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 2gjz_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KLQTDDTAVY YcAKHWGGYM DATA SEQUENCE DHWGQGTTVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 V N 3.161 122.982 119.914 -0.155 0.000 2.406 2 V HA 0.326 4.447 4.120 0.002 0.000 0.272 2 V C -0.207 175.764 176.094 -0.204 0.000 1.043 2 V CA 0.041 62.214 62.300 -0.212 0.000 0.915 2 V CB 1.212 32.675 31.823 -0.600 0.000 0.988 2 V HN 0.633 nan 8.190 nan 0.000 0.466 3 Q N 4.883 124.678 119.800 -0.009 0.000 2.397 3 Q HA 0.757 5.099 4.340 0.002 0.000 0.275 3 Q C -1.631 174.409 176.000 0.067 0.000 1.090 3 Q CA -0.857 54.952 55.803 0.010 0.000 0.809 3 Q CB 3.162 31.902 28.738 0.004 0.000 1.362 3 Q HN 0.542 nan 8.270 nan 0.000 0.431 4 L N 1.389 122.642 121.223 0.051 0.000 2.431 4 L HA 0.596 4.937 4.340 0.002 0.000 0.266 4 L C -0.969 175.910 176.870 0.016 0.000 0.978 4 L CA -0.504 54.351 54.840 0.025 0.000 0.822 4 L CB 2.265 44.335 42.059 0.018 0.000 1.310 4 L HN 0.425 nan 8.230 nan 0.000 0.409 5 K N 1.941 122.334 120.400 -0.011 0.000 2.652 5 K HA 0.442 4.764 4.320 0.002 0.000 0.249 5 K C -1.421 175.188 176.600 0.015 0.000 0.986 5 K CA -0.517 55.776 56.287 0.009 0.000 0.867 5 K CB 1.403 33.907 32.500 0.006 0.000 1.201 5 K HN 0.437 nan 8.250 nan 0.000 0.450 6 E N 1.157 121.384 120.200 0.045 0.000 2.259 6 E HA 0.297 4.648 4.350 0.002 0.000 0.281 6 E C -0.961 175.690 176.600 0.085 0.000 1.027 6 E CA -0.399 56.062 56.400 0.101 0.000 0.838 6 E CB 1.543 31.341 29.700 0.163 0.000 1.066 6 E HN 0.385 nan 8.360 nan 0.000 0.401 7 S N 1.167 116.923 115.700 0.093 0.000 2.482 7 S HA 0.861 5.333 4.470 0.002 0.000 0.303 7 S C -0.055 174.583 174.600 0.064 0.000 1.091 7 S CA -0.949 57.290 58.200 0.066 0.000 1.057 7 S CB 1.876 65.108 63.200 0.053 0.000 1.031 7 S HN 0.588 nan 8.310 nan 0.000 0.485 8 G N 1.162 109.984 108.800 0.037 0.000 2.798 8 G HA2 0.684 4.646 3.960 0.002 0.000 0.286 8 G HA3 0.684 4.646 3.960 0.002 0.000 0.286 8 G C -2.112 172.788 174.900 -0.000 0.000 1.389 8 G CA -1.328 43.776 45.100 0.007 0.000 0.894 8 G HN 0.512 nan 8.290 nan 0.000 0.488 9 P HA 0.142 nan 4.420 nan 0.000 0.221 9 P C 1.417 178.721 177.300 0.006 0.000 1.155 9 P CA 1.638 64.731 63.100 -0.011 0.000 0.812 9 P CB 0.431 32.115 31.700 -0.027 0.000 0.801 10 G N 0.444 109.254 108.800 0.017 0.000 4.933 10 G HA2 -0.248 3.714 3.960 0.002 0.000 0.285 10 G HA3 -0.248 3.714 3.960 0.002 0.000 0.285 10 G C -0.518 174.426 174.900 0.074 0.000 1.596 10 G CA 0.033 45.161 45.100 0.046 0.000 1.081 10 G HN 0.577 nan 8.290 nan 0.000 0.710 11 L N 1.493 122.763 121.223 0.079 0.000 2.309 11 L HA 0.835 5.176 4.340 0.002 0.000 0.282 11 L C -0.149 176.748 176.870 0.046 0.000 1.036 11 L CA -0.855 54.048 54.840 0.105 0.000 0.806 11 L CB 1.896 44.026 42.059 0.119 0.000 1.220 11 L HN 0.749 nan 8.230 nan 0.000 0.429 12 V N 4.200 124.144 119.914 0.051 0.000 2.888 12 V HA 0.742 4.863 4.120 0.002 0.000 0.309 12 V C -0.010 176.097 176.094 0.022 0.000 1.114 12 V CA -0.627 61.681 62.300 0.014 0.000 0.940 12 V CB 1.665 33.482 31.823 -0.011 0.000 1.021 12 V HN 1.055 nan 8.190 nan 0.000 0.426 13 A N 5.445 128.265 122.820 0.000 0.000 2.462 13 A HA 0.554 4.875 4.320 0.002 0.000 0.243 13 A C -1.745 175.842 177.584 0.005 0.000 1.076 13 A CA -1.089 50.949 52.037 0.001 0.000 0.773 13 A CB 0.060 19.052 19.000 -0.014 0.000 1.010 13 A HN 0.675 nan 8.150 nan 0.000 0.493 14 P HA 0.043 nan 4.420 nan 0.000 0.261 14 P C 0.216 177.518 177.300 0.002 0.000 1.650 14 P CA 0.878 63.986 63.100 0.014 0.000 0.846 14 P CB -0.272 31.442 31.700 0.023 0.000 1.758 15 S N -3.906 111.789 115.700 -0.008 0.000 2.551 15 S HA 0.062 4.534 4.470 0.002 0.000 0.236 15 S C 0.564 175.150 174.600 -0.023 0.000 0.915 15 S CA -0.521 57.670 58.200 -0.014 0.000 1.525 15 S CB -0.277 62.916 63.200 -0.011 0.000 1.256 15 S HN -0.058 nan 8.310 nan 0.000 0.641 16 Q N 1.635 121.420 119.800 -0.026 0.000 2.225 16 Q HA 0.576 4.918 4.340 0.002 0.000 0.177 16 Q C -0.209 175.761 176.000 -0.049 0.000 1.073 16 Q CA -0.086 55.696 55.803 -0.036 0.000 1.134 16 Q CB 0.359 29.076 28.738 -0.034 0.000 1.210 16 Q HN 0.325 nan 8.270 nan 0.000 0.599 17 S N -0.045 115.619 115.700 -0.061 0.000 2.593 17 S HA 0.533 5.004 4.470 0.002 0.000 0.297 17 S C -0.897 173.644 174.600 -0.098 0.000 1.112 17 S CA -0.623 57.528 58.200 -0.083 0.000 1.043 17 S CB 0.874 64.022 63.200 -0.086 0.000 1.054 17 S HN 0.350 nan 8.310 nan 0.000 0.516 18 L N 3.231 124.372 121.223 -0.136 0.000 2.322 18 L HA 0.745 5.086 4.340 0.002 0.000 0.281 18 L C -0.669 176.081 176.870 -0.199 0.000 1.014 18 L CA -0.018 54.716 54.840 -0.177 0.000 0.815 18 L CB 1.610 43.520 42.059 -0.249 0.000 1.247 18 L HN 0.622 nan 8.230 nan 0.000 0.421 19 S N 5.375 120.972 115.700 -0.171 0.000 2.779 19 S HA 0.714 5.186 4.470 0.002 0.000 0.293 19 S C -0.727 173.800 174.600 -0.121 0.000 1.150 19 S CA -0.636 57.474 58.200 -0.150 0.000 1.057 19 S CB 0.442 63.582 63.200 -0.100 0.000 1.021 19 S HN 0.521 nan 8.310 nan 0.000 0.485 20 I N 3.274 123.736 120.570 -0.180 0.000 2.378 20 I HA 0.442 4.614 4.170 0.002 0.000 0.291 20 I C 0.401 176.560 176.117 0.070 0.000 0.992 20 I CA -0.649 60.589 61.300 -0.103 0.000 1.154 20 I CB 2.161 40.008 38.000 -0.256 0.000 1.315 20 I HN 0.777 nan 8.210 nan 0.000 0.448 21 T N 2.543 117.209 114.554 0.186 0.000 2.829 21 T HA 0.387 4.738 4.350 0.002 0.000 0.282 21 T C -0.564 174.248 174.700 0.187 0.000 0.990 21 T CA -0.656 61.554 62.100 0.184 0.000 1.028 21 T CB 1.372 70.355 68.868 0.191 0.000 0.951 21 T HN 0.699 nan 8.240 nan 0.000 0.460 22 c N 5.979 124.657 118.600 0.131 0.000 2.271 22 c HA 0.722 5.294 4.570 0.002 0.000 0.323 22 c C 0.757 174.768 174.090 -0.132 0.000 1.245 22 c CA -0.267 56.060 56.329 -0.003 0.000 1.548 22 c CB -0.835 41.555 42.510 -0.201 0.000 2.214 22 c HN 1.155 nan 8.230 nan 0.000 0.477 23 T N 3.396 117.890 114.554 -0.100 0.000 2.889 23 T HA 0.637 4.989 4.350 0.002 0.000 0.291 23 T C -0.371 174.249 174.700 -0.134 0.000 0.995 23 T CA -0.488 61.537 62.100 -0.126 0.000 1.092 23 T CB 1.212 70.033 68.868 -0.078 0.000 0.954 23 T HN 0.561 nan 8.240 nan 0.000 0.506 24 V N 2.467 122.266 119.914 -0.192 0.000 2.628 24 V HA 0.739 4.861 4.120 0.002 0.000 0.306 24 V C 0.034 175.982 176.094 -0.242 0.000 1.045 24 V CA -0.657 61.485 62.300 -0.263 0.000 0.905 24 V CB 2.024 33.542 31.823 -0.509 0.000 0.997 24 V HN 1.134 nan 8.190 nan 0.000 0.436 25 S N 2.288 117.891 115.700 -0.160 0.000 2.541 25 S HA 0.680 5.152 4.470 0.002 0.000 0.280 25 S C 0.537 175.147 174.600 0.018 0.000 1.112 25 S CA 0.479 58.627 58.200 -0.086 0.000 0.925 25 S CB 1.487 64.666 63.200 -0.035 0.000 1.067 25 S HN 1.918 nan 8.310 nan 0.000 0.479 26 G N 