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 2aaz_1_P DATA FIRST_RESID 16 DATA SEQUENCE PDHEEYQYLD LIRRIINVGE VRPDRTGTGT VALFAPPSFR FSLADNTLPL DATA SEQUENCE LTTKRVFLRG VIAELLWFVS GCTDAKMLSS QGVGIWDGNG SKEFLEKVGL DATA SEQUENCE GHRREGDLGP VYGFQWRHFG AEYTDADGDY KGKGVDQLQR VIDTIKNNPT DATA SEQUENCE DRRIILSAWN PKDLPLMALP PCHMFCQFFV SLPPXXXPGS KPKLSCLMYQ DATA SEQUENCE RSCDLGLGVP FNIASYALLT HMIALITDTE PHEFILQMGD AHVYRDHVEP DATA SEQUENCE LKTQLEREPR DFPKLKWARS KEEIGDIDGF KVEDFVVEGY KPWGKIDMKM DATA SEQUENCE SA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.338 177.300 0.063 0.000 1.155 16 P CA 0.000 63.070 63.100 -0.049 0.000 0.800 16 P CB 0.000 31.637 31.700 -0.106 0.000 0.726 17 D N -0.713 119.761 120.400 0.122 0.000 2.339 17 D HA -0.015 4.625 4.640 -0.000 0.000 0.217 17 D C 0.424 176.818 176.300 0.156 0.000 1.050 17 D CA 0.263 54.326 54.000 0.105 0.000 0.856 17 D CB 0.055 40.883 40.800 0.048 0.000 0.922 17 D HN 0.413 nan 8.370 nan 0.000 0.518 18 H N 2.162 121.335 119.070 0.172 0.000 3.107 18 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 18 H C 0.919 176.278 175.328 0.051 0.000 0.981 18 H CA 0.784 56.858 56.048 0.043 0.000 1.443 18 H CB 0.693 30.404 29.762 -0.085 0.000 1.479 18 H HN 0.100 nan 8.280 nan 0.000 0.564 19 E N 3.182 123.431 120.200 0.081 0.000 2.267 19 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 19 E C 1.625 178.441 176.600 0.359 0.000 0.998 19 E CA 1.074 57.601 56.400 0.212 0.000 0.830 19 E CB 0.177 30.104 29.700 0.378 0.000 0.751 19 E HN 0.735 nan 8.360 nan 0.000 0.491 20 E N 0.006 120.496 120.200 0.483 0.000 2.268 20 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 20 E C 1.174 177.810 176.600 0.060 0.000 0.995 20 E CA 0.601 57.161 56.400 0.266 0.000 0.836 20 E CB -0.018 29.647 29.700 -0.059 0.000 0.763 20 E HN 0.430 nan 8.360 nan 0.000 0.491 21 Y N 0.697 121.059 120.300 0.104 0.000 2.403 21 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 21 Y C 2.318 178.197 175.900 -0.036 0.000 1.143 21 Y CA 1.031 59.146 58.100 0.026 0.000 1.257 21 Y CB 0.102 38.568 38.460 0.010 0.000 0.984 21 Y HN 0.147 nan 8.280 nan 0.000 0.550 22 Q N -0.959 118.836 119.800 -0.009 0.000 2.050 22 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 22 Q C 1.886 177.650 176.000 -0.394 0.000 0.980 22 Q CA 2.070 57.683 55.803 -0.317 0.000 0.840 22 Q CB -0.465 27.814 28.738 -0.766 0.000 0.898 22 Q HN 0.653 nan 8.270 nan 0.000 0.424 23 Y N 1.131 121.172 120.300 -0.430 0.000 2.163 23 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 23 Y C 1.820 177.769 175.900 0.081 0.000 1.136 23 Y CA 1.344 59.395 58.100 -0.083 0.000 1.147 23 Y CB -0.100 38.408 38.460 0.081 0.000 0.987 23 Y HN -0.008 nan 8.280 nan 0.000 0.509 24 L N -0.131 121.168 121.223 0.127 0.000 2.046 24 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 24 L C 2.069 178.952 176.870 0.021 0.000 1.077 24 L CA 1.502 56.377 54.840 0.058 0.000 0.747 24 L CB -0.648 41.505 42.059 0.156 0.000 0.896 24 L HN 0.193 nan 8.230 nan 0.000 0.432 25 D N 0.061 120.501 120.400 0.067 0.000 2.117 25 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 25 D C 2.056 178.376 176.300 0.034 0.000 0.987 25 D CA 1.014 55.043 54.000 0.049 0.000 0.829 25 D CB -0.135 40.697 40.800 0.053 0.000 0.961 25 D HN 0.113 nan 8.370 nan 0.000 0.460 26 L N 0.737 121.997 121.223 0.061 0.000 2.046 26 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 26 L C 2.072 178.940 176.870 -0.003 0.000 1.077 26 L CA 1.294 56.184 54.840 0.084 0.000 0.747 26 L CB -0.468 41.743 42.059 0.253 0.000 0.896 26 L HN 0.003 nan 8.230 nan 0.000 0.432 27 I N -0.708 119.810 120.570 -0.086 0.000 2.226 27 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 27 I C 2.733 178.825 176.117 -0.041 0.000 1.100 27 I CA 1.460 62.697 61.300 -0.105 0.000 1.374 27 I CB -0.368 37.513 38.000 -0.197 0.000 1.057 27 I HN 0.321 nan 8.210 nan 0.000 0.413 28 R N 1.095 121.579 120.500 -0.027 0.000 2.081 28 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 28 R C 2.522 178.821 176.300 -0.002 0.000 1.131 28 R CA 1.594 57.689 56.100 -0.007 0.000 0.960 28 R CB -0.225 30.076 30.300 0.001 0.000 0.856 28 R HN 0.232 nan 8.270 nan 0.000 0.436 29 R N 0.482 120.983 120.500 0.003 0.000 2.075 29 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 29 R C 2.257 178.561 176.300 0.006 0.000 1.126 29 R CA 1.690 57.794 56.100 0.007 0.000 0.963 29 R CB -0.270 30.038 30.300 0.014 0.000 0.858 29 R HN 0.288 nan 8.270 nan 0.000 0.435 30 I N 0.700 121.272 120.570 0.004 0.000 2.226 30 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 30 I C 2.253 178.374 176.117 0.008 0.000 1.100 30 I CA 1.336 62.640 61.300 0.006 0.000 1.374 30 I CB -0.216 37.784 38.000 0.001 0.000 1.057 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 I N 0.631 121.205 120.570 0.006 0.000 2.252 31 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 31 I C 2.080 178.202 176.117 0.008 0.000 1.102 31 I CA 1.688 62.994 61.300 0.010 0.000 1.385 31 I CB -0.557 37.450 38.000 0.011 0.000 1.064 31 I HN 0.322 nan 8.210 nan 0.000 0.414 32 N N 0.309 119.013 118.700 0.006 0.000 2.092 32 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 32 N C 1.455 176.968 175.510 0.005 0.000 1.040 32 N CA 1.632 54.685 53.050 0.005 0.000 0.845 32 N CB 0.142 38.631 38.487 0.003 0.000 1.017 32 N HN 0.237 nan 8.380 nan 0.000 0.426 33 V N -2.313 117.605 119.914 0.007 0.000 3.427 33 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 33 V C 0.787 176.887 176.094 0.011 0.000 1.412 33 V CA -0.587 61.718 62.300 0.008 0.000 1.086 33 V CB -0.026 31.802 31.823 0.008 0.000 0.964 33 V HN 0.077 nan 8.190 nan 0.000 0.439 34 G N 0.845 109.652 108.800 0.011 0.000 2.636 34 G HA2 0.311 4.271 3.960 -0.000 0.000 0.246 34 G HA3 0.311 4.271 3.960 -0.000 0.000 0.246 34 G C -0.347 174.559 174.900 0.010 0.000 1.216 34 G CA -0.168 44.941 45.100 0.014 0.000 0.854 34 G HN 0.610 nan 8.290 nan 0.000 0.572 35 E N 0.139 120.345 120.200 0.011 0.000 2.174 35 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 35 E C -0.354 176.241 176.600 -0.008 0.000 0.992 35 E CA -0.718 55.683 56.400 0.002 0.000 0.803 35 E CB 1.220 30.922 29.700 0.004 0.000 1.090 35 E HN 0.143 nan 8.360 nan 0.000 0.396 36 V N 5.744 125.652 119.914 -0.010 0.000 2.479 36 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 36 V C 0.252 176.330 176.094 -0.027 0.000 1.031 36 V CA 0.374 62.663 62.300 -0.018 0.000 1.038 36 V CB 0.264 32.080 31.823 -0.011 0.000 0.981 36 V HN 0.694 nan 8.190 nan 0.000 0.478 37 R N 4.676 125.149 120.500 -0.044 0.000 2.771 37 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 37 R C -2.899 173.365 176.300 -0.061 0.000 0.987 37 R CA -1.794 54.274 56.100 -0.052 0.000 0.908 37 R CB 2.015 32.276 30.300 -0.066 0.000 1.213 37 R HN 0.385 nan 8.270 nan 0.000 0.468 38 P HA 0.193 nan 4.420 nan 0.000 0.276 38 P C -1.301 175.968 177.300 -0.052 0.000 1.261 38 P CA -0.294 62.785 63.100 -0.035 0.000 0.800 38 P CB 0.684 32.372 31.700 -0.020 0.000 1.066 39 D N -1.263 119.118 120.400 -0.031 0.000 2.643 39 D HA 0.135 4.775 4.640 -0.000 0.000 0.283 39 D C 0.578 176.890 176.300 0.020 0.000 1.242 39 D CA -0.728 53.252 54.000 -0.034 0.000 0.863 39 D CB 0.898 41.643 40.800 -0.092 0.000 1.382 39 D HN 0.208 nan 8.370 nan 0.000 0.444 40 R N -0.377 120.147 120.500 0.039 0.000 2.103 40 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 40 R C 1.970 178.329 176.300 0.099 0.000 1.142 40 R CA 2.837 58.981 56.100 0.074 0.000 0.960 40 R CB -0.710 29.651 30.300 0.101 0.000 0.858 40 R HN 0.679 nan 8.270 nan 0.000 0.439 41 T N -3.527 111.103 114.554 0.127 0.000 2.915 41 T HA 0.055 4.405 4.350 -0.000 0.000 0.269 41 T C 1.533 176.289 174.700 0.095 0.000 1.071 41 T CA 1.289 63.465 62.100 0.127 0.000 1.132 41 T CB -0.075 68.882 68.868 0.148 0.000 0.878 41 T HN 0.535 nan 8.240 nan 0.000 0.479 42 G N 0.437 109.287 108.800 0.085 0.000 2.195 42 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 42 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 42 G C 1.103 176.039 174.900 0.060 0.000 0.984 42 G CA 0.983 46.118 45.100 0.059 0.000 0.633 42 G HN 1.079 nan 8.290 nan 0.000 0.525 43 T N -1.070 113.540 114.554 0.094 0.000 3.054 43 T HA 0.482 4.832 4.350 -0.000 0.000 0.259 43 T C 1.828 176.582 174.700 0.090 0.000 1.092 43 T CA 1.598 63.755 62.100 0.094 0.000 1.121 43 T CB 0.286 69.221 68.868 0.113 0.000 0.912 43 T HN 2.413 nan 8.240 nan 0.000 0.489 44 G N 0.583 109.427 108.800 0.074 0.000 2.712 44 G HA2 0.246 4.206 3.960 -0.000 0.000 0.686 44 G HA3 0.246 4.206 3.960 -0.000 0.000 0.686 44 G C -0.282 174.578 174.900 -0.067 0.000 1.321 44 G CA -0.177 44.922 45.100 -0.003 0.000 0.813 44 G HN 1.490 nan 8.290 nan 0.000 0.599 45 T N -3.247 111.223 114.554 -0.140 0.000 2.754 45 T HA 0.831 5.181 4.350 -0.000 0.000 0.296 45 T C -0.884 173.758 174.700 -0.095 0.000 1.205 45 T CA -0.021 61.962 62.100 -0.195 0.000 1.009 45 T CB 1.945 70.568 68.868 -0.408 0.000 1.368 45 T HN 2.244 nan 8.240 nan 0.000 0.509 46 V N 0.449 120.329 119.914 -0.056 0.000 2.531 46 V HA 0.883 5.003 4.120 -0.000 0.000 0.301 46 V C -0.502 175.597 176.094 0.009 0.000 1.034 46 V CA 0.006 62.296 62.300 -0.017 0.000 0.865 46 V CB 0.588 32.411 31.823 0.000 0.000 0.995 46 V HN 1.590 nan 8.190 nan 0.000 0.424 47 A N 6.484 129.315 122.820 0.017 0.000 2.569 47 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 47 A C -1.769 175.848 177.584 0.055 0.000 1.136 47 A CA -0.757 51.312 52.037 0.053 0.000 0.710 47 A CB 1.940 20.985 19.000 0.075 0.000 1.303 47 A HN 0.891 nan 8.150 nan 0.000 0.413 48 L N 0.206 121.474 121.223 0.075 0.000 2.409 48 L HA 0.576 4.916 4.340 -0.000 0.000 0.262 48 L C -1.389 175.569 176.870 0.146 0.000 0.992 48 L CA -0.454 54.437 54.840 0.085 0.000 0.817 48 L CB 2.234 44.316 42.059 0.038 0.000 1.350 48 L HN 0.758 nan 8.230 nan 0.000 0.411 49 F N 2.631 122.578 119.950 -0.005 0.000 2.421 49 F HA 0.636 5.163 4.527 -0.000 0.000 0.337 49 F C 0.768 176.563 175.800 -0.008 0.000 1.105 49 F CA -0.325 57.674 58.000 -0.002 0.000 1.049 49 F CB 1.580 40.585 39.000 0.008 0.000 1.139 49 F HN 0.665 nan 8.300 nan 0.000 0.479 50 A N 4.774 127.097 122.820 -0.829 0.000 2.466 50 A HA -0.151 4.169 4.320 -0.000 0.000 0.295 50 A C -2.396 174.999 177.584 -0.314 0.000 1.465 50 A CA 0.390 52.017 52.037 -0.683 0.000 0.744 50 A CB -2.612 15.855 19.000 -0.888 0.000 1.098 50 A HN 0.541 nan 8.150 nan 0.000 0.402 51 P HA 0.439 nan 4.420 nan 0.000 0.274 51 P C -2.550 174.662 177.300 -0.148 0.000 1.256 51 P CA -1.462 61.553 63.100 -0.142 0.000 0.795 51 P CB -0.277 31.355 31.700 -0.113 0.000 1.038 52 P HA -0.018 nan 4.420 nan 