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 1v7n_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRSKVNNHAI HYAESVKGRF TVSRDDSKSS VYLQMNSLRA EDTGIYYcSG DATA SEQUENCE WSFLYWGQGT LVTVSAAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 V N 3.210 123.101 119.914 -0.039 0.000 2.403 2 V HA 0.506 4.626 4.120 0.000 0.000 0.265 2 V C -0.353 175.727 176.094 -0.022 0.000 1.034 2 V CA 0.447 62.699 62.300 -0.080 0.000 1.036 2 V CB 0.612 32.152 31.823 -0.471 0.000 1.032 2 V HN 0.341 nan 8.190 nan 0.000 0.478 3 K N 6.746 127.160 120.400 0.023 0.000 2.426 3 K HA 0.548 4.868 4.320 0.000 0.000 0.254 3 K C -1.419 175.201 176.600 0.033 0.000 0.936 3 K CA -0.704 55.597 56.287 0.024 0.000 0.801 3 K CB 1.684 34.184 32.500 -0.001 0.000 1.139 3 K HN 0.729 nan 8.250 nan 0.000 0.424 4 L N 2.263 123.523 121.223 0.062 0.000 2.319 4 L HA 0.516 4.856 4.340 0.000 0.000 0.281 4 L C -0.443 176.453 176.870 0.042 0.000 1.005 4 L CA -0.823 54.041 54.840 0.040 0.000 0.828 4 L CB 1.596 43.698 42.059 0.072 0.000 1.227 4 L HN 0.396 nan 8.230 nan 0.000 0.415 5 E N 3.375 123.584 120.200 0.014 0.000 2.073 5 E HA 0.189 4.539 4.350 0.000 0.000 0.269 5 E C -0.627 176.007 176.600 0.056 0.000 0.917 5 E CA -0.542 55.882 56.400 0.041 0.000 0.757 5 E CB 1.059 30.772 29.700 0.022 0.000 1.111 5 E HN 0.500 nan 8.360 nan 0.000 0.410 6 E N 1.909 122.170 120.200 0.102 0.000 2.398 6 E HA 0.172 4.523 4.350 0.000 0.000 0.263 6 E C -0.306 176.383 176.600 0.148 0.000 1.046 6 E CA -0.297 56.205 56.400 0.170 0.000 0.908 6 E CB 1.400 31.241 29.700 0.233 0.000 0.963 6 E HN 0.277 nan 8.360 nan 0.000 0.431 7 S N 0.444 116.250 115.700 0.177 0.000 2.614 7 S HA 0.571 5.042 4.470 0.000 0.000 0.275 7 S C 0.224 174.885 174.600 0.101 0.000 1.161 7 S CA 0.136 58.405 58.200 0.114 0.000 0.969 7 S CB 1.256 64.513 63.200 0.095 0.000 1.059 7 S HN 0.967 nan 8.310 nan 0.000 0.482 8 G N 2.455 111.285 108.800 0.050 0.000 2.164 8 G HA2 0.010 3.970 3.960 0.000 0.000 0.154 8 G HA3 0.010 3.970 3.960 0.000 0.000 0.154 8 G C 0.738 175.634 174.900 -0.007 0.000 1.014 8 G CA 0.053 45.166 45.100 0.020 0.000 0.683 8 G HN 1.383 nan 8.290 nan 0.000 0.500 9 G N -0.469 108.323 108.800 -0.014 0.000 2.527 9 G HA2 0.692 4.653 3.960 0.000 0.000 0.279 9 G HA3 0.692 4.653 3.960 0.000 0.000 0.279 9 G C 0.972 175.827 174.900 -0.075 0.000 1.374 9 G CA 1.465 46.528 45.100 -0.062 0.000 1.053 9 G HN 1.939 nan 8.290 nan 0.000 0.539 10 G N -2.164 106.571 108.800 -0.108 0.000 2.270 10 G HA2 0.144 4.104 3.960 0.000 0.000 0.268 10 G HA3 0.144 4.104 3.960 0.000 0.000 0.268 10 G C -1.024 173.813 174.900 -0.104 0.000 1.312 10 G CA -0.344 44.689 45.100 -0.112 0.000 1.050 10 G HN 0.932 nan 8.290 nan 0.000 0.474 11 L N 0.814 121.992 121.223 -0.076 0.000 2.312 11 L HA 0.708 5.048 4.340 0.000 0.000 0.281 11 L C 0.162 177.025 176.870 -0.012 0.000 1.070 11 L CA -0.871 53.943 54.840 -0.044 0.000 0.805 11 L CB 1.294 43.352 42.059 -0.002 0.000 1.174 11 L HN 0.887 nan 8.230 nan 0.000 0.434 12 V N 1.070 120.988 119.914 0.005 0.000 2.971 12 V HA 0.348 4.468 4.120 0.000 0.000 0.309 12 V C -0.530 175.588 176.094 0.040 0.000 1.130 12 V CA -1.193 61.120 62.300 0.022 0.000 0.964 12 V CB 1.562 33.395 31.823 0.017 0.000 1.029 12 V HN 0.642 nan 8.190 nan 0.000 0.427 13 Q N 2.204 122.026 119.800 0.038 0.000 2.398 13 Q HA 0.092 4.432 4.340 0.000 0.000 0.329 13 Q C -2.344 173.676 176.000 0.034 0.000 1.079 13 Q CA -0.392 55.433 55.803 0.036 0.000 1.041 13 Q CB 0.625 29.379 28.738 0.026 0.000 1.084 13 Q HN 0.540 nan 8.270 nan 0.000 0.386 14 P HA -0.011 nan 4.420 nan 0.000 0.269 14 P C 0.708 178.023 177.300 0.025 0.000 1.215 14 P CA 0.750 63.870 63.100 0.033 0.000 0.780 14 P CB 0.559 32.277 31.700 0.030 0.000 0.898 15 G N 0.923 109.736 108.800 0.023 0.000 2.377 15 G HA2 -0.262 3.698 3.960 0.000 0.000 0.250 15 G HA3 -0.262 3.698 3.960 0.000 0.000 0.250 15 G C 0.863 175.773 174.900 0.017 0.000 1.039 15 G CA 0.332 45.440 45.100 0.014 0.000 0.625 15 G HN 0.893 nan 8.290 nan 0.000 0.526 16 G N -0.415 108.398 108.800 0.022 0.000 2.413 16 G HA2 0.400 4.360 3.960 0.000 0.000 0.300 16 G HA3 0.400 4.360 3.960 0.000 0.000 0.300 16 G C 0.145 175.063 174.900 0.029 0.000 1.370 16 G CA 1.076 46.189 45.100 0.021 0.000 1.110 16 G HN 1.314 nan 8.290 nan 0.000 0.596 17 S N -0.789 114.925 115.700 0.024 0.000 2.706 17 S HA 0.414 4.884 4.470 0.000 0.000 0.270 17 S C -0.727 173.881 174.600 0.013 0.000 1.163 17 S CA -0.389 57.826 58.200 0.025 0.000 1.042 17 S CB 1.141 64.347 63.200 0.011 0.000 1.079 17 S HN 0.582 nan 8.310 nan 0.000 0.474 18 M N 3.746 123.358 119.600 0.019 0.000 2.253 18 M HA 0.473 4.953 4.480 0.000 0.000 0.314 18 M C -0.965 175.305 176.300 -0.050 0.000 1.019 18 M CA -0.384 54.909 55.300 -0.012 0.000 0.932 18 M CB 1.273 33.868 32.600 -0.009 0.000 1.606 18 M HN 0.393 nan 8.290 nan 0.000 0.430 19 K N 6.471 126.837 120.400 -0.057 0.000 2.316 19 K HA 0.488 4.808 4.320 0.000 0.000 0.267 19 K C -1.489 175.075 176.600 -0.061 0.000 1.025 19 K CA -0.542 55.696 56.287 -0.082 0.000 0.896 19 K CB 0.634 33.089 32.500 -0.075 0.000 1.124 19 K HN 0.760 nan 8.250 nan 0.000 0.451 20 L N 2.312 123.465 121.223 -0.116 0.000 2.290 20 L HA 0.326 4.666 4.340 0.000 0.000 0.284 20 L C 0.341 177.311 176.870 0.167 0.000 1.078 20 L CA -0.712 54.113 54.840 -0.024 0.000 0.815 20 L CB 1.306 43.302 42.059 -0.104 0.000 1.162 20 L HN 0.479 nan 8.230 nan 0.000 0.435 21 S N 1.314 117.184 115.700 0.283 0.000 2.645 21 S HA 0.430 4.900 4.470 0.000 0.000 0.266 21 S C -0.200 174.627 174.600 0.378 0.000 1.258 21 S CA -0.442 58.027 58.200 0.448 0.000 0.990 21 S CB 1.354 64.766 63.200 0.354 0.000 0.967 21 S HN 0.823 nan 8.310 nan 0.000 0.556 22 c N 2.466 121.174 118.600 0.179 0.000 3.127 22 c HA 0.569 5.139 4.570 0.000 0.000 0.378 22 c C -0.216 173.773 174.090 -0.169 0.000 0.961 22 c CA -0.638 55.716 56.329 0.043 0.000 1.266 22 c CB -1.521 41.003 42.510 0.022 0.000 1.594 22 c HN 0.952 nan 8.230 nan 0.000 0.571 23 A N 3.436 126.151 122.820 -0.176 0.000 2.363 23 A HA 0.857 5.177 4.320 0.000 0.000 0.270 23 A C 0.462 177.856 177.584 -0.318 0.000 1.121 23 A CA 0.554 52.395 52.037 -0.326 0.000 0.800 23 A CB 0.774 19.640 19.000 -0.223 0.000 1.052 23 A HN 1.983 nan 8.150 nan 0.000 0.493 24 A N 1.564 124.062 122.820 -0.537 0.000 2.313 24 A HA 0.927 5.247 4.320 0.000 0.000 0.323 24 A C 0.176 177.498 177.584 -0.436 0.000 1.133 24 A CA 0.095 51.900 52.037 -0.387 0.000 0.847 24 A CB 1.065 19.885 19.000 -0.301 0.000 1.308 24 A HN 2.209 nan 8.150 nan 0.000 0.475 25 S N -1.521 113.980 115.700 -0.332 0.000 2.570 25 S HA 0.625 5.095 4.470 0.000 0.000 0.270 25 S C 0.092 174.582 174.600 -0.183 0.000 1.149 25 S CA 0.098 58.138 58.200 -0.266 0.000 0.837 25 S CB 0.907 64.015 63.200 -0.154 0.000 1.124 25 S HN 2.669 nan 8.310 nan 0.000 0.465 26 G N 1.136 109.854 108.800 -0.138 0.000 2.370 26 G HA2 0.199 4.160 3.960 0.000 0.000 0.295 26 G HA3 0.199 4.160 3.960 0.000 0.000 0.295 26 G C -0.250 174.701 174.900 0.085 0.000 1.045 26 G CA 0.527 45.606 45.100 -0.036 0.000 1.199 26 G HN 2.272 nan 8.290 nan 0.000 0.513 27 F N -3.185 116.724 119.950 -0.069 0.000 2.793 27 F HA 0.385 4.912 4.527 0.000 0.000 0.327 27 F C -0.180 175.652 175.800 0.053 0.000 1.116 27 F CA -0.790 57.175 58.000 -0.058 0.000 0.908 27 F CB -0.103 38.801 39.000 -0.160 0.000 1.379 27 F HN 0.311 nan 8.300 nan 0.000 0.474 28 T N 4.571 119.314 114.554 0.316 0.000 2.800 28 T HA 0.061 4.411 4.350 0.000 0.000 0.266 28 T C 0.628 175.531 174.700 0.338 0.000 