2.251 111.066 108.800 0.026 0.000 2.176 26 G HA2 -0.154 3.808 3.960 0.002 0.000 0.253 26 G HA3 -0.154 3.808 3.960 0.002 0.000 0.253 26 G C -0.147 174.927 174.900 0.289 0.000 0.979 26 G CA 0.686 45.862 45.100 0.126 0.000 0.641 26 G HN 1.806 nan 8.290 nan 0.000 0.530 27 F N -1.282 118.679 119.950 0.018 0.000 2.725 27 F HA 0.785 5.313 4.527 0.002 0.000 0.309 27 F C -0.593 175.259 175.800 0.086 0.000 1.132 27 F CA -1.049 57.009 58.000 0.096 0.000 0.957 27 F CB 0.854 39.959 39.000 0.176 0.000 1.286 27 F HN 0.427 nan 8.300 nan 0.000 0.440 28 S N 1.569 117.331 115.700 0.104 0.000 2.585 28 S HA 0.547 5.018 4.470 0.002 0.000 0.277 28 S C 0.448 175.044 174.600 -0.007 0.000 1.241 28 S CA -0.791 57.377 58.200 -0.053 0.000 1.041 28 S CB 0.932 64.124 63.200 -0.014 0.000 0.987 28 S HN 0.796 nan 8.310 nan 0.000 0.512 29 L N 3.532 124.704 121.223 -0.086 0.000 2.610 29 L HA 0.065 4.407 4.340 0.002 0.000 0.232 29 L C 2.068 178.960 176.870 0.037 0.000 1.149 29 L CA 0.673 55.508 54.840 -0.009 0.000 0.872 29 L CB -0.691 41.331 42.059 -0.061 0.000 0.992 29 L HN 0.846 nan 8.230 nan 0.000 0.447 30 T N -5.727 108.832 114.554 0.008 0.000 3.065 30 T HA 0.081 4.433 4.350 0.002 0.000 0.252 30 T C 1.466 176.146 174.700 -0.033 0.000 1.099 30 T CA 0.090 62.195 62.100 0.008 0.000 1.063 30 T CB 0.058 68.925 68.868 -0.001 0.000 0.948 30 T HN 0.168 nan 8.240 nan 0.000 0.506 31 N N 0.252 118.882 118.700 -0.117 0.000 2.439 31 N HA 0.196 4.937 4.740 0.002 0.000 0.176 31 N C -0.574 174.655 175.510 -0.468 0.000 1.029 31 N CA 0.530 53.343 53.050 -0.395 0.000 0.886 31 N CB 0.150 38.209 38.487 -0.714 0.000 1.057 31 N HN 0.436 nan 8.380 nan 0.000 0.437 32 Y N -0.267 120.136 120.300 0.172 0.000 2.562 32 Y HA 0.671 5.222 4.550 0.002 0.000 0.343 32 Y C 0.973 176.986 175.900 0.189 0.000 1.025 32 Y CA -1.529 56.679 58.100 0.179 0.000 1.082 32 Y CB 0.994 39.557 38.460 0.173 0.000 1.264 32 Y HN -0.165 nan 8.280 nan 0.000 0.478 33 G N 0.155 109.186 108.800 0.385 0.000 2.477 33 G HA2 0.556 4.517 3.960 0.002 0.000 0.304 33 G HA3 0.556 4.517 3.960 0.002 0.000 0.304 33 G C -1.571 173.194 174.900 -0.225 0.000 1.175 33 G CA -0.622 44.582 45.100 0.174 0.000 0.907 33 G HN 0.424 nan 8.290 nan 0.000 0.509 34 V N 1.463 121.174 119.914 -0.338 0.000 2.531 34 V HA 0.322 4.444 4.120 0.002 0.000 0.301 34 V C -1.084 174.717 176.094 -0.489 0.000 1.034 34 V CA -0.866 61.175 62.300 -0.431 0.000 0.865 34 V CB 1.876 33.537 31.823 -0.270 0.000 0.995 34 V HN 0.682 nan 8.190 nan 0.000 0.424 35 D N 2.721 122.783 120.400 -0.564 0.000 2.181 35 D HA 0.435 5.077 4.640 0.002 0.000 0.248 35 D C -0.935 175.124 176.300 -0.402 0.000 1.020 35 D CA -0.046 53.763 54.000 -0.318 0.000 0.891 35 D CB 1.890 42.605 40.800 -0.142 0.000 1.187 35 D HN 0.434 nan 8.370 nan 0.000 0.443 36 W N 1.057 122.221 121.300 -0.226 0.000 2.529 36 W HA 0.528 5.190 4.660 0.003 0.000 0.321 36 W C -0.553 175.869 176.519 -0.163 0.000 1.047 36 W CA -0.616 56.643 57.345 -0.143 0.000 1.216 36 W CB 1.461 30.860 29.460 -0.102 0.000 1.357 36 W HN -0.067 nan 8.180 nan 0.000 0.489 37 V N 4.077 124.145 119.914 0.256 0.000 2.876 37 V HA 0.637 4.758 4.120 0.002 0.000 0.312 37 V C -0.272 176.002 176.094 0.301 0.000 1.085 37 V CA -1.252 61.205 62.300 0.261 0.000 0.945 37 V CB 2.072 34.120 31.823 0.376 0.000 1.017 37 V HN 0.604 nan 8.190 nan 0.000 0.428 38 R N 2.958 123.538 120.500 0.133 0.000 2.867 38 R HA 0.836 5.177 4.340 0.002 0.000 0.268 38 R C -1.222 175.078 176.300 -0.000 0.000 1.014 38 R CA -0.911 55.131 56.100 -0.097 0.000 0.946 38 R CB 2.262 32.196 30.300 -0.610 0.000 1.208 38 R HN 0.634 nan 8.270 nan 0.000 0.477 39 Q N 1.903 121.673 119.800 -0.051 0.000 2.374 39 Q HA 0.398 4.740 4.340 0.002 0.000 0.250 39 Q C -2.668 173.315 176.000 -0.029 0.000 0.918 39 Q CA -2.052 53.762 55.803 0.019 0.000 0.778 39 Q CB 2.550 31.365 28.738 0.128 0.000 1.328 39 Q HN 0.467 nan 8.270 nan 0.000 0.445 40 P HA 0.175 nan 4.420 nan 0.000 0.272 40 P C -2.571 174.738 177.300 0.016 0.000 1.223 40 P CA -1.171 61.925 63.100 -0.006 0.000 0.784 40 P CB -0.028 31.677 31.700 0.008 0.000 0.923 41 P HA -0.022 nan 4.420 nan 0.000 0.256 41 P C 1.005 178.322 177.300 0.029 0.000 1.173 41 P CA 1.644 64.762 63.100 0.030 0.000 0.768 41 P CB -0.448 31.277 31.700 0.042 0.000 0.758 42 G N 2.108 110.924 108.800 0.027 0.000 2.155 42 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 42 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 42 G C 0.161 175.074 174.900 0.021 0.000 0.983 42 G CA 0.139 45.253 45.100 0.024 0.000 0.676 42 G HN 0.525 nan 8.290 nan 0.000 0.528 43 K N -0.429 119.984 120.400 0.022 0.000 2.313 43 K HA 0.631 4.953 4.320 0.002 0.000 0.235 43 K C 1.059 177.672 176.600 0.021 0.000 1.035 43 K CA -0.445 55.855 56.287 0.022 0.000 0.868 43 K CB 1.318 33.833 32.500 0.024 0.000 1.232 43 K HN 0.221 nan 8.250 nan 0.000 0.459 44 G N 0.474 109.288 108.800 0.024 0.000 2.651 44 G HA2 0.248 4.209 3.960 0.002 0.000 0.260 44 G HA3 0.248 4.209 3.960 0.002 0.000 0.260 44 G C -0.226 174.697 174.900 0.038 0.000 1.216 44 G CA -0.644 44.471 45.100 0.024 0.000 0.913 44 G HN 0.356 nan 8.290 nan 0.000 0.535 45 L N -0.008 121.241 121.223 0.043 0.000 2.426 45 L HA 0.264 4.606 4.340 0.002 0.000 0.271 45 L C 0.429 177.369 176.870 0.117 0.000 1.169 45 L CA 0.254 55.143 54.840 0.081 0.000 0.836 45 L CB 0.665 42.773 42.059 0.082 0.000 1.112 45 L HN 0.504 nan 8.230 nan 0.000 0.465 46 E N 1.503 121.786 120.200 0.138 0.000 2.210 46 E HA 0.148 4.499 4.350 0.002 0.000 0.266 46 E C -1.444 175.303 176.600 0.245 0.000 0.883 46 E CA -0.716 55.785 56.400 0.170 0.000 0.761 46 E CB 1.789 31.554 29.700 0.108 0.000 1.156 46 E HN 0.407 nan 8.360 nan 0.000 0.412 47 W N 4.442 125.812 121.300 0.117 0.000 2.304 47 W HA 0.158 4.819 4.660 0.002 0.000 0.313 47 W C -0.084 176.524 176.519 0.148 0.000 1.323 47 W CA -0.032 57.393 57.345 0.133 0.000 1.223 47 W CB 0.656 30.185 29.460 0.115 0.000 1.237 47 W HN 0.353 nan 8.180 nan 0.000 0.535 48 V N 5.548 125.173 119.914 -0.483 0.000 2.581 48 V HA 0.469 4.590 4.120 0.002 0.000 0.240 48 V C 1.087 176.665 176.094 -0.861 0.000 1.054 48 V CA 1.173 63.219 62.300 -0.423 0.000 1.076 48 V CB -0.513 31.242 31.823 -0.112 0.000 0.748 48 V HN 0.789 nan 8.190 nan 0.000 0.474 49 G N -1.245 106.778 108.800 -1.295 0.000 2.451 49 G HA2 0.503 4.465 3.960 0.002 0.000 0.292 49 G HA3 0.503 4.465 3.960 0.002 0.000 0.292 49 G C -2.249 172.401 174.900 -0.417 0.000 1.427 49 G CA 0.187 44.724 45.100 -0.937 0.000 0.792 49 G HN 0.157 nan 8.290 nan 0.000 0.498 50 V N -0.021 119.902 119.914 0.016 0.000 2.841 50 V HA 0.815 4.937 4.120 0.002 0.000 0.310 50 V C -1.250 174.795 176.094 -0.083 0.000 1.090 50 V CA -0.962 61.333 