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 2bys_1_D DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNXXXX YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.765 176.870 -0.176 0.000 1.165 0 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 0 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 1 H N -0.062 119.003 119.070 -0.009 0.000 2.363 1 H HA 0.070 4.619 4.556 -0.011 0.000 0.301 1 H C 2.098 177.422 175.328 -0.006 0.000 1.074 1 H CA 1.859 57.902 56.048 -0.008 0.000 1.354 1 H CB 0.111 29.869 29.762 -0.006 0.000 1.397 1 H HN 0.454 nan 8.280 nan 0.000 0.516 2 S N 0.097 115.861 115.700 0.107 0.000 2.446 2 S HA -0.107 4.356 4.470 -0.011 0.000 0.225 2 S C 2.066 176.677 174.600 0.018 0.000 1.016 2 S CA 0.691 58.927 58.200 0.061 0.000 0.943 2 S CB 0.066 63.301 63.200 0.057 0.000 0.786 2 S HN 0.362 nan 8.310 nan 0.000 0.508 3 Q N 1.218 121.017 119.800 -0.002 0.000 2.079 3 Q HA 0.026 4.360 4.340 -0.011 0.000 0.200 3 Q C 2.260 178.230 176.000 -0.050 0.000 0.974 3 Q CA 1.399 57.183 55.803 -0.031 0.000 0.840 3 Q CB -0.508 28.207 28.738 -0.039 0.000 0.898 3 Q HN 0.733 nan 8.270 nan 0.000 0.430 4 A N 0.555 123.347 122.820 -0.047 0.000 1.968 4 A HA -0.146 4.168 4.320 -0.011 0.000 0.217 4 A C 1.636 179.202 177.584 -0.031 0.000 1.169 4 A CA 1.351 53.359 52.037 -0.047 0.000 0.638 4 A CB -0.440 18.530 19.000 -0.050 0.000 0.812 4 A HN 0.408 nan 8.150 nan 0.000 0.446 5 N N -0.393 118.306 118.700 -0.002 0.000 2.309 5 N HA -0.089 4.645 4.740 -0.011 0.000 0.182 5 N C 1.368 176.851 175.510 -0.046 0.000 1.018 5 N CA 0.905 53.971 53.050 0.026 0.000 0.876 5 N CB -0.293 38.233 38.487 0.065 0.000 0.972 5 N HN 0.398 nan 8.380 nan 0.000 0.434 6 L N 0.329 121.485 121.223 -0.111 0.000 2.162 6 L HA 0.175 4.509 4.340 -0.011 0.000 0.205 6 L C 2.017 178.703 176.870 -0.306 0.000 1.086 6 L CA 1.134 55.828 54.840 -0.243 0.000 0.778 6 L CB -0.645 41.305 42.059 -0.181 0.000 0.928 6 L HN 0.162 nan 8.230 nan 0.000 0.446 7 M N -0.951 118.533 119.600 -0.193 0.000 2.080 7 M HA -0.276 4.197 4.480 -0.011 0.000 0.260 7 M C 2.452 178.635 176.300 -0.195 0.000 1.068 7 M CA 1.804 56.998 55.300 -0.177 0.000 1.109 7 M CB -0.273 32.264 32.600 -0.106 0.000 1.342 7 M HN 0.215 nan 8.290 nan 0.000 0.405 8 R N 0.064 120.482 120.500 -0.137 0.000 2.096 8 R HA -0.178 4.155 4.340 -0.011 0.000 0.235 8 R C 2.171 178.371 176.300 -0.167 0.000 1.127 8 R CA 1.446 57.495 56.100 -0.086 0.000 0.968 8 R CB -0.344 29.966 30.300 0.017 0.000 0.861 8 R HN 0.427 nan 8.270 nan 0.000 0.440 9 L N 1.219 122.228 121.223 -0.357 0.000 2.044 9 L HA -0.090 4.243 4.340 -0.011 0.000 0.205 9 L C 1.698 178.048 176.870 -0.867 0.000 1.075 9 L CA 1.851 56.214 54.840 -0.794 0.000 0.747 9 L CB -0.290 41.087 42.059 -1.137 0.000 0.903 9 L HN -0.056 nan 8.230 nan 0.000 0.435 10 K N -0.852 119.000 120.400 -0.913 0.000 2.147 10 K HA -0.139 4.174 4.320 -0.011 0.000 0.205 10 K C 2.325 178.489 176.600 -0.727 0.000 1.049 10 K CA 1.308 56.915 56.287 -1.134 0.000 0.936 10 K CB -0.321 31.675 32.500 -0.839 0.000 0.722 10 K HN 0.422 nan 8.250 nan 0.000 0.446 11 S N 1.451 116.919 115.700 -0.386 0.000 2.351 11 S HA -0.201 4.263 4.470 -0.011 0.000 0.220 11 S C 1.461 175.959 174.600 -0.170 0.000 1.035 11 S CA 1.838 59.927 58.200 -0.184 0.000 1.031 11 S CB -0.307 62.823 63.200 -0.116 0.000 0.928 11 S HN 0.193 nan 8.310 nan 0.000 0.433 12 D N 1.291 121.570 120.400 -0.201 0.000 2.104 12 D HA -0.084 4.550 4.640 -0.011 0.000 0.194 12 D C 2.042 178.269 176.300 -0.121 0.000 0.994 12 D CA 1.200 55.129 54.000 -0.118 0.000 0.830 12 D CB -0.592 40.161 40.800 -0.078 0.000 0.959 12 D HN 0.384 nan 8.370 nan 0.000 0.452 13 L N -0.490 120.564 121.223 -0.282 0.000 2.027 13 L HA -0.082 4.251 4.340 -0.011 0.000 0.206 13 L C 2.420 179.328 176.870 0.065 0.000 1.074 13 L CA 0.978 55.713 54.840 -0.175 0.000 0.745 13 L CB -0.394 41.448 42.059 -0.362 0.000 0.898 13 L HN 0.029 nan 8.230 nan 0.000 0.433 14 F N -0.689 119.254 119.950 -0.012 0.000 2.558 14 F HA -0.013 4.509 4.527 -0.008 0.000 0.298 14 F C 0.704 176.518 175.800 0.023 0.000 1.119 14 F CA -0.467 57.545 58.000 0.020 0.000 1.451 14 F CB 0.010 39.009 39.000 -0.002 0.000 1.091 14 F HN 0.241 nan 8.300 nan 0.000 0.563 21 P HA 0.342 nan 4.420 nan 0.000 0.253 21 P C 0.509 177.477 177.300 -0.553 0.000 1.508 21 P CA 1.117 64.011 63.100 -0.343 0.000 0.883 21 P CB 0.088 31.679 31.700 -0.182 0.000 1.519 22 G N 1.962 109.955 108.800 -1.344 0.000 2.829 22 G HA2 -0.139 3.815 3.960 -0.011 0.000 0.628 22 G HA3 -0.139 3.815 3.960 -0.011 0.000 0.628 22 G C -3.037 171.255 174.900 -1.012 0.000 1.412 22 G CA -0.787 43.586 45.100 -1.212 0.000 0.864 22 G HN 0.250 nan 8.290 nan 0.000 0.544 23 P HA 0.463 nan 4.420 nan 0.000 0.274 23 P C 0.328 177.475 177.300 -0.255 0.000 1.237 23 P CA 0.650 63.477 63.100 -0.455 0.000 0.793 23 P CB 1.305 32.695 31.700 -0.517 0.000 0.977 24 T N -2.938 111.548 114.554 -0.113 0.000 2.804 24 T HA 0.328 4.671 4.350 -0.011 0.000 0.290 24 T C 1.020 175.732 174.700 0.020 0.000 1.099 24 T CA -0.820 61.275 62.100 -0.009 0.000 1.011 24 T CB 1.555 70.417 68.868 -0.011 0.000 1.291 24 T HN 0.306 nan 8.240 nan 0.000 0.523 25 K N -0.175 120.253 120.400 0.047 0.000 2.147 25 K HA -0.125 4.189 4.320 -0.011 0.000 0.205 25 K C 1.031 177.662 176.600 0.053 0.000 1.049 25 K CA 1.656 57.985 56.287 0.070 0.000 0.936 25 K CB -0.204 32.318 32.500 0.037 0.000 0.722 25 K HN 0.515 nan 8.250 nan 0.000 0.446 26 D N 0.312 120.728 120.400 0.027 0.000 2.183 26 D HA -0.081 4.553 4.640 -0.011 0.000 0.205 26 D C 0.089 176.399 176.300 0.016 0.000 0.962 26 D CA 1.015 55.028 54.000 0.021 0.000 0.849 26 D CB 0.112 40.920 40.800 0.013 0.000 0.978 26 D HN 0.162 nan 8.370 nan 0.000 0.488 27 D N 0.524 120.928 120.400 0.006 0.000 2.634 27 D HA 0.173 4.807 4.640 -0.011 0.000 0.318 27 D C -2.531 173.758 176.300 -0.018 0.000 1.226 27 D CA -2.112 51.889 54.000 0.002 0.000 0.899 27 D CB 1.144 41.953 40.800 0.015 0.000 1.025 27 D HN -0.047 nan 8.370 nan 0.000 0.501 28 P HA 0.317 nan 4.420 nan 0.000 0.277 28 P C -0.929 176.345 177.300 -0.043 0.000 1.271 28 P CA -0.788 62.293 63.100 -0.032 0.000 0.795 28 P CB 1.404 33.103 31.700 -0.001 0.000 1.101 29 L N -0.319 120.872 121.223 -0.053 0.000 2.445 29 L HA 0.481 4.814 4.340 -0.011 0.000 0.262 29 L C -0.931 175.947 176.870 0.013 0.000 0.974 29 L CA -0.104 54.718 54.840 -0.031 0.000 0.822 29 L CB 2.000 44.004 42.059 -0.092 0.000 1.339 29 L HN 0.281 nan 8.230 nan 0.000 0.409 30 T N 3.536 118.123 114.554 0.055 0.000 2.770 30 T HA 