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 2wzy_1_C DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RER 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.292 176.300 -0.014 0.000 2.045 -5 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 -5 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 -4 D N -1.129 119.260 120.400 -0.019 0.000 2.390 -4 D HA 0.642 5.281 4.640 -0.002 0.000 0.249 -4 D C 1.186 177.462 176.300 -0.041 0.000 1.144 -4 D CA 1.832 55.814 54.000 -0.029 0.000 0.880 -4 D CB 0.138 40.922 40.800 -0.027 0.000 1.182 -4 D HN 2.002 nan 8.370 nan 0.000 0.451 -3 D N -1.277 119.084 120.400 -0.065 0.000 2.075 -3 D HA -0.154 4.484 4.640 -0.002 0.000 0.168 -3 D C 1.243 177.484 176.300 -0.099 0.000 1.113 -3 D CA 2.123 56.062 54.000 -0.101 0.000 1.082 -3 D CB -2.135 38.620 40.800 -0.074 0.000 1.171 -3 D HN 1.170 nan 8.370 nan 0.000 0.531 -2 D N -0.292 120.082 120.400 -0.042 0.000 2.290 -2 D HA 0.517 5.156 4.640 -0.002 0.000 0.224 -2 D C 2.027 178.327 176.300 0.000 0.000 0.967 -2 D CA 2.571 56.569 54.000 -0.003 0.000 0.893 -2 D CB -0.714 40.092 40.800 0.009 0.000 1.037 -2 D HN 1.601 nan 8.370 nan 0.000 0.477 -1 K N -0.224 120.169 120.400 -0.010 0.000 3.000 -1 K HA 0.612 4.931 4.320 -0.002 0.000 0.265 -1 K C 0.785 177.367 176.600 -0.030 0.000 1.260 -1 K CA 0.365 56.647 56.287 -0.008 0.000 1.209 -1 K CB -0.798 31.699 32.500 -0.006 0.000 1.484 -1 K HN 0.479 nan 8.250 nan 0.000 0.283 0 L N -2.613 118.580 121.223 -0.051 0.000 2.877 0 L HA 0.283 4.622 4.340 -0.002 0.000 0.275 0 L C 1.770 178.586 176.870 -0.090 0.000 1.027 0 L CA 0.483 55.262 54.840 -0.101 0.000 1.135 0 L CB 0.575 42.526 42.059 -0.180 0.000 2.080 0 L HN 0.591 nan 8.230 nan 0.000 0.560 1 H N -1.581 117.481 119.070 -0.014 0.000 2.555 1 H HA 0.071 4.626 4.556 -0.002 0.000 0.269 1 H C 2.102 177.423 175.328 -0.012 0.000 0.988 1 H CA 0.811 56.850 56.048 -0.015 0.000 1.178 1 H CB 0.527 30.280 29.762 -0.014 0.000 1.373 1 H HN 0.338 nan 8.280 nan 0.000 0.588 2 S N 0.578 116.331 115.700 0.088 0.000 2.368 2 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 2 S C 1.952 176.568 174.600 0.027 0.000 1.029 2 S CA 1.274 59.504 58.200 0.050 0.000 0.988 2 S CB 0.082 63.300 63.200 0.032 0.000 0.838 2 S HN 0.486 nan 8.310 nan 0.000 0.462 3 Q N 0.417 120.224 119.800 0.012 0.000 2.084 3 Q HA 0.016 4.354 4.340 -0.002 0.000 0.202 3 Q C 2.544 178.536 176.000 -0.013 0.000 0.978 3 Q CA 1.457 57.253 55.803 -0.013 0.000 0.844 3 Q CB -0.418 28.306 28.738 -0.023 0.000 0.898 3 Q HN 0.700 nan 8.270 nan 0.000 0.426 4 A N 1.342 124.181 122.820 0.032 0.000 1.933 4 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 4 A C 1.762 179.351 177.584 0.009 0.000 1.175 4 A CA 1.577 53.641 52.037 0.045 0.000 0.628 4 A CB -0.493 18.605 19.000 0.165 0.000 0.814 4 A HN 0.278 nan 8.150 nan 0.000 0.444 5 N N -0.276 118.437 118.700 0.022 0.000 2.120 5 N HA -0.136 4.602 4.740 -0.002 0.000 0.188 5 N C 1.551 177.039 175.510 -0.037 0.000 1.024 5 N CA 1.393 54.459 53.050 0.025 0.000 0.852 5 N CB -0.540 37.979 38.487 0.054 0.000 1.003 5 N HN 0.407 nan 8.380 nan 0.000 0.424 6 L N 0.770 121.938 121.223 -0.091 0.000 2.017 6 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 6 L C 2.099 178.785 176.870 -0.307 0.000 1.073 6 L CA 1.502 56.215 54.840 -0.212 0.000 0.745 6 L CB -0.451 41.515 42.059 -0.155 0.000 0.894 6 L HN 0.159 nan 8.230 nan 0.000 0.432 7 M N -1.541 117.934 119.600 -0.208 0.000 2.229 7 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 7 M C 2.413 178.584 176.300 -0.214 0.000 1.063 7 M CA 1.278 56.444 55.300 -0.223 0.000 1.114 7 M CB -0.235 32.282 32.600 -0.139 0.000 1.387 7 M HN 0.209 nan 8.290 nan 0.000 0.420 8 R N 0.409 120.827 120.500 -0.137 0.000 2.073 8 R HA -0.146 4.193 4.340 -0.002 0.000 0.229 8 R C 2.134 178.361 176.300 -0.122 0.000 1.120 8 R CA 1.149 57.209 56.100 -0.066 0.000 0.967 8 R CB -0.279 30.039 30.300 0.029 0.000 0.862 8 R HN 0.239 nan 8.270 nan 0.000 0.436 9 L N 1.642 122.688 121.223 -0.295 0.000 2.042 9 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 9 L C 1.740 178.146 176.870 -0.773 0.000 1.076 9 L CA 1.908 56.261 54.840 -0.811 0.000 0.749 9 L CB -0.307 41.069 42.059 -1.138 0.000 0.893 9 L HN 0.031 nan 8.230 nan 0.000 0.432 10 K N -1.219 118.716 120.400 -0.775 0.000 2.097 10 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 10 K C 2.169 178.426 176.600 -0.571 0.000 1.050 10 K CA 1.298 57.027 56.287 -0.929 0.000 0.938 10 K CB -0.116 31.789 32.500 -0.991 0.000 0.718 10 K HN 0.306 nan 8.250 nan 0.000 0.442 11 S N 1.304 116.805 115.700 -0.332 0.000 2.355 11 S HA -0.133 4.336 4.470 -0.002 0.000 0.222 11 S C 1.355 175.924 174.600 -0.052 0.000 1.031 11 S CA 1.401 59.514 58.200 -0.144 0.000 0.993 11 S CB -0.216 62.926 63.200 -0.096 0.000 0.859 11 S HN 0.259 nan 8.310 nan 0.000 0.453 12 D N 1.465 121.829 120.400 -0.061 0.000 2.104 12 D HA -0.076 4.563 4.640 -0.002 0.000 0.194 12 D C 1.889 178.222 176.300 0.056 0.000 0.994 12 D CA 0.978 54.989 54.000 0.019 0.000 0.830 12 D CB -0.361 40.479 40.800 0.066 0.000 0.959 12 D HN 0.331 nan 8.370 nan 0.000 0.452 13 L N -0.715 120.531 121.223 0.038 0.000 2.095 13 L HA -0.077 4.262 4.340 -0.002 0.000 0.204 13 L C 2.240 179.323 176.870 0.355 0.000 1.080 13 L CA 0.624 55.583 54.840 0.199 0.000 0.759 13 L CB -0.246 41.957 42.059 0.240 0.000 0.914 13 L HN -0.062 nan 8.230 nan 0.000 0.439 14 F N 0.325 120.257 119.950 -0.029 0.000 2.138 14 F HA -0.003 4.523 4.527 -0.003 0.000 0.283 14 F C 1.908 177.712 175.800 0.006 0.000 1.100 14 F CA 0.681 58.682 58.000 0.001 0.000 1.189 14 F CB -0.951 38.035 39.000 -0.023 0.000 1.060 14 F HN -0.009 nan 8.300 nan 0.000 0.492 15 N N -0.355 118.469 118.700 0.207 0.000 2.421 15 N HA 0.057 4.795 4.740 -0.002 0.000 0.201 15 N C 1.219 176.774 175.510 0.074 0.000 1.198 15 N CA 0.162 53.278 53.050 0.111 0.000 0.838 15 N CB 0.321 38.851 38.487 0.071 0.000 1.011 15 N HN 0.131 nan 8.380 nan 0.000 0.463 16 R N -1.410 119.139 120.500 0.082 0.000 5.324 16 R HA 0.336 4.675 4.340 -0.002 0.000 0.103 16 R C -0.359 175.983 176.300 0.069 0.000 0.980 16 R CA 0.085 56.223 56.100 0.064 0.000 0.877 16 R CB -0.231 30.103 30.300 0.056 0.000 1.354 16 R HN -0.117 nan 8.270 nan 0.000 0.391 17 S N 3.850 119.599 115.700 0.083 0.000 2.546 17 S HA 0.199 4.667 4.470 -0.002 0.000 0.290 17 S C -2.416 172.231 174.600 0.080 0.000 1.290 17 S CA -0.494 57.757 58.200 0.085 0.000 1.069 17 S CB 0.758 64.020 63.200 0.105 0.000 0.846 17 S HN 0.253 nan 8.310 nan 0.000 0.495 18 P HA -0.003 nan 4.420 nan 0.000 0.262 18 P C -0.446 176.893 177.300 0.066 0.000 1.182 18 P CA 0.395 63.528 63.100 0.054 0.000 0.761 18 P CB 0.330 32.057 31.700 0.045 0.000 0.795 19 M N 2.593 122.224 119.600 0.051 0.000 2.359 19 M HA 0.189 4.668 4.480 -0.002 0.000 0.322 19 M C 0.282 176.637 176.300 0.090 0.000 1.166 19 M CA -0.824 54.514 55.300 0.063 0.000 1.067 19 M CB 0.687 33.287 32.600 -0.001 0.000 1.523 19 M HN 0.286 nan 8.290 nan 0.000 0.467 20 Y N 4.037 124.326 120.300 -0.019 0.000 2.569 20 Y HA 0.091 4.640 4.550 -0.003 0.000 0.332 20 Y C -1.472 174.369 175.900 -0.097 0.000 1.120 20 Y CA -1.090 56.967 58.100 -0.072 0.000 1.416 20 Y CB 0.327 38.741 38.460 -0.078 0.000 1.210 20 Y HN 0.392 nan 8.280 nan 0.000 0.528 21 P HA 0.307 nan 4.420 nan 0.000 0.252 21 P C -0.139 176.772 177.300 -0.648 0.000 1.218 21 P CA 0.948 63.792 63.100 -0.426 0.000 0.807 21 P CB 0.654 32.191 31.700 -0.271 0.000 1.072 22 G N 0.815 108.711 108.800 -1.508 0.000 2.357 22 G HA2 0.079 4.038 3.960 -0.002 0.000 0.643 22 G HA3 0.079 4.038 3.960 -0.002 0.000 0.643 22 G C -3.456 170.824 174.900 -1.033 0.000 1.358 22 G CA -0.934 43.379 45.100 -1.312 0.000 0.986 22 G HN -0.087 nan 8.290 nan 0.000 0.620 23 P HA 0.487 nan 4.420 nan 0.000 0.282 23 P C 0.138 177.322 177.300 -0.192 0.000 1.249 23 P CA 0.057 62.929 63.100 -0.380 0.000 0.806 23 P CB 1.516 32.946 31.700 -0.451 0.000 0.984 24 T N -2.079 112.415 114.554 -0.100 0.000 2.940 24 T HA 0.312 4.660 4.350 -0.002 0.000 0.288 24 T C 1.161 175.863 174.700 0.004 0.000 1.045 24 T CA -0.854 61.235 62.100 -0.019 0.000 1.018 24 T CB 1.650 70.500 68.868 -0.030 0.000 1.151 24 T HN 0.262 nan 8.240 nan 0.000 0.529 25 K N -0.212 120.206 120.400 0.030 0.000 2.113 25 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 25 K C 0.820 177.400 176.600 -0.033 0.000 1.047 25 K CA 1.749 58.048 56.287 0.021 0.000 0.928 25 K CB -0.181 32.328 32.500 0.016 0.000 0.716 25 K HN 0.565 nan 8.250 nan 0.000 0.446 26 D N 0.007 120.386 120.400 -0.034 0.000 2.339 26 D HA -0.028 4.610 4.640 -0.002 0.000 0.217 26 D C -0.381 175.899 176.300 -0.033 0.000 1.050 26 D CA 0.626 54.600 54.000 -0.044 0.000 0.856 26 D CB 0.288 41.065 40.800 -0.038 0.000 0.922 26 D HN 0.147 nan 8.370 nan 0.000 0.518 27 D N 0.402 120.785 120.400 -0.028 0.000 2.735 27 D HA 0.159 4.798 4.640 -0.002 0.000 0.291 27 D C -2.692 173.593 176.300 -0.025 0.000 1.205 27 D CA -1.687 52.300 54.000 -0.021 0.000 0.777 27 D CB 1.154 41.945 40.800 -0.015 0.000 1.234 27 D HN -0.120 nan 8.370 nan 0.000 0.520 28 P HA 0.297 nan 4.420 nan 0.000 0.282 28 P C -0.860 176.425 177.300 -0.025 0.000 1.249 28 P CA -0.816 62.271 63.100 -0.022 0.000 0.806 28 P CB 1.402 33.111 31.700 0.015 0.000 0.984 29 L N 2.188 123.383 121.223 -0.048 0.000 2.307 29 L HA 0.443 4.781 4.340 -0.002 0.000 0.284 29 L C -0.249 176.631 176.870 0.016 0.000 1.023 29 L CA 0.042 54.861 54.840 -0.034 0.000 0.810 29 L CB 1.311 43.311 42.059 -0.099 0.000 1.231 29 L HN 0.267 nan 8.230 nan 0.000 0.423 30 T N 4.445 119.027 114.554 0.047 0.000 2.780 30 T HA 0.511 4.860 4.350 -0.002 0.000 0.294 30 T C -0.443 174.332 174.700 0.125 0.000 0.949 30 T CA -0.240 61.903 62.100 0.073 0.000 1.074 30 T CB 0.815 69.719 68.868 0.060 0.000 0.910 30 T HN 0.366 nan 8.240 nan 0.000 0.501 31 V N 4.194 124.185 119.914 0.129 0.000 2.448 31 V HA 0.442 4.561 4.120 -0.002 0.000 0.295 31 V C 0.264 176.439 176.094 0.134 0.000 1.025 31 V CA -0.793 61.615 62.300 0.180 0.000 0.859 31 V CB 2.096 34.011 31.823 0.153 0.000 0.988 31 V HN 0.936 nan 8.190 nan 0.000 0.431 32 T N 6.177 120.813 114.554 0.137 0.000 2.794 32 T HA 0.690 5.039 4.350 -0.002 0.000 0.280 32 T C -0.787 173.936 174.700 0.038 0.000 0.987 32 T CA -0.315 61.829 62.100 0.073 0.000 0.993 32 T CB 1.436 70.334 68.868 0.051 0.000 0.939 32 T HN 0.335 nan 8.240 nan 0.000 0.449 33 L N 2.535 123.750 121.223 -0.014 0.000 2.386 33 L HA 0.873 5.212 4.340 -0.002 0.000 0.271 33 L C -0.130 176.633 176.870 -0.179 0.000 0.993 33 L CA 0.023 54.791 54.840 -0.120 0.000 0.819 33 L CB 1.752 43.757 42.059 -0.089 0.000 1.294 33 L HN 0.844 nan 8.230 nan 0.000 0.414 34 G N 2.449 111.029 108.800 -0.367 0.000 2.692 34 G HA2 0.644 4.602 3.960 -0.002 0.000 0.291 34 G HA3 0.644 4.602 3.960 -0.002 0.000 0.291 34 G C -2.101 172.443 174.900 -0.593 0.000 1.423 34 G CA -0.407 44.518 45.100 -0.293 0.000 0.843 34 G HN 0.265 nan 8.290 nan 0.000 0.486 35 F N 0.161 120.049 119.950 -0.104 0.000 2.529 35 F HA 0.534 5.059 4.527 -0.003 0.000 0.320 35 F C 0.304 176.073 175.800 -0.051 0.000 1.118 35 F CA -0.615 57.315 58.000 -0.117 0.000 0.915 35 F CB 3.074 41.922 39.000 -0.254 0.000 1.161 35 F HN 0.249 nan 8.300 nan 0.000 0.445 36 T N 4.849 119.495 114.554 0.153 0.000 2.770 36 T HA 0.372 4.720 4.350 -0.002 0.000 0.297 36 T C -0.809 173.904 174.700 0.021 0.000 0.997 36 T CA -0.356 61.778 62.100 0.056 0.000 0.949 36 T CB 0.574 69.449 68.868 0.012 0.000 0.941 36 T HN 0.319 nan 8.240 nan 0.000 0.457 37 L N 4.000 125.261 121.223 0.064 0.000 2.265 37 L HA 0.385 4.724 4.340 -0.002 0.000 0.288 37 L C 1.069 178.038 176.870 0.165 0.000 1.058 37 L CA 0.360 55.270 54.840 0.116 0.000 0.809 37 L CB 1.070 43.183 42.059 0.090 0.000 1.179 37 L HN 0.668 nan 8.230 nan 0.000 0.429 38 Q N 1.879 121.712 119.800 0.055 0.000 2.390 38 Q HA 0.160 4.498 4.340 -0.002 0.000 0.216 38 Q C -0.635 175.246 176.000 -0.197 0.000 0.916 38 Q CA 0.275 56.026 55.803 -0.087 0.000 0.911 38 Q CB 0.758 29.333 28.738 -0.271 0.000 1.035 38 Q HN 0.772 nan 8.270 nan 0.000 0.541 39 D N -0.797 119.575 120.400 -0.047 0.000 2.886 39 D HA 0.283 4.922 4.640 -0.002 0.000 0.216 39 D C -1.528 174.861 176.300 0.148 0.000 1.256 39 D CA -0.417 53.527 54.000 -0.094 0.000 0.844 39 D CB 1.544 42.298 40.800 -0.077 0.000 1.669 39 D HN 0.085 nan 8.370 nan 0.000 0.513 40 I N 4.019 124.741 120.570 0.253 0.000 2.291 40 I HA 0.144 4.313 4.170 -0.002 0.000 0.290 40 I C 1.398 177.636 176.117 0.201 0.000 1.050 40 I CA -0.521 60.855 61.300 0.127 0.000 1.245 40 I CB 1.454 39.408 38.000 -0.076 0.000 1.405 40 I HN 0.280 nan 8.210 nan 0.000 0.478 41 V N 5.146 125.136 119.914 0.128 0.000 2.346 41 V HA -0.027 4.092 4.120 -0.002 0.000 0.244 41 V C 0.890 177.105 176.094 0.203 0.000 1.037 41 V CA 1.338 63.726 62.300 0.148 0.000 1.029 41 V CB -0.370 31.502 31.823 0.080 0.000 0.663 41 V HN 0.662 nan 8.190 nan 0.000 0.454 42 K N -0.546 119.930 120.400 0.126 0.000 2.502 42 K HA 0.684 5.003 4.320 -0.002 0.000 0.257 42 K C -1.730 174.876 176.600 0.010 0.000 0.938 42 K CA -0.328 56.035 56.287 0.127 0.000 0.819 42 K CB 2.317 34.865 32.500 0.080 0.000 1.333 42 K HN 0.156 nan 8.250 nan 0.000 0.434 43 A N 3.043 125.898 122.820 0.059 0.000 2.522 43 A HA 0.247 4.566 4.320 -0.002 0.000 0.285 43 A C -1.490 176.123 177.584 0.049 0.000 1.198 43 A CA -0.620 51.413 52.037 -0.006 0.000 0.742 43 A CB 0.894 19.864 19.000 -0.050 0.000 1.176 43 A HN 0.649 nan 8.150 nan 0.000 0.444 44 D N 2.635 123.040 120.400 0.008 0.000 2.380 44 D HA 0.216 4.854 4.640 -0.002 0.000 0.230 44 D C 1.364 177.664 176.300 0.001 0.000 1.154 44 D CA 0.601 54.609 54.000 0.014 0.000 0.859 44 D CB 1.157 41.958 40.800 0.001 0.000 1.045 44 D HN 0.471 nan 8.370 nan 0.000 0.495 45 S N 1.356 117.066 115.700 0.016 0.000 2.562 45 S HA -0.111 4.357 4.470 -0.002 0.000 0.221 45 S C 1.653 176.253 174.600 -0.001 0.000 0.975 45 S CA 0.622 58.825 58.200 0.006 0.000 0.918 45 S CB -0.047 63.162 63.200 0.016 0.000 0.772 45 S HN 0.322 nan 8.310 nan 0.000 0.531 46 S N 1.216 116.918 115.700 0.002 0.000 2.528 46 S HA 0.024 4.493 4.470 -0.002 0.000 0.219 46 S C 1.513 176.109 174.600 -0.007 0.000 0.985 46 S CA 0.655 58.855 58.200 -0.001 0.000 0.914 46 S CB -0.516 62.687 63.200 0.004 0.000 0.776 46 S HN 0.723 nan 8.310 nan 0.000 0.526 47 T N -2.318 112.228 114.554 -0.013 0.000 3.058 47 T HA 0.289 4.637 4.350 -0.002 0.000 0.278 47 T C 0.049 174.728 174.700 -0.035 0.000 0.974 47 T CA -0.291 61.798 62.100 -0.019 0.000 0.893 47 T CB -0.461 68.397 68.868 -0.016 0.000 1.138 47 T HN 0.208 nan 8.240 nan 0.000 0.529 48 N N 2.484 121.158 118.700 -0.042 0.000 2.688 48 N HA -0.133 4.605 4.740 -0.002 0.000 0.258 48 N C -0.956 174.484 175.510 -0.117 0.000 1.016 48 N CA 0.879 53.887 53.050 -0.071 0.000 0.747 48 N CB -1.177 37.272 38.487 -0.062 0.000 0.895 48 N HN 0.764 nan 8.380 nan 0.000 0.543 49 E N -0.654 