62.300 -0.009 0.000 0.930 50 V CB 1.760 33.529 31.823 -0.089 0.000 1.014 50 V HN 1.021 nan 8.190 nan 0.000 0.425 51 I N 5.894 126.411 120.570 -0.088 0.000 2.362 51 I HA 0.555 4.727 4.170 0.002 0.000 0.289 51 I C -0.808 175.285 176.117 -0.040 0.000 0.994 51 I CA -0.314 60.983 61.300 -0.004 0.000 1.158 51 I CB 0.929 39.004 38.000 0.125 0.000 1.315 51 I HN 0.759 nan 8.210 nan 0.000 0.451 52 W N 5.084 126.483 121.300 0.164 0.000 2.161 52 W HA 0.244 4.905 4.660 0.002 0.000 0.344 52 W C 1.870 178.466 176.519 0.128 0.000 1.262 52 W CA 0.068 57.514 57.345 0.169 0.000 1.270 52 W CB 0.694 30.241 29.460 0.144 0.000 1.126 52 W HN 0.661 nan 8.180 nan 0.000 0.598 53 S N 0.425 116.357 115.700 0.387 0.000 2.387 53 S HA -0.216 4.256 4.470 0.002 0.000 0.230 53 S C 1.965 176.676 174.600 0.185 0.000 1.035 53 S CA 1.390 59.727 58.200 0.228 0.000 1.014 53 S CB -1.255 62.050 63.200 0.174 0.000 0.836 53 S HN 0.755 nan 8.310 nan 0.000 0.466 54 G N 1.597 110.523 108.800 0.210 0.000 2.628 54 G HA2 0.204 4.165 3.960 0.002 0.000 0.217 54 G HA3 0.204 4.165 3.960 0.002 0.000 0.217 54 G C 1.154 176.143 174.900 0.147 0.000 1.240 54 G CA 1.082 46.270 45.100 0.146 0.000 0.792 54 G HN 1.637 nan 8.290 nan 0.000 0.593 55 G N -1.917 107.002 108.800 0.199 0.000 3.288 55 G HA2 0.099 4.061 3.960 0.002 0.000 0.219 55 G HA3 0.099 4.061 3.960 0.002 0.000 0.219 55 G C 0.398 175.414 174.900 0.192 0.000 0.944 55 G CA 0.745 45.949 45.100 0.173 0.000 0.854 55 G HN 1.346 nan 8.290 nan 0.000 0.632 56 S N 0.506 116.351 115.700 0.243 0.000 2.632 56 S HA 0.785 5.257 4.470 0.002 0.000 0.271 56 S C 0.143 174.967 174.600 0.374 0.000 1.260 56 S CA 0.475 58.824 58.200 0.248 0.000 1.010 56 S CB 1.879 65.188 63.200 0.180 0.000 0.965 56 S HN 1.302 nan 8.310 nan 0.000 0.534 57 T N -0.958 113.721 114.554 0.208 0.000 2.906 57 T HA 0.690 5.041 4.350 0.002 0.000 0.295 57 T C -1.223 173.419 174.700 -0.097 0.000 1.061 57 T CA -0.969 61.156 62.100 0.041 0.000 1.000 57 T CB 0.993 69.792 68.868 -0.114 0.000 1.103 57 T HN 0.660 nan 8.240 nan 0.000 0.486 58 N N 0.366 118.997 118.700 -0.115 0.000 2.249 58 N HA 0.611 5.353 4.740 0.002 0.000 0.296 58 N C -1.853 173.630 175.510 -0.046 0.000 1.051 58 N CA -0.702 52.328 53.050 -0.033 0.000 0.815 58 N CB 1.512 40.242 38.487 0.406 0.000 1.487 58 N HN 0.577 nan 8.380 nan 0.000 0.475 59 Y N -0.133 120.305 120.300 0.229 0.000 2.468 59 Y HA 0.412 4.963 4.550 0.002 0.000 0.342 59 Y C 0.538 176.562 175.900 0.207 0.000 1.021 59 Y CA -1.395 56.748 58.100 0.072 0.000 1.079 59 Y CB 0.758 39.234 38.460 0.027 0.000 1.226 59 Y HN 0.469 nan 8.280 nan 0.000 0.460 60 N N 0.962 119.818 118.700 0.260 0.000 2.356 60 N HA -0.101 4.641 4.740 0.002 0.000 0.252 60 N C 0.708 176.368 175.510 0.249 0.000 1.241 60 N CA 0.855 54.100 53.050 0.325 0.000 0.861 60 N CB 1.021 39.606 38.487 0.164 0.000 1.075 60 N HN 0.761 nan 8.380 nan 0.000 0.461 61 S N 3.416 119.259 115.700 0.239 0.000 2.365 61 S HA -0.189 4.282 4.470 0.002 0.000 0.225 61 S C 1.796 176.472 174.600 0.127 0.000 1.039 61 S CA 1.690 59.992 58.200 0.170 0.000 1.033 61 S CB -0.368 62.919 63.200 0.145 0.000 0.887 61 S HN 0.808 nan 8.310 nan 0.000 0.447 62 A N 0.508 123.397 122.820 0.115 0.000 1.969 62 A HA 0.130 4.452 4.320 0.002 0.000 0.218 62 A C 1.840 179.461 177.584 0.063 0.000 1.169 62 A CA 0.999 53.085 52.037 0.082 0.000 0.635 62 A CB -0.332 18.715 19.000 0.079 0.000 0.810 62 A HN 0.482 nan 8.150 nan 0.000 0.445 63 L N -0.439 120.820 121.223 0.060 0.000 2.693 63 L HA 0.153 4.495 4.340 0.002 0.000 0.235 63 L C 2.265 179.128 176.870 -0.012 0.000 1.127 63 L CA 0.356 55.204 54.840 0.014 0.000 0.914 63 L CB -0.196 41.860 42.059 -0.006 0.000 1.193 63 L HN 0.594 nan 8.230 nan 0.000 0.502 64 M N -0.807 118.827 119.600 0.057 0.000 2.446 64 M HA -0.096 4.386 4.480 0.002 0.000 0.263 64 M C 1.772 178.100 176.300 0.047 0.000 1.066 64 M CA 2.072 57.437 55.300 0.108 0.000 1.087 64 M CB -0.464 32.271 32.600 0.225 0.000 1.406 64 M HN 0.235 nan 8.290 nan 0.000 0.459 65 S N -0.255 115.454 115.700 0.014 0.000 2.535 65 S HA 0.223 4.694 4.470 0.002 0.000 0.214 65 S C 1.628 176.201 174.600 -0.044 0.000 0.980 65 S CA -0.537 57.667 58.200 0.006 0.000 0.907 65 S CB 0.006 63.220 63.200 0.023 0.000 0.790 65 S HN 0.667 nan 8.310 nan 0.000 0.510 66 R N -0.033 120.415 120.500 -0.087 0.000 2.373 66 R HA 0.438 4.780 4.340 0.002 0.000 0.221 66 R C -0.239 175.942 176.300 -0.198 0.000 0.893 66 R CA -0.094 55.939 56.100 -0.112 0.000 1.049 66 R CB 0.207 30.457 30.300 -0.083 0.000 1.119 66 R HN 0.326 nan 8.270 nan 0.000 0.535 67 L N 2.067 123.099 121.223 -0.318 0.000 2.326 67 L HA 0.251 4.593 4.340 0.002 0.000 0.278 67 L C -0.014 176.476 176.870 -0.633 0.000 1.092 67 L CA -0.344 54.173 54.840 -0.539 0.000 0.810 67 L CB 1.580 43.150 42.059 -0.814 0.000 1.153 67 L HN 0.059 nan 8.230 nan 0.000 0.439 68 S N 3.522 118.952 115.700 -0.449 0.000 2.547 68 S HA 0.710 5.181 4.470 0.002 0.000 0.281 68 S C -0.820 173.690 174.600 -0.149 0.000 1.118 68 S CA -0.798 57.245 58.200 -0.261 0.000 0.947 68 S CB 1.751 64.900 63.200 -0.084 0.000 1.053 68 S HN 0.422 nan 8.310 nan 0.000 0.482 69 I N 3.207 123.833 120.570 0.094 0.000 2.410 69 I HA 0.434 4.606 4.170 0.002 0.000 0.286 69 I C 0.358 176.601 176.117 0.211 0.000 1.009 69 I CA -0.371 61.020 61.300 0.152 0.000 1.111 69 I CB 1.880 40.045 38.000 0.275 0.000 1.262 69 I HN 0.928 nan 8.210 nan 0.000 0.443 70 S N 5.942 121.773 115.700 0.219 0.000 2.786 70 S HA 0.731 5.202 4.470 0.002 0.000 0.302 70 S C -0.579 174.216 174.600 0.325 0.000 1.080 70 S CA -0.715 57.637 58.200 0.253 0.000 0.925 70 S CB 2.528 65.854 63.200 0.210 0.000 1.325 70 S HN 0.610 nan 8.310 nan 0.000 0.576 71 K N -0.335 120.279 120.400 0.357 0.000 2.622 71 K HA 0.234 4.555 4.320 0.002 0.000 0.263 71 K C -2.678 174.074 176.600 0.253 0.000 0.947 71 K CA -0.317 56.107 56.287 0.229 0.000 0.885 71 K CB 1.717 34.301 32.500 0.139 0.000 1.362 71 K HN 0.694 nan 8.250 nan 0.000 0.413 72 D N 2.856 123.378 120.400 0.203 0.000 2.462 72 D HA 0.255 4.896 4.640 0.002 0.000 0.245 72 D C 0.531 176.865 176.300 0.056 0.000 1.122 72 D CA -0.349 53.752 54.000 0.169 0.000 0.864 72 D CB 1.493 42.452 40.800 0.265 0.000 1.098 72 D HN 0.452 nan 8.370 nan 0.000 0.541 73 N N 0.626 119.352 118.700 0.044 0.000 2.120 73 N HA -0.130 4.611 4.740 0.002 0.000 0.188 73 N C 1.517 177.022 175.510 -0.009 0.000 1.024 73 N CA 0.930 53.984 53.050 0.007 0.000 0.852 73 N CB 0.202 38.700 38.487 0.019 0.000 1.003 73 N HN 0.275 nan 8.380 nan 0.000 0.424 74 S N 0.982 116.688 115.700 0.011 0.000 2.370 74 S HA -0.093 4.379 4.470 0.002 0.000 0.226 74 S C 1.643 176.241 174.600 -0.004 0.000 1.033 74 S CA 1.208 59.411 58.200 0.006 