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 3da2_1_B DATA FIRST_RESID 5 DATA SEQUENCE SWGYREHNGP IHWKEFFPIA DGDQQSPIEI KTKEVKYDSS LRPLSIKYDP DATA SEQUENCE SSAKIISNSG HSFNVDFDDT ENKSVLRGGP LTGSYRLRQV HLHWGSADDH DATA SEQUENCE GSEHIVDGVS YAAELHVVHW NSDKYPSFVE AAHEPDGLAV LGVFLQIGEP DATA SEQUENCE NSQLQKITDT LDSIKEKGKQ TRFTNFDLLS LLPPSWDYWT YPGSLTVPPL DATA SEQUENCE LESVTWIVLK QPINISSQQL AKFRSLLCTA EGEAAAFLVS NHRPPQPLKG DATA SEQUENCE RKVRASF 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.647 174.600 0.078 0.000 1.055 5 S CA 0.000 58.258 58.200 0.097 0.000 1.107 5 S CB 0.000 63.222 63.200 0.037 0.000 0.593 6 W N 3.452 124.758 121.300 0.009 0.000 2.148 6 W HA 0.627 5.288 4.660 0.002 0.000 0.347 6 W C 0.139 176.628 176.519 -0.049 0.000 1.288 6 W CA 0.571 57.884 57.345 -0.053 0.000 1.252 6 W CB -0.250 28.999 29.460 -0.352 0.000 1.156 6 W HN 1.244 nan 8.180 nan 0.000 0.580 7 G N 1.483 110.380 108.800 0.163 0.000 2.588 7 G HA2 0.377 4.339 3.960 0.003 0.000 0.281 7 G HA3 0.377 4.339 3.960 0.003 0.000 0.281 7 G C -1.852 173.036 174.900 -0.021 0.000 1.223 7 G CA -0.730 44.339 45.100 -0.051 0.000 0.871 7 G HN 0.451 nan 8.290 nan 0.000 0.492 8 Y N 0.529 120.965 120.300 0.227 0.000 2.682 8 Y HA 0.474 5.025 4.550 0.003 0.000 0.251 8 Y C 1.415 177.363 175.900 0.080 0.000 1.172 8 Y CA -0.447 57.752 58.100 0.166 0.000 1.186 8 Y CB 0.745 39.278 38.460 0.122 0.000 1.216 8 Y HN 0.080 nan 8.280 nan 0.000 0.540 9 R N 0.034 120.617 120.500 0.139 0.000 2.541 9 R HA 0.166 4.508 4.340 0.003 0.000 0.254 9 R C 1.452 177.808 176.300 0.092 0.000 1.130 9 R CA -0.350 55.823 56.100 0.121 0.000 1.152 9 R CB 0.569 30.953 30.300 0.141 0.000 1.222 9 R HN 0.041 nan 8.270 nan 0.000 0.579 10 E N 0.761 121.052 120.200 0.152 0.000 2.049 10 E HA -0.261 4.091 4.350 0.003 0.000 0.198 10 E C 1.698 178.398 176.600 0.166 0.000 1.007 10 E CA 2.125 58.624 56.400 0.165 0.000 0.809 10 E CB -0.069 29.733 29.700 0.169 0.000 0.749 10 E HN 0.690 nan 8.360 nan 0.000 0.450 11 H N -0.906 118.173 119.070 0.016 0.000 2.512 11 H HA 0.069 4.627 4.556 0.003 0.000 0.279 11 H C 0.681 175.852 175.328 -0.262 0.000 0.999 11 H CA 1.306 57.259 56.048 -0.158 0.000 1.283 11 H CB -0.176 29.529 29.762 -0.095 0.000 1.421 11 H HN 0.330 nan 8.280 nan 0.000 0.554 12 N N 0.624 119.015 118.700 -0.514 0.000 2.194 12 N HA 0.146 4.888 4.740 0.003 0.000 0.231 12 N C 0.747 176.352 175.510 0.158 0.000 1.247 12 N CA 0.173 53.078 53.050 -0.240 0.000 0.884 12 N CB 0.032 38.269 38.487 -0.417 0.000 1.146 12 N HN 0.274 nan 8.380 nan 0.000 0.516 13 G N 1.165 110.049 108.800 0.141 0.000 2.588 13 G HA2 0.320 4.281 3.960 0.003 0.000 0.281 13 G HA3 0.320 4.281 3.960 0.003 0.000 0.281 13 G C -1.517 173.101 174.900 -0.469 0.000 1.236 13 G CA -1.219 43.885 45.100 0.006 0.000 0.969 13 G HN -0.094 nan 8.290 nan 0.000 0.504 14 P HA -0.189 nan 4.420 nan 0.000 0.218 14 P C 1.937 178.701 177.300 -0.893 0.000 1.154 14 P CA 0.734 62.788 63.100 -1.744 0.000 0.872 14 P CB 0.106 31.153 31.700 -1.089 0.000 0.790 15 I N -1.650 118.600 120.570 -0.534 0.000 2.567 15 I HA -0.204 3.968 4.170 0.003 0.000 0.257 15 I C 1.759 177.636 176.117 -0.400 0.000 1.184 15 I CA 1.650 62.699 61.300 -0.418 0.000 1.451 15 I CB -0.632 37.126 38.000 -0.405 0.000 1.089 15 I HN 0.093 nan 8.210 nan 0.000 0.441 16 H N -2.308 116.689 119.070 -0.122 0.000 2.575 16 H HA -0.007 4.551 4.556 0.003 0.000 0.267 16 H C 1.481 176.937 175.328 0.213 0.000 0.966 16 H CA 0.277 56.351 56.048 0.044 0.000 1.165 16 H CB -0.070 29.740 29.762 0.080 0.000 1.433 16 H HN 0.361 nan 8.280 nan 0.000 0.544 17 W N 2.667 124.033 121.300 0.110 0.000 2.363 17 W HA -0.151 4.512 4.660 0.005 0.000 0.296 17 W C 2.310 178.926 176.519 0.162 0.000 1.212 17 W CA 0.919 58.345 57.345 0.136 0.000 1.260 17 W CB -0.365 29.091 29.460 -0.006 0.000 1.131 17 W HN 0.313 nan 8.180 nan 0.000 0.530 18 K N 0.608 121.183 120.400 0.291 0.000 2.281 18 K HA -0.190 4.132 4.320 0.003 0.000 0.203 18 K C 1.345 178.019 176.600 0.123 0.000 1.046 18 K CA 1.814 58.209 56.287 0.179 0.000 0.938 18 K CB -0.693 31.863 32.500 0.093 0.000 0.737 18 K HN 0.164 nan 8.250 nan 0.000 0.458 19 E N -0.170 120.111 120.200 0.136 0.000 2.204 19 E HA -0.162 4.189 4.350 0.003 0.000 0.194 19 E C 1.963 178.562 176.600 -0.003 0.000 0.989 19 E CA 1.737 58.184 56.400 0.078 0.000 0.824 19 E CB -0.153 29.619 29.700 0.121 0.000 0.756 19 E HN 0.574 nan 8.360 nan 0.000 0.477 20 F N -0.182 119.736 119.950 -0.054 0.000 2.602 20 F HA 0.337 4.866 4.527 0.003 0.000 0.284 20 F C 0.889 176.331 175.800 -0.598 0.000 1.111 20 F CA -0.337 57.436 58.000 -0.379 0.000 1.405 20 F CB 0.191 38.831 39.000 -0.601 0.000 1.121 20 F HN -0.132 nan 8.300 nan 0.000 0.603 21 F N 1.122 121.067 119.950 -0.010 0.000 2.451 21 F HA 0.461 4.989 4.527 0.002 0.000 0.367 21 F C -2.074 173.721 175.800 -0.009 0.000 1.100 21 F CA -2.889 55.086 58.000 -0.041 0.000 1.171 21 F CB 0.857 39.788 39.000 -0.116 0.000 1.405 21 F HN -0.184 nan 8.300 nan 0.000 0.482 22 P HA -0.214 nan 4.420 nan 0.000 0.218 22 P C 1.945 179.291 177.300 0.077 0.000 1.146 22 P CA 1.033 64.175 63.100 0.070 0.000 0.813 22 P CB 0.392 32.112 31.700 0.034 0.000 0.778 23 I N -0.052 120.571 120.570 0.089 0.000 2.700 23 I HA -0.156 4.015 4.170 0.003 0.000 0.261 23 I C 1.983 178.135 176.117 0.059 0.000 1.219 23 I CA 0.354 61.691 61.300 0.061 0.000 1.463 23 I CB -1.226 36.801 38.000 0.044 0.000 1.092 23 I HN -0.148 nan 8.210 nan 0.000 0.452 24 A N -0.488 122.388 122.820 0.092 0.000 1.986 24 A HA -0.212 4.109 4.320 0.003 0.000 0.220 24 A C 1.702 179.319 177.584 0.055 0.000 1.171 24 A CA 2.026 54.120 52.037 0.095 0.000 0.640 24 A CB -0.561 18.539 19.000 0.168 0.000 0.811 24 A HN 0.455 nan 8.150 nan 0.000 0.451 25 D N -0.354 120.073 120.400 0.045 0.000 2.491 25 D HA 0.267 4.909 4.640 0.003 0.000 0.228 25 D C 0.917 177.230 176.300 0.023 0.000 1.183 25 D CA 0.485 54.499 54.000 0.024 0.000 0.827 25 D CB -0.094 40.717 40.800 0.019 0.000 0.989 25 D HN 0.383 nan 8.370 nan 0.000 0.494 26 G N 0.047 108.865 108.800 0.029 0.000 2.653 26 G HA2 0.015 3.977 3.960 0.003 0.000 0.265 26 G HA3 0.015 3.977 3.960 0.003 0.000 0.265 26 G C 0.609 175.526 174.900 0.028 0.000 1.237 26 G CA -0.300 44.816 45.100 0.028 0.000 0.946 26 G HN -0.070 nan 8.290 nan 0.000 0.522 27 D N -0.744 119.675 120.400 0.031 0.000 2.350 27 D HA 0.049 4.691 4.640 0.003 0.000 0.213 27 D C 0.915 177.247 176.300 0.052 0.000 1.031 27 D CA 0.652 54.672 54.000 0.034 0.000 0.861 27 D CB 0.570 41.389 40.800 0.031 0.000 0.926 27 D HN 0.412 nan 8.370 nan 0.000 0.520 28 Q N 0.752 120.590 119.800 0.064 0.000 2.506 28 Q HA 0.171 4.513 4.340 0.003 0.000 0.380 28 Q C -0.321 175.750 176.000 0.119 0.000 0.867 28 Q CA -0.316 55.548 55.803 0.102 0.000 1.093 28 Q CB 1.263 30.060 28.738 0.099 0.000 1.388 28 Q HN 0.053 nan 8.270 nan 0.000 0.400 29 Q N 0.485 120.342 119.800 0.093 0.000 2.227 29 Q HA 0.495 4.837 4.340 0.003 0.000 0.245 29 Q C -0.293 175.768 176.000 0.101 0.000 0.926 29 Q CA -0.003 55.850 55.803 0.084 0.000 0.895 29 Q CB 1.994 30.757 28.738 0.042 0.000 1.230 29 Q HN 0.145 nan 8.270 nan 0.000 0.450 30 S N 1.713 117.462 115.700 0.081 0.000 2.568 30 S HA 0.615 5.086 4.470 0.003 0.000 0.293 30 S C -2.456 172.076 174.600 -0.112 0.000 1.089 30 S CA -1.165 57.030 58.200 -0.009 0.000 0.945 30 S CB 2.051 65.277 63.200 0.044 0.000 1.077 30 S HN 0.427 nan 8.310 nan 0.000 0.485 31 P HA 0.338 nan 4.420 nan 0.000 0.272 31 P C -0.663 176.425 177.300 -0.354 0.000 1.240 31 P CA -0.457 62.261 63.100 -0.637 0.000 0.791 31 P CB 0.319 31.529 31.700 -0.816 0.000 0.978 32 I N -3.126 117.239 120.570 -0.342 0.000 3.100 32 I HA 0.560 4.732 4.170 0.003 0.000 0.312 32 I C 0.028 176.037 176.117 -0.181 0.000 1.063 32 I CA -1.422 59.720 61.300 -0.262 0.000 1.031 32 I CB 1.601 39.361 38.000 -0.401 0.000 1.243 32 I HN 0.224 nan 8.210 nan 0.000 0.483 33 E N 2.507 122.604 120.200 -0.171 0.000 2.259 33 E HA 0.355 4.707 4.350 0.003 0.000 0.281 33 E C -1.074 175.401 176.600 -0.209 0.000 1.037 33 E CA -0.539 55.771 56.400 -0.150 0.000 0.854 33 E CB 0.877 30.503 29.700 -0.123 0.000 1.051 33 E HN 0.541 nan 8.360 nan 0.000 0.409 34 I N 5.473 125.897 120.570 -0.243 0.000 2.301 34 I HA 0.131 4.303 4.170 0.003 0.000 0.292 34 I C -0.078 175.852 176.117 -0.310 0.000 1.046 34 I CA -0.240 60.835 61.300 -0.375 0.000 1.282 34 I CB 0.755 38.364 38.000 -0.652 0.000 1.409 34 I HN 0.342 nan 8.210 nan 0.000 0.484 35 K N 4.713 124.973 120.400 -0.232 0.000 2.292 35 K HA 0.194 4.515 4.320 0.003 0.000 0.270 35 K C 1.178 177.706 176.600 -0.121 0.000 1.062 35 K CA -0.270 55.928 56.287 -0.148 0.000 0.916 35 K CB 1.135 33.572 32.500 -0.105 0.000 1.166 35 K HN 0.662 nan 8.250 nan 0.000 0.458 36 T N -2.046 112.458 114.554 -0.084 0.000 2.915 36 T HA -0.159 4.193 4.350 0.003 0.000 0.269 36 T C 1.948 176.666 174.700 0.030 0.000 1.071 36 T CA 0.840 62.944 62.100 0.007 0.000 1.132 36 T CB -0.000 68.944 