119.476 120.200 -0.117 0.000 2.222 49 E HA 0.638 4.987 4.350 -0.002 0.000 0.267 49 E C -0.492 175.992 176.600 -0.194 0.000 0.884 49 E CA -0.897 55.405 56.400 -0.163 0.000 0.764 49 E CB 2.238 31.890 29.700 -0.080 0.000 1.169 49 E HN -0.039 nan 8.360 nan 0.000 0.413 50 V N 2.301 122.010 119.914 -0.342 0.000 2.680 50 V HA 0.290 4.409 4.120 -0.002 0.000 0.309 50 V C -0.997 175.066 176.094 -0.052 0.000 1.052 50 V CA -0.918 61.224 62.300 -0.263 0.000 0.908 50 V CB 2.120 33.702 31.823 -0.403 0.000 1.001 50 V HN 0.636 nan 8.190 nan 0.000 0.431 51 D N 4.149 124.559 120.400 0.016 0.000 2.381 51 D HA 0.607 5.246 4.640 -0.002 0.000 0.235 51 D C -0.567 175.802 176.300 0.115 0.000 1.068 51 D CA -0.043 54.019 54.000 0.102 0.000 0.832 51 D CB 1.531 42.370 40.800 0.065 0.000 1.101 51 D HN 0.296 nan 8.370 nan 0.000 0.515 52 L N 1.194 122.534 121.223 0.195 0.000 2.334 52 L HA 0.651 4.989 4.340 -0.002 0.000 0.273 52 L C -0.310 176.667 176.870 0.177 0.000 1.013 52 L CA -1.275 53.678 54.840 0.190 0.000 0.816 52 L CB 1.867 44.065 42.059 0.233 0.000 1.278 52 L HN -0.036 nan 8.230 nan 0.000 0.431 53 V N 2.565 122.553 119.914 0.123 0.000 2.448 53 V HA 0.515 4.634 4.120 -0.002 0.000 0.295 53 V C -0.930 175.202 176.094 0.063 0.000 1.025 53 V CA -0.458 61.853 62.300 0.019 0.000 0.859 53 V CB 1.329 33.136 31.823 -0.028 0.000 0.988 53 V HN 0.692 nan 8.190 nan 0.000 0.431 54 Y N 3.549 123.846 120.300 -0.005 0.000 2.670 54 Y HA 0.801 5.351 4.550 0.000 0.000 0.334 54 Y C -1.963 173.986 175.900 0.081 0.000 1.185 54 Y CA -1.808 56.266 58.100 -0.044 0.000 1.053 54 Y CB 1.311 39.801 38.460 0.049 0.000 1.298 54 Y HN 0.413 nan 8.280 nan 0.000 0.459 55 Y N 0.736 121.143 120.300 0.178 0.000 2.341 55 Y HA 0.444 4.993 4.550 -0.002 0.000 0.337 55 Y C -0.133 175.818 175.900 0.086 0.000 1.014 55 Y CA -1.957 56.156 58.100 0.020 0.000 1.111 55 Y CB 1.744 40.185 38.460 -0.031 0.000 1.194 55 Y HN 0.723 nan 8.280 nan 0.000 0.462 56 E N 3.583 123.838 120.200 0.092 0.000 2.035 56 E HA 0.225 4.573 4.350 -0.002 0.000 0.271 56 E C -1.089 175.330 176.600 -0.302 0.000 0.953 56 E CA -0.547 55.720 56.400 -0.222 0.000 0.777 56 E CB 0.495 30.134 29.700 -0.102 0.000 1.104 56 E HN 0.675 nan 8.360 nan 0.000 0.408 57 Q N 3.263 122.865 119.800 -0.331 0.000 2.288 57 Q HA 0.203 4.542 4.340 -0.002 0.000 0.258 57 Q C -0.599 175.300 176.000 -0.169 0.000 0.957 57 Q CA 0.046 55.727 55.803 -0.202 0.000 0.919 57 Q CB 1.354 30.010 28.738 -0.137 0.000 1.185 57 Q HN 0.426 nan 8.270 nan 0.000 0.408 58 Q N 2.063 121.840 119.800 -0.038 0.000 2.356 58 Q HA 0.563 4.902 4.340 -0.002 0.000 0.270 58 Q C -0.877 175.253 176.000 0.217 0.000 1.058 58 Q CA -0.648 55.239 55.803 0.141 0.000 0.802 58 Q CB 2.665 31.589 28.738 0.311 0.000 1.303 58 Q HN 0.353 nan 8.270 nan 0.000 0.444 59 R N 1.859 122.512 120.500 0.256 0.000 2.621 59 R HA 0.593 4.931 4.340 -0.002 0.000 0.284 59 R C -1.722 174.804 176.300 0.376 0.000 0.998 59 R CA -0.543 55.646 56.100 0.149 0.000 0.895 59 R CB 1.744 32.060 30.300 0.027 0.000 1.195 59 R HN 0.779 nan 8.270 nan 0.000 0.450 60 W N 1.367 122.680 121.300 0.022 0.000 3.025 60 W HA 0.572 5.230 4.660 -0.003 0.000 0.343 60 W C -1.740 174.752 176.519 -0.046 0.000 1.246 60 W CA -1.019 56.329 57.345 0.006 0.000 1.178 60 W CB 1.078 30.576 29.460 0.063 0.000 1.463 60 W HN 0.243 nan 8.180 nan 0.000 0.578 61 K N 1.933 122.381 120.400 0.079 0.000 2.443 61 K HA 0.658 4.977 4.320 -0.002 0.000 0.252 61 K C -1.847 174.721 176.600 -0.054 0.000 0.933 61 K CA -0.663 55.582 56.287 -0.070 0.000 0.792 61 K CB 1.507 33.965 32.500 -0.071 0.000 1.185 61 K HN 0.731 nan 8.250 nan 0.000 0.425 62 L N 4.045 125.205 121.223 -0.105 0.000 2.381 62 L HA 0.321 4.660 4.340 -0.002 0.000 0.274 62 L C 0.662 177.484 176.870 -0.080 0.000 0.988 62 L CA -0.986 53.768 54.840 -0.143 0.000 0.824 62 L CB 1.745 43.672 42.059 -0.219 0.000 1.263 62 L HN 0.667 nan 8.230 nan 0.000 0.410 63 N N 0.729 119.394 118.700 -0.058 0.000 2.137 63 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 63 N C 1.849 177.380 175.510 0.034 0.000 1.017 63 N CA 1.768 54.811 53.050 -0.011 0.000 0.859 63 N CB -0.050 38.437 38.487 0.000 0.000 1.002 63 N HN 0.740 nan 8.380 nan 0.000 0.428 64 S N -0.274 115.450 115.700 0.041 0.000 2.474 64 S HA 0.006 4.475 4.470 -0.002 0.000 0.235 64 S C 1.537 176.221 174.600 0.141 0.000 0.997 64 S CA 0.510 58.766 58.200 0.094 0.000 0.949 64 S CB -0.286 62.978 63.200 0.108 0.000 0.766 64 S HN 0.271 nan 8.310 nan 0.000 0.517 65 L N 0.475 121.775 121.223 0.129 0.000 2.653 65 L HA 0.394 4.733 4.340 -0.002 0.000 0.231 65 L C 0.510 177.557 176.870 0.294 0.000 1.153 65 L CA -0.178 54.798 54.840 0.226 0.000 0.933 65 L CB -0.169 41.986 42.059 0.161 0.000 1.175 65 L HN 0.294 nan 8.230 nan 0.000 0.473 66 M N 0.041 119.759 119.600 0.197 0.000 2.255 66 M HA 0.270 4.749 4.480 -0.002 0.000 0.336 66 M C -0.712 175.808 176.300 0.366 0.000 1.135 66 M CA -0.047 55.336 55.300 0.137 0.000 1.145 66 M CB 1.075 33.696 32.600 0.035 0.000 1.473 66 M HN 0.121 nan 8.290 nan 0.000 0.462 67 W N 0.507 121.879 121.300 0.120 0.000 3.066 67 W HA 0.496 5.154 4.660 -0.002 0.000 0.330 67 W C -1.914 174.731 176.519 0.211 0.000 1.253 67 W CA -1.002 56.443 57.345 0.166 0.000 1.187 67 W CB 0.440 29.954 29.460 0.089 0.000 1.434 67 W HN 0.402 nan 8.180 nan 0.000 0.572 68 D N 2.210 122.879 120.400 0.449 0.000 2.339 68 D HA 0.352 4.990 4.640 -0.002 0.000 0.241 68 D C -1.475 175.110 176.300 0.476 0.000 1.183 68 D CA -2.436 51.733 54.000 0.282 0.000 0.859 68 D CB 1.925 42.844 40.800 0.199 0.000 1.067 68 D HN 0.053 nan 8.370 nan 0.000 0.484 69 P HA -0.111 nan 4.420 nan 0.000 0.218 69 P C 0.652 178.104 177.300 0.254 0.000 1.148 69 P CA 0.953 64.252 63.100 0.332 0.000 0.822 69 P CB 0.249 31.929 31.700 -0.034 0.000 0.784 70 N N -0.212 118.563 118.700 0.126 0.000 2.137 70 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 70 N C 1.359 176.885 175.510 0.026 0.000 1.017 70 N CA 1.114 54.200 53.050 0.060 0.000 0.859 70 N CB -0.667 37.836 38.487 0.026 0.000 1.002 70 N HN 0.321 nan 8.380 nan 0.000 0.428 71 E N -1.197 119.010 120.200 0.012 0.000 2.476 71 E HA 0.017 4.365 4.350 -0.002 0.000 0.191 71 E C -0.437 175.826 176.600 -0.562 0.000 1.064 71 E CA 0.156 56.402 56.400 -0.257 0.000 0.866 71 E CB 0.241 29.744 29.700 -0.328 0.000 0.952 71 E HN 0.497 nan 8.360 nan 0.000 0.492 72 Y N -0.945 119.395 120.300 0.067 0.000 2.720 72 Y HA 0.267 4.816 4.550 -0.002 0.000 0.264 72 Y C 0.851 176.767 175.900 0.026 0.000 0.989 72 Y CA -0.309 57.798 58.100 0.013 0.000 1.100 72 Y CB 1.171 39.603 38.460 -0.046 0.000 1.196 72 Y HN 0.028 nan 8.280 nan 0.000 0.631 73 G N 1.218 110.080 108.800 0.103 0.000 2.225 73 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.267 73 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.267 73 G C 0.369 175.328 174.900 0.098 0.000 1.024 73 G CA 0.644 45.791 45.100 0.078 0.000 0.784 73 G HN 0.784 nan 8.290 nan 0.000 0.507 74 N N -1.928 116.847 118.700 0.126 0.000 2.747 74 N HA -0.174 4.564 4.740 -0.002 0.000 0.249 74 N C 0.300 175.897 175.510 0.144 0.000 1.107 74 N CA 0.616 53.732 53.050 0.109 0.000 0.707 74 N CB -0.805 37.713 38.487 0.051 0.000 1.054 74 N HN 0.672 nan 8.380 nan 0.000 0.555 75 I N 0.533 121.248 120.570 0.242 0.000 2.436 75 I HA -0.008 4.161 4.170 -0.002 0.000 0.289 75 I C 1.671 178.057 176.117 0.448 0.000 1.083 75 I CA 0.136 61.607 61.300 0.285 0.000 1.372 75 I CB 1.040 39.173 