0.000 1.011 74 S CB -0.140 63.071 63.200 0.019 0.000 0.852 74 S HN 0.370 nan 8.310 nan 0.000 0.457 75 K N 0.787 121.191 120.400 0.007 0.000 2.404 75 K HA 0.275 4.597 4.320 0.002 0.000 0.194 75 K C 0.177 176.747 176.600 -0.049 0.000 1.023 75 K CA 0.180 56.467 56.287 0.001 0.000 1.094 75 K CB 0.164 32.696 32.500 0.053 0.000 0.841 75 K HN 0.136 nan 8.250 nan 0.000 0.523 76 S N 1.440 117.090 115.700 -0.083 0.000 3.641 76 S HA -0.169 4.303 4.470 0.002 0.000 0.346 76 S C -0.645 173.839 174.600 -0.194 0.000 1.074 76 S CA 0.738 58.844 58.200 -0.156 0.000 1.026 76 S CB -1.043 62.050 63.200 -0.177 0.000 0.908 76 S HN 0.429 nan 8.310 nan 0.000 0.479 77 Q N -0.288 119.385 119.800 -0.212 0.000 2.365 77 Q HA 0.687 5.029 4.340 0.002 0.000 0.269 77 Q C -0.675 174.985 176.000 -0.567 0.000 1.061 77 Q CA -0.826 54.740 55.803 -0.396 0.000 0.816 77 Q CB 2.383 30.850 28.738 -0.452 0.000 1.325 77 Q HN 0.211 nan 8.270 nan 0.000 0.446 78 V N 2.605 122.179 119.914 -0.568 0.000 2.540 78 V HA 0.531 4.652 4.120 0.002 0.000 0.302 78 V C -1.100 174.827 176.094 -0.278 0.000 1.035 78 V CA -0.677 61.436 62.300 -0.312 0.000 0.873 78 V CB 1.013 32.817 31.823 -0.032 0.000 0.992 78 V HN 0.565 nan 8.190 nan 0.000 0.428 79 F N 4.292 124.376 119.950 0.223 0.000 2.495 79 F HA 0.665 5.193 4.527 0.003 0.000 0.327 79 F C -0.145 175.601 175.800 -0.091 0.000 1.103 79 F CA -0.759 57.288 58.000 0.079 0.000 0.949 79 F CB 1.759 40.766 39.000 0.012 0.000 1.142 79 F HN 0.276 nan 8.300 nan 0.000 0.457 80 L N 4.592 125.672 121.223 -0.237 0.000 2.319 80 L HA 0.524 4.865 4.340 0.002 0.000 0.281 80 L C -0.940 175.707 176.870 -0.372 0.000 1.005 80 L CA -0.574 53.913 54.840 -0.588 0.000 0.828 80 L CB 0.904 42.117 42.059 -1.409 0.000 1.227 80 L HN 0.519 nan 8.230 nan 0.000 0.415 81 K N 5.731 125.964 120.400 -0.278 0.000 2.156 81 K HA 0.772 5.094 4.320 0.002 0.000 0.250 81 K C -1.283 175.158 176.600 -0.266 0.000 0.955 81 K CA -0.683 55.465 56.287 -0.232 0.000 0.855 81 K CB 2.545 34.949 32.500 -0.160 0.000 1.101 81 K HN 0.561 nan 8.250 nan 0.000 0.434 82 L N 1.485 122.690 121.223 -0.030 0.000 2.643 82 L HA 0.248 4.589 4.340 0.002 0.000 0.256 82 L C -0.940 175.931 176.870 0.001 0.000 0.931 82 L CA -0.644 54.185 54.840 -0.019 0.000 0.895 82 L CB 2.523 44.568 42.059 -0.023 0.000 1.430 82 L HN 0.501 nan 8.230 nan 0.000 0.419 83 Q N -0.421 119.387 119.800 0.014 0.000 2.241 83 Q HA 0.322 4.663 4.340 0.002 0.000 0.262 83 Q C 0.730 176.752 176.000 0.037 0.000 1.014 83 Q CA -0.369 55.448 55.803 0.023 0.000 0.885 83 Q CB 2.225 30.977 28.738 0.023 0.000 1.311 83 Q HN 0.634 nan 8.270 nan 0.000 0.461 84 T N 0.235 114.811 114.554 0.036 0.000 2.803 84 T HA -0.195 4.157 4.350 0.002 0.000 0.269 84 T C 0.535 175.265 174.700 0.051 0.000 1.052 84 T CA 2.303 64.430 62.100 0.045 0.000 1.136 84 T CB -0.199 68.690 68.868 0.035 0.000 0.864 84 T HN 0.611 nan 8.240 nan 0.000 0.467 85 D N 0.817 121.244 120.400 0.045 0.000 2.221 85 D HA -0.076 4.565 4.640 0.002 0.000 0.204 85 D C 1.635 177.975 176.300 0.066 0.000 0.982 85 D CA 1.051 55.080 54.000 0.048 0.000 0.857 85 D CB -0.140 40.685 40.800 0.041 0.000 0.934 85 D HN 0.441 nan 8.370 nan 0.000 0.475 86 D N 0.011 120.460 120.400 0.082 0.000 2.371 86 D HA -0.041 4.600 4.640 0.002 0.000 0.221 86 D C 0.095 176.511 176.300 0.192 0.000 0.986 86 D CA 0.514 54.597 54.000 0.138 0.000 0.899 86 D CB -0.334 40.537 40.800 0.119 0.000 0.902 86 D HN 0.104 nan 8.370 nan 0.000 0.530 87 T N 1.461 116.095 114.554 0.133 0.000 2.792 87 T HA 0.357 4.708 4.350 0.002 0.000 0.286 87 T C 0.264 175.029 174.700 0.109 0.000 0.970 87 T CA 0.152 62.334 62.100 0.137 0.000 1.187 87 T CB 0.480 69.408 68.868 0.100 0.000 0.915 87 T HN 0.148 nan 8.240 nan 0.000 0.529 88 A N 3.261 126.165 122.820 0.140 0.000 2.566 88 A HA 0.619 4.941 4.320 0.002 0.000 0.290 88 A C -0.913 176.676 177.584 0.010 0.000 1.071 88 A CA -0.824 51.196 52.037 -0.028 0.000 0.658 88 A CB 0.993 19.804 19.000 -0.315 0.000 1.285 88 A HN 0.545 nan 8.150 nan 0.000 0.427 89 V N 1.320 121.188 119.914 -0.077 0.000 2.461 89 V HA 0.349 4.470 4.120 0.002 0.000 0.275 89 V C -1.059 174.912 176.094 -0.204 0.000 1.047 89 V CA 0.164 62.411 62.300 -0.089 0.000 0.955 89 V CB 0.279 32.014 31.823 -0.147 0.000 0.988 89 V HN 0.637 nan 8.190 nan 0.000 0.471 90 Y N 4.725 124.987 120.300 -0.063 0.000 2.335 90 Y HA 0.564 5.115 4.550 0.002 0.000 0.339 90 Y C -0.208 175.727 175.900 0.059 0.000 0.987 90 Y CA -0.513 57.645 58.100 0.097 0.000 1.140 90 Y CB 1.007 39.551 38.460 0.140 0.000 1.173 90 Y HN 0.528 nan 8.280 nan 0.000 0.486 91 Y N 1.734 122.257 120.300 0.371 0.000 2.420 91 Y HA 0.560 5.112 4.550 0.002 0.000 0.334 91 Y C 0.191 176.124 175.900 0.055 0.000 1.094 91 Y CA -1.316 56.948 58.100 0.274 0.000 1.126 91 Y CB 1.235 39.953 38.460 0.429 0.000 1.217 91 Y HN 0.639 nan 8.280 nan 0.000 0.462 92 c N 0.602 119.106 118.600 -0.159 0.000 2.391 92 c HA 1.010 5.582 4.570 0.002 0.000 0.339 92 c C -0.076 173.722 174.090 -0.486 0.000 1.205 92 c CA -0.933 54.977 56.329 -0.699 0.000 1.937 92 c CB 0.234 42.011 42.510 -1.222 0.000 2.341 92 c HN 0.986 nan 8.230 nan 0.000 0.516 93 A N 2.474 124.887 122.820 -0.678 0.000 2.475 93 A HA 0.835 5.156 4.320 0.002 0.000 0.301 93 A C -0.648 176.584 177.584 -0.588 0.000 1.059 93 A CA -0.728 50.837 52.037 -0.787 0.000 0.710 93 A CB 1.042 19.143 19.000 -1.499 0.000 1.288 93 A HN 1.048 nan 8.150 nan 0.000 0.408 94 K N 1.214 121.344 120.400 -0.449 0.000 2.110 94 K HA 0.587 4.908 4.320 0.002 0.000 0.263 94 K C -0.742 175.671 176.600 -0.312 0.000 0.975 94 K CA -0.492 55.569 56.287 -0.376 0.000 0.895 94 K CB 0.799 33.047 32.500 -0.422 0.000 1.060 94 K HN 0.783 nan 8.250 nan 0.000 0.448 95 H N 0.672 119.660 119.070 -0.135 0.000 2.683 95 H HA -0.020 4.537 4.556 0.002 0.000 0.339 95 H C -0.348 174.949 175.328 -0.052 0.000 1.081 95 H CA -0.668 55.350 56.048 -0.050 0.000 1.432 95 H CB 0.702 30.486 29.762 0.037 0.000 1.462 95 H HN 0.771 nan 8.280 nan 0.000 0.557 96 W N 3.413 124.679 121.300 -0.057 0.000 2.494 96 W HA 0.114 4.775 4.660 0.002 0.000 0.286 96 W C 0.847 177.330 176.519 -0.060 0.000 1.218 96 W CA 0.566 57.820 57.345 -0.151 0.000 1.313 96 W CB -0.078 29.314 29.460 -0.114 0.000 1.105 96 W HN 0.586 nan 8.180 nan 0.000 0.561 97 G N 0.735 109.484 108.800 -0.085 0.000 2.367 97 G HA2 0.322 4.284 3.960 0.002 0.000 0.280 97 G HA3 0.322 4.284 3.960 0.002 0.000 0.280 97 G C 1.022 175.936 174.900 0.024 0.000 1.175 97 G CA 0.030 45.036 45.100 -0.157 0.000 1.001 97 G HN 0.345 nan 8.290 nan 0.000 0.437 98 G N 1.244 110.008 108.800 -0.060 0.000 2.776 98 G HA2 -0.070 3.891 3.960 0.002 0.000 0.209 98 G HA3 -0.070 3.891 3.960 0.002 0.000 0.209 98 G C 0.777 175.514 