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 3mlp_1_A DATA FIRST_RESID 36 DATA SEQUENCE VLDANTAAQS GVGLARAHFE KQPPSNLRKS NFFHFVLALY DRQGQPVEIE DATA SEQUENCE RTAFVGFVEK EKEANSEKTN NGIHYRLQLL YSNGIRTEQD FYVRLIDSMT DATA SEQUENCE KQAIVYEGQD KNPEMCRVLL THEIMCSRCC DKKSCGNRNE TPSDPVIIDR DATA SEQUENCE FFLKFFLKCN QNCLKNAGNP RDMRRFQVVV STTVNVDGHV LAVSDNMFVH DATA SEQUENCE NNSKHGRRAR RLDPSEAATP CIKAISPSEG WTTGGATVII IGDNFFDGLQ DATA SEQUENCE VIFGTMLVWS ELITPHAIRV QTPPRHIPGV VEVTLSYKSK QFCKGTPGRF DATA SEQUENCE IYTXXXEPTI DYGFQRLQKV XXXXXXXXXX XPKEVILKRA ADLVEALYGM DATA SEQUENCE P 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.104 176.094 0.017 0.000 1.182 36 V CA 0.000 62.309 62.300 0.016 0.000 1.235 36 V CB 0.000 31.829 31.823 0.010 0.000 1.184 37 L N 3.435 124.672 121.223 0.024 0.000 2.751 37 L HA 0.821 5.172 4.340 0.018 0.000 0.241 37 L C 0.014 176.902 176.870 0.031 0.000 1.146 37 L CA -0.242 54.611 54.840 0.020 0.000 0.879 37 L CB 0.806 42.871 42.059 0.011 0.000 1.687 37 L HN 0.856 nan 8.230 nan 0.000 0.527 38 D N -0.931 119.487 120.400 0.030 0.000 2.619 38 D HA 0.422 5.073 4.640 0.018 0.000 0.241 38 D C 0.370 176.698 176.300 0.046 0.000 1.087 38 D CA -0.297 53.728 54.000 0.043 0.000 0.851 38 D CB 1.612 42.435 40.800 0.039 0.000 1.474 38 D HN 0.526 nan 8.370 nan 0.000 0.478 39 A N 2.715 125.576 122.820 0.070 0.000 1.870 39 A HA -0.362 3.969 4.320 0.018 0.000 0.219 39 A C 1.822 179.437 177.584 0.052 0.000 1.224 39 A CA 2.365 54.448 52.037 0.078 0.000 0.650 39 A CB -1.163 17.905 19.000 0.114 0.000 0.836 39 A HN 0.698 nan 8.150 nan 0.000 0.454 40 N N -0.795 117.937 118.700 0.053 0.000 2.430 40 N HA -0.101 4.650 4.740 0.018 0.000 0.186 40 N C 1.431 176.954 175.510 0.021 0.000 1.032 40 N CA 1.973 55.046 53.050 0.038 0.000 0.893 40 N CB -0.334 38.177 38.487 0.039 0.000 0.957 40 N HN 0.558 nan 8.380 nan 0.000 0.442 41 T N -1.481 113.083 114.554 0.018 0.000 2.983 41 T HA 0.243 4.604 4.350 0.018 0.000 0.250 41 T C 1.829 176.523 174.700 -0.009 0.000 1.037 41 T CA 0.672 62.775 62.100 0.006 0.000 1.142 41 T CB -0.314 68.559 68.868 0.008 0.000 0.876 41 T HN 0.276 nan 8.240 nan 0.000 0.455 42 A N 1.593 124.403 122.820 -0.017 0.000 1.968 42 A HA 0.353 4.684 4.320 0.018 0.000 0.217 42 A C 2.565 180.111 177.584 -0.063 0.000 1.169 42 A CA 1.445 53.450 52.037 -0.053 0.000 0.638 42 A CB -0.932 18.017 19.000 -0.085 0.000 0.812 42 A HN 0.475 nan 8.150 nan 0.000 0.446 43 A N -0.536 122.264 122.820 -0.033 0.000 1.972 43 A HA -0.216 4.115 4.320 0.018 0.000 0.219 43 A C 2.027 179.599 177.584 -0.020 0.000 1.169 43 A CA 1.665 53.688 52.037 -0.022 0.000 0.635 43 A CB -0.507 18.498 19.000 0.009 0.000 0.810 43 A HN 0.627 nan 8.150 nan 0.000 0.446 44 Q N 0.170 119.961 119.800 -0.015 0.000 2.226 44 Q HA -0.100 4.251 4.340 0.018 0.000 0.204 44 Q C 1.417 177.405 176.000 -0.019 0.000 0.975 44 Q CA 1.489 57.285 55.803 -0.013 0.000 0.866 44 Q CB -0.112 28.622 28.738 -0.008 0.000 0.915 44 Q HN 0.780 nan 8.270 nan 0.000 0.440 45 S N -1.662 114.020 115.700 -0.031 0.000 2.537 45 S HA 0.426 4.907 4.470 0.018 0.000 0.246 45 S C 0.859 175.430 174.600 -0.048 0.000 1.036 45 S CA -0.108 58.071 58.200 -0.035 0.000 1.041 45 S CB 0.736 63.914 63.200 -0.037 0.000 0.799 45 S HN 0.415 nan 8.310 nan 0.000 0.456 46 G N 0.390 109.163 108.800 -0.045 0.000 2.176 46 G HA2 -0.216 3.755 3.960 0.018 0.000 0.252 46 G HA3 -0.216 3.755 3.960 0.018 0.000 0.252 46 G C -0.146 174.709 174.900 -0.075 0.000 1.024 46 G CA 0.077 45.151 45.100 -0.042 0.000 0.755 46 G HN 0.792 nan 8.290 nan 0.000 0.507 47 V N 0.264 120.097 119.914 -0.134 0.000 2.349 47 V HA 0.861 4.992 4.120 0.018 0.000 0.284 47 V C 0.645 176.586 176.094 -0.256 0.000 1.014 47 V CA 0.305 62.428 62.300 -0.295 0.000 0.826 47 V CB 1.239 32.779 31.823 -0.472 0.000 1.009 47 V HN 1.271 nan 8.190 nan 0.000 0.431 48 G N 3.707 112.452 108.800 -0.092 0.000 2.576 48 G HA2 0.533 4.504 3.960 0.018 0.000 0.290 48 G HA3 0.533 4.504 3.960 0.018 0.000 0.290 48 G C -1.464 173.613 174.900 0.294 0.000 1.442 48 G CA -0.956 44.221 45.100 0.129 0.000 0.792 48 G HN 0.517 nan 8.290 nan 0.000 0.491 49 L N 1.298 122.713 121.223 0.320 0.000 2.410 49 L HA 0.371 4.722 4.340 0.018 0.000 0.273 49 L C 1.672 178.689 176.870 0.245 0.000 1.144 49 L CA -0.145 54.870 54.840 0.292 0.000 0.863 49 L CB 1.334 43.557 42.059 0.273 0.000 1.140 49 L HN 0.784 nan 8.230 nan 0.000 0.463 50 A N 4.639 127.603 122.820 0.239 0.000 1.903 50 A HA 0.096 4.427 4.320 0.018 0.000 0.213 50 A C 1.026 178.757 177.584 0.245 0.000 1.185 50 A CA 0.832 52.998 52.037 0.216 0.000 0.628 50 A CB 0.229 19.338 19.000 0.183 0.000 0.830 50 A HN 0.729 nan 8.150 nan 0.000 0.446 51 R N -1.812 118.836 120.500 0.246 0.000 2.664 51 R HA 0.550 4.901 4.340 0.018 0.000 0.260 51 R C -1.972 174.500 176.300 0.287 0.000 1.062 51 R CA 0.285 56.523 56.100 0.230 0.000 0.902 51 R CB 0.824 31.236 30.300 0.187 0.000 1.258 51 R HN 0.455 nan 8.270 nan 0.000 0.465 52 A N 1.540 124.512 122.820 0.254 0.000 2.437 52 A HA 0.737 5.068 4.320 0.018 0.000 0.292 52 A C -1.653 176.104 177.584 0.289 0.000 1.173 52 A CA -0.535 51.674 52.037 0.287 0.000 0.785 52 A CB 1.571 20.692 19.000 0.201 0.000 1.351 52 A HN 0.844 nan 8.150 nan 0.000 0.431 53 H N -1.038 118.130 119.070 0.163 0.000 2.865 53 H HA 0.590 5.155 4.556 0.015 0.000 0.362 53 H C -1.998 173.397 175.328 0.111 0.000 1.114 53 H CA -0.657 55.497 56.048 0.177 0.000 1.208 53 H CB 0.939 30.839 29.762 0.231 0.000 1.727 53 H HN 0.409 nan 8.280 nan 0.000 0.534 54 F N 4.452 124.137 119.950 -0.442 0.000 2.464 54 F HA 0.129 4.666 4.527 0.016 0.000 0.353 54 F C 1.481 177.077 175.800 -0.339 0.000 1.191 54 F CA -0.184 57.679 58.000 -0.228 0.000 1.147 54 F CB 0.731 39.652 39.000 -0.133 0.000 1.294 54 F HN 0.653 nan 8.300 nan 0.000 0.583 55 E N 2.089 122.365 120.200 0.126 0.000 2.017 55 E HA -0.149 4.212 4.350 0.018 0.000 0.193 55 E C 0.743 177.448 176.600 0.175 0.000 0.997 55 E CA 1.142 57.678 56.400 0.226 0.000 0.804 55 E CB 0.108 29.945 29.700 0.229 0.000 0.757 55 E HN 0.395 nan 8.360 nan 0.000 0.448 56 K N 1.822 122.349 120.400 0.213 0.000 2.316 56 K HA 0.089 4.421 4.320 0.018 0.000 0.267 56 K C -0.276 176.517 176.600 0.321 0.000 1.025 56 K CA -0.341 56.078 56.287 0.219 0.000 0.896 56 K CB 0.814 33.435 32.500 0.201 0.000 1.124 56 K HN -0.060 nan 8.250 nan 0.000 0.451 57 Q N 3.634 123.559 119.800 0.209 0.000 2.421 57 Q HA 0.148 4.499 4.340 0.018 0.000 0.255 57 Q C -2.053 174.039 176.000 0.152 0.000 1.013 57 Q CA -1.337 54.538 55.803 0.121 0.000 0.895 57 Q CB 0.474 29.197 28.738 -0.024 0.000 1.271 57 Q HN 0.530 nan 8.270 nan 0.000 0.460 58 P HA 0.219 nan 4.420 nan 0.000 0.274 58 P C -2.513 174.792 177.300 0.009 0.000 1.256 58 P CA -1.444 61.742 63.100 0.142 0.000 0.795 58 P CB -0.619 31.160 31.700 0.132 0.000 1.038 59 P HA -0.010 nan 4.420 nan 0.000 0.266 59 P C 1.063 178.335 177.300 -0.047 0.000 1.195 59 P CA 0.299 63.385 63.100 -0.022 0.000 0.768 59 P CB 0.058 31.747 31.700 -0.018 0.000 0.838 60 S N 1.255 116.946 115.700 -0.015 0.000 2.489 60 S HA -0.036 4.445 4.470 0.018 0.000 0.228 60 S C 0.519 175.134 174.600 0.024 0.000 0.995 60 S CA 0.359 58.553 58.200 -0.010 0.000 0.934 60 S CB -0.884 62.320 63.200 0.008 0.000 0.771 60 S HN 0.691 nan 8.310 nan 0.000 0.522 61 N N -0.411 118.306 118.700 0.028 0.000 2.396 61 N HA 0.670 5.421 4.740 0.018 0.000 0.275 61 N C -1.638 173.851 175.510 -0.035 0.000 1.218 61 N CA -1.059 52.006 53.050 0.025 0.000 0.812 61 N CB 1.567 40.100 38.487 0.076 0.000 1.592 61 N HN 0.161 nan 8.380 nan 0.000 0.480 62 L N -0.489 120.635 121.223 -0.165 0.000 2.588 62 L HA 0.484 4.835 4.340 0.018 0.000 0.263 62 L C -1.066 175.385 176.870 -0.698 0.000 0.935 62 L CA -0.479 54.194 54.840 -0.277 0.000 0.891 62 L CB 2.010 43.926 42.059 -0.239 0.000 1.318 62 L HN 0.802 nan 8.230 nan 0.000 0.409 63 R N 3.204 123.387 120.500 -0.528 0.000 2.389 63 R HA 0.199 4.550 4.340 0.018 0.000 0.295 63 R C 0.963 177.065 176.300 -0.331 0.000 1.075 63 R CA -0.033 55.716 56.100 -0.586 0.000 1.005 63 R CB 1.104 31.268 30.300 -0.226 0.000 0.987 63 R HN 0.848 nan 8.270 nan 0.000 0.452 64 K N 1.656 121.862 120.400 -0.324 0.000 2.113 64 K HA -0.171 4.160 4.320 0.018 0.000 0.208 64 K C 1.543 178.071 176.600 -0.120 0.000 1.047 64 K CA 2.207 58.382 56.287 -0.186 0.000 0.928 64 K CB 0.067 32.484 32.500 -0.139 0.000 0.716 64 K HN 0.714 nan 8.250 nan 0.000 0.446 65 S N -0.052 115.588 115.700 -0.100 0.000 2.461 65 S HA 0.002 4.483 4.470 0.018 0.000 0.228 65 S C 0.464 175.013 174.600 -0.085 0.000 1.005 65 S CA -0.036 58.122 58.200 -0.070 0.000 0.942 65 S CB -0.218 62.967 63.200 -0.025 0.000 0.776 65 S HN 0.180 nan 8.310 nan 0.000 0.514 66 N N 1.007 119.671 118.700 -0.060 0.000 2.495 66 N HA 0.501 5.252 4.740 0.018 0.000 0.280 66 N C -0.847 174.663 175.510 -0.001 0.000 1.168 66 N CA -0.628 52.437 53.050 0.026 0.000 0.978 66 N CB 0.286 38.820 38.487 0.078 0.000 1.191 66 N HN 0.181 nan 8.380 nan 0.000 0.497 67 F N 0.803 120.846 119.950 0.154 0.000 2.382 67 F HA 0.367 4.904 4.527 0.017 0.000 0.331 67 F C 0.603 176.559 175.800 0.260 0.000 1.121 67 F CA -0.464 57.649 58.000 0.188 0.000 1.183 67 F CB 0.444 39.542 39.000 0.163 0.000 1.207 67 F HN 0.358 nan 8.300 nan 0.000 0.555 68 F N 0.207 120.344 119.950 0.313 0.000 2.611 68 F HA 0.656 5.193 4.527 0.016 0.000 0.324 68 F C -0.969 174.943 175.800 0.186 0.000 1.061 68 F CA -1.102 56.985 58.000 0.146 0.000 0.954 68 F CB 1.319 40.368 39.000 0.081 0.000 1.301 68 F HN 0.514 nan 8.300 nan 0.000 0.482 69 H N 0.170 119.336 119.070 0.160 0.000 2.865 69 H HA 0.717 5.282 4.556 0.015 0.000 0.372 69 H C -1.790 173.676 175.328 0.230 0.000 1.173 69 H CA -1.057 54.896 56.048 -0.160 0.000 1.147 69 H CB 2.190 31.601 29.762 -0.585 0.000 1.805 69 H HN 0.832 nan 8.280 nan 0.000 0.553 70 F N -0.731 119.370 119.950 0.251 0.000 2.664 70 F HA 0.728 5.264 4.527 0.015 0.000 0.329 70 F C -1.522 174.432 175.800 0.256 0.000 1.090 70 F CA -1.323 56.870 58.000 0.322 0.000 0.978 70 F CB 1.237 40.538 39.000 0.500 0.000 1.378 70 F HN 0.292 nan 8.300 nan 0.000 0.495 71 V N 2.402 122.583 119.914 0.446 0.000 2.569 71 V HA 0.452 4.583 4.120 0.018 0.000 0.301 71 V C -0.614 175.645 176.094 0.276 0.000 1.044 71 V CA -0.635 61.810 62.300 0.242 0.000 0.874 71 V CB 1.500 33.404 31.823 0.135 0.000 1.002 71 V HN 0.731 nan 8.190 nan 0.000 0.424 72 L N 3.592 124.968 121.223 0.255 0.000 2.334 72 L HA 0.951 5.302 4.340 0.018 0.000 0.272 72 L C 0.293 177.295 176.870 0.221 0.000 1.020 72 L CA -0.549 54.396 54.840 0.175 0.000 0.812 72 L CB 1.946 44.121 42.059 0.194 0.000 1.264 72 L HN 0.761 nan 8.230 nan 0.000 0.439 73 A N 3.254 126.207 122.820 0.221 0.000 2.365 73 A HA 0.879 5.210 4.320 0.018 0.000 0.318 73 A C -1.057 176.520 177.584 -0.013 0.000 1.091 73 A CA -0.497 51.581 52.037 0.068 0.000 0.763 73 A CB 1.296 20.425 19.000 0.214 0.000 1.248 73 A HN 0.606 nan 8.150 nan 0.000 0.442 74 L N 1.227 122.253 121.223 -0.329 0.000 2.362 74 L HA 0.688 5.039 4.340 0.018 0.000 0.271 74 L C -1.394 175.162 176.870 -0.523 0.000 1.002 74 L CA -0.566 54.148 54.840 -0.209 0.000 0.818 74 L CB 1.816 43.801 42.059 -0.124 0.000 1.298 74 L HN 0.749 nan 8.230 nan 0.000 0.420 75 Y N -0.267 120.062 120.300 0.048 0.000 2.504 75 Y HA 0.368 4.928 4.550 0.017 0.000 0.344 75 Y C -0.418 175.544 175.900 0.103 0.000 1.023 75 Y CA -1.268 56.861 58.100 0.049 0.000 1.020 75 Y CB 1.827 40.314 38.460 0.044 0.000 1.282 75 Y HN 0.624 nan 8.280 nan 0.000 0.454 76 D N 0.224 120.786 120.400 0.271 0.000 2.529 76 D HA 0.284 4.935 4.640 0.018 0.000 0.273 76 D C 0.561 176.990 176.300 0.216 0.000 1.197 76 D CA -0.797 53.377 54.000 0.290 0.000 1.070 76 D CB 0.691 41.741 40.800 