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 2z4h_1_B DATA FIRST_RESID 21 DATA SEQUENCE MPQSWRGVLP CADCEGIETS LFLEKDGTWV MNERYLGARE EPSSFASYGT DATA SEQUENCE WARTADKLVL TDSKGEKSYY RAKGDALEML DREGNPIESQ FNYTLEAAQS DATA SEQUENCE SLPMTPMTLR GMYFYMADAA TFTDcATGKR FMVANNAELE RSYLAARGHS DATA SEQUENCE EKPVLLSVEG HFTLEGNPDT GAPTKVLAPD TAGKFYPNQD cSSL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.332 176.300 0.054 0.000 1.140 21 M CA 0.000 55.349 55.300 0.082 0.000 0.988 21 M CB 0.000 32.632 32.600 0.053 0.000 1.302 22 P HA 0.051 nan 4.420 nan 0.000 0.270 22 P C -0.909 176.290 177.300 -0.168 0.000 1.221 22 P CA 0.167 63.136 63.100 -0.219 0.000 0.788 22 P CB 0.394 31.769 31.700 -0.541 0.000 0.904 23 Q N -1.000 118.669 119.800 -0.219 0.000 2.155 23 Q HA 0.301 4.637 4.340 -0.007 0.000 0.220 23 Q C -0.162 175.716 176.000 -0.204 0.000 0.819 23 Q CA -0.497 55.258 55.803 -0.079 0.000 1.032 23 Q CB 0.395 29.153 28.738 0.033 0.000 1.151 23 Q HN 0.238 nan 8.270 nan 0.000 0.487 24 S N 0.451 115.772 115.700 -0.631 0.000 2.707 24 S HA 0.648 5.114 4.470 -0.007 0.000 0.303 24 S C -2.019 172.022 174.600 -0.932 0.000 1.132 24 S CA -0.568 57.221 58.200 -0.686 0.000 1.046 24 S CB 0.514 63.463 63.200 -0.418 0.000 1.004 24 S HN 0.404 nan 8.310 nan 0.000 0.483 25 W N 2.642 123.642 121.300 -0.500 0.000 3.033 25 W HA 0.690 5.349 4.660 -0.002 0.000 0.336 25 W C -0.129 176.198 176.519 -0.320 0.000 1.173 25 W CA -0.863 56.278 57.345 -0.341 0.000 1.185 25 W CB 1.265 30.540 29.460 -0.309 0.000 1.425 25 W HN 0.566 nan 8.180 nan 0.000 0.536 26 R N 1.100 121.617 120.500 0.029 0.000 2.673 26 R HA 0.818 5.154 4.340 -0.007 0.000 0.281 26 R C -0.430 175.882 176.300 0.020 0.000 0.991 26 R CA -0.511 55.580 56.100 -0.014 0.000 0.896 26 R CB 1.926 32.201 30.300 -0.041 0.000 1.201 26 R HN 0.841 nan 8.270 nan 0.000 0.457 27 G N 0.990 109.796 108.800 0.010 0.000 2.349 27 G HA2 0.323 4.279 3.960 -0.007 0.000 0.294 27 G HA3 0.323 4.279 3.960 -0.007 0.000 0.294 27 G C -1.925 172.984 174.900 0.014 0.000 1.380 27 G CA -0.568 44.542 45.100 0.016 0.000 0.811 27 G HN 0.381 nan 8.290 nan 0.000 0.519 28 V N 0.958 120.882 119.914 0.016 0.000 2.370 28 V HA 0.583 4.699 4.120 -0.007 0.000 0.283 28 V C 0.240 176.353 176.094 0.031 0.000 1.023 28 V CA -0.471 61.842 62.300 0.022 0.000 0.857 28 V CB 0.898 32.730 31.823 0.014 0.000 0.985 28 V HN 0.597 nan 8.190 nan 0.000 0.443 29 L N 6.472 127.723 121.223 0.048 0.000 2.358 29 L HA 0.592 4.928 4.340 -0.007 0.000 0.268 29 L C -2.115 174.796 176.870 0.068 0.000 1.032 29 L CA -2.082 52.790 54.840 0.053 0.000 0.805 29 L CB 1.805 43.907 42.059 0.072 0.000 1.253 29 L HN 0.400 nan 8.230 nan 0.000 0.452 30 P HA -0.025 nan 4.420 nan 0.000 0.268 30 P C -1.061 176.303 177.300 0.108 0.000 1.205 30 P CA -0.211 62.930 63.100 0.068 0.000 0.771 30 P CB 1.025 32.750 31.700 0.042 0.000 0.858 31 C N 2.909 122.272 119.300 0.104 0.000 2.396 31 C HA 0.611 5.067 4.460 -0.007 0.000 0.321 31 C C 1.737 176.764 174.990 0.062 0.000 1.233 31 C CA 0.055 59.145 59.018 0.120 0.000 1.440 31 C CB 0.259 28.084 27.740 0.141 0.000 2.110 31 C HN 0.763 nan 8.230 nan 0.000 0.473 32 A N 3.449 126.293 122.820 0.040 0.000 1.841 32 A HA -0.077 4.239 4.320 -0.007 0.000 0.214 32 A C 1.428 179.010 177.584 -0.003 0.000 1.195 32 A CA 2.156 54.202 52.037 0.015 0.000 0.611 32 A CB -0.352 18.650 19.000 0.003 0.000 0.835 32 A HN 0.960 nan 8.150 nan 0.000 0.443 33 D N -1.146 119.232 120.400 -0.036 0.000 2.722 33 D HA 0.279 4.915 4.640 -0.007 0.000 0.239 33 D C 0.157 176.435 176.300 -0.038 0.000 1.249 33 D CA 0.168 54.141 54.000 -0.045 0.000 0.830 33 D CB -0.972 39.781 40.800 -0.077 0.000 1.025 33 D HN 0.633 nan 8.370 nan 0.000 0.486 34 C N -2.668 116.631 119.300 -0.001 0.000 3.253 34 C HA 0.426 4.882 4.460 -0.007 0.000 0.362 34 C C 1.000 176.023 174.990 0.056 0.000 1.487 34 C CA -0.787 58.246 59.018 0.026 0.000 1.179 34 C CB 0.881 28.636 27.740 0.026 0.000 1.660 34 C HN 0.098 nan 8.230 nan 0.000 0.438 35 E N 0.953 121.192 120.200 0.065 0.000 2.472 35 E HA 0.393 4.739 4.350 -0.007 0.000 0.200 35 E C 1.057 177.699 176.600 0.070 0.000 1.046 35 E CA 1.219 57.658 56.400 0.064 0.000 0.871 35 E CB -0.045 29.689 29.700 0.056 0.000 0.806 35 E HN 1.366 nan 8.360 nan 0.000 0.533 36 G N 0.430 109.290 108.800 0.100 0.000 2.346 36 G HA2 0.080 4.036 3.960 -0.007 0.000 0.294 36 G HA3 0.080 4.036 3.960 -0.007 0.000 0.294 36 G C -1.585 173.416 174.900 0.168 0.000 1.294 36 G CA -1.051 44.117 45.100 0.113 0.000 0.962 36 G HN 0.043 nan 8.290 nan 0.000 0.508 37 I N 0.598 121.249 120.570 0.136 0.000 2.468 37 I HA 0.275 4.441 4.170 -0.007 0.000 0.284 37 I C -0.342 175.797 176.117 0.037 0.000 1.038 37 I CA -0.768 60.602 61.300 0.118 0.000 1.083 37 I CB 1.893 39.974 38.000 0.135 0.000 1.223 37 I HN 0.325 nan 8.210 nan 0.000 0.443 38 E N 4.811 125.019 120.200 0.013 0.000 2.341 38 E HA 0.141 4.487 4.350 -0.007 0.000 0.256 38 E C -0.579 175.996 176.600 -0.042 0.000 1.125 38 E CA 0.382 56.777 56.400 -0.008 0.000 0.939 38 E CB 0.618 30.315 29.700 -0.006 0.000 0.991 38 E HN 0.437 nan 8.360 nan 0.000 0.458 39 T N 2.161 116.700 114.554 -0.025 0.000 2.888 39 T HA 0.455 4.801 4.350 -0.007 0.000 0.284 39 T C -0.416 174.269 174.700 -0.025 0.000 1.017 39 T CA -0.558 61.520 62.100 -0.036 0.000 1.022 39 T CB 1.219 70.077 68.868 -0.017 0.000 1.013 39 T HN 0.120 nan 8.240 nan 0.000 0.465 40 S N 2.296 117.989 115.700 -0.011 0.000 2.756 40 S HA 0.476 4.942 4.470 -0.007 0.000 0.303 40 S C -0.837 173.723 174.600 -0.065 0.000 1.135 40 S CA -0.624 57.548 58.200 -0.047 0.000 1.066 40 S CB 0.596 63.862 63.200 0.110 0.000 1.008 40 S HN 0.530 nan 8.310 nan 0.000 0.482 41 L N 3.720 124.818 121.223 -0.209 0.000 2.325 41 L HA 0.641 4.977 4.340 -0.007 0.000 0.279 41 L C -1.597 175.080 176.870 -0.323 0.000 1.054 41 L CA -0.624 54.131 54.840 -0.142 0.000 0.804 41 L CB 0.838 42.741 42.059 -0.259 0.000 1.200 41 L HN 0.599 nan 8.230 nan 0.000 0.436 42 F N 4.814 124.864 119.950 0.166 0.000 2.610 42 F HA 0.335 4.861 4.527 -0.002 0.000 0.355 42 F C -0.350 175.567 175.800 0.195 0.000 1.140 42 F CA -0.424 57.672 58.000 0.160 0.000 1.037 42 F CB 1.176 40.258 39.000 0.137 0.000 1.287 42 F HN 0.165 nan 8.300 nan 0.000 0.457 43 L N 4.473 125.813 121.223 0.196 0.000 2.328 43 L HA 0.305 4.641 4.340 -0.007 0.000 0.280 43 L C 0.220 177.232 176.870 0.236 0.000 1.111 43 L CA -0.581 54.266 54.840 0.013 0.000 0.909 43 L CB -0.114 41.616 42.059 -0.547 0.000 1.277 43 L HN 0.428 nan 8.230 nan 0.000 0.433 44 E N 1.759 122.235 120.200 0.459 0.000 2.418 44 E HA -0.048 4.298 4.350 -0.007 0.000 0.261 44 E C 0.673 177.567 176.600 0.490 0.000 1.070 44 E CA -0.106 56.528 56.400 0.390 0.000 0.931 44 E CB 1.126 31.010 29.700 0.307 0.000 0.954 44 E HN 0.204 nan 8.360 nan 0.000 0.439 45 K N 1.279 121.870 