0.000 0.265 52 P C 0.343 177.591 177.300 -0.087 0.000 1.187 52 P CA 0.458 63.522 63.100 -0.060 0.000 0.766 52 P CB 0.057 31.754 31.700 -0.005 0.000 0.820 53 S N 2.569 118.205 115.700 -0.106 0.000 2.593 53 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 53 S C -0.136 174.476 174.600 0.021 0.000 1.334 53 S CA -0.435 57.672 58.200 -0.155 0.000 1.015 53 S CB 0.022 63.126 63.200 -0.160 0.000 0.912 53 S HN 0.110 nan 8.310 nan 0.000 0.541 54 F N 1.012 120.833 119.950 -0.215 0.000 2.379 54 F HA 0.543 5.070 4.527 -0.000 0.000 0.332 54 F C 1.092 176.610 175.800 -0.470 0.000 1.096 54 F CA -1.276 56.528 58.000 -0.326 0.000 1.105 54 F CB 1.112 39.990 39.000 -0.203 0.000 1.189 54 F HN 0.567 nan 8.300 nan 0.000 0.515 55 R N 2.678 122.911 120.500 -0.445 0.000 2.532 55 R HA 0.565 4.905 4.340 -0.000 0.000 0.297 55 R C -1.879 174.079 176.300 -0.571 0.000 0.984 55 R CA -0.638 55.228 56.100 -0.390 0.000 0.884 55 R CB 1.854 32.019 30.300 -0.226 0.000 1.182 55 R HN 0.339 nan 8.270 nan 0.000 0.442 56 F N 0.345 120.304 119.950 0.015 0.000 2.529 56 F HA 0.299 4.826 4.527 0.000 0.000 0.320 56 F C 0.613 176.437 175.800 0.039 0.000 1.118 56 F CA -0.759 57.287 58.000 0.076 0.000 0.915 56 F CB 2.320 41.410 39.000 0.150 0.000 1.161 56 F HN 0.319 nan 8.300 nan 0.000 0.445 57 S N 3.372 119.186 115.700 0.190 0.000 2.548 57 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 57 S C 0.412 175.077 174.600 0.107 0.000 1.315 57 S CA -0.416 57.824 58.200 0.068 0.000 1.050 57 S CB 0.357 63.584 63.200 0.045 0.000 0.918 57 S HN 0.705 nan 8.310 nan 0.000 0.497 58 L N 3.680 124.937 121.223 0.056 0.000 2.808 58 L HA 0.382 4.722 4.340 -0.000 0.000 0.246 58 L C 1.123 178.062 176.870 0.114 0.000 1.153 58 L CA -0.399 54.487 54.840 0.076 0.000 0.956 58 L CB -0.406 41.620 42.059 -0.054 0.000 1.270 58 L HN 0.688 nan 8.230 nan 0.000 0.528 59 A N -0.188 122.694 122.820 0.104 0.000 2.406 59 A HA 0.166 4.486 4.320 -0.000 0.000 0.243 59 A C 0.551 178.206 177.584 0.119 0.000 1.082 59 A CA -0.019 52.096 52.037 0.130 0.000 0.786 59 A CB 0.055 19.136 19.000 0.135 0.000 1.029 59 A HN 0.520 nan 8.150 nan 0.000 0.495 60 D N 0.078 120.543 120.400 0.108 0.000 2.772 60 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 60 D C 0.160 176.501 176.300 0.069 0.000 1.143 60 D CA 1.456 55.504 54.000 0.080 0.000 0.700 60 D CB -1.673 39.167 40.800 0.066 0.000 1.076 60 D HN 0.823 nan 8.370 nan 0.000 0.430 61 N N -2.142 116.618 118.700 0.099 0.000 2.708 61 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 61 N C -0.492 175.015 175.510 -0.005 0.000 1.123 61 N CA 1.547 54.623 53.050 0.043 0.000 0.739 61 N CB -1.352 37.098 38.487 -0.062 0.000 1.113 61 N HN 0.315 nan 8.380 nan 0.000 0.561 62 T N 0.795 115.402 114.554 0.089 0.000 2.901 62 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 62 T C 0.200 174.922 174.700 0.035 0.000 1.012 62 T CA -0.222 61.915 62.100 0.063 0.000 1.135 62 T CB 1.138 70.076 68.868 0.115 0.000 0.936 62 T HN 0.218 nan 8.240 nan 0.000 0.539 63 L N 6.765 127.925 121.223 -0.105 0.000 2.342 63 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 63 L C -2.335 174.228 176.870 -0.512 0.000 0.997 63 L CA -2.351 52.347 54.840 -0.237 0.000 0.838 63 L CB 1.581 43.459 42.059 -0.302 0.000 1.224 63 L HN 0.294 nan 8.230 nan 0.000 0.416 64 P HA 0.041 nan 4.420 nan 0.000 0.235 64 P C -0.638 175.995 177.300 -1.110 0.000 1.765 64 P CA -0.179 61.978 63.100 -1.571 0.000 1.034 64 P CB 0.069 31.012 31.700 -1.262 0.000 1.984 65 L N 3.320 124.083 121.223 -0.767 0.000 2.255 65 L HA 0.217 4.557 4.340 -0.000 0.000 0.289 65 L C 0.257 177.100 176.870 -0.045 0.000 1.046 65 L CA -0.742 53.836 54.840 -0.436 0.000 0.816 65 L CB 0.237 41.953 42.059 -0.573 0.000 1.197 65 L HN 0.087 nan 8.230 nan 0.000 0.427 66 L N 4.409 125.619 121.223 -0.023 0.000 2.593 66 L HA -0.017 4.323 4.340 -0.000 0.000 0.287 66 L C 1.320 178.369 176.870 0.299 0.000 1.243 66 L CA 0.791 55.727 54.840 0.161 0.000 0.890 66 L CB 0.100 42.103 42.059 -0.093 0.000 1.134 66 L HN 0.836 nan 8.230 nan 0.000 0.502 67 T N -4.402 110.316 114.554 0.273 0.000 2.985 67 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 67 T C 1.379 176.215 174.700 0.227 0.000 1.021 67 T CA 0.346 62.579 62.100 0.221 0.000 0.957 67 T CB -0.058 68.895 68.868 0.143 0.000 1.047 67 T HN 0.721 nan 8.240 nan 0.000 0.511 68 T N 0.521 115.177 114.554 0.171 0.000 3.163 68 T HA 0.184 4.534 4.350 -0.000 0.000 0.260 68 T C 0.363 175.154 174.700 0.153 0.000 1.156 68 T CA -0.007 62.190 62.100 0.160 0.000 1.072 68 T CB -0.672 68.207 68.868 0.017 0.000 0.937 68 T HN 0.841 nan 8.240 nan 0.000 0.528 69 K N -0.386 120.114 120.400 0.167 0.000 2.610 69 K HA 0.394 4.714 4.320 -0.000 0.000 0.278 69 K C -1.367 175.312 176.600 0.131 0.000 0.964 69 K CA -1.153 55.216 56.287 0.135 0.000 0.859 69 K CB 1.305 33.865 32.500 0.099 0.000 1.434 69 K HN -0.044 nan 8.250 nan 0.000 0.410 70 R N 2.308 122.869 120.500 0.102 0.000 2.370 70 R HA 0.234 4.574 4.340 -0.000 0.000 0.309 70 R C -0.946 175.454 176.300 0.167 0.000 1.059 70 R CA -0.385 55.782 56.100 0.112 0.000 0.981 70 R CB 0.666 30.996 30.300 0.051 0.000 0.972 70 R HN 0.449 nan 8.270 nan 0.000 0.437 71 V N 6.670 126.730 119.914 0.244 0.000 2.439 71 V HA 0.136 4.256 4.120 -0.000 0.000 0.282 71 V C 0.240 176.419 176.094 0.142 0.000 1.039 71 V CA -0.547 61.834 62.300 0.136 0.000 0.913 71 V CB 1.377 33.185 31.823 -0.024 0.000 0.983 71 V HN 0.732 nan 8.190 nan 0.000 0.460 72 F N 5.047 124.965 119.950 -0.052 0.000 2.670 72 F HA 0.041 4.568 4.527 -0.000 0.000 0.345 72 F C 1.328 176.967 175.800 -0.268 0.000 1.303 72 F CA -0.483 57.478 58.000 -0.064 0.000 1.172 72 F CB 0.319 39.387 39.000 0.113 0.000 1.602 72 F HN 0.600 nan 8.300 nan 0.000 0.679 73 L N 4.350 125.492 121.223 -0.134 0.000 1.990 73 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 73 L C 2.599 179.174 176.870 -0.491 0.000 1.072 73 L CA 2.039 56.657 54.840 -0.370 0.000 0.755 73 L CB -0.742 41.152 42.059 -0.274 0.000 0.889 73 L HN 0.589 nan 8.230 nan 0.000 0.432 74 R N -0.781 119.468 120.500 -0.419 0.000 2.105 74 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 74 R C 2.157 177.970 176.300 -0.811 0.000 1.135 74 R CA 1.505 57.313 56.100 -0.487 0.000 0.967 74 R CB -0.796 29.375 30.300 -0.214 0.000 0.861 74 R HN 0.592 nan 8.270 nan 0.000 0.442 75 G N -0.307 107.564 108.800 -1.548 0.000 2.408 75 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 75 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 75 G C 1.364 175.956 174.900 -0.514 0.000 1.150 75 G CA 0.812 45.212 45.100 -1.167 0.000 0.776 75 G HN 0.223 nan 8.290 nan 0.000 0.542 76 V N 1.311 120.838 119.914 -0.646 0.000 2.261 76 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 76 V C 2.790 178.625 176.094 -0.431 0.000 1.047 76 V CA 1.601 63.581 62.300 -0.532 0.000 1.015 76 V CB -0.462 30.928 31.823 -0.723 0.000 0.642 76 V HN 0.387 nan 8.190 nan 0.000 0.446 77 I N 0.587 120.844 120.570 -0.521 0.000 2.163 77 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 77 I C 2.733 178.598 176.117 -0.421 0.000 1.085 77 I CA 1.603 62.548 61.300 -0.592 0.000 1.347 77 I CB -0.718 36.835 38.000 -0.745 0.000 1.044 77 I HN 0.295 nan 8.210 nan 0.000 0.408 78 A N 0.456 123.062 122.820 -0.356 0.000 1.883 78 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 78 A C 2.352 179.814 177.584 -0.203 0.000 1.186 78 A CA 2.171 54.064 52.037 -0.241 0.000 0.624 78 A CB -0.782 18.068 19.000 -0.249 0.000 0.822 78 A HN 0.538 nan 8.150 nan 0.000 0.444 79 E N -0.674 119.367 120.200 -0.266 0.000 2.077 79 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 79 E C 1.919 178.203 176.600 -0.527 0.000 0.989 79 E CA 1.416 57.620 56.400 -0.326 0.000 0.800 79 E CB -0.202 29.339 29.700 -0.265 0.000 0.746 79 E HN 0.444 nan 8.360 nan 0.000 0.452 80 L N 1.010 122.013 121.223 -0.366 0.000 2.017 80 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 80 L C 2.200 179.063 176.870 -0.013 0.000 1.073 80 L CA 1.599 56.331 54.840 -0.180 0.000 0.745 80 L CB -0.475 41.510 42.059 -0.124 0.000 0.894 80 L HN 0.225 nan 8.230 nan 0.000 0.432 81 L N -2.062 119.150 121.223 -0.019 0.000 2.191 81 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 81 L C 2.344 179.310 176.870 0.159 0.000 1.103 81 L CA 1.224 56.122 54.840 0.096 0.000 0.769 81 L CB -0.740 41.376 42.059 0.095 0.000 0.908 81 L HN 0.524 nan 8.230 nan 0.000 0.438 82 W N 0.750 121.979 121.300 -0.118 0.000 2.379 82 W HA -0.179 4.481 4.660 -0.000 0.000 0.307 82 W C 2.222 178.748 176.519 0.011 0.000 1.200 82 W CA 1.111 58.402 57.345 -0.090 0.000 1.297 82 W CB -0.325 29.012 29.460 -0.204 0.000 1.140 82 W HN -0.031 nan 8.180 nan 0.000 0.507 83 F N 0.465 120.383 119.950 -0.053 0.000 2.069 83 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 83 F C 2.472 178.187 175.800 -0.141 0.000 1.113 83 F CA 1.667 59.442 58.000 -0.374 0.000 1.214 83 F CB -1.604 37.059 39.000 -0.562 0.000 0.978 83 F HN -0.309 nan 8.300 nan 0.000 0.474 84 V N 0.405 120.502 119.914 0.305 0.000 2.324 84 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 84 V C 2.453 178.656 176.094 0.182 0.000 1.060 84 V CA 2.192 64.674 62.300 0.303 0.000 1.042 84 V CB -1.392 30.578 31.823 0.245 0.000 0.650 84 V HN 0.528 nan 8.190 nan 0.000 0.450 85 S N 0.029 115.807 115.700 0.131 0.000 2.507 85 S HA 0.070 4.540 4.470 -0.000 0.000 0.235 85 S C 1.771 176.427 174.600 0.093 0.000 0.988 85 S CA 1.093 59.361 58.200 0.113 0.000 0.944 85 S CB -0.065 63.209 63.200 0.122 0.000 0.762 85 S HN 1.344 nan 8.310 nan 0.000 0.526 86 G N 0.081 108.899 108.800 0.031 0.000 2.179 86 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 86 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 86 G C 0.331 175.247 174.900 0.027 0.000 0.977 86 G CA 0.021 45.151 45.100 0.049 0.000 0.641 86 G HN 0.926 nan 8.290 nan 0.000 0.533 87 C N 1.670 120.891 119.300 -0.130 0.000 2.644 87 C HA 0.661 5.121 4.460 -0.000 0.000 0.417 87 C C 1.940 176.651 174.990 -0.466 0.000 1.304 87 C CA 1.241 60.173 59.018 -0.143 0.000 2.035 87 C CB 0.460 28.189 27.740 -0.018 0.000 2.673 87 C HN 0.996 nan 8.230 nan 0.000 0.602 88 T N -0.280 114.225 114.554 -0.082 0.000 3.231 88 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 88 T C -0.378 174.488 174.700 0.278 0.000 1.001 88 T CA -0.153 61.904 62.100 -0.072 0.000 0.920 88 T CB -0.270 68.570 68.868 -0.045 0.000 1.140 88 T HN 0.731 nan 8.240 nan 0.000 0.525 89 D N 1.459 122.118 120.400 0.431 0.000 2.359 89 D HA 0.602 5.242 4.640 -0.000 0.000 0.230 89 D C 1.275 177.819 176.300 0.407 0.000 1.118 89 D CA -0.404 53.815 54.000 0.366 0.000 0.844 89 D CB 1.505 42.461 