0.417 0.000 1.134 76 D HN 0.519 nan 8.370 nan 0.000 0.590 77 R N -1.317 119.287 120.500 0.174 0.000 2.341 77 R HA -0.100 4.251 4.340 0.018 0.000 0.213 77 R C 0.564 176.918 176.300 0.090 0.000 1.082 77 R CA 1.056 57.223 56.100 0.112 0.000 1.017 77 R CB -0.169 30.175 30.300 0.074 0.000 0.860 77 R HN 0.413 nan 8.270 nan 0.000 0.473 78 Q N -1.241 118.623 119.800 0.106 0.000 2.165 78 Q HA 0.224 4.575 4.340 0.018 0.000 0.245 78 Q C 0.556 176.613 176.000 0.094 0.000 0.841 78 Q CA 0.351 56.204 55.803 0.083 0.000 1.078 78 Q CB 1.569 30.350 28.738 0.071 0.000 1.169 78 Q HN 0.357 nan 8.270 nan 0.000 0.475 79 G N 0.106 108.979 108.800 0.123 0.000 2.186 79 G HA2 -0.308 3.663 3.960 0.018 0.000 0.266 79 G HA3 -0.308 3.663 3.960 0.018 0.000 0.266 79 G C 0.139 175.166 174.900 0.211 0.000 0.982 79 G CA 0.105 45.283 45.100 0.130 0.000 0.670 79 G HN 0.283 nan 8.290 nan 0.000 0.533 80 Q N 0.442 120.356 119.800 0.191 0.000 2.293 80 Q HA 0.302 4.653 4.340 0.018 0.000 0.251 80 Q C -2.137 173.932 176.000 0.115 0.000 0.930 80 Q CA -1.675 54.215 55.803 0.146 0.000 0.893 80 Q CB 0.979 29.778 28.738 0.102 0.000 1.215 80 Q HN 0.171 nan 8.270 nan 0.000 0.425 81 P HA -0.078 nan 4.420 nan 0.000 0.266 81 P C -0.808 176.399 177.300 -0.156 0.000 1.186 81 P CA 0.332 63.188 63.100 -0.407 0.000 0.767 81 P CB 0.433 31.689 31.700 -0.740 0.000 0.820 82 V N 2.576 122.379 119.914 -0.184 0.000 2.444 82 V HA 0.256 4.387 4.120 0.018 0.000 0.294 82 V C 0.362 176.376 176.094 -0.134 0.000 1.022 82 V CA -0.700 61.471 62.300 -0.215 0.000 0.850 82 V CB 1.223 32.771 31.823 -0.458 0.000 0.992 82 V HN 0.509 nan 8.190 nan 0.000 0.426 83 E N 4.660 124.733 120.200 -0.212 0.000 2.366 83 E HA 0.512 4.873 4.350 0.018 0.000 0.266 83 E C -1.108 175.251 176.600 -0.402 0.000 1.051 83 E CA -0.432 55.645 56.400 -0.538 0.000 0.884 83 E CB 1.025 30.364 29.700 -0.602 0.000 1.006 83 E HN 0.644 nan 8.360 nan 0.000 0.417 84 I N 3.567 123.887 120.570 -0.415 0.000 2.465 84 I HA 0.178 4.359 4.170 0.018 0.000 0.291 84 I C 0.306 176.261 176.117 -0.271 0.000 1.014 84 I CA -0.396 60.720 61.300 -0.306 0.000 1.093 84 I CB 1.876 39.697 38.000 -0.298 0.000 1.267 84 I HN 0.701 nan 8.210 nan 0.000 0.431 85 E N 4.204 124.281 120.200 -0.204 0.000 2.288 85 E HA 0.259 4.620 4.350 0.018 0.000 0.200 85 E C 0.146 176.662 176.600 -0.139 0.000 0.880 85 E CA -0.037 56.263 56.400 -0.167 0.000 0.971 85 E CB 0.664 30.284 29.700 -0.132 0.000 0.954 85 E HN 0.466 nan 8.360 nan 0.000 0.489 86 R N 1.002 121.426 120.500 -0.126 0.000 2.740 86 R HA 0.451 4.802 4.340 0.018 0.000 0.282 86 R C -0.924 175.305 176.300 -0.119 0.000 0.969 86 R CA -0.327 55.709 56.100 -0.107 0.000 0.918 86 R CB 2.114 32.367 30.300 -0.077 0.000 1.175 86 R HN 0.046 nan 8.270 nan 0.000 0.464 87 T N -1.091 113.396 114.554 -0.112 0.000 2.912 87 T HA 0.828 5.189 4.350 0.018 0.000 0.299 87 T C -1.227 173.448 174.700 -0.042 0.000 1.052 87 T CA -0.794 61.240 62.100 -0.111 0.000 0.996 87 T CB 2.049 70.800 68.868 -0.194 0.000 1.070 87 T HN 0.659 nan 8.240 nan 0.000 0.465 88 A N 2.724 125.557 122.820 0.022 0.000 2.513 88 A HA 0.621 4.952 4.320 0.018 0.000 0.296 88 A C -1.062 176.613 177.584 0.152 0.000 1.052 88 A CA -0.898 51.178 52.037 0.065 0.000 0.714 88 A CB 1.002 19.998 19.000 -0.007 0.000 1.279 88 A HN 1.114 nan 8.150 nan 0.000 0.397 89 F N 3.758 123.734 119.950 0.043 0.000 2.541 89 F HA 0.381 4.919 4.527 0.018 0.000 0.378 89 F C 0.645 176.326 175.800 -0.199 0.000 1.068 89 F CA 0.397 58.355 58.000 -0.070 0.000 1.199 89 F CB 0.868 39.816 39.000 -0.086 0.000 1.091 89 F HN 0.252 nan 8.300 nan 0.000 0.555 90 V N 5.312 124.642 119.914 -0.975 0.000 2.581 90 V HA 0.430 4.561 4.120 0.018 0.000 0.240 90 V C 1.223 176.661 176.094 -1.094 0.000 1.054 90 V CA 1.088 62.859 62.300 -0.882 0.000 1.076 90 V CB -0.322 30.976 31.823 -0.874 0.000 0.748 90 V HN 1.071 nan 8.190 nan 0.000 0.474 91 G N -1.447 106.523 108.800 -1.383 0.000 2.325 91 G HA2 0.379 4.350 3.960 0.018 0.000 0.295 91 G HA3 0.379 4.350 3.960 0.018 0.000 0.295 91 G C -1.709 172.809 174.900 -0.638 0.000 1.274 91 G CA -0.736 43.756 45.100 -1.012 0.000 0.857 91 G HN -0.009 nan 8.290 nan 0.000 0.499 92 F N -0.747 119.214 119.950 0.018 0.000 2.509 92 F HA 0.640 5.178 4.527 0.018 0.000 0.334 92 F C 0.564 176.413 175.800 0.081 0.000 1.060 92 F CA -0.969 57.090 58.000 0.098 0.000 0.997 92 F CB 2.176 41.239 39.000 0.105 0.000 1.271 92 F HN 0.188 nan 8.300 nan 0.000 0.488 93 V N 1.710 121.813 119.914 0.315 0.000 2.304 93 V HA 0.356 4.487 4.120 0.018 0.000 0.269 93 V C -0.446 175.720 176.094 0.120 0.000 1.036 93 V CA -0.304 62.101 62.300 0.174 0.000 0.840 93 V CB -0.122 31.784 31.823 0.139 0.000 1.036 93 V HN 0.821 nan 8.190 nan 0.000 0.466 94 E N 4.162 124.415 120.200 0.089 0.000 2.429 94 E HA 0.515 4.876 4.350 0.018 0.000 0.280 94 E C -0.793 175.828 176.600 0.036 0.000 1.068 94 E CA -1.118 55.313 56.400 0.051 0.000 0.837 94 E CB 1.494 31.221 29.700 0.045 0.000 1.357 94 E HN 0.094 nan 8.360 nan 0.000 0.455 95 K N 0.554 120.967 120.400 0.021 0.000 1.824 95 K HA -0.302 4.029 4.320 0.018 0.000 0.120 95 K C 1.413 178.021 176.600 0.013 0.000 1.268 95 K CA 2.101 58.398 56.287 0.017 0.000 0.420 95 K CB -1.655 30.858 32.500 0.021 0.000 0.586 95 K HN 0.975 nan 8.250 nan 0.000 0.907 96 E N 2.389 122.597 120.200 0.013 0.000 2.204 96 E HA -0.147 4.214 4.350 0.018 0.000 0.195 96 E C 1.229 177.829 176.600 0.001 0.000 0.990 96 E CA 1.844 58.248 56.400 0.006 0.000 0.821 96 E CB -0.120 29.585 29.700 0.008 0.000 0.750 96 E HN 0.541 nan 8.360 nan 0.000 0.477 97 K N 0.919 121.324 120.400 0.007 0.000 2.487 97 K HA 0.070 4.401 4.320 0.018 0.000 0.192 97 K C 0.701 177.289 176.600 -0.021 0.000 1.027 97 K CA 0.012 56.297 56.287 -0.005 0.000 1.054 97 K CB 0.274 32.783 32.500 0.015 0.000 0.824 97 K HN 0.132 nan 8.250 nan 0.000 0.510 98 E N 0.096 120.288 120.200 -0.014 0.000 2.455 98 E HA -0.050 4.311 4.350 0.018 0.000 0.259 98 E C 1.017 177.585 176.600 -0.053 0.000 1.245 98 E CA 0.389 56.773 56.400 -0.026 0.000 1.013 98 E CB 0.584 30.276 29.700 -0.013 0.000 0.978 98 E HN 0.181 nan 8.360 nan 0.000 0.479 99 A N 1.394 124.176 122.820 -0.063 0.000 1.881 99 A HA -0.039 4.292 4.320 0.018 0.000 0.210 99 A C 0.863 178.416 177.584 -0.053 0.000 1.239 99 A CA 1.199 53.188 52.037 -0.079 0.000 0.629 99 A CB -0.243 18.699 19.000 -0.097 0.000 0.906 99 A HN 0.685 nan 8.150 nan 0.000 0.460 100 N N -1.509 117.166 118.700 -0.040 0.000 2.906 100 N HA 0.304 5.055 4.740 0.018 0.000 0.327 100 N C 0.742 176.240 175.510 -0.021 0.000 1.344 100 N CA 0.232 53.265 53.050 -0.028 0.000 0.823 100 N CB 0.342 38.813 38.487 -0.025 0.000 1.351 100 N HN 0.080 nan 8.380 nan 0.000 0.604 101 S N -1.638 114.053 115.700 -0.015 0.000 2.387 101 S HA -0.252 4.229 4.470 0.018 0.000 0.230 101 S C 0.624 175.220 174.600 -0.007 0.000 1.035 101 S CA 0.879 59.073 58.200 -0.010 0.000 1.014 101 S CB -0.902 62.294 63.200 -0.007 0.000 0.836 101 S HN 0.771 nan 8.310 nan 0.000 0.466 102 E N 2.339 122.534 120.200 -0.009 0.000 2.558 102 E HA -0.052 4.309 4.350 0.018 0.000 0.255 102 E C -0.606 175.992 176.600 -0.003 0.000 0.968 102 E CA 0.080 56.477 56.400 -0.006 0.000 0.939 102 E CB 0.343 30.037 29.700 -0.009 0.000 0.921 102 E HN 0.180 nan 8.360 nan 0.000 0.477 103 K N 4.296 124.699 120.400 0.005 0.000 2.150 103 K HA 0.074 4.405 4.320 0.018 0.000 0.261 103 K C -0.346 176.266 176.600 0.020 0.000 1.127 103 K CA -0.126 56.168 56.287 0.012 0.000 0.989 103 K CB 0.255 32.766 32.500 0.018 0.000 1.475 103 K HN 0.464 nan 8.250 nan 0.000 0.391 104 T N -0.289 114.273 114.554 0.013 0.000 2.832 104 T HA 0.226 4.587 4.350 0.018 0.000 0.313 104 T C 0.243 174.958 174.700 0.026 0.000 1.035 104 T CA -0.860 61.252 62.100 0.019 0.000 0.950 104 T CB 0.128 68.994 68.868 -0.002 0.000 0.984 104 T HN 0.172 nan 8.240 nan 0.000 0.486 105 N N 4.743 123.469 118.700 0.044 0.000 2.971 105 N HA 0.063 4.814 4.740 0.018 0.000 0.294 105 N C -0.456 175.057 175.510 0.005 0.000 1.210 105 N CA 0.006 53.059 53.050 0.005 0.000 1.157 105 N CB -0.078 38.377 38.487 -0.054 0.000 1.450 105 N HN 0.680 nan 8.380 nan 0.000 0.527 106 N N 0.724 119.446 118.700 0.038 0.000 2.572 106 N HA 0.392 5.143 4.740 0.018 0.000 0.287 106 N C -1.058 174.510 175.510 0.097 0.000 1.136 106 N CA -0.343 52.738 53.050 0.052 0.000 0.900 106 N CB 1.248 39.739 38.487 0.006 0.000 1.484 106 N HN 0.387 nan 8.380 nan 0.000 0.526 107 G N 1.849 110.753 108.800 0.173 0.000 2.462 107 G HA2 0.201 4.172 3.960 0.018 0.000 0.424 107 G HA3 0.201 4.172 3.960 0.018 0.000 0.424 107 G C -1.721 173.375 174.900 0.326 0.000 1.573 107 G CA -0.902 44.338 45.100 0.233 0.000 0.913 107 G HN 0.433 nan 8.290 nan 0.000 0.672 108 I N 2.067 122.816 120.570 0.298 0.000 2.525 108 I HA 0.514 4.695 4.170 0.018 0.000 0.301 108 I C 0.422 176.537 176.117 -0.002 0.000 0.992 108 I CA -0.804 60.584 61.300 0.147 0.000 1.162 108 I CB 2.011 40.049 38.000 0.063 0.000 1.332 108 I HN 0.665 nan 8.210 nan 0.000 0.458 109 H N 5.623 124.462 119.070 -0.385 0.000 2.511 109 H HA 0.461 5.028 4.556 0.018 0.000 0.328 109 H C -1.580 173.398 175.328 -0.583 0.000 1.044 109 H CA -0.520 55.235 56.048 -0.488 0.000 1.212 109 H CB 0.868 30.412 29.762 -0.363 0.000 1.428 109 H HN 0.484 nan 8.280 nan 0.000 0.483 110 Y N 2.866 123.000 120.300 -0.276 0.000 2.587 110 Y HA 0.489 5.050 4.550 0.019 0.000 0.337 110 Y C 0.073 175.795 175.900 -0.296 0.000 1.065 110 Y CA -1.018 56.964 58.100 -0.198 0.000 1.126 110 Y CB 1.685 40.246 38.460 0.168 0.000 1.279 110 Y HN 0.470 nan 8.280 nan 0.000 0.489 111 R N 1.478 121.963 120.500 -0.025 0.000 2.575 111 R HA 0.673 5.024 4.340 0.018 0.000 0.293 111 R C -1.792 174.504 176.300 -0.007 0.000 0.983 111 R CA -0.709 55.372 56.100 -0.032 0.000 0.887 111 R CB 1.757 31.994 30.300 -0.104 0.000 1.184 111 R HN 0.573 nan 8.270 nan 0.000 0.445 112 L N 2.008 123.227 121.223 -0.008 0.000 2.342 112 L HA 0.471 4.822 4.340 0.018 0.000 0.271 112 L C -0.311 176.531 176.870 -0.047 0.000 1.008 112 L CA -0.887 53.913 54.840 -0.068 0.000 0.818 112 L CB 2.117 44.100 42.059 -0.126 0.000 1.296 112 L HN 0.461 nan 8.230 nan 0.000 0.427 113 Q N 2.962 122.718 119.800 -0.072 0.000 2.303 113 Q HA 0.570 4.921 4.340 0.018 0.000 0.257 113 Q C -1.587 174.359 176.000 -0.089 0.000 0.941 113 Q CA -0.420 55.349 55.803 -0.057 0.000 0.931 113 Q CB 1.103 29.807 28.738 -0.056 0.000 1.215 113 Q HN 0.529 nan 8.270 nan 0.000 0.437 114 L N 4.744 125.934 121.223 -0.056 0.000 2.333 114 L HA 0.483 4.834 4.340 0.018 0.000 0.280 114 L C -0.990 175.837 176.870 -0.070 0.000 1.004 114 L CA -1.108 53.656 54.840 -0.127 0.000 0.820 114 L CB 1.505 43.484 42.059 -0.134 0.000 1.247 114 L HN 0.544 nan 8.230 nan 0.000 0.416 115 L N 3.775 124.912 121.223 -0.145 0.000 2.287 115 L HA 0.484 4.835 4.340 0.018 0.000 0.287 115 L C -0.834 175.987 176.870 -0.083 0.000 1.022 115 L CA 0.007 54.820 54.840 -0.045 0.000 0.814 115 L CB 0.792 42.807 42.059 -0.073 0.000 1.217 115 L HN 0.266 nan 8.230 nan 0.000 0.420 116 Y N 1.951 122.249 120.300 -0.004 0.000 2.326 116 Y HA 0.193 4.755 4.550 0.019 0.000 0.324 116 Y C 1.895 177.812 175.900 0.028 0.000 1.291 116 Y CA 0.570 58.681 58.100 0.019 0.000 1.348 116 Y CB 1.350 39.823 38.460 0.022 0.000 1.294 116 Y HN 0.796 nan 8.280 nan 0.000 0.525 117 S N 0.379 116.198 115.700 0.198 0.000 2.392 117 S HA -0.285 4.196 4.470 0.018 0.000 0.232 117 S C 0.972 175.634 174.600 0.103 0.000 1.041 117 S CA 1.818 60.095 58.200 0.128 0.000 1.026 117 S CB -0.631 62.635 63.200 0.110 0.000 0.845 117 S HN 0.829 nan 8.310 nan 0.000 0.465 118 N N 1.325 120.093 118.700 0.114 0.000 2.389 118 N HA 0.277 5.028 4.740 0.018 0.000 0.237 118 N C 0.996 176.546 175.510 0.066 0.000 1.148 118 N