38.000 0.222 0.000 1.408 75 I HN 0.145 nan 8.210 nan 0.000 0.516 76 T N 4.354 119.081 114.554 0.288 0.000 2.851 76 T HA -0.024 4.324 4.350 -0.002 0.000 0.262 76 T C 0.314 175.261 174.700 0.412 0.000 1.043 76 T CA 0.826 63.066 62.100 0.233 0.000 1.140 76 T CB -0.061 68.881 68.868 0.122 0.000 0.872 76 T HN 0.781 nan 8.240 nan 0.000 0.446 77 D N -0.023 120.629 120.400 0.419 0.000 2.609 77 D HA 0.439 5.077 4.640 -0.002 0.000 0.239 77 D C -1.144 175.354 176.300 0.330 0.000 1.229 77 D CA -0.779 53.430 54.000 0.348 0.000 0.808 77 D CB 1.867 42.736 40.800 0.114 0.000 1.448 77 D HN 0.320 nan 8.370 nan 0.000 0.433 78 F N -1.328 118.721 119.950 0.164 0.000 2.675 78 F HA 0.818 5.343 4.527 -0.004 0.000 0.324 78 F C -1.170 174.650 175.800 0.032 0.000 1.106 78 F CA -1.229 56.792 58.000 0.036 0.000 0.970 78 F CB 1.258 40.209 39.000 -0.082 0.000 1.385 78 F HN 0.081 nan 8.300 nan 0.000 0.489 79 R N 0.578 121.236 120.500 0.263 0.000 2.514 79 R HA 0.680 5.019 4.340 -0.002 0.000 0.301 79 R C -0.824 175.649 176.300 0.287 0.000 0.962 79 R CA -0.617 55.574 56.100 0.152 0.000 0.882 79 R CB 1.752 32.108 30.300 0.094 0.000 1.143 79 R HN 0.922 nan 8.270 nan 0.000 0.452 80 T N 0.121 114.805 114.554 0.217 0.000 2.906 80 T HA 0.383 4.732 4.350 -0.002 0.000 0.295 80 T C -0.650 174.139 174.700 0.148 0.000 1.061 80 T CA -0.573 61.687 62.100 0.268 0.000 1.000 80 T CB 1.227 70.387 68.868 0.487 0.000 1.103 80 T HN 0.487 nan 8.240 nan 0.000 0.486 81 S N 2.000 117.782 115.700 0.136 0.000 2.549 81 S HA 0.393 4.862 4.470 -0.002 0.000 0.286 81 S C 1.518 176.133 174.600 0.025 0.000 1.314 81 S CA 0.084 58.328 58.200 0.074 0.000 1.062 81 S CB 0.307 63.551 63.200 0.073 0.000 0.865 81 S HN 0.923 nan 8.310 nan 0.000 0.498 82 A N 4.089 126.871 122.820 -0.063 0.000 2.168 82 A HA 0.317 4.636 4.320 -0.002 0.000 0.215 82 A C 2.051 179.537 177.584 -0.165 0.000 1.152 82 A CA 1.102 52.996 52.037 -0.238 0.000 0.716 82 A CB -0.780 17.875 19.000 -0.574 0.000 0.794 82 A HN 1.185 nan 8.150 nan 0.000 0.465 83 A N -0.661 122.120 122.820 -0.064 0.000 2.132 83 A HA 0.077 4.396 4.320 -0.002 0.000 0.213 83 A C 1.230 178.807 177.584 -0.011 0.000 1.154 83 A CA 0.998 53.013 52.037 -0.038 0.000 0.753 83 A CB -0.076 18.918 19.000 -0.010 0.000 0.826 83 A HN 0.320 nan 8.150 nan 0.000 0.469 84 D N -0.018 120.391 120.400 0.015 0.000 2.340 84 D HA 0.176 4.815 4.640 -0.002 0.000 0.220 84 D C 0.592 176.857 176.300 -0.058 0.000 1.039 84 D CA 0.421 54.436 54.000 0.026 0.000 0.866 84 D CB 0.151 41.043 40.800 0.154 0.000 0.913 84 D HN 0.709 nan 8.370 nan 0.000 0.523 85 I N -4.562 116.001 120.570 -0.011 0.000 3.042 85 I HA 0.490 4.659 4.170 -0.002 0.000 0.310 85 I C -0.662 175.538 176.117 0.138 0.000 1.117 85 I CA -1.549 59.782 61.300 0.051 0.000 1.003 85 I CB 1.728 39.804 38.000 0.126 0.000 1.228 85 I HN -0.244 nan 8.210 nan 0.000 0.443 86 W N 3.951 125.300 121.300 0.080 0.000 2.210 86 W HA 0.490 5.150 4.660 -0.001 0.000 0.330 86 W C -0.332 176.226 176.519 0.065 0.000 1.334 86 W CA 0.690 58.087 57.345 0.087 0.000 1.227 86 W CB 0.853 30.422 29.460 0.183 0.000 1.178 86 W HN 0.769 nan 8.180 nan 0.000 0.560 87 T N 4.773 118.785 114.554 -0.904 0.000 2.906 87 T HA 0.547 4.895 4.350 -0.002 0.000 0.295 87 T C -2.608 171.005 174.700 -1.811 0.000 1.061 87 T CA -2.218 59.240 62.100 -1.070 0.000 1.000 87 T CB 1.623 70.199 68.868 -0.486 0.000 1.103 87 T HN 0.310 nan 8.240 nan 0.000 0.486 88 P HA 0.191 nan 4.420 nan 0.000 0.271 88 P C -0.295 176.783 177.300 -0.370 0.000 1.218 88 P CA -0.104 62.481 63.100 -0.859 0.000 0.780 88 P CB 0.495 31.931 31.700 -0.439 0.000 0.901 89 D N 2.615 122.949 120.400 -0.110 0.000 3.134 89 D HA 0.063 4.702 4.640 -0.002 0.000 0.248 89 D C 0.168 176.553 176.300 0.142 0.000 1.273 89 D CA -0.285 53.734 54.000 0.032 0.000 0.904 89 D CB -0.470 40.408 40.800 0.131 0.000 1.089 89 D HN 0.096 nan 8.370 nan 0.000 0.478 90 I N 1.338 121.976 120.570 0.113 0.000 2.556 90 I HA 0.149 4.317 4.170 -0.002 0.000 0.284 90 I C 0.515 176.758 176.117 0.211 0.000 1.114 90 I CA 0.142 61.550 61.300 0.181 0.000 1.418 90 I CB 0.439 38.529 38.000 0.148 0.000 1.394 90 I HN 0.018 nan 8.210 nan 0.000 0.552 91 T N 3.837 118.540 114.554 0.249 0.000 2.903 91 T HA 0.640 4.989 4.350 -0.002 0.000 0.299 91 T C -0.035 174.723 174.700 0.097 0.000 1.093 91 T CA -0.738 61.480 62.100 0.198 0.000 1.002 91 T CB 2.034 70.989 68.868 0.144 0.000 1.127 91 T HN 0.691 nan 8.240 nan 0.000 0.488 92 A N 1.010 123.811 122.820 -0.031 0.000 2.477 92 A HA 0.425 4.744 4.320 -0.002 0.000 0.246 92 A C 0.166 177.717 177.584 -0.055 0.000 1.078 92 A CA -0.134 51.623 52.037 -0.466 0.000 0.770 92 A CB -0.192 18.556 19.000 -0.421 0.000 1.011 92 A HN 0.884 nan 8.150 nan 0.000 0.494 93 Y N 1.245 121.452 120.300 -0.154 0.000 2.523 93 Y HA 0.053 4.601 4.550 -0.002 0.000 0.279 93 Y C 1.693 177.619 175.900 0.044 0.000 1.139 93 Y CA 0.724 58.858 58.100 0.058 0.000 1.296 93 Y CB 0.013 38.518 38.460 0.075 0.000 1.045 93 Y HN 0.716 nan 8.280 nan 0.000 0.538 94 S N -1.417 114.358 115.700 0.125 0.000 2.794 94 S HA 0.240 4.709 4.470 -0.002 0.000 0.244 94 S C 0.118 174.790 174.600 0.121 0.000 1.045 94 S CA -0.537 57.735 58.200 0.121 0.000 1.114 94 S CB -0.441 62.839 63.200 0.132 0.000 1.085 94 S HN 0.137 nan 8.310 nan 0.000 0.488 95 S N 1.279 117.028 115.700 0.081 0.000 2.593 95 S HA 0.433 4.902 4.470 -0.002 0.000 0.269 95 S C 1.030 175.673 174.600 0.073 0.000 1.334 95 S CA 0.349 58.607 58.200 0.096 0.000 1.015 95 S CB 1.011 64.243 63.200 0.054 0.000 0.912 95 S HN 0.674 nan 8.310 nan 0.000 0.541 96 T N -0.967 113.629 114.554 0.071 0.000 2.975 96 T HA 0.377 4.725 4.350 -0.002 0.000 0.257 96 T C 0.443 175.160 174.700 0.028 0.000 1.003 96 T CA -0.467 61.656 62.100 0.039 0.000 0.932 96 T CB -0.092 68.791 68.868 0.026 0.000 1.087 96 T HN 0.674 nan 8.240 nan 0.000 0.512 97 R N 1.226 121.748 120.500 0.037 0.000 2.771 97 R HA 0.582 4.920 4.340 -0.002 0.000 0.274 97 R C -3.149 173.164 176.300 0.022 0.000 0.987 97 R CA -2.237 53.878 56.100 0.025 0.000 0.908 97 R CB 1.141 31.459 30.300 0.031 0.000 1.213 97 R HN 0.051 nan 8.270 nan 0.000 0.468 98 P HA -0.004 nan 4.420 nan 0.000 0.265 98 P C -0.360 176.951 177.300 0.019 0.000 1.193 98 P CA -0.229 62.871 63.100 0.001 0.000 0.765 98 P CB 0.455 32.150 31.700 -0.007 0.000 0.823 99 V N 4.383 124.314 119.914 0.028 0.000 2.644 99 V HA -0.103 4.015 4.120 -0.002 0.000 0.305 99 V C 0.809 176.912 176.094 0.016 0.000 1.053 99 V CA 0.710 63.036 62.300 0.042 0.000 1.186 99 V CB -0.248 31.614 31.823 0.066 0.000 0.895 99 V HN 0.513 nan 8.190 nan 0.000 0.490 100 Q N 3.401 123.203 119.800 0.004 0.000 2.290 100 Q HA 0.458 4.797 4.340 -0.002 0.000 0.259 100 Q C -0.882 175.099 176.000 -0.033 0.000 0.941 100 Q CA -0.622 55.175 55.803 -0.010 0.000 0.912 100 Q CB 2.070 30.804 28.738 -0.007 0.000 1.244 100 Q HN 0.618 nan 8.270 nan 0.000 0.441 101 V N 4.726 124.625 119.914 -0.025 0.000 2.465 101 V HA 0.124 4.242 4.120 -0.002 0.000 0.279 101 V C 0.845 176.917 176.094 -0.036 0.000 1.045 101 V CA -0.037 62.242 62.300 -0.036 0.000 0.938 101 V CB 0.955 32.774 31.823 -0.007 0.000 0.986 101 V HN 0.794 nan 8.190 nan 0.000 0.467 102 L N 3.261 124.452 121.223 -0.054 0.000 2.638 102 L HA 0.233 4.572 4.340 -0.002 0.000 0.232 102 L C 0.852 177.693 176.870 -0.048 0.000 1.099 102 L CA 0.236 55.049 54.840 -0.045 0.000 0.883 102 L CB 0.412 42.447 42.059 -0.041 0.000 1.136 102 L HN 0.788 nan 