40.800 0.260 0.000 1.059 89 D HN 0.189 nan 8.370 nan 0.000 0.493 90 A N 5.115 128.077 122.820 0.236 0.000 2.070 90 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 90 A C 1.917 179.468 177.584 -0.054 0.000 1.159 90 A CA 0.947 52.977 52.037 -0.013 0.000 0.656 90 A CB -0.199 18.836 19.000 0.058 0.000 0.800 90 A HN 0.455 nan 8.150 nan 0.000 0.453 91 K N -0.545 119.878 120.400 0.037 0.000 2.280 91 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 91 K C 1.546 178.147 176.600 0.002 0.000 1.047 91 K CA 0.822 57.123 56.287 0.022 0.000 0.942 91 K CB -0.364 32.167 32.500 0.051 0.000 0.739 91 K HN 0.445 nan 8.250 nan 0.000 0.457 92 M N 0.092 119.701 119.600 0.016 0.000 2.476 92 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 92 M C 1.975 178.204 176.300 -0.118 0.000 1.079 92 M CA 1.052 56.362 55.300 0.017 0.000 1.104 92 M CB -0.593 32.114 32.600 0.178 0.000 1.409 92 M HN 0.053 nan 8.290 nan 0.000 0.467 93 L N -0.749 120.314 121.223 -0.265 0.000 2.269 93 L HA -0.033 4.307 4.340 -0.000 0.000 0.200 93 L C 2.525 179.315 176.870 -0.133 0.000 1.069 93 L CA 0.879 55.541 54.840 -0.297 0.000 0.804 93 L CB -0.596 41.161 42.059 -0.503 0.000 0.987 93 L HN 0.300 nan 8.230 nan 0.000 0.468 94 S N -0.395 115.249 115.700 -0.094 0.000 2.423 94 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 94 S C 2.072 176.664 174.600 -0.014 0.000 1.014 94 S CA 1.127 59.306 58.200 -0.034 0.000 0.965 94 S CB -0.581 62.608 63.200 -0.018 0.000 0.785 94 S HN 0.497 nan 8.310 nan 0.000 0.495 95 S N 2.224 117.915 115.700 -0.015 0.000 2.447 95 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 95 S C 1.699 176.302 174.600 0.005 0.000 1.006 95 S CA 0.636 58.838 58.200 0.002 0.000 0.957 95 S CB -0.683 62.523 63.200 0.011 0.000 0.773 95 S HN 0.897 nan 8.310 nan 0.000 0.507 96 Q N 0.196 119.993 119.800 -0.005 0.000 2.189 96 Q HA 0.523 4.863 4.340 -0.000 0.000 0.221 96 Q C 0.930 176.947 176.000 0.029 0.000 0.848 96 Q CA 0.045 55.852 55.803 0.006 0.000 1.007 96 Q CB -0.079 28.654 28.738 -0.009 0.000 1.116 96 Q HN 0.534 nan 8.270 nan 0.000 0.481 97 G N 0.343 109.165 108.800 0.037 0.000 2.136 97 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 97 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 97 G C -0.176 174.814 174.900 0.151 0.000 0.989 97 G CA 0.159 45.306 45.100 0.078 0.000 0.682 97 G HN 0.301 nan 8.290 nan 0.000 0.522 98 V N 0.297 120.264 119.914 0.088 0.000 2.326 98 V HA 0.691 4.811 4.120 -0.000 0.000 0.281 98 V C 1.030 177.142 176.094 0.029 0.000 1.015 98 V CA 0.257 62.629 62.300 0.119 0.000 0.823 98 V CB 1.373 33.172 31.823 -0.040 0.000 1.009 98 V HN 0.679 nan 8.190 nan 0.000 0.436 99 G N 3.601 112.433 108.800 0.053 0.000 3.805 99 G HA2 0.160 4.120 3.960 -0.000 0.000 0.290 99 G HA3 0.160 4.120 3.960 -0.000 0.000 0.290 99 G C 1.054 175.915 174.900 -0.065 0.000 1.077 99 G CA 0.057 45.150 45.100 -0.011 0.000 0.852 99 G HN 0.843 nan 8.290 nan 0.000 0.531 100 I N -4.514 115.990 120.570 -0.110 0.000 2.567 100 I HA 0.025 4.195 4.170 -0.000 0.000 0.257 100 I C 1.643 177.495 176.117 -0.443 0.000 1.184 100 I CA 0.770 61.885 61.300 -0.308 0.000 1.451 100 I CB -0.033 37.707 38.000 -0.433 0.000 1.089 100 I HN 0.209 nan 8.210 nan 0.000 0.441 101 W N 1.394 122.602 121.300 -0.153 0.000 3.132 101 W HA 0.186 4.846 4.660 -0.000 0.000 0.364 101 W C 1.426 177.886 176.519 -0.098 0.000 1.129 101 W CA -0.495 56.780 57.345 -0.118 0.000 1.815 101 W CB 0.206 29.582 29.460 -0.139 0.000 1.099 101 W HN 0.039 nan 8.180 nan 0.000 0.605 102 D N -0.294 120.138 120.400 0.053 0.000 2.144 102 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 102 D C 2.388 178.695 176.300 0.013 0.000 0.978 102 D CA 1.712 55.733 54.000 0.035 0.000 0.833 102 D CB -0.778 40.020 40.800 -0.002 0.000 0.961 102 D HN 0.229 nan 8.370 nan 0.000 0.470 103 G N 0.682 109.448 108.800 -0.057 0.000 2.421 103 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 103 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 103 G C 1.438 176.224 174.900 -0.190 0.000 1.171 103 G CA 0.636 45.666 45.100 -0.116 0.000 0.775 103 G HN 0.273 nan 8.290 nan 0.000 0.543 104 N N 0.183 118.760 118.700 -0.204 0.000 2.398 104 N HA 0.182 4.922 4.740 -0.000 0.000 0.188 104 N C 1.826 177.398 175.510 0.104 0.000 1.122 104 N CA 0.617 53.436 53.050 -0.385 0.000 0.866 104 N CB 0.393 38.763 38.487 -0.196 0.000 0.970 104 N HN 0.300 nan 8.380 nan 0.000 0.462 105 G N -0.304 108.590 108.800 0.156 0.000 3.126 105 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.224 105 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.224 105 G C 0.306 175.295 174.900 0.149 0.000 1.142 105 G CA -0.278 44.929 45.100 0.178 0.000 0.759 105 G HN 0.310 nan 8.290 nan 0.000 0.550 106 S N -0.042 115.744 115.700 0.143 0.000 2.573 106 S HA 0.189 4.659 4.470 -0.000 0.000 0.277 106 S C 1.245 175.926 174.600 0.134 0.000 1.346 106 S CA -0.114 58.159 58.200 0.121 0.000 1.034 106 S CB 1.827 65.092 63.200 0.109 0.000 0.879 106 S HN 0.031 nan 8.310 nan 0.000 0.528 107 K N 1.119 121.570 120.400 0.086 0.000 2.209 107 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 107 K C 2.050 178.687 176.600 0.061 0.000 1.048 107 K CA 1.821 58.144 56.287 0.060 0.000 0.940 107 K CB -0.358 32.165 32.500 0.039 0.000 0.729 107 K HN 0.863 nan 8.250 nan 0.000 0.451 108 E N -1.195 119.055 120.200 0.083 0.000 2.047 108 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 108 E C 1.754 178.410 176.600 0.094 0.000 0.987 108 E CA 1.010 57.456 56.400 0.076 0.000 0.799 108 E CB -0.210 29.540 29.700 0.084 0.000 0.752 108 E HN 0.336 nan 8.360 nan 0.000 0.449 109 F N 1.250 121.210 119.950 0.018 0.000 2.113 109 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 109 F C 1.948 177.757 175.800 0.015 0.000 1.103 109 F CA 1.173 59.187 58.000 0.023 0.000 1.248 109 F CB -0.177 38.848 39.000 0.041 0.000 0.999 109 F HN -0.006 nan 8.300 nan 0.000 0.475 110 L N 0.134 121.410 121.223 0.089 0.000 1.990 110 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 110 L C 2.378 179.171 176.870 -0.128 0.000 1.072 110 L CA 2.005 56.829 54.840 -0.026 0.000 0.755 110 L CB -0.910 41.161 42.059 0.020 0.000 0.889 110 L HN 0.186 nan 8.230 nan 0.000 0.432 111 E N -0.101 120.049 120.200 -0.084 0.000 2.153 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 111 E C 2.136 178.664 176.600 -0.118 0.000 0.988 111 E CA 0.931 57.283 56.400 -0.080 0.000 0.811 111 E CB -0.046 29.631 29.700 -0.039 0.000 0.746 111 E HN 0.359 nan 8.360 nan 0.000 0.466 112 K N 1.254 121.545 120.400 -0.181 0.000 2.097 112 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 112 K C 1.713 178.144 176.600 -0.281 0.000 1.049 112 K CA 1.407 57.559 56.287 -0.226 0.000 0.933 112 K CB 0.207 32.535 32.500 -0.286 0.000 0.717 112 K HN 0.128 nan 8.250 nan 0.000 0.442 113 V N -2.423 117.262 119.914 -0.382 0.000 3.331 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.332 113 V C 0.610 176.610 176.094 -0.156 0.000 1.341 113 V CA 0.126 62.248 62.300 -0.298 0.000 1.218 113 V CB -0.288 31.302 31.823 -0.389 0.000 1.152 113 V HN 0.380 nan 8.190 nan 0.000 0.445 114 G N 1.244 109.973 108.800 -0.119 0.000 2.147 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 114 G C 0.047 174.932 174.900 -0.026 0.000 1.005 114 G CA 0.480 45.549 45.100 -0.053 0.000 0.713 114 G HN 0.648 nan 8.290 nan 0.000 0.515 115 L N 0.430 121.598 121.223 -0.092 0.000 3.168 115 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 115 L C 2.041 178.752 176.870 -0.264 0.000 1.308 115 L CA 0.162 54.886 54.840 -0.194 0.000 0.976 115 L CB 0.411 42.359 42.059 -0.185 0.000 1.383 115 L HN 0.195 nan 8.230 nan 0.000 0.572 116 G N -0.603 108.126 108.800 -0.118 0.000 2.559 116 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 116 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 116 G C 1.198 176.062 174.900 -0.060 0.000 1.126 116 G CA 0.636 45.693 45.100 -0.072 0.000 0.778 116 G HN 0.747 nan 8.290 nan 0.000 0.543 117 H N -1.053 118.019 119.070 0.003 0.000 2.556 117 H HA 0.332 4.888 4.556 -0.000 0.000 0.268 117 H C 1.132 176.469 175.328 0.015 0.000 0.996 117 H CA -0.170 55.882 56.048 0.006 0.000 1.157 117 H CB 0.102 29.865 29.762 0.001 0.000 1.355 117 H HN 0.076 nan 8.280 nan 0.000 0.597 118 R N 1.765 122.069 120.500 -0.327 0.000 2.540 118 R HA 0.303 4.643 4.340 -0.000 0.000 0.287 118 R C 0.085 176.356 176.300 -0.049 0.000 0.980 118 R CA -0.932 55.073 56.100 -0.158 0.000 0.966 118 R CB 1.620 31.788 30.300 -0.220 0.000 1.106 118 R HN 0.473 nan 8.270 nan 0.000 0.480 119 R N 0.469 120.970 120.500 0.003 0.000 2.615 119 R HA 0.124 4.464 4.340 -0.000 0.000 0.270 119 R C -0.144 176.174 176.300 0.029 0.000 1.081 119 R CA -0.532 55.580 56.100 0.020 0.000 1.154 119 R CB 0.667 30.985 30.300 0.031 0.000 1.063 119 R HN 0.532 nan 8.270 nan 0.000 0.519 120 E N 0.393 120.614 120.200 0.036 0.000 2.529 120 E HA 0.026 4.376 4.350 -0.000 0.000 0.259 120 E C 0.517 177.155 176.600 0.064 0.000 0.966 120 E CA 1.416 57.847 56.400 0.050 0.000 0.937 120 E CB 0.187 29.915 29.700 0.047 0.000 0.923 120 E HN 0.844 nan 8.360 nan 0.000 0.468 121 G N 4.248 113.097 108.800 0.082 0.000 2.234 121 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 121 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 121 G C 0.116 175.086 174.900 0.117 0.000 0.997 121 G CA 0.142 45.301 45.100 0.098 0.000 0.623 121 G HN 0.685 nan 8.290 nan 0.000 0.514 122 D N 1.466 121.924 120.400 0.097 0.000 2.435 122 D HA 0.414 5.054 4.640 -0.000 0.000 0.230 122 D C 1.895 178.240 176.300 0.074 0.000 1.215 122 D CA -0.334 53.731 54.000 0.108 0.000 0.947 122 D CB -0.158 40.699 40.800 0.096 0.000 1.048 122 D HN 0.312 nan 8.370 nan 0.000 0.512 123 L N 2.586 123.844 121.223 0.060 0.000 2.376 123 L HA 0.151 4.491 4.340 -0.000 0.000 0.219 123 L C 1.613 178.394 176.870 -0.147 0.000 1.133 123 L CA 0.552 55.380 54.840 -0.021 0.000 0.816 123 L CB -0.725 41.290 42.059 -0.073 0.000 0.933 123 L HN 0.621 nan 8.230 nan 0.000 0.449 124 G N 0.020 108.697 108.800 -0.204 0.000 2.526 124 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.250 124 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.250 124 G C -2.608 171.614 174.900 -1.128 0.000 1.289 124 G CA -0.430 44.296 45.100 -0.624 0.000 0.947 124 G HN -0.032 nan 8.290 nan 0.000 0.517 125 P HA 0.337 nan 4.420 nan 0.000 0.231 125 P C 0.876 177.814 177.300 -0.603 0.000 1.756 125 P CA 0.604 62.909 63.100 -1.326 0.000 0.990 125 P CB -0.333 30.532 31.700 -1.392 0.000 1.973 126 V N -1.387 118.219 119.914 -0.513 0.000 3.610 126 V HA 0.163 4.283 4.120 -0.000 0.000 0.285 126 V C 1.533 177.367 176.094 -0.433 