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 3oca_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLSIVTVPD KRLSLCSEEV EKVDQSIRKL VDDMFETMHA NQGLGLAAVQ DATA SEQUENCE VGVHKRILVM NVPEEFEDXX XXXXXXDKIE GYELYGGPYC IINPKIVDIS DATA SEQUENCE QEKVKLKEGC LSVPGYFDYI VRPQRIAVQY LDYNGNECII KAQGWLARCL DATA SEQUENCE QHEIDHLNGT VFLKYLSKFK RDFAIEKVKK KERTDLI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 V N 6.106 126.022 119.914 0.004 0.000 2.364 3 V HA 0.467 4.596 4.120 0.016 0.000 0.272 3 V C 0.144 176.235 176.094 -0.005 0.000 1.036 3 V CA -0.334 61.964 62.300 -0.005 0.000 0.880 3 V CB 0.776 32.591 31.823 -0.014 0.000 0.991 3 V HN 0.728 nan 8.190 nan 0.000 0.460 4 L N 3.179 124.399 121.223 -0.005 0.000 2.416 4 L HA 0.486 4.836 4.340 0.016 0.000 0.262 4 L C 0.786 177.648 176.870 -0.014 0.000 1.093 4 L CA -0.138 54.698 54.840 -0.007 0.000 0.801 4 L CB 1.363 43.420 42.059 -0.004 0.000 1.191 4 L HN 0.561 nan 8.230 nan 0.000 0.459 5 S N 1.080 116.772 115.700 -0.015 0.000 2.580 5 S HA 0.415 4.894 4.470 0.016 0.000 0.274 5 S C -0.235 174.351 174.600 -0.024 0.000 1.329 5 S CA -0.610 57.579 58.200 -0.018 0.000 1.036 5 S CB 0.278 63.469 63.200 -0.016 0.000 0.919 5 S HN 0.265 nan 8.310 nan 0.000 0.515 6 I N 4.891 125.445 120.570 -0.026 0.000 2.339 6 I HA 0.265 4.445 4.170 0.016 0.000 0.290 6 I C -0.057 176.041 176.117 -0.031 0.000 0.994 6 I CA -0.575 60.706 61.300 -0.032 0.000 1.191 6 I CB 1.262 39.245 38.000 -0.027 0.000 1.343 6 I HN 0.302 nan 8.210 nan 0.000 0.458 7 V N 6.496 126.386 119.914 -0.042 0.000 2.529 7 V HA 0.124 4.254 4.120 0.016 0.000 0.292 7 V C 0.870 176.950 176.094 -0.024 0.000 1.028 7 V CA 0.049 62.329 62.300 -0.034 0.000 1.074 7 V CB 0.809 32.606 31.823 -0.043 0.000 0.958 7 V HN 0.928 nan 8.190 nan 0.000 0.481 8 T N 1.984 116.529 114.554 -0.016 0.000 2.885 8 T HA 0.655 5.015 4.350 0.016 0.000 0.285 8 T C -0.211 174.482 174.700 -0.012 0.000 1.019 8 T CA -0.711 61.384 62.100 -0.008 0.000 1.010 8 T CB 1.680 70.540 68.868 -0.013 0.000 1.022 8 T HN 0.821 nan 8.240 nan 0.000 0.466 9 V N 0.418 120.325 119.914 -0.012 0.000 2.928 9 V HA 0.327 4.456 4.120 0.016 0.000 0.307 9 V C -1.774 174.291 176.094 -0.048 0.000 1.105 9 V CA -1.053 61.227 62.300 -0.033 0.000 1.223 9 V CB -0.339 31.449 31.823 -0.058 0.000 0.930 9 V HN 0.898 nan 8.190 nan 0.000 0.499 10 P HA 0.158 nan 4.420 nan 0.000 0.249 10 P C 0.018 177.301 177.300 -0.028 0.000 1.583 10 P CA -0.203 62.869 63.100 -0.048 0.000 0.988 10 P CB -0.073 31.593 31.700 -0.057 0.000 1.530 11 D N 1.598 121.988 120.400 -0.017 0.000 2.502 11 D HA -0.045 4.605 4.640 0.016 0.000 0.249 11 D C 1.499 177.804 176.300 0.010 0.000 1.188 11 D CA 0.446 54.444 54.000 -0.003 0.000 0.890 11 D CB 0.979 41.779 40.800 -0.000 0.000 1.140 11 D HN 0.040 nan 8.370 nan 0.000 0.505 12 K N 4.693 125.099 120.400 0.010 0.000 2.360 12 K HA -0.173 4.156 4.320 0.016 0.000 0.201 12 K C 2.095 178.725 176.600 0.050 0.000 1.046 12 K CA 1.188 57.484 56.287 0.016 0.000 0.940 12 K CB -0.425 32.077 32.500 0.004 0.000 0.748 12 K HN 0.585 nan 8.250 nan 0.000 0.465 13 R N -0.275 120.274 120.500 0.081 0.000 2.127 13 R HA 0.019 4.368 4.340 0.016 0.000 0.238 13 R C 2.223 178.655 176.300 0.220 0.000 1.134 13 R CA 1.423 57.635 56.100 0.187 0.000 0.975 13 R CB -0.541 29.863 30.300 0.173 0.000 0.865 13 R HN 0.430 nan 8.270 nan 0.000 0.447 14 L N -0.080 121.207 121.223 0.108 0.000 2.376 14 L HA -0.070 4.280 4.340 0.016 0.000 0.219 14 L C 1.719 178.652 176.870 0.105 0.000 1.133 14 L CA 0.775 55.677 54.840 0.103 0.000 0.816 14 L CB -0.010 42.094 42.059 0.075 0.000 0.933 14 L HN 0.054 nan 8.230 nan 0.000 0.449 15 S N -0.564 115.181 115.700 0.075 0.000 2.575 15 S HA 0.246 4.726 4.470 0.016 0.000 0.215 15 S C 0.709 175.332 174.600 0.038 0.000 0.966 15 S CA -0.026 58.197 58.200 0.038 0.000 0.911 15 S CB 0.109 63.312 63.200 0.005 0.000 0.780 15 S HN 0.148 nan 8.310 nan 0.000 0.514 16 L N 2.071 123.335 121.223 0.068 0.000 2.325 16 L HA 0.403 4.752 4.340 0.016 0.000 0.279 16 L C 0.568 177.474 176.870 0.060 0.000 1.054 16 L CA -1.039 53.799 54.840 -0.003 0.000 0.804 16 L CB 0.867 42.825 42.059 -0.170 0.000 1.200 16 L HN 0.281 nan 8.230 nan 0.000 0.436 17 C N 0.436 119.749 119.300 0.022 0.000 2.652 17 C HA 0.482 4.952 4.460 0.016 0.000 0.412 17 C C 0.784 175.826 174.990 0.087 0.000 1.294 17 C CA -0.829 58.224 59.018 0.059 0.000 2.127 17 C CB 0.375 28.134 27.740 0.031 0.000 2.691 17 C HN 0.757 nan 8.230 nan 0.000 0.615 18 S N 1.764 117.538 115.700 0.122 0.000 2.578 18 S HA 0.424 4.903 4.470 0.016 0.000 0.283 18 S C -0.047 174.606 174.600 0.088 0.000 1.195 18 S CA -0.299 57.988 58.200 0.145 0.000 1.050 18 S CB 0.698 63.980 63.200 0.137 0.000 1.012 18 S HN 0.830 nan 8.310 nan 0.000 0.511 19 E N 1.744 121.994 120.200 0.084 0.000 2.277 19 E HA 0.162 4.521 4.350 0.016 0.000 0.274 19 E C 0.025 176.656 176.600 0.052 0.000 1.022 19 E CA -0.451 55.982 56.400 0.055 0.000 0.853 19 E CB 0.779 30.507 29.700 0.046 0.000 1.086 19 E HN 0.646 nan 8.360 nan 0.000 0.397 20 E N 0.857 121.082 120.200 0.042 0.000 2.442 20 E HA 0.020 4.379 4.350 0.016 0.000 0.262 20 E C -0.740 175.881 176.600 0.035 0.000 1.004 20 E CA -0.136 56.288 56.400 0.039 0.000 0.928 20 E CB 0.641 30.360 29.700 0.032 0.000 0.937 20 E HN 0.082 nan 8.360 nan 0.000 0.446 21 V N 4.337 124.272 119.914 0.036 0.000 2.432 21 V HA 0.141 4.270 4.120 0.016 0.000 0.271 21 V C 1.425 177.532 176.094 0.021 0.000 1.046 21 V CA 0.800 63.117 62.300 0.028 0.000 0.945 21 V CB 0.404 32.244 31.823 0.030 0.000 0.992 21 V HN 0.954 nan 8.190 nan 0.000 0.471 22 E N 5.161 125.370 120.200 0.015 0.000 2.072 22 E HA -0.118 4.242 4.350 0.016 0.000 0.191 22 E C 0.825 177.428 176.600 0.005 0.000 0.985 22 E CA 1.626 58.032 56.400 0.010 0.000 0.801 22 E CB 0.056 29.760 29.700 0.008 0.000 0.750 22 E HN 0.835 nan 8.360 nan 0.000 0.452 23 K N -2.169 118.232 120.400 0.001 0.000 2.546 23 K HA 0.572 4.902 4.320 0.016 0.000 0.264 23 K C -1.271 175.320 176.600 -0.016 0.000 0.937 23 K CA -0.732 55.551 56.287 -0.007 0.000 0.833 23 K CB 2.148 34.642 32.500 -0.010 0.000 1.378 23 K HN -0.058 nan 8.250 nan 0.000 0.432 24 V N 3.402 123.301 119.914 -0.025 0.000 