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 3no2_1_A DATA FIRST_RESID 21 DATA SEQUENCE SPQHLLVGGS GWNKIAIINK DTKEIVWEYP LEKGWECNSV AATKAGEILF DATA SEQUENCE SYSKGAKXIT RDGRELWNIA APAGCEXQTA RILPDGNALV AWCGHPSTIL DATA SEQUENCE EVNXKGEVLS KTEFETGIER PHAQFRQINK NKKGNYLVPL FATSEVREIA DATA SEQUENCE PNGQLLNSVK LSGTPFSSAF LDNGDCLVAC GDAHCFVQLN LESNRIVRRV DATA SEQUENCE NANDIEGVQL FFVAQLFPLQ NGGLYICNWQ GHDREAGKGK HPQLVEIDSE DATA SEQUENCE GKVVWQLNDK VKFGXISTIC PIRE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.632 174.600 0.053 0.000 1.055 21 S CA 0.000 58.230 58.200 0.050 0.000 1.107 21 S CB 0.000 63.240 63.200 0.066 0.000 0.593 22 P HA 0.342 nan 4.420 nan 0.000 0.265 22 P C -0.630 176.668 177.300 -0.004 0.000 1.187 22 P CA 0.019 63.111 63.100 -0.014 0.000 0.766 22 P CB 0.190 31.851 31.700 -0.065 0.000 0.820 23 Q N 1.461 121.213 119.800 -0.079 0.000 2.330 23 Q HA 0.105 4.441 4.340 -0.007 0.000 0.279 23 Q C -0.352 175.526 176.000 -0.202 0.000 1.024 23 Q CA 0.571 56.330 55.803 -0.073 0.000 0.900 23 Q CB 0.178 28.841 28.738 -0.124 0.000 1.221 23 Q HN 0.509 nan 8.270 nan 0.000 0.396 24 H N 0.794 119.819 119.070 -0.075 0.000 2.569 24 H HA 0.559 5.111 4.556 -0.007 0.000 0.357 24 H C -0.968 174.295 175.328 -0.107 0.000 1.153 24 H CA -0.612 55.394 56.048 -0.069 0.000 1.193 24 H CB 1.060 30.787 29.762 -0.057 0.000 1.602 24 H HN 0.382 nan 8.280 nan 0.000 0.523 25 L N 2.866 124.084 121.223 -0.008 0.000 2.376 25 L HA 0.276 4.611 4.340 -0.007 0.000 0.275 25 L C -1.051 175.809 176.870 -0.017 0.000 0.987 25 L CA -0.891 53.893 54.840 -0.093 0.000 0.828 25 L CB 1.706 43.651 42.059 -0.191 0.000 1.249 25 L HN 0.264 nan 8.230 nan 0.000 0.409 26 L N 5.838 127.037 121.223 -0.041 0.000 2.319 26 L HA 0.649 4.985 4.340 -0.007 0.000 0.280 26 L C -0.256 176.633 176.870 0.030 0.000 1.099 26 L CA 0.088 54.929 54.840 0.003 0.000 0.828 26 L CB 1.314 43.352 42.059 -0.034 0.000 1.150 26 L HN 0.414 nan 8.230 nan 0.000 0.442 27 V N 2.209 122.177 119.914 0.090 0.000 3.078 27 V HA 1.112 5.227 4.120 -0.007 0.000 0.311 27 V C -0.206 175.959 176.094 0.118 0.000 1.138 27 V CA 0.062 62.450 62.300 0.146 0.000 1.007 27 V CB 1.232 33.203 31.823 0.248 0.000 1.045 27 V HN 1.021 nan 8.190 nan 0.000 0.432 28 G N -0.555 108.365 108.800 0.200 0.000 2.600 28 G HA2 0.928 4.884 3.960 -0.007 0.000 0.293 28 G HA3 0.928 4.884 3.960 -0.007 0.000 0.293 28 G C -0.557 174.564 174.900 0.367 0.000 1.408 28 G CA -0.187 45.014 45.100 0.168 0.000 0.782 28 G HN 1.900 nan 8.290 nan 0.000 0.482 29 G N -1.250 107.789 108.800 0.398 0.000 2.519 29 G HA2 0.570 4.526 3.960 -0.007 0.000 0.292 29 G HA3 0.570 4.526 3.960 -0.007 0.000 0.292 29 G C -0.644 174.496 174.900 0.399 0.000 1.507 29 G CA 0.370 45.714 45.100 0.407 0.000 0.806 29 G HN 1.354 nan 8.290 nan 0.000 0.523 30 S N -0.690 115.172 115.700 0.270 0.000 2.552 30 S HA 0.439 4.905 4.470 -0.007 0.000 0.289 30 S C 1.712 176.636 174.600 0.540 0.000 1.304 30 S CA 1.863 60.239 58.200 0.293 0.000 1.063 30 S CB 0.259 63.453 63.200 -0.011 0.000 0.848 30 S HN 2.597 nan 8.310 nan 0.000 0.499 31 G N 3.542 112.587 108.800 0.407 0.000 2.162 31 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.260 31 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.260 31 G C -0.349 174.766 174.900 0.358 0.000 0.976 31 G CA 0.342 45.649 45.100 0.346 0.000 0.655 31 G HN 0.759 nan 8.290 nan 0.000 0.533 32 W N 2.126 123.531 121.300 0.175 0.000 2.471 32 W HA 0.642 5.298 4.660 -0.007 0.000 0.318 32 W C 0.476 177.060 176.519 0.108 0.000 1.034 32 W CA -1.678 55.740 57.345 0.122 0.000 1.224 32 W CB 0.601 30.143 29.460 0.136 0.000 1.335 32 W HN 0.161 nan 8.180 nan 0.000 0.452 33 N N 3.873 122.738 118.700 0.275 0.000 2.362 33 N HA 0.005 4.740 4.740 -0.007 0.000 0.211 33 N C -0.735 174.678 175.510 -0.162 0.000 1.170 33 N CA 0.238 53.318 53.050 0.049 0.000 0.828 33 N CB -0.153 38.367 38.487 0.054 0.000 1.034 33 N HN 0.432 nan 8.380 nan 0.000 0.475 34 K N -0.086 120.021 120.400 -0.488 0.000 2.509 34 K HA 0.521 4.836 4.320 -0.007 0.000 0.266 34 K C -0.495 175.608 176.600 -0.828 0.000 0.987 34 K CA -1.014 54.917 56.287 -0.594 0.000 0.868 34 K CB 1.983 34.147 32.500 -0.560 0.000 1.421 34 K HN 0.105 nan 8.250 nan 0.000 0.444 35 I N -1.827 118.406 120.570 -0.563 0.000 2.707 35 I HA 0.878 5.044 4.170 -0.007 0.000 0.309 35 I C -0.699 175.232 176.117 -0.309 0.000 1.001 35 I CA -0.791 60.233 61.300 -0.460 0.000 1.129 35 I CB 1.974 39.801 38.000 -0.289 0.000 1.308 35 I HN 0.700 nan 8.210 nan 0.000 0.466 36 A N 5.231 127.992 122.820 -0.099 0.000 2.587 36 A HA 0.837 5.152 4.320 -0.007 0.000 0.293 36 A C -1.125 176.653 177.584 0.323 0.000 1.087 36 A CA -0.671 51.455 52.037 0.148 0.000 0.692 36 A CB 1.595 20.660 19.000 0.108 0.000 1.291 36 A HN 0.723 nan 8.150 nan 0.000 0.407 37 I N 1.384 122.214 120.570 0.433 0.000 2.406 37 I HA 0.439 4.604 4.170 -0.007 0.000 0.290 37 I C -0.876 175.414 176.117 0.289 0.000 0.999 37 I CA -0.301 61.166 61.300 0.278 0.000 1.124 37 I CB 1.677 39.772 38.000 0.158 0.000 1.289 37 I HN 0.471 nan 8.210 nan 0.000 0.441 38 I N 5.504 126.206 120.570 0.221 0.000 2.404 38 I HA 0.247 4.412 4.170 -0.007 0.000 0.293 38 I C 0.047 176.204 176.117 0.067 0.000 0.992 38 I CA -0.721 60.699 61.300 0.200 0.000 1.149 38 I CB 1.673 39.788 38.000 0.191 0.000 1.315 38 I HN 0.538 nan 8.210 nan 0.000 0.446 39 N N 6.484 125.187 118.700 0.006 0.000 2.405 39 N HA 0.001 4.736 4.740 -0.007 0.000 0.260 39 N C 0.790 176.227 175.510 -0.121 0.000 1.152 39 N CA 0.410 53.273 53.050 -0.313 0.000 0.948 39 N CB 0.995 39.382 38.487 -0.166 0.000 1.111 39 N HN 0.633 nan 8.380 nan 0.000 0.485 40 K N 3.339 123.615 120.400 -0.208 0.000 2.063 40 K HA -0.175 4.141 4.320 -0.007 0.000 0.208 40 K C 0.307 176.938 176.600 0.052 0.000 1.048 40 K CA 1.530 57.743 56.287 -0.124 0.000 0.928 40 K CB 0.224 32.463 32.500 -0.434 0.000 0.713 40 K HN 0.492 nan 8.250 nan 0.000 0.442 41 D N -0.294 120.088 120.400 -0.031 0.000 2.097 41 D HA -0.120 4.516 4.640 -0.007 0.000 0.197 41 D C 1.939 178.317 176.300 0.130 0.000 0.984 41 D CA 1.975 56.006 54.000 0.052 0.000 0.826 41 D CB -0.375 40.422 40.800 -0.005 0.000 0.973 41 D HN 0.476 nan 8.370 nan 0.000 0.460 42 T N -1.908 112.703 114.554 0.096 0.000 3.067 42 T HA 0.027 4.373 4.350 -0.007 0.000 0.261 42 T C 0.889 175.689 174.700 0.167 0.000 1.110 42 T CA 0.289 62.458 62.100 0.114 0.000 1.113 42 T CB -0.004 68.915 68.868 0.084 0.000 0.917 42 T HN 0.130 nan 8.240 nan 0.000 0.499 43 K N 0.516 121.051 120.400 0.225 0.000 3.209 43 K HA -0.115 4.201 4.320 -0.007 0.000 0.289 43 K C -0.860 175.941 176.600 0.336 0.000 1.191 43 K CA 0.733 57.201 56.287 0.301 0.000 0.851 43 K CB -1.176 31.494 32.500 0.283 0.000 1.242 43 K HN 0.456 nan 8.250 nan 0.000 0.480 44 E N 0.644 120.985 120.200 0.236 0.000 2.191 44 E HA 0.313 4.659 4.350 -0.007 0.000 0.278 44 E C 0.387 177.137 176.600 0.251 0.000 0.972 44 E CA -0.709 55.818 56.400 0.212 0.000 0.804 44 E CB 0.905 30.688 29.700 0.139 0.000 1.110 44 E HN 0.180 nan 8.360 nan 0.000 0.394 45 I N 2.848 123.576 120.570 0.264 0.000 2.505 45 I HA -0.082 4.083 4.170 -0.007 0.000 0.287 45 I C 1.505 177.754 176.117 0.221 0.000 1.104 45 I CA 0.041 61.506 61.300 0.275 0.000 1.387 45 I CB 0.410 38.574 38.000 0.273 0.000 1.404 45 I HN 0.335 nan 8.210 nan 0.000 0.528 46 V N 3.770 123.840 119.914 0.260 0.000 3.660 46 V HA 0.289 4.405 4.120 -0.007 0.000 0.276 46 V C -0.139 176.144 176.094 0.315 0.000 1.317 46 V CA -0.191 62.258 62.300 0.249 0.000 1.097 46 V CB -0.374 31.604 31.823 0.259 0.000 0.863 46 V HN 0.829 nan 8.190 nan 0.000 0.438 47 W N 1.223 122.571 121.300 0.081 0.000 3.275 47 W HA 0.631 5.287 4.660 -0.006 0.000 0.306 47 W C -1.880 174.663 176.519 0.039 0.000 1.259 47 W CA -0.257 57.118 57.345 0.050 0.000 1.194 47 W CB 1.238 30.721 29.460 0.038 0.000 1.375 47 W HN 0.317 nan 8.180 nan 0.000 0.564 48 E N 3.380 123.189 120.200 -0.652 0.000 2.375 48 E HA 0.420 4.766 4.350 -0.007 0.000 0.280 48 E C -2.433 173.523 176.600 -1.072 0.000 0.972 48 E CA -1.073 54.897 56.400 -0.718 0.000 0.782 48 E CB 2.876 32.393 29.700 -0.305 0.000 1.229 48 E HN 0.436 nan 8.360 nan 0.000 0.439 49 Y N 1.990 121.680 120.300 -1.016 0.000 2.406 49 Y HA 0.459 5.005 4.550 -0.007 0.000 0.340 49 Y C -2.787 172.824 175.900 -0.481 0.000 0.975 49 Y CA -2.066 55.580 58.100 -0.756 0.000 1.056 49 Y CB 2.461 40.496 38.460 -0.710 0.000 1.210 49 Y HN 0.400 nan 8.280 nan 0.000 0.448 50 P HA 0.277 nan 4.420 nan 0.000 0.282 50 P C -1.137 175.965 177.300 -0.330 0.000 1.249 50 P CA -0.085 62.736 63.100 -0.466 0.000 0.806 50 P CB 1.964 33.374 31.700 -0.483 0.000 0.984 51 L N 1.918 123.016 121.223 -0.208 0.000 2.344 51 L HA 0.433 4.768 4.340 -0.007 0.000 0.272 51 L C 1.051 177.678 176.870 -0.404 0.000 1.035 51 L CA -0.935 53.857 54.840 -0.080 0.000 0.807 51 L CB 0.965 43.129 42.059 0.174 0.000 1.237 51 L HN 0.274 nan 8.230 nan 0.000 0.442 52 E N 1.069 120.683 120.200 -0.976 0.000 2.280 52 E HA 0.200 4.545 4.350 -0.007 0.000 0.261 52 E C -0.626 175.624 176.600 -0.584 0.000 1.088 52 E CA -0.842 54.945 56.400 -1.021 0.000 0.915 52 E CB 0.997 29.693 29.700 -1.674 0.000 1.141 52 E HN 0.302 nan 8.360 nan 0.000 0.433 53 K N 0.030 120.212 120.400 -0.363 0.000 2.472 53 K HA 0.071 4.386 4.320 -0.007 0.000 0.280 53 K C 0.747 