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 1p2x_1_A DATA FIRST_RESID 32 DATA SEQUENCE RETLQAYDYL CRVDEAKKWI EECLGTDLGP TSTFEQSLRN GVVLALLVQK DATA SEQUENCE FQPDKLIKIF YSNELQFRHS DNINKFLDFI HGIGLPEIFH FELTDIYEGK DATA SEQUENCE NLPKVIYCIH ALSYFLSMQD LAPPLIKSDE NLSFTDEDVS IIVRRLRQSN DATA SEQUENCE VILPNFKAL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.322 176.300 0.037 0.000 0.893 32 R CA 0.000 56.118 56.100 0.030 0.000 0.921 32 R CB 0.000 30.314 30.300 0.024 0.000 0.687 33 E N 1.371 121.590 120.200 0.031 0.000 2.047 33 E HA -0.075 4.328 4.350 0.088 0.000 0.191 33 E C 0.992 177.622 176.600 0.050 0.000 0.987 33 E CA 2.103 58.523 56.400 0.034 0.000 0.799 33 E CB 0.009 29.724 29.700 0.024 0.000 0.752 33 E HN 0.356 nan 8.360 nan 0.000 0.449 34 T N 1.804 116.388 114.554 0.051 0.000 2.652 34 T HA -0.184 4.218 4.350 0.088 0.000 0.267 34 T C 1.892 176.658 174.700 0.110 0.000 1.039 34 T CA 1.168 63.309 62.100 0.069 0.000 1.153 34 T CB -0.352 68.544 68.868 0.048 0.000 0.863 34 T HN 0.058 nan 8.240 nan 0.000 0.428 35 L N 1.209 122.490 121.223 0.097 0.000 2.012 35 L HA -0.143 4.249 4.340 0.088 0.000 0.210 35 L C 2.597 179.571 176.870 0.173 0.000 1.073 35 L CA 1.995 56.919 54.840 0.140 0.000 0.748 35 L CB -0.754 41.361 42.059 0.093 0.000 0.891 35 L HN 0.297 nan 8.230 nan 0.000 0.431 36 Q N -0.849 119.021 119.800 0.115 0.000 2.096 36 Q HA -0.236 4.156 4.340 0.088 0.000 0.204 36 Q C 2.112 178.181 176.000 0.115 0.000 0.982 36 Q CA 1.897 57.761 55.803 0.101 0.000 0.850 36 Q CB -0.228 28.547 28.738 0.062 0.000 0.901 36 Q HN 0.674 nan 8.270 nan 0.000 0.422 37 A N 0.144 123.029 122.820 0.109 0.000 1.877 37 A HA -0.228 4.145 4.320 0.088 0.000 0.216 37 A C 1.927 179.567 177.584 0.093 0.000 1.186 37 A CA 1.494 53.590 52.037 0.099 0.000 0.620 37 A CB -1.211 17.837 19.000 0.080 0.000 0.822 37 A HN 0.700 nan 8.150 nan 0.000 0.443 38 Y N 1.164 121.481 120.300 0.028 0.000 2.165 38 Y HA -0.241 4.362 4.550 0.088 0.000 0.286 38 Y C 1.906 177.827 175.900 0.036 0.000 1.155 38 Y CA 2.091 60.216 58.100 0.043 0.000 1.164 38 Y CB -0.270 38.253 38.460 0.104 0.000 0.978 38 Y HN 0.347 nan 8.280 nan 0.000 0.513 39 D N -0.723 119.684 120.400 0.011 0.000 2.097 39 D HA -0.242 4.451 4.640 0.088 0.000 0.195 39 D C 1.963 178.153 176.300 -0.183 0.000 0.989 39 D CA 1.779 55.724 54.000 -0.091 0.000 0.827 39 D CB -0.899 39.943 40.800 0.070 0.000 0.966 39 D HN 0.492 nan 8.370 nan 0.000 0.456 40 Y N 1.295 121.479 120.300 -0.194 0.000 2.207 40 Y HA -0.126 4.476 4.550 0.086 0.000 0.287 40 Y C 2.166 177.889 175.900 -0.294 0.000 1.156 40 Y CA 1.074 59.037 58.100 -0.229 0.000 1.182 40 Y CB -0.448 37.946 38.460 -0.110 0.000 0.979 40 Y HN -0.057 nan 8.280 nan 0.000 0.521 41 L N -1.531 119.381 121.223 -0.517 0.000 2.141 41 L HA -0.281 4.112 4.340 0.088 0.000 0.209 41 L C 2.504 179.020 176.870 -0.589 0.000 1.094 41 L CA 1.144 55.516 54.840 -0.781 0.000 0.763 41 L CB -0.643 40.649 42.059 -1.278 0.000 0.908 41 L HN 0.338 nan 8.230 nan 0.000 0.437 42 C N -0.631 118.408 119.300 -0.435 0.000 2.440 42 C HA -0.080 4.432 4.460 0.088 0.000 0.278 42 C C 2.859 177.719 174.990 -0.216 0.000 1.295 42 C CA 0.206 59.102 59.018 -0.204 0.000 1.738 42 C CB -0.873 26.706 27.740 -0.268 0.000 1.987 42 C HN 0.451 nan 8.230 nan 0.000 0.492 43 R N 0.864 121.127 120.500 -0.394 0.000 2.081 43 R HA -0.078 4.314 4.340 0.088 0.000 0.235 43 R C 2.082 178.255 176.300 -0.211 0.000 1.131 43 R CA 1.140 56.970 56.100 -0.450 0.000 0.960 43 R CB -1.331 28.259 30.300 -1.184 0.000 0.856 43 R HN 0.449 nan 8.270 nan 0.000 0.436 44 V N 1.567 121.227 119.914 -0.423 0.000 2.343 44 V HA -0.231 3.942 4.120 0.088 0.000 0.247 44 V C 2.034 178.068 176.094 -0.099 0.000 1.051 44 V CA 2.106 64.274 62.300 -0.219 0.000 1.036 44 V CB -0.603 31.010 31.823 -0.350 0.000 0.654 44 V HN 0.241 nan 8.190 nan 0.000 0.451 45 D N 0.032 120.365 120.400 -0.112 0.000 2.117 45 D HA -0.187 4.506 4.640 0.088 0.000 0.197 45 D C 2.159 178.409 176.300 -0.083 0.000 0.987 45 D CA 1.509 55.474 54.000 -0.057 0.000 0.829 45 D CB -0.026 40.833 40.800 0.099 0.000 0.961 45 D HN 0.562 nan 8.370 nan 0.000 0.460 46 E N -0.180 119.991 120.200 -0.049 0.000 2.077 46 E HA -0.141 4.261 4.350 0.088 0.000 0.193 46 E C 2.115 178.653 176.600 -0.102 0.000 0.989 46 E CA 1.027 57.387 56.400 -0.068 0.000 0.800 46 E CB -0.155 29.516 29.700 -0.048 0.000 0.746 46 E HN 0.343 nan 8.360 nan 0.000 0.452 47 A N 1.525 124.307 122.820 -0.063 0.000 1.930 47 A HA -0.211 4.162 4.320 0.088 0.000 0.217 47 A C 2.046 179.670 177.584 0.067 0.000 1.175 47 A CA 1.461 53.522 52.037 0.041 0.000 0.627 47 A CB -0.322 18.842 19.000 0.274 0.000 0.815 47 A HN 0.058 nan 8.150 nan 0.000 0.443 48 K N 0.092 120.351 120.400 -0.235 0.000 1.985 48 K HA -0.191 4.181 4.320 0.088 0.000 0.210 48 K C 2.021 178.429 176.600 -0.321 0.000 1.047 48 K CA 1.813 57.653 56.287 -0.745 0.000 0.932 48 K CB -0.245 31.574 32.500 -1.135 0.000 0.716 48 K HN 0.419 nan 8.250 nan 0.000 0.439 49 K N -0.361 119.922 120.400 -0.196 0.000 2.059 49 K HA -0.234 4.138 4.320 0.088 0.000 0.212 49 K C 1.908 178.486 176.600 -0.037 0.000 1.050 49 K CA 2.022 58.246 56.287 -0.105 0.000 0.927 49 K CB -0.420 32.042 32.500 -0.064 0.000 0.714 49 K HN 0.359 nan 8.250 nan 0.000 0.447 50 W N 1.802 123.022 121.300 -0.134 0.000 2.335 50 W HA -0.163 4.549 4.660 0.087 0.000 0.311 50 W C 1.610 178.109 176.519 -0.033 0.000 1.213 50 W CA 1.419 58.710 57.345 -0.090 0.000 1.274 50 W CB -0.237 29.152 29.460 -0.118 0.000 1.148 50 W HN -0.053 nan 8.180 nan 0.000 0.498 51 I N 0.385 120.925 120.570 -0.050 0.000 2.315 51 I HA -0.271 3.951 4.170 0.088 0.000 0.248 51 I C 2.212 178.201 176.117 -0.214 0.000 1.117 51 I CA 1.678 62.870 61.300 -0.181 0.000 1.404 51 I CB -0.657 37.422 38.000 0.132 0.000 1.071 51 I HN 0.049 nan 8.210 nan 0.000 0.419 52 E N 0.529 120.634 120.200 -0.159 0.000 2.110 52 E HA -0.271 4.131 4.350 0.088 0.000 0.193 52 E C 2.029 178.527 176.600 -0.170 0.000 0.988 52 E CA 1.128 57.444 56.400 -0.140 0.000 0.804 52 E CB -0.050 29.575 29.700 -0.126 0.000 0.745 52 E HN 0.482 nan 8.360 nan 0.000 0.458 53 E N 0.163 120.234 120.200 -0.216 0.000 2.047 53 E HA -0.170 4.233 4.350 0.088 0.000 0.191 53 E C 2.099 178.533 176.600 -0.276 0.000 0.987 53 E CA 1.114 57.384 56.400 -0.216 0.000 0.799 53 E CB 0.021 29.596 29.700 -0.208 0.000 0.752 53 E HN 0.239 nan 8.360 nan 0.000 0.449 54 C N 0.444 119.477 119.300 -0.445 0.000 2.413 54 C HA -0.098 4.415 4.460 0.088 0.000 0.276 54 C C 2.404 177.206 174.990 -0.314 0.000 1.248 54 C CA 0.581 59.331 59.018 -0.445 0.000 1.742 54 C CB -0.778 26.562 27.740 -0.668 0.000 2.017 54 C HN 0.458 nan 8.230 nan 0.000 0.481 55 L N 0.311 121.380 121.223 -0.258 0.000 2.592 55 L HA 0.210 4.603 4.340 0.088 0.000 0.227 55 L C 1.822 178.612 176.870 -0.133 0.000 1.127 55 L CA 0.812 55.544 54.840 -0.181 0.000 0.884 55 L CB -0.772 41.207 42.059 -0.133 0.000 1.065 55 L HN 0.513 nan 8.230 nan 0.000 0.457 56 G N 1.370 110.088 108.800 -0.135 0.000 2.283 56 G HA2 -0.269 3.744 3.960 0.088 0.000 0.280 56 G HA3 -0.269 3.744 3.960 0.088 0.000 0.280 56 G C 0.146 175.000 174.900 -0.076 0.000 1.029 56 G CA 0.733 45.773 45.100 -0.101 0.000 0.840 56 G HN 0.384 nan 8.290 nan 0.000 0.505 57 T N -1.400 113.110 114.554 -0.073 0.000 2.865 57 T HA 0.564 4.967 4.350 0.088 0.000 0.294 57 T C -1.055 173.617 174.700 -0.046 0.000 1.119 57 T CA -0.660 61.409 62.100 -0.050 0.000 1.007 57 T CB 2.407 71.253 68.868 -0.036 0.000 1.225 57 T HN 0.120 nan 8.240 nan 0.000 0.515 58 D N 0.560 120.941 120.400 -0.032 0.000 2.210 58 D HA 0.330 5.023 4.640 0.088 0.000 0.249 58 D C -0.206 176.093 176.300 -0.001 0.000 1.078 58 D CA -0.403 53.580 54.000 -0.027 0.000 0.875 58 D CB 1.079 41.866 40.800 -0.022 0.000 1.175 58 D HN 0.440 nan 8.370 nan 0.000 0.440 59 L N 3.080 124.305 121.223 0.002 0.000 3.202 59 L HA 0.323 4.716 4.340 0.088 0.000 0.278 59 L C 1.139 178.075 176.870 0.111 0.000 1.268 59 L CA -0.339 54.550 54.840 0.082 0.000 1.034 59 L CB 0.155 42.306 42.059 0.153 0.000 1.407 59 L HN 0.665 nan 8.230 nan 0.000 0.581 60 G N 1.057 109.888 108.800 0.052 0.000 2.750 60 G HA2 -0.212 3.800 3.960 0.088 0.000 0.228 60 G HA3 -0.212 3.800 3.960 0.088 0.000 0.228 60 G C -2.680 172.254 174.900 0.056 0.000 1.367 60 G CA -1.119 44.017 45.100 0.059 0.000 0.871 60 G HN 0.113 nan 8.290 nan 0.000 0.560 61 P HA 0.246 nan 4.420 nan 0.000 0.267 61 P C 1.177 178.537 177.300 0.101 0.000 1.200 61 P CA 0.549 63.693 63.100 0.073 0.000 0.772 61 P CB 0.465 32.208 31.700 0.072 0.000 0.855 62 T N 0.476 115.085 114.554 0.092 0.000 2.821 62 T HA -0.129 4.274 4.350 0.088 0.000 0.267 62 T C 1.770 176.520 174.700 0.084 0.000 1.046 62 T CA 1.961 64.112 62.100 0.084 0.000 1.139 62 T CB -0.604 68.339 68.868 0.125 0.000 0.871 62 T HN 0.587 nan 8.240 nan 0.000 0.454 63 S N 1.576 117.314 115.700 0.063 0.000 2.442 63 S HA -0.105 4.418 4.470 0.088 0.000 0.236 63 S C 1.850 176.480 174.600 0.049 0.000 1.007 63 S CA 1.431 59.645 58.200 0.024 0.000 0.965 63 S CB -0.694 62.526 63.200 0.033 0.000 0.773 63 S HN 0.659 nan 8.310 nan 0.000 0.504 64 T N -2.933 111.670 114.554 0.082 0.000 3.084 64 T HA 0.354 4.757 4.350 0.088 0.000 0.270 64 T C 0.828 175.583 174.700 0.093 0.000 1.008 64 T CA -0.478 61.661 62.100 0.066 0.000 0.900 64 T CB -0.454 68.444 68.868 0.049 0.000 1.084 64 T HN 0.221 nan 8.240 nan 0.000 0.538 65 F N 2.923 122.863 119.950 -0.016 0.000 2.146 65 F HA 0.097 4.678 4.527 0.091 0.000 0.298 65 F C 2.005 177.795 175.800 -0.018 0.000 1.096 65 F CA 1.326 59.316 58.000 -0.015 0.000 1.275 65 F CB -0.174 38.818 39.000 -0.013 0.000 1.008 65 F HN 0.174 nan 8.300 nan 0.000 0.480 66 E N -0.345 119.803 120.200 -0.087 0.000 2.058 66 E HA -0.261 4.141 4.350 0.088 0.000 0.194 66 E C 2.160 178.632 176.600 -0.214 0.000 0.997 66 E CA 1.444 57.737 56.400 -0.178 0.000 0.801 66 E CB -0.295 29.400 29.700 -0.009 0.000 0.746 66 E HN 0.433 nan 8.360 nan 0.000 0.450 67 Q N 0.144 119.865 119.800 -0.132 0.000 2.226 67 Q HA -0.112 4.280 4.340 0.088 0.000 0.204 67 Q C 2.337 178.238 176.000 -0.164 0.000 0.975 67 Q CA 1.528 57.256 55.803 -0.126 0.000 0.866 67 Q CB -0.184 28.509 28.738 -0.075 0.000 0.915 67 Q HN 0.312 nan 8.270 nan 0.000 0.440 68 S N -0.403 115.178 115.700 -0.197 0.000 2.515 68 S HA 0.014 4.536 4.470 0.088 0.000 0.231 68 S C 1.816 176.262 174.600 -0.256 0.000 0.987 68 S CA 0.319 58.404 58.200 -0.191 0.000 0.936 68 S CB -0.212 62.910 63.200 -0.130 0.000 0.766 68 S HN 0.291 nan 8.310 nan 0.000 0.528 69 L N 0.290 121.303 121.223 -0.352 0.000 2.509 69 L HA 0.254 4.647 4.340 0.088 0.000 0.222 69 L C 2.658 179.401 176.870 -0.211 0.000 1.123 69 L CA 0.074 54.721 54.840 -0.323 0.000 0.856 69 L CB -0.255 41.549 42.059 -0.425 0.000 0.985 69 L HN 0.225 nan 8.230 nan 0.000 0.456 70 R N 1.161 121.547 120.500 -0.190 0.000 2.159 70 R HA -0.153 4.240 4.340 0.088 0.000 0.237 70 R C 1.715 177.956 176.300 -0.097 0.000 1.131 70 R CA 1.574 57.595 56.100 -0.132 0.000 0.982 70 R CB -0.409 29.800 30.300 -0.151 0.000 0.868 70 R HN 0.527 nan 8.270 nan 0.000 0.453 71 N N -0.331 118.258 118.700 -0.185 0.000 2.461 71 N HA -0.001 4.791 4.740 0.088 