0.939 28 T CA 0.274 62.525 62.100 0.252 0.000 1.199 28 T CB -0.190 68.834 68.868 0.260 0.000 0.899 28 T HN 0.567 nan 8.240 nan 0.000 0.555 29 F N 4.174 124.065 119.950 -0.099 0.000 2.039 29 F HA -0.121 4.406 4.527 0.000 0.000 0.294 29 F C 2.631 178.513 175.800 0.137 0.000 1.130 29 F CA 1.901 59.826 58.000 -0.125 0.000 1.189 29 F CB -1.062 37.786 39.000 -0.254 0.000 0.983 29 F HN 0.618 nan 8.300 nan 0.000 0.471 30 S N -0.463 115.294 115.700 0.096 0.000 2.681 30 S HA -0.413 4.057 4.470 0.000 0.000 0.335 30 S C 1.649 176.255 174.600 0.010 0.000 1.346 30 S CA 2.371 60.596 58.200 0.042 0.000 1.104 30 S CB -1.258 62.009 63.200 0.112 0.000 0.931 30 S HN 0.628 nan 8.310 nan 0.000 0.469 31 D N 1.071 121.544 120.400 0.122 0.000 2.379 31 D HA 0.549 5.189 4.640 0.000 0.000 0.208 31 D C 0.332 176.610 176.300 -0.036 0.000 1.065 31 D CA 0.801 54.893 54.000 0.153 0.000 0.848 31 D CB 0.880 41.933 40.800 0.422 0.000 0.949 31 D HN 0.695 nan 8.370 nan 0.000 0.509 32 A N 0.291 123.111 122.820 -0.001 0.000 2.330 32 A HA 0.507 4.828 4.320 0.000 0.000 0.327 32 A C -0.610 176.933 177.584 -0.069 0.000 1.155 32 A CA -0.690 51.291 52.037 -0.093 0.000 0.803 32 A CB 0.739 19.957 19.000 0.362 0.000 1.208 32 A HN -0.043 nan 8.150 nan 0.000 0.477 33 W N 1.370 122.396 121.300 -0.457 0.000 2.079 33 W HA 0.534 5.194 4.660 0.000 0.000 0.354 33 W C 0.178 176.504 176.519 -0.321 0.000 1.302 33 W CA -0.636 56.486 57.345 -0.371 0.000 1.281 33 W CB 0.048 29.268 29.460 -0.400 0.000 1.165 33 W HN 0.346 nan 8.180 nan 0.000 0.603 34 M N 1.443 121.006 119.600 -0.062 0.000 2.433 34 M HA 0.200 4.680 4.480 0.000 0.000 0.290 34 M C -1.359 174.850 176.300 -0.151 0.000 1.173 34 M CA -0.874 54.331 55.300 -0.159 0.000 0.905 34 M CB 2.003 34.508 32.600 -0.159 0.000 1.692 34 M HN 0.297 nan 8.290 nan 0.000 0.462 35 D N 0.475 120.734 120.400 -0.235 0.000 2.374 35 D HA 0.622 5.262 4.640 0.000 0.000 0.239 35 D C -1.321 174.856 176.300 -0.205 0.000 0.991 35 D CA -0.108 53.862 54.000 -0.049 0.000 0.960 35 D CB 1.023 41.963 40.800 0.233 0.000 1.284 35 D HN 0.368 nan 8.370 nan 0.000 0.512 36 W N 0.453 121.713 121.300 -0.066 0.000 2.361 36 W HA 0.584 5.244 4.660 0.000 0.000 0.309 36 W C -0.718 175.802 176.519 0.001 0.000 1.122 36 W CA -0.602 56.697 57.345 -0.078 0.000 1.208 36 W CB 1.207 30.523 29.460 -0.241 0.000 1.246 36 W HN -0.022 nan 8.180 nan 0.000 0.490 37 V N 4.744 124.892 119.914 0.390 0.000 2.735 37 V HA 0.600 4.720 4.120 0.000 0.000 0.310 37 V C -0.225 176.186 176.094 0.528 0.000 1.061 37 V CA -1.319 61.277 62.300 0.492 0.000 0.913 37 V CB 1.970 34.213 31.823 0.701 0.000 1.005 37 V HN 0.529 nan 8.190 nan 0.000 0.428 38 R N 4.123 124.886 120.500 0.438 0.000 2.686 38 R HA 0.720 5.060 4.340 0.000 0.000 0.286 38 R C -1.411 175.109 176.300 0.366 0.000 0.969 38 R CA -0.677 55.699 56.100 0.461 0.000 0.898 38 R CB 2.427 33.047 30.300 0.532 0.000 1.183 38 R HN 0.778 nan 8.270 nan 0.000 0.456 39 Q N 2.135 122.096 119.800 0.268 0.000 2.305 39 Q HA 0.396 4.736 4.340 0.000 0.000 0.271 39 Q C -1.925 174.143 176.000 0.113 0.000 1.046 39 Q CA -0.523 55.406 55.803 0.210 0.000 0.798 39 Q CB 2.187 31.098 28.738 0.287 0.000 1.286 39 Q HN 0.827 nan 8.270 nan 0.000 0.435 40 S N 3.081 118.847 115.700 0.109 0.000 2.537 40 S HA 0.593 5.063 4.470 0.000 0.000 0.270 40 S C -2.557 172.090 174.600 0.078 0.000 1.142 40 S CA -1.209 57.036 58.200 0.075 0.000 0.870 40 S CB 1.690 64.936 63.200 0.078 0.000 1.112 40 S HN 0.530 nan 8.310 nan 0.000 0.466 41 P HA 0.098 nan 4.420 nan 0.000 0.219 41 P C 0.928 178.263 177.300 0.058 0.000 1.154 41 P CA 0.969 64.105 63.100 0.060 0.000 0.826 41 P CB 0.045 31.777 31.700 0.054 0.000 0.795 42 E N 1.128 121.363 120.200 0.058 0.000 2.028 42 E HA -0.235 4.115 4.350 0.000 0.000 0.217 42 E C 1.927 178.565 176.600 0.063 0.000 1.039 42 E CA 1.790 58.224 56.400 0.057 0.000 0.882 42 E CB -0.972 28.762 29.700 0.058 0.000 0.794 42 E HN 0.260 nan 8.360 nan 0.000 0.488 43 K N -0.356 120.089 120.400 0.076 0.000 2.009 43 K HA -0.031 4.290 4.320 0.000 0.000 0.210 43 K C 1.440 178.095 176.600 0.091 0.000 1.049 43 K CA 1.088 57.429 56.287 0.090 0.000 0.929 43 K CB -0.420 32.147 32.500 0.111 0.000 0.714 43 K HN 0.330 nan 8.250 nan 0.000 0.440 44 G N 0.737 109.594 108.800 0.095 0.000 2.601 44 G HA2 -0.221 3.739 3.960 0.000 0.000 0.224 44 G HA3 -0.221 3.739 3.960 0.000 0.000 0.224 44 G C -1.003 173.970 174.900 0.122 0.000 1.171 44 G CA -0.575 44.579 45.100 0.090 0.000 1.009 44 G HN 0.120 nan 8.290 nan 0.000 0.589 45 L N 1.693 122.985 121.223 0.115 0.000 2.275 45 L HA 0.671 5.012 4.340 0.000 0.000 0.288 45 L C 0.131 177.114 176.870 0.189 0.000 1.046 45 L CA -0.239 54.693 54.840 0.153 0.000 0.805 45 L CB 1.500 43.615 42.059 0.094 0.000 1.193 45 L HN 0.754 nan 8.230 nan 0.000 0.426 46 E N 4.150 124.505 120.200 0.259 0.000 2.343 46 E HA 0.101 4.451 4.350 0.000 0.000 0.260 46 E C -1.437 175.375 176.600 0.354 0.000 0.908 46 E CA -0.722 55.845 56.400 0.278 0.000 0.814 46 E CB 0.910 30.747 29.700 0.229 0.000 1.302 46 E HN 0.483 nan 8.360 nan 0.000 0.408 47 W N 5.570 126.988 121.300 0.196 0.000 2.190 47 W HA 0.260 4.920 4.660 0.000 0.000 0.330 47 W C -0.405 176.250 176.519 0.226 0.000 1.299 47 W CA 0.058 57.544 57.345 0.236 0.000 1.215 47 W CB 1.213 30.809 29.460 0.226 0.000 1.147 47 W HN 0.395 nan 8.180 nan 0.000 0.563 48 V N 4.346 123.873 119.914 -0.645 0.000 2.996 48 V HA 0.458 4.579 4.120 0.000 0.000 0.235 48 V C 0.621 176.056 176.094 -1.100 0.000 1.205 48 V CA 0.857 62.784 62.300 -0.621 0.000 1.225 48 V CB -0.184 31.492 31.823 -0.244 0.000 0.995 48 V HN 0.714 nan 8.190 nan 0.000 0.484 49 A N -0.090 122.009 122.820 -1.202 0.000 2.609 49 A HA 0.789 5.109 4.320 0.000 0.000 0.291 49 A C -1.259 176.258 177.584 -0.112 0.000 1.096 49 A CA -0.396 51.215 52.037 -0.710 0.000 0.684 49 A CB 1.970 20.754 19.000 -0.361 0.000 1.282 49 A HN 0.205 nan 8.150 nan 0.000 0.412 50 E N 0.475 120.759 120.200 0.140 0.000 2.343 50 E HA 0.555 4.905 4.350 0.000 0.000 0.278 50 E C -2.058 174.561 176.600 0.031 0.000 0.910 50 E CA -0.534 55.986 56.400 0.199 0.000 0.757 50 E CB 1.881 31.752 29.700 0.285 0.000 1.218 50 E HN 0.742 nan 8.360 nan 0.000 0.435 51 I N 5.063 125.611 120.570 -0.037 0.000 2.555 51 I HA 0.327 4.497 4.170 0.000 0.000 0.275 51 I C 0.266 176.225 176.117 -0.263 0.000 1.082 51 I CA -0.659 60.583 61.300 -0.098 0.000 1.167 51 I CB 0.124 38.116 38.000 -0.013 0.000 1.312 51 I HN 0.553 nan 8.210 nan 0.000 0.493 52 R N 3.011 123.182 120.500 -0.550 0.000 2.629 52 R HA -0.127 4.213 4.340 0.000 0.000 0.277 52 R C 0.542 176.482 176.300 -0.600 0.000 0.977 52 R CA 0.457 55.892 56.100 -1.108 0.000 1.093 52 R CB 0.078 29.786 30.300 -0.987 0.000 0.925 52 R HN 0.654 nan 8.270 nan 0.000 0.434 53 S N -0.566 114.819 115.700 -0.526 0.000 2.632 53 S HA 0.067 4.538 4.470 0.000 0.000 0.267 53 S C 1.306 175.637 174.600 -0.449 0.000 1.193 53 S CA -0.151 57.915 58.200 -0.224 0.000 1.003 53 S CB 1.071 64.297 63.200 0.043 0.000 1.073 53 S HN 0.601 nan 8.310 nan 0.000 0.553 54 K N 0.025 120.138 120.400 -0.479 0.000 1.980 54 K HA -0.061 4.259 4.320 0.000 0.000 0.208 54 K C 1.922 178.334 176.600 -0.314 0.000 1.043 54 K CA 1.867 57.749 56.287 -0.675 0.000 0.938 54 K CB -0.912 31.346 32.500 -0.404 0.000 0.724 54 K HN 0.556 nan 8.250 nan 0.000 0.438 55 V N 1.456 121.279 119.914 -0.152 0.000 2.467 55 V HA -0.329 3.791 4.120 0.000 0.000 0.266 55 V C 0.599 176.654 176.094 -0.065 0.000 1.124 55 V CA 2.249 64.507 62.300 -0.070 0.000 