177.333 176.600 -0.024 0.000 1.028 53 K CA 1.162 57.366 56.287 -0.139 0.000 1.045 53 K CB -0.240 32.199 32.500 -0.102 0.000 0.902 53 K HN 0.699 nan 8.250 nan 0.000 0.478 54 G N 3.477 112.335 108.800 0.097 0.000 2.195 54 G HA2 -0.210 3.745 3.960 -0.007 0.000 0.246 54 G HA3 -0.210 3.745 3.960 -0.007 0.000 0.246 54 G C -0.573 174.567 174.900 0.401 0.000 0.984 54 G CA -0.041 45.183 45.100 0.207 0.000 0.633 54 G HN 0.553 nan 8.290 nan 0.000 0.525 55 W N 1.216 122.586 121.300 0.116 0.000 2.251 55 W HA 0.696 5.352 4.660 -0.007 0.000 0.329 55 W C 0.578 177.200 176.519 0.172 0.000 1.234 55 W CA -0.803 56.654 57.345 0.188 0.000 1.228 55 W CB 0.715 30.302 29.460 0.212 0.000 1.135 55 W HN 0.209 nan 8.180 nan 0.000 0.576 56 E N 1.977 122.403 120.200 0.377 0.000 2.281 56 E HA 0.314 4.660 4.350 -0.007 0.000 0.266 56 E C -1.557 175.195 176.600 0.254 0.000 0.893 56 E CA -0.504 56.063 56.400 0.278 0.000 0.798 56 E CB 1.561 31.389 29.700 0.213 0.000 1.245 56 E HN 0.465 nan 8.360 nan 0.000 0.410 57 C N 5.697 125.155 119.300 0.264 0.000 2.251 57 C HA 0.484 4.939 4.460 -0.007 0.000 0.323 57 C C 0.270 175.386 174.990 0.210 0.000 1.241 57 C CA -0.453 58.718 59.018 0.253 0.000 1.601 57 C CB -0.760 27.136 27.740 0.260 0.000 2.251 57 C HN 0.748 nan 8.230 nan 0.000 0.488 58 N N 2.506 121.316 118.700 0.182 0.000 2.184 58 N HA 0.146 4.882 4.740 -0.007 0.000 0.206 58 N C -0.578 175.071 175.510 0.232 0.000 1.151 58 N CA 0.115 53.297 53.050 0.219 0.000 0.878 58 N CB 0.791 39.389 38.487 0.185 0.000 1.014 58 N HN 0.618 nan 8.380 nan 0.000 0.512 59 S N 0.440 116.255 115.700 0.192 0.000 2.668 59 S HA 0.431 4.896 4.470 -0.007 0.000 0.277 59 S C -0.396 174.330 174.600 0.209 0.000 1.170 59 S CA -0.747 57.560 58.200 0.179 0.000 0.994 59 S CB 2.326 65.596 63.200 0.116 0.000 1.051 59 S HN 0.049 nan 8.310 nan 0.000 0.484 60 V N 0.196 120.227 119.914 0.195 0.000 2.914 60 V HA 1.102 5.217 4.120 -0.007 0.000 0.314 60 V C -0.390 175.792 176.094 0.147 0.000 1.084 60 V CA -0.852 61.556 62.300 0.182 0.000 0.963 60 V CB 1.325 33.232 31.823 0.140 0.000 1.025 60 V HN 1.149 nan 8.190 nan 0.000 0.432 61 A N 2.222 125.114 122.820 0.120 0.000 2.604 61 A HA 1.021 5.337 4.320 -0.007 0.000 0.295 61 A C -0.510 177.107 177.584 0.055 0.000 1.067 61 A CA -0.291 51.807 52.037 0.102 0.000 0.683 61 A CB 1.552 20.623 19.000 0.119 0.000 1.281 61 A HN 2.476 nan 8.150 nan 0.000 0.407 62 A N 0.629 123.472 122.820 0.040 0.000 2.350 62 A HA 0.870 5.185 4.320 -0.007 0.000 0.324 62 A C 0.344 177.941 177.584 0.022 0.000 1.118 62 A CA 0.148 52.184 52.037 -0.001 0.000 0.783 62 A CB 0.777 19.755 19.000 -0.037 0.000 1.236 62 A HN 2.017 nan 8.150 nan 0.000 0.457 63 T N -0.680 113.877 114.554 0.006 0.000 2.849 63 T HA 0.279 4.625 4.350 -0.007 0.000 0.284 63 T C 1.167 175.871 174.700 0.007 0.000 1.004 63 T CA -0.095 62.018 62.100 0.021 0.000 1.021 63 T CB 0.978 69.860 68.868 0.023 0.000 1.013 63 T HN 0.398 nan 8.240 nan 0.000 0.527 64 K N 0.796 121.206 120.400 0.018 0.000 2.152 64 K HA 0.030 4.345 4.320 -0.007 0.000 0.206 64 K C 2.606 179.201 176.600 -0.008 0.000 1.048 64 K CA 1.245 57.538 56.287 0.009 0.000 0.933 64 K CB -1.288 31.223 32.500 0.017 0.000 0.721 64 K HN 0.813 nan 8.250 nan 0.000 0.447 65 A N -0.824 121.991 122.820 -0.008 0.000 2.206 65 A HA 0.357 4.673 4.320 -0.007 0.000 0.211 65 A C 1.770 179.327 177.584 -0.044 0.000 1.158 65 A CA 1.146 53.171 52.037 -0.019 0.000 0.761 65 A CB -0.490 18.506 19.000 -0.008 0.000 0.801 65 A HN 0.781 nan 8.150 nan 0.000 0.473 66 G N -0.890 107.875 108.800 -0.057 0.000 2.159 66 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.227 66 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.227 66 G C -0.123 174.702 174.900 -0.126 0.000 0.986 66 G CA 0.217 45.255 45.100 -0.103 0.000 0.651 66 G HN 0.589 nan 8.290 nan 0.000 0.523 67 E N -0.486 119.663 120.200 -0.086 0.000 2.374 67 E HA 0.642 4.988 4.350 -0.007 0.000 0.260 67 E C 0.339 176.879 176.600 -0.100 0.000 1.101 67 E CA -0.109 56.235 56.400 -0.093 0.000 0.907 67 E CB 1.155 30.821 29.700 -0.056 0.000 1.014 67 E HN 0.362 nan 8.360 nan 0.000 0.427 68 I N 2.265 122.767 120.570 -0.113 0.000 2.418 68 I HA 0.230 4.396 4.170 -0.007 0.000 0.287 68 I C -1.241 174.852 176.117 -0.040 0.000 1.008 68 I CA -0.860 60.394 61.300 -0.076 0.000 1.104 68 I CB 1.184 39.118 38.000 -0.109 0.000 1.264 68 I HN 0.247 nan 8.210 nan 0.000 0.438 69 L N 8.833 130.057 121.223 0.002 0.000 2.329 69 L HA 0.745 5.081 4.340 -0.007 0.000 0.279 69 L C -1.183 175.769 176.870 0.136 0.000 1.014 69 L CA -0.200 54.614 54.840 -0.044 0.000 0.814 69 L CB 1.190 43.237 42.059 -0.020 0.000 1.257 69 L HN 0.465 nan 8.230 nan 0.000 0.424 70 F N 1.640 121.556 119.950 -0.056 0.000 2.631 70 F HA 0.837 5.360 4.527 -0.007 0.000 0.308 70 F C -0.657 175.173 175.800 0.051 0.000 1.097 70 F CA -0.781 57.234 58.000 0.026 0.000 0.952 70 F CB 0.918 39.954 39.000 0.060 0.000 1.307 70 F HN 0.549 nan 8.300 nan 0.000 0.450 71 S N 1.077 116.864 115.700 0.145 0.000 2.617 71 S HA 0.588 5.054 4.470 -0.007 0.000 0.283 71 S C -0.754 173.939 174.600 0.155 0.000 1.189 71 S CA -0.166 58.015 58.200 -0.032 0.000 1.036 71 S CB 1.136 64.305 63.200 -0.051 0.000 1.014 71 S HN 1.191 nan 8.310 nan 0.000 0.522 72 Y N -0.564 119.669 120.300 -0.113 0.000 2.830 72 Y HA 0.546 5.092 4.550 -0.007 0.000 0.255 72 Y C 0.955 176.733 175.900 -0.204 0.000 1.130 72 Y CA -0.331 57.689 58.100 -0.133 0.000 1.217 72 Y CB -0.305 37.898 38.460 -0.428 0.000 1.296 72 Y HN 0.787 nan 8.280 nan 0.000 0.571 73 S N 0.666 116.191 115.700 -0.291 0.000 1.467 73 S HA -0.305 4.161 4.470 -0.007 0.000 0.243 73 S C 1.395 175.808 174.600 -0.311 0.000 0.713 73 S CA 2.038 60.120 58.200 -0.196 0.000 1.248 73 S CB -1.266 61.927 63.200 -0.012 0.000 1.485 73 S HN 0.458 nan 8.310 nan 0.000 0.508 74 K N 2.496 122.682 120.400 -0.356 0.000 2.525 74 K HA 0.387 4.702 4.320 -0.007 0.000 0.192 74 K C 1.083 177.356 176.600 -0.546 0.000 1.029 74 K CA 1.071 57.185 56.287 -0.288 0.000 1.029 74 K CB 0.044 32.553 32.500 0.014 0.000 0.814 74 K HN 0.771 nan 8.250 nan 0.000 0.503 75 G N -0.782 107.255 108.800 -1.271 0.000 2.317 75 G HA2 0.506 4.462 3.960 -0.007 0.000 0.293 75 G HA3 0.506 4.462 3.960 -0.007 0.000 0.293 75 G C -1.846 172.120 174.900 -1.557 0.000 1.287 75 G CA -0.277 44.133 45.100 -1.151 0.000 0.850 75 G HN 0.153 nan 8.290 nan 0.000 0.515 76 A N -0.407 122.021 122.820 -0.653 0.000 2.475 76 A HA 0.962 5.278 4.320 -0.007 0.000 0.301 76 A C -0.361 177.130 177.584 -0.155 0.000 1.059 76 A CA 0.152 51.974 52.037 -0.359 0.000 0.710 76 A CB 1.932 20.856 19.000 -0.127 0.000 1.288 76 A HN 1.518 nan 8.150 nan 0.000 0.408 80 T N -0.302 114.227 114.554 -0.041 0.000 2.816 80 T HA 0.367 4.713 4.350 -0.007 0.000 0.282 80 T C 0.817 175.496 174.700 -0.036 0.000 0.993 80 T CA -0.117 61.963 62.100 -0.034 0.000 0.994 80 T CB 1.500 70.370 68.868 0.003 0.000 1.025 80 T HN 0.913 nan 8.240 nan 0.000 0.529 81 R N 0.792 121.235 120.500 -0.095 0.000 2.152 81 R HA -0.072 4.263 4.340 -0.007 0.000 0.232 81 R C 1.472 177.776 176.300 0.006 0.000 1.117 81 R CA 1.823 57.808 56.100 -0.192 0.000 0.981 81 R CB -0.952 29.204 30.300 -0.240 0.000 0.870 81 R HN 0.881 nan 8.270 nan 0.000 0.451 82 D N -1.883 118.571 120.400 0.090 0.000 2.328 82 D HA 0.140 4.776 4.640 -0.007 0.000 0.221 82 D C 0.842 177.286 176.300 0.241 0.000 1.072 82 D CA 0.598 54.708 54.000 0.182 0.000 0.850 82 D CB -0.044 40.819 40.800 0.106 0.000 0.922 82 D HN 0.293 nan 8.370 nan 0.000 0.516 83 G N 0.312 109.275 108.800 0.272 0.000 2.159 83 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.227 83 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.227 83 G C 0.114 175.157 174.900 0.238 0.000 0.986 83 G CA -0.355 44.945 45.100 0.334 0.000 0.651 83 G HN 0.424 nan 8.290 nan 0.000 0.523 84 R N 0.589 121.172 120.500 0.138 0.000 2.357 84 R HA 0.457 4.793 4.340 -0.007 0.000 0.296 84 R C 0.215 176.556 176.300 0.068 0.000 1.052 84 R CA -0.493 55.669 56.100 0.103 0.000 0.988 84 R CB 1.078 31.422 30.300 0.073 0.000 1.025 84 R HN 0.419 nan 8.270 nan 0.000 0.469 85 E N 3.219 123.463 120.200 0.074 0.000 2.259 85 E HA 0.022 4.368 4.350 -0.007 0.000 0.281 85 E C 0.296 176.907 176.600 0.018 0.000 1.037 85 E CA -0.164 56.254 56.400 0.031 0.000 0.854 85 E CB 0.720 30.460 29.700 0.066 0.000 1.051 85 E HN 0.534 nan 8.360 nan 0.000 0.409 86 L N 5.130 126.328 121.223 -0.043 0.000 2.145 86 L HA 0.235 4.571 4.340 -0.007 0.000 0.201 86 L C 0.578 177.546 176.870 0.164 0.000 1.075 86 L CA 0.245 55.101 54.840 0.027 0.000 0.773 86 L CB -0.053 41.992 42.059 -0.023 0.000 0.936 86 L HN 0.633 nan 8.230 nan 0.000 0.451 87 W N -1.564 119.745 121.300 0.014 0.000 3.059 87 W HA 0.495 5.151 4.660 -0.007 0.000 0.329 87 W C -1.943 174.577 176.519 0.001 0.000 1.246 87 W CA -0.940 56.411 57.345 0.011 0.000 1.190 87 W CB 1.281 30.744 29.460 0.006 0.000 1.423 87 W HN -0.202 nan 8.180 nan 0.000 0.571 88 N N 0.628 119.609 118.700 0.468 0.000 2.308 88 N HA 0.633 5.369 4.740 -0.007 0.000 0.283 88 N C -2.162 173.556 175.510 0.346 0.000 1.105 88 N CA -0.484 52.752 53.050 0.311 0.000 0.840 88 N CB 2.342 40.928 38.487 0.165 0.000 1.633 88 N HN 0.491 nan 8.380 nan 0.000 0.476 89 I N 1.946 122.692 120.570 0.295 0.000 2.418 89 I HA 0.566 4.732 4.170 -0.007 0.000 