2.313 24 V HA 0.077 4.206 4.120 0.016 0.000 0.252 24 V C -0.329 175.723 176.094 -0.071 0.000 1.112 24 V CA -0.132 62.138 62.300 -0.050 0.000 0.984 24 V CB -0.687 31.105 31.823 -0.053 0.000 1.157 24 V HN 0.911 nan 8.190 nan 0.000 0.493 25 D N 3.912 124.271 120.400 -0.068 0.000 2.588 25 D HA 0.442 5.092 4.640 0.016 0.000 0.268 25 D C 1.398 177.643 176.300 -0.091 0.000 1.176 25 D CA 0.021 53.981 54.000 -0.067 0.000 1.080 25 D CB 0.766 41.542 40.800 -0.039 0.000 1.186 25 D HN 0.146 nan 8.370 nan 0.000 0.619 26 Q N -0.144 119.615 119.800 -0.069 0.000 2.133 26 Q HA -0.200 4.149 4.340 0.016 0.000 0.208 26 Q C 2.190 178.158 176.000 -0.054 0.000 0.991 26 Q CA 2.853 58.618 55.803 -0.064 0.000 0.867 26 Q CB -1.440 27.279 28.738 -0.033 0.000 0.911 26 Q HN 0.493 nan 8.270 nan 0.000 0.417 27 S N -0.733 114.945 115.700 -0.037 0.000 2.428 27 S HA -0.039 4.441 4.470 0.016 0.000 0.230 27 S C 1.853 176.439 174.600 -0.023 0.000 1.014 27 S CA 0.952 59.140 58.200 -0.020 0.000 0.957 27 S CB -0.227 62.967 63.200 -0.010 0.000 0.784 27 S HN 0.605 nan 8.310 nan 0.000 0.499 28 I N 1.724 122.268 120.570 -0.043 0.000 2.286 28 I HA -0.029 4.150 4.170 0.016 0.000 0.245 28 I C 2.470 178.551 176.117 -0.060 0.000 1.104 28 I CA 1.143 62.419 61.300 -0.041 0.000 1.397 28 I CB -1.341 36.630 38.000 -0.049 0.000 1.072 28 I HN 0.305 nan 8.210 nan 0.000 0.417 29 R N 1.222 121.631 120.500 -0.151 0.000 2.083 29 R HA -0.195 4.155 4.340 0.016 0.000 0.237 29 R C 2.540 178.859 176.300 0.032 0.000 1.137 29 R CA 2.273 58.233 56.100 -0.232 0.000 0.951 29 R CB -0.567 29.441 30.300 -0.487 0.000 0.851 29 R HN 0.416 nan 8.270 nan 0.000 0.434 30 K N 1.199 121.613 120.400 0.024 0.000 2.063 30 K HA -0.150 4.179 4.320 0.016 0.000 0.208 30 K C 1.945 178.589 176.600 0.075 0.000 1.048 30 K CA 1.760 58.085 56.287 0.063 0.000 0.928 30 K CB -1.007 31.515 32.500 0.036 0.000 0.713 30 K HN 0.146 nan 8.250 nan 0.000 0.442 31 L N 0.514 121.770 121.223 0.055 0.000 2.027 31 L HA -0.048 4.302 4.340 0.016 0.000 0.206 31 L C 2.473 179.399 176.870 0.093 0.000 1.074 31 L CA 1.605 56.480 54.840 0.058 0.000 0.745 31 L CB -0.352 41.729 42.059 0.037 0.000 0.898 31 L HN 0.174 nan 8.230 nan 0.000 0.433 32 V N 0.367 120.352 119.914 0.118 0.000 2.332 32 V HA -0.315 3.815 4.120 0.016 0.000 0.248 32 V C 2.316 178.544 176.094 0.223 0.000 1.055 32 V CA 1.993 64.401 62.300 0.180 0.000 1.038 32 V CB -0.943 31.026 31.823 0.243 0.000 0.651 32 V HN 0.486 nan 8.190 nan 0.000 0.450 33 D N 0.006 120.545 120.400 0.232 0.000 2.123 33 D HA -0.166 4.484 4.640 0.016 0.000 0.196 33 D C 1.917 178.330 176.300 0.188 0.000 0.992 33 D CA 1.506 55.636 54.000 0.217 0.000 0.833 33 D CB -0.376 40.531 40.800 0.179 0.000 0.954 33 D HN 0.422 nan 8.370 nan 0.000 0.455 34 D N 0.021 120.500 120.400 0.132 0.000 2.117 34 D HA -0.068 4.582 4.640 0.016 0.000 0.198 34 D C 2.217 178.572 176.300 0.092 0.000 0.982 34 D CA 0.561 54.615 54.000 0.090 0.000 0.828 34 D CB -0.242 40.594 40.800 0.061 0.000 0.967 34 D HN 0.218 nan 8.370 nan 0.000 0.464 35 M N -0.501 119.168 119.600 0.114 0.000 2.108 35 M HA -0.150 4.340 4.480 0.016 0.000 0.261 35 M C 2.016 178.408 176.300 0.154 0.000 1.066 35 M CA 1.050 56.416 55.300 0.110 0.000 1.107 35 M CB -0.184 32.484 32.600 0.114 0.000 1.356 35 M HN -0.020 nan 8.290 nan 0.000 0.406 36 F N 1.055 121.033 119.950 0.046 0.000 2.128 36 F HA -0.159 4.374 4.527 0.009 0.000 0.295 36 F C 2.239 178.074 175.800 0.058 0.000 1.100 36 F CA 1.783 59.809 58.000 0.044 0.000 1.260 36 F CB -0.379 38.634 39.000 0.020 0.000 1.009 36 F HN 0.049 nan 8.300 nan 0.000 0.476 37 E N -0.191 119.970 120.200 -0.066 0.000 2.085 37 E HA -0.173 4.186 4.350 0.016 0.000 0.194 37 E C 2.134 178.680 176.600 -0.090 0.000 0.994 37 E CA 2.183 58.510 56.400 -0.122 0.000 0.801 37 E CB -0.550 29.147 29.700 -0.005 0.000 0.743 37 E HN 0.376 nan 8.360 nan 0.000 0.453 38 T N 0.280 114.810 114.554 -0.040 0.000 2.777 38 T HA -0.141 4.218 4.350 0.016 0.000 0.266 38 T C 1.796 176.463 174.700 -0.054 0.000 1.040 38 T CA 1.393 63.473 62.100 -0.034 0.000 1.141 38 T CB -0.242 68.621 68.868 -0.008 0.000 0.868 38 T HN 0.239 nan 8.240 nan 0.000 0.444 39 M N 0.230 119.798 119.600 -0.054 0.000 2.132 39 M HA -0.154 4.335 4.480 0.016 0.000 0.263 39 M C 2.296 178.538 176.300 -0.097 0.000 1.065 39 M CA 1.851 57.123 55.300 -0.047 0.000 1.122 39 M CB -0.165 32.447 32.600 0.021 0.000 1.365 39 M HN 0.332 nan 8.290 nan 0.000 0.411 40 H N 0.153 119.039 119.070 -0.307 0.000 2.363 40 H HA 0.057 4.621 4.556 0.013 0.000 0.301 40 H C 1.792 177.011 175.328 -0.182 0.000 1.074 40 H CA 2.096 57.961 56.048 -0.306 0.000 1.354 40 H CB -0.161 29.293 29.762 -0.514 0.000 1.397 40 H HN 0.441 nan 8.280 nan 0.000 0.516 41 A N 0.401 123.098 122.820 -0.205 0.000 1.940 41 A HA -0.182 4.147 4.320 0.016 0.000 0.219 41 A C 1.964 179.445 177.584 -0.172 0.000 1.176 41 A CA 1.777 53.700 52.037 -0.189 0.000 0.631 41 A CB -0.311 18.635 19.000 -0.091 0.000 0.814 41 A HN 0.605 nan 8.150 nan 0.000 0.446 42 N N -0.505 118.115 118.700 -0.134 0.000 2.270 42 N HA 0.058 4.808 4.740 0.016 0.000 0.198 42 N C -0.504 174.946 175.510 -0.100 0.000 1.117 42 N CA 0.331 53.324 53.050 -0.095 0.000 0.845 42 N CB 0.214 38.667 38.487 -0.057 0.000 0.980 42 N HN 0.544 nan 8.380 nan 0.000 0.486 43 Q N -0.610 119.096 119.800 -0.156 0.000 2.475 43 Q HA -0.134 4.216 4.340 0.016 0.000 0.280 43 Q C 0.237 176.192 176.000 -0.075 0.000 1.234 43 Q CA 0.479 56.200 55.803 -0.137 0.000 0.873 43 Q CB -1.670 26.996 28.738 -0.119 0.000 1.256 43 Q HN 0.373 nan 8.270 nan 0.000 0.475 44 G N -0.533 108.234 108.800 -0.054 0.000 2.437 44 G HA2 0.543 4.513 3.960 0.016 0.000 0.319 44 G HA3 0.543 4.513 3.960 0.016 0.000 0.319 44 G C 0.611 175.512 174.900 0.001 0.000 1.158 44 G CA -0.718 44.367 45.100 -0.025 0.000 0.899 44 G HN 0.179 nan 8.290 nan 0.000 0.502 45 L N 0.450 121.672 121.223 -0.003 0.000 2.477 45 L HA 0.302 4.652 4.340 0.016 0.000 0.220 45 L C 1.290 178.204 176.870 0.073 0.000 1.106 45 L CA 0.539 55.396 54.840 0.028 0.000 0.851 45 L CB 0.015 42.063 42.059 -0.017 0.000 0.994 45 L HN 0.618 nan 8.230 nan 0.000 0.462 46 G N 0.011 108.849 108.800 0.064 0.000 2.692 46 G HA2 