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 1jd2_1_Y DATA FIRST_RESID 9 DATA SEQUENCE DRGVSTFSPE GRLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALREXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN ESXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE NAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.278 176.300 -0.037 0.000 2.045 9 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 9 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 10 R N 0.405 120.873 120.500 -0.053 0.000 2.535 10 R HA 0.595 4.935 4.340 -0.000 0.000 0.274 10 R C 0.147 176.405 176.300 -0.070 0.000 1.090 10 R CA -0.179 55.882 56.100 -0.064 0.000 0.930 10 R CB 1.634 31.870 30.300 -0.106 0.000 1.223 10 R HN 0.407 nan 8.270 nan 0.000 0.441 11 G N 0.832 109.603 108.800 -0.047 0.000 2.855 11 G HA2 0.046 4.006 3.960 -0.000 0.000 0.248 11 G HA3 0.046 4.006 3.960 -0.000 0.000 0.248 11 G C 0.986 175.849 174.900 -0.062 0.000 1.243 11 G CA 0.173 45.245 45.100 -0.046 0.000 0.881 11 G HN 0.474 nan 8.290 nan 0.000 0.598 12 V N -2.805 117.071 119.914 -0.063 0.000 2.949 12 V HA 0.134 4.254 4.120 -0.000 0.000 0.245 12 V C 1.747 177.784 176.094 -0.094 0.000 1.086 12 V CA 1.460 63.714 62.300 -0.076 0.000 1.097 12 V CB 0.046 31.826 31.823 -0.072 0.000 0.762 12 V HN 0.702 nan 8.190 nan 0.000 0.470 13 S N 0.771 116.407 115.700 -0.107 0.000 2.519 13 S HA 0.345 4.815 4.470 -0.000 0.000 0.245 13 S C 0.365 174.838 174.600 -0.210 0.000 1.152 13 S CA -0.241 57.855 58.200 -0.173 0.000 1.175 13 S CB -0.668 62.439 63.200 -0.154 0.000 0.829 13 S HN 0.545 nan 8.310 nan 0.000 0.472 14 T N 2.332 116.818 114.554 -0.113 0.000 2.907 14 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 14 T C -0.539 174.143 174.700 -0.031 0.000 1.004 14 T CA -0.260 61.831 62.100 -0.016 0.000 1.063 14 T CB 0.421 69.367 68.868 0.128 0.000 0.992 14 T HN 0.257 nan 8.240 nan 0.000 0.483 15 F N 2.221 122.187 119.950 0.026 0.000 2.399 15 F HA 0.452 4.979 4.527 -0.000 0.000 0.334 15 F C 1.227 176.899 175.800 -0.212 0.000 1.097 15 F CA -1.032 56.895 58.000 -0.122 0.000 1.076 15 F CB 1.174 40.124 39.000 -0.083 0.000 1.162 15 F HN 0.593 nan 8.300 nan 0.000 0.495 16 S N 3.056 118.564 115.700 -0.319 0.000 2.632 16 S HA 0.382 4.852 4.470 -0.000 0.000 0.267 16 S C -2.051 172.477 174.600 -0.120 0.000 1.276 16 S CA -1.075 56.835 58.200 -0.484 0.000 0.998 16 S CB 1.405 64.107 63.200 -0.830 0.000 0.953 16 S HN 0.386 nan 8.310 nan 0.000 0.547 17 P HA 0.026 nan 4.420 nan 0.000 0.222 17 P C 0.580 177.846 177.300 -0.057 0.000 1.147 17 P CA 0.863 63.954 63.100 -0.015 0.000 0.790 17 P CB 0.010 31.726 31.700 0.026 0.000 0.780 18 E N -1.317 118.836 120.200 -0.078 0.000 2.482 18 E HA 0.168 4.518 4.350 -0.000 0.000 0.196 18 E C 1.414 177.943 176.600 -0.117 0.000 1.047 18 E CA 0.753 57.106 56.400 -0.078 0.000 0.869 18 E CB -0.859 28.806 29.700 -0.059 0.000 0.836 18 E HN 0.146 nan 8.360 nan 0.000 0.520 19 G N 0.821 109.520 108.800 -0.168 0.000 2.132 19 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.228 19 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.228 19 G C 0.011 174.794 174.900 -0.194 0.000 1.000 19 G CA 0.041 44.968 45.100 -0.289 0.000 0.693 19 G HN 0.187 nan 8.290 nan 0.000 0.515 20 R N -1.152 119.322 120.500 -0.044 0.000 2.832 20 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 20 R C 0.044 176.403 176.300 0.098 0.000 0.996 20 R CA -1.028 55.108 56.100 0.060 0.000 0.977 20 R CB 1.303 31.581 30.300 -0.036 0.000 1.168 20 R HN 0.127 nan 8.270 nan 0.000 0.482 21 L N 2.742 124.001 121.223 0.061 0.000 2.278 21 L HA 0.204 4.544 4.340 -0.000 0.000 0.287 21 L C 0.875 177.638 176.870 -0.178 0.000 1.072 21 L CA -0.080 54.673 54.840 -0.145 0.000 0.819 21 L CB 0.274 42.233 42.059 -0.167 0.000 1.176 21 L HN 0.638 nan 8.230 nan 0.000 0.435 22 F N 0.818 120.625 119.950 -0.238 0.000 2.005 22 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 22 F C 2.400 177.849 175.800 -0.585 0.000 1.175 22 F CA 1.408 59.086 58.000 -0.538 0.000 1.192 22 F CB -0.181 38.421 39.000 -0.664 0.000 0.953 22 F HN 0.593 nan 8.300 nan 0.000 0.504 23 Q N 0.319 119.985 119.800 -0.224 0.000 2.182 23 Q HA -0.222 4.118 4.340 -0.000 0.000 0.213 23 Q C 2.387 178.379 176.000 -0.012 0.000 1.000 23 Q CA 1.813 57.546 55.803 -0.116 0.000 0.889 23 Q CB -1.233 27.456 28.738 -0.082 0.000 0.932 23 Q HN 0.365 nan 8.270 nan 0.000 0.415 24 V N 1.326 121.225 119.914 -0.025 0.000 2.244 24 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 24 V C 2.335 178.482 176.094 0.088 0.000 1.042 24 V CA 1.843 64.160 62.300 0.028 0.000 1.006 24 V CB -0.504 31.327 31.823 0.013 0.000 0.641 24 V HN 0.291 nan 8.190 nan 0.000 0.446 25 E N -0.379 119.875 120.200 0.091 0.000 2.070 25 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 25 E C 2.206 178.983 176.600 0.296 0.000 1.004 25 E CA 1.666 58.168 56.400 0.171 0.000 0.805 25 E CB -0.560 29.243 29.700 0.172 0.000 0.744 25 E HN 0.645 nan 8.360 nan 0.000 0.451 26 Y N 1.349 121.711 120.300 0.103 0.000 2.114 26 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 26 Y C 2.878 178.818 175.900 0.066 0.000 1.165 26 Y CA 1.004 59.158 58.100 0.089 0.000 1.148 26 Y CB -1.308 37.207 38.460 0.092 0.000 0.972 26 Y HN 0.036 nan 8.280 nan 0.000 0.504 27 S N -0.149 115.693 115.700 0.237 0.000 2.365 27 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 27 S C 2.123 176.801 174.600 0.131 0.000 1.039 27 S CA 1.226 59.517 58.200 0.152 0.000 1.033 27 S CB -0.487 62.784 63.200 0.117 0.000 0.887 27 S HN 0.235 nan 8.310 nan 0.000 0.447 28 L N 2.141 123.444 121.223 0.134 0.000 2.089 28 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 28 L C 2.693 179.622 176.870 0.098 0.000 1.079 28 L CA 1.782 56.693 54.840 0.118 0.000 0.758 28 L CB -1.423 40.708 42.059 0.119 0.000 0.891 28 L HN 0.381 nan 8.230 nan 0.000 0.433 29 E N -0.659 119.599 120.200 0.098 0.000 2.051 29 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 29 E C 2.276 178.907 176.600 0.051 0.000 0.991 29 E CA 1.341 57.778 56.400 0.062 0.000 0.799 29 E CB -0.329 29.395 29.700 0.040 0.000 0.748 29 E HN 0.454 nan 8.360 nan 0.000 0.449 30 A N 1.070 123.927 122.820 0.061 0.000 2.032 30 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 30 A C 2.307 179.923 177.584 0.053 0.000 1.165 30 A CA 1.121 53.189 52.037 0.052 0.000 0.645 30 A CB -0.659 18.379 19.000 0.063 0.000 0.807 30 A HN 0.196 nan 8.150 nan 0.000 0.453 31 I N -0.615 119.995 120.570 0.066 0.000 2.252 31 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 31 I C 2.209 178.353 176.117 0.046 0.000 1.102 31 I CA 1.427 62.766 61.300 0.065 0.000 1.385 31 I CB -0.157 37.896 38.000 0.088 0.000 1.064 31 I HN 0.274 nan 8.210 nan 0.000 0.414 32 K N 0.490 120.915 120.400 0.041 0.000 2.362 32 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 32 K C 1.755 178.364 176.600 0.016 0.000 1.045 32 K CA 1.063 57.364 56.287 0.024 0.000 0.936 32 K CB -0.135 32.378 32.500 0.021 0.000 0.747 32 K HN 0.410 nan 8.250 nan 0.000 0.467 33 L N -0.016 121.218 121.223 0.019 0.000 2.341 33 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 33 L C 1.464 178.342 176.870 0.014 0.000 1.115 33 L CA -0.053 54.795 54.840 0.014 0.000 0.820 33 L CB -0.665 41.403 42.059 0.015 0.000 0.944 33 L HN 0.107 nan 8.230 nan 0.000 0.452 34 G N 0.017 108.828 108.800 0.019 0.000 2.599 34 G HA2 0.216 4.176 3.960 -0.000 0.000 0.264 34 G HA3 0.216 4.176 3.960 -0.000 0.000 0.264 34 G C -0.042 174.865 174.900 0.010 0.000 1.200 34 G CA -0.347 44.764 45.100 0.018 0.000 0.896 34 G HN 0.124 nan 8.290 nan 0.000 0.536 35 S N -0.273 115.432 115.700 0.009 0.000 2.560 35 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 35 S C 0.851 175.450 174.600 -0.001 0.000 1.327 35 S CA -0.232 57.970 58.200 0.003 0.000 1.055 35 S CB 0.655 63.857 63.200 0.004 0.000 0.868 35 S HN 0.677 nan 8.310 nan 0.000 0.506 36 T N 2.598 117.147 114.554 -0.009 0.000 2.903 36 T HA 0.455 4.805 4.350 -0.000 0.000 0.314 36 T C 0.183 