0.000 0.188 71 N C 1.124 176.635 175.510 0.002 0.000 1.134 71 N CA 0.955 53.836 53.050 -0.282 0.000 0.878 71 N CB 0.267 38.447 38.487 -0.510 0.000 0.972 71 N HN 0.229 nan 8.380 nan 0.000 0.456 72 G N -0.648 108.138 108.800 -0.022 0.000 2.189 72 G HA2 -0.346 3.666 3.960 0.088 0.000 0.267 72 G HA3 -0.346 3.666 3.960 0.088 0.000 0.267 72 G C 0.885 175.776 174.900 -0.015 0.000 0.975 72 G CA 0.601 45.706 45.100 0.009 0.000 0.644 72 G HN 0.286 nan 8.290 nan 0.000 0.537 73 V N 0.324 120.213 119.914 -0.042 0.000 2.261 73 V HA -0.224 3.949 4.120 0.088 0.000 0.246 73 V C 2.902 178.975 176.094 -0.034 0.000 1.047 73 V CA 2.314 64.569 62.300 -0.075 0.000 1.015 73 V CB -0.777 31.001 31.823 -0.075 0.000 0.642 73 V HN 0.356 nan 8.190 nan 0.000 0.446 74 V N -0.197 119.697 119.914 -0.033 0.000 2.287 74 V HA -0.279 3.893 4.120 0.088 0.000 0.248 74 V C 2.314 178.396 176.094 -0.020 0.000 1.053 74 V CA 2.125 64.417 62.300 -0.013 0.000 1.027 74 V CB -0.552 31.265 31.823 -0.011 0.000 0.646 74 V HN 0.446 nan 8.190 nan 0.000 0.447 75 L N -0.137 121.042 121.223 -0.073 0.000 2.046 75 L HA -0.144 4.248 4.340 0.088 0.000 0.208 75 L C 2.694 179.609 176.870 0.076 0.000 1.077 75 L CA 1.537 56.305 54.840 -0.120 0.000 0.747 75 L CB -0.773 41.074 42.059 -0.354 0.000 0.896 75 L HN 0.366 nan 8.230 nan 0.000 0.432 76 A N 0.009 122.861 122.820 0.054 0.000 1.930 76 A HA -0.126 4.246 4.320 0.088 0.000 0.217 76 A C 2.235 179.829 177.584 0.017 0.000 1.175 76 A CA 1.167 53.241 52.037 0.061 0.000 0.627 76 A CB -0.617 18.395 19.000 0.019 0.000 0.815 76 A HN 0.350 nan 8.150 nan 0.000 0.443 77 L N -1.054 120.169 121.223 0.001 0.000 2.191 77 L HA -0.163 4.229 4.340 0.088 0.000 0.212 77 L C 2.441 179.268 176.870 -0.071 0.000 1.103 77 L CA 0.529 55.355 54.840 -0.024 0.000 0.769 77 L CB -0.399 41.655 42.059 -0.010 0.000 0.908 77 L HN 0.336 nan 8.230 nan 0.000 0.438 78 L N -0.775 120.436 121.223 -0.020 0.000 2.056 78 L HA -0.150 4.242 4.340 0.088 0.000 0.207 78 L C 2.413 179.223 176.870 -0.100 0.000 1.078 78 L CA 1.473 56.302 54.840 -0.018 0.000 0.749 78 L CB -0.450 41.752 42.059 0.239 0.000 0.901 78 L HN -0.060 nan 8.230 nan 0.000 0.433 79 V N -0.757 119.091 119.914 -0.110 0.000 2.287 79 V HA -0.351 3.822 4.120 0.088 0.000 0.248 79 V C 2.563 178.500 176.094 -0.261 0.000 1.053 79 V CA 1.855 63.917 62.300 -0.397 0.000 1.027 79 V CB -0.650 31.026 31.823 -0.245 0.000 0.646 79 V HN 0.510 nan 8.190 nan 0.000 0.447 80 Q N 0.833 120.542 119.800 -0.152 0.000 2.096 80 Q HA -0.241 4.151 4.340 0.088 0.000 0.204 80 Q C 2.244 178.151 176.000 -0.155 0.000 0.982 80 Q CA 2.251 57.987 55.803 -0.111 0.000 0.850 80 Q CB -0.509 28.187 28.738 -0.071 0.000 0.901 80 Q HN 0.626 nan 8.270 nan 0.000 0.422 81 K N -0.853 119.382 120.400 -0.274 0.000 2.032 81 K HA -0.164 4.209 4.320 0.088 0.000 0.209 81 K C 1.549 177.923 176.600 -0.377 0.000 1.048 81 K CA 1.658 57.700 56.287 -0.408 0.000 0.927 81 K CB -0.327 31.757 32.500 -0.692 0.000 0.712 81 K HN 0.346 nan 8.250 nan 0.000 0.441 82 F N 0.607 120.514 119.950 -0.072 0.000 2.780 82 F HA 0.074 4.653 4.527 0.087 0.000 0.299 82 F C 0.827 176.655 175.800 0.045 0.000 1.146 82 F CA 0.147 58.158 58.000 0.019 0.000 1.428 82 F CB 0.448 39.514 39.000 0.111 0.000 1.115 82 F HN -0.007 nan 8.300 nan 0.000 0.583 83 Q N 1.061 120.916 119.800 0.093 0.000 2.928 83 Q HA 0.140 4.532 4.340 0.088 0.000 0.353 83 Q C -1.934 174.086 176.000 0.034 0.000 0.870 83 Q CA -1.387 54.471 55.803 0.091 0.000 0.963 83 Q CB 0.783 29.567 28.738 0.077 0.000 1.419 83 Q HN 0.118 nan 8.270 nan 0.000 0.396 84 P HA -0.211 nan 4.420 nan 0.000 0.219 84 P C 0.629 177.936 177.300 0.013 0.000 1.146 84 P CA 1.483 64.584 63.100 0.002 0.000 0.808 84 P CB 0.245 31.947 31.700 0.003 0.000 0.779 85 D N -1.645 118.772 120.400 0.029 0.000 2.340 85 D HA -0.007 4.686 4.640 0.088 0.000 0.220 85 D C 0.409 176.726 176.300 0.028 0.000 1.039 85 D CA 0.454 54.471 54.000 0.027 0.000 0.866 85 D CB -0.023 40.797 40.800 0.034 0.000 0.913 85 D HN 0.063 nan 8.370 nan 0.000 0.523 86 K N 0.726 121.144 120.400 0.030 0.000 2.156 86 K HA 0.426 4.799 4.320 0.088 0.000 0.254 86 K C -0.117 176.495 176.600 0.021 0.000 0.950 86 K CA -0.811 55.493 56.287 0.030 0.000 0.849 86 K CB 2.485 35.010 32.500 0.041 0.000 1.100 86 K HN 0.061 nan 8.250 nan 0.000 0.434 87 L N 3.791 125.027 121.223 0.023 0.000 2.282 87 L HA 0.394 4.787 4.340 0.088 0.000 0.287 87 L C 0.508 177.393 176.870 0.026 0.000 1.075 87 L CA -0.528 54.325 54.840 0.022 0.000 0.839 87 L CB 0.328 42.401 42.059 0.024 0.000 1.219 87 L HN 0.437 nan 8.230 nan 0.000 0.434 88 I N 3.993 124.576 120.570 0.022 0.000 2.441 88 I HA 0.121 4.344 4.170 0.088 0.000 0.287 88 I C 0.036 176.173 176.117 0.034 0.000 1.049 88 I CA -0.358 60.957 61.300 0.024 0.000 1.381 88 I CB 0.622 38.628 38.000 0.011 0.000 1.409 88 I HN 0.545 nan 8.210 nan 0.000 0.523 89 K N 8.423 128.843 120.400 0.034 0.000 2.276 89 K HA 0.493 4.866 4.320 0.088 0.000 0.285 89 K C -1.004 175.612 176.600 0.027 0.000 1.062 89 K CA -0.149 56.163 56.287 0.042 0.000 0.918 89 K CB 1.058 33.581 32.500 0.039 0.000 1.055 89 K HN 0.524 nan 8.250 nan 0.000 0.477 90 I N 3.708 124.293 120.570 0.024 0.000 2.418 90 I HA 0.217 4.440 4.170 0.088 0.000 0.287 90 I C -0.607 175.428 176.117 -0.137 0.000 1.008 90 I CA -1.047 60.191 61.300 -0.103 0.000 1.104 90 I CB 1.014 38.871 38.000 -0.238 0.000 1.264 90 I HN 0.473 nan 8.210 nan 0.000 0.438 91 F N 7.644 127.424 119.950 -0.284 0.000 2.438 91 F HA 0.370 4.924 4.527 0.044 0.000 0.356 91 F C -1.073 174.516 175.800 -0.352 0.000 1.099 91 F CA -0.285 