0.287 89 I C -0.049 176.096 176.117 0.046 0.000 1.008 89 I CA -1.042 60.360 61.300 0.171 0.000 1.104 89 I CB 1.846 39.966 38.000 0.200 0.000 1.264 89 I HN 0.630 nan 8.210 nan 0.000 0.438 90 A N 4.909 127.724 122.820 -0.009 0.000 2.388 90 A HA 0.750 5.066 4.320 -0.007 0.000 0.257 90 A C 0.382 177.788 177.584 -0.296 0.000 1.095 90 A CA -0.322 51.644 52.037 -0.118 0.000 0.791 90 A CB 0.593 19.549 19.000 -0.074 0.000 1.029 90 A HN 0.821 nan 8.150 nan 0.000 0.489 91 A N 3.930 126.499 122.820 -0.419 0.000 2.425 91 A HA 0.596 4.912 4.320 -0.007 0.000 0.249 91 A C -2.221 174.951 177.584 -0.687 0.000 1.084 91 A CA -1.172 50.414 52.037 -0.752 0.000 0.781 91 A CB -0.508 18.148 19.000 -0.572 0.000 1.019 91 A HN 0.647 nan 8.150 nan 0.000 0.490 92 P HA 0.268 nan 4.420 nan 0.000 0.271 92 P C -0.037 177.053 177.300 -0.349 0.000 1.244 92 P CA 0.104 62.894 63.100 -0.517 0.000 0.793 92 P CB 0.365 31.774 31.700 -0.485 0.000 0.984 93 A N 1.064 123.761 122.820 -0.206 0.000 2.567 93 A HA 0.365 4.680 4.320 -0.007 0.000 0.240 93 A C 1.380 178.889 177.584 -0.125 0.000 1.053 93 A CA 0.795 52.754 52.037 -0.131 0.000 0.755 93 A CB -1.673 17.279 19.000 -0.079 0.000 0.978 93 A HN 0.911 nan 8.150 nan 0.000 0.507 94 G N 0.532 109.275 108.800 -0.095 0.000 2.176 94 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.252 94 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.252 94 G C 0.092 174.935 174.900 -0.095 0.000 1.024 94 G CA 0.226 45.290 45.100 -0.059 0.000 0.755 94 G HN 1.452 nan 8.290 nan 0.000 0.507 95 C N -0.960 118.237 119.300 -0.172 0.000 3.173 95 C HA 0.848 5.304 4.460 -0.007 0.000 0.310 95 C C 0.087 174.954 174.990 -0.205 0.000 1.306 95 C CA -1.096 57.794 59.018 -0.212 0.000 1.426 95 C CB 2.173 29.660 27.740 -0.420 0.000 1.800 95 C HN 0.587 nan 8.230 nan 0.000 0.470 99 T N 1.417 116.021 114.554 0.084 0.000 2.829 99 T HA 0.780 5.126 4.350 -0.007 0.000 0.282 99 T C -0.618 174.106 174.700 0.040 0.000 0.990 99 T CA -0.072 62.056 62.100 0.047 0.000 1.028 99 T CB 1.636 70.519 68.868 0.024 0.000 0.951 99 T HN 0.225 nan 8.240 nan 0.000 0.460 100 A N 3.841 126.692 122.820 0.050 0.000 2.541 100 A HA 0.646 4.962 4.320 -0.007 0.000 0.285 100 A C -0.355 177.283 177.584 0.089 0.000 1.058 100 A CA -1.085 50.993 52.037 0.069 0.000 0.886 100 A CB 0.938 19.974 19.000 0.061 0.000 1.411 100 A HN 0.899 nan 8.150 nan 0.000 0.403 101 R N 1.613 122.167 120.500 0.091 0.000 2.836 101 R HA 0.828 5.163 4.340 -0.007 0.000 0.269 101 R C -1.371 174.994 176.300 0.109 0.000 1.010 101 R CA -0.929 55.234 56.100 0.105 0.000 0.930 101 R CB 1.123 31.481 30.300 0.097 0.000 1.218 101 R HN 0.292 nan 8.270 nan 0.000 0.473 102 I N 3.088 123.726 120.570 0.114 0.000 2.321 102 I HA 0.269 4.435 4.170 -0.007 0.000 0.291 102 I C 0.366 176.541 176.117 0.097 0.000 0.998 102 I CA -0.801 60.562 61.300 0.106 0.000 1.227 102 I CB 1.091 39.151 38.000 0.101 0.000 1.368 102 I HN 0.573 nan 8.210 nan 0.000 0.466 103 L N 7.975 129.248 121.223 0.084 0.000 2.466 103 L HA 0.197 4.533 4.340 -0.007 0.000 0.257 103 L C -0.983 175.920 176.870 0.055 0.000 1.189 103 L CA -1.239 53.644 54.840 0.072 0.000 0.813 103 L CB 0.094 42.189 42.059 0.060 0.000 1.118 103 L HN 0.345 nan 8.230 nan 0.000 0.471 104 P HA -0.190 nan 4.420 nan 0.000 0.217 104 P C 0.628 177.938 177.300 0.016 0.000 1.148 104 P CA 1.152 64.265 63.100 0.023 0.000 0.828 104 P CB -0.048 31.650 31.700 -0.004 0.000 0.783 105 D N -1.885 118.523 120.400 0.013 0.000 2.363 105 D HA 0.030 4.665 4.640 -0.007 0.000 0.226 105 D C 1.489 177.802 176.300 0.021 0.000 1.020 105 D CA 0.884 54.889 54.000 0.009 0.000 0.892 105 D CB -0.958 39.842 40.800 -0.000 0.000 0.900 105 D HN 0.252 nan 8.370 nan 0.000 0.531 106 G N -0.406 108.415 108.800 0.035 0.000 2.217 106 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.246 106 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.246 106 G C 0.211 175.145 174.900 0.057 0.000 0.990 106 G CA 0.020 45.147 45.100 0.045 0.000 0.627 106 G HN 0.429 nan 8.290 nan 0.000 0.522 107 N N 1.074 119.804 118.700 0.049 0.000 2.467 107 N HA 0.598 5.333 4.740 -0.007 0.000 0.262 107 N C 0.531 176.089 175.510 0.081 0.000 1.234 107 N CA 0.579 53.661 53.050 0.054 0.000 0.952 107 N CB 1.165 39.667 38.487 0.025 0.000 1.158 107 N HN 0.724 nan 8.380 nan 0.000 0.463 108 A N 0.861 123.744 122.820 0.106 0.000 2.316 108 A HA 0.549 4.865 4.320 -0.007 0.000 0.284 108 A C -0.358 177.278 177.584 0.087 0.000 1.115 108 A CA -0.502 51.620 52.037 0.142 0.000 0.812 108 A CB 0.304 19.479 19.000 0.291 0.000 1.064 108 A HN 0.656 nan 8.150 nan 0.000 0.489 109 L N 3.342 124.615 121.223 0.083 0.000 2.372 109 L HA 0.685 5.021 4.340 -0.007 0.000 0.274 109 L C -0.707 176.179 176.870 0.026 0.000 0.988 109 L CA -0.719 54.141 54.840 0.032 0.000 0.833 109 L CB 1.630 43.711 42.059 0.037 0.000 1.236 109 L HN 0.733 nan 8.230 nan 0.000 0.410 110 V N 1.992 121.904 119.914 -0.003 0.000 3.046 110 V HA 1.071 5.187 4.120 -0.007 0.000 0.316 110 V C -0.534 175.523 176.094 -0.062 0.000 1.104 110 V CA -0.101 62.206 62.300 0.012 0.000 1.006 110 V CB 1.629 33.503 31.823 0.085 0.000 1.058 110 V HN 0.977 nan 8.190 nan 0.000 0.440 111 A N 2.269 125.089 122.820 -0.000 0.000 2.589 111 A HA 0.816 5.132 4.320 -0.007 0.000 0.296 111 A C -1.585 176.135 177.584 0.226 0.000 1.062 111 A CA -0.343 51.685 52.037 -0.015 0.000 0.686 111 A CB 1.399 20.338 19.000 -0.102 0.000 1.282 111 A HN 2.165 nan 8.150 nan 0.000 0.404 112 W N 0.762 122.127 121.300 0.109 0.000 2.702 112 W HA 0.685 5.341 4.660 -0.006 0.000 0.331 112 W C -0.797 175.662 176.519 -0.100 0.000 1.049 112 W CA -1.536 55.788 57.345 -0.034 0.000 1.230 112 W CB 0.141 29.528 29.460 -0.122 0.000 1.408 112 W HN 0.665 nan 8.180 nan 0.000 0.492 113 C N 4.172 123.326 119.300 -0.244 0.000 2.644 113 C HA 0.855 5.311 4.460 -0.007 0.000 0.417 113 C C 1.148 176.050 174.990 -0.147 0.000 1.304 113 C CA 1.216 59.934 59.018 -0.500 0.000 2.035 113 C CB -0.376 26.941 27.740 -0.705 0.000 2.673 113 C HN 1.134 nan 8.230 nan 0.000 0.602 114 G N 1.526 110.160 108.800 -0.277 0.000 2.399 114 G HA2 0.327 4.283 3.960 -0.007 0.000 0.256 114 G HA3 0.327 4.283 3.960 -0.007 0.000 0.256 114 G C -1.621 172.883 174.900 -0.660 0.000 1.236 114 G CA -0.428 44.494 45.100 -0.296 0.000 0.914 114 G HN 0.651 nan 8.290 nan 0.000 0.482 115 H N 1.634 120.717 119.070 0.023 0.000 2.651 115 H HA 0.378 4.930 4.556 -0.007 0.000 0.252 115 H C -2.179 173.162 175.328 0.022 0.000 1.365 115 H CA -0.686 55.359 56.048 -0.005 0.000 1.539 115 H CB 1.230 30.990 29.762 -0.004 0.000 1.621 115 H HN 0.514 nan 8.280 nan 0.000 0.526 116 P HA 0.254 nan 4.420 nan 0.000 0.282 116 P C 0.105 177.287 177.300 -0.197 0.000 1.259 116 P CA -0.602 62.456 63.100 -0.071 0.000 0.826 116 P CB 1.456 33.114 31.700 -0.070 0.000 1.064 117 S N 0.420 115.839 115.700 -0.467 0.000 2.558 117 S HA 0.266 4.731 4.470 -0.007 0.000 0.288 117 S C 0.193 174.385 174.600 -0.679 0.000 1.318 117 S CA 0.210 58.035 58.200 -0.625 0.000 1.056 117 S CB -0.222 62.305 63.200 -1.121 0.000 0.853 117 S HN 0.527 nan 8.310 nan 0.000 0.505 118 T N 3.108 117.212 114.554 -0.751 0.000 2.881 118 T HA 0.518 4.864 4.350 -0.007 0.000 0.290 118 T C -0.412 173.856 174.700 -0.720 0.000 1.000 118 T CA -0.428 61.155 62.100 -0.862 0.000 0.978 118 T CB 0.716 68.660 68.868 -1.541 0.000 0.997 118 T HN 0.417 nan 8.240 nan 0.000 0.443 119 I N 3.435 123.715 120.570 -0.484 0.000 2.404 119 I HA 0.525 4.690 4.170 -0.007 0.000 0.293 119 I C -0.761 175.114 176.117 -0.403 0.000 0.992 119 I CA -0.853 60.168 61.300 -0.465 0.000 1.149 119 I CB 1.462 39.077 38.000 -0.642 0.000 1.315 119 I HN 0.319 nan 8.210 nan 0.000 0.446 120 L N 5.927 126.962 121.223 -0.314 0.000 2.386 120 L HA 0.520 4.856 4.340 -0.007 0.000 0.271 120 L C -0.523 176.264 176.870 -0.139 0.000 0.993 120 L CA -0.707 54.009 54.840 -0.206 0.000 0.819 120 L CB 2.011 43.970 42.059 -0.167 0.000 1.294 120 L HN 0.539 nan 8.230 nan 0.000 0.414 121 E N 2.190 122.333 120.200 -0.095 0.000 2.191 121 E HA 0.621 4.967 4.350 -0.007 0.000 0.278 121 E C -1.256 175.288 176.600 -0.092 0.000 0.972 121 E CA -0.644 55.725 56.400 -0.052 0.000 0.804 121 E CB 2.778 32.477 29.700 -0.001 0.000 1.110 121 E HN 0.197 nan 8.360 nan 0.000 0.394 122 V N 2.968 122.819 119.914 -0.104 0.000 2.760 122 V HA 0.181 4.297 4.120 -0.007 0.000 0.309 122 V C -0.200 175.788 176.094 -0.177 0.000 1.077 122 V CA -1.175 60.987 62.300 -0.231 0.000 0.910 122 V CB 1.885 33.445 31.823 -0.437 0.000 1.008 122 V HN 0.755 nan 8.190 nan 0.000 0.424 126 G N 2.118 110.431 108.800 -0.812 0.000 2.143 126 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.249 126 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.249 126 G C -0.363 174.169 174.900 -0.613 0.000 0.981 126 G CA 0.453 44.811 45.100 -1.238 0.000 0.665 126 G HN 0.303 nan 8.290 nan 0.000 0.528 127 E N -0.283 119.678 120.200 -0.399 0.000 2.301 127 E HA 0.462 4.808 4.350 -0.007 0.000 0.275 127 E C 0.389 176.846 176.600 -0.237 0.000 1.030 127 E CA -0.769 55.487 56.400 -0.240 0.000 0.852 127 E CB 1.963 31.573 29.700 -0.150 0.000 1.060 127 E HN 0.086 nan 8.360 nan 0.000 0.401 128 V N 4.854 124.666 119.914 -0.170 0.000 2.470 128 V HA -0.028 4.088 4.120 -0.007 0.000 0.276 128 V C 1.098 177.132 176.094 -0.101 0.000 1.040 128 V CA 0.367 