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 2bvn_1_B DATA FIRST_RESID 6 DATA SEQUENCE ERTKPHVNVG TIGHVDHGKT TLTAAITTVL AKTYGXXXXX XXXXXXXXXX DATA SEQUENCE XARGITINTS HVEYDTPTRH YAHVDCPGHA DYVKNMITGA AQMDGAILVV DATA SEQUENCE AATDGPMPQT REHILLGRQV GVPYIIVFLN KCDMVDDEEL LELVEMEVRE DATA SEQUENCE LLSQYDFPGD DTPIVRGSAL KALEGDAEWE AKILELAGFL DSYIPEPERA DATA SEQUENCE IDKPFLLPIE DVFSISGRGT VVTGRVERGI IKVGEEVEIV GIKETQKSTC DATA SEQUENCE TGVEMFRKLL DEGRAGENVG VLLRGIKREE IERGQVLAKP GTIKPHTKFE DATA SEQUENCE SEVYILSKDE GGRHTPFFKG YRPQFYFRTT DVTGTIELPE GVEMVMPGDN DATA SEQUENCE IKMVVTLIHP IAMDDGLRFA IREGGRTVGA GVVAKVLS 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.589 176.600 -0.019 0.000 1.382 6 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 6 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 7 R N -0.379 120.111 120.500 -0.016 0.000 3.003 7 R HA 0.669 5.009 4.340 0.001 0.000 0.251 7 R C 0.545 176.845 176.300 -0.000 0.000 1.265 7 R CA -0.651 55.445 56.100 -0.007 0.000 1.026 7 R CB 0.666 30.962 30.300 -0.006 0.000 1.307 7 R HN 0.216 nan 8.270 nan 0.000 0.475 8 T N 0.350 114.908 114.554 0.007 0.000 2.958 8 T HA 0.169 4.519 4.350 0.001 0.000 0.256 8 T C -0.059 174.652 174.700 0.018 0.000 0.983 8 T CA -0.057 62.049 62.100 0.009 0.000 0.924 8 T CB 0.464 69.335 68.868 0.005 0.000 1.136 8 T HN 0.064 nan 8.240 nan 0.000 0.506 9 K N 3.532 123.947 120.400 0.025 0.000 2.361 9 K HA 0.145 4.465 4.320 0.001 0.000 0.283 9 K C -2.672 173.962 176.600 0.056 0.000 1.078 9 K CA -0.958 55.348 56.287 0.031 0.000 1.041 9 K CB 0.102 32.626 32.500 0.040 0.000 0.932 9 K HN 0.201 nan 8.250 nan 0.000 0.462 10 P HA -0.078 nan 4.420 nan 0.000 0.264 10 P C -0.350 176.974 177.300 0.040 0.000 1.179 10 P CA 0.501 63.622 63.100 0.034 0.000 0.763 10 P CB 0.383 32.075 31.700 -0.012 0.000 0.806 11 H N 1.186 120.227 119.070 -0.048 0.000 2.527 11 H HA 0.380 4.936 4.556 0.000 0.000 0.321 11 H C -0.567 174.689 175.328 -0.120 0.000 1.087 11 H CA -0.489 55.534 56.048 -0.042 0.000 1.337 11 H CB 1.007 30.790 29.762 0.035 0.000 1.440 11 H HN 0.108 nan 8.280 nan 0.000 0.490 12 V N 4.800 124.587 119.914 -0.212 0.000 2.686 12 V HA 0.122 4.242 4.120 0.001 0.000 0.306 12 V C -0.100 175.958 176.094 -0.060 0.000 1.065 12 V CA -1.012 61.189 62.300 -0.165 0.000 0.894 12 V CB 1.939 33.569 31.823 -0.322 0.000 1.004 12 V HN 0.800 nan 8.190 nan 0.000 0.424 13 N N 2.880 121.605 118.700 0.041 0.000 2.422 13 N HA 0.648 5.388 4.740 0.001 0.000 0.266 13 N C -0.420 175.125 175.510 0.058 0.000 1.007 13 N CA -0.102 52.975 53.050 0.046 0.000 0.941 13 N CB 2.490 41.009 38.487 0.053 0.000 1.115 13 N HN 0.624 nan 8.380 nan 0.000 0.492 14 V N -0.469 119.457 119.914 0.019 0.000 3.119 14 V HA 1.020 5.140 4.120 0.001 0.000 0.309 14 V C 0.269 176.194 176.094 -0.282 0.000 1.304 14 V CA -0.712 61.562 62.300 -0.043 0.000 1.057 14 V CB 1.407 33.261 31.823 0.051 0.000 1.150 14 V HN 0.694 nan 8.190 nan 0.000 0.474 15 G N -0.554 107.980 108.800 -0.443 0.000 2.328 15 G HA2 0.595 4.556 3.960 0.001 0.000 0.295 15 G HA3 0.595 4.556 3.960 0.001 0.000 0.295 15 G C -0.916 173.708 174.900 -0.460 0.000 1.413 15 G CA 0.030 44.698 45.100 -0.721 0.000 0.817 15 G HN 1.471 nan 8.290 nan 0.000 0.546 16 T N -0.881 113.488 114.554 -0.308 0.000 2.855 16 T HA 0.783 5.133 4.350 0.001 0.000 0.281 16 T C 0.181 174.840 174.700 -0.068 0.000 1.007 16 T CA -0.458 61.593 62.100 -0.082 0.000 1.009 16 T CB 1.586 70.491 68.868 0.062 0.000 0.983 16 T HN 1.393 nan 8.240 nan 0.000 0.455 17 I N -1.956 118.604 120.570 -0.017 0.000 3.191 17 I HA 0.957 5.127 4.170 0.001 0.000 0.313 17 I C -0.132 176.086 176.117 0.169 0.000 1.193 17 I CA -1.189 60.123 61.300 0.019 0.000 0.968 17 I CB 2.005 39.962 38.000 -0.071 0.000 1.262 17 I HN 1.135 nan 8.210 nan 0.000 0.456 18 G N 0.747 109.798 108.800 0.418 0.000 2.351 18 G HA2 0.069 4.030 3.960 0.001 0.000 0.353 18 G HA3 0.069 4.030 3.960 0.001 0.000 0.353 18 G C -1.549 173.338 174.900 -0.022 0.000 1.358 18 G CA -0.826 44.371 45.100 0.161 0.000 0.995 18 G HN 1.108 nan 8.290 nan 0.000 0.611 19 H N -0.306 118.552 119.070 -0.352 0.000 2.913 19 H HA 0.252 4.809 4.556 0.000 0.000 0.365 19 H C 0.986 176.133 175.328 -0.302 0.000 1.155 19 H CA 0.886 56.631 56.048 -0.505 0.000 1.417 19 H CB 0.904 30.143 29.762 -0.872 0.000 1.386 19 H HN 0.388 nan 8.280 nan 0.000 0.614 20 V N 4.950 124.450 119.914 -0.691 0.000 2.584 20 V HA -0.170 3.950 4.120 0.001 0.000 0.303 20 V C 0.696 176.816 176.094 0.043 0.000 1.035 20 V CA 0.828 62.972 62.300 -0.260 0.000 1.172 20 V CB 0.014 31.655 31.823 -0.303 0.000 0.896 20 V HN 0.981 nan 8.190 nan 0.000 0.486 21 D N 2.063 122.521 120.400 0.097 0.000 3.059 21 D HA -0.214 4.426 4.640 0.001 0.000 0.220 21 D C 0.880 177.333 176.300 0.254 0.000 1.169 21 D CA 1.226 55.318 54.000 0.154 0.000 0.902 21 D CB -0.975 39.907 40.800 0.137 0.000 1.116 21 D HN 0.861 nan 8.370 nan 0.000 0.417 22 H N -0.630 118.490 119.070 0.084 0.000 2.529 22 H HA 0.320 4.877 4.556 0.000 0.000 0.277 22 H C 2.036 177.400 175.328 0.059 0.000 0.999 22 H CA 1.753 57.847 56.048 0.077 0.000 1.256 22 H CB 0.380 30.200 29.762 0.096 0.000 1.402 22 H HN 0.436 nan 8.280 nan 0.000 0.566 23 G N -0.314 108.578 108.800 0.154 0.000 2.155 23 G HA2 -0.199 3.761 3.960 0.001 0.000 0.130 23 G HA3 -0.199 3.761 3.960 0.001 0.000 0.130 23 G C 1.230 176.160 174.900 0.050 0.000 1.027 23 G CA 0.147 45.294 45.100 0.078 0.000 0.705 23 G HN 0.327 nan 8.290 nan 0.000 0.496 24 K N -0.084 120.356 120.400 0.068 0.000 2.009 24 K HA -0.088 4.232 4.320 0.001 0.000 0.210 24 K C 2.525 179.133 176.600 0.012 0.000 1.049 24 K CA 2.038 58.353 56.287 0.046 0.000 0.929 24 K CB -0.291 32.246 32.500 0.062 0.000 0.714 24 K HN 0.293 nan 8.250 nan 0.000 0.440 25 T N 0.643 115.201 114.554 0.006 0.000 2.821 25 T HA -0.096 4.254 4.350 0.001 0.000 0.267 25 T C 1.927 176.596 174.700 -0.051 0.000 1.046 25 T CA 1.680 63.770 62.100 -0.018 0.000 1.139 25 T CB -0.307 68.553 68.868 -0.012 0.000 0.871 25 T HN 0.286 nan 8.240 nan 0.000 0.454 26 T N 2.395 116.921 114.554 -0.047 0.000 2.821 26 T HA -0.005 4.345 4.350 0.001 0.000 0.267 26 T C 1.879 176.508 174.700 -0.117 0.000 1.046 26 T CA 0.689 62.748 62.100 -0.068 0.000 1.139 26 T CB -0.405 68.433 68.868 -0.050 0.000 0.871 26 T HN 0.120 nan 8.240 nan 0.000 0.454 27 L N 1.300 122.438 121.223 -0.142 0.000 2.046 27 L HA -0.059 4.281 4.340 0.001 0.000 0.208 27 L C 2.468 179.173 176.870 -0.275 0.000 1.077 27 L CA 1.836 56.517 54.840 -0.264 0.000 0.747 27 L CB -1.303 40.556 42.059 -0.334 0.000 0.896 27 L HN 0.158 nan 8.230 nan 0.000 0.432 28 T N 0.042 114.467 114.554 -0.215 0.000 2.684 28 T HA -0.221 4.129 4.350 0.001 0.000 0.267 28 T C 1.899 176.423 174.700 -0.293 0.000 1.036 28 T CA 1.560 63.466 62.100 -0.323 0.000 1.148 28 T CB -0.617 68.113 68.868 -0.229 0.000 0.863 28 T HN 0.547 nan 8.240 nan 0.000 0.436 29 A N 1.409 124.114 122.820 -0.192 0.000 1.877 29 A HA 0.189 4.509 4.320 0.001 0.000 0.216 29 A C 2.671 180.154 177.584 -0.168 0.000 1.186 29 A CA 1.802 53.748 52.037 -0.151 0.000 0.620 29 A CB -1.144 17.795 19.000 -0.101 0.000 0.822 29 A HN 0.512 nan 8.150 nan 0.000 0.443 30 A N -0.140 122.572 122.820 -0.180 0.000 1.978 30 A HA -0.088 4.232 4.320 0.001 0.000 0.220 30 A C 2.107 179.556 177.584 -0.226 0.000 1.170 30 A CA 1.538 53.472 52.037 -0.172 0.000 0.636 30 A CB -0.591 18.310 19.000 -0.165 0.000 0.810 30 A HN 0.523 nan 8.150 nan 0.000 0.448 31 I N 0.104 120.474 120.570 -0.334 0.000 2.163 31 I HA -0.230 3.941 4.170 0.001 0.000 0.240 31 I C 2.923 178.769 176.117 -0.453 0.000 1.081 31 I CA 1.845 62.867 61.300 -0.464 0.000 1.353 31 I CB -0.773 36.806 38.000 -0.703 0.000 1.054 31 I HN 0.536 nan 8.210 nan 0.000 0.407 32 T N -2.062 112.259 114.554 -0.388 0.000 2.746 32 T HA -0.240 4.111 4.350 0.001 0.000 0.267 32 T C 1.943 176.579 174.700 -0.106 0.000 1.039 32 T CA 1.992 63.971 62.100 -0.202 0.000 1.142 32 T CB -1.094 67.721 68.868 -0.089 0.000 0.866 32 T HN 0.461 nan 8.240 nan 0.000 0.444 33 T N 0.144 114.634 114.554 -0.106 0.000 2.904 33 T HA 0.035 4.385 4.350 0.001 0.000 0.267 33 T C 2.001 176.657 174.700 -0.073 0.000 1.059 33 T CA 0.909 62.970 62.100 -0.065 0.000 1.137 33 T CB -0.712 68.123 68.868 -0.054 0.000 0.879 33 T HN 0.254 nan 8.240 nan 0.000 0.467 34 V N 0.961 120.813 119.914 -0.104 0.000 2.407 34 V HA 0.039 4.160 4.120 0.001 0.000 0.245 34 V C 2.666 178.682 176.094 -0.129 0.000 1.041 34 V CA 0.996 63.232 62.300 -0.107 0.000 1.040 34 V CB -0.610 31.152 31.823 -0.102 0.000 0.671 34 V HN 0.340 nan 8.190 nan 0.000 0.455 35 L N 0.551 121.711 121.223 -0.103 0.000 2.046 35 L HA -0.076 4.264 4.340 0.001 0.000 0.208 35 L C 2.594 179.484 176.870 0.034 0.000 1.077 35 L CA 2.300 57.137 54.840 -0.006 0.000 0.747 35 L CB -1.235 40.843 42.059 0.032 0.000 0.896 35 L HN 0.289 nan 8.230 nan 0.000 0.432 36 A N -0.837 121.998 122.820 0.025 0.000 1.933 36 A HA -0.254 4.066 4.320 0.001 0.000 0.218 36 A C 2.420 180.009 177.584 0.008 0.000 1.175 36 A CA 1.923 53.992 52.037 0.053 0.000 0.628 36 A CB -0.498 18.536 19.000 0.056 0.000 0.814 36 A HN 0.429 nan 8.150 nan 0.000 0.444 37 K N -1.066 119.309 120.400 -0.042 0.000 2.155 37 K HA -0.074 4.247 4.320 0.001 0.000 0.203 37 K C 1.636 178.165 176.600 -0.118 0.000 1.052 37 K CA 1.683 57.932 56.287 -0.062 0.000 0.948 37 K CB -0.151 32.311 32.500 -0.063 0.000 0.728 37 K HN 0.405 nan 8.250 nan 0.000 0.448 38 T N -0.339 114.073 114.554 -0.236 0.000 2.939 38 T HA -0.005 4.345 4.350 0.001 0.000 0.254 38 T C 0.532 174.972 174.700 -0.433 0.000 1.041 38 T CA 0.773 62.608 62.100 -0.442 0.000 1.142 38 T CB -0.076 68.308 68.868 -0.805 0.000 0.874 38 T HN 0.214 nan 8.240 nan 0.000 0.452 39 Y N 1.324 121.636 120.300 0.020 0.000 2.555 39 Y HA 0.505 5.055 4.550 0.001 0.000 0.259 39 Y C 1.543 177.465 175.900 0.036 0.000 1.179 39 Y CA -0.930 57.188 58.100 0.030 0.000 1.230 39 Y CB -0.517 37.968 38.460 0.042 0.000 1.146 39 Y HN 0.298 nan 8.280 nan 0.000 0.526 58 R N 1.881 122.471 120.500 0.150 0.000 2.411 58 R HA 0.480 4.821 4.340 0.001 0.000 0.176 58 R C 1.073 177.554 176.300 0.302 0.000 1.072 58 R CA 0.147 56.391 56.100 0.240 0.000 1.132 58 R CB 0.003 30.383 30.300 0.132 0.000 1.203 58 R HN 2.016 nan 8.270 nan 0.000 0.537 59 G N 3.733 112.704 108.800 0.285 0.000 2.220 59 G HA2 -0.225 3.736 3.960 0.001 0.000 0.248 59 G HA3 -0.225 3.736 3.960 0.001 0.000 0.248 59 G C 0.611 175.649 174.900 0.229 0.000 0.791 59 G CA 1.063 46.309 45.100 0.244 0.000 1.197 59 G HN 0.837 nan 8.290 nan 0.000 0.336 60 I N -3.568 117.117 120.570 0.191 0.000 4.112 60 I HA -0.355 3.816 4.170 0.001 0.000 0.119 60 I C 1.566 177.731 176.117 0.079 0.000 0.568 60 I CA 2.736 64.099 61.300 0.105 0.000 1.253 60 I CB -1.990 36.097 38.000 0.145 0.000 1.154 60 I HN 1.134 nan 8.210 nan 0.000 0.183 61 T N -0.218 114.418 114.554 0.136 0.000 3.160 61 T HA 0.150 4.500 4.350 0.001 0.000 0.257 61 T C 1.470 176.208 174.700 0.063 0.000 1.147 61 T CA 0.804 62.949 62.100 0.075 0.000 1.064 61 T CB -0.205 68.651 68.868 -0.020 0.000 0.949 61 T HN 0.613 nan 8.240 nan 0.000 0.526 62 I N 2.055 122.674 120.570 0.083 0.000 2.567 62 I HA 0.042 4.212 4.170 0.001 0.000 0.257 62 I C 0.619 176.749 176.117 0.022 0.000 1.184 62 I CA 0.267 61.590 61.300 0.039 0.000 1.451 62 I CB -0.598 37.470 38.000 0.113 0.000 1.089 62 I HN 0.227 nan 8.210 nan 0.000 0.441 63 N N 0.175 118.877 118.700 0.003 0.000 2.419 63 N HA 0.030 4.770 4.740 0.001 0.000 0.264 63 N C 0.857 176.398 175.510 0.051 0.000 1.031 63 N CA 0.433 53.477 53.050 -0.010 0.000 0.951 63 N CB 1.273 39.665 38.487 -0.158 0.000 1.101 63 N HN 0.121 nan 8.380 nan 0.000 0.488 64 T N 1.451 116.029 114.554 0.040 0.000 2.737 64 T HA -0.168 4.182 4.350 0.001 0.000 0.269 64 T C 1.475 176.208 174.700 0.055 0.000 1.040 64 T CA 2.045 64.165 62.100 0.033 0.000 1.142 64 T CB -0.138 68.737 68.868 0.011 0.000 0.861 64 T HN 0.724 nan 8.240 nan 0.000 0.456 65 S N 0.082 115.845 115.700 0.105 0.000 2.710 65 S HA 0.109 4.580 4.470 0.001 0.000 0.224 65 S C -0.062 174.615 174.600 0.129 0.000 0.948 65 S CA -0.389 57.872 58.200 0.102 0.000 0.949 65 S CB -0.343 62.903 63.200 0.078 0.000 0.778 65 S HN 0.489 nan 8.310 nan 0.000 0.498 66 H N 1.187 120.259 119.070 0.004 0.000 2.638 66 H HA 0.627 5.183 4.556 0.000 0.000 0.317 66 H C -0.130 175.163 175.328 -0.058 0.000 1.006 66 H CA -0.639 55.411 56.048 0.005 0.000 1.222 66 H CB 1.541 31.311 29.762 0.014 0.000 1.419 66 H HN 0.257 nan 8.280 nan 0.000 0.489 67 V N 0.568 120.476 119.914 -0.010 0.000 3.113 67 V HA 0.702 4.822 4.120 0.001 0.000 0.316 67 V C -0.253 175.736 176.094 -0.175 0.000 1.125 67 V CA -0.938 61.277 62.300 -0.141 0.000 1.026 67 V CB 2.688 34.442 31.823 -0.116 0.000 1.080 67 V HN 0.680 nan 8.190 nan 0.000 0.444 68 E N 0.785 120.827 120.200 -0.263 0.000 2.293 68 E HA 0.711 5.061 4.350 0.001 0.000 0.270 68 E C -1.965 174.579 176.600 -0.093 0.000 0.879 68 E CA -0.519 55.722 56.400 -0.264 0.000 0.756 68 E CB 2.658 32.340 29.700 -0.029 0.000 1.208 68 E HN 0.875 nan 8.360 