57.569 58.000 -0.242 0.000 1.185 91 F CB 0.217 39.063 39.000 -0.257 0.000 1.115 91 F HN 0.220 nan 8.300 nan 0.000 0.526 92 Y N 4.258 124.159 120.300 -0.664 0.000 2.335 92 Y HA 0.519 5.118 4.550 0.081 0.000 0.338 92 Y C 0.078 175.520 175.900 -0.763 0.000 0.977 92 Y CA -0.485 57.300 58.100 -0.526 0.000 1.114 92 Y CB 1.836 40.155 38.460 -0.234 0.000 1.182 92 Y HN 0.623 nan 8.280 nan 0.000 0.463 93 S N 2.040 117.550 115.700 -0.316 0.000 2.579 93 S HA 0.200 4.723 4.470 0.088 0.000 0.290 93 S C -0.280 174.358 174.600 0.064 0.000 1.123 93 S CA -0.825 57.268 58.200 -0.178 0.000 0.894 93 S CB 0.512 63.516 63.200 -0.328 0.000 1.095 93 S HN 0.866 nan 8.310 nan 0.000 0.450 94 N N 1.879 120.610 118.700 0.051 0.000 2.223 94 N HA -0.054 4.739 4.740 0.088 0.000 0.185 94 N C -0.018 175.537 175.510 0.074 0.000 1.016 94 N CA 0.712 53.792 53.050 0.051 0.000 0.863 94 N CB 0.071 38.578 38.487 0.033 0.000 0.983 94 N HN 0.610 nan 8.380 nan 0.000 0.429 95 E N 1.270 121.550 120.200 0.134 0.000 2.229 95 E HA 0.112 4.515 4.350 0.088 0.000 0.283 95 E C -0.886 175.883 176.600 0.282 0.000 1.030 95 E CA -0.547 55.949 56.400 0.160 0.000 0.836 95 E CB 1.443 31.238 29.700 0.159 0.000 1.068 95 E HN 0.042 nan 8.360 nan 0.000 0.401 96 L N 5.148 126.459 121.223 0.147 0.000 2.456 96 L HA 0.016 4.409 4.340 0.088 0.000 0.277 96 L C -0.287 176.818 176.870 0.392 0.000 1.124 96 L CA 0.802 55.734 54.840 0.153 0.000 0.880 96 L CB -0.228 41.797 42.059 -0.057 0.000 1.192 96 L HN 0.476 nan 8.230 nan 0.000 0.463 97 Q N 3.104 123.346 119.800 0.737 0.000 2.605 97 Q HA 0.273 4.666 4.340 0.088 0.000 0.296 97 Q C 0.407 176.705 176.000 0.497 0.000 1.056 97 Q CA -0.841 55.286 55.803 0.541 0.000 0.778 97 Q CB 0.654 29.621 28.738 0.382 0.000 1.497 97 Q HN 0.411 nan 8.270 nan 0.000 0.443 98 F N 1.073 121.127 119.950 0.173 0.000 2.192 98 F HA -0.105 4.466 4.527 0.073 0.000 0.301 98 F C 1.931 177.601 175.800 -0.217 0.000 1.079 98 F CA 1.664 59.599 58.000 -0.108 0.000 1.303 98 F CB 0.195 39.142 39.000 -0.089 0.000 1.024 98 F HN 0.516 nan 8.300 nan 0.000 0.494 99 R N -0.898 119.480 120.500 -0.203 0.000 2.285 99 R HA -0.144 4.248 4.340 0.088 0.000 0.213 99 R C 1.819 177.851 176.300 -0.447 0.000 1.068 99 R CA 0.782 56.560 56.100 -0.535 0.000 1.004 99 R CB -0.575 29.040 30.300 -1.142 0.000 0.873 99 R HN 0.455 nan 8.270 nan 0.000 0.467 100 H N -0.477 118.545 119.070 -0.080 0.000 2.521 100 H HA 0.033 4.637 4.556 0.080 0.000 0.286 100 H C 1.917 177.158 175.328 -0.144 0.000 1.034 100 H CA 0.881 56.973 56.048 0.072 0.000 1.278 100 H CB 0.337 30.223 29.762 0.206 0.000 1.386 100 H HN 0.114 nan 8.280 nan 0.000 0.567 101 S N 0.500 115.983 115.700 -0.361 0.000 2.383 101 S HA -0.132 4.391 4.470 0.088 0.000 0.229 101 S C 1.630 176.084 174.600 -0.243 0.000 1.030 101 S CA 1.169 59.092 58.200 -0.462 0.000 1.002 101 S CB -0.029 62.600 63.200 -0.952 0.000 0.829 101 S HN 0.487 nan 8.310 nan 0.000 0.467 102 D N 1.607 121.869 120.400 -0.230 0.000 2.149 102 D HA -0.077 4.616 4.640 0.088 0.000 0.198 102 D C 1.676 177.956 176.300 -0.033 0.000 0.990 102 D CA 0.815 54.744 54.000 -0.118 0.000 0.839 102 D CB -0.476 40.256 40.800 -0.114 0.000 0.948 102 D HN 0.298 nan 8.370 nan 0.000 0.460 103 N N 0.829 119.529 118.700 -0.000 0.000 2.120 103 N HA -0.102 4.690 4.740 0.088 0.000 0.188 103 N C 1.951 177.509 175.510 0.080 0.000 1.024 103 N CA 0.467 53.542 53.050 0.043 0.000 0.852 103 N CB -0.216 38.310 38.487 0.065 0.000 1.003 103 N HN 0.221 nan 8.380 nan 0.000 0.424 104 I N 1.700 122.319 120.570 0.081 0.000 2.179 104 I HA -0.192 4.031 4.170 0.088 0.000 0.242 104 I C 1.532 177.750 176.117 0.168 0.000 1.088 104 I CA 1.094 62.486 61.300 0.152 0.000 1.357 104 I CB -1.272 36.812 38.000 0.141 0.000 1.051 104 I HN 0.110 nan 8.210 nan 0.000 0.409 105 N N 1.288 120.031 118.700 0.073 0.000 2.272 105 N HA -0.165 4.627 4.740 0.088 0.000 0.185 105 N C 1.697 177.252 175.510 0.075 0.000 1.014 105 N CA 0.904 53.983 53.050 0.048 0.000 0.870 105 N CB -0.199 38.284 38.487 -0.006 0.000 0.975 105 N HN 0.367 nan 8.380 nan 0.000 0.433 106 K N 0.492 120.952 120.400 0.099 0.000 2.026 106 K HA -0.092 4.281 4.320 0.088 0.000 0.208 106 K C 1.927 178.635 176.600 0.180 0.000 1.048 106 K CA 0.646 57.001 56.287 0.114 0.000 0.929 106 K CB -0.871 31.687 32.500 0.097 0.000 0.713 106 K HN 0.224 nan 8.250 nan 0.000 0.439 107 F N 1.966 121.965 119.950 0.082 0.000 2.171 107 F HA -0.114 4.466 4.527 0.088 0.000 0.300 107 F C 1.995 177.845 175.800 0.084 0.000 1.090 107 F CA 1.063 59.144 58.000 0.134 0.000 1.293 107 F CB -0.151 38.938 39.000 0.149 0.000 1.013 107 F HN -0.118 nan 8.300 nan 0.000 0.486 108 L N -0.291 120.956 121.223 0.040 0.000 2.093 108 L HA -0.188 4.204 4.340 0.088 0.000 0.208 108 L C 2.040 178.809 176.870 -0.169 0.000 1.085 108 L CA 1.224 55.948 54.840 -0.194 0.000 0.755 108 L CB -0.783 41.202 42.059 -0.123 0.000 0.904 108 L HN 0.043 nan 8.230 nan 0.000 0.435 109 D N -0.332 120.050 120.400 -0.030 0.000 2.178 109 D HA -0.187 4.506 4.640 0.088 0.000 0.202 109 D C 1.866 178.192 176.300 0.043 0.000 0.974 109 D CA 1.041 55.061 54.000 0.032 0.000 0.841 109 D CB -0.070 40.769 40.800 0.064 0.000 0.953 109 D HN 0.207 nan 8.370 nan 0.000 0.478 110 F N 2.214 122.074 119.950 -0.150 0.000 2.084 110 F HA -0.110 4.470 4.527 0.088 0.000 0.296 110 F C 2.195 177.839 175.800 -0.261 0.000 1.111 110 F CA 1.110 59.008 58.000 -0.168 0.000 1.224 110 F CB -0.503 38.401 39.000 -0.160 0.000 0.991 110 F HN -0.078 nan 8.300 nan 0.000 0.471 111 I N -1.505 118.689 120.570 -0.626 0.000 2.454 111 I HA -0.195 