68.868 0.126 0.000 0.878 36 T HN 0.263 nan 8.240 nan 0.000 0.479 37 K N 1.123 121.528 120.400 0.009 0.000 2.280 37 K HA -0.010 4.312 4.320 0.003 0.000 0.202 37 K C 1.814 178.415 176.600 0.002 0.000 1.047 37 K CA 1.400 57.693 56.287 0.010 0.000 0.942 37 K CB -0.638 31.863 32.500 0.000 0.000 0.739 37 K HN 0.804 nan 8.250 nan 0.000 0.457 38 E N -0.742 119.449 120.200 -0.015 0.000 2.498 38 E HA 0.177 4.529 4.350 0.003 0.000 0.203 38 E C -0.657 175.936 176.600 -0.011 0.000 1.013 38 E CA -0.254 56.135 56.400 -0.018 0.000 0.927 38 E CB 1.253 30.931 29.700 -0.035 0.000 1.012 38 E HN 0.095 nan 8.360 nan 0.000 0.482 39 V N 1.353 121.268 119.914 0.002 0.000 2.509 39 V HA 0.142 4.263 4.120 0.003 0.000 0.284 39 V C 0.057 176.173 176.094 0.037 0.000 1.047 39 V CA -0.423 61.894 62.300 0.028 0.000 0.952 39 V CB 1.524 33.393 31.823 0.076 0.000 0.988 39 V HN -0.157 nan 8.190 nan 0.000 0.469 40 K N 3.539 123.961 120.400 0.035 0.000 2.274 40 K HA 0.392 4.713 4.320 0.003 0.000 0.262 40 K C -0.691 175.923 176.600 0.024 0.000 0.961 40 K CA -0.810 55.495 56.287 0.031 0.000 0.833 40 K CB 1.572 34.081 32.500 0.014 0.000 1.102 40 K HN 0.602 nan 8.250 nan 0.000 0.436 41 Y N 2.179 122.425 120.300 -0.090 0.000 2.610 41 Y HA 0.171 4.723 4.550 0.003 0.000 0.332 41 Y C 0.067 175.926 175.900 -0.068 0.000 1.201 41 Y CA -0.080 57.946 58.100 -0.124 0.000 1.465 41 Y CB 0.620 39.010 38.460 -0.117 0.000 1.283 41 Y HN 0.653 nan 8.280 nan 0.000 0.563 42 D N 3.751 123.671 120.400 -0.800 0.000 2.473 42 D HA 0.129 4.770 4.640 0.003 0.000 0.253 42 D C 0.380 176.158 176.300 -0.870 0.000 1.233 42 D CA -0.017 53.590 54.000 -0.655 0.000 0.908 42 D CB 1.220 41.860 40.800 -0.267 0.000 1.170 42 D HN 0.632 nan 8.370 nan 0.000 0.558 43 S N 1.537 116.719 115.700 -0.862 0.000 2.507 43 S HA -0.159 4.313 4.470 0.003 0.000 0.235 43 S C 1.646 176.138 174.600 -0.181 0.000 0.988 43 S CA 1.038 58.969 58.200 -0.450 0.000 0.944 43 S CB -0.253 62.848 63.200 -0.165 0.000 0.762 43 S HN 0.360 nan 8.310 nan 0.000 0.526 44 S N 0.864 116.465 115.700 -0.166 0.000 2.562 44 S HA 0.264 4.736 4.470 0.003 0.000 0.221 44 S C 0.540 175.115 174.600 -0.042 0.000 0.975 44 S CA -0.493 57.663 58.200 -0.074 0.000 0.918 44 S CB -0.712 62.453 63.200 -0.059 0.000 0.772 44 S HN 0.512 nan 8.310 nan 0.000 0.531 45 L N 2.497 123.686 121.223 -0.056 0.000 2.410 45 L HA 0.332 4.673 4.340 0.003 0.000 0.273 45 L C 0.826 177.734 176.870 0.063 0.000 1.152 45 L CA -0.352 54.506 54.840 0.030 0.000 0.855 45 L CB 0.459 42.552 42.059 0.056 0.000 1.129 45 L HN 0.164 nan 8.230 nan 0.000 0.463 46 R N 3.392 123.944 120.500 0.088 0.000 2.546 46 R HA 0.382 4.724 4.340 0.003 0.000 0.266 46 R C -2.287 174.095 176.300 0.138 0.000 1.086 46 R CA -1.584 54.567 56.100 0.084 0.000 1.160 46 R CB 0.308 30.638 30.300 0.050 0.000 1.138 46 R HN 0.348 nan 8.270 nan 0.000 0.567 47 P HA 0.026 nan 4.420 nan 0.000 0.271 47 P C -0.599 176.792 177.300 0.153 0.000 1.216 47 P CA -0.000 63.195 63.100 0.158 0.000 0.776 47 P CB 0.460 32.223 31.700 0.105 0.000 0.881 48 L N 1.726 123.077 121.223 0.214 0.000 2.490 48 L HA 0.135 4.477 4.340 0.003 0.000 0.274 48 L C 0.916 177.874 176.870 0.147 0.000 1.201 48 L CA 0.529 55.426 54.840 0.095 0.000 0.869 48 L CB 0.295 42.381 42.059 0.045 0.000 1.123 48 L HN 0.402 nan 8.230 nan 0.000 0.484 49 S N 4.964 120.671 115.700 0.012 0.000 2.498 49 S HA 0.676 5.148 4.470 0.003 0.000 0.317 49 S C -0.694 173.827 174.600 -0.132 0.000 1.090 49 S CA -0.646 57.570 58.200 0.027 0.000 1.089 49 S CB 0.486 63.687 63.200 0.001 0.000 0.997 49 S HN 0.431 nan 8.310 nan 0.000 0.470 50 I N 4.757 125.233 120.570 -0.157 0.000 2.468 50 I HA 0.448 4.619 4.170 0.003 0.000 0.284 50 I C -0.488 175.391 176.117 -0.397 0.000 1.038 50 I CA -0.574 60.424 61.300 -0.503 0.000 1.083 50 I CB 1.948 39.356 38.000 -0.986 0.000 1.223 50 I HN 0.524 nan 8.210 nan 0.000 0.443 51 K N 6.775 126.939 120.400 -0.395 0.000 2.572 51 K HA 0.441 4.763 4.320 0.003 0.000 0.244 51 K C -1.990 174.554 176.600 -0.093 0.000 0.965 51 K CA -0.493 55.682 56.287 -0.186 0.000 0.943 51 K CB 1.027 33.486 32.500 -0.069 0.000 1.154 51 K HN 0.359 nan 8.250 nan 0.000 0.447 52 Y N 1.732 122.007 120.300 -0.042 0.000 2.328 52 Y HA 0.221 4.773 4.550 0.003 0.000 0.336 52 Y C -0.026 175.859 175.900 -0.025 0.000 0.960 52 Y CA -1.632 56.431 58.100 -0.062 0.000 1.134 52 Y CB 1.400 39.792 38.460 -0.113 0.000 1.166 52 Y HN 0.552 nan 8.280 nan 0.000 0.464 53 D N 5.163 125.657 120.400 0.157 0.000 2.317 53 D HA 0.204 4.845 4.640 0.003 0.000 0.252 53 D C -1.920 174.449 176.300 0.116 0.000 1.174 53 D CA -2.188 51.877 54.000 0.107 0.000 0.866 53 D CB 1.916 42.769 40.800 0.088 0.000 1.127 53 D HN 0.226 nan 8.370 nan 0.000 0.467 54 P HA -0.079 nan 4.420 nan 0.000 0.220 54 P C 0.946 178.303 177.300 0.096 0.000 1.144 54 P CA 0.785 63.933 63.100 0.080 0.000 0.800 54 P CB 0.333 32.058 31.700 0.042 0.000 0.772 55 S N -1.507 114.243 115.700 0.083 0.000 2.561 55 S HA -0.005 4.467 4.470 0.003 0.000 0.225 55 S C 1.824 176.487 174.600 0.104 0.000 0.977 55 S CA 0.643 58.886 58.200 0.071 0.000 0.926 55 S CB -0.617 62.614 63.200 0.052 0.000 0.769 55 S HN 0.182 nan 8.310 nan 0.000 0.533 56 S N 1.630 117.435 115.700 0.175 0.000 2.414 56 S HA 0.213 4.685 4.470 0.003 0.000 0.227 56 S C 1.063 175.828 174.600 0.275 0.000 1.022 56 S CA 0.249 58.598 58.200 0.249 0.000 0.958 56 S CB -0.103 63.276 63.200 0.299 0.000 0.797 56 S HN 0.604 nan 8.310 nan 0.000 0.493 57 A N 1.535 124.482 122.820 0.212 0.000 2.477 57 A HA 0.364 4.685 4.320 0.003 0.000 0.246 57 A C 0.997 178.519 177.584 -0.103 0.000 1.078 57 A CA 0.070 51.996 52.037 -0.184 0.000 0.770 57 A CB 0.327 19.280 19.000 -0.079 0.000 1.011 57 A HN 0.147 nan 8.150 nan 0.000 0.494 58 K N 1.018 121.334 120.400 -0.140 0.000 2.556 58 K HA 0.382 4.704 4.320 0.003 0.000 0.201 58 K C -0.289 176.307 176.600 -0.005 0.000 1.423 58 K CA 0.754 57.013 56.287 -0.046 0.000 1.010 58 K CB 0.454 32.940 32.500 -0.024 0.000 1.409 58 K HN 0.701 nan 8.250 nan 0.000 0.538 59 I N 1.087 121.643 120.570 -0.024 0.000 2.692 59 I HA 0.379 4.550 4.170 0.003 0.000 0.293 59 I C -1.380 174.700 176.117 -0.062 0.000 1.200 59 I CA -0.890 60.405 61.300 -0.008 0.000 1.036 59 I CB 2.996 40.981 38.000 -0.024 0.000 1.258 59 I HN -0.120 nan 8.210 nan 0.000 0.421 60 I N 4.906 125.419 120.570 -0.095 0.000 2.509 60 I HA 0.664 4.836 4.170 0.003 0.000 0.293 60 I C -0.457 175.602 176.117 -0.095 0.000 1.020 60 I CA 0.216 61.383 61.300 -0.222 0.000 1.088 60 I CB 1.653 39.291 38.000 -0.603 0.000 1.267 60 I HN 0.745 nan 8.210 nan 0.000 0.430 61 S N 4.627 120.318 115.700 -0.014 0.000 2.596 61 S HA 0.519 4.991 4.470 0.003 0.000 0.270 61 S C -1.428 173.225 174.600 0.088 0.000 1.155 61 S CA -0.899 57.313 58.200 0.021 0.000 0.827 61 S CB 1.644 64.858 63.200 0.022 0.000 1.130 61 S HN 0.594 nan 8.310 nan 0.000 0.467 62 N N 0.739 119.472 118.700 0.054 0.000 2.476 62 N HA 0.363 5.104 4.740 0.003 0.000 0.257 62 N C 0.728 176.240 175.510 0.003 0.000 0.970 62 N CA -0.172 52.917 53.050 0.066 0.000 0.938 62 N CB 1.633 40.144 38.487 0.040 0.000 1.144 62 N HN 0.707 nan 8.380 nan 0.000 0.500 63 S N 1.882 117.576 115.700 -0.010 0.000 2.562 63 S HA 0.196 4.668 4.470 0.003 0.000 0.221 63 S C 1.408 175.777 174.600 -0.386 0.000 0.975 63 S CA 0.469 58.606 58.200 -0.106 0.000 0.918 63 S CB -0.191 63.022 63.200 0.022 0.000 0.772 63 S HN 0.876 nan 8.310 nan 0.000 0.531 64 G N 1.605 110.214 108.800 -0.318 0.000 2.241 64 G HA2 -0.264 3.698 3.960 0.003 0.000 0.244 64 G HA3 -0.264 3.698 3.960 0.003 0.000 0.244 64 G C 0.700 175.305 174.900 -0.492 0.000 0.998 64 G CA 0.434 45.271 45.100 -0.439 0.000 0.621 64 G HN 0.658 nan 8.290 nan 0.000 0.519 65 H N -0.580 118.450 119.070 -0.068 0.000 3.058 65 H HA 0.559 5.116 4.556 0.002 0.000 0.258 65 H C 1.060 176.386 175.328 -0.003 0.000 1.015 65 H CA 1.021 57.060 56.048 -0.015 0.000 1.210 65 H CB 1.090 30.807 29.762 -0.076 0.000 1.481 65 H HN 0.511 nan 8.280 nan 0.000 0.492 66 S N -0.148 115.600 115.700 0.079 0.000 2.663 66 S HA 0.338 4.810 4.470 0.003 0.000 0.264 66 S C -1.807 172.915 174.600 0.204 0.000 1.112 66 S CA -0.877 57.338 58.200 0.024 0.000 0.823 66 S CB 0.288 63.336 63.200 -0.254 0.000 1.111 66 S HN 0.150 nan 8.310 nan 0.000 0.476 67 F N 2.139 122.241 119.950 0.252 0.000 2.399 67 F HA 0.803 5.332 4.527 0.003 0.000 0.328 67 F C -0.240 175.682 175.800 0.204 0.000 1.084 67 F CA -0.691 57.422 58.000 0.188 0.000 1.053 67 F CB 0.762 39.876 39.000 0.190 0.000 1.209 67 F HN 0.393 nan 8.300 nan 0.000 0.502 68 N N 2.807 121.689 118.700 0.305 0.000 2.399 68 N HA 0.369 5.111 4.740 0.003 0.000 0.284 68 N C -1.622 173.968 175.510 0.132 0.000 1.025 68 N CA -0.528 52.616 53.050 0.156 0.000 0.885 68 N CB 2.399 40.983 38.487 0.162 0.000 1.339 68 N HN 0.495 nan 8.380 nan 0.000 0.487 69 V N 2.076 122.027 119.914 0.061 0.000 2.364 69 V HA 0.214 4.335 4.120 0.003 0.000 0.272 69 V C -0.124 