0.650 4.993 4.350 -0.011 0.000 0.283 30 T C -0.703 174.084 174.700 0.146 0.000 0.988 30 T CA -0.414 61.730 62.100 0.074 0.000 0.957 30 T CB 1.338 70.236 68.868 0.051 0.000 0.930 30 T HN 0.325 nan 8.240 nan 0.000 0.443 31 V N 3.973 123.974 119.914 0.145 0.000 2.370 31 V HA 0.413 4.527 4.120 -0.011 0.000 0.283 31 V C 0.404 176.583 176.094 0.143 0.000 1.023 31 V CA -0.743 61.679 62.300 0.203 0.000 0.857 31 V CB 1.611 33.541 31.823 0.179 0.000 0.985 31 V HN 0.951 nan 8.190 nan 0.000 0.443 32 T N 6.970 121.608 114.554 0.140 0.000 2.799 32 T HA 0.694 5.037 4.350 -0.011 0.000 0.286 32 T C -0.321 174.405 174.700 0.043 0.000 0.973 32 T CA -0.227 61.917 62.100 0.074 0.000 1.035 32 T CB 0.734 69.632 68.868 0.050 0.000 0.932 32 T HN 0.356 nan 8.240 nan 0.000 0.469 33 L N 2.084 123.304 121.223 -0.006 0.000 2.354 33 L HA 0.874 5.207 4.340 -0.011 0.000 0.269 33 L C 0.422 177.196 176.870 -0.160 0.000 1.005 33 L CA -0.930 53.836 54.840 -0.124 0.000 0.819 33 L CB 2.269 44.249 42.059 -0.131 0.000 1.311 33 L HN 0.805 nan 8.230 nan 0.000 0.423 34 G N 1.133 109.739 108.800 -0.322 0.000 2.706 34 G HA2 0.698 4.652 3.960 -0.011 0.000 0.297 34 G HA3 0.698 4.652 3.960 -0.011 0.000 0.297 34 G C -1.832 172.784 174.900 -0.472 0.000 1.403 34 G CA -0.334 44.624 45.100 -0.236 0.000 0.954 34 G HN 0.228 nan 8.290 nan 0.000 0.500 35 F N 0.501 120.362 119.950 -0.149 0.000 2.495 35 F HA 0.568 5.087 4.527 -0.014 0.000 0.327 35 F C 0.482 176.178 175.800 -0.173 0.000 1.103 35 F CA -0.623 57.258 58.000 -0.198 0.000 0.949 35 F CB 3.036 41.836 39.000 -0.334 0.000 1.142 35 F HN 0.237 nan 8.300 nan 0.000 0.457 36 T N 4.675 119.170 114.554 -0.098 0.000 2.821 36 T HA 0.317 4.661 4.350 -0.011 0.000 0.307 36 T C -0.764 173.816 174.700 -0.200 0.000 1.034 36 T CA -0.404 61.536 62.100 -0.267 0.000 0.953 36 T CB 0.588 69.029 68.868 -0.711 0.000 0.968 36 T HN 0.311 nan 8.240 nan 0.000 0.462 37 L N 4.278 125.495 121.223 -0.010 0.000 2.315 37 L HA 0.300 4.634 4.340 -0.011 0.000 0.283 37 L C 1.176 178.163 176.870 0.195 0.000 1.089 37 L CA 0.477 55.394 54.840 0.128 0.000 0.833 37 L CB 0.570 42.713 42.059 0.141 0.000 1.170 37 L HN 0.617 nan 8.230 nan 0.000 0.442 38 Q N 2.064 121.932 119.800 0.113 0.000 2.259 38 Q HA 0.175 4.508 4.340 -0.011 0.000 0.201 38 Q C -0.372 175.519 176.000 -0.182 0.000 0.938 38 Q CA 0.519 56.331 55.803 0.015 0.000 0.872 38 Q CB 0.635 29.374 28.738 0.001 0.000 0.971 38 Q HN 0.667 nan 8.270 nan 0.000 0.494 39 D N -0.875 119.498 120.400 -0.045 0.000 2.836 39 D HA 0.269 4.903 4.640 -0.011 0.000 0.215 39 D C -1.592 174.805 176.300 0.161 0.000 1.255 39 D CA -0.410 53.520 54.000 -0.117 0.000 0.822 39 D CB 1.552 42.295 40.800 -0.094 0.000 1.656 39 D HN -0.058 nan 8.370 nan 0.000 0.511 40 I N 3.742 124.479 120.570 0.278 0.000 2.308 40 I HA 0.135 4.298 4.170 -0.011 0.000 0.293 40 I C 1.382 177.650 176.117 0.252 0.000 1.078 40 I CA -0.459 60.948 61.300 0.179 0.000 1.292 40 I CB 1.320 39.325 38.000 0.008 0.000 1.423 40 I HN 0.268 nan 8.210 nan 0.000 0.493 41 V N 5.109 125.123 119.914 0.165 0.000 2.446 41 V HA 0.007 4.121 4.120 -0.011 0.000 0.244 41 V C 0.784 177.014 176.094 0.227 0.000 1.039 41 V CA 1.151 63.547 62.300 0.161 0.000 1.045 41 V CB -0.343 31.529 31.823 0.082 0.000 0.681 41 V