4.027 4.170 0.088 0.000 0.254 111 I C 2.342 178.158 176.117 -0.501 0.000 1.156 111 I CA 2.009 62.847 61.300 -0.770 0.000 1.433 111 I CB -1.131 36.351 38.000 -0.862 0.000 1.082 111 I HN 0.235 nan 8.210 nan 0.000 0.432 112 H N 1.484 120.304 119.070 -0.417 0.000 2.372 112 H HA 0.124 4.733 4.556 0.088 0.000 0.301 112 H C 2.257 177.490 175.328 -0.159 0.000 1.065 112 H CA 1.574 57.535 56.048 -0.144 0.000 1.364 112 H CB -0.395 29.316 29.762 -0.085 0.000 1.406 112 H HN 0.313 nan 8.280 nan 0.000 0.521 113 G N 1.055 109.697 108.800 -0.263 0.000 2.422 113 G HA2 -0.191 3.822 3.960 0.088 0.000 0.218 113 G HA3 -0.191 3.822 3.960 0.088 0.000 0.218 113 G C 1.628 176.362 174.900 -0.278 0.000 1.146 113 G CA 1.033 45.982 45.100 -0.251 0.000 0.769 113 G HN 0.642 nan 8.290 nan 0.000 0.547 114 I N -2.416 117.921 120.570 -0.388 0.000 3.428 114 I HA 0.393 4.615 4.170 0.088 0.000 0.286 114 I C 1.521 177.533 176.117 -0.175 0.000 1.287 114 I CA 0.625 61.756 61.300 -0.282 0.000 1.396 114 I CB -0.074 37.681 38.000 -0.409 0.000 1.062 114 I HN 0.242 nan 8.210 nan 0.000 0.471 115 G N 2.036 110.665 108.800 -0.285 0.000 2.130 115 G HA2 -0.248 3.764 3.960 0.088 0.000 0.216 115 G HA3 -0.248 3.764 3.960 0.088 0.000 0.216 115 G C -0.166 174.475 174.900 -0.433 0.000 0.999 115 G CA 0.083 45.039 45.100 -0.240 0.000 0.686 115 G HN 0.411 nan 8.290 nan 0.000 0.515 116 L N 1.537 122.392 121.223 -0.613 0.000 2.455 116 L HA 0.561 4.953 4.340 0.088 0.000 0.272 116 L C -1.587 175.177 176.870 -0.175 0.000 1.174 116 L CA -1.503 52.924 54.840 -0.687 0.000 0.869 116 L CB 0.208 41.975 42.059 -0.486 0.000 1.130 116 L HN -0.035 nan 8.230 nan 0.000 0.474 117 P HA -0.023 nan 4.420 nan 0.000 0.263 117 P C -0.004 177.026 177.300 -0.451 0.000 1.175 117 P CA 0.281 63.260 63.100 -0.202 0.000 0.761 117 P CB 0.426 32.022 31.700 -0.174 0.000 0.794 118 E N 2.546 122.380 120.200 -0.610 0.000 2.160 118 E HA -0.188 4.215 4.350 0.088 0.000 0.195 118 E C 1.658 177.911 176.600 -0.577 0.000 0.991 118 E CA 0.678 56.529 56.400 -0.916 0.000 0.810 118 E CB -0.359 29.049 29.700 -0.486 0.000 0.742 118 E HN 0.518 nan 8.360 nan 0.000 0.466 119 I N 0.359 120.638 120.570 -0.484 0.000 2.530 119 I HA -0.264 3.958 4.170 0.088 0.000 0.257 119 I C 1.162 177.124 176.117 -0.259 0.000 1.179 119 I CA 1.191 62.254 61.300 -0.395 0.000 1.440 119 I CB 0.035 37.725 38.000 -0.517 0.000 1.087 119 I HN 0.059 nan 8.210 nan 0.000 0.440 120 F N -0.661 119.281 119.950 -0.014 0.000 2.754 120 F HA 0.064 4.643 4.527 0.087 0.000 0.297 120 F C 1.042 176.977 175.800 0.225 0.000 1.122 120 F CA -0.606 57.429 58.000 0.059 0.000 1.400 120 F CB -0.209 38.748 39.000 -0.071 0.000 1.117 120 F HN 0.096 nan 8.300 nan 0.000 0.587 121 H N 0.566 119.700 119.070 0.107 0.000 2.671 121 H HA 0.284 4.893 4.556 0.088 0.000 0.372 121 H C -0.177 175.211 175.328 0.100 0.000 1.227 121 H CA -0.935 55.109 56.048 -0.007 0.000 1.426 121 H CB 0.263 29.964 29.762 -0.101 0.000 1.480 121 H HN 0.024 nan 8.280 nan 0.000 0.611 122 F N -1.747 118.365 119.950 0.270 0.000 2.631 122 F HA 0.615 5.193 4.527 0.086 0.000 0.328 122 F C -0.380 175.510 175.800 0.150 0.000 1.067 122 F CA -1.287 56.830 58.000 0.194 0.000 0.969 122 F CB 1.040 40.156 39.000 0.193 0.000 1.332 122 F HN 0.222 nan 8.300 nan 0.000 0.490 123 E N 1.193 121.671 120.200 0.464 0.000 2.232 123 E HA 0.224 4.626 4.350 0.088 0.000 0.265 123 E C 0.741 177.571 176.600 0.383 0.000 1.001 123 E CA -0.709 55.872 56.400 0.302 0.000 0.870 123 E CB 1.980 31.789 29.700 0.182 0.000 1.175 123 E HN 0.819 nan 8.360 nan 0.000 0.407 124 L N 1.837 123.207 121.223 0.245 0.000 2.042 124 L HA -0.204 4.189 4.340 0.088 0.000 0.210 124 L C 1.836 178.832 176.870 0.210 0.000 1.076 124 L CA 2.253 57.222 54.840 0.216 0.000 0.749 124 L CB -0.965 41.153 42.059 0.099 0.000 0.893 124 L HN 0.562 nan 8.230 nan 0.000 0.432 125 T N -0.820 113.840 114.554 0.177 0.000 2.833 125 T HA -0.160 4.243 4.350 0.088 0.000 0.269 125 T C 1.458 176.225 174.700 0.111 0.000 1.054 125 T CA 1.347 63.540 62.100 0.156 0.000 1.135 125 T CB -0.457 68.483 68.868 0.119 0.000 0.869 125 T HN 0.417 nan 8.240 nan 0.000 0.466 126 D N 0.568 121.034 120.400 0.111 0.000 2.178 126 D HA -0.002 4.691 4.640 0.088 0.000 0.201 126 D C 1.910 178.180 176.300 -0.050 0.000 0.980 126 D CA 0.748 54.771 54.000 0.038 0.000 0.842 126 D CB -0.006 40.831 40.800 0.060 0.000 0.948 126 D HN 0.401 nan 8.370 nan 0.000 0.472 127 I N -1.377 119.167 120.570 -0.044 0.000 3.136 127 I HA -0.125 4.097 4.170 0.088 0.000 0.262 127 I C 2.161 178.278 176.117 -0.001 0.000 1.132 127 I CA -0.010 61.225 61.300 -0.108 0.000 1.450 127 I CB 0.077 37.943 38.000 -0.223 0.000 1.315 127 I HN -0.208 nan 8.210 nan 0.000 0.460 128 Y N 2.315 122.596 120.300 -0.032 0.000 2.049 128 Y HA -0.278 4.317 4.550 0.075 0.000 0.277 128 Y C 2.194 178.087 175.900 -0.010 0.000 1.143 128 Y CA 2.252 60.342 58.100 -0.017 0.000 1.115 128 Y CB -0.355 38.108 38.460 0.006 0.000 0.975 128 Y HN 0.245 nan 8.280 nan 0.000 0.487 129 E N -0.636 119.536 120.200 -0.046 0.000 2.482 129 E HA 0.113 4.516 4.350 0.088 0.000 0.196 129 E C 1.131 177.673 176.600 -0.097 0.000 1.047 129 E CA 0.453 56.778 56.400 -0.125 0.000 0.869 129 E CB -0.250 29.460 29.700 0.017 0.000 0.836 129 E HN 0.648 nan 8.360 nan 0.000 0.520 130 G N 2.877 111.634 108.800 -0.073 0.000 2.295 130 G HA2 -0.362 3.650 3.960 0.088 0.000 0.287 130 G HA3 -0.362 3.650 3.960 0.088 0.000 0.287 130 G C 0.754 175.625 174.900 -0.049 0.000 1.055 130 G CA 1.019 46.075 45.100 -0.074 0.000 0.922 130 G HN 0.447 nan 8.290 nan 0.000 0.503 131 