120.400 0.317 0.000 2.217 45 K HA -0.110 4.206 4.320 -0.007 0.000 0.202 45 K C 0.644 177.376 176.600 0.220 0.000 1.051 45 K CA 1.002 57.470 56.287 0.301 0.000 0.952 45 K CB -0.148 32.461 32.500 0.182 0.000 0.736 45 K HN 0.447 nan 8.250 nan 0.000 0.453 46 D N -1.209 119.289 120.400 0.164 0.000 2.368 46 D HA 0.023 4.659 4.640 -0.007 0.000 0.250 46 D C 0.989 177.296 176.300 0.012 0.000 1.142 46 D CA 0.802 54.847 54.000 0.075 0.000 0.925 46 D CB -0.418 40.418 40.800 0.060 0.000 0.896 46 D HN 0.258 nan 8.370 nan 0.000 0.525 47 G N -0.626 108.173 108.800 -0.001 0.000 2.205 47 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.261 47 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.261 47 G C 0.554 175.245 174.900 -0.349 0.000 0.980 47 G CA 0.778 45.633 45.100 -0.408 0.000 0.632 47 G HN 0.864 nan 8.290 nan 0.000 0.533 48 T N -1.849 112.778 114.554 0.121 0.000 2.922 48 T HA 0.762 5.107 4.350 -0.007 0.000 0.281 48 T C -0.016 175.056 174.700 0.619 0.000 1.005 48 T CA -0.064 62.170 62.100 0.223 0.000 0.982 48 T CB 2.141 71.054 68.868 0.076 0.000 1.158 48 T HN 1.421 nan 8.240 nan 0.000 0.566 49 W N -0.983 120.545 121.300 0.380 0.000 3.213 49 W HA 0.639 5.301 4.660 0.004 0.000 0.318 49 W C -2.512 174.165 176.519 0.264 0.000 1.248 49 W CA -1.313 56.228 57.345 0.327 0.000 1.187 49 W CB 0.606 30.238 29.460 0.286 0.000 1.403 49 W HN 0.580 nan 8.180 nan 0.000 0.556 50 V N 3.455 123.700 119.914 0.552 0.000 2.680 50 V HA 0.619 4.735 4.120 -0.007 0.000 0.309 50 V C -0.266 176.208 176.094 0.632 0.000 1.052 50 V CA -0.887 61.645 62.300 0.387 0.000 0.908 50 V CB 1.741 33.649 31.823 0.142 0.000 1.001 50 V HN 0.663 nan 8.190 nan 0.000 0.431 51 M N 4.002 123.923 119.600 0.535 0.000 2.457 51 M HA 0.583 5.059 4.480 -0.007 0.000 0.300 51 M C -1.602 174.826 176.300 0.213 0.000 1.141 51 M CA -0.366 55.192 55.300 0.430 0.000 0.901 51 M CB 2.205 35.071 32.600 0.443 0.000 1.687 51 M HN 0.759 nan 8.290 nan 0.000 0.449 52 N N 3.148 121.925 118.700 0.130 0.000 2.354 52 N HA 0.389 5.125 4.740 -0.007 0.000 0.287 52 N C -1.907 173.496 175.510 -0.180 0.000 1.016 52 N CA -0.134 52.897 53.050 -0.032 0.000 0.871 52 N CB 1.915 40.431 38.487 0.048 0.000 1.299 52 N HN 0.848 nan 8.380 nan 0.000 0.482 53 E N 1.786 121.692 120.200 -0.489 0.000 2.248 53 E HA 0.352 4.698 4.350 -0.007 0.000 0.267 53 E C -0.882 175.347 176.600 -0.618 0.000 0.877 53 E CA -0.693 55.322 56.400 -0.642 0.000 0.759 53 E CB 2.642 31.722 29.700 -1.034 0.000 1.182 53 E HN 0.393 nan 8.360 nan 0.000 0.418 54 R N 3.064 123.373 120.500 -0.318 0.000 2.476 54 R HA 0.272 4.608 4.340 -0.007 0.000 0.305 54 R C -1.374 174.902 176.300 -0.040 0.000 0.965 54 R CA -0.583 55.424 56.100 -0.155 0.000 0.867 54 R CB 0.693 30.962 30.300 -0.051 0.000 1.176 54 R HN 0.433 nan 8.270 nan 0.000 0.447 55 Y N 3.945 124.331 120.300 0.143 0.000 2.425 55 Y HA 0.149 4.694 4.550 -0.009 0.000 0.331 55 Y C 0.293 176.244 175.900 0.086 0.000 1.157 55 Y CA -0.156 58.024 58.100 0.134 0.000 1.372 55 Y CB 0.781 39.333 38.460 0.152 0.000 1.253 55 Y HN 0.366 nan 8.280 nan 0.000 0.536 56 L N 3.044 124.415 121.223 0.248 0.000 2.272 56 L HA 0.408 4.744 4.340 -0.007 0.000 0.284 56 L C 0.665 177.605 176.870 0.115 0.000 1.045 56 L CA -0.721 54.205 54.840 0.143 0.000 0.842 56 L CB 0.599 42.719 42.059 0.101 0.000 1.224 56 L HN 0.961 nan 8.230 nan 0.000 0.430 57 G N 2.992 111.852 108.800 0.100 0.000 2.415 57 G HA2 0.011 3.967 3.960 -0.007 0.000 0.283 57 G HA3 0.011 3.967 3.960 -0.007 0.000 0.283 57 G C -0.113 174.821 174.900 0.056 0.000 1.014 57 G CA 0.202 45.345 45.100 0.071 0.000 1.323 57 G HN 0.958 nan 8.290 nan 0.000 0.502 58 A N 0.991 123.844 122.820 0.054 0.000 2.552 58 A HA 0.909 5.225 4.320 -0.007 0.000 0.288 58 A C 0.858 178.440 177.584 -0.005 0.000 1.193 58 A CA -0.330 51.704 52.037 -0.006 0.000 0.713 58 A CB 0.845 19.792 19.000 -0.089 0.000 1.305 58 A HN 0.506 nan 8.150 nan 0.000 0.424 59 R N -0.167 120.305 120.500 -0.046 0.000 2.334 59 R HA 0.113 4.449 4.340 -0.007 0.000 0.216 59 R C -0.786 175.503 176.300 -0.018 0.000 0.905 59 R CA 0.060 56.148 56.100 -0.020 0.000 1.064 59 R CB 0.150 30.435 30.300 -0.026 0.000 1.046 59 R HN 0.640 nan 8.270 nan 0.000 0.508 60 E N 2.216 122.382 120.200 -0.056 0.000 2.161 60 E HA -0.045 4.301 4.350 -0.007 0.000 0.263 60 E C 0.355 177.019 176.600 0.107 0.000 1.185 60 E CA 0.184 56.581 56.400 -0.005 0.000 0.938 60 E CB 0.258 29.909 29.700 -0.082 0.000 1.023 60 E HN 0.155 nan 8.360 nan 0.000 0.433 61 E N 3.999 124.246 120.200 0.078 0.000 2.054 61 E HA -0.204 4.142 4.350 -0.007 0.000 0.225 61 E C -1.073 175.603 176.600 0.127 0.000 1.048 61 E CA 1.152 57.606 56.400 0.089 0.000 0.899 61 E CB -1.040 28.700 29.700 0.066 0.000 0.801 61 E HN 0.476 nan 8.360 nan 0.000 0.495 62 P HA 0.027 nan 4.420 nan 0.000 0.263 62 P C -0.375 177.073 177.300 0.247 0.000 1.276 62 P CA 0.474 63.670 63.100 0.159 0.000 0.986 62 P CB 1.129 32.913 31.700 0.140 0.000 1.105 63 S N 1.201 117.036 115.700 0.225 0.000 2.382 63 S HA -0.053 4.413 4.470 -0.007 0.000 0.228 63 S C 1.099 175.831 174.600 0.221 0.000 1.027 63 S CA 0.914 59.280 58.200 0.277 0.000 0.991 63 S CB -0.045 63.266 63.200 0.185 0.000 0.823 63 S HN 0.467 nan 8.310 nan 0.000 0.469 64 S N 0.798 116.597 115.700 0.166 0.000 2.549 64 S HA 0.784 5.250 4.470 -0.007 0.000 0.297 64 S C -0.660 174.061 174.600 0.202 0.000 1.115 64 S CA -0.796 57.451 58.200 0.078 0.000 1.059 64 S CB 1.120 64.332 63.200 0.020 0.000 1.046 64 S HN 0.413 nan 8.310 nan 0.000 0.506 65 F N -0.526 119.395 119.950 -0.049 0.000 2.703 65 F HA 0.849 5.371 4.527 -0.008 0.000 0.308 65 F C -0.875 174.935 175.800 0.017 0.000 1.126 65 F CA -1.277 56.717 58.000 -0.009 0.000 0.959 65 F CB 0.553 39.547 39.000 -0.011 0.000 1.297 65 F HN 0.649 nan 8.300 nan 0.000 0.441 66 A N 1.317 124.192 122.820 0.091 0.000 2.384 66 A HA 0.955 5.271 4.320 -0.007 0.000 0.312 66 A C -1.138 176.572 177.584 0.209 0.000 1.113 66 A CA -0.743 51.325 52.037 0.052 0.000 0.779 66 A CB 1.660 20.685 19.000 0.042 0.000 1.307 66 A HN 0.985 nan 8.150 nan 0.000 0.436 67 S N -0.538 115.301 115.700 0.232 0.000 2.569 67 S HA 0.798 5.264 4.470 -0.007 0.000 0.280 67 S C -1.421 173.247 174.600 0.113 0.000 1.111 67 S CA -0.445 57.909 58.200 0.257 0.000 0.887 67 S CB 1.469 64.890 63.200 0.368 0.000 1.095 67 S HN 1.186 nan 8.310 nan 0.000 0.476 68 Y N -1.421 118.624 120.300 -0.426 0.000 2.588 68 Y HA 0.965 5.511 4.550 -0.007 0.000 0.343 68 Y C -0.053 175.149 175.900 -1.164 0.000 1.065 68 Y CA -0.617 56.937 58.100 -0.910 0.000 1.038 68 Y CB 0.989 39.183 38.460 -0.442 0.000 1.297 68 Y HN 0.965 nan 8.280 nan 0.000 0.467 69 G N 0.329 108.134 108.800 -1.658 0.000 2.562 69 G HA2 0.543 4.499 3.960 -0.007 0.000 0.190 69 G HA3 0.543 4.499 3.960 -0.007 0.000 0.190 69 G C -1.435 173.116 174.900 -0.582 0.000 1.196 69 G CA -0.361 44.151 45.100 -0.980 0.000 0.986 69 G HN 1.229 nan 8.290 nan 0.000 0.512 70 T N -1.167 113.401 114.554 0.024 0.000 2.916 70 T HA 0.661 5.007 4.350 -0.007 0.000 0.298 70 T C -0.724 174.260 174.700 0.473 0.000 1.031 70 T CA -0.655 61.549 62.100 0.173 0.000 0.993 70 T CB 1.989 70.846 68.868 -0.018 0.000 1.045 70 T HN 1.163 nan 8.240 nan 0.000 0.454 71 W N 0.967 122.490 121.300 0.371 0.000 2.655 71 W HA 0.859 5.516 4.660 -0.004 0.000 0.358 71 W C -1.253 175.319 176.519 0.088 0.000 1.100 71 W CA -1.786 55.661 57.345 0.170 0.000 1.195 71 W CB 1.300 30.801 29.460 0.068 0.000 1.403 71 W HN 1.046 nan 8.180 nan 0.000 0.589 72 A N 2.744 125.751 122.820 0.311 0.000 2.491 72 A HA 0.616 4.932 4.320 -0.007 0.000 0.293 72 A C -1.022 176.712 177.584 0.250 0.000 1.047 72 A CA -1.136 51.002 52.037 0.169 0.000 0.735 72 A CB 1.255 20.278 19.000 0.039 0.000 1.281 72 A HN 0.683 nan 8.150 nan 0.000 0.398 73 R N 2.022 122.685 120.500 0.272 0.000 2.338 73 R HA 0.702 5.038 4.340 -0.007 0.000 0.317 73 R C -0.045 176.329 176.300 0.123 0.000 0.968 73 R CA -0.415 55.800 56.100 0.191 0.000 0.849 73 R CB 1.109 31.529 30.300 0.201 0.000 1.128 73 R HN 0.453 nan 8.270 nan 0.000 0.448 74 T N 1.411 116.023 114.554 0.096 0.000 4.971 74 T HA 0.039 4.385 4.350 -0.007 0.000 0.217 74 T C 1.568 176.307 174.700 0.064 0.000 0.770 74 T CA 0.890 63.034 62.100 0.074 0.000 2.187 74 T CB -0.130 68.779 68.868 0.069 0.000 1.552 74 T HN 0.719 nan 8.240 nan 0.000 0.277 75 A N 0.680 123.530 122.820 0.051 0.000 1.972 75 A HA 0.384 4.700 4.320 -0.007 0.000 0.219 75 A C 1.859 179.466 177.584 0.038 0.000 1.467 75 A CA 1.209 53.271 52.037 0.042 0.000 0.631 75 A CB -1.019 18.000 19.000 0.032 0.000 1.143 75 A HN 0.710 nan 8.150 nan 0.000 0.502 76 D N -0.531 119.886 120.400 0.030 0.000 2.501 76 D HA 0.397 5.033 4.640 -0.007 0.000 0.226 76 D C 0.301 176.612 176.300 0.018 0.000 1.198 76 D CA 0.017 54.028 54.000 0.019 0.000 0.830 76 D CB -0.054 40.753 40.800 0.012 0.000 1.014 76 D HN 0.360 nan 8.370 nan 0.000 0.496 77 K N 0.752 121.175 120.400 0.037 0.000 2.244 77 K HA 0.610 4.926 4.320 -0.007 0.000 0.260 77 K C -1.396 175.242 176.600 0.064 0.000 0.951 77 K CA -0.558 55.763 56.287 0.057 0.000 0.826 77 K CB 1.838 34.387 32.500 0.081 0.000 1.108 77 K HN 0.215 nan 8.250 nan 0.000 0.433 78 L N 5.839 127.094 121.223 0.052 0.000 2.319 78 L HA 0.404 4.740 4.340 -0.007 0.000 0.281 78 L C -1.134 175.763 176.870 0.045 0.000 1.005 78 L CA -0.896 53.957 54.840 0.022 0.000 0.828 78 L CB 1.624 43.598 42.059 -0.141 0.000 1.227 78 L HN 0.420 nan 8.230 nan 0.000 0.415 79 V N 5.516 125.462 119.914 0.054 0.000 2.472 79 V HA 0.393 4.509 4.120 -0.007 0.000 0.290 79 V C -0.267 175.795 176.094 -0.055 0.000 1.037 79 V CA -0.667 61.604 62.300 -0.048 0.000 0.908 79 V CB 1.899 33.707 31.823 -0.025 0.000 0.985 79 V HN 0.504 nan 8.190 nan 0.000 0.454 80 L N 3.881 125.000 121.223 -0.173 0.000 2.316 80 L HA 0.542 4.878 4.340 -0.007 0.000 0.280 80 L C 0.161 177.066 176.870 0.059 0.000 1.006 80 L CA 0.361 55.097 54.840 -0.174 0.000 0.836 80 L CB 1.827 43.534 42.059 -0.585 0.000 1.221 80 L HN 0.745 nan 8.230 nan 0.000 0.418 81 T N 2.182 116.929 114.554 0.322 0.000 2.758 81 T HA 0.458 4.804 4.350 -0.007 0.000 0.285 81 T C -0.317 174.625 174.700 0.404 0.000 0.981 81 T CA -0.686 61.571 62.100 0.260 0.000 0.965 81 T CB 0.988 69.936 68.868 0.132 0.000 0.927 81 T HN 0.582 nan 8.240 nan 0.000 0.448 82 D N 1.287 121.877 120.400 0.318 0.000 2.506 82 D HA 0.228 4.864 4.640 -0.007 0.000 0.272 82 D C 1.406 177.602 176.300 -0.174 0.000 1.214 82 D CA -0.782 53.268 54.000 0.082 0.000 1.067 82 D CB 0.237 41.161 40.800 0.207 0.000 1.117 82 D HN 0.311 nan 8.370 nan 0.000 0.578 83 S N -1.829 113.607 115.700 -0.440 0.000 2.440 83 S HA -0.141 4.325 4.470 -0.007 0.000 0.238 83 S C 1.795 176.282 174.600 -0.188 0.000 1.010 83 S CA 1.413 59.343 58.200 -0.449 0.000 0.972 83 S CB -1.038 61.704 63.200 -0.764 0.000 0.774 83 S HN 0.770 nan 8.310 nan 0.000 0.501 84 K N 0.761 121.100 120.400 -0.101 0.000 2.374 84 K HA 0.586 4.902 4.320 -0.007 0.000 0.196 84 K C 1.492 178.085 176.600 -0.012 0.000 1.023 84 K CA 0.615 56.880 56.287 -0.036 0.000 1.103 84 K CB -1.111 31.386 32.500 -0.004 0.000 0.848 84 K HN 1.020 nan 8.250 nan 0.000 0.528 85 G N 0.492 109.284 108.800 -0.014 0.000 2.213 85 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.236 85 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.236 85 G C 0.132 175.053 174.900 0.035 0.000 0.991 85 G CA 0.176 45.282 45.100 0.009 0.000 0.629 85 G HN 0.676 nan 8.290 nan 0.000 0.517 86 E N 0.991 121.221 120.200 0.050 0.000 2.438 86 E HA 0.439 4.785 4.350 -0.007 0.000 0.261 86 E C 0.005 176.638 176.600 0.054 0.000 1.103 86 E CA 0.241 56.680 56.400 0.065 0.000 0.959 86 E CB 0.453 30.205 29.700 0.086 0.000 0.958 86 E HN 0.226 nan 8.360 nan 0.000 0.447 87 K N 1.093 121.502 120.400 0.015 0.000 2.371 87 K HA 0.493 4.809 4.320 -0.007 0.000 0.251 87 K C -0.941 175.502 176.600 -0.261 0.000 0.934 87 K CA -0.738 55.463 56.287 -0.143 0.000 0.798 87 K CB 2.253 34.649 32.500 -0.172 0.000 1.204 87 K HN 0.354 nan 8.250 nan 0.000 0.427 88 S N 1.258 116.695 115.700 -0.438 0.000 2.542 88 S HA 0.679 5.145 4.470 -0.007 0.000 0.293 88 S C -1.371 172.894 174.600 -0.558 0.000 1.089 88 S CA -0.748 57.272 58.200 -0.299 0.000 0.961 88 S CB 0.783 64.012 63.200 0.048 0.000 1.062 88 S HN 0.416 nan 8.310 nan 0.000 0.483 89 Y N 0.539 120.771 120.300 -0.114 0.000 2.406 89 Y HA 0.600 5.143 4.550 -0.011 0.000 0.340 89 Y C -1.253 174.482 175.900 -0.276 0.000 0.975 89 Y CA -1.015 57.044 58.100 -0.068 0.000 1.056 89 Y CB 1.126 39.538 38.460 -0.081 0.000 1.210 89 Y HN 0.574 nan 8.280 nan 0.000 0.448 90 Y N 1.170 121.451 120.300 -0.032 0.000 2.322 90 Y HA 0.384 4.931 4.550 -0.006 0.000 0.324 90 Y C 0.018 175.850 175.900 -0.114 0.000 1.027 90 Y CA -1.462 56.566 58.100 -0.119 0.000 1.179 90 Y CB 1.618 39.922 38.460 -0.261 0.000 1.136 90 Y HN 0.537 nan 8.280 nan 0.000 0.449 91 R N 2.442 122.957 120.500 0.024 0.000 2.446 91 R HA 0.530 4.866 4.340 -0.007 0.000 0.314 91 R C -0.175 176.105 176.300 -0.034 0.000 1.003 91 R CA -0.059 56.039 56.100 -0.002 0.000 1.018 91 R CB 0.256 30.548 30.300 -0.014 0.000 0.945 91 R HN 0.810 nan 8.270 nan 0.000 0.419 92 A N 5.230 128.021 122.820 -0.048 0.000 2.362 92 A HA 0.232 4.548 4.320 -0.007 0.000 0.276 92 A C -0.335 177.229 177.584 -0.033 0.000 1.153 92 A CA -0.141 51.846 52.037 -0.083 0.000 0.813 92 A CB 0.340 19.293 19.000 -0.078 0.000 1.081 92 A HN 0.803 nan 8.150 nan 0.000 0.507 93 K N 2.820 123.206 120.400 -0.022 0.000 2.762 93 K HA 0.475 4.791 4.320 -0.007 0.000 0.272 93 K C 0.351 176.972 176.600 0.034 0.000 1.093 93 K CA 0.471 56.762 56.287 0.007 0.000 1.048 93 K CB 0.575 33.075 32.500 0.001 0.000 1.304 