HN 0.700 nan 8.190 nan 0.000 0.459 42 K N -0.122 120.386 120.400 0.180 0.000 2.550 42 K HA 0.646 4.959 4.320 -0.011 0.000 0.252 42 K C -1.580 175.048 176.600 0.046 0.000 0.943 42 K CA -0.338 56.054 56.287 0.176 0.000 0.806 42 K CB 2.120 34.679 32.500 0.098 0.000 1.289 42 K HN 0.160 nan 8.250 nan 0.000 0.435 43 A N 3.195 126.051 122.820 0.059 0.000 2.291 43 A HA 0.344 4.657 4.320 -0.011 0.000 0.311 43 A C -1.353 176.252 177.584 0.034 0.000 1.224 43 A CA -0.573 51.440 52.037 -0.041 0.000 0.821 43 A CB 1.069 19.985 19.000 -0.139 0.000 1.172 43 A HN 0.675 nan 8.150 nan 0.000 0.494 44 D N 2.479 122.874 120.400 -0.008 0.000 2.427 44 D HA 0.283 4.917 4.640 -0.011 0.000 0.226 44 D C 1.119 177.413 176.300 -0.011 0.000 1.076 44 D CA 0.198 54.200 54.000 0.003 0.000 0.849 44 D CB 1.222 42.017 40.800 -0.009 0.000 1.052 44 D HN 0.399 nan 8.370 nan 0.000 0.515 45 S N 1.228 116.932 115.700 0.007 0.000 2.603 45 S HA -0.083 4.380 4.470 -0.011 0.000 0.220 45 S C 1.607 176.205 174.600 -0.004 0.000 0.967 45 S CA 0.455 58.654 58.200 -0.001 0.000 0.920 45 S CB -0.092 63.114 63.200 0.010 0.000 0.773 45 S HN 0.326 nan 8.310 nan 0.000 0.529 46 S N 1.462 117.160 115.700 -0.002 0.000 2.478 46 S HA -0.000 4.463 4.470 -0.011 0.000 0.222 46 S C 1.613 176.207 174.600 -0.010 0.000 1.008 46 S CA 0.726 58.924 58.200 -0.003 0.000 0.928 46 S CB -0.567 62.634 63.200 0.001 0.000 0.781 46 S HN 0.702 nan 8.310 nan 0.000 0.518 47 T N -2.208 112.335 114.554 -0.018 0.000 3.043 47 T HA 0.286 4.630 4.350 -0.011 0.000 0.272 47 T C 0.036 174.711 174.700 -0.040 0.000 0.990 47 T CA -0.238 61.847 62.100 -0.025 0.000 0.897 47 T CB -0.467 68.386 68.868 -0.025 0.000 1.111 47 T HN 0.192 nan 8.240 nan 0.000 0.529 48 N N 2.355 121.027 118.700 -0.046 0.000 2.688 48 N HA -0.132 4.601 4.740 -0.011 0.000 0.258 48 N C -0.955 174.482 175.510 -0.121 0.000 1.016 48 N CA 0.900 53.907 53.050 -0.071 0.000 0.747 48 N CB -1.180 37.274 38.487 -0.054 0.000 0.895 48 N HN 0.766 nan 8.380 nan 0.000 0.543 49 E N -0.595 119.524 120.200 -0.134 0.000 2.234 49 E HA 0.610 4.953 4.350 -0.011 0.000 0.266 49 E C -0.594 175.867 176.600 -0.232 0.000 0.877 49 E CA -0.836 55.447 56.400 -0.195 0.000 0.758 49 E CB 2.268 31.902 29.700 -0.109 0.000 1.170 49 E HN -0.038 nan 8.360 nan 0.000 0.415 50 V N 2.591 122.253 119.914 -0.419 0.000 2.680 50 V HA 0.307 4.420 4.120 -0.011 0.000 0.309 50 V C -0.924 175.080 176.094 -0.150 0.000 1.052 50 V CA -0.900 61.204 62.300 -0.327 0.000 0.908 50 V CB 2.124 33.687 31.823 -0.434 0.000 1.001 50 V HN 0.633 nan 8.190 nan 0.000 0.431 51 D N 4.121 124.516 120.400 -0.008 0.000 2.256 51 D HA 0.655 5.288 4.640 -0.011 0.000 0.240 51 D C -0.627 175.760 176.300 0.145 0.000 1.062 51 D CA -0.072 53.988 54.000 0.100 0.000 0.832 51 D CB 1.890 42.729 40.800 0.064 0.000 1.135 51 D HN 0.280 nan 8.370 nan 0.000 0.484 52 L N 0.978 122.342 121.223 0.235 0.000 2.346 52 L HA 0.625 4.958 4.340 -0.011 0.000 0.274 52 L C -0.430 176.550 176.870 0.183 0.000 1.007 52 L CA -1.251 53.736 54.840 0.245 0.000 0.818 52 L CB 2.045 44.318 42.059 0.357 0.000 1.284 52 L HN -0.031 nan 8.230 nan 0.000 0.424 53 V N 2.543 122.536 119.914 0.132 0.000 2.417 53 V HA 0.543 4.657 4.120 -0.011 0.000 0.291 53 V C -0.919 175.236 176.094 0.102 