nan 0.000 0.428 69 Y N -1.380 118.849 120.300 -0.117 0.000 2.689 69 Y HA 0.613 5.163 4.550 0.001 0.000 0.333 69 Y C -1.562 174.360 175.900 0.036 0.000 1.208 69 Y CA -1.425 56.676 58.100 0.002 0.000 1.055 69 Y CB 1.094 39.541 38.460 -0.022 0.000 1.304 69 Y HN 0.279 nan 8.280 nan 0.000 0.455 70 D N 0.353 120.991 120.400 0.398 0.000 2.575 70 D HA 0.623 5.263 4.640 0.001 0.000 0.236 70 D C -0.706 175.781 176.300 0.312 0.000 1.075 70 D CA -0.627 53.574 54.000 0.334 0.000 0.860 70 D CB 2.317 43.278 40.800 0.268 0.000 1.475 70 D HN 0.826 nan 8.370 nan 0.000 0.474 71 T N -1.855 112.851 114.554 0.254 0.000 2.919 71 T HA 0.431 4.781 4.350 0.001 0.000 0.282 71 T C -2.014 172.628 174.700 -0.096 0.000 1.020 71 T CA -1.888 60.252 62.100 0.066 0.000 0.994 71 T CB 1.421 70.381 68.868 0.153 0.000 1.180 71 T HN -0.034 nan 8.240 nan 0.000 0.566 72 P HA -0.035 nan 4.420 nan 0.000 0.218 72 P C 1.284 178.531 177.300 -0.088 0.000 1.148 72 P CA 1.362 64.311 63.100 -0.253 0.000 0.822 72 P CB -0.066 31.425 31.700 -0.349 0.000 0.784 73 T N -6.191 108.334 114.554 -0.048 0.000 3.040 73 T HA 0.342 4.692 4.350 0.001 0.000 0.266 73 T C 0.555 175.255 174.700 0.000 0.000 1.005 73 T CA -0.383 61.709 62.100 -0.014 0.000 0.906 73 T CB 0.349 69.209 68.868 -0.014 0.000 1.082 73 T HN -0.076 nan 8.240 nan 0.000 0.531 74 R N -0.062 120.450 120.500 0.020 0.000 2.774 74 R HA 0.564 4.904 4.340 0.001 0.000 0.272 74 R C -1.917 174.358 176.300 -0.042 0.000 1.000 74 R CA -0.853 55.209 56.100 -0.064 0.000 0.906 74 R CB 1.540 31.721 30.300 -0.198 0.000 1.227 74 R HN 0.329 nan 8.270 nan 0.000 0.468 75 H N 0.749 119.628 119.070 -0.319 0.000 2.489 75 H HA 0.433 4.989 4.556 0.000 0.000 0.343 75 H C -1.528 173.438 175.328 -0.603 0.000 1.086 75 H CA -0.344 55.512 56.048 -0.320 0.000 1.198 75 H CB 0.730 30.270 29.762 -0.370 0.000 1.490 75 H HN 0.380 nan 8.280 nan 0.000 0.504 76 Y N 2.329 122.108 120.300 -0.869 0.000 2.468 76 Y HA 0.634 5.184 4.550 0.001 0.000 0.342 76 Y C -0.233 175.142 175.900 -0.874 0.000 1.021 76 Y CA -0.816 56.822 58.100 -0.770 0.000 1.079 76 Y CB 2.085 40.076 38.460 -0.780 0.000 1.226 76 Y HN 0.801 nan 8.280 nan 0.000 0.460 77 A N 2.160 124.785 122.820 -0.326 0.000 2.287 77 A HA 0.554 4.874 4.320 0.001 0.000 0.317 77 A C -1.712 175.798 177.584 -0.124 0.000 1.220 77 A CA -0.515 51.416 52.037 -0.176 0.000 0.835 77 A CB 0.171 19.178 19.000 0.013 0.000 1.180 77 A HN 0.927 nan 8.150 nan 0.000 0.500 78 H N 1.358 120.274 119.070 -0.258 0.000 2.547 78 H HA 0.566 5.123 4.556 0.001 0.000 0.342 78 H C -1.347 173.829 175.328 -0.253 0.000 1.048 78 H CA -0.611 55.323 56.048 -0.190 0.000 1.204 78 H CB 1.661 31.372 29.762 -0.085 0.000 1.493 78 H HN 0.578 nan 8.280 nan 0.000 0.511 79 V N 5.147 124.861 119.914 -0.333 0.000 2.347 79 V HA 0.206 4.327 4.120 0.001 0.000 0.280 79 V C -0.742 175.244 176.094 -0.180 0.000 1.021 79 V CA -0.555 61.516 62.300 -0.383 0.000 0.847 79 V CB 1.208 32.738 31.823 -0.487 0.000 0.990 79 V HN 0.919 nan 8.190 nan 0.000 0.444 80 D N 6.327 126.726 120.400 -0.001 0.000 2.347 80 D HA 0.339 4.979 4.640 0.001 0.000 0.235 80 D C -0.346 175.939 176.300 -0.025 0.000 1.149 80 D CA -0.016 54.012 54.000 0.046 0.000 0.850 80 D CB 0.575 41.428 40.800 0.088 0.000 1.061 80 D HN 0.683 nan 8.370 nan 0.000 0.487 81 C N 6.580 125.849 119.300 -0.052 0.000 2.350 81 C HA 0.547 5.007 4.460 0.001 0.000 0.348 81 C C -1.847 173.123 174.990 -0.034 0.000 1.260 81 C CA -1.368 57.609 59.018 -0.068 0.000 1.966 81 C CB 0.918 28.577 27.740 -0.135 0.000 2.380 81 C HN 0.578 nan 8.230 nan 0.000 0.535 82 P HA 0.185 nan 4.420 nan 0.000 0.275 82 P C 0.391 177.762 177.300 0.119 0.000 1.228 82 P CA 0.347 63.438 63.100 -0.015 0.000 0.786 82 P CB 0.807 32.388 31.700 -0.198 0.000 0.927 83 G N 0.466 109.357 108.800 0.152 0.000 2.939 83 G HA2 -0.057 3.903 3.960 0.001 0.000 0.210 83 G HA3 -0.057 3.903 3.960 0.001 0.000 0.210 83 G C 0.666 175.621 174.900 0.092 0.000 1.160 83 G CA 0.239 45.449 45.100 0.184 0.000 0.770 83 G HN 0.617 nan 8.290 nan 0.000 0.543 84 H N 1.005 120.153 119.070 0.130 0.000 2.764 84 H HA 0.355 4.911 4.556 0.001 0.000 0.341 84 H C 1.596 176.957 175.328 0.056 0.000 1.072 84 H CA 0.232 56.313 56.048 0.055 0.000 1.444 84 H CB 1.711 31.528 29.762 0.092 0.000 1.458 84 H HN 0.038 nan 8.280 nan 0.000 0.572 85 A N 4.322 127.021 122.820 -0.202 0.000 1.986 85 A HA -0.225 4.095 4.320 0.001 0.000 0.220 85 A C 1.879 179.538 177.584 0.124 0.000 1.171 85 A CA 1.839 53.862 52.037 -0.024 0.000 0.640 85 A CB -0.207 18.707 19.000 -0.143 0.000 0.811 85 A HN 0.770 nan 8.150 nan 0.000 0.451 86 D N -1.707 118.873 120.400 0.300 0.000 2.265 86 D HA -0.117 4.523 4.640 0.001 0.000 0.208 86 D C 0.519 176.679 176.300 -0.233 0.000 0.977 86 D CA 1.107 55.033 54.000 -0.122 0.000 0.871 86 D CB -0.239 40.246 40.800 -0.524 0.000 0.925 86 D HN 0.682 nan 8.370 nan 0.000 0.485 87 Y N -0.505 119.875 120.300 0.134 0.000 2.555 87 Y HA 0.112 4.662 4.550 0.000 0.000 0.259 87 Y C 1.967 177.911 175.900 0.072 0.000 1.179 87 Y CA -0.454 57.697 58.100 0.085 0.000 1.230 87 Y CB -0.352 38.153 38.460 0.075 0.000 1.146 87 Y HN -0.162 nan 8.280 nan 0.000 0.526 88 V N -1.591 118.432 119.914 0.183 0.000 2.380 88 V HA -0.322 3.798 4.120 0.001 0.000 0.251 88 V C 2.149 178.300 176.094 0.095 0.000 1.063 88 V CA 1.696 64.069 62.300 0.122 0.000 1.055 88 V CB -0.464 31.412 31.823 0.088 0.000 0.657 88 V HN 0.260 nan 8.190 nan 0.000 0.455 89 K N 0.894 121.365 120.400 0.118 0.000 1.987 89 K HA -0.224 4.096 4.320 0.001 0.000 0.216 89 K C 2.214 178.899 176.600 0.141 0.000 1.051 89 K CA 2.030 58.402 56.287 0.142 0.000 0.942 89 K CB -0.628 31.972 32.500 0.167 0.000 0.722 89 K HN 0.600 nan 8.250 nan 0.000 0.444 90 N N 1.405 120.189 118.700 0.141 0.000 2.089 90 N HA -0.241 4.499 4.740 0.001 0.000 0.198 90 N C 1.887 177.443 175.510 0.076 0.000 1.017 90 N CA 2.312 55.430 53.050 0.113 0.000 0.880 90 N CB -0.469 38.083 38.487 0.108 0.000 1.042 90 N HN 0.468 nan 8.380 nan 0.000 0.446 91 M N -0.801 118.821 119.600 0.037 0.000 2.419 91 M HA 0.123 4.604 4.480 0.001 0.000 0.264 91 M C 1.917 178.211 176.300 -0.011 0.000 1.082 91 M CA 0.984 56.272 55.300 -0.020 0.000 1.119 91 M CB -0.347 32.184 32.600 -0.116 0.000 1.398 91 M HN -0.067 nan 8.290 nan 0.000 0.453 92 I N 1.365 121.944 120.570 0.014 0.000 2.099 92 I HA -0.254 3.916 4.170 0.001 0.000 0.239 92 I C 2.314 178.459 176.117 0.046 0.000 1.066 92 I CA 1.771 63.070 61.300 -0.000 0.000 1.324 92 I CB -0.815 37.159 38.000 -0.044 0.000 1.037 92 I HN 0.356 nan 8.210 nan 0.000 0.401 93 T N 0.239 114.863 114.554 0.116 0.000 2.977 93 T HA -0.097 4.253 4.350 0.001 0.000 0.271 93 T C 1.629 176.384 174.700 0.091 0.000 1.105 93 T CA 1.268 63.448 62.100 0.133 0.000 1.116 93 T CB -0.407 68.555 68.868 0.156 0.000 0.878 93 T HN 0.635 nan 8.240 nan 0.000 0.509 94 G N 0.677 109.516 108.800 0.065 0.000 2.447 94 G HA2 0.176 4.136 3.960 0.001 0.000 0.211 94 G HA3 0.176 4.136 3.960 0.001 0.000 0.211 94 G C 1.835 176.740 174.900 0.009 0.000 1.184 94 G CA 0.578 45.704 45.100 0.043 0.000 0.813 94 G HN 0.491 nan 8.290 nan 0.000 0.540 95 A N 1.334 124.146 122.820 -0.014 0.000 1.948 95 A HA 0.176 4.496 4.320 0.001 0.000 0.220 95 A C 2.721 180.310 177.584 0.008 0.000 1.177 95 A CA 2.331 54.355 52.037 -0.022 0.000 0.636 95 A CB -0.747 18.229 19.000 -0.040 0.000 0.815 95 A HN 0.848 nan 8.150 nan 0.000 0.449 96 A N -1.232 121.599 122.820 0.018 0.000 2.070 96 A HA -0.146 4.174 4.320 0.001 0.000 0.220 96 A C 1.945 179.554 177.584 0.041 0.000 1.159 96 A CA 1.466 53.520 52.037 0.029 0.000 0.656 96 A CB -0.325 18.698 19.000 0.038 0.000 0.800 96 A HN 0.669 nan 8.150 nan 0.000 0.453 97 Q N -1.157 118.670 119.800 0.045 0.000 2.282 97 Q HA 0.286 4.626 4.340 0.001 0.000 0.206 97 Q C -0.199 175.830 176.000 0.048 0.000 0.878 97 Q CA -0.273 55.562 55.803 0.053 0.000 0.944 97 Q CB 0.260 29.039 28.738 0.068 0.000 1.100 97 Q HN 0.641 nan 8.270 nan 0.000 0.509 98 M N 0.766 120.387 119.600 0.035 0.000 2.235 98 M HA 0.039 4.520 4.480 0.001 0.000 0.351 98 M C 0.300 176.643 176.300 0.072 0.000 1.178 98 M CA 0.151 55.473 55.300 0.036 0.000 1.143 98 M CB 0.759 33.364 32.600 0.009 0.000 1.530 98 M HN -0.058 nan 8.290 nan 0.000 0.461 99 D N 1.365 121.820 120.400 0.093 0.000 2.305 99 D HA 0.194 4.834 4.640 0.001 0.000 0.206 99 D C 0.609 177.029 176.300 0.201 0.000 0.974 99 D CA 0.587 54.669 54.000 0.135 0.000 0.871 99 D CB 0.650 41.521 40.800 0.119 0.000 0.947 99 D HN 0.798 nan 8.370 nan 0.000 0.516 100 G N -0.518 108.380 108.800 0.163 0.000 2.632 100 G HA2 0.570 4.530 3.960 0.001 0.000 0.292 100 G HA3 0.570 4.530 3.960 0.001 0.000 0.292 100 G C -1.825 173.132 174.900 0.096 0.000 1.465 100 G CA -0.197 45.020 45.100 0.195 0.000 0.824 100 G HN 0.138 nan 8.290 nan 0.000 0.509 101 A N 0.228 123.089 122.820 0.070 0.000 2.435 101 A HA 0.846 5.166 4.320 0.001 0.000 0.304 101 A C -0.771 176.809 177.584 -0.006 0.000 1.064 101 A CA -0.672 51.358 52.037 -0.012 0.000 0.727 101 A CB 1.260 20.227 19.000 -0.054 0.000 1.284 101 A HN 0.755 nan 8.150 nan 0.000 0.415 102 I N 2.187 122.740 120.570 -0.028 0.000 2.330 102 I HA 0.219 4.389 4.170 0.001 0.000 0.286 102 I C -0.660 175.464 176.117 0.011 0.000 1.025 102 I CA -0.552 60.755 61.300 0.010 0.000 1.197 102 I CB 1.343 39.361 38.000 0.029 0.000 1.358 102 I HN 0.547 nan 8.210 nan 0.000 0.467 103 L N 8.974 130.203 121.223 0.011 0.000 2.325 103 L HA 0.332 4.672 4.340 0.001 0.000 0.284 103 L C -0.290 176.635 176.870 0.092 0.000 1.089 103 L CA 0.054 54.908 54.840 0.024 0.000 0.836 103 L CB 0.894 42.936 42.059 -0.028 0.000 1.184 103 L HN 0.280 nan 8.230 nan 0.000 0.444 104 V N 6.212 126.201 119.914 0.126 0.000 2.432 104 V HA 0.468 4.589 4.120 0.001 0.000 0.275 104 V C -0.170 176.054 176.094 0.217 0.000 1.043 104 V CA -0.506 61.910 62.300 0.193 0.000 0.925 104 V CB 1.424 33.358 31.823 0.185 0.000 0.985 104 V HN 0.519 nan 8.190 nan 0.000 0.466 105 V N 4.045 124.078 119.914 0.197 0.000 2.524 105 V HA 0.620 4.740 4.120 0.001 0.000 0.297 105 V C 0.320 176.427 176.094 0.022 0.000 1.035 105 V CA -0.780 61.655 62.300 0.224 0.000 0.867 105 V CB 1.792 33.687 31.823 0.120 0.000 1.004 105 V HN 0.990 nan 8.190 nan 0.000 0.426 106 A N 3.434 126.082 122.820 -0.287 0.000 2.488 106 A HA 0.628 4.949 4.320 0.001 0.000 0.249 106 A C 1.464 178.893 177.584 -0.258 0.000 1.083 106 A CA 0.465 52.247 52.037 -0.424 0.000 0.768 106 A CB 0.729 19.228 19.000 -0.834 0.000 1.017 106 A HN 1.459 nan 8.150 nan 0.000 0.496 107 A N 2.465 125.183 122.820 -0.170 0.000 2.015 107 A HA -0.030 4.290 4.320 0.001 0.000 0.219 107 A C 2.214 179.732 177.584 -0.109 0.000 1.163 107 A CA 2.236 54.204 52.037 -0.116 0.000 0.646 107 A CB -1.107 17.835 19.000 -0.096 0.000 0.806 107 A HN 1.147 nan 8.150 nan 0.000 0.448 108 T N -1.375 113.099 114.554 -0.134 0.000 2.612 108 T HA -0.163 4.187 4.350 0.001 0.000 0.259 108 T C 1.434 176.076 174.700 -0.096 0.000 1.065 108 T CA 1.664 63.701 62.100 -0.105 0.000 1.167 108 T CB -0.699 68.105 68.868 -0.107 0.000 0.863 108 T HN 0.310 nan 8.240 nan 0.000 0.407 109 D N 1.540 121.859 120.400 -0.135 0.000 2.117 109 D HA 0.299 4.939 4.640 0.001 0.000 0.197 109 D C 1.430 177.705 176.300 -0.043 0.000 0.987 109 D CA 1.694 55.648 54.000 -0.076 0.000 0.829 109 D CB -0.853 39.928 40.800 -0.032 0.000 0.961 109 D HN 0.884 nan 8.370 nan 0.000 0.460 110 G N -0.325 108.444 108.800 -0.051 0.000 2.725 110 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 110 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 110 G C -2.539 172.396 174.900 0.059 0.000 1.357 110 G CA -0.894 44.201 45.100 -0.009 0.000 0.866 110 G HN 0.031 nan 8.290 nan 0.000 0.548 111 P HA 0.363 nan 4.420 nan 0.000 0.265 111 P C 0.161 177.427 177.300 -0.057 0.000 1.193 111 P CA 0.381 63.488 63.100 0.012 0.000 0.765 111 P CB 0.467 32.170 31.700 0.006 0.000 0.823 112 M N 4.561 124.064 119.600 -0.161 0.000 2.755 112 M HA 0.334 4.814 4.480 0.001 0.000 0.298 112 M C -1.716 174.470 176.300 -0.190 0.000 1.251 112 M CA -2.641 52.459 55.300 -0.335 0.000 0.817 112 M CB 0.710 32.705 32.600 -1.009 0.000 1.760 112 M HN 0.027 nan 8.290 nan 0.000 0.473 113 P HA -0.210 nan 4.420 nan 0.000 0.217 113 P C 1.064 178.346 177.300 -0.030 0.000 1.162 113 P CA 1.711 64.799 63.100 -0.020 0.000 0.901 113 P CB 0.164 31.873 31.700 0.016 0.000 0.793 114 Q N -1.548 118.296 119.800 0.074 0.000 2.436 114 Q HA -0.032 4.309 4.340 0.001 0.000 0.209 114 Q C 1.927 177.686 176.000 -0.403 0.000 0.965 114 Q CA 1.214 56.845 55.803 -0.287 0.000 0.910 114 Q CB -1.207 27.208 28.738 -0.539 0.000 0.980 114 Q HN 0.334 nan 8.270 nan 0.000 0.491 115 T N 0.247 114.688 114.554 -0.187 0.000 2.777 115 T HA -0.074 4.276 4.350 0.001 0.000 0.266 115 T C 1.877 176.476 174.700 -0.168 0.000 1.040 115 T CA 0.819 62.825 62.100 -0.157 0.000 1.141 115 T CB 0.030 68.845 68.868 -0.089 0.000 0.868 115 T HN 0.252 nan 8.240 nan 0.000 0.444 116 R N 0.764 121.169 120.500 -0.159 0.000 2.070 116 R HA -0.083 4.257 4.340 0.001 0.000 0.232 116 R C 2.664 