0.000 1.012 126 V CA -0.441 61.552 62.300 -0.511 0.000 0.975 126 V CB -0.841 30.646 31.823 -0.560 0.000 1.247 126 V HN 0.090 nan 8.190 nan 0.000 0.424 127 Y N 1.558 121.589 120.300 -0.448 0.000 1.788 127 Y HA -0.362 4.188 4.550 -0.000 0.000 0.174 127 Y C 2.726 178.123 175.900 -0.838 0.000 1.066 127 Y CA 3.024 60.655 58.100 -0.780 0.000 0.851 127 Y CB -1.966 35.732 38.460 -1.271 0.000 0.703 127 Y HN 0.795 nan 8.280 nan 0.000 0.602 128 G N -1.327 107.134 108.800 -0.565 0.000 2.505 128 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 128 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 128 G C 1.613 176.468 174.900 -0.074 0.000 1.145 128 G CA 1.228 46.120 45.100 -0.347 0.000 0.761 128 G HN 0.472 nan 8.290 nan 0.000 0.571 129 F N 1.066 120.904 119.950 -0.187 0.000 2.134 129 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 129 F C 2.927 178.729 175.800 0.003 0.000 1.097 129 F CA 1.878 59.846 58.000 -0.053 0.000 1.264 129 F CB 0.009 38.902 39.000 -0.178 0.000 1.001 129 F HN 0.076 nan 8.300 nan 0.000 0.479 130 Q N -0.437 119.439 119.800 0.126 0.000 2.079 130 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 130 Q C 2.083 178.287 176.000 0.341 0.000 0.974 130 Q CA 1.565 57.486 55.803 0.196 0.000 0.840 130 Q CB -1.040 27.857 28.738 0.265 0.000 0.898 130 Q HN 0.533 nan 8.270 nan 0.000 0.430 131 W N 1.343 122.669 121.300 0.044 0.000 2.338 131 W HA -0.131 4.529 4.660 -0.000 0.000 0.304 131 W C 1.957 178.429 176.519 -0.078 0.000 1.212 131 W CA 0.952 58.316 57.345 0.030 0.000 1.264 131 W CB -0.205 29.275 29.460 0.035 0.000 1.142 131 W HN 0.156 nan 8.180 nan 0.000 0.512 132 R N -1.752 118.742 120.500 -0.010 0.000 2.335 132 R HA 0.098 4.438 4.340 -0.000 0.000 0.210 132 R C 0.259 176.126 176.300 -0.721 0.000 0.892 132 R CA 0.612 56.490 56.100 -0.369 0.000 1.048 132 R CB -0.443 29.545 30.300 -0.520 0.000 1.067 132 R HN 0.295 nan 8.270 nan 0.000 0.524 133 H N -0.913 117.998 119.070 -0.264 0.000 2.750 133 H HA 0.153 4.709 4.556 -0.000 0.000 0.239 133 H C -0.623 174.461 175.328 -0.407 0.000 1.210 133 H CA -1.013 54.766 56.048 -0.447 0.000 0.936 133 H CB -0.316 28.888 29.762 -0.929 0.000 2.074 133 H HN -0.072 nan 8.280 nan 0.000 0.622 134 F N 2.231 122.078 119.950 -0.172 0.000 2.612 134 F HA 0.250 4.777 4.527 -0.000 0.000 0.389 134 F C 1.516 177.312 175.800 -0.007 0.000 1.055 134 F CA 2.168 60.138 58.000 -0.051 0.000 1.232 134 F CB 0.439 39.447 39.000 0.014 0.000 1.044 134 F HN 0.559 nan 8.300 nan 0.000 0.560 135 G N 3.262 111.946 108.800 -0.194 0.000 2.258 135 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.233 135 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.233 135 G C 0.364 175.294 174.900 0.049 0.000 1.006 135 G CA -0.016 45.093 45.100 0.015 0.000 0.620 135 G HN 1.328 nan 8.290 nan 0.000 0.511 136 A N 0.441 123.299 122.820 0.062 0.000 2.406 136 A HA 0.539 4.859 4.320 -0.000 0.000 0.243 136 A C 0.541 178.268 177.584 0.239 0.000 1.082 136 A CA 0.837 52.958 52.037 0.141 0.000 0.786 136 A CB 0.271 19.324 19.000 0.089 0.000 1.029 136 A HN 0.696 nan 8.150 nan 0.000 0.495 137 E N 0.288 120.619 120.200 0.218 0.000 2.259 137 E HA 0.237 4.587 4.350 -0.000 0.000 0.281 137 E C -1.498 175.250 176.600 0.246 0.000 1.037 137 E CA -0.160 56.348 56.400 0.181 0.000 0.854 137 E CB 0.394 30.170 29.700 0.126 0.000 1.051 137 E HN 0.551 nan 8.360 nan 0.000 0.409 138 Y N 4.108 124.380 120.300 -0.047 0.000 2.320 138 Y HA 0.121 4.671 4.550 0.000 0.000 0.334 138 Y C 0.926 176.815 175.900 -0.019 0.000 1.055 138 Y CA 0.150 58.132 58.100 -0.197 0.000 1.143 138 Y CB 1.301 39.391 38.460 -0.615 0.000 1.193 138 Y HN 0.647 nan 8.280 nan 0.000 0.477 139 T N 0.528 114.876 114.554 -0.344 0.000 3.348 139 T HA 0.255 4.605 4.350 -0.000 0.000 0.233 139 T C -0.195 174.276 174.700 -0.381 0.000 0.960 139 T CA 0.759 62.722 62.100 -0.228 0.000 1.343 139 T CB 0.036 68.813 68.868 -0.151 0.000 1.068 139 T HN 0.616 nan 8.240 nan 0.000 0.410 140 D N -0.299 119.777 120.400 -0.540 0.000 2.812 140 D HA 0.620 5.260 4.640 -0.000 0.000 0.318 140 D C 0.869 176.950 176.300 -0.365 0.000 1.234 140 D CA -0.301 53.486 54.000 -0.355 0.000 0.989 140 D CB 0.903 41.645 40.800 -0.098 0.000 1.442 140 D HN 0.320 nan 8.370 nan 0.000 0.537 141 A N -0.689 122.124 122.820 -0.011 0.000 2.168 141 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 141 A C 0.899 178.527 177.584 0.073 0.000 1.152 141 A CA 1.076 53.189 52.037 0.127 0.000 0.716 141 A CB -0.513 18.591 19.000 0.174 0.000 0.794 141 A HN 0.451 nan 8.150 nan 0.000 0.465 142 D N -0.035 120.348 120.400 -0.027 0.000 2.339 142 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 142 D C 1.170 177.357 176.300 -0.189 0.000 1.050 142 D CA 0.552 54.515 54.000 -0.061 0.000 0.856 142 D CB -0.177 40.593 40.800 -0.049 0.000 0.922 142 D HN 0.367 nan 8.370 nan 0.000 0.518 143 G N 0.737 109.336 108.800 -0.335 0.000 2.559 143 G HA2 0.014 3.974 3.960 -0.000 0.000 0.235 143 G HA3 0.014 3.974 3.960 -0.000 0.000 0.235 143 G C -0.299 174.033 174.900 -0.947 0.000 1.266 143 G CA -0.220 44.461 45.100 -0.699 0.000 0.847 143 G HN -0.038 nan 8.290 nan 0.000 0.583 144 D N 0.274 120.224 120.400 -0.749 0.000 2.380 144 D HA 0.298 4.938 4.640 -0.000 0.000 0.230 144 D C -0.111 175.852 176.300 -0.561 0.000 1.154 144 D CA -0.447 53.253 54.000 -0.501 0.000 0.859 144 D CB 0.343 40.992 40.800 -0.251 0.000 1.045 144 D HN 0.303 nan 8.370 nan 0.000 0.495 145 Y N 2.025 122.229 120.300 -0.161 0.000 2.481 145 Y HA 0.215 4.765 4.550 0.000 0.000 0.247 145 Y C 1.092 176.809 175.900 -0.304 0.000 1.151 145 Y CA -0.568 57.328 58.100 -0.340 0.000 1.238 145 Y CB -0.228 37.802 38.460 -0.718 0.000 1.179 145 Y HN 0.252 nan 8.280 nan 0.000 0.524 146 K N 1.039 121.440 120.400 0.001 0.000 2.491 146 K HA 0.183 4.503 4.320 -0.000 0.000 0.279 146 K C 1.255 177.922 176.600 0.111 0.000 1.026 146 K CA 1.265 57.621 56.287 0.115 0.000 1.070 146 K CB -0.196 32.347 32.500 0.071 0.000 0.887 146 K HN 0.578 nan 8.250 nan 0.000 0.481 147 G N 3.248 112.147 108.800 0.165 0.000 2.162 147 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 147 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 147 G C -0.415 174.559 174.900 0.123 0.000 0.976 147 G CA 0.535 45.706 45.100 0.118 0.000 0.655 147 G HN 0.596 nan 8.290 nan 0.000 0.533 148 K N 0.104 120.605 120.400 0.168 0.000 2.207 148 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 148 K C 0.781 177.489 176.600 0.179 0.000 0.941 148 K CA -0.098 56.275 56.287 0.143 0.000 0.825 148 K CB 1.859 34.434 32.500 0.126 0.000 1.119 148 K HN 1.368 nan 8.250 nan 0.000 0.430 149 G N 0.217 109.089 108.800 0.120 0.000 2.782 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G C -0.814 174.147 174.900 0.100 0.000 1.372 149 G CA -0.929 44.234 45.100 0.105 0.000 0.862 149 G HN 0.375 nan 8.290 nan 0.000 0.547 150 V N 1.013 120.995 119.914 0.114 0.000 2.406 150 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 150 V C 0.299 176.407 176.094 0.024 0.000 1.043 150 V CA 0.191 62.535 62.300 0.072 0.000 0.915 150 V CB 1.629 33.495 31.823 0.072 0.000 0.988 150 V HN 0.768 nan 8.190 nan 0.000 0.466 151 D N 4.113 124.505 120.400 -0.012 0.000 2.483 151 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 151 D C 1.187 177.466 176.300 -0.034 0.000 1.173 151 D CA 0.049 54.018 54.000 -0.053 0.000 0.964 151 D CB 0.911 41.678 40.800 -0.055 0.000 1.046 151 D HN 0.604 nan 8.370 nan 0.000 0.517 152 Q N 1.481 121.269 119.800 -0.020 0.000 2.084 152 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 152 Q C 1.721 177.682 176.000 -0.064 0.000 0.978 152 Q CA 0.871 56.651 55.803 -0.037 0.000 0.844 152 Q CB 0.130 28.850 28.738 -0.030 0.000 0.898 152 Q HN 0.416 nan 8.270 nan 0.000 0.426 153 L N 1.020 122.201 121.223 -0.069 0.000 2.017 153 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 153 L C 2.385 179.202 176.870 -0.088 0.000 1.073 153 L CA 2.036 56.816 54.840 -0.099 0.000 0.745 153 L CB -0.589 41.445 42.059 -0.041 0.000 0.894 153 L HN 0.141 nan 8.230 nan 0.000 0.432 154 Q N -0.550 119.217 119.800 -0.055 0.000 2.119 154 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 154 Q C 2.341 178.307 176.000 -0.057 0.000 0.972 154 Q CA 1.587 57.360 55.803 -0.049 0.000 0.847 154 Q CB -0.319 28.401 28.738 -0.029 0.000 0.903 154 Q HN 0.364 nan 8.270 nan 0.000 0.433 155 R N -0.623 119.845 120.500 -0.053 0.000 2.096 155 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 155 R C 1.928 178.190 176.300 -0.063 0.000 1.127 155 R CA 1.507 57.578 56.100 -0.048 0.000 0.968 155 R CB -0.883 29.394 30.300 -0.039 0.000 0.861 155 R HN 0.243 nan 8.270 nan 0.000 0.440 156 V N 0.842 120.703 119.914 -0.087 0.000 2.343 156 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 156 V C 2.286 178.283 176.094 -0.161 0.000 1.051 156 V CA 1.664 63.889 62.300 -0.125 0.000 1.036 156 V CB -0.446 31.255 31.823 -0.203 0.000 0.654 156 V HN 0.238 nan 8.190 nan 0.000 0.451 157 I N 0.305 120.782 120.570 -0.155 0.000 2.142 157 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 157 I C 2.331 178.393 176.117 -0.092 0.000 1.078 157 I CA 1.788 63.008 61.300 -0.133 0.000 1.343 157 I CB -1.398 36.544 38.000 -0.098 0.000 1.046 157 I HN 0.343 nan 8.210 nan 0.000 0.405 158 D N 0.557 120.915 120.400 -0.070 0.000 2.123 158 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 158 D C 2.190 178.459 176.300 -0.052 0.000 0.992 158 D CA 1.586 55.554 54.000 -0.052 0.000 0.833 158 D CB -0.317 40.459 40.800 -0.040 0.000 0.954 158 D HN 0.290 nan 8.370 nan 0.000 0.455 159 T N 0.810 115.331 114.554 -0.056 0.000 2.777 159 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 159 T C 2.221 176.887 174.700 -0.057 0.000 1.040 159 T CA 0.402 62.473 62.100 -0.049 0.000 1.141 159 T CB -0.113 68.731 68.868 -0.039 0.000 0.868 159 T HN 0.157 nan 8.240 nan 0.000 0.444 160 I N 0.695 121.221 120.570 -0.073 0.000 2.286 160 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 160 I C 2.438 178.517 176.117 -0.063 0.000 1.115 160 I CA 1.360 62.615 61.300 -0.076 0.000 1.392 160 I CB -0.218 37.721 38.000 -0.102 0.000 1.065 160 I HN 0.211 nan 8.210 nan 0.000 0.418 161 K N 0.310 120.675 120.400 -0.059 0.000 2.116 161 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 161 K C 1.507 178.082 176.600 -0.041 0.000 1.052 161 K CA 0.983 57.242 56.287 -0.047 0.000 0.952 161 K CB 0.021 32.494 32.500 -0.044 0.000 0.729 161 K HN 0.299 nan 8.250 nan 0.000 0.446 162 N N 0.096 118.772 118.700 -0.041 0.000 2.294 162 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 162 N C -0.144 175.344 175.510 -0.036 0.000 1.107 162 N CA 0.438 53.467 53.050 -0.035 