0.589 4.559 3.960 0.016 0.000 0.291 46 G HA3 0.589 4.559 3.960 0.016 0.000 0.291 46 G C -2.175 172.791 174.900 0.109 0.000 1.423 46 G CA -0.293 44.869 45.100 0.104 0.000 0.843 46 G HN -0.161 nan 8.290 nan 0.000 0.486 47 L N 0.314 121.611 121.223 0.123 0.000 2.751 47 L HA 0.735 5.085 4.340 0.016 0.000 0.261 47 L C -0.255 176.655 176.870 0.068 0.000 0.927 47 L CA -0.245 54.642 54.840 0.079 0.000 0.968 47 L CB 1.576 43.672 42.059 0.061 0.000 1.432 47 L HN 1.194 nan 8.230 nan 0.000 0.439 48 A N 3.078 125.904 122.820 0.009 0.000 2.295 48 A HA 0.802 5.132 4.320 0.016 0.000 0.318 48 A C 1.088 178.647 177.584 -0.042 0.000 1.134 48 A CA 0.067 52.111 52.037 0.010 0.000 0.827 48 A CB 1.339 20.366 19.000 0.045 0.000 1.136 48 A HN 1.288 nan 8.150 nan 0.000 0.493 49 A N 1.207 124.018 122.820 -0.016 0.000 1.940 49 A HA -0.051 4.279 4.320 0.016 0.000 0.219 49 A C 2.043 179.561 177.584 -0.110 0.000 1.176 49 A CA 1.979 53.993 52.037 -0.039 0.000 0.631 49 A CB -0.944 18.048 19.000 -0.013 0.000 0.814 49 A HN 1.556 nan 8.150 nan 0.000 0.446 50 V N 0.233 120.062 119.914 -0.141 0.000 2.469 50 V HA -0.322 3.808 4.120 0.016 0.000 0.251 50 V C 2.306 178.272 176.094 -0.214 0.000 1.064 50 V CA 2.628 64.774 62.300 -0.256 0.000 1.066 50 V CB -0.676 31.051 31.823 -0.161 0.000 0.667 50 V HN 0.738 nan 8.190 nan 0.000 0.461 51 Q N -0.252 119.429 119.800 -0.198 0.000 2.364 51 Q HA -0.080 4.270 4.340 0.016 0.000 0.209 51 Q C 1.645 177.578 176.000 -0.113 0.000 0.977 51 Q CA 1.698 57.393 55.803 -0.180 0.000 0.885 51 Q CB -0.124 28.478 28.738 -0.226 0.000 0.941 51 Q HN 0.797 nan 8.270 nan 0.000 0.464 52 V N -4.432 115.422 119.914 -0.100 0.000 3.271 52 V HA 0.531 4.661 4.120 0.016 0.000 0.327 52 V C 0.859 176.905 176.094 -0.080 0.000 1.389 52 V CA 0.309 62.567 62.300 -0.069 0.000 1.156 52 V CB -0.027 31.773 31.823 -0.039 0.000 1.103 52 V HN 0.304 nan 8.190 nan 0.000 0.453 53 G N -0.051 108.670 108.800 -0.130 0.000 2.157 53 G HA2 -0.184 3.786 3.960 0.016 0.000 0.248 53 G HA3 -0.184 3.786 3.960 0.016 0.000 0.248 53 G C -0.055 174.738 174.900 -0.179 0.000 0.979 53 G CA 0.013 45.029 45.100 -0.140 0.000 0.650 53 G HN 0.935 nan 8.290 nan 0.000 0.529 54 V N 0.571 120.359 119.914 -0.210 0.000 2.409 54 V HA 0.477 4.607 4.120 0.016 0.000 0.291 54 V C 0.100 176.079 176.094 -0.192 0.000 1.020 54 V CA -0.853 61.366 62.300 -0.135 0.000 0.848 54 V CB 1.501 33.296 31.823 -0.046 0.000 0.990 54 V HN 0.361 nan 8.190 nan 0.000 0.430 55 H N 3.485 122.563 119.070 0.014 0.000 2.680 55 H HA 0.419 4.986 4.556 0.018 0.000 0.224 55 H C -0.011 175.330 175.328 0.022 0.000 1.866 55 H CA 0.037 56.096 56.048 0.018 0.000 1.302 55 H CB 0.036 29.807 29.762 0.015 0.000 1.709 55 H HN 0.475 nan 8.280 nan 0.000 0.537 56 K N 0.747 121.194 120.400 0.079 0.000 2.385 56 K HA 0.407 4.737 4.320 0.016 0.000 0.248 56 K C -0.140 176.497 176.600 0.060 0.000 0.955 56 K CA -1.022 55.305 56.287 0.067 0.000 0.816 56 K CB 2.259 34.787 32.500 0.047 0.000 1.250 56 K HN 0.309 nan 8.250 nan 0.000 0.434 57 R N 2.617 123.154 120.500 0.062 0.000 3.268 57 R HA 0.279 4.629 4.340 0.016 0.000 0.217 57 R C -0.497 175.840 176.300 0.061 0.000 1.568 57 R CA 0.198 56.336 56.100 0.064 0.000 1.322 57 R CB -0.638 29.699 30.300 0.063 0.000 1.280 57 R HN 0.379 nan 8.270 nan 0.000 0.667 58 I N 3.271 123.876 120.570 0.058 0.000 2.569 58 I HA 0.395 4.574 4.170 0.016 0.000 0.290 58 I C -0.786 175.367 176.117 0.061 0.000 1.088 58 I CA -1.283 60.054 61.300 0.060 0.000 1.047 58 I CB 1.967 40.001 38.000 0.058 0.000 1.237 58 I HN 0.214 nan 8.210 nan 0.000 0.421 59 L N 5.518 126.777 121.223 0.060 0.000 2.469 59 L HA 0.976 5.326 4.340 0.016 0.000 0.256 59 L C -1.036 175.877 176.870 0.072 0.000 1.006 59 L CA -0.835 54.047 54.840 0.069 0.000 0.832 59 L CB 1.944 44.046 42.059 0.072 0.000 1.421 59 L HN 0.389 nan 8.230 nan 0.000 0.410 60 V N -0.626 119.350 119.914 0.104 0.000 2.914 60 V HA 0.822 4.952 4.120 0.016 0.000 0.314 60 V C -0.457 175.729 176.094 0.154 0.000 1.084 60 V CA -0.630 61.748 62.300 0.131 0.000 0.963 60 V CB 1.962 33.899 31.823 0.190 0.000 1.025 60 V HN 0.967 nan 8.190 nan 0.000 0.432 61 M N 2.926 122.633 119.600 0.179 0.000 2.531 61 M HA 0.568 5.058 4.480 0.016 0.000 0.286 61 M C -1.532 174.918 176.300 0.249 0.000 1.232 61 M CA -0.432 54.985 55.300 0.196 0.000 0.877 61 M CB 2.577 35.271 32.600 0.158 0.000 1.726 61 M HN 0.836 nan 8.290 nan 0.000 0.463 62 N N 1.349 120.189 118.700 0.232 0.000 2.629 62 N HA 0.423 5.173 4.740 0.016 0.000 0.277 62 N C -2.164 173.451 175.510 0.174 0.000 1.188 62 N CA -0.182 53.004 53.050 0.226 0.000 0.835 62 N CB 1.697 40.349 38.487 0.277 0.000 1.420 62 N HN 0.391 nan 8.380 nan 0.000 0.542 63 V N 5.276 125.308 119.914 0.197 0.000 2.294 63 V HA 0.504 4.634 4.120 0.016 0.000 0.272 63 V C -1.862 174.338 176.094 0.177 0.000 1.027 63 V CA -1.389 61.010 62.300 0.165 0.000 0.823 63 V CB 1.038 32.990 31.823 0.215 0.000 1.030 63 V HN 0.514 nan 8.190 nan 0.000 0.457 64 P HA 0.156 nan 4.420 nan 0.000 0.274 64 P C -0.119 177.144 177.300 -0.061 0.000 1.237 64 P CA -0.358 62.755 63.100 0.021 0.000 0.793 64 P CB 1.000 32.682 31.700 -0.030 0.000 0.977 65 E N 0.477 120.504 120.200 -0.287 0.000 2.414 65 E HA 0.174 4.534 4.350 0.016 0.000 0.263 65 E C 0.379 176.843 176.600 -0.226 0.000 1.000 65 E CA -0.160 55.936 56.400 -0.506 0.000 0.914 65 E CB 0.178 29.367 29.700 -0.851 0.000 0.948 65 E HN 0.509 nan 8.360 nan 0.000 0.444 66 E N 2.718 122.839 120.200 -0.133 0.000 2.558 66 E HA 0.114 4.473 4.350 0.016 0.000 0.255 66 E C -0.053 176.494 176.600 -0.088 0.000 0.968 66 E CA 0.536 56.890 56.400 -0.076 0.000 0.939 66 E CB -0.432 29.270 29.700 0.004 0.000 0.921 66 E HN 0.524 nan 8.360 nan 0.000 0.477 67 F N 1.015 120.918 119.950 -0.078 0.000 2.519 67 F HA 0.503 5.039 4.527 0.016 0.000 0.381 67 F C 1.018 176.795 175.800 -0.040 0.000 1.076 67 F CA -0.006 57.957 58.000 -0.061 0.000 1.095 67 F CB -1.151 37.816 39.000 -0.054 0.000 1.046 67 F HN 1.023 nan 8.300 nan 0.000 0.559 68 E N 3.101 123.280 120.200 -0.035 0.000 1.996 68 E HA 0.446 4.805 4.350 0.016 0.000 0.280 68 E C -0.286 176.308 176.600 -0.010 0.000 1.092 68 E CA -0.093 56.298 56.400 -0.016 0.000 0.862 