178.795 176.300 -0.283 0.000 1.138 116 R CA 1.273 57.244 56.100 -0.215 0.000 0.936 116 R CB -0.162 30.095 30.300 -0.071 0.000 0.839 116 R HN 0.301 nan 8.270 nan 0.000 0.429 117 E N -0.048 120.050 120.200 -0.170 0.000 2.097 117 E HA -0.214 4.137 4.350 0.001 0.000 0.196 117 E C 1.933 178.527 176.600 -0.009 0.000 1.000 117 E CA 1.519 57.863 56.400 -0.093 0.000 0.804 117 E CB -0.393 29.269 29.700 -0.063 0.000 0.740 117 E HN 0.618 nan 8.360 nan 0.000 0.454 118 H N -0.165 118.832 119.070 -0.121 0.000 2.389 118 H HA 0.015 4.571 4.556 0.000 0.000 0.299 118 H C 2.341 177.590 175.328 -0.131 0.000 1.081 118 H CA 0.645 56.631 56.048 -0.103 0.000 1.345 118 H CB 0.091 29.800 29.762 -0.088 0.000 1.393 118 H HN 0.090 nan 8.280 nan 0.000 0.520 119 I N 0.412 120.931 120.570 -0.086 0.000 2.252 119 I HA -0.241 3.929 4.170 0.001 0.000 0.245 119 I C 2.419 178.471 176.117 -0.108 0.000 1.102 119 I CA 0.549 61.751 61.300 -0.164 0.000 1.385 119 I CB -0.057 37.760 38.000 -0.306 0.000 1.064 119 I HN 0.193 nan 8.210 nan 0.000 0.414 120 L N 0.886 121.930 121.223 -0.298 0.000 1.994 120 L HA -0.215 4.126 4.340 0.001 0.000 0.208 120 L C 2.294 179.199 176.870 0.058 0.000 1.071 120 L CA 1.828 56.615 54.840 -0.088 0.000 0.745 120 L CB -0.791 41.237 42.059 -0.052 0.000 0.892 120 L HN 0.177 nan 8.230 nan 0.000 0.431 121 L N 0.017 121.256 121.223 0.028 0.000 2.079 121 L HA -0.020 4.320 4.340 0.001 0.000 0.210 121 L C 2.286 179.186 176.870 0.050 0.000 1.081 121 L CA 2.103 56.960 54.840 0.028 0.000 0.752 121 L CB -1.470 40.595 42.059 0.010 0.000 0.896 121 L HN 0.326 nan 8.230 nan 0.000 0.433 122 G N -0.787 108.059 108.800 0.077 0.000 2.446 122 G HA2 -0.362 3.598 3.960 0.001 0.000 0.217 122 G HA3 -0.362 3.598 3.960 0.001 0.000 0.217 122 G C 1.741 176.802 174.900 0.268 0.000 1.168 122 G CA 0.877 46.058 45.100 0.135 0.000 0.771 122 G HN 0.399 nan 8.290 nan 0.000 0.551 123 R N 0.620 121.327 120.500 0.344 0.000 2.081 123 R HA -0.019 4.321 4.340 0.001 0.000 0.235 123 R C 2.705 179.038 176.300 0.055 0.000 1.131 123 R CA 1.904 58.103 56.100 0.165 0.000 0.960 123 R CB -0.693 29.679 30.300 0.120 0.000 0.856 123 R HN 0.503 nan 8.270 nan 0.000 0.436 124 Q N -0.360 119.480 119.800 0.067 0.000 2.135 124 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 124 Q C 1.882 177.880 176.000 -0.002 0.000 0.981 124 Q CA 1.965 57.784 55.803 0.026 0.000 0.856 124 Q CB -0.111 28.638 28.738 0.018 0.000 0.902 124 Q HN 0.448 nan 8.270 nan 0.000 0.425 125 V N -3.634 116.283 119.914 0.006 0.000 3.541 125 V HA 0.337 4.457 4.120 0.001 0.000 0.267 125 V C 1.101 177.198 176.094 0.005 0.000 1.213 125 V CA 0.765 63.060 62.300 -0.009 0.000 1.149 125 V CB -0.264 31.552 31.823 -0.012 0.000 0.822 125 V HN 0.425 nan 8.190 nan 0.000 0.462 126 G N 0.276 109.089 108.800 0.021 0.000 2.142 126 G HA2 -0.195 3.765 3.960 0.001 0.000 0.225 126 G HA3 -0.195 3.765 3.960 0.001 0.000 0.225 126 G C -0.020 174.910 174.900 0.051 0.000 1.015 126 G CA -0.048 45.057 45.100 0.009 0.000 0.716 126 G HN 0.826 nan 8.290 nan 0.000 0.508 127 V N 1.897 121.886 119.914 0.124 0.000 2.475 127 V HA 0.067 4.187 4.120 0.001 0.000 0.292 127 V C 0.509 176.699 176.094 0.160 0.000 1.003 127 V CA 0.116 62.496 62.300 0.133 0.000 1.120 127 V CB 0.910 32.811 31.823 0.131 0.000 0.937 127 V HN 0.378 nan 8.190 nan 0.000 0.476 128 P HA -0.098 nan 4.420 nan 0.000 0.218 128 P C -0.197 176.826 177.300 -0.462 0.000 1.149 128 P CA 1.326 64.299 63.100 -0.211 0.000 0.817 128 P CB 0.240 31.815 31.700 -0.209 0.000 0.785 129 Y N -1.350 119.052 120.300 0.170 0.000 2.524 129 Y HA 0.558 5.108 4.550 0.000 0.000 0.347 129 Y C 0.262 176.240 175.900 0.130 0.000 1.005 129 Y CA -1.045 57.168 58.100 0.188 0.000 1.025 129 Y CB 2.012 40.536 38.460 0.107 0.000 1.275 129 Y HN -0.319 nan 8.280 nan 0.000 0.460 130 I N 4.081 124.817 120.570 0.277 0.000 2.533 130 I HA 0.473 4.643 4.170 0.001 0.000 0.290 130 I C -1.071 175.071 176.117 0.042 0.000 1.056 130 I CA -0.617 60.691 61.300 0.014 0.000 1.057 130 I CB 2.005 39.786 38.000 -0.364 0.000 1.240 130 I HN 0.462 nan 8.210 nan 0.000 0.423 131 I N 5.974 126.542 120.570 -0.003 0.000 2.530 131 I HA 0.471 4.641 4.170 0.001 0.000 0.297 131 I C -0.588 175.490 176.117 -0.066 0.000 1.011 131 I CA -1.002 60.235 61.300 -0.105 0.000 1.107 131 I CB 2.377 40.356 38.000 -0.035 0.000 1.285 131 I HN 0.139 nan 8.210 nan 0.000 0.436 132 V N 5.545 125.398 119.914 -0.102 0.000 2.483 132 V HA 0.328 4.448 4.120 0.001 0.000 0.295 132 V C -0.812 175.314 176.094 0.054 0.000 1.035 132 V CA -0.605 61.680 62.300 -0.025 0.000 0.896 132 V CB 1.752 33.534 31.823 -0.067 0.000 0.986 132 V HN 0.458 nan 8.190 nan 0.000 0.447 133 F N 5.520 125.453 119.950 -0.028 0.000 2.366 133 F HA 0.551 5.079 4.527 0.000 0.000 0.366 133 F C -0.362 175.437 175.800 -0.002 0.000 1.096 133 F CA -0.792 57.206 58.000 -0.003 0.000 1.060 133 F CB 1.258 40.265 39.000 0.012 0.000 1.282 133 F HN 0.399 nan 8.300 nan 0.000 0.450 134 L N 7.434 128.454 121.223 -0.338 0.000 2.433 134 L HA 0.211 4.551 4.340 0.001 0.000 0.284 134 L C 0.064 176.725 176.870 -0.348 0.000 1.120 134 L CA 0.488 55.187 54.840 -0.234 0.000 0.879 134 L CB -0.357 41.586 42.059 -0.194 0.000 1.232 134 L HN 0.669 nan 8.230 nan 0.000 0.454 135 N N 3.076 121.710 118.700 -0.111 0.000 2.434 135 N HA 0.165 4.906 4.740 0.001 0.000 0.266 135 N C -0.172 175.271 175.510 -0.112 0.000 1.223 135 N CA -0.496 52.545 53.050 -0.014 0.000 0.972 135 N CB 0.538 39.133 38.487 0.181 0.000 1.207 135 N HN 0.528 nan 8.380 nan 0.000 0.525 136 K N -0.143 120.180 120.400 -0.128 0.000 3.088 136 K HA -0.188 4.132 4.320 0.001 0.000 0.273 136 K C 0.513 176.986 176.600 -0.213 0.000 1.111 136 K CA 0.066 56.241 56.287 -0.187 0.000 0.803 136 K CB -2.305 30.106 32.500 -0.149 0.000 1.226 136 K HN 0.515 nan 8.250 nan 0.000 0.485 137 C N 1.535 120.683 119.300 -0.254 0.000 2.491 137 C HA -0.066 4.395 4.460 0.001 0.000 0.277 137 C C 2.228 177.128 174.990 -0.150 0.000 1.455 137 C CA 0.856 59.788 59.018 -0.144 0.000 1.758 137 C CB -0.833 26.903 27.740 -0.006 0.000 1.745 137 C HN 0.617 nan 8.230 nan 0.000 0.558 138 D N 0.116 120.266 120.400 -0.417 0.000 2.312 138 D HA -0.130 4.511 4.640 0.001 0.000 0.211 138 D C 1.633 177.872 176.300 -0.101 0.000 0.964 138 D CA 0.854 54.669 54.000 -0.308 0.000 0.877 138 D CB -0.229 40.250 40.800 -0.535 0.000 0.924 138 D HN 0.366 nan 8.370 nan 0.000 0.515 139 M N 0.500 120.032 119.600 -0.114 0.000 2.441 139 M HA 0.136 4.616 4.480 0.001 0.000 0.244 139 M C -0.388 175.891 176.300 -0.035 0.000 1.122 139 M CA 0.192 55.452 55.300 -0.066 0.000 1.041 139 M CB 0.914 33.465 32.600 -0.083 0.000 1.438 139 M HN -0.247 nan 8.290 nan 0.000 0.484 140 V N 0.095 119.996 119.914 -0.021 0.000 2.487 140 V HA 0.291 4.411 4.120 0.001 0.000 0.298 140 V C 0.043 176.156 176.094 0.031 0.000 1.028 140 V CA -0.660 61.638 62.300 -0.003 0.000 0.860 140 V CB 1.831 33.643 31.823 -0.019 0.000 0.991 140 V HN 0.023 nan 8.190 nan 0.000 0.427 141 D N 1.732 122.147 120.400 0.024 0.000 2.441 141 D HA 0.068 4.709 4.640 0.001 0.000 0.210 141 D C 0.200 176.511 176.300 0.019 0.000 1.102 141 D CA 0.084 54.103 54.000 0.033 0.000 0.840 141 D CB 0.564 41.381 40.800 0.029 0.000 0.990 141 D HN 0.639 nan 8.370 nan 0.000 0.505 142 D N 0.687 121.093 120.400 0.010 0.000 2.339 142 D HA 0.043 4.683 4.640 0.001 0.000 0.241 142 D C 1.079 177.381 176.300 0.002 0.000 1.183 142 D CA -0.049 53.953 54.000 0.004 0.000 0.859 142 D CB 1.238 42.037 40.800 -0.002 0.000 1.067 142 D HN -0.221 nan 8.370 nan 0.000 0.484 143 E N 2.362 122.564 120.200 0.002 0.000 2.204 143 E HA -0.153 4.198 4.350 0.001 0.000 0.195 143 E C 1.160 177.758 176.600 -0.004 0.000 0.990 143 E CA 1.145 57.545 56.400 -0.000 0.000 0.821 143 E CB 0.228 29.927 29.700 -0.002 0.000 0.750 143 E HN 0.619 nan 8.360 nan 0.000 0.477 144 E N -0.574 119.623 120.200 -0.005 0.000 2.107 144 E HA -0.148 4.202 4.350 0.001 0.000 0.191 144 E C 1.922 178.517 176.600 -0.008 0.000 0.982 144 E CA 0.660 57.056 56.400 -0.006 0.000 0.809 144 E CB -0.077 29.620 29.700 -0.005 0.000 0.756 144 E HN 0.175 nan 8.360 nan 0.000 0.459 145 L N 1.139 122.356 121.223 -0.009 0.000 2.017 145 L HA -0.173 4.167 4.340 0.001 0.000 0.208 145 L C 2.022 178.882 176.870 -0.017 0.000 1.073 145 L CA 1.543 56.375 54.840 -0.013 0.000 0.745 145 L CB -0.318 41.733 42.059 -0.014 0.000 0.894 145 L HN 0.108 nan 8.230 nan 0.000 0.432 146 L N -0.846 120.367 121.223 -0.016 0.000 2.017 146 L HA -0.216 4.125 4.340 0.001 0.000 0.208 146 L C 2.537 179.395 176.870 -0.021 0.000 1.073 146 L CA 1.581 56.408 54.840 -0.021 0.000 0.745 146 L CB -0.762 41.288 42.059 -0.015 0.000 0.894 146 L HN 0.342 nan 8.230 nan 0.000 0.432 147 E N 0.242 120.432 120.200 -0.016 0.000 2.085 147 E HA -0.273 4.077 4.350 0.001 0.000 0.194 147 E C 2.284 178.876 176.600 -0.014 0.000 0.994 147 E CA 1.260 57.651 56.400 -0.015 0.000 0.801 147 E CB -0.192 29.502 29.700 -0.010 0.000 0.743 147 E HN 0.426 nan 8.360 nan 0.000 0.453 148 L N 0.785 122.000 121.223 -0.013 0.000 2.017 148 L HA -0.195 4.145 4.340 0.001 0.000 0.208 148 L C 2.377 179.239 176.870 -0.013 0.000 1.073 148 L CA 1.037 55.871 54.840 -0.011 0.000 0.745 148 L CB -0.100 41.953 42.059 -0.010 0.000 0.894 148 L HN 0.007 nan 8.230 nan 0.000 0.432 149 V N 0.015 119.918 119.914 -0.018 0.000 2.343 149 V HA -0.283 3.837 4.120 0.001 0.000 0.247 149 V C 2.387 178.469 176.094 -0.019 0.000 1.051 149 V CA 2.073 64.361 62.300 -0.020 0.000 1.036 149 V CB -0.648 31.157 31.823 -0.030 0.000 0.654 149 V HN 0.497 nan 8.190 nan 0.000 0.451 150 E N -0.404 119.781 120.200 -0.025 0.000 2.058 150 E HA -0.289 4.062 4.350 0.001 0.000 0.194 150 E C 2.186 178.776 176.600 -0.017 0.000 0.997 150 E CA 1.719 58.102 56.400 -0.029 0.000 0.801 150 E CB -0.250 29.429 29.700 -0.035 0.000 0.746 150 E HN 0.541 nan 8.360 nan 0.000 0.450 151 M N 1.126 120.719 119.600 -0.012 0.000 2.082 151 M HA -0.249 4.232 4.480 0.001 0.000 0.258 151 M C 2.264 178.566 176.300 0.003 0.000 1.069 151 M CA 2.024 57.322 55.300 -0.004 0.000 1.102 151 M CB -0.164 32.434 32.600 -0.004 0.000 1.336 151 M HN 0.061 nan 8.290 nan 0.000 0.404 152 E N -1.153 119.049 120.200 0.003 0.000 2.347 152 E HA -0.096 4.254 4.350 0.001 0.000 0.196 152 E C 1.534 178.147 176.600 0.021 0.000 1.008 152 E CA 1.028 57.435 56.400 0.013 0.000 0.852 152 E CB -0.281 29.424 29.700 0.009 0.000 0.783 152 E HN 0.397 nan 8.360 nan 0.000 0.505 153 V N 1.309 121.230 119.914 0.012 0.000 2.488 153 V HA -0.124 3.996 4.120 0.001 0.000 0.246 153 V C 2.423 178.532 176.094 0.025 0.000 1.046 153 V CA 1.633 63.942 62.300 0.015 0.000 1.053 153 V CB -0.439 31.381 31.823 -0.005 0.000 0.679 153 V HN 0.246 nan 8.190 nan 0.000 0.458 154 R N 0.024 120.534 120.500 0.016 0.000 2.081 154 R HA -0.154 4.186 4.340 0.001 0.000 0.235 154 R C 2.259 178.590 176.300 0.052 0.000 1.131 154 R CA 1.642 57.758 56.100 0.027 0.000 0.960 154 R CB -0.238 30.069 30.300 0.011 0.000 0.856 154 R HN 0.625 nan 8.270 nan 0.000 0.436 155 E N 0.538 120.765 120.200 0.045 0.000 2.106 155 E HA -0.182 4.168 4.350 0.001 0.000 0.192 155 E C 1.925 178.576 176.600 0.085 0.000 0.984 155 E CA 0.710 57.140 56.400 0.051 0.000 0.806 155 E CB -0.088 29.632 29.700 0.033 0.000 0.750 155 E HN 0.086 nan 8.360 nan 0.000 0.458 156 L N 1.164 122.449 121.223 0.104 0.000 2.046 156 L HA -0.166 4.175 4.340 0.001 0.000 0.208 156 L C 2.063 179.101 176.870 0.280 0.000 1.077 156 L CA 1.519 56.468 54.840 0.181 0.000 0.747 156 L CB -0.357 41.783 42.059 0.134 0.000 0.896 156 L HN 0.120 nan 8.230 nan 0.000 0.432 157 L N -1.473 119.869 121.223 0.198 0.000 2.046 157 L HA -0.211 4.129 4.340 0.001 0.000 0.208 157 L C 2.472 179.523 176.870 0.301 0.000 1.077 157 L CA 1.434 56.428 54.840 0.255 0.000 0.747 157 L CB -0.575 41.574 42.059 0.150 0.000 0.896 157 L HN 0.221 nan 8.230 nan 0.000 0.432 158 S N -0.811 114.997 115.700 0.180 0.000 2.382 158 S HA -0.275 4.195 4.470 0.001 0.000 0.228 158 S C 1.867 176.509 174.600 0.070 0.000 1.027 158 S CA 1.325 59.596 58.200 0.118 0.000 0.991 158 S CB -0.207 63.033 63.200 0.067 0.000 0.823 158 S HN 0.426 nan 8.310 nan 0.000 0.469 159 Q N -0.276 119.556 119.800 0.055 0.000 2.291 159 Q HA -0.094 4.246 4.340 0.001 0.000 0.206 159 Q C 0.475 176.308 176.000 -0.278 0.000 0.976 159 Q CA 1.313 57.049 55.803 -0.113 0.000 0.875 159 Q CB -0.094 28.553 28.738 -0.152 0.000 0.927 159 Q HN 0.646 nan 8.270 nan 0.000 0.450 160 Y N -0.176 120.173 120.300 0.081 0.000 2.571 160 Y HA 0.174 4.724 4.550 0.000 0.000 0.275 160 Y C -0.250 175.628 175.900 -0.037 0.000 1.179 160 Y CA 0.105 58.252 58.100 0.080 0.000 1.242 160 Y CB 0.566 39.147 38.460 0.201 0.000 1.126 160 Y HN 0.168 nan 8.280 nan 0.000 0.524 161 D N -0.699 119.704 120.400 0.006 0.000 2.947 161 D HA -0.232 4.408 4.640 0.001 0.000 0.224 161 D C -0.955 175.198 176.300 -0.245 0.000 1.132 161 D CA 0.554 54.478 54.000 -0.126 0.000 0.801 161 D CB -1.496 39.187 40.800 -0.197 0.000 1.097 161 D HN 0.155 nan 8.370 nan 0.000 0.431 162 F N -0.670 119.319 119.950 0.065 