K N -1.280 119.106 120.400 -0.024 0.000 2.365 131 K HA 0.075 4.447 4.320 0.088 0.000 0.197 131 K C 0.810 177.398 176.600 -0.021 0.000 1.042 131 K CA 0.777 57.055 56.287 -0.015 0.000 0.987 131 K CB 0.409 32.913 32.500 0.007 0.000 0.779 131 K HN 0.217 nan 8.250 nan 0.000 0.484 132 N N 0.859 119.543 118.700 -0.026 0.000 2.732 132 N HA 0.149 4.941 4.740 0.088 0.000 0.230 132 N C 0.056 175.540 175.510 -0.043 0.000 1.487 132 N CA -0.134 52.900 53.050 -0.028 0.000 0.765 132 N CB 0.575 39.062 38.487 -0.001 0.000 1.384 132 N HN 0.096 nan 8.380 nan 0.000 0.530 133 L N 0.532 121.728 121.223 -0.045 0.000 2.141 133 L HA 0.025 4.418 4.340 0.088 0.000 0.209 133 L C -0.758 176.153 176.870 0.068 0.000 1.094 133 L CA 1.114 55.930 54.840 -0.039 0.000 0.763 133 L CB -0.796 41.253 42.059 -0.017 0.000 0.908 133 L HN 0.230 nan 8.230 nan 0.000 0.437 134 P HA -0.193 nan 4.420 nan 0.000 0.220 134 P C 1.374 178.829 177.300 0.258 0.000 1.148 134 P CA 1.235 64.489 63.100 0.257 0.000 0.803 134 P CB 0.042 31.709 31.700 -0.054 0.000 0.782 135 K N -0.315 120.166 120.400 0.134 0.000 2.217 135 K HA -0.053 4.320 4.320 0.088 0.000 0.202 135 K C 1.639 178.419 176.600 0.300 0.000 1.051 135 K CA 0.758 57.174 56.287 0.215 0.000 0.952 135 K CB -0.246 32.364 32.500 0.183 0.000 0.736 135 K HN -0.076 nan 8.250 nan 0.000 0.453 136 V N 1.600 121.548 119.914 0.057 0.000 2.323 136 V HA -0.240 3.932 4.120 0.088 0.000 0.244 136 V C 2.238 178.484 176.094 0.253 0.000 1.041 136 V CA 1.205 63.456 62.300 -0.081 0.000 1.025 136 V CB -0.305 31.259 31.823 -0.430 0.000 0.656 136 V HN 0.308 nan 8.190 nan 0.000 0.451 137 I N -0.403 120.356 120.570 0.315 0.000 2.264 137 I HA -0.261 3.962 4.170 0.088 0.000 0.248 137 I C 2.394 178.887 176.117 0.627 0.000 1.111 137 I CA 1.933 63.517 61.300 0.473 0.000 1.382 137 I CB -1.332 36.965 38.000 0.494 0.000 1.060 137 I HN 0.420 nan 8.210 nan 0.000 0.418 138 Y N 1.223 121.747 120.300 0.373 0.000 2.145 138 Y HA -0.291 4.311 4.550 0.087 0.000 0.286 138 Y C 2.983 179.030 175.900 0.245 0.000 1.145 138 Y CA 1.704 59.862 58.100 0.098 0.000 1.148 138 Y CB -0.774 37.559 38.460 -0.211 0.000 0.981 138 Y HN 0.287 nan 8.280 nan 0.000 0.507 139 C N 0.422 119.906 119.300 0.305 0.000 2.413 139 C HA -0.190 4.322 4.460 0.088 0.000 0.276 139 C C 2.703 177.839 174.990 0.244 0.000 1.248 139 C CA 1.466 60.653 59.018 0.282 0.000 1.742 139 C CB -1.596 26.527 27.740 0.639 0.000 2.017 139 C HN 0.652 nan 8.230 nan 0.000 0.481 140 I N -0.298 120.481 120.570 0.349 0.000 2.286 140 I HA -0.207 4.016 4.170 0.088 0.000 0.248 140 I C 2.602 178.746 176.117 0.046 0.000 1.115 140 I CA 1.677 63.149 61.300 0.287 0.000 1.392 140 I CB -0.754 37.463 38.000 0.363 0.000 1.065 140 I HN 0.538 nan 8.210 nan 0.000 0.418 141 H N 0.376 119.451 119.070 0.008 0.000 2.326 141 H HA -0.104 4.504 4.556 0.087 0.000 0.301 141 H C 2.390 177.653 175.328 -0.108 0.000 1.081 141 H CA 1.428 57.452 56.048 -0.040 0.000 1.334 141 H CB 0.105 30.018 29.762 0.253 0.000 1.385 141 H HN 0.362 nan 8.280 nan 0.000 0.504 142 A N 1.213 123.939 122.820 -0.157 0.000 1.902 142 A HA -0.156 4.217 4.320 0.088 0.000 0.217 142 A C 2.433 179.844 177.584 -0.289 0.000 1.181 142 A CA 1.276 53.015 52.037 -0.497 0.000 0.623 142 A CB -0.758 17.477 19.000 -1.275 0.000 0.818 142 A HN 0.293 nan 8.150 nan 0.000 0.443 143 L N 0.912 122.017 121.223 -0.196 0.000 2.012 143 L HA -0.178 4.215 4.340 0.088 0.000 0.210 143 L C 2.810 179.556 176.870 -0.207 0.000 1.073 143 L CA 2.865 57.647 54.840 -0.096 0.000 0.748 143 L CB -0.717 41.384 42.059 0.070 0.000 0.891 143 L HN 0.537 nan 8.230 nan 0.000 0.431 144 S N -1.587 113.732 115.700 -0.635 0.000 2.370 144 S HA -0.290 4.232 4.470 0.088 0.000 0.226 144 S C 2.063 176.343 174.600 -0.534 0.000 1.033 144 S CA 1.658 59.203 58.200 -1.091 0.000 1.011 144 S CB -1.256 60.793 63.200 -1.917 0.000 0.852 144 S HN 0.582 nan 8.310 nan 0.000 0.457 145 Y N 0.284 120.403 120.300 -0.302 0.000 2.263 145 Y HA 0.083 4.686 4.550 0.087 0.000 0.292 145 Y C 2.250 178.102 175.900 -0.080 0.000 1.130 145 Y CA 1.090 59.092 58.100 -0.163 0.000 1.179 145 Y CB -0.605 37.762 38.460 -0.154 0.000 0.998 145 Y HN 0.343 nan 8.280 nan 0.000 0.532 146 F N 0.293 120.204 119.950 -0.065 0.000 2.161 146 F HA -0.228 4.352 4.527 0.088 0.000 0.300 146 F C 1.717 177.476 175.800 -0.068 0.000 1.089 146 F CA 1.558 59.514 58.000 -0.074 0.000 1.282 146 F CB -0.369 38.562 39.000 -0.116 0.000 1.010 146 F HN -0.077 nan 8.300 nan 0.000 0.485 147 L N -0.723 120.483 121.223 -0.029 0.000 2.102 147 L HA -0.097 4.296 4.340 0.088 0.000 0.202 147 L C 2.698 179.543 176.870 -0.043 0.000 1.076 147 L CA 1.102 55.893 54.840 -0.082 0.000 0.761 147 L CB -1.082 40.983 42.059 0.010 0.000 0.921 147 L HN 0.208 nan 8.230 nan 0.000 0.444 148 S N -0.358 115.340 115.700 -0.003 0.000 2.399 148 S HA -0.180 4.343 4.470 0.088 0.000 0.231 148 S C 2.039 176.632 174.600 -0.010 0.000 1.022 148 S CA 0.904 59.115 58.200 0.018 0.000 0.983 148 S CB -0.281 62.909 63.200 -0.016 0.000 0.803 148 S HN 0.220 nan 8.310 nan 0.000 0.480 149 M N 1.316 120.895 119.600 -0.034 0.000 2.279 149 M HA 0.047 4.580 4.480 0.088 0.000 0.264 149 M C 1.836 178.089 176.300 -0.078 0.000 1.062 149 M CA 1.277 56.555 55.300 -0.037 0.000 1.099 149 M CB -1.217 31.361 32.600 -0.037 0.000 1.394 149 M HN 0.524 nan 8.290 nan 0.000 0.426 150 Q N -0.360 119.363 119.800 -0.128 0.000 2.280 150 Q HA 0.023 4.416 4.340 0.088 0.000 0.201 150 Q C -0.548 175.415 176.000 -0.061 0.000 0.890 150 Q CA -0.282 55.443 55.803 -0.129 0.000 0.947 150 Q CB 0.503 29.105 28.738 -0.228 