174.900 -0.272 0.000 1.145 98 G CA 0.483 45.542 45.100 -0.069 0.000 0.791 98 G HN 0.656 nan 8.290 nan 0.000 0.530 99 Y N -0.790 119.567 120.300 0.096 0.000 2.442 99 Y HA 0.488 5.039 4.550 0.002 0.000 0.250 99 Y C 1.071 177.003 175.900 0.052 0.000 1.113 99 Y CA -0.601 57.525 58.100 0.042 0.000 1.273 99 Y CB 0.341 38.789 38.460 -0.020 0.000 1.138 99 Y HN 0.009 nan 8.280 nan 0.000 0.522 100 M N 0.247 119.935 119.600 0.148 0.000 2.078 100 M HA 0.193 4.675 4.480 0.002 0.000 0.320 100 M C 0.093 176.389 176.300 -0.007 0.000 0.969 100 M CA -0.354 54.955 55.300 0.015 0.000 0.929 100 M CB 1.685 34.187 32.600 -0.163 0.000 1.504 100 M HN -0.076 nan 8.290 nan 0.000 0.419 101 D N 1.921 122.262 120.400 -0.098 0.000 2.087 101 D HA -0.028 4.614 4.640 0.002 0.000 0.210 101 D C 0.103 176.246 176.300 -0.262 0.000 0.973 101 D CA 1.669 55.545 54.000 -0.207 0.000 0.882 101 D CB 0.414 41.112 40.800 -0.170 0.000 1.019 101 D HN 0.506 nan 8.370 nan 0.000 0.450 102 H N -1.821 117.148 119.070 -0.168 0.000 2.616 102 H HA 0.310 4.867 4.556 0.002 0.000 0.353 102 H C -0.618 174.699 175.328 -0.018 0.000 1.170 102 H CA -0.661 55.371 56.048 -0.027 0.000 1.212 102 H CB 1.020 30.719 29.762 -0.105 0.000 1.653 102 H HN 0.168 nan 8.280 nan 0.000 0.537 103 W N -0.328 120.987 121.300 0.026 0.000 2.882 103 W HA 0.455 5.116 4.660 0.002 0.000 0.345 103 W C 0.545 177.094 176.519 0.050 0.000 1.125 103 W CA -0.618 56.730 57.345 0.005 0.000 1.167 103 W CB 1.091 30.531 29.460 -0.035 0.000 1.431 103 W HN 0.682 nan 8.180 nan 0.000 0.543 104 G N 0.460 109.434 108.800 0.290 0.000 2.651 104 G HA2 0.211 4.173 3.960 0.002 0.000 0.260 104 G HA3 0.211 4.173 3.960 0.002 0.000 0.260 104 G C 0.586 175.671 174.900 0.308 0.000 1.216 104 G CA -0.447 44.782 45.100 0.215 0.000 0.913 104 G HN 0.621 nan 8.290 nan 0.000 0.535 105 Q N -0.336 119.574 119.800 0.184 0.000 2.436 105 Q HA 0.230 4.571 4.340 0.002 0.000 0.209 105 Q C 1.048 177.106 176.000 0.097 0.000 0.965 105 Q CA 0.569 56.466 55.803 0.156 0.000 0.910 105 Q CB -0.228 28.558 28.738 0.080 0.000 0.980 105 Q HN 1.437 nan 8.270 nan 0.000 0.491 106 G N 0.397 109.201 108.800 0.006 0.000 2.705 106 G HA2 -0.180 3.781 3.960 0.002 0.000 0.686 106 G HA3 -0.180 3.781 3.960 0.002 0.000 0.686 106 G C -0.910 173.902 174.900 -0.147 0.000 1.285 106 G CA -0.140 44.744 45.100 -0.360 0.000 0.800 106 G HN 0.275 nan 8.290 nan 0.000 0.611 107 T N 0.424 114.919 114.554 -0.098 0.000 2.928 107 T HA 0.639 4.991 4.350 0.002 0.000 0.296 107 T C 0.330 175.054 174.700 0.040 0.000 1.000 107 T CA 0.454 62.557 62.100 0.005 0.000 0.989 107 T CB 1.364 70.272 68.868 0.067 0.000 1.005 107 T HN 0.974 nan 8.240 nan 0.000 0.442 108 T N 4.120 118.692 114.554 0.029 0.000 2.834 108 T HA 0.445 4.797 4.350 0.002 0.000 0.298 108 T C -0.330 174.428 174.700 0.096 0.000 0.966 108 T CA -0.078 62.057 62.100 0.059 0.000 1.141 108 T CB 0.166 69.051 68.868 0.028 0.000 0.905 108 T HN 0.456 nan 8.240 nan 0.000 0.535 109 V N 5.133 125.142 119.914 0.158 0.000 2.409 109 V HA 0.405 4.526 4.120 0.002 0.000 0.291 109 V C 0.216 176.399 176.094 0.148 0.000 1.020 109 V CA -0.793 61.587 62.300 0.135 0.000 0.848 109 V CB 2.028 33.916 31.823 0.108 0.000 0.990 109 V HN 0.916 nan 8.190 nan 0.000 0.430 110 T N 4.475 119.111 114.554 0.137 0.000 2.770 110 T HA 0.533 4.884 4.350 0.002 0.000 0.283 110 T C -0.326 174.478 174.700 0.174 0.000 0.988 110 T CA -0.401 61.801 62.100 0.170 0.000 0.957 110 T CB 1.548 70.553 68.868 0.229 0.000 0.930 110 T HN 0.315 nan 8.240 nan 0.000 0.443 111 V N 3.944 123.949 119.914 0.152 0.000 2.313 111 V HA 0.753 4.875 4.120 0.002 0.000 0.278 111 V C 0.168 176.347 176.094 0.143 0.000 1.017 111 V CA -0.328 62.045 62.300 0.122 0.000 0.823 111 V CB 0.661 32.532 31.823 0.080 0.000 1.010 111 V HN 1.075 nan 8.190 nan 0.000 0.443 112 S N 3.185 118.982 115.700 0.162 0.000 2.724 112 S HA 0.437 4.908 4.470 0.002 0.000 0.278 112 S C 0.341 174.992 174.600 0.085 0.000 1.190 112 S CA 0.198 58.493 58.200 0.159 0.000 0.860 112 S CB 1.752 65.140 63.200 0.313 0.000 1.206 112 S HN 0.950 nan 8.310 nan 0.000 0.507 113 S N 0.144 115.884 115.700 0.065 0.000 2.578 113 S HA 0.631 5.102 4.470 0.002 0.000 0.231 113 S C 0.708 175.284 174.600 -0.039 0.000 0.994 113 S CA 0.146 58.347 58.200 0.002 0.000 0.956 113 S CB -0.197 63.006 63.200 0.004 0.000 0.870 113 S HN 1.306 nan 8.310 nan 0.000 0.494 114 A N 2.161 124.962 122.820 -0.032 0.000 2.346 114 A HA 0.595 4.917 4.320 0.002 0.000 0.252 114 A C 0.180 177.467 177.584 -0.494 0.000 1.089 114 A CA -0.440 51.495 52.037 -0.170 0.000 0.797 114 A CB 0.421 19.479 19.000 0.097 0.000 1.047 114 A HN 0.540 nan 8.150 nan 0.000 0.494 115 K N 0.266 120.420 120.400 -0.410 0.000 2.267 115 K HA 0.443 4.764 4.320 0.002 0.000 0.246 115 K C -0.783 175.621 176.600 -0.327 0.000 0.954 115 K CA -0.673 55.410 56.287 -0.339 0.000 0.824 115 K CB 1.347 33.757 32.500 -0.151 0.000 1.167 115 K HN 0.600 nan 8.250 nan 0.000 0.431 116 T N 2.457 116.887 114.554 -0.205 0.000 2.750 116 T HA 0.012 4.363 4.350 0.002 0.000 0.277 116 T C -0.280 174.461 174.700 0.067 0.000 0.996 116 T CA 0.613 62.708 62.100 -0.007 0.000 1.195 116 T CB -0.244 68.636 68.868 0.021 0.000 0.963 116 T HN 0.437 nan 8.240 nan 0.000 0.516 117 T N 6.819 121.480 114.554 0.179 0.000 2.937 117 T HA 0.421 4.773 4.350 0.002 0.000 0.297 117 T C -2.528 172.271 174.700 0.165 0.000 0.991 117 T CA -1.304 60.882 62.100 0.145 0.000 0.990 117 T CB 1.909 70.850 68.868 0.121 0.000 0.991 117 T HN 0.280 nan 8.240 nan 0.000 0.440 118 P HA 0.234 nan 4.420 nan 0.000 0.269 118 P C -2.709 174.574 177.300 -0.029 0.000 1.215 118 P CA -1.368 61.771 63.100 0.065 0.000 0.780 118 P CB -0.340 31.397 31.700 0.062 0.000 0.898 119 P HA 0.150 nan 4.420 nan 0.000 0.281 119 P C -0.460 176.772 177.300 -0.114 0.000 1.249 119 P CA -0.199 62.851 63.100 -0.082 0.000 0.810 119 P CB 0.583 32.139 31.700 -0.240 0.000 1.008 120 S N 0.517 116.132 115.700 -0.140 0.000 2.513 120 S HA 0.365 4.836 4.470 0.002 0.000 0.276 120 S C 0.058 174.334 174.600 -0.541 0.000 1.254 120 S CA -0.513 57.475 58.200 -0.354 0.000 1.053 120 S CB 0.438 63.396 63.200 -0.403 0.000 0.958 120 S HN 0.191 nan 8.310 nan 0.000 0.491 121 V N 4.211 123.781 119.914 -0.573 0.000 2.513 121 V HA 0.508 4.629 4.120 0.002 0.000 0.299 121 V C -1.400 174.398 176.094 -0.493 0.000 1.035 121 V CA -0.674 61.363 62.300 -0.440 0.000 0.889 121 V CB 0.962 32.645 31.823 -0.232 0.000 0.988 121 V HN 0.801 nan 8.190 nan 0.000 0.440 122 Y N 4.973 125.284 120.300 0.018 0.000 2.406 122 Y HA 0.554 5.106 4.550 0.002 0.000 0.340 122 Y C -2.372 173.553 175.900 0.041 0.000 0.975 122 Y CA -3.044 55.074 58.100 0.029 0.000 1.056 122 Y CB 2.108 40.588 