8.230 nan 0.000 0.492 103 S N -1.194 114.471 115.700 -0.059 0.000 2.599 103 S HA 0.699 5.167 4.470 -0.002 0.000 0.294 103 S C -2.788 171.799 174.600 -0.022 0.000 1.094 103 S CA -1.491 56.669 58.200 -0.066 0.000 0.931 103 S CB 1.429 64.551 63.200 -0.132 0.000 1.093 103 S HN -0.213 nan 8.310 nan 0.000 0.488 104 P HA 0.216 nan 4.420 nan 0.000 0.267 104 P C -0.753 176.596 177.300 0.081 0.000 1.205 104 P CA -0.203 62.913 63.100 0.027 0.000 0.765 104 P CB 0.224 31.935 31.700 0.018 0.000 0.828 105 Q N 2.987 122.854 119.800 0.112 0.000 2.815 105 Q HA 0.247 4.586 4.340 -0.002 0.000 0.235 105 Q C -0.163 175.935 176.000 0.164 0.000 1.354 105 Q CA 0.407 56.337 55.803 0.212 0.000 0.953 105 Q CB -0.440 28.399 28.738 0.168 0.000 1.613 105 Q HN 0.506 nan 8.270 nan 0.000 0.572 106 I N 0.404 121.098 120.570 0.207 0.000 2.498 106 I HA 0.562 4.731 4.170 -0.002 0.000 0.290 106 I C -0.301 175.918 176.117 0.171 0.000 1.032 106 I CA -0.999 60.375 61.300 0.123 0.000 1.073 106 I CB 2.047 40.097 38.000 0.084 0.000 1.251 106 I HN 0.205 nan 8.210 nan 0.000 0.426 107 A N 5.543 128.401 122.820 0.064 0.000 2.311 107 A HA 0.858 5.177 4.320 -0.002 0.000 0.334 107 A C -0.736 176.828 177.584 -0.033 0.000 1.139 107 A CA -0.578 51.484 52.037 0.042 0.000 0.830 107 A CB 1.495 20.442 19.000 -0.089 0.000 1.234 107 A HN 0.434 nan 8.150 nan 0.000 0.483 108 V N 1.633 121.493 119.914 -0.090 0.000 2.370 108 V HA 0.434 4.553 4.120 -0.002 0.000 0.283 108 V C -0.496 175.435 176.094 -0.273 0.000 1.023 108 V CA -0.378 61.830 62.300 -0.153 0.000 0.857 108 V CB 1.221 32.979 31.823 -0.107 0.000 0.985 108 V HN 0.596 nan 8.190 nan 0.000 0.443 109 V N 4.142 123.801 119.914 -0.425 0.000 2.448 109 V HA 0.507 4.626 4.120 -0.002 0.000 0.295 109 V C 0.289 176.203 176.094 -0.300 0.000 1.025 109 V CA -0.326 61.686 62.300 -0.481 0.000 0.859 109 V CB 1.856 33.236 31.823 -0.739 0.000 0.988 109 V HN 0.905 nan 8.190 nan 0.000 0.431 110 T N 2.249 116.674 114.554 -0.215 0.000 2.943 110 T HA 0.295 4.644 4.350 -0.002 0.000 0.284 110 T C 1.213 175.600 174.700 -0.522 0.000 1.015 110 T CA -0.023 61.948 62.100 -0.214 0.000 1.042 110 T CB 1.154 69.871 68.868 -0.252 0.000 1.055 110 T HN 0.996 nan 8.240 nan 0.000 0.500 111 H N 0.711 119.215 119.070 -0.942 0.000 2.457 111 H HA -0.095 4.460 4.556 -0.003 0.000 0.297 111 H C 1.386 176.211 175.328 -0.838 0.000 1.092 111 H CA 1.881 56.902 56.048 -1.712 0.000 1.309 111 H CB -0.153 28.736 29.762 -1.455 0.000 1.382 111 H HN 0.555 nan 8.280 nan 0.000 0.535 112 D N -0.315 119.475 120.400 -1.016 0.000 2.363 112 D HA 0.056 4.695 4.640 -0.002 0.000 0.226 112 D C 1.681 177.773 176.300 -0.346 0.000 1.020 112 D CA 0.631 54.276 54.000 -0.592 0.000 0.892 112 D CB -0.409 40.058 40.800 -0.555 0.000 0.900 112 D HN 0.701 nan 8.370 nan 0.000 0.531 113 G N -0.368 108.239 108.800 -0.322 0.000 2.175 113 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 113 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 113 G C 0.260 175.026 174.900 -0.224 0.000 0.982 113 G CA 0.149 45.142 45.100 -0.178 0.000 0.641 113 G HN 0.416 nan 8.290 nan 0.000 0.527 114 S N -0.451 115.080 115.700 -0.282 0.000 2.562 114 S HA 0.541 5.009 4.470 -0.002 0.000 0.281 114 S C 0.320 174.679 174.600 -0.401 0.000 1.333 114 S CA 0.053 58.065 58.200 -0.314 0.000 1.052 114 S CB 2.230 65.267 63.200 -0.271 0.000 0.884 114 S HN 0.881 nan 8.310 nan 0.000 0.506 115 V N 3.824 123.373 119.914 -0.607 0.000 2.588 115 V HA 0.453 4.571 4.120 -0.002 0.000 0.304 115 V C -0.529 175.143 176.094 -0.704 0.000 1.042 115 V CA -0.608 61.229 62.300 -0.771 0.000 0.877 115 V CB 1.507 32.543 31.823 -1.313 0.000 0.996 115 V HN 0.845 nan 8.190 nan 0.000 0.425 116 M N 5.762 125.118 119.600 -0.407 0.000 2.311 116 M HA 0.632 5.111 4.480 -0.002 0.000 0.325 116 M C -1.280 174.996 176.300 -0.039 0.000 1.061 116 M CA -0.276 54.898 55.300 -0.209 0.000 0.957 116 M CB 2.179 34.699 32.600 -0.133 0.000 1.646 116 M HN 0.592 nan 8.290 nan 0.000 0.434 117 F N 5.078 124.954 119.950 -0.123 0.000 2.579 117 F HA 0.639 5.164 4.527 -0.004 0.000 0.325 117 F C -1.651 174.143 175.800 -0.010 0.000 1.162 117 F CA -1.313 56.674 58.000 -0.021 0.000 0.946 117 F CB 1.099 40.175 39.000 0.127 0.000 1.211 117 F HN 0.535 nan 8.300 nan 0.000 0.447 118 I N 8.466 128.843 120.570 -0.322 0.000 2.750 118 I HA 0.251 4.419 4.170 -0.002 0.000 0.279 118 I C -2.476 173.362 176.117 -0.463 0.000 1.206 118 I CA -1.594 59.486 61.300 -0.367 0.000 1.101 118 I CB 1.028 38.904 38.000 -0.205 0.000 1.431 118 I HN 0.312 nan 8.210 nan 0.000 0.551 119 P HA 0.225 nan 4.420 nan 0.000 0.276 119 P C -0.192 176.951 177.300 -0.261 0.000 1.235 119 P CA -0.116 62.713 63.100 -0.451 0.000 0.772 119 P CB 1.508 32.907 31.700 -0.502 0.000 0.871 120 A N 4.302 126.997 122.820 -0.208 0.000 2.409 120 A HA 0.314 4.632 4.320 -0.002 0.000 0.262 120 A C 0.140 177.626 177.584 -0.164 0.000 1.113 120 A CA -0.070 51.926 52.037 -0.068 0.000 0.790 120 A CB 0.051 19.044 19.000 -0.012 0.000 1.046 120 A HN 0.595 nan 8.150 nan 0.000 0.496 121 Q N 0.613 120.218 119.800 -0.325 0.000 2.389 121 Q HA 0.468 4.807 4.340 -0.002 0.000 0.277 121 Q C -0.795 174.977 176.000 -0.381 0.000 1.082 121 Q CA -0.761 54.814 55.803 -0.380 0.000 0.810 121 Q CB 2.898 31.341 28.738 -0.491 0.000 1.374 121 Q HN 0.784 nan 8.270 nan 0.000 0.422 122 R N 2.076 122.474 120.500 -0.169 0.000 2.310 122 R HA 0.480 4.819 4.340 -0.002 0.000 0.324 122 R C -1.643 174.675 176.300 0.029 0.000 0.955 122 R CA -0.568 55.495 56.100 -0.061 0.000 0.830 122 R CB 0.710 30.998 30.300 -0.019 0.000 1.154 122 R HN 0.513 nan 8.270 nan 0.000 0.458 123 L N 3.053 124.360 121.223 0.140 0.000 2.313 123 L HA 0.455 4.794 4.340 -0.002 0.000 0.283 123 L C -1.098 175.918 176.870 0.244 0.000 1.013 123 L CA 0.036 55.013 54.840 0.229 0.000 0.816 123 L CB 2.239 44.535 42.059 0.396 0.000 1.236 123 L HN 0.518 nan 8.230 nan 0.000 0.419 124 S N 5.586 121.404 115.700 0.196 0.000 2.442 124 S HA 0.754 5.222 4.470 -0.002 0.000 0.297 124 S C -0.770 173.981 174.600 0.252 0.000 1.131 124 S CA -0.342 57.970 58.200 0.187 0.000 1.092 124 S CB 0.493 63.746 63.200 0.088 0.000 0.998 124 S HN 0.530 nan 8.310 nan 0.000 0.478 125 F N 0.046 119.996 119.950 0.001 0.000 2.662 125 F HA 0.664 5.190 4.527 -0.003 0.000 0.312 125 F C -0.995 174.797 175.800 -0.014 0.000 1.113 125 F CA -1.595 56.395 58.000 -0.016 0.000 0.951 125 F CB 1.023 39.998 39.000 -0.041 0.000 1.344 125 F HN 0.282 nan 8.300 nan 0.000 0.462 126 M N 3.308 122.853 119.600 -0.093 0.000 2.251 126 M HA 0.355 4.834 4.480 -0.002 0.000 0.346 126 M C -0.824 175.272 176.300 -0.340 0.000 1.499 126 M CA 0.057 55.255 55.300 -0.169 0.000 1.128 126 M CB 0.462 33.054 32.600 -0.013 0.000 1.809 126 M HN 0.715 nan 8.290 nan 0.000 0.464 127 c N 4.005 122.388 118.600 -0.362 0.000 2.947 127 c HA 0.280 4.849 4.570 -0.002 0.000 0.401 127 c C -1.317 172.676 174.090 -0.162 0.000 1.019 127 c CA -1.002 55.137 56.329 -0.318 0.000 1.230 127 c CB 1.185 43.315 42.510 -0.634 0.000 1.644 127 c HN 0.882 nan 8.230 nan 0.000 0.523 128 D N 6.930 127.282 120.400 -0.080 0.000 2.365 128 D HA 0.380 5.019 4.640 -0.002 0.000 0.237 128 D C -1.294 174.981 176.300 -0.042 0.000 1.190 128 D CA -1.775 52.194 54.000 -0.053 0.000 0.867 128 D CB 1.461 42.238 40.800 -0.039 0.000 1.050 128 D HN 0.546 nan 8.370 nan 0.000 0.491 129 P HA 0.062 nan 4.420 nan 0.000 0.256 129 P C -0.223 177.025 177.300 -0.086 0.000 1.384 129 P CA -0.270 62.801 63.100 -0.048 0.000 0.879 129 P CB -0.189 31.521 31.700 0.016 0.000 1.403 130 T N 0.674 115.188 114.554 -0.066 0.000 2.908 130 T HA 0.311 4.659 4.350 -0.002 0.000 0.301 130 T C 1.516 176.162 174.700 -0.089 0.000 1.019 130 T CA 1.485 63.549 62.100 -0.059 0.000 1.152 130 T CB 0.027 68.870 68.868 -0.043 0.000 0.966 130 T HN 0.379 nan 8.240 nan 0.000 0.540 131 G N 2.002 110.756 108.800 -0.077 0.000 2.194 131 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.236 131 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.236 131 G C 1.081 175.913 174.900 -0.113 0.000 0.987 131 G CA 0.147 45.195 45.100 -0.088 0.000 0.635 131 G HN 0.675 nan 8.290 nan 0.000 0.520 132 V N 2.140 121.972 119.914 -0.136 0.000 2.720 132 V HA -0.021 4.098 4.120 -0.002 0.000 0.256 132 V C 2.004 178.083 176.094 -0.025 0.000 1.082 132 V CA 2.823 65.035 62.300 -0.146 0.000 1.101 132 V CB -0.167 31.588 31.823 -0.113 0.000 0.693 132 V HN 0.685 nan 8.190 nan 0.000 0.479 133 D N -0.415 119.978 120.400 -0.011 0.000 2.460 133 D HA 0.111 4.750 4.640 -0.002 0.000 0.229 133 D C 0.534 176.825 176.300 -0.015 0.000 1.170 133 D CA 0.583 54.583 54.000 0.000 0.000 0.827 133 D CB -0.046 40.760 40.800 0.008 0.000 0.973 133 D HN 0.568 nan 8.370 nan 0.000 0.496 134 S N -1.731 113.952 115.700 -0.029 0.000 2.709 134 S HA 0.381 4.850 4.470 -0.002 0.000 0.302 134 S C 0.848 175.429 174.600 -0.030 0.000 1.127 134 S CA -0.761 57.422 58.200 -0.029 0.000 0.905 134 S CB 2.498 65.677 63.200 -0.035 0.000 1.151 134 S HN -0.092 nan 8.310 nan 0.000 0.510 135 E N 0.459 120.644 120.200 -0.025 0.000 2.077 135 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 135 E C 1.596 178.180 176.600 -0.027 0.000 0.989 135 E CA 1.460 57.848 56.400 -0.021 0.000 0.800 135 E CB -0.110 29.581 29.700 -0.016 0.000 0.746 135 E HN 0.794 nan 8.360 nan 0.000 0.452 136 E N -0.421 119.758 120.200 -0.035 0.000 2.204 136 E HA 0.011 4.360 4.350 -0.002 0.000 0.194 136 E C 0.908 177.469 176.600 -0.066 0.000 0.989 136 E CA 0.281 56.657 56.400 -0.041 0.000 0.824 136 E CB 0.055 29.732 29.700 -0.039 0.000 0.756 136 E HN 0.333 nan 8.360 nan 0.000 0.477 137 G N 0.765 109.511 108.800 -0.089 0.000 2.752 137 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.234 137 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.234 137 G C -0.347 174.415 174.900 -0.229 0.000 1.367 137 G CA -0.485 44.517 45.100 -0.163 0.000 0.879 137 G HN 0.466 nan 8.290 nan 0.000 0.563 138 A N -0.982 121.572 122.820 -0.444 0.000 2.320 138 A HA 0.930 5.249 4.320 -0.002 0.000 0.334 138 A C 0.279 177.671 177.584 -0.320 0.000 1.147 138 A CA 0.611 52.389 52.037 -0.432 0.000 0.820 138 A CB 1.522 20.162 19.000 -0.601 0.000 1.218 138 A HN 1.634 nan 8.150 nan 0.000 0.482 139 T N 0.531 115.025 114.554 -0.100 0.000 2.824 139 T HA 0.575 4.923 4.350 -0.002 0.000 0.282 139 T C -0.814 173.957 174.700 0.119 0.000 0.993 139 T CA -0.261 61.864 62.100 0.043 0.000 0.967 139 T CB 0.775 69.654 68.868 0.018 0.000 0.960 139 T HN 0.726 nan 8.240 nan 0.000 0.441 140 c N 2.119 120.850 118.600 0.218 0.000 2.994 140 c HA 0.969 5.538 4.570 -0.002 0.000 0.305 140 c C -0.267 173.954 174.090 0.218 0.000 1.251 140 c CA -0.690 55.778 56.329 0.233 0.000 1.478 140 c CB 1.340 44.036 42.510 0.311 0.000 1.922 140 c HN 1.110 nan 8.230 nan 0.000 0.472 141 A N 1.075 124.027 122.820 0.220 0.000 2.475 141 A HA 0.926 5.244 4.320 -0.002 0.000 0.301 141 A C -1.425 176.227 177.584 0.115 0.000 1.059 141 A CA -0.507 51.598 52.037 0.112 0.000 0.710 141 A CB 1.671 20.709 19.000 0.062 0.000 1.288 141 A HN 1.460 nan 8.150 nan 0.000 0.408 142 V N 1.699 121.548 119.914 -0.108 0.000 2.851 142 V HA 0.578 4.697 4.120 -0.002 0.000 0.307 142 V C -1.261 174.621 176.094 -0.353 0.000 1.129 142 V CA -0.740 61.399 62.300 -0.268 0.000 0.932 142 V CB 2.134 33.546 31.823 -0.685 0.000 1.024 142 V HN 0.938 nan 8.190 nan 0.000 0.426 143 K N 5.322 125.514 120.400 -0.346 0.000 2.138 143 K HA 0.660 4.979 4.320 -0.002 0.000 0.263 143 K C -1.554 174.579 176.600 -0.779 0.000 0.965 143 K CA -0.206 55.868 56.287 -0.355 0.000 0.868 143 K CB 1.784 34.207 32.500 -0.128 0.000 1.083 143 K HN 0.528 nan 8.250 nan 0.000 0.443 144 F N 0.262 120.006 119.950 -0.343 0.000 2.508 144 F HA 0.663 5.188 4.527 -0.002 0.000 0.325 144 F C 0.706 176.292 175.800 -0.357 0.000 1.090 144 F CA -0.367 57.449 58.000 -0.308 0.000 0.945 144 F CB 2.500 41.504 39.000 0.007 0.000 1.156 144 F HN 0.655 nan 8.300 nan 0.000 0.463 145 G N 0.247 108.942 108.800 -0.175 0.000 2.451 145 G HA2 0.358 4.317 3.960 -0.002 0.000 0.292 145 G HA3 0.358 4.317 3.960 -0.002 0.000 0.292 145 G C -1.565 173.497 174.900 0.271 0.000 1.427 145 G CA -0.936 44.190 45.100 0.044 0.000 0.792 145 G HN 0.618 nan 8.290 nan 0.000 0.498 146 S N -0.569 115.331 115.700 0.334 0.000 2.558 146 S HA 0.083 4.551 4.470 -0.002 0.000 0.288 146 S C 1.028 175.923 174.600 0.492 0.000 1.318 146 S CA 0.165 58.602 58.200 0.395 0.000 1.056 146 S CB 0.234 63.676 63.200 0.404 0.000 0.853 146 S HN 0.584 nan 8.310 nan 0.000 0.505 147 W N 4.161 125.590 121.300 0.215 0.000 2.494 147 W HA 0.024 4.683 4.660 -0.001 0.000 0.286 147 W C 1.286 177.815 176.519 0.018 0.000 1.218 147 W CA 1.256 58.677 57.345 0.127 0.000 1.313 147 W CB 0.108 29.616 29.460 0.080 0.000 1.105 147 W HN 0.715 nan 8.180 nan 0.000 0.561 148 V N -3.168 116.780 119.914 0.056 0.000 3.432 148 V HA 0.284 4.403 4.120 -0.002 0.000 0.298 148 V C -0.773 175.177 176.094 -0.240 0.000 1.464 148 V CA -0.215 61.975 62.300 -0.183 0.000 1.046 148 V CB -0.908 30.773 31.823 -0.236 0.000 0.887 148 V HN -0.040 nan 8.190 nan 0.000 0.441 149 Y N 2.032 122.410 120.300 0.130 0.000 2.377 149 Y HA 0.731 5.280 4.550 -0.003 0.000 0.339 149 Y C 0.999 176.982 175.900 0.139 0.000 1.011 149 Y CA -0.232 57.946 58.100 0.129 0.000 1.093 149 Y CB 1.890 40.438 38.460 0.147 0.000 1.201 149 Y HN 0.269 nan 8.280 nan 0.000 0.455 150 S N 0.698 116.535 115.700 0.229 0.000 2.641 150 S HA 0.273 4.742 4.470 -0.002 0.000 0.261 150 S C 1.498 176.040 174.600 -0.097 0.000 1.257 150 S CA -0.143 57.996 58.200 -0.101 0.000 0.983 150 S CB 0.843 63.803 63.200 -0.400 0.000 0.990 150 S HN 0.938 nan 8.310 nan 0.000 0.572 151 G N -0.454 108.138 108.800 -0.346 0.000 2.509 151 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.218 151 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.218 151 G C 0.629 175.509 174.900 -0.034 0.000 1.124 151 G CA 0.165 45.154 45.100 -0.184 0.000 0.776 151 G HN 0.604 nan 8.290 nan 0.000 0.547 152 F N 0.519 120.418 119.950 -0.085 0.000 2.780 152 F HA 0.265 4.790 4.527 -0.002 0.000 0.299 152 F C 2.206 177.993 175.800 -0.022 0.000 1.146 152 F CA -0.027 57.944 58.000 -0.048 0.000 1.428 152 F CB 0.238 39.205 39.000 -0.054 0.000 1.115 152 F HN 0.283 nan 8.300 nan 0.000 0.583 153 E N -0.829 119.470 120.200 0.165 0.000 2.357 153 E HA 0.274 4.623 4.350 -0.002 0.000 0.202 153 E C 0.218 176.795 176.600 -0.039 0.000 0.855 153 E CA 0.223 56.666 56.400 0.072 0.000 1.048 153 E CB 0.921 30.728 29.700 0.178 0.000 1.037 153 E HN 0.051 nan 8.360 nan 0.000 0.499 154 I N 1.855 122.434 120.570 0.015 0.000 2.406 154 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 154 I C -1.110 175.049 176.117 0.070 0.000 0.999 154 I CA -0.779 60.534 61.300 0.021 0.000 1.124 154 I CB 1.676 39.707 38.000 0.052 0.000 1.289 154 I HN -0.048 nan 8.210 nan 0.000 0.441 155 D N 7.569 128.007 120.400 0.065 0.000 2.392 155 D