93 K HN 1.931 nan 8.250 nan 0.000 0.511 94 G N 2.598 111.428 108.800 0.050 0.000 2.569 94 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.259 94 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.259 94 G C -0.354 174.629 174.900 0.139 0.000 1.263 94 G CA -0.012 45.130 45.100 0.070 0.000 0.928 94 G HN 0.657 nan 8.290 nan 0.000 0.572 95 D N 2.491 122.975 120.400 0.140 0.000 2.841 95 D HA 0.497 5.133 4.640 -0.007 0.000 0.244 95 D C 0.682 177.232 176.300 0.417 0.000 1.228 95 D CA 1.368 55.506 54.000 0.231 0.000 0.872 95 D CB -0.410 40.423 40.800 0.055 0.000 1.082 95 D HN 1.059 nan 8.370 nan 0.000 0.457 96 A N 0.414 123.439 122.820 0.341 0.000 2.517 96 A HA 0.490 4.806 4.320 -0.007 0.000 0.297 96 A C -1.485 176.009 177.584 -0.149 0.000 1.050 96 A CA -0.673 51.460 52.037 0.161 0.000 0.694 96 A CB 1.288 20.340 19.000 0.087 0.000 1.277 96 A HN 0.061 nan 8.150 nan 0.000 0.400 97 L N 2.014 123.026 121.223 -0.352 0.000 2.277 97 L HA 0.452 4.788 4.340 -0.007 0.000 0.284 97 L C 0.389 177.222 176.870 -0.061 0.000 1.028 97 L CA -0.007 54.599 54.840 -0.389 0.000 0.835 97 L CB 1.142 42.694 42.059 -0.846 0.000 1.215 97 L HN 0.827 nan 8.230 nan 0.000 0.425 98 E N 4.240 124.427 120.200 -0.022 0.000 2.130 98 E HA 0.247 4.593 4.350 -0.007 0.000 0.284 98 E C -0.026 176.525 176.600 -0.082 0.000 1.018 98 E CA -0.647 55.742 56.400 -0.018 0.000 0.817 98 E CB 0.932 30.613 29.700 -0.031 0.000 1.078 98 E HN 0.579 nan 8.360 nan 0.000 0.396 99 M N 4.925 124.406 119.600 -0.199 0.000 2.246 99 M HA 0.084 4.560 4.480 -0.007 0.000 0.327 99 M C -1.314 174.819 176.300 -0.279 0.000 1.090 99 M CA 0.744 55.735 55.300 -0.515 0.000 1.087 99 M CB 0.340 32.658 32.600 -0.471 0.000 1.587 99 M HN 0.579 nan 8.290 nan 0.000 0.444 100 L N 1.919 122.980 121.223 -0.271 0.000 2.277 100 L HA 0.602 4.938 4.340 -0.007 0.000 0.254 100 L C -0.933 175.867 176.870 -0.115 0.000 1.044 100 L CA -1.296 53.461 54.840 -0.139 0.000 0.842 100 L CB 2.016 44.023 42.059 -0.088 0.000 1.422 100 L HN 0.719 nan 8.230 nan 0.000 0.422 101 D N -1.350 118.970 120.400 -0.133 0.000 2.487 101 D HA 0.240 4.876 4.640 -0.007 0.000 0.262 101 D C 0.772 176.879 176.300 -0.323 0.000 1.130 101 D CA -0.765 53.151 54.000 -0.141 0.000 1.038 101 D CB 0.702 41.439 40.800 -0.106 0.000 1.142 101 D HN 0.255 nan 8.370 nan 0.000 0.575 102 R N -0.098 120.216 120.500 -0.311 0.000 2.103 102 R HA -0.189 4.147 4.340 -0.007 0.000 0.242 102 R C 0.887 176.921 176.300 -0.442 0.000 1.142 102 R CA 1.558 57.364 56.100 -0.491 0.000 0.960 102 R CB -0.607 29.571 30.300 -0.204 0.000 0.858 102 R HN 0.555 nan 8.270 nan 0.000 0.439 103 E N -0.866 119.181 120.200 -0.254 0.000 2.533 103 E HA 0.079 4.425 4.350 -0.007 0.000 0.201 103 E C 0.949 177.440 176.600 -0.181 0.000 1.097 103 E CA 0.728 57.020 56.400 -0.180 0.000 0.887 103 E CB -0.332 29.300 29.700 -0.114 0.000 0.855 103 E HN 0.598 nan 8.360 nan 0.000 0.540 104 G N 0.763 109.411 108.800 -0.255 0.000 2.168 104 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.257 104 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.257 104 G C -0.170 174.663 174.900 -0.111 0.000 0.997 104 G CA 0.025 45.017 45.100 -0.179 0.000 0.708 104 G HN 0.240 nan 8.290 nan 0.000 0.520 105 N N 1.337 119.971 118.700 -0.110 0.000 2.419 105 N HA 0.393 5.129 4.740 -0.007 0.000 0.277 105 N C -2.380 173.086 175.510 -0.074 0.000 1.006 105 N CA -1.404 51.600 53.050 -0.076 0.000 0.923 105 N CB 2.036 40.483 38.487 -0.065 0.000 1.140 105 N HN 0.088 nan 8.380 nan 0.000 0.488 106 P HA -0.078 nan 4.420 nan 0.000 0.259 106 P C 0.080 177.346 177.300 -0.056 0.000 1.163 106 P CA 0.242 63.306 63.100 -0.060 0.000 0.760 106 P CB 0.647 32.322 31.700 -0.042 0.000 0.762 107 I N 3.234 123.763 120.570 -0.068 0.000 2.474 107 I HA 0.241 4.407 4.170 -0.007 0.000 0.287 107 I C 0.169 176.266 176.117 -0.034 0.000 1.048 107 I CA -0.178 61.091 61.300 -0.052 0.000 1.383 107 I CB 0.511 38.473 38.000 -0.063 0.000 1.412 107 I HN 0.492 nan 8.210 nan 0.000 0.531 108 E N 4.484 124.674 120.200 -0.016 0.000 2.407 108 E HA 0.497 4.843 4.350 -0.007 0.000 0.279 108 E C -1.702 174.908 176.600 0.016 0.000 1.012 108 E CA -1.022 55.378 56.400 -0.000 0.000 0.800 108 E CB 1.513 31.215 29.700 0.002 0.000 1.276 108 E HN 0.488 nan 8.360 nan 0.000 0.452 109 S N -0.010 115.710 115.700 0.034 0.000 2.798 109 S HA 0.389 4.855 4.470 -0.007 0.000 0.312 109 S C -1.151 173.497 174.600 0.080 0.000 1.122 109 S CA -0.802 57.430 58.200 0.053 0.000 0.949 109 S CB 1.599 64.837 63.200 0.064 0.000 1.235 109 S HN 0.560 nan 8.310 nan 0.000 0.552 110 Q N 0.808 120.665 119.800 0.095 0.000 2.333 110 Q HA 0.520 4.856 4.340 -0.007 0.000 0.268 110 Q C -2.002 174.107 176.000 0.181 0.000 1.007 110 Q CA -0.477 55.396 55.803 0.116 0.000 0.810 110 Q CB 0.915 29.690 28.738 0.061 0.000 1.264 110 Q HN 0.561 nan 8.270 nan 0.000 0.452 111 F N 4.573 124.565 119.950 0.070 0.000 2.402 111 F HA 0.452 4.973 4.527 -0.009 0.000 0.355 111 F C -0.782 175.113 175.800 0.159 0.000 1.123 111 F CA -0.600 57.453 58.000 0.088 0.000 1.021 111 F CB 0.990 40.035 39.000 0.073 0.000 1.160 111 F HN 0.538 nan 8.300 nan 0.000 0.451 112 N N 4.830 123.230 118.700 -0.499 0.000 2.518 112 N HA 0.082 4.818 4.740 -0.007 0.000 0.283 112 N C -1.369 173.844 175.510 -0.495 0.000 1.119 112 N CA -0.545 52.315 53.050 -0.316 0.000 0.983 112 N CB 0.799 39.156 38.487 -0.218 0.000 1.139 112 N HN 0.430 nan 8.380 nan 0.000 0.465 113 Y N 1.205 121.286 120.300 -0.365 0.000 2.531 113 Y HA 0.129 4.671 4.550 -0.013 0.000 0.347 113 Y C 1.019 176.806 175.900 -0.189 0.000 1.024 113 Y CA -0.269 57.701 58.100 -0.217 0.000 1.306 113 Y CB 0.337 38.769 38.460 -0.047 0.000 1.149 113 Y HN 0.322 nan 8.280 nan 0.000 0.527 114 T N 4.954 119.462 114.554 -0.076 0.000 3.041 114 T HA 0.631 4.977 4.350 -0.007 0.000 0.321 114 T C -0.916 173.777 174.700 -0.013 0.000 1.184 114 T CA -0.759 61.314 62.100 -0.046 0.000 1.050 114 T CB 0.440 69.251 68.868 -0.095 0.000 1.159 114 T HN 0.444 nan 8.240 nan 0.000 0.469 115 L N 2.656 123.882 121.223 0.006 0.000 2.448 115 L HA 0.712 5.048 4.340 -0.007 0.000 0.258 115 L C 0.405 177.280 176.870 0.008 0.000 1.104 115 L CA -1.031 53.817 54.840 0.014 0.000 0.800 115 L CB 1.138 43.207 42.059 0.017 0.000 1.241 115 L HN 0.705 nan 8.230 nan 0.000 0.472 116 E N 0.065 120.272 120.200 0.012 0.000 2.266 116 E HA 0.509 4.855 4.350 -0.007 0.000 0.268 116 E C -1.146 175.458 176.600 0.007 0.000 0.879 116 E CA -0.941 55.464 56.400 0.009 0.000 0.762 116 E CB 2.130 31.838 29.700 0.013 0.000 1.199 116 E HN 0.645 nan 8.360 nan 0.000 0.422 117 A N 2.548 125.370 122.820 0.003 0.000 2.524 117 A HA 0.384 4.700 4.320 -0.007 0.000 0.250 117 A C 0.102 177.688 177.584 0.004 0.000 1.078 117 A CA 0.573 52.611 52.037 0.002 0.000 0.761 117 A CB 0.111 19.111 19.000 -0.000 0.000 1.012 