0.000 1.024 53 V CA -0.489 61.819 62.300 0.013 0.000 0.861 53 V CB 1.214 33.024 31.823 -0.021 0.000 0.985 53 V HN 0.689 nan 8.190 nan 0.000 0.436 54 Y N 3.685 124.018 120.300 0.056 0.000 2.670 54 Y HA 0.820 5.365 4.550 -0.007 0.000 0.334 54 Y C -1.269 174.670 175.900 0.066 0.000 1.185 54 Y CA -2.073 56.033 58.100 0.009 0.000 1.053 54 Y CB 1.335 39.828 38.460 0.055 0.000 1.298 54 Y HN 0.609 nan 8.280 nan 0.000 0.459 55 Y N -0.858 119.575 120.300 0.222 0.000 2.468 55 Y HA 0.740 5.282 4.550 -0.013 0.000 0.342 55 Y C -0.718 175.243 175.900 0.102 0.000 1.021 55 Y CA -1.602 56.555 58.100 0.095 0.000 1.079 55 Y CB 2.056 40.498 38.460 -0.029 0.000 1.226 55 Y HN 0.797 nan 8.280 nan 0.000 0.460 56 E N 2.823 123.098 120.200 0.124 0.000 2.186 56 E HA 0.160 4.503 4.350 -0.011 0.000 0.255 56 E C -1.369 175.095 176.600 -0.227 0.000 0.881 56 E CA -0.761 55.484 56.400 -0.259 0.000 0.752 56 E CB 1.200 30.735 29.700 -0.276 0.000 1.176 56 E HN 0.858 nan 8.360 nan 0.000 0.421 57 Q N 3.788 123.456 119.800 -0.220 0.000 2.295 57 Q HA 0.112 4.445 4.340 -0.011 0.000 0.259 57 Q C -0.900 175.040 176.000 -0.100 0.000 0.976 57 Q CA 0.059 55.793 55.803 -0.115 0.000 0.923 57 Q CB 0.838 29.539 28.738 -0.061 0.000 1.185 57 Q HN 0.530 nan 8.270 nan 0.000 0.410 58 Q N 3.673 123.489 119.800 0.026 0.000 2.333 58 Q HA 0.541 4.874 4.340 -0.011 0.000 0.267 58 Q C -1.003 175.138 176.000 0.235 0.000 1.012 58 Q CA -0.626 55.296 55.803 0.197 0.000 0.824 58 Q CB 2.372 31.355 28.738 0.409 0.000 1.290 58 Q HN 0.459 nan 8.270 nan 0.000 0.449 59 R N 1.919 122.574 120.500 0.258 0.000 2.628 59 R HA 0.597 4.931 4.340 -0.011 0.000 0.288 59 R C -1.526 174.973 176.300 0.332 0.000 0.980 59 R CA -0.586 55.584 56.100 0.117 0.000 0.891 59 R CB 1.743 32.052 30.300 0.015 0.000 1.188 59 R HN 0.752 nan 8.270 nan 0.000 0.450 60 W N 1.104 122.431 121.300 0.045 0.000 2.959 60 W HA 0.575 5.227 4.660 -0.012 0.000 0.358 60 W C -1.882 174.634 176.519 -0.004 0.000 1.228 60 W CA -1.028 56.342 57.345 0.042 0.000 1.183 60 W CB 1.053 30.586 29.460 0.121 0.000 1.467 60 W HN 0.324 nan 8.180 nan 0.000 0.578 61 K N 1.841 122.335 120.400 0.156 0.000 2.535 61 K HA 0.622 4.935 4.320 -0.011 0.000 0.250 61 K C -1.926 174.682 176.600 0.013 0.000 0.948 61 K CA -0.612 55.665 56.287 -0.017 0.000 0.796 61 K CB 1.578 34.044 32.500 -0.058 0.000 1.216 61 K HN 0.723 nan 8.250 nan 0.000 0.432 62 L N 3.973 125.162 121.223 -0.056 0.000 2.341 62 L HA 0.351 4.684 4.340 -0.011 0.000 0.278 62 L C 0.601 177.403 176.870 -0.114 0.000 1.005 62 L CA -1.005 53.743 54.840 -0.152 0.000 0.818 62 L CB 1.676 43.567 42.059 -0.280 0.000 1.259 62 L HN 0.696 nan 8.230 nan 0.000 0.418 63 N N 0.379 119.017 118.700 -0.103 0.000 2.309 63 N HA -0.143 4.590 4.740 -0.011 0.000 0.182 63 N C 1.741 177.236 175.510 -0.025 0.000 1.018 63 N CA 1.313 54.330 53.050 -0.055 0.000 0.876 63 N CB 0.021 38.486 38.487 -0.036 0.000 0.972 63 N HN 0.683 nan 8.380 nan 0.000 0.434 64 S N -0.464 115.204 115.700 -0.053 0.000 2.515 64 S HA 0.036 4.499 4.470 -0.011 0.000 0.231 64 S C 1.343 175.983 174.600 0.067 0.000 0.987 64 S CA 0.471 58.674 58.200 0.004 0.000 0.936 64 S CB -0.208 62.980 63.200 -0.020 0.000 0.766 64 S HN 0.248 nan 8.310 nan 0.000 0.528 65 L N 0.295 121.557 121.223 