CA 0.296 53.389 53.050 0.072 0.000 0.854 118 N CB -0.653 37.864 38.487 0.051 0.000 1.115 118 N HN 0.637 nan 8.380 nan 0.000 0.492 119 G N 0.400 109.248 108.800 0.079 0.000 2.203 119 G HA2 -0.320 3.651 3.960 0.018 0.000 0.263 119 G HA3 -0.320 3.651 3.960 0.018 0.000 0.263 119 G C -0.119 174.818 174.900 0.061 0.000 1.012 119 G CA 0.509 45.644 45.100 0.059 0.000 0.749 119 G HN 0.644 nan 8.290 nan 0.000 0.512 120 I N 0.120 120.744 120.570 0.091 0.000 2.342 120 I HA 0.581 4.762 4.170 0.018 0.000 0.291 120 I C 0.532 176.740 176.117 0.152 0.000 1.010 120 I CA -1.119 60.226 61.300 0.075 0.000 1.308 120 I CB 0.396 38.399 38.000 0.005 0.000 1.400 120 I HN 0.122 nan 8.210 nan 0.000 0.488 121 R N 4.828 125.388 120.500 0.100 0.000 2.474 121 R HA 0.547 4.898 4.340 0.018 0.000 0.295 121 R C -0.456 175.912 176.300 0.113 0.000 0.980 121 R CA -0.485 55.680 56.100 0.109 0.000 0.934 121 R CB 1.837 32.163 30.300 0.044 0.000 1.101 121 R HN 0.735 nan 8.270 nan 0.000 0.469 122 T N -1.911 112.732 114.554 0.149 0.000 2.887 122 T HA 0.360 4.721 4.350 0.018 0.000 0.292 122 T C -0.696 174.056 174.700 0.087 0.000 1.087 122 T CA -0.972 61.205 62.100 0.128 0.000 1.009 122 T CB 1.960 70.950 68.868 0.204 0.000 1.203 122 T HN 0.511 nan 8.240 nan 0.000 0.518 123 E N 0.738 120.982 120.200 0.073 0.000 2.129 123 E HA 0.405 4.766 4.350 0.018 0.000 0.268 123 E C -1.200 175.450 176.600 0.084 0.000 0.900 123 E CA -0.589 55.844 56.400 0.055 0.000 0.755 123 E CB 1.227 30.949 29.700 0.037 0.000 1.117 123 E HN 0.539 nan 8.360 nan 0.000 0.410 124 Q N 3.617 123.472 119.800 0.092 0.000 2.333 124 Q HA 0.200 4.551 4.340 0.018 0.000 0.268 124 Q C -1.359 174.739 176.000 0.164 0.000 1.007 124 Q CA -0.592 55.298 55.803 0.146 0.000 0.810 124 Q CB 1.298 30.141 28.738 0.176 0.000 1.264 124 Q HN 0.422 nan 8.270 nan 0.000 0.452 125 D N 3.637 124.153 120.400 0.195 0.000 2.383 125 D HA 0.173 4.824 4.640 0.018 0.000 0.252 125 D C -0.884 175.587 176.300 0.285 0.000 1.166 125 D CA 0.505 54.636 54.000 0.218 0.000 0.879 125 D CB 0.501 41.474 40.800 0.289 0.000 1.164 125 D HN 0.392 nan 8.370 nan 0.000 0.462 126 F N 2.070 122.028 119.950 0.013 0.000 2.593 126 F HA 0.445 4.982 4.527 0.017 0.000 0.320 126 F C -1.323 174.446 175.800 -0.052 0.000 1.060 126 F CA -0.741 57.320 58.000 0.101 0.000 0.940 126 F CB 1.552 40.659 39.000 0.179 0.000 1.268 126 F HN 0.197 nan 8.300 nan 0.000 0.475 127 Y N 2.556 122.804 120.300 -0.087 0.000 2.362 127 Y HA 0.554 5.115 4.550 0.018 0.000 0.326 127 Y C -1.183 174.689 175.900 -0.047 0.000 1.083 127 Y CA -1.020 57.105 58.100 0.042 0.000 1.073 127 Y CB 2.072 40.508 38.460 -0.040 0.000 1.211 127 Y HN 0.279 nan 8.280 nan 0.000 0.433 128 V N 5.279 125.387 119.914 0.323 0.000 2.417 128 V HA 0.671 4.802 4.120 0.018 0.000 0.291 128 V C -0.403 175.828 176.094 0.227 0.000 1.024 128 V CA -0.801 61.642 62.300 0.239 0.000 0.861 128 V CB 1.573 33.625 31.823 0.380 0.000 0.985 128 V HN 0.737 nan 8.190 nan 0.000 0.436 129 R N 4.448 125.023 120.500 0.125 0.000 2.739 129 R HA 0.688 5.039 4.340 0.018 0.000 0.271 129 R C -1.725 174.588 176.300 0.022 0.000 1.010 129 R CA -0.980 55.171 56.100 0.086 0.000 0.897 129 R CB 2.271 32.597 30.300 0.044 0.000 1.236 129 R HN 0.468 nan 8.270 nan 0.000 0.466 130 L N 3.400 124.606 121.223 -0.030 0.000 2.309 130 L HA 0.622 4.973 4.340 0.018 0.000 0.282 130 L C 0.065 176.838 176.870 -0.162 0.000 1.036 130 L CA -0.858 53.911 54.840 -0.118 0.000 0.806 130 L CB 1.299 43.218 42.059 -0.232 0.000 1.220 130 L HN 0.557 nan 8.230 nan 0.000 0.429 131 I N -2.092 118.409 120.570 -0.114 0.000 2.846 131 I HA 0.482 4.663 4.170 0.018 0.000 0.307 131 I C -0.361 175.747 176.117 -0.015 0.000 1.053 131 I CA -0.889 60.363 61.300 -0.079 0.000 1.050 131 I CB 2.058 40.031 38.000 -0.045 0.000 1.239 131 I HN 0.466 nan 8.210 nan 0.000 0.439 132 D N 2.498 122.908 120.400 0.016 0.000 2.443 132 D HA -0.018 4.633 4.640 0.018 0.000 0.239 132 D C 1.115 177.456 176.300 0.069 0.000 1.136 132 D CA 0.506 54.565 54.000 0.097 0.000 0.879 132 D CB 1.489 42.330 40.800 0.069 0.000 1.195 132 D HN 0.779 nan 8.370 nan 0.000 0.443 133 S N 3.707 119.459 115.700 0.085 0.000 2.425 133 S HA -0.128 4.353 4.470 0.018 0.000 0.225 133 S C 1.845 176.454 174.600 0.015 0.000 1.024 133 S CA 0.200 58.422 58.200 0.037 0.000 0.951 133 S CB 0.064 63.281 63.200 0.027 0.000 0.796 133 S HN 0.443 nan 8.310 nan 0.000 0.498 134 M N 2.731 122.342 119.600 0.019 0.000 2.074 134 M HA 0.042 4.533 4.480 0.018 0.000 0.258 134 M C 2.610 178.915 176.300 0.008 0.000 1.083 134 M CA 2.290 57.595 55.300 0.008 0.000 1.128 134 M CB -2.174 30.430 32.600 0.007 0.000 1.301 134 M HN 0.670 nan 8.290 nan 0.000 0.417 135 T N -2.748 111.814 114.554 0.014 0.000 3.129 135 T HA 0.062 4.423 4.350 0.018 0.000 0.251 135 T C 0.774 175.476 174.700 0.003 0.000 1.117 135 T CA 0.151 62.256 62.100 0.008 0.000 1.034 135 T CB 0.058 68.933 68.868 0.011 0.000 0.968 135 T HN 0.281 nan 8.240 nan 0.000 0.526 136 K N 0.120 120.522 120.400 0.004 0.000 3.274 136 K HA -0.146 4.185 4.320 0.018 0.000 0.305 136 K C -0.143 176.448 176.600 -0.014 0.000 1.225 136 K CA 0.805 57.087 56.287 -0.007 0.000 0.904 136 K CB -1.727 30.767 32.500 -0.009 0.000 1.227 136 K HN 0.573 nan 8.250 nan 0.000 0.453 137 Q N -0.012 119.781 119.800 -0.011 0.000 2.299 137 Q HA 0.490 4.841 4.340 0.018 0.000 0.246 137 Q C 0.368 176.348 176.000 -0.034 0.000 0.935 137 Q CA 0.106 55.897 55.803 -0.019 0.000 0.887 137 Q CB 1.224 29.956 28.738 -0.011 0.000 1.223 137 Q HN 0.292 nan 8.270 nan 0.000 0.439 138 A N 3.050 125.843 122.820 -0.045 0.000 2.462 138 A HA 0.202 4.533 4.320 0.018 0.000 0.243 138 A C 0.209 177.744 177.584 -0.081 0.000 1.076 138 A CA -0.385 51.612 52.037 -0.066 0.000 0.773 138 A CB 0.134 19.101 19.000 -0.056 0.000 1.010 138 A HN 0.576 nan 8.150 nan 0.000 0.493 139 I N 2.668 123.150 120.570 -0.146 0.000 2.529 139 I HA 0.110 4.291 4.170 0.018 0.000 0.284 139 I C 0.265 176.320 176.117 -0.103 0.000 1.082 139 I CA 0.170 61.357 61.300 -0.188 0.000 1.406 139 I CB 0.827 38.533 38.000 -0.489 0.000 1.405 139 I HN 0.267 nan 8.210 nan 0.000 0.548 140 V N 7.678 127.560 119.914 -0.052 0.000 2.439 140 V HA 0.119 4.250 4.120 0.018 0.000 0.282 140 V C -0.168 175.944 176.094 0.030 0.000 1.039 140 V CA -0.778 61.522 62.300 -0.000 0.000 0.913 140 V CB 1.334 33.157 31.823 0.000 0.000 0.983 140 V HN 0.527 nan 8.190 nan 0.000 0.460 141 Y N 4.164 124.436 120.300 -0.046 0.000 2.569 141 Y HA 0.130 4.691 4.550 0.018 0.000 0.332 141 Y C 0.968 176.857 175.900 -0.018 0.000 1.120 141 Y CA 0.263 58.343 58.100 -0.033 0.000 1.416 141 Y CB 0.490 38.928 38.460 -0.037 0.000 1.210 141 Y HN 0.763 nan 8.280 nan 0.000 0.528 142 E N 4.035 123.919 120.200 -0.526 0.000 2.812 142 E HA 0.214 4.575 4.350 0.018 0.000 0.211 142 E C 0.583 176.845 176.600 -0.563 0.000 0.986 142 E CA -0.219 55.941 56.400 -0.399 0.000 1.119 142 E CB 0.529 30.119 29.700 -0.184 0.000 1.046 142 E HN 0.874 nan 8.360 nan 0.000 0.474 143 G N 0.779 108.841 108.800 -1.231 0.000 2.563 143 G HA2 0.249 4.220 3.960 0.018 0.000 0.283 143 G HA3 0.249 4.220 3.960 0.018 0.000 0.283 143 G C -0.290 174.419 174.900 -0.320 0.000 1.309 143 G CA -0.230 44.420 45.100 -0.750 0.000 1.022 143 G HN 0.014 nan 8.290 nan 0.000 0.501 144 Q N -0.259 119.492 119.800 -0.080 0.000 2.310 144 Q HA 0.415 4.766 4.340 0.018 0.000 0.270 144 Q C -1.849 174.200 176.000 0.082 0.000 1.025 144 Q CA -0.513 55.303 55.803 0.021 0.000 0.772 144 Q CB 2.373 31.109 28.738 -0.005 0.000 1.253 144 Q HN 0.529 nan 8.270 nan 0.000 0.450 145 D N 1.536 122.002 120.400 0.110 0.000 2.812 145 D HA 0.084 4.735 4.640 0.018 0.000 0.210 145 D C -0.695 175.639 176.300 0.058 0.000 1.260 145 D CA -0.334 53.719 54.000 0.088 0.000 0.817 145 D CB 1.467 42.339 40.800 0.120 0.000 1.694 145 D HN 0.398 nan 8.370 nan 0.000 0.530 146 K N 1.333 121.753 120.400 0.034 0.000 2.417 146 K HA 0.083 4.414 4.320 0.018 0.000 0.196 146 K C 0.556 177.161 176.600 0.008 0.000 1.023 146 K CA -0.281 56.019 56.287 0.021 0.000 1.122 146 K CB 0.221 32.731 32.500 0.018 0.000 0.850 146 K HN 0.107 nan 8.250 nan 0.000 0.521 147 N N 1.901 120.603 118.700 0.003 0.000 2.437 147 N HA 0.085 4.836 4.740 0.018 0.000 0.243 147 N C -2.143 173.344 175.510 -0.038 0.000 1.041 147 N CA -2.215 50.827 53.050 -0.014 0.000 0.940 147 N CB 1.460 39.938 38.487 -0.015 0.000 1.133 147 N HN -0.151 nan 8.380 nan 0.000 0.506 148 P HA -0.077 nan 4.420 nan 0.000 0.220 148 P C 0.657 177.889 177.300 -0.114 0.000 1.148 148 P CA 1.003 64.066 63.100 -0.062 0.000 0.803 148 P CB 0.488 32.164 31.700 -0.040 0.000 0.782 149 E N -1.265 118.875 120.200 -0.101 0.000 2.347 149 E HA -0.071 4.290 4.350 0.018 0.000 0.196 149 E C 1.593 178.074 176.600 -0.198 0.000 1.008 149 E CA 0.776 57.091 56.400 -0.141 0.000 0.852 149 E CB -0.436 29.219 29.700 -0.075 0.000 0.783 149 E HN 0.251 nan 8.360 nan 0.000 0.505 150 M N -0.473 119.029 119.600 -0.163 0.000 2.556 150 M HA 0.021 4.512 4.480 0.018 0.000 0.245 150 M C 0.499 176.607 176.300 -0.320 0.000 1.128 150 M CA 0.251 55.452 55.300 -0.166 0.000 1.069 150 M CB 0.174 32.732 32.600 -0.068 0.000 1.469 150 M HN -0.142 nan 8.290 nan 0.000 0.494 151 C N 2.518 121.549 119.300 -0.450 0.000 2.865 151 C HA 0.488 4.959 4.460 0.018 0.000 0.545 151 C C 0.228 174.494 174.990 -1.207 0.000 1.154 151 C CA -0.576 57.885 59.018 -0.928 0.000 1.375 151 C CB -2.109 25.388 27.740 -0.406 0.000 1.627 151 C HN 0.346 nan 8.230 nan 0.000 0.623 152 R N -0.184 119.632 120.500 -1.140 0.000 2.643 152 R HA 0.298 4.649 4.340 0.018 0.000 0.269 152 R C 0.245 176.395 176.300 -0.249 0.000 1.037 152 R CA -0.735 55.022 56.100 -0.572 0.000 0.894 152 R CB 1.430 31.465 30.300 -0.443 0.000 1.238 152 R HN 0.030 nan 8.270 nan 0.000 0.459 153 V N 1.638 121.530 119.914 -0.036 0.000 2.548 153 V HA 0.018 4.149 4.120 0.018 0.000 0.249 153 V C 0.590 176.729 176.094 0.075 0.000 1.055 153 V CA 1.233 63.573 62.300 0.067 0.000 1.065 153 V CB -0.197 31.636 31.823 0.016 0.000 0.681 153 V HN 0.441 nan 8.190 nan 0.000 0.462 154 L N 0.968 122.244 121.223 0.088 0.000 2.409 154 L HA 0.484 4.835 4.340 0.018 0.000 0.272 154 L C -1.127 175.859 176.870 0.193 0.000 0.980 154 L CA -0.423 54.529 54.840 0.187 0.000 0.826 154 L CB 2.231 44.454 42.059 0.273 0.000 1.268 154 L HN 0.030 nan 8.230 nan 0.000 0.407 155 L N 2.085 123.411 121.223 0.172 0.000 2.330 155 L HA 0.665 5.016 4.340 0.018 0.000 0.271 155 L C 0.392 177.415 176.870 0.255 0.000 1.013 155 L CA -0.228 54.719 54.840 0.178 0.000 0.816 155 L CB 2.182 44.266 42.059 0.043 0.000 1.287 155 L HN 0.652 nan 8.230 nan 0.000 0.435 156 T N -2.962 111.745 114.554 0.255 0.000 2.940 156 T HA 0.306 4.667 4.350 0.018 0.000 0.288 156 T C 0.940 175.780 174.700 0.233 0.000 1.033 156 T CA -0.357 61.843 62.100 0.167 0.000 1.033 156 T CB 1.546 70.258 68.868 -0.260 0.000 1.079 156 T HN 0.655 nan 8.240 nan 0.000 0.496 157 H N 0.810 119.985 119.070 0.175 0.000 2.293 157 H HA -0.002 4.566 4.556 0.019 0.000 0.300 157 H C 1.763 177.106 175.328 0.025 0.000 1.082 157 H CA 2.321 58.442 56.048 0.121 0.000 1.308 157 H CB -0.189 29.462 29.762 -0.185 0.000 1.375 157 H HN 0.835 nan 8.280 nan 0.000 0.495 158 E N -0.585 119.440 120.200 -0.291 0.000 2.333 158 E HA -0.098 4.263 4.350 0.018 0.000 0.198 158 E C 1.924 178.382 176.600 -0.236 0.000 1.007 158 E CA 0.747 56.930 56.400 -0.362 0.000 0.845 158 E CB -0.030 29.573 29.700 -0.163 0.000 0.766 158 E HN 0.448 nan 8.360 nan 0.000 0.507 159 I N 0.622 121.111 120.570 -0.136 0.000 2.353 159 I HA -0.212 3.969 4.170 0.018 0.000 0.248 159 I C 1.708 177.800 176.117 -0.041 0.000 1.119 159 I CA 1.203 62.496 61.300 -0.012 0.000 1.417 159 I CB 0.120 38.215 38.000 0.158 0.000 1.078 