0.000 1.081 150 Q HN 0.327 nan 8.270 nan 0.000 0.502 151 D N 0.037 120.423 120.400 -0.024 0.000 2.751 151 D HA -0.209 4.484 4.640 0.088 0.000 0.233 151 D C 0.278 176.601 176.300 0.039 0.000 1.149 151 D CA 0.741 54.751 54.000 0.015 0.000 0.682 151 D CB -1.133 39.673 40.800 0.011 0.000 1.068 151 D HN 0.389 nan 8.370 nan 0.000 0.429 152 L N -1.645 119.604 121.223 0.043 0.000 2.585 152 L HA 0.403 4.795 4.340 0.088 0.000 0.226 152 L C 1.100 178.099 176.870 0.216 0.000 1.113 152 L CA 0.703 55.601 54.840 0.095 0.000 0.876 152 L CB 0.173 42.248 42.059 0.027 0.000 1.072 152 L HN 0.243 nan 8.230 nan 0.000 0.468 153 A N -1.018 121.928 122.820 0.209 0.000 2.586 153 A HA 0.652 5.024 4.320 0.088 0.000 0.291 153 A C -2.826 174.907 177.584 0.248 0.000 1.062 153 A CA -0.908 51.310 52.037 0.302 0.000 0.666 153 A CB 0.563 19.880 19.000 0.529 0.000 1.281 153 A HN -0.230 nan 8.150 nan 0.000 0.421 154 P HA 0.359 nan 4.420 nan 0.000 0.272 154 P C -2.567 174.938 177.300 0.342 0.000 1.223 154 P CA -0.844 62.376 63.100 0.199 0.000 0.784 154 P CB 0.138 31.898 31.700 0.100 0.000 0.923 155 P HA 0.161 nan 4.420 nan 0.000 0.277 155 P C -0.494 176.830 177.300 0.040 0.000 1.240 155 P CA -0.357 62.761 63.100 0.029 0.000 0.798 155 P CB 0.779 32.470 31.700 -0.015 0.000 0.979 156 L N 2.841 123.894 121.223 -0.283 0.000 2.461 156 L HA 0.204 4.596 4.340 0.088 0.000 0.272 156 L C -0.120 176.675 176.870 -0.125 0.000 1.197 156 L CA -0.209 54.480 54.840 -0.252 0.000 0.836 156 L CB 0.023 41.688 42.059 -0.657 0.000 1.105 156 L HN 0.185 nan 8.230 nan 0.000 0.477 157 I N 4.569 125.115 120.570 -0.040 0.000 2.339 157 I HA 0.257 4.479 4.170 0.088 0.000 0.290 157 I C 0.135 176.249 176.117 -0.004 0.000 0.994 157 I CA -0.564 60.730 61.300 -0.010 0.000 1.191 157 I CB 1.145 39.149 38.000 0.007 0.000 1.343 157 I HN 0.664 nan 8.210 nan 0.000 0.458 158 K N 3.865 124.279 120.400 0.024 0.000 2.489 158 K HA 0.054 4.426 4.320 0.088 0.000 0.278 158 K C 0.613 177.230 176.600 0.028 0.000 1.000 158 K CA -0.015 56.300 56.287 0.045 0.000 1.012 158 K CB 0.361 32.901 32.500 0.067 0.000 0.903 158 K HN 0.742 nan 8.250 nan 0.000 0.485 159 S N 2.195 117.911 115.700 0.025 0.000 2.549 159 S HA -0.070 4.453 4.470 0.088 0.000 0.286 159 S C 0.228 174.844 174.600 0.027 0.000 1.314 159 S CA -0.816 57.391 58.200 0.012 0.000 1.062 159 S CB 0.649 63.849 63.200 0.000 0.000 0.865 159 S HN 0.649 nan 8.310 nan 0.000 0.498 160 D N 1.375 121.782 120.400 0.012 0.000 2.478 160 D HA -0.064 4.628 4.640 0.088 0.000 0.234 160 D C 0.992 177.322 176.300 0.050 0.000 1.154 160 D CA 0.072 54.083 54.000 0.019 0.000 0.874 160 D CB 0.558 41.356 40.800 -0.004 0.000 1.198 160 D HN 0.680 nan 8.370 nan 0.000 0.455 161 E N 2.321 122.553 120.200 0.053 0.000 2.204 161 E HA -0.137 4.266 4.350 0.088 0.000 0.195 161 E C 0.698 177.342 176.600 0.073 0.000 0.990 161 E CA 0.771 57.216 56.400 0.075 0.000 0.821 161 E CB 0.101 29.831 29.700 0.050 0.000 0.750 161 E HN 0.474 nan 8.360 nan 0.000 0.477 162 N N 0.794 119.517 118.700 0.038 0.000 2.235 162 N HA 0.019 4.812 4.740 0.088 0.000 0.209 162 N C 0.270 175.781 175.510 0.002 0.000 1.122 162 N CA -0.130 52.928 53.050 0.013 0.000 0.845 162 N CB 0.455 38.938 38.487 -0.008 0.000 1.004 162 N HN 0.081 nan 8.380 nan 0.000 0.499 163 L N 1.927 123.164 121.223 0.023 0.000 2.455 163 L HA 0.105 4.498 4.340 0.088 0.000 0.272 163 L C 0.350 177.191 176.870 -0.048 0.000 1.174 163 L CA 0.173 54.969 54.840 -0.072 0.000 0.869 163 L CB 0.470 42.468 42.059 -0.102 0.000 1.130 163 L HN 0.057 nan 8.230 nan 0.000 0.474 164 S N 3.494 119.047 115.700 -0.244 0.000 2.599 164 S HA 0.818 5.341 4.470 0.088 0.000 0.287 164 S C -0.787 173.514 174.600 -0.498 0.000 1.105 164 S CA -0.783 57.312 58.200 -0.176 0.000 0.899 164 S CB 1.287 64.456 63.200 -0.051 0.000 1.100 164 S HN 0.426 nan 8.310 nan 0.000 0.482 165 F N 0.543 120.580 119.950 0.145 0.000 2.611 165 F HA 0.615 5.194 4.527 0.088 0.000 0.324 165 F C 1.012 176.855 175.800 0.071 0.000 1.061 165 F CA -0.728 57.324 58.000 0.087 0.000 0.954 165 F CB 1.669 40.720 39.000 0.084 0.000 1.301 165 F HN 0.824 nan 8.300 nan 0.000 0.482 166 T N -2.346 112.347 114.554 0.232 0.000 2.855 166 T HA 0.035 4.437 4.350 0.088 0.000 0.314 166 T C 0.645 175.429 174.700 0.141 0.000 1.077 166 T CA -0.511 61.672 62.100 0.138 0.000 1.095 166 T CB 0.587 69.515 68.868 0.101 0.000 0.987 166 T HN 0.534 nan 8.240 nan 0.000 0.546 167 D N 1.233 121.690 120.400 0.094 0.000 2.178 167 D HA -0.079 4.613 4.640 0.088 0.000 0.201 167 D C 1.909 178.251 176.300 0.070 0.000 0.980 167 D CA 1.222 55.270 54.000 0.079 0.000 0.842 167 D CB -0.081 40.750 40.800 0.052 0.000 0.948 167 D HN 0.708 nan 8.370 nan 0.000 0.472 168 E N 0.882 121.120 120.200 0.063 0.000 2.051 168 E HA -0.127 4.275 4.350 0.088 0.000 0.192 168 E C 1.668 178.299 176.600 0.052 0.000 0.991 168 E CA 0.877 57.307 56.400 0.050 0.000 0.799 168 E CB -0.150 29.576 29.700 0.044 0.000 0.748 168 E HN 0.188 nan 8.360 nan 0.000 0.449 169 D N -0.301 120.140 120.400 0.069 0.000 2.144 169 D HA -0.110 4.583 4.640 0.088 0.000 0.199 169 D C 1.939 178.256 176.300 0.028 0.000 0.984 169 D CA 0.754 54.785 54.000 0.052 0.000 0.834 169 D CB -0.147 40.702 40.800 0.080 0.000 0.955 169 D HN 0.030 nan 8.370 nan 0.000 0.465 170 V N 0.735 120.687 119.914 0.063 0.000 2.307 170 V HA -0.206 3.967 4.120 0.088 0.000 0.245 170 V C 2.451 178.572 176.094 0.046 0.000 1.045 170 V CA 1.680 64.017 62.300 0.061 0.000 1.024 170 V CB -0.576 31.317 31.823 0.118 0.000 0.651 170 V HN 0.135 nan 8.190 nan 0.000 0.449 171 S N 0.035 115.762 