0.065 0.000 2.769 65 L HA 0.428 4.761 4.340 -0.011 0.000 0.240 65 L C 0.335 177.347 176.870 0.237 0.000 1.163 65 L CA -0.170 54.776 54.840 0.178 0.000 0.962 65 L CB -0.068 42.082 42.059 0.152 0.000 1.258 65 L HN 0.261 nan 8.230 nan 0.000 0.513 66 M N 0.367 120.049 119.600 0.135 0.000 2.250 66 M HA 0.276 4.749 4.480 -0.011 0.000 0.344 66 M C -0.742 175.723 176.300 0.276 0.000 1.150 66 M CA -0.008 55.336 55.300 0.073 0.000 1.147 66 M CB 1.023 33.618 32.600 -0.008 0.000 1.498 66 M HN 0.145 nan 8.290 nan 0.000 0.461 67 W N 1.150 122.493 121.300 0.071 0.000 3.074 67 W HA 0.540 5.193 4.660 -0.012 0.000 0.332 67 W C -2.033 174.598 176.519 0.187 0.000 1.253 67 W CA -1.029 56.384 57.345 0.114 0.000 1.180 67 W CB 0.525 29.978 29.460 -0.013 0.000 1.445 67 W HN 0.433 nan 8.180 nan 0.000 0.573 68 D N 2.150 122.811 120.400 0.436 0.000 2.373 68 D HA 0.409 5.043 4.640 -0.011 0.000 0.227 68 D C -1.532 175.011 176.300 0.405 0.000 1.091 68 D CA -2.503 51.648 54.000 0.251 0.000 0.840 68 D CB 2.077 42.985 40.800 0.181 0.000 1.060 68 D HN 0.037 nan 8.370 nan 0.000 0.502 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 0.846 178.256 177.300 0.183 0.000 1.148 69 P CA 1.012 64.254 63.100 0.237 0.000 0.828 69 P CB 0.184 31.830 31.700 -0.089 0.000 0.783 70 N N -0.424 118.329 118.700 0.088 0.000 2.244 70 N HA -0.144 4.589 4.740 -0.011 0.000 0.183 70 N C 1.408 176.915 175.510 -0.005 0.000 1.016 70 N CA 0.945 54.014 53.050 0.032 0.000 0.866 70 N CB -0.201 38.289 38.487 0.005 0.000 0.980 70 N HN 0.346 nan 8.380 nan 0.000 0.430 71 E N -0.465 119.722 120.200 -0.022 0.000 2.435 71 E HA -0.042 4.302 4.350 -0.011 0.000 0.195 71 E C -0.162 176.097 176.600 -0.567 0.000 1.029 71 E CA 0.570 56.793 56.400 -0.294 0.000 0.865 71 E CB 0.241 29.711 29.700 -0.383 0.000 0.833 71 E HN 0.417 nan 8.360 nan 0.000 0.510 72 Y N -0.739 119.603 120.300 0.071 0.000 2.629 72 Y HA 0.325 4.869 4.550 -0.010 0.000 0.282 72 Y C 0.811 176.733 175.900 0.036 0.000 0.994 72 Y CA -0.413 57.702 58.100 0.024 0.000 1.126 72 Y CB 1.177 39.619 38.460 -0.030 0.000 1.187 72 Y HN -0.009 nan 8.280 nan 0.000 0.600 73 G N 1.595 110.455 108.800 0.100 0.000 2.273 73 G HA2 -0.397 3.556 3.960 -0.011 0.000 0.280 73 G HA3 -0.397 3.556 3.960 -0.011 0.000 0.280 73 G C 0.613 175.565 174.900 0.087 0.000 1.047 73 G CA 0.639 45.783 45.100 0.074 0.000 0.869 73 G HN 0.633 nan 8.290 nan 0.000 0.502 74 N N -1.896 116.864 118.700 0.099 0.000 2.741 74 N HA -0.195 4.539 4.740 -0.011 0.000 0.251 74 N C 0.564 176.145 175.510 0.118 0.000 1.112 74 N CA 1.398 54.495 53.050 0.079 0.000 0.750 74 N CB -1.175 37.333 38.487 0.035 0.000 1.119 74 N HN 0.816 nan 8.380 nan 0.000 0.561 75 I N 1.185 121.878 120.570 0.205 0.000 2.517 75 I HA -0.033 4.131 4.170 -0.011 0.000 0.285 75 I C 1.863 178.227 176.117 0.412 0.000 1.106 75 I CA 0.676 62.136 61.300 0.265 0.000 1.402 75 I CB 0.830 38.969 38.000 0.231 0.000 1.399 75 I HN 0.180 nan 8.210 nan 0.000 0.535 76 T N 0.435 115.169 114.554 0.300 0.000 3.014 76 T HA 0.212 4.555 4.350 -0.011 0.000 0.250 76 T C -0.085 174.868 174.700 0.422 0.000 1.060 76 T CA -0.066 62.176 62.100 0.237 0.000 1.040 76 T CB -0.182 68.739 68.868 0.088 0.000 0.971 76 T HN 0.738 nan 8.240 nan 0.000 0.497 77 D N 0.431 121.117 