159 I HN 0.066 nan 8.210 nan 0.000 0.421 160 M N -0.664 118.887 119.600 -0.082 0.000 2.287 160 M HA 0.066 4.557 4.480 0.018 0.000 0.266 160 M C 1.374 177.617 176.300 -0.095 0.000 1.079 160 M CA 0.208 55.472 55.300 -0.060 0.000 1.146 160 M CB -2.143 30.451 32.600 -0.010 0.000 1.374 160 M HN 0.222 nan 8.290 nan 0.000 0.435 161 C N 2.843 122.004 119.300 -0.232 0.000 2.611 161 C HA 0.094 4.565 4.460 0.018 0.000 0.416 161 C C 2.306 177.245 174.990 -0.086 0.000 1.366 161 C CA 0.502 59.407 59.018 -0.188 0.000 1.761 161 C CB -0.137 27.366 27.740 -0.396 0.000 2.619 161 C HN 0.732 nan 8.230 nan 0.000 0.606 162 S N 5.021 120.703 115.700 -0.029 0.000 2.406 162 S HA -0.090 4.391 4.470 0.018 0.000 0.228 162 S C 1.834 176.425 174.600 -0.014 0.000 1.020 162 S CA 0.772 58.963 58.200 -0.015 0.000 0.965 162 S CB -0.241 62.959 63.200 -0.001 0.000 0.798 162 S HN 0.901 nan 8.310 nan 0.000 0.488 163 R N 0.430 120.926 120.500 -0.006 0.000 2.066 163 R HA 0.051 4.402 4.340 0.018 0.000 0.232 163 R C 2.416 178.708 176.300 -0.013 0.000 1.131 163 R CA 1.615 57.715 56.100 -0.001 0.000 0.955 163 R CB -0.953 29.356 30.300 0.016 0.000 0.851 163 R HN 0.449 nan 8.270 nan 0.000 0.432 164 C N -0.254 119.027 119.300 -0.032 0.000 2.432 164 C HA -0.041 4.430 4.460 0.018 0.000 0.282 164 C C 2.769 177.736 174.990 -0.040 0.000 1.388 164 C CA -0.073 58.918 59.018 -0.045 0.000 1.777 164 C CB -0.842 26.840 27.740 -0.095 0.000 1.882 164 C HN 0.615 nan 8.230 nan 0.000 0.520 165 C N -0.113 119.164 119.300 -0.038 0.000 2.522 165 C HA -0.048 4.423 4.460 0.018 0.000 0.280 165 C C 2.425 177.410 174.990 -0.009 0.000 1.303 165 C CA 1.050 60.056 59.018 -0.019 0.000 1.709 165 C CB -1.164 26.566 27.740 -0.017 0.000 2.071 165 C HN 0.571 nan 8.230 nan 0.000 0.492 166 D N 0.541 120.935 120.400 -0.009 0.000 2.384 166 D HA -0.097 4.554 4.640 0.018 0.000 0.222 166 D C 1.100 177.397 176.300 -0.006 0.000 0.976 166 D CA 0.805 54.802 54.000 -0.005 0.000 0.915 166 D CB -0.270 40.528 40.800 -0.005 0.000 0.896 166 D HN 0.456 nan 8.370 nan 0.000 0.523 167 K N -0.994 119.400 120.400 -0.009 0.000 3.341 167 K HA -0.196 4.135 4.320 0.018 0.000 0.305 167 K C -0.179 176.415 176.600 -0.010 0.000 1.270 167 K CA 0.640 56.922 56.287 -0.009 0.000 0.897 167 K CB -1.032 31.464 32.500 -0.006 0.000 1.264 167 K HN 0.319 nan 8.250 nan 0.000 0.468 168 K N 1.341 121.736 120.400 -0.009 0.000 2.168 168 K HA 0.178 4.509 4.320 0.018 0.000 0.258 168 K C 0.683 177.277 176.600 -0.010 0.000 1.010 168 K CA 0.023 56.305 56.287 -0.009 0.000 0.929 168 K CB 0.668 33.164 32.500 -0.007 0.000 0.998 168 K HN 0.151 nan 8.250 nan 0.000 0.479 169 S N -0.033 115.659 115.700 -0.014 0.000 2.572 169 S HA 0.153 4.634 4.470 0.018 0.000 0.279 169 S C -0.080 174.512 174.600 -0.014 0.000 1.341 169 S CA -1.012 57.177 58.200 -0.019 0.000 1.043 169 S CB 0.717 63.902 63.200 -0.025 0.000 0.887 169 S HN 0.671 nan 8.310 nan 0.000 0.516 170 C N 2.619 121.909 119.300 -0.017 0.000 2.481 170 C HA 0.740 5.211 4.460 0.018 0.000 0.324 170 C C 1.495 176.456 174.990 -0.049 0.000 1.170 170 C CA -0.036 58.977 59.018 -0.007 0.000 1.361 170 C CB 0.405 28.176 27.740 0.051 0.000 1.977 170 C HN 1.089 nan 8.230 nan 0.000 0.459 171 G N 3.516 112.277 108.800 -0.064 0.000 2.448 171 G HA2 -0.165 3.806 3.960 0.018 0.000 0.219 171 G HA3 -0.165 3.806 3.960 0.018 0.000 0.219 171 G C 1.081 175.875 174.900 -0.176 0.000 1.127 171 G CA 1.043 46.081 45.100 -0.103 0.000 0.766 171 G HN 0.852 nan 8.290 nan 0.000 0.552 172 N N -0.420 118.145 118.700 -0.225 0.000 2.416 172 N HA 0.043 4.794 4.740 0.018 0.000 0.177 172 N C 2.041 177.192 175.510 -0.599 0.000 1.036 172 N CA 0.390 53.162 53.050 -0.464 0.000 0.901 172 N CB -0.066 38.040 38.487 -0.635 0.000 0.976 172 N HN 0.329 nan 8.380 nan 0.000 0.444 173 R N 1.098 121.401 120.500 -0.329 0.000 2.090 173 R HA 0.004 4.355 4.340 0.018 0.000 0.228 173 R C 1.210 177.338 176.300 -0.285 0.000 1.110 173 R CA 1.120 57.087 56.100 -0.221 0.000 0.973 173 R CB -0.047 30.224 30.300 -0.048 0.000 0.869 173 R HN 0.135 nan 8.270 nan 0.000 0.440 174 N N 1.175 119.730 118.700 -0.242 0.000 2.049 174 N HA -0.209 4.542 4.740 0.018 0.000 0.198 174 N C 1.409 176.708 175.510 -0.352 0.000 1.030 174 N CA 1.788 54.693 53.050 -0.241 0.000 0.870 174 N CB -0.294 38.083 38.487 -0.184 0.000 1.045 174 N HN 0.364 nan 8.380 nan 0.000 0.434 175 E N -0.489 119.465 120.200 -0.409 0.000 2.318 175 E HA 0.021 4.382 4.350 0.018 0.000 0.193 175 E C 0.373 176.459 176.600 -0.857 0.000 0.998 175 E CA 0.644 56.746 56.400 -0.497 0.000 0.859 175 E CB 0.161 29.650 29.700 -0.352 0.000 0.812 175 E HN 0.508 nan 8.360 nan 0.000 0.492 176 T N -0.476 113.545 114.554 -0.889 0.000 3.428 176 T HA 0.357 4.718 4.350 0.018 0.000 0.301 176 T C -2.952 171.353 174.700 -0.659 0.000 1.323 176 T CA -1.965 59.476 62.100 -1.098 0.000 1.647 176 T CB 1.302 69.600 68.868 -0.950 0.000 0.871 176 T HN -0.261 nan 8.240 nan 0.000 0.627 177 P HA 0.278 nan 4.420 nan 0.000 0.269 177 P C 0.917 178.174 177.300 -0.071 0.000 1.215 177 P CA -0.137 62.818 63.100 -0.243 0.000 0.780 177 P CB 0.836 32.409 31.700 -0.211 0.000 0.898 178 S N -0.129 115.543 115.700 -0.047 0.000 2.357 178 S HA -0.053 4.428 4.470 0.018 0.000 0.221 178 S C 0.382 175.074 174.600 0.153 0.000 1.031 178 S CA 1.119 59.292 58.200 -0.045 0.000 0.982 178 S CB -0.532 62.493 63.200 -0.292 0.000 0.853 178 S HN 0.580 nan 8.310 nan 0.000 0.458 179 D N 2.680 123.147 120.400 0.112 0.000 2.351 179 D HA 0.289 4.941 4.640 0.018 0.000 0.251 179 D C -2.487 173.794 176.300 -0.032 0.000 1.137 179 D CA -1.610 52.459 54.000 0.115 0.000 0.879 179 D CB 0.305 41.133 40.800 0.047 0.000 1.181 179 D HN 0.108 nan 8.370 nan 0.000 0.448 180 P HA -0.011 nan 4.420 nan 0.000 0.269 180 P C -0.278 176.837 177.300 -0.308 0.000 1.217 180 P CA -0.289 62.523 63.100 -0.479 0.000 0.783 180 P CB 0.638 31.694 31.700 -1.072 0.000 0.898 181 V N 3.106 122.862 119.914 -0.263 0.000 2.481 181 V HA 0.221 4.352 4.120 0.018 0.000 0.286 181 V C 0.467 176.440 176.094 -0.203 0.000 1.042 181 V CA -0.340 61.861 62.300 -0.166 0.000 0.928 181 V CB 0.856 32.644 31.823 -0.057 0.000 0.986 181 V HN 0.302 nan 8.190 nan 0.000 0.462 182 I N 6.117 126.588 120.570 -0.165 0.000 2.301 182 I HA 0.356 4.537 4.170 0.018 0.000 0.292 182 I C -0.094 175.979 176.117 -0.073 0.000 1.046 182 I CA 0.444 61.656 61.300 -0.147 0.000 1.282 182 I CB 0.437 38.335 38.000 -0.169 0.000 1.409 182 I HN 0.389 nan 8.210 nan 0.000 0.484 183 I N 5.407 125.982 120.570 0.009 0.000 2.377 183 I HA 0.242 4.423 4.170 0.018 0.000 0.293 183 I C -0.054 176.184 176.117 0.200 0.000 0.987 183 I CA -0.722 60.624 61.300 0.078 0.000 1.185 183 I CB 1.089 39.131 38.000 0.069 0.000 1.341 183 I HN 0.552 nan 8.210 nan 0.000 0.455 184 D N 6.505 126.981 120.400 0.128 0.000 2.720 184 D HA -0.242 4.409 4.640 0.018 0.000 0.229 184 D C 1.040 177.402 176.300 0.103 0.000 1.198 184 D CA 0.836 54.930 54.000 0.157 0.000 0.639 184 D CB -0.521 40.437 40.800 0.264 0.000 1.003 184 D HN 0.766 nan 8.370 nan 0.000 0.411 185 R N -2.667 117.766 120.500 -0.111 0.000 3.471 185 R HA -0.296 4.055 4.340 0.018 0.000 0.317 185 R C 0.986 176.837 176.300 -0.748 0.000 0.656 185 R CA 2.097 57.923 56.100 -0.457 0.000 1.624 185 R CB -1.481 28.450 30.300 -0.615 0.000 1.657 185 R HN 0.341 nan 8.270 nan 0.000 0.468 186 F N -1.134 118.596 119.950 -0.367 0.000 2.746 186 F HA 0.378 4.916 4.527 0.018 0.000 0.320 186 F C 0.013 175.356 175.800 -0.762 0.000 1.097 186 F CA -0.285 57.342 58.000 -0.621 0.000 1.195 186 F CB 0.763 39.282 39.000 -0.802 0.000 1.056 186 F HN -0.189 nan 8.300 nan 0.000 0.562 187 F N 1.017 120.970 119.950 0.005 0.000 2.508 187 F HA 0.607 5.149 4.527 0.025 0.000 0.325 187 F C -0.314 175.407 175.800 -0.133 0.000 1.090 187 F CA -1.255 56.728 58.000 -0.030 0.000 0.945 187 F CB 1.354 40.358 39.000 0.006 0.000 1.156 187 F HN -0.371 nan 8.300 nan 0.000 0.463 188 L N 3.105 124.335 121.223 0.011 0.000 2.329 188 L HA 0.506 4.857 4.340 0.018 0.000 0.279 188 L C -0.399 176.303 176.870 -0.281 0.000 1.014 188 L CA -0.770 53.917 54.840 -0.256 0.000 0.814 188 L CB 1.945 43.758 42.059 -0.409 0.000 1.257 188 L HN 0.536 nan 8.230 nan 0.000 0.424 189 K N 3.053 123.182 120.400 -0.452 0.000 2.307 189 K HA 0.510 4.841 4.320 0.018 0.000 0.263 189 K C -1.488 174.634 176.600 -0.797 0.000 0.973 189 K CA -0.525 55.462 56.287 -0.500 0.000 0.846 189 K CB 1.366 33.663 32.500 -0.338 0.000 1.100 189 K HN 0.237 nan 8.250 nan 0.000 0.438 190 F N 3.273 122.732 119.950 -0.819 0.000 2.443 190 F HA 0.424 4.961 4.527 0.016 0.000 0.335 190 F C -0.218 175.119 175.800 -0.773 0.000 1.104 190 F CA -0.697 56.868 58.000 -0.726 0.000 1.013 190 F CB 0.861 39.270 39.000 -0.984 0.000 1.136 190 F HN 0.311 nan 8.300 nan 0.000 0.470 191 F N 4.612 124.519 119.950 -0.070 0.000 2.427 191 F HA 0.592 5.130 4.527 0.019 0.000 0.348 191 F C -0.603 175.226 175.800 0.049 0.000 1.125 191 F CA -0.728 57.242 58.000 -0.051 0.000 0.989 191 F CB 1.037 39.978 39.000 -0.099 0.000 1.165 191 F HN 0.089 nan 8.300 nan 0.000 0.442 192 L N 2.744 123.982 121.223 0.024 0.000 2.359 192 L HA 0.576 4.927 4.340 0.018 0.000 0.256 192 L C -0.818 175.999 176.870 -0.089 0.000 1.026 192 L CA -0.998 53.833 54.840 -0.015 0.000 0.828 192 L CB 2.621 44.552 42.059 -0.213 0.000 1.406 192 L HN 0.543 nan 8.230 nan 0.000 0.413 193 K N 0.549 120.953 120.400 0.007 0.000 2.427 193 K HA 0.469 4.800 4.320 0.018 0.000 0.252 193 K C -1.459 175.236 176.600 0.159 0.000 0.931 193 K CA -0.372 55.846 56.287 -0.114 0.000 0.793 193 K CB 2.293 34.361 32.500 -0.720 0.000 1.211 193 K HN 0.666 nan 8.250 nan 0.000 0.426 194 C N 3.429 122.874 119.300 0.241 0.000 2.329 194 C HA 0.517 4.988 4.460 0.018 0.000 0.329 194 C C 0.014 175.057 174.990 0.089 0.000 1.275 194 C CA -0.491 58.646 59.018 0.197 0.000 1.726 194 C CB 0.048 27.904 27.740 0.194 0.000 2.291 194 C HN 1.005 nan 8.230 nan 0.000 0.514 195 N N 2.512 121.272 118.700 0.100 0.000 2.416 195 N HA 0.251 5.002 4.740 0.018 0.000 0.267 195 N C -0.828 174.804 175.510 0.204 0.000 1.294 195 N CA 0.098 53.214 53.050 0.110 0.000 0.891 195 N CB 0.174 38.707 38.487 0.077 0.000 1.238 195 N HN 0.860 nan 8.380 nan 0.000 0.508 196 Q N 0.353 120.260 119.800 0.178 0.000 2.275 196 Q HA 0.375 4.726 4.340 0.018 0.000 0.266 196 Q C -1.158 174.975 176.000 0.220 0.000 1.002 196 Q CA -0.652 55.253 55.803 0.170 0.000 0.761 196 Q CB 0.578 29.405 28.738 0.149 0.000 1.255 196 Q HN 0.129 nan 8.270 nan 0.000 0.446 197 N N 2.499 121.261 118.700 0.103 0.000 2.416 197 N HA -0.035 4.716 4.740 0.018 0.000 0.246 197 N C 0.309 175.878 175.510 0.099 0.000 1.260 197 N CA 0.250 53.314 53.050 0.025 0.000 0.897 197 N CB 0.792 39.268 38.487 -0.018 0.000 1.110 197 N HN 0.732 nan 8.380 nan 0.000 0.439 198 C N 0.848 120.037 119.300 -0.185 0.000 2.425 198 C HA -0.006 4.465 4.460 0.018 0.000 0.277 198 C C 1.230 176.245 174.990 0.042 0.000 1.280 198 C CA 0.418 59.289 59.018 -0.245 0.000 1.744 198 C CB -0.716 26.824 27.740 -0.333 0.000 1.989 198 C HN 0.490 nan 8.230 nan 0.000 0.491 199 L N 0.360 121.622 121.223 0.065 0.000 2.329 199 L HA 0.310 4.661 4.340 0.018 0.000 0.279 199 L C 0.723 177.621 176.870 0.046 0.000 1.014 199 L CA -0.245 54.641 54.840 0.077 0.000 0.814 199 L CB 1.207 43.333 42.059 0.111 0.000 1.257 199 L HN 0.050 nan 8.230 nan 0.000 0.424 200 K N 0.701 121.121 120.400 0.034 0.000 2.284 200 K HA 0.158 4.489 4.320 0.018 0.000 0.198 200 K C -0.049 176.554 176.600 0.006 0.000 1.048 200 K CA 0.369 56.663 56.287 0.011 0.000 0.987 200 K CB 0.180 32.681 32.500 0.001 0.000 0.800 200 K HN 0.502 nan 8.250 nan 0.000 0.486 201 N N -0.045 118.664 118.700 0.015 0.000 2.531 201 N HA 0.397 5.148 4.740 0.018 0.000 