68 E CB 0.649 30.341 29.700 -0.013 0.000 1.066 68 E HN 0.912 nan 8.360 nan 0.000 0.396 79 K N 0.124 120.545 120.400 0.036 0.000 2.123 79 K HA 0.790 5.119 4.320 0.016 0.000 0.248 79 K C 0.004 176.613 176.600 0.015 0.000 0.969 79 K CA -0.581 55.729 56.287 0.038 0.000 0.882 79 K CB 2.062 34.610 32.500 0.080 0.000 1.080 79 K HN 0.548 nan 8.250 nan 0.000 0.441 80 I N 1.815 122.371 120.570 -0.023 0.000 2.575 80 I HA 0.075 4.255 4.170 0.016 0.000 0.285 80 I C 0.995 177.193 176.117 0.135 0.000 1.085 80 I CA -0.298 60.990 61.300 -0.021 0.000 1.403 80 I CB 0.489 38.341 38.000 -0.246 0.000 1.409 80 I HN 0.753 nan 8.210 nan 0.000 0.557 81 E N 4.510 124.775 120.200 0.108 0.000 2.694 81 E HA 0.281 4.641 4.350 0.016 0.000 0.250 81 E C 1.212 177.921 176.600 0.180 0.000 0.963 81 E CA 0.589 57.058 56.400 0.115 0.000 0.949 81 E CB -0.356 29.389 29.700 0.075 0.000 0.911 81 E HN 1.093 nan 8.360 nan 0.000 0.500 82 G N 1.283 110.156 108.800 0.121 0.000 2.241 82 G HA2 -0.246 3.723 3.960 0.016 0.000 0.244 82 G HA3 -0.246 3.723 3.960 0.016 0.000 0.244 82 G C 0.328 175.219 174.900 -0.015 0.000 0.998 82 G CA 0.311 45.439 45.100 0.047 0.000 0.621 82 G HN 0.749 nan 8.290 nan 0.000 0.519 83 Y N 1.259 121.558 120.300 -0.002 0.000 2.354 83 Y HA 0.632 5.192 4.550 0.016 0.000 0.322 83 Y C 0.667 176.554 175.900 -0.021 0.000 1.253 83 Y CA -0.371 57.724 58.100 -0.007 0.000 1.272 83 Y CB 0.943 39.399 38.460 -0.006 0.000 1.255 83 Y HN 0.042 nan 8.280 nan 0.000 0.500 84 E N 1.736 121.994 120.200 0.096 0.000 2.293 84 E HA 0.258 4.618 4.350 0.016 0.000 0.270 84 E C -0.302 176.329 176.600 0.051 0.000 0.879 84 E CA -0.421 55.982 56.400 0.005 0.000 0.756 84 E CB 2.242 31.901 29.700 -0.068 0.000 1.208 84 E HN 0.666 nan 8.360 nan 0.000 0.428 85 L N 1.184 122.435 121.223 0.047 0.000 2.416 85 L HA 0.094 4.443 4.340 0.016 0.000 0.216 85 L C 0.224 177.259 176.870 0.274 0.000 1.098 85 L CA 0.455 55.396 54.840 0.168 0.000 0.840 85 L CB 0.123 42.325 42.059 0.239 0.000 0.981 85 L HN 0.525 nan 8.230 nan 0.000 0.462 86 Y N -2.516 117.876 120.300 0.154 0.000 2.705 86 Y HA 0.814 5.373 4.550 0.015 0.000 0.332 86 Y C -0.187 175.826 175.900 0.189 0.000 1.221 86 Y CA -0.743 57.454 58.100 0.162 0.000 1.059 86 Y CB 0.867 39.403 38.460 0.127 0.000 1.298 86 Y HN -0.132 nan 8.280 nan 0.000 0.459 87 G N -0.804 108.230 108.800 0.390 0.000 2.340 87 G HA2 0.595 4.565 3.960 0.016 0.000 0.282 87 G HA3 0.595 4.565 3.960 0.016 0.000 0.282 87 G C -0.449 174.602 174.900 0.252 0.000 1.312 87 G CA 0.103 45.374 45.100 0.284 0.000 0.942 87 G HN 2.623 nan 8.290 nan 0.000 0.495 88 G N -1.268 107.473 108.800 -0.100 0.000 2.343 88 G HA2 0.513 4.482 3.960 0.016 0.000 0.465 88 G HA3 0.513 4.482 3.960 0.016 0.000 0.465 88 G C -3.167 171.599 174.900 -0.224 0.000 1.282 88 G CA 0.123 45.055 45.100 -0.280 0.000 0.996 88 G HN 1.112 nan 8.290 nan 0.000 0.521 89 P HA 0.534 nan 4.420 nan 0.000 0.271 89 P C -1.077 175.992 177.300 -0.385 0.000 1.218 89 P CA 0.082 63.018 63.100 -0.273 0.000 0.780 89 P CB 0.246 31.594 31.700 -0.587 0.000 0.901 90 Y N 0.196 120.424 120.300 -0.120 0.000 2.393 90 Y HA 0.442 5.001 4.550 0.015 0.000 0.341 90 Y C 0.116 175.953 175.900 -0.105 0.000 0.988 90 Y CA -0.496 57.541 58.100 -0.106 0.000 1.078 90 Y CB 1.589 39.983 38.460 -0.111 0.000 1.203 90 Y HN 0.386 nan 8.280 nan 0.000 0.453 91 C N 6.344 125.709 119.300 0.108 0.000 2.301 91 C HA 0.762 5.232 4.460 0.016 0.000 0.323 91 C C -0.716 174.328 174.990 0.091 0.000 1.265 91 C CA -0.716 58.366 59.018 0.106 0.000 1.503 91 C CB -1.584 26.258 27.740 0.170 0.000 2.195 91 C HN 0.768 nan 8.230 nan 0.000 0.477 92 I N 7.503 128.072 120.570 -0.003 0.000 2.439 92 I HA 0.458 4.637 4.170 0.016 0.000 0.283 92 I C -0.450 175.695 176.117 0.047 0.000 1.023 92 I CA -0.168 61.060 61.300 -0.119 0.000 1.100 92 I CB 1.215 38.978 38.000 -0.396 0.000 1.238 92 I HN 0.548 nan 8.210 nan 0.000 0.445 93 I N 6.165 126.832 120.570 0.162 0.000 2.474 93 I HA 0.366 4.546 4.170 0.016 0.000 0.294 93 I C -0.134 176.066 176.117 0.137 0.000 1.005 93 I CA -0.703 60.674 61.300 0.128 0.000 1.113 93 I CB 1.472 39.543 38.000 0.118 0.000 1.289 93 I HN 0.554 nan 8.210 nan 0.000 0.436 94 N N 3.196 121.954 118.700 0.096 0.000 2.714 94 N HA -0.118 4.631 4.740 0.016 0.000 0.253 94 N C -2.420 173.152 175.510 0.103 0.000 1.024 94 N CA 0.236 53.338 53.050 0.086 0.000 0.726 94 N CB -1.385 37.146 38.487 0.073 0.000 0.908 94 N HN 0.390 nan 8.380 nan 0.000 0.542 95 P HA 0.100 nan 4.420 nan 0.000 0.271 95 P C -0.083 177.265 177.300 0.079 0.000 1.216 95 P CA 0.385 63.547 63.100 0.103 0.000 0.776 95 P CB 0.994 32.726 31.700 0.053 0.000 0.881 96 K N 3.678 124.127 120.400 0.083 0.000 2.426 96 K HA 0.401 4.731 4.320 0.016 0.000 0.254 96 K C -0.385 176.246 176.600 0.052 0.000 0.936 96 K CA -0.876 55.445 56.287 0.058 0.000 0.801 96 K CB 1.121 33.651 32.500 0.049 0.000 1.139 96 K HN 0.409 nan 8.250 nan 0.000 0.424 97 I N 5.426 126.021 120.570 0.041 0.000 2.452 97 I HA -0.016 4.163 4.170 0.016 0.000 0.287 97 I C 1.315 177.452 176.117 0.033 0.000 1.079 97 I CA -0.207 61.114 61.300 0.036 0.000 1.387 97 I CB 1.039 39.059 38.000 0.032 0.000 1.404 97 I HN 0.496 nan 8.210 nan 0.000 0.522 98 V N 0.661 120.594 119.914 0.032 0.000 3.605 98 V HA 0.410 4.539 4.120 0.016 0.000 0.284 98 V C -0.041 176.072 176.094 0.032 0.000 1.386 98 V CA 0.277 62.593 62.300 0.027 0.000 1.053 98 V CB 0.292 32.128 31.823 0.021 0.000 0.857 98 V HN 0.761 nan 8.190 nan 0.000 0.436 99 D N -0.727 119.697 120.400 0.040 0.000 2.769 99 D HA 0.599 5.248 4.640 0.016 0.000 0.219 99 D C -1.632 174.703 176.300 0.057 0.000 1.245 99 D CA -0.142 53.889 54.000 0.052 0.000 0.801 99 D CB 2.655 43.499 40.800 0.073 0.000 1.598 99 D HN 0.299 nan 8.370 nan 0.000 0.485 100 I N 1.646 122.244 120.570 0.047 0.000 2.722 100 I HA 0.425 4.604 4.170 0.016 0.000 0.292 100 I C -0.661 175.469 176.117 0.022 0.000 1.267 100 I CA -0.379 60.943 61.300 0.037 0.000 1.036 100 I CB 1.787 39.802 38.000 0.025 0.000 1.281 100 I HN 0.452 nan 8.210 nan 0.000 0.423 101 S N 5.845 121.552 115.700 0.011 0.000 2.576 101 S HA 0.227 4.707 4.470 0.016 0.000 0.276 101 S C 0.541 175.132 174.600 -0.016 0.000 1.339 