62.584 62.300 -0.138 0.000 1.008 128 V CB 0.383 32.146 31.823 -0.099 0.000 0.990 128 V HN 0.684 nan 8.190 nan 0.000 0.477 129 L N 3.251 124.418 121.223 -0.093 0.000 2.298 129 L HA 0.256 4.592 4.340 -0.007 0.000 0.209 129 L C 0.963 177.807 176.870 -0.043 0.000 1.084 129 L CA 0.743 55.547 54.840 -0.061 0.000 0.816 129 L CB 0.321 42.349 42.059 -0.053 0.000 0.967 129 L HN 0.674 nan 8.230 nan 0.000 0.460 130 S N -0.400 115.273 115.700 -0.045 0.000 2.535 130 S HA 0.412 4.878 4.470 -0.007 0.000 0.272 130 S C -1.368 173.199 174.600 -0.055 0.000 1.149 130 S CA -0.731 57.454 58.200 -0.026 0.000 0.888 130 S CB 1.743 64.953 63.200 0.016 0.000 1.110 130 S HN 0.105 nan 8.310 nan 0.000 0.463 131 K N 2.316 122.684 120.400 -0.053 0.000 2.443 131 K HA 0.691 5.006 4.320 -0.007 0.000 0.252 131 K C -1.508 175.050 176.600 -0.070 0.000 0.933 131 K CA -0.398 55.831 56.287 -0.095 0.000 0.792 131 K CB 1.859 34.307 32.500 -0.086 0.000 1.185 131 K HN 0.596 nan 8.250 nan 0.000 0.425 132 T N 3.020 117.505 114.554 -0.114 0.000 2.848 132 T HA 0.306 4.652 4.350 -0.007 0.000 0.285 132 T C -1.286 173.385 174.700 -0.048 0.000 0.995 132 T CA -0.715 61.358 62.100 -0.045 0.000 0.970 132 T CB 1.403 70.256 68.868 -0.025 0.000 0.976 132 T HN 0.544 nan 8.240 nan 0.000 0.441 133 E N 2.197 122.407 120.200 0.016 0.000 2.212 133 E HA 0.700 5.046 4.350 -0.007 0.000 0.268 133 E C -1.130 175.568 176.600 0.163 0.000 0.902 133 E CA -0.874 55.526 56.400 -0.001 0.000 0.779 133 E CB 1.825 31.505 29.700 -0.034 0.000 1.172 133 E HN 0.596 nan 8.360 nan 0.000 0.409 134 F N -0.556 119.359 119.950 -0.058 0.000 2.654 134 F HA 0.582 5.104 4.527 -0.007 0.000 0.308 134 F C -1.056 174.754 175.800 0.017 0.000 1.108 134 F CA -1.320 56.670 58.000 -0.017 0.000 0.957 134 F CB 1.303 40.287 39.000 -0.027 0.000 1.309 134 F HN 0.173 nan 8.300 nan 0.000 0.446 135 E N 0.624 120.885 120.200 0.102 0.000 2.151 135 E HA 0.388 4.734 4.350 -0.007 0.000 0.275 135 E C 0.340 177.041 176.600 0.167 0.000 0.936 135 E CA -0.152 56.286 56.400 0.064 0.000 0.777 135 E CB 1.783 31.544 29.700 0.101 0.000 1.108 135 E HN 0.768 nan 8.360 nan 0.000 0.401 136 T N 1.236 115.871 114.554 0.135 0.000 3.054 136 T HA 0.227 4.573 4.350 -0.007 0.000 0.259 136 T C 1.470 176.265 174.700 0.158 0.000 1.092 136 T CA 0.464 62.681 62.100 0.195 0.000 1.121 136 T CB -0.118 68.859 68.868 0.183 0.000 0.912 136 T HN 0.844 nan 8.240 nan 0.000 0.489 137 G N 1.425 110.319 108.800 0.157 0.000 2.176 137 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.253 137 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.253 137 G C 0.033 175.015 174.900 0.137 0.000 0.979 137 G CA 0.100 45.277 45.100 0.128 0.000 0.641 137 G HN 0.650 nan 8.290 nan 0.000 0.530 138 I N 1.048 121.721 120.570 0.171 0.000 2.304 138 I HA 0.321 4.487 4.170 -0.007 0.000 0.291 138 I C 1.453 177.701 176.117 0.218 0.000 1.018 138 I CA -0.548 60.843 61.300 0.150 0.000 1.260 138 I CB 1.535 39.604 38.000 0.115 0.000 1.390 138 I HN 0.166 nan 8.210 nan 0.000 0.475 139 E N 5.779 126.077 120.200 0.164 0.000 2.031 139 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 139 E C 1.093 177.849 176.600 0.259 0.000 0.994 139 E CA 1.350 57.855 56.400 0.175 0.000 0.800 139 E CB 0.172 29.909 29.700 0.061 0.000 0.752 139 E HN 0.427 nan 8.360 nan 0.000 0.447 140 R N 0.190 120.777 120.500 0.145 0.000 2.316 140 R HA 0.073 4.409 4.340 -0.007 0.000 0.314 140 R C -1.911 174.418 176.300 0.050 0.000 1.069 140 R CA -1.354 54.811 56.100 0.108 0.000 0.959 140 R CB 0.602 30.961 30.300 0.099 0.000 0.987 140 R HN 0.068 nan 8.270 nan 0.000 0.446 141 P HA -0.170 nan 4.420 nan 0.000 0.216 141 P C 0.464 177.675 177.300 -0.149 0.000 1.150 141 P CA 1.235 64.249 63.100 -0.144 0.000 0.843 141 P CB 0.093 31.710 31.700 -0.139 0.000 0.787 142 H N -0.276 118.701 119.070 -0.155 0.000 2.456 142 H HA 0.032 4.584 4.556 -0.007 0.000 0.296 142 H C 1.514 176.724 175.328 -0.196 0.000 1.079 142 H CA 1.369 57.317 56.048 -0.168 0.000 1.322 142 H CB -0.519 29.210 29.762 -0.055 0.000 1.388 142 H HN -0.017 nan 8.280 nan 0.000 0.538 143 A N -0.397 122.391 122.820 -0.053 0.000 2.278 143 A HA 0.079 4.395 4.320 -0.007 0.000 0.212 143 A C 1.657 179.194 177.584 -0.078 0.000 1.213 143 A CA -0.048 51.984 52.037 -0.009 0.000 0.840 143 A CB -0.018 19.053 19.000 0.118 0.000 0.866 143 A HN 0.512 nan 8.150 nan 0.000 0.489 144 Q N -0.702 118.951 119.800 -0.243 0.000 1.956 144 Q HA 0.378 4.713 4.340 -0.007 0.000 0.555 144 Q C 0.080 175.938 176.000 -0.237 0.000 0.966 144 Q CA 0.483 56.172 55.803 -0.191 0.000 0.791 144 Q CB -0.048 28.515 28.738 -0.293 0.000 2.750 144 Q HN 0.690 nan 8.270 nan 0.000 0.344 145 F N -1.844 117.942 119.950 -0.273 0.000 2.618 145 F HA 0.622 5.145 4.527 -0.006 0.000 0.332 145 F C 0.512 176.068 175.800 -0.406 0.000 1.061 145 F CA -1.106 56.727 58.000 -0.277 0.000 0.974 145 F CB 1.014 39.947 39.000 -0.112 0.000 1.310 145 F HN -0.060 nan 8.300 nan 0.000 0.491 146 R N -0.330 120.112 120.500 -0.097 0.000 1.933 146 R HA 0.259 4.595 4.340 -0.007 0.000 0.167 146 R C -0.515 175.711 176.300 -0.124 0.000 1.823 146 R CA 0.139 56.079 56.100 -0.266 0.000 1.418 146 R CB -0.423 29.480 30.300 -0.661 0.000 1.174 146 R HN 0.737 nan 8.270 nan 0.000 0.476 147 Q N 1.628 121.245 119.800 -0.305 0.000 2.431 147 Q HA 0.424 4.759 4.340 -0.007 0.000 0.249 147 Q C -0.409 175.506 176.000 -0.142 0.000 1.025 147 Q CA -0.260 55.428 55.803 -0.192 0.000 0.835 147 Q CB 1.712 30.312 28.738 -0.229 0.000 1.207 147 Q HN 0.217 nan 8.270 nan 0.000 0.490 148 I N 1.944 122.413 120.570 -0.168 0.000 2.779 148 I HA 0.099 4.265 4.170 -0.007 0.000 0.285 148 I C 0.440 176.502 176.117 -0.092 0.000 1.134 148 I CA 0.028 61.201 61.300 -0.213 0.000 1.398 148 I CB 0.537 38.295 38.000 -0.402 0.000 1.404 148 I HN 0.543 nan 8.210 nan 0.000 0.587 149 N N 4.071 122.752 118.700 -0.032 0.000 2.509 149 N HA 0.416 5.152 4.740 -0.007 0.000 0.280 149 N C -1.437 174.184 175.510 0.185 0.000 1.306 149 N CA -0.760 52.327 53.050 0.062 0.000 0.782 149 N CB 2.220 40.691 38.487 -0.026 0.000 1.493 149 N HN 0.453 nan 8.380 nan 0.000 0.498 150 K N 1.035 121.577 120.400 0.237 0.000 2.376 150 K HA 0.391 4.707 4.320 -0.007 0.000 0.257 150 K C -0.608 176.059 176.600 0.112 0.000 0.939 150 K CA -0.621 55.744 56.287 0.129 0.000 0.809 150 K CB 0.732 33.288 32.500 0.094 0.000 1.121 150 K HN 0.724 nan 8.250 nan 0.000 0.425 151 N N 2.460 121.148 118.700 -0.020 0.000 2.538 151 N HA 0.095 4.831 4.740 -0.007 0.000 0.292 151 N C 0.587 175.930 175.510 -0.279 0.000 1.262 151 N CA -0.428 52.531 53.050 -0.152 0.000 0.976 151 N CB 0.493 38.973 38.487 -0.012 0.000 1.161 151 N HN 0.623 nan 8.380 nan 0.000 0.598 152 K N -0.252 119.949 120.400 -0.331 0.000 2.148 152 K HA -0.044 4.272 4.320 -0.007 0.000 0.204 152 K C 1.015 177.503 176.600 -0.186 0.000 1.050 152 K CA 1.045 57.174 56.287 -0.264 0.000 0.942 152 K CB -0.163 32.188 32.500 -0.249 0.000 0.724 152 K HN 0.418 nan 8.250 nan 0.000 0.446 153 K N 0.097 120.397 120.400 -0.167 0.000 2.442 153 K HA -0.016 4.300 4.320 -0.007 0.000 0.198 153 K C 0.866 177.363 176.600 -0.173 0.000 1.042 153 K CA 0.743 56.942 56.287 -0.146 0.000 0.958 153 K CB -0.050 32.375 32.500 -0.126 0.000 0.766 153 K HN 0.598 nan 8.250 nan 0.000 0.474 154 G N 1.360 110.028 108.800 -0.220 0.000 2.141 154 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.231 154 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.231 154 G C -0.264 174.356 174.900 -0.468 0.000 0.984 154 G CA -0.261 44.666 45.100 -0.288 0.000 0.660 154 G HN 0.204 nan 8.290 nan 0.000 0.525 155 N N -0.474 117.978 118.700 -0.414 0.000 2.458 155 N HA 0.639 5.375 4.740 -0.007 0.000 0.271 155 N C -0.616 174.557 175.510 -0.562 0.000 1.210 155 N CA -0.140 52.614 53.050 -0.493 0.000 0.978 155 N CB 0.489 38.829 38.487 -0.245 0.000 1.206 155 N HN 0.130 nan 8.380 nan 0.000 0.536 156 Y N 0.052 120.270 120.300 -0.138 0.000 2.360 156 Y HA 0.433 4.979 4.550 -0.006 0.000 0.337 156 Y C 0.147 175.941 175.900 -0.177 0.000 1.039 156 Y CA -0.624 57.378 58.100 -0.164 0.000 1.109 156 Y CB 1.093 39.405 38.460 -0.247 0.000 1.201 156 Y HN 0.108 nan 8.280 nan 0.000 0.458 157 L N 4.358 125.596 121.223 0.024 0.000 2.265 157 L HA 0.536 4.872 4.340 -0.007 0.000 0.289 157 L C -0.892 175.918 176.870 -0.100 0.000 1.033 157 L CA -0.857 53.961 54.840 -0.038 0.000 0.814 157 L CB 0.864 42.916 42.059 -0.012 0.000 1.203 157 L HN 0.359 nan 8.230 nan 0.000 0.423 158 V N 4.955 124.791 119.914 -0.130 0.000 2.304 158 V HA 0.316 4.431 4.120 -0.007 0.000 0.278 158 V C -2.269 173.807 176.094 -0.029 0.000 1.018 158 V CA -1.752 60.452 62.300 -0.162 0.000 0.814 158 V CB 1.305 32.977 31.823 -0.250 0.000 1.021 158 V HN 0.557 nan 8.190 nan 0.000 0.440 159 P HA 0.457 nan 4.420 nan 0.000 0.280 159 P C -0.896 176.519 177.300 0.192 0.000 1.244 159 P CA -0.215 62.943 63.100 0.096 0.000 0.784 159 P CB 0.981 32.741 31.700 0.100 0.000 0.913 160 L N 3.224 124.576 121.223 0.215 0.000 2.385 160 L HA 0.389 4.725 4.340 -0.007 0.000 0.273 160 L C 0.937 178.014 176.870 0.345 0.000 0.990 160 L CA -0.757 54.240 54.840 0.262 0.000 0.821 160 L CB 1.348 43.532 42.059 0.207 0.000 1.279 160 L HN 0.224 nan 8.230 nan 0.000 0.412 161 F N 1.757 121.766 119.950 0.099 0.000 2.060 161 F HA -0.143 4.380 4.527 -0.007 0.000 0.295 