0.290 201 N C -0.951 174.571 175.510 0.021 0.000 1.257 201 N CA -0.673 52.385 53.050 0.013 0.000 0.863 201 N CB 1.044 39.536 38.487 0.010 0.000 1.320 201 N HN 0.035 nan 8.380 nan 0.000 0.538 202 A N -0.475 122.355 122.820 0.017 0.000 2.267 202 A HA 0.760 5.091 4.320 0.018 0.000 0.271 202 A C 0.648 178.245 177.584 0.021 0.000 1.131 202 A CA 0.456 52.506 52.037 0.022 0.000 0.818 202 A CB -0.676 18.334 19.000 0.017 0.000 1.118 202 A HN 1.077 nan 8.150 nan 0.000 0.501 203 G N -0.669 108.144 108.800 0.022 0.000 2.629 203 G HA2 0.077 4.048 3.960 0.018 0.000 0.686 203 G HA3 0.077 4.048 3.960 0.018 0.000 0.686 203 G C -0.369 174.542 174.900 0.019 0.000 1.232 203 G CA -0.104 45.006 45.100 0.017 0.000 0.803 203 G HN 1.624 nan 8.290 nan 0.000 0.638 204 N N 1.024 119.731 118.700 0.010 0.000 2.292 204 N HA 0.374 5.125 4.740 0.018 0.000 0.258 204 N C -1.575 173.936 175.510 0.001 0.000 1.261 204 N CA -0.134 52.919 53.050 0.004 0.000 0.845 204 N CB 0.563 39.047 38.487 -0.005 0.000 1.064 204 N HN 0.441 nan 8.380 nan 0.000 0.471 205 P HA 0.189 nan 4.420 nan 0.000 0.234 205 P C 0.068 177.346 177.300 -0.036 0.000 1.799 205 P CA -0.359 62.736 63.100 -0.009 0.000 1.118 205 P CB 0.901 32.602 31.700 0.000 0.000 1.827 206 R N 2.013 122.497 120.500 -0.027 0.000 2.056 206 R HA -0.019 4.332 4.340 0.018 0.000 0.227 206 R C -0.229 176.046 176.300 -0.041 0.000 1.149 206 R CA 1.121 57.201 56.100 -0.034 0.000 0.937 206 R CB -0.108 30.179 30.300 -0.023 0.000 0.835 206 R HN 0.307 nan 8.270 nan 0.000 0.430 207 D N 1.964 122.346 120.400 -0.029 0.000 2.422 207 D HA 0.067 4.718 4.640 0.018 0.000 0.227 207 D C -0.357 175.922 176.300 -0.036 0.000 1.190 207 D CA 0.030 54.013 54.000 -0.028 0.000 0.905 207 D CB 0.861 41.654 40.800 -0.013 0.000 1.034 207 D HN 0.067 nan 8.370 nan 0.000 0.507 208 M N 2.303 121.862 119.600 -0.068 0.000 2.249 208 M HA 0.201 4.692 4.480 0.018 0.000 0.351 208 M C -0.080 176.180 176.300 -0.066 0.000 1.180 208 M CA -0.192 55.044 55.300 -0.106 0.000 1.127 208 M CB 0.974 33.454 32.600 -0.200 0.000 1.546 208 M HN 0.133 nan 8.290 nan 0.000 0.461 209 R N 2.914 123.388 120.500 -0.044 0.000 2.637 209 R HA 0.710 5.061 4.340 0.018 0.000 0.291 209 R C -1.185 175.074 176.300 -0.068 0.000 0.963 209 R CA -0.602 55.490 56.100 -0.013 0.000 0.901 209 R CB 1.302 31.634 30.300 0.053 0.000 1.160 209 R HN 0.802 nan 8.270 nan 0.000 0.457 210 R N 2.272 122.745 120.500 -0.044 0.000 2.854 210 R HA 0.476 4.827 4.340 0.018 0.000 0.271 210 R C -1.172 175.186 176.300 0.096 0.000 0.994 210 R CA -0.758 55.289 56.100 -0.088 0.000 0.945 210 R CB 1.302 31.568 30.300 -0.057 0.000 1.194 210 R HN 0.304 nan 8.270 nan 0.000 0.476 211 F N 0.461 120.410 119.950 -0.002 0.000 2.483 211 F HA 0.491 5.029 4.527 0.018 0.000 0.329 211 F C 0.278 176.026 175.800 -0.087 0.000 1.064 211 F CA -0.966 57.006 58.000 -0.047 0.000 0.986 211 F CB 1.349 40.307 39.000 -0.070 0.000 1.218 211 F HN 0.206 nan 8.300 nan 0.000 0.484 212 Q N 0.239 120.102 119.800 0.106 0.000 2.421 212 Q HA 0.587 4.938 4.340 0.018 0.000 0.280 212 Q C -1.576 174.380 176.000 -0.074 0.000 1.085 212 Q CA -1.071 54.709 55.803 -0.038 0.000 0.807 212 Q CB 3.376 32.077 28.738 -0.061 0.000 1.405 212 Q HN 0.341 nan 8.270 nan 0.000 0.419 213 V N 2.082 121.903 119.914 -0.155 0.000 2.432 213 V HA 0.310 4.441 4.120 0.018 0.000 0.275 213 V C -0.201 175.848 176.094 -0.075 0.000 1.043 213 V CA -0.515 61.706 62.300 -0.132 0.000 0.925 213 V CB 1.275 32.957 31.823 -0.235 0.000 0.985 213 V HN 0.476 nan 8.190 nan 0.000 0.466 214 V N 5.742 125.633 119.914 -0.038 0.000 2.483 214 V HA 0.569 4.700 4.120 0.018 0.000 0.295 214 V C -0.007 176.064 176.094 -0.039 0.000 1.035 214 V CA -0.618 61.673 62.300 -0.015 0.000 0.896 214 V CB 1.849 33.648 31.823 -0.040 0.000 0.986 214 V HN 0.751 nan 8.190 nan 0.000 0.447 215 V N 1.807 121.686 119.914 -0.058 0.000 2.667 215 V HA 1.050 5.181 4.120 0.018 0.000 0.308 215 V C -0.163 175.774 176.094 -0.261 0.000 1.048 215 V CA -0.309 61.854 62.300 -0.229 0.000 0.928 215 V CB 1.521 33.226 31.823 -0.196 0.000 1.004 215 V HN 1.141 nan 8.190 nan 0.000 0.444 216 S N 0.895 116.354 115.700 -0.403 0.000 2.565 216 S HA 0.395 4.876 4.470 0.018 0.000 0.274 216 S C 0.353 174.871 174.600 -0.135 0.000 1.144 216 S CA 0.018 58.094 58.200 -0.207 0.000 0.849 216 S CB 1.253 64.389 63.200 -0.106 0.000 1.103 216 S HN 1.635 nan 8.310 nan 0.000 0.455 217 T N -0.963 113.611 114.554 0.033 0.000 3.118 217 T HA 0.248 4.609 4.350 0.018 0.000 0.260 217 T C 0.889 175.759 174.700 0.283 0.000 1.139 217 T CA 0.965 63.182 62.100 0.196 0.000 1.085 217 T CB -0.931 68.056 68.868 0.197 0.000 0.934 217 T HN 1.200 nan 8.240 nan 0.000 0.518 218 T N -1.927 112.686 114.554 0.097 0.000 2.908 218 T HA 0.586 4.947 4.350 0.018 0.000 0.290 218 T C 0.861 175.200 174.700 -0.601 0.000 1.034 218 T CA -0.624 61.388 62.100 -0.147 0.000 1.010 218 T CB 1.970 70.778 68.868 -0.100 0.000 1.068 218 T HN -0.155 nan 8.240 nan 0.000 0.481 219 V N 1.106 120.393 119.914 -1.044 0.000 2.809 219 V HA 0.040 4.171 4.120 0.018 0.000 0.256 219 V C 0.983 176.839 176.094 -0.397 0.000 1.080 219 V CA 1.113 62.845 62.300 -0.947 0.000 1.102 219 V CB -0.964 30.366 31.823 -0.822 0.000 0.705 219 V HN 0.952 nan 8.190 nan 0.000 0.475 220 N N 0.879 119.415 118.700 -0.274 0.000 2.405 220 N HA 0.062 4.813 4.740 0.018 0.000 0.260 220 N C 0.104 175.540 175.510 -0.123 0.000 1.152 220 N CA 0.603 53.561 53.050 -0.153 0.000 0.948 220 N CB 1.255 39.681 38.487 -0.102 0.000 1.111 220 N HN 0.248 nan 8.380 nan 0.000 0.485 221 V N 0.108 119.961 119.914 -0.103 0.000 2.887 221 V HA 0.427 4.558 4.120 0.018 0.000 0.370 221 V C 0.057 176.118 176.094 -0.055 0.000 1.322 221 V CA -0.326 61.926 62.300 -0.081 0.000 1.267 221 V CB 0.396 32.169 31.823 -0.082 0.000 1.344 221 V HN 0.335 nan 8.190 nan 0.000 0.573 222 D N 1.076 121.451 120.400 -0.042 0.000 2.423 222 D HA 0.283 4.934 4.640 0.018 0.000 0.208 222 D C 1.383 177.677 176.300 -0.009 0.000 1.068 222 D CA 1.301 55.286 54.000 -0.026 0.000 0.860 222 D CB 1.595 42.380 40.800 -0.025 0.000 0.992 222 D HN 0.599 nan 8.370 nan 0.000 0.504 223 G N -1.045 107.756 108.800 0.002 0.000 3.306 223 G HA2 0.045 4.016 3.960 0.018 0.000 0.202 223 G HA3 0.045 4.016 3.960 0.018 0.000 0.202 223 G C -0.260 174.671 174.900 0.051 0.000 1.673 223 G CA -0.294 44.827 45.100 0.035 0.000 0.776 223 G HN 0.110 nan 8.290 nan 0.000 0.740 224 H N 0.196 119.265 119.070 -0.001 0.000 2.652 224 H HA 0.445 5.012 4.556 0.019 0.000 0.349 224 H C -0.466 174.866 175.328 0.006 0.000 1.099 224 H CA 0.467 56.520 56.048 0.009 0.000 1.417 224 H CB 1.093 30.865 29.762 0.017 0.000 1.457 224 H HN 0.287 nan 8.280 nan 0.000 0.568 225 V N 2.569 122.091 119.914 -0.653 0.000 3.159 225 V HA 0.215 4.346 4.120 0.018 0.000 0.308 225 V C 0.777 176.631 176.094 -0.400 0.000 1.190 225 V CA -0.975 61.108 62.300 -0.362 0.000 1.037 225 V CB 1.811 33.519 31.823 -0.191 0.000 1.060 225 V HN 0.713 nan 8.190 nan 0.000 0.437 226 L N 0.824 121.961 121.223 -0.143 0.000 2.072 226 L HA 0.534 4.885 4.340 0.018 0.000 0.205 226 L C 1.036 177.920 176.870 0.025 0.000 1.079 226 L CA 1.923 56.755 54.840 -0.013 0.000 0.752 226 L CB 0.061 42.154 42.059 0.058 0.000 0.906 226 L HN 1.057 nan 8.230 nan 0.000 0.436 227 A N -1.317 121.520 122.820 0.028 0.000 2.590 227 A HA 0.585 4.916 4.320 0.018 0.000 0.294 227 A C -1.546 176.161 177.584 0.205 0.000 1.046 227 A CA -0.462 51.661 52.037 0.143 0.000 0.684 227 A CB 1.288 20.402 19.000 0.190 0.000 1.279 227 A HN -0.225 nan 8.150 nan 0.000 0.415 228 V N 2.149 122.192 119.914 0.215 0.000 2.531 228 V HA 0.622 4.753 4.120 0.018 0.000 0.301 228 V C 0.796 176.811 176.094 -0.132 0.000 1.034 228 V CA 0.020 62.363 62.300 0.072 0.000 0.865 228 V CB 1.716 33.533 31.823 -0.009 0.000 0.995 228 V HN 1.380 nan 8.190 nan 0.000 0.424 229 S N 3.265 118.633 115.700 -0.552 0.000 2.626 229 S HA 0.310 4.791 4.470 0.018 0.000 0.257 229 S C -0.095 174.204 174.600 -0.502 0.000 1.288 229 S CA -0.618 56.908 58.200 -1.125 0.000 0.980 229 S CB 0.606 63.056 63.200 -1.250 0.000 0.975 229 S HN 0.658 nan 8.310 nan 0.000 0.577 230 D N 0.884 121.020 120.400 -0.440 0.000 2.384 230 D HA 0.296 4.947 4.640 0.018 0.000 0.244 230 D C -0.044 176.144 176.300 -0.186 0.000 1.251 230 D CA -0.151 53.712 54.000 -0.229 0.000 0.961 230 D CB 0.007 40.707 40.800 -0.167 0.000 1.116 230 D HN 0.516 nan 8.370 nan 0.000 0.484 231 N N 0.275 118.907 118.700 -0.113 0.000 2.508 231 N HA 0.200 4.951 4.740 0.018 0.000 0.264 231 N C -0.355 175.110 175.510 -0.075 0.000 1.216 231 N CA 0.108 53.112 53.050 -0.076 0.000 0.943 231 N CB 0.501 38.956 38.487 -0.052 0.000 1.113 231 N HN 0.355 nan 8.380 nan 0.000 0.447 232 M N 2.555 122.119 119.600 -0.059 0.000 2.204 232 M HA 0.359 4.850 4.480 0.018 0.000 0.293 232 M C -1.671 174.585 176.300 -0.074 0.000 0.994 232 M CA -0.746 54.506 55.300 -0.080 0.000 0.925 232 M CB 1.155 33.657 32.600 -0.164 0.000 1.577 232 M HN 0.485 nan 8.290 nan 0.000 0.439 233 F N 6.345 126.159 119.950 -0.226 0.000 2.411 233 F HA 0.640 5.177 4.527 0.016 0.000 0.355 233 F C -1.331 174.318 175.800 -0.252 0.000 1.117 233 F CA -0.738 57.092 58.000 -0.284 0.000 1.139 233 F CB 0.833 39.719 39.000 -0.189 0.000 1.120 233 F HN 0.307 nan 8.300 nan 0.000 0.493 234 V N 6.352 125.782 119.914 -0.806 0.000 2.448 234 V HA 0.408 4.539 4.120 0.018 0.000 0.295 234 V C -0.606 174.976 176.094 -0.853 0.000 1.025 234 V CA -0.546 61.318 62.300 -0.727 0.000 0.859 234 V CB 1.195 32.804 31.823 -0.356 0.000 0.988 234 V HN 0.937 nan 8.190 nan 0.000 0.431 235 H N 2.076 120.691 119.070 -0.759 0.000 2.960 235 H HA 0.661 5.227 4.556 0.017 0.000 0.303 235 H C -0.570 174.587 175.328 -0.284 0.000 1.412 235 H CA -1.095 54.609 56.048 -0.573 0.000 1.227 235 H CB 1.440 30.778 29.762 -0.707 0.000 1.912 235 H HN 0.360 nan 8.280 nan 0.000 0.583 236 N N 0.431 119.101 118.700 -0.050 0.000 2.723 236 N HA 0.161 4.912 4.740 0.018 0.000 0.290 236 N C -1.579 174.000 175.510 0.115 0.000 1.882 236 N CA -0.366 52.672 53.050 -0.021 0.000 0.851 236 N CB 0.037 38.506 38.487 -0.029 0.000 1.234 236 N HN 0.669 nan 8.380 nan 0.000 0.491 237 N N -0.212 118.675 118.700 0.311 0.000 2.519 237 N HA 0.128 4.879 4.740 0.018 0.000 0.286 237 N C 0.700 176.337 175.510 0.211 0.000 1.079 237 N CA -0.333 52.848 53.050 0.218 0.000 0.878 237 N CB 1.322 39.901 38.487 0.153 0.000 1.375 237 N HN 0.116 nan 8.380 nan 0.000 0.514 238 S N 3.128 118.905 115.700 0.127 0.000 2.453 238 S HA -0.028 4.453 4.470 0.018 0.000 0.231 238 S C 0.910 175.571 174.600 0.101 0.000 1.005 238 S CA 0.803 59.069 58.200 0.111 0.000 0.949 238 S CB -0.090 63.152 63.200 0.070 0.000 0.774 238 S HN 0.597 nan 8.310 nan 0.000 0.510 239 K N 0.263 120.712 120.400 0.082 0.000 2.404 239 K HA 0.159 4.490 4.320 0.018 0.000 0.194 239 K C 0.250 176.872 176.600 0.037 0.000 1.023 239 K CA -0.093 56.222 56.287 0.048 0.000 1.094 239 K CB -0.114 32.400 32.500 0.024 0.000 0.841 239 K HN 0.580 nan 8.250 nan 0.000 0.523 240 H N 0.111 119.153 119.070 -0.047 0.000 3.107 240 H HA 0.088 4.654 4.556 0.017 0.000 0.301 240 H C 1.218 176.517 175.328 -0.049 0.000 0.981 240 H CA 1.547 57.525 56.048 -0.116 0.000 1.443 240 H CB 0.273 29.812 29.762 -0.372 0.000 1.479 240 H HN 0.379 nan 8.280 nan 0.000 0.564 241 G N 4.024 112.600 108.800 -0.373 0.000 2.232 241 G HA2 -0.239 3.732 3.960 0.018 0.000 0.226 241 G HA3 -0.239 3.732 3.960 0.018 0.000 0.226 241 G C 0.278 175.119 174.900 -0.100 0.000 0.996 241 G CA 0.005 44.993 45.100 -0.186 0.000 0.626 241 G HN 0.704 nan 8.290 nan 0.000 0.509 242 R N 0.933 121.388 120.500 -0.075 0.000 2.500 242 R HA 0.598 4.949 4.340 0.018 0.000 0.275 242 R C 0.974 177.238 176.300 -0.061 0.000 1.051 