120.400 0.477 0.000 2.653 77 D HA 0.537 5.170 4.640 -0.011 0.000 0.258 77 D C -1.160 175.355 176.300 0.358 0.000 1.252 77 D CA -1.129 53.102 54.000 0.385 0.000 0.777 77 D CB 0.705 41.585 40.800 0.133 0.000 1.339 77 D HN 0.275 nan 8.370 nan 0.000 0.422 78 F N -2.551 117.505 119.950 0.178 0.000 2.654 78 F HA 0.766 5.285 4.527 -0.013 0.000 0.308 78 F C -0.999 174.843 175.800 0.069 0.000 1.108 78 F CA -1.329 56.714 58.000 0.072 0.000 0.957 78 F CB 1.332 40.318 39.000 -0.023 0.000 1.309 78 F HN 0.176 nan 8.300 nan 0.000 0.446 79 R N 1.126 121.791 120.500 0.275 0.000 2.438 79 R HA 0.653 4.986 4.340 -0.011 0.000 0.287 79 R C -0.455 176.048 176.300 0.339 0.000 1.077 79 R CA -0.101 56.116 56.100 0.195 0.000 1.034 79 R CB 1.186 31.563 30.300 0.129 0.000 0.993 79 R HN 0.889 nan 8.270 nan 0.000 0.459 80 T N 0.478 115.174 114.554 0.237 0.000 2.923 80 T HA 0.273 4.616 4.350 -0.011 0.000 0.311 80 T C -0.791 173.953 174.700 0.074 0.000 1.183 80 T CA -0.607 61.638 62.100 0.243 0.000 1.020 80 T CB 1.095 70.232 68.868 0.449 0.000 1.165 80 T HN 0.538 nan 8.240 nan 0.000 0.482 81 S N 2.394 118.112 115.700 0.030 0.000 2.558 81 S HA 0.290 4.753 4.470 -0.011 0.000 0.293 81 S C 1.715 176.246 174.600 -0.114 0.000 1.292 81 S CA 0.311 58.490 58.200 -0.036 0.000 1.063 81 S CB 0.177 63.354 63.200 -0.039 0.000 0.831 81 S HN 0.963 nan 8.310 nan 0.000 0.499 82 A N 4.671 127.377 122.820 -0.190 0.000 2.070 82 A HA 0.157 4.470 4.320 -0.011 0.000 0.220 82 A C 2.305 179.760 177.584 -0.215 0.000 1.159 82 A CA 1.586 53.420 52.037 -0.339 0.000 0.656 82 A CB -1.116 17.503 19.000 -0.635 0.000 0.800 82 A HN 1.275 nan 8.150 nan 0.000 0.453 83 A N -0.232 122.500 122.820 -0.148 0.000 2.014 83 A HA -0.051 4.263 4.320 -0.011 0.000 0.218 83 A C 1.485 178.987 177.584 -0.138 0.000 1.163 83 A CA 1.484 53.450 52.037 -0.117 0.000 0.652 83 A CB -0.316 18.636 19.000 -0.081 0.000 0.808 83 A HN 0.389 nan 8.150 nan 0.000 0.449 84 D N -0.280 120.003 120.400 -0.195 0.000 2.347 84 D HA 0.110 4.743 4.640 -0.011 0.000 0.215 84 D C 0.804 176.846 176.300 -0.429 0.000 0.976 84 D CA 0.762 54.546 54.000 -0.360 0.000 0.884 84 D CB -0.042 40.465 40.800 -0.489 0.000 0.915 84 D HN 0.733 nan 8.370 nan 0.000 0.526 85 I N -4.926 115.528 120.570 -0.193 0.000 3.145 85 I HA 0.513 4.676 4.170 -0.011 0.000 0.313 85 I C -0.818 175.383 176.117 0.139 0.000 1.122 85 I CA -1.559 59.742 61.300 0.001 0.000 0.987 85 I CB 1.703 39.768 38.000 0.108 0.000 1.236 85 I HN -0.233 nan 8.210 nan 0.000 0.453 86 W N 3.408 124.781 121.300 0.122 0.000 2.238 86 W HA 0.571 5.228 4.660 -0.005 0.000 0.321 86 W C -0.477 176.093 176.519 0.085 0.000 1.293 86 W CA 0.404 57.830 57.345 0.135 0.000 1.204 86 W CB 1.056 30.702 29.460 0.308 0.000 1.167 86 W HN 0.752 nan 8.180 nan 0.000 0.553 87 T N 4.871 118.924 114.554 -0.835 0.000 2.893 87 T HA 0.560 4.904 4.350 -0.011 0.000 0.291 87 T C -2.600 171.056 174.700 -1.740 0.000 1.028 87 T CA -2.178 59.316 62.100 -1.011 0.000 0.995 87 T CB 1.655 70.253 68.868 -0.450 0.000 1.051 87 T HN 0.314 nan 8.240 nan 0.000 0.470 88 P HA 0.230 nan 4.420 nan 0.000 0.274 88 P C -0.382 176.691 177.300 -0.378 0.000 1.231 88 P CA -0.226 62.352 63.100 -0.871 0.000 0.790 88 P CB 0.564 31.991 31.700 -0.455 0.000 0.951 89 D N 2.031 