161 F C 2.396 178.244 175.800 0.081 0.000 1.120 161 F CA 1.617 59.675 58.000 0.096 0.000 1.205 161 F CB -0.736 38.320 39.000 0.093 0.000 0.986 161 F HN 0.635 nan 8.300 nan 0.000 0.470 162 A N -0.406 122.588 122.820 0.289 0.000 1.908 162 A HA -0.196 4.119 4.320 -0.007 0.000 0.218 162 A C 2.009 179.674 177.584 0.136 0.000 1.181 162 A CA 2.498 54.647 52.037 0.187 0.000 0.627 162 A CB -1.362 17.728 19.000 0.149 0.000 0.818 162 A HN 0.443 nan 8.150 nan 0.000 0.445 163 T N -4.079 110.555 114.554 0.133 0.000 3.105 163 T HA 0.299 4.645 4.350 -0.007 0.000 0.253 163 T C 0.423 175.175 174.700 0.086 0.000 1.047 163 T CA 0.643 62.803 62.100 0.099 0.000 0.944 163 T CB -0.326 68.601 68.868 0.098 0.000 1.016 163 T HN 0.565 nan 8.240 nan 0.000 0.544 164 S N 2.240 117.998 115.700 0.097 0.000 3.405 164 S HA -0.147 4.319 4.470 -0.007 0.000 0.373 164 S C -0.024 174.613 174.600 0.062 0.000 0.939 164 S CA 0.958 59.199 58.200 0.068 0.000 1.295 164 S CB -1.756 61.463 63.200 0.031 0.000 0.919 164 S HN 1.030 nan 8.310 nan 0.000 0.535 165 E N -1.975 118.273 120.200 0.081 0.000 2.430 165 E HA 0.722 5.067 4.350 -0.007 0.000 0.279 165 E C -1.316 175.324 176.600 0.066 0.000 1.003 165 E CA -1.174 55.264 56.400 0.062 0.000 0.801 165 E CB 1.877 31.611 29.700 0.057 0.000 1.313 165 E HN 0.162 nan 8.360 nan 0.000 0.459 166 V N 1.315 121.254 119.914 0.041 0.000 2.417 166 V HA 0.537 4.653 4.120 -0.007 0.000 0.291 166 V C -1.031 175.067 176.094 0.007 0.000 1.024 166 V CA -0.498 61.817 62.300 0.025 0.000 0.861 166 V CB 1.198 33.028 31.823 0.013 0.000 0.985 166 V HN 0.632 nan 8.190 nan 0.000 0.436 167 R N 4.739 125.232 120.500 -0.012 0.000 2.514 167 R HA 0.481 4.817 4.340 -0.007 0.000 0.301 167 R C -0.680 175.570 176.300 -0.084 0.000 0.962 167 R CA -0.604 55.473 56.100 -0.039 0.000 0.882 167 R CB 2.249 32.525 30.300 -0.040 0.000 1.143 167 R HN 0.784 nan 8.270 nan 0.000 0.452 168 E N 3.987 124.142 120.200 -0.075 0.000 2.167 168 E HA 0.189 4.535 4.350 -0.007 0.000 0.284 168 E C -0.669 175.856 176.600 -0.125 0.000 1.016 168 E CA -0.513 55.833 56.400 -0.090 0.000 0.817 168 E CB 0.733 30.396 29.700 -0.061 0.000 1.080 168 E HN 0.314 nan 8.360 nan 0.000 0.397 169 I N 3.565 124.034 120.570 -0.169 0.000 2.406 169 I HA 0.321 4.487 4.170 -0.007 0.000 0.290 169 I C 0.583 176.634 176.117 -0.109 0.000 0.999 169 I CA -0.683 60.495 61.300 -0.202 0.000 1.124 169 I CB 0.870 38.585 38.000 -0.475 0.000 1.289 169 I HN 0.574 nan 8.210 nan 0.000 0.441 170 A N 8.511 131.281 122.820 -0.084 0.000 2.346 170 A HA 0.447 4.762 4.320 -0.007 0.000 0.252 170 A C -1.573 176.011 177.584 0.000 0.000 1.089 170 A CA -0.821 51.172 52.037 -0.073 0.000 0.797 170 A CB -0.338 18.629 19.000 -0.055 0.000 1.047 170 A HN 0.568 nan 8.150 nan 0.000 0.494 171 P HA -0.127 nan 4.420 nan 0.000 0.222 171 P C 0.722 178.065 177.300 0.071 0.000 1.147 171 P CA 1.478 64.635 63.100 0.095 0.000 0.790 171 P CB -0.045 31.670 31.700 0.025 0.000 0.780 172 N N -1.150 117.567 118.700 0.029 0.000 2.461 172 N HA 0.049 4.784 4.740 -0.007 0.000 0.188 172 N C 1.257 176.792 175.510 0.042 0.000 1.134 172 N CA 0.897 53.964 53.050 0.028 0.000 0.878 172 N CB -0.879 37.615 38.487 0.012 0.000 0.972 172 N HN 0.181 nan 8.380 nan 0.000 0.456 173 G N -0.940 107.889 108.800 0.049 0.000 2.194 173 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.236 173 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.236 173 G C -0.246 174.677 174.900 0.039 0.000 0.987 173 G CA -0.170 44.974 45.100 0.073 0.000 0.635 173 G HN 0.382 nan 8.290 nan 0.000 0.520 174 Q N 0.014 119.821 119.800 0.012 0.000 2.330 174 Q HA 0.320 4.655 4.340 -0.007 0.000 0.279 174 Q C 0.390 176.375 176.000 -0.025 0.000 1.024 174 Q CA -0.184 55.620 55.803 0.001 0.000 0.900 174 Q CB 1.420 30.154 28.738 -0.007 0.000 1.221 174 Q HN 0.526 nan 8.270 nan 0.000 0.396 175 L N 3.976 125.192 121.223 -0.012 0.000 2.361 175 L HA 0.054 4.390 4.340 -0.007 0.000 0.278 175 L C 0.413 177.266 176.870 -0.028 0.000 1.113 175 L CA 0.678 55.502 54.840 -0.027 0.000 0.849 175 L CB 0.212 42.272 42.059 0.000 0.000 1.155 175 L HN 0.684 nan 8.230 nan 0.000 0.452 176 L N 3.776 124.973 121.223 -0.044 0.000 2.425 176 L HA 0.360 4.696 4.340 -0.007 0.000 0.215 176 L C 0.322 177.174 176.870 -0.029 0.000 1.065 176 L CA 0.067 54.884 54.840 -0.038 0.000 0.842 176 L CB -0.050 41.979 42.059 -0.051 0.000 1.033 176 L HN 0.687 nan 8.230 nan 0.000 0.474 177 N N -1.504 117.178 118.700 -0.029 0.000 2.935 177 N HA 0.315 5.051 4.740 -0.007 0.000 0.248 177 N C -1.690 173.811 175.510 -0.015 0.000 1.276 177 N CA -0.196 52.843 53.050 -0.018 0.000 0.906 177 N CB 2.166 40.642 38.487 -0.019 0.000 1.564 177 N HN -0.244 nan 8.380 nan 0.000 0.500 178 S N -0.040 115.658 115.700 -0.004 0.000 2.549 178 S HA 0.743 5.209 4.470 -0.007 0.000 0.280 178 S C -1.335 173.270 174.600 0.008 0.000 1.109 178 S CA -0.509 57.693 58.200 0.005 0.000 0.905 178 S CB 1.872 65.081 63.200 0.014 0.000 1.081 178 S HN 0.287 nan 8.310 nan 0.000 0.477 179 V N 3.238 123.159 119.914 0.012 0.000 2.524 179 V HA 0.397 4.513 4.120 -0.007 0.000 0.297 179 V C -0.753 175.353 176.094 0.019 0.000 1.035 179 V CA -0.953 61.355 62.300 0.013 0.000 0.867 179 V CB 1.891 33.721 31.823 0.011 0.000 1.004 179 V HN 0.670 nan 8.190 nan 0.000 0.426 180 K N 5.263 125.673 120.400 0.018 0.000 2.339 180 K HA 0.573 4.889 4.320 -0.007 0.000 0.286 180 K C -0.424 176.185 176.600 0.015 0.000 1.050 180 K CA 0.039 56.338 56.287 0.020 0.000 0.956 180 K CB 1.461 33.971 32.500 0.018 0.000 0.990 180 K HN 0.504 nan 8.250 nan 0.000 0.475 181 L N 0.115 121.348 121.223 0.017 0.000 2.670 181 L HA 0.445 4.780 4.340 -0.007 0.000 0.251 181 L C 0.413 177.282 176.870 -0.003 0.000 1.548 181 L CA -0.890 53.955 54.840 0.007 0.000 1.643 181 L CB 1.046 43.113 42.059 0.014 0.000 2.174 181 L HN 0.433 nan 8.230 nan 0.000 0.585 182 S N -1.511 114.177 115.700 -0.019 0.000 2.638 182 S HA 0.749 5.215 4.470 -0.007 0.000 0.302 182 S C 0.017 174.577 174.600 -0.067 0.000 1.096 182 S CA 0.089 58.266 58.200 -0.039 0.000 0.953 182 S CB 1.702 64.871 63.200 -0.052 0.000 1.107 182 S HN 1.030 nan 8.310 nan 0.000 0.503 183 G N 1.418 110.164 108.800 -0.089 0.000 2.550 183 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.277 183 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.277 183 G C -0.110 174.700 174.900 -0.149 0.000 1.190 183 G CA 0.180 45.191 45.100 -0.148 0.000 0.971 183 G HN 1.550 nan 8.290 nan 0.000 0.559 184 T N -0.883 113.509 114.554 -0.270 0.000 3.226 184 T HA 0.625 4.971 4.350 -0.007 0.000 0.378 184 T C -2.834 171.697 174.700 -0.281 0.000 1.380 184 T CA -1.087 60.757 62.100 -0.426 0.000 1.396 184 T CB 2.142 70.470 68.868 -0.900 0.000 1.044 184 T HN 0.472 nan 8.240 nan 0.000 0.586 185 P HA 0.156 nan 4.420 nan 0.000 0.264 185 P C -0.260 177.267 177.300 0.378 0.000 1.193 185 P CA -0.301 62.885 63.100 0.142 0.000 0.763 185 P CB 0.339 32.118 31.700 0.132 0.000 0.810 186 F N 2.325 122.386 119.950 0.185 0.000 2.637 186 F HA 0.319 4.842 4.527 -0.007 0.000 0.284 186 F C 0.633 176.548 175.800 0.192 0.000 1.105 186 F CA 0.478 58.665 58.000 0.312 0.000 1.356 186 F CB 0.713 39.891 39.000 0.296 0.000 1.096 186 F HN 0.304 nan 8.300 nan 0.000 0.616 187 S N -0.896 114.896 115.700 0.154 0.000 2.615 187 S HA 0.572 5.037 4.470 -0.007 0.000 0.268 187 S C -1.384 173.217 174.600 0.003 0.000 1.146 187 S CA -0.134 58.084 58.200 0.030 0.000 0.818 187 S CB 0.809 64.102 63.200 0.156 0.000 1.111 187 S HN 0.399 nan 8.310 nan 0.000 0.465 188 S N 0.977 116.619 115.700 -0.098 0.000 2.599 188 S HA 0.967 5.433 4.470 -0.007 0.000 0.287 188 S C -0.724 173.674 174.600 -0.336 0.000 1.105 188 S CA -0.315 57.757 58.200 -0.213 0.000 0.899 188 S CB 1.515 64.548 63.200 -0.278 0.000 1.100 188 S HN 1.702 nan 8.310 nan 0.000 0.482 189 A N 1.199 123.758 122.820 -0.434 0.000 2.520 189 A HA 0.767 5.083 4.320 -0.007 0.000 0.298 189 A C -1.481 175.790 177.584 -0.522 0.000 1.051 189 A CA -0.741 51.007 52.037 -0.481 0.000 0.690 189 A CB 0.752 19.577 19.000 -0.293 0.000 1.281 189 A HN 0.643 nan 8.150 nan 0.000 0.402 190 F N 1.079 120.968 119.950 -0.102 0.000 2.379 190 F HA 0.608 5.132 4.527 -0.005 0.000 0.332 190 F C 0.503 176.253 175.800 -0.083 0.000 1.096 190 F CA -0.404 57.549 58.000 -0.078 0.000 1.105 190 F CB 1.108 40.065 39.000 -0.072 0.000 1.189 190 F HN 0.394 nan 8.300 nan 0.000 0.515 191 L N 1.897 123.207 121.223 0.144 0.000 2.387 191 L HA 0.323 4.658 4.340 -0.007 0.000 0.266 191 L C 0.968 177.875 176.870 0.062 0.000 1.059 191 L CA -0.820 54.060 54.840 0.066 0.000 0.801 191 L CB 0.831 42.921 42.059 0.051 0.000 1.223 191 L HN 0.523 nan 8.230 nan 0.000 0.456 192 D N 0.782 121.199 120.400 0.029 0.000 2.158 192 D HA -0.175 4.461 4.640 -0.007 0.000 0.197 192 D C 1.494 177.800 176.300 0.009 0.000 0.995 192 D CA 1.507 55.515 54.000 0.013 0.000 0.846 192 D CB -0.151 40.653 40.800 0.007 0.000 0.941 192 D HN 0.610 nan 8.370 nan 0.000 0.456 193 N N -0.182 118.529 118.700 0.018 0.000 2.521 193 N HA -0.019 4.717 4.740 -0.007 0.000 0.188 193 N C 1.371 176.889 175.510 0.013 0.000 1.146 193 N CA 1.242 54.300 53.050 0.012 0.000 0.893 193 N CB 0.104 38.601 38.487 0.016 0.000 0.975 193 N HN 0.213 nan 8.380 nan 0.000 0.451 194 G N -0.652 108.163 108.800 0.025 0.000 2.195 194 