0.000 0.884 162 N CB 0.636 39.105 38.487 -0.030 0.000 1.030 162 N HN 0.041 nan 8.380 nan 0.000 0.482 163 N N 0.522 119.196 118.700 -0.042 0.000 2.679 163 N HA 0.148 4.888 4.740 -0.000 0.000 0.240 163 N C -2.185 173.290 175.510 -0.058 0.000 1.537 163 N CA -1.124 51.900 53.050 -0.044 0.000 0.793 163 N CB 0.949 39.415 38.487 -0.035 0.000 1.391 163 N HN -0.163 nan 8.380 nan 0.000 0.524 164 P HA -0.171 nan 4.420 nan 0.000 0.217 164 P C 0.925 178.132 177.300 -0.154 0.000 1.148 164 P CA 1.478 64.514 63.100 -0.106 0.000 0.828 164 P CB -0.040 31.596 31.700 -0.107 0.000 0.783 165 T N -4.212 110.264 114.554 -0.129 0.000 3.160 165 T HA -0.022 4.328 4.350 -0.000 0.000 0.257 165 T C 0.780 175.427 174.700 -0.088 0.000 1.147 165 T CA -0.299 61.717 62.100 -0.141 0.000 1.064 165 T CB -0.798 68.015 68.868 -0.091 0.000 0.949 165 T HN 0.099 nan 8.240 nan 0.000 0.526 166 D N 1.534 121.895 120.400 -0.064 0.000 2.449 166 D HA -0.015 4.625 4.640 -0.000 0.000 0.236 166 D C 0.477 176.773 176.300 -0.008 0.000 1.149 166 D CA 0.066 54.048 54.000 -0.028 0.000 0.878 166 D CB 0.671 41.458 40.800 -0.022 0.000 1.198 166 D HN 0.315 nan 8.370 nan 0.000 0.446 167 R N 2.324 122.834 120.500 0.018 0.000 2.552 167 R HA 0.141 4.481 4.340 -0.000 0.000 0.314 167 R C 0.299 176.630 176.300 0.052 0.000 1.041 167 R CA -0.154 55.978 56.100 0.052 0.000 1.076 167 R CB 0.532 30.866 30.300 0.056 0.000 1.290 167 R HN 0.148 nan 8.270 nan 0.000 0.563 168 R N 0.293 120.815 120.500 0.038 0.000 2.662 168 R HA 0.273 4.613 4.340 -0.000 0.000 0.396 168 R C -0.193 176.137 176.300 0.051 0.000 1.096 168 R CA -0.056 56.062 56.100 0.030 0.000 1.081 168 R CB 0.405 30.706 30.300 0.002 0.000 1.382 168 R HN 0.070 nan 8.270 nan 0.000 0.580 169 I N 2.222 122.846 120.570 0.091 0.000 2.366 169 I HA 0.086 4.256 4.170 -0.000 0.000 0.302 169 I C -0.267 175.980 176.117 0.217 0.000 1.194 169 I CA 0.329 61.711 61.300 0.137 0.000 1.667 169 I CB -0.214 37.889 38.000 0.172 0.000 1.501 169 I HN -0.020 nan 8.210 nan 0.000 0.776 170 I N 5.450 126.109 120.570 0.149 0.000 2.530 170 I HA 0.389 4.559 4.170 -0.000 0.000 0.297 170 I C -0.418 175.782 176.117 0.139 0.000 1.011 170 I CA -0.937 60.466 61.300 0.172 0.000 1.107 170 I CB 2.028 40.079 38.000 0.086 0.000 1.285 170 I HN 0.227 nan 8.210 nan 0.000 0.436 171 L N 5.232 126.562 121.223 0.178 0.000 2.377 171 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 171 L C -0.518 176.436 176.870 0.140 0.000 0.991 171 L CA 0.219 55.075 54.840 0.027 0.000 0.851 171 L CB 1.353 43.353 42.059 -0.097 0.000 1.218 171 L HN 0.633 nan 8.230 nan 0.000 0.420 172 S N 2.990 118.803 115.700 0.189 0.000 2.526 172 S HA 0.847 5.317 4.470 -0.000 0.000 0.293 172 S C 0.406 175.335 174.600 0.548 0.000 1.092 172 S CA 0.118 58.559 58.200 0.403 0.000 0.980 172 S CB 1.878 65.262 63.200 0.306 0.000 1.048 172 S HN 0.818 nan 8.310 nan 0.000 0.483 173 A N 3.648 126.860 122.820 0.655 0.000 2.382 173 A HA 0.283 4.603 4.320 -0.000 0.000 0.228 173 A C 0.359 178.193 177.584 0.417 0.000 1.217 173 A CA -0.489 51.879 52.037 0.551 0.000 0.923 173 A CB -0.009 19.265 19.000 0.457 0.000 0.979 173 A HN 0.826 nan 8.150 nan 0.000 0.515 174 W N 1.998 123.479 121.300 0.302 0.000 2.368 174 W HA 0.283 4.943 4.660 -0.000 0.000 0.316 174 W C -0.828 175.861 176.519 0.283 0.000 1.375 174 W CA 0.159 57.638 57.345 0.223 0.000 1.261 174 W CB 0.438 30.024 29.460 0.211 0.000 1.298 174 W HN 0.258 nan 8.180 nan 0.000 0.539 175 N N 7.759 126.258 118.700 -0.336 0.000 2.607 175 N HA 0.192 4.932 4.740 -0.000 0.000 0.271 175 N C -2.111 173.131 175.510 -0.448 0.000 1.142 175 N CA -1.613 51.294 53.050 -0.239 0.000 0.810 175 N CB 1.669 39.931 38.487 -0.374 0.000 1.306 175 N HN 0.039 nan 8.380 nan 0.000 0.536 176 P HA -0.174 nan 4.420 nan 0.000 0.217 176 P C 1.207 178.395 177.300 -0.187 0.000 1.148 176 P CA 1.298 64.250 63.100 -0.248 0.000 0.834 176 P CB 0.530 32.222 31.700 -0.013 0.000 0.783 177 K N -0.485 119.825 120.400 -0.150 0.000 2.103 177 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 177 K C 1.093 177.590 176.600 -0.172 0.000 1.052 177 K CA 1.478 57.690 56.287 -0.126 0.000 0.945 177 K CB -0.257 32.188 32.500 -0.092 0.000 0.722 177 K HN -0.021 nan 8.250 nan 0.000 0.443 178 D N 0.823 121.076 120.400 -0.245 0.000 2.347 178 D HA -0.009 4.631 4.640 -0.000 0.000 0.213 178 D C 1.786 177.910 176.300 -0.294 0.000 0.985 178 D CA 0.224 54.061 54.000 -0.273 0.000 0.879 178 D CB 0.113 40.714 40.800 -0.331 0.000 0.919 178 D HN 0.185 nan 8.370 nan 0.000 0.526 179 L N 1.557 122.586 121.223 -0.324 0.000 2.010 179 L HA -0.193 4.147 4.340 -0.000 0.000 0.219 179 L C -0.370 176.375 176.870 -0.207 0.000 1.077 179 L CA 1.648 56.297 54.840 -0.320 0.000 0.773 179 L CB -1.991 39.860 42.059 -0.347 0.000 0.892 179 L HN 0.147 nan 8.230 nan 0.000 0.436 180 P HA -0.166 nan 4.420 nan 0.000 0.223 180 P C 1.597 178.837 177.300 -0.099 0.000 1.144 180 P CA 1.448 64.488 63.100 -0.101 0.000 0.783 180 P CB 0.024 31.680 31.700 -0.074 0.000 0.771 181 L N -2.174 118.962 121.223 -0.146 0.000 2.558 181 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 181 L C 1.507 178.249 176.870 -0.214 0.000 1.128 181 L CA 0.076 54.825 54.840 -0.152 0.000 0.868 181 L CB -0.416 41.523 42.059 -0.200 0.000 1.006 181 L HN -0.038 nan 8.230 nan 0.000 0.454 182 M N -0.525 118.944 119.600 -0.217 0.000 2.233 182 M HA 0.250 4.730 4.480 -0.000 0.000 0.355 182 M C 1.324 177.578 176.300 -0.076 0.000 1.191 182 M CA -0.232 54.940 55.300 -0.214 0.000 1.101 182 M CB 1.797 34.240 32.600 -0.261 0.000 1.592 182 M HN 0.007 nan 8.290 nan 0.000 0.461 183 A N 3.517 126.328 122.820 -0.016 0.000 2.019 183 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 183 A C 0.451 178.211 177.584 0.294 0.000 1.164 183 A CA 1.381 53.528 52.037 0.184 0.000 0.644 183 A CB 0.079 19.223 19.000 0.241 0.000 0.805 183 A HN 0.622 nan 8.150 nan 0.000 0.449 184 L N -1.431 119.884 121.223 0.153 0.000 2.526 184 L HA 0.510 4.850 4.340 -0.000 0.000 0.263 184 L C -2.953 173.952 176.870 0.058 0.000 0.943 184 L CA -1.797 53.161 54.840 0.196 0.000 0.859 184 L CB 2.062 44.323 42.059 0.337 0.000 1.313 184 L HN -0.161 nan 8.230 nan 0.000 0.406 185 P HA 0.316 nan 4.420 nan 0.000 0.271 185 P C -2.584 174.780 177.300 0.107 0.000 1.218 185 P CA -1.043 62.071 63.100 0.023 0.000 0.780 185 P CB -0.033 31.752 31.700 0.141 0.000 0.901 186 P HA -0.021 nan 4.420 nan 0.000 0.262 186 P C 0.208 177.746 177.300 0.396 0.000 1.182 186 P CA 0.344 63.467 63.100 0.039 0.000 0.761 186 P CB 0.175 31.934 31.700 0.099 0.000 0.795 187 C N 1.576 121.155 119.300 0.465 0.000 2.602 187 C HA -0.018 4.442 4.460 -0.000 0.000 0.282 187 C C 1.147 176.364 174.990 0.379 0.000 1.313 187 C CA 0.439 59.707 59.018 0.417 0.000 1.699 187 C CB -1.731 26.287 27.740 0.464 0.000 2.124 187 C HN 0.682 nan 8.230 nan 0.000 0.509 188 H N 1.138 120.470 119.070 0.436 0.000 3.008 188 H HA 0.402 4.958 4.556 -0.000 0.000 0.268 188 H C 0.993 176.604 175.328 0.471 0.000 1.323 188 H CA -0.288 55.944 56.048 0.307 0.000 1.401 188 H CB -0.216 29.729 29.762 0.304 0.000 1.556 188 H HN 0.483 nan 8.280 nan 0.000 0.502 189 M N 1.701 121.546 119.600 0.408 0.000 2.476 189 M HA 0.161 4.641 4.480 -0.000 0.000 0.262 189 M C -0.517 176.159 176.300 0.627 0.000 1.079 189 M CA 0.587 56.200 55.300 0.523 0.000 1.104 189 M CB -0.200 32.655 32.600 0.425 0.000 1.409 189 M HN 0.552 nan 8.290 nan 0.000 0.467 190 F N -0.261 119.882 119.950 0.321 0.000 2.890 190 F HA 0.525 5.052 4.527 -0.000 0.000 0.326 190 F C -1.951 173.919 175.800 0.116 0.000 1.143 190 F CA -1.873 56.271 58.000 0.239 0.000 0.906 190 F CB 0.428 39.526 39.000 0.164 0.000 1.303 190 F HN 0.218 nan 8.300 nan 0.000 0.447 191 C N 1.271 120.482 119.300 -0.148 0.000 3.173 191 C HA 0.862 5.322 4.460 -0.000 0.000 0.310 191 C C -1.420 173.526 174.990 -0.073 0.000 1.306 191 C CA -0.492 58.294 59.018 -0.386 0.000 1.426 191 C CB 1.445 28.991 27.740 -0.322 0.000 1.800 191 C HN 1.307 nan 8.230 nan 0.000 0.470 192 Q N 0.922 120.615 119.800 -0.180 0.000 2.337 192 Q HA 0.721 5.061 4.340 -0.000 0.000 0.270 192 Q C -1.890 173.997 176.000 -0.188 0.000 1.043 192 Q CA -0.361 55.436 55.803 -0.011 0.000 0.794 192 Q CB 1.433 30.271 28.738 0.168 0.000 1.281 192 Q HN 0.713 nan 8.270 nan 0.000 0.446 193 F N 2.759 122.796 119.950 0.144 0.000 2.425 193 F HA 0.581 5.108 4.527 0.000 0.000 0.331 193 F C -0.498 175.426 175.800 0.206 0.000 1.085 193 F CA -0.655 57.437 58.000 0.153 0.000 1.028 193 F CB 1.230 40.284 39.000 0.090 0.000 1.177 193 F HN 0.509 nan 8.300 nan 0.000 0.487 194 F N 2.161 122.249 119.950 0.229 0.000 2.556 194 F HA 0.743 5.270 4.527 -0.000 0.000 0.314 194 F C -1.615 174.265 175.800 0.134 0.000 1.106 194 F CA -0.980 57.107 58.000 0.144 0.000 0.911 194 F CB 1.451 40.511 39.000 0.100 0.000 1.190 194 F HN 0.124 nan 8.300 nan 0.000 0.448 195 V N 4.382 124.016 119.914 -0.467 0.000 2.409 195 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 195 V C -0.451 175.407 176.094 -0.394 0.000 1.020 195 V CA -0.725 61.421 62.300 -0.257 0.000 0.848 195 V CB 1.390 33.105 31.823 -0.180 0.000 0.990 195 V HN 0.812 nan 8.190 nan 0.000 0.430 196 S N 5.834 121.501 115.700 -0.055 0.000 2.489 196 S HA 0.589 5.059 4.470 -0.000 0.000 0.277 196 S C -0.014 174.567 174.600 -0.032 0.000 1.230 196 S CA -0.484 57.730 58.200 0.024 0.000 1.053 196 S CB 0.667 63.939 63.200 0.120 0.000 0.955 196 S HN 0.505 nan 8.310 nan 0.000 0.488 197 L N 3.762 124.961 121.223 -0.040 0.000 2.452 197 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 197 L C -2.056 174.805 176.870 -0.016 0.000 1.188 197 L CA -1.918 52.901 54.840 -0.034 0.000 0.821 197 L CB -0.324 41.715 42.059 -0.034 0.000 1.102 197 L HN 0.335 nan 8.230 nan 0.000 0.470 198 P HA 0.115 nan 4.420 nan 0.000 0.264 198 P C -2.189 175.109 177.300 -0.004 0.000 1.193 198 P CA -0.593 62.502 63.100 -0.008 0.000 0.763 198 P CB -0.102 31.595 31.700 -0.007 0.000 0.810 204 G N 0.784 109.585 108.800 0.002 0.000 2.683 204 G HA2 0.118 4.078 3.960 -0.000 0.000 0.213 204 G HA3 0.118 4.078 3.960 -0.000 0.000 0.213 204 G C 0.599 175.503 174.900 0.006 0.000 1.142 204 G CA 0.418 45.520 45.100 0.003 0.000 0.793 204 G HN 0.370 nan 8.290 nan 0.000 0.534 205 S N 0.375 116.079 115.700 0.007 0.000 2.576 205 S HA 0.234 4.704 4.470 -0.000 0.000 0.272 205 S C 0.306 174.911 174.600 0.009 0.000 1.352 205 S CA -0.049 58.157 58.200 0.010 0.000 1.021 205 S CB 0.945 64.151 63.200 0.010 0.000 0.887 205 S HN 0.291 nan 8.310 nan 0.000 0.542 206 K N 1.872 122.281 120.400 0.016 0.000 2.218 206 K HA 0.294 4.614 4.320 -0.000 0.000 0.276 206 K C -2.511 174.096 176.600 0.012 0.000 