175.891 176.094 -0.132 0.000 1.036 69 V CA -0.638 61.600 62.300 -0.104 0.000 0.880 69 V CB 1.026 32.779 31.823 -0.117 0.000 0.991 69 V HN 0.470 nan 8.190 nan 0.000 0.460 70 D N 4.268 124.560 120.400 -0.179 0.000 2.177 70 D HA 0.540 5.182 4.640 0.003 0.000 0.247 70 D C -0.532 175.624 176.300 -0.241 0.000 1.063 70 D CA 0.109 54.056 54.000 -0.089 0.000 0.867 70 D CB 1.661 42.439 40.800 -0.037 0.000 1.168 70 D HN 0.297 nan 8.370 nan 0.000 0.445 71 F N 0.221 120.173 119.950 0.003 0.000 2.538 71 F HA 0.149 4.677 4.527 0.002 0.000 0.325 71 F C 0.857 176.676 175.800 0.032 0.000 1.066 71 F CA -1.171 56.843 58.000 0.025 0.000 0.946 71 F CB 1.213 40.206 39.000 -0.011 0.000 1.199 71 F HN 0.046 nan 8.300 nan 0.000 0.473 72 D N 2.094 122.620 120.400 0.211 0.000 2.342 72 D HA 0.028 4.670 4.640 0.003 0.000 0.260 72 D C -0.064 176.340 176.300 0.173 0.000 1.278 72 D CA 0.045 54.136 54.000 0.152 0.000 0.910 72 D CB 0.338 41.206 40.800 0.113 0.000 1.079 72 D HN 0.536 nan 8.370 nan 0.000 0.496 73 D N 1.223 121.738 120.400 0.191 0.000 2.559 73 D HA -0.038 4.603 4.640 0.003 0.000 0.234 73 D C 1.000 177.458 176.300 0.262 0.000 1.226 73 D CA -0.197 53.944 54.000 0.235 0.000 0.830 73 D CB -0.319 40.715 40.800 0.390 0.000 1.028 73 D HN 0.302 nan 8.370 nan 0.000 0.492 74 T N -3.376 111.286 114.554 0.180 0.000 3.081 74 T HA 0.108 4.459 4.350 0.003 0.000 0.255 74 T C 0.677 175.448 174.700 0.118 0.000 1.113 74 T CA 0.210 62.408 62.100 0.163 0.000 1.082 74 T CB 0.621 69.559 68.868 0.117 0.000 0.939 74 T HN 0.152 nan 8.240 nan 0.000 0.506 75 E N 0.435 120.687 120.200 0.087 0.000 2.392 75 E HA 0.419 4.771 4.350 0.003 0.000 0.269 75 E C -1.181 175.427 176.600 0.014 0.000 0.924 75 E CA -0.887 55.541 56.400 0.048 0.000 0.784 75 E CB 1.417 31.145 29.700 0.047 0.000 1.292 75 E HN -0.073 nan 8.360 nan 0.000 0.447 76 N N 1.415 120.109 118.700 -0.009 0.000 3.324 76 N HA 0.100 4.842 4.740 0.003 0.000 0.302 76 N C 0.075 175.579 175.510 -0.010 0.000 1.360 76 N CA 0.194 53.221 53.050 -0.038 0.000 1.190 76 N CB 0.266 38.718 38.487 -0.058 0.000 1.462 76 N HN 0.290 nan 8.380 nan 0.000 0.532 77 K N -0.962 119.446 120.400 0.013 0.000 2.099 77 K HA 0.192 4.514 4.320 0.003 0.000 0.203 77 K C -0.129 176.499 176.600 0.045 0.000 1.047 77 K CA 0.593 56.899 56.287 0.032 0.000 0.963 77 K CB 0.307 32.837 32.500 0.050 0.000 0.759 77 K HN 0.059 nan 8.250 nan 0.000 0.451 78 S N 1.637 117.370 115.700 0.056 0.000 2.474 78 S HA 0.337 4.809 4.470 0.003 0.000 0.321 78 S C -0.595 174.074 174.600 0.115 0.000 1.080 78 S CA -0.809 57.462 58.200 0.118 0.000 1.106 78 S CB 1.546 64.801 63.200 0.092 0.000 0.984 78 S HN 0.161 nan 8.310 nan 0.000 0.464 79 V N 2.426 122.409 119.914 0.116 0.000 2.971 79 V HA 0.825 4.947 4.120 0.003 0.000 0.309 79 V C -1.415 174.674 176.094 -0.008 0.000 1.130 79 V CA -1.109 61.227 62.300 0.060 0.000 0.964 79 V CB 1.873 33.683 31.823 -0.021 0.000 1.029 79 V HN 0.635 nan 8.190 nan 0.000 0.427 80 L N 4.490 125.681 121.223 -0.053 0.000 2.313 80 L HA 0.845 5.186 4.340 0.003 0.000 0.283 80 L C -0.109 176.657 176.870 -0.173 0.000 1.013 80 L CA 0.014 54.700 54.840 -0.255 0.000 0.816 80 L CB 1.396 43.075 42.059 -0.634 0.000 1.236 80 L HN 0.939 nan 8.230 nan 0.000 0.419 81 R N 2.780 123.182 120.500 -0.162 0.000 2.888 81 R HA 0.909 5.251 4.340 0.003 0.000 0.264 81 R C -0.190 176.038 176.300 -0.120 0.000 1.045 81 R CA -0.489 55.553 56.100 -0.097 0.000 0.962 81 R CB 1.804 32.074 30.300 -0.049 0.000 1.210 81 R HN 0.993 nan 8.270 nan 0.000 0.479 82 G N -0.149 108.604 108.800 -0.079 0.000 2.568 82 G HA2 0.167 4.129 3.960 0.003 0.000 0.222 82 G HA3 0.167 4.129 3.960 0.003 0.000 0.222 82 G C 0.419 175.269 174.900 -0.084 0.000 1.321 82 G CA -0.236 44.835 45.100 -0.048 0.000 0.893 82 G HN 1.257 nan 8.290 nan 0.000 0.569 83 G N -0.419 108.371 108.800 -0.017 0.000 2.596 83 G HA2 -0.053 3.909 3.960 0.003 0.000 0.295 83 G HA3 -0.053 3.909 3.960 0.003 0.000 0.295 83 G C -0.317 174.594 174.900 0.018 0.000 1.240 83 G CA 1.719 46.822 45.100 0.005 0.000 0.985 83 G HN 1.586 nan 8.290 nan 0.000 0.555 84 P HA 0.212 nan 4.420 nan 0.000 0.249 84 P C 0.632 177.888 177.300 -0.073 0.000 1.229 84 P CA 0.426 63.513 63.100 -0.021 0.000 0.788 84 P CB -0.022 31.666 31.700 -0.019 0.000 1.072 85 L N -0.013 121.133 121.223 -0.128 0.000 2.334 85 L HA 0.329 4.670 4.340 0.003 0.000 0.277 85 L C 0.431 177.298 176.870 -0.006 0.000 1.075 85 L CA -0.304 54.450 54.840 -0.144 0.000 0.804 85 L CB 0.943 42.810 42.059 -0.320 0.000 1.174 85 L HN -0.269 nan 8.230 nan 0.000 0.438 86 T N 2.100 116.703 114.554 0.082 0.000 2.749 86 T HA 0.615 4.967 4.350 0.003 0.000 0.287 86 T C 0.410 175.203 174.700 0.156 0.000 0.970 86 T CA 0.188 62.342 62.100 0.091 0.000 0.980 86 T CB 1.369 70.275 68.868 0.064 0.000 0.924 86 T HN 1.016 nan 8.240 nan 0.000 0.456 87 G N 2.638 111.491 108.800 0.087 0.000 2.587 87 G HA2 -0.057 3.904 3.960 0.003 0.000 0.212 87 G HA3 -0.057 3.904 3.960 0.003 0.000 0.212 87 G C -0.307 174.652 174.900 0.099 0.000 1.327 87 G CA -0.316 44.809 45.100 0.040 0.000 0.898 87 G HN 0.975 nan 8.290 nan 0.000 0.551 88 S N -0.739 114.950 115.700 -0.018 0.000 2.454 88 S HA 0.763 5.235 4.470 0.003 0.000 0.306 88 S C -1.001 173.520 174.600 -0.132 0.000 1.100 88 S CA -0.499 57.691 58.200 -0.016 0.000 1.087 88 S CB 0.909 64.058 63.200 -0.085 0.000 1.019 88 S HN 0.740 nan 8.310 nan 0.000 0.480 89 Y N 2.890 123.090 120.300 -0.167 0.000 2.328 89 Y HA 0.457 5.010 4.550 0.004 0.000 0.336 89 Y C 0.518 176.326 175.900 -0.153 0.000 0.960 89 Y CA -0.824 57.175 58.100 -0.169 0.000 1.134 89 Y CB 1.326 39.693 38.460 -0.155 0.000 1.166 89 Y HN 0.584 nan 8.280 nan 0.000 0.464 90 R N 3.258 123.599 120.500 -0.265 0.000 2.357 90 R HA 0.377 4.719 4.340 0.003 0.000 0.296 90 R C -0.925 175.294 176.300 -0.135 0.000 1.052 90 R CA -0.899 55.021 56.100 -0.301 0.000 0.988 90 R CB 0.698 30.575 30.300 -0.705 0.000 1.025 90 R HN 0.704 nan 8.270 nan 0.000 0.469 91 L N 3.975 125.151 121.223 -0.078 0.000 2.455 91 L HA 0.153 4.495 4.340 0.003 0.000 0.272 91 L C 0.751 177.494 176.870 -0.212 0.000 1.174 91 L CA 0.767 55.407 54.840 -0.334 0.000 0.869 91 L CB 0.931 42.657 42.059 -0.555 0.000 1.130 91 L HN 0.816 nan 8.230 nan 0.000 0.474 92 R N 2.591 122.958 120.500 -0.221 0.000 2.493 92 R HA 0.370 4.712 4.340 0.003 0.000 0.177 92 R C -0.257 176.068 176.300 0.041 0.000 0.861 92 R CA 0.148 56.247 56.100 -0.001 0.000 1.083 92 R CB 0.219 30.550 30.300 0.051 0.000 1.328 92 R HN 0.742 nan 8.270 nan 0.000 0.615 93 Q N -0.231 119.510 119.800 -0.098 0.000 2.391 93 Q HA 0.512 4.854 4.340 0.003 0.000 0.279 93 Q C -1.923 173.969 176.000 -0.179 0.000 1.028 93 Q CA -0.960 54.813 55.803 -0.051 0.000 0.836 93 Q CB 2.945 31.542 28.738 -0.234 0.000 1.414 93 Q HN 0.037 nan 8.270 nan 0.000 0.397 94 V N 2.333 122.186 119.914 -0.102 0.000 2.604 94 V HA 0.579 4.701 4.120 0.003 0.000 0.305 94 V C -1.098 174.678 176.094 -0.531 0.000 1.043 94 V CA -0.535 61.674 62.300 -0.152 0.000 0.888 94 V CB 1.848 33.811 31.823 0.234 0.000 0.995 94 V HN 0.822 nan 8.190 nan 0.000 0.429 95 H N 3.005 121.968 119.070 -0.178 0.000 2.907 95 H HA 0.817 5.374 4.556 0.002 0.000 0.361 95 H C -1.238 173.756 175.328 -0.556 0.000 1.194 95 H CA -0.817 54.919 56.048 -0.520 0.000 1.152 95 H CB 2.255 31.843 29.762 -0.290 0.000 1.867 95 H HN 0.506 nan 8.280 nan 0.000 0.561 96 L N 1.206 122.054 121.223 -0.625 0.000 2.401 96 L HA 0.416 4.758 4.340 0.003 0.000 0.266 96 L C -1.373 175.217 176.870 -0.468 0.000 0.991 96 L CA -0.339 54.309 54.840 -0.320 0.000 0.818 96 L CB 1.636 43.627 42.059 -0.113 0.000 1.321 96 L HN 0.688 nan 8.230 nan 0.000 0.413 97 H N 2.651 121.638 119.070 -0.138 0.000 2.572 97 H HA 0.574 5.131 4.556 0.003 0.000 0.359 97 H C -1.518 173.807 175.328 -0.006 0.000 1.134 97 H CA -0.158 55.720 56.048 -0.283 0.000 1.187 97 H CB 1.665 31.286 29.762 -0.236 0.000 1.597 97 H HN 0.765 nan 8.280 nan 0.000 0.524 98 W N 0.987 122.339 121.300 0.087 0.000 3.018 98 W HA 0.685 5.346 4.660 0.003 0.000 0.352 98 W C -0.835 175.794 176.519 0.184 0.000 1.230 98 W CA -1.278 56.109 57.345 0.071 0.000 1.162 98 W CB 0.494 29.986 29.460 0.052 0.000 1.483 98 W HN 0.725 nan 8.180 nan 0.000 0.584 99 G N -0.338 108.695 108.800 0.389 0.000 3.013 99 G HA2 0.429 4.391 3.960 0.003 0.000 0.278 99 G HA3 0.429 4.391 3.960 0.003 0.000 0.278 99 G C -0.105 175.042 174.900 0.411 0.000 1.353 99 G CA -0.453 44.904 45.100 0.429 0.000 1.043 99 G HN 0.559 nan 8.290 nan 0.000 0.523 100 S N -0.502 115.390 115.700 0.320 0.000 2.399 100 S HA 0.140 4.612 4.470 0.003 0.000 0.231 100 S C 1.178 175.885 174.600 0.178 0.000 1.022 100 S CA 1.186 59.525 58.200 0.230 0.000 0.983 100 S CB -0.115 63.185 63.200 0.166 0.000 0.803 100 S HN 0.987 nan 8.310 nan 0.000 0.480 101 A N 0.996 123.922 122.820 0.177 0.000 2.330 101 A HA 0.518 4.839 4.320 0.003 0.000 0.327 101 A C 0.145 177.811 177.584 0.137 0.000 1.155 101 A CA -0.695 51.421 52.037 