1.121 55 V CB -1.337 30.474 31.823 -0.020 0.000 0.695 55 V HN 0.480 nan 8.190 nan 0.000 0.466 56 N N 1.035 119.673 118.700 -0.103 0.000 2.699 56 N HA 0.212 4.952 4.740 0.000 0.000 0.317 56 N C -0.566 174.825 175.510 -0.199 0.000 1.661 56 N CA 0.032 53.013 53.050 -0.115 0.000 0.979 56 N CB 0.059 38.512 38.487 -0.057 0.000 1.329 56 N HN 0.579 nan 8.380 nan 0.000 0.497 57 N N 1.555 120.143 118.700 -0.186 0.000 2.698 57 N HA -0.245 4.495 4.740 0.000 0.000 0.258 57 N C -0.486 174.999 175.510 -0.041 0.000 0.978 57 N CA 1.103 54.095 53.050 -0.097 0.000 0.777 57 N CB -1.590 36.888 38.487 -0.015 0.000 0.907 57 N HN 0.690 nan 8.380 nan 0.000 0.543 58 H N -3.464 115.516 119.070 -0.150 0.000 3.141 58 H HA -0.216 4.340 4.556 0.000 0.000 0.260 58 H C 1.019 176.250 175.328 -0.161 0.000 1.132 58 H CA 1.057 57.017 56.048 -0.146 0.000 1.171 58 H CB -1.409 28.306 29.762 -0.078 0.000 1.274 58 H HN 0.766 nan 8.280 nan 0.000 0.329 59 A N 0.757 123.509 122.820 -0.113 0.000 2.565 59 A HA 0.363 4.684 4.320 0.000 0.000 0.237 59 A C 0.661 178.167 177.584 -0.129 0.000 1.053 59 A CA 0.411 52.369 52.037 -0.132 0.000 0.755 59 A CB 0.145 19.062 19.000 -0.137 0.000 0.980 59 A HN 0.382 nan 8.150 nan 0.000 0.506 60 I N 2.250 122.709 120.570 -0.185 0.000 2.707 60 I HA 0.505 4.676 4.170 0.000 0.000 0.309 60 I C 0.116 176.013 176.117 -0.367 0.000 1.001 60 I CA -0.483 60.737 61.300 -0.135 0.000 1.129 60 I CB 1.581 39.518 38.000 -0.104 0.000 1.308 60 I HN 0.750 nan 8.210 nan 0.000 0.466 61 H N 3.094 122.151 119.070 -0.022 0.000 3.046 61 H HA 0.422 4.978 4.556 0.000 0.000 0.363 61 H C -1.727 173.674 175.328 0.121 0.000 1.203 61 H CA -0.687 55.467 56.048 0.176 0.000 1.169 61 H CB 2.006 31.938 29.762 0.283 0.000 1.851 61 H HN 0.422 nan 8.280 nan 0.000 0.546 62 Y N -0.140 120.334 120.300 0.291 0.000 2.562 62 Y HA 0.510 5.060 4.550 0.000 0.000 0.343 62 Y C 0.338 176.289 175.900 0.086 0.000 1.025 62 Y CA -1.175 56.929 58.100 0.007 0.000 1.082 62 Y CB 1.688 40.127 38.460 -0.035 0.000 1.264 62 Y HN 0.743 nan 8.280 nan 0.000 0.478 63 A N 1.622 124.411 122.820 -0.052 0.000 2.477 63 A HA 0.084 4.404 4.320 0.000 0.000 0.246 63 A C 1.217 178.894 177.584 0.156 0.000 1.078 63 A CA -0.311 51.828 52.037 0.170 0.000 0.770 63 A CB 0.323 19.352 19.000 0.049 0.000 1.011 63 A HN 0.925 nan 8.150 nan 0.000 0.494 64 E N 1.918 122.218 120.200 0.167 0.000 2.005 64 E HA -0.179 4.171 4.350 0.000 0.000 0.198 64 E C 2.209 178.818 176.600 0.015 0.000 1.010 64 E CA 1.838 58.294 56.400 0.093 0.000 0.825 64 E CB -0.514 29.238 29.700 0.087 0.000 0.769 64 E HN 0.877 nan 8.360 nan 0.000 0.456 65 S N 0.286 115.995 115.700 0.015 0.000 2.724 65 S HA -0.302 4.168 4.470 0.000 0.000 0.348 65 S C 2.104 176.628 174.600 -0.126 0.000 1.374 65 S CA 2.367 60.551 58.200 -0.026 0.000 1.101 65 S CB -1.186 62.029 63.200 0.025 0.000 1.222 65 S HN 0.157 nan 8.310 nan 0.000 0.442 66 V N 2.018 121.845 119.914 -0.143 0.000 2.453 66 V HA -0.029 4.091 4.120 0.000 0.000 0.247 66 V C 1.251 177.111 176.094 -0.390 0.000 1.048 66 V CA 1.033 63.122 62.300 -0.352 0.000 1.049 66 V CB -0.585 31.179 31.823 -0.097 0.000 0.672 66 V HN 0.404 nan 8.190 nan 0.000 0.457 67 K N 0.233 120.482 120.400 -0.251 0.000 2.504 67 K HA 0.185 4.506 4.320 0.000 0.000 0.278 67 K C 1.164 177.575 176.600 -0.315 0.000 1.025 67 K CA 0.986 57.082 56.287 -0.318 0.000 1.093 67 K CB 0.066 32.470 32.500 -0.161 0.000 0.873 67 K HN 0.510 nan 8.250 nan 0.000 0.483 68 G N 3.186 111.757 108.800 -0.381 0.000 2.238 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 68 G C 0.695 175.453 174.900 -0.236 0.000 0.996 68 G CA 0.277 45.222 45.100 -0.257 0.000 0.632 68 G HN 0.671 nan 8.290 nan 0.000 0.503 69 R N -1.192 119.129 120.500 -0.298 0.000 2.493 69 R HA 0.457 4.797 4.340 0.000 0.000 0.177 69 R C 0.777 177.009 176.300 -0.114 0.000 0.861 69 R CA 0.007 55.962 56.100 -0.241 0.000 1.083 69 R CB -0.032 30.073 30.300 -0.326 0.000 1.328 69 R HN 0.193 nan 8.270 nan 0.000 0.615 70 F N 1.688 121.552 119.950 -0.143 0.000 2.399 70 F HA 0.434 4.961 4.527 0.000 0.000 0.313 70 F C 0.461 176.251 175.800 -0.017 0.000 1.202 70 F CA -0.543 57.410 58.000 -0.078 0.000 1.192 70 F CB 0.716 39.688 39.000 -0.046 0.000 1.256 70 F HN -0.193 nan 8.300 nan 0.000 0.558 71 T N 0.866 115.616 114.554 0.327 0.000 4.111 71 T HA 0.279 4.629 4.350 0.000 0.000 0.346 71 T C -1.628 173.200 174.700 0.214 0.000 0.893 71 T CA -0.427 61.859 62.100 0.310 0.000 1.011 71 T CB 0.889 69.827 68.868 0.115 0.000 1.094 71 T HN 0.534 nan 8.240 nan 0.000 0.467 72 V N 4.731 124.785 119.914 0.233 0.000 2.427 72 V HA 0.946 5.066 4.120 0.000 0.000 0.286 72 V C -0.067 176.103 176.094 0.126 0.000 1.034 72 V CA 0.363 62.713 62.300 0.083 0.000 0.893 72 V CB 1.411 33.216 31.823 -0.030 0.000 0.982 72 V HN 1.030 nan 8.190 nan 0.000 0.452 73 S N 6.288 122.106 115.700 0.197 0.000 2.819 73 S HA 0.938 5.409 4.470 0.000 0.000 0.299 73 S C -0.929 173.839 174.600 0.281 0.000 1.192 73 S CA -0.983 57.338 58.200 0.202 0.000 0.847 73 S CB 2.268 65.567 63.200 0.166 0.000 1.224 73 S HN 1.125 nan 8.310 nan 0.000 0.537 74 R N -0.213 120.440 120.500 0.256 0.000 2.690 74 R HA 0.671 5.011 4.340 0.000 0.000 0.269 74 R C -2.405 174.064 176.300 0.281 0.000 1.037 74 R CA -0.703 55.556 56.100 0.265 0.000 0.877 74 R CB 0.423 30.835 30.300 0.187 0.000 1.255 74 R HN 0.613 nan 8.270 nan 0.000 0.467 75 D N 0.406 121.001 120.400 0.325 0.000 2.454 75 D HA 0.241 4.881 4.640 0.000 0.000 0.247 75 D C -0.341 176.126 176.300 0.278 0.000 1.129 75 D CA -0.567 53.592 54.000 0.264 0.000 0.877 75 D CB 1.139 42.105 40.800 0.276 0.000 1.082 75 D HN 0.521 nan 8.370 nan 0.000 0.537 76 D N 1.315 121.882 120.400 0.278 0.000 2.254 76 D HA -0.229 4.412 4.640 0.000 0.000 0.201 76 D C 1.710 178.162 176.300 0.253 0.000 0.998 76 D CA 1.434 55.632 54.000 0.329 0.000 0.885 76 D CB 0.151 41.080 40.800 0.216 0.000 0.915 76 D HN 0.469 nan 8.370 nan 0.000 0.460 77 S N -0.094 115.699 115.700 0.154 0.000 2.348 77 S HA -0.080 4.391 4.470 0.000 0.000 0.219 77 S C 1.716 176.333 174.600 0.029 0.000 1.033 77 S CA 0.707 58.957 58.200 0.083 0.000 0.974 77 S CB 0.011 63.252 63.200 0.069 0.000 0.868 77 S HN 0.037 nan 8.310 nan 0.000 0.459 78 K N 1.550 121.972 120.400 0.036 0.000 2.574 78 K HA 0.030 4.350 4.320 0.000 0.000 0.193 78 K C 0.519 177.007 176.600 -0.185 0.000 1.035 78 K CA 0.663 56.937 56.287 -0.022 0.000 0.982 78 K CB -0.252 32.289 32.500 0.067 0.000 0.795 78 K HN 0.697 nan 8.250 nan 0.000 0.491 79 S N -0.443 115.135 115.700 -0.204 0.000 3.491 79 S HA -0.202 4.268 4.470 0.000 0.000 0.371 79 S C -0.209 173.435 174.600 -1.594 0.000 0.980 79 S CA 0.568 58.326 58.200 -0.737 0.000 1.204 79 S CB -2.309 60.521 63.200 -0.616 0.000 0.915 79 S HN 0.221 nan 8.310 nan 0.000 0.482 80 S N -0.498 114.750 115.700 -0.753 0.000 2.638 80 S HA 0.915 5.385 4.470 0.000 0.000 0.302 80 S C -0.043 174.377 174.600 -0.300 0.000 1.096 80 S CA -0.256 57.562 58.200 -0.637 0.000 0.953 80 S CB 1.979 64.882 63.200 -0.495 0.000 1.107 80 S HN 1.278 nan 8.310 nan 0.000 0.503 81 V N 0.548 120.294 119.914 -0.280 0.000 3.155 81 V HA 0.813 4.933 4.120 0.000 0.000 0.313 81 V C -2.249 173.706 176.094 -0.232 0.000 1.162 81 V CA -0.684 61.521 62.300 -0.159 0.000 1.048 81 V CB 1.899 33.830 31.823 0.179 0.000 1.092 81 V HN 0.940 nan 8.190 nan 0.000 0.447 82 Y N 2.188 122.813 120.300 0.542 0.000 2.571 82 Y HA 0.631 5.181 4.550 0.000 0.000 0.341 82 Y C -0.656 175.189 175.900 -0.091 0.000 1.076 82 Y CA -0.871 57.392 