1.022 206 K CA -1.559 54.738 56.287 0.017 0.000 0.946 206 K CB 0.112 32.630 32.500 0.031 0.000 1.000 206 K HN 0.306 nan 8.250 nan 0.000 0.468 207 P HA 0.007 nan 4.420 nan 0.000 0.269 207 P C -0.974 176.336 177.300 0.016 0.000 1.215 207 P CA -0.004 63.094 63.100 -0.003 0.000 0.780 207 P CB 0.518 32.208 31.700 -0.017 0.000 0.898 208 K N 1.747 122.154 120.400 0.012 0.000 2.201 208 K HA 0.422 4.742 4.320 -0.000 0.000 0.278 208 K C -0.587 176.083 176.600 0.117 0.000 1.027 208 K CA -0.779 55.535 56.287 0.045 0.000 0.909 208 K CB 0.774 33.228 32.500 -0.077 0.000 1.062 208 K HN 0.281 nan 8.250 nan 0.000 0.465 209 L N 1.800 123.123 121.223 0.167 0.000 2.296 209 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 209 L C -0.840 176.206 176.870 0.293 0.000 1.023 209 L CA 0.269 55.237 54.840 0.213 0.000 0.812 209 L CB 1.668 43.824 42.059 0.162 0.000 1.223 209 L HN 0.504 nan 8.230 nan 0.000 0.421 210 S N 3.143 119.056 115.700 0.354 0.000 2.638 210 S HA 0.727 5.197 4.470 -0.000 0.000 0.302 210 S C -1.477 173.292 174.600 0.282 0.000 1.096 210 S CA -0.602 57.787 58.200 0.315 0.000 0.953 210 S CB 1.719 65.103 63.200 0.306 0.000 1.107 210 S HN 0.829 nan 8.310 nan 0.000 0.503 211 C N 2.875 122.284 119.300 0.182 0.000 2.608 211 C HA 0.733 5.193 4.460 -0.000 0.000 0.325 211 C C -1.271 173.724 174.990 0.009 0.000 1.147 211 C CA -0.626 58.386 59.018 -0.011 0.000 1.359 211 C CB -0.256 27.483 27.740 -0.000 0.000 1.912 211 C HN 0.943 nan 8.230 nan 0.000 0.466 212 L N 7.695 128.825 121.223 -0.156 0.000 2.325 212 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 212 L C -0.668 176.014 176.870 -0.313 0.000 1.004 212 L CA -0.316 54.400 54.840 -0.208 0.000 0.823 212 L CB 1.393 43.358 42.059 -0.156 0.000 1.236 212 L HN 0.802 nan 8.230 nan 0.000 0.415 213 M N 5.084 124.478 119.600 -0.343 0.000 2.393 213 M HA 0.316 4.796 4.480 -0.000 0.000 0.316 213 M C -2.118 173.923 176.300 -0.431 0.000 1.087 213 M CA -0.494 54.506 55.300 -0.500 0.000 0.937 213 M CB 1.862 34.094 32.600 -0.613 0.000 1.668 213 M HN 0.676 nan 8.290 nan 0.000 0.438 214 Y N 3.367 123.272 120.300 -0.658 0.000 2.335 214 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 214 Y C -0.893 174.893 175.900 -0.190 0.000 0.977 214 Y CA -0.230 57.636 58.100 -0.391 0.000 1.114 214 Y CB 1.181 39.447 38.460 -0.323 0.000 1.182 214 Y HN 0.708 nan 8.280 nan 0.000 0.463 215 Q N 6.646 126.054 119.800 -0.653 0.000 2.341 215 Q HA 0.272 4.612 4.340 -0.000 0.000 0.268 215 Q C 0.767 176.489 176.000 -0.465 0.000 1.013 215 Q CA -0.702 54.911 55.803 -0.317 0.000 0.798 215 Q CB 1.054 29.701 28.738 -0.152 0.000 1.253 215 Q HN 0.989 nan 8.270 nan 0.000 0.457 216 R N 1.348 121.772 120.500 -0.126 0.000 2.092 216 R HA 0.042 4.382 4.340 -0.000 0.000 0.231 216 R C 0.421 176.770 176.300 0.080 0.000 1.119 216 R CA 0.866 56.982 56.100 0.027 0.000 0.970 216 R CB 0.149 30.517 30.300 0.112 0.000 0.864 216 R HN 0.277 nan 8.270 nan 0.000 0.440 217 S N -0.365 115.411 115.700 0.127 0.000 2.594 217 S HA 0.495 4.965 4.470 -0.000 0.000 0.296 217 S C -1.423 173.286 174.600 0.181 0.000 1.124 217 S CA -0.892 57.449 58.200 0.234 0.000 1.011 217 S CB 1.597 64.978 63.200 0.301 0.000 1.016 217 S HN 0.371 nan 8.310 nan 0.000 0.485 218 C N 3.864 123.198 119.300 0.055 0.000 2.383 218 C HA 0.479 4.939 4.460 -0.000 0.000 0.330 218 C C -0.394 174.303 174.990 -0.487 0.000 1.168 218 C CA -1.206 57.737 59.018 -0.125 0.000 1.374 218 C CB 0.461 28.126 27.740 -0.124 0.000 2.014 218 C HN 0.877 nan 8.230 nan 0.000 0.439 219 D N 2.428 122.725 120.400 -0.171 0.000 2.422 219 D HA 0.193 4.833 4.640 -0.000 0.000 0.227 219 D C 0.844 177.190 176.300 0.076 0.000 1.190 219 D CA -0.240 53.741 54.000 -0.031 0.000 0.905 219 D CB 0.566 41.545 40.800 0.299 0.000 1.034 219 D HN 0.452 nan 8.370 nan 0.000 0.507 220 L N 3.277 124.515 121.223 0.025 0.000 2.079 220 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 220 L C 2.496 179.538 176.870 0.286 0.000 1.081 220 L CA 1.850 56.781 54.840 0.152 0.000 0.752 220 L CB -0.285 41.781 42.059 0.012 0.000 0.896 220 L HN 0.557 nan 8.230 nan 0.000 0.433 221 G N -0.871 108.093 108.800 0.272 0.000 2.414 221 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 221 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 221 G C 1.544 176.527 174.900 0.138 0.000 1.188 221 G CA 0.862 46.084 45.100 0.203 0.000 0.783 221 G HN 0.295 nan 8.290 nan 0.000 0.537 222 L N -0.250 121.054 121.223 0.135 0.000 2.362 222 L HA 0.262 4.602 4.340 -0.000 0.000 0.204 222 L C 3.057 179.961 176.870 0.058 0.000 1.060 222 L CA 0.673 55.544 54.840 0.052 0.000 0.827 222 L CB -0.344 41.703 42.059 -0.020 0.000 1.027 222 L HN 0.312 nan 8.230 nan 0.000 0.474 223 G N 0.038 108.895 108.800 0.094 0.000 2.424 223 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 223 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 223 G C 1.548 176.566 174.900 0.197 0.000 1.202 223 G CA 0.809 45.969 45.100 0.099 0.000 0.793 223 G HN 0.072 nan 8.290 nan 0.000 0.534 224 V N 2.351 122.398 119.914 0.223 0.000 2.317 224 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 224 V C 0.358 176.590 176.094 0.230 0.000 1.065 224 V CA 2.477 64.937 62.300 0.267 0.000 1.049 224 V CB -1.296 30.757 31.823 0.383 0.000 0.651 224 V HN 0.307 nan 8.190 nan 0.000 0.450 225 P HA -0.131 nan 4.420 nan 0.000 0.215 225 P C 1.605 178.948 177.300 0.070 0.000 1.153 225 P CA 1.500 64.624 63.100 0.040 0.000 0.853 225 P CB -0.104 31.637 31.700 0.068 0.000 0.788 226 F N -0.211 119.719 119.950 -0.033 0.000 2.128 226 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 226 F C 2.049 177.824 175.800 -0.043 0.000 1.100 226 F CA 1.525 59.490 58.000 -0.058 0.000 1.260 226 F CB -1.508 37.469 39.000 -0.039 0.000 1.009 226 F HN -0.101 nan 8.300 nan 0.000 0.476 227 N N 0.401 119.235 118.700 0.225 0.000 2.061 227 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 227 N C 1.916 177.520 175.510 0.156 0.000 1.030 227 N CA 1.679 54.840 53.050 0.185 0.000 0.856 227 N CB -0.307 38.305 38.487 0.209 0.000 1.023 227 N HN 0.181 nan 8.380 nan 0.000 0.424 228 I N 0.803 121.444 120.570 0.119 0.000 2.142 228 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 228 I C 2.442 178.414 176.117 -0.242 0.000 1.078 228 I CA 1.096 62.426 61.300 0.051 0.000 1.343 228 I CB -0.426 37.535 38.000 -0.066 0.000 1.046 228 I HN 0.200 nan 8.210 nan 0.000 0.405 229 A N -0.366 122.292 122.820 -0.269 0.000 1.930 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 229 A C 2.477 179.886 177.584 -0.292 0.000 1.175 229 A CA 2.080 53.912 52.037 -0.343 0.000 0.627 229 A CB -0.768 17.992 19.000 -0.399 0.000 0.815 229 A HN 0.400 nan 8.150 nan 0.000 0.443 230 S N -1.508 114.056 115.700 -0.227 0.000 2.351 230 S HA -0.204 4.266 4.470 -0.000 0.000 0.220 230 S C 1.901 176.333 174.600 -0.280 0.000 1.035 230 S CA 1.787 59.860 58.200 -0.212 0.000 1.031 230 S CB -0.545 62.578 63.200 -0.129 0.000 0.928 230 S HN 0.612 nan 8.310 nan 0.000 0.433 231 Y N 1.479 121.588 120.300 -0.319 0.000 2.352 231 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 231 Y C 2.570 178.132 175.900 -0.564 0.000 1.136 231 Y CA 0.753 58.593 58.100 -0.432 0.000 1.227 231 Y CB -0.534 37.559 38.460 -0.611 0.000 0.991 231 Y HN 0.385 nan 8.280 nan 0.000 0.545 232 A N -0.095 122.398 122.820 -0.545 0.000 1.898 232 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 232 A C 2.171 179.743 177.584 -0.021 0.000 1.181 232 A CA 1.371 53.204 52.037 -0.339 0.000 0.620 232 A CB -0.946 17.877 19.000 -0.295 0.000 0.819 232 A HN 0.459 nan 8.150 nan 0.000 0.442 233 L N -1.044 120.166 121.223 -0.022 0.000 2.056 233 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 233 L C 2.529 179.498 176.870 0.165 0.000 1.078 233 L CA 1.004 55.926 54.840 0.137 0.000 0.749 233 L CB -0.492 41.593 42.059 0.043 0.000 0.901 233 L HN 0.456 nan 8.230 nan 0.000 0.433 234 L N -0.427 120.815 121.223 0.032 0.000 2.046 234 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 234 L C 2.417 179.345 176.870 0.097 0.000 1.077 234 L CA 2.082 56.946 54.840 0.039 0.000 0.747 234 L CB -0.788 41.262 42.059 -0.016 0.000 0.896 234 L HN 0.148 nan 8.230 nan 0.000 0.432 235 T N -1.398 113.233 114.554 0.128 0.000 2.788 235 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 235 T C 1.783 176.529 174.700 0.077 0.000 1.044 235 T CA 1.446 63.640 62.100 0.157 0.000 1.139 235 T CB -0.436 68.500 68.868 0.113 0.000 0.867 235 T HN 0.463 nan 8.240 nan 0.000 0.454 236 H N 0.701 119.859 119.070 0.147 0.000 2.353 236 H HA 0.082 4.638 4.556 -0.000 0.000 0.300 236 H C 2.388 177.911 175.328 0.326 0.000 1.090 236 H CA 1.266 57.454 56.048 0.234 0.000 1.327 236 H CB -0.299 29.580 29.762 0.195 0.000 1.383 236 H HN 0.370 nan 8.280 nan 0.000 0.508 237 M N -0.005 119.776 119.600 0.302 0.000 2.065 237 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 237 M C 2.548 178.821 176.300 -0.044 0.000 1.069 237 M CA 1.563 56.801 55.300 -0.102 0.000 1.110 237 M CB -0.304 31.975 32.600 -0.535 0.000 1.328 237 M HN 0.115 nan 8.290 nan 0.000 0.405 238 I N 0.103 120.643 120.570 -0.051 0.000 2.286 238 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 238 I C 2.695 178.794 176.117 -0.029 0.000 1.115 238 I CA 1.138 62.383 61.300 -0.093 0.000 1.392 238 I CB -0.618 37.236 38.000 -0.243 0.000 1.065 238 I HN 0.288 nan 8.210 nan 0.000 0.418 239 A N 0.750 123.596 122.820 0.044 0.000 1.902 239 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 239 A C 2.258 179.893 177.584 0.084 0.000 1.181 239 A CA 1.578 53.661 52.037 0.076 0.000 0.623 239 A CB -0.754 18.323 19.000 0.128 0.000 0.818 239 A HN 0.388 nan 8.150 nan 0.000 0.443 240 L N -0.161 121.130 121.223 0.115 0.000 2.046 240 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 240 L C 2.012 178.868 176.870 -0.024 0.000 1.077 240 L CA 1.706 56.569 54.840 0.038 0.000 0.747 240 L CB -0.343 41.641 42.059 -0.126 0.000 0.896 240 L HN 0.343 nan 8.230 nan 0.000 0.432 241 I N -0.404 120.163 120.570 -0.005 0.000 2.546 241 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 241 I C 1.988 178.084 176.117 -0.034 0.000 1.163 241 I CA 1.605 62.890 61.300 -0.025 0.000 1.457 241 I CB -1.946 36.061 38.000 0.011 0.000 1.092 241 I HN 0.517 nan 8.210 nan 0.000 0.434 242 T N -3.600 110.936 114.554 -0.030 0.000 3.105 242 T HA 0.104 4.454 4.350 -0.000 0.000 0.253 242 T C 0.419 175.107 174.700 -0.020 0.000 1.047 242 T CA -0.225 61.853 62.100 -0.036 0.000 0.944 242 T CB 0.013 68.848 68.868 -0.055 0.000 1.016 242 T HN 0.129 nan 8.240 nan 0.000 0.544 243 D N 2.044 122.441 120.400 -0.006 0.000 2.772 243 D HA -0.124 4.516 4.640 -0.000 0.000 