 175.510 0.233 0.000 1.267 192 N CA 1.794 54.950 53.050 0.177 0.000 0.864 192 N CB 0.426 39.033 38.487 0.199 0.000 1.063 192 N HN 1.404 nan 8.380 nan 0.000 0.474 193 G N 2.177 111.085 108.800 0.179 0.000 2.213 193 G HA2 -0.236 4.766 3.960 1.736 0.000 0.236 193 G HA3 -0.236 4.766 3.960 1.736 0.000 0.236 193 G C 0.529 175.524 174.900 0.158 0.000 0.991 193 G CA 0.028 45.236 45.100 0.179 0.000 0.629 193 G HN 0.553 nan 8.290 nan 0.000 0.517 194 D N 1.050 121.533 120.400 0.137 0.000 2.348 194 D HA 0.182 5.864 4.640 1.736 0.000 0.211 194 D C 1.414 177.765 176.300 0.085 0.000 0.998 194 D CA 0.738 54.806 54.000 0.114 0.000 0.873 194 D CB 0.076 40.927 40.800 0.085 0.000 0.925 194 D HN 0.381 nan 8.370 nan 0.000 0.524 195 S N -0.499 115.238 115.700 0.062 0.000 2.558 195 S HA 0.270 5.782 4.470 1.736 0.000 0.291 195 S C 1.601 176.203 174.600 0.002 0.000 1.306 195 S CA 0.793 59.007 58.200 0.023 0.000 1.056 195 S CB 0.919 64.098 63.200 -0.034 0.000 0.836 195 S HN 0.467 nan 8.310 nan 0.000 0.504 196 G N 2.041 110.847 108.800 0.009 0.000 2.267 196 G HA2 -0.213 4.789 3.960 1.736 0.000 0.257 196 G HA3 -0.213 4.789 3.960 1.736 0.000 0.257 196 G C 0.461 175.424 174.900 0.104 0.000 0.998 196 G CA 0.018 45.138 45.100 0.033 0.000 0.620 196 G HN 1.169 nan 8.290 nan 0.000 0.529 197 G N 1.230 110.105 108.800 0.126 0.000 2.594 197 G HA2 0.517 5.519 3.960 1.736 0.000 0.243 197 G HA3 0.517 5.519 3.960 1.736 0.000 0.243 197 G C -1.653 173.365 174.900 0.196 0.000 1.229 197 G CA 0.003 45.205 45.100 0.171 0.000 0.843 197 G HN 0.398 nan 8.290 nan 0.000 0.578 198 P HA 0.225 nan 4.420 nan 0.000 0.279 198 P C -0.933 176.475 177.300 0.179 0.000 1.239 198 P CA -0.488 62.729 63.100 0.196 0.000 0.789 198 P CB 1.833 33.678 31.700 0.243 0.000 0.933 199 L N 5.565 126.841 121.223 0.089 0.000 2.318 199 L HA 0.374 5.756 4.340 1.736 0.000 0.277 199 L C -0.638 176.191 176.870 -0.067 0.000 1.008 199 L CA -0.799 54.026 54.840 -0.025 0.000 0.846 199 L CB 1.123 43.023 42.059 -0.265 0.000 1.220 199 L HN 0.209 nan 8.230 nan 0.000 0.423 200 V N 1.775 121.665 119.914 -0.040 0.000 2.513 200 V HA 0.806 5.967 4.120 1.736 0.000 0.299 200 V C -0.486 175.568 176.094 -0.066 0.000 1.035 200 V CA -0.616 61.632 62.300 -0.087 0.000 0.889 200 V CB 1.237 32.986 31.823 -0.123 0.000 0.988 200 V HN 0.831 nan 8.190 nan 0.000 0.440 201 c N 4.330 122.881 118.600 -0.082 0.000 2.481 201 c HA 0.720 6.332 4.570 1.736 0.000 0.324 201 c C 0.486 174.542 174.090 -0.058 0.000 1.170 201 c CA -0.884 55.408 56.329 -0.061 0.000 1.361 201 c CB 0.910 43.380 42.510 -0.066 0.000 1.977 201 c HN 1.094 nan 8.230 nan 0.000 0.459 202 R N 2.007 122.484 120.500 -0.039 0.000 3.333 202 R HA -0.094 5.288 4.340 1.736 0.000 0.256 202 R C 0.780 177.052 176.300 -0.046 0.000 1.010 202 R CA 1.038 57.117 56.100 -0.034 0.000 0.680 202 R CB -1.804 28.476 30.300 -0.033 0.000 1.102 202 R HN 1.901 nan 8.270 nan 0.000 0.440 209 L N 2.556 123.651 121.223 -0.213 0.000 2.433 209 L HA 0.436 5.817 4.340 1.736 0.000 0.275 209 L C 1.054 177.872 176.870 -0.086 0.000 1.128 209 L CA 0.466 55.199 54.840 -0.177 0.000 0.875 209 L CB 0.415 42.371 42.059 -0.171 0.000 1.171 209 L HN 0.758 nan 8.230 nan 0.000 0.463 210 Q N 3.907 123.662 119.800 -0.074 0.000 2.378 210 Q HA 0.437 5.819 4.340 1.736 0.000 0.229 210 Q C 0.395 176.390 176.000 -0.008 0.000 0.882 210 Q CA 0.640 56.416 55.803 -0.045 0.000 0.936 210 Q CB 1.318 30.011 28.738 -0.075 0.000 1.092 210 Q HN 0.819 nan 8.270 nan 0.000 0.535 211 G N -0.094 108.705 108.800 -0.001 0.000 2.677 211 G HA2 0.609 5.610 3.960 1.736 0.000 0.291 211 G HA3 0.609 5.610 3.960 1.736 0.000 0.291 211 G C -1.742 173.266 174.900 0.180 0.000 1.435 211 G CA -0.614 44.541 45.100 0.092 0.000 0.826 211 G HN 0.002 nan 8.290 nan 0.000 0.491 212 L N 1.046 122.417 121.223 0.246 0.000 2.356 212 L HA 0.424 5.805 4.340 1.736 0.000 0.277 212 L C 0.238 177.239 176.870 0.217 0.000 0.996 212 L CA -1.194 53.771 54.840 0.208 0.000 0.822 212 L CB 2.128 44.254 42.059 0.112 0.000 1.256 212 L HN 0.290 nan 8.230 nan 0.000 0.413 213 V N 2.346 122.352 119.914 0.153 0.000 2.584 213 V HA -0.087 5.075 4.120 1.736 0.000 0.303 213 V C 0.927 176.973 176.094 -0.081 0.000 1.035 213 V CA 0.927 63.134 62.300 -0.156 0.000 1.172 213 V CB 0.968 32.747 31.823 -0.074 0.000 0.896 213 V HN 1.006 nan 8.190 nan 0.000 0.486 214 S N 5.225 120.823 115.700 -0.170 0.000 3.066 214 S HA 0.324 5.836 4.470 1.736 0.000 0.235 214 S C 0.033 174.714 174.600 0.135 0.000 0.995 214 S CA 0.073 58.324 58.200 0.086 0.000 0.835 214 S CB 0.486 63.778 63.200 0.152 0.000 0.814 214 S HN 0.879 nan 8.310 nan 0.000 0.594 215 W N -0.263 120.914 121.300 -0.203 0.000 2.923 215 W HA 0.656 6.354 4.660 1.730 0.000 0.373 215 W C -0.297 176.103 176.519 -0.199 0.000 1.205 215 W CA -0.477 56.734 57.345 -0.222 0.000 1.180 215 W CB 0.292 29.588 29.460 -0.274 0.000 1.477 215 W HN 0.482 nan 8.180 nan 0.000 0.581 216 G N 0.372 109.287 108.800 0.191 0.000 2.578 216 G HA2 0.544 5.546 3.960 1.736 0.000 0.302 216 G HA3 0.544 5.546 3.960 1.736 0.000 0.302 216 G C -1.154 173.909 174.900 0.271 0.000 1.243 216 G CA -0.039 45.089 45.100 0.047 0.000 0.843 216 G HN 0.794 nan 8.290 nan 0.000 0.486 217 T N -2.161 112.529 114.554 0.226 0.000 2.952 217 T HA 0.738 6.129 4.350 1.736 0.000 0.286 217 T C -1.224 173.610 174.700 0.223 0.000 1.024 217 T CA -0.598 61.653 62.100 