38.460 0.033 0.000 1.210 122 Y HN 0.423 nan 8.280 nan 0.000 0.448 123 P HA 0.252 nan 4.420 nan 0.000 0.275 123 P C -0.917 176.471 177.300 0.146 0.000 1.228 123 P CA -0.147 63.046 63.100 0.155 0.000 0.786 123 P CB 1.553 33.338 31.700 0.143 0.000 0.927 124 L N 2.120 123.420 121.223 0.129 0.000 2.324 124 L HA 0.633 4.975 4.340 0.002 0.000 0.274 124 L C 0.144 177.036 176.870 0.036 0.000 1.012 124 L CA -0.604 54.288 54.840 0.086 0.000 0.859 124 L CB 1.391 43.502 42.059 0.086 0.000 1.224 124 L HN 0.397 nan 8.230 nan 0.000 0.429 125 A N 4.284 127.134 122.820 0.051 0.000 2.371 125 A HA 0.900 5.221 4.320 0.002 0.000 0.311 125 A C -2.480 175.153 177.584 0.081 0.000 1.068 125 A CA -1.399 50.672 52.037 0.057 0.000 0.744 125 A CB 0.899 20.006 19.000 0.178 0.000 1.239 125 A HN 0.453 nan 8.150 nan 0.000 0.435 126 P HA 0.266 nan 4.420 nan 0.000 0.266 126 P C 0.615 177.985 177.300 0.115 0.000 1.193 126 P CA 0.360 63.520 63.100 0.100 0.000 0.770 126 P CB 0.475 32.263 31.700 0.146 0.000 0.836 127 G N 0.545 109.390 108.800 0.075 0.000 2.491 127 G HA2 0.156 4.118 3.960 0.002 0.000 0.242 127 G HA3 0.156 4.118 3.960 0.002 0.000 0.242 127 G C 1.030 175.972 174.900 0.070 0.000 1.266 127 G CA -0.579 44.559 45.100 0.064 0.000 0.844 127 G HN 0.812 nan 8.290 nan 0.000 0.571 128 C N 0.976 120.311 119.300 0.058 0.000 2.525 128 C HA 0.309 4.770 4.460 0.002 0.000 0.279 128 C C 2.015 177.026 174.990 0.035 0.000 1.437 128 C CA -0.178 58.868 59.018 0.047 0.000 1.704 128 C CB -0.960 26.800 27.740 0.033 0.000 1.672 128 C HN 0.743 nan 8.230 nan 0.000 0.582 129 G N -0.622 108.198 108.800 0.034 0.000 3.020 129 G HA2 0.276 4.238 3.960 0.002 0.000 0.217 129 G HA3 0.276 4.238 3.960 0.002 0.000 0.217 129 G C -0.005 174.910 174.900 0.025 0.000 1.144 129 G CA 0.205 45.320 45.100 0.025 0.000 0.760 129 G HN 0.508 nan 8.290 nan 0.000 0.548 134 T N 1.248 115.829 114.554 0.045 0.000 2.833 134 T HA 0.819 5.170 4.350 0.002 0.000 0.292 134 T C 1.242 175.963 174.700 0.036 0.000 1.031 134 T CA 0.003 62.124 62.100 0.035 0.000 0.937 134 T CB 1.097 69.983 68.868 0.031 0.000 1.256 134 T HN 0.999 nan 8.240 nan 0.000 0.551 135 G N -0.225 108.592 108.800 0.029 0.000 2.508 135 G HA2 0.239 4.200 3.960 0.002 0.000 0.217 135 G HA3 0.239 4.200 3.960 0.002 0.000 0.217 135 G C 1.579 176.497 174.900 0.029 0.000 2.004 135 G CA 0.294 45.410 45.100 0.027 0.000 0.750 135 G HN 0.651 nan 8.290 nan 0.000 0.730 136 S N 0.501 116.213 115.700 0.021 0.000 2.378 136 S HA -0.097 4.374 4.470 0.002 0.000 0.229 136 S C 1.257 175.871 174.600 0.023 0.000 1.052 136 S CA 1.780 59.992 58.200 0.019 0.000 1.084 136 S CB -0.550 62.657 63.200 0.012 0.000 0.950 136 S HN 0.982 nan 8.310 nan 0.000 0.440 137 S N -0.942 114.771 115.700 0.022 0.000 2.618 137 S HA 0.728 5.199 4.470 0.002 0.000 0.277 137 S C -1.146 173.465 174.600 0.018 0.000 1.138 137 S CA -0.943 57.267 58.200 0.017 0.000 0.844 137 S CB 2.192 65.391 63.200 -0.001 0.000 1.127 137 S HN 0.015 nan 8.310 nan 0.000 0.474 138 V N 1.542 121.459 119.914 0.004 0.000 2.531 138 V HA 0.575 4.696 4.120 0.002 0.000 0.301 138 V C -0.419 175.607 176.094 -0.114 0.000 1.034 138 V CA -0.390 61.900 62.300 -0.017 0.000 0.865 138 V CB 2.114 33.979 31.823 0.070 0.000 0.995 138 V HN 1.078 nan 8.190 nan 0.000 0.424 139 T N 6.939 121.423 114.554 -0.117 0.000 2.799 139 T HA 0.723 5.074 4.350 0.002 0.000 0.286 139 T C -0.318 174.243 174.700 -0.230 0.000 0.973 139 T CA -0.116 61.890 62.100 -0.157 0.000 1.035 139 T CB 0.685 69.503 68.868 -0.083 0.000 0.932 139 T HN 0.346 nan 8.240 nan 0.000 0.469 140 L N 1.565 122.594 121.223 -0.323 0.000 2.283 140 L HA 0.944 5.285 4.340 0.002 0.000 0.259 140 L C 0.561 177.311 176.870 -0.200 0.000 1.027 140 L CA -1.020 53.620 54.840 -0.334 0.000 0.828 140 L CB 2.235 43.971 42.059 -0.538 0.000 1.380 140 L HN 0.791 nan 8.230 nan 0.000 0.425 141 G N -0.860 107.945 108.800 0.009 0.000 2.708 141 G HA2 0.612 4.573 3.960 0.002 0.000 0.289 141 G HA3 0.612 4.573 3.960 0.002 0.000 0.289 141 G C -2.157 172.984 174.900 0.401 0.000 1.416 141 G CA -0.347 44.890 45.100 0.228 0.000 0.829 141 G HN 0.571 nan 8.290 nan 0.000 0.480 142 c N -0.108 118.733 118.600 0.402 0.000 2.482 142 c HA 0.671 5.243 4.570 0.002 0.000 0.317 142 c C -0.584 173.609 174.090 0.171 0.000 1.197 142 c CA -0.594 55.858 56.329 0.205 0.000 1.432 142 c CB 0.724 43.237 42.510 0.005 0.000 2.062 142 c HN 0.770 nan 8.230 nan 0.000 0.471 143 L N 5.059 126.375 121.223 0.155 0.000 2.287 143 L HA 0.774 5.115 4.340 0.002 0.000 0.287 143 L C -0.748 176.194 176.870 0.121 0.000 1.022 143 L CA 0.146 55.087 54.840 0.169 0.000 0.814 143 L CB 1.281 43.469 42.059 0.216 0.000 1.217 143 L HN 0.486 nan 8.230 nan 0.000 0.420 144 V N 5.725 125.707 119.914 0.113 0.000 2.326 144 V HA 0.499 4.620 4.120 0.002 0.000 0.281 144 V C -0.161 176.058 176.094 0.207 0.000 1.015 144 V CA -0.633 61.702 62.300 0.058 0.000 0.823 144 V CB 0.969 32.783 31.823 -0.015 0.000 1.009 144 V HN 0.802 nan 8.190 nan 0.000 0.436 145 K N 3.066 123.558 120.400 0.152 0.000 2.371 145 K HA 0.671 4.992 4.320 0.002 0.000 0.251 145 K C 0.655 177.353 176.600 0.163 0.000 0.934 145 K CA 0.127 56.530 56.287 0.193 0.000 0.798 145 K CB 1.885 34.529 32.500 0.240 0.000 1.204 145 K HN 0.876 nan 8.250 nan 0.000 0.427 146 G N 2.691 111.550 108.800 0.098 0.000 2.198 146 G HA2 -0.273 3.689 3.960 0.002 0.000 0.257 146 G HA3 -0.273 3.689 3.960 0.002 0.000 0.257 146 G C -0.665 174.285 174.900 0.083 0.000 1.042 146 G CA 0.919 46.051 45.100 0.053 0.000 0.791 146 G HN 0.642 nan 8.290 nan 0.000 0.502 147 Y N -1.844 118.468 120.300 0.020 0.000 2.568 147 Y HA 0.879 5.430 4.550 0.002 0.000 0.327 147 Y C -0.148 175.881 175.900 0.215 0.000 1.163 147 Y CA -2.798 55.285 58.100 -0.027 0.000 1.219 147 Y CB 1.406 39.677 38.460 -0.316 0.000 1.308 147 Y HN 0.439 nan 8.280 nan 0.000 0.503 148 F N 1.944 122.031 119.950 0.229 0.000 2.680 148 F HA 0.410 4.939 4.527 0.002 0.000 0.315 148 F C -3.025 173.043 175.800 0.447 0.000 1.099 148 F CA -2.236 55.962 58.000 0.329 0.000 1.033 148 F CB 2.056 41.158 39.000 0.171 0.000 1.285 148 F HN 0.452 nan 8.300 nan 0.000 0.457 149 P HA 0.156 nan 4.420 nan 0.000 0.282 149 P C -0.907 176.682 177.300 0.481 0.000 1.287 149 P CA -0.154 63.480 63.100 0.890 0.000 0.792 149 P CB 0.811 32.935 31.700 0.707 0.000 1.163 150 E N 0.238 120.418 120.200 -0.034 0.000 2.458 150 E HA 0.068 4.419 4.350 0.002 0.000 0.264 150 E C -1.814 174.830 176.600 0.074 0.000 1.097 150 E CA -0.239 56.111 56.400 -0.082 0.000 0.973 150 E CB -0.551 28.915 29.700 -0.390 0.000 0.963 150 E HN 0.416 nan 8.360 nan 0.000 0.451 151 P HA 0.331 nan 4.420 nan 0.000 0.310 151 P C -0.948 176.389 177.300 0.062 0.000 1.292 