0.233 243 D C 0.245 176.555 176.300 0.017 0.000 1.143 243 D CA 1.572 55.575 54.000 0.006 0.000 0.700 243 D CB -1.742 39.055 40.800 -0.006 0.000 1.076 243 D HN 0.811 nan 8.370 nan 0.000 0.430 244 T N -3.197 111.375 114.554 0.030 0.000 2.940 244 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 244 T C -0.147 174.596 174.700 0.072 0.000 1.045 244 T CA -0.986 61.138 62.100 0.040 0.000 1.018 244 T CB 2.988 71.875 68.868 0.031 0.000 1.151 244 T HN -0.040 nan 8.240 nan 0.000 0.529 245 E N 2.355 122.602 120.200 0.079 0.000 2.133 245 E HA 0.421 4.771 4.350 -0.000 0.000 0.274 245 E C -2.550 174.123 176.600 0.121 0.000 0.930 245 E CA -2.745 53.717 56.400 0.104 0.000 0.770 245 E CB 1.055 30.811 29.700 0.092 0.000 1.104 245 E HN 0.399 nan 8.360 nan 0.000 0.403 246 P HA 0.007 nan 4.420 nan 0.000 0.264 246 P C -0.647 176.739 177.300 0.144 0.000 1.193 246 P CA 0.408 63.538 63.100 0.050 0.000 0.763 246 P CB 1.241 32.827 31.700 -0.191 0.000 0.810 247 H N 2.211 121.317 119.070 0.060 0.000 2.247 247 H HA 0.343 4.899 4.556 -0.000 0.000 0.267 247 H C -0.138 175.248 175.328 0.097 0.000 0.952 247 H CA 0.557 56.656 56.048 0.084 0.000 1.250 247 H CB 0.896 30.720 29.762 0.103 0.000 1.441 247 H HN 0.492 nan 8.280 nan 0.000 0.553 248 E N -0.453 119.730 120.200 -0.029 0.000 2.366 248 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 248 E C -1.852 174.838 176.600 0.150 0.000 0.923 248 E CA -1.020 55.344 56.400 -0.061 0.000 0.761 248 E CB 1.987 31.560 29.700 -0.212 0.000 1.231 248 E HN 0.121 nan 8.360 nan 0.000 0.443 249 F N 4.604 124.574 119.950 0.033 0.000 2.477 249 F HA 0.558 5.085 4.527 0.000 0.000 0.335 249 F C -1.761 174.095 175.800 0.093 0.000 1.130 249 F CA -0.855 57.187 58.000 0.071 0.000 0.948 249 F CB 0.698 39.769 39.000 0.118 0.000 1.154 249 F HN 0.310 nan 8.300 nan 0.000 0.439 250 I N 6.717 126.901 120.570 -0.644 0.000 2.441 250 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 250 I C -1.318 174.254 176.117 -0.908 0.000 0.994 250 I CA -0.808 60.115 61.300 -0.628 0.000 1.144 250 I CB 1.756 39.569 38.000 -0.311 0.000 1.314 250 I HN 0.533 nan 8.210 nan 0.000 0.445 251 L N 5.875 126.702 121.223 -0.659 0.000 2.372 251 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 251 L C -0.771 175.880 176.870 -0.365 0.000 0.989 251 L CA -0.476 54.069 54.840 -0.492 0.000 0.841 251 L CB 1.302 43.184 42.059 -0.294 0.000 1.225 251 L HN 0.632 nan 8.230 nan 0.000 0.414 252 Q N 4.852 124.458 119.800 -0.324 0.000 2.290 252 Q HA 0.657 4.997 4.340 -0.000 0.000 0.259 252 Q C -1.330 174.377 176.000 -0.488 0.000 0.941 252 Q CA 0.002 55.630 55.803 -0.290 0.000 0.912 252 Q CB 1.394 30.099 28.738 -0.056 0.000 1.244 252 Q HN 0.746 nan 8.270 nan 0.000 0.441 253 M N 2.464 121.774 119.600 -0.484 0.000 2.537 253 M HA 0.567 5.047 4.480 -0.000 0.000 0.324 253 M C 0.599 176.599 176.300 -0.500 0.000 1.187 253 M CA -0.520 54.464 55.300 -0.526 0.000 0.993 253 M CB 2.019 34.379 32.600 -0.401 0.000 1.666 253 M HN 0.855 nan 8.290 nan 0.000 0.461 254 G N -0.221 108.321 108.800 -0.430 0.000 2.548 254 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.221 254 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.221 254 G C -0.257 174.697 174.900 0.089 0.000 1.796 254 G CA 0.003 45.019 45.100 -0.140 0.000 0.889 254 G HN 0.675 nan 8.290 nan 0.000 0.599 255 D N 1.962 122.510 120.400 0.247 0.000 2.422 255 D HA 0.460 5.100 4.640 -0.000 0.000 0.227 255 D C -0.080 176.354 176.300 0.223 0.000 1.190 255 D CA -0.244 53.934 54.000 0.297 0.000 0.905 255 D CB 0.565 41.519 40.800 0.256 0.000 1.034 255 D HN 0.242 nan 8.370 nan 0.000 0.507 256 A N 5.654 128.537 122.820 0.105 0.000 2.279 256 A HA 0.433 4.753 4.320 -0.000 0.000 0.306 256 A C -0.134 177.468 177.584 0.030 0.000 1.300 256 A CA -0.513 51.510 52.037 -0.024 0.000 0.925 256 A CB 0.279 19.224 19.000 -0.092 0.000 1.152 256 A HN 0.722 nan 8.150 nan 0.000 0.544 257 H N -0.243 118.806 119.070 -0.035 0.000 2.946 257 H HA 0.750 5.306 4.556 -0.000 0.000 0.365 257 H C -1.847 173.444 175.328 -0.062 0.000 1.197 257 H CA -1.314 54.684 56.048 -0.083 0.000 1.131 257 H CB 1.380 31.031 29.762 -0.184 0.000 1.849 257 H HN 0.253 nan 8.280 nan 0.000 0.555 258 V N 2.400 122.332 119.914 0.029 0.000 2.443 258 V HA 0.139 4.259 4.120 -0.000 0.000 0.293 258 V C -0.770 175.339 176.094 0.025 0.000 1.021 258 V CA -0.742 61.599 62.300 0.069 0.000 0.848 258 V CB 0.710 32.575 31.823 0.070 0.000 0.998 258 V HN 0.607 nan 8.190 nan 0.000 0.424 259 Y N 4.348 124.658 120.300 0.017 0.000 2.578 259 Y HA 0.117 4.667 4.550 -0.000 0.000 0.339 259 Y C 1.927 177.772 175.900 -0.092 0.000 1.231 259 Y CA -0.024 57.994 58.100 -0.137 0.000 1.461 259 Y CB 0.619 38.782 38.460 -0.494 0.000 1.323 259 Y HN 0.527 nan 8.280 nan 0.000 0.590 260 R N 1.307 121.853 120.500 0.077 0.000 2.103 260 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 260 R C 1.027 177.375 176.300 0.080 0.000 1.142 260 R CA 1.750 57.887 56.100 0.061 0.000 0.960 260 R CB -0.818 29.510 30.300 0.047 0.000 0.858 260 R HN 0.808 nan 8.270 nan 0.000 0.439 261 D N -0.895 119.548 120.400 0.072 0.000 2.324 261 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 261 D C 0.968 177.422 176.300 0.257 0.000 1.095 261 D CA 0.506 54.573 54.000 0.111 0.000 0.871 261 D CB -0.443 40.404 40.800 0.078 0.000 0.906 261 D HN 0.474 nan 8.370 nan 0.000 0.522 262 H N -0.902 118.233 119.070 0.109 0.000 2.885 262 H HA 0.147 4.703 4.556 -0.000 0.000 0.260 262 H C 1.928 177.299 175.328 0.072 0.000 0.985 262 H CA -0.160 55.946 56.048 0.096 0.000 1.210 262 H CB 1.136 30.984 29.762 0.143 0.000 1.466 262 H HN -0.055 nan 8.280 nan 0.000 0.493 263 V N 1.546 121.570 119.914 0.184 0.000 2.231 263 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 263 V C 2.242 178.381 176.094 0.075 0.000 1.054 263 V CA 1.905 64.269 62.300 0.106 0.000 1.015 263 V CB -0.256 31.611 31.823 0.073 0.000 0.638 263 V HN 0.441 nan 8.190 nan 0.000 0.444 264 E N -0.542 119.699 120.200 0.068 0.000 2.051 264 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 264 E C 0.410 177.031 176.600 0.036 0.000 0.991 264 E CA 1.724 58.151 56.400 0.043 0.000 0.799 264 E CB -1.804 27.919 29.700 0.038 0.000 0.748 264 E HN 0.509 nan 8.360 nan 0.000 0.449 265 P HA -0.098 nan 4.420 nan 0.000 0.216 265 P C 1.609 178.920 177.300 0.019 0.000 1.150 265 P CA 0.966 64.080 63.100 0.023 0.000 0.837 265 P CB -0.056 31.652 31.700 0.014 0.000 0.786 266 L N -0.817 120.428 121.223 0.038 0.000 2.141 266 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 266 L C 2.228 179.108 176.870 0.018 0.000 1.094 266 L CA 1.387 56.249 54.840 0.038 0.000 0.763 266 L CB -0.656 41.436 42.059 0.056 0.000 0.908 266 L HN -0.034 nan 8.230 nan 0.000 0.437 267 K N -0.526 119.882 120.400 0.013 0.000 2.152 267 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 267 K C 2.032 178.619 176.600 -0.022 0.000 1.048 267 K CA 1.675 57.960 56.287 -0.002 0.000 0.933 267 K CB -0.220 32.281 32.500 0.002 0.000 0.721 267 K HN 0.273 nan 8.250 nan 0.000 0.447 268 T N 0.999 115.538 114.554 -0.024 0.000 2.821 268 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 268 T C 1.856 176.506 174.700 -0.084 0.000 1.046 268 T CA 1.146 63.215 62.100 -0.051 0.000 1.139 268 T CB -0.044 68.801 68.868 -0.039 0.000 0.871 268 T HN 0.319 nan 8.240 nan 0.000 0.454 269 Q N 0.384 120.153 119.800 -0.051 0.000 2.119 269 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 269 Q C 2.119 178.076 176.000 -0.073 0.000 0.972 269 Q CA 0.914 56.681 55.803 -0.059 0.000 0.847 269 Q CB -0.272 28.481 28.738 0.026 0.000 0.903 269 Q HN 0.479 nan 8.270 nan 0.000 0.433 270 L N 0.560 121.761 121.223 -0.037 0.000 2.353 270 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 270 L C 1.709 178.546 176.870 -0.056 0.000 1.133 270 L CA 1.018 55.844 54.840 -0.023 0.000 0.798 270 L CB -0.236 41.818 42.059 -0.008 0.000 0.922 270 L HN 0.281 nan 8.230 nan 0.000 0.445 271 E N -0.180 119.954 120.200 -0.109 0.000 2.435 271 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 271 E C 0.432 176.888 176.600 -0.241 0.000 1.029 271 E CA 0.030 56.345 56.400 -0.141 0.000 0.865 271 E CB 0.253 29.865 29.700 -0.147 0.000 0.833 271 E HN 0.449 nan 8.360 nan 0.000 0.510 272 R N 1.524 121.817 120.500 -0.346 0.000 2.410 272 R HA 0.209 4.549 4.340 -0.000 0.000 0.288 272 R C -0.014 176.102 176.300 -0.307 0.000 1.051 272 R CA -0.226 55.512 56.100 -0.604 0.000 1.021 272 R CB 1.005 30.701 30.300 -1.007 0.000 1.032 272 R HN 0.026 nan 8.270 nan 0.000 0.481 273 E N 3.948 124.045 120.200 -0.172 0.000 2.200 273 E HA 0.217 4.567 4.350 -0.000 0.000 0.283 273 E C -2.233 174.408 176.600 0.068 0.000 1.015 273 E CA -2.233 54.177 56.400 0.016 0.000 0.819 273 E CB 1.004 30.780 29.700 0.127 0.000 1.081 273 E HN 0.212 nan 8.360 nan 0.000 0.397 274 P HA 0.057 nan 4.420 nan 0.000 0.267 274 P C -1.059 176.082 177.300 -0.264 0.000 1.200 274 P CA -0.071 62.768 63.100 -0.436 0.000 0.772 274 P CB 0.602 31.539 31.700 -1.272 0.000 0.855 275 R N 1.419 121.833 120.500 -0.144 0.000 2.643 275 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 275 R C -0.261 176.071 176.300 0.054 0.000 0.995 275 R CA -0.631 55.442 56.100 -0.046 0.000 1.032 275 R CB 0.196 30.445 30.300 -0.086 0.000 1.126 275 R HN 0.393 nan 8.270 nan 0.000 0.505 276 D N 1.629 122.071 120.400 0.071 0.000 2.488 276 D HA -0.047 4.593 4.640 -0.000 0.000 0.238 276 D C 0.014 176.382 176.300 0.113 0.000 1.138 276 D CA 0.640 54.673 54.000 0.055 0.000 0.873 276 D CB 0.259 41.076 40.800 0.030 0.000 1.183 276 D HN 0.119 nan 8.370 nan 0.000 0.458 277 F N 2.798 122.816 119.950 0.113 0.000 2.545 277 F HA 0.109 4.636 4.527 -0.000 0.000 0.348 277 F C -1.056 174.770 175.800 0.042 0.000 1.163 277 F CA -1.554 56.493 58.000 0.079 0.000 1.331 277 F CB -0.506 38.505 39.000 0.019 0.000 1.138 277 F HN 0.178 nan 8.300 nan 0.000 0.602 278 P HA 0.224 nan 4.420 nan 0.000 0.279 278 P C -1.272 176.033 177.300 0.009 0.000 1.282 278 P CA -0.540 62.623 63.100 0.105 0.000 0.788 278 P CB 1.206 32.949 31.700 0.071 0.000 1.139 279 K N -0.247 120.126 120.400 -0.045 0.000 2.267 279 K HA 0.541 4.861 4.320 -0.000 0.000 0.246 279 K C -0.748 175.726 176.600 -0.209 0.000 0.954 279 K CA -0.990 55.233 56.287 -0.108 0.000 0.824 279 K CB 1.536 33.996 32.500 -0.068 0.000 1.167 279 K HN 0.263 nan 8.250 nan 0.000 0.431 280 L N 2.081 123.100 121.223 -0.341 0.000 2.309 280 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 280 L C -1.192 175.347 176.870 -0.551 0.000 1.036 280 L CA 0.003 54.536 54.840 -0.512 0.000 0.806 280 L CB 0.807 42.384 42.059 -0.803 0.000 1.220 280 L HN 0.398 nan 8.230 nan 0.000 