0.131 0.000 0.803 101 A CB 0.691 19.756 19.000 0.109 0.000 1.208 101 A HN -0.013 nan 8.150 nan 0.000 0.477 102 D N 0.896 121.360 120.400 0.106 0.000 2.265 102 D HA -0.151 4.490 4.640 0.003 0.000 0.208 102 D C 1.052 177.405 176.300 0.090 0.000 0.977 102 D CA 1.939 55.998 54.000 0.100 0.000 0.871 102 D CB 0.137 40.983 40.800 0.078 0.000 0.925 102 D HN 0.746 nan 8.370 nan 0.000 0.485 103 D N -1.566 118.885 120.400 0.086 0.000 2.339 103 D HA -0.092 4.550 4.640 0.003 0.000 0.217 103 D C 0.105 176.463 176.300 0.096 0.000 1.050 103 D CA 0.184 54.225 54.000 0.069 0.000 0.856 103 D CB -0.287 40.545 40.800 0.054 0.000 0.922 103 D HN 0.228 nan 8.370 nan 0.000 0.518 104 H N -1.375 117.684 119.070 -0.020 0.000 2.696 104 H HA 0.487 5.045 4.556 0.003 0.000 0.221 104 H C 0.418 175.624 175.328 -0.203 0.000 1.399 104 H CA -0.092 55.911 56.048 -0.074 0.000 1.408 104 H CB 0.680 30.429 29.762 -0.023 0.000 1.853 104 H HN 0.021 nan 8.280 nan 0.000 0.546 105 G N 0.383 109.021 108.800 -0.270 0.000 2.958 105 G HA2 0.044 4.006 3.960 0.003 0.000 0.225 105 G HA3 0.044 4.006 3.960 0.003 0.000 0.225 105 G C 0.205 174.913 174.900 -0.320 0.000 1.036 105 G CA 0.334 45.235 45.100 -0.331 0.000 0.880 105 G HN 0.488 nan 8.290 nan 0.000 0.557 106 S N -0.012 115.586 115.700 -0.171 0.000 2.600 106 S HA 0.356 4.827 4.470 0.003 0.000 0.265 106 S C 0.701 175.281 174.600 -0.034 0.000 1.325 106 S CA -0.165 58.070 58.200 0.058 0.000 1.002 106 S CB 2.063 65.457 63.200 0.324 0.000 0.921 106 S HN 0.250 nan 8.310 nan 0.000 0.554 107 E N 0.542 120.788 120.200 0.076 0.000 2.045 107 E HA 0.009 4.361 4.350 0.003 0.000 0.190 107 E C -0.119 176.405 176.600 -0.127 0.000 0.968 107 E CA 0.529 56.899 56.400 -0.050 0.000 0.813 107 E CB -0.252 29.367 29.700 -0.135 0.000 0.780 107 E HN 0.757 nan 8.360 nan 0.000 0.455 108 H N 0.028 119.167 119.070 0.116 0.000 2.790 108 H HA 0.086 4.643 4.556 0.003 0.000 0.358 108 H C -0.120 175.316 175.328 0.180 0.000 1.103 108 H CA 0.234 56.367 56.048 0.142 0.000 1.426 108 H CB 0.577 30.474 29.762 0.226 0.000 1.424 108 H HN 0.031 nan 8.280 nan 0.000 0.599 109 I N 2.458 123.107 120.570 0.131 0.000 2.608 109 I HA 0.211 4.383 4.170 0.003 0.000 0.295 109 I C -0.640 175.442 176.117 -0.058 0.000 1.049 109 I CA -0.765 60.520 61.300 -0.024 0.000 1.063 109 I CB 1.867 39.817 38.000 -0.084 0.000 1.248 109 I HN 0.290 nan 8.210 nan 0.000 0.424 110 V N 4.387 124.229 119.914 -0.119 0.000 2.376 110 V HA 0.352 4.474 4.120 0.003 0.000 0.287 110 V C -0.466 175.551 176.094 -0.127 0.000 1.015 110 V CA -0.669 61.541 62.300 -0.150 0.000 0.834 110 V CB 1.162 32.937 31.823 -0.080 0.000 1.001 110 V HN 0.807 nan 8.190 nan 0.000 0.428 111 D N 4.401 124.727 120.400 -0.122 0.000 2.689 111 D HA -0.187 4.455 4.640 0.003 0.000 0.237 111 D C 1.365 177.614 176.300 -0.084 0.000 1.148 111 D CA 1.845 55.795 54.000 -0.084 0.000 0.656 111 D CB -1.067 39.705 40.800 -0.047 0.000 1.050 111 D HN 1.440 nan 8.370 nan 0.000 0.426 112 G N -2.373 106.372 108.800 -0.091 0.000 2.179 112 G HA2 -0.310 3.651 3.960 0.003 0.000 0.260 112 G HA3 -0.310 3.651 3.960 0.003 0.000 0.260 112 G C 0.372 175.210 174.900 -0.104 0.000 0.977 112 G CA 0.273 45.326 45.100 -0.078 0.000 0.641 112 G HN 0.639 nan 8.290 nan 0.000 0.533 113 V N 1.164 120.981 119.914 -0.162 0.000 2.394 113 V HA 0.714 4.836 4.120 0.003 0.000 0.282 113 V C 0.541 176.426 176.094 -0.348 0.000 1.031 113 V CA 0.160 62.307 62.300 -0.255 0.000 0.881 113 V CB 1.639 33.268 31.823 -0.323 0.000 0.982 113 V HN 0.492 nan 8.190 nan 0.000 0.451 114 S N 4.295 119.791 115.700 -0.341 0.000 2.525 114 S HA 0.704 5.175 4.470 0.003 0.000 0.290 114 S C -0.839 173.517 174.600 -0.406 0.000 1.152 114 S CA -0.386 57.601 58.200 -0.355 0.000 1.072 114 S CB 0.674 63.592 63.200 -0.470 0.000 1.027 114 S HN 0.452 nan 8.310 nan 0.000 0.500 115 Y N 1.635 121.791 120.300 -0.240 0.000 2.418 115 Y HA 0.535 5.086 4.550 0.003 0.000 0.327 115 Y C 1.599 177.476 175.900 -0.039 0.000 1.309 115 Y CA -0.091 57.930 58.100 -0.131 0.000 1.423 115 Y CB 0.501 38.880 38.460 -0.135 0.000 1.423 115 Y HN 0.774 nan 8.280 nan 0.000 0.532 116 A N 0.420 123.369 122.820 0.215 0.000 1.968 116 A HA 0.396 4.718 4.320 0.003 0.000 0.217 116 A C 0.737 178.427 177.584 0.176 0.000 1.169 116 A CA 1.559 53.691 52.037 0.157 0.000 0.638 116 A CB -0.554 18.541 19.000 0.158 0.000 0.812 116 A HN 0.762 nan 8.150 nan 0.000 0.446 117 A N -1.818 121.136 122.820 0.224 0.000 2.540 117 A HA 0.653 4.975 4.320 0.003 0.000 0.291 117 A C -1.129 176.609 177.584 0.256 0.000 1.083 117 A CA -0.258 51.913 52.037 0.224 0.000 0.650 117 A CB 0.628 19.757 19.000 0.215 0.000 1.292 117 A HN 0.191 nan 8.150 nan 0.000 0.435 118 E N 0.022 120.339 120.200 0.195 0.000 2.287 118 E HA 0.507 4.859 4.350 0.003 0.000 0.274 118 E C -2.049 174.565 176.600 0.024 0.000 0.896 118 E CA -0.539 55.951 56.400 0.151 0.000 0.788 118 E CB 1.706 31.515 29.700 0.182 0.000 1.244 118 E HN 0.672 nan 8.360 nan 0.000 0.408 119 L N 4.462 125.722 121.223 0.062 0.000 2.312 119 L HA 0.403 4.744 4.340 0.003 0.000 0.281 119 L C -1.074 175.909 176.870 0.187 0.000 1.070 119 L CA -0.045 54.838 54.840 0.072 0.000 0.805 119 L CB 0.816 42.954 42.059 0.131 0.000 1.174 119 L HN 0.618 nan 8.230 nan 0.000 0.434 120 H N 3.454 122.644 119.070 0.201 0.000 2.466 120 H HA 0.556 5.113 4.556 0.003 0.000 0.338 120 H C -1.045 174.319 175.328 0.060 0.000 1.091 120 H CA -1.210 54.962 56.048 0.208 0.000 1.207 120 H CB 1.781 31.759 29.762 0.361 0.000 1.466 120 H HN 0.349 nan 8.280 nan 0.000 0.493 121 V N 4.751 124.744 119.914 0.131 0.000 2.350 121 V HA 0.142 4.263 4.120 0.003 0.000 0.285 121 V C -0.091 175.908 176.094 -0.158 0.000 1.014 121 V CA -0.775 61.475 62.300 -0.083 0.000 0.831 121 V CB 1.202 32.974 31.823 -0.084 0.000 1.000 121 V HN 0.462 nan 8.190 nan 0.000 0.433 122 V N 5.451 125.215 119.914 -0.250 0.000 2.432 122 V HA 0.489 4.611 4.120 0.003 0.000 0.275 122 V C -0.286 175.637 176.094 -0.286 0.000 1.043 122 V CA -0.277 61.937 62.300 -0.143 0.000 0.925 122 V CB 0.871 32.677 31.823 -0.029 0.000 0.985 122 V HN 0.968 nan 8.190 nan 0.000 0.466 123 H N 3.266 122.372 119.070 0.059 0.000 2.865 123 H HA 0.696 5.254 4.556 0.003 0.000 0.372 123 H C -0.790 174.764 175.328 0.377 0.000 1.173 123 H CA -0.734 55.398 56.048 0.140 0.000 1.147 123 H CB 1.693 31.502 29.762 0.078 0.000 1.805 123 H HN 0.772 nan 8.280 nan 0.000 0.553 124 W N 0.631 122.135 121.300 0.339 0.000 2.936 124 W HA 0.398 5.061 4.660 0.004 0.000 0.338 124 W C -0.898 175.622 176.519 0.001 0.000 1.121 124 W CA -0.906 56.593 57.345 0.257 0.000 1.209 124 W CB 1.151 30.797 29.460 0.311 0.000 1.420 124 W HN 0.480 nan 8.180 nan 0.000 0.516 125 N N 2.158 120.845 118.700 -0.021 0.000 2.434 125 N HA -0.019 4.723 4.740 0.003 0.000 0.273 125 N C 1.007 176.422 175.510 -0.157 0.000 1.210 125 N CA 0.584 53.281 53.050 -0.588 0.000 0.992 125 N CB 0.648 38.861 38.487 -0.457 0.000 1.355 125 N HN 0.463 nan 8.380 nan 0.000 0.495 126 S N 1.429 116.845 115.700 -0.473 0.000 2.558 126 S HA 0.032 4.504 4.470 0.003 0.000 0.217 126 S C 0.974 175.453 174.600 -0.203 0.000 0.975 126 S CA 0.022 57.980 58.200 -0.402 0.000 0.912 126 S CB 0.331 63.048 63.200 -0.805 0.000 0.776 126 S HN 0.323 nan 8.310 nan 0.000 0.526 127 D N 2.193 122.441 120.400 -0.253 0.000 2.123 127 D HA 0.045 4.687 4.640 0.003 0.000 0.200 127 D C 1.925 178.100 176.300 -0.209 0.000 0.976 127 D CA 1.119 55.003 54.000 -0.195 0.000 0.831 127 D CB -0.038 40.646 40.800 -0.193 0.000 0.974 127 D HN 0.438 nan 8.370 nan 0.000 0.469 128 K N -1.111 119.089 120.400 -0.333 0.000 2.211 128 K HA 0.025 4.346 4.320 0.003 0.000 0.201 128 K C -0.050 176.155 176.600 -0.658 0.000 1.052 128 K CA 0.417 56.357 56.287 -0.579 0.000 0.973 128 K CB 0.478 32.413 32.500 -0.941 0.000 0.766 128 K HN 0.130 nan 8.250 nan 0.000 0.466 129 Y N -0.292 120.053 120.300 0.074 0.000 2.524 129 Y HA 0.218 4.768 4.550 0.001 0.000 0.344 129 Y C -1.925 174.112 175.900 0.228 0.000 1.012 129 Y CA -2.820 55.355 58.100 0.125 0.000 1.068 129 Y CB 1.045 39.581 38.460 0.127 0.000 1.249 129 Y HN -0.110 nan 8.280 nan 0.000 0.468 130 P HA 0.058 nan 4.420 nan 0.000 0.235 130 P C -0.477 176.950 177.300 0.211 0.000 1.177 130 P CA 0.649 63.891 63.100 0.237 0.000 0.785 130 P CB 0.599 32.375 31.700 0.127 0.000 0.885 131 S N -2.654 113.041 115.700 -0.008 0.000 2.588 131 S HA 0.339 4.810 4.470 0.003 0.000 0.269 131 S C 0.284 174.310 174.600 -0.956 0.000 1.157 131 S CA -0.738 57.144 58.200 -0.529 0.000 0.824 131 S CB 0.215 63.272 63.200 -0.238 0.000 1.126 131 S HN -0.097 nan 8.310 nan 0.000 0.464 132 F N 1.571 120.574 119.950 -1.579 0.000 2.126 132 F HA -0.023 4.504 4.527 0.001 0.000 0.299 132 F C 2.060 177.568 175.800 -0.486 0.000 1.096 132 F CA 2.180 59.464 58.000 -1.194 0.000 1.255 132 F CB -0.370 38.004 39.000 -1.043 0.000 0.997 132 F HN 0.472 nan 8.300 nan 0.000 0.479 133 V N 0.137 119.775 119.914 -0.458 0.000 2.453 