242 R CA -0.401 55.672 56.100 -0.046 0.000 1.088 242 R CB 0.808 31.095 30.300 -0.020 0.000 1.063 242 R HN 0.560 nan 8.270 nan 0.000 0.511 243 R N 0.863 121.336 120.500 -0.045 0.000 2.577 243 R HA 0.423 4.774 4.340 0.018 0.000 0.269 243 R C -0.531 175.749 176.300 -0.034 0.000 1.084 243 R CA -0.429 55.645 56.100 -0.044 0.000 1.163 243 R CB 0.712 30.991 30.300 -0.034 0.000 1.100 243 R HN 0.615 nan 8.270 nan 0.000 0.547 244 A N 2.369 125.170 122.820 -0.032 0.000 2.511 244 A HA 0.145 4.476 4.320 0.018 0.000 0.242 244 A C 0.052 177.626 177.584 -0.017 0.000 1.069 244 A CA -0.284 51.740 52.037 -0.022 0.000 0.763 244 A CB 0.237 19.225 19.000 -0.019 0.000 1.001 244 A HN 0.740 nan 8.150 nan 0.000 0.498 245 R N 1.131 121.622 120.500 -0.015 0.000 2.553 245 R HA 0.348 4.699 4.340 0.018 0.000 0.263 245 R C 0.717 177.009 176.300 -0.013 0.000 1.066 245 R CA -0.698 55.393 56.100 -0.016 0.000 1.135 245 R CB 0.404 30.693 30.300 -0.019 0.000 1.148 245 R HN 0.857 nan 8.270 nan 0.000 0.558 246 R N 2.070 122.561 120.500 -0.014 0.000 2.547 246 R HA -0.094 4.257 4.340 0.018 0.000 0.269 246 R C -0.432 175.856 176.300 -0.021 0.000 0.968 246 R CA 0.814 56.905 56.100 -0.014 0.000 1.101 246 R CB -0.131 30.151 30.300 -0.031 0.000 0.898 246 R HN 0.601 nan 8.270 nan 0.000 0.416 247 L N 1.582 122.801 121.223 -0.008 0.000 3.110 247 L HA 0.217 4.568 4.340 0.018 0.000 0.266 247 L C -0.263 176.590 176.870 -0.029 0.000 1.257 247 L CA -0.297 54.534 54.840 -0.016 0.000 1.038 247 L CB 0.347 42.413 42.059 0.011 0.000 1.395 247 L HN 0.720 nan 8.230 nan 0.000 0.566 248 D N 0.814 121.183 120.400 -0.051 0.000 2.392 248 D HA 0.238 4.889 4.640 0.018 0.000 0.228 248 D C -1.795 174.334 176.300 -0.285 0.000 1.074 248 D CA -1.947 51.990 54.000 -0.106 0.000 0.838 248 D CB 2.217 43.038 40.800 0.035 0.000 1.067 248 D HN -0.121 nan 8.370 nan 0.000 0.511 249 P HA -0.103 nan 4.420 nan 0.000 0.222 249 P C 1.256 178.217 177.300 -0.565 0.000 1.147 249 P CA 0.826 63.519 63.100 -0.678 0.000 0.790 249 P CB 0.241 31.214 31.700 -1.211 0.000 0.780 250 S N -0.799 114.589 115.700 -0.520 0.000 2.461 250 S HA -0.072 4.409 4.470 0.018 0.000 0.228 250 S C 1.755 176.254 174.600 -0.168 0.000 1.005 250 S CA 0.694 58.743 58.200 -0.253 0.000 0.942 250 S CB -0.853 62.374 63.200 0.046 0.000 0.776 250 S HN 0.198 nan 8.310 nan 0.000 0.514 251 E N 1.134 121.269 120.200 -0.109 0.000 2.285 251 E HA 0.136 4.497 4.350 0.018 0.000 0.194 251 E C 2.184 178.728 176.600 -0.092 0.000 0.997 251 E CA 0.706 57.069 56.400 -0.063 0.000 0.845 251 E CB -0.187 29.497 29.700 -0.026 0.000 0.782 251 E HN 0.743 nan 8.360 nan 0.000 0.491 252 A N 1.168 123.908 122.820 -0.133 0.000 1.903 252 A HA 0.317 4.648 4.320 0.018 0.000 0.213 252 A C 1.177 178.686 177.584 -0.124 0.000 1.185 252 A CA 0.964 52.928 52.037 -0.122 0.000 0.628 252 A CB 0.335 19.250 19.000 -0.141 0.000 0.830 252 A HN 0.162 nan 8.150 nan 0.000 0.446 253 A N -0.553 122.172 122.820 -0.159 0.000 2.442 253 A HA 0.557 4.888 4.320 0.018 0.000 0.284 253 A C -0.352 177.114 177.584 -0.197 0.000 1.058 253 A CA -0.368 51.578 52.037 -0.152 0.000 0.738 253 A CB 0.358 19.275 19.000 -0.139 0.000 1.242 253 A HN 0.080 nan 8.150 nan 0.000 0.421 254 T N 5.903 120.328 114.554 -0.214 0.000 2.853 254 T HA 0.395 4.756 4.350 0.018 0.000 0.298 254 T C -2.143 172.384 174.700 -0.288 0.000 0.978 254 T CA -0.132 61.764 62.100 -0.340 0.000 1.152 254 T CB 0.273 68.975 68.868 -0.276 0.000 0.914 254 T HN 0.558 nan 8.240 nan 0.000 0.539 255 P HA 0.397 nan 4.420 nan 0.000 0.276 255 P C -0.760 176.502 177.300 -0.063 0.000 1.244 255 P CA -0.580 62.442 63.100 -0.130 0.000 0.801 255 P CB 0.772 32.526 31.700 0.091 0.000 1.006 256 C N 3.220 122.506 119.300 -0.023 0.000 2.701 256 C HA 0.583 5.054 4.460 0.018 0.000 0.336 256 C C -0.779 174.264 174.990 0.088 0.000 1.123 256 C CA -0.589 58.428 59.018 -0.002 0.000 1.326 256 C CB -0.004 27.681 27.740 -0.091 0.000 1.833 256 C HN 0.466 nan 8.230 nan 0.000 0.473 257 I N 5.961 126.611 120.570 0.132 0.000 2.339 257 I HA 0.381 4.562 4.170 0.018 0.000 0.290 257 I C 0.613 176.781 176.117 0.085 0.000 0.994 257 I CA -0.068 61.330 61.300 0.164 0.000 1.191 257 I CB 1.622 39.702 38.000 0.134 0.000 1.343 257 I HN 0.717 nan 8.210 nan 0.000 0.458 258 K N 4.412 124.862 120.400 0.083 0.000 2.370 258 K HA 0.502 4.834 4.320 0.018 0.000 0.194 258 K C 0.148 176.776 176.600 0.047 0.000 1.070 258 K CA 0.073 56.387 56.287 0.045 0.000 0.998 258 K CB 1.153 33.667 32.500 0.024 0.000 0.911 258 K HN 0.713 nan 8.250 nan 0.000 0.533 259 A N 0.676 123.539 122.820 0.072 0.000 2.608 259 A HA 0.569 4.900 4.320 0.018 0.000 0.292 259 A C -1.098 176.531 177.584 0.074 0.000 1.066 259 A CA -0.660 51.413 52.037 0.059 0.000 0.676 259 A CB 0.877 19.906 19.000 0.048 0.000 1.277 259 A HN 0.109 nan 8.150 nan 0.000 0.413 260 I N 1.144 121.753 120.570 0.065 0.000 3.376 260 I HA 0.119 4.300 4.170 0.018 0.000 0.326 260 I C 0.626 176.808 176.117 0.109 0.000 1.538 260 I CA 0.104 61.455 61.300 0.084 0.000 0.989 260 I CB 0.869 38.914 38.000 0.075 0.000 1.413 260 I HN 0.572 nan 8.210 nan 0.000 0.547 261 S N 2.923 118.670 115.700 0.078 0.000 2.533 261 S HA 0.278 4.759 4.470 0.018 0.000 0.282 261 S C -2.306 172.345 174.600 0.084 0.000 1.304 261 S CA -0.699 57.542 58.200 0.068 0.000 1.063 261 S CB 0.494 63.716 63.200 0.038 0.000 0.881 261 S HN 0.014 nan 8.310 nan 0.000 0.493 262 P HA 0.227 nan 4.420 nan 0.000 0.271 262 P C -0.105 177.274 177.300 0.131 0.000 1.216 262 P CA -0.233 62.913 63.100 0.076 0.000 0.771 262 P CB 0.887 32.626 31.700 0.066 0.000 0.864 263 S N 0.901 116.589 115.700 -0.020 0.000 2.528 263 S HA -0.000 4.481 4.470 0.018 0.000 0.219 263 S C 0.568 174.774 174.600 -0.656 0.000 0.985 263 S CA 0.252 58.377 58.200 -0.125 0.000 0.914 263 S CB -0.382 62.741 63.200 -0.130 0.000 0.776 263 S HN 0.662 nan 8.310 nan 0.000 0.526 264 E N -0.485 119.302 120.200 -0.689 0.000 2.412 264 E HA 0.677 5.038 4.350 0.018 0.000 0.279 264 E C -0.662 175.571 176.600 -0.612 0.000 0.984 264 E CA -1.223 54.526 56.400 -1.085 0.000 0.788 264 E CB 1.549 30.851 29.700 -0.663 0.000 1.277 264 E HN 0.094 nan 8.360 nan 0.000 0.455 265 G N 0.511 108.989 108.800 -0.538 0.000 2.550 265 G HA2 0.394 4.365 3.960 0.018 0.000 0.293 265 G HA3 0.394 4.365 3.960 0.018 0.000 0.293 265 G C -1.862 172.939 174.900 -0.166 0.000 1.402 265 G CA -1.147 43.787 45.100 -0.277 0.000 0.784 265 G HN 0.446 nan 8.290 nan 0.000 0.482 266 W N -0.149 121.253 121.300 0.170 0.000 2.170 266 W HA 0.418 5.089 4.660 0.018 0.000 0.336 266 W C 1.738 178.435 176.519 0.297 0.000 1.283 266 W CA 0.246 57.702 57.345 0.185 0.000 1.224 266 W CB 1.259 30.784 29.460 0.108 0.000 1.132 266 W HN 0.510 nan 8.180 nan 0.000 0.571 267 T N 0.757 115.635 114.554 0.539 0.000 3.007 267 T HA -0.161 4.200 4.350 0.018 0.000 0.270 267 T C 1.646 176.424 174.700 0.130 0.000 1.107 267 T CA 1.965 64.232 62.100 0.279 0.000 1.118 267 T CB -0.206 68.742 68.868 0.133 0.000 0.889 267 T HN 0.524 nan 8.240 nan 0.000 0.506 268 T N 0.611 115.278 114.554 0.188 0.000 2.665 268 T HA 0.179 4.540 4.350 0.018 0.000 0.268 268 T C 1.264 176.013 174.700 0.080 0.000 1.035 268 T CA 1.074 63.234 62.100 0.099 0.000 1.151 268 T CB -0.960 67.974 68.868 0.109 0.000 0.862 268 T HN 0.830 nan 8.240 nan 0.000 0.438 269 G N -0.488 108.411 108.800 0.165 0.000 2.756 269 G HA2 0.320 4.291 3.960 0.018 0.000 0.678 269 G HA3 0.320 4.291 3.960 0.018 0.000 0.678 269 G C 0.694 175.629 174.900 0.058 0.000 1.349 269 G CA -0.258 44.905 45.100 0.105 0.000 0.847 269 G HN 1.408 nan 8.290 nan 0.000 0.548 270 G N -1.839 106.960 108.800 -0.002 0.000 2.175 270 G HA2 0.287 4.258 3.960 0.018 0.000 0.244 270 G HA3 0.287 4.258 3.960 0.018 0.000 0.244 270 G C 0.975 175.877 174.900 0.004 0.000 0.982 270 G CA 1.188 46.273 45.100 -0.023 0.000 0.641 270 G HN 2.597 nan 8.290 nan 0.000 0.527 271 A N 0.198 123.038 122.820 0.034 0.000 2.388 271 A HA 0.668 4.999 4.320 0.018 0.000 0.257 271 A C 0.668 178.257 177.584 0.008 0.000 1.095 271 A CA 0.927 52.991 52.037 0.045 0.000 0.791 271 A CB 0.461 19.511 19.000 0.082 0.000 1.029 271 A HN 0.697 nan 8.150 nan 0.000 0.489 272 T N 2.895 117.466 114.554 0.029 0.000 2.739 272 T HA 0.433 4.794 4.350 0.018 0.000 0.298 272 T C 0.485 175.214 174.700 0.048 0.000 0.929 272 T CA -0.132 61.992 62.100 0.040 0.000 1.014 272 T CB -0.388 68.513 68.868 0.056 0.000 0.914 272 T HN 0.755 nan 8.240 nan 0.000 0.509 273 V N 2.575 122.508 119.914 0.032 0.000 3.262 273 V HA 0.725 4.856 4.120 0.018 0.000 0.313 273 V C 0.042 176.177 176.094 0.069 0.000 1.070 273 V CA -1.063 61.278 62.300 0.069 0.000 1.049 273 V CB 1.432 33.298 31.823 0.070 0.000 1.157 273 V HN 0.804 nan 8.190 nan 0.000 0.454 274 I N 1.116 121.734 120.570 0.081 0.000 2.571 274 I HA 0.499 4.680 4.170 0.018 0.000 0.286 274 I C -1.363 174.791 176.117 0.061 0.000 1.134 274 I CA -0.716 60.619 61.300 0.057 0.000 1.052 274 I CB 1.426 39.461 38.000 0.058 0.000 1.237 274 I HN 0.657 nan 8.210 nan 0.000 0.435 275 I N 8.379 128.960 120.570 0.019 0.000 2.337 275 I HA 0.303 4.484 4.170 0.018 0.000 0.291 275 I C -0.133 176.080 176.117 0.159 0.000 1.046 275 I CA 0.148 61.466 61.300 0.030 0.000 1.324 275 I CB 0.867 38.798 38.000 -0.115 0.000 1.409 275 I HN 0.376 nan 8.210 nan 0.000 0.494 276 I N 5.853 126.553 120.570 0.215 0.000 2.392 276 I HA 0.757 4.938 4.170 0.018 0.000 0.295 276 I C 0.772 177.079 176.117 0.316 0.000 0.985 276 I CA 0.125 61.592 61.300 0.278 0.000 1.221 276 I CB 1.375 39.461 38.000 0.144 0.000 1.366 276 I HN 0.757 nan 8.210 nan 0.000 0.467 277 G N 4.517 113.465 108.800 0.246 0.000 2.450 277 G HA2 0.302 4.273 3.960 0.018 0.000 0.273 277 G HA3 0.302 4.273 3.960 0.018 0.000 0.273 277 G C -2.080 172.593 174.900 -0.378 0.000 1.221 277 G CA -0.488 44.550 45.100 -0.104 0.000 0.900 277 G HN 0.407 nan 8.290 nan 0.000 0.483 278 D N 0.569 120.621 120.400 -0.579 0.000 2.527 278 D HA 0.430 5.082 4.640 0.018 0.000 0.233 278 D C -0.371 175.518 176.300 -0.686 0.000 1.063 278 D CA -0.426 53.301 54.000 -0.455 0.000 0.880 278 D CB 1.708 42.422 40.800 -0.143 0.000 1.457 278 D HN 0.409 nan 8.370 nan 0.000 0.475 279 N N 0.470 118.845 118.700 -0.541 0.000 2.780 279 N HA -0.181 4.570 4.740 0.018 0.000 0.248 279 N C -0.664 174.790 175.510 -0.094 0.000 1.102 279 N CA 0.536 53.418 53.050 -0.280 0.000 0.697 279 N CB -1.470 36.907 38.487 -0.184 0.000 1.028 279 N HN 0.260 nan 8.380 nan 0.000 0.554 280 F N 1.081 120.992 119.950 -0.065 0.000 2.418 280 F HA 0.541 5.079 4.527 0.018 0.000 0.341 280 F C 1.121 176.933 175.800 0.019 0.000 1.120 280 F CA -0.678 57.276 58.000 -0.076 0.000 1.232 280 F CB 0.235 39.166 39.000 -0.115 0.000 1.175 280 F HN 0.080 nan 8.300 nan 0.000 0.569 281 F N -1.409 118.598 119.950 0.095 0.000 2.645 281 F HA 0.407 4.946 4.527 0.019 0.000 0.310 281 F C -0.679 175.112 175.800 -0.014 0.000 1.102 281 F CA -1.604 56.390 58.000 -0.009 0.000 0.952 281 F CB 0.659 39.607 39.000 -0.087 0.000 1.326 281 F HN 0.305 nan 8.300 nan 0.000 0.456 282 D N 1.063 121.554 120.400 0.152 0.000 2.451 282 D HA 0.362 5.013 4.640 0.018 0.000 0.254 282 D C 1.115 177.501 176.300 0.144 0.000 1.204 282 D CA 2.392 56.436 54.000 0.074 0.000 0.896 282 D CB 0.908 41.764 40.800 0.095 0.000 1.136 282 D HN 1.096 nan 8.370 nan 0.000 0.499 283 G N 3.104 111.921 108.800 0.028 0.000 2.218 283 G HA2 -0.254 3.717 3.960 0.018 0.000 0.216 283 G HA3 -0.254 3.717 3.960 0.018 0.000 0.216 283 G C 0.325 175.315 174.900 0.149 0.000 0.994 283 G CA 0.069 45.275 45.100 0.177 0.000 0.637 283 G HN 0.563 nan 8.290 nan 0.000 0.505 284 L N 1.940 122.985 121.223 -0.296 0.000 2.453 284 L HA 0.581 4.932 4.340 0.018 0.000 0.272 284 L C 0.488 177.259 176.870 -0.166 