58.100 0.272 0.000 1.029 82 Y CB 2.322 40.851 38.460 0.115 0.000 1.308 82 Y HN 0.533 nan 8.280 nan 0.000 0.461 83 L N 2.907 123.844 121.223 -0.476 0.000 2.406 83 L HA 0.388 4.729 4.340 0.000 0.000 0.270 83 L C -1.205 175.406 176.870 -0.432 0.000 0.982 83 L CA -0.776 53.586 54.840 -0.798 0.000 0.843 83 L CB 1.840 42.882 42.059 -1.695 0.000 1.225 83 L HN 0.675 nan 8.230 nan 0.000 0.412 84 Q N 5.056 124.739 119.800 -0.196 0.000 2.406 84 Q HA 0.418 4.759 4.340 0.000 0.000 0.242 84 Q C -1.118 174.918 176.000 0.061 0.000 1.036 84 Q CA 0.200 55.959 55.803 -0.073 0.000 0.904 84 Q CB 0.847 29.575 28.738 -0.017 0.000 1.244 84 Q HN 0.518 nan 8.270 nan 0.000 0.478 85 M N 3.315 122.955 119.600 0.066 0.000 2.180 85 M HA 0.518 4.999 4.480 0.000 0.000 0.350 85 M C -0.604 175.827 176.300 0.219 0.000 1.125 85 M CA -0.529 55.024 55.300 0.422 0.000 1.031 85 M CB 1.469 34.184 32.600 0.191 0.000 1.623 85 M HN 0.370 nan 8.290 nan 0.000 0.451 86 N N 0.010 118.819 118.700 0.182 0.000 2.525 86 N HA 0.339 5.079 4.740 0.000 0.000 0.270 86 N C -0.976 174.542 175.510 0.014 0.000 1.321 86 N CA -0.533 52.552 53.050 0.058 0.000 0.797 86 N CB 2.033 40.530 38.487 0.016 0.000 1.529 86 N HN 0.690 nan 8.380 nan 0.000 0.491 87 S N 0.409 116.107 115.700 -0.003 0.000 3.247 87 S HA -0.212 4.258 4.470 0.000 0.000 0.341 87 S C -0.403 174.192 174.600 -0.009 0.000 0.924 87 S CA -0.019 58.170 58.200 -0.017 0.000 1.323 87 S CB -1.412 61.761 63.200 -0.045 0.000 0.918 87 S HN 0.389 nan 8.310 nan 0.000 0.523 88 L N 4.403 125.648 121.223 0.036 0.000 2.407 88 L HA 0.243 4.583 4.340 0.000 0.000 0.282 88 L C 1.498 178.397 176.870 0.048 0.000 1.110 88 L CA -0.241 54.644 54.840 0.075 0.000 0.863 88 L CB 0.305 42.425 42.059 0.101 0.000 1.207 88 L HN 0.521 nan 8.230 nan 0.000 0.454 89 R N 2.056 122.577 120.500 0.035 0.000 2.915 89 R HA 0.222 4.562 4.340 0.000 0.000 0.148 89 R C 0.916 177.248 176.300 0.055 0.000 0.743 89 R CA 0.614 56.733 56.100 0.031 0.000 1.502 89 R CB 0.102 30.410 30.300 0.014 0.000 0.627 89 R HN 0.696 nan 8.270 nan 0.000 0.563 90 A N 0.056 122.907 122.820 0.052 0.000 2.508 90 A HA 0.130 4.450 4.320 0.000 0.000 0.250 90 A C 0.307 177.930 177.584 0.066 0.000 1.208 90 A CA -0.057 52.014 52.037 0.057 0.000 0.960 90 A CB 0.534 19.562 19.000 0.046 0.000 1.099 90 A HN 0.585 nan 8.150 nan 0.000 0.542 91 E N -0.553 119.694 120.200 0.078 0.000 2.676 91 E HA 0.132 4.482 4.350 0.000 0.000 0.222 91 E C -0.009 176.663 176.600 0.121 0.000 0.968 91 E CA 0.067 56.517 56.400 0.082 0.000 1.090 91 E CB 0.361 30.100 29.700 0.065 0.000 1.066 91 E HN 0.226 nan 8.360 nan 0.000 0.496 92 D N 0.479 120.965 120.400 0.142 0.000 2.349 92 D HA 0.015 4.655 4.640 0.000 0.000 0.215 92 D C -0.185 176.220 176.300 0.174 0.000 1.016 92 D CA 0.481 54.626 54.000 0.241 0.000 0.870 92 D CB 0.281 41.231 40.800 0.250 0.000 0.917 92 D HN -0.013 nan 8.370 nan 0.000 0.524 93 T N 0.306 114.910 114.554 0.084 0.000 2.834 93 T HA 0.542 4.892 4.350 0.000 0.000 0.298 93 T C 0.467 175.145 174.700 -0.037 0.000 0.966 93 T CA 0.041 62.140 62.100 -0.001 0.000 1.141 93 T CB 1.249 70.123 68.868 0.010 0.000 0.905 93 T HN 0.173 nan 8.240 nan 0.000 0.535 94 G N 2.042 110.728 108.800 -0.189 0.000 2.313 94 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 94 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 94 G C -1.142 173.510 174.900 -0.414 0.000 1.356 94 G CA -1.094 43.887 45.100 -0.199 0.000 0.833 94 G HN 0.811 nan 8.290 nan 0.000 0.552 95 I N -0.942 119.470 120.570 -0.263 0.000 2.441 95 I HA 0.398 4.568 4.170 0.000 0.000 0.287 95 I C -0.945 175.029 176.117 -0.240 0.000 1.049 95 I CA -0.360 60.737 61.300 -0.337 0.000 1.381 95 I CB 0.470 38.274 38.000 -0.327 0.000 1.409 95 I HN 0.505 nan 8.210 nan 0.000 0.523 96 Y N 5.750 125.910 120.300 -0.233 0.000 2.717 96 Y HA 0.374 4.924 4.550 0.000 0.000 0.329 96 Y C -0.311 175.562 175.900 -0.046 0.000 1.017 96 Y CA -1.067 56.995 58.100 -0.064 0.000 1.275 96 Y CB 0.591 39.104 38.460 0.088 0.000 1.109 96 Y HN 0.493 nan 8.280 nan 0.000 0.511 97 Y N 1.604 122.185 120.300 0.469 0.000 2.411 97 Y HA 0.154 4.705 4.550 0.000 0.000 0.333 97 Y C 0.929 176.895 175.900 0.110 0.000 1.186 97 Y CA -0.921 57.385 58.100 0.344 0.000 1.381 97 Y CB 0.461 39.265 38.460 0.573 0.000 1.273 97 Y HN 0.550 nan 8.280 nan 0.000 0.546 98 c N 1.736 120.261 118.600 -0.125 0.000 2.295 98 c HA 0.761 5.331 4.570 0.000 0.000 0.331 98 c C 0.274 174.129 174.090 -0.392 0.000 1.280 98 c CA -0.766 55.084 56.329 -0.798 0.000 1.746 98 c CB -0.185 41.465 42.510 -1.434 0.000 2.328 98 c HN 0.876 nan 8.230 nan 0.000 0.521 99 S N 3.537 118.944 115.700 -0.489 0.000 2.651 99 S HA 0.899 5.369 4.470 0.000 0.000 0.291 99 S C 0.032 174.427 174.600 -0.342 0.000 1.141 99 S CA 0.210 58.065 58.200 -0.575 0.000 1.027 99 S CB 1.356 63.849 63.200 -1.178 0.000 1.043 99 S HN 1.716 nan 8.310 nan 0.000 0.530 100 G N 0.305 108.999 108.800 -0.176 0.000 2.498 100 G HA2 0.481 4.441 3.960 0.000 0.000 0.312 100 G HA3 0.481 4.441 3.960 0.000 0.000 0.312 100 G C -0.324 174.594 174.900 0.030 0.000 1.230 100 G CA -0.767 44.364 45.100 0.052 0.000 0.968 100 G HN 1.020 nan 8.290 nan 0.000 0.481 101 W N 0.832 122.023 121.300 -0.181 0.000 4.849 101 W HA -0.292 4.369 4.660 0.000 0.000 0.358 101 W C 0.723 176.996 176.519 -0.410 0.000 1.331 101 W CA 1.350 58.511 57.345 -0.306 0.000 0.844 101 W CB -1.299 27.945 29.460 -0.360 0.000 2.434 101 W HN 1.177 nan 8.180 nan 0.000 1.458 102 S N -0.027 115.415 115.700 -0.430 0.000 3.866 102 S HA -0.189 4.281 4.470 0.000 0.000 0.427 102 S C 0.277 174.663 174.600 -0.356 0.000 0.891 102 S CA 1.020 58.879 58.200 -0.569 0.000 1.275 102 S CB -1.867 61.038 63.200 -0.493 0.000 0.872 102 S HN 0.853 nan 8.310 nan 0.000 0.562 103 F N -2.943 116.871 119.950 -0.227 0.000 2.965 103 F HA -0.217 4.310 4.527 0.000 0.000 0.287 103 F C 0.797 176.499 175.800 -0.163 0.000 0.790 103 F CA 0.890 58.718 58.000 -0.287 0.000 1.279 103 F CB -1.889 37.118 39.000 0.012 0.000 1.409 103 F HN 0.465 nan 8.300 nan 0.000 0.446 104 L N -1.302 119.802 121.223 -0.199 0.000 2.513 104 L HA 0.325 4.665 4.340 0.000 0.000 0.222 104 L C 0.150 176.768 176.870 -0.420 0.000 1.096 104 L CA 1.048 55.659 54.840 -0.383 0.000 0.857 104 L CB 0.094 41.658 42.059 -0.826 0.000 1.026 104 L HN 0.059 nan 8.230 nan 0.000 0.469 105 Y N -1.927 118.333 120.300 -0.067 0.000 2.462 105 Y HA 0.540 5.090 4.550 0.000 0.000 0.346 105 Y C -1.325 174.448 175.900 -0.212 0.000 0.976 105 Y CA -1.504 56.568 58.100 -0.047 0.000 1.044 105 Y CB 1.273 39.653 38.460 -0.132 0.000 1.230 105 Y HN -0.106 nan 8.280 nan 0.000 0.455 106 W N 0.969 122.377 121.300 0.181 0.000 3.132 106 W HA 0.593 5.254 4.660 0.000 0.000 0.337 106 W C 0.226 176.802 176.519 0.093 0.000 1.082 106 W CA -0.872 56.526 57.345 0.090 0.000 1.242 106 W CB 1.874 31.321 29.460 -0.021 0.000 1.354 106 W HN 0.751 nan 8.180 nan 0.000 0.461 107 G N 1.090 110.097 108.800 0.345 0.000 2.508 107 G HA2 0.279 4.239 3.960 0.000 0.000 0.278 107 G HA3 0.279 4.239 3.960 0.000 0.000 0.278 107 G C 0.402 175.520 174.900 0.363 0.000 1.389 107 G CA -0.192 45.075 45.100 0.278 0.000 1.050 107 G HN 0.547 nan 8.290 nan 0.000 0.522 108 Q N -1.018 118.961 119.800 0.298 0.000 2.123 108 Q HA 0.414 4.754 4.340 0.000 0.000 0.196 108 Q C 1.061 177.313 176.000 0.421 0.000 0.958 108 Q CA 0.703 56.684 55.803 0.297 0.000 0.841 108 Q CB 0.069 28.910 28.738 0.171 0.000 0.915 108 Q HN 1.200 nan 8.270 nan 0.000 0.455 109 G N -0.071 108.910 108.800 0.301 0.000 