0.000 2.523 162 F HA 0.506 5.033 4.527 0.001 0.000 0.329 162 F C -1.527 174.308 175.800 0.058 0.000 1.061 162 F CA -2.307 55.728 58.000 0.059 0.000 0.967 162 F CB 1.300 40.346 39.000 0.077 0.000 1.218 162 F HN -0.270 nan 8.300 nan 0.000 0.480 163 P HA 0.082 nan 4.420 nan 0.000 0.238 163 P C 0.978 178.373 177.300 0.158 0.000 1.729 163 P CA 0.339 63.552 63.100 0.189 0.000 1.055 163 P CB -0.220 31.615 31.700 0.225 0.000 1.980 164 G N 1.416 110.298 108.800 0.137 0.000 2.505 164 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 164 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 164 G C 1.125 176.054 174.900 0.048 0.000 1.145 164 G CA 0.738 45.892 45.100 0.089 0.000 0.761 164 G HN 0.280 nan 8.290 nan 0.000 0.571 165 D N 0.590 121.021 120.400 0.051 0.000 2.234 165 D HA -0.026 4.614 4.640 0.001 0.000 0.205 165 D C 1.270 177.587 176.300 0.029 0.000 0.962 165 D CA 0.697 54.716 54.000 0.032 0.000 0.855 165 D CB -0.037 40.784 40.800 0.035 0.000 0.951 165 D HN 0.270 nan 8.370 nan 0.000 0.500 166 D N 0.421 120.856 120.400 0.059 0.000 2.349 166 D HA 0.008 4.648 4.640 0.001 0.000 0.214 166 D C 0.122 176.419 176.300 -0.005 0.000 1.063 166 D CA 0.229 54.273 54.000 0.073 0.000 0.847 166 D CB 0.426 41.324 40.800 0.163 0.000 0.933 166 D HN -0.023 nan 8.370 nan 0.000 0.513 167 T N 4.193 118.710 114.554 -0.061 0.000 2.799 167 T HA 0.163 4.513 4.350 0.001 0.000 0.296 167 T C -2.230 172.234 174.700 -0.394 0.000 0.947 167 T CA -0.939 61.022 62.100 -0.232 0.000 1.141 167 T CB 1.363 70.158 68.868 -0.122 0.000 0.891 167 T HN 0.041 nan 8.240 nan 0.000 0.533 168 P HA 0.355 nan 4.420 nan 0.000 0.276 168 P C -0.774 176.168 177.300 -0.596 0.000 1.243 168 P CA -0.242 62.328 63.100 -0.883 0.000 0.768 168 P CB 0.623 31.260 31.700 -1.773 0.000 0.856 169 I N 3.358 123.697 120.570 -0.385 0.000 2.418 169 I HA 0.283 4.454 4.170 0.001 0.000 0.287 169 I C -0.090 175.944 176.117 -0.138 0.000 1.008 169 I CA -1.146 60.023 61.300 -0.217 0.000 1.104 169 I CB 2.286 40.199 38.000 -0.146 0.000 1.264 169 I HN 0.001 nan 8.210 nan 0.000 0.438 170 V N 6.737 126.582 119.914 -0.114 0.000 2.435 170 V HA 0.410 4.531 4.120 0.001 0.000 0.290 170 V C 0.197 176.104 176.094 -0.311 0.000 1.030 170 V CA -0.717 61.531 62.300 -0.087 0.000 0.881 170 V CB 1.670 33.537 31.823 0.075 0.000 0.983 170 V HN 0.647 nan 8.190 nan 0.000 0.445 171 R N 3.268 123.654 120.500 -0.191 0.000 2.196 171 R HA 0.645 4.985 4.340 0.001 0.000 0.340 171 R C 0.346 176.573 176.300 -0.122 0.000 1.043 171 R CA -0.053 55.935 56.100 -0.187 0.000 0.883 171 R CB 1.352 31.628 30.300 -0.040 0.000 1.078 171 R HN 0.937 nan 8.270 nan 0.000 0.462 172 G N -0.099 108.488 108.800 -0.355 0.000 2.870 172 G HA2 0.384 4.345 3.960 0.001 0.000 0.299 172 G HA3 0.384 4.345 3.960 0.001 0.000 0.299 172 G C -1.395 173.402 174.900 -0.172 0.000 1.324 172 G CA -0.389 44.705 45.100 -0.010 0.000 0.808 172 G HN 0.323 nan 8.290 nan 0.000 0.535 173 S N -1.106 114.528 115.700 -0.109 0.000 2.775 173 S HA 0.540 5.010 4.470 0.001 0.000 0.277 173 S C 0.986 175.552 174.600 -0.055 0.000 1.156 173 S CA 0.587 58.553 58.200 -0.390 0.000 1.081 173 S CB 0.903 63.333 63.200 -1.284 0.000 1.054 173 S HN 1.478 nan 8.310 nan 0.000 0.482 174 A N 4.463 127.326 122.820 0.072 0.000 1.902 174 A HA 0.005 4.325 4.320 0.001 0.000 0.217 174 A C 1.885 179.428 177.584 -0.068 0.000 1.181 174 A CA 1.536 53.566 52.037 -0.012 0.000 0.623 174 A CB -0.663 18.303 19.000 -0.057 0.000 0.818 174 A HN 0.831 nan 8.150 nan 0.000 0.443 175 L N -0.144 121.018 121.223 -0.101 0.000 2.027 175 L HA -0.121 4.219 4.340 0.001 0.000 0.206 175 L C 2.262 179.072 176.870 -0.101 0.000 1.074 175 L CA 2.081 56.861 54.840 -0.100 0.000 0.745 175 L CB -0.439 41.555 42.059 -0.107 0.000 0.898 175 L HN 0.252 nan 8.230 nan 0.000 0.433 176 K N -0.402 119.891 120.400 -0.178 0.000 2.097 176 K HA -0.087 4.233 4.320 0.001 0.000 0.206 176 K C 2.040 178.657 176.600 0.028 0.000 1.049 176 K CA 1.304 57.524 56.287 -0.112 0.000 0.933 176 K CB -0.470 31.835 32.500 -0.324 0.000 0.717 176 K HN 0.464 nan 8.250 nan 0.000 0.442 177 A N 1.927 124.777 122.820 0.049 0.000 1.902 177 A HA -0.130 4.190 4.320 0.001 0.000 0.217 177 A C 2.157 179.754 177.584 0.023 0.000 1.181 177 A CA 1.023 53.118 52.037 0.097 0.000 0.623 177 A CB -0.613 18.452 19.000 0.109 0.000 0.818 177 A HN 0.220 nan 8.150 nan 0.000 0.443 178 L N -0.536 120.676 121.223 -0.017 0.000 2.131 178 L HA -0.147 4.193 4.340 0.001 0.000 0.210 178 L C 1.948 178.806 176.870 -0.019 0.000 1.092 178 L CA 1.639 56.458 54.840 -0.035 0.000 0.759 178 L CB -0.318 41.710 42.059 -0.051 0.000 0.903 178 L HN 0.510 nan 8.230 nan 0.000 0.435 179 E N -0.871 119.324 120.200 -0.008 0.000 2.502 179 E HA 0.038 4.388 4.350 0.001 0.000 0.194 179 E C 1.108 177.717 176.600 0.015 0.000 1.062 179 E CA 0.469 56.870 56.400 0.000 0.000 0.867 179 E CB 0.209 29.908 29.700 -0.002 0.000 0.888 179 E HN 0.634 nan 8.360 nan 0.000 0.510 180 G N 2.036 110.850 108.800 0.023 0.000 2.159 180 G HA2 -0.228 3.732 3.960 0.001 0.000 0.227 180 G HA3 -0.228 3.732 3.960 0.001 0.000 0.227 180 G C -0.108 174.821 174.900 0.049 0.000 0.986 180 G CA -0.017 45.098 45.100 0.026 0.000 0.651 180 G HN 0.308 nan 8.290 nan 0.000 0.523 181 D N 1.091 121.549 120.400 0.096 0.000 2.342 181 D HA 0.540 5.180 4.640 0.001 0.000 0.260 181 D C 1.700 178.064 176.300 0.107 0.000 1.278 181 D CA 0.608 54.687 54.000 0.133 0.000 0.910 181 D CB 0.818 41.784 40.800 0.277 0.000 1.079 181 D HN 0.429 nan 8.370 nan 0.000 0.496 182 A N 4.785 127.627 122.820 0.037 0.000 1.927 182 A HA -0.240 4.081 4.320 0.001 0.000 0.220 182 A C 1.905 179.469 177.584 -0.034 0.000 1.185 182 A CA 1.483 53.519 52.037 -0.002 0.000 0.639 182 A CB -0.338 18.648 19.000 -0.024 0.000 0.820 182 A HN 0.737 nan 8.150 nan 0.000 0.451 183 E N -1.788 118.355 120.200 -0.094 0.000 2.153 183 E HA -0.222 4.129 4.350 0.001 0.000 0.194 183 E C 1.716 178.135 176.600 -0.303 0.000 0.988 183 E CA 1.276 57.528 56.400 -0.246 0.000 0.811 183 E CB -0.188 29.280 29.700 -0.387 0.000 0.746 183 E HN 0.920 nan 8.360 nan 0.000 0.466 184 W N 1.006 122.307 121.300 0.000 0.000 2.640 184 W HA 0.027 4.688 4.660 0.000 0.000 0.268 184 W C 1.971 178.504 176.519 0.025 0.000 1.263 184 W CA 0.013 57.368 57.345 0.017 0.000 1.344 184 W CB 0.280 29.754 29.460 0.023 0.000 1.093 184 W HN 0.025 nan 8.180 nan 0.000 0.603 185 E N 0.530 120.842 120.200 0.188 0.000 2.153 185 E HA -0.190 4.160 4.350 0.001 0.000 0.194 185 E C 2.295 178.932 176.600 0.062 0.000 0.988 185 E CA 1.150 57.608 56.400 0.096 0.000 0.811 185 E CB -0.339 29.379 29.700 0.030 0.000 0.746 185 E HN 0.242 nan 8.360 nan 0.000 0.466 186 A N 1.786 124.627 122.820 0.035 0.000 1.940 186 A HA -0.210 4.111 4.320 0.001 0.000 0.219 186 A C 1.951 179.568 177.584 0.055 0.000 1.176 186 A CA 1.241 53.282 52.037 0.008 0.000 0.631 186 A CB -0.171 18.806 19.000 -0.039 0.000 0.814 186 A HN -0.030 nan 8.150 nan 0.000 0.446 187 K N -0.159 120.313 120.400 0.121 0.000 2.148 187 K HA -0.037 4.284 4.320 0.001 0.000 0.204 187 K C 1.787 178.545 176.600 0.263 0.000 1.050 187 K CA 0.820 57.227 56.287 0.198 0.000 0.942 187 K CB -0.516 32.162 32.500 0.297 0.000 0.724 187 K HN 0.475 nan 8.250 nan 0.000 0.446 188 I N 1.175 121.875 120.570 0.216 0.000 2.226 188 I HA -0.214 3.956 4.170 0.001 0.000 0.245 188 I C 2.281 178.439 176.117 0.068 0.000 1.100 188 I CA 1.084 62.456 61.300 0.120 0.000 1.374 188 I CB -0.988 37.018 38.000 0.009 0.000 1.057 188 I HN 0.067 nan 8.210 nan 0.000 0.413 189 L N 0.192 121.447 121.223 0.053 0.000 2.141 189 L HA -0.186 4.154 4.340 0.001 0.000 0.209 189 L C 2.541 179.438 176.870 0.045 0.000 1.094 189 L CA 1.096 55.967 54.840 0.051 0.000 0.763 189 L CB -0.472 41.607 42.059 0.032 0.000 0.908 189 L HN 0.320 nan 8.230 nan 0.000 0.437 190 E N 0.556 120.787 120.200 0.050 0.000 2.047 190 E HA -0.263 4.087 4.350 0.001 0.000 0.191 190 E C 2.226 178.862 176.600 0.060 0.000 0.987 190 E CA 1.110 57.509 56.400 -0.003 0.000 0.799 190 E CB 0.006 29.741 29.700 0.059 0.000 0.752 190 E HN 0.289 nan 8.360 nan 0.000 0.449 191 L N 1.057 122.408 121.223 0.213 0.000 2.012 191 L HA -0.147 4.193 4.340 0.001 0.000 0.210 191 L C 2.287 179.253 176.870 0.160 0.000 1.073 191 L CA 2.373 57.388 54.840 0.291 0.000 0.748 191 L CB -0.766 41.458 42.059 0.274 0.000 0.891 191 L HN 0.154 nan 8.230 nan 0.000 0.431 192 A N -0.561 122.290 122.820 0.052 0.000 1.972 192 A HA -0.075 4.245 4.320 0.001 0.000 0.219 192 A C 2.336 179.938 177.584 0.030 0.000 1.169 192 A CA 1.501 53.536 52.037 -0.002 0.000 0.635 192 A CB -1.593 17.409 19.000 0.003 0.000 0.810 192 A HN 0.565 nan 8.150 nan 0.000 0.446 193 G N -1.352 107.443 108.800 -0.008 0.000 2.422 193 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 193 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 193 G C 1.272 176.134 174.900 -0.062 0.000 1.146 193 G CA 1.062 46.110 45.100 -0.087 0.000 0.769 193 G HN 0.416 nan 8.290 nan 0.000 0.547 194 F N 0.624 120.614 119.950 0.066 0.000 2.259 194 F HA 0.192 4.719 4.527 0.000 0.000 0.298 194 F C 2.567 178.440 175.800 0.122 0.000 1.088 194 F CA 0.272 58.322 58.000 0.084 0.000 1.358 194 F CB -0.314 38.709 39.000 0.039 0.000 1.040 194 F HN 0.026 nan 8.300 nan 0.000 0.505 195 L N -0.509 120.868 121.223 0.257 0.000 2.046 195 L HA -0.225 4.115 4.340 0.001 0.000 0.208 195 L C 2.051 179.088 176.870 0.278 0.000 1.077 195 L CA 1.282 56.242 54.840 0.200 0.000 0.747 195 L CB -0.609 41.412 42.059 -0.064 0.000 0.896 195 L HN 0.024 nan 8.230 nan 0.000 0.432 196 D N -0.624 119.921 120.400 0.242 0.000 2.144 196 D HA -0.124 4.516 4.640 0.001 0.000 0.200 196 D C 2.370 178.752 176.300 0.137 0.000 0.978 196 D CA 1.715 55.842 54.000 0.212 0.000 0.833 196 D CB 0.071 40.954 40.800 0.139 0.000 0.961 196 D HN 0.361 nan 8.370 nan 0.000 0.470 197 S N -1.134 114.656 115.700 0.150 0.000 2.460 197 S HA -0.060 4.410 4.470 0.001 0.000 0.226 197 S C 2.136 176.833 174.600 0.162 0.000 1.057 197 S CA -0.120 58.162 58.200 0.137 0.000 0.948 197 S CB -0.687 62.594 63.200 0.135 0.000 0.822 197 S HN 0.291 nan 8.310 nan 0.000 0.512 198 Y N 1.990 122.351 120.300 0.102 0.000 2.263 198 Y HA 0.366 4.917 4.550 0.001 0.000 0.292 198 Y C 0.518 176.267 175.900 -0.251 0.000 1.130 198 Y CA 0.543 58.645 58.100 0.004 0.000 1.179 198 Y CB 0.082 38.591 38.460 0.082 0.000 0.998 198 Y HN 0.178 nan 8.280 nan 0.000 0.532 199 I N 4.403 124.863 120.570 -0.183 0.000 2.301 199 I HA 0.180 4.351 4.170 0.001 0.000 0.292 199 I C -2.120 173.830 176.117 -0.278 0.000 1.046 199 I CA -2.167 58.892 61.300 -0.403 0.000 1.282 199 I CB 0.756 38.727 38.000 -0.049 0.000 1.409 199 I HN 0.024 nan 8.210 nan 0.000 0.484 200 P HA 0.006 nan 4.420 nan 0.000 0.272 200 P C -0.335 176.930 177.300 -0.059 0.000 1.223 200 P CA -0.304 62.701 63.100 -0.159 0.000 0.784 200 P CB 0.710 32.334 31.700 -0.127 0.000 0.923 201 E N 2.823 123.007 120.200 -0.027 0.000 2.498 201 E HA 0.063 4.413 4.350 0.001 0.000 0.252 201 E C -1.767 174.839 176.600 0.011 0.000 1.025 201 E CA -1.375 55.020 56.400 -0.008 0.000 0.938 201 E CB -0.262 29.435 29.700 -0.005 0.000 0.947 201 E HN 0.284 nan 8.360 nan 0.000 0.478 202 P HA 0.032 nan 4.420 nan 0.000 0.271 202 P C -1.030 176.290 177.300 0.033 0.000 1.216 202 P CA 0.103 63.227 63.100 0.041 0.000 0.776 202 P CB 0.611 32.341 31.700 0.049 0.000 0.881 203 E N 2.469 122.691 120.200 0.036 0.000 2.313 203 E HA 0.243 4.593 4.350 0.001 0.000 0.276 203 E C -0.107 176.511 176.600 0.029 0.000 1.031 203 E CA -0.508 55.909 56.400 0.029 0.000 0.857 203 E CB 0.652 30.369 29.700 0.027 0.000 1.040 203 E HN 0.183 nan 8.360 nan 0.000 0.408 204 R N 1.139 121.654 120.500 0.025 0.000 2.494 204 R HA 0.335 4.676 4.340 0.001 0.000 0.305 204 R C -0.693 175.622 176.300 0.024 0.000 0.959 204 R CA -0.874 55.241 56.100 0.026 0.000 0.864 204 R CB 1.635 31.948 30.300 0.023 0.000 1.159 204 R HN 0.527 nan 8.270 nan 0.000 0.446 205 A N 4.400 127.235 122.820 0.026 0.000 3.051 205 A HA 0.117 4.437 4.320 0.001 0.000 0.257 205 A C 1.353 178.956 177.584 0.031 0.000 1.785 205 A CA -0.077 51.975 52.037 0.026 0.000 1.420 205 A CB -0.930 18.084 19.000 0.023 0.000 1.063 205 A HN 0.823 nan 8.150 nan 0.000 0.630 206 I N -0.497 120.090 120.570 0.028 0.000 2.546 206 I HA -0.117 4.053 4.170 0.001 0.000 0.255 206 I C 0.651 176.787 176.117 0.033 0.000 1.163 206 I CA 0.848 62.167 61.300 0.032 0.000 1.457 206 I CB 0.125 38.137 38.000 0.020 0.000 1.092 206 I HN 0.378 nan 8.210 nan 0.000 0.434 207 D N 1.742 122.158 120.400 0.026 0.000 2.413 207 D HA 0.111 4.751 4.640 0.001 0.000 0.237 207 D C 0.250 176.567 176.300 0.028 0.000 1.171 207 D CA 0.437 54.452 54.000 0.024 0.000 0.839 207 D CB 0.165 40.976 40.800 0.018 0.000 0.950 207 D HN 0.330 nan 8.370 nan 0.000 0.499 208 K N 0.843 121.265 120.400 0.036 0.000 2.352 208 K HA 0.419 4.740 4.320 0.001 0.000 0.240 208 K C -2.532 174.100 176.600 0.053 0.000 1.017 208 K CA -1.828 54.480 56.287 0.035 0.000 0.851 208 K CB 1.886 34.402 32.500 0.026 0.000 1.261 208 K HN -0.141 nan 