0.253 0.000 1.029 217 T CB 2.143 71.170 68.868 0.265 0.000 1.094 217 T HN 0.682 nan 8.240 nan 0.000 0.515 218 F N 2.777 122.774 119.950 0.077 0.000 2.529 218 F HA 0.571 6.129 4.527 1.719 0.000 0.320 218 F C -1.911 173.913 175.800 0.041 0.000 1.118 218 F CA -1.946 56.083 58.000 0.047 0.000 0.915 218 F CB 1.538 40.558 39.000 0.033 0.000 1.161 218 F HN 0.568 nan 8.300 nan 0.000 0.445 219 P HA 0.153 nan 4.420 nan 0.000 0.335 219 P C 0.452 177.465 177.300 -0.478 0.000 1.416 219 P CA 0.680 63.080 63.100 -1.167 0.000 0.828 219 P CB -0.237 31.006 31.700 -0.763 0.000 1.966 220 G N -0.919 107.854 108.800 -0.045 0.000 2.380 220 G HA2 -0.284 4.718 3.960 1.736 0.000 0.298 220 G HA3 -0.284 4.718 3.960 1.736 0.000 0.298 220 G C 0.144 175.024 174.900 -0.033 0.000 0.989 220 G CA 0.513 45.593 45.100 -0.035 0.000 0.836 220 G HN 0.643 nan 8.290 nan 0.000 0.511 221 Q N 0.191 119.977 119.800 -0.024 0.000 2.296 221 Q HA 0.296 5.677 4.340 1.736 0.000 0.262 221 Q C -2.202 173.793 176.000 -0.008 0.000 0.981 221 Q CA -1.697 54.095 55.803 -0.018 0.000 0.905 221 Q CB 0.734 29.471 28.738 -0.001 0.000 1.186 221 Q HN 0.184 nan 8.270 nan 0.000 0.399 222 P HA -0.109 nan 4.420 nan 0.000 0.266 222 P C -0.664 176.624 177.300 -0.019 0.000 1.195 222 P CA 0.534 63.625 63.100 -0.015 0.000 0.768 222 P CB 0.380 32.070 31.700 -0.016 0.000 0.838 223 N N -0.881 117.805 118.700 -0.024 0.000 2.863 223 N HA -0.184 5.597 4.740 1.736 0.000 0.245 223 N C -0.737 174.731 175.510 -0.070 0.000 1.001 223 N CA 0.614 53.638 53.050 -0.044 0.000 0.901 223 N CB -1.361 37.098 38.487 -0.046 0.000 1.124 223 N HN 0.493 nan 8.380 nan 0.000 0.582 224 D N 0.705 121.086 120.400 -0.032 0.000 2.473 224 D HA 0.288 5.969 4.640 1.736 0.000 0.226 224 D C -2.359 173.975 176.300 0.056 0.000 1.089 224 D CA -1.466 52.530 54.000 -0.008 0.000 0.883 224 D CB 0.923 41.770 40.800 0.078 0.000 1.029 224 D HN 0.081 nan 8.370 nan 0.000 0.517 225 P HA 0.201 nan 4.420 nan 0.000 0.269 225 P C 0.369 177.740 177.300 0.118 0.000 1.215 225 P CA -0.436 62.719 63.100 0.091 0.000 0.780 225 P CB 0.840 32.580 31.700 0.068 0.000 0.898 226 G N 0.939 109.782 108.800 0.071 0.000 2.444 226 G HA2 0.459 5.461 3.960 1.736 0.000 0.268 226 G HA3 0.459 5.461 3.960 1.736 0.000 0.268 226 G C -0.870 173.923 174.900 -0.178 0.000 1.203 226 G CA -0.353 44.697 45.100 -0.084 0.000 0.835 226 G HN 0.351 nan 8.290 nan 0.000 0.543 227 V N 1.816 121.355 119.914 -0.624 0.000 2.459 227 V HA 0.466 5.627 4.120 1.736 0.000 0.295 227 V C -1.015 174.732 176.094 -0.577 0.000 1.029 227 V CA -0.712 61.189 62.300 -0.665 0.000 0.874 227 V CB 0.863 31.718 31.823 -1.613 0.000 0.985 227 V HN 0.617 nan 8.190 nan 0.000 0.438 228 