117 A HN 0.537 nan 8.150 nan 0.000 0.500 118 A N 3.832 126.655 122.820 0.004 0.000 2.774 118 A HA 0.469 4.785 4.320 -0.007 0.000 0.326 118 A C 0.196 177.783 177.584 0.004 0.000 1.478 118 A CA -0.331 51.709 52.037 0.005 0.000 1.099 118 A CB -0.255 18.748 19.000 0.005 0.000 1.148 118 A HN 0.851 nan 8.150 nan 0.000 0.519 119 Q N 1.384 121.186 119.800 0.003 0.000 2.290 119 Q HA 0.334 4.670 4.340 -0.007 0.000 0.259 119 Q C 0.050 176.053 176.000 0.006 0.000 0.941 119 Q CA -0.443 55.362 55.803 0.004 0.000 0.912 119 Q CB 1.521 30.259 28.738 0.001 0.000 1.244 119 Q HN 0.750 nan 8.270 nan 0.000 0.441 120 S N 1.583 117.287 115.700 0.007 0.000 3.024 120 S HA 0.324 4.790 4.470 -0.007 0.000 0.316 120 S C -0.358 174.250 174.600 0.013 0.000 1.197 120 S CA -0.384 57.822 58.200 0.009 0.000 1.097 120 S CB -0.461 62.744 63.200 0.009 0.000 1.471 120 S HN 0.564 nan 8.310 nan 0.000 0.543 121 S N 2.366 118.075 115.700 0.015 0.000 2.669 121 S HA 0.395 4.861 4.470 -0.007 0.000 0.304 121 S C -0.903 173.714 174.600 0.028 0.000 1.021 121 S CA -1.132 57.083 58.200 0.024 0.000 0.854 121 S CB -0.022 63.191 63.200 0.021 0.000 1.048 121 S HN 0.339 nan 8.310 nan 0.000 0.452 122 L N 2.040 123.292 121.223 0.048 0.000 2.482 122 L HA 0.446 4.782 4.340 -0.007 0.000 0.273 122 L C -1.960 174.948 176.870 0.062 0.000 1.228 122 L CA -1.005 53.873 54.840 0.063 0.000 0.827 122 L CB -0.940 41.187 42.059 0.114 0.000 1.099 122 L HN 0.574 nan 8.230 nan 0.000 0.494 123 P HA 0.036 nan 4.420 nan 0.000 0.266 123 P C 0.312 177.602 177.300 -0.018 0.000 1.195 123 P CA -0.033 63.080 63.100 0.021 0.000 0.768 123 P CB 0.408 32.128 31.700 0.034 0.000 0.838 124 M N 0.771 120.295 119.600 -0.126 0.000 2.595 124 M HA 0.026 4.502 4.480 -0.007 0.000 0.248 124 M C 0.209 176.285 176.300 -0.373 0.000 1.119 124 M CA 0.782 55.858 55.300 -0.373 0.000 1.079 124 M CB -0.667 31.757 32.600 -0.294 0.000 1.472 124 M HN 0.179 nan 8.290 nan 0.000 0.501 125 T N 3.748 118.213 114.554 -0.149 0.000 2.817 125 T HA 0.144 4.490 4.350 -0.007 0.000 0.295 125 T C -2.330 172.348 174.700 -0.037 0.000 0.958 125 T CA -0.909 61.140 62.100 -0.086 0.000 1.157 125 T CB 0.066 68.914 68.868 -0.035 0.000 0.898 125 T HN 0.186 nan 8.240 nan 0.000 0.536 126 P HA 0.273 nan 4.420 nan 0.000 0.271 126 P C -0.828 176.467 177.300 -0.009 0.000 1.218 126 P CA -0.292 62.810 63.100 0.003 0.000 0.780 126 P CB 0.665 32.362 31.700 -0.005 0.000 0.901 127 M N 0.653 120.236 119.600 -0.028 0.000 2.572 127 M HA 0.303 4.779 4.480 -0.007 0.000 0.299 127 M C -0.080 176.197 176.300 -0.039 0.000 1.205 127 M CA -0.535 54.756 55.300 -0.016 0.000 0.876 127 M CB 2.409 35.013 32.600 0.007 0.000 1.728 127 M HN 0.089 nan 8.290 nan 0.000 0.458 128 T N 3.357 117.906 114.554 -0.008 0.000 2.729 128 T HA 0.601 4.947 4.350 -0.007 0.000 0.296 128 T C -0.715 174.002 174.700 0.028 0.000 0.928 128 T CA -0.285 61.813 62.100 -0.004 0.000 1.045 128 T CB -0.071 68.807 68.868 0.016 0.000 0.902 128 T HN 0.259 nan 8.240 nan 0.000 0.500 129 L N 4.387 125.620 121.223 0.017 0.000 2.370 129 L HA 0.694 5.030 4.340 -0.007 0.000 0.266 129 L C 0.028 177.048 176.870 0.250 0.000 1.002 129 L CA -0.893 54.026 54.840 0.133 0.000 0.818 129 L CB 1.679 43.779 42.059 0.069 0.000 1.325 129 L HN 0.516 nan 8.230 nan 0.000 0.418 130 R N 1.220 121.933 120.500 0.355 0.000 2.628 130 R HA 0.972 5.308 4.340 -0.007 0.000 0.288 130 R C -0.671 175.759 176.300 0.216 0.000 0.980 130 R CA -0.643 55.641 56.100 0.307 0.000 0.891 130 R CB 1.922 32.325 30.300 0.171 0.000 1.188 130 R HN 0.730 nan 8.270 nan 0.000 0.450 131 G N 1.595 110.369 108.800 -0.042 0.000 2.489 131 G HA2 0.355 4.311 3.960 -0.007 0.000 0.305 131 G HA3 0.355 4.311 3.960 -0.007 0.000 0.305 131 G C -1.288 173.356 174.900 -0.427 0.000 1.311 131 G CA -0.903 43.880 45.100 -0.528 0.000 0.813 131 G HN 0.318 nan 8.290 nan 0.000 0.480 132 M N 1.249 120.595 119.600 -0.424 0.000 2.151 132 M HA 0.326 4.802 4.480 -0.007 0.000 0.349 132 M C -0.886 175.370 176.300 -0.073 0.000 1.284 132 M CA -1.260 53.958 55.300 -0.138 0.000 1.173 132 M CB -0.010 32.537 32.600 -0.088 0.000 1.469 132 M HN 0.478 nan 8.290 nan 0.000 0.439 133 Y N 3.900 124.206 120.300 0.009 0.000 2.335 133 Y HA 0.435 4.981 4.550 -0.007 0.000 0.331 133 Y C -1.485 174.405 175.900 -0.017 0.000 1.094 133 Y CA -0.474 57.684 58.100 0.095 0.000 1.253 133 Y CB 0.577 39.186 38.460 0.247 0.000 1.203 133 Y HN 0.543 nan 8.280 nan 0.000 0.508 134 F N 7.631 127.079 119.950 -0.837 0.000 2.574 134 F HA 0.421 4.944 4.527 -0.007 0.000 0.313 134 F C -2.269 173.109 175.800 -0.703 0.000 1.130 134 F CA -0.964 56.614 58.000 -0.704 0.000 0.936 134 F CB 1.029 39.885 39.000 -0.241 0.000 1.219 134 F HN 0.449 nan 8.300 nan 0.000 0.445 135 Y N 8.125 127.582 120.300 -1.404 0.000 2.346 135 Y HA 0.702 5.248 4.550 -0.007 0.000 0.332 135 Y C -1.495 174.021 175.900 -0.641 0.000 0.985 135 Y CA -1.388 56.253 58.100 -0.766 0.000 1.112 135 Y CB 1.548 39.800 38.460 -0.346 0.000 1.170 135 Y HN 0.750 nan 8.280 nan 0.000 0.447 136 M N 5.774 124.870 119.600 -0.839 0.000 2.333 136 M HA 0.539 5.015 4.480 -0.007 0.000 0.286 136 M C -0.705 175.331 176.300 -0.439 0.000 1.113 136 M CA 0.121 55.039 55.300 -0.637 0.000 0.959 136 M CB 1.856 34.217 32.600 -0.399 0.000 1.776 136 M HN 1.150 nan 8.290 nan 0.000 0.492 137 A N 3.084 125.666 122.820 -0.397 0.000 3.002 137 A HA -0.099 4.217 4.320 -0.007 0.000 0.272 137 A C 0.056 177.511 177.584 -0.215 0.000 1.421 137 A CA 1.125 53.029 52.037 -0.222 0.000 0.766 137 A CB -2.465 16.471 19.000 -0.107 0.000 1.034 137 A HN 1.132 nan 8.150 nan 0.000 0.541 138 D N -3.049 117.121 120.400 -0.384 0.000 2.792 138 D HA -0.072 4.564 4.640 -0.007 0.000 0.231 138 D C 0.183 176.587 176.300 0.173 0.000 1.160 138 D CA 2.322 56.293 54.000 -0.048 0.000 0.697 138 D CB -1.640 39.200 40.800 0.067 0.000 1.070 138 D HN 2.067 nan 8.370 nan 0.000 0.426 139 A N -0.415 122.426 122.820 0.034 0.000 2.375 139 A HA 0.770 5.086 4.320 -0.007 0.000 0.291 139 A C 0.070 177.782 177.584 0.215 0.000 1.160 139 A CA 0.045 52.166 52.037 0.140 0.000 0.747 139 A CB 1.468 20.495 19.000 0.044 0.000 1.170 139 A HN 0.374 nan 8.150 nan 0.000 0.458 140 A N 2.162 125.137 122.820 0.260 0.000 2.295 140 A HA 0.920 5.236 4.320 -0.007 0.000 0.318 140 A C 0.420 178.020 177.584 0.027 0.000 1.134 140 A CA 0.223 52.308 52.037 0.080 0.000 0.827 140 A CB 0.598 19.602 19.000 0.007 0.000 1.136 140 A HN 1.781 nan 8.150 nan 0.000 0.493 141 T N -1.737 112.771 114.554 -0.076 0.000 2.883 141 T HA 0.691 5.037 4.350 -0.007 0.000 0.301 141 T C -1.073 173.719 174.700 0.154 0.000 1.158 141 T CA -0.464 61.688 62.100 0.087 0.000 1.007 141 T CB 1.252 70.186 68.868 0.111 0.000 1.186 141 T HN 0.929 nan 8.240 nan 0.000 0.499 142 F N 0.570 120.569 119.950 0.083 0.000 2.569 142 F HA 0.645 5.168 4.527 -0.007 