8.250 nan 0.000 0.451 209 P HA -0.034 nan 4.420 nan 0.000 0.271 209 P C -0.490 176.864 177.300 0.091 0.000 1.216 209 P CA -0.146 62.995 63.100 0.069 0.000 0.771 209 P CB 0.241 31.965 31.700 0.040 0.000 0.864 210 F N 4.757 124.703 119.950 -0.007 0.000 2.629 210 F HA 0.179 4.706 4.527 0.000 0.000 0.377 210 F C -0.306 175.489 175.800 -0.007 0.000 1.101 210 F CA 0.305 58.300 58.000 -0.009 0.000 1.301 210 F CB -0.039 38.953 39.000 -0.013 0.000 1.062 210 F HN 0.270 nan 8.300 nan 0.000 0.583 211 L N 8.035 128.676 121.223 -0.971 0.000 2.549 211 L HA 0.599 4.939 4.340 0.001 0.000 0.259 211 L C -2.203 174.181 176.870 -0.809 0.000 0.934 211 L CA -0.829 53.498 54.840 -0.855 0.000 0.865 211 L CB 1.763 43.617 42.059 -0.342 0.000 1.352 211 L HN 0.803 nan 8.230 nan 0.000 0.410 212 L N 6.919 127.750 121.223 -0.653 0.000 2.528 212 L HA 0.685 5.026 4.340 0.001 0.000 0.267 212 L C -2.688 174.095 176.870 -0.145 0.000 0.961 212 L CA -1.123 53.546 54.840 -0.285 0.000 0.866 212 L CB 2.728 44.717 42.059 -0.117 0.000 1.248 212 L HN 0.362 nan 8.230 nan 0.000 0.404 213 P HA 0.244 nan 4.420 nan 0.000 0.282 213 P C -0.520 176.773 177.300 -0.011 0.000 1.262 213 P CA -0.042 63.039 63.100 -0.032 0.000 0.773 213 P CB 1.163 32.865 31.700 0.003 0.000 0.879 214 I N 3.501 124.062 120.570 -0.015 0.000 2.471 214 I HA 0.055 4.226 4.170 0.001 0.000 0.286 214 I C 1.482 177.597 176.117 -0.004 0.000 1.079 214 I CA 0.225 61.516 61.300 -0.014 0.000 1.398 214 I CB 0.534 38.518 38.000 -0.028 0.000 1.403 214 I HN 0.396 nan 8.210 nan 0.000 0.530 215 E N 3.562 123.759 120.200 -0.006 0.000 2.175 215 E HA 0.113 4.463 4.350 0.001 0.000 0.193 215 E C -0.354 176.239 176.600 -0.013 0.000 0.962 215 E CA -0.174 56.225 56.400 -0.002 0.000 0.981 215 E CB 0.327 30.024 29.700 -0.005 0.000 1.093 215 E HN 0.554 nan 8.360 nan 0.000 0.483 216 D N 0.874 121.258 120.400 -0.026 0.000 2.193 216 D HA 0.333 4.974 4.640 0.001 0.000 0.249 216 D C -0.920 175.349 176.300 -0.052 0.000 1.034 216 D CA -0.246 53.748 54.000 -0.011 0.000 0.902 216 D CB 2.500 43.314 40.800 0.024 0.000 1.182 216 D HN -0.158 nan 8.370 nan 0.000 0.436 217 V N 3.591 123.486 119.914 -0.032 0.000 2.439 217 V HA 0.240 4.361 4.120 0.001 0.000 0.277 217 V C -0.510 175.577 176.094 -0.011 0.000 1.008 217 V CA -0.798 61.443 62.300 -0.099 0.000 0.846 217 V CB 0.076 31.860 31.823 -0.064 0.000 1.031 217 V HN 0.366 nan 8.190 nan 0.000 0.441 218 F N 1.840 121.791 119.950 0.002 0.000 2.461 218 F HA 0.912 5.440 4.527 0.001 0.000 0.337 218 F C 0.325 176.128 175.800 0.005 0.000 1.079 218 F CA -1.356 56.647 58.000 0.004 0.000 1.032 218 F CB 1.341 40.345 39.000 0.007 0.000 1.327 218 F HN 0.278 nan 8.300 nan 0.000 0.491 219 S N 0.016 115.948 115.700 0.387 0.000 2.536 219 S HA 0.754 5.224 4.470 0.001 0.000 0.298 219 S C -1.109 173.643 174.600 0.253 0.000 1.083 219 S CA -0.748 57.588 58.200 0.226 0.000 0.995 219 S CB 0.761 64.031 63.200 0.116 0.000 1.058 219 S HN 0.586 nan 8.310 nan 0.000 0.488 220 I N 3.322 123.994 120.570 0.170 0.000 2.448 220 I HA 0.237 4.407 4.170 0.001 0.000 0.281 220 I C -0.042 176.118 176.117 0.072 0.000 1.027 220 I CA -0.520 60.859 61.300 0.132 0.000 1.111 220 I CB 1.911 40.001 38.000 0.149 0.000 1.236 220 I HN 0.503 nan 8.210 nan 0.000 0.452 221 S N 4.300 120.032 115.700 0.053 0.000 2.563 221 S HA 0.197 4.668 4.470 0.001 0.000 0.294 221 S C 1.252 175.869 174.600 0.028 0.000 1.279 221 S CA 0.880 59.101 58.200 0.034 0.000 1.069 221 S CB 0.792 64.006 63.200 0.025 0.000 0.828 221 S HN 1.109 nan 8.310 nan 0.000 0.497 222 G N 3.462 112.274 108.800 0.021 0.000 2.458 222 G HA2 -0.345 3.615 3.960 0.001 0.000 0.237 222 G HA3 -0.345 3.615 3.960 0.001 0.000 0.237 222 G C 1.113 176.023 174.900 0.017 0.000 1.113 222 G CA 0.772 45.882 45.100 0.016 0.000 0.655 222 G HN 0.584 nan 8.290 nan 0.000 0.513 223 R N 0.345 120.859 120.500 0.024 0.000 2.062 223 R HA 0.539 4.879 4.340 0.001 0.000 0.218 223 R C 1.695 178.007 176.300 0.021 0.000 1.161 223 R CA 2.450 58.564 56.100 0.023 0.000 0.994 223 R CB -0.152 30.168 30.300 0.033 0.000 0.888 223 R HN 1.546 nan 8.270 nan 0.000 0.442 224 G N -1.843 106.976 108.800 0.031 0.000 2.334 224 G HA2 -0.022 3.938 3.960 0.001 0.000 0.249 224 G HA3 -0.022 3.938 3.960 0.001 0.000 0.249 224 G C -1.255 173.660 174.900 0.026 0.000 1.327 224 G CA -0.495 44.618 45.100 0.021 0.000 0.979 224 G HN 0.082 nan 8.290 nan 0.000 0.471 225 T N 0.144 114.694 114.554 -0.007 0.000 2.867 225 T HA 0.640 4.991 4.350 0.001 0.000 0.282 225 T C -0.434 174.190 174.700 -0.127 0.000 1.000 225 T CA -0.366 61.707 62.100 -0.044 0.000 1.042 225 T CB 1.920 70.758 68.868 -0.050 0.000 0.973 225 T HN 0.831 nan 8.240 nan 0.000 0.465 226 V N 3.500 123.229 119.914 -0.308 0.000 2.487 226 V HA 0.544 4.664 4.120 0.001 0.000 0.298 226 V C -0.010 175.716 176.094 -0.613 0.000 1.028 226 V CA -0.874 61.128 62.300 -0.496 0.000 0.860 226 V CB 1.598 32.967 31.823 -0.756 0.000 0.991 226 V HN 0.829 nan 8.190 nan 0.000 0.427 227 V N 2.188 121.903 119.914 -0.332 0.000 2.547 227 V HA 0.953 5.073 4.120 0.001 0.000 0.299 227 V C 0.124 176.113 176.094 -0.174 0.000 1.040 227 V CA -0.234 61.925 62.300 -0.235 0.000 0.913 227 V CB 1.569 33.323 31.823 -0.116 0.000 0.992 227 V HN 0.940 nan 8.190 nan 0.000 0.449 228 T N 0.593 115.074 114.554 -0.123 0.000 2.940 228 T HA 1.010 5.360 4.350 0.001 0.000 0.288 228 T C 0.147 174.845 174.700 -0.005 0.000 1.045 228 T CA -0.191 61.885 62.100 -0.040 0.000 1.018 228 T CB 1.564 70.430 68.868 -0.003 0.000 1.151 228 T HN 2.265 nan 8.240 nan 0.000 0.529 229 G N 0.086 108.905 108.800 0.031 0.000 2.341 229 G HA2 0.392 4.352 3.960 0.001 0.000 0.293 229 G HA3 0.392 4.352 3.960 0.001 0.000 0.293 229 G C -1.760 173.183 174.900 0.072 0.000 1.298 229 G CA -1.179 43.948 45.100 0.045 0.000 0.868 229 G HN 0.809 nan 8.290 nan 0.000 0.540 230 R N -0.275 120.269 120.500 0.073 0.000 2.407 230 R HA 0.592 4.933 4.340 0.001 0.000 0.303 230 R C -0.187 176.149 176.300 0.061 0.000 0.981 230 R CA -0.589 55.559 56.100 0.079 0.000 0.905 230 R CB 1.498 31.850 30.300 0.086 0.000 1.099 230 R HN 0.364 nan 8.270 nan 0.000 0.459 231 V N 4.880 124.838 119.914 0.074 0.000 2.421 231 V HA -0.040 4.080 4.120 0.001 0.000 0.271 231 V C 1.549 177.668 176.094 0.042 0.000 1.031 231 V CA 0.405 62.761 62.300 0.094 0.000 1.032 231 V CB 0.874 32.804 31.823 0.179 0.000 1.009 231 V HN 0.945 nan 8.190 nan 0.000 0.477 232 E N 5.185 125.378 120.200 -0.011 0.000 2.077 232 E HA -0.114 4.237 4.350 0.001 0.000 0.193 232 E C 0.840 177.443 176.600 0.004 0.000 0.989 232 E CA 0.997 57.392 56.400 -0.009 0.000 0.800 232 E CB 0.356 30.033 29.700 -0.038 0.000 0.746 232 E HN 0.833 nan 8.360 nan 0.000 0.452 233 R N -2.606 117.893 120.500 -0.002 0.000 2.712 233 R HA 0.541 4.882 4.340 0.001 0.000 0.272 233 R C 0.026 176.389 176.300 0.104 0.000 1.032 233 R CA -0.623 55.498 56.100 0.034 0.000 0.874 233 R CB 0.775 31.081 30.300 0.010 0.000 1.256 233 R HN 0.123 nan 8.270 nan 0.000 0.468 234 G N 0.731 109.600 108.800 0.115 0.000 2.593 234 G HA2 -0.125 3.836 3.960 0.001 0.000 0.237 234 G HA3 -0.125 3.836 3.960 0.001 0.000 0.237 234 G C -0.809 174.203 174.900 0.187 0.000 1.312 234 G CA -0.111 45.090 45.100 0.168 0.000 0.896 234 G HN 0.713 nan 8.290 nan 0.000 0.574 235 I N -0.439 120.222 120.570 0.152 0.000 2.692 235 I HA 0.510 4.680 4.170 0.001 0.000 0.293 235 I C -0.918 175.013 176.117 -0.311 0.000 1.200 235 I CA -0.763 60.518 61.300 -0.032 0.000 1.036 235 I CB 2.039 40.011 38.000 -0.046 0.000 1.258 235 I HN 0.640 nan 8.210 nan 0.000 0.421 236 I N 6.579 126.779 120.570 -0.616 0.000 2.362 236 I HA 0.412 4.582 4.170 0.001 0.000 0.289 236 I C -0.801 175.069 176.117 -0.412 0.000 0.994 236 I CA -0.145 60.630 61.300 -0.875 0.000 1.158 236 I CB 0.754 37.813 38.000 -1.568 0.000 1.315 236 I HN 0.421 nan 8.210 nan 0.000 0.451 237 K N 5.879 126.112 120.400 -0.279 0.000 2.203 237 K HA 0.559 4.880 4.320 0.001 0.000 0.251 237 K C -0.892 175.625 176.600 -0.138 0.000 0.944 237 K CA -1.081 55.105 56.287 -0.169 0.000 0.829 237 K CB 2.132 34.562 32.500 -0.117 0.000 1.125 237 K HN 0.348 nan 8.250 nan 0.000 0.430 238 V N 2.112 121.965 119.914 -0.102 0.000 2.617 238 V HA 0.021 4.141 4.120 0.001 0.000 0.304 238 V C 1.398 177.454 176.094 -0.063 0.000 1.040 238 V CA 1.904 64.158 62.300 -0.076 0.000 1.149 238 V CB 0.164 31.953 31.823 -0.055 0.000 0.914 238 V HN 1.198 nan 8.190 nan 0.000 0.487 239 G N 3.623 112.390 108.800 -0.055 0.000 2.254 239 G HA2 -0.184 3.776 3.960 0.001 0.000 0.225 239 G HA3 -0.184 3.776 3.960 0.001 0.000 0.225 239 G C 0.108 174.982 174.900 -0.044 0.000 1.003 239 G CA 0.067 45.142 45.100 -0.043 0.000 0.622 239 G HN 0.646 nan 8.290 nan 0.000 0.507 240 E N 1.699 121.863 120.200 -0.061 0.000 2.366 240 E HA 0.439 4.789 4.350 0.001 0.000 0.266 240 E C 0.583 177.159 176.600 -0.040 0.000 1.051 240 E CA 0.125 56.492 56.400 -0.055 0.000 0.884 240 E CB 0.540 30.190 29.700 -0.084 0.000 1.006 240 E HN 0.711 nan 8.360 nan 0.000 0.417 241 E N 0.691 120.880 120.200 -0.018 0.000 2.283 241 E HA 0.474 4.825 4.350 0.001 0.000 0.267 241 E C -0.472 176.142 176.600 0.023 0.000 1.045 241 E CA -0.877 55.522 56.400 -0.002 0.000 0.884 241 E CB 1.412 31.112 29.700 -0.000 0.000 1.106 241 E HN 0.235 nan 8.360 nan 0.000 0.408 242 V N -1.761 118.175 119.914 0.037 0.000 3.181 242 V HA 0.581 4.701 4.120 0.001 0.000 0.308 242 V C -0.985 175.135 176.094 0.044 0.000 1.214 242 V CA -1.104 61.241 62.300 0.076 0.000 1.053 242 V CB 1.803 33.708 31.823 0.138 0.000 1.069 242 V HN 0.849 nan 8.190 nan 0.000 0.441 243 E N 0.715 120.940 120.200 0.041 0.000 2.227 243 E HA 0.658 5.008 4.350 0.001 0.000 0.268 243 E C -1.714 174.884 176.600 -0.004 0.000 0.907 243 E CA -0.850 55.554 56.400 0.007 0.000 0.786 243 E CB 2.635 32.331 29.700 -0.007 0.000 1.191 243 E HN 0.623 nan 8.360 nan 0.000 0.411 244 I N 2.375 122.933 120.570 -0.019 0.000 2.337 244 I HA 0.159 4.330 4.170 0.001 0.000 0.285 244 I C -0.687 175.402 176.117 -0.047 0.000 1.041 244 I CA -0.416 60.865 61.300 -0.031 0.000 1.199 244 I CB 1.149 39.130 38.000 -0.031 0.000 1.370 244 I HN 0.155 nan 8.210 nan 0.000 0.470 245 V N 5.262 125.142 119.914 -0.058 0.000 2.483 245 V HA 0.970 5.090 4.120 0.001 0.000 0.295 245 V C 0.464 176.512 176.094 -0.077 0.000 1.035 245 V CA -0.527 61.730 62.300 -0.072 0.000 0.896 245 V CB 1.155 32.931 31.823 -0.079 0.000 0.986 245 V HN 0.997 nan 8.190 nan 0.000 0.447 246 G N 3.086 111.835 108.800 -0.085 0.000 2.640 246 G HA2 0.125 4.085 3.960 0.001 0.000 0.686 246 G HA3 0.125 4.085 3.960 0.001 0.000 0.686 246 G C -0.197 174.647 174.900 -0.094 0.000 1.229 246 G CA -0.302 44.750 45.100 -0.080 0.000 0.796 246 G HN 1.143 nan 8.290 nan 0.000 0.654 247 I N -1.556 118.955 120.570 -0.098 0.000 4.701 247 I HA -0.353 3.818 4.170 0.001 0.000 0.046 247 I C 1.628 177.622 176.117 -0.205 0.000 0.626 247 I CA 2.381 63.519 61.300 -0.269 0.000 0.723 247 I CB -1.285 36.485 38.000 -0.382 0.000 0.675 247 I HN 0.735 nan 8.210 nan 0.000 0.157 248 K N 1.258 121.566 120.400 -0.153 0.000 2.399 248 K HA 0.403 4.724 4.320 0.001 0.000 0.247 248 K C 0.068 176.618 176.600 -0.083 0.000 1.036 248 K CA -0.595 55.626 56.287 -0.110 0.000 0.977 248 K CB 0.497 32.941 32.500 -0.093 0.000 1.272 248 K HN 0.194 nan 8.250 nan 0.000 0.501 249 E N 0.875 121.036 120.200 -0.066 0.000 2.360 249 E HA 0.009 4.359 4.350 0.001 0.000 0.269 249 E C -0.866 175.701 176.600 -0.056 0.000 1.022 249 E CA -0.239 56.126 56.400 -0.058 0.000 0.887 249 E CB 0.704 30.376 29.700 -0.046 0.000 0.990 249 E HN 0.307 nan 8.360 nan 0.000 0.426 250 T N 4.572 119.091 114.554 -0.058 0.000 2.866 250 T HA -0.039 4.311 4.350 0.001 0.000 0.293 250 T C -0.155 174.521 174.700 -0.041 0.000 1.005 250 T CA 0.482 62.551 62.100 -0.053 0.000 1.162 250 T CB 0.351 69.186 68.868 -0.056 0.000 0.968 250 T HN 0.432 nan 8.240 nan 0.000 0.530 251 Q N 1.895 121.673 119.800 -0.036 0.000 2.378 251 Q HA 0.636 4.976 4.340 0.001 0.000 0.276 251 Q C -0.395 175.593 176.000 -0.021 0.000 1.083 251 Q CA -1.033 54.753 55.803 -0.028 0.000 0.856 251 Q CB 2.266 30.987 28.738 -0.028 0.000 1.383 251 Q HN 0.451 nan 8.270 nan 0.000 0.458 252 K N 0.057 120.447 120.400 -0.016 0.000 2.375 252 K HA 0.662 4.982 4.320 0.001 0.000 0.249 252 K C -1.357 175.238 176.600 -0.007 0.000 0.942 252 K CA -0.267 56.014 56.287 -0.009 0.000 0.806 252 K CB 2.140 34.635 32.500 -0.009 0.000 1.227 252 K HN 0.541 nan 8.250 nan 0.000 0.430 253 S N 0.432 116.131 115.700 -0.002 0.000 2.727 253 S HA 0.567 5.037 4.470 0.001 0.000 0.278 253 S C -1.692 172.906 174.600 -0.003 0.000 1.186 253 S CA -0.554 57.643 58.200 -0.004 0.000 0.836 253 S CB 1.855 65.052 63.200 -0.006 0.000 1.186 253 S HN 0.515 nan 8.310 nan 0.000 0.499 254 T N 1.236 115.785 114.554 -0.008 0.000 2.886 254 T HA 0.413 4.764 4.350 0.001 0.000 0.292 254 T C -0.603 174.084 174.700 -0.021 0.000 1.012 254 T CA -0.358 61.734 62.100 -0.014 0.000 0.982 254 T CB 1.011 69.870 68.868 -0.016 0.000 1.018 254 T HN 0.795 nan 8.240 nan 0.000 0.451 255 C N 