174.872 174.700 -0.019 0.000 1.078 36 T CA -0.199 61.889 62.100 -0.019 0.000 1.114 36 T CB 0.456 69.307 68.868 -0.027 0.000 0.987 36 T HN 0.809 nan 8.240 nan 0.000 0.548 37 A N 2.423 125.227 122.820 -0.028 0.000 2.427 37 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 37 A C -0.937 176.619 177.584 -0.047 0.000 1.036 37 A CA -0.768 51.255 52.037 -0.024 0.000 0.701 37 A CB 1.022 20.021 19.000 -0.003 0.000 1.250 37 A HN 0.780 nan 8.150 nan 0.000 0.412 38 I N 1.071 121.613 120.570 -0.047 0.000 2.802 38 I HA 0.775 4.945 4.170 -0.000 0.000 0.298 38 I C 0.325 176.411 176.117 -0.052 0.000 1.176 38 I CA -0.727 60.534 61.300 -0.065 0.000 1.025 38 I CB 2.883 40.842 38.000 -0.069 0.000 1.243 38 I HN 0.852 nan 8.210 nan 0.000 0.424 39 G N 4.561 113.328 108.800 -0.055 0.000 2.704 39 G HA2 0.842 4.802 3.960 -0.000 0.000 0.293 39 G HA3 0.842 4.802 3.960 -0.000 0.000 0.293 39 G C -1.578 173.301 174.900 -0.036 0.000 1.421 39 G CA -0.493 44.587 45.100 -0.034 0.000 0.870 39 G HN 0.485 nan 8.290 nan 0.000 0.492 40 I N -0.162 120.391 120.570 -0.027 0.000 2.802 40 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 40 I C -0.079 176.030 176.117 -0.014 0.000 1.176 40 I CA -1.256 60.029 61.300 -0.024 0.000 1.025 40 I CB 2.687 40.663 38.000 -0.040 0.000 1.243 40 I HN 0.662 nan 8.210 nan 0.000 0.424 41 A N 3.061 125.881 122.820 -0.001 0.000 2.293 41 A HA 0.702 5.022 4.320 -0.000 0.000 0.312 41 A C 0.068 177.639 177.584 -0.022 0.000 1.309 41 A CA -0.379 51.662 52.037 0.007 0.000 0.839 41 A CB 0.474 19.506 19.000 0.053 0.000 1.155 41 A HN 0.830 nan 8.150 nan 0.000 0.501 42 T N -0.244 114.251 114.554 -0.098 0.000 2.990 42 T HA 0.438 4.787 4.350 -0.000 0.000 0.296 42 T C 0.633 175.261 174.700 -0.120 0.000 1.189 42 T CA -0.016 62.017 62.100 -0.112 0.000 0.938 42 T CB 0.516 69.291 68.868 -0.155 0.000 1.994 42 T HN 0.385 nan 8.240 nan 0.000 0.584 43 K N -0.146 120.181 120.400 -0.121 0.000 2.438 43 K HA 0.289 4.609 4.320 -0.000 0.000 0.205 43 K C 0.729 177.262 176.600 -0.110 0.000 1.033 43 K CA 0.010 56.290 56.287 -0.013 0.000 1.089 43 K CB 0.639 33.167 32.500 0.048 0.000 0.857 43 K HN 0.570 nan 8.250 nan 0.000 0.522 44 E N 0.304 120.286 120.200 -0.364 0.000 2.676 44 E HA 0.167 4.517 4.350 -0.000 0.000 0.222 44 E C 0.174 176.381 176.600 -0.657 0.000 0.968 44 E CA -0.347 55.856 56.400 -0.329 0.000 1.090 44 E CB 1.593 31.203 29.700 -0.150 0.000 1.066 44 E HN 0.306 nan 8.360 nan 0.000 0.496 45 G N 0.183 108.183 108.800 -1.333 0.000 2.369 45 G HA2 0.066 4.026 3.960 -0.000 0.000 0.295 45 G HA3 0.066 4.026 3.960 -0.000 0.000 0.295 45 G C -1.575 173.041 174.900 -0.473 0.000 1.298 45 G CA -0.839 43.643 45.100 -1.031 0.000 0.940 45 G HN -0.021 nan 8.290 nan 0.000 0.536 46 V N -0.525 119.313 119.914 -0.127 0.000 2.789 46 V HA 0.773 4.893 4.120 -0.000 0.000 0.311 46 V C -0.054 176.030 176.094 -0.015 0.000 1.073 46 V CA -0.721 61.569 62.300 -0.017 0.000 0.921 46 V CB 1.819 33.709 31.823 0.112 0.000 1.009 46 V HN 0.993 nan 8.190 nan 0.000 0.426 47 V N 4.823 124.712 119.914 -0.042 0.000 2.769 47 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 47 V C -0.969 175.081 176.094 -0.072 0.000 1.061 47 V CA -0.705 61.540 62.300 -0.091 0.000 0.931 47 V CB 1.890 33.638 31.823 -0.126 0.000 1.010 47 V HN 0.581 nan 8.190 nan 0.000 0.433 48 L N 2.600 123.758 121.223 -0.108 0.000 2.408 48 L HA 0.944 5.284 4.340 -0.000 0.000 0.268 48 L C 0.249 177.049 176.870 -0.116 0.000 0.986 48 L CA 0.132 54.933 54.840 -0.065 0.000 0.820 48 L CB 2.072 44.140 42.059 0.016 0.000 1.303 48 L HN 0.880 nan 8.230 nan 0.000 0.411 49 G N 1.200 109.951 108.800 -0.082 0.000 2.659 49 G HA2 0.763 4.723 3.960 -0.000 0.000 0.296 49 G HA3 0.763 4.723 3.960 -0.000 0.000 0.296 49 G C -1.660 173.212 174.900 -0.047 0.000 1.369 49 G CA -0.546 44.502 45.100 -0.086 0.000 0.937 49 G HN 0.704 nan 8.290 nan 0.000 0.485 50 V N -1.880 118.012 119.914 -0.036 0.000 3.087 50 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 50 V C -0.586 175.499 176.094 -0.016 0.000 1.187 50 V CA -1.188 61.101 62.300 -0.019 0.000 0.999 50 V CB 1.863 33.684 31.823 -0.003 0.000 1.049 50 V HN 0.916 nan 8.190 nan 0.000 0.431 51 E N 1.458 121.651 120.200 -0.012 0.000 2.259 51 E HA 0.350 4.699 4.350 -0.000 0.000 0.281 51 E C 0.103 176.701 176.600 -0.002 0.000 1.027 51 E CA -0.632 55.763 56.400 -0.009 0.000 0.838 51 E CB 1.816 31.511 29.700 -0.010 0.000 1.066 51 E HN 0.699 nan 8.360 nan 0.000 0.401 52 K N 2.589 122.988 120.400 -0.000 0.000 2.007 52 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 52 K C 0.241 176.843 176.600 0.004 0.000 1.047 52 K CA 0.892 57.182 56.287 0.004 0.000 0.937 52 K CB -0.131 32.372 32.500 0.005 0.000 0.718 52 K HN 0.663 nan 8.250 nan 0.000 0.438 53 R N -0.332 120.170 120.500 0.002 0.000 3.076 53 R HA -0.180 4.160 4.340 -0.000 0.000 0.261 53 R C -1.358 174.945 176.300 0.005 0.000 0.930 53 R CA 0.235 56.337 56.100 0.003 0.000 0.649 53 R CB -1.718 28.584 30.300 0.003 0.000 1.350 53 R HN 0.273 nan 8.270 nan 0.000 0.453 54 A N 2.013 124.836 122.820 0.005 0.000 2.454 54 A HA 0.210 4.530 4.320 -0.000 0.000 0.260 54 A C 1.588 179.175 177.584 0.005 0.000 1.106 54 A CA 0.338 52.379 52.037 0.006 0.000 0.780 54 A CB 0.557 19.560 19.000 0.005 0.000 1.044 54 A HN 0.685 nan 8.150 nan 0.000 0.498 55 T N -0.283 114.274 114.554 0.006 0.000 3.155 55 T HA 0.211 4.561 4.350 -0.000 0.000 0.264 55 T C 0.622 175.325 174.700 0.004 0.000 1.160 55 T CA 0.851 62.953 62.100 0.005 0.000 1.075 55 T CB -0.628 68.244 68.868 0.006 0.000 0.921 55 T HN 1.656 nan 8.240 nan 0.000 0.533 56 S N 0.598 116.300 115.700 0.004 0.000 2.627 56 S HA 0.467 4.937 4.470 -0.000 0.000 0.268 56 S C -2.925 171.677 174.600 0.004 0.000 1.130 56 S CA -0.846 57.356 58.200 0.004 0.000 0.819 56 S CB 1.415 64.617 63.200 0.004 0.000 1.100 56 S HN 0.009 nan 8.310 nan 0.000 0.465 57 P HA 0.347 nan 4.420 nan 0.000 0.261 57 P C 0.824 178.126 177.300 0.004 0.000 1.352 57 P CA -0.076 63.026 63.100 0.004 0.000 0.891 57 P CB 0.021 31.723 31.700 0.003 0.000 1.383 58 L N -0.979 120.246 121.223 0.004 0.000 2.416 58 L HA 0.137 4.477 4.340 -0.000 0.000 0.216 58 L C 1.357 178.230 176.870 0.006 0.000 1.098 58 L CA -0.045 54.797 54.840 0.005 0.000 0.840 58 L CB 0.015 42.077 42.059 0.005 0.000 0.981 58 L HN 0.074 nan 8.230 nan 0.000 0.462 59 L N 1.585 122.811 121.223 0.006 0.000 2.467 59 L HA 0.033 4.373 4.340 -0.000 0.000 0.270 59 L C 0.084 176.958 176.870 0.008 0.000 1.205 59 L CA 0.700 55.544 54.840 0.007 0.000 0.828 59 L CB 0.632 42.696 42.059 0.008 0.000 1.101 59 L HN 0.231 nan 8.230 nan 0.000 0.479 60 E N 2.547 122.752 120.200 0.009 0.000 2.042 60 E HA 0.092 4.442 4.350 -0.000 0.000 0.260 60 E C 1.282 177.889 176.600 0.011 0.000 0.975 60 E CA 0.072 56.478 56.400 0.010 0.000 0.799 60 E CB 0.590 30.297 29.700 0.010 0.000 1.131 60 E HN 0.750 nan 8.360 nan 0.000 0.423 61 S N 3.361 119.068 115.700 0.011 0.000 2.426 61 S HA -0.367 4.103 4.470 -0.000 0.000 0.253 61 S C 1.498 176.107 174.600 0.015 0.000 1.104 61 S CA 2.311 60.518 58.200 0.012 0.000 1.158 61 S CB -0.616 62.590 63.200 0.010 0.000 1.043 61 S HN 0.645 nan 8.310 nan 0.000 0.443 62 D N 2.306 122.715 120.400 0.016 0.000 2.265 62 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 62 D C 1.759 178.072 176.300 0.022 0.000 0.977 62 D CA 1.165 55.177 54.000 0.020 0.000 0.871 62 D CB -0.848 39.964 40.800 0.020 0.000 0.925 62 D HN 0.695 nan 8.370 nan 0.000 0.485 63 S N -0.411 115.301 115.700 0.019 0.000 2.701 63 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 63 S C 0.534 175.146 174.600 0.020 0.000 0.954 63 S CA -0.689 57.522 58.200 0.019 0.000 0.936 63 S CB -0.862 62.348 63.200 0.016 0.000 0.777 63 S HN 0.259 nan 8.310 nan 0.000 0.518 64 I N 2.212 122.795 120.570 0.021 0.000 2.306 64 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 64 I C -0.059 176.073 176.117 0.026 0.000 1.036 64 I CA -0.247 61.065 61.300 0.020 0.000 1.221 64 I CB 1.100 39.110 38.000 0.017 0.000 1.385 