0.000 0.312 142 F C -0.906 174.923 175.800 0.048 0.000 1.109 142 F CA -0.284 57.796 58.000 0.133 0.000 0.919 142 F CB 2.473 41.617 39.000 0.240 0.000 1.211 142 F HN 0.774 nan 8.300 nan 0.000 0.446 143 T N 4.365 118.661 114.554 -0.432 0.000 2.786 143 T HA 0.176 4.522 4.350 -0.007 0.000 0.283 143 T C -1.279 173.131 174.700 -0.483 0.000 0.992 143 T CA -0.446 61.450 62.100 -0.340 0.000 0.954 143 T CB 0.914 69.638 68.868 -0.241 0.000 0.934 143 T HN 0.503 nan 8.240 nan 0.000 0.440 144 D N 1.404 121.688 120.400 -0.193 0.000 2.390 144 D HA 0.120 4.756 4.640 -0.007 0.000 0.249 144 D C 0.934 177.213 176.300 -0.035 0.000 1.144 144 D CA -0.641 53.365 54.000 0.011 0.000 0.880 144 D CB 0.841 41.800 40.800 0.266 0.000 1.182 144 D HN 0.501 nan 8.370 nan 0.000 0.451 145 c N 3.400 121.993 118.600 -0.012 0.000 2.446 145 c HA 0.066 4.632 4.570 -0.007 0.000 0.279 145 c C 2.273 176.384 174.090 0.035 0.000 1.366 145 c CA 0.841 57.169 56.329 -0.002 0.000 1.763 145 c CB -1.145 41.374 42.510 0.015 0.000 1.929 145 c HN 0.762 nan 8.230 nan 0.000 0.509 146 A N 1.097 123.965 122.820 0.080 0.000 1.843 146 A HA -0.086 4.230 4.320 -0.007 0.000 0.213 146 A C 2.264 179.895 177.584 0.078 0.000 1.239 146 A CA 2.023 54.112 52.037 0.087 0.000 0.606 146 A CB -1.243 17.829 19.000 0.120 0.000 0.903 146 A HN 0.550 nan 8.150 nan 0.000 0.455 147 T N -3.740 110.878 114.554 0.108 0.000 3.088 147 T HA 0.346 4.692 4.350 -0.007 0.000 0.259 147 T C 1.525 176.239 174.700 0.023 0.000 1.122 147 T CA 1.195 63.347 62.100 0.086 0.000 1.095 147 T CB -0.169 68.788 68.868 0.149 0.000 0.930 147 T HN 1.758 nan 8.240 nan 0.000 0.508 148 G N 1.837 110.637 108.800 -0.001 0.000 2.205 148 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.269 148 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.269 148 G C 0.208 175.039 174.900 -0.115 0.000 0.977 148 G CA 0.497 45.564 45.100 -0.055 0.000 0.652 148 G HN 0.605 nan 8.290 nan 0.000 0.539 149 K N -0.108 120.198 120.400 -0.157 0.000 2.168 149 K HA 0.438 4.754 4.320 -0.007 0.000 0.258 149 K C 0.409 176.683 176.600 -0.543 0.000 1.010 149 K CA -0.559 55.538 56.287 -0.316 0.000 0.929 149 K CB 0.827 33.125 32.500 -0.335 0.000 0.998 149 K HN 0.244 nan 8.250 nan 0.000 0.479 150 R N 2.343 122.531 120.500 -0.520 0.000 2.409 150 R HA 0.273 4.609 4.340 -0.007 0.000 0.313 150 R C -1.170 174.937 176.300 -0.322 0.000 0.953 150 R CA -0.395 55.473 56.100 -0.388 0.000 0.849 150 R CB 0.158 30.360 30.300 -0.165 0.000 1.171 150 R HN 0.343 nan 8.270 nan 0.000 0.458 151 F N 2.608 122.702 119.950 0.240 0.000 2.457 151 F HA 0.533 5.056 4.527 -0.007 0.000 0.330 151 F C 1.032 176.945 175.800 0.189 0.000 1.069 151 F CA -0.965 57.174 58.000 0.232 0.000 1.009 151 F CB 0.871 40.052 39.000 0.303 0.000 1.276 151 F HN 0.139 nan 8.300 nan 0.000 0.492 152 M N 1.618 121.435 119.600 0.361 0.000 2.233 152 M HA 0.437 4.913 4.480 -0.007 0.000 0.355 152 M C -1.017 175.392 176.300 0.182 0.000 1.191 152 M CA -0.716 54.716 55.300 0.220 0.000 1.101 152 M CB 1.530 34.228 32.600 0.163 0.000 1.592 152 M HN 0.196 nan 8.290 nan 0.000 0.461 153 V N 2.633 122.637 119.914 0.150 0.000 2.435 153 V HA 0.455 4.571 4.120 -0.007 0.000 0.290 153 V C 0.465 176.592 176.094 0.054 0.000 1.030 153 V CA -1.058 61.299 62.300 0.094 0.000 0.881 153 V CB 1.381 33.329 31.823 0.207 0.000 0.983 153 V HN 1.007 nan 8.190 nan 0.000 0.445 154 A N 4.191 127.003 122.820 -0.014 0.000 2.561 154 A HA 0.118 4.434 4.320 -0.007 0.000 0.234 154 A C 0.419 178.000 177.584 -0.004 0.000 1.055 154 A CA 0.070 52.097 52.037 -0.017 0.000 0.756 154 A CB -0.440 18.521 19.000 -0.065 0.000 0.986 154 A HN 0.920 nan 8.150 nan 0.000 0.505 155 N N 2.114 120.818 118.700 0.007 0.000 2.468 155 N HA 0.213 4.949 4.740 -0.007 0.000 0.265 155 N C -0.243 175.245 175.510 -0.036 0.000 1.199 155 N CA 0.423 53.467 53.050 -0.010 0.000 0.928 155 N CB 0.373 38.877 38.487 0.028 0.000 1.059 155 N HN 0.656 nan 8.380 nan 0.000 0.467 156 N N 1.644 120.301 118.700 -0.071 0.000 2.571 156 N HA 0.224 4.960 4.740 -0.007 0.000 0.286 156 N C 0.081 175.543 175.510 -0.081 0.000 1.138 156 N CA -0.357 52.655 53.050 -0.064 0.000 0.859 156 N CB 1.297 39.744 38.487 -0.067 0.000 1.414 156 N HN 0.446 nan 8.380 nan 0.000 0.529 157 A N 3.575 126.363 122.820 -0.054 0.000 1.869 157 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 157 A C 2.000 179.561 177.584 -0.037 0.000 1.203 157 A CA 2.914 54.925 52.037 -0.043 0.000 0.638 157 A CB -1.236 17.756 19.000 -0.013 0.000 0.831 157 A HN 0.827 nan 8.150 nan 0.000 0.450 158 E N -0.520 119.663 120.200 -0.028 0.000 2.035 158 E HA -0.239 4.107 4.350 -0.007 0.000 0.204 158 E C 2.025 178.620 176.600 -0.009 0.000 1.025 158 E CA 1.913 58.302 56.400 -0.018 0.000 0.835 158 E CB -1.200 28.488 29.700 -0.020 0.000 0.764 158 E HN 0.779 nan 8.360 nan 0.000 0.457 159 L N 1.188 122.398 121.223 -0.021 0.000 1.978 159 L HA -0.244 4.091 4.340 -0.007 0.000 0.218 159 L C 2.474 179.377 176.870 0.055 0.000 1.075 159 L CA 3.034 57.874 54.840 0.000 0.000 0.767 159 L CB -0.669 41.330 42.059 -0.100 0.000 0.890 159 L HN 0.542 nan 8.230 nan 0.000 0.434 160 E N -0.995 119.203 120.200 -0.002 0.000 2.160 160 E HA -0.238 4.108 4.350 -0.007 0.000 0.195 160 E C 2.208 178.854 176.600 0.077 0.000 0.991 160 E CA 1.419 57.832 56.400 0.021 0.000 0.810 160 E CB -0.142 29.314 29.700 -0.405 0.000 0.742 160 E HN 0.488 nan 8.360 nan 0.000 0.466 161 R N 0.331 120.837 120.500 0.011 0.000 2.075 161 R HA -0.095 4.241 4.340 -0.007 0.000 0.230 161 R C 2.580 178.833 176.300 -0.079 0.000 1.140 161 R CA 1.574 57.666 56.100 -0.013 0.000 0.928 161 R CB -0.609 29.683 30.300 -0.015 0.000 0.834 161 R HN 0.066 nan 8.270 nan 0.000 0.429 162 S N 0.818 116.471 115.700 -0.078 0.000 2.380 162 S HA -0.255 4.211 4.470 -0.007 0.000 0.229 162 S C 1.734 175.983 174.600 -0.585 0.000 1.043 162 S CA 1.839 59.926 58.200 -0.187 0.000 1.038 162 S CB -0.607 62.621 63.200 0.047 0.000 0.872 162 S HN 0.412 nan 8.310 nan 0.000 0.456 163 Y N 2.228 122.055 120.300 -0.787 0.000 2.128 163 Y HA -0.088 4.458 4.550 -0.007 0.000 0.284 163 Y C 1.874 177.540 175.900 -0.390 0.000 1.154 163 Y CA 1.202 58.764 58.100 -0.897 0.000 1.149 163 Y CB -0.641 37.801 38.460 -0.030 0.000 0.976 163 Y HN 0.161 nan 8.280 nan 0.000 0.505 164 L N -0.246 120.681 121.223 -0.493 0.000 2.201 164 L HA -0.152 4.184 4.340 -0.007 0.000 0.212 164 L C 2.672 179.318 176.870 -0.374 0.000 1.105 164 L CA 0.896 55.441 54.840 -0.491 0.000 0.775 164 L CB -0.916 41.034 42.059 -0.181 0.000 0.913 164 L HN 0.413 nan 8.230 nan 0.000 0.440 165 A N 0.220 122.852 122.820 -0.313 0.000 1.840 165 A HA -0.094 4.222 4.320 -0.007 0.000 0.214 165 A C 2.563 179.991 177.584 -0.260 0.000 1.198 165 A CA 1.440 53.337 52.037 -0.234 0.000 0.608 165 A CB -0.787 18.108 19.000 -0.176 0.000 0.839 165 A