3.430 122.709 119.300 -0.034 0.000 2.555 255 C HA 0.349 4.810 4.460 0.001 0.000 0.385 255 C C 1.683 176.647 174.990 -0.044 0.000 1.296 255 C CA 0.067 59.057 59.018 -0.048 0.000 1.757 255 C CB -1.379 26.309 27.740 -0.087 0.000 2.445 255 C HN 0.993 nan 8.230 nan 0.000 0.571 256 T N 4.037 118.571 114.554 -0.033 0.000 3.060 256 T HA 0.388 4.739 4.350 0.001 0.000 0.249 256 T C 0.634 175.319 174.700 -0.025 0.000 1.079 256 T CA 0.830 62.915 62.100 -0.026 0.000 1.013 256 T CB 0.081 68.940 68.868 -0.016 0.000 0.975 256 T HN 1.131 nan 8.240 nan 0.000 0.518 257 G N 0.025 108.806 108.800 -0.032 0.000 2.387 257 G HA2 0.479 4.440 3.960 0.001 0.000 0.294 257 G HA3 0.479 4.440 3.960 0.001 0.000 0.294 257 G C -2.208 172.674 174.900 -0.030 0.000 1.509 257 G CA -0.588 44.497 45.100 -0.026 0.000 0.806 257 G HN 0.054 nan 8.290 nan 0.000 0.546 258 V N 0.727 120.626 119.914 -0.026 0.000 2.686 258 V HA 0.746 4.867 4.120 0.001 0.000 0.306 258 V C -0.265 175.831 176.094 0.003 0.000 1.065 258 V CA -0.692 61.595 62.300 -0.022 0.000 0.894 258 V CB 1.657 33.450 31.823 -0.051 0.000 1.004 258 V HN 1.140 nan 8.190 nan 0.000 0.424 259 E N 4.475 124.693 120.200 0.031 0.000 2.410 259 E HA 0.896 5.246 4.350 0.001 0.000 0.269 259 E C -1.035 175.615 176.600 0.083 0.000 0.937 259 E CA -1.056 55.377 56.400 0.056 0.000 0.793 259 E CB 3.127 32.880 29.700 0.088 0.000 1.314 259 E HN 0.519 nan 8.360 nan 0.000 0.447 260 M N 0.700 120.359 119.600 0.099 0.000 2.683 260 M HA 0.383 4.863 4.480 0.001 0.000 0.274 260 M C -1.544 174.875 176.300 0.198 0.000 1.272 260 M CA -1.077 54.318 55.300 0.158 0.000 0.833 260 M CB 2.210 34.882 32.600 0.120 0.000 1.708 260 M HN 0.678 nan 8.290 nan 0.000 0.463 261 F N 3.780 123.807 119.950 0.128 0.000 2.539 261 F HA 0.102 4.629 4.527 0.000 0.000 0.393 261 F C 0.357 176.210 175.800 0.088 0.000 1.032 261 F CA 0.721 58.791 58.000 0.117 0.000 1.120 261 F CB -0.035 39.053 39.000 0.147 0.000 1.014 261 F HN 0.574 nan 8.300 nan 0.000 0.546 262 R N 2.492 122.710 120.500 -0.470 0.000 3.422 262 R HA -0.242 4.099 4.340 0.001 0.000 0.267 262 R C -0.686 175.482 176.300 -0.220 0.000 1.074 262 R CA 1.135 56.952 56.100 -0.472 0.000 0.718 262 R CB -2.175 27.628 30.300 -0.827 0.000 1.157 262 R HN 0.922 nan 8.270 nan 0.000 0.440 263 K N -1.958 118.381 120.400 -0.101 0.000 2.639 263 K HA 0.562 4.883 4.320 0.001 0.000 0.279 263 K C -1.354 175.235 176.600 -0.018 0.000 0.976 263 K CA -1.130 55.124 56.287 -0.055 0.000 0.861 263 K CB 1.095 33.565 32.500 -0.050 0.000 1.436 263 K HN -0.095 nan 8.250 nan 0.000 0.400 264 L N 2.010 123.222 121.223 -0.019 0.000 2.346 264 L HA 0.631 4.971 4.340 0.001 0.000 0.274 264 L C -0.710 176.150 176.870 -0.017 0.000 1.007 264 L CA -0.428 54.407 54.840 -0.010 0.000 0.818 264 L CB 1.547 43.600 42.059 -0.009 0.000 1.284 264 L HN 0.655 nan 8.230 nan 0.000 0.424 265 L N 0.872 122.084 121.223 -0.018 0.000 2.257 265 L HA 0.577 4.918 4.340 0.001 0.000 0.257 265 L C 0.054 176.903 176.870 -0.035 0.000 1.033 265 L CA -0.667 54.156 54.840 -0.029 0.000 0.835 265 L CB 1.909 43.947 42.059 -0.035 0.000 1.398 265 L HN 0.521 nan 8.230 nan 0.000 0.429 266 D N -0.499 119.875 120.400 -0.043 0.000 2.417 266 D HA 0.161 4.801 4.640 0.001 0.000 0.207 266 D C -0.267 175.990 176.300 -0.070 0.000 1.075 266 D CA 0.499 54.469 54.000 -0.050 0.000 0.851 266 D CB 1.295 42.069 40.800 -0.043 0.000 0.976 266 D HN 0.508 nan 8.370 nan 0.000 0.505 267 E N -0.509 119.646 120.200 -0.076 0.000 2.413 267 E HA 0.591 4.942 4.350 0.001 0.000 0.277 267 E C -0.643 175.895 176.600 -0.103 0.000 0.958 267 E CA -0.943 55.396 56.400 -0.102 0.000 0.779 267 E CB 2.506 32.152 29.700 -0.090 0.000 1.278 267 E HN -0.051 nan 8.360 nan 0.000 0.456 268 G N 1.511 110.229 108.800 -0.136 0.000 2.605 268 G HA2 0.498 4.458 3.960 0.001 0.000 0.304 268 G HA3 0.498 4.458 3.960 0.001 0.000 0.304 268 G C -0.660 174.197 174.900 -0.072 0.000 1.333 268 G CA -0.518 44.522 45.100 -0.100 0.000 0.973 268 G HN 0.194 nan 8.290 nan 0.000 0.507 269 R N 1.534 121.996 120.500 -0.062 0.000 2.598 269 R HA 0.652 4.992 4.340 0.001 0.000 0.279 269 R C 0.446 176.742 176.300 -0.007 0.000 0.984 269 R CA -0.685 55.396 56.100 -0.032 0.000 0.999 269 R CB 1.831 32.099 30.300 -0.053 0.000 1.114 269 R HN 0.607 nan 8.270 nan 0.000 0.493 270 A N 1.066 123.906 122.820 0.033 0.000 2.580 270 A HA 0.321 4.641 4.320 0.001 0.000 0.244 270 A C 1.303 178.891 177.584 0.008 0.000 1.045 270 A CA 1.130 53.191 52.037 0.040 0.000 0.761 270 A CB -0.702 18.325 19.000 0.045 0.000 0.962 270 A HN 0.979 nan 8.150 nan 0.000 0.512 271 G N 1.777 110.587 108.800 0.015 0.000 2.194 271 G HA2 -0.187 3.773 3.960 0.001 0.000 0.236 271 G HA3 -0.187 3.773 3.960 0.001 0.000 0.236 271 G C -0.011 174.880 174.900 -0.015 0.000 0.987 271 G CA 0.394 45.507 45.100 0.020 0.000 0.635 271 G HN 0.865 nan 8.290 nan 0.000 0.520 272 E N 0.598 120.724 120.200 -0.123 0.000 2.216 272 E HA 0.472 4.822 4.350 0.001 0.000 0.279 272 E C -0.556 176.010 176.600 -0.057 0.000 0.997 272 E CA -0.673 55.528 56.400 -0.332 0.000 0.817 272 E CB 0.630 30.038 29.700 -0.486 0.000 1.096 272 E HN 0.358 nan 8.360 nan 0.000 0.393 273 N N 1.659 120.413 118.700 0.090 0.000 2.414 273 N HA 0.253 4.993 4.740 0.001 0.000 0.256 273 N C -0.665 174.934 175.510 0.149 0.000 1.029 273 N CA -0.330 52.821 53.050 0.168 0.000 0.948 273 N CB 1.206 39.848 38.487 0.258 0.000 1.102 273 N HN 0.266 nan 8.380 nan 0.000 0.496 274 V N -1.085 118.893 119.914 0.105 0.000 3.105 274 V HA 0.973 5.093 4.120 0.001 0.000 0.311 274 V C 0.005 176.146 176.094 0.080 0.000 1.287 274 V CA -1.058 61.297 62.300 0.092 0.000 1.066 274 V CB 1.498 33.349 31.823 0.047 0.000 1.105 274 V HN 0.510 nan 8.190 nan 0.000 0.462 275 G N -0.452 108.387 108.800 0.065 0.000 2.590 275 G HA2 0.648 4.608 3.960 0.001 0.000 0.310 275 G HA3 0.648 4.608 3.960 0.001 0.000 0.310 275 G C -1.548 173.348 174.900 -0.007 0.000 1.347 275 G CA -0.652 44.462 45.100 0.023 0.000 0.963 275 G HN 1.082 nan 8.290 nan 0.000 0.494 276 V N 3.258 123.141 119.914 -0.051 0.000 2.407 276 V HA 0.339 4.459 4.120 0.001 0.000 0.291 276 V C -0.248 175.805 176.094 -0.069 0.000 1.018 276 V CA -0.818 61.458 62.300 -0.040 0.000 0.842 276 V CB 1.337 33.160 31.823 -0.001 0.000 0.996 276 V HN 0.727 nan 8.190 nan 0.000 0.426 277 L N 6.903 128.097 121.223 -0.049 0.000 2.367 277 L HA 0.524 4.864 4.340 0.001 0.000 0.275 277 L C -0.561 176.287 176.870 -0.037 0.000 1.129 277 L CA 0.593 55.407 54.840 -0.043 0.000 0.839 277 L CB 0.550 42.602 42.059 -0.012 0.000 1.133 277 L HN 0.523 nan 8.230 nan 0.000 0.453 278 L N 5.199 126.400 121.223 -0.038 0.000 2.362 278 L HA 0.620 4.960 4.340 0.001 0.000 0.271 278 L C -0.299 176.560 176.870 -0.019 0.000 1.002 278 L CA -0.984 53.840 54.840 -0.027 0.000 0.818 278 L CB 1.872 43.914 42.059 -0.028 0.000 1.298 278 L HN 0.662 nan 8.230 nan 0.000 0.420 279 R N 0.926 121.417 120.500 -0.015 0.000 2.428 279 R HA 0.667 5.007 4.340 0.001 0.000 0.294 279 R C 0.558 176.852 176.300 -0.010 0.000 1.000 279 R CA 0.244 56.338 56.100 -0.010 0.000 0.960 279 R CB 1.394 31.688 30.300 -0.010 0.000 1.076 279 R HN 0.777 nan 8.270 nan 0.000 0.475 280 G N 2.490 111.286 108.800 -0.008 0.000 2.176 280 G HA2 -0.240 3.720 3.960 0.001 0.000 0.252 280 G HA3 -0.240 3.720 3.960 0.001 0.000 0.252 280 G C -0.213 174.681 174.900 -0.010 0.000 1.024 280 G CA 0.372 45.468 45.100 -0.008 0.000 0.755 280 G HN 0.572 nan 8.290 nan 0.000 0.507 281 I N -0.007 120.556 120.570 -0.011 0.000 2.478 281 I HA 0.283 4.453 4.170 0.001 0.000 0.287 281 I C 0.196 176.305 176.117 -0.013 0.000 1.042 281 I CA -0.902 60.389 61.300 -0.015 0.000 1.067 281 I CB 1.752 39.740 38.000 -0.020 0.000 1.233 281 I HN -0.031 nan 8.210 nan 0.000 0.431 282 K N 4.737 125.130 120.400 -0.011 0.000 2.270 282 K HA 0.276 4.597 4.320 0.001 0.000 0.276 282 K C 1.140 177.735 176.600 -0.009 0.000 1.023 282 K CA -0.699 55.584 56.287 -0.006 0.000 0.955 282 K CB 1.132 33.630 32.500 -0.005 0.000 0.975 282 K HN 0.418 nan 8.250 nan 0.000 0.471 283 R N 2.507 123.007 120.500 -0.000 0.000 2.140 283 R HA -0.195 4.145 4.340 0.001 0.000 0.250 283 R C 0.826 177.122 176.300 -0.005 0.000 1.150 283 R CA 1.848 57.948 56.100 0.001 0.000 0.966 283 R CB -0.105 30.208 30.300 0.022 0.000 0.869 283 R HN 0.764 nan 8.270 nan 0.000 0.445 284 E N 0.022 120.219 120.200 -0.005 0.000 2.320 284 E HA -0.015 4.335 4.350 0.001 0.000 0.189 284 E C 0.157 176.745 176.600 -0.019 0.000 1.100 284 E CA 0.218 56.612 56.400 -0.010 0.000 1.009 284 E CB 0.133 29.829 29.700 -0.006 0.000 1.145 284 E HN 0.464 nan 8.360 nan 0.000 0.454 285 E N 0.259 120.445 120.200 -0.023 0.000 2.541 285 E HA 0.307 4.657 4.350 0.001 0.000 0.219 285 E C 0.199 176.776 176.600 -0.038 0.000 0.922 285 E CA -0.032 56.350 56.400 -0.030 0.000 1.095 285 E CB 0.958 30.643 29.700 -0.026 0.000 1.112 285 E HN 0.200 nan 8.360 nan 0.000 0.516 286 I N 2.365 122.912 120.570 -0.037 0.000 2.465 286 I HA 0.245 4.416 4.170 0.001 0.000 0.291 286 I C -0.392 175.701 176.117 -0.041 0.000 1.014 286 I CA -0.670 60.604 61.300 -0.043 0.000 1.093 286 I CB 1.770 39.743 38.000 -0.045 0.000 1.267 286 I HN -0.016 nan 8.210 nan 0.000 0.431 287 E N 5.474 125.647 120.200 -0.045 0.000 2.416 287 E HA 0.497 4.847 4.350 0.001 0.000 0.273 287 E C -0.763 175.819 176.600 -0.031 0.000 0.935 287 E CA -1.239 55.138 56.400 -0.038 0.000 0.784 287 E CB 1.732 31.404 29.700 -0.045 0.000 1.301 287 E HN 0.415 nan 8.360 nan 0.000 0.454 288 R N -0.088 120.402 120.500 -0.017 0.000 2.537 288 R HA 0.184 4.524 4.340 0.001 0.000 0.281 288 R C 0.788 177.092 176.300 0.005 0.000 0.988 288 R CA 2.091 58.189 56.100 -0.003 0.000 1.077 288 R CB -0.166 30.139 30.300 0.008 0.000 0.932 288 R HN 0.909 nan 8.270 nan 0.000 0.409 289 G N 2.149 110.958 108.800 0.015 0.000 2.313 289 G HA2 -0.256 3.705 3.960 0.001 0.000 0.215 289 G HA3 -0.256 3.705 3.960 0.001 0.000 0.215 289 G C -0.020 174.888 174.900 0.014 0.000 1.023 289 G CA -0.088 45.033 45.100 0.035 0.000 0.626 289 G HN 0.600 nan 8.290 nan 0.000 0.503 290 Q N 0.360 120.150 119.800 -0.016 0.000 2.471 290 Q HA 0.542 4.882 4.340 0.001 0.000 0.223 290 Q C 0.418 176.395 176.000 -0.037 0.000 1.045 290 Q CA 0.300 56.082 55.803 -0.036 0.000 0.956 290 Q CB 2.004 30.712 28.738 -0.050 0.000 1.249 290 Q HN 0.998 nan 8.270 nan 0.000 0.549 291 V N -1.192 118.689 119.914 -0.055 0.000 2.914 291 V HA 0.597 4.717 4.120 0.001 0.000 0.314 291 V C -1.153 174.890 176.094 -0.085 0.000 1.084 291 V CA -1.147 61.107 62.300 -0.076 0.000 0.963 291 V CB 1.607 33.373 31.823 -0.095 0.000 1.025 291 V HN 0.499 nan 8.190 nan 0.000 0.432 292 L N 3.331 124.486 121.223 -0.114 0.000 2.307 292 L HA 0.967 5.307 4.340 0.001 0.000 0.282 292 L C 0.281 177.017 176.870 -0.224 0.000 1.051 292 L CA 0.498 55.298 54.840 -0.067 0.000 0.804 292 L CB 1.027 43.123 42.059 0.062 0.000 1.197 292 L HN 1.322 nan 8.230 nan 0.000 0.431 293 A N 3.633 126.405 122.820 -0.080 0.000 2.610 293 A HA 0.477 4.798 4.320 0.001 0.000 0.291 293 A C -1.102 176.537 177.584 0.093 0.000 1.086 293 A CA -0.847 51.124 52.037 -0.111 0.000 0.677 293 A CB 0.984 19.907 19.000 -0.129 0.000 1.278 293 A HN 0.545 nan 8.150 nan 0.000 0.414 294 K N 1.163 121.640 120.400 0.128 0.000 2.447 294 K HA 0.261 4.582 4.320 0.001 0.000 0.281 294 K C -2.377 174.259 176.600 0.059 0.000 1.031 294 K CA -1.081 55.288 56.287 0.135 0.000 1.019 294 K CB 0.072 32.646 32.500 0.124 0.000 0.918 294 K HN 0.307 nan 8.250 nan 0.000 0.476 295 P HA -0.102 nan 4.420 nan 0.000 0.261 295 P C 0.126 177.433 177.300 0.011 0.000 1.165 295 P CA 1.253 64.366 63.100 0.021 0.000 0.759 295 P CB 0.422 32.133 31.700 0.018 0.000 0.772 296 G N 2.573 111.373 108.800 -0.001 0.000 2.168 296 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 296 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 296 G C 0.757 175.655 174.900 -0.002 0.000 0.997 296 G CA 0.721 45.818 45.100 -0.005 0.000 0.708 296 G HN 0.628 nan 8.290 nan 0.000 0.520 297 T N -2.738 111.814 114.554 -0.003 0.000 3.040 297 T HA 0.644 4.994 4.350 0.001 0.000 0.250 297 T C 0.692 175.385 174.700 -0.011 0.000 1.058 297 T CA 0.675 62.774 62.100 -0.002 0.000 0.988 297 T CB 0.764 69.634 68.868 0.003 0.000 0.993 297 T HN 0.985 nan 8.240 nan 0.000 0.519 298 I N 0.500 121.055 120.570 -0.024 0.000 2.752 298 I HA 0.495 4.665 4.170 0.001 0.000 0.295 298 I C -1.788 174.296 176.117 -0.056 0.000 1.219 298 I CA -0.974 60.307 61.300 -0.031 0.000 1.030 298 I CB 2.020 39.992 38.000 -0.047 0.000 1.259 298 I HN -0.174 nan 8.210 nan 0.000 0.423 299 K N 7.016 127.374 120.400 -0.071 0.000 2.281 299 K HA 0.627 4.948 4.320 0.001 0.000 0.242 299 K C -2.719 173.693 176.600 -0.313 0.000 0.971 299 K CA -1.854 54.322 56.287 -0.185 0.000 0.834 299 K CB 1.888 34.257 32.500 -0.219 0.000 1.181 299 K HN 0.302 nan 8.250 nan 0.000 0.435 300 P HA 0.293 nan 4.420 nan 0.000 0.285 300 P C -0.902 176.076 177.300 -0.536 0.000 1.259 300 P CA -0.114 62.793 63.100 -0.322 0.000 0.794 300 P CB 1.009 32.590 31.700 -0.198 0.000 0.940 301 H N 