64 I HN 0.236 nan 8.210 nan 0.000 0.472 65 E N 6.935 127.150 120.200 0.026 0.000 1.924 65 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 65 E C 0.178 176.796 176.600 0.031 0.000 1.088 65 E CA -0.059 56.361 56.400 0.033 0.000 0.909 65 E CB 0.654 30.372 29.700 0.030 0.000 1.112 65 E HN 0.472 nan 8.360 nan 0.000 0.425 66 K N 2.009 122.430 120.400 0.035 0.000 2.387 66 K HA 0.301 4.621 4.320 -0.000 0.000 0.203 66 K C 0.059 176.686 176.600 0.046 0.000 1.030 66 K CA 0.172 56.478 56.287 0.031 0.000 1.099 66 K CB 0.770 33.284 32.500 0.023 0.000 0.863 66 K HN 0.345 nan 8.250 nan 0.000 0.529 67 I N 1.459 122.073 120.570 0.073 0.000 2.569 67 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 67 I C -0.802 175.406 176.117 0.152 0.000 1.088 67 I CA -1.313 60.065 61.300 0.129 0.000 1.047 67 I CB 2.218 40.323 38.000 0.175 0.000 1.237 67 I HN -0.297 nan 8.210 nan 0.000 0.421 68 V N 1.283 121.254 119.914 0.094 0.000 3.007 68 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 68 V C -0.626 175.271 176.094 -0.329 0.000 1.120 68 V CA -0.838 61.456 62.300 -0.009 0.000 0.980 68 V CB 1.961 33.757 31.823 -0.046 0.000 1.033 68 V HN 0.841 nan 8.190 nan 0.000 0.429 69 E N 1.182 121.138 120.200 -0.405 0.000 2.259 69 E HA 0.482 4.832 4.350 -0.000 0.000 0.281 69 E C -0.112 176.251 176.600 -0.396 0.000 1.027 69 E CA -0.401 55.543 56.400 -0.761 0.000 0.838 69 E CB 1.591 31.072 29.700 -0.365 0.000 1.066 69 E HN 0.767 nan 8.360 nan 0.000 0.401 70 I N 2.577 122.902 120.570 -0.409 0.000 3.339 70 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 70 I C 0.251 176.266 176.117 -0.169 0.000 1.201 70 I CA 0.183 61.339 61.300 -0.240 0.000 1.434 70 I CB 0.517 38.376 38.000 -0.235 0.000 1.152 70 I HN 0.542 nan 8.210 nan 0.000 0.443 71 D N -1.492 118.805 120.400 -0.173 0.000 2.694 71 D HA 0.168 4.808 4.640 -0.000 0.000 0.260 71 D C 0.438 176.764 176.300 0.043 0.000 1.250 71 D CA -0.603 53.386 54.000 -0.018 0.000 0.763 71 D CB 1.174 42.026 40.800 0.087 0.000 1.311 71 D HN -0.256 nan 8.370 nan 0.000 0.420 72 R N -0.284 120.304 120.500 0.147 0.000 2.211 72 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 72 R C 0.949 177.406 176.300 0.262 0.000 1.144 72 R CA 1.545 57.756 56.100 0.185 0.000 0.992 72 R CB -0.201 30.189 30.300 0.151 0.000 0.869 72 R HN 0.481 nan 8.270 nan 0.000 0.462 73 H N -2.149 116.962 119.070 0.067 0.000 2.486 73 H HA 0.360 4.916 4.556 -0.000 0.000 0.284 73 H C -0.231 175.146 175.328 0.081 0.000 1.103 73 H CA -0.371 55.736 56.048 0.099 0.000 1.089 73 H CB -0.096 29.713 29.762 0.078 0.000 1.603 73 H HN 0.038 nan 8.280 nan 0.000 0.557 74 I N 0.467 120.914 120.570 -0.205 0.000 2.710 74 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 74 I C -0.480 175.424 176.117 -0.354 0.000 1.318 74 I CA -0.775 60.361 61.300 -0.273 0.000 1.045 74 I CB 2.511 40.261 38.000 -0.417 0.000 1.307 74 I HN 0.329 nan 8.210 nan 0.000 0.424 75 G N 3.378 111.997 108.800 -0.302 0.000 2.733 75 G HA2 0.788 4.748 3.960 -0.000 0.000 0.288 75 G HA3 0.788 4.748 3.960 -0.000 0.000 0.288 75 G C -1.446 173.351 174.900 -0.172 0.000 1.373 75 G CA -0.626 44.065 45.100 -0.683 0.000 0.895 75 G HN 0.882 nan 8.290 nan 0.000 0.479 76 C N -1.502 117.737 119.300 -0.103 0.000 3.318 76 C HA 0.967 5.427 4.460 -0.000 0.000 0.322 76 C C -0.422 174.605 174.990 0.060 0.000 1.398 76 C CA -0.089 58.933 59.018 0.008 0.000 1.339 76 C CB 1.043 28.757 27.740 -0.044 0.000 1.668 76 C HN 1.867 nan 8.230 nan 0.000 0.462 77 A N 2.629 125.486 122.820 0.062 0.000 2.393 77 A HA 0.875 5.195 4.320 -0.000 0.000 0.306 77 A C -0.541 177.069 177.584 0.044 0.000 1.050 77 A CA -0.543 51.529 52.037 0.058 0.000 0.724 77 A CB 1.210 20.246 19.000 0.060 0.000 1.248 77 A HN 1.542 nan 8.150 nan 0.000 0.424 78 M N 0.526 120.144 119.600 0.031 0.000 2.644 78 M HA 0.864 5.344 4.480 -0.000 0.000 0.316 78 M C -0.281 176.037 176.300 0.031 0.000 1.200 78 M CA -0.608 54.706 55.300 0.025 0.000 0.944 78 M CB 2.084 34.687 32.600 0.005 0.000 1.691 78 M HN 0.591 nan 8.290 nan 0.000 0.471 79 S N 0.425 116.148 115.700 0.039 0.000 2.592 79 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 79 S C -0.446 174.182 174.600 0.047 0.000 1.169 79 S CA 0.480 58.704 58.200 0.039 0.000 0.958 79 S CB 1.175 64.401 63.200 0.043 0.000 1.095 79 S HN 1.634 nan 8.310 nan 0.000 0.471 80 G N 3.285 112.109 108.800 0.039 0.000 2.317 80 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.196 80 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.196 80 G C -1.137 173.788 174.900 0.041 0.000 1.255 80 G CA -0.502 44.625 45.100 0.046 0.000 1.243 80 G HN 1.009 nan 8.290 nan 0.000 0.535 81 L N 2.868 124.121 121.223 0.051 0.000 2.382 81 L HA 0.195 4.535 4.340 -0.000 0.000 0.259 81 L C 2.446 179.341 176.870 0.043 0.000 1.291 81 L CA 0.495 55.365 54.840 0.049 0.000 1.176 81 L CB -0.303 41.795 42.059 0.064 0.000 1.373 81 L HN 0.870 nan 8.230 nan 0.000 0.426 82 T N -1.841 112.731 114.554 0.029 0.000 2.751 82 T HA -0.357 3.993 4.350 -0.000 0.000 0.268 82 T C 1.903 176.611 174.700 0.013 0.000 1.045 82 T CA 1.412 63.522 62.100 0.017 0.000 1.142 82 T CB -0.118 68.759 68.868 0.015 0.000 0.851 82 T HN 0.591 nan 8.240 nan 0.000 0.474 83 A N 2.194 125.029 122.820 0.025 0.000 1.933 83 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 83 A C 2.089 179.694 177.584 0.034 0.000 1.175 83 A CA 1.761 53.814 52.037 0.027 0.000 0.628 83 A CB -0.846 18.174 19.000 0.034 0.000 0.814 83 A HN 0.485 nan 8.150 nan 0.000 0.444 84 D N 0.180 120.616 120.400 0.059 0.000 2.182 84 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 84 D C 1.985 178.260 176.300 -0.043 0.000 0.986 84 D CA 1.396 55.463 54.000 0.111 0.000 0.847 84 D CB -0.264 40.667 40.800 0.218 0.000 0.942 84 D HN 0.467 nan 8.370 nan 0.000 0.467 85 A N 0.504 123.268 122.820 -0.094 0.000 2.119 85 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 85 A C 1.974 179.474 177.584 -0.140 0.000 1.153 85 A CA 0.584 52.511 52.037 -0.183 0.000 0.692 85 A CB -0.118 18.810 19.000 -0.120 0.000 0.799 85 A HN -0.013 nan 8.150 nan 0.000 0.458 86 R N 0.970 121.430 120.500 -0.067 0.000 2.080 86 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 86 R C 2.553 178.826 176.300 -0.045 0.000 1.137 86 R CA 1.943 58.018 56.100 -0.040 0.000 0.943 86 R CB -1.538 28.758 30.300 -0.007 0.000 0.846 86 R HN 0.719 nan 8.270 nan 0.000 0.431 87 S N 0.683 116.364 115.700 -0.031 0.000 2.382 87 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 87 S C 2.209 176.776 174.600 -0.056 0.000 1.027 87 S CA 1.312 59.512 58.200 -0.000 0.000 0.991 87 S CB -0.340 62.911 63.200 0.085 0.000 0.823 87 S HN 0.204 nan 8.310 nan 0.000 0.469 88 M N 0.729 120.202 119.600 -0.212 0.000 2.117 88 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 88 M C 2.062 178.295 176.300 -0.111 0.000 1.065 88 M CA 1.355 56.503 55.300 -0.254 0.000 1.114 88 M CB -0.599 31.713 32.600 -0.480 0.000 1.361 88 M HN 0.280 nan 8.290 nan 0.000 0.408 89 I N 0.313 120.820 120.570 -0.105 0.000 2.179 89 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 89 I C 2.388 178.478 176.117 -0.045 0.000 1.088 89 I CA 1.596 62.850 61.300 -0.076 0.000 1.357 89 I CB -1.331 36.626 38.000 -0.072 0.000 1.051 89 I HN 0.298 nan 8.210 nan 0.000 0.409 90 E N 0.958 121.144 120.200 -0.024 0.000 2.033 90 E HA -0.322 4.028 4.350 -0.000 0.000 0.199 90 E C 2.338 178.939 176.600 0.003 0.000 1.011 90 E CA 2.127 58.522 56.400 -0.008 0.000 0.815 90 E CB -0.591 29.115 29.700 0.010 0.000 0.755 90 E HN 0.588 nan 8.360 nan 0.000 0.451 91 H N -0.715 118.318 119.070 -0.061 0.000 2.457 91 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 91 H C 1.674 176.952 175.328 -0.084 0.000 1.092 91 H CA 1.776 57.787 56.048 -0.062 0.000 1.309 91 H CB -0.150 29.581 29.762 -0.052 0.000 1.382 91 H HN 0.255 nan 8.280 nan 0.000 0.535 92 A N 0.849 123.683 122.820 0.024 0.000 1.855 92 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 92 A C 2.428 179.939 177.584 -0.123 0.000 1.191 92 A CA 