133 V HA -0.228 3.894 4.120 0.003 0.000 0.247 133 V C 2.308 178.256 176.094 -0.244 0.000 1.048 133 V CA 2.354 64.446 62.300 -0.346 0.000 1.049 133 V CB -0.361 31.402 31.823 -0.100 0.000 0.672 133 V HN 0.521 nan 8.190 nan 0.000 0.457 134 E N -0.022 120.034 120.200 -0.240 0.000 2.038 134 E HA -0.209 4.142 4.350 0.003 0.000 0.195 134 E C 2.196 178.525 176.600 -0.452 0.000 1.000 134 E CA 1.618 57.880 56.400 -0.229 0.000 0.803 134 E CB -0.405 29.227 29.700 -0.113 0.000 0.750 134 E HN 0.671 nan 8.360 nan 0.000 0.448 135 A N 0.921 123.433 122.820 -0.513 0.000 1.940 135 A HA -0.131 4.191 4.320 0.003 0.000 0.219 135 A C 2.361 179.637 177.584 -0.513 0.000 1.176 135 A CA 1.767 53.431 52.037 -0.622 0.000 0.631 135 A CB -0.793 18.169 19.000 -0.064 0.000 0.814 135 A HN 0.410 nan 8.150 nan 0.000 0.446 136 A N -1.058 121.392 122.820 -0.616 0.000 2.070 136 A HA -0.137 4.185 4.320 0.003 0.000 0.220 136 A C 1.600 178.821 177.584 -0.605 0.000 1.159 136 A CA 1.699 53.330 52.037 -0.678 0.000 0.656 136 A CB -0.726 17.669 19.000 -1.009 0.000 0.800 136 A HN 0.693 nan 8.150 nan 0.000 0.453 137 H N -0.314 118.543 119.070 -0.354 0.000 2.517 137 H HA 0.276 4.834 4.556 0.004 0.000 0.282 137 H C -0.385 174.811 175.328 -0.220 0.000 1.023 137 H CA 0.034 55.936 56.048 -0.244 0.000 1.169 137 H CB 0.339 29.978 29.762 -0.205 0.000 1.454 137 H HN 0.341 nan 8.280 nan 0.000 0.556 138 E N -0.096 119.978 120.200 -0.210 0.000 2.256 138 E HA 0.178 4.530 4.350 0.003 0.000 0.267 138 E C -1.896 174.669 176.600 -0.060 0.000 0.892 138 E CA -2.231 54.083 56.400 -0.143 0.000 0.775 138 E CB 1.945 31.477 29.700 -0.279 0.000 1.207 138 E HN -0.013 nan 8.360 nan 0.000 0.420 139 P HA -0.117 nan 4.420 nan 0.000 0.220 139 P C 0.455 177.790 177.300 0.058 0.000 1.148 139 P CA 1.157 64.271 63.100 0.023 0.000 0.803 139 P CB 0.271 31.993 31.700 0.037 0.000 0.782 140 D N -1.775 118.700 120.400 0.126 0.000 2.358 140 D HA 0.084 4.725 4.640 0.003 0.000 0.224 140 D C 1.711 178.208 176.300 0.327 0.000 1.123 140 D CA 0.010 54.137 54.000 0.213 0.000 0.833 140 D CB -1.081 39.851 40.800 0.218 0.000 0.946 140 D HN 0.047 nan 8.370 nan 0.000 0.505 141 G N 0.327 109.241 108.800 0.191 0.000 2.394 141 G HA2 0.107 4.069 3.960 0.003 0.000 0.215 141 G HA3 0.107 4.069 3.960 0.003 0.000 0.215 141 G C 0.699 175.770 174.900 0.284 0.000 1.165 141 G CA 0.290 45.474 45.100 0.139 0.000 0.784 141 G HN 0.295 nan 8.290 nan 0.000 0.535 142 L N -0.368 120.993 121.223 0.230 0.000 2.341 142 L HA 0.774 5.116 4.340 0.003 0.000 0.267 142 L C -0.537 176.366 176.870 0.055 0.000 1.009 142 L CA -1.171 53.811 54.840 0.237 0.000 0.819 142 L CB 2.467 44.568 42.059 0.070 0.000 1.323 142 L HN 0.057 nan 8.230 nan 0.000 0.425 143 A N 1.602 124.414 122.820 -0.013 0.000 2.359 143 A HA 0.789 5.111 4.320 0.003 0.000 0.303 143 A C -1.128 176.308 177.584 -0.246 0.000 1.066 143 A CA -0.483 51.356 52.037 -0.331 0.000 0.730 143 A CB 1.713 20.333 19.000 -0.634 0.000 1.211 143 A HN 0.357 nan 8.150 nan 0.000 0.439 144 V N 3.197 122.783 119.914 -0.546 0.000 2.409 144 V HA 0.379 4.501 4.120 0.003 0.000 0.291 144 V C -0.549 175.313 176.094 -0.387 0.000 1.020 144 V CA -0.530 61.428 62.300 -0.569 0.000 0.848 144 V CB 1.327 32.426 31.823 -1.206 0.000 0.990 144 V HN 0.814 nan 8.190 nan 0.000 0.430 145 L N 4.843 126.005 121.223 -0.101 0.000 2.281 145 L HA 0.756 5.098 4.340 0.003 0.000 0.285 145 L C 0.668 177.609 176.870 0.118 0.000 1.074 145 L CA 0.532 55.357 54.840 -0.024 0.000 0.817 145 L CB 0.855 42.923 42.059 0.017 0.000 1.168 145 L HN 0.747 nan 8.230 nan 0.000 0.434 146 G N 4.697 113.601 108.800 0.174 0.000 2.372 146 G HA2 0.593 4.555 3.960 0.003 0.000 0.323 146 G HA3 0.593 4.555 3.960 0.003 0.000 0.323 146 G C -1.499 173.377 174.900 -0.041 0.000 1.152 146 G CA -0.391 44.846 45.100 0.228 0.000 0.906 146 G HN 0.472 nan 8.290 nan 0.000 0.460 147 V N 2.641 122.532 119.914 -0.039 0.000 2.531 147 V HA 0.427 4.549 4.120 0.003 0.000 0.301 147 V C -0.780 175.257 176.094 -0.094 0.000 1.034 147 V CA -0.866 61.381 62.300 -0.088 0.000 0.865 147 V CB 1.256 33.098 31.823 0.031 0.000 0.995 147 V HN 0.587 nan 8.190 nan 0.000 0.424 148 F N 4.456 124.384 119.950 -0.036 0.000 2.389 148 F HA 0.612 5.141 4.527 0.003 0.000 0.337 148 F C 0.034 175.791 175.800 -0.072 0.000 1.112 148 F CA -0.638 57.266 58.000 -0.160 0.000 1.192 148 F CB 0.920 39.497 39.000 -0.705 0.000 1.185 148 F HN 0.193 nan 8.300 nan 0.000 0.552 149 L N 2.338 123.702 121.223 0.236 0.000 2.341 149 L HA 0.465 4.806 4.340 0.003 0.000 0.278 149 L C -0.429 176.587 176.870 0.244 0.000 1.005 149 L CA -0.579 54.382 54.840 0.202 0.000 0.818 149 L CB 1.831 44.000 42.059 0.185 0.000 1.259 149 L HN 0.654 nan 8.230 nan 0.000 0.418 150 Q N 2.463 122.396 119.800 0.221 0.000 2.399 150 Q HA 0.655 4.997 4.340 0.003 0.000 0.276 150 Q C -0.890 175.205 176.000 0.158 0.000 1.098 150 Q CA -1.023 54.917 55.803 0.229 0.000 0.827 150 Q CB 2.251 31.147 28.738 0.262 0.000 1.386 150 Q HN 0.270 nan 8.270 nan 0.000 0.443 151 I N 1.639 122.286 120.570 0.130 0.000 2.618 151 I HA 0.435 4.607 4.170 0.003 0.000 0.284 151 I C 0.734 176.904 176.117 0.089 0.000 1.146 151 I CA 0.895 62.255 61.300 0.100 0.000 1.425 151 I CB -0.028 38.020 38.000 0.080 0.000 1.383 151 I HN 0.975 nan 8.210 nan 0.000 0.562 152 G N 3.922 112.771 108.800 0.081 0.000 2.588 152 G HA2 0.524 4.486 3.960 0.003 0.000 0.281 152 G HA3 0.524 4.486 3.960 0.003 0.000 0.281 152 G C -0.669 174.268 174.900 0.063 0.000 1.223 152 G CA 0.063 45.205 45.100 0.071 0.000 0.871 152 G HN 0.665 nan 8.290 nan 0.000 0.492 153 E N 0.093 120.328 120.200 0.058 0.000 2.392 153 E HA 0.601 4.952 4.350 0.003 0.000 0.259 153 E C -2.486 174.149 176.600 0.058 0.000 1.108 153 E CA -1.278 55.152 56.400 0.051 0.000 0.916 153 E CB -0.701 29.026 29.700 0.045 0.000 0.989 153 E HN 0.432 nan 8.360 nan 0.000 0.432 154 P HA 0.044 nan 4.420 nan 0.000 0.265 154 P C -0.608 176.731 177.300 0.065 0.000 1.193 154 P CA -0.172 62.960 63.100 0.054 0.000 0.765 154 P CB 0.447 32.170 31.700 0.039 0.000 0.823 155 N N 1.705 120.454 118.700 0.082 0.000 2.422 155 N HA 0.045 4.787 4.740 0.003 0.000 0.266 155 N C 1.069 176.635 175.510 0.094 0.000 1.007 155 N CA -0.021 53.087 53.050 0.095 0.000 0.941 155 N CB 0.803 39.363 38.487 0.122 0.000 1.115 155 N HN 0.267 nan 8.380 nan 0.000 0.492 156 S N 3.733 119.484 115.700 0.085 0.000 2.368 156 S HA -0.212 4.260 4.470 0.003 0.000 0.225 156 S C 1.434 176.098 174.600 0.107 0.000 1.030 156 S CA 1.054 59.302 58.200 0.080 0.000 0.999 156 S CB -0.170 63.070 63.200 0.066 0.000 0.844 156 S HN 0.626 nan 8.310 nan 0.000 0.459 157 Q N 1.238 121.119 119.800 0.134 0.000 2.124 157 Q HA 0.198 4.540 4.340 0.003 0.000 0.202 157 Q C 2.127 178.274 176.000 0.245 0.000 0.977 157 Q CA 1.209 57.126 55.803 0.190 0.000 0.850 157 Q CB -0.585 28.270 28.738 0.195 0.000 0.901 157 Q HN 0.553 nan 8.270 nan 0.000 0.429 158 L N 0.304 121.653 121.223 0.210 0.000 2.362 158 L HA -0.149 4.193 4.340 0.003 0.000 0.219 158 L C 2.139 179.084 176.870 0.125 0.000 1.134 158 L CA 0.446 55.411 54.840 0.208 0.000 0.807 158 L CB -0.264 41.920 42.059 0.209 0.000 0.927 158 L HN 0.272 nan 8.230 nan 0.000 0.447 159 Q N 0.634 120.491 119.800 0.095 0.000 2.170 159 Q HA -0.197 4.144 4.340 0.003 0.000 0.203 159 Q C 2.602 178.621 176.000 0.033 0.000 0.976 159 Q CA 1.961 57.787 55.803 0.038 0.000 0.858 159 Q CB -0.167 28.591 28.738 0.033 0.000 0.907 159 Q HN 0.595 nan 8.270 nan 0.000 0.433 160 K N 0.899 121.356 120.400 0.096 0.000 2.057 160 K HA -0.088 4.234 4.320 0.003 0.000 0.207 160 K C 1.942 178.636 176.600 0.158 0.000 1.049 160 K CA 1.359 57.726 56.287 0.132 0.000 0.931 160 K CB -0.785 31.822 32.500 0.177 0.000 0.714 160 K HN 0.266 nan 8.250 nan 0.000 0.440 161 I N 0.135 120.738 120.570 0.054 0.000 2.202 161 I HA -0.194 3.978 4.170 0.003 0.000 0.242 161 I C 2.841 178.756 176.117 -0.337 0.000 1.091 161 I CA 1.686 62.828 61.300 -0.263 0.000 1.368 161 I CB -0.247 37.550 38.000 -0.337 0.000 1.058 161 I HN 0.360 nan 8.210 nan 0.000 0.410 162 T N -0.041 114.351 114.554 -0.270 0.000 2.867 162 T HA -0.158 4.194 4.350 0.003 0.000 0.268 162 T C 1.395 175.923 174.700 -0.287 0.000 1.057 162 T CA 1.416 63.273 62.100 -0.406 0.000 1.136 162 T CB -0.234 68.434 68.868 -0.333 0.000 0.874 162 T HN 0.234 nan 8.240 nan 0.000 0.466 163 D N 0.694 120.996 120.400 -0.164 0.000 2.263 163 D HA -0.052 4.590 4.640 0.003 0.000 0.208 163 D C 2.257 178.488 176.300 -0.115 0.000 0.971 163 D CA 1.418 55.350 54.000 -0.112 0.000 0.867 163 D CB -0.340 40.430 40.800 -0.051 0.000 0.929 163 D HN 0.586 nan 8.370 nan 0.000 0.492 164 T N -2.308 112.157 114.554 -0.149 0.000 3.100 164 T HA 0.099 4.450 4.350 0.003 0.000 0.253 164 T C 2.065 176.649 174.700 -0.192 0.000 1.118 164 T CA -0.033 61.979 62.100 -0.146 0.000 1.058 164 T CB -0.241 68.533 68.868 -0.157 0.000 0.953 164 T HN 0.088 nan 8.240 nan 0.000 0.515 165 L N 0.990 122.062 121.223 -0.253 0.000 2.131 165 L HA -0.043 4.299 4.340 0.003 0.000 0.210 165 L C 2.442 179.219 176.870 -0.154 0.000 1.092 165 L CA 1.314 55.999 54.840 -0.258 0.000 0.759 165 L CB -0.482 41.342 42.059 -0.392 0.000 0.903 165 L HN 0.221 nan 8.230 nan 0.000 0.435 166 D N -0.433 119.892 120.400 -0.125 0.000 2.144 166 D HA -0.134 4.508 4.640 0.003 0.000 0.199 166 D C 2.324 178.588 176.300 -0.061 0.000 0.984 166 D CA 1.254 55.209 54.000 -0.076 0.000 0.834 166 D CB -0.012 40.750 40.800 -0.064 0.000 0.955 166 D HN 0.179 nan 8.370 nan 0.000 0.465 167 S N 0.498 116.156 115.700 -0.069 0.000 2.442 167 S HA -0.093 4.379 4.470 0.003 0.000 0.236 167 S C 1.808 176.376 174.600 -0.053 0.000 1.007 167 S CA 0.542 58.709 58.200 -0.055 0.000 0.965 167 S CB -0.124 63.044 63.200 -0.054 0.000 0.773 167 S HN 0.483 nan 8.310 nan 0.000 0.504 168 I N -1.833 118.699 120.570 -0.064 0.000 3.707 168 I HA 0.431 4.603 4.170 0.003 0.000 0.330 168 I C 1.186 177.283 176.117 -0.033 0.000 1.572 168 I CA -0.407 60.864 61.300 -0.048 0.000 1.104 168 I CB 0.205 38.173 38.000 -0.054 0.000 1.240 168 I HN -0.097 nan 8.210 nan 0.000 0.475 169 K N 1.939 122.319 120.400 -0.034 0.000 2.074 169 K HA -0.124 4.198 4.320 0.003 0.000 0.209 169 K C 0.231 176.809 176.600 -0.037 0.000 1.048 169 K CA 1.606 57.881 56.287 -0.021 0.000 0.926 169 K CB 0.129 32.620 32.500 -0.015 0.000 0.713 169 K HN 0.489 nan 8.250 nan 0.000 0.444 170 E N 1.121 121.292 120.200 -0.047 0.000 2.313 170 E HA 0.101 4.452 4.350 0.003 0.000 0.272 170 E C -0.819 175.747 176.600 -0.057 0.000 1.038 170 E CA -0.301 56.060 56.400 -0.064 0.000 0.863 170 E CB 1.396 31.061 29.700 -0.059 0.000 1.060 170 E HN 0.060 nan 8.360 nan 0.000 0.402 171 K N 0.919 121.275 120.400 -0.074 0.000 2.485 171 K HA 0.118 4.440 4.320 0.003 0.000 0.277 171 K C 0.791 177.353 176.600 -0.064 0.000 0.990 171 K CA 1.019 57.257 56.287 -0.082 0.000 0.994 171 K CB 0.048 32.480 32.500 -0.115 0.000 0.906 171 K HN 0.676 nan 8.250 nan 0.000 0.488 172 G N 1.358 110.123 108.800 -0.057 0.000 2.184 172 G HA2 -0.267 3.695 3.960 0.003 0.000 0.264 172 G HA3 -0.267 3.695 3.960 0.003 0.000 0.264 172 G C -0.034 174.852 174.900 -0.024 0.000 0.975 172 G CA 0.442 45.520 45.100 -0.036 0.000 0.642 172 G HN 0.563 nan 8.290 nan 0.000 0.536 173 K N 0.288 120.672 120.400 -0.026 0.000 2.295 173 K HA 0.587 4.909 4.320 0.003 0.000 0.270 173 K C 0.539 177.128 176.600 -0.018 0.000 1.011 173 K CA 0.435 56.708 56.287 -0.023 0.000 0.953 173 K CB 1.304 33.787 32.500 -0.028 0.000 0.956 173 K HN 1.005 nan 8.250 nan 0.000 0.477 174 Q N -0.929 118.860 119.800 -0.018 0.000 2.421 174 Q HA 0.708 5.050 4.340 0.003 0.000 0.280 174 Q C -0.943 175.043 176.000 -0.022 0.000 1.085 174 Q CA -0.975 54.816 55.803 -0.020 0.000 0.807 174 Q CB 2.242 30.974 28.738 -0.010 0.000 1.405 174 Q HN 0.584 nan 8.270 nan 0.000 0.419 175 T N -0.068 114.470 114.554 -0.027 0.000 2.901 175 T HA 0.577 4.929 4.350 0.003 0.000 0.293 175 T C -0.602 174.110 174.700 0.019 0.000 1.084 175 T CA -1.264 60.831 62.100 -0.009 0.000 1.008 175 T CB 1.081 69.942 68.868 -0.012 0.000 1.170 175 T HN 0.454 nan 8.240 nan 0.000 0.509 176 R N 0.581 121.101 120.500 0.032 0.000 2.679 176 R HA 0.428 4.770 4.340 0.003 0.000 0.268 176 R C -1.130 175.250 176.300 0.132 0.000 1.044 176 R CA -0.353 55.777 56.100 0.050 0.000 1.105 176 R CB -0.343 29.968 30.300 0.019 0.000 0.989 176 R HN 0.698 nan 8.270 nan 0.000 0.447 177 F N 0.991 120.880 119.950 -0.102 0.000 3.051 177 F HA 0.186 4.714 4.527 0.002 0.000 0.363 177 F C -0.751 174.984 175.800 -0.109 0.000 1.257 177 F CA -0.288 57.632 58.000 -0.134 0.000 1.126 177 F CB 1.134 40.008 39.000 -0.209 0.000 1.476 177 F HN 0.632 nan 8.300 nan 0.000 0.576 178 T N 0.634 114.954 114.554 -0.389 0.000 2.864 178 T HA 0.386 4.738 4.350 0.003 0.000 0.289 178 T C -0.009 174.543 174.700 -0.246 0.000 1.082 178 T CA -0.911 61.048 62.100 -0.235 0.000 1.009 178 T CB 1.588 70.392 68.868 -0.106 0.000 1.234 178 T HN 0.581 nan 8.240 nan 0.000 0.526 179 N N -0.234 118.408 118.700 -0.096 0.000 2.705 179 N HA -0.196 4.546 4.740 0.003 0.000 0.255 179 N C -1.155 174.352 175.510 -0.006 0.000 1.008 179 N CA 0.256 53.281 53.050 -0.042 0.000 0.742 179 N CB -1.657 36.800 38.487 -0.049 0.000 0.906 179 N HN 0.703 nan 8.380 nan 0.000 0.541 180 F N 1.126 120.986 119.950 -0.149 0.000 2.332 180 F HA 0.375 4.904 4.527 0.002 0.000 0.368 180 F C 0.001 175.849 175.800 0.080 0.000 1.110 180 F CA -1.868 56.083 58.000 -0.083 0.000 1.087 180 F CB 0.700 39.646 39.000 -0.089 0.000 1.235 180 F HN 0.131 nan 8.300 nan 0.000 0.470 181 D N 6.230 126.527 120.400 -0.171 0.000 2.508 181 D HA 0.024 4.665 4.640 0.003 0.000 0.224 181 D C 1.131 177.185 176.300 -0.410 0.000 1.171 181 D CA -0.000 53.889 54.000 -0.184 0.000 1.006 181 D CB 0.242 41.016 40.800 -0.043 0.000 1.073 181 D HN 0.641 nan 8.370 nan 0.000 0.513 182 L N 4.141 125.010 121.223 -0.590 0.000 2.131 182 L HA -0.050 4.292 4.340 0.003 0.000 0.210 182 L C 1.696 178.538 176.870 -0.045 0.000 1.092 182 L CA 1.330 55.837 54.840 -0.555 0.000 0.759 182 L CB -0.577 41.178 42.059 -0.507 0.000 0.903 182 L HN 0.431 nan 8.230 nan 0.000 0.435 183 L N -0.829 120.466 121.223 0.120 0.000 2.079 183 L HA -0.182 4.160 4.340 0.003 0.000 0.210 183 L C 2.397 179.335 176.870 0.114 0.000 1.081 183 L CA 1.937 56.865 54.840 0.146 0.000 0.752 183 L CB -0.700 41.420 42.059 0.101 0.000 0.896 183 L HN 0.293 nan 8.230 nan 0.000 0.433 184 S N -1.034 114.704 115.700 0.063 0.000 2.522 184 S HA -0.037 4.435 4.470 0.003 0.000 0.227 184 S C 1.646 176.299 174.600 0.088 0.000 0.986 184 S CA 0.455 58.700 58.200 0.074 0.000 0.929 184 S CB -0.211 63.019 63.200 0.050 0.000 0.769 184 S HN 0.312 nan 8.310 nan 0.000 0.529 185 L N 1.404 122.673 121.223 0.077 0.000 2.240 185 L HA 0.244 4.586 4.340 0.003 0.000 0.211 185 L C 0.487 177.438 176.870 0.134 0.000 1.106 185 L CA 0.935 55.847 54.840 0.119 0.000 0.793 185 L CB -0.434 41.708 42.059 0.138 0.000 0.927 185 L HN 0.239 nan 8.230 nan 0.000 0.446 186 L N 1.242 122.548 121.223 0.139 0.000 2.467 186 L HA 0.177 4.519 4.340 0.003 0.000 0.270 186 L C -1.681 175.313 176.870 0.207 0.000 1.205 186 L CA -1.685 53.246 54.840 0.152 0.000 0.828 186 L CB -0.291 41.839 42.059 0.118 0.000 1.101 186 L HN 0.043 nan 8.230 nan 0.000 0.479 187 P HA 0.113 nan 4.420 nan 0.000 0.273 187 P C -2.276 175.161 177.300 0.228 0.000 1.250 187 P CA -1.272 61.939 63.100 0.184 0.000 0.793 187 P CB -0.069 31.720 31.700 0.148 0.000 1.011 188 P HA -0.052 nan 4.420 nan 0.000 0.219 188 P C 0.760 178.007 177.300 -0.089 0.000 1.150 188 P CA 1.238 64.338 63.100 0.001 0.000 0.814 188 P CB 0.091 31.779 31.700 -0.021 0.000 0.787 189 S N -0.567 115.130 115.700 -0.006 0.000 2.442 189 S HA 0.273 4.745 4.470 0.003 0.000 0.297 189 S C -0.234 174.477 174.600 0.185 0.000 1.131 189 S CA -0.732 57.446 58.200 -0.036 0.000 1.092 189 S CB 0.052 63.202 63.200 -0.084 0.000 0.998 189 S HN -0.020 nan 8.310 nan 0.000 0.478 190 W N 2.456 123.726 121.300 -0.050 0.000 3.325 190 W HA 0.325 4.987 4.660 0.004 0.000 0.370 190 W C -0.181 176.368 176.519 0.050 0.000 1.169 190 W CA -1.433 55.910 57.345 -0.002 0.000 1.874 190 W CB -1.120 28.348 29.460 0.012 0.000 1.076 190 W HN 0.552 nan 8.180 nan 0.000 0.684 191 D N 1.158 121.608 120.400 0.084 0.000 2.472 191 D HA 0.070 4.712 4.640 0.003 0.000 0.237 191 D C -0.036 176.217 176.300 -0.077 0.000 1.141 191 D CA 1.007 54.933 54.000 -0.123 0.000 0.875 191 D CB 0.469 40.867 40.800 -0.670 0.000 1.192 191 D HN 0.178 nan 8.370 nan 0.000 0.450 192 Y N -1.201 119.131 120.300 0.054 0.000 2.625 192 Y HA 0.615 5.167 4.550 0.003 0.000 0.338 192 Y C -1.412 174.524 175.900 0.060 0.000 1.123 192 Y CA -1.495 56.609 58.100 0.007 0.000 1.046 192 Y CB 0.962 39.455 38.460 0.056 0.000 1.299 192 Y HN 0.225 nan 8.280 nan 0.000 0.464 193 W N 0.842 122.438 121.300 0.492 0.000 2.570 193 W HA 0.635 5.297 4.660 0.002 0.000 0.337 193 W C -0.660 176.127 176.519 0.447 0.000 1.067 193 W CA -0.745 56.809 57.345 0.348 0.000 1.229 193 W CB 2.249 31.865 29.460 0.259 0.000 1.355 193 W HN 0.716 nan 8.180 nan 0.000 0.555 194 T N 2.361 117.278 114.554 0.604 0.000 2.912 194 T HA 0.677 5.028 4.350 0.003 0.000 0.299 194 T C -1.660 173.302 174.700 0.436 0.000 1.052 194 T CA -0.241 62.129 62.100 0.450 0.000 0.996 194 T CB 1.392 70.464 68.868 0.340 0.000 1.070 194 T HN 0.353 nan 8.240 nan 0.000 0.465 195 Y N 1.853 122.279 120.300 0.211 0.000 2.641 195 Y HA 0.731 5.283 4.550 0.003 0.000 0.333 195 Y C -3.277 172.744 175.900 0.201 0.000 1.174 195 Y CA -2.322 55.878 58.100 0.168 0.000 1.057 195 Y CB 0.885 39.425 38.460 0.133 0.000 1.322 195 Y HN 0.397 nan 8.280 nan 0.000 0.457 196 P HA 0.498 nan 4.420 nan 0.000 0.287 196 P C -0.477 176.871 177.300 0.081 0.000 1.294 196 P CA 0.404 63.512 63.100 0.014 0.000 0.776 196 P CB 1.777 33.524 31.700 0.079 0.000 0.889 197 G N 1.902 110.738 108.800 0.060 0.000 3.003 197 G HA2 0.627 4.589 3.960 0.003 