HN 0.339 nan 8.150 nan 0.000 0.443 166 A N 0.932 123.564 122.820 -0.314 0.000 1.863 166 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 166 A C 1.526 178.990 177.584 -0.199 0.000 1.233 166 A CA 1.976 53.876 52.037 -0.227 0.000 0.655 166 A CB -0.950 17.900 19.000 -0.249 0.000 0.839 166 A HN 0.774 nan 8.150 nan 0.000 0.454 167 R N 0.220 120.554 120.500 -0.277 0.000 2.522 167 R HA 0.406 4.742 4.340 -0.007 0.000 0.284 167 R C 1.000 177.156 176.300 -0.239 0.000 1.032 167 R CA 0.506 56.481 56.100 -0.208 0.000 1.049 167 R CB -0.393 29.747 30.300 -0.266 0.000 0.956 167 R HN 0.269 nan 8.270 nan 0.000 0.422 168 G N 1.444 110.130 108.800 -0.190 0.000 2.800 168 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.190 168 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.190 168 G C 0.439 175.079 174.900 -0.433 0.000 1.468 168 G CA 0.510 45.419 45.100 -0.318 0.000 0.840 168 G HN 0.810 nan 8.290 nan 0.000 0.588 169 H N -1.152 117.893 119.070 -0.042 0.000 3.091 169 H HA 0.259 4.811 4.556 -0.007 0.000 0.249 169 H C 1.197 176.515 175.328 -0.018 0.000 0.985 169 H CA 0.166 56.192 56.048 -0.037 0.000 1.177 169 H CB -0.183 29.566 29.762 -0.023 0.000 1.456 169 H HN 0.339 nan 8.280 nan 0.000 0.467 170 S N 1.605 117.364 115.700 0.098 0.000 2.549 170 S HA -0.037 4.429 4.470 -0.007 0.000 0.286 170 S C 0.541 175.204 174.600 0.104 0.000 1.314 170 S CA -0.203 58.051 58.200 0.090 0.000 1.062 170 S CB 0.382 63.627 63.200 0.075 0.000 0.865 170 S HN 0.295 nan 8.310 nan 0.000 0.498 171 E N 3.117 123.404 120.200 0.146 0.000 2.110 171 E HA 0.123 4.469 4.350 -0.007 0.000 0.300 171 E C -0.661 176.166 176.600 0.377 0.000 1.278 171 E CA -0.327 56.232 56.400 0.265 0.000 1.365 171 E CB -0.013 29.837 29.700 0.249 0.000 1.283 171 E HN 0.399 nan 8.360 nan 0.000 0.490 172 K N 0.068 120.674 120.400 0.343 0.000 2.371 172 K HA 0.499 4.815 4.320 -0.007 0.000 0.251 172 K C -2.807 174.065 176.600 0.453 0.000 0.934 172 K CA -2.517 53.934 56.287 0.274 0.000 0.798 172 K CB 0.704 33.286 32.500 0.138 0.000 1.204 172 K HN -0.170 nan 8.250 nan 0.000 0.427 173 P HA 0.090 nan 4.420 nan 0.000 0.271 173 P C -0.673 176.868 177.300 0.402 0.000 1.233 173 P CA -0.496 62.883 63.100 0.466 0.000 0.789 173 P CB 0.605 32.408 31.700 0.171 0.000 0.951 174 V N 1.277 121.483 119.914 0.487 0.000 2.925 174 V HA 0.195 4.311 4.120 -0.007 0.000 0.311 174 V C 0.188 176.535 176.094 0.420 0.000 1.104 174 V CA -1.088 61.482 62.300 0.450 0.000 0.954 174 V CB 2.050 34.200 31.823 0.544 0.000 1.022 174 V HN 0.425 nan 8.190 nan 0.000 0.427 175 L N 4.461 125.876 121.223 0.321 0.000 2.499 175 L HA 0.426 4.762 4.340 -0.007 0.000 0.273 175 L C -0.669 176.335 176.870 0.225 0.000 1.195 175 L CA 0.628 55.618 54.840 0.250 0.000 0.882 175 L CB 0.556 42.772 42.059 0.263 0.000 1.133 175 L HN 0.638 nan 8.230 nan 0.000 0.483 176 L N 4.657 125.937 121.223 0.094 0.000 2.436 176 L HA 0.579 4.915 4.340 -0.007 0.000 0.268 176 L C -0.823 176.037 176.870 -0.016 0.000 0.974 176 L CA -0.022 54.713 54.840 -0.175 0.000 0.826 176 L CB 2.114 43.935 42.059 -0.398 0.000 1.291 176 L HN 0.644 nan 8.230 nan 0.000 0.406 177 S N 4.466 120.091 115.700 -0.124 0.000 2.438 177 S HA 0.859 5.325 4.470 -0.007 0.000 0.316 177 S C -1.249 173.277 174.600 -0.124 0.000 1.084 177 S CA -0.287 57.906 58.200 -0.011 0.000 1.107 177 S CB 0.935 64.185 63.200 0.083 0.000 0.981 177 S HN 0.992 nan 8.310 nan 0.000 0.466 178 V N 4.493 124.348 119.914 -0.099 0.000 3.023 178 V HA 0.468 4.584 4.120 -0.007 0.000 0.294 178 V C -1.216 174.782 176.094 -0.159 0.000 1.324 178 V CA -0.710 61.489 62.300 -0.169 0.000 0.979 178 V CB 2.190 33.851 31.823 -0.270 0.000 1.093 178 V HN 0.988 nan 8.190 nan 0.000 0.434 179 E N 3.287 123.406 120.200 -0.135 0.000 2.313 179 E HA 0.631 4.977 4.350 -0.007 0.000 0.276 179 E C 0.093 176.591 176.600 -0.170 0.000 1.031 179 E CA 0.346 56.676 56.400 -0.117 0.000 0.857 179 E CB 1.735 31.393 29.700 -0.071 0.000 1.040 179 E HN 1.007 nan 8.360 nan 0.000 0.408 180 G N 1.918 110.598 108.800 -0.201 0.000 2.645 180 G HA2 0.400 4.356 3.960 -0.007 0.000 0.292 180 G HA3 0.400 4.356 3.960 -0.007 0.000 0.292 180 G C -1.530 173.207 174.900 -0.271 0.000 1.415 180 G CA -0.663 44.260 45.100 -0.295 0.000 0.785 180 G HN 0.634 nan 8.290 nan 0.000 0.483 181 H N -1.443 117.391 119.070 -0.394 0.000 3.008 181 H HA 0.625 5.177 4.556 -0.007 0.000 0.354 181 H C -1.618 173.415 175.328 -0.491 0.000 1.252 181 H CA -0.949 54.873 56.048 -0.377 0.000 1.117 181 H CB 1.290 30.957 29.762 -0.159 0.000 1.857 181 H HN 0.312 nan 8.280 nan 0.000 0.547 182 F N 0.455 120.367 119.950 -0.063 0.000 2.370 182 F HA 0.536 5.058 4.527 -0.007 0.000 0.324 182 F C 1.262 177.069 175.800 0.011 0.000 1.116 182 F CA 0.411 58.336 58.000 -0.124 0.000 1.123 182 F CB 1.822 40.732 39.000 -0.149 0.000 1.238 182 F HN 0.833 nan 8.300 nan 0.000 0.536 183 T N 0.784 115.431 114.554 0.154 0.000 2.648 183 T HA 0.455 4.801 4.350 -0.007 0.000 0.300 183 T C -2.295 172.452 174.700 0.078 0.000 1.751 183 T CA -0.738 61.437 62.100 0.125 0.000 0.959 183 T CB 0.364 69.317 68.868 0.141 0.000 1.888 183 T HN 0.289 nan 8.240 nan 0.000 0.480 184 L N 2.546 123.807 121.223 0.063 0.000 2.305 184 L HA 0.706 5.042 4.340 -0.007 0.000 0.284 184 L C 0.018 176.910 176.870 0.037 0.000 1.013 184 L CA -0.006 54.863 54.840 0.049 0.000 0.819 184 L CB 1.313 43.398 42.059 0.044 0.000 1.227 184 L HN 0.634 nan 8.230 nan 0.000 0.417 185 E N 1.340 121.560 120.200 0.033 0.000 2.408 185 E HA 0.509 4.855 4.350 -0.007 0.000 0.275 185 E C -0.420 176.199 176.600 0.032 0.000 0.935 185 E CA -1.032 55.383 56.400 0.026 0.000 0.775 185 E CB 1.937 31.646 29.700 0.015 0.000 1.277 185 E HN 0.648 nan 8.360 nan 0.000 0.455 186 G N 1.132 109.950 108.800 0.030 0.000 2.474 186 G HA2 -0.053 3.903 3.960 -0.007 0.000 0.233 186 G HA3 -0.053 3.903 3.960 -0.007 0.000 0.233 186 G C 0.166 175.090 174.900 0.040 0.000 1.278 186 G CA -0.005 45.115 45.100 0.033 0.000 0.861 186 G HN 0.434 nan 8.290 nan 0.000 0.567 187 N N 1.377 120.101 118.700 0.041 0.000 2.518 187 N HA 0.192 4.928 4.740 -0.007 0.000 0.266 187 N C -0.573 174.966 175.510 0.048 0.000 1.196 187 N CA -1.478 51.600 53.050 0.047 0.000 0.947 187 N CB 1.266 39.778 38.487 0.042 0.000 1.098 187 N HN 0.167 nan 8.380 nan 0.000 0.450 188 P HA -0.083 nan 4.420 nan 0.000 0.228 188 P C -0.447 176.882 177.300 0.048 0.000 1.151 188 P CA 1.270 64.408 63.100 0.064 0.000 0.770 188 P CB 0.488 32.240 31.700 0.086 0.000 0.786 189 D N -1.329 119.095 120.400 0.040 0.000 2.929 189 D HA 0.011 4.647 4.640 -0.007 0.000 0.291 189 D C 1.725 178.042 176.300 0.027 0.000 1.086 189 D CA 1.032 55.050 54.000 0.030 0.000 0.971 189 D CB -0.151 40.665 40.800 0.027 0.000 1.275 189 D HN 0.044 nan 8.370 nan 0.000 0.469 190 T N -0.468 114.104 114.554 0.029 0.000 2.809 190 T