101 S CA -0.459 57.734 58.200 -0.011 0.000 1.039 101 S CB 1.608 64.788 63.200 -0.033 0.000 0.902 101 S HN 0.695 nan 8.310 nan 0.000 0.516 102 Q N 0.871 120.660 119.800 -0.019 0.000 2.245 102 Q HA 0.112 4.462 4.340 0.016 0.000 0.201 102 Q C -0.117 175.867 176.000 -0.027 0.000 0.955 102 Q CA 0.932 56.724 55.803 -0.019 0.000 0.870 102 Q CB -0.471 28.257 28.738 -0.015 0.000 0.945 102 Q HN 0.800 nan 8.270 nan 0.000 0.461 103 E N 1.609 121.788 120.200 -0.035 0.000 2.376 103 E HA 0.066 4.426 4.350 0.016 0.000 0.266 103 E C -0.281 176.291 176.600 -0.046 0.000 1.009 103 E CA 0.359 56.734 56.400 -0.041 0.000 0.902 103 E CB 0.564 30.233 29.700 -0.051 0.000 0.972 103 E HN -0.102 nan 8.360 nan 0.000 0.439 104 K N 1.520 121.893 120.400 -0.046 0.000 2.267 104 K HA 0.662 4.992 4.320 0.016 0.000 0.246 104 K C -1.034 175.530 176.600 -0.059 0.000 0.954 104 K CA -1.029 55.226 56.287 -0.052 0.000 0.824 104 K CB 2.500 34.972 32.500 -0.046 0.000 1.167 104 K HN 0.301 nan 8.250 nan 0.000 0.431 105 V N 1.012 120.883 119.914 -0.072 0.000 2.789 105 V HA 0.338 4.467 4.120 0.016 0.000 0.311 105 V C -1.123 174.931 176.094 -0.066 0.000 1.073 105 V CA -0.914 61.338 62.300 -0.080 0.000 0.921 105 V CB 2.039 33.789 31.823 -0.122 0.000 1.009 105 V HN 0.717 nan 8.190 nan 0.000 0.426 106 K N 6.064 126.444 120.400 -0.033 0.000 2.248 106 K HA 0.663 4.993 4.320 0.016 0.000 0.281 106 K C -1.487 175.152 176.600 0.065 0.000 1.054 106 K CA -0.420 55.887 56.287 0.033 0.000 0.903 106 K CB 0.770 33.299 32.500 0.048 0.000 1.077 106 K HN 0.694 nan 8.250 nan 0.000 0.474 107 L N 3.024 124.291 121.223 0.073 0.000 2.376 107 L HA 0.442 4.791 4.340 0.016 0.000 0.258 107 L C -0.585 176.321 176.870 0.060 0.000 1.013 107 L CA -1.150 53.715 54.840 0.042 0.000 0.822 107 L CB 2.164 44.069 42.059 -0.256 0.000 1.388 107 L HN 0.520 nan 8.230 nan 0.000 0.413 108 K N 1.697 122.070 120.400 -0.045 0.000 2.297 108 K HA 0.299 4.629 4.320 0.016 0.000 0.286 108 K C -0.831 175.748 176.600 -0.035 0.000 1.053 108 K CA -0.180 55.905 56.287 -0.338 0.000 0.940 108 K CB 0.747 32.935 32.500 -0.518 0.000 1.019 108 K HN 0.480 nan 8.250 nan 0.000 0.475 109 E N 1.646 121.771 120.200 -0.126 0.000 2.244 109 E HA 0.455 4.815 4.350 0.016 0.000 0.266 109 E C -0.427 175.957 176.600 -0.360 0.000 0.914 109 E CA -1.113 55.143 56.400 -0.240 0.000 0.794 109 E CB 2.039 31.468 29.700 -0.452 0.000 1.210 109 E HN 0.748 nan 8.360 nan 0.000 0.414 110 G N -0.057 108.533 108.800 -0.349 0.000 2.818 110 G HA2 0.610 4.580 3.960 0.016 0.000 0.286 110 G HA3 0.610 4.580 3.960 0.016 0.000 0.286 110 G C -1.502 173.167 174.900 -0.384 0.000 1.364 110 G CA -0.472 44.318 45.100 -0.517 0.000 0.938 110 G HN 0.594 nan 8.290 nan 0.000 0.490 111 C N -0.028 119.176 119.300 -0.159 0.000 3.181 111 C HA 0.410 4.879 4.460 0.016 0.000 0.362 111 C C 1.223 176.262 174.990 0.080 0.000 1.125 111 C CA -0.614 58.464 59.018 0.100 0.000 1.265 111 C CB 0.280 28.310 27.740 0.484 0.000 1.632 111 C HN 0.750 nan 8.230 nan 0.000 0.525 112 L N 2.858 124.128 121.223 0.078 0.000 2.362 112 L HA 0.007 4.357 4.340 0.016 0.000 0.219 112 L C 2.102 178.999 176.870 0.044 0.000 1.134 112 L CA 1.266 56.128 54.840 0.037 0.000 0.807 112 L CB -0.090 41.978 42.059 0.014 0.000 0.927 112 L HN 0.802 nan 8.230 nan 0.000 0.447 113 S N -1.166 114.590 115.700 0.093 0.000 2.575 113 S HA 0.101 4.581 4.470 0.016 0.000 0.215 113 S C 0.663 175.314 174.600 0.085 0.000 0.966 113 S CA 0.085 58.331 58.200 0.076 0.000 0.911 113 S CB 0.442 63.696 63.200 0.091 0.000 0.780 113 S HN 0.104 nan 8.310 nan 0.000 0.514 114 V N 3.442 123.425 119.914 0.117 0.000 2.502 114 V HA 0.258 4.388 4.120 0.016 0.000 0.261 114 V C -2.716 173.411 176.094 0.054 0.000 0.996 114 V CA -1.840 60.514 62.300 0.089 0.000 1.095 114 V CB 0.536 32.459 31.823 0.166 0.000 1.325 114 V HN 0.113 nan 8.190 nan 0.000 0.574 115 P HA 0.237 nan 4.420 nan 0.000 0.268 115 P C 1.009 178.315 177.300 0.010 0.000 1.204 115 P CA 1.385 64.480 63.100 -0.008 0.000 0.768 115 P CB 1.332 33.035 31.700 0.005 0.000 0.842 116 G N 1.485 110.285 108.800 0.001 0.000 2.176 116 G HA2 -0.267 3.703 3.960 0.016 0.000 0.253 116 G HA3 -0.267 3.703 3.960 0.016 0.000 0.253 116 G C -0.494 174.512 174.900 0.178 0.000 0.979 116 G CA 0.033 45.204 45.100 0.118 0.000 0.641 116 G HN 0.625 nan 8.290 nan 0.000 0.530 117 Y N -0.277 119.933 120.300 -0.149 0.000 2.391 117 Y HA 0.707 5.266 4.550 0.015 0.000 0.341 117 Y C -1.020 174.731 175.900 -0.247 0.000 0.965 117 Y CA -1.756 56.334 58.100 -0.016 0.000 1.067 117 Y CB 1.193 39.690 38.460 0.061 0.000 1.199 117 Y HN 0.038 nan 8.280 nan 0.000 0.450 118 F N 4.154 123.863 119.950 -0.402 0.000 2.569 118 F HA 0.495 5.032 4.527 0.016 0.000 0.312 118 F C -0.530 175.042 175.800 -0.380 0.000 1.109 118 F CA -0.705 57.148 58.000 -0.246 0.000 0.919 118 F CB 1.995 40.866 39.000 -0.215 0.000 1.211 118 F HN 0.428 nan 8.300 nan 0.000 0.446 119 D N 0.369 120.811 120.400 0.071 0.000 2.615 119 D HA 0.280 4.929 4.640 0.016 0.000 0.267 119 D C -1.629 174.698 176.300 0.045 0.000 1.236 119 D CA -0.591 53.471 54.000 0.104 0.000 0.839 119 D CB 1.810 42.816 40.800 0.343 0.000 1.380 119 D HN 0.287 nan 8.370 nan 0.000 0.433 120 Y N 0.675 121.089 120.300 0.190 0.000 2.336 120 Y HA 0.416 4.976 4.550 0.017 0.000 0.335 120 Y C 0.328 176.327 175.900 0.165 0.000 1.046 120 Y CA -0.229 57.956 58.100 0.142 0.000 1.198 120 Y CB 0.851 39.368 38.460 0.094 0.000 1.182 120 Y HN 0.091 nan 8.280 nan 0.000 0.502 121 I N 4.118 124.830 120.570 0.236 0.000 2.545 121 I HA 0.261 4.441 4.170 0.016 0.000 0.292 121 I C -0.733 175.420 176.117 0.060 0.000 1.040 121 I CA -0.977 60.423 61.300 0.166 0.000 1.068 121 I CB 1.733 39.838 38.000 0.175 0.000 1.251 121 I HN 0.218 nan 8.210 nan 0.000 0.424 122 V N 7.536 127.454 119.914 0.008 0.000 2.432 122 V HA 0.504 4.634 4.120 0.016 0.000 0.275 122 V C 0.274 176.297 176.094 -0.117 0.000 1.043 122 V CA -0.402 61.874 62.300 -0.039 0.000 0.925 122 V CB 0.992 32.801 31.823 -0.022 0.000 0.985 122 V HN 0.735 nan 8.190 nan 0.000 0.466 123 R N 4.089 124.525 120.500 -0.106 0.000 2.817 123 R HA 0.496 4.846 4.340 0.016 0.000 0.268 123 R C -3.002 173.249 176.300 -0.083 0.000 