1.047 120.058 119.070 -0.098 0.000 2.851 301 H HA 0.298 4.855 4.556 0.001 0.000 0.372 301 H C 0.430 175.713 175.328 -0.075 0.000 1.158 301 H CA -0.332 55.671 56.048 -0.074 0.000 1.159 301 H CB 2.291 32.011 29.762 -0.070 0.000 1.757 301 H HN 0.267 nan 8.280 nan 0.000 0.546 302 T N 0.879 115.491 114.554 0.097 0.000 2.999 302 T HA 0.091 4.441 4.350 0.001 0.000 0.247 302 T C 0.626 175.329 174.700 0.005 0.000 1.012 302 T CA 0.296 62.407 62.100 0.019 0.000 1.048 302 T CB 0.970 69.835 68.868 -0.005 0.000 1.020 302 T HN 0.255 nan 8.240 nan 0.000 0.478 303 K N 1.040 121.462 120.400 0.038 0.000 2.316 303 K HA 0.595 4.915 4.320 0.001 0.000 0.251 303 K C -1.664 174.955 176.600 0.032 0.000 0.934 303 K CA -0.986 55.261 56.287 -0.066 0.000 0.802 303 K CB 1.273 33.728 32.500 -0.075 0.000 1.171 303 K HN 0.182 nan 8.250 nan 0.000 0.426 304 F N -0.645 119.225 119.950 -0.134 0.000 2.741 304 F HA 0.444 4.971 4.527 0.000 0.000 0.311 304 F C -1.322 174.443 175.800 -0.058 0.000 1.149 304 F CA -1.083 56.847 58.000 -0.117 0.000 0.930 304 F CB 1.023 39.938 39.000 -0.142 0.000 1.312 304 F HN 0.394 nan 8.300 nan 0.000 0.450 305 E N 1.137 121.461 120.200 0.206 0.000 2.214 305 E HA 0.703 5.053 4.350 0.001 0.000 0.274 305 E C -1.119 175.701 176.600 0.366 0.000 0.977 305 E CA -0.950 55.544 56.400 0.157 0.000 0.827 305 E CB 2.131 31.893 29.700 0.104 0.000 1.130 305 E HN 0.799 nan 8.360 nan 0.000 0.394 306 S N 1.201 117.098 115.700 0.328 0.000 2.570 306 S HA 0.450 4.920 4.470 0.001 0.000 0.270 306 S C -1.030 173.751 174.600 0.303 0.000 1.149 306 S CA -1.135 57.323 58.200 0.430 0.000 0.837 306 S CB 1.636 65.311 63.200 0.792 0.000 1.124 306 S HN 0.357 nan 8.310 nan 0.000 0.465 307 E N 0.761 121.113 120.200 0.253 0.000 2.092 307 E HA 0.631 4.982 4.350 0.001 0.000 0.271 307 E C -1.226 175.472 176.600 0.163 0.000 0.919 307 E CA -0.433 56.070 56.400 0.172 0.000 0.760 307 E CB 1.554 31.323 29.700 0.116 0.000 1.106 307 E HN 0.557 nan 8.360 nan 0.000 0.408 308 V N 3.744 123.767 119.914 0.181 0.000 2.628 308 V HA 0.340 4.460 4.120 0.001 0.000 0.306 308 V C -0.969 175.218 176.094 0.154 0.000 1.045 308 V CA -1.062 61.328 62.300 0.151 0.000 0.905 308 V CB 1.343 33.310 31.823 0.240 0.000 0.997 308 V HN 0.617 nan 8.190 nan 0.000 0.436 309 Y N 4.714 125.017 120.300 0.005 0.000 2.331 309 Y HA 0.603 5.153 4.550 0.001 0.000 0.338 309 Y C -0.343 175.572 175.900 0.025 0.000 0.976 309 Y CA -0.933 57.170 58.100 0.006 0.000 1.137 309 Y CB 1.086 39.530 38.460 -0.026 0.000 1.172 309 Y HN 0.449 nan 8.280 nan 0.000 0.478 310 I N 7.901 128.072 120.570 -0.663 0.000 2.301 310 I HA 0.103 4.273 4.170 0.001 0.000 0.292 310 I C -0.018 175.594 176.117 -0.842 0.000 1.046 310 I CA -0.556 60.447 61.300 -0.494 0.000 1.282 310 I CB 0.525 38.416 38.000 -0.182 0.000 1.409 310 I HN 0.630 nan 8.210 nan 0.000 0.484 311 L N 5.378 126.285 121.223 -0.526 0.000 2.573 311 L HA -0.046 4.294 4.340 0.001 0.000 0.290 311 L C 1.187 177.958 176.870 -0.164 0.000 1.247 311 L CA 0.476 55.151 54.840 -0.275 0.000 0.876 311 L CB 0.001 42.035 42.059 -0.041 0.000 1.123 311 L HN 0.745 nan 8.230 nan 0.000 0.505 312 S N 2.377 118.055 115.700 -0.037 0.000 2.669 312 S HA 0.165 4.636 4.470 0.001 0.000 0.270 312 S C 0.858 175.476 174.600 0.029 0.000 1.225 312 S CA -0.732 57.465 58.200 -0.004 0.000 0.991 312 S CB 1.759 64.983 63.200 0.039 0.000 0.987 312 S HN 0.701 nan 8.310 nan 0.000 0.552 313 K N 0.230 120.645 120.400 0.025 0.000 2.147 313 K HA -0.176 4.144 4.320 0.001 0.000 0.205 313 K C 1.055 177.668 176.600 0.022 0.000 1.049 313 K CA 1.726 58.038 56.287 0.042 0.000 0.936 313 K CB -0.514 31.935 32.500 -0.086 0.000 0.722 313 K HN 0.654 nan 8.250 nan 0.000 0.446 314 D N 1.047 121.448 120.400 0.002 0.000 2.190 314 D HA -0.147 4.494 4.640 0.001 0.000 0.200 314 D C 0.683 176.991 176.300 0.012 0.000 0.992 314 D CA 1.266 55.262 54.000 -0.007 0.000 0.854 314 D CB 0.143 40.939 40.800 -0.007 0.000 0.936 314 D HN 0.410 nan 8.370 nan 0.000 0.462 315 E N -1.574 118.656 120.200 0.049 0.000 2.501 315 E HA 0.343 4.693 4.350 0.001 0.000 0.200 315 E C 0.921 177.581 176.600 0.100 0.000 1.016 315 E CA 0.221 56.667 56.400 0.077 0.000 0.921 315 E CB 0.847 30.610 29.700 0.105 0.000 1.034 315 E HN 0.206 nan 8.360 nan 0.000 0.468 316 G N 0.875 109.736 108.800 0.102 0.000 2.141 316 G HA2 -0.241 3.719 3.960 0.001 0.000 0.242 316 G HA3 -0.241 3.719 3.960 0.001 0.000 0.242 316 G C 0.511 175.461 174.900 0.084 0.000 0.982 316 G CA -0.218 44.949 45.100 0.112 0.000 0.662 316 G HN 0.484 nan 8.290 nan 0.000 0.527 317 G N -0.771 108.076 108.800 0.078 0.000 2.531 317 G HA2 0.626 4.586 3.960 0.001 0.000 0.281 317 G HA3 0.626 4.586 3.960 0.001 0.000 0.281 317 G C 0.451 175.396 174.900 0.075 0.000 1.382 317 G CA -0.663 44.464 45.100 0.045 0.000 1.045 317 G HN 0.530 nan 8.290 nan 0.000 0.533 318 R N -1.390 119.133 120.500 0.039 0.000 2.861 318 R HA 0.131 4.471 4.340 0.001 0.000 0.268 318 R C 0.739 177.140 176.300 0.167 0.000 1.027 318 R CA 0.243 56.359 56.100 0.026 0.000 1.163 318 R CB 0.296 30.605 30.300 0.015 0.000 1.060 318 R HN 0.714 nan 8.270 nan 0.000 0.483 319 H N -1.251 117.809 119.070 -0.017 0.000 2.740 319 H HA 0.068 4.625 4.556 0.000 0.000 0.265 319 H C 0.283 175.589 175.328 -0.037 0.000 0.978 319 H CA 0.176 56.212 56.048 -0.022 0.000 1.198 319 H CB 0.882 30.640 29.762 -0.008 0.000 1.467 319 H HN 0.609 nan 8.280 nan 0.000 0.511 320 T N -0.996 113.598 114.554 0.067 0.000 2.887 320 T HA 0.358 4.708 4.350 0.001 0.000 0.292 320 T C -2.938 171.693 174.700 -0.115 0.000 1.087 320 T CA -2.309 59.783 62.100 -0.013 0.000 1.009 320 T CB 2.905 71.779 68.868 0.012 0.000 1.203 320 T HN -0.171 nan 8.240 nan 0.000 0.518 321 P HA 0.405 nan 4.420 nan 0.000 0.276 321 P C -1.030 175.889 177.300 -0.636 0.000 1.244 321 P CA -0.488 62.328 63.100 -0.473 0.000 0.801 321 P CB 0.420 31.803 31.700 -0.528 0.000 1.006 322 F N -0.272 119.213 119.950 -0.776 0.000 2.556 322 F HA 0.757 5.285 4.527 0.000 0.000 0.327 322 F C -0.905 174.368 175.800 -0.878 0.000 1.059 322 F CA -1.431 56.059 58.000 -0.850 0.000 0.953 322 F CB 0.639 38.972 39.000 -1.111 0.000 1.227 322 F HN 0.086 nan 8.300 nan 0.000 0.478 323 F N -0.122 119.927 119.950 0.165 0.000 2.671 323 F HA 0.582 5.110 4.527 0.001 0.000 0.373 323 F C 0.244 176.197 175.800 0.255 0.000 1.122 323 F CA -1.535 56.545 58.000 0.132 0.000 1.082 323 F CB 0.498 39.534 39.000 0.059 0.000 1.399 323 F HN 0.457 nan 8.300 nan 0.000 0.509 324 K N 0.284 120.915 120.400 0.385 0.000 2.542 324 K HA 0.341 4.661 4.320 0.001 0.000 0.276 324 K C 0.838 177.600 176.600 0.270 0.000 0.963 324 K CA 1.274 57.725 56.287 0.273 0.000 0.975 324 K CB -0.257 32.352 32.500 0.181 0.000 0.901 324 K HN 0.868 nan 8.250 nan 0.000 0.506 325 G N 2.117 111.047 108.800 0.217 0.000 2.153 325 G HA2 -0.334 3.627 3.960 0.001 0.000 0.252 325 G HA3 -0.334 3.627 3.960 0.001 0.000 0.252 325 G C -0.185 174.854 174.900 0.233 0.000 0.994 325 G CA 0.485 45.692 45.100 0.179 0.000 0.698 325 G HN 0.703 nan 8.290 nan 0.000 0.521 326 Y N 0.390 120.757 120.300 0.111 0.000 2.511 326 Y HA 0.450 5.000 4.550 0.000 0.000 0.332 326 Y C 1.086 176.982 175.900 -0.005 0.000 1.177 326 Y CA -0.491 57.621 58.100 0.020 0.000 1.422 326 Y CB 0.471 38.827 38.460 -0.173 0.000 1.271 326 Y HN 0.110 nan 8.280 nan 0.000 0.550 327 R N 7.941 128.290 120.500 -0.252 0.000 2.724 327 R HA 0.289 4.630 4.340 0.001 0.000 0.284 327 R C -2.570 173.486 176.300 -0.407 0.000 1.481 327 R CA -1.752 54.211 56.100 -0.230 0.000 1.652 327 R CB 0.496 30.754 30.300 -0.071 0.000 1.175 327 R HN 0.503 nan 8.270 nan 0.000 0.613 328 P HA 0.169 nan 4.420 nan 0.000 0.306 328 P C -0.918 176.199 177.300 -0.306 0.000 1.309 328 P CA -0.534 62.201 63.100 -0.609 0.000 0.759 328 P CB 0.955 32.101 31.700 -0.924 0.000 1.314 329 Q N -0.325 119.322 119.800 -0.255 0.000 2.271 329 Q HA 0.422 4.763 4.340 0.001 0.000 0.258 329 Q C -0.921 175.006 176.000 -0.122 0.000 0.936 329 Q CA -0.245 55.513 55.803 -0.075 0.000 0.909 329 Q CB 0.915 29.657 28.738 0.007 0.000 1.253 329 Q HN 0.382 nan 8.270 nan 0.000 0.440 330 F N 2.002 121.967 119.950 0.024 0.000 2.385 330 F HA 0.294 4.821 4.527 0.000 0.000 0.360 330 F C -0.165 175.598 175.800 -0.062 0.000 1.122 330 F CA -0.685 57.332 58.000 0.028 0.000 1.090 330 F CB 0.783 39.803 39.000 0.033 0.000 1.150 330 F HN 0.404 nan 8.300 nan 0.000 0.472 331 Y N 3.731 123.968 120.300 -0.105 0.000 2.425 331 Y HA 0.340 4.891 4.550 0.000 0.000 0.347 331 Y C -0.615 175.136 175.900 -0.247 0.000 0.976 331 Y CA -0.474 57.575 58.100 -0.084 0.000 1.190 331 Y CB 0.404 38.841 38.460 -0.038 0.000 1.136 331 Y HN 0.407 nan 8.280 nan 0.000 0.517 332 F N 3.947 124.007 119.950 0.184 0.000 2.382 332 F HA 0.480 5.007 4.527 0.000 0.000 0.361 332 F C 0.592 176.449 175.800 0.096 0.000 1.109 332 F CA -1.047 57.031 58.000 0.131 0.000 1.031 332 F CB 1.040 40.065 39.000 0.042 0.000 1.234 332 F HN 0.603 nan 8.300 nan 0.000 0.445 333 R N -0.164 120.480 120.500 0.240 0.000 3.883 333 R HA -0.276 4.064 4.340 0.001 0.000 0.407 333 R C 1.502 177.888 176.300 0.143 0.000 0.242 333 R CA 2.171 58.368 56.100 0.161 0.000 1.306 333 R CB -1.541 28.836 30.300 0.128 0.000 0.973 333 R HN 0.687 nan 8.270 nan 0.000 0.574 334 T N -1.519 113.102 114.554 0.112 0.000 3.129 334 T HA 0.168 4.518 4.350 0.001 0.000 0.251 334 T C 0.620 175.368 174.700 0.080 0.000 1.117 334 T CA 0.988 63.143 62.100 0.093 0.000 1.034 334 T CB 0.374 69.280 68.868 0.063 0.000 0.968 334 T HN 0.466 nan 8.240 nan 0.000 0.526 335 T N 1.358 115.962 114.554 0.082 0.000 2.778 335 T HA 0.545 4.896 4.350 0.001 0.000 0.293 335 T C -2.306 172.352 174.700 -0.070 0.000 1.144 335 T CA -0.685 61.427 62.100 0.019 0.000 1.010 335 T CB 1.991 70.891 68.868 0.053 0.000 1.325 335 T HN 0.546 nan 8.240 nan 0.000 0.515 336 D N -0.466 119.805 120.400 -0.215 0.000 2.732 336 D HA 0.650 5.290 4.640 0.001 0.000 0.229 336 D C -1.224 174.987 176.300 -0.149 0.000 1.152 336 D CA -0.823 52.938 54.000 -0.399 0.000 0.854 336 D CB 2.013 42.056 40.800 -1.261 0.000 1.590 336 D HN 0.480 nan 8.370 nan 0.000 0.468 337 V N 0.674 120.566 119.914 -0.038 0.000 2.932 337 V HA 0.529 4.649 4.120 0.001 0.000 0.307 337 V C -0.742 175.382 176.094 0.049 0.000 1.147 337 V CA -0.422 61.840 62.300 -0.064 0.000 0.951 337 V CB 2.141 33.805 31.823 -0.264 0.000 1.031 337 V HN 0.866 nan 8.190 nan 0.000 0.426 338 T N 4.820 119.369 114.554 -0.008 0.000 2.940 338 T HA 0.585 4.935 4.350 0.001 0.000 0.309 338 T C 0.229 174.968 174.700 0.065 0.000 1.056 338 T CA 0.595 62.728 62.100 0.054 0.000 1.137 338 T CB 0.869 69.734 68.868 -0.006 0.000 0.976 338 T HN 1.341 nan 8.240 nan 0.000 0.547 339 G N 0.988 109.894 108.800 0.177 0.000 2.696 339 G HA2 0.570 4.531 3.960 0.001 0.000 0.295 339 G HA3 0.570 4.531 3.960 0.001 0.000 0.295 339 G C -1.008 173.926 174.900 0.058 0.000 1.398 339 G CA -0.681 44.411 45.100 -0.013 0.000 0.920 339 G HN 0.630 nan 8.290 nan 0.000 0.492 340 T N 1.076 115.591 114.554 -0.064 0.000 2.859 340 T HA 0.574 4.925 4.350 0.001 0.000 0.281 340 T C 0.050 174.734 174.700 -0.027 0.000 1.005 340 T CA -0.080 62.012 62.100 -0.013 0.000 1.025 340 T CB 1.136 69.991 68.868 -0.022 0.000 0.977 340 T HN 0.333 nan 8.240 nan 0.000 0.458 341 I N 2.453 123.065 120.570 0.069 0.000 2.412 341 I HA 0.361 4.531 4.170 0.001 0.000 0.296 341 I C 0.335 176.511 176.117 0.098 0.000 0.987 341 I CA -0.653 60.705 61.300 0.096 0.000 1.180 341 I CB 1.591 39.729 38.000 0.229 0.000 1.340 341 I HN 0.502 nan 8.210 nan 0.000 0.455 342 E N 6.202 126.434 120.200 0.053 0.000 2.158 342 E HA 0.522 4.872 4.350 0.001 0.000 0.271 342 E C -1.018 175.628 176.600 0.078 0.000 0.911 342 E CA -0.636 55.797 56.400 0.054 0.000 0.767 342 E CB 2.215 31.919 29.700 0.006 0.000 1.120 342 E HN 0.419 nan 8.360 nan 0.000 0.405 343 L N 3.496 124.775 121.223 0.092 0.000 2.416 343 L HA 0.452 4.792 4.340 0.001 0.000 0.262 343 L C -2.008 174.894 176.870 0.054 0.000 1.093 343 L CA -2.112 52.779 54.840 0.085 0.000 0.801 343 L CB 0.315 42.425 42.059 0.085 0.000 1.191 343 L HN 0.291 nan 8.230 nan 0.000 0.459 344 P HA -0.000 nan 4.420 nan 0.000 0.269 344 P C -0.738 176.578 177.300 0.027 0.000 1.215 344 P CA -0.334 62.786 63.100 0.033 0.000 0.780 344 P CB 0.387 32.104 31.700 0.029 0.000 0.898 345 E N 1.245 121.459 120.200 0.023 0.000 2.480 345 E HA 0.128 4.478 4.350 0.001 0.000 0.258 345 E C 1.073 177.684 176.600 0.017 0.000 0.984 345 E CA 0.950 57.362 56.400 0.020 0.000 0.930 345 E CB -0.606 29.104 29.700 0.016 0.000 0.936 345 E HN 0.727 nan 8.360 nan 0.000 0.466 346 G N 2.905 111.716 108.800 0.018 0.000 2.299 346 G HA2 -0.286 3.675 3.960 0.001 0.000 0.237 346 G HA3 -0.286 3.675 3.960 0.001 0.000 0.237 346 G C 0.180 175.089 174.900 0.015 0.000 1.027 346 G CA 0.039 45.148 45.100 0.015 0.000 0.619 346 G HN 0.574 nan 8.290 nan 0.000 0.513 347 V N 1.966 121.889 119.914 0.014 0.000 2.508 347 V HA 0.377 4.497 4.120 0.001 0.000 0.281 347 V C 1.188 177.295 176.094 0.022 0.000 1.041 347 V CA 0.474 62.777 62.300 0.005 0.000 1.016 