115.700 0.045 0.000 2.382 171 S HA -0.111 4.411 4.470 0.088 0.000 0.228 171 S C 1.948 176.563 174.600 0.024 0.000 1.027 171 S CA 1.214 59.434 58.200 0.034 0.000 0.991 171 S CB -0.284 62.934 63.200 0.031 0.000 0.823 171 S HN 0.376 nan 8.310 nan 0.000 0.469 172 I N 1.853 122.437 120.570 0.023 0.000 2.226 172 I HA -0.129 4.094 4.170 0.088 0.000 0.245 172 I C 2.060 178.186 176.117 0.015 0.000 1.100 172 I CA 1.170 62.480 61.300 0.016 0.000 1.374 172 I CB -1.104 36.905 38.000 0.016 0.000 1.057 172 I HN 0.261 nan 8.210 nan 0.000 0.413 173 I N 0.236 120.817 120.570 0.018 0.000 2.252 173 I HA -0.180 4.043 4.170 0.088 0.000 0.245 173 I C 2.762 178.890 176.117 0.017 0.000 1.102 173 I CA 1.022 62.338 61.300 0.026 0.000 1.385 173 I CB -1.284 36.741 38.000 0.042 0.000 1.064 173 I HN 0.025 nan 8.210 nan 0.000 0.414 174 V N 1.295 121.221 119.914 0.021 0.000 2.282 174 V HA -0.310 3.862 4.120 0.088 0.000 0.249 174 V C 2.816 178.913 176.094 0.005 0.000 1.057 174 V CA 2.274 64.584 62.300 0.016 0.000 1.032 174 V CB -0.855 30.982 31.823 0.023 0.000 0.645 174 V HN 0.410 nan 8.190 nan 0.000 0.447 175 R N -0.160 120.343 120.500 0.006 0.000 2.081 175 R HA -0.181 4.212 4.340 0.088 0.000 0.235 175 R C 2.570 178.866 176.300 -0.006 0.000 1.131 175 R CA 1.708 57.809 56.100 0.001 0.000 0.960 175 R CB -0.329 29.973 30.300 0.004 0.000 0.856 175 R HN 0.359 nan 8.270 nan 0.000 0.436 176 R N 0.550 121.045 120.500 -0.007 0.000 2.083 176 R HA -0.120 4.272 4.340 0.088 0.000 0.237 176 R C 2.288 178.568 176.300 -0.032 0.000 1.137 176 R CA 1.705 57.795 56.100 -0.017 0.000 0.951 176 R CB -0.312 29.980 30.300 -0.013 0.000 0.851 176 R HN 0.324 nan 8.270 nan 0.000 0.434 177 L N -0.155 121.046 121.223 -0.037 0.000 2.141 177 L HA -0.122 4.271 4.340 0.088 0.000 0.209 177 L C 2.670 179.518 176.870 -0.036 0.000 1.094 177 L CA 1.038 55.847 54.840 -0.052 0.000 0.763 177 L CB -0.381 41.644 42.059 -0.056 0.000 0.908 177 L HN 0.186 nan 8.230 nan 0.000 0.437 178 R N 0.122 120.609 120.500 -0.022 0.000 2.073 178 R HA -0.160 4.232 4.340 0.088 0.000 0.234 178 R C 2.160 178.449 176.300 -0.018 0.000 1.134 178 R CA 1.405 57.495 56.100 -0.017 0.000 0.952 178 R CB -0.250 30.045 30.300 -0.009 0.000 0.850 178 R HN 0.517 nan 8.270 nan 0.000 0.433 179 Q N -0.074 119.715 119.800 -0.019 0.000 2.432 179 Q HA 0.055 4.447 4.340 0.088 0.000 0.205 179 Q C 0.524 176.510 176.000 -0.024 0.000 0.945 179 Q CA 0.150 55.942 55.803 -0.018 0.000 0.924 179 Q CB 0.422 29.150 28.738 -0.016 0.000 1.016 179 Q HN -0.005 nan 8.270 nan 0.000 0.503 180 S N 0.762 116.443 115.700 -0.032 0.000 2.513 180 S HA 0.187 4.709 4.470 0.088 0.000 0.276 180 S C 0.098 174.674 174.600 -0.040 0.000 1.254 180 S CA -0.545 57.631 58.200 -0.040 0.000 1.053 180 S CB 0.540 63.706 63.200 -0.057 0.000 0.958 180 S HN 0.136 nan 8.310 nan 0.000 0.491 181 N N 2.309 120.987 118.700 -0.036 0.000 2.320 181 N HA 0.181 4.973 4.740 0.088 0.000 0.237 181 N C -0.536 174.950 175.510 -0.040 0.000 1.129 181 N CA -0.127 52.903 53.050 -0.034 0.000 0.854 181 N CB 0.765 39.237 38.487 -0.024 0.000 1.083 181 N HN 0.494 nan 8.380 nan 0.000 0.504 182 V N -1.571 118.312 119.914 -0.053 0.000 2.547 182 V HA 0.568 4.741 4.120 0.088 0.000 0.299 182 V C 0.071 176.117 176.094 -0.079 0.000 1.040 182 V CA -1.004 61.259 62.300 -0.062 0.000 0.913 182 V CB 1.609 33.393 31.823 -0.066 0.000 0.992 182 V HN -0.118 nan 8.190 nan 0.000 0.449 183 I N 4.693 125.215 120.570 -0.080 0.000 2.395 183 I HA 0.330 4.553 4.170 0.088 0.000 0.289 183 I C 0.468 176.514 176.117 -0.119 0.000 1.023 183 I CA -0.556 60.691 61.300 -0.088 0.000 1.350 183 I CB 1.121 39.074 38.000 -0.078 0.000 1.409 183 I HN 0.631 nan 8.210 nan 0.000 0.507 184 L N 8.061 129.213 121.223 -0.119 0.000 2.525 184 L HA 0.100 4.492 4.340 0.088 0.000 0.278 184 L C -1.483 175.287 176.870 -0.167 0.000 1.218 184 L CA -1.159 53.608 54.840 -0.122 0.000 0.878 184 L CB -0.225 41.802 42.059 -0.054 0.000 1.127 184 L HN 0.431 nan 8.230 nan 0.000 0.492 185 P HA -0.023 nan 4.420 nan 0.000 0.273 185 P C -0.680 176.266 177.300 -0.590 0.000 1.250 185 P CA -0.480 62.211 63.100 -0.683 0.000 0.793 185 P CB 0.516 31.462 31.700 -1.256 0.000 1.011 186 N N 0.342 118.678 118.700 -0.607 0.000 3.124 186 N HA 0.087 4.880 4.740 0.088 0.000 0.284 186 N C 0.684 176.174 175.510 -0.033 0.000 1.209 186 N CA -0.216 52.707 53.050 -0.212 0.000 1.149 186 N CB -1.141 37.287 38.487 -0.099 0.000 1.434 186 N HN 0.215 nan 8.380 nan 0.000 0.529 187 F N 0.894 120.905 119.950 0.102 0.000 2.171 187 F HA -0.096 4.483 4.527 0.087 0.000 0.300 187 F C 2.292 178.160 175.800 0.113 0.000 1.090 187 F CA 0.939 59.035 58.000 0.160 0.000 1.293 187 F CB 0.105 39.130 39.000 0.042 0.000 1.013 187 F HN 0.333 nan 8.300 nan 0.000 0.486 188 K N 0.525 121.085 120.400 0.266 0.000 2.209 188 K HA -0.095 4.278 4.320 0.088 0.000 0.204 188 K C 1.865 178.528 176.600 0.105 0.000 1.048 188 K CA 1.007 57.392 56.287 0.164 0.000 0.940 188 K CB -0.200 32.376 32.500 0.126 0.000 0.729 188 K HN 0.231 nan 8.250 nan 0.000 0.451 189 A N 0.804 123.686 122.820 0.104 0.000 2.259 189 A HA 0.165 4.538 4.320 0.088 0.000 0.208 189 A C 0.674 178.287 177.584 0.048 0.000 1.201 189 A CA -0.015 52.066 52.037 0.073 0.000 0.824 189 A CB -0.152 18.896 19.000 0.081 0.000 0.838 189 A HN 0.145 nan 8.150 nan 0.000 0.485 190 L N 0.000 121.230 121.223 0.012 0.000 2.949 190 L HA 0.000 4.393 4.340 0.088 0.000 0.249 190 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 190 L CB 0.000 41.913 42.059 -0.242 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502