1.468 53.476 52.037 -0.049 0.000 0.613 92 A CB -0.409 18.550 19.000 -0.068 0.000 0.829 92 A HN 0.482 nan 8.150 nan 0.000 0.442 93 R N -0.994 119.443 120.500 -0.105 0.000 2.070 93 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 93 R C 2.346 178.581 176.300 -0.108 0.000 1.137 93 R CA 1.830 57.872 56.100 -0.097 0.000 0.945 93 R CB -1.056 29.200 30.300 -0.073 0.000 0.845 93 R HN 0.471 nan 8.270 nan 0.000 0.430 94 T N 1.094 115.572 114.554 -0.126 0.000 2.685 94 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 94 T C 1.915 176.501 174.700 -0.191 0.000 1.034 94 T CA 1.712 63.726 62.100 -0.142 0.000 1.149 94 T CB -0.332 68.445 68.868 -0.151 0.000 0.860 94 T HN 0.450 nan 8.240 nan 0.000 0.449 95 A N 0.962 123.610 122.820 -0.286 0.000 1.972 95 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 95 A C 2.582 180.083 177.584 -0.139 0.000 1.169 95 A CA 1.801 53.672 52.037 -0.277 0.000 0.635 95 A CB -0.891 17.889 19.000 -0.367 0.000 0.810 95 A HN 0.531 nan 8.150 nan 0.000 0.446 96 A N -0.728 122.028 122.820 -0.107 0.000 1.872 96 A HA 0.088 4.407 4.320 -0.000 0.000 0.214 96 A C 2.230 179.829 177.584 0.025 0.000 1.187 96 A CA 1.562 53.580 52.037 -0.031 0.000 0.614 96 A CB -0.860 18.124 19.000 -0.027 0.000 0.826 96 A HN 0.317 nan 8.150 nan 0.000 0.442 97 V N -0.320 119.590 119.914 -0.006 0.000 2.270 97 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 97 V C 2.768 178.870 176.094 0.014 0.000 1.043 97 V CA 2.529 64.836 62.300 0.012 0.000 1.014 97 V CB -1.190 30.630 31.823 -0.006 0.000 0.645 97 V HN 0.594 nan 8.190 nan 0.000 0.447 98 T N -1.155 113.370 114.554 -0.049 0.000 2.653 98 T HA -0.333 4.017 4.350 -0.000 0.000 0.268 98 T C 1.827 176.473 174.700 -0.089 0.000 1.035 98 T CA 2.417 64.438 62.100 -0.131 0.000 1.154 98 T CB -0.433 68.263 68.868 -0.286 0.000 0.862 98 T HN 0.735 nan 8.240 nan 0.000 0.441 99 H N 0.978 119.987 119.070 -0.101 0.000 2.387 99 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 99 H C 2.349 177.756 175.328 0.132 0.000 1.090 99 H CA 1.663 57.725 56.048 0.022 0.000 1.332 99 H CB -0.174 29.563 29.762 -0.043 0.000 1.386 99 H HN 0.335 nan 8.280 nan 0.000 0.516 100 N N -0.270 118.546 118.700 0.192 0.000 2.309 100 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 100 N C 1.898 177.470 175.510 0.104 0.000 1.018 100 N CA 0.850 53.986 53.050 0.143 0.000 0.876 100 N CB 0.055 38.601 38.487 0.098 0.000 0.972 100 N HN 0.372 nan 8.380 nan 0.000 0.434 101 L N 0.419 121.710 121.223 0.114 0.000 2.049 101 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 101 L C 1.663 178.635 176.870 0.171 0.000 1.074 101 L CA 1.519 56.440 54.840 0.135 0.000 0.749 101 L CB -1.138 41.027 42.059 0.176 0.000 0.907 101 L HN 0.067 nan 8.230 nan 0.000 0.439 102 Y N -1.104 119.144 120.300 -0.087 0.000 2.333 102 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 102 Y C 1.403 177.014 175.900 -0.481 0.000 1.144 102 Y CA 1.023 58.960 58.100 -0.271 0.000 1.228 102 Y CB -0.539 37.757 38.460 -0.275 0.000 0.985 102 Y HN 0.319 nan 8.280 nan 0.000 0.542 103 Y N -1.702 118.545 120.300 -0.088 0.000 2.563 103 Y HA 0.224 4.774 4.550 -0.000 0.000 0.250 103 Y C 0.305 176.164 175.900 -0.067 0.000 1.126 103 Y CA -0.729 57.293 58.100 -0.130 0.000 1.231 103 Y CB 0.275 38.563 38.460 -0.286 0.000 1.288 103 Y HN -0.076 nan 8.280 nan 0.000 0.537 104 D N 2.302 122.751 120.400 0.083 0.000 2.697 104 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 104 D C -0.362 175.977 176.300 0.066 0.000 1.152 104 D CA 1.687 55.721 54.000 0.057 0.000 0.666 104 D CB -0.672 40.146 40.800 0.029 0.000 1.037 104 D HN 0.732 nan 8.370 nan 0.000 0.423 105 E N -1.284 118.968 120.200 0.087 0.000 2.403 105 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 105 E C -1.447 175.201 176.600 0.080 0.000 1.101 105 E CA -1.169 55.271 56.400 0.066 0.000 0.856 105 E CB 0.538 30.289 29.700 0.084 0.000 1.303 105 E HN -0.101 nan 8.360 nan 0.000 0.441 106 D N 1.072 121.444 120.400 -0.047 0.000 2.372 106 D HA 0.228 4.868 4.640 -0.000 0.000 0.243 106 D C -0.172 176.099 176.300 -0.048 0.000 1.121 106 D CA -0.097 53.789 54.000 -0.189 0.000 0.898 106 D CB 1.114 41.549 40.800 -0.608 0.000 1.202 106 D HN 0.422 nan 8.370 nan 0.000 0.428 107 I N 1.511 122.080 120.570 -0.001 0.000 2.474 107 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 107 I C 0.494 176.555 176.117 -0.093 0.000 1.048 107 I CA -0.406 60.731 61.300 -0.271 0.000 1.383 107 I CB 0.330 38.111 38.000 -0.366 0.000 1.412 107 I HN 0.162 nan 8.210 nan 0.000 0.531 108 N N 4.304 122.870 118.700 -0.224 0.000 2.454 108 N HA -0.000 4.740 4.740 -0.000 0.000 0.254 108 N C 1.097 176.510 175.510 -0.162 0.000 1.228 108 N CA -0.407 52.560 53.050 -0.138 0.000 0.900 108 N CB 1.356 39.755 38.487 -0.146 0.000 1.089 108 N HN 0.479 nan 8.380 nan 0.000 0.449 109 V N 2.033 121.879 119.914 -0.113 0.000 2.343 109 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 109 V C 2.209 178.089 176.094 -0.357 0.000 1.051 109 V CA 1.650 63.850 62.300 -0.168 0.000 1.036 109 V CB -0.667 31.159 31.823 0.005 0.000 0.654 109 V HN 0.795 nan 8.190 nan 0.000 0.451 110 E N 0.756 120.771 120.200 -0.310 0.000 2.049 110 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 110 E C 2.321 178.647 176.600 -0.457 0.000 1.007 110 E CA 1.990 58.100 56.400 -0.483 0.000 0.809 110 E CB -0.143 29.509 29.700 -0.080 0.000 0.749 110 E HN 0.639 nan 8.360 nan 0.000 0.450 111 S N 1.781 117.304 115.700 -0.295 0.000 2.365 111 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 111 S C 1.919 176.331 174.600 -0.312 0.000 1.039 111 S CA 1.220 59.256 58.200 -0.275 0.000 1.033 111 S CB -0.512 62.530 63.200 -0.264 0.000 0.887 111 S HN 0.381 nan 8.310 nan 0.000 0.447 112 L N 1.963 122.992 121.223 -0.322 0.000 2.042 112 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 112 L C 2.031 178.702 176.870 -0.333 0.000 1.076 112 L CA 2.095 56.763 54.840 -0.288 0.000 0.749 112 L CB -1.914 39.983 42.059 -0.269 0.000 0.893 112 L HN 0.332 nan 8.230 nan 0.000 0.432 113 T N -0.157 114.097 114.554 -0.500 0.000 2.614 113 T HA -0.252 4.098 4.350 -0.000 0.000 0.263 113 T C 1.695 175.958 174.700 -0.727 0.000 1.055 113 T CA 1.653 63.357 62.100 -0.660 0.000 1.162 113 T CB -0.339 67.918 68.868 -1.018 0.000 0.863 113 T HN 0.293 nan 8.240 nan 0.000 0.414 114 Q N 1.311 120.588 119.800 -0.871 0.000 2.197 114 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 114 Q C 2.351 178.170 176.000 -0.302 0.000 0.993 114 Q CA 2.220 57.652 55.803 -0.619 0.000 0.883 114 Q CB -0.897 27.641 28.738 -0.333 0.000 0.916 114 Q HN 0.462 nan 8.270 nan 0.000 0.418 115 S N -1.678 113.884 115.700 -0.229 0.000 2.368 115 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 115 S C 1.783 176.353 174.600 -0.050 0.000 1.029 115 S CA 1.227 59.390 58.200 -0.062 0.000 0.988 115 S CB -0.327 62.876 63.200 0.005 0.000 0.838 115 S HN 0.326 nan 8.310 nan 0.000 0.462 116 V N 1.296 121.136 119.914 -0.122 0.000 2.295 116 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 116 V C 2.630 178.620 176.094 -0.174 0.000 1.049 116 V CA 1.885 64.086 62.300 -0.165 0.000 1.024 116 V CB -1.246 30.482 31.823 -0.158 0.000 0.648 116 V HN 0.659 nan 8.190 nan 0.000 0.447 117 C N 0.149 119.348 119.300 -0.169 0.000 2.419 117 C HA -0.125 4.335 4.460 -0.000 0.000 0.281 117 C C 2.449 177.413 174.990 -0.043 0.000 1.336 117 C CA 0.612 59.586 59.018 -0.073 0.000 1.770 117 C CB -1.179 26.537 27.740 -0.041 0.000 1.929 117 C HN 0.566 nan 8.230 nan 0.000 0.509 118 D N 0.640 120.994 120.400 -0.077 0.000 2.221 118 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 118 D C 1.956 178.216 176.300 -0.066 0.000 0.982 118 D CA 0.716 54.686 54.000 -0.050 0.000 0.857 118 D CB -0.343 40.431 40.800 -0.044 0.000 0.934 118 D HN 0.450 nan 8.370 nan 0.000 0.475 119 L N -0.228 120.921 121.223 -0.122 0.000 2.179 119 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 119 L C 2.056 178.944 176.870 0.030 0.000 1.096 119 L CA 0.640 55.419 54.840 -0.102 0.000 0.779 119 L CB -0.212 41.707 42.059 -0.233 0.000 0.922 119 L HN -0.028 nan 8.230 nan 0.000 0.443 120 A N 0.772 123.637 122.820 0.076 0.000 1.885 120 A HA -0.302 4.018 4.320 -0.000 0.000 0.215 120 A C 1.894 179.479 177.584 0.002 0.000 1.255 120 A CA 2.065 54.176 52.037 0.123 0.000 0.692 120 A CB -1.283 17.783 19.000 0.111 0.000 0.842 120 A HN 0.425 nan 8.150 nan 0.000 0.465 121 L N -0.068 121.152 121.223 -0.005 0.000 2.651 121 L HA -0.102 4.238 4.340 -0.000 0.000 0.236 121 L C 0.838 177.669 176.870 -0.066 0.000 1.173 121 L CA 0.094 54.911 54.840 -0.039 0.000 0.843 121 L CB -0.620 41.428 42.059 -0.020 0.000 0.964 121 L HN 0.307 nan 8.230 nan 0.000 0.454 122 R N 1.216 121.673 120.500 -0.071 0.000 2.543 122 R HA 0.150 4.490 4.340 -0.000 0.000 0.277 122 R C 0.462 176.693 176.300 -0.115 0.000 1.074 122 R CA -0.225 55.829 56.100 -0.077 0.000 1.076 122 R CB 0.652 30.916 30.300 -0.060 0.000 0.993 122 R HN 0.156 nan 8.270 nan 0.000 0.459 126 R N 4.030 124.516 120.500 -0.024 0.000 2.352 126 R HA 0.412 4.752 4.340 -0.000 0.000 0.304 126 R C -0.994 175.281 176.300 -0.043 0.000 1.104 126 R CA -0.963 55.117 56.100 -0.035 0.000 0.991 126 R CB 0.953 31.227 30.300 -0.043 0.000 1.140 126 R HN 0.238 nan 8.270 nan 0.000 0.540 127 L N 4.372 125.571 121.223 -0.040 0.000 2.313 127 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 127 L C -1.100 175.735 176.870 -0.058 0.000 1.028 127 L CA -0.497 54.318 54.840 -0.043 0.000 0.871 127 L CB 1.014 43.057 42.059 -0.027 0.000 1.242 127 L HN 0.855 nan 8.230 nan 0.000 0.434 128 M N 2.925 122.474 119.600 -0.084 0.000 2.298 128 M HA 0.187 4.667 4.480 -0.000 0.000 0.255 128 M C 0.464 176.689 176.300 -0.125 0.000 1.021 128 M CA -0.029 55.198 55.300 -0.122 0.000 0.968 128 M CB 2.036 34.520 32.600 -0.194 0.000 2.037 128 M HN 0.566 nan 8.290 nan 0.000 0.478 129 S N 3.707 119.347 115.700 -0.100 0.000 2.500 129 S HA 0.004 4.474 4.470 -0.000 0.000 0.239 129 S C 0.451 174.993 174.600 -0.096 0.000 0.989 129 S CA 0.783 58.933 58.200 -0.084 0.000 0.951 129 S CB -0.323 62.843 63.200 -0.056 0.000 0.759 129 S HN 0.808 nan 8.310 nan 0.000 0.523 130 R N -1.404 119.014 120.500 -0.137 0.000 2.687 130 R HA 0.564 4.904 4.340 -0.000 0.000 0.265 130 R C -3.758 172.414 176.300 -0.214 0.000 1.048 130 R CA -1.872 54.150 56.100 -0.129 0.000 0.884 130 R CB -0.209 30.045 30.300 -0.076 0.000 1.258 130 R HN -0.064 nan 8.270 nan 0.000 0.469 131 P HA 0.073 nan 4.420 nan 0.000 0.271 131 P C -0.892 176.295 177.300 -0.189 0.000 1.244 131 P CA -0.092 62.883 63.100 -0.207 0.000 0.793 131 P CB 0.291 31.953 31.700 -0.064 0.000 0.984 132 F N -0.255 119.696 119.950 0.001 0.000 2.443 132 F HA 0.304 4.831 4.527 -0.000 0.000 0.353 132 F C 1.728 177.540 175.800 0.020 0.000 1.101 132 F CA 0.045 58.048 58.000 0.006 0.000 1.226 132 F CB 0.333 39.331 39.000 -0.003 0.000 1.140 132 F HN 0.253 nan 8.300 nan 0.000 0.557 133 G N 2.758 111.691 108.800 0.221 0.000 3.939 133 G HA2 0.428 4.388 3.960 -0.000 0.000 0.268 133 G HA3 0.428 4.388 3.960 -0.000 0.000 0.268 133 G C -1.075 173.903 174.900 0.130 0.000 1.172 133 G CA -0.152 45.034 45.100 0.143 0.000 1.614 133 G HN 0.558 nan 8.290 nan 0.000 0.639 134 V N -0.656 119.342 119.914 0.140 0.000 3.177 134 V HA 0.808 4.928 4.120 -0.000 0.000 0.287 134 V C -1.424 174.719 176.094 0.082 0.000 1.465 134 V CA -0.230 62.124 62.300 0.090 0.000 1.020 134 V CB 1.817 33.668 31.823 0.047 0.000 1.152 134 V HN 0.851 nan 8.190 nan 0.000 0.448 135 A N 5.271 128.140 122.820 0.083 0.000 2.386 135 A HA 1.024 5.344 4.320 -0.000 0.000 0.308 135 A C -1.521 176.116 177.584 0.088 0.000 1.128 135 A CA -0.781 51.312 52.037 0.093 0.000 0.789 135 A CB 1.850 20.973 19.000 0.203 0.000 1.325 135 A HN 1.076 nan 8.150 nan 0.000 0.437 136 L N 0.420 121.698 121.223 0.092 0.000 2.388 136 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 136 L C -1.104 175.873 176.870 0.179 0.000 0.998 136 L CA -0.482 54.413 54.840 0.092 0.000 0.817 136 L CB 2.035 44.102 42.059 0.013 0.000 1.338 136 L HN 0.557 nan 8.230 nan 0.000 0.414 137 L N 3.564 124.877 121.223 0.150 0.000 2.296 137 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 137 L C -0.782 176.173 176.870 0.141 0.000 1.023 137 L CA -0.377 54.570 54.840 0.179 0.000 0.812 137 L CB 1.783 43.914 42.059 0.121 0.000 1.223 137 L HN 0.452 nan 8.230 nan 0.000 0.421 138 I N 3.091 123.772 120.570 0.185 0.000 2.436 138 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 138 I C -0.278 175.965 176.117 0.210 0.000 1.010 138 I CA -0.366 61.017 61.300 0.139 0.000 1.098 138 I CB 2.074 40.127 38.000 0.087 0.000 1.266 138 I HN 0.640 nan 8.210 nan 0.000 0.434 139 A N 4.255 127.171 122.820 0.160 0.000 2.515 139 A HA 1.000 5.320 4.320 -0.000 0.000 0.298 139 A C -0.505 177.177 177.584 0.164 0.000 1.059 139 A CA -0.393 51.764 52.037 0.201 0.000 0.698 139 A CB 1.974 21.089 19.000 0.192 0.000 1.289 139 A HN 0.880 nan 8.150 nan 0.000 0.404 140 G N 0.109 109.027 108.800 0.196 0.000 2.489 140 G HA2 0.565 4.525 3.960 -0.000 0.000 0.305 140 G HA3 0.565 4.525 3.960 -0.000 0.000 0.305 140 G C -1.710 173.331 174.900 0.236 0.000 1.311 140 G CA -0.350 44.843 45.100 0.155 0.000 0.813 140 G HN 1.157 nan 8.290 nan 0.000 0.480 141 H N 0.001 119.113 119.070 0.070 0.000 2.895 141 H HA 0.658 5.214 4.556 -0.000 0.000 0.373 141 H C -1.604 173.755 175.328 0.052 0.000 1.174 141 H CA -0.103 55.930 56.048 -0.025 0.000 1.144 141 H CB 2.754 32.350 29.762 -0.276 0.000 1.793 141 H HN 0.786 nan 8.280 nan 0.000 0.551 142 D N 1.043 120.910 120.400 -0.888 0.000 2.622 142 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 142 D C -0.166 175.714 176.300 -0.700 0.000 1.246 142 D CA -0.393 53.252 54.000 -0.592 0.000 0.795 142 D CB 0.756 41.443 40.800 -0.188 0.000 1.369 142 D HN 0.475 nan 8.370 nan 0.000 0.425 143 A N 0.275 122.888 122.820 -0.345 0.000 2.265 143 A HA -0.071 4.249 4.320 -0.000 0.000 0.203 143 A C 0.793 178.311 177.584 -0.110 0.000 1.285 143 A CA 0.375 52.305 52.037 -0.179 0.000 0.839 143 A CB -1.007 17.945 19.000 -0.080 0.000 0.758 143 A HN 0.534 nan 8.150 nan 0.000 0.502 144 D N 0.874 121.256 120.400 -0.030 0.000 2.388 144 D HA -0.052 4.588 4.640 -0.000 0.000 0.223 144 D C 1.461 177.781 176.300 0.032 0.000 1.049 144 D CA 1.305 55.316 54.000 0.019 0.000 1.048 144 D CB -0.925 39.910 40.800 0.057 0.000 0.845 144 D HN 0.735 nan 8.370 nan 0.000 0.495 145 G N 0.243 109.029 108.800 -0.023 0.000 2.606 145 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.285 145 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.285 145 G C -0.269 174.738 174.900 0.178 0.000 1.311 145 G CA -0.362 44.782 45.100 0.073 0.000 0.922 145 G HN 0.309 nan 8.290 nan 0.000 0.559 146 Y N 1.760 122.276 120.300 0.360 0.000 2.721 146 Y HA 0.366 4.916 4.550 -0.000 0.000 0.329 146 Y C 1.409 177.403 175.900 0.157 0.000 1.211 146 Y CA 1.165 59.418 58.100 0.255 0.000 1.512 146 Y CB 0.354 38.908 38.460 0.157 0.000 1.249 146 Y HN 0.562 nan 8.280 nan 0.000 0.549 147 Q N 2.217 122.202 119.800 0.308 0.000 2.495 147 Q HA 0.746 5.086 4.340 -0.000 0.000 0.287 147 Q C -1.861 174.267 176.000 0.214 0.000 1.078 147 Q CA -1.315 54.614 55.803 0.211 0.000 0.793 147 Q CB 2.945 31.856 28.738 0.288 0.000 1.459 147 Q HN 0.518 nan 8.270 nan 0.000 0.422 148 L N 0.782 122.040 121.223 0.057 0.000 2.445 148 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 148 L C -2.095 174.733 176.870 -0.069 0.000 0.974 148 L CA -0.201 54.711 54.840 0.120 0.000 0.822 148 L CB 1.684 43.802 42.059 0.099 0.000 1.339 148 L HN 0.639 nan 8.230 nan 0.000 0.409 149 F N 2.537 122.623 119.950 0.227 0.000 2.613 149 F HA 0.509 5.036 4.527 -0.000 0.000 0.314 149 F C -0.641 175.379 175.800 0.367 0.000 1.075 149 F CA -0.608 57.576 58.000 0.307 0.000 0.945 149 F CB 1.884 41.044 39.000 0.267 0.000 1.310 149 F HN 0.554 nan 8.300 nan 0.000 0.467 150 H N 0.992 120.381 119.070 0.531 0.000 2.547 150 H HA 0.786 5.342 4.556 -0.000 0.000 0.342 150 H C -1.721 173.851 175.328 