2.627 109 G HA2 0.062 4.022 3.960 0.000 0.000 0.680 109 G HA3 0.062 4.022 3.960 0.000 0.000 0.680 109 G C -0.765 174.163 174.900 0.046 0.000 1.341 109 G CA -0.574 44.572 45.100 0.076 0.000 0.835 109 G HN 0.069 nan 8.290 nan 0.000 0.643 110 T N 2.291 116.864 114.554 0.031 0.000 2.925 110 T HA 0.694 5.044 4.350 0.000 0.000 0.285 110 T C 0.151 174.771 174.700 -0.133 0.000 1.021 110 T CA -0.836 61.252 62.100 -0.020 0.000 1.042 110 T CB 2.084 70.959 68.868 0.012 0.000 1.037 110 T HN 0.707 nan 8.240 nan 0.000 0.481 111 L N 3.066 124.198 121.223 -0.152 0.000 2.257 111 L HA 0.480 4.820 4.340 0.000 0.000 0.290 111 L C -0.947 175.772 176.870 -0.251 0.000 1.044 111 L CA -0.529 54.180 54.840 -0.219 0.000 0.810 111 L CB 0.936 42.889 42.059 -0.177 0.000 1.193 111 L HN 0.480 nan 8.230 nan 0.000 0.425 112 V N 4.730 124.421 119.914 -0.371 0.000 2.311 112 V HA 0.309 4.429 4.120 0.000 0.000 0.275 112 V C 0.103 176.057 176.094 -0.233 0.000 1.022 112 V CA -0.359 61.746 62.300 -0.326 0.000 0.830 112 V CB 1.779 33.310 31.823 -0.487 0.000 1.012 112 V HN 0.839 nan 8.190 nan 0.000 0.452 113 T N 4.290 118.751 114.554 -0.155 0.000 2.801 113 T HA 0.441 4.792 4.350 0.000 0.000 0.306 113 T C -0.244 174.440 174.700 -0.027 0.000 1.020 113 T CA -0.513 61.528 62.100 -0.098 0.000 0.948 113 T CB 1.014 69.784 68.868 -0.163 0.000 0.962 113 T HN 0.467 nan 8.240 nan 0.000 0.465 114 V N 0.925 120.846 119.914 0.013 0.000 2.364 114 V HA 0.829 4.949 4.120 0.000 0.000 0.272 114 V C 0.063 176.201 176.094 0.074 0.000 1.036 114 V CA -0.485 61.841 62.300 0.043 0.000 0.880 114 V CB 0.949 32.802 31.823 0.050 0.000 0.991 114 V HN 0.800 nan 8.190 nan 0.000 0.460 115 S N 2.907 118.663 115.700 0.092 0.000 2.616 115 S HA 0.661 5.132 4.470 0.000 0.000 0.276 115 S C 0.840 175.501 174.600 0.100 0.000 1.159 115 S CA 0.159 58.433 58.200 0.125 0.000 1.000 115 S CB 1.507 64.859 63.200 0.254 0.000 1.117 115 S HN 1.872 nan 8.310 nan 0.000 0.464 116 A N 3.586 126.441 122.820 0.058 0.000 1.745 116 A HA -0.257 4.064 4.320 0.000 0.000 0.339 116 A C 1.426 179.026 177.584 0.027 0.000 4.536 116 A CA 2.356 54.411 52.037 0.030 0.000 1.018 116 A CB -2.000 17.005 19.000 0.008 0.000 0.591 116 A HN 2.067 nan 8.150 nan 0.000 0.481 117 A N -0.456 122.369 122.820 0.008 0.000 2.614 117 A HA 0.362 4.682 4.320 0.000 0.000 0.231 117 A C 0.656 178.265 177.584 0.042 0.000 1.076 117 A CA 1.012 52.997 52.037 -0.085 0.000 0.767 117 A CB 0.009 18.720 19.000 -0.482 0.000 1.012 117 A HN 0.591 nan 8.150 nan 0.000 0.512 118 K N 0.405 120.802 120.400 -0.005 0.000 2.106 118 K HA 0.367 4.687 4.320 0.000 0.000 0.246 118 K C 0.022 176.752 176.600 0.216 0.000 0.987 118 K CA -0.401 55.940 56.287 0.090 0.000 0.904 118 K CB 0.946 33.473 32.500 0.045 0.000 1.071 118 K HN 0.731 nan 8.250 nan 0.000 0.453 119 T N 1.902 116.595 114.554 0.232 0.000 2.908 119 T HA 0.059 4.409 4.350 0.000 0.000 0.301 119 T C -0.074 174.761 174.700 0.226 0.000 1.019 119 T CA 0.507 62.765 62.100 0.264 0.000 1.152 119 T CB 0.091 69.055 68.868 0.159 0.000 0.966 119 T HN 0.361 nan 8.240 nan 0.000 0.540 120 T N 6.223 120.942 114.554 0.275 0.000 2.985 120 T HA 0.381 4.731 4.350 0.000 0.000 0.315 120 T C -2.616 172.190 174.700 0.176 0.000 1.001 120 T CA -1.161 61.051 62.100 0.187 0.000 1.016 120 T CB 1.594 70.558 68.868 0.161 0.000 0.993 120 T HN 0.318 nan 8.240 nan 0.000 0.454 121 P HA 0.334 nan 4.420 nan 0.000 0.271 121 P C -2.714 174.615 177.300 0.049 0.000 1.218 121 P CA -1.433 61.750 63.100 0.138 0.000 0.780 121 P CB 0.190 31.963 31.700 0.122 0.000 0.901 122 P HA 0.288 nan 4.420 nan 0.000 0.286 122 P C -0.851 176.333 177.300 -0.193 0.000 1.292 122 P CA -0.765 62.265 63.100 -0.117 0.000 0.842 122 P CB 1.216 32.738 31.700 -0.297 0.000 1.207 123 S N -0.480 115.024 115.700 -0.327 0.000 2.519 123 S HA 0.509 4.979 4.470 0.000 0.000 0.309 123 S C -0.602 173.543 174.600 -0.759 0.000 1.100 123 S CA -0.603 57.276 58.200 -0.536 0.000 1.059 123 S CB 0.158 62.996 63.200 -0.604 0.000 1.008 123 S HN 0.272 nan 8.310 nan 0.000 0.478 124 V N 3.609 123.170 119.914 -0.588 0.000 2.347 124 V HA 0.666 4.786 4.120 0.000 0.000 0.280 124 V C -1.555 174.403 176.094 -0.226 0.000 1.021 124 V CA -0.698 61.367 62.300 -0.392 0.000 0.847 124 V CB 0.276 31.970 31.823 -0.216 0.000 0.990 124 V HN 0.732 nan 8.190 nan 0.000 0.444 125 Y N 4.842 125.123 120.300 -0.032 0.000 2.376 125 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 125 Y C -2.681 173.221 175.900 0.003 0.000 0.965 125 Y CA -3.234 54.861 58.100 -0.009 0.000 1.078 125 Y CB 2.508 40.963 38.460 -0.008 0.000 1.193 125 Y HN 0.491 nan 8.280 nan 0.000 0.452 126 P HA 0.324 nan 4.420 nan 0.000 0.287 126 P C -0.904 176.465 177.300 0.115 0.000 1.281 126 P CA -0.280 62.900 63.100 0.134 0.000 0.781 126 P CB 0.703 32.480 31.700 0.129 0.000 0.903 127 L N 2.806 124.091 121.223 0.103 0.000 2.259 127 L HA 0.708 5.048 4.340 0.000 0.000 0.288 127 L C 0.485 177.377 176.870 0.036 0.000 1.051 127 L CA -0.444 54.436 54.840 0.067 0.000 0.824 127 L CB 0.537 42.632 42.059 0.060 0.000 1.206 127 L HN 0.327 nan 8.230 nan 0.000 0.429 128 A N 4.570 127.415 122.820 0.042 0.000 2.423 128 A HA 0.951 5.272 4.320 0.000 0.000 0.304 128 A C -2.534 175.090 177.584 0.068 0.000 1.104 128 A CA -1.489 50.559 52.037 0.020 0.000 0.757 128 A CB 1.072 20.158 19.000 0.144 0.000 1.313 128 A HN 0.458 nan 8.150 nan 0.000 0.423 129 P HA 0.330 nan 4.420 nan 0.000 0.272 129 P C 0.529 177.895 177.300 0.109 0.000 1.240 129 P CA 0.085 63.241 63.100 0.094 0.000 0.791 129 P CB 0.383 32.181 31.700 0.164 0.000 0.978 130 G N 0.923 109.767 108.800 0.074 0.000 2.101 130 G HA2 -0.091 3.870 3.960 0.000 0.000 0.262 130 G HA3 -0.091 3.870 3.960 0.000 0.000 0.262 130 G C 1.266 176.206 174.900 0.067 0.000 1.041 130 G CA 0.367 45.501 45.100 0.058 0.000 1.002 130 G HN 0.460 nan 8.290 nan 0.000 0.403 131 S N 2.321 118.056 115.700 0.058 0.000 2.736 131 S HA -0.427 4.043 4.470 0.000 0.000 0.347 131 S C 2.360 176.984 174.600 0.040 0.000 1.380 131 S CA 2.796 61.024 58.200 0.047 0.000 1.092 131 S CB -0.218 63.000 63.200 0.031 0.000 1.167 131 S HN 1.354 nan 8.310 nan 0.000 0.444 132 A N -0.559 122.283 122.820 0.036 0.000 2.382 132 A HA 0.729 5.050 4.320 0.000 0.000 0.228 132 A C 0.678 178.285 177.584 0.037 0.000 1.217 132 A CA 1.192 53.247 52.037 0.029 0.000 0.923 132 A CB -0.279 18.734 19.000 0.021 0.000 0.979 132 A HN 1.780 nan 8.150 nan 0.000 0.515 133 A N -1.123 121.728 122.820 0.051 0.000 6.861 133 A HA 0.007 4.327 4.320 0.000 0.000 0.278 133 A C -0.344 177.273 177.584 0.055 0.000 2.084 133 A CA 0.835 52.913 52.037 0.069 0.000 0.701 133 A CB -0.714 18.343 19.000 0.094 0.000 1.283 133 A HN 0.608 nan 8.150 nan 0.000 0.398 134 Q N -0.963 118.876 119.800 0.065 0.000 2.416 134 Q HA 0.659 4.999 4.340 0.000 0.000 0.281 134 Q C -0.591 175.458 176.000 0.080 0.000 1.067 134 Q CA 0.242 56.079 55.803 0.058 0.000 0.809 134 Q CB 2.303 31.065 28.738 0.039 0.000 1.418 134 Q HN 1.439 nan 8.270 nan 0.000 0.411 135 T N -1.356 113.240 114.554 0.070 0.000 3.504 135 T HA 0.354 4.704 4.350 0.000 0.000 0.286 135 T C 0.022 174.754 174.700 0.052 0.000 1.530 135 T CA -0.641 61.508 62.100 0.081 0.000 1.652 135 T CB -0.486 68.433 68.868 0.086 0.000 0.895 135 T HN 0.468 nan 8.240 nan 0.000 0.674 136 N N 1.171 119.897 118.700 0.045 0.000 2.260 136 N HA 0.171 4.912 4.740 0.000 0.000 0.270 136 N C 1.750 177.280 175.510 0.034 0.000 1.281 136 N CA -0.075 52.994 53.050 0.032 0.000 0.918 136 N CB 0.059 38.562 38.487 