0.000 0.243 197 G HA3 0.627 4.589 3.960 0.003 0.000 0.243 197 G C -1.042 173.985 174.900 0.211 0.000 1.176 197 G CA -0.401 44.841 45.100 0.236 0.000 0.812 197 G HN 0.613 nan 8.290 nan 0.000 0.584 198 S N -1.238 114.663 115.700 0.334 0.000 2.667 198 S HA 0.717 5.189 4.470 0.003 0.000 0.292 198 S C -0.284 174.480 174.600 0.274 0.000 1.126 198 S CA -0.735 57.581 58.200 0.193 0.000 0.881 198 S CB 1.244 64.510 63.200 0.109 0.000 1.132 198 S HN 0.647 nan 8.310 nan 0.000 0.492 199 L N 1.644 122.918 121.223 0.086 0.000 2.506 199 L HA 0.147 4.489 4.340 0.003 0.000 0.281 199 L C 1.762 178.692 176.870 0.099 0.000 1.228 199 L CA 0.264 55.153 54.840 0.081 0.000 0.850 199 L CB 0.325 42.350 42.059 -0.056 0.000 1.110 199 L HN 1.096 nan 8.230 nan 0.000 0.496 200 T N -1.556 113.087 114.554 0.149 0.000 3.086 200 T HA 0.226 4.578 4.350 0.003 0.000 0.250 200 T C 0.133 174.865 174.700 0.053 0.000 1.074 200 T CA -0.114 62.055 62.100 0.116 0.000 0.988 200 T CB -0.139 68.796 68.868 0.111 0.000 0.988 200 T HN 0.381 nan 8.240 nan 0.000 0.530 201 V N -2.697 117.105 119.914 -0.187 0.000 2.864 201 V HA 0.711 4.832 4.120 0.003 0.000 0.314 201 V C -3.221 172.227 176.094 -1.076 0.000 1.073 201 V CA -3.591 58.281 62.300 -0.713 0.000 0.956 201 V CB 1.623 33.160 31.823 -0.478 0.000 1.023 201 V HN -0.199 nan 8.190 nan 0.000 0.435 202 P HA 0.115 nan 4.420 nan 0.000 0.261 202 P C -2.229 174.396 177.300 -1.125 0.000 1.165 202 P CA -0.186 61.753 63.100 -1.935 0.000 0.759 202 P CB 0.059 29.942 31.700 -3.028 0.000 0.772 203 P HA 0.243 nan 4.420 nan 0.000 0.266 203 P C 0.072 177.085 177.300 -0.479 0.000 1.561 203 P CA -0.096 62.545 63.100 -0.766 0.000 1.089 203 P CB 0.122 31.649 31.700 -0.288 0.000 1.534 204 L N -2.353 118.616 121.223 -0.423 0.000 4.447 204 L HA -0.173 4.168 4.340 0.003 0.000 0.400 204 L C 0.077 176.860 176.870 -0.145 0.000 1.110 204 L CA 0.040 54.719 54.840 -0.269 0.000 1.010 204 L CB -1.916 39.995 42.059 -0.248 0.000 2.154 204 L HN 0.078 nan 8.230 nan 0.000 0.685 205 L N 0.903 122.020 121.223 -0.176 0.000 2.453 205 L HA 0.057 4.399 4.340 0.003 0.000 0.272 205 L C 1.183 177.992 176.870 -0.101 0.000 1.182 205 L CA 0.378 55.121 54.840 -0.162 0.000 0.858 205 L CB 0.327 42.209 42.059 -0.296 0.000 1.120 205 L HN 0.124 nan 8.230 nan 0.000 0.474 206 E N 1.730 121.891 120.200 -0.065 0.000 2.122 206 E HA 0.050 4.401 4.350 0.003 0.000 0.288 206 E C 0.108 176.682 176.600 -0.043 0.000 1.260 206 E CA -0.081 56.306 56.400 -0.021 0.000 1.344 206 E CB 0.164 29.870 29.700 0.009 0.000 1.337 206 E HN 0.639 nan 8.360 nan 0.000 0.484 207 S N -0.990 114.664 115.700 -0.077 0.000 2.900 207 S HA 0.165 4.637 4.470 0.003 0.000 0.253 207 S C 0.187 174.731 174.600 -0.093 0.000 1.029 207 S CA -0.486 57.659 58.200 -0.091 0.000 1.096 207 S CB 0.506 63.608 63.200 -0.164 0.000 1.067 207 S HN 0.045 nan 8.310 nan 0.000 0.610 208 V N 2.602 122.442 119.914 -0.123 0.000 2.370 208 V HA 0.446 4.567 4.120 0.003 0.000 0.283 208 V C -0.098 175.824 176.094 -0.288 0.000 1.023 208 V CA -0.368 61.767 62.300 -0.274 0.000 0.857 208 V CB 1.333 32.867 31.823 -0.481 0.000 0.985 208 V HN 0.378 nan 8.190 nan 0.000 0.443 209 T N 4.944 119.305 114.554 -0.321 0.000 2.723 209 T HA 0.256 4.608 4.350 0.003 0.000 0.297 209 T C -0.426 174.006 174.700 -0.447 0.000 0.925 209 T CA -0.010 61.905 62.100 -0.308 0.000 1.030 209 T CB 0.012 68.712 68.868 -0.280 0.000 0.905 209 T HN 0.570 nan 8.240 nan 0.000 0.502 210 W N 3.507 124.568 121.300 -0.398 0.000 2.315 210 W HA 0.537 5.200 4.660 0.004 0.000 0.316 210 W C 0.032 176.413 176.519 -0.229 0.000 1.211 210 W CA -0.761 56.361 57.345 -0.372 0.000 1.201 210 W CB 0.540 29.619 29.460 -0.634 0.000 1.184 210 W HN 0.473 nan 8.180 nan 0.000 0.544 211 I N 4.837 125.427 120.570 0.033 0.000 2.466 211 I HA 0.182 4.354 4.170 0.003 0.000 0.279 211 I C -0.822 175.353 176.117 0.098 0.000 1.033 211 I CA -0.814 60.466 61.300 -0.033 0.000 1.123 211 I CB 0.776 38.562 38.000 -0.357 0.000 1.237 211 I HN -0.081 nan 8.210 nan 0.000 0.460 212 V N 6.871 126.928 119.914 0.238 0.000 2.347 212 V HA 0.358 4.480 4.120 0.003 0.000 0.280 212 V C 0.410 176.644 176.094 0.233 0.000 1.021 212 V CA -0.591 61.806 62.300 0.161 0.000 0.847 212 V CB 1.428 33.311 31.823 0.100 0.000 0.990 212 V HN 0.494 nan 8.190 nan 0.000 0.444 213 L N 4.260 125.523 121.223 0.067 0.000 2.426 213 L HA 0.263 4.605 4.340 0.003 0.000 0.271 213 L C 1.663 178.572 176.870 0.064 0.000 1.169 213 L CA -0.027 54.846 54.840 0.055 0.000 0.836 213 L CB 0.527 42.600 42.059 0.024 0.000 1.112 213 L HN 0.696 nan 8.230 nan 0.000 0.465 214 K N 2.064 122.374 120.400 -0.149 0.000 2.057 214 K HA -0.106 4.216 4.320 0.003 0.000 0.206 214 K C 0.859 177.496 176.600 0.063 0.000 1.050 214 K CA 0.955 57.118 56.287 -0.206 0.000 0.935 214 K CB 0.213 32.286 32.500 -0.711 0.000 0.715 214 K HN 0.594 nan 8.250 nan 0.000 0.439 215 Q N 1.698 121.500 119.800 0.003 0.000 2.294 215 Q HA 0.199 4.541 4.340 0.003 0.000 0.257 215 Q C -2.446 173.606 176.000 0.085 0.000 0.955 215 Q CA -2.525 53.306 55.803 0.046 0.000 0.936 215 Q CB 1.358 30.105 28.738 0.015 0.000 1.188 215 Q HN 0.039 nan 8.270 nan 0.000 0.420 216 P HA 0.160 nan 4.420 nan 0.000 0.276 216 P C -0.623 176.739 177.300 0.103 0.000 1.252 216 P CA -0.233 62.912 63.100 0.076 0.000 0.802 216 P CB 0.553 32.287 31.700 0.057 0.000 1.035 217 I N -1.667 118.972 120.570 0.115 0.000 2.924 217 I HA 0.556 4.728 4.170 0.003 0.000 0.316 217 I C -0.192 176.004 176.117 0.131 0.000 1.014 217 I CA -0.932 60.441 61.300 0.121 0.000 1.106 217 I CB 1.176 39.253 38.000 0.128 0.000 1.311 217 I HN 0.044 nan 8.210 nan 0.000 0.502 218 N N 2.414 121.188 118.700 0.123 0.000 2.492 218 N HA 0.658 5.400 4.740 0.003 0.000 0.289 218 N C -1.170 174.416 175.510 0.127 0.000 1.133 218 N CA -0.331 52.791 53.050 0.120 0.000 0.961 218 N CB 2.407 40.954 38.487 0.100 0.000 1.186 218 N HN 0.726 nan 8.380 nan 0.000 0.493 219 I N -0.222 120.423 120.570 0.125 0.000 2.752 219 I HA 0.246 4.418 4.170 0.003 0.000 0.295 219 I C -0.317 175.862 176.117 0.104 0.000 1.219 219 I CA -0.530 60.846 61.300 0.127 0.000 1.030 219 I CB 1.672 39.764 38.000 0.155 0.000 1.259 219 I HN 0.578 nan 8.210 nan 0.000 0.423 220 S N 3.725 119.477 115.700 0.088 0.000 2.592 220 S HA 0.175 4.647 4.470 0.003 0.000 0.271 220 S C 1.001 175.639 174.600 0.065 0.000 1.326 220 S CA 0.032 58.272 58.200 0.066 0.000 1.024 220 S CB 1.674 64.902 63.200 0.046 0.000 0.921 220 S HN 0.718 nan 8.310 nan 0.000 0.527 221 S N 0.397 116.128 115.700 0.052 0.000 2.383 221 S HA -0.196 4.276 4.470 0.003 0.000 0.229 221 S C 2.155 176.771 174.600 0.026 0.000 1.030 221 S CA 1.753 59.980 58.200 0.045 0.000 1.002 221 S CB -0.636 62.586 63.200 0.036 0.000 0.829 221 S HN 0.764 nan 8.310 nan 0.000 0.467 222 Q N 0.277 120.085 119.800 0.012 0.000 2.079 222 Q HA -0.087 4.255 4.340 0.003 0.000 0.200 222 Q C 2.235 178.216 176.000 -0.032 0.000 0.974 222 Q CA 2.016 57.811 55.803 -0.013 0.000 0.840 222 Q CB -0.709 28.020 28.738 -0.015 0.000 0.898 222 Q HN 0.866 nan 8.270 nan 0.000 0.430 223 Q N -0.541 119.255 119.800 -0.007 0.000 2.020 223 Q HA -0.118 4.224 4.340 0.003 0.000 0.202 223 Q C 2.261 178.272 176.000 0.019 0.000 0.982 223 Q CA 1.730 57.524 55.803 -0.016 0.000 0.838 223 Q CB -0.324 28.445 28.738 0.052 0.000 0.899 223 Q HN 0.460 nan 8.270 nan 0.000 0.423 224 L N 0.695 121.981 121.223 0.105 0.000 2.042 224 L HA -0.176 4.166 4.340 0.003 0.000 0.210 224 L C 2.120 179.014 176.870 0.039 0.000 1.076 224 L CA 2.159 57.099 54.840 0.167 0.000 0.749 224 L CB -0.773 41.358 42.059 0.120 0.000 0.893 224 L HN 0.156 nan 8.230 nan 0.000 0.432 225 A N -0.932 121.869 122.820 -0.030 0.000 2.019 225 A HA -0.195 4.127 4.320 0.003 0.000 0.219 225 A C 2.209 179.698 177.584 -0.158 0.000 1.164 225 A CA 1.541 53.529 52.037 -0.080 0.000 0.644 225 A CB -0.511 18.455 19.000 -0.056 0.000 0.805 225 A HN 0.534 nan 8.150 nan 0.000 0.449 226 K N -1.044 119.220 120.400 -0.228 0.000 2.152 226 K HA -0.157 4.165 4.320 0.003 0.000 0.206 226 K C 1.447 177.777 176.600 -0.451 0.000 1.048 226 K CA 1.500 57.580 56.287 -0.346 0.000 0.933 226 K CB -0.420 31.807 32.500 -0.455 0.000 0.721 226 K HN 0.536 nan 8.250 nan 0.000 0.447 227 F N 1.370 121.065 119.950 -0.426 0.000 2.293 227 F HA -0.070 4.458 4.527 0.003 0.000 0.300 227 F C 2.218 177.658 175.800 -0.600 0.000 1.086 227 F CA 1.054 58.621 58.000 -0.721 0.000 1.375 227 F CB -0.197 37.980 39.000 -1.372 0.000 1.045 227 F HN -0.068 nan 8.300 nan 0.000 0.516 228 R N -0.780 119.555 120.500 -0.276 0.000 2.235 228 R HA -0.013 4.329 4.340 0.003 0.000 0.213 228 R C 1.973 178.367 176.300 0.156 0.000 1.059 228 R CA 0.905 57.024 56.100 0.033 0.000 0.997 228 R CB -0.474 29.838 30.300 0.020 0.000 0.884 228 R HN 0.120 nan 8.270 nan 0.000 0.462 229 S N 0.901 116.645 115.700 0.074 0.000 2.522 229 S HA 0.084 4.555 4.470 0.003 0.000 0.227 229 S C 0.770 175.574 174.600 0.340 0.000 0.986 229 S CA 