0.406 0.000 1.048 150 H CA -0.855 55.437 56.048 0.406 0.000 1.204 150 H CB 1.704 31.749 29.762 0.472 0.000 1.493 150 H HN 0.789 nan 8.280 nan 0.000 0.511 151 A N 5.519 128.321 122.820 -0.031 0.000 2.285 151 A HA 0.313 4.633 4.320 -0.000 0.000 0.310 151 A C -0.442 177.013 177.584 -0.215 0.000 1.266 151 A CA -0.735 51.270 52.037 -0.053 0.000 0.832 151 A CB 0.719 19.719 19.000 0.000 0.000 1.163 151 A HN 0.844 nan 8.150 nan 0.000 0.499 152 E N 2.819 122.902 120.200 -0.195 0.000 2.248 152 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 152 E C -1.841 174.782 176.600 0.038 0.000 1.008 152 E CA -1.891 54.454 56.400 -0.091 0.000 0.856 152 E CB 1.275 30.962 29.700 -0.021 0.000 1.120 152 E HN 0.350 nan 8.360 nan 0.000 0.397 153 P HA -0.136 nan 4.420 nan 0.000 0.228 153 P C 0.853 178.205 177.300 0.086 0.000 1.151 153 P CA 0.934 64.108 63.100 0.122 0.000 0.770 153 P CB 0.177 31.958 31.700 0.136 0.000 0.786 154 S N -1.657 114.092 115.700 0.080 0.000 2.440 154 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 154 S C 1.947 176.593 174.600 0.076 0.000 1.010 154 S CA 1.289 59.534 58.200 0.075 0.000 0.972 154 S CB -1.287 61.969 63.200 0.094 0.000 0.774 154 S HN 0.331 nan 8.310 nan 0.000 0.501 155 G N 0.839 109.694 108.800 0.091 0.000 2.313 155 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 155 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 155 G C 0.323 175.318 174.900 0.159 0.000 1.023 155 G CA -0.050 45.110 45.100 0.099 0.000 0.626 155 G HN 0.942 nan 8.290 nan 0.000 0.503 156 T N 0.349 114.991 114.554 0.147 0.000 2.900 156 T HA 0.551 4.901 4.350 -0.000 0.000 0.307 156 T C -0.130 174.728 174.700 0.264 0.000 1.065 156 T CA 0.609 62.801 62.100 0.154 0.000 1.105 156 T CB 1.337 70.286 68.868 0.135 0.000 0.979 156 T HN 1.550 nan 8.240 nan 0.000 0.544 157 F N -0.849 119.141 119.950 0.065 0.000 2.596 157 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 157 F C -1.807 174.096 175.800 0.172 0.000 1.116 157 F CA -1.750 56.338 58.000 0.146 0.000 0.957 157 F CB 1.109 40.167 39.000 0.097 0.000 1.250 157 F HN 0.533 nan 8.300 nan 0.000 0.444 158 Y N 1.916 122.284 120.300 0.114 0.000 2.524 158 Y HA 0.582 5.132 4.550 -0.000 0.000 0.344 158 Y C -0.231 175.637 175.900 -0.052 0.000 1.012 158 Y CA -1.081 56.941 58.100 -0.129 0.000 1.068 158 Y CB 2.113 40.381 38.460 -0.320 0.000 1.249 158 Y HN 0.774 nan 8.280 nan 0.000 0.468 159 R N 2.412 122.801 120.500 -0.185 0.000 2.346 159 R HA 0.455 4.795 4.340 -0.000 0.000 0.311 159 R C -1.949 174.178 176.300 -0.287 0.000 0.983 159 R CA -0.263 55.529 56.100 -0.513 0.000 0.880 159 R CB 0.644 30.482 30.300 -0.770 0.000 1.100 159 R HN 0.759 nan 8.270 nan 0.000 0.453 160 Y N 1.837 122.065 120.300 -0.120 0.000 2.598 160 Y HA 0.245 4.795 4.550 -0.000 0.000 0.340 160 Y C 0.707 176.568 175.900 -0.064 0.000 1.038 160 Y CA -0.733 57.336 58.100 -0.051 0.000 1.100 160 Y CB 2.270 40.716 38.460 -0.022 0.000 1.281 160 Y HN 0.659 nan 8.280 nan 0.000 0.488 161 N N 0.628 119.418 118.700 0.149 0.000 2.422 161 N HA 0.392 5.132 4.740 -0.000 0.000 0.181 161 N C -0.911 174.628 175.510 0.047 0.000 1.080 161 N CA 0.563 53.653 53.050 0.067 0.000 0.893 161 N CB 0.550 39.065 38.487 0.045 0.000 0.973 161 N HN 0.577 nan 8.380 nan 0.000 0.456 162 A N -0.087 122.765 122.820 0.053 0.000 2.581 162 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 162 A C -1.595 175.903 177.584 -0.144 0.000 1.035 162 A CA -0.737 51.282 52.037 -0.029 0.000 0.684 162 A CB 1.068 20.044 19.000 -0.040 0.000 1.282 162 A HN 0.021 nan 8.150 nan 0.000 0.417 163 K N 0.119 120.382 120.400 -0.228 0.000 2.610 163 K HA 0.809 5.129 4.320 -0.000 0.000 0.278 163 K C -1.300 175.110 176.600 -0.318 0.000 0.964 163 K CA 0.438 56.449 56.287 -0.460 0.000 0.859 163 K CB 1.815 33.809 32.500 -0.844 0.000 1.434 163 K HN 2.177 nan 8.250 nan 0.000 0.410 164 A N 2.955 125.568 122.820 -0.344 0.000 2.413 164 A HA 0.942 5.262 4.320 -0.000 0.000 0.307 164 A C -1.040 176.393 177.584 -0.251 0.000 1.087 164 A CA -0.704 51.195 52.037 -0.230 0.000 0.750 164 A CB 0.605 19.504 19.000 -0.168 0.000 1.296 164 A HN 0.883 nan 8.150 nan 0.000 0.423 165 I N -2.165 118.309 120.570 -0.160 0.000 2.918 165 I HA 0.887 5.057 4.170 -0.000 0.000 0.301 165 I C 0.039 176.125 176.117 -0.051 0.000 1.312 165 I CA -0.250 60.979 61.300 -0.118 0.000 1.007 165 I CB 1.972 39.912 38.000 -0.100 0.000 1.281 165 I HN 1.965 nan 8.210 nan 0.000 0.440 166 G N 2.807 111.593 108.800 -0.023 0.000 2.422 166 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.607 166 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.607 166 G C 0.305 175.198 174.900 -0.013 0.000 1.270 166 G CA 0.183 45.279 45.100 -0.008 0.000 0.992 166 G HN 1.621 nan 8.290 nan 0.000 0.499 167 S N -0.772 114.923 115.700 -0.008 0.000 2.414 167 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 167 S C 2.347 176.936 174.600 -0.018 0.000 1.055 167 S CA 2.606 60.801 58.200 -0.009 0.000 1.174 167 S CB -0.989 62.207 63.200 -0.007 0.000 1.087 167 S HN 2.378 nan 8.310 nan 0.000 0.428 168 G N 1.115 109.901 108.800 -0.024 0.000 3.332 168 G HA2 0.331 4.291 3.960 -0.000 0.000 0.242 168 G HA3 0.331 4.291 3.960 -0.000 0.000 0.242 168 G C 1.185 176.060 174.900 -0.042 0.000 1.276 168 G CA 0.438 45.520 45.100 -0.030 0.000 0.988 168 G HN 0.721 nan 8.290 nan 0.000 0.517 169 S N 1.462 117.133 115.700 -0.048 0.000 2.344 169 S HA -0.219 4.251 4.470 -0.000 0.000 0.217 169 S C 2.157 176.716 174.600 -0.070 0.000 1.033 169 S CA 1.495 59.652 58.200 -0.071 0.000 1.017 169 S CB -0.419 62.733 63.200 -0.080 0.000 0.941 169 S HN 0.542 nan 8.310 nan 0.000 0.430 170 E N 2.946 123.115 120.200 -0.052 0.000 2.086 170 E HA -0.191 4.159 4.350 -0.000 0.000 0.205 170 E C 2.134 178.707 176.600 -0.044 0.000 1.027 170 E CA 1.971 58.344 56.400 -0.044 0.000 0.830 170 E CB -1.590 28.093 29.700 -0.029 0.000 0.751 170 E HN 0.570 nan 8.360 nan 0.000 0.456 171 G N 1.500 110.277 108.800 -0.039 0.000 2.484 171 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 171 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 171 G C 1.933 176.806 174.900 -0.044 0.000 1.219 171 G CA 2.154 47.232 45.100 -0.036 0.000 0.791 171 G HN 0.563 nan 8.290 nan 0.000 0.550 172 A N 0.250 123.038 122.820 -0.052 0.000 1.915 172 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 172 A C 2.342 179.882 177.584 -0.073 0.000 1.198 172 A CA 2.738 54.738 52.037 -0.062 0.000 0.647 172 A CB -0.751 18.206 19.000 -0.071 0.000 0.825 172 A HN 0.436 nan 8.150 nan 0.000 0.456 173 Q N -0.408 119.339 119.800 -0.088 0.000 2.045 173 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 173 Q C 2.171 178.130 176.000 -0.069 0.000 0.991 173 Q CA 2.689 58.432 55.803 -0.100 0.000 0.851 173 Q CB -0.807 27.865 28.738 -0.110 0.000 0.911 173 Q HN 0.619 nan 8.270 nan 0.000 0.418 174 A N -0.022 122.767 122.820 -0.053 0.000 1.903 174 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 174 A C 2.089 179.652 177.584 -0.035 0.000 1.191 174 A CA 2.098 54.113 52.037 -0.038 0.000 0.638 174 A CB -0.905 18.076 19.000 -0.031 0.000 0.823 174 A HN 0.504 nan 8.150 nan 0.000 0.451 175 E N -0.256 119.921 120.200 -0.038 0.000 2.110 175 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 175 E C 1.914 178.492 176.600 -0.036 0.000 0.988 175 E CA 0.882 57.262 56.400 -0.034 0.000 0.804 175 E CB -0.291 29.389 29.700 -0.035 0.000 0.745 175 E HN 0.632 nan 8.360 nan 0.000 0.458 176 L N -0.162 121.033 121.223 -0.047 0.000 1.955 176 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 176 L C 2.329 179.178 176.870 -0.035 0.000 1.072 176 L CA 0.871 55.682 54.840 -0.048 0.000 0.755 176 L CB -0.620 41.397 42.059 -0.071 0.000 0.888 176 L HN 0.283 nan 8.230 nan 0.000 0.432 177 L N 0.265 121.468 121.223 -0.033 0.000 2.054 177 L HA -0.318 4.022 4.340 -0.000 0.000 0.220 177 L C 2.403 179.264 176.870 -0.015 0.000 1.081 177 L CA 2.061 56.889 54.840 -0.019 0.000 0.780 177 L CB -1.312 40.736 42.059 -0.017 0.000 0.893 177 L HN 