0.026 0.000 1.028 136 N HN 0.302 nan 8.380 nan 0.000 0.482 137 S N -0.977 114.738 115.700 0.025 0.000 2.368 137 S HA -0.015 4.455 4.470 0.000 0.000 0.224 137 S C 0.556 175.172 174.600 0.025 0.000 1.029 137 S CA 0.878 59.092 58.200 0.022 0.000 0.988 137 S CB -0.103 63.105 63.200 0.014 0.000 0.838 137 S HN 0.349 nan 8.310 nan 0.000 0.462 138 M N 2.682 122.294 119.600 0.019 0.000 2.047 138 M HA 0.507 4.987 4.480 0.000 0.000 0.342 138 M C -1.002 175.303 176.300 0.009 0.000 1.058 138 M CA -1.036 54.269 55.300 0.007 0.000 0.991 138 M CB 0.765 33.363 32.600 -0.004 0.000 1.474 138 M HN 0.021 nan 8.290 nan 0.000 0.419 139 V N 3.895 123.820 119.914 0.019 0.000 2.546 139 V HA 0.384 4.505 4.120 0.000 0.000 0.284 139 V C 0.181 176.212 176.094 -0.106 0.000 1.050 139 V CA 0.035 62.342 62.300 0.011 0.000 0.981 139 V CB 1.724 33.607 31.823 0.100 0.000 0.990 139 V HN 0.845 nan 8.190 nan 0.000 0.474 140 T N 7.456 121.931 114.554 -0.132 0.000 2.756 140 T HA 0.545 4.895 4.350 0.000 0.000 0.290 140 T C -0.077 174.450 174.700 -0.289 0.000 0.985 140 T CA -0.289 61.700 62.100 -0.186 0.000 0.955 140 T CB 0.595 69.411 68.868 -0.087 0.000 0.930 140 T HN 0.342 nan 8.240 nan 0.000 0.451 141 L N 1.889 122.864 121.223 -0.414 0.000 2.472 141 L HA 0.896 5.237 4.340 0.000 0.000 0.256 141 L C 0.983 177.768 176.870 -0.141 0.000 1.111 141 L CA -0.890 53.707 54.840 -0.404 0.000 0.800 141 L CB 0.659 42.361 42.059 -0.596 0.000 1.286 141 L HN 0.755 nan 8.230 nan 0.000 0.479 142 G N -1.283 107.549 108.800 0.054 0.000 2.682 142 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 142 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 142 G C -2.177 172.934 174.900 0.351 0.000 1.425 142 G CA -0.270 44.965 45.100 0.226 0.000 0.807 142 G HN 0.581 nan 8.290 nan 0.000 0.482 143 c N -0.031 118.716 118.600 0.245 0.000 2.642 143 c HA 0.603 5.173 4.570 0.000 0.000 0.344 143 c C -0.838 173.273 174.090 0.036 0.000 1.110 143 c CA -0.670 55.704 56.329 0.075 0.000 1.298 143 c CB 0.842 43.286 42.510 -0.110 0.000 1.827 143 c HN 0.692 nan 8.230 nan 0.000 0.467 144 L N 4.168 125.410 121.223 0.031 0.000 2.289 144 L HA 0.768 5.108 4.340 0.000 0.000 0.285 144 L C -0.255 176.540 176.870 -0.125 0.000 1.049 144 L CA -0.031 54.810 54.840 0.002 0.000 0.804 144 L CB 1.545 43.672 42.059 0.113 0.000 1.195 144 L HN 0.511 nan 8.230 nan 0.000 0.428 145 V N 6.362 126.167 119.914 -0.180 0.000 2.439 145 V HA 0.477 4.598 4.120 0.000 0.000 0.277 145 V C -0.687 175.225 176.094 -0.302 0.000 1.008 145 V CA -0.567 61.549 62.300 -0.307 0.000 0.846 145 V CB 1.087 32.717 31.823 -0.322 0.000 1.031 145 V HN 0.905 nan 8.190 nan 0.000 0.441 146 K N 4.893 125.116 120.400 -0.294 0.000 2.259 146 K HA 0.747 5.067 4.320 0.000 0.000 0.252 146 K C 0.351 176.884 176.600 -0.110 0.000 0.936 146 K CA 0.146 56.345 56.287 -0.146 0.000 0.810 146 K CB 1.762 34.240 32.500 -0.037 0.000 1.143 146 K HN 1.492 nan 8.250 nan 0.000 0.427 147 G N 3.497 112.325 108.800 0.046 0.000 2.417 147 G HA2 -0.215 3.745 3.960 0.000 0.000 0.291 147 G HA3 -0.215 3.745 3.960 0.000 0.000 0.291 147 G C -1.032 173.981 174.900 0.189 0.000 1.094 147 G CA 0.633 45.800 45.100 0.111 0.000 1.146 147 G HN 0.596 nan 8.290 nan 0.000 0.519 148 Y N -1.317 118.988 120.300 0.009 0.000 2.665 148 Y HA 0.926 5.476 4.550 0.000 0.000 0.336 148 Y C -0.870 175.158 175.900 0.212 0.000 1.085 148 Y CA -4.338 53.727 58.100 -0.058 0.000 1.096 148 Y CB 1.180 39.387 38.460 -0.422 0.000 1.301 148 Y HN 0.718 nan 8.280 nan 0.000 0.493 149 F N 1.849 121.689 119.950 -0.182 0.000 2.690 149 F HA 0.651 5.179 4.527 0.000 0.000 0.311 149 F C -3.131 172.747 175.800 0.130 0.000 1.111 149 F CA -1.674 56.284 58.000 -0.070 0.000 1.003 149 F CB 2.120 41.137 39.000 0.028 0.000 1.283 149 F HN 0.439 nan 8.300 nan 0.000 0.442 150 P HA 0.256 nan 4.420 nan 0.000 0.310 150 P C -1.007 175.883 177.300 -0.684 0.000 1.309 150 P CA -0.305 62.190 63.100 -1.010 0.000 0.769 150 P CB 0.934 32.143 31.700 -0.819 0.000 1.327 151 E N 0.240 119.929 120.200 -0.852 0.000 2.398 151 E HA 0.195 4.545 4.350 0.000 0.000 0.263 151 E C -1.947 174.466 176.600 -0.311 0.000 1.046 151 E CA -0.636 55.356 56.400 -0.680 0.000 0.908 151 E CB -0.031 29.246 29.700 -0.705 0.000 0.963 151 E HN 0.397 nan 8.360 nan 0.000 0.431 152 P HA 0.386 nan 4.420 nan 0.000 0.297 152 P C -1.298 176.156 177.300 0.257 0.000 1.272 152 P CA -0.684 62.394 63.100 -0.036 0.000 1.052 152 P CB 1.554 33.229 31.700 -0.042 0.000 1.498 153 V N -0.581 119.521 119.914 0.314 0.000 3.046 153 V HA 0.827 4.947 4.120 0.000 0.000 0.316 153 V C -0.875 175.259 176.094 0.067 0.000 1.104 153 V CA -0.385 62.060 62.300 0.242 0.000 1.006 153 V CB 2.131 34.012 31.823 0.097 0.000 1.058 153 V HN 0.949 nan 8.190 nan 0.000 0.440 154 T N 1.320 115.880 114.554 0.009 0.000 3.143 154 T HA 0.551 4.901 4.350 0.000 0.000 0.312 154 T C -1.312 173.338 174.700 -0.083 0.000 0.986 154 T CA -0.511 61.573 62.100 -0.027 0.000 1.024 154 T CB 1.151 70.012 68.868 -0.012 0.000 1.030 154 T HN 0.842 nan 8.240 nan 0.000 0.448 155 V N 4.564 124.408 119.914 -0.116 0.000 2.417 155 V HA 0.849 4.969 4.120 0.000 0.000 0.291 155 V C 0.199 176.160 176.094 -0.222 0.000 1.024 155 V CA 0.391 62.555 62.300 -0.226 0.000 0.861 155 V CB 1.324 32.943 31.823 -0.339 0.000 0.985 155 V HN 1.354 nan 8.190 nan 0.000 0.436 156 T N 3.363 117.776 114.554 -0.234 0.000 2.919 156 T HA 0.727 5.077 4.350 0.000 0.000 0.282 156 T C -1.085 173.440 174.700 -0.292 0.000 1.020 156 T CA -0.710 61.294 62.100 -0.160 0.000 0.994 156 T CB 1.786 70.644 68.868 -0.017 0.000 1.180 156 T HN 0.737 nan 8.240 nan 0.000 0.566 157 W N 0.151 121.445 121.300 -0.009 0.000 3.259 157 W HA 0.498 5.158 4.660 0.000 0.000 0.331 157 W C 0.270 176.786 176.519 -0.004 0.000 1.144 157 W CA -0.844 56.494 57.345 -0.010 0.000 1.227 157 W CB 1.222 30.669 29.460 -0.022 0.000 1.371 157 W HN 0.950 nan 8.180 nan 0.000 0.491 158 N N 2.512 121.395 118.700 0.306 0.000 2.693 158 N HA -0.264 4.477 4.740 0.000 0.000 0.250 158 N C 0.242 175.826 175.510 0.124 0.000 1.033 158 N CA 1.289 54.444 53.050 0.175 0.000 0.747 158 N CB -0.539 38.035 38.487 0.146 0.000 0.964 158 N HN 0.580 nan 8.380 nan 0.000 0.540 159 S N -2.948 112.815 115.700 0.105 0.000 3.491 159 S HA -0.215 4.256 4.470 0.000 0.000 0.371 159 S C 1.324 175.960 174.600 0.060 0.000 0.980 159 S CA 1.493 59.728 58.200 0.057 0.000 1.204 159 S CB -1.722 61.500 63.200 0.036 0.000 0.915 159 S HN 1.083 nan 8.310 nan 0.000 0.482 160 G N 0.100 108.952 108.800 0.087 0.000 2.981 160 G HA2 -0.290 3.670 3.960 0.000 0.000 0.199 160 G HA3 -0.290 3.670 3.960 0.000 0.000 0.199 160 G C 0.970 175.917 174.900 0.077 0.000 1.586 160 G CA 0.377 45.519 45.100 0.071 0.000 1.162 160 G HN 0.964 nan 8.290 nan 0.000 0.538 161 S N 0.718 116.458 115.700 0.068 0.000 2.372 161 S HA -0.026 4.445 4.470 0.000 0.000 0.227 161 S C 1.296 175.923 174.600 0.045 0.000 1.044 161 S CA 1.130 59.360 58.200 0.049 0.000 1.050 161 S CB -0.248 62.979 63.200 0.045 0.000 0.901 161 S HN 0.519 nan 8.310 nan 0.000 0.447 162 L N 2.902 124.168 121.223 0.072 0.000 2.454 162 L HA 0.128 4.469 4.340 0.000 0.000 0.284 162 L C 0.722 177.604 176.870 0.019 0.000 1.139 162 L CA -0.012 54.835 54.840 0.012 0.000 0.911 162 L CB 0.339 42.382 42.059 -0.027 0.000 1.262 162 L HN 0.387 nan 8.230 nan 0.000 0.453 163 S N 0.159 115.851 115.700 -0.012 0.000 2.653 163 S HA 0.047 4.517 4.470 0.000 0.000 0.259 163 S C 0.769 175.343 174.600 -0.044 0.000 1.076 163 S CA -0.193 58.011 58.200 