1.027 123 R CA -2.232 53.798 56.100 -0.118 0.000 0.928 123 R CB 1.344 31.573 30.300 -0.119 0.000 1.228 123 R HN 0.304 nan 8.270 nan 0.000 0.469 124 P HA -0.130 nan 4.420 nan 0.000 0.264 124 P C -0.129 177.137 177.300 -0.057 0.000 1.179 124 P CA 0.402 63.472 63.100 -0.050 0.000 0.763 124 P CB 0.606 32.288 31.700 -0.030 0.000 0.806 125 Q N 3.043 122.807 119.800 -0.061 0.000 2.123 125 Q HA -0.090 4.260 4.340 0.016 0.000 0.199 125 Q C 0.079 176.048 176.000 -0.050 0.000 0.966 125 Q CA 1.282 57.040 55.803 -0.075 0.000 0.845 125 Q CB 0.286 28.975 28.738 -0.082 0.000 0.907 125 Q HN 0.435 nan 8.270 nan 0.000 0.439 126 R N -0.137 120.347 120.500 -0.026 0.000 2.807 126 R HA 0.664 5.014 4.340 0.016 0.000 0.276 126 R C -1.079 175.265 176.300 0.073 0.000 0.979 126 R CA -0.595 55.522 56.100 0.029 0.000 0.928 126 R CB 2.170 32.453 30.300 -0.027 0.000 1.191 126 R HN 0.112 nan 8.270 nan 0.000 0.471 127 I N 0.491 121.141 120.570 0.133 0.000 2.775 127 I HA 0.547 4.727 4.170 0.016 0.000 0.295 127 I C -1.541 174.636 176.117 0.100 0.000 1.287 127 I CA -0.615 60.742 61.300 0.096 0.000 1.029 127 I CB 2.189 40.214 38.000 0.043 0.000 1.282 127 I HN 0.848 nan 8.210 nan 0.000 0.426 128 A N 6.715 129.576 122.820 0.069 0.000 2.342 128 A HA 0.851 5.181 4.320 0.016 0.000 0.323 128 A C -1.571 176.023 177.584 0.016 0.000 1.125 128 A CA -0.453 51.586 52.037 0.004 0.000 0.785 128 A CB 1.644 20.639 19.000 -0.009 0.000 1.221 128 A HN 0.429 nan 8.150 nan 0.000 0.463 129 V N 2.927 122.854 119.914 0.021 0.000 2.686 129 V HA 0.326 4.455 4.120 0.016 0.000 0.306 129 V C -0.383 175.801 176.094 0.149 0.000 1.065 129 V CA -0.529 61.810 62.300 0.066 0.000 0.894 129 V CB 1.770 33.615 31.823 0.037 0.000 1.004 129 V HN 1.028 nan 8.190 nan 0.000 0.424 130 Q N 3.367 123.242 119.800 0.125 0.000 2.230 130 Q HA 0.722 5.071 4.340 0.016 0.000 0.248 130 Q C -1.350 174.776 176.000 0.208 0.000 0.915 130 Q CA -0.499 55.366 55.803 0.104 0.000 0.900 130 Q CB 2.175 30.925 28.738 0.021 0.000 1.229 130 Q HN 0.801 nan 8.270 nan 0.000 0.439 131 Y N -1.625 118.677 120.300 0.003 0.000 2.713 131 Y HA 0.535 5.094 4.550 0.015 0.000 0.335 131 Y C -1.910 174.003 175.900 0.021 0.000 1.222 131 Y CA -1.376 56.733 58.100 0.014 0.000 1.061 131 Y CB 0.789 39.260 38.460 0.019 0.000 1.314 131 Y HN 0.399 nan 8.280 nan 0.000 0.453 132 L N 3.200 124.519 121.223 0.161 0.000 2.312 132 L HA 0.376 4.725 4.340 0.016 0.000 0.281 132 L C -0.343 176.681 176.870 0.256 0.000 1.070 132 L CA -0.649 54.241 54.840 0.083 0.000 0.805 132 L CB 0.994 43.094 42.059 0.069 0.000 1.174 132 L HN 0.844 nan 8.230 nan 0.000 0.434 133 D N 0.814 121.310 120.400 0.159 0.000 2.506 133 D HA -0.043 4.606 4.640 0.016 0.000 0.272 133 D C 0.855 177.280 176.300 0.209 0.000 1.214 133 D CA -0.311 53.856 54.000 0.278 0.000 1.067 133 D CB 0.379 41.314 40.800 0.226 0.000 1.117 133 D HN 0.457 nan 8.370 nan 0.000 0.578 134 Y N 0.045 120.394 120.300 0.082 0.000 2.207 134 Y HA -0.165 4.390 4.550 0.009 0.000 0.287 134 Y C 1.411 177.325 175.900 0.024 0.000 1.156 134 Y CA 1.822 59.945 58.100 0.038 0.000 1.182 134 Y CB -0.163 38.300 38.460 0.006 0.000 0.979 134 Y HN 0.272 nan 8.280 nan 0.000 0.521 135 N N -0.087 118.704 118.700 0.152 0.000 2.461 135 N HA 0.055 4.804 4.740 0.016 0.000 0.188 135 N C 1.403 176.915 175.510 0.003 0.000 1.134 135 N CA 1.100 54.183 53.050 0.056 0.000 0.878 135 N CB -0.091 38.442 38.487 0.077 0.000 0.972 135 N HN 0.512 nan 8.380 nan 0.000 0.456 136 G N 0.455 109.258 108.800 0.006 0.000 2.143 136 G HA2 -0.253 3.717 3.960 0.016 0.000 0.249 136 G HA3 -0.253 3.717 3.960 0.016 0.000 0.249 136 G C -0.146 174.748 174.900 -0.010 0.000 0.981 136 G CA -0.287 44.810 45.100 -0.006 0.000 0.665 136 G HN 0.281 nan 8.290 nan 0.000 0.528 137 N N 0.886 119.579 118.700 -0.010 0.000 2.487 137 N HA 0.363 5.113 4.740 0.016 0.000 0.292 137 N C -0.013 175.444 175.510 -0.089 0.000 1.108 137 N CA -0.392 52.635 53.050 -0.039 0.000 0.956 137 N CB 0.883 39.350 38.487 -0.032 0.000 1.176 137 N HN 0.243 nan 8.380 nan 0.000 0.484 138 E N 1.019 121.156 120.200 -0.105 0.000 2.324 138 E HA 0.174 4.533 4.350 0.016 0.000 0.271 138 E C -0.405 176.046 176.600 -0.250 0.000 1.028 138 E CA 0.138 56.441 56.400 -0.163 0.000 0.890 138 E CB 0.580 30.218 29.700 -0.104 0.000 1.004 138 E HN 0.462 nan 8.360 nan 0.000 0.431 139 C N 2.896 121.911 119.300 -0.476 0.000 3.154 139 C HA 0.619 5.088 4.460 0.016 0.000 0.312 139 C C -0.412 174.260 174.990 -0.531 0.000 1.349 139 C CA -0.861 57.817 59.018 -0.566 0.000 1.518 139 C CB 1.348 28.596 27.740 -0.819 0.000 1.934 139 C HN 0.679 nan 8.230 nan 0.000 0.462 140 I N 1.679 122.102 120.570 -0.244 0.000 2.533 140 I HA 0.677 4.857 4.170 0.016 0.000 0.290 140 I C -1.068 175.108 176.117 0.098 0.000 1.056 140 I CA -1.231 60.042 61.300 -0.044 0.000 1.057 140 I CB 1.210 39.173 38.000 -0.062 0.000 1.240 140 I HN 0.730 nan 8.210 nan 0.000 0.423 141 I N 7.232 127.910 120.570 0.180 0.000 2.406 141 I HA 0.452 4.632 4.170 0.016 0.000 0.290 141 I C -0.947 175.094 176.117 -0.126 0.000 0.999 141 I CA -0.616 60.707 61.300 0.038 0.000 1.124 141 I CB 0.765 38.731 38.000 -0.056 0.000 1.289 141 I HN 0.542 nan 8.210 nan 0.000 0.441 142 K N 7.050 127.284 120.400 -0.275 0.000 2.265 142 K HA 0.714 5.044 4.320 0.016 0.000 0.267 142 K C -0.955 175.454 176.600 -0.318 0.000 0.994 142 K CA -0.526 55.414 56.287 -0.578 0.000 0.860 142 K CB 1.848 33.558 32.500 -1.317 0.000 1.099 142 K HN 0.613 nan 8.250 nan 0.000 0.448 143 A N 3.497 126.310 122.820 -0.012 0.000 2.371 143 A HA 0.465 4.795 4.320 0.016 0.000 0.311 143 A C -0.896 176.827 177.584 0.231 0.000 1.068 143 A CA -0.682 51.411 52.037 0.092 0.000 0.744 143 A CB 1.195 20.186 19.000 -0.014 0.000 1.239 143 A HN 0.718 nan 8.150 nan 0.000 0.435 144 Q N 0.320 120.226 119.800 0.176 0.000 2.633 144 Q HA 0.674 5.024 4.340 0.016 0.000 0.292 144 Q C 0.793 176.823 176.000 0.049 0.000 1.089 144 Q CA -0.458 55.399 55.803 0.089 0.000 0.811 144 Q CB 1.814 30.587 28.738 0.057 0.000 1.472 144 Q HN 1.763 nan 8.270 nan 0.000 0.464 145 G N 0.395 109.179 108.800 -0.025 0.000 2.634 145 G HA2 -0.340 3.630 3.960 0.016 0.000 0.309 145 G HA3 -0.340 3.630 3.960 0.016 0.000 