HA 0.161 4.507 4.350 -0.007 0.000 0.260 190 T C 1.644 176.360 174.700 0.026 0.000 1.039 190 T CA 1.571 63.687 62.100 0.026 0.000 1.141 190 T CB 0.100 68.984 68.868 0.027 0.000 0.869 190 T HN 0.369 nan 8.240 nan 0.000 0.437 191 G N 1.306 110.124 108.800 0.030 0.000 2.213 191 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.236 191 G HA3 -0.078 3.878 3.960 -0.007 0.000 0.236 191 G C 0.294 175.210 174.900 0.027 0.000 0.991 191 G CA -0.072 45.045 45.100 0.028 0.000 0.629 191 G HN 0.922 nan 8.290 nan 0.000 0.517 192 A N 2.203 125.039 122.820 0.028 0.000 2.450 192 A HA 0.632 4.948 4.320 -0.007 0.000 0.255 192 A C -1.194 176.408 177.584 0.031 0.000 1.096 192 A CA -0.521 51.532 52.037 0.027 0.000 0.778 192 A CB 0.178 19.193 19.000 0.026 0.000 1.031 192 A HN 0.297 nan 8.150 nan 0.000 0.494 193 P HA 0.154 nan 4.420 nan 0.000 0.265 193 P C -0.043 177.280 177.300 0.038 0.000 1.193 193 P CA 0.489 63.609 63.100 0.033 0.000 0.765 193 P CB 0.652 32.370 31.700 0.030 0.000 0.823 194 T N -0.464 114.117 114.554 0.046 0.000 2.778 194 T HA 0.364 4.710 4.350 -0.007 0.000 0.293 194 T C -0.407 174.333 174.700 0.066 0.000 1.144 194 T CA -1.117 61.016 62.100 0.054 0.000 1.010 194 T CB 1.375 70.279 68.868 0.061 0.000 1.325 194 T HN 0.233 nan 8.240 nan 0.000 0.515 195 K N 1.590 122.038 120.400 0.080 0.000 2.349 195 K HA 0.493 4.809 4.320 -0.007 0.000 0.288 195 K C -0.572 176.112 176.600 0.139 0.000 1.058 195 K CA -0.341 56.008 56.287 0.104 0.000 0.953 195 K CB 0.406 32.961 32.500 0.092 0.000 0.997 195 K HN 0.724 nan 8.250 nan 0.000 0.477 196 V N 3.006 122.993 119.914 0.122 0.000 3.049 196 V HA 0.470 4.586 4.120 -0.007 0.000 0.309 196 V C -1.263 174.810 176.094 -0.035 0.000 1.148 196 V CA -1.317 61.035 62.300 0.087 0.000 0.990 196 V CB 1.831 33.680 31.823 0.042 0.000 1.039 196 V HN 0.664 nan 8.190 nan 0.000 0.430 197 L N 4.013 125.155 121.223 -0.135 0.000 2.397 197 L HA 0.852 5.188 4.340 -0.007 0.000 0.271 197 L C 0.349 176.983 176.870 -0.393 0.000 1.148 197 L CA 0.758 55.315 54.840 -0.472 0.000 0.825 197 L CB 0.973 42.737 42.059 -0.491 0.000 1.117 197 L HN 1.246 nan 8.230 nan 0.000 0.456 198 A N 6.782 129.253 122.820 -0.583 0.000 2.335 198 A HA 0.746 5.062 4.320 -0.007 0.000 0.304 198 A C -2.680 174.595 177.584 -0.515 0.000 1.118 198 A CA -1.511 50.214 52.037 -0.520 0.000 0.757 198 A CB 0.776 19.391 19.000 -0.641 0.000 1.188 198 A HN 0.590 nan 8.150 nan 0.000 0.460 199 P HA 0.098 nan 4.420 nan 0.000 0.266 199 P C -0.698 176.505 177.300 -0.162 0.000 1.195 199 P CA 0.397 63.348 63.100 -0.249 0.000 0.768 199 P CB 1.267 32.850 31.700 -0.196 0.000 0.838 200 D N 0.029 120.358 120.400 -0.119 0.000 2.498 200 D HA 0.056 4.692 4.640 -0.007 0.000 0.223 200 D C 0.546 176.812 176.300 -0.055 0.000 1.125 200 D CA 0.714 54.693 54.000 -0.035 0.000 0.835 200 D CB 0.969 41.779 40.800 0.016 0.000 1.086 200 D HN 0.497 nan 8.370 nan 0.000 0.510 201 T N -3.096 111.404 114.554 -0.090 0.000 2.865 201 T HA 0.617 4.963 4.350 -0.007 0.000 0.294 201 T C 1.218 175.857 174.700 -0.102 0.000 1.119 201 T CA -0.291 61.759 62.100 -0.083 0.000 1.007 201 T CB 2.159 70.978 68.868 -0.081 0.000 1.225 201 T HN -0.177 nan 8.240 nan 0.000 0.515 202 A N 0.815 123.585 122.820 -0.083 0.000 1.892 202 A HA 0.457 4.773 4.320 -0.007 0.000 0.218 202 A C 1.641 179.147 177.584 -0.130 0.000 1.188 202 A CA 1.586 53.574 52.037 -0.082 0.000 0.631 202 A CB -1.594 17.373 19.000 -0.055 0.000 0.822 202 A HN 2.520 nan 8.150 nan 0.000 0.447 203 G N -3.884 104.819 108.800 -0.161 0.000 2.663 203 G HA2 0.514 4.470 3.960 -0.007 0.000 0.686 203 G HA3 0.514 4.470 3.960 -0.007 0.000 0.686 203 G C -0.640 174.090 174.900 -0.284 0.000 1.246 203 G CA 0.243 45.182 45.100 -0.269 0.000 0.795 203 G HN 1.567 nan 8.290 nan 0.000 0.627 204 K N 0.073 120.225 120.400 -0.414 0.000 2.507 204 K HA 0.811 5.127 4.320 -0.007 0.000 0.251 204 K C -0.779 175.409 176.600 -0.687 0.000 0.943 204 K CA -0.653 55.371 56.287 -0.438 0.000 0.794 204 K CB 1.271 33.557 32.500 -0.355 0.000 1.188 204 K HN 1.102 nan 8.250 nan 0.000 0.428 205 F N 0.799 120.482 119.950 -0.446 0.000 2.397 205 F HA 0.653 5.176 4.527 -0.006 0.000 0.331 205 F C -0.186 175.298 175.800 -0.528 0.000 1.090 205 F CA -0.563 57.238 58.000 -0.332 0.000 1.065 205 F CB 1.783 40.726 39.000 -0.095 0.000 1.184 205 F HN 0.528 nan 8.300 nan 0.000 0.499 206 Y N 2.962 123.414 120.300 0.253 0.000 2.609 206 Y HA 0.251 4.797 4.550 -0.007 0.000 0.350 206 Y C -1.857 174.136 175.900 0.154 0.000 1.050 206 Y CA -2.577 55.616 58.100 0.155 0.000 1.290 206 Y CB 0.512 39.031 38.460 0.098 0.000 1.094 206 Y HN 0.308 nan 8.280 nan 0.000 0.583 207 P HA -0.154 nan 4.420 nan 0.000 0.216 207 P C -0.023 177.364 177.300 0.145 0.000 1.153 207 P CA 1.515 64.718 63.100 0.172 0.000 0.848 207 P CB 0.437 32.197 31.700 0.101 0.000 0.787 208 N N -0.620 118.165 118.700 0.141 0.000 2.466 208 N HA 0.043 4.779 4.740 -0.007 0.000 0.211 208 N C 0.485 176.052 175.510 0.095 0.000 1.256 208 N CA -0.156 52.954 53.050 0.100 0.000 0.840 208 N CB -0.031 38.507 38.487 0.084 0.000 1.079 208 N HN 0.222 nan 8.380 nan 0.000 0.466 209 Q N 0.152 120.027 119.800 0.126 0.000 2.991 209 Q HA 0.452 4.788 4.340 -0.007 0.000 0.322 209 Q C -1.355 174.704 176.000 0.098 0.000 0.978 209 Q CA -0.640 55.221 55.803 0.097 0.000 0.787 209 Q CB 1.766 30.570 28.738 0.110 0.000 1.492 209 Q HN 0.281 nan 8.270 nan 0.000 0.498 210 D N -2.843 117.601 120.400 0.074 0.000 2.809 210 D HA 0.184 4.820 4.640 -0.007 0.000 0.336 210 D C -0.155 176.170 176.300 0.040 0.000 1.367 210 D CA -0.520 53.517 54.000 0.061 0.000 0.815 210 D CB -0.182 40.642 40.800 0.040 0.000 1.381 210 D HN 0.439 nan 8.370 nan 0.000 0.471 211 c N -0.280 118.333 118.600 0.022 0.000 2.413 211 c HA -0.105 4.461 4.570 -0.007 0.000 0.276 211 c C 2.722 176.817 174.090 0.009 0.000 1.236 211 c CA 1.483 57.819 56.329 0.012 0.000 1.735 211 c CB -1.481 41.027 42.510 -0.004 0.000 2.031 211 c HN 0.659 nan 8.230 nan 0.000 0.474 212 S N 1.297 117.001 115.700 0.006 0.000 2.368 212 S HA -0.154 4.312 4.470 -0.007 0.000 0.226 212 S C 1.091 175.690 174.600 -0.002 0.000 1.044 212 S CA 1.462 59.663 58.200 0.003 0.000 1.062 212 S CB -0.719 62.483 63.200 0.003 0.000 0.931 212 S HN 0.836 nan 8.310 nan 0.000 0.440 213 S N 2.700 118.399 115.700 -0.003 0.000 2.752 213 S HA 0.327 4.793 4.470 -0.007 0.000 0.329 213 S C 0.311 174.888 174.600 -0.038 0.000 1.204 213 S CA -0.304 57.886 58.200 -0.018 0.000 1.252 213 S CB -1.061 62.130 63.200 -0.015 0.000 1.053 213 S HN 0.377 nan 8.310 nan 0.000 0.533 214 L N 0.000 121.202 121.223 -0.035 0.000 2.949 214 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 214 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 214 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 214 L HN 0.000 nan 8.230 nan 0.000 0.502