Y N 0.713 120.906 120.300 -0.178 0.000 2.524 228 Y HA 0.513 6.105 4.550 1.737 0.000 0.344 228 Y C 0.771 176.686 175.900 0.026 0.000 1.012 228 Y CA -1.070 57.000 58.100 -0.050 0.000 1.068 228 Y CB 1.702 40.151 38.460 -0.019 0.000 1.249 228 Y HN 0.508 nan 8.280 nan 0.000 0.468 229 T N 2.323 117.004 114.554 0.211 0.000 2.799 229 T HA 0.035 5.427 4.350 1.736 0.000 0.296 229 T C -0.059 174.793 174.700 0.253 0.000 0.947 229 T CA -0.373 61.847 62.100 0.200 0.000 1.141 229 T CB 0.118 69.027 68.868 0.068 0.000 0.891 229 T HN 0.498 nan 8.240 nan 0.000 0.533 230 Q N 3.949 123.931 119.800 0.304 0.000 2.381 230 Q HA 0.153 5.535 4.340 1.736 0.000 0.243 230 Q C 0.968 177.155 176.000 0.312 0.000 1.154 230 Q CA -0.418 55.521 55.803 0.226 0.000 0.899 230 Q CB 0.181 29.000 28.738 0.135 0.000 1.396 230 Q HN 0.591 nan 8.270 nan 0.000 0.485 231 V N 3.331 123.397 119.914 0.253 0.000 2.469 231 V HA -0.351 4.810 4.120 1.736 0.000 0.251 231 V C 2.172 178.389 176.094 0.205 0.000 1.064 231 V CA 1.892 64.360 62.300 0.280 0.000 1.066 231 V CB -1.092 30.823 31.823 0.154 0.000 0.667 231 V HN 1.044 nan 8.190 nan 0.000 0.461 232 c N -0.400 118.255 118.600 0.093 0.000 2.430 232 c HA -0.033 5.579 4.570 1.736 0.000 0.288 232 c C 2.122 176.198 174.090 -0.023 0.000 1.448 232 c CA 0.126 56.473 56.329 0.031 0.000 1.784 232 c CB -1.134 41.376 42.510 0.000 0.000 1.776 232 c HN 0.421 nan 8.230 nan 0.000 0.547 233 K N -0.069 120.268 120.400 -0.106 0.000 2.374 233 K HA 0.222 5.584 4.320 1.736 0.000 0.196 233 K C 0.303 176.569 176.600 -0.557 0.000 1.023 233 K CA 0.481 56.536 56.287 -0.388 0.000 1.103 233 K CB -0.080 32.040 32.500 -0.633 0.000 0.848 233 K HN 0.649 nan 8.250 nan 0.000 0.528 234 F N 0.342 120.360 119.950 0.114 0.000 2.724 234 F HA 0.048 5.617 4.527 1.738 0.000 0.310 234 F C 1.862 177.803 175.800 0.234 0.000 1.107 234 F CA -0.105 58.022 58.000 0.212 0.000 1.218 234 F CB -0.034 39.101 39.000 0.225 0.000 1.042 234 F HN -0.107 nan 8.300 nan 0.000 0.540 235 T N -1.780 112.919 114.554 0.240 0.000 2.699 235 T HA -0.290 5.101 4.350 1.736 0.000 0.268 235 T C 2.082 176.856 174.700 0.122 0.000 1.036 235 T CA 1.714 63.905 62.100 0.152 0.000 1.147 235 T CB -0.209 68.702 68.868 0.072 0.000 0.862 235 T HN 0.286 nan 8.240 nan 0.000 0.446 236 K N -0.424 120.052 120.400 0.126 0.000 2.026 236 K HA -0.135 5.227 4.320 1.736 0.000 0.208 236 K C 2.187 178.848 176.600 0.102 0.000 1.048 236 K CA 1.445 57.783 56.287 0.085 0.000 0.929 236 K CB -0.432 32.117 32.500 0.081 0.000 0.713 236 K HN 0.585 nan 8.250 nan 0.000 0.439 237 W N 1.801 123.141 121.300 0.067 0.000 2.358 237 W HA -0.169 5.531 4.660 1.734 0.000 0.303 237 W C 1.557 178.070 176.519 -0.010 0.000 1.208 237 W CA 1.583 58.959 57.345 0.053 0.000 1.274 237 W CB -0.250 29.322 29.460 0.186 0.000 1.138 237 W HN 0.009 nan 8.180 nan 0.000 0.515 238 I N 0.826 121.410 120.570 0.023 0.000 2.163 238 I HA -0.392 4.819 4.170 1.736 0.000 0.243 238 I C 2.128 177.987 176.117 -0.430 0.000 1.085 238 I CA 2.110 63.243 61.300 -0.278 0.000 1.347 238 I CB -0.889 37.128 38.000 0.028 0.000 1.044 238 I HN 0.152 nan 8.210 nan 0.000 0.408 239 N N 0.547 119.096 118.700 -0.252 0.000 2.080 239 N HA -0.181 5.601 4.740 1.736 0.000 0.189 239 N C 1.399 176.715 175.510 -0.324 0.000 1.036 239 N CA 1.291 54.192 53.050 -0.248 0.000 0.846 239 N CB -0.089 38.319 38.487 -0.132 0.000 1.015 239 N HN 0.301 nan 8.380 nan 0.000 0.423 240 D N 0.396 120.612 120.400 -0.308 0.000 2.149 240 D HA -0.110 5.572 4.640 1.736 0.000 0.198 240 D C 1.831 177.852 176.300 -0.465 0.000 0.990 240 D CA 1.235 55.045 54.000 -0.316 0.000 0.839 240 D CB -0.566 40.095 40.800 -0.232 0.000 0.948 240 D HN 0.255 nan 8.370 nan 0.000 0.460 241 T N 0.761 114.896 114.554 -0.698 0.000 2.821 241 T HA -0.055 5.336 4.350 1.736 0.000 0.267 241 T C 2.105 176.331 174.700 -0.791 0.000 1.046 241 T CA 0.800 62.419 62.100 -0.803 0.000 1.139 241 T CB -0.060 68.071 68.868 -1.228 0.000 0.871 241 T HN 0.168 nan 8.240 nan 0.000 0.454 242 M N 0.658 119.735 119.600 -0.871 0.000 2.254 242 M HA 0.039 5.561 4.480 1.736 0.000 0.265 242 M C 2.301 178.400 176.300 -0.335 0.000 1.066 242 M CA 1.085 55.829 55.300 -0.926 0.000 1.123 242 M CB -0.238 31.781 32.600 -0.967 0.000 1.388 242 M HN 0.043 nan 8.290 nan 0.000 0.425 243 K N 1.169 121.378 120.400 -0.318 0.000 2.217 243 K HA -0.091 5.270 4.320 1.736 0.000 0.202 243 K C 1.779 178.257 176.600 -0.202 0.000 1.051 243 K CA 1.402 57.574 56.287 -0.193 0.000 0.952 243 K CB -0.051 32.338 32.500 -0.184 0.000 0.736 243 K HN 0.161 nan 8.250 nan 0.000 0.453 244 K N -0.961 119.234 120.400 -0.342 0.000 2.284 244 K HA -0.013 5.348 4.320 1.736 0.000 0.198 244 K C 0.079 176.398 176.600 -0.470 0.000 1.048 244 K CA 0.425 56.450 56.287 -0.436 0.000 0.987 244 K CB 0.220 32.348 32.500 -0.621 0.000 0.800 244 K HN 0.237 nan 8.250 nan 0.000 0.486 245 H N 1.350 120.337 119.070 -0.140 0.000 2.452 245 H HA 0.285 5.883 4.556 1.737 0.000 0.240 245 H C -0.447 174.964 175.328 0.138 0.000 1.498 245 H CA -0.153 55.864 56.048 -0.052 0.000 1.142 245 H CB 0.172 29.764 29.762 -0.283 0.000 1.599 245 H HN 0.116 nan 8.280 nan 0.000 0.527 246 R N 0.000 120.591 120.500 0.151 0.000 2.786 246 R HA 0.000 5.382 4.340 1.736 0.000 0.208 246 R CA 0.000 56.175 56.100 0.125 0.000 0.921 246 R CB 0.000 30.364 30.300 0.106 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535