0.309 145 G C 0.126 174.963 174.900 -0.104 0.000 1.265 145 G CA 0.773 45.814 45.100 -0.099 0.000 0.998 145 G HN 0.830 nan 8.290 nan 0.000 0.551 146 W N -0.388 120.943 121.300 0.052 0.000 2.467 146 W HA 0.259 4.928 4.660 0.016 0.000 0.275 146 W C 2.586 179.129 176.519 0.039 0.000 1.239 146 W CA 0.667 58.036 57.345 0.040 0.000 1.266 146 W CB -0.316 29.171 29.460 0.046 0.000 1.112 146 W HN 0.410 nan 8.180 nan 0.000 0.576 147 L N 0.901 122.278 121.223 0.257 0.000 2.056 147 L HA -0.061 4.289 4.340 0.016 0.000 0.207 147 L C 2.404 179.313 176.870 0.065 0.000 1.078 147 L CA 2.369 57.296 54.840 0.144 0.000 0.749 147 L CB -1.237 40.883 42.059 0.102 0.000 0.901 147 L HN -0.043 nan 8.230 nan 0.000 0.433 148 A N -0.625 122.227 122.820 0.054 0.000 1.933 148 A HA -0.229 4.101 4.320 0.016 0.000 0.218 148 A C 2.398 179.999 177.584 0.029 0.000 1.175 148 A CA 1.641 53.693 52.037 0.025 0.000 0.628 148 A CB -0.552 18.461 19.000 0.022 0.000 0.814 148 A HN 0.440 nan 8.150 nan 0.000 0.444 149 R N 0.166 120.687 120.500 0.035 0.000 2.070 149 R HA -0.126 4.224 4.340 0.016 0.000 0.233 149 R C 2.008 178.380 176.300 0.120 0.000 1.137 149 R CA 2.479 58.609 56.100 0.049 0.000 0.945 149 R CB -1.613 28.699 30.300 0.019 0.000 0.845 149 R HN 0.497 nan 8.270 nan 0.000 0.430 150 C N 0.224 119.616 119.300 0.153 0.000 2.429 150 C HA -0.004 4.465 4.460 0.016 0.000 0.277 150 C C 2.558 177.623 174.990 0.125 0.000 1.262 150 C CA 0.553 59.650 59.018 0.132 0.000 1.733 150 C CB -1.220 26.593 27.740 0.121 0.000 2.010 150 C HN 0.575 nan 8.230 nan 0.000 0.483 151 L N 1.044 122.307 121.223 0.066 0.000 2.012 151 L HA -0.200 4.150 4.340 0.016 0.000 0.210 151 L C 2.507 179.413 176.870 0.060 0.000 1.073 151 L CA 1.902 56.757 54.840 0.025 0.000 0.748 151 L CB -0.915 41.113 42.059 -0.051 0.000 0.891 151 L HN 0.402 nan 8.230 nan 0.000 0.431 152 Q N -1.815 118.026 119.800 0.067 0.000 2.079 152 Q HA -0.252 4.098 4.340 0.016 0.000 0.200 152 Q C 2.131 178.191 176.000 0.100 0.000 0.974 152 Q CA 1.596 57.437 55.803 0.063 0.000 0.840 152 Q CB -0.334 28.425 28.738 0.036 0.000 0.898 152 Q HN 0.720 nan 8.270 nan 0.000 0.430 153 H N 0.777 119.871 119.070 0.041 0.000 2.319 153 H HA -0.153 4.412 4.556 0.015 0.000 0.297 153 H C 1.809 177.166 175.328 0.048 0.000 1.097 153 H CA 1.749 57.825 56.048 0.046 0.000 1.285 153 H CB 0.354 30.148 29.762 0.054 0.000 1.368 153 H HN 0.116 nan 8.280 nan 0.000 0.495 154 E N 0.436 120.803 120.200 0.278 0.000 2.072 154 E HA -0.111 4.249 4.350 0.016 0.000 0.190 154 E C 2.580 179.274 176.600 0.156 0.000 0.982 154 E CA 0.980 57.548 56.400 0.280 0.000 0.803 154 E CB -0.153 29.688 29.700 0.235 0.000 0.755 154 E HN 0.628 nan 8.360 nan 0.000 0.453 155 I N 1.621 122.247 120.570 0.093 0.000 2.208 155 I HA -0.280 3.900 4.170 0.016 0.000 0.245 155 I C 1.892 178.040 176.117 0.051 0.000 1.097 155 I CA 1.148 62.489 61.300 0.067 0.000 1.363 155 I CB -0.299 37.730 38.000 0.048 0.000 1.051 155 I HN -0.032 nan 8.210 nan 0.000 0.413 156 D N 0.133 120.536 120.400 0.006 0.000 2.149 156 D HA -0.225 4.424 4.640 0.016 0.000 0.194 156 D C 2.119 178.389 176.300 -0.051 0.000 1.001 156 D CA 1.358 55.334 54.000 -0.039 0.000 0.849 156 D CB -0.358 40.383 40.800 -0.099 0.000 0.939 156 D HN 0.387 nan 8.370 nan 0.000 0.449 157 H N -0.437 118.630 119.070 -0.006 0.000 2.353 157 H HA -0.073 4.495 4.556 0.019 0.000 0.300 157 H C 2.131 177.478 175.328 0.032 0.000 1.090 157 H CA 0.686 56.738 56.048 0.006 0.000 1.327 157 H CB -0.274 29.500 29.762 0.019 0.000 1.383 157 H HN 0.133 nan 8.280 nan 0.000 0.508 158 L N 1.098 122.419 121.223 0.162 0.000 2.187 158 L HA -0.146 4.204 4.340 0.016 0.000 0.213 158 L C 1.566 178.495 176.870 0.098 0.000 1.100 158 L CA 1.247 56.158 54.840 0.118 0.000 0.765 158 L CB -0.524 41.592 42.059 0.094 0.000 0.904 158 L HN 0.236 nan 8.230 nan 0.000 0.437 159 N N -0.180 118.565 118.700 0.075 0.000 2.322 159 N HA 0.135 4.885 4.740 0.016 0.000 0.194 159 N C 1.178 176.716 175.510 0.046 0.000 1.126 159 N CA 0.855 53.937 53.050 0.054 0.000 0.845 159 N CB 0.419 38.931 38.487 0.041 0.000 0.976 159 N HN 0.327 nan 8.380 nan 0.000 0.475 160 G N 0.462 109.304 108.800 0.069 0.000 2.171 160 G HA2 -0.229 3.741 3.960 0.016 0.000 0.238 160 G HA3 -0.229 3.741 3.960 0.016 0.000 0.238 160 G C -0.280 174.628 174.900 0.013 0.000 1.039 160 G CA 0.200 45.338 45.100 0.063 0.000 0.759 160 G HN 0.273 nan 8.290 nan 0.000 0.501 161 T N 0.095 114.637 114.554 -0.021 0.000 2.841 161 T HA 0.648 5.007 4.350 0.016 0.000 0.285 161 T C 0.375 174.959 174.700 -0.193 0.000 0.991 161 T CA 0.045 62.081 62.100 -0.107 0.000 0.966 161 T CB 2.400 71.200 68.868 -0.113 0.000 0.962 161 T HN 1.364 nan 8.240 nan 0.000 0.438 162 V N 1.740 121.549 119.914 -0.174 0.000 2.834 162 V HA 0.610 4.740 4.120 0.016 0.000 0.313 162 V C 1.159 177.165 176.094 -0.146 0.000 1.060 162 V CA -0.908 61.290 62.300 -0.169 0.000 0.989 162 V CB 0.570 32.373 31.823 -0.033 0.000 1.041 162 V HN 0.862 nan 8.190 nan 0.000 0.459 163 F N 1.200 121.086 119.950 -0.107 0.000 2.451 163 F HA 0.065 4.601 4.527 0.015 0.000 0.299 163 F C 1.329 177.188 175.800 0.098 0.000 1.101 163 F CA 1.085 59.139 58.000 0.090 0.000 1.436 163 F CB -0.682 38.453 39.000 0.225 0.000 1.074 163 F HN 0.367 nan 8.300 nan 0.000 0.553 164 L N 0.877 121.731 121.223 -0.615 0.000 2.191 164 L HA -0.185 4.164 4.340 0.016 0.000 0.212 164 L C 2.619 179.332 176.870 -0.261 0.000 1.103 164 L CA 1.627 56.188 54.840 -0.465 0.000 0.769 164 L CB -0.840 40.956 42.059 -0.437 0.000 0.908 164 L HN 0.205 nan 8.230 nan 0.000 0.438 165 K N 0.384 120.579 120.400 -0.342 0.000 2.160 165 K HA -0.231 4.099 4.320 0.016 0.000 0.206 165 K C 1.736 178.117 176.600 -0.366 0.000 1.047 165 K CA 1.746 57.788 56.287 -0.408 0.000 0.930 165 K CB -0.224 31.921 32.500 -0.592 0.000 0.720 165 K HN 0.253 nan 8.250 nan 0.000 0.450 166 Y N 0.267 120.581 120.300 0.024 0.000 2.544 166 Y HA 0.196 4.756 4.550 0.015 0.000 0.286 166 Y C 0.477 176.423 175.900 0.075 0.000 1.141 166 Y CA -0.068 58.068 58.100 0.061 0.000 1.299 166 Y CB -0.015 38.505 38.460 0.100 0.000 1.030 166 Y HN -0.082 nan 8.280 nan 0.000 0.543 167 L N -0.113 121.206 121.223 0.159 0.000 2.439 