0.469 nan 8.230 nan 0.000 0.438 178 N N -0.281 118.408 118.700 -0.018 0.000 2.216 178 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 178 N C 0.475 175.976 175.510 -0.015 0.000 1.017 178 N CA 0.592 53.633 53.050 -0.015 0.000 0.861 178 N CB 0.024 38.501 38.487 -0.016 0.000 0.986 178 N HN 0.420 nan 8.380 nan 0.000 0.428 179 E N 1.861 122.049 120.200 -0.019 0.000 2.152 179 E HA 0.193 4.543 4.350 -0.000 0.000 0.285 179 E C 0.269 176.858 176.600 -0.018 0.000 1.043 179 E CA -0.098 56.291 56.400 -0.019 0.000 0.839 179 E CB 0.957 30.643 29.700 -0.023 0.000 1.069 179 E HN 0.020 nan 8.360 nan 0.000 0.399 185 T N -1.269 113.265 114.554 -0.034 0.000 2.940 185 T HA 0.460 4.810 4.350 -0.000 0.000 0.288 185 T C 0.694 175.366 174.700 -0.046 0.000 1.033 185 T CA -0.593 61.484 62.100 -0.039 0.000 1.033 185 T CB 1.603 70.456 68.868 -0.025 0.000 1.079 185 T HN 0.543 nan 8.240 nan 0.000 0.496 186 L N 1.910 123.100 121.223 -0.054 0.000 1.963 186 L HA -0.079 4.261 4.340 -0.000 0.000 0.220 186 L C 2.774 179.631 176.870 -0.022 0.000 1.076 186 L CA 2.012 56.823 54.840 -0.049 0.000 0.772 186 L CB -0.659 41.379 42.059 -0.035 0.000 0.892 186 L HN 0.842 nan 8.230 nan 0.000 0.435 187 K N -0.636 119.760 120.400 -0.007 0.000 2.089 187 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 187 K C 1.967 178.563 176.600 -0.007 0.000 1.048 187 K CA 2.184 58.473 56.287 0.003 0.000 0.926 187 K CB -0.318 32.184 32.500 0.003 0.000 0.714 187 K HN 0.529 nan 8.250 nan 0.000 0.448 188 E N 0.319 120.510 120.200 -0.016 0.000 2.033 188 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 188 E C 2.109 178.694 176.600 -0.026 0.000 1.011 188 E CA 1.361 57.750 56.400 -0.019 0.000 0.815 188 E CB -0.211 29.476 29.700 -0.022 0.000 0.755 188 E HN 0.365 nan 8.360 nan 0.000 0.451 189 A N 1.447 124.247 122.820 -0.034 0.000 1.908 189 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 189 A C 1.935 179.490 177.584 -0.048 0.000 1.181 189 A CA 1.796 53.806 52.037 -0.044 0.000 0.627 189 A CB -0.591 18.375 19.000 -0.055 0.000 0.818 189 A HN 0.242 nan 8.150 nan 0.000 0.445 190 E N -0.560 119.615 120.200 -0.042 0.000 2.097 190 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 190 E C 1.852 178.430 176.600 -0.037 0.000 1.000 190 E CA 1.290 57.663 56.400 -0.046 0.000 0.804 190 E CB -0.356 29.343 29.700 -0.001 0.000 0.740 190 E HN 0.442 nan 8.360 nan 0.000 0.454 191 L N 0.394 121.603 121.223 -0.023 0.000 1.970 191 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 191 L C 2.377 179.230 176.870 -0.028 0.000 1.071 191 L CA 1.485 56.313 54.840 -0.021 0.000 0.751 191 L CB -1.060 40.990 42.059 -0.015 0.000 0.889 191 L HN 0.120 nan 8.230 nan 0.000 0.432 192 L N -1.278 119.926 121.223 -0.032 0.000 2.021 192 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 192 L C 2.523 179.368 176.870 -0.042 0.000 1.074 192 L CA 1.322 56.141 54.840 -0.035 0.000 0.760 192 L CB -1.059 40.978 42.059 -0.036 0.000 0.889 192 L HN 0.049 nan 8.230 nan 0.000 0.433 193 V N -0.974 118.910 119.914 -0.050 0.000 2.332 193 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 193 V C 2.379 178.442 176.094 -0.051 0.000 1.055 193 V CA 1.538 63.803 62.300 -0.058 0.000 1.038 193 V CB -0.538 31.240 31.823 -0.075 0.000 0.651 193 V HN 0.301 nan 8.190 nan 0.000 0.450 194 L N 0.027 121.223 121.223 -0.046 0.000 2.056 194 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 194 L C 2.396 179.248 176.870 -0.030 0.000 1.078 194 L CA 2.007 56.825 54.840 -0.037 0.000 0.749 194 L CB -0.971 41.071 42.059 -0.029 0.000 0.901 194 L HN 0.330 nan 8.230 nan 0.000 0.433 195 K N -0.237 120.146 120.400 -0.028 0.000 1.978 195 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 195 K C 2.118 178.702 176.600 -0.027 0.000 1.049 195 K CA 2.062 58.335 56.287 -0.025 0.000 0.939 195 K CB -0.289 32.197 32.500 -0.024 0.000 0.721 195 K HN 0.281 nan 8.250 nan 0.000 0.441 196 I N 1.480 122.030 120.570 -0.033 0.000 2.151 196 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 196 I C 2.427 178.523 176.117 -0.034 0.000 1.080 196 I CA 1.403 62.682 61.300 -0.035 0.000 1.339 196 I CB -0.507 37.467 38.000 -0.044 0.000 1.039 196 I HN 0.278 nan 8.210 nan 0.000 0.409 197 L N 0.640 121.843 121.223 -0.035 0.000 2.013 197 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 197 L C 2.697 179.553 176.870 -0.025 0.000 1.073 197 L CA 1.721 56.542 54.840 -0.031 0.000 0.753 197 L CB -0.671 41.368 42.059 -0.032 0.000 0.890 197 L HN 0.258 nan 8.230 nan 0.000 0.432 198 K N -0.145 120.241 120.400 -0.022 0.000 2.063 198 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 198 K C 2.170 178.759 176.600 -0.018 0.000 1.048 198 K CA 1.643 57.919 56.287 -0.018 0.000 0.928 198 K CB -0.046 32.444 32.500 -0.016 0.000 0.713 198 K HN 0.372 nan 8.250 nan 0.000 0.442 199 Q N -0.153 119.635 119.800 -0.020 0.000 2.096 199 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 199 Q C 1.885 177.873 176.000 -0.020 0.000 0.982 199 Q CA 1.827 57.618 55.803 -0.020 0.000 0.850 199 Q CB 0.048 28.773 28.738 -0.023 0.000 0.901 199 Q HN 0.391 nan 8.270 nan 0.000 0.422 200 V N -3.033 116.868 119.914 -0.022 0.000 3.542 200 V HA 0.263 4.383 4.120 -0.000 0.000 0.296 200 V C 0.532 176.616 176.094 -0.018 0.000 1.364 200 V CA -0.037 62.250 62.300 -0.022 0.000 1.118 200 V CB -0.071 31.736 31.823 -0.027 0.000 0.972 200 V HN 0.108 nan 8.190 nan 0.000 0.430 201 M N 1.983 121.573 119.600 -0.016 0.000 2.108 201 M HA 0.426 4.906 4.480 -0.000 0.000 0.354 201 M C 0.383 176.677 176.300 -0.010 0.000 1.229 201 M CA -0.124 55.168 55.300 -0.013 0.000 1.081 201 M CB 1.095 33.687 32.600 -0.013 0.000 1.606 201 M HN 0.311 nan 8.290 nan 0.000 0.467 206 K N 2.246 122.643 120.400 -0.005 0.000 2.412 206 K HA 0.166 4.486 4.320 -0.000 0.000 0.284 206 K C 0.229 176.826 176.600 -0.005 0.000 1.046 206 K CA -0.221 56.063 56.287 -0.005 0.000 0.999 206 K CB 0.281 32.779 32.500 -0.004 0.000 0.941 206 K HN 0.563 nan 8.250 nan 0.000 0.474 207 L N 5.732 126.951 121.223 -0.007 0.000 2.584 207 L HA -0.060 4.280 4.340 -0.000 0.000 0.272 207 L C 0.719 177.586 176.870 -0.005 0.000 1.195 207 L CA 0.577 55.413 54.840 -0.007 0.000 0.920 207 L CB 0.303 42.356 42.059 -0.010 0.000 1.173 207 L HN 0.949 nan 8.230 nan 0.000 0.489 208 D N 2.997 123.396 120.400 -0.003 0.000 3.081 208 D HA -0.072 4.568 4.640 -0.000 0.000 0.243 208 D C 0.596 176.897 176.300 0.002 0.000 1.388 208 D CA 0.734 54.734 54.000 -0.000 0.000 1.245 208 D CB -0.137 40.663 40.800 0.000 0.000 1.319 208 D HN 0.734 nan 8.370 nan 0.000 0.377 209 N N 1.109 119.811 118.700 0.003 0.000 2.778 209 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 209 N C -0.425 175.084 175.510 -0.001 0.000 1.069 209 N CA 1.399 54.450 53.050 0.002 0.000 0.831 209 N CB -2.097 36.390 38.487 0.000 0.000 1.142 209 N HN 0.665 nan 8.380 nan 0.000 0.573 210 A N -1.148 121.671 122.820 -0.002 0.000 2.572 210 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 210 A C -1.213 176.367 177.584 -0.007 0.000 1.072 210 A CA -0.320 51.712 52.037 -0.008 0.000 0.691 210 A CB 1.822 20.814 19.000 -0.013 0.000 1.291 210 A HN 0.420 nan 8.150 nan 0.000 0.404 211 Q N 1.048 120.836 119.800 -0.019 0.000 2.309 211 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 211 Q C -2.066 173.891 176.000 -0.072 0.000 1.040 211 Q CA -0.489 55.301 55.803 -0.023 0.000 0.834 211 Q CB 1.923 30.659 28.738 -0.003 0.000 1.345 211 Q HN 0.791 nan 8.270 nan 0.000 0.414 212 L N 1.499 122.646 121.223 -0.126 0.000 2.286 212 L HA 0.789 5.129 4.340 -0.000 0.000 0.265 212 L C -0.778 175.784 176.870 -0.512 0.000 1.012 212 L CA -0.550 54.097 54.840 -0.321 0.000 0.818 212 L CB 2.273 44.079 42.059 -0.422 0.000 1.337 212 L HN 0.959 nan 8.230 nan 0.000 0.438 213 S N -0.288 114.962 115.700 -0.751 0.000 2.611 213 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 213 S C -1.116 173.145 174.600 -0.565 0.000 1.131 213 S CA -1.001 56.779 58.200 -0.700 0.000 0.826 213 S CB 1.281 64.226 63.200 -0.424 0.000 