0.225 58.560 58.200 0.225 0.000 0.929 229 S CB -0.015 63.220 63.200 0.058 0.000 0.769 229 S HN 0.172 nan 8.310 nan 0.000 0.529 230 L N 2.072 123.430 121.223 0.224 0.000 2.485 230 L HA 0.151 4.493 4.340 0.003 0.000 0.275 230 L C -0.044 176.925 176.870 0.165 0.000 1.207 230 L CA -0.025 54.923 54.840 0.180 0.000 0.855 230 L CB 0.181 42.375 42.059 0.226 0.000 1.114 230 L HN 0.141 nan 8.230 nan 0.000 0.485 231 L N 2.594 123.806 121.223 -0.018 0.000 2.357 231 L HA 0.190 4.532 4.340 0.003 0.000 0.273 231 L C 0.852 177.683 176.870 -0.065 0.000 1.080 231 L CA -0.676 54.068 54.840 -0.160 0.000 0.803 231 L CB 1.472 43.363 42.059 -0.281 0.000 1.174 231 L HN 0.863 nan 8.230 nan 0.000 0.443 232 C N -2.202 117.063 119.300 -0.059 0.000 2.754 232 C HA 0.270 4.732 4.460 0.003 0.000 0.276 232 C C 1.021 175.948 174.990 -0.106 0.000 1.264 232 C CA -0.314 58.664 59.018 -0.066 0.000 1.700 232 C CB -1.721 26.022 27.740 0.005 0.000 1.885 232 C HN 0.812 nan 8.230 nan 0.000 0.607 233 T N -1.406 113.083 114.554 -0.108 0.000 2.932 233 T HA 0.766 5.118 4.350 0.003 0.000 0.289 233 T C -0.155 174.486 174.700 -0.099 0.000 1.039 233 T CA 0.089 62.131 62.100 -0.096 0.000 1.024 233 T CB 1.747 70.563 68.868 -0.086 0.000 1.090 233 T HN 0.638 nan 8.240 nan 0.000 0.496 234 A N 1.374 124.146 122.820 -0.079 0.000 2.304 234 A HA 0.487 4.809 4.320 0.003 0.000 0.271 234 A C 1.502 179.047 177.584 -0.065 0.000 1.091 234 A CA -0.541 51.455 52.037 -0.068 0.000 0.812 234 A CB 0.195 19.163 19.000 -0.053 0.000 1.056 234 A HN 0.989 nan 8.150 nan 0.000 0.489 235 E N 1.482 121.647 120.200 -0.058 0.000 2.347 235 E HA -0.079 4.273 4.350 0.003 0.000 0.196 235 E C 1.257 177.830 176.600 -0.044 0.000 1.008 235 E CA 1.395 57.761 56.400 -0.057 0.000 0.852 235 E CB -0.544 29.127 29.700 -0.049 0.000 0.783 235 E HN 0.677 nan 8.360 nan 0.000 0.505 236 G N 0.616 109.394 108.800 -0.036 0.000 2.492 236 G HA2 -0.072 3.890 3.960 0.003 0.000 0.214 236 G HA3 -0.072 3.890 3.960 0.003 0.000 0.214 236 G C 0.913 175.795 174.900 -0.029 0.000 1.147 236 G CA 0.435 45.518 45.100 -0.028 0.000 0.809 236 G HN 0.564 nan 8.290 nan 0.000 0.533 237 E N 0.526 120.706 120.200 -0.034 0.000 2.415 237 E HA 0.584 4.936 4.350 0.003 0.000 0.262 237 E C 0.522 177.100 176.600 -0.037 0.000 1.038 237 E CA -0.202 56.179 56.400 -0.033 0.000 0.921 237 E CB 0.170 29.848 29.700 -0.036 0.000 0.950 237 E HN 0.817 nan 8.360 nan 0.000 0.438 238 A N 0.818 123.620 122.820 -0.029 0.000 2.540 238 A HA 0.527 4.849 4.320 0.003 0.000 0.239 238 A C 0.835 178.395 177.584 -0.041 0.000 1.061 238 A CA 0.476 52.497 52.037 -0.027 0.000 0.758 238 A CB -0.272 18.720 19.000 -0.015 0.000 0.991 238 A HN 1.795 nan 8.150 nan 0.000 0.502 239 A N 1.687 124.474 122.820 -0.055 0.000 2.363 239 A HA 0.646 4.967 4.320 0.003 0.000 0.270 239 A C 0.426 177.948 177.584 -0.103 0.000 1.121 239 A CA 0.344 52.309 52.037 -0.119 0.000 0.800 239 A CB 0.189 19.096 19.000 -0.156 0.000 1.052 239 A HN 2.392 nan 8.150 nan 0.000 0.493 240 A N 1.747 124.467 122.820 -0.167 0.000 2.520 240 A HA 0.723 5.045 4.320 0.003 0.000 0.298 240 A C -1.015 176.478 177.584 -0.152 0.000 1.051 240 A CA -0.530 51.472 52.037 -0.059 0.000 0.690 240 A CB 0.716 19.741 19.000 0.041 0.000 1.281 240 A HN 0.651 nan 8.150 nan 0.000 0.402 241 F N 0.740 120.740 119.950 0.083 0.000 2.379 241 F HA 0.466 4.995 4.527 0.003 0.000 0.332 241 F C 0.629 176.519 175.800 0.150 0.000 1.096 241 F CA -0.551 57.513 58.000 0.106 0.000 1.105 241 F CB 1.518 40.578 39.000 0.100 0.000 1.189 241 F HN 0.392 nan 8.300 nan 0.000 0.515 242 L N 4.466 125.912 121.223 0.372 0.000 2.391 242 L HA 0.157 4.499 4.340 0.003 0.000 0.249 242 L C 0.976 178.156 176.870 0.517 0.000 1.308 242 L CA 0.086 55.147 54.840 0.368 0.000 1.209 242 L CB -0.384 41.898 42.059 0.372 0.000 1.401 242 L HN 0.612 nan 8.230 nan 0.000 0.416 243 V N -0.630 119.527 119.914 0.406 0.000 2.970 243 V HA 0.125 4.247 4.120 0.003 0.000 0.260 243 V C 0.911 177.280 176.094 0.457 0.000 1.100 243 V CA 0.933 63.478 62.300 0.409 0.000 1.122 243 V CB -0.429 31.546 31.823 0.254 0.000 0.721 243 V HN 0.660 nan 8.190 nan 0.000 0.483 244 S N 1.878 117.717 115.700 0.232 0.000 2.566 244 S HA 0.565 5.037 4.470 0.003 0.000 0.273 244 S C -0.738 173.589 174.600 -0.455 0.000 1.157 244 S CA -0.154 58.042 58.200 -0.007 0.000 0.938 244 S CB 1.363 64.617 63.200 0.090 0.000 1.087 244 S HN 0.792 nan 8.310 nan 0.000 0.474 245 N N 2.759 120.954 118.700 -0.842 0.000 2.598 245 N HA 0.136 4.878 4.740 0.003 0.000 0.295 245 N C -0.798 174.241 175.510 -0.784 0.000 1.729 245 N CA -0.486 51.649 53.050 -1.526 0.000 0.877 245 N CB -0.188 37.481 38.487 -1.364 0.000 1.405 245 N HN 0.749 nan 8.380 nan 0.000 0.491 246 H N -1.192 117.650 119.070 -0.380 0.000 2.492 246 H HA 0.511 5.068 4.556 0.003 0.000 0.345 246 H C -0.786 174.583 175.328 0.069 0.000 1.136 246 H CA -0.727 55.266 56.048 -0.093 0.000 1.202 246 H CB 1.902 31.616 29.762 -0.081 0.000 1.524 246 H HN 0.082 nan 8.280 nan 0.000 0.506 247 R N 2.960 123.526 120.500 0.111 0.000 2.410 247 R HA 0.304 4.646 4.340 0.003 0.000 0.288 247 R C -2.585 173.691 176.300 -0.040 0.000 1.051 247 R CA -1.616 54.479 56.100 -0.008 0.000 1.021 247 R CB 0.672 30.992 30.300 0.033 0.000 1.032 247 R HN 0.411 nan 8.270 nan 0.000 0.481 248 P HA 0.135 nan 4.420 nan 0.000 0.270 248 P C -2.579 174.666 177.300 -0.091 0.000 1.223 248 P CA -1.243 61.825 63.100 -0.053 0.000 0.785 248 P CB -0.036 31.617 31.700 -0.078 0.000 0.923 249 P HA 0.101 nan 4.420 nan 0.000 0.269 249 P C -0.456 176.780 177.300 -0.106 0.000 1.209 249 P CA 0.263 63.290 63.100 -0.123 0.000 0.776 249 P CB 0.317 31.951 31.700 -0.110 0.000 0.876 250 Q N 2.128 121.862 119.800 -0.109 0.000 2.297 250 Q HA 0.483 4.825 4.340 0.003 0.000 0.269 250 Q C -2.310 173.647 176.000 -0.072 0.000 1.051 250 Q CA -2.292 53.464 55.803 -0.078 0.000 0.869 250 Q CB -0.049 28.655 28.738 -0.056 0.000 1.346 250 Q HN 0.279 nan 8.270 nan 0.000 0.457 251 P HA 0.020 nan 4.420 nan 0.000 0.267 251 P C 0.504 177.780 177.300 -0.040 0.000 1.205 251 P CA -0.144 62.929 63.100 -0.045 0.000 0.765 251 P CB 0.499 32.180 31.700 -0.030 0.000 0.828 252 L N 3.866 125.057 121.223 -0.055 0.000 2.141 252 L HA -0.052 4.290 4.340 0.003 0.000 0.209 252 L C 0.711 177.572 176.870 -0.015 0.000 1.094 252 L CA 1.338 56.145 54.840 -0.055 0.000 0.763 252 L CB -0.923 41.088 42.059 -0.081 0.000 0.908 252 L HN 0.386 nan 8.230 nan 0.000 0.437 253 K N 0.082 120.474 120.400 -0.013 0.000 3.156 253 K HA -0.225 4.097 4.320 0.003 0.000 0.266 253 K C 0.932 177.538 176.600 0.009 0.000 0.966 253 K CA 0.323 56.610 56.287 0.000 0.000 0.719 253 K CB -2.211 30.295 32.500 0.010 0.000 1.333 253 K HN 0.715 nan 8.250 nan 0.000 0.468 254 G N -0.132 108.668 108.800 0.001 0.000 2.168 254 G HA2 -0.376 3.585 3.960 0.003 0.000 0.263 254 G HA3 -0.376 3.585 3.960 0.003 0.000 0.263 254 G C 0.153 175.065 174.900 0.020 0.000 0.977 254 G CA 0.656 45.760 45.100 0.007 0.000 0.659 254 G HN 0.449 nan 8.290 nan 0.000 0.533 255 R N 0.013 120.531 120.500 0.029 0.000 2.694 255 R HA 0.425 4.766 4.340 0.003 0.000 0.268 255 R C 0.116 176.444 176.300 0.045 0.000 1.061 255 R CA -0.020 56.116 56.100 0.060 0.000 1.133 255 R CB 0.410 30.775 30.300 0.108 0.000 1.020 255 R HN -0.020 nan 8.270 nan 0.000 0.475 256 K N 1.884 122.327 120.400 0.072 0.000 2.235 256 K HA 0.268 4.590 4.320 0.003 0.000 0.266 256 K C -0.812 175.849 176.600 0.102 0.000 0.980 256 K CA -0.616 55.707 56.287 0.060 0.000 0.849 256 K CB 2.009 34.541 32.500 0.054 0.000 1.098 256 K HN 0.255 nan 8.250 nan 0.000 0.445 257 V N 4.543 124.496 119.914 0.065 0.000 2.383 257 V HA 0.354 4.476 4.120 0.003 0.000 0.275 257 V C 0.500 176.670 176.094 0.128 0.000 1.036 257 V CA -0.700 61.667 62.300 0.111 0.000 0.889 257 V CB 0.814 32.627 31.823 -0.016 0.000 0.985 257 V HN 0.540 nan 8.190 nan 0.000 0.459 258 R N 2.832 123.441 120.500 0.181 0.000 2.604 258 R HA 0.830 5.172 4.340 0.003 0.000 0.287 258 R C -0.375 176.013 176.300 0.148 0.000 0.970 258 R CA -0.509 55.664 56.100 0.121 0.000 0.946 258 R CB 2.000 32.349 30.300 0.082 0.000 1.127 258 R HN 0.786 nan 8.270 nan 0.000 0.473 259 A N 0.552 123.363 122.820 -0.015 0.000 2.330 259 A HA 0.276 4.597 4.320 0.003 0.000 0.327 259 A C 0.725 178.118 177.584 -0.318 0.000 1.155 259 A CA -0.684 51.180 52.037 -0.288 0.000 0.803 259 A CB 1.342 19.925 19.000 -0.695 0.000 1.208 259 A HN 0.842 nan 8.150 nan 0.000 0.477 260 S N 0.927 116.330 115.700 -0.495 0.000 2.607 260 S HA 0.235 4.707 4.470 0.003 0.000 0.224 260 S C 0.271 174.918 174.600 0.078 0.000 0.969 260 S CA 0.723 58.702 58.200 -0.369 0.000 0.927 260 S CB -0.931 61.661 63.200 -1.013 0.000 0.772 260 S HN 1.160 nan 8.310 nan 0.000 0.533 261 F N 0.000 119.939 119.950 -0.018 0.000 2.286 261 F HA 0.000 4.529 4.527 0.003 0.000 0.279 261 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 261 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574