0.007 0.000 1.051 163 S CB 0.394 63.608 63.200 0.022 0.000 0.994 163 S HN 0.495 nan 8.310 nan 0.000 0.552 164 S N 0.948 116.605 115.700 -0.072 0.000 2.593 164 S HA 0.475 4.945 4.470 0.000 0.000 0.269 164 S C 1.429 175.928 174.600 -0.170 0.000 1.334 164 S CA 0.695 58.832 58.200 -0.105 0.000 1.015 164 S CB 0.008 63.160 63.200 -0.081 0.000 0.912 164 S HN 1.621 nan 8.310 nan 0.000 0.541 165 G N 1.440 110.118 108.800 -0.203 0.000 2.244 165 G HA2 -0.228 3.732 3.960 0.000 0.000 0.274 165 G HA3 -0.228 3.732 3.960 0.000 0.000 0.274 165 G C 0.230 174.919 174.900 -0.352 0.000 1.002 165 G CA 0.578 45.513 45.100 -0.275 0.000 0.740 165 G HN 1.369 nan 8.290 nan 0.000 0.516 166 V N 1.422 121.157 119.914 -0.300 0.000 2.432 166 V HA 0.579 4.699 4.120 0.000 0.000 0.275 166 V C -0.051 175.839 176.094 -0.340 0.000 1.043 166 V CA -1.146 61.022 62.300 -0.220 0.000 0.925 166 V CB 0.802 32.626 31.823 0.001 0.000 0.985 166 V HN 0.317 nan 8.190 nan 0.000 0.466 167 H N 4.347 123.384 119.070 -0.056 0.000 2.641 167 H HA 0.379 4.936 4.556 0.000 0.000 0.295 167 H C 0.079 175.276 175.328 -0.219 0.000 1.070 167 H CA -0.288 55.605 56.048 -0.259 0.000 1.257 167 H CB 1.172 30.663 29.762 -0.452 0.000 1.393 167 H HN 0.677 nan 8.280 nan 0.000 0.464 168 T N 4.787 119.306 114.554 -0.058 0.000 2.806 168 T HA 0.257 4.608 4.350 0.000 0.000 0.290 168 T C 0.397 175.027 174.700 -0.116 0.000 0.966 168 T CA -0.320 61.800 62.100 0.034 0.000 1.060 168 T CB 0.201 69.097 68.868 0.046 0.000 0.927 168 T HN 0.202 nan 8.240 nan 0.000 0.485 169 F N 3.839 123.843 119.950 0.089 0.000 2.385 169 F HA 0.393 4.921 4.527 0.000 0.000 0.336 169 F C -1.722 174.114 175.800 0.060 0.000 1.100 169 F CA -2.528 55.513 58.000 0.068 0.000 1.116 169 F CB 0.517 39.550 39.000 0.056 0.000 1.166 169 F HN 0.342 nan 8.300 nan 0.000 0.511 170 P HA 0.135 nan 4.420 nan 0.000 0.269 170 P C -0.677 176.733 177.300 0.184 0.000 1.209 170 P CA -0.268 62.919 63.100 0.145 0.000 0.776 170 P CB 0.499 32.267 31.700 0.114 0.000 0.876 171 A N 2.523 125.451 122.820 0.179 0.000 2.366 171 A HA 0.466 4.786 4.320 0.000 0.000 0.250 171 A C -0.032 177.726 177.584 0.290 0.000 1.099 171 A CA -0.008 52.187 52.037 0.264 0.000 0.794 171 A CB -0.119 19.090 19.000 0.349 0.000 1.056 171 A HN 0.436 nan 8.150 nan 0.000 0.499 172 V N -1.320 118.797 119.914 0.338 0.000 2.925 172 V HA 0.513 4.633 4.120 0.000 0.000 0.311 172 V C -0.289 175.892 176.094 0.146 0.000 1.104 172 V CA -0.927 61.513 62.300 0.233 0.000 0.954 172 V CB 1.614 33.515 31.823 0.130 0.000 1.022 172 V HN 0.784 nan 8.190 nan 0.000 0.427 173 L N 2.462 123.679 121.223 -0.010 0.000 2.278 173 L HA 0.402 4.742 4.340 0.000 0.000 0.287 173 L C 0.444 177.252 176.870 -0.103 0.000 1.072 173 L CA 0.460 55.178 54.840 -0.203 0.000 0.819 173 L CB 1.470 43.424 42.059 -0.174 0.000 1.176 173 L HN 1.024 nan 8.230 nan 0.000 0.435 174 Q N 1.943 121.672 119.800 -0.119 0.000 2.679 174 Q HA 0.185 4.525 4.340 0.000 0.000 0.255 174 Q C 0.085 176.029 176.000 -0.093 0.000 1.053 174 Q CA 0.007 55.768 55.803 -0.070 0.000 0.620 174 Q CB 0.657 29.373 28.738 -0.035 0.000 3.775 174 Q HN 0.568 nan 8.270 nan 0.000 0.446 175 S N 2.042 117.686 115.700 -0.093 0.000 2.921 175 S HA 0.130 4.600 4.470 0.000 0.000 0.244 175 S C -1.420 173.078 174.600 -0.171 0.000 1.291 175 S CA 0.257 58.394 58.200 -0.104 0.000 1.010 175 S CB -0.522 62.636 63.200 -0.070 0.000 1.255 175 S HN 0.623 nan 8.310 nan 0.000 0.492 176 D N 1.855 122.125 120.400 -0.216 0.000 2.781 176 D HA -0.233 4.408 4.640 0.000 0.000 0.221 176 D C -0.389 175.661 176.300 -0.417 0.000 1.224 176 D CA 0.842 54.629 54.000 -0.356 0.000 0.625 176 D CB -1.247 39.297 40.800 -0.428 0.000 0.987 176 D HN 0.390 nan 8.370 nan 0.000 0.402 177 L N 0.062 121.120 121.223 -0.274 0.000 2.431 177 L HA 0.483 4.823 4.340 0.000 0.000 0.266 177 L C -0.885 175.902 176.870 -0.138 0.000 0.978 177 L CA -1.279 53.485 54.840 -0.127 0.000 0.822 177 L CB 1.523 43.561 42.059 -0.035 0.000 1.310 177 L HN 0.027 nan 8.230 nan 0.000 0.409 178 Y N 1.268 121.700 120.300 0.220 0.000 2.326 178 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 178 Y C 0.467 176.615 175.900 0.414 0.000 1.023 178 Y CA -0.068 58.228 58.100 0.328 0.000 1.143 178 Y CB 2.022 40.525 38.460 0.072 0.000 1.183 178 Y HN 0.350 nan 8.280 nan 0.000 0.485 179 T N 5.124 119.919 114.554 0.401 0.000 2.909 179 T HA 0.747 5.098 4.350 0.000 0.000 0.299 179 T C -1.882 172.911 174.700 0.155 0.000 1.073 179 T CA -0.632 61.593 62.100 0.208 0.000 0.999 179 T CB 0.832 69.760 68.868 0.099 0.000 1.098 179 T HN 0.607 nan 8.240 nan 0.000 0.477 180 L N 2.920 124.163 121.223 0.035 0.000 2.545 180 L HA 0.799 5.139 4.340 0.000 0.000 0.258 180 L C -1.186 175.683 176.870 -0.001 0.000 0.942 180 L CA -0.315 54.550 54.840 0.040 0.000 0.855 180 L CB 2.109 44.173 42.059 0.009 0.000 1.374 180 L HN 0.790 nan 8.230 nan 0.000 0.411 181 S N 1.531 117.273 115.700 0.070 0.000 2.595 181 S HA 0.836 5.306 4.470 0.000 0.000 0.281 181 S C -0.951 173.807 174.600 0.264 0.000 1.117 181 S CA -0.730 57.516 58.200 0.077 0.000 0.873 181 S CB 1.826 65.018 63.200 -0.014 0.000 1.108 181 S HN 0.696 nan 8.310 nan 0.000 0.477 182 S N 1.028 116.898 115.700 0.283 0.000 2.677 182 S HA 0.601 5.071 4.470 0.000 0.000 0.283 182 S C -0.465 174.453 174.600 0.530 0.000 1.159 182 S CA -0.478 58.001 58.200 0.465 0.000 1.001 182 S CB 1.174 64.558 63.200 0.307 0.000 1.032 182 S HN 1.191 nan 8.310 nan 0.000 0.487 183 S N 3.937 119.986 115.700 0.581 0.000 2.548 183 S HA 0.665 5.135 4.470 0.000 0.000 0.277 183 S C -0.314 174.391 174.600 0.174 0.000 1.315 183 S CA -0.362 58.060 58.200 0.370 0.000 1.050 183 S CB 1.057 64.522 63.200 0.443 0.000 0.918 183 S HN 1.033 nan 8.310 nan 0.000 0.497 184 V N 3.608 123.405 119.914 -0.195 0.000 2.841 184 V HA 0.748 4.868 4.120 0.000 0.000 0.310 184 V C -0.871 174.961 176.094 -0.436 0.000 1.090 184 V CA -0.288 61.695 62.300 -0.528 0.000 0.930 184 V CB 2.574 33.618 31.823 -1.299 0.000 1.014 184 V HN 1.123 nan 8.190 nan 0.000 0.425 185 T N 5.426 119.785 114.554 -0.324 0.000 2.841 185 T HA 0.684 5.034 4.350 0.000 0.000 0.285 185 T C -0.647 173.936 174.700 -0.194 0.000 0.991 185 T CA -0.334 61.633 62.100 -0.221 0.000 0.966 185 T CB 1.388 70.186 68.868 -0.117 0.000 0.962 185 T HN 1.152 nan 8.240 nan 0.000 0.438 186 V N 0.921 120.739 119.914 -0.160 0.000 3.102 186 V HA 0.849 4.969 4.120 0.000 0.000 0.312 186 V C -3.158 172.917 176.094 -0.033 0.000 1.135 186 V CA -3.425 58.813 62.300 -0.103 0.000 1.022 186 V CB 1.900 33.657 31.823 -0.110 0.000 1.056 186 V HN 0.492 nan 8.190 nan 0.000 0.436 187 P HA 0.177 nan 4.420 nan 0.000 0.265 187 P C 0.918 178.259 177.300 0.067 0.000 1.193 187 P CA 0.568 63.681 63.100 0.022 0.000 0.765 187 P CB 0.797 32.507 31.700 0.016 0.000 0.823 188 S N 1.261 117.007 115.700 0.076 0.000 2.419 188 S HA -0.176 4.294 4.470 0.000 0.000 0.233 188 S C 1.843 176.501 174.600 0.097 0.000 1.016 188 S CA 1.410 59.682 58.200 0.120 0.000 0.974 188 S CB -1.284 61.966 63.200 0.085 0.000 0.786 188 S HN 0.569 nan 8.310 nan 0.000 0.492 189 S N 2.505 118.240 115.700 0.058 0.000 2.399 189 S HA -0.134 4.336 4.470 0.000 0.000 0.231 189 S C 1.875 176.504 174.600 0.049 0.000 1.022 189 S CA 1.358 59.579 58.200 0.035 0.000 0.983 189 S CB -1.516 61.698 63.200 0.023 0.000 0.803 189 S HN 0.760 nan 8.310 nan 0.000 0.480 190 T N -3.742 110.860 114.554 0.081 0.000 3.148 190 T HA 0.236 4.586 4.350 0.000 0.000 0.253 190 T C -0.244 174.566 174.700 0.183 0.000 