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.246 194 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.246 194 G C -0.379 174.577 174.900 0.093 0.000 0.984 194 G CA 0.237 45.349 45.100 0.020 0.000 0.633 194 G HN 0.480 nan 8.290 nan 0.000 0.525 195 D N 0.274 120.731 120.400 0.095 0.000 2.371 195 D HA 0.544 5.180 4.640 -0.007 0.000 0.242 195 D C 1.202 177.601 176.300 0.165 0.000 1.218 195 D CA 0.674 54.738 54.000 0.107 0.000 0.945 195 D CB 0.998 41.839 40.800 0.068 0.000 1.137 195 D HN 0.890 nan 8.370 nan 0.000 0.464 196 C N -0.485 118.876 119.300 0.103 0.000 2.779 196 C HA 0.783 5.239 4.460 -0.007 0.000 0.314 196 C C -0.559 174.418 174.990 -0.022 0.000 1.231 196 C CA -1.025 57.986 59.018 -0.012 0.000 1.652 196 C CB 0.135 27.775 27.740 -0.166 0.000 2.198 196 C HN 0.465 nan 8.230 nan 0.000 0.483 197 L N 2.493 123.669 121.223 -0.078 0.000 2.295 197 L HA 0.701 5.037 4.340 -0.007 0.000 0.285 197 L C -0.487 176.356 176.870 -0.045 0.000 1.035 197 L CA -0.518 54.313 54.840 -0.014 0.000 0.806 197 L CB 1.675 43.685 42.059 -0.082 0.000 1.214 197 L HN 0.635 nan 8.230 nan 0.000 0.426 198 V N 2.475 122.415 119.914 0.043 0.000 2.409 198 V HA 0.461 4.577 4.120 -0.007 0.000 0.291 198 V C 0.397 176.553 176.094 0.104 0.000 1.020 198 V CA -0.741 61.581 62.300 0.038 0.000 0.848 198 V CB 1.590 33.432 31.823 0.032 0.000 0.990 198 V HN 0.863 nan 8.190 nan 0.000 0.430 199 A N 3.297 126.172 122.820 0.091 0.000 2.454 199 A HA 0.264 4.580 4.320 -0.007 0.000 0.260 199 A C 0.738 178.357 177.584 0.060 0.000 1.106 199 A CA -0.120 51.982 52.037 0.108 0.000 0.780 199 A CB -0.042 19.048 19.000 0.149 0.000 1.044 199 A HN 0.981 nan 8.150 nan 0.000 0.498 200 C N 3.058 122.349 119.300 -0.015 0.000 2.688 200 C HA 0.506 4.962 4.460 -0.007 0.000 0.297 200 C C 1.832 176.613 174.990 -0.349 0.000 1.308 200 C CA 0.164 59.112 59.018 -0.116 0.000 1.726 200 C CB -1.843 25.853 27.740 -0.072 0.000 1.982 200 C HN 1.445 nan 8.230 nan 0.000 0.604 201 G N 2.225 110.652 108.800 -0.621 0.000 2.622 201 G HA2 -0.367 3.588 3.960 -0.007 0.000 0.307 201 G HA3 -0.367 3.588 3.960 -0.007 0.000 0.307 201 G C 0.640 174.965 174.900 -0.959 0.000 1.226 201 G CA 0.974 45.144 45.100 -1.551 0.000 0.997 201 G HN 0.340 nan 8.290 nan 0.000 0.551 202 D N 1.197 121.220 120.400 -0.628 0.000 2.271 202 D HA 0.085 4.720 4.640 -0.007 0.000 0.207 202 D C 2.558 178.444 176.300 -0.689 0.000 0.983 202 D CA 1.821 55.653 54.000 -0.280 0.000 0.878 202 D CB -0.640 40.123 40.800 -0.060 0.000 0.920 202 D HN 0.855 nan 8.370 nan 0.000 0.479 203 A N 0.253 122.756 122.820 -0.527 0.000 2.209 203 A HA -0.121 4.195 4.320 -0.007 0.000 0.212 203 A C 0.132 177.467 177.584 -0.416 0.000 1.158 203 A CA 0.515 52.280 52.037 -0.453 0.000 0.742 203 A CB -0.507 18.359 19.000 -0.224 0.000 0.790 203 A HN 0.341 nan 8.150 nan 0.000 0.472 204 H N -2.563 116.454 119.070 -0.090 0.000 2.903 204 H HA -0.168 4.384 4.556 -0.007 0.000 0.285 204 H C 0.249 175.542 175.328 -0.058 0.000 1.231 204 H CA 0.703 56.707 56.048 -0.073 0.000 1.135 204 H CB -2.850 26.853 29.762 -0.099 0.000 1.328 204 H HN 1.130 nan 8.280 nan 0.000 0.388 205 C N -1.564 117.742 119.300 0.011 0.000 3.321 205 C HA 0.863 5.319 4.460 -0.007 0.000 0.329 205 C C -0.324 174.724 174.990 0.096 0.000 1.394 205 C CA -0.981 58.034 59.018 -0.006 0.000 1.291 205 C CB 1.966 29.660 27.740 -0.077 0.000 1.606 205 C HN 0.404 nan 8.230 nan 0.000 0.463 206 F N 0.682 120.619 119.950 -0.022 0.000 2.620 206 F HA 0.931 5.454 4.527 -0.007 0.000 0.320 206 F C -0.457 175.334 175.800 -0.016 0.000 1.069 206 F CA -0.950 57.038 58.000 -0.020 0.000 0.953 206 F CB 1.181 40.180 39.000 -0.002 0.000 1.322 206 F HN 0.918 nan 8.300 nan 0.000 0.479 207 V N -0.594 119.447 119.914 0.212 0.000 3.001 207 V HA 0.611 4.727 4.120 -0.007 0.000 0.314 207 V C -1.155 175.042 176.094 0.172 0.000 1.099 207 V CA -0.846 61.508 62.300 0.092 0.000 0.989 207 V CB 1.613 33.458 31.823 0.037 0.000 1.040 207 V HN 1.121 nan 8.190 nan 0.000 0.434 208 Q N 2.016 121.878 119.800 0.105 0.000 2.307 208 Q HA 0.663 4.998 4.340 -0.007 0.000 0.262 208 Q C -1.636 174.396 176.000 0.053 0.000 0.961 208 Q CA -0.685 55.175 55.803 0.095 0.000 0.882 208 Q CB 1.746 30.540 28.738 0.093 0.000 1.264 208 Q HN 0.873 nan 8.270 nan 0.000 0.446 209 L N 3.814 125.065 121.223 0.047 0.000 2.307 209 L HA 0.410 4.745 4.340 -0.007 0.000 0.284 209 L C 0.211 177.105 176.870 0.040 0.000 1.023 209 L CA -0.814 54.047 54.840 0.035 0.000 0.810 209 L CB 1.511 43.588 42.059 0.030 0.000 1.231 209 L HN 0.694 nan 8.230 nan 0.000 0.423 210 N N 2.241 120.959 118.700 0.030 0.000 2.497 210 N HA -0.009 4.727 4.740 -0.007 0.000 0.268 210 N C 0.799 176.327 175.510 0.030 0.000 1.171 210 N CA -0.416 52.651 53.050 0.028 0.000 0.948 210 N CB 1.360 39.858 38.487 0.017 0.000 1.069 210 N HN 0.557 nan 8.380 nan 0.000 0.460 211 L N 5.617 126.860 121.223 0.033 0.000 1.956 211 L HA -0.214 4.121 4.340 -0.007 0.000 0.216 211 L C 2.573 179.449 176.870 0.010 0.000 1.073 211 L CA 2.894 57.751 54.840 0.028 0.000 0.762 211 L CB -1.302 40.767 42.059 0.017 0.000 0.889 211 L HN 0.819 nan 8.230 nan 0.000 0.433 212 E N -0.866 119.336 120.200 0.003 0.000 2.031 212 E HA -0.219 4.126 4.350 -0.007 0.000 0.193 212 E C 2.221 178.820 176.600 -0.002 0.000 0.994 212 E CA 2.050 58.447 56.400 -0.004 0.000 0.800 212 E CB -1.380 28.316 29.700 -0.006 0.000 0.752 212 E HN 0.791 nan 8.360 nan 0.000 0.447 213 S N -0.794 114.908 115.700 0.002 0.000 2.501 213 S HA -0.003 4.463 4.470 -0.007 0.000 0.220 213 S C 1.184 175.786 174.600 0.003 0.000 0.997 213 S CA 0.754 58.955 58.200 0.001 0.000 0.919 213 S CB -0.182 63.019 63.200 0.002 0.000 0.778 213 S HN 0.674 nan 8.310 nan 0.000 0.523 214 N N 1.070 119.774 118.700 0.008 0.000 2.725 214 N HA -0.205 4.531 4.740 -0.007 0.000 0.249 214 N C -0.111 175.404 175.510 0.009 0.000 1.103 214 N CA 0.567 53.623 53.050 0.010 0.000 0.707 214 N CB -0.782 37.708 38.487 0.005 0.000 1.043 214 N HN 0.720 nan 8.380 nan 0.000 0.553 215 R N 0.001 120.506 120.500 0.010 0.000 2.787 215 R HA 0.652 4.988 4.340 -0.007 0.000 0.271 215 R C 0.105 176.411 176.300 0.010 0.000 0.993 215 R CA -0.526 55.579 56.100 0.008 0.000 0.993 215 R CB 0.301 30.604 30.300 0.005 0.000 1.155 215 R HN 0.227 nan 8.270 nan 0.000 0.486 216 I N 3.092 123.667 120.570 0.007 0.000 2.505 216 I HA 0.081 4.246 4.170 -0.007 0.000 0.287 216 I C 1.469 177.589 176.117 0.004 0.000 1.104 216 I CA -0.020 61.284 61.300 0.007 0.000 1.387 216 I CB 1.565 39.565 38.000 0.000 0.000 1.404 216 I HN 0.741 nan 8.210 nan 0.000 0.528 217 V N 2.974 122.892 119.914 0.008 0.000 3.643 217 V HA 0.385 4.501 4.120 -0.007 0.000 0.280 217 V C 0.596 176.690 176.094 -0.001 0.000 1.351 217 V CA -0.032 62.271 62.300 0.005 0.000 1.073 217 V CB -0.304 31.526 31.823 0.012 0.000 0.863 217 V HN 0.852 nan 8.190 nan 0.000 0.436 218 R N 0.451 120.946 120.500 -0.007 0.000 2.644 218 R HA 0.543 4.878 4.340 -0.007 0.000 0.257 218 R C -1.487 174.776 176.300 -0.061 0.000 1.082 218 R CA -0.587 55.494 56.100 -0.031 0.000 0.927 218 R CB 1.846 32.133 30.300 -0.022 0.000 1.258 218 R HN 0.382 nan 8.270 nan 0.000 0.459 219 R N 2.070 122.510 120.500 -0.100 0.000 2.514 219 R HA 0.573 4.908 4.340 -0.007 0.000 0.301 219 R C -1.034 175.116 176.300 -0.250 0.000 0.962 219 R CA -0.925 55.083 56.100 -0.155 0.000 0.882 219 R CB 2.395 32.631 30.300 -0.105 0.000 1.143 219 R HN 0.173 nan 8.270 nan 0.000 0.452 220 V N 3.521 123.158 119.914 -0.462 0.000 2.444 220 V HA 0.313 4.429 4.120 -0.007 0.000 0.294 220 V C -0.635 175.184 176.094 -0.459 0.000 1.022 220 V CA -0.914 61.039 62.300 -0.579 0.000 0.850 220 V CB 1.215 32.353 31.823 -1.141 0.000 0.992 220 V HN 0.930 nan 8.190 nan 0.000 0.426 221 N N 3.927 122.483 118.700 -0.240 0.000 3.091 221 N HA 0.651 5.387 4.740 -0.007 0.000 0.329 221 N C 0.920 176.382 175.510 -0.080 0.000 1.430 221 N CA -0.227 52.744 53.050 -0.132 0.000 0.755 221 N CB 1.193 39.629 38.487 -0.085 0.000 1.626 221 N HN 0.417 nan 8.380 nan 0.000 0.614 222 A N -0.611 122.179 122.820 -0.050 0.000 2.070 222 A HA -0.140 4.175 4.320 -0.007 0.000 0.220 222 A C 1.300 178.862 177.584 -0.035 0.000 1.159 222 A CA 1.196 53.211 52.037 -0.038 0.000 0.656 222 A CB -0.977 17.983 19.000 -0.067 0.000 0.800 222 A HN 0.656 nan 8.150 nan 0.000 0.453 223 N N 0.629 119.302 118.700 -0.045 0.000 2.459 223 N HA -0.073 4.663 4.740 -0.007 0.000 0.181 223 N C 0.454 175.945 175.510 -0.032 0.000 1.046 223 N CA 1.089 54.117 53.050 -0.036 0.000 0.904 223 N CB -0.164 38.300 38.487 -0.039 0.000 0.964 223 N HN 0.510 nan 8.380 nan 0.000 0.444 224 D N -0.070 120.304 120.400 -0.043 0.000 2.350 224 D HA 0.149 4.785 4.640 -0.007 0.000 0.213 224 D C 0.441 176.735 176.300 -0.011 0.000 1.031 224 D CA 0.229 54.205 54.000 -0.039 0.000 0.861 224 D CB 1.297 42.050 40.800 -0.079 0.000 0.926 224 D HN 0.244 nan 8.370 nan 0.000 0.520 225 I N 1.142 121.713 120.570 0.003 0.000 2.603 225 I HA 0.142 4.308 4.170 -0.007 0.000 0.300 225 I C -0.053 176.082 176.117 0.030 0.000 1.017 225 I CA -0.749 60.571 61.300 0.035 0.000 1.098 225 I CB 2.346 40.385 38.000 0.064 0.000 1.279 225 I HN -0.375 nan 8.210 nan 0.000 0.437 226 E N 4.120 124.344 120.200 0.039 0.000 2.073 226 E HA 0.454 4.799 4.350 -0.007 0.000 0.269 226 E C 0.410 177.037 176.600 0.045 0.000 0.917 226 E