0.000 1.182 284 L CA 0.278 54.908 54.840 -0.350 0.000 0.858 284 L CB 0.575 42.139 42.059 -0.826 0.000 1.120 284 L HN 0.401 nan 8.230 nan 0.000 0.474 285 Q N 3.293 123.061 119.800 -0.054 0.000 2.235 285 Q HA 0.596 4.947 4.340 0.018 0.000 0.256 285 Q C -1.161 174.798 176.000 -0.068 0.000 0.951 285 Q CA -0.927 54.835 55.803 -0.068 0.000 0.890 285 Q CB 2.229 30.945 28.738 -0.038 0.000 1.279 285 Q HN 0.537 nan 8.270 nan 0.000 0.444 286 V N 3.054 122.934 119.914 -0.057 0.000 2.435 286 V HA 0.414 4.545 4.120 0.018 0.000 0.290 286 V C -0.342 175.807 176.094 0.092 0.000 1.030 286 V CA -0.693 61.606 62.300 -0.000 0.000 0.881 286 V CB 1.358 33.198 31.823 0.028 0.000 0.983 286 V HN 0.657 nan 8.190 nan 0.000 0.445 287 I N 4.680 125.290 120.570 0.067 0.000 2.382 287 I HA 0.408 4.589 4.170 0.018 0.000 0.285 287 I C -0.750 175.421 176.117 0.090 0.000 1.007 287 I CA -0.120 61.237 61.300 0.095 0.000 1.142 287 I CB 1.402 39.416 38.000 0.022 0.000 1.289 287 I HN 0.502 nan 8.210 nan 0.000 0.453 288 F N 4.571 124.516 119.950 -0.008 0.000 2.371 288 F HA 0.465 5.003 4.527 0.018 0.000 0.363 288 F C 1.401 177.229 175.800 0.046 0.000 1.122 288 F CA 0.458 58.470 58.000 0.020 0.000 1.129 288 F CB 1.248 40.255 39.000 0.011 0.000 1.173 288 F HN 0.805 nan 8.300 nan 0.000 0.489 289 G N 2.740 111.615 108.800 0.126 0.000 2.675 289 G HA2 -0.428 3.543 3.960 0.018 0.000 0.312 289 G HA3 -0.428 3.543 3.960 0.018 0.000 0.312 289 G C 1.048 175.990 174.900 0.071 0.000 1.186 289 G CA 0.781 45.941 45.100 0.101 0.000 0.965 289 G HN 0.785 nan 8.290 nan 0.000 0.548 290 T N -2.403 112.196 114.554 0.075 0.000 3.003 290 T HA 0.601 4.962 4.350 0.018 0.000 0.261 290 T C 0.848 175.581 174.700 0.056 0.000 1.003 290 T CA 1.121 63.252 62.100 0.051 0.000 0.917 290 T CB 0.393 69.284 68.868 0.038 0.000 1.084 290 T HN 0.785 nan 8.240 nan 0.000 0.522 291 M N 3.300 122.949 119.600 0.082 0.000 2.120 291 M HA 0.541 5.032 4.480 0.018 0.000 0.354 291 M C -0.405 175.947 176.300 0.086 0.000 1.287 291 M CA -1.799 53.544 55.300 0.071 0.000 1.103 291 M CB 0.566 33.203 32.600 0.062 0.000 1.623 291 M HN 0.250 nan 8.290 nan 0.000 0.471 292 L N 7.703 128.958 121.223 0.054 0.000 2.490 292 L HA 0.452 4.803 4.340 0.018 0.000 0.274 292 L C -0.763 176.139 176.870 0.054 0.000 1.201 292 L CA 0.166 55.036 54.840 0.049 0.000 0.869 292 L CB 0.288 42.359 42.059 0.020 0.000 1.123 292 L HN 0.650 nan 8.230 nan 0.000 0.484 293 V N 3.127 123.079 119.914 0.062 0.000 2.815 293 V HA 0.502 4.633 4.120 0.018 0.000 0.314 293 V C -0.655 175.479 176.094 0.068 0.000 1.064 293 V CA -1.066 61.257 62.300 0.038 0.000 0.952 293 V CB 1.240 33.025 31.823 -0.065 0.000 1.020 293 V HN 1.022 nan 8.190 nan 0.000 0.439 294 W N 4.479 125.729 121.300 -0.084 0.000 2.381 294 W HA 0.573 5.245 4.660 0.019 0.000 0.321 294 W C 0.317 176.792 176.519 -0.073 0.000 1.407 294 W CA 0.927 58.231 57.345 -0.068 0.000 1.274 294 W CB 0.662 30.083 29.460 -0.066 0.000 1.310 294 W HN 1.036 nan 8.180 nan 0.000 0.551 295 S N 4.175 119.402 115.700 -0.788 0.000 2.667 295 S HA 0.700 5.181 4.470 0.018 0.000 0.292 295 S C -1.162 172.772 174.600 -1.110 0.000 1.126 295 S CA -1.128 56.584 58.200 -0.813 0.000 0.881 295 S CB 2.374 65.326 63.200 -0.414 0.000 1.132 295 S HN 0.682 nan 8.310 nan 0.000 0.492 296 E N -0.158 119.591 120.200 -0.752 0.000 2.372 296 E HA 0.433 4.794 4.350 0.018 0.000 0.279 296 E C -2.072 174.358 176.600 -0.282 0.000 0.946 296 E CA -0.803 55.295 56.400 -0.504 0.000 0.769 296 E CB 1.882 31.306 29.700 -0.459 0.000 1.230 296 E HN 0.610 nan 8.360 nan 0.000 0.442 297 L N 4.725 125.837 121.223 -0.185 0.000 2.281 297 L HA 0.259 4.610 4.340 0.018 0.000 0.285 297 L C 0.075 176.920 176.870 -0.041 0.000 1.074 297 L CA 0.223 55.001 54.840 -0.103 0.000 0.817 297 L CB 0.673 42.696 42.059 -0.060 0.000 1.168 297 L HN 0.736 nan 8.230 nan 0.000 0.434 298 I N 2.806 123.372 120.570 -0.007 0.000 2.364 298 I HA 0.125 4.306 4.170 0.018 0.000 0.241 298 I C 1.038 177.186 176.117 0.052 0.000 1.082 298 I CA 0.947 62.264 61.300 0.029 0.000 1.401 298 I CB -0.141 37.886 38.000 0.045 0.000 1.126 298 I HN 0.703 nan 8.210 nan 0.000 0.429 299 T N -1.252 113.352 114.554 0.084 0.000 2.841 299 T HA 0.331 4.692 4.350 0.018 0.000 0.296 299 T C -2.241 172.516 174.700 0.094 0.000 1.166 299 T CA -1.688 60.467 62.100 0.091 0.000 1.007 299 T CB 1.647 70.589 68.868 0.123 0.000 1.253 299 T HN -0.285 nan 8.240 nan 0.000 0.511 300 P HA -0.091 nan 4.420 nan 0.000 0.218 300 P C 0.757 177.884 177.300 -0.289 0.000 1.146 300 P CA 1.336 64.347 63.100 -0.147 0.000 0.820 300 P CB 0.037 31.541 31.700 -0.327 0.000 0.778 301 H N -2.493 116.604 119.070 0.045 0.000 2.586 301 H HA 0.554 5.121 4.556 0.018 0.000 0.273 301 H C 0.401 175.902 175.328 0.288 0.000 0.997 301 H CA 0.078 56.118 56.048 -0.013 0.000 1.177 301 H CB 0.617 30.359 29.762 -0.034 0.000 1.471 301 H HN 0.014 nan 8.280 nan 0.000 0.538 302 A N 1.295 124.411 122.820 0.494 0.000 2.437 302 A HA 0.584 4.915 4.320 0.018 0.000 0.293 302 A C -0.825 176.831 177.584 0.121 0.000 1.038 302 A CA -0.495 51.733 52.037 0.318 0.000 0.708 302 A CB 1.304 20.412 19.000 0.181 0.000 1.251 302 A HN 0.147 nan 8.150 nan 0.000 0.409 303 I N 1.954 122.462 120.570 -0.103 0.000 2.498 303 I HA 0.491 4.672 4.170 0.018 0.000 0.290 303 I C 0.263 176.291 176.117 -0.148 0.000 1.032 303 I CA -0.611 60.542 61.300 -0.245 0.000 1.073 303 I CB 2.076 39.758 38.000 -0.530 0.000 1.251 303 I HN 0.824 nan 8.210 nan 0.000 0.426 304 R N 5.288 125.715 120.500 -0.122 0.000 2.457 304 R HA 0.820 5.171 4.340 0.018 0.000 0.284 304 R C -1.651 174.609 176.300 -0.067 0.000 1.024 304 R CA -0.326 55.749 56.100 -0.040 0.000 1.025 304 R CB 1.605 31.922 30.300 0.029 0.000 1.063 304 R HN 0.480 nan 8.270 nan 0.000 0.493 305 V N 2.745 122.689 119.914 0.050 0.000 3.087 305 V HA 0.225 4.356 4.120 0.018 0.000 0.306 305 V C -1.092 175.087 176.094 0.140 0.000 1.187 305 V CA -0.959 61.389 62.300 0.080 0.000 0.999 305 V CB 2.413 34.245 31.823 0.016 0.000 1.049 305 V HN 0.742 nan 8.190 nan 0.000 0.431 306 Q N 2.388 122.306 119.800 0.196 0.000 2.398 306 Q HA 0.301 4.652 4.340 0.018 0.000 0.251 306 Q C 0.023 175.903 176.000 -0.200 0.000 0.999 306 Q CA -0.310 55.508 55.803 0.026 0.000 0.874 306 Q CB 1.441 30.202 28.738 0.038 0.000 1.215 306 Q HN 0.993 nan 8.270 nan 0.000 0.470 307 T N 1.641 116.020 114.554 -0.292 0.000 2.822 307 T HA 0.142 4.503 4.350 0.018 0.000 0.288 307 T C -2.128 172.422 174.700 -0.251 0.000 0.991 307 T CA -1.048 60.771 62.100 -0.468 0.000 1.176 307 T CB 0.083 68.755 68.868 -0.326 0.000 0.951 307 T HN 0.267 nan 8.240 nan 0.000 0.526 308 P HA 0.303 nan 4.420 nan 0.000 0.279 308 P C -2.647 174.596 177.300 -0.095 0.000 1.239 308 P CA -2.068 60.943 63.100 -0.148 0.000 0.789 308 P CB -0.232 31.378 31.700 -0.150 0.000 0.933 309 P HA 0.121 nan 4.420 nan 0.000 0.263 309 P C 0.095 177.167 177.300 -0.380 0.000 1.175 309 P CA 0.756 63.749 63.100 -0.178 0.000 0.761 309 P CB 0.389 32.004 31.700 -0.143 0.000 0.794 310 R N 1.745 121.925 120.500 -0.532 0.000 2.855 310 R HA 0.409 4.760 4.340 0.018 0.000 0.266 310 R C 0.824 176.719 176.300 -0.676 0.000 1.034 310 R CA -0.604 55.061 56.100 -0.725 0.000 0.944 310 R CB 1.268 31.027 30.300 -0.901 0.000 1.219 310 R HN 0.552 nan 8.270 nan 0.000 0.474 311 H N 0.876 119.872 119.070 -0.123 0.000 2.800 311 H HA 0.261 4.828 4.556 0.018 0.000 0.257 311 H C 0.156 175.465 175.328 -0.031 0.000 0.967 311 H CA 0.156 56.170 56.048 -0.056 0.000 1.192 311 H CB 1.232 30.970 29.762 -0.039 0.000 1.441 311 H HN 0.167 nan 8.280 nan 0.000 0.461 312 I N 4.484 125.098 120.570 0.073 0.000 2.328 312 I HA 0.262 4.443 4.170 0.018 0.000 0.287 312 I C -2.172 173.976 176.117 0.052 0.000 1.012 312 I CA -2.418 58.920 61.300 0.064 0.000 1.195 312 I CB 0.948 38.989 38.000 0.069 0.000 1.350 312 I HN -0.185 nan 8.210 nan 0.000 0.464 313 P HA 0.366 nan 4.420 nan 0.000 0.266 313 P C 0.285 177.662 177.300 0.128 0.000 1.193 313 P CA 0.320 63.497 63.100 0.128 0.000 0.770 313 P CB 0.684 32.458 31.700 0.124 0.000 0.836 314 G N -0.437 108.464 108.800 0.167 0.000 2.359 314 G HA2 0.134 4.105 3.960 0.018 0.000 0.303 314 G HA3 0.134 4.105 3.960 0.018 0.000 0.303 314 G C -1.378 173.620 174.900 0.164 0.000 1.293 314 G CA -0.862 44.316 45.100 0.130 0.000 0.964 314 G HN 0.403 nan 8.290 nan 0.000 0.531 315 V N -0.251 119.728 119.914 0.109 0.000 2.583 315 V HA 0.554 4.686 4.120 0.018 0.000 0.287 315 V C 0.490 176.674 176.094 0.151 0.000 1.051 315 V CA -0.391 61.971 62.300 0.104 0.000 1.010 315 V CB 1.174 33.026 31.823 0.048 0.000 0.988 315 V HN 0.808 nan 8.190 nan 0.000 0.478 316 V N 3.915 123.948 119.914 0.198 0.000 2.656 316 V HA 0.333 4.464 4.120 0.018 0.000 0.307 316 V C -0.036 176.116 176.094 0.096 0.000 1.051 316 V CA -0.854 61.559 62.300 0.187 0.000 0.893 316 V CB 2.028 34.045 31.823 0.324 0.000 0.999 316 V HN 0.915 nan 8.190 nan 0.000 0.426 317 E N 2.527 122.753 120.200 0.044 0.000 2.324 317 E HA 0.291 4.652 4.350 0.018 0.000 0.271 317 E C -0.784 175.758 176.600 -0.096 0.000 1.028 317 E CA -0.180 56.212 56.400 -0.013 0.000 0.890 317 E CB 1.510 31.210 29.700 0.000 0.000 1.004 317 E HN 0.451 nan 8.360 nan 0.000 0.431 318 V N 3.403 123.210 119.914 -0.177 0.000 2.644 318 V HA 0.377 4.508 4.120 0.018 0.000 0.295 318 V C 0.366 176.362 176.094 -0.162 0.000 1.053 318 V CA -0.278 61.822 62.300 -0.333 0.000 0.987 318 V CB 1.706 33.230 31.823 -0.498 0.000 1.006 318 V HN 0.710 nan 8.190 nan 0.000 0.472 319 T N 4.019 118.488 114.554 -0.142 0.000 2.821 319 T HA 0.652 5.013 4.350 0.018 0.000 0.306 319 T C -1.056 173.635 174.700 -0.015 0.000 1.313 319 T CA -0.550 61.527 62.100 -0.038 0.000 1.012 319 T CB 1.634 70.487 68.868 -0.025 0.000 1.298 319 T HN 0.418 nan 8.240 nan 0.000 0.502 320 L N 1.102 122.358 121.223 0.056 0.000 2.333 320 L HA 0.868 5.219 4.340 0.018 0.000 0.269 320 L C -0.279 176.578 176.870 -0.022 0.000 1.010 320 L CA -0.746 54.141 54.840 0.079 0.000 0.818 320 L CB 2.242 44.447 42.059 0.243 0.000 1.306 320 L HN 0.560 nan 8.230 nan 0.000 0.430 321 S N 0.215 115.881 115.700 -0.056 0.000 2.564 321 S HA 0.701 5.183 4.470 0.018 0.000 0.274 321 S C -1.861 172.734 174.600 -0.009 0.000 1.124 321 S CA -0.639 57.442 58.200 -0.199 0.000 0.869 321 S CB 2.223 65.336 63.200 -0.144 0.000 1.105 321 S HN 0.486 nan 8.310 nan 0.000 0.472 322 Y N 1.406 121.590 120.300 -0.193 0.000 2.436 322 Y HA 0.351 4.912 4.550 0.018 0.000 0.327 322 Y C -0.365 175.543 175.900 0.013 0.000 1.138 322 Y CA -0.713 57.407 58.100 0.033 0.000 1.042 322 Y CB 0.942 39.608 38.460 0.343 0.000 1.302 322 Y HN 0.774 nan 8.280 nan 0.000 0.439 323 K N 4.112 124.233 120.400 -0.465 0.000 3.003 323 K HA -0.250 4.081 4.320 0.018 0.000 0.257 323 K C 0.176 176.717 176.600 -0.097 0.000 0.958 323 K CA 1.307 57.447 56.287 -0.245 0.000 0.707 323 K CB -1.450 30.990 32.500 -0.100 0.000 1.279 323 K HN 0.867 nan 8.250 nan 0.000 0.479 324 S N -2.014 113.613 115.700 -0.121 0.000 3.561 324 S HA -0.194 4.287 4.470 0.018 0.000 0.318 324 S C -0.215 174.322 174.600 -0.104 0.000 1.181 324 S CA 1.511 59.652 58.200 -0.099 0.000 0.916 324 S CB -0.752 62.408 63.200 -0.066 0.000 0.966 324 S HN 0.487 nan 8.310 nan 0.000 0.550 325 K N 1.404 121.704 120.400 -0.167 0.000 2.389 325 K HA 0.329 4.660 4.320 0.018 0.000 0.261 325 K C -0.027 176.161 176.600 -0.686 0.000 1.014 325 K CA -0.222 55.907 56.287 -0.263 0.000 0.920 325 K CB 1.067 33.523 32.500 -0.072 0.000 1.149 325 K HN 0.317 nan 8.250 nan 0.000 0.444 326 Q N 4.046 123.598 119.800 -0.415 0.000 2.288 326 Q HA 0.251 4.602 4.340 0.018 0.000 0.258 326 Q C -1.067 174.752 176.000 -0.302 0.000 0.957 326 Q CA -0.130 55.443 55.803 -0.382 0.000 0.919 326 Q CB 0.523 