167 L HA 0.270 4.619 4.340 0.016 0.000 0.259 167 L C 0.898 177.825 176.870 0.096 0.000 1.129 167 L CA -0.973 53.957 54.840 0.149 0.000 0.803 167 L CB 0.625 42.772 42.059 0.148 0.000 1.161 167 L HN 0.009 nan 8.230 nan 0.000 0.462 168 S N 0.036 115.807 115.700 0.118 0.000 2.566 168 S HA -0.036 4.444 4.470 0.016 0.000 0.280 168 S C 0.916 175.577 174.600 0.101 0.000 1.343 168 S CA -0.273 57.992 58.200 0.109 0.000 1.036 168 S CB 0.658 63.938 63.200 0.134 0.000 0.866 168 S HN 0.737 nan 8.310 nan 0.000 0.526 169 K N 0.824 121.278 120.400 0.090 0.000 2.211 169 K HA -0.165 4.164 4.320 0.016 0.000 0.204 169 K C 1.643 178.304 176.600 0.102 0.000 1.047 169 K CA 1.508 57.835 56.287 0.068 0.000 0.935 169 K CB -0.348 32.190 32.500 0.062 0.000 0.728 169 K HN 0.704 nan 8.250 nan 0.000 0.452 170 F N 1.510 121.468 119.950 0.014 0.000 2.113 170 F HA -0.089 4.448 4.527 0.017 0.000 0.297 170 F C 1.796 177.623 175.800 0.045 0.000 1.103 170 F CA 1.512 59.528 58.000 0.026 0.000 1.248 170 F CB 0.084 39.095 39.000 0.018 0.000 0.999 170 F HN -0.085 nan 8.300 nan 0.000 0.475 171 K N -0.137 120.360 120.400 0.162 0.000 2.103 171 K HA -0.159 4.171 4.320 0.016 0.000 0.204 171 K C 2.268 178.843 176.600 -0.041 0.000 1.052 171 K CA 1.163 57.507 56.287 0.096 0.000 0.945 171 K CB -0.265 32.364 32.500 0.215 0.000 0.722 171 K HN 0.237 nan 8.250 nan 0.000 0.443 172 R N 1.550 122.012 120.500 -0.063 0.000 2.080 172 R HA -0.171 4.178 4.340 0.016 0.000 0.236 172 R C 1.435 177.618 176.300 -0.194 0.000 1.137 172 R CA 2.163 58.165 56.100 -0.163 0.000 0.943 172 R CB -0.110 30.119 30.300 -0.119 0.000 0.846 172 R HN 0.052 nan 8.270 nan 0.000 0.431 173 D N -0.093 120.221 120.400 -0.142 0.000 2.117 173 D HA -0.179 4.470 4.640 0.016 0.000 0.197 173 D C 1.596 177.788 176.300 -0.179 0.000 0.987 173 D CA 1.170 55.079 54.000 -0.153 0.000 0.829 173 D CB -0.390 40.333 40.800 -0.127 0.000 0.961 173 D HN 0.264 nan 8.370 nan 0.000 0.460 174 F N 1.619 121.361 119.950 -0.346 0.000 2.126 174 F HA -0.195 4.342 4.527 0.017 0.000 0.299 174 F C 2.159 177.763 175.800 -0.327 0.000 1.096 174 F CA 1.642 59.450 58.000 -0.319 0.000 1.255 174 F CB -0.095 38.709 39.000 -0.327 0.000 0.997 174 F HN -0.057 nan 8.300 nan 0.000 0.479 175 A N 0.921 123.508 122.820 -0.388 0.000 1.877 175 A HA -0.166 4.164 4.320 0.016 0.000 0.216 175 A C 2.275 179.593 177.584 -0.443 0.000 1.186 175 A CA 2.048 53.662 52.037 -0.706 0.000 0.620 175 A CB -1.255 17.083 19.000 -1.104 0.000 0.822 175 A HN 0.508 nan 8.150 nan 0.000 0.443 176 I N -0.742 119.628 120.570 -0.334 0.000 2.226 176 I HA -0.228 3.952 4.170 0.016 0.000 0.245 176 I C 2.521 178.505 176.117 -0.221 0.000 1.100 176 I CA 1.811 62.971 61.300 -0.232 0.000 1.374 176 I CB -0.213 37.679 38.000 -0.181 0.000 1.057 176 I HN 0.401 nan 8.210 nan 0.000 0.413 177 E N 1.343 121.384 120.200 -0.265 0.000 2.208 177 E HA -0.225 4.135 4.350 0.016 0.000 0.193 177 E C 2.031 178.453 176.600 -0.296 0.000 0.988 177 E CA 1.176 57.426 56.400 -0.249 0.000 0.828 177 E CB -0.057 29.497 29.700 -0.243 0.000 0.763 177 E HN 0.303 nan 8.360 nan 0.000 0.478 178 K N -0.495 119.655 120.400 -0.415 0.000 2.103 178 K HA -0.038 4.291 4.320 0.016 0.000 0.204 178 K C 1.781 178.267 176.600 -0.190 0.000 1.052 178 K CA 1.141 57.212 56.287 -0.361 0.000 0.945 178 K CB 0.072 32.286 32.500 -0.476 0.000 0.722 178 K HN 0.044 nan 8.250 nan 0.000 0.443 179 V N 1.714 121.527 119.914 -0.168 0.000 2.407 179 V HA -0.219 3.910 4.120 0.016 0.000 0.248 179 V C 2.032 178.074 176.094 -0.087 0.000 1.055 179 V CA 1.853 64.093 62.300 -0.100 0.000 1.049 179 V CB -0.348 31.420 31.823 -0.092 0.000 0.662 179 V HN 0.329 nan 8.190 nan 0.000 0.455 180 K N 0.481 120.818 120.400 -0.105 0.000 2.076 180 K HA -0.054 4.275 4.320 0.016 0.000 0.204 180 K C 2.548 179.102 176.600 -0.076 0.000 1.051 180 K CA 1.483 57.720 56.287 -0.083 0.000 0.949 180 K CB -0.354 32.094 32.500 -0.087 0.000 0.726 180 K HN 0.464 nan 8.250 nan 0.000 0.443 181 K N 1.619 121.962 120.400 -0.095 0.000 2.147 181 K HA -0.169 4.160 4.320 0.016 0.000 0.205 181 K C 2.259 178.825 176.600 -0.057 0.000 1.049 181 K CA 2.137 58.377 56.287 -0.078 0.000 0.936 181 K CB -1.264 31.176 32.500 -0.099 0.000 0.722 181 K HN 0.327 nan 8.250 nan 0.000 0.446 182 K N 1.442 121.808 120.400 -0.057 0.000 2.026 182 K HA -0.138 4.191 4.320 0.016 0.000 0.208 182 K C 2.219 178.802 176.600 -0.028 0.000 1.048 182 K CA 1.765 58.031 56.287 -0.034 0.000 0.929 182 K CB -0.614 31.870 32.500 -0.026 0.000 0.713 182 K HN 0.798 nan 8.250 nan 0.000 0.439 183 E N -0.506 119.674 120.200 -0.034 0.000 2.106 183 E HA -0.120 4.240 4.350 0.016 0.000 0.192 183 E C 2.847 179.431 176.600 -0.026 0.000 0.984 183 E CA 1.351 57.735 56.400 -0.028 0.000 0.806 183 E CB -0.166 29.515 29.700 -0.031 0.000 0.750 183 E HN 0.578 nan 8.360 nan 0.000 0.458 184 R N 0.646 121.127 120.500 -0.031 0.000 2.090 184 R HA -0.038 4.312 4.340 0.016 0.000 0.228 184 R C 2.395 178.682 176.300 -0.022 0.000 1.110 184 R CA 1.976 58.059 56.100 -0.027 0.000 0.973 184 R CB -2.053 28.227 30.300 -0.032 0.000 0.869 184 R HN 0.383 nan 8.270 nan 0.000 0.440 185 T N -0.196 114.345 114.554 -0.023 0.000 2.821 185 T HA 0.019 4.379 4.350 0.016 0.000 0.267 185 T C 2.189 176.881 174.700 -0.012 0.000 1.046 185 T CA 2.126 64.216 62.100 -0.016 0.000 1.139 185 T CB -0.919 67.940 68.868 -0.015 0.000 0.871 185 T HN 0.625 nan 8.240 nan 0.000 0.454 186 D N 0.109 120.501 120.400 -0.013 0.000 2.263 186 D HA 0.319 4.968 4.640 0.016 0.000 0.208 186 D C 2.044 178.337 176.300 -0.010 0.000 0.971 186 D CA 1.717 55.710 54.000 -0.011 0.000 0.867 186 D CB -0.798 39.995 40.800 -0.012 0.000 0.929 186 D HN 0.718 nan 8.370 nan 0.000 0.492 187 L N -0.952 120.263 121.223 -0.012 0.000 2.667 187 L HA 0.687 5.036 4.340 0.016 0.000 0.232 187 L C 1.982 178.846 176.870 -0.010 0.000 1.138 187 L CA 0.636 55.469 54.840 -0.011 0.000 0.921 187 L CB -1.561 40.490 42.059 -0.013 0.000 1.180 187 L HN 0.748 nan 8.230 nan 0.000 0.487 188 I N 0.000 120.565 120.570 -0.009 0.000 2.984 188 I HA 0.000 4.180 4.170 0.016 0.000 0.288 188 I CA 0.000 61.295 61.300 -0.007 0.000 1.566 188 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494