HA 0.370 5.008 4.640 -0.002 0.000 0.228 155 D C -0.705 175.644 176.300 0.081 0.000 1.074 155 D CA -0.207 53.836 54.000 0.072 0.000 0.838 155 D CB 1.037 41.877 40.800 0.066 0.000 1.067 155 D HN 0.309 nan 8.370 nan 0.000 0.511 156 L N 4.243 125.519 121.223 0.090 0.000 2.305 156 L HA 0.335 4.673 4.340 -0.002 0.000 0.281 156 L C 0.684 177.601 176.870 0.078 0.000 1.085 156 L CA -0.340 54.555 54.840 0.092 0.000 0.813 156 L CB 0.757 42.880 42.059 0.106 0.000 1.157 156 L HN 0.413 nan 8.230 nan 0.000 0.436 157 K N 1.286 121.728 120.400 0.070 0.000 2.378 157 K HA 0.805 5.124 4.320 -0.002 0.000 0.244 157 K C -0.807 175.822 176.600 0.048 0.000 1.039 157 K CA -0.820 55.502 56.287 0.057 0.000 0.863 157 K CB 2.072 34.602 32.500 0.049 0.000 1.326 157 K HN 0.468 nan 8.250 nan 0.000 0.460 158 T N -2.367 112.212 114.554 0.041 0.000 2.916 158 T HA 0.299 4.647 4.350 -0.002 0.000 0.292 158 T C -0.208 174.506 174.700 0.024 0.000 1.055 158 T CA -0.766 61.353 62.100 0.032 0.000 1.009 158 T CB 1.580 70.474 68.868 0.043 0.000 1.118 158 T HN 0.519 nan 8.240 nan 0.000 0.497 159 D N 0.348 120.757 120.400 0.015 0.000 2.213 159 D HA 0.140 4.779 4.640 -0.002 0.000 0.205 159 D C 0.742 177.051 176.300 0.015 0.000 0.961 159 D CA 1.098 55.105 54.000 0.012 0.000 0.853 159 D CB 0.592 41.394 40.800 0.004 0.000 0.967 159 D HN 0.688 nan 8.370 nan 0.000 0.496 160 T N -0.406 114.160 114.554 0.020 0.000 2.853 160 T HA 0.153 4.502 4.350 -0.002 0.000 0.311 160 T C -0.903 173.815 174.700 0.029 0.000 1.307 160 T CA -0.699 61.414 62.100 0.021 0.000 1.019 160 T CB 1.825 70.704 68.868 0.018 0.000 1.264 160 T HN -0.136 nan 8.240 nan 0.000 0.497 161 D N 1.391 121.807 120.400 0.027 0.000 2.349 161 D HA 0.060 4.699 4.640 -0.002 0.000 0.214 161 D C 0.019 176.334 176.300 0.025 0.000 1.063 161 D CA 0.034 54.051 54.000 0.029 0.000 0.847 161 D CB 0.323 41.138 40.800 0.026 0.000 0.933 161 D HN 0.300 nan 8.370 nan 0.000 0.513 162 Q N 1.134 120.947 119.800 0.022 0.000 2.322 162 Q HA 0.274 4.613 4.340 -0.002 0.000 0.256 162 Q C -0.143 175.872 176.000 0.025 0.000 0.960 162 Q CA -0.636 55.177 55.803 0.017 0.000 0.934 162 Q CB 2.235 30.980 28.738 0.013 0.000 1.200 162 Q HN 0.020 nan 8.270 nan 0.000 0.435 163 V N 2.787 122.712 119.914 0.018 0.000 2.673 163 V HA -0.087 4.032 4.120 -0.002 0.000 0.303 163 V C 0.643 176.753 176.094 0.028 0.000 1.046 163 V CA -0.098 62.221 62.300 0.031 0.000 1.126 163 V CB 0.597 32.415 31.823 -0.008 0.000 0.934 163 V HN 0.631 nan 8.190 nan 0.000 0.487 164 D N 4.432 124.860 120.400 0.047 0.000 2.363 164 D HA 0.090 4.728 4.640 -0.002 0.000 0.263 164 D C 0.459 176.786 176.300 0.045 0.000 1.258 164 D CA 0.348 54.374 54.000 0.043 0.000 0.907 164 D CB 0.695 41.525 40.800 0.050 0.000 1.107 164 D HN 0.478 nan 8.370 nan 0.000 0.495 165 L N 2.847 124.094 121.223 0.040 0.000 2.808 165 L HA 0.035 4.374 4.340 -0.002 0.000 0.246 165 L C 2.100 179.029 176.870 0.098 0.000 1.153 165 L CA -0.081 54.795 54.840 0.060 0.000 0.956 165 L CB 0.098 42.153 42.059 -0.007 0.000 1.270 165 L HN 0.335 nan 8.230 nan 0.000 0.528 166 S N -1.778 113.966 115.700 0.073 0.000 2.474 166 S HA -0.067 4.402 4.470 -0.002 0.000 0.235 166 S C 1.464 176.114 174.600 0.083 0.000 0.997 166 S CA 0.906 59.148 58.200 0.071 0.000 0.949 166 S CB -0.087 63.145 63.200 0.054 0.000 0.766 166 S HN 0.294 nan 8.310 nan 0.000 0.517 167 S N 0.140 115.892 115.700 0.085 0.000 2.602 167 S HA 0.315 4.783 4.470 -0.002 0.000 0.240 167 S C -0.355 174.295 174.600 0.082 0.000 0.992 167 S CA -0.717 57.524 58.200 0.069 0.000 0.971 167 S CB -0.264 62.953 63.200 0.028 0.000 0.855 167 S HN 0.601 nan 8.310 nan 0.000 0.481 168 Y N 3.106 123.417 120.300 0.019 0.000 2.650 168 Y HA 0.110 4.660 4.550 -0.001 0.000 0.331 168 Y C 0.179 176.138 175.900 0.098 0.000 1.165 168 Y CA -1.072 57.055 58.100 0.044 0.000 1.473 168 Y CB -0.057 38.422 38.460 0.031 0.000 1.224 168 Y HN 0.332 nan 8.280 nan 0.000 0.533 169 Y N 6.287 126.243 120.300 -0.575 0.000 2.804 169 Y HA 0.113 4.663 4.550 0.000 0.000 0.338 169 Y C 0.981 176.742 175.900 -0.232 0.000 1.252 169 Y CA -0.234 57.650 58.100 -0.361 0.000 1.576 169 Y CB 0.323 38.562 38.460 -0.368 0.000 1.223 169 Y HN 0.770 nan 8.280 nan 0.000 0.536 170 A N 3.696 126.323 122.820 -0.321 0.000 2.172 170 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 170 A C 1.657 178.970 177.584 -0.453 0.000 1.154 170 A CA 1.464 53.349 52.037 -0.253 0.000 0.701 170 A CB -0.229 18.703 19.000 -0.112 0.000 0.789 170 A HN 0.624 nan 8.150 nan 0.000 0.465 171 S N -0.502 114.545 115.700 -1.087 0.000 2.664 171 S HA 0.223 4.692 4.470 -0.002 0.000 0.245 171 S C 0.524 174.700 174.600 -0.707 0.000 1.019 171 S CA -0.045 57.651 58.200 -0.839 0.000 0.996 171 S CB -0.016 62.823 63.200 -0.601 0.000 0.878 171 S HN 0.516 nan 8.310 nan 0.000 0.493 172 S N 1.642 117.002 115.700 -0.568 0.000 2.572 172 S HA 0.102 4.571 4.470 -0.002 0.000 0.267 172 S C 1.380 175.970 174.600 -0.016 0.000 1.361 172 S CA -0.126 58.054 58.200 -0.034 0.000 1.009 172 S CB 0.418 63.665 63.200 0.079 0.000 0.888 172 S HN 0.174 nan 8.310 nan 0.000 0.553 173 K N 1.420 121.819 120.400 -0.002 0.000 2.362 173 K HA 0.014 4.332 4.320 -0.002 0.000 0.200 173 K C -0.415 175.905 176.600 -0.468 0.000 1.046 173 K CA 1.061 57.183 56.287 -0.275 0.000 0.952 173 K CB -0.302 31.945 32.500 -0.422 0.000 0.753 173 K HN 0.628 nan 8.250 nan 0.000 0.466 174 Y N 1.011 121.421 120.300 0.184 0.000 2.425 174 Y HA 0.192 4.740 4.550 -0.003 0.000 0.344 174 Y C 0.238 176.305 175.900 0.279 0.000 0.969 174 Y CA -1.444 56.807 58.100 0.251 0.000 1.052 174 Y CB 1.453 40.123 38.460 0.351 0.000 1.215 174 Y HN -0.031 nan 8.280 nan 0.000 0.451 175 E N 2.875 123.273 120.200 0.329 0.000 2.214 175 E HA 0.482 4.831 4.350 -0.002 0.000 0.274 175 E C -1.053 175.616 176.600 0.115 0.000 0.977 175 E CA -0.793 55.730 56.400 0.206 0.000 0.827 175 E CB 1.607 31.376 29.700 0.116 0.000 1.130 175 E HN 0.381 nan 8.360 nan 0.000 0.394 176 I N 4.006 124.506 120.570 -0.116 0.000 2.352 176 I HA 0.045 4.214 4.170 -0.002 0.000 0.290 176 I C 1.050 177.130 176.117 -0.062 0.000 1.036 176 I CA -0.335 60.871 61.300 -0.156 0.000 1.336 176 I CB 0.670 38.405 38.000 -0.441 0.000 1.407 176 I HN 0.767 nan 8.210 nan 0.000 0.497 177 L N 4.374 125.597 121.223 0.001 0.000 2.298 177 L HA 0.098 4.437 4.340 -0.002 0.000 0.209 177 L C 0.675 177.539 176.870 -0.011 0.000 1.084 177 L CA 0.468 55.308 54.840 -0.000 0.000 0.816 177 L CB -0.073 41.993 42.059 0.012 0.000 0.967 177 L HN 0.810 nan 8.230 nan 0.000 0.460 178 S N -0.915 114.779 115.700 -0.010 0.000 2.565 178 S HA 0.750 5.219 4.470 -0.002 0.000 0.274 178 S C -1.222 173.363 174.600 -0.025 0.000 1.144 178 S CA -0.357 57.832 58.200 -0.019 0.000 0.849 178 S CB 2.120 65.316 63.200 -0.006 0.000 1.103 178 S HN 0.076 nan 8.310 nan 0.000 0.455 179 A N 1.758 124.555 122.820 -0.038 0.000 2.442 179 A HA 0.835 5.154 4.320 -0.002 0.000 0.284 179 A C -0.177 177.384 177.584 -0.038 0.000 1.058 179 A CA -0.209 51.798 52.037 -0.050 0.000 0.738 179 A CB 1.100 20.049 19.000 -0.086 0.000 1.242 179 A HN 1.849 nan 8.150 nan 0.000 0.421 180 T N -0.020 114.513 114.554 -0.036 0.000 2.908 180 T HA 0.737 5.086 4.350 -0.002 0.000 0.290 180 T C -0.677 174.006 174.700 -0.028 0.000 1.034 180 T CA -0.651 61.438 62.100 -0.019 0.000 1.010 180 T CB 1.563 70.428 68.868 -0.005 0.000 1.068 180 T HN 0.884 nan 8.240 nan 0.000 0.481 181 Q N 0.916 120.720 119.800 0.005 