1.095 213 S HN 0.933 nan 8.310 nan 0.000 0.461 214 C N -0.144 118.974 119.300 -0.303 0.000 3.288 214 C HA 0.938 5.398 4.460 -0.000 0.000 0.318 214 C C -1.138 173.857 174.990 0.007 0.000 1.356 214 C CA -0.879 58.090 59.018 -0.083 0.000 1.359 214 C CB 0.096 27.875 27.740 0.066 0.000 1.688 214 C HN 1.588 nan 8.230 nan 0.000 0.467 215 I N 0.793 121.442 120.570 0.132 0.000 2.499 215 I HA 0.836 5.006 4.170 -0.000 0.000 0.288 215 I C -0.296 175.992 176.117 0.284 0.000 1.048 215 I CA -0.188 61.260 61.300 0.246 0.000 1.062 215 I CB 2.259 40.473 38.000 0.357 0.000 1.238 215 I HN 1.071 nan 8.210 nan 0.000 0.426 216 T N 1.612 116.321 114.554 0.257 0.000 2.893 216 T HA 0.391 4.741 4.350 -0.000 0.000 0.293 216 T C 0.609 175.414 174.700 0.175 0.000 1.027 216 T CA -0.776 61.490 62.100 0.277 0.000 0.988 216 T CB 1.943 70.906 68.868 0.157 0.000 1.043 216 T HN 0.909 nan 8.240 nan 0.000 0.461 217 K N 1.201 121.638 120.400 0.062 0.000 2.052 217 K HA -0.312 4.008 4.320 -0.000 0.000 0.215 217 K C 2.104 178.723 176.600 0.032 0.000 1.053 217 K CA 2.233 58.472 56.287 -0.081 0.000 0.934 217 K CB -0.206 32.142 32.500 -0.253 0.000 0.717 217 K HN 0.803 nan 8.250 nan 0.000 0.450 218 Q N -0.293 119.534 119.800 0.045 0.000 2.050 218 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 218 Q C 0.508 176.541 176.000 0.055 0.000 0.980 218 Q CA 1.987 57.817 55.803 0.045 0.000 0.840 218 Q CB 0.231 28.992 28.738 0.039 0.000 0.898 218 Q HN 0.438 nan 8.270 nan 0.000 0.424 219 D N -1.317 119.125 120.400 0.071 0.000 2.503 219 D HA 0.188 4.828 4.640 -0.000 0.000 0.218 219 D C 0.544 176.906 176.300 0.105 0.000 1.183 219 D CA 0.615 54.658 54.000 0.071 0.000 0.827 219 D CB 1.104 41.931 40.800 0.045 0.000 1.034 219 D HN 0.392 nan 8.370 nan 0.000 0.510 220 G N 2.117 111.002 108.800 0.141 0.000 2.645 220 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 220 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 220 G C -0.394 174.653 174.900 0.245 0.000 1.322 220 G CA -0.584 44.637 45.100 0.203 0.000 0.898 220 G HN 0.276 nan 8.290 nan 0.000 0.573 221 F N 2.002 122.020 119.950 0.113 0.000 2.471 221 F HA 0.596 5.123 4.527 -0.000 0.000 0.365 221 F C 0.402 176.264 175.800 0.104 0.000 1.095 221 F CA -0.209 57.855 58.000 0.106 0.000 1.174 221 F CB 0.539 39.589 39.000 0.083 0.000 1.105 221 F HN 0.260 nan 8.300 nan 0.000 0.535 222 K N 8.390 128.610 120.400 -0.301 0.000 2.463 222 K HA 0.397 4.717 4.320 -0.000 0.000 0.255 222 K C -0.653 175.728 176.600 -0.365 0.000 0.942 222 K CA -0.518 55.635 56.287 -0.224 0.000 0.814 222 K CB 2.251 34.716 32.500 -0.058 0.000 1.122 222 K HN 0.669 nan 8.250 nan 0.000 0.425 223 I N 3.337 123.731 120.570 -0.293 0.000 2.395 223 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 223 I C 0.131 176.330 176.117 0.137 0.000 1.023 223 I CA -0.685 60.532 61.300 -0.137 0.000 1.350 223 I CB 0.498 38.486 38.000 -0.020 0.000 1.409 223 I HN 0.402 nan 8.210 nan 0.000 0.507 224 Y N 4.952 125.170 120.300 -0.137 0.000 2.496 224 Y HA -0.005 4.545 4.550 -0.000 0.000 0.334 224 Y C 0.812 176.681 175.900 -0.051 0.000 1.080 224 Y CA -1.293 56.756 58.100 -0.086 0.000 1.355 224 Y CB 0.299 38.712 38.460 -0.077 0.000 1.193 224 Y HN 0.547 nan 8.280 nan 0.000 0.523 225 D N 3.178 123.603 120.400 0.041 0.000 2.458 225 D HA -0.082 4.558 4.640 -0.000 0.000 0.243 225 D C 0.237 176.557 176.300 0.033 0.000 1.146 225 D CA 0.016 54.028 54.000 0.020 0.000 0.877 225 D CB 0.727 41.515 40.800 -0.020 0.000 1.176 225 D HN 0.718 nan 8.370 nan 0.000 0.461 226 N N 1.819 120.539 118.700 0.034 0.000 2.106 226 N HA -0.305 4.435 4.740 -0.000 0.000 0.200 226 N C 1.109 176.632 175.510 0.022 0.000 1.014 226 N CA 1.988 55.056 53.050 0.030 0.000 0.891 226 N CB -0.088 38.411 38.487 0.020 0.000 1.069 226 N HN 0.507 nan 8.380 nan 0.000 0.490 227 E N 0.890 121.095 120.200 0.008 0.000 2.086 227 E HA -0.239 4.111 4.350 -0.000 0.000 0.205 227 E C 1.801 178.399 176.600 -0.003 0.000 1.027 227 E CA 1.271 57.670 56.400 -0.001 0.000 0.830 227 E CB -0.168 29.526 29.700 -0.010 0.000 0.751 227 E HN 0.318 nan 8.360 nan 0.000 0.456 228 K N -0.213 120.179 120.400 -0.014 0.000 2.063 228 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 228 K C 2.044 178.662 176.600 0.031 0.000 1.048 228 K CA 1.870 58.140 56.287 -0.028 0.000 0.928 228 K CB -0.193 32.236 32.500 -0.118 0.000 0.713 228 K HN 0.147 nan 8.250 nan 0.000 0.442 229 T N 0.777 115.375 114.554 0.074 0.000 2.674 229 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 229 T C 1.902 176.629 174.700 0.046 0.000 1.039 229 T CA 1.408 63.562 62.100 0.091 0.000 1.150 229 T CB -0.423 68.494 68.868 0.083 0.000 0.864 229 T HN 0.421 nan 8.240 nan 0.000 0.427 230 A N 1.805 124.642 122.820 0.028 0.000 1.917 230 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 230 A C 2.176 179.767 177.584 0.013 0.000 1.182 230 A CA 1.955 54.002 52.037 0.016 0.000 0.633 230 A CB -0.713 18.293 19.000 0.010 0.000 0.819 230 A HN 0.628 nan 8.150 nan 0.000 0.448 231 E N -0.459 119.748 120.200 0.012 0.000 2.160 231 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 231 E C 1.878 178.485 176.600 0.011 0.000 0.991 231 E CA 1.190 57.593 56.400 0.006 0.000 0.810 231 E CB -0.287 29.413 29.700 -0.001 0.000 0.742 231 E HN 0.689 nan 8.360 nan 0.000 0.466 232 L N 0.633 121.870 121.223 0.023 0.000 2.095 232 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 232 L C 1.677 178.555 176.870 0.013 0.000 1.080 232 L CA 0.148 55.002 54.840 0.024 0.000 0.759 232 L CB -0.149 41.937 42.059 0.046 0.000 0.914 232 L HN 0.060 nan 8.230 nan 0.000 0.439 236 E N 1.477 121.678 120.200 0.001 0.000 2.273 236 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 236 E C 1.670 178.269 176.600 -0.002 0.000 1.002 236 E CA 1.208 57.608 56.400 0.000 0.000 0.828 236 E CB 0.115 29.816 29.700 0.002 0.000 0.747 236 E HN 0.400 nan 8.360 nan 0.000 0.491 237 L N 0.180 121.402 121.223 -0.002 0.000 2.071 237 L HA -0.093 4.247 4.340 -0.000 0.000 0.201 237 L C 2.502 179.369 176.870 -0.005 0.000 1.076 237 L CA 1.339 56.176 54.840 -0.005 0.000 0.755 237 L CB -0.356 41.699 42.059 -0.006 0.000 0.915 237 L HN 0.074 nan 8.230 nan 0.000 0.445 238 K N 0.384 120.781 120.400 -0.005 0.000 2.107 238 K HA -0.282 4.038 4.320 -0.000 0.000 0.211 238 K C 1.721 178.318 176.600 -0.005 0.000 1.049 238 K CA 2.237 58.521 56.287 -0.005 0.000 0.927 238 K CB -0.019 32.478 32.500 -0.004 0.000 0.714 238 K HN 0.414 nan 8.250 nan 0.000 0.452 239 E N 0.031 120.229 120.200 -0.004 0.000 2.028 239 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 239 E C 2.033 178.630 176.600 -0.005 0.000 0.988 239 E CA 1.088 57.486 56.400 -0.004 0.000 0.799 239 E CB -0.031 29.667 29.700 -0.004 0.000 0.755 239 E HN 0.240 nan 8.360 nan 0.000 0.447 240 K N 0.676 121.073 120.400 -0.005 0.000 2.280 240 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 240 K C 1.831 178.427 176.600 -0.007 0.000 1.047 240 K CA 0.973 57.256 56.287 -0.006 0.000 0.942 240 K CB 0.098 32.594 32.500 -0.006 0.000 0.739 240 K HN 0.178 nan 8.250 nan 0.000 0.457 241 E N -0.301 119.894 120.200 -0.007 0.000 2.140 241 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 241 E C 0.659 177.255 176.600 -0.007 0.000 0.973 241 E CA 0.176 56.571 56.400 -0.008 0.000 0.829 241 E CB 0.228 29.923 29.700 -0.008 0.000 0.781 241 E HN 0.141 nan 8.360 nan 0.000 0.466 242 A N 0.849 123.665 122.820 -0.006 0.000 2.958 242 A HA 0.355 4.675 4.320 -0.000 0.000 0.247 242 A C 0.788 178.369 177.584 -0.005 0.000 1.679 242 A CA 0.661 52.695 52.037 -0.005 0.000 1.345 242 A CB -0.585 18.412 19.000 -0.005 0.000 1.013 242 A HN 0.258 nan 8.150 nan 0.000 0.641 243 A N -0.555 122.261 122.820 -0.005 0.000 1.848 243 A HA 0.672 4.992 4.320 -0.000 0.000 0.184 243 A C 0.528 178.110 177.584 -0.005 0.000 1.946 243 A CA 0.264 52.298 52.037 -0.005 0.000 1.093 243 A CB 0.689 19.686 19.000 -0.005 0.000 1.014 243 A HN 0.372 nan 8.150 nan 0.000 0.638 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440