151 P CA -0.637 62.502 63.100 0.065 0.000 0.861 151 P CB 0.886 32.580 31.700 -0.011 0.000 1.337 152 V N -3.691 116.171 119.914 -0.087 0.000 2.881 152 V HA 0.910 5.032 4.120 0.002 0.000 0.316 152 V C -0.394 175.635 176.094 -0.107 0.000 1.070 152 V CA -0.699 61.502 62.300 -0.164 0.000 0.976 152 V CB 1.110 32.672 31.823 -0.436 0.000 1.038 152 V HN 0.738 nan 8.190 nan 0.000 0.446 153 T N 0.118 114.610 114.554 -0.102 0.000 2.812 153 T HA 0.778 5.129 4.350 0.002 0.000 0.282 153 T C -0.313 174.311 174.700 -0.127 0.000 0.990 153 T CA -0.573 61.473 62.100 -0.090 0.000 0.960 153 T CB 1.218 70.046 68.868 -0.065 0.000 0.948 153 T HN 0.725 nan 8.240 nan 0.000 0.438 163 S N -0.588 115.139 115.700 0.046 0.000 3.586 163 S HA -0.149 4.323 4.470 0.002 0.000 0.309 163 S C 1.282 175.901 174.600 0.031 0.000 1.195 163 S CA 1.873 60.088 58.200 0.025 0.000 0.895 163 S CB -1.348 61.865 63.200 0.022 0.000 0.983 163 S HN 1.135 nan 8.310 nan 0.000 0.563 164 G N -0.257 108.575 108.800 0.052 0.000 2.253 164 G HA2 -0.361 3.601 3.960 0.002 0.000 0.251 164 G HA3 -0.361 3.601 3.960 0.002 0.000 0.251 164 G C 0.902 175.833 174.900 0.052 0.000 0.998 164 G CA 0.869 46.000 45.100 0.052 0.000 0.621 164 G HN 0.962 nan 8.290 nan 0.000 0.524 165 S N -0.620 115.112 115.700 0.052 0.000 2.441 165 S HA -0.006 4.465 4.470 0.002 0.000 0.242 165 S C 0.912 175.535 174.600 0.038 0.000 1.018 165 S CA 1.324 59.549 58.200 0.042 0.000 0.988 165 S CB -0.155 63.073 63.200 0.046 0.000 0.778 165 S HN 0.493 nan 8.310 nan 0.000 0.498 166 L N 0.751 122.010 121.223 0.061 0.000 2.324 166 L HA 0.357 4.698 4.340 0.002 0.000 0.274 166 L C 0.528 177.414 176.870 0.026 0.000 1.012 166 L CA -0.052 54.805 54.840 0.028 0.000 0.859 166 L CB 1.953 44.018 42.059 0.011 0.000 1.224 166 L HN -0.120 nan 8.230 nan 0.000 0.429 167 S N -0.734 114.958 115.700 -0.014 0.000 2.523 167 S HA -0.014 4.457 4.470 0.002 0.000 0.217 167 S C 1.017 175.562 174.600 -0.092 0.000 0.996 167 S CA -0.081 58.094 58.200 -0.041 0.000 0.921 167 S CB 0.378 63.558 63.200 -0.033 0.000 0.829 167 S HN 0.595 nan 8.310 nan 0.000 0.495 168 S N 3.256 118.906 115.700 -0.084 0.000 3.007 168 S HA 0.145 4.616 4.470 0.002 0.000 0.312 168 S C 0.288 174.798 174.600 -0.150 0.000 1.068 168 S CA 0.028 58.169 58.200 -0.098 0.000 1.597 168 S CB -1.480 61.677 63.200 -0.072 0.000 1.495 168 S HN 0.396 nan 8.310 nan 0.000 0.612 172 H N 1.113 120.091 119.070 -0.154 0.000 2.547 172 H HA 0.695 5.252 4.556 0.002 0.000 0.342 172 H C -0.411 174.671 175.328 -0.410 0.000 1.048 172 H CA -0.327 55.525 56.048 -0.326 0.000 1.204 172 H CB 2.051 31.572 29.762 -0.403 0.000 1.493 172 H HN 0.598 nan 8.280 nan 0.000 0.511 173 T N 4.581 118.943 114.554 -0.321 0.000 2.772 173 T HA 0.277 4.628 4.350 0.002 0.000 0.288 173 T C -0.674 173.832 174.700 -0.324 0.000 0.994 173 T CA -0.602 61.385 62.100 -0.187 0.000 0.951 173 T CB -0.039 68.791 68.868 -0.062 0.000 0.933 173 T HN 0.252 nan 8.240 nan 0.000 0.447 174 F N 5.540 125.551 119.950 0.102 0.000 2.405 174 F HA 0.363 4.891 4.527 0.003 0.000 0.355 174 F C -1.589 174.255 175.800 0.074 0.000 1.121 174 F CA -2.660 55.388 58.000 0.079 0.000 1.112 174 F CB 0.603 39.645 39.000 0.070 0.000 1.126 174 F HN 0.315 nan 8.300 nan 0.000 0.481 175 P HA 0.047 nan 4.420 nan 0.000 0.266 175 P C -0.503 176.889 177.300 0.154 0.000 1.195 175 P CA -0.206 62.972 63.100 0.130 0.000 0.768 175 P CB 0.553 32.310 31.700 0.095 0.000 0.838 176 A N 3.931 126.832 122.820 0.136 0.000 2.531 176 A HA 0.270 4.591 4.320 0.002 0.000 0.236 176 A C 0.207 177.894 177.584 0.171 0.000 1.062 176 A CA 0.143 52.281 52.037 0.168 0.000 0.760 176 A CB -0.511 18.565 19.000 0.126 0.000 0.995 176 A HN 0.554 nan 8.150 nan 0.000 0.501 177 L N 1.248 122.569 121.223 0.163 0.000 2.319 177 L HA 0.465 4.807 4.340 0.002 0.000 0.267 177 L C -0.553 176.340 176.870 0.040 0.000 1.011 177 L CA -1.106 53.798 54.840 0.107 0.000 0.818 177 L CB 1.654 43.745 42.059 0.053 0.000 1.316 177 L HN 0.614 nan 8.230 nan 0.000 0.432 178 L N 2.040 123.214 121.223 -0.083 0.000 2.290 178 L HA 0.373 4.715 4.340 0.002 0.000 0.284 178 L C -0.504 176.251 176.870 -0.192 0.000 1.078 178 L CA 0.535 55.194 54.840 -0.303 0.000 0.815 178 L CB 0.909 42.774 42.059 -0.323 0.000 1.162 178 L HN 0.553 nan 8.230 nan 0.000 0.435 179 Q N 3.465 123.138 119.800 -0.212 0.000 2.295 179 Q HA 0.511 4.853 4.340 0.002 0.000 0.259 179 Q C -0.684 175.248 176.000 -0.113 0.000 0.966 179 Q CA -0.339 55.392 55.803 -0.120 0.000 0.763 179 Q CB 1.301 29.993 28.738 -0.076 0.000 1.283 179 Q HN 0.920 nan 8.270 nan 0.000 0.445 184 L N 0.609 121.703 121.223 -0.216 0.000 2.319 184 L HA 0.685 5.026 4.340 0.002 0.000 0.267 184 L C -0.385 176.194 176.870 -0.484 0.000 1.011 184 L CA -1.621 53.052 54.840 -0.279 0.000 0.818 184 L CB 1.265 43.275 42.059 -0.082 0.000 1.316 184 L HN -0.011 nan 8.230 nan 0.000 0.432 185 Y N -0.444 119.544 120.300 -0.520 0.000 2.307 185 Y HA 0.463 5.014 4.550 0.003 0.000 0.324 185 Y C 0.396 175.949 175.900 -0.579 0.000 1.238 185 Y CA -0.170 57.530 58.100 -0.668 0.000 1.280 185 Y CB 1.564 39.400 38.460 -1.039 0.000 1.248 185 Y HN 0.392 nan 8.280 nan 0.000 0.508 186 T N 4.013 118.534 114.554 -0.055 0.000 2.921 186 T HA 0.607 4.958 4.350 0.002 0.000 0.297 186 T C -0.818 174.017 174.700 0.225 0.000 1.013 186 T CA -0.830 61.347 62.100 0.128 0.000 0.990 186 T CB 0.912 69.831 68.868 0.084 0.000 1.023 186 T HN 0.559 nan 8.240 nan 0.000 0.447 187 M N 0.827 120.616 119.600 0.315 0.000 2.745 187 M HA 0.939 5.421 4.480 0.002 0.000 0.290 187 M C -0.694 175.741 176.300 0.225 0.000 1.262 187 M CA -0.780 54.674 55.300 0.257 0.000 0.795 187 M CB 1.746 34.505 32.600 0.265 0.000 1.758 187 M HN 0.418 nan 8.290 nan 0.000 0.461 188 S N -0.757 115.104 115.700 0.268 0.000 2.588 188 S HA 0.885 5.357 4.470 0.002 0.000 0.275 188 S C -1.079 173.782 174.600 0.435 0.000 1.130 188 S CA -0.653 57.718 58.200 0.284 0.000 0.855 188 S CB 1.529 64.844 63.200 0.191 0.000 1.116 188 S HN 1.096 nan 8.310 nan 0.000 0.472 189 S N 0.738 116.684 115.700 0.409 0.000 2.541 189 S HA 0.822 5.293 4.470 0.002 0.000 0.280 189 S C -0.741 174.159 174.600 0.501 0.000 1.112 189 S CA -0.251 58.225 58.200 0.460 0.000 0.925 189 S CB 1.357 64.828 63.200 0.450 0.000 1.067 189 S HN 1.517 nan 8.310 nan 0.000 0.479 190 S N 2.649 118.566 115.700 0.361 0.000 2.599 190 S HA 0.873 5.344 4.470 0.002 0.000 0.294 190 S C -1.167 173.277 174.600 -0.261 0.000 1.094 190 S CA -0.683 57.584 58.200 0.112 0.000 0.931 190 S CB 1.607 64.934 63.200 0.212 0.000 1.093 190 S HN 1.059 nan 8.310 nan 0.000 0.488 191 V N 1.434 120.983 119.914 -0.608 0.000 2.760 191 V HA 0.704 4.826 4.120 0.002 0.000 0.309 191 V C -0.985 174.842 