0.000 2.303 181 Q HA 0.575 4.913 4.340 -0.002 0.000 0.267 181 Q C -1.447 174.582 176.000 0.048 0.000 1.011 181 Q CA -0.874 54.948 55.803 0.033 0.000 0.740 181 Q CB 1.506 30.307 28.738 0.106 0.000 1.250 181 Q HN 0.619 nan 8.270 nan 0.000 0.458 182 T N 2.075 116.657 114.554 0.046 0.000 2.809 182 T HA 0.353 4.701 4.350 -0.002 0.000 0.284 182 T C -0.555 174.182 174.700 0.063 0.000 0.992 182 T CA -0.739 61.390 62.100 0.048 0.000 0.957 182 T CB 1.436 70.325 68.868 0.035 0.000 0.942 182 T HN 0.552 nan 8.240 nan 0.000 0.439 183 R N 3.028 123.567 120.500 0.065 0.000 2.449 183 R HA 0.140 4.479 4.340 -0.002 0.000 0.296 183 R C -0.482 175.860 176.300 0.070 0.000 1.047 183 R CA 0.188 56.332 56.100 0.073 0.000 1.018 183 R CB 0.357 30.697 30.300 0.067 0.000 0.962 183 R HN 0.626 nan 8.270 nan 0.000 0.428 184 Q N 3.076 122.926 119.800 0.084 0.000 2.337 184 Q HA 0.343 4.682 4.340 -0.002 0.000 0.266 184 Q C -1.133 174.928 176.000 0.102 0.000 1.023 184 Q CA -1.025 54.830 55.803 0.085 0.000 0.829 184 Q CB 2.972 31.763 28.738 0.089 0.000 1.306 184 Q HN 0.378 nan 8.270 nan 0.000 0.449 185 V N 2.622 122.589 119.914 0.089 0.000 2.350 185 V HA 0.221 4.340 4.120 -0.002 0.000 0.276 185 V C -0.393 175.773 176.094 0.120 0.000 1.028 185 V CA -0.557 61.800 62.300 0.096 0.000 0.860 185 V CB 1.261 33.123 31.823 0.066 0.000 0.990 185 V HN 0.668 nan 8.190 nan 0.000 0.453 186 Q N 2.787 122.695 119.800 0.180 0.000 2.274 186 Q HA 0.393 4.732 4.340 -0.002 0.000 0.260 186 Q C -0.665 175.509 176.000 0.290 0.000 0.974 186 Q CA -0.329 55.603 55.803 0.216 0.000 0.876 186 Q CB 1.175 30.102 28.738 0.316 0.000 1.297 186 Q HN 0.806 nan 8.270 nan 0.000 0.446 187 H N 3.935 123.058 119.070 0.089 0.000 2.587 187 H HA 0.285 4.839 4.556 -0.002 0.000 0.325 187 H C -1.288 174.049 175.328 0.015 0.000 1.012 187 H CA -0.388 55.726 56.048 0.109 0.000 1.213 187 H CB 0.436 30.223 29.762 0.041 0.000 1.431 187 H HN 0.695 nan 8.280 nan 0.000 0.492 188 Y N 2.277 122.365 120.300 -0.353 0.000 2.352 188 Y HA 0.046 4.595 4.550 -0.002 0.000 0.326 188 Y C 1.714 177.301 175.900 -0.521 0.000 1.166 188 Y CA -0.379 57.517 58.100 -0.341 0.000 1.182 188 Y CB 1.843 40.142 38.460 -0.269 0.000 1.216 188 Y HN 0.580 nan 8.280 nan 0.000 0.474 189 S N 0.319 115.912 115.700 -0.178 0.000 2.453 189 S HA -0.166 4.303 4.470 -0.002 0.000 0.231 189 S C 1.966 176.533 174.600 -0.056 0.000 1.005 189 S CA 1.052 59.181 58.200 -0.120 0.000 0.949 189 S CB -0.459 62.721 63.200 -0.034 0.000 0.774 189 S HN 0.949 nan 8.310 nan 0.000 0.510 190 C N 0.389 119.668 119.300 -0.035 0.000 2.425 190 C HA 0.132 4.591 4.460 -0.002 0.000 0.277 190 C C 1.120 176.110 174.990 0.000 0.000 1.280 190 C CA -1.225 57.783 59.018 -0.017 0.000 1.744 190 C CB -1.669 26.052 27.740 -0.033 0.000 1.989 190 C HN 0.484 nan 8.230 nan 0.000 0.491 191 C N 0.648 119.944 119.300 -0.005 0.000 2.698 191 C HA 0.525 4.984 4.460 -0.002 0.000 0.309 191 C C -1.247 173.784 174.990 0.068 0.000 1.186 191 C CA -0.623 58.424 59.018 0.048 0.000 1.474 191 C CB 1.697 29.499 27.740 0.103 0.000 2.020 191 C HN 0.312 nan 8.230 nan 0.000 0.474 192 P HA -0.027 nan 4.420 nan 0.000 0.224 192 P C 0.317 177.669 177.300 0.086 0.000 1.157 192 P CA 1.114 64.302 63.100 0.146 0.000 0.799 192 P CB 0.137 31.917 31.700 0.133 0.000 0.809 193 E N 2.335 122.516 120.200 -0.032 0.000 2.373 193 E HA 0.213 4.562 4.350 -0.002 0.000 0.263 193 E C -2.434 173.882 176.600 -0.474 0.000 1.073 193 E CA -2.136 54.035 56.400 -0.381 0.000 0.894 193 E CB -0.150 29.238 29.700 -0.520 0.000 1.008 193 E HN 0.132 nan 8.360 nan 0.000 0.420 194 P HA 0.267 nan 4.420 nan 0.000 0.284 194 P C -1.391 175.533 177.300 -0.627 0.000 1.258 194 P CA -0.485 62.372 63.100 -0.405 0.000 0.824 194 P CB 0.359 31.890 31.700 -0.282 0.000 1.038 195 Y N 1.077 121.369 120.300 -0.014 0.000 2.376 195 Y HA 0.394 4.942 4.550 -0.002 0.000 0.340 195 Y C 0.427 176.387 175.900 0.101 0.000 0.965 195 Y CA -0.883 57.233 58.100 0.027 0.000 1.078 195 Y CB 1.610 40.081 38.460 0.017 0.000 1.193 195 Y HN 0.109 nan 8.280 nan 0.000 0.452 196 I N 3.351 124.056 120.570 0.225 0.000 2.412 196 I HA 0.391 4.560 4.170 -0.002 0.000 0.296 196 I C -0.610 175.642 176.117 0.224 0.000 0.987 196 I CA -0.959 60.453 61.300 0.186 0.000 1.180 196 I CB 1.234 39.308 38.000 0.124 0.000 1.340 196 I HN 0.707 nan 8.210 nan 0.000 0.455 197 D N 3.826 124.338 120.400 0.187 0.000 2.559 197 D HA 0.599 5.238 4.640 -0.002 0.000 0.250 197 D C -1.159 175.211 176.300 0.116 0.000 1.135 197 D CA -0.662 53.421 54.000 0.138 0.000 0.955 197 D CB 1.993 42.873 40.800 0.133 0.000 1.442 197 D HN 0.125 nan 8.370 nan 0.000 0.471 198 V N 1.044 121.030 119.914 0.120 0.000 2.384 198 V HA 0.413 4.532 4.120 -0.002 0.000 0.287 198 V C -0.568 175.601 176.094 0.125 0.000 1.020 198 V CA -0.814 61.575 62.300 0.148 0.000 0.850 198 V CB 1.010 32.965 31.823 0.219 0.000 0.987 198 V HN 0.586 nan 8.190 nan 0.000 0.436 199 N N 4.095 122.838 118.700 0.071 0.000 2.439 199 N HA 0.341 5.080 4.740 -0.002 0.000 0.249 199 N C -0.848 174.652 175.510 -0.017 0.000 1.003 199 N CA -0.383 52.680 53.050 0.022 0.000 0.942 199 N CB 1.153 39.655 38.487 0.025 0.000 1.115 199 N HN 0.612 nan 8.380 nan 0.000 0.505 200 L N 5.220 126.393 121.223 -0.082 0.000 2.261 200 L HA 0.474 4.812 4.340 -0.002 0.000 0.289 200 L C -1.197 175.591 176.870 -0.136 0.000 1.059 200 L CA -0.393 54.331 54.840 -0.194 0.000 0.816 200 L CB 0.704 42.500 42.059 -0.438 0.000 1.191 200 L HN 0.234 nan 8.230 nan 0.000 0.431 201 V N 6.242 126.109 119.914 -0.079 0.000 2.384 201 V HA 0.487 4.606 4.120 -0.002 0.000 0.287 201 V C -0.333 175.754 176.094 -0.013 0.000 1.020 201 V CA -0.589 61.699 62.300 -0.021 0.000 0.850 201 V CB 1.661 33.487 31.823 0.004 0.000 0.987 201 V HN 0.511 nan 8.190 nan 0.000 0.436 202 V N 5.121 125.058 119.914 0.038 0.000 2.444 202 V HA 0.467 4.586 4.120 -0.002 0.000 0.294 202 V C -0.067 176.162 176.094 0.225 0.000 1.022 202 V CA -0.910 61.432 62.300 0.069 0.000 0.850 202 V CB 1.768 33.587 31.823 -0.006 0.000 0.992 202 V HN 0.810 nan 8.190 nan 0.000 0.426 203 K N 5.495 126.000 120.400 0.174 0.000 2.213 203 K HA 0.723 5.042 4.320 -0.002 0.000 0.270 203 K C -1.266 175.481 176.600 0.245 0.000 1.002 203 K CA -0.406 55.982 56.287 0.169 0.000 0.868 203 K CB 1.146 33.680 32.500 0.056 0.000 1.093 203 K HN 0.660 nan 8.250 nan 0.000 0.454 204 F N 1.420 121.365 119.950 -0.008 0.000 2.668 204 F HA 0.621 5.147 4.527 -0.001 0.000 0.309 204 F C -1.243 174.600 175.800 0.071 0.000 1.117 204 F CA -1.218 56.793 58.000 0.019 0.000 0.951 204 F CB 1.165 40.173 39.000 0.012 0.000 1.323 204 F HN 0.523 nan 8.300 nan 0.000 0.451 205 R N 0.270 120.876 120.500 0.176 0.000 2.752 205 R HA 0.484 4.823 4.340 -0.002 0.000 0.271 205 R C -1.741 174.730 176.300 0.286 0.000 1.026 205 R CA -1.060 55.111 56.100 0.118 0.000 0.901 205 R CB 1.656 31.967 30.300 0.019 0.000 1.243 205 R HN 0.772 nan 8.270 nan 0.000 0.463 206 E N 1.501 121.804 120.200 0.171 0.000 2.415 206 E HA 0.015 4.364 4.350 -0.002 0.000 0.263 206 E C -0.180 176.412 176.600 -0.014 0.000 0.995 206 E CA -0.020 56.377 56.400 -0.005 0.000 0.915 206 E CB 0.921 30.591 29.700 -0.050 0.000 0.951 206 E HN 0.295 nan 8.360 nan 0.000 0.449 207 R N 0.000 120.465 120.500 -0.058 0.000 2.786 207 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 207 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 207 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535