CA -0.161 56.260 56.400 0.035 0.000 0.757 226 E CB 1.558 31.276 29.700 0.030 0.000 1.111 226 E HN 0.950 nan 8.360 nan 0.000 0.410 227 G N 1.472 110.298 108.800 0.044 0.000 2.234 227 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.153 227 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.153 227 G C -0.487 174.452 174.900 0.065 0.000 1.013 227 G CA -0.018 45.111 45.100 0.049 0.000 0.712 227 G HN 0.461 nan 8.290 nan 0.000 0.491 228 V N 0.434 120.392 119.914 0.072 0.000 2.817 228 V HA 0.688 4.804 4.120 -0.007 0.000 0.303 228 V C -0.538 175.595 176.094 0.064 0.000 1.151 228 V CA -0.373 61.989 62.300 0.102 0.000 0.929 228 V CB 1.883 33.777 31.823 0.119 0.000 1.030 228 V HN 0.495 nan 8.190 nan 0.000 0.427 229 Q N 5.375 125.215 119.800 0.068 0.000 2.288 229 Q HA 0.502 4.838 4.340 -0.007 0.000 0.258 229 Q C -1.220 174.663 176.000 -0.196 0.000 0.957 229 Q CA -0.433 55.284 55.803 -0.143 0.000 0.919 229 Q CB 1.122 29.683 28.738 -0.295 0.000 1.185 229 Q HN 0.794 nan 8.270 nan 0.000 0.408 230 L N 5.388 126.481 121.223 -0.217 0.000 2.290 230 L HA 0.218 4.553 4.340 -0.007 0.000 0.284 230 L C -0.049 176.650 176.870 -0.285 0.000 1.078 230 L CA -0.307 54.484 54.840 -0.082 0.000 0.815 230 L CB 0.315 42.398 42.059 0.040 0.000 1.162 230 L HN 0.756 nan 8.230 nan 0.000 0.435 231 F N 1.976 121.975 119.950 0.082 0.000 2.506 231 F HA 0.205 4.727 4.527 -0.007 0.000 0.215 231 F C 0.419 176.456 175.800 0.394 0.000 1.168 231 F CA 0.165 58.263 58.000 0.162 0.000 0.942 231 F CB -0.068 38.970 39.000 0.063 0.000 1.083 231 F HN 0.165 nan 8.300 nan 0.000 0.661 232 F N 1.419 121.623 119.950 0.423 0.000 2.404 232 F HA 0.457 4.980 4.527 -0.007 0.000 0.358 232 F C -0.489 175.414 175.800 0.171 0.000 1.120 232 F CA -1.163 57.002 58.000 0.274 0.000 1.144 232 F CB 0.463 39.665 39.000 0.336 0.000 1.133 232 F HN -0.204 nan 8.300 nan 0.000 0.495 233 V N 8.465 128.303 119.914 -0.127 0.000 2.370 233 V HA 0.384 4.500 4.120 -0.007 0.000 0.257 233 V C 0.749 176.738 176.094 -0.174 0.000 1.064 233 V CA 0.317 62.596 62.300 -0.035 0.000 0.975 233 V CB -0.649 31.192 31.823 0.029 0.000 1.067 233 V HN 0.990 nan 8.190 nan 0.000 0.485 234 A N 4.358 127.145 122.820 -0.055 0.000 3.623 234 A HA 0.438 4.754 4.320 -0.007 0.000 0.157 234 A C 0.527 178.080 177.584 -0.051 0.000 1.850 234 A CA -0.338 51.420 52.037 -0.465 0.000 1.186 234 A CB -0.039 18.592 19.000 -0.615 0.000 1.824 234 A HN 0.648 nan 8.150 nan 0.000 0.710 235 Q N -0.247 119.628 119.800 0.126 0.000 2.361 235 Q HA 0.380 4.716 4.340 -0.007 0.000 0.276 235 Q C -1.391 174.726 176.000 0.195 0.000 1.022 235 Q CA 0.248 56.249 55.803 0.332 0.000 0.898 235 Q CB 0.139 29.113 28.738 0.392 0.000 1.246 235 Q HN 0.476 nan 8.270 nan 0.000 0.410 236 L N 4.155 125.458 121.223 0.133 0.000 2.322 236 L HA 0.490 4.826 4.340 -0.007 0.000 0.281 236 L C -0.856 176.079 176.870 0.110 0.000 1.014 236 L CA -0.663 54.197 54.840 0.033 0.000 0.815 236 L CB 1.061 43.005 42.059 -0.192 0.000 1.247 236 L HN 0.623 nan 8.230 nan 0.000 0.421 237 F N 4.868 124.852 119.950 0.057 0.000 2.532 237 F HA 0.494 5.016 4.527 -0.007 0.000 0.365 237 F C -2.379 173.432 175.800 0.019 0.000 1.112 237 F CA -2.283 55.773 58.000 0.094 0.000 1.082 237 F CB 1.542 40.684 39.000 0.237 0.000 1.319 237 F HN 0.214 nan 8.300 nan 0.000 0.457 238 P HA 0.210 nan 4.420 nan 0.000 0.268 238 P C -0.872 176.428 177.300 -0.000 0.000 1.205 238 P CA 0.231 63.280 63.100 -0.085 0.000 0.771 238 P CB 0.821 32.442 31.700 -0.132 0.000 0.858 239 L N 1.915 123.132 121.223 -0.011 0.000 2.330 239 L HA 0.233 4.569 4.340 -0.007 0.000 0.271 239 L C 1.777 178.641 176.870 -0.010 0.000 1.013 239 L CA -0.624 54.214 54.840 -0.004 0.000 0.816 239 L CB 1.513 43.500 42.059 -0.121 0.000 1.287 239 L HN 0.145 nan 8.230 nan 0.000 0.435 240 Q N 0.431 120.236 119.800 0.008 0.000 2.181 240 Q HA -0.158 4.177 4.340 -0.007 0.000 0.205 240 Q C 1.482 177.478 176.000 -0.006 0.000 0.980 240 Q CA 1.740 57.547 55.803 0.006 0.000 0.862 240 Q CB -0.697 28.050 28.738 0.014 0.000 0.905 240 Q HN 0.872 nan 8.270 nan 0.000 0.429 241 N N -0.654 118.035 118.700 -0.018 0.000 2.521 241 N HA 0.139 4.875 4.740 -0.007 0.000 0.188 241 N C 1.106 176.607 175.510 -0.015 0.000 1.146 241 N CA 0.983 54.022 53.050 -0.019 0.000 0.893 241 N CB 0.090 38.560 38.487 -0.028 0.000 0.975 241 N HN 0.390 nan 8.380 nan 0.000 0.451 242 G N -2.402 106.389 108.800 -0.015 0.000 2.194 242 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.236 242 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.236 242 G C 0.407 175.303 174.900 -0.008 0.000 0.987 242 G CA -0.044 45.054 45.100 -0.004 0.000 0.635 242 G HN 0.796 nan 8.290 nan 0.000 0.520 243 G N -0.907 107.873 108.800 -0.032 0.000 2.525 243 G HA2 0.742 4.698 3.960 -0.007 0.000 0.287 243 G HA3 0.742 4.698 3.960 -0.007 0.000 0.287 243 G C -0.770 174.087 174.900 -0.072 0.000 1.350 243 G CA -0.038 45.034 45.100 -0.047 0.000 1.039 243 G HN 1.239 nan 8.290 nan 0.000 0.513 244 L N -1.575 119.593 121.223 -0.092 0.000 2.565 244 L HA 0.480 4.815 4.340 -0.007 0.000 0.261 244 L C -1.811 175.032 176.870 -0.045 0.000 0.932 244 L CA -0.891 53.906 54.840 -0.072 0.000 0.878 244 L CB 1.630 43.667 42.059 -0.038 0.000 1.333 244 L HN 0.480 nan 8.230 nan 0.000 0.409 245 Y N 5.132 125.513 120.300 0.135 0.000 2.319 245 Y HA 0.603 5.149 4.550 -0.007 0.000 0.328 245 Y C 0.149 176.115 175.900 0.110 0.000 1.133 245 Y CA -0.297 57.892 58.100 0.148 0.000 1.265 245 Y CB 0.908 39.465 38.460 0.160 0.000 1.218 245 Y HN 0.355 nan 8.280 nan 0.000 0.508 246 I N 2.976 123.718 120.570 0.286 0.000 2.447 246 I HA 0.269 4.435 4.170 -0.007 0.000 0.287 246 I C -1.000 175.231 176.117 0.190 0.000 1.023 246 I CA -0.589 60.820 61.300 0.181 0.000 1.083 246 I CB 1.329 39.421 38.000 0.154 0.000 1.245 246 I HN 0.499 nan 8.210 nan 0.000 0.434 247 C N 4.378 123.778 119.300 0.168 0.000 2.442 247 C HA 0.182 4.638 4.460 -0.007 0.000 0.362 247 C C 0.898 176.001 174.990 0.188 0.000 1.242 247 C CA -0.355 58.759 59.018 0.160 0.000 1.741 247 C CB -1.083 26.746 27.740 0.147 0.000 2.378 247 C HN 0.633 nan 8.230 nan 0.000 0.549 248 N N 2.513 121.332 118.700 0.199 0.000 3.105 248 N HA 0.163 4.899 4.740 -0.007 0.000 0.256 248 N C -0.779 174.887 175.510 0.260 0.000 1.174 248 N CA -0.393 52.806 53.050 0.247 0.000 1.030 248 N CB 0.076 38.695 38.487 0.220 0.000 1.305 248 N HN 0.780 nan 8.380 nan 0.000 0.509 249 W N 2.182 123.554 121.300 0.119 0.000 2.287 249 W HA 0.219 4.875 4.660 -0.007 0.000 0.313 249 W C 0.489 177.016 176.519 0.014 0.000 1.267 249 W CA -0.177 57.178 57.345 0.016 0.000 1.201 249 W CB 0.875 30.291 29.460 -0.074 0.000 1.196 249 W HN 0.430 nan 8.180 nan 0.000 0.536 250 Q N 3.575 122.988 119.800 -0.645 0.000 2.198 250 Q HA 0.146 4.482 4.340 -0.007 0.000 0.209 250 Q C 1.765 177.267 176.000 -0.830 0.000 0.848 250 Q CA 0.146 55.551 55.803 -0.664 0.000 0.974 250 Q CB 0.913 29.231 28.738 -0.700 0.000 1.115 250 Q HN 0.846 nan 8.270 nan 0.000 0.494 251 G N -0.727 107.100 108.800 -1.621 0.000 2.744 251 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.211 251 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.211 251 G C 0.683 175.363 174.900 -0.366 0.000 1.143 251 G CA 0.269 44.591 45.100 -1.298 0.000 0.788 251 G HN 0.447 nan 8.290 nan 0.000 0.534 252 H N -1.296 117.680 119.070 -0.157 0.000 2.594 252 H HA 0.169 4.721 4.556 -0.007 0.000 0.279 252 H C -0.545 174.840 175.328 0.096 0.000 1.042 252 H CA -0.448 55.666 56.048 0.111 0.000 1.177 252 H CB 0.981 30.932 29.762 0.314 0.000 1.524 252 H HN 0.144 nan 8.280 nan 0.000 0.537 253 D N 0.073 120.544 120.400 0.119 0.000 2.542 253 D HA 0.159 4.794 4.640 -0.007 0.000 0.252 253 D C 1.201 177.500 176.300 -0.003 0.000 1.222 253 D CA -0.215 53.856 54.000 0.117 0.000 0.895 253 D CB 0.779 41.748 40.800 0.282 0.000 1.207 253 D HN 0.273 nan 8.370 nan 0.000 0.558 254 R N 2.931 123.443 120.500 0.020 0.000 2.193 254 R HA -0.098 4.238 4.340 -0.007 0.000 0.229 254 R C 1.286 177.583 176.300 -0.005 0.000 1.110 254 R CA 1.248 57.344 56.100 -0.007 0.000 0.988 254 R CB -0.715 29.592 30.300 0.011 0.000 0.871 254 R HN 0.467 nan 8.270 nan 0.000 0.458 255 E N 0.004 120.222 120.200 0.030 0.000 2.285 255 E HA 0.086 4.432 4.350 -0.007 0.000 0.194 255 E C 2.347 178.976 176.600 0.049 0.000 0.997 255 E CA 1.000 57.433 56.400 0.055 0.000 0.845 255 E CB -0.196 29.561 29.700 0.095 0.000 0.782 255 E HN 0.629 nan 8.360 nan 0.000 0.491 256 A N 1.137 123.913 122.820 -0.072 0.000 1.933 256 A HA -0.078 4.237 4.320 -0.007 0.000 0.218 256 A C 2.436 179.963 177.584 -0.095 0.000 1.175 256 A CA 1.728 53.605 52.037 -0.268 0.000 0.628 256 A CB -0.989 17.470 19.000 -0.903 0.000 0.814 256 A HN 0.320 nan 8.150 nan 0.000 0.444 257 G N -0.514 108.214 108.800 -0.121 0.000 2.509 257 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.218 257 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.218 257 G C 1.494 176.364 174.900 -0.050 0.000 1.124 257 G CA 0.898 45.939 45.100 -0.097 0.000 0.776 257 G HN 0.611 nan 8.290 nan 0.000 0.547 258 K N 0.007 120.401 120.400 -0.010 0.000 2.418 258 K HA 0.152 4.468 4.320 -0.007 0.000 0.195 258 K C 1.389 177.985 176.600 -0.005 0.000 1.035 258 K CA 0.306 56.592 56.287 -0.002 0.000 1.003 258 K CB 0.456 32.968 32.500 0.020 0.000 0.793 258 K HN 