176.094 -0.446 0.000 1.077 191 V CA -0.174 61.687 62.300 -0.732 0.000 0.910 191 V CB 2.403 33.358 31.823 -1.446 0.000 1.008 191 V HN 1.146 nan 8.190 nan 0.000 0.424 192 T N 5.634 120.016 114.554 -0.286 0.000 2.779 192 T HA 0.686 5.038 4.350 0.002 0.000 0.280 192 T C -0.572 174.030 174.700 -0.163 0.000 0.987 192 T CA -0.293 61.697 62.100 -0.182 0.000 0.966 192 T CB 1.324 70.140 68.868 -0.087 0.000 0.933 192 T HN 0.998 nan 8.240 nan 0.000 0.442 193 V N 1.656 121.491 119.914 -0.132 0.000 3.001 193 V HA 0.792 4.914 4.120 0.002 0.000 0.314 193 V C -3.048 173.038 176.094 -0.014 0.000 1.099 193 V CA -3.420 58.837 62.300 -0.072 0.000 0.989 193 V CB 1.590 33.375 31.823 -0.063 0.000 1.040 193 V HN 0.477 nan 8.190 nan 0.000 0.434 194 P HA 0.114 nan 4.420 nan 0.000 0.265 194 P C 0.855 178.196 177.300 0.069 0.000 1.193 194 P CA 0.518 63.636 63.100 0.031 0.000 0.765 194 P CB 0.957 32.673 31.700 0.028 0.000 0.823 195 S N 1.658 117.401 115.700 0.071 0.000 2.515 195 S HA -0.031 4.440 4.470 0.002 0.000 0.231 195 S C 0.871 175.529 174.600 0.098 0.000 0.987 195 S CA 0.499 58.765 58.200 0.111 0.000 0.936 195 S CB -0.610 62.644 63.200 0.091 0.000 0.766 195 S HN 0.576 nan 8.310 nan 0.000 0.528 199 W N 2.669 123.972 121.300 0.005 0.000 3.259 199 W HA 0.674 5.335 4.660 0.002 0.000 0.331 199 W C -2.965 173.560 176.519 0.010 0.000 1.144 199 W CA -1.564 55.787 57.345 0.010 0.000 1.227 199 W CB 1.933 31.398 29.460 0.009 0.000 1.371 199 W HN -0.068 nan 8.180 nan 0.000 0.491 203 Q N 1.699 121.513 119.800 0.024 0.000 2.226 203 Q HA 0.566 4.907 4.340 0.002 0.000 0.256 203 Q C -0.684 175.414 176.000 0.163 0.000 0.962 203 Q CA -0.212 55.638 55.803 0.077 0.000 0.887 203 Q CB 1.743 30.534 28.738 0.088 0.000 1.282 203 Q HN 0.323 nan 8.270 nan 0.000 0.449 204 T N 0.660 115.300 114.554 0.144 0.000 2.901 204 T HA 0.346 4.698 4.350 0.002 0.000 0.301 204 T C -0.864 173.979 174.700 0.239 0.000 1.012 204 T CA -0.335 61.880 62.100 0.191 0.000 1.135 204 T CB 0.154 69.096 68.868 0.124 0.000 0.936 204 T HN 0.297 nan 8.240 nan 0.000 0.539 205 V N 5.737 125.836 119.914 0.308 0.000 2.531 205 V HA 0.549 4.671 4.120 0.002 0.000 0.301 205 V C 0.259 176.506 176.094 0.255 0.000 1.034 205 V CA -0.642 61.815 62.300 0.261 0.000 0.865 205 V CB 2.183 34.111 31.823 0.174 0.000 0.995 205 V HN 1.089 nan 8.190 nan 0.000 0.424 209 S N 2.025 117.470 115.700 -0.424 0.000 2.498 209 S HA 0.769 5.240 4.470 0.002 0.000 0.317 209 S C -0.738 173.707 174.600 -0.259 0.000 1.090 209 S CA -0.335 57.711 58.200 -0.256 0.000 1.089 209 S CB 1.007 64.104 63.200 -0.172 0.000 0.997 209 S HN 1.269 nan 8.310 nan 0.000 0.470 210 V N 4.890 124.678 119.914 -0.210 0.000 2.313 210 V HA 0.655 4.777 4.120 0.002 0.000 0.278 210 V C 0.419 176.430 176.094 -0.138 0.000 1.017 210 V CA -0.691 61.490 62.300 -0.197 0.000 0.823 210 V CB 0.823 32.517 31.823 -0.216 0.000 1.010 210 V HN 1.006 nan 8.190 nan 0.000 0.443 211 A N 3.788 126.537 122.820 -0.118 0.000 2.289 211 A HA 0.532 4.853 4.320 0.002 0.000 0.298 211 A C -0.080 177.488 177.584 -0.027 0.000 1.208 211 A CA -0.303 51.692 52.037 -0.069 0.000 0.845 211 A CB 0.097 19.056 19.000 -0.069 0.000 1.125 211 A HN 0.955 nan 8.150 nan 0.000 0.517 212 H N 4.789 123.787 119.070 -0.120 0.000 2.530 212 H HA 0.259 4.816 4.556 0.002 0.000 0.246 212 H C -2.185 173.115 175.328 -0.048 0.000 1.346 212 H CA -1.833 54.152 56.048 -0.105 0.000 1.424 212 H CB 1.193 30.890 29.762 -0.108 0.000 1.445 212 H HN 0.408 nan 8.280 nan 0.000 0.511 213 P HA -0.215 nan 4.420 nan 0.000 0.216 213 P C 1.493 178.654 177.300 -0.231 0.000 1.154 213 P CA 2.084 65.084 63.100 -0.167 0.000 0.865 213 P CB 0.199 31.824 31.700 -0.126 0.000 0.789 214 A N -0.108 122.461 122.820 -0.418 0.000 1.917 214 A HA -0.230 4.092 4.320 0.002 0.000 0.219 214 A C 2.239 179.700 177.584 -0.204 0.000 1.182 214 A CA 2.688 54.527 52.037 -0.330 0.000 0.633 214 A CB -1.514 17.258 19.000 -0.380 0.000 0.819 214 A HN 0.391 nan 8.150 nan 0.000 0.448 215 S N -2.673 112.903 115.700 -0.206 0.000 2.556 215 S HA 0.276 4.747 4.470 0.002 0.000 0.216 215 S C 0.647 175.255 174.600 0.013 0.000 0.970 215 S CA 0.795 59.014 58.200 0.032 0.000 0.912 215 S CB -0.132 63.217 63.200 0.248 0.000 0.790 215 S HN 0.836 nan 8.310 nan 0.000 0.504 216 S N 1.319 116.998 115.700 -0.034 0.000 3.698 216 S HA -0.123 4.349 4.470 0.002 0.000 0.338 216 S C 0.232 174.832 174.600 -0.000 0.000 1.089 216 S CA 0.904 59.090 58.200 -0.023 0.000 0.991 216 S CB -2.428 60.761 63.200 -0.019 0.000 0.909 216 S HN 1.153 nan 8.310 nan 0.000 0.485 217 T N -1.080 113.488 114.554 0.023 0.000 2.829 217 T HA 0.691 5.043 4.350 0.002 0.000 0.280 217 T C -0.316 174.383 174.700 -0.001 0.000 0.999 217 T CA -0.586 61.526 62.100 0.020 0.000 0.983 217 T CB 2.083 70.976 68.868 0.041 0.000 0.968 217 T HN 0.037 nan 8.240 nan 0.000 0.446 218 T N 2.609 117.150 114.554 -0.023 0.000 2.807 218 T HA 0.604 4.956 4.350 0.002 0.000 0.279 218 T C -0.676 173.991 174.700 -0.055 0.000 0.993 218 T CA -0.586 61.487 62.100 -0.045 0.000 0.970 218 T CB 1.352 70.193 68.868 -0.045 0.000 0.950 218 T HN 0.655 nan 8.240 nan 0.000 0.441 219 V N 3.720 123.585 119.914 -0.081 0.000 2.487 219 V HA 0.442 4.564 4.120 0.002 0.000 0.298 219 V C -0.820 175.210 176.094 -0.107 0.000 1.028 219 V CA -0.913 61.334 62.300 -0.088 0.000 0.860 219 V CB 2.007 33.767 31.823 -0.104 0.000 0.991 219 V HN 0.811 nan 8.190 nan 0.000 0.427 220 D N 3.376 123.726 120.400 -0.082 0.000 2.198 220 D HA 0.680 5.321 4.640 0.002 0.000 0.247 220 D C -0.435 175.826 176.300 -0.064 0.000 1.010 220 D CA -0.536 53.414 54.000 -0.084 0.000 0.880 220 D CB 2.128 42.896 40.800 -0.053 0.000 1.209 220 D HN 0.335 nan 8.370 nan 0.000 0.451 221 K N 0.860 121.220 120.400 -0.067 0.000 2.601 221 K HA 0.251 4.572 4.320 0.002 0.000 0.249 221 K C -0.799 175.814 176.600 0.023 0.000 0.966 221 K CA -0.582 55.694 56.287 -0.018 0.000 0.827 221 K CB 1.559 34.044 32.500 -0.025 0.000 1.178 221 K HN 0.068 nan 8.250 nan 0.000 0.437 222 K N 3.600 124.037 120.400 0.061 0.000 2.322 222 K HA 0.216 4.538 4.320 0.002 0.000 0.283 222 K C -0.297 176.400 176.600 0.161 0.000 1.042 222 K CA -0.304 56.050 56.287 0.112 0.000 0.958 222 K CB 0.533 33.095 32.500 0.102 0.000 0.984 222 K HN 0.408 nan 8.250 nan 0.000 0.473 227 P HA 0.173 nan 4.420 nan 0.000 0.270 227 P C -0.175 177.189 177.300 0.106 0.000 1.223 227 P CA -0.176 63.014 63.100 0.149 0.000 0.785 227 P CB 0.634 32.288 31.700 -0.077 0.000 0.923 228 R N 0.000 120.563 120.500 0.104 0.000 2.786 228 R HA 0.000 4.341 4.340 0.002 0.000 0.208 228 R CA 0.000 56.143 56.100 0.071 0.000 0.921 228 R CB 0.000 30.325 30.300 0.041 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535