1.134 190 T CA -0.285 61.872 62.100 0.095 0.000 1.051 190 T CB -0.565 68.346 68.868 0.071 0.000 0.959 190 T HN 0.671 nan 8.240 nan 0.000 0.525 191 W N 1.454 122.744 121.300 -0.018 0.000 3.571 191 W HA 0.400 5.060 4.660 0.000 0.000 0.294 191 W C -2.592 173.923 176.519 -0.007 0.000 1.257 191 W CA -1.924 55.414 57.345 -0.013 0.000 1.206 191 W CB 1.473 30.919 29.460 -0.024 0.000 1.325 191 W HN -0.293 nan 8.180 nan 0.000 0.546 192 P HA -0.136 nan 4.420 nan 0.000 0.236 192 P C 1.437 178.458 177.300 -0.464 0.000 1.172 192 P CA 1.448 63.684 63.100 -1.441 0.000 0.759 192 P CB 0.385 31.431 31.700 -1.090 0.000 0.843 193 S N 0.388 115.960 115.700 -0.214 0.000 2.435 193 S HA -0.223 4.248 4.470 0.000 0.000 0.250 193 S C 0.964 175.544 174.600 -0.034 0.000 1.065 193 S CA 1.458 59.605 58.200 -0.088 0.000 1.243 193 S CB -0.538 62.650 63.200 -0.021 0.000 1.158 193 S HN 0.241 nan 8.310 nan 0.000 0.430 194 E N 0.521 120.740 120.200 0.032 0.000 2.318 194 E HA 0.372 4.722 4.350 0.000 0.000 0.265 194 E C 0.085 176.765 176.600 0.134 0.000 1.069 194 E CA 0.018 56.458 56.400 0.067 0.000 0.893 194 E CB 1.251 30.997 29.700 0.076 0.000 1.076 194 E HN 0.470 nan 8.360 nan 0.000 0.414 195 T N -0.138 114.493 114.554 0.128 0.000 2.868 195 T HA 0.359 4.709 4.350 0.000 0.000 0.292 195 T C -0.614 174.227 174.700 0.234 0.000 1.028 195 T CA -0.598 61.611 62.100 0.182 0.000 1.059 195 T CB 0.796 69.739 68.868 0.125 0.000 0.991 195 T HN 0.266 nan 8.240 nan 0.000 0.531 196 V N 3.452 123.542 119.914 0.293 0.000 2.498 196 V HA 0.557 4.677 4.120 0.000 0.000 0.283 196 V C -0.683 175.588 176.094 0.295 0.000 1.015 196 V CA -0.373 62.060 62.300 0.222 0.000 0.867 196 V CB 1.510 33.379 31.823 0.077 0.000 1.025 196 V HN 1.144 nan 8.190 nan 0.000 0.441 197 T N 6.525 121.262 114.554 0.306 0.000 2.771 197 T HA 0.501 4.851 4.350 0.000 0.000 0.281 197 T C 0.186 175.019 174.700 0.222 0.000 0.982 197 T CA -0.166 62.081 62.100 0.245 0.000 0.978 197 T CB 0.799 69.752 68.868 0.142 0.000 0.930 197 T HN 1.140 nan 8.240 nan 0.000 0.447 198 c N 3.299 121.842 118.600 -0.093 0.000 2.382 198 c HA 0.736 5.307 4.570 0.000 0.000 0.363 198 c C -0.190 173.646 174.090 -0.423 0.000 1.213 198 c CA -1.123 54.739 56.329 -0.779 0.000 2.363 198 c CB -0.041 41.515 42.510 -1.590 0.000 2.397 198 c HN 0.854 nan 8.230 nan 0.000 0.573 199 N N 1.766 120.212 118.700 -0.424 0.000 2.480 199 N HA 0.504 5.244 4.740 0.000 0.000 0.289 199 N C -0.941 174.424 175.510 -0.241 0.000 1.073 199 N CA -0.319 52.589 53.050 -0.238 0.000 0.885 199 N CB 1.874 40.282 38.487 -0.133 0.000 1.421 199 N HN 0.822 nan 8.380 nan 0.000 0.503 200 V N -1.002 118.790 119.914 -0.202 0.000 2.732 200 V HA 1.034 5.154 4.120 0.000 0.000 0.310 200 V C 0.078 176.116 176.094 -0.092 0.000 1.053 200 V CA -0.907 61.292 62.300 -0.169 0.000 0.957 200 V CB 1.333 33.041 31.823 -0.192 0.000 1.018 200 V HN 0.835 nan 8.190 nan 0.000 0.452 201 A N 2.144 124.935 122.820 -0.048 0.000 2.547 201 A HA 0.779 5.099 4.320 0.000 0.000 0.297 201 A C -1.090 176.544 177.584 0.084 0.000 1.056 201 A CA -0.473 51.568 52.037 0.007 0.000 0.688 201 A CB 1.548 20.541 19.000 -0.012 0.000 1.282 201 A HN 1.434 nan 8.150 nan 0.000 0.400 202 H N 2.470 121.540 119.070 0.000 0.000 3.149 202 H HA 0.390 4.946 4.556 0.000 0.000 0.334 202 H C -3.254 172.088 175.328 0.023 0.000 1.000 202 H CA -1.469 54.607 56.048 0.048 0.000 1.415 202 H CB 2.349 32.196 29.762 0.142 0.000 1.819 202 H HN 0.367 nan 8.280 nan 0.000 0.486 203 P HA 0.228 nan 4.420 nan 0.000 0.270 203 P C -0.218 176.813 177.300 -0.448 0.000 1.242 203 P CA 0.921 63.822 63.100 -0.331 0.000 0.768 203 P CB 0.950 32.532 31.700 -0.197 0.000 0.820 204 A N 2.809 125.499 122.820 -0.217 0.000 4.702 204 A HA -0.036 4.284 4.320 0.000 0.000 0.142 204 A C 1.131 178.718 177.584 0.005 0.000 1.266 204 A CA 0.290 52.275 52.037 -0.086 0.000 1.504 204 A CB -2.156 16.820 19.000 -0.039 0.000 0.638 204 A HN 0.337 nan 8.150 nan 0.000 0.628 205 S N -1.087 114.589 115.700 -0.039 0.000 3.146 205 S HA -0.220 4.250 4.470 0.000 0.000 0.285 205 S C 0.470 175.081 174.600 0.018 0.000 1.293 205 S CA 1.205 59.399 58.200 -0.009 0.000 1.137 205 S CB -1.986 61.211 63.200 -0.006 0.000 1.357 205 S HN 2.025 nan 8.310 nan 0.000 0.678 206 S N 2.432 118.164 115.700 0.054 0.000 2.510 206 S HA 0.402 4.872 4.470 0.000 0.000 0.279 206 S C 0.528 175.141 174.600 0.021 0.000 1.284 206 S CA 0.145 58.371 58.200 0.044 0.000 1.059 206 S CB 0.981 64.218 63.200 0.061 0.000 0.901 206 S HN 0.604 nan 8.310 nan 0.000 0.491 207 T N -1.025 113.530 114.554 0.001 0.000 2.893 207 T HA 0.674 5.024 4.350 0.000 0.000 0.324 207 T C -0.445 174.240 174.700 -0.025 0.000 1.082 207 T CA -0.904 61.187 62.100 -0.016 0.000 0.983 207 T CB 0.683 69.542 68.868 -0.015 0.000 1.005 207 T HN 0.647 nan 8.240 nan 0.000 0.475 208 K N 2.831 123.204 120.400 -0.045 0.000 2.293 208 K HA 0.692 5.012 4.320 0.000 0.000 0.267 208 K C -0.438 176.119 176.600 -0.073 0.000 1.010 208 K CA -0.813 55.442 56.287 -0.053 0.000 0.875 208 K CB 1.376 33.836 32.500 -0.068 0.000 1.106 208 K HN 0.689 nan 8.250 nan 0.000 0.450 209 V N 3.863 123.748 119.914 -0.048 0.000 2.334 209 V HA 0.274 4.395 4.120 0.000 0.000 0.267 209 V C -0.583 175.496 176.094 -0.025 0.000 1.040 209 V CA -0.550 61.724 62.300 -0.044 0.000 0.866 209 V CB 0.962 32.775 31.823 -0.018 0.000 1.019 209 V HN 0.938 nan 8.190 nan 0.000 0.468 210 D N 4.722 125.098 120.400 -0.040 0.000 2.593 210 D HA 0.247 4.887 4.640 0.000 0.000 0.251 210 D C -0.559 175.766 176.300 0.042 0.000 1.140 210 D CA -0.561 53.439 54.000 -0.000 0.000 0.855 210 D CB 1.866 42.655 40.800 -0.017 0.000 1.267 210 D HN 0.398 nan 8.370 nan 0.000 0.532 211 K N 2.338 122.791 120.400 0.089 0.000 2.267 211 K HA 0.293 4.614 4.320 0.000 0.000 0.282 211 K C 0.045 176.756 176.600 0.185 0.000 1.078 211 K CA -0.545 55.829 56.287 0.145 0.000 0.903 211 K CB 0.541 33.119 32.500 0.130 0.000 1.111 211 K HN 0.384 nan 8.250 nan 0.000 0.475 212 K N 4.365 124.902 120.400 0.228 0.000 2.511 212 K HA 0.114 4.434 4.320 0.000 0.000 0.280 212 K C -0.270 176.559 176.600 0.381 0.000 1.008 212 K CA 0.582 57.006 56.287 0.229 0.000 1.050 212 K CB -0.168 32.385 32.500 0.089 0.000 0.889 212 K HN 0.704 nan 8.250 nan 0.000 0.484 213 I N 1.511 122.309 120.570 0.380 0.000 2.644 213 I HA 0.164 4.334 4.170 0.000 0.000 0.291 213 I C 0.063 176.403 176.117 0.372 0.000 1.180 213 I CA -1.461 60.079 61.300 0.400 0.000 1.040 213 I CB 2.463 40.589 38.000 0.210 0.000 1.255 213 I HN 0.606 nan 8.210 nan 0.000 0.422 214 V N 4.452 124.547 119.914 0.301 0.000 2.795 214 V HA 0.028 4.148 4.120 0.000 0.000 0.298 214 V C -2.240 173.904 176.094 0.083 0.000 1.107 214 V CA -0.642 61.713 62.300 0.092 0.000 1.270 214 V CB -1.107 30.595 31.823 -0.201 0.000 0.831 214 V HN 0.590 nan 8.190 nan 0.000 0.473 215 P HA 0.368 nan 4.420 nan 0.000 0.301 215 P C -0.105 177.218 177.300 0.038 0.000 1.385 215 P CA -0.920 62.221 63.100 0.068 0.000 0.902 215 P CB 1.128 32.878 31.700 0.083 0.000 0.965 216 R N 4.432 124.946 120.500 0.023 0.000 4.470 216 R HA -0.125 4.216 4.340 0.000 0.000 0.158 216 R C 0.142 176.449 176.300 0.012 0.000 0.332 216 R CA 1.547 57.655 56.100 0.013 0.000 0.887 216 R CB -1.144 29.162 30.300 0.010 0.000 0.993 216 R HN 0.677 nan 8.270 nan 0.000 0.256 217 D N 0.000 120.405 120.400 0.008 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.005 54.000 0.008 0.000 0.868 217 D CB 0.000 40.803 40.800 0.005 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683