0.429 281 K N 3.841 123.915 120.400 -0.543 0.000 2.435 281 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 281 K C -1.717 174.576 176.600 -0.512 0.000 0.954 281 K CA -0.255 55.760 56.287 -0.454 0.000 0.820 281 K CB 1.603 33.983 32.500 -0.199 0.000 1.292 281 K HN 0.619 nan 8.250 nan 0.000 0.436 282 W N 0.158 121.405 121.300 -0.088 0.000 2.433 282 W HA 0.392 5.052 4.660 -0.000 0.000 0.315 282 W C 1.111 177.582 176.519 -0.080 0.000 1.087 282 W CA -0.743 56.534 57.345 -0.112 0.000 1.205 282 W CB 1.449 30.841 29.460 -0.113 0.000 1.288 282 W HN 0.785 nan 8.180 nan 0.000 0.504 283 A N 3.409 126.344 122.820 0.191 0.000 2.119 283 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 283 A C 0.884 178.506 177.584 0.064 0.000 1.152 283 A CA 0.781 52.876 52.037 0.097 0.000 0.708 283 A CB -0.113 18.939 19.000 0.086 0.000 0.805 283 A HN 0.671 nan 8.150 nan 0.000 0.460 284 R N -1.018 119.515 120.500 0.055 0.000 2.905 284 R HA 0.488 4.828 4.340 -0.000 0.000 0.260 284 R C -0.351 175.914 176.300 -0.058 0.000 1.086 284 R CA -0.064 56.020 56.100 -0.027 0.000 0.978 284 R CB 1.523 31.767 30.300 -0.092 0.000 1.215 284 R HN 0.311 nan 8.270 nan 0.000 0.480 285 S N -0.246 115.399 115.700 -0.091 0.000 2.669 285 S HA 0.154 4.624 4.470 -0.000 0.000 0.270 285 S C 0.990 175.467 174.600 -0.205 0.000 1.225 285 S CA -0.709 57.428 58.200 -0.106 0.000 0.991 285 S CB 1.655 64.814 63.200 -0.068 0.000 0.987 285 S HN 0.768 nan 8.310 nan 0.000 0.552 286 K N 0.500 120.786 120.400 -0.191 0.000 2.063 286 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 286 K C 1.571 178.049 176.600 -0.204 0.000 1.048 286 K CA 1.954 58.101 56.287 -0.234 0.000 0.928 286 K CB -0.397 32.013 32.500 -0.149 0.000 0.713 286 K HN 0.675 nan 8.250 nan 0.000 0.442 287 E N 0.970 121.087 120.200 -0.139 0.000 2.077 287 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 287 E C 1.871 178.393 176.600 -0.129 0.000 0.989 287 E CA 1.676 58.008 56.400 -0.113 0.000 0.800 287 E CB -0.063 29.590 29.700 -0.078 0.000 0.746 287 E HN 0.448 nan 8.360 nan 0.000 0.452 288 E N 0.136 120.252 120.200 -0.140 0.000 2.047 288 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 288 E C 2.155 178.639 176.600 -0.193 0.000 0.987 288 E CA 0.927 57.244 56.400 -0.138 0.000 0.799 288 E CB -0.175 29.453 29.700 -0.120 0.000 0.752 288 E HN 0.265 nan 8.360 nan 0.000 0.449 289 I N -0.024 120.364 120.570 -0.303 0.000 2.315 289 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 289 I C 2.029 177.949 176.117 -0.328 0.000 1.117 289 I CA 1.037 62.069 61.300 -0.446 0.000 1.404 289 I CB -0.493 36.989 38.000 -0.863 0.000 1.071 289 I HN 0.344 nan 8.210 nan 0.000 0.419 290 G N 1.351 110.000 108.800 -0.253 0.000 5.426 290 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 290 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 290 G C 0.020 174.840 174.900 -0.134 0.000 1.422 290 G CA 0.558 45.563 45.100 -0.159 0.000 0.938 290 G HN 0.535 nan 8.290 nan 0.000 0.754 291 D N -0.946 119.389 120.400 -0.108 0.000 2.781 291 D HA 0.636 5.276 4.640 -0.000 0.000 0.295 291 D C 0.987 177.333 176.300 0.077 0.000 1.143 291 D CA -0.288 53.696 54.000 -0.028 0.000 1.076 291 D CB 0.160 40.957 40.800 -0.006 0.000 1.444 291 D HN 0.549 nan 8.370 nan 0.000 0.567 292 I N -0.086 120.569 120.570 0.141 0.000 2.700 292 I HA -0.116 4.054 4.170 -0.000 0.000 0.261 292 I C 0.487 176.771 176.117 0.277 0.000 1.219 292 I CA 1.427 62.873 61.300 0.244 0.000 1.463 292 I CB -0.333 37.721 38.000 0.091 0.000 1.092 292 I HN 0.299 nan 8.210 nan 0.000 0.452 293 D N -0.412 120.094 120.400 0.176 0.000 2.349 293 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 293 D C 1.773 178.159 176.300 0.143 0.000 1.063 293 D CA 0.672 54.768 54.000 0.160 0.000 0.847 293 D CB 0.291 41.152 40.800 0.102 0.000 0.933 293 D HN 0.448 nan 8.370 nan 0.000 0.513 294 G N -0.088 108.775 108.800 0.104 0.000 3.233 294 G HA2 0.086 4.046 3.960 -0.000 0.000 0.234 294 G HA3 0.086 4.046 3.960 -0.000 0.000 0.234 294 G C 0.258 175.116 174.900 -0.071 0.000 1.137 294 G CA -0.335 44.750 45.100 -0.025 0.000 0.763 294 G HN -0.020 nan 8.290 nan 0.000 0.549 295 F N 1.095 121.048 119.950 0.006 0.000 2.418 295 F HA 0.494 5.021 4.527 0.000 0.000 0.341 295 F C 0.822 176.708 175.800 0.143 0.000 1.120 295 F CA -0.009 58.021 58.000 0.049 0.000 1.232 295 F CB 1.187 40.258 39.000 0.119 0.000 1.175 295 F HN -0.202 nan 8.300 nan 0.000 0.569 296 K N 0.877 121.497 120.400 0.367 0.000 2.435 296 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 296 K C 0.349 177.195 176.600 0.410 0.000 0.954 296 K CA -0.875 55.587 56.287 0.291 0.000 0.820 296 K CB 2.431 35.028 32.500 0.162 0.000 1.292 296 K HN 0.279 nan 8.250 nan 0.000 0.436 297 V N 1.696 121.763 119.914 0.254 0.000 2.278 297 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 297 V C 1.996 178.264 176.094 0.290 0.000 1.062 297 V CA 2.054 64.467 62.300 0.188 0.000 1.038 297 V CB -0.572 31.274 31.823 0.039 0.000 0.646 297 V HN 0.853 nan 8.190 nan 0.000 0.447 298 E N -0.176 120.151 120.200 0.213 0.000 2.472 298 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 298 E C 1.309 178.041 176.600 0.220 0.000 1.046 298 E CA 1.060 57.566 56.400 0.177 0.000 0.871 298 E CB -0.505 29.262 29.700 0.110 0.000 0.806 298 E HN 0.599 nan 8.360 nan 0.000 0.533 299 D N 0.433 121.024 120.400 0.320 0.000 2.277 299 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 299 D C -0.142 176.326 176.300 0.281 0.000 0.962 299 D CA 0.416 54.574 54.000 0.264 0.000 0.865 299 D CB -0.132 40.790 40.800 0.203 0.000 0.939 299 D HN 0.150 nan 8.370 nan 0.000 0.510 300 F N 1.225 121.310 119.950 0.224 0.000 2.439 300 F HA 0.155 4.682 4.527 -0.000 0.000 0.356 300 F C 0.408 176.167 175.800 -0.068 0.000 1.161 300 F CA -0.463 57.562 58.000 0.042 0.000 1.151 300 F CB 0.648 39.648 39.000 -0.001 0.000 1.222 300 F HN -0.389 nan 8.300 nan 0.000 0.558 301 V N 5.273 125.168 119.914 -0.032 0.000 2.288 301 V HA 0.218 4.338 4.120 -0.000 0.000 0.266 301 V C -0.061 175.962 176.094 -0.120 0.000 1.048 301 V CA -0.683 61.587 62.300 -0.050 0.000 0.842 301 V CB 0.866 32.658 31.823 -0.050 0.000 1.064 301 V HN 0.374 nan 8.190 nan 0.000 0.472 302 V N 6.360 126.222 119.914 -0.087 0.000 2.364 302 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 302 V C 0.375 176.436 176.094 -0.055 0.000 1.036 302 V CA -0.454 61.776 62.300 -0.117 0.000 0.880 302 V CB 1.126 32.859 31.823 -0.149 0.000 0.991 302 V HN 0.987 nan 8.190 nan 0.000 0.460 303 E N 3.574 123.741 120.200 -0.055 0.000 2.227 303 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 303 E C 0.605 177.215 176.600 0.017 0.000 0.907 303 E CA -0.386 56.007 56.400 -0.013 0.000 0.786 303 E CB 1.959 31.642 29.700 -0.028 0.000 1.191 303 E HN 0.798 nan 8.360 nan 0.000 0.411 304 G N 1.789 110.612 108.800 0.038 0.000 2.136 304 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.242 304 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.242 304 G C -0.431 174.538 174.900 0.115 0.000 0.989 304 G CA 0.278 45.408 45.100 0.050 0.000 0.682 304 G HN 0.686 nan 8.290 nan 0.000 0.522 305 Y N 1.369 121.651 120.300 -0.031 0.000 2.531 305 Y HA 0.485 5.035 4.550 -0.000 0.000 0.347 305 Y C 0.606 176.479 175.900 -0.044 0.000 1.024 305 Y CA -0.220 57.865 58.100 -0.026 0.000 1.306 305 Y CB 0.379 38.819 38.460 -0.035 0.000 1.149 305 Y HN 0.085 nan 8.280 nan 0.000 0.527 306 K N 9.053 129.300 120.400 -0.255 0.000 2.753 306 K HA 0.275 4.595 4.320 -0.000 0.000 0.185 306 K C -2.818 173.494 176.600 -0.480 0.000 1.071 306 K CA -1.698 54.368 56.287 -0.369 0.000 0.999 306 K CB 0.960 33.323 32.500 -0.228 0.000 1.244 306 K HN 0.440 nan 8.250 nan 0.000 0.594 307 P HA 0.195 nan 4.420 nan 0.000 0.280 307 P C -0.487 176.620 177.300 -0.320 0.000 1.272 307 P CA -0.553 62.282 63.100 -0.442 0.000 0.819 307 P CB 0.894 32.270 31.700 -0.541 0.000 1.122 308 W N -0.121 121.093 121.300 -0.143 0.000 1.870 308 W HA 0.466 5.126 4.660 -0.000 0.000 0.428 308 W C 1.439 177.907 176.519 -0.085 0.000 1.853 308 W CA 0.252 57.538 57.345 -0.098 0.000 2.054 308 W CB -0.367 29.052 29.460 -0.068 0.000 1.431 308 W HN 0.366 nan 8.180 nan 0.000 0.739 309 G N 0.585 109.532 108.800 0.244 0.000 2.664 309 G HA2 0.226 4.186 3.960 -0.000 0.000 0.242 309 G HA3 0.226 4.186 3.960 -0.000 0.000 0.242 309 G C -0.440 174.512 174.900 0.086 0.000 1.225 309 G CA -0.760 44.407 45.100 0.111 0.000 0.849 309 G HN 0.439 nan 8.290 nan 0.000 0.581 310 K N -0.750 119.677 120.400 0.045 0.000 2.219 310 K HA 0.401 4.721 4.320 -0.000 0.000 0.258 310 K C -0.598 176.018 176.600 0.027 0.000 1.008 310 K CA -0.185 56.123 56.287 0.035 0.000 0.928 310 K CB 1.023 33.528 32.500 0.009 0.000 0.983 310 K HN 0.268 nan 8.250 nan 0.000 0.484 311 I N 2.317 122.899 120.570 0.021 0.000 2.439 311 I HA 0.110 4.280 4.170 -0.000 0.000 0.283 311 I C -0.868 175.239 176.117 -0.018 0.000 1.023 311 I CA -1.034 60.269 61.300 0.004 0.000 1.100 311 I CB 1.759 39.765 38.000 0.009 0.000 1.238 311 I HN 0.636 nan 8.210 nan 0.000 0.445 312 D N 8.521 128.908 120.400 -0.023 0.000 2.383 312 D HA 0.371 5.011 4.640 -0.000 0.000 0.252 312 D C -0.258 176.009 176.300 -0.056 0.000 1.166 312 D CA 0.507 54.486 54.000 -0.035 0.000 0.879 312 D CB 1.359 42.145 40.800 -0.023 0.000 1.164 312 D HN 0.362 nan 8.370 nan 0.000 0.462 313 M N 1.704 121.251 119.600 -0.089 0.000 2.277 313 M HA 0.156 4.636 4.480 -0.000 0.000 0.282 313 M C -0.280 175.993 176.300 -0.046 0.000 1.074 313 M CA -0.752 54.458 55.300 -0.150 0.000 0.954 313 M CB 3.175 35.478 32.600 -0.495 0.000 1.672 313 M HN 0.056 nan 8.290 nan 0.000 0.471 314 K N 3.546 123.993 120.400 0.079 0.000 2.249 314 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 314 K C -0.818 175.831 176.600 0.082 0.000 1.033 314 K CA -0.282 56.037 56.287 0.053 0.000 0.946 314 K CB 1.215 33.733 32.500 0.030 0.000 1.005 314 K HN 0.797 nan 8.250 nan 0.000 0.469 315 M N 3.033 122.603 119.600 -0.050 0.000 2.233 315 M HA 0.131 4.611 4.480 -0.000 0.000 0.355 315 M C -0.921 175.249 176.300 -0.217 0.000 1.191 315 M CA -0.061 55.151 55.300 -0.147 0.000 1.101 315 M CB 1.242 33.733 32.600 -0.182 0.000 1.592 315 M HN 0.524 nan 8.290 nan 0.000 0.461 316 S N 4.098 119.574 115.700 -0.375 0.000 2.430 316 S HA 0.529 4.999 4.470 -0.000 0.000 0.289 316 S C 0.189 174.672 174.600 -0.196 0.000 1.143 316 S CA -0.843 57.176 58.200 -0.302 0.000 1.067 316 S CB 0.929 63.858 63.200 -0.451 0.000 0.964 316 S HN 0.803 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.747 122.820 -0.122 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 317 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486