29.172 28.738 -0.148 0.000 1.185 326 Q HN 0.420 nan 8.270 nan 0.000 0.408 327 F N 1.055 121.042 119.950 0.061 0.000 2.541 327 F HA 0.325 4.863 4.527 0.018 0.000 0.331 327 F C 1.143 176.969 175.800 0.042 0.000 1.057 327 F CA -1.180 56.855 58.000 0.059 0.000 0.975 327 F CB 1.290 40.340 39.000 0.083 0.000 1.246 327 F HN 0.737 nan 8.300 nan 0.000 0.484 328 C N 0.262 119.715 119.300 0.256 0.000 4.784 328 C HA -0.267 4.204 4.460 0.018 0.000 0.261 328 C C 2.492 177.534 174.990 0.087 0.000 1.492 328 C CA 0.882 59.985 59.018 0.141 0.000 1.622 328 C CB -2.335 25.485 27.740 0.133 0.000 1.855 328 C HN 1.056 nan 8.230 nan 0.000 0.662 329 K N 1.121 121.569 120.400 0.080 0.000 2.152 329 K HA -0.098 4.233 4.320 0.018 0.000 0.206 329 K C 1.956 178.579 176.600 0.039 0.000 1.048 329 K CA 2.045 58.359 56.287 0.045 0.000 0.933 329 K CB -0.507 32.014 32.500 0.035 0.000 0.721 329 K HN 0.689 nan 8.250 nan 0.000 0.447 330 G N -0.689 108.139 108.800 0.046 0.000 2.422 330 G HA2 -0.130 3.841 3.960 0.018 0.000 0.218 330 G HA3 -0.130 3.841 3.960 0.018 0.000 0.218 330 G C 0.363 175.280 174.900 0.030 0.000 1.146 330 G CA 1.105 46.227 45.100 0.036 0.000 0.769 330 G HN 0.353 nan 8.290 nan 0.000 0.547 331 T N 2.513 117.088 114.554 0.034 0.000 3.317 331 T HA 0.422 4.783 4.350 0.018 0.000 0.361 331 T C -2.842 171.875 174.700 0.029 0.000 1.499 331 T CA -1.001 61.116 62.100 0.027 0.000 1.529 331 T CB 2.402 71.286 68.868 0.025 0.000 0.997 331 T HN 0.068 nan 8.240 nan 0.000 0.624 332 P HA 0.388 nan 4.420 nan 0.000 0.282 332 P C 0.507 177.807 177.300 -0.001 0.000 1.249 332 P CA -0.175 62.929 63.100 0.008 0.000 0.806 332 P CB 0.908 32.606 31.700 -0.003 0.000 0.984 333 G N 2.640 111.432 108.800 -0.013 0.000 2.527 333 G HA2 0.348 4.319 3.960 0.018 0.000 0.248 333 G HA3 0.348 4.319 3.960 0.018 0.000 0.248 333 G C -0.408 174.470 174.900 -0.037 0.000 1.231 333 G CA -0.491 44.598 45.100 -0.018 0.000 0.838 333 G HN 0.424 nan 8.290 nan 0.000 0.570 334 R N -0.430 120.065 120.500 -0.009 0.000 2.670 334 R HA 0.517 4.868 4.340 0.018 0.000 0.289 334 R C -1.507 174.830 176.300 0.062 0.000 0.965 334 R CA -0.635 55.471 56.100 0.010 0.000 0.899 334 R CB 2.206 32.508 30.300 0.003 0.000 1.173 334 R HN 0.468 nan 8.270 nan 0.000 0.456 335 F N 3.688 123.586 119.950 -0.087 0.000 2.539 335 F HA 0.508 5.046 4.527 0.018 0.000 0.328 335 F C -0.957 174.794 175.800 -0.081 0.000 1.148 335 F CA -0.770 57.176 58.000 -0.090 0.000 0.940 335 F CB 0.918 39.881 39.000 -0.061 0.000 1.194 335 F HN 0.356 nan 8.300 nan 0.000 0.438 336 I N 6.303 126.525 120.570 -0.579 0.000 2.395 336 I HA 0.092 4.273 4.170 0.018 0.000 0.289 336 I C -0.984 174.770 176.117 -0.604 0.000 1.023 336 I CA -0.430 60.634 61.300 -0.393 0.000 1.350 336 I CB 0.726 38.551 38.000 -0.292 0.000 1.409 336 I HN 0.531 nan 8.210 nan 0.000 0.507 337 Y N 4.978 125.208 120.300 -0.116 0.000 2.434 337 Y HA 0.244 4.805 4.550 0.018 0.000 0.341 337 Y C 0.786 176.677 175.900 -0.016 0.000 0.965 337 Y CA -0.353 57.748 58.100 0.002 0.000 1.205 337 Y CB 1.142 39.704 38.460 0.169 0.000 1.121 337 Y HN 0.529 nan 8.280 nan 0.000 0.507 343 P HA 0.511 nan 4.420 nan 0.000 0.208 343 P C -0.163 177.163 177.300 0.043 0.000 1.837 343 P CA 1.013 64.120 63.100 0.012 0.000 0.953 343 P CB 0.300 31.963 31.700 -0.061 0.000 1.870 344 T N 0.757 115.361 114.554 0.082 0.000 2.817 344 T HA 0.401 4.762 4.350 0.018 0.000 0.293 344 T C 0.808 175.560 174.700 0.087 0.000 0.964 344 T CA -0.635 61.511 62.100 0.077 0.000 1.085 344 T CB -0.241 68.678 68.868 0.085 0.000 0.921 344 T HN 0.187 nan 8.240 nan 0.000 0.502 345 I N 1.894 122.507 120.570 0.071 0.000 6.945 345 I HA -0.179 4.002 4.170 0.018 0.000 0.126 345 I C 0.296 176.483 176.117 0.117 0.000 1.748 345 I CA 0.046 61.395 61.300 0.080 0.000 2.254 345 I CB -0.800 37.246 38.000 0.077 0.000 3.408 345 I HN 0.714 nan 8.210 nan 0.000 0.230 346 D N 1.395 121.853 120.400 0.096 0.000 2.652 346 D HA 0.104 4.755 4.640 0.018 0.000 0.247 346 D C 1.023 177.419 176.300 0.159 0.000 1.232 346 D CA 1.205 55.275 54.000 0.117 0.000 0.863 346 D CB -0.092 40.682 40.800 -0.044 0.000 1.023 346 D HN 0.655 nan 8.370 nan 0.000 0.474 347 Y N -1.783 118.612 120.300 0.157 0.000 2.526 347 Y HA 0.349 4.911 4.550 0.018 0.000 0.265 347 Y C 2.204 178.172 175.900 0.114 0.000 1.092 347 Y CA 0.109 58.280 58.100 0.118 0.000 1.277 347 Y CB -0.282 38.222 38.460 0.072 0.000 1.228 347 Y HN 0.210 nan 8.280 nan 0.000 0.507 348 G N -0.977 107.889 108.800 0.109 0.000 2.509 348 G HA2 -0.101 3.870 3.960 0.018 0.000 0.218 348 G HA3 -0.101 3.870 3.960 0.018 0.000 0.218 348 G C 1.559 176.486 174.900 0.045 0.000 1.124 348 G CA 1.129 46.264 45.100 0.058 0.000 0.776 348 G HN 0.591 nan 8.290 nan 0.000 0.547 349 F N 0.454 120.414 119.950 0.016 0.000 2.149 349 F HA 0.036 4.574 4.527 0.018 0.000 0.294 349 F C 3.017 178.821 175.800 0.007 0.000 1.095 349 F CA 1.206 59.213 58.000 0.011 0.000 1.276 349 F CB 0.179 39.183 39.000 0.007 0.000 1.023 349 F HN 0.128 nan 8.300 nan 0.000 0.480 350 Q N -0.413 119.529 119.800 0.236 0.000 2.436 350 Q HA -0.152 4.199 4.340 0.018 0.000 0.209 350 Q C 1.923 177.973 176.000 0.083 0.000 0.965 350 Q CA 0.494 56.375 55.803 0.131 0.000 0.910 350 Q CB -0.173 28.616 28.738 0.085 0.000 0.980 350 Q HN 0.324 nan 8.270 nan 0.000 0.491 351 R N 0.364 120.906 120.500 0.070 0.000 2.285 351 R HA -0.099 4.252 4.340 0.018 0.000 0.213 351 R C 1.969 178.284 176.300 0.025 0.000 1.068 351 R CA 0.774 56.895 56.100 0.035 0.000 1.004 351 R CB -0.200 30.110 30.300 0.017 0.000 0.873 351 R HN 0.317 nan 8.270 nan 0.000 0.467 352 L N -0.718 120.532 121.223 0.045 0.000 2.168 352 L HA 0.044 4.395 4.340 0.018 0.000 0.203 352 L C 2.175 179.072 176.870 0.046 0.000 1.078 352 L CA 1.173 56.025 54.840 0.021 0.000 0.780 352 L CB -1.206 40.856 42.059 0.005 0.000 0.939 352 L HN 0.235 nan 8.230 nan 0.000 0.451 353 Q N 0.693 120.538 119.800 0.074 0.000 2.135 353 Q HA -0.182 4.169 4.340 0.018 0.000 0.204 353 Q C 2.618 178.638 176.000 0.034 0.000 0.981 353 Q CA 2.431 58.268 55.803 0.057 0.000 0.856 353 Q CB -0.559 28.213 28.738 0.056 0.000 0.902 353 Q HN 0.810 nan 8.270 nan 0.000 0.425 354 K N 1.026 121.444 120.400 0.030 0.000 1.978 354 K HA 0.007 4.338 4.320 0.018 0.000 0.214 354 K C 1.387 177.995 176.600 0.014 0.000 1.049 354 K CA 1.765 58.064 56.287 0.020 0.000 0.939 354 K CB -1.814 30.697 32.500 0.018 0.000 0.721 354 K HN 0.296 nan 8.250 nan 0.000 0.441 368 K N 0.325 120.722 120.400 -0.005 0.000 2.116 368 K HA -0.051 4.280 4.320 0.018 0.000 0.203 368 K C 1.376 178.043 176.600 0.111 0.000 1.052 368 K CA 0.890 57.214 56.287 0.062 0.000 0.952 368 K CB 0.245 32.664 32.500 -0.135 0.000 0.729 368 K HN 0.501 nan 8.250 nan 0.000 0.446 369 E N 1.164 121.388 120.200 0.039 0.000 2.013 369 E HA -0.203 4.158 4.350 0.018 0.000 0.202 369 E C 2.156 178.790 176.600 0.057 0.000 1.018 369 E CA 1.560 57.985 56.400 0.041 0.000 0.834 369 E CB -0.769 28.940 29.700 0.015 0.000 0.770 369 E HN 0.071 nan 8.360 nan 0.000 0.459 370 V N 2.106 122.047 119.914 0.046 0.000 2.667 370 V HA -0.203 3.928 4.120 0.018 0.000 0.252 370 V C 2.971 179.099 176.094 0.056 0.000 1.065 370 V CA 1.642 63.967 62.300 0.042 0.000 1.083 370 V CB -1.212 30.628 31.823 0.029 0.000 0.692 370 V HN 0.378 nan 8.190 nan 0.000 0.468 371 I N -0.218 120.405 120.570 0.089 0.000 2.381 371 I HA -0.114 4.067 4.170 0.018 0.000 0.255 371 I C 2.468 178.625 176.117 0.068 0.000 1.140 371 I CA 2.930 64.298 61.300 0.114 0.000 1.404 371 I CB -1.381 36.773 38.000 0.258 0.000 1.075 371 I HN 0.365 nan 8.210 nan 0.000 0.433 372 L N -0.836 120.428 121.223 0.068 0.000 2.388 372 L HA 0.432 4.783 4.340 0.018 0.000 0.209 372 L C 2.873 179.758 176.870 0.025 0.000 1.061 372 L CA 1.924 56.780 54.840 0.027 0.000 0.834 372 L CB -1.806 40.282 42.059 0.047 0.000 1.029 372 L HN 0.731 nan 8.230 nan 0.000 0.473 373 K N 0.543 120.963 120.400 0.035 0.000 2.015 373 K HA -0.237 4.094 4.320 0.018 0.000 0.216 373 K C 2.572 179.185 176.600 0.021 0.000 1.052 373 K CA 3.514 59.818 56.287 0.027 0.000 0.937 373 K CB -1.631 30.886 32.500 0.027 0.000 0.719 373 K HN 0.896 nan 8.250 nan 0.000 0.446 374 R N 0.185 120.697 120.500 0.021 0.000 2.092 374 R HA 0.384 4.735 4.340 0.018 0.000 0.231 374 R C 2.815 179.124 176.300 0.014 0.000 1.119 374 R CA 1.829 57.940 56.100 0.017 0.000 0.970 374 R CB -1.481 28.829 30.300 0.018 0.000 0.864 374 R HN 0.965 nan 8.270 nan 0.000 0.440 375 A N 0.593 123.418 122.820 0.009 0.000 2.032 375 A HA 0.153 4.484 4.320 0.018 0.000 0.221 375 A C 2.668 180.254 177.584 0.003 0.000 1.165 375 A CA 2.020 54.055 52.037 -0.003 0.000 0.645 375 A CB -0.571 18.414 19.000 -0.025 0.000 0.807 375 A HN 0.932 nan 8.150 nan 0.000 0.453 376 A N -0.613 122.213 122.820 0.010 0.000 1.997 376 A HA 0.072 4.403 4.320 0.018 0.000 0.212 376 A C 1.603 179.204 177.584 0.027 0.000 1.178 376 A CA 1.160 53.208 52.037 0.018 0.000 0.698 376 A CB -0.252 18.757 19.000 0.013 0.000 0.842 376 A HN 0.371 nan 8.150 nan 0.000 0.458 377 D N 0.306 120.720 120.400 0.022 0.000 2.221 377 D HA -0.115 4.536 4.640 0.018 0.000 0.204 377 D C 2.144 178.464 176.300 0.033 0.000 0.982 377 D CA 1.581 55.596 54.000 0.025 0.000 0.857 377 D CB -0.540 40.271 40.800 0.019 0.000 0.934 377 D HN 0.377 nan 8.370 nan 0.000 0.475 378 L N 0.239 121.480 121.223 0.030 0.000 2.027 378 L HA -0.070 4.281 4.340 0.018 0.000 0.206 378 L C 2.793 179.693 176.870 0.049 0.000 1.074 378 L CA 1.467 56.325 54.840 0.030 0.000 0.745 378 L CB -1.463 40.607 42.059 0.018 0.000 0.898 378 L HN 0.075 nan 8.230 nan 0.000 0.433 379 V N 0.557 120.509 119.914 0.063 0.000 2.343 379 V HA -0.219 3.913 4.120 0.018 0.000 0.247 379 V C 3.222 179.445 176.094 0.215 0.000 1.051 379 V CA 2.252 64.620 62.300 0.114 0.000 1.036 379 V CB -1.299 30.597 31.823 0.121 0.000 0.654 379 V HN 0.829 nan 8.190 nan 0.000 0.451 380 E N 0.238 120.532 120.200 0.156 0.000 2.160 380 E HA -0.220 4.141 4.350 0.018 0.000 0.195 380 E C 2.161 178.870 176.600 0.183 0.000 0.991 380 E CA 1.741 58.231 56.400 0.150 0.000 0.810 380 E CB -0.782 28.943 29.700 0.041 0.000 0.742 380 E HN 0.735 nan 8.360 nan 0.000 0.466 381 A N 0.147 123.040 122.820 0.121 0.000 2.014 381 A HA 0.320 4.651 4.320 0.018 0.000 0.218 381 A C 2.736 180.370 177.584 0.083 0.000 1.163 381 A CA 1.983 54.072 52.037 0.087 0.000 0.652 381 A CB -0.685 18.344 19.000 0.049 0.000 0.808 381 A HN 1.273 nan 8.150 nan 0.000 0.449 382 L N -2.331 118.937 121.223 0.075 0.000 2.353 382 L HA -0.012 4.339 4.340 0.018 0.000 0.220 382 L C 2.384 179.179 176.870 -0.125 0.000 1.133 382 L CA 2.110 56.923 54.840 -0.045 0.000 0.798 382 L CB -2.045 39.943 42.059 -0.119 0.000 0.922 382 L HN 0.660 nan 8.230 nan 0.000 0.445 383 Y N 0.056 120.355 120.300 -0.002 0.000 2.517 383 Y HA 0.238 4.799 4.550 0.018 0.000 0.281 383 Y C 2.502 178.401 175.900 -0.001 0.000 1.125 383 Y CA 0.694 58.793 58.100 -0.002 0.000 1.283 383 Y CB -0.080 38.379 38.460 -0.001 0.000 1.042 383 Y HN 0.305 nan 8.280 nan 0.000 0.547 384 G N -0.530 108.345 108.800 0.125 0.000 2.623 384 G HA2 0.025 3.996 3.960 0.018 0.000 0.214 384 G HA3 0.025 3.996 3.960 0.018 0.000 0.214 384 G C 0.573 175.493 174.900 0.033 0.000 1.138 384 G CA -0.094 45.048 45.100 0.070 0.000 0.794 384 G HN 0.144 nan 8.290 nan 0.000 0.535 385 M N 1.487 121.094 119.600 0.012 0.000 2.288 385 M HA 0.337 4.828 4.480 0.018 0.000 0.334 385 M C -1.646 174.643 176.300 -0.017 0.000 1.150 385 M CA -1.527 53.768 55.300 -0.008 0.000 1.118 385 M CB 1.353 33.939 32.600 -0.023 0.000 1.501 385 M HN -0.038 nan 8.290 nan 0.000 0.462 386 P HA 0.000 nan 4.420 nan 0.000 0.216 386 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 386 P CB 0.000 31.696 31.700 -0.007 0.000 0.726