0.270 nan 8.250 nan 0.000 0.494 259 G N 0.759 109.563 108.800 0.007 0.000 2.932 259 G HA2 0.353 4.309 3.960 -0.007 0.000 0.283 259 G HA3 0.353 4.309 3.960 -0.007 0.000 0.283 259 G C -1.147 173.620 174.900 -0.221 0.000 1.336 259 G CA -0.679 44.345 45.100 -0.126 0.000 1.056 259 G HN -0.045 nan 8.290 nan 0.000 0.522 260 K N 1.450 121.620 120.400 -0.383 0.000 2.533 260 K HA 0.261 4.577 4.320 -0.007 0.000 0.207 260 K C -0.969 175.419 176.600 -0.353 0.000 1.052 260 K CA -0.471 55.652 56.287 -0.273 0.000 1.030 260 K CB 0.517 32.912 32.500 -0.174 0.000 1.522 260 K HN 0.410 nan 8.250 nan 0.000 0.543 261 H N 2.391 121.442 119.070 -0.031 0.000 2.488 261 H HA 0.197 4.749 4.556 -0.007 0.000 0.322 261 H C -2.351 172.960 175.328 -0.029 0.000 1.078 261 H CA -2.405 53.655 56.048 0.020 0.000 1.260 261 H CB 1.051 30.860 29.762 0.078 0.000 1.425 261 H HN 0.283 nan 8.280 nan 0.000 0.471 262 P HA 0.005 nan 4.420 nan 0.000 0.268 262 P C 0.225 177.530 177.300 0.007 0.000 1.205 262 P CA -0.207 62.895 63.100 0.004 0.000 0.771 262 P CB 1.261 32.950 31.700 -0.019 0.000 0.858 263 Q N 1.208 120.973 119.800 -0.058 0.000 2.224 263 Q HA 0.069 4.405 4.340 -0.007 0.000 0.203 263 Q C 0.457 176.447 176.000 -0.016 0.000 0.970 263 Q CA 1.320 57.089 55.803 -0.057 0.000 0.865 263 Q CB -0.242 28.430 28.738 -0.110 0.000 0.922 263 Q HN 0.372 nan 8.270 nan 0.000 0.445 264 L N -0.473 120.715 121.223 -0.058 0.000 2.526 264 L HA 0.537 4.873 4.340 -0.007 0.000 0.263 264 L C -1.478 175.399 176.870 0.012 0.000 0.943 264 L CA -1.121 53.720 54.840 0.001 0.000 0.859 264 L CB 2.098 44.129 42.059 -0.047 0.000 1.313 264 L HN -0.094 nan 8.230 nan 0.000 0.406 265 V N 0.987 120.995 119.914 0.158 0.000 2.914 265 V HA 0.732 4.848 4.120 -0.007 0.000 0.314 265 V C -0.765 175.579 176.094 0.416 0.000 1.084 265 V CA -0.631 61.798 62.300 0.215 0.000 0.963 265 V CB 1.887 33.805 31.823 0.158 0.000 1.025 265 V HN 0.937 nan 8.190 nan 0.000 0.432 266 E N 2.895 123.383 120.200 0.480 0.000 2.133 266 E HA 0.628 4.974 4.350 -0.007 0.000 0.274 266 E C -0.815 175.910 176.600 0.208 0.000 0.930 266 E CA -0.867 55.752 56.400 0.364 0.000 0.770 266 E CB 1.684 31.610 29.700 0.376 0.000 1.104 266 E HN 0.875 nan 8.360 nan 0.000 0.403 267 I N 1.219 121.866 120.570 0.129 0.000 2.525 267 I HA 0.499 4.665 4.170 -0.007 0.000 0.301 267 I C -0.068 176.084 176.117 0.058 0.000 0.992 267 I CA -1.040 60.323 61.300 0.105 0.000 1.162 267 I CB 1.389 39.463 38.000 0.124 0.000 1.332 267 I HN 0.388 nan 8.210 nan 0.000 0.458 268 D N 2.893 123.328 120.400 0.057 0.000 2.478 268 D HA 0.132 4.768 4.640 -0.007 0.000 0.269 268 D C 1.137 177.462 176.300 0.041 0.000 1.232 268 D CA -0.208 53.813 54.000 0.035 0.000 1.059 268 D CB 0.726 41.547 40.800 0.035 0.000 1.104 268 D HN 0.665 nan 8.370 nan 0.000 0.566 269 S N -1.401 114.317 115.700 0.030 0.000 2.474 269 S HA -0.146 4.320 4.470 -0.007 0.000 0.235 269 S C 1.118 175.742 174.600 0.040 0.000 0.997 269 S CA 0.666 58.887 58.200 0.035 0.000 0.949 269 S CB -0.594 62.621 63.200 0.024 0.000 0.766 269 S HN 0.581 nan 8.310 nan 0.000 0.517 270 E N 0.705 120.928 120.200 0.037 0.000 2.479 270 E HA 0.276 4.622 4.350 -0.007 0.000 0.193 270 E C 1.111 177.736 176.600 0.042 0.000 1.049 270 E CA 0.162 56.583 56.400 0.035 0.000 0.870 270 E CB -0.045 29.673 29.700 0.029 0.000 0.944 270 E HN 0.708 nan 8.360 nan 0.000 0.492 271 G N 2.019 110.853 108.800 0.057 0.000 2.132 271 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.234 271 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.234 271 G C -0.029 174.910 174.900 0.066 0.000 0.989 271 G CA -0.150 44.992 45.100 0.069 0.000 0.676 271 G HN -0.039 nan 8.290 nan 0.000 0.522 272 K N 0.632 121.069 120.400 0.061 0.000 2.201 272 K HA 0.546 4.862 4.320 -0.007 0.000 0.278 272 K C 0.586 177.233 176.600 0.079 0.000 1.027 272 K CA -0.756 55.568 56.287 0.061 0.000 0.909 272 K CB 1.932 34.463 32.500 0.051 0.000 1.062 272 K HN 0.116 nan 8.250 nan 0.000 0.465 273 V N 3.994 123.958 119.914 0.082 0.000 2.446 273 V HA -0.037 4.079 4.120 -0.007 0.000 0.276 273 V C 1.511 177.668 176.094 0.104 0.000 1.030 273 V CA -0.010 62.350 62.300 0.100 0.000 1.033 273 V CB 0.404 32.278 31.823 0.085 0.000 0.993 273 V HN 0.651 nan 8.190 nan 0.000 0.477 274 V N 1.987 121.988 119.914 0.145 0.000 3.565 274 V HA 0.425 4.540 4.120 -0.007 0.000 0.260 274 V C 0.059 176.311 176.094 0.263 0.000 1.231 274 V CA -0.071 62.326 62.300 0.161 0.000 1.100 274 V CB -0.149 31.753 31.823 0.132 0.000 0.807 274 V HN 0.763 nan 8.190 nan 0.000 0.454 275 W N 1.464 122.798 121.300 0.056 0.000 3.419 275 W HA 0.622 5.278 4.660 -0.007 0.000 0.298 275 W C -1.743 174.814 176.519 0.064 0.000 1.260 275 W CA -0.280 57.101 57.345 0.060 0.000 1.199 275 W CB 1.231 30.735 29.460 0.074 0.000 1.349 275 W HN 0.364 nan 8.180 nan 0.000 0.557 276 Q N 4.541 123.811 119.800 -0.883 0.000 2.522 276 Q HA 0.604 4.940 4.340 -0.007 0.000 0.285 276 Q C -2.035 173.273 176.000 -1.153 0.000 0.982 276 Q CA -1.160 54.141 55.803 -0.836 0.000 0.805 276 Q CB 2.329 30.876 28.738 -0.318 0.000 1.457 276 Q HN 0.608 nan 8.270 nan 0.000 0.394 277 L N 2.066 122.775 121.223 -0.857 0.000 2.282 277 L HA 0.562 4.897 4.340 -0.007 0.000 0.288 277 L C -0.556 176.137 176.870 -0.296 0.000 1.033 277 L CA -0.709 53.745 54.840 -0.643 0.000 0.807 277 L CB 1.285 42.778 42.059 -0.945 0.000 1.209 277 L HN 0.701 nan 8.230 nan 0.000 0.423 278 N N 2.814 121.465 118.700 -0.082 0.000 2.722 278 N HA 0.193 4.929 4.740 -0.007 0.000 0.242 278 N C -1.818 173.722 175.510 0.050 0.000 1.398 278 N CA -0.181 52.852 53.050 -0.027 0.000 0.755 278 N CB 0.724 39.164 38.487 -0.078 0.000 1.268 278 N HN 0.541 nan 8.380 nan 0.000 0.522 279 D N 1.710 122.189 120.400 0.130 0.000 2.296 279 D HA 0.055 4.690 4.640 -0.007 0.000 0.224 279 D C 0.460 176.738 176.300 -0.036 0.000 1.324 279 D CA -0.135 53.873 54.000 0.013 0.000 0.940 279 D CB 0.870 41.626 40.800 -0.074 0.000 1.492 279 D HN 0.529 nan 8.370 nan 0.000 0.531 280 K N 1.015 121.359 120.400 -0.093 0.000 2.486 280 K HA 0.039 4.355 4.320 -0.007 0.000 0.194 280 K C 0.784 177.277 176.600 -0.179 0.000 1.033 280 K CA 0.414 56.617 56.287 -0.139 0.000 1.004 280 K CB 0.413 32.826 32.500 -0.144 0.000 0.798 280 K HN 0.126 nan 8.250 nan 0.000 0.495 281 V N 1.503 121.307 119.914 -0.183 0.000 2.575 281 V HA -0.080 4.035 4.120 -0.007 0.000 0.242 281 V C 2.422 178.364 176.094 -0.253 0.000 1.045 281 V CA 1.318 63.505 62.300 -0.187 0.000 1.065 281 V CB -0.206 31.528 31.823 -0.149 0.000 0.717 281 V HN 0.343 nan 8.190 nan 0.000 0.467 282 K N -0.441 119.731 120.400 -0.379 0.000 2.103 282 K HA -0.037 4.279 4.320 -0.007 0.000 0.204 282 K C -0.001 176.197 176.600 -0.670 0.000 1.052 282 K CA 1.001 56.934 56.287 -0.589 0.000 0.945 282 K CB 0.092 32.040 32.500 -0.920 0.000 0.722 282 K HN 0.348 nan 8.250 nan 0.000 0.443 283 F N 0.313 120.121 119.950 -0.237 0.000 2.458 283 F HA 0.400 4.923 4.527 -0.007 0.000 0.336 283 F C 0.910 176.239 175.800 -0.783 0.000 1.114 283 F CA -1.177 56.560 58.000 -0.438 0.000 0.987 283 F CB 1.316 40.126 39.000 -0.316 0.000 1.130 283 F HN -0.040 nan 8.300 nan 0.000 0.458 287 S N 1.461 117.325 115.700 0.275 0.000 2.632 287 S HA 0.256 4.722 4.470 -0.007 0.000 0.237 287 S C 0.274 174.975 174.600 0.169 0.000 1.037 287 S CA -0.078 58.154 58.200 0.053 0.000 1.009 287 S CB 0.957 63.985 63.200 -0.287 0.000 0.974 287 S HN 0.685 nan 8.310 nan 0.000 0.544 288 T N 0.802 115.499 114.554 0.239 0.000 2.923 288 T HA 0.723 5.069 4.350 -0.007 0.000 0.311 288 T C -1.857 172.957 174.700 0.191 0.000 1.183 288 T CA -0.609 61.648 62.100 0.261 0.000 1.020 288 T CB 1.713 70.749 68.868 0.280 0.000 1.165 288 T HN 0.399 nan 8.240 nan 0.000 0.482 289 I N 2.604 123.272 120.570 0.164 0.000 2.827 289 I HA 0.758 4.924 4.170 -0.007 0.000 0.298 289 I C -1.635 174.470 176.117 -0.021 0.000 1.235 289 I CA -0.562 60.760 61.300 0.037 0.000 1.021 289 I CB 1.950 39.920 38.000 -0.049 0.000 1.259 289 I HN 0.887 nan 8.210 nan 0.000 0.427 290 C N 7.220 126.431 119.300 -0.148 0.000 2.701 290 C HA 0.616 5.071 4.460 -0.007 0.000 0.336 290 C C -2.718 172.088 174.990 -0.307 0.000 1.123 290 C CA -1.268 57.594 59.018 -0.261 0.000 1.326 290 C CB 2.152 29.879 27.740 -0.021 0.000 1.833 290 C HN 0.541 nan 8.230 nan 0.000 0.473 291 P HA 0.368 nan 4.420 nan 0.000 0.266 291 P C -0.840 176.399 177.300 -0.103 0.000 1.195 291 P CA 0.338 63.312 63.100 -0.210 0.000 0.768 291 P CB 0.427 32.033 31.700 -0.156 0.000 0.838 292 I N 2.079 122.611 120.570 -0.064 0.000 2.769 292 I HA 0.330 4.496 4.170 -0.007 0.000 0.298 292 I C 1.459 177.545 176.117 -0.051 0.000 1.128 292 I CA -1.376 59.885 61.300 -0.065 0.000 1.031 292 I CB 2.083 40.019 38.000 -0.107 0.000 1.235 292 I HN 0.293 nan 8.210 nan 0.000 0.423 293 R N 3.430 123.884 120.500 -0.076 0.000 2.127 293 R HA -0.034 4.302 4.340 -0.007 0.000 0.238 293 R C 0.426 176.628 176.300 -0.163 0.000 1.134 293 R CA 1.299 57.351 56.100 -0.081 0.000 0.975 293 R CB -0.139 30.115 30.300 -0.077 0.000 0.865 293 R HN 0.576 nan 8.270 nan 0.000 0.447 294 E N 0.000 120.044 120.200 -0.260 0.000 2.725 294 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 294 E CA 0.000 56.114 56.400 -0.476 0.000 0.976 294 E CB 0.000 29.495 29.700 -0.342 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440