347 V CB 1.551 33.371 31.823 -0.005 0.000 0.984 347 V HN 0.360 nan 8.190 nan 0.000 0.478 348 E N 3.958 124.173 120.200 0.025 0.000 2.372 348 E HA 0.206 4.556 4.350 0.001 0.000 0.201 348 E C 0.250 176.913 176.600 0.105 0.000 0.938 348 E CA 0.520 56.971 56.400 0.085 0.000 0.944 348 E CB 0.767 30.528 29.700 0.101 0.000 0.937 348 E HN 0.854 nan 8.360 nan 0.000 0.495 349 M N -1.428 118.137 119.600 -0.058 0.000 2.569 349 M HA 0.549 5.030 4.480 0.001 0.000 0.279 349 M C -1.119 174.912 176.300 -0.447 0.000 1.253 349 M CA -1.010 54.096 55.300 -0.324 0.000 0.867 349 M CB 2.597 34.960 32.600 -0.396 0.000 1.727 349 M HN -0.365 nan 8.290 nan 0.000 0.467 350 V N 2.802 122.233 119.914 -0.806 0.000 2.448 350 V HA 0.524 4.645 4.120 0.001 0.000 0.295 350 V C -0.184 175.477 176.094 -0.723 0.000 1.025 350 V CA -0.599 61.211 62.300 -0.817 0.000 0.859 350 V CB 1.745 32.776 31.823 -1.319 0.000 0.988 350 V HN 0.845 nan 8.190 nan 0.000 0.431 351 M N 6.518 125.868 119.600 -0.417 0.000 2.342 351 M HA 0.448 4.928 4.480 0.001 0.000 0.332 351 M C -2.525 173.637 176.300 -0.230 0.000 1.166 351 M CA -2.669 52.456 55.300 -0.293 0.000 1.086 351 M CB 1.366 33.853 32.600 -0.189 0.000 1.541 351 M HN 0.276 nan 8.290 nan 0.000 0.462 352 P HA 0.179 nan 4.420 nan 0.000 0.267 352 P C 0.670 177.894 177.300 -0.127 0.000 1.209 352 P CA 0.636 63.658 63.100 -0.130 0.000 0.763 352 P CB 0.567 32.228 31.700 -0.064 0.000 0.816 353 G N 2.281 110.963 108.800 -0.196 0.000 2.184 353 G HA2 -0.145 3.815 3.960 0.001 0.000 0.206 353 G HA3 -0.145 3.815 3.960 0.001 0.000 0.206 353 G C -0.272 174.601 174.900 -0.043 0.000 0.995 353 G CA -0.398 44.641 45.100 -0.102 0.000 0.651 353 G HN 0.491 nan 8.290 nan 0.000 0.511 354 D N 1.009 121.334 120.400 -0.125 0.000 2.225 354 D HA 0.456 5.096 4.640 0.001 0.000 0.249 354 D C 0.069 176.364 176.300 -0.008 0.000 1.052 354 D CA -0.249 53.719 54.000 -0.053 0.000 0.909 354 D CB 0.638 41.376 40.800 -0.103 0.000 1.186 354 D HN 0.156 nan 8.370 nan 0.000 0.431 355 N N 1.316 120.065 118.700 0.082 0.000 2.421 355 N HA 0.525 5.266 4.740 0.001 0.000 0.285 355 N C -0.607 174.947 175.510 0.073 0.000 1.027 355 N CA -0.348 52.780 53.050 0.129 0.000 0.918 355 N CB 2.181 40.755 38.487 0.145 0.000 1.152 355 N HN 0.428 nan 8.380 nan 0.000 0.485 356 I N 0.462 121.087 120.570 0.091 0.000 2.918 356 I HA 0.284 4.454 4.170 0.001 0.000 0.301 356 I C -1.192 174.998 176.117 0.121 0.000 1.312 356 I CA -0.789 60.561 61.300 0.083 0.000 1.007 356 I CB 2.162 40.199 38.000 0.062 0.000 1.281 356 I HN 0.186 nan 8.210 nan 0.000 0.440 357 K N 7.972 128.434 120.400 0.103 0.000 2.211 357 K HA 0.598 4.919 4.320 0.001 0.000 0.275 357 K C -1.002 175.669 176.600 0.119 0.000 1.024 357 K CA -0.513 55.844 56.287 0.117 0.000 0.887 357 K CB 1.479 34.031 32.500 0.087 0.000 1.084 357 K HN 0.564 nan 8.250 nan 0.000 0.463 358 M N -0.372 119.314 119.600 0.143 0.000 2.501 358 M HA 0.425 4.906 4.480 0.001 0.000 0.293 358 M C -1.009 175.309 176.300 0.029 0.000 1.192 358 M CA -1.255 54.113 55.300 0.113 0.000 0.886 358 M CB 1.752 34.462 32.600 0.183 0.000 1.710 358 M HN 0.017 nan 8.290 nan 0.000 0.457 359 V N 2.938 122.830 119.914 -0.036 0.000 2.383 359 V HA 0.465 4.586 4.120 0.001 0.000 0.275 359 V C -0.121 175.799 176.094 -0.289 0.000 1.036 359 V CA -0.610 61.595 62.300 -0.158 0.000 0.889 359 V CB 1.242 33.005 31.823 -0.100 0.000 0.985 359 V HN 0.713 nan 8.190 nan 0.000 0.459 360 V N 4.072 123.595 119.914 -0.651 0.000 2.547 360 V HA 0.520 4.640 4.120 0.001 0.000 0.299 360 V C 0.267 175.931 176.094 -0.718 0.000 1.040 360 V CA -0.313 61.499 62.300 -0.814 0.000 0.913 360 V CB 2.119 33.089 31.823 -1.423 0.000 0.992 360 V HN 0.923 nan 8.190 nan 0.000 0.449 361 T N 5.793 120.070 114.554 -0.462 0.000 2.833 361 T HA 0.500 4.851 4.350 0.001 0.000 0.297 361 T C -0.533 174.006 174.700 -0.268 0.000 1.015 361 T CA -0.418 61.502 62.100 -0.300 0.000 0.963 361 T CB 0.866 69.630 68.868 -0.174 0.000 0.955 361 T HN 0.181 nan 8.240 nan 0.000 0.449 362 L N 3.679 124.757 121.223 -0.241 0.000 2.418 362 L HA 0.434 4.775 4.340 0.001 0.000 0.265 362 L C 1.894 178.680 176.870 -0.142 0.000 1.143 362 L CA -0.407 54.310 54.840 -0.204 0.000 0.809 362 L CB 0.240 42.183 42.059 -0.193 0.000 1.124 362 L HN 0.662 nan 8.230 nan 0.000 0.456 363 I N -0.721 119.762 120.570 -0.145 0.000 2.676 363 I HA -0.015 4.155 4.170 0.001 0.000 0.259 363 I C 0.568 176.684 176.117 -0.001 0.000 1.194 363 I CA 0.648 61.904 61.300 -0.072 0.000 1.473 363 I CB -0.594 37.376 38.000 -0.050 0.000 1.096 363 I HN 0.649 nan 8.210 nan 0.000 0.443 364 H N -0.726 118.321 119.070 -0.037 0.000 3.037 364 H HA 0.525 5.081 4.556 0.000 0.000 0.355 364 H C -3.277 172.012 175.328 -0.064 0.000 1.263 364 H CA -2.217 53.804 56.048 -0.044 0.000 1.129 364 H CB 1.205 30.945 29.762 -0.037 0.000 1.861 364 H HN -0.265 nan 8.280 nan 0.000 0.546 365 P HA 0.142 nan 4.420 nan 0.000 0.269 365 P C -0.455 176.899 177.300 0.089 0.000 1.209 365 P CA -0.124 63.013 63.100 0.061 0.000 0.776 365 P CB 0.621 32.313 31.700 -0.012 0.000 0.876 366 I N 0.916 121.438 120.570 -0.080 0.000 2.686 366 I HA 0.386 4.557 4.170 0.001 0.000 0.295 366 I C -0.097 175.903 176.117 -0.196 0.000 1.114 366 I CA -1.201 60.002 61.300 -0.162 0.000 1.038 366 I CB 1.918 39.668 38.000 -0.417 0.000 1.238 366 I HN 0.314 nan 8.210 nan 0.000 0.420 367 A N 7.970 130.700 122.820 -0.150 0.000 2.454 367 A HA 0.648 4.969 4.320 0.001 0.000 0.260 367 A C -0.067 177.436 177.584 -0.135 0.000 1.106 367 A CA 0.041 52.002 52.037 -0.126 0.000 0.780 367 A CB 0.143 19.087 19.000 -0.093 0.000 1.044 367 A HN 0.763 nan 8.150 nan 0.000 0.498 368 M N 1.032 120.585 119.600 -0.078 0.000 2.833 368 M HA 0.744 5.224 4.480 0.001 0.000 0.270 368 M C -1.990 174.322 176.300 0.021 0.000 1.209 368 M CA -0.812 54.443 55.300 -0.074 0.000 0.826 368 M CB 1.928 34.381 32.600 -0.245 0.000 1.657 368 M HN 0.439 nan 8.290 nan 0.000 0.492 369 D N 0.010 120.400 120.400 -0.018 0.000 2.599 369 D HA 0.315 4.955 4.640 0.001 0.000 0.252 369 D C -1.738 174.550 176.300 -0.019 0.000 1.232 369 D CA -0.115 53.883 54.000 -0.004 0.000 0.819 369 D CB 2.531 43.338 40.800 0.012 0.000 1.401 369 D HN 0.765 nan 8.370 nan 0.000 0.429 370 D N -0.171 120.221 120.400 -0.013 0.000 2.506 370 D HA 0.328 4.968 4.640 0.001 0.000 0.234 370 D C 1.331 177.648 176.300 0.027 0.000 1.143 370 D CA 1.546 55.551 54.000 0.008 0.000 0.871 370 D CB 0.912 41.720 40.800 0.013 0.000 1.190 370 D HN 0.702 nan 8.370 nan 0.000 0.459 371 G N 0.963 109.792 108.800 0.049 0.000 2.234 371 G HA2 -0.281 3.679 3.960 0.001 0.000 0.235 371 G HA3 -0.281 3.679 3.960 0.001 0.000 0.235 371 G C 0.322 175.265 174.900 0.072 0.000 0.997 371 G CA 0.082 45.215 45.100 0.054 0.000 0.623 371 G HN 0.512 nan 8.290 nan 0.000 0.514 372 L N 2.698 123.973 121.223 0.087 0.000 2.513 372 L HA 0.568 4.908 4.340 0.001 0.000 0.272 372 L C 0.923 177.921 176.870 0.212 0.000 1.187 372 L CA -0.159 54.761 54.840 0.133 0.000 0.895 372 L CB 0.093 42.234 42.059 0.136 0.000 1.147 372 L HN 0.348 nan 8.230 nan 0.000 0.483 373 R N 5.383 125.974 120.500 0.151 0.000 2.582 373 R HA 0.641 4.982 4.340 0.001 0.000 0.271 373 R C -0.886 175.514 176.300 0.167 0.000 1.078 373 R CA -0.048 56.102 56.100 0.082 0.000 1.127 373 R CB 0.692 30.998 30.300 0.010 0.000 1.038 373 R HN 0.677 nan 8.270 nan 0.000 0.500 374 F N -1.768 118.142 119.950 -0.067 0.000 2.693 374 F HA 0.757 5.285 4.527 0.000 0.000 0.309 374 F C -1.565 174.158 175.800 -0.129 0.000 1.129 374 F CA -1.378 56.487 58.000 -0.225 0.000 0.948 374 F CB 1.190 39.813 39.000 -0.628 0.000 1.315 374 F HN 0.557 nan 8.300 nan 0.000 0.447 375 A N 2.133 124.990 122.820 0.062 0.000 2.354 375 A HA 0.893 5.213 4.320 0.001 0.000 0.321 375 A C -1.239 176.375 177.584 0.050 0.000 1.125 375 A CA -0.981 51.030 52.037 -0.044 0.000 0.799 375 A CB 1.253 20.159 19.000 -0.156 0.000 1.293 375 A HN 0.784 nan 8.150 nan 0.000 0.452 376 I N 1.519 122.040 120.570 -0.080 0.000 2.389 376 I HA 0.429 4.599 4.170 0.001 0.000 0.288 376 I C -0.118 175.880 176.117 -0.198 0.000 0.999 376 I CA -0.323 60.848 61.300 -0.214 0.000 1.129 376 I CB 1.519 39.355 38.000 -0.273 0.000 1.288 376 I HN 0.642 nan 8.210 nan 0.000 0.444 377 R N 5.009 125.416 120.500 -0.155 0.000 2.686 377 R HA 0.674 5.015 4.340 0.001 0.000 0.286 377 R C -0.920 175.331 176.300 -0.083 0.000 0.969 377 R CA -0.880 55.154 56.100 -0.111 0.000 0.898 377 R CB 3.069 33.291 30.300 -0.131 0.000 1.183 377 R HN 0.501 nan 8.270 nan 0.000 0.456 378 E N 0.229 120.390 120.200 -0.065 0.000 2.400 378 E HA 0.190 4.540 4.350 0.001 0.000 0.285 378 E C -0.171 176.423 176.600 -0.010 0.000 1.005 378 E CA 0.276 56.640 56.400 -0.061 0.000 0.816 378 E CB 1.765 31.383 29.700 -0.137 0.000 1.220 378 E HN 0.699 nan 8.360 nan 0.000 0.426 379 G N 1.896 110.695 108.800 -0.002 0.000 2.203 379 G HA2 -0.211 3.750 3.960 0.001 0.000 0.263 379 G HA3 -0.211 3.750 3.960 0.001 0.000 0.263 379 G C 0.951 175.849 174.900 -0.003 0.000 1.012 379 G CA 1.302 46.406 45.100 0.006 0.000 0.749 379 G HN 1.593 nan 8.290 nan 0.000 0.512 380 G N -1.534 107.266 108.800 0.000 0.000 2.175 380 G HA2 0.009 3.969 3.960 0.001 0.000 0.244 380 G HA3 0.009 3.969 3.960 0.001 0.000 0.244 380 G C 0.248 175.143 174.900 -0.010 0.000 0.982 380 G CA 1.233 46.334 45.100 0.000 0.000 0.641 380 G HN 2.052 nan 8.290 nan 0.000 0.527 381 R N -1.328 119.160 120.500 -0.021 0.000 2.781 381 R HA 0.710 5.050 4.340 0.001 0.000 0.269 381 R C -0.900 175.368 176.300 -0.053 0.000 1.025 381 R CA -0.450 55.632 56.100 -0.030 0.000 0.914 381 R CB 0.426 30.713 30.300 -0.022 0.000 1.236 381 R HN 0.030 nan 8.270 nan 0.000 0.465 382 T N 1.269 115.788 114.554 -0.059 0.000 2.794 382 T HA 0.189 4.540 4.350 0.001 0.000 0.296 382 T C 0.694 175.363 174.700 -0.052 0.000 0.949 382 T CA -0.494 61.555 62.100 -0.085 0.000 1.101 382 T CB 1.401 70.219 68.868 -0.083 0.000 0.905 382 T HN 0.411 nan 8.240 nan 0.000 0.516 383 V N 2.342 122.218 119.914 -0.063 0.000 3.212 383 V HA 0.410 4.530 4.120 0.001 0.000 0.244 383 V C 1.189 177.255 176.094 -0.047 0.000 1.151 383 V CA 0.706 62.988 62.300 -0.030 0.000 1.119 383 V CB 0.308 32.137 31.823 0.010 0.000 0.838 383 V HN 0.984 nan 8.190 nan 0.000 0.470 384 G N -0.827 107.933 108.800 -0.067 0.000 2.692 384 G HA2 0.707 4.668 3.960 0.001 0.000 0.291 384 G HA3 0.707 4.668 3.960 0.001 0.000 0.291 384 G C -1.729 173.126 174.900 -0.075 0.000 1.423 384 G CA 0.029 45.094 45.100 -0.059 0.000 0.843 384 G HN 0.369 nan 8.290 nan 0.000 0.486 385 A N -0.275 122.507 122.820 -0.064 0.000 2.385 385 A HA 0.944 5.264 4.320 0.001 0.000 0.290 385 A C 0.179 177.614 177.584 -0.248 0.000 1.094 385 A CA 0.181 52.128 52.037 -0.150 0.000 0.729 385 A CB 1.426 20.403 19.000 -0.037 0.000 1.194 385 A HN 1.905 nan 8.150 nan 0.000 0.442 386 G N -0.489 107.902 108.800 -0.681 0.000 3.086 386 G HA2 0.751 4.712 3.960 0.001 0.000 0.282 386 G HA3 0.751 4.712 3.960 0.001 0.000 0.282 386 G C -1.435 172.976 174.900 -0.815 0.000 1.343 386 G CA -0.308 44.363 45.100 -0.715 0.000 0.895 386 G HN 1.713 nan 8.290 nan 0.000 0.557 387 V N -0.726 118.997 119.914 -0.318 0.000 3.012 387 V HA 0.574 4.694 4.120 0.001 0.000 0.307 387 V C -0.698 175.616 176.094 0.366 0.000 1.166 387 V CA -0.684 61.635 62.300 0.031 0.000 0.974 387 V CB 2.040 33.875 31.823 0.020 0.000 1.040 387 V HN 0.692 nan 8.190 nan 0.000 0.428 388 V N 6.306 126.449 119.914 0.381 0.000 2.521 388 V HA 0.410 4.530 4.120 0.001 0.000 0.286 388 V C 1.221 177.427 176.094 0.185 0.000 1.034 388 V CA 0.994 63.447 62.300 0.256 0.000 1.045 388 V CB 0.642 32.448 31.823 -0.028 0.000 0.974 388 V HN 1.165 nan 8.190 nan 0.000 0.480 389 A N 4.869 127.819 122.820 0.215 0.000 1.920 389 A HA 0.278 4.598 4.320 0.001 0.000 0.209 389 A C 0.989 178.631 177.584 0.096 0.000 1.229 389 A CA 0.465 52.587 52.037 0.141 0.000 0.671 389 A CB 0.238 19.326 19.000 0.148 0.000 0.886 389 A HN 0.669 nan 8.150 nan 0.000 0.461 390 K N -0.226 120.240 120.400 0.110 0.000 2.581 390 K HA 0.527 4.847 4.320 0.001 0.000 0.249 390 K C -1.789 174.829 176.600 0.031 0.000 0.966 390 K CA -0.443 55.874 56.287 0.050 0.000 0.811 390 K CB 2.247 34.773 32.500 0.043 0.000 1.223 390 K HN 0.004 nan 8.250 nan 0.000 0.438 391 V N 6.483 126.348 119.914 -0.082 0.000 2.583 391 V HA 0.200 4.320 4.120 0.001 0.000 0.287 391 V C 0.596 176.552 176.094 -0.230 0.000 1.051 391 V CA 0.170 62.315 62.300 -0.258 0.000 1.010 391 V CB 1.092 32.578 31.823 -0.563 0.000 0.988 391 V HN 0.797 nan 8.190 nan 0.000 0.478 392 L N 3.300 124.411 121.223 -0.186 0.000 3.031 392 L HA 0.290 4.630 4.340 0.001 0.000 0.167 392 L C 1.345 178.219 176.870 0.005 0.000 1.203 392 L CA 0.416 55.213 54.840 -0.072 0.000 0.857 392 L CB -0.631 41.411 42.059 -0.029 0.000 1.368 392 L HN 0.722 nan 8.230 nan 0.000 0.534 393 S N 0.000 115.738 115.700 0.064 0.000 2.498 393 S HA 0.000 4.470 4.470 0.001 0.000 0.327 393 S CA 0.000 58.287 58.200 0.145 0.000 1.107 393 S CB 0.000 63.385 63.200 0.309 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517