122.361 120.400 -0.117 0.000 3.134 89 D HA 0.064 4.697 4.640 -0.011 0.000 0.248 89 D C 0.168 176.548 176.300 0.134 0.000 1.273 89 D CA -0.316 53.697 54.000 0.022 0.000 0.904 89 D CB -0.589 40.281 40.800 0.115 0.000 1.089 89 D HN 0.064 nan 8.370 nan 0.000 0.478 90 I N 1.266 121.905 120.570 0.115 0.000 2.517 90 I HA 0.128 4.291 4.170 -0.011 0.000 0.285 90 I C 0.493 176.770 176.117 0.265 0.000 1.106 90 I CA 0.140 61.569 61.300 0.214 0.000 1.402 90 I CB 0.097 38.216 38.000 0.198 0.000 1.399 90 I HN -0.014 nan 8.210 nan 0.000 0.535 91 T N 5.157 119.903 114.554 0.319 0.000 2.893 91 T HA 0.610 4.953 4.350 -0.011 0.000 0.293 91 T C 0.020 174.853 174.700 0.222 0.000 1.027 91 T CA -0.612 61.645 62.100 0.262 0.000 0.988 91 T CB 2.010 71.022 68.868 0.239 0.000 1.043 91 T HN 0.673 nan 8.240 nan 0.000 0.461 92 A N 1.863 124.705 122.820 0.038 0.000 2.454 92 A HA 0.353 4.666 4.320 -0.011 0.000 0.260 92 A C 0.673 178.208 177.584 -0.082 0.000 1.106 92 A CA -0.251 51.550 52.037 -0.394 0.000 0.780 92 A CB -0.225 18.492 19.000 -0.472 0.000 1.044 92 A HN 1.016 nan 8.150 nan 0.000 0.498 93 Y N 3.132 123.331 120.300 -0.168 0.000 2.200 93 Y HA -0.141 4.404 4.550 -0.009 0.000 0.290 93 Y C 2.054 177.985 175.900 0.051 0.000 1.137 93 Y CA 2.363 60.483 58.100 0.033 0.000 1.163 93 Y CB 0.208 38.672 38.460 0.006 0.000 0.988 93 Y HN 0.620 nan 8.280 nan 0.000 0.518 94 S N -0.237 115.500 115.700 0.062 0.000 2.537 94 S HA 0.233 4.696 4.470 -0.011 0.000 0.246 94 S C 0.308 174.953 174.600 0.075 0.000 1.036 94 S CA -0.211 58.023 58.200 0.057 0.000 1.041 94 S CB -0.886 62.431 63.200 0.196 0.000 0.799 94 S HN 0.369 nan 8.310 nan 0.000 0.456 95 S N 1.430 117.142 115.700 0.020 0.000 2.579 95 S HA 0.267 4.731 4.470 -0.011 0.000 0.275 95 S C 1.023 175.633 174.600 0.017 0.000 1.345 95 S CA 0.275 58.505 58.200 0.050 0.000 1.031 95 S CB 0.840 64.049 63.200 0.015 0.000 0.892 95 S HN 0.585 nan 8.310 nan 0.000 0.529 96 T N -0.495 114.077 114.554 0.029 0.000 2.975 96 T HA 0.391 4.735 4.350 -0.011 0.000 0.257 96 T C 0.386 175.081 174.700 -0.008 0.000 1.003 96 T CA -0.451 61.648 62.100 -0.002 0.000 0.932 96 T CB -0.054 68.809 68.868 -0.008 0.000 1.087 96 T HN 0.663 nan 8.240 nan 0.000 0.512 97 R N 1.082 121.584 120.500 0.003 0.000 2.808 97 R HA 0.629 4.962 4.340 -0.011 0.000 0.272 97 R C -3.093 173.202 176.300 -0.008 0.000 0.995 97 R CA -2.095 54.002 56.100 -0.005 0.000 0.917 97 R CB 1.041 31.344 30.300 0.005 0.000 1.217 97 R HN 0.049 nan 8.270 nan 0.000 0.471 98 P HA 0.012 nan 4.420 nan 0.000 0.266 98 P C -0.621 176.678 177.300 -0.002 0.000 1.195 98 P CA -0.329 62.755 63.100 -0.025 0.000 0.768 98 P CB 0.479 32.160 31.700 -0.033 0.000 0.838 99 V N 3.801 123.720 119.914 0.008 0.000 2.585 99 V HA -0.033 4.080 4.120 -0.011 0.000 0.296 99 V C 0.707 176.805 176.094 0.006 0.000 1.035 99 V CA 0.444 62.761 62.300 0.028 0.000 1.084 99 V CB -0.002 31.856 31.823 0.059 0.000 0.953 99 V HN 0.488 nan 8.190 nan 0.000 0.483 100 Q N 3.530 123.327 119.800 -0.005 0.000 2.340 100 Q HA 0.392 4.726 4.340 -0.011 0.000 0.259 100 Q C -0.829 175.151 176.000 -0.033 0.000 0.964 100 Q CA -0.530 55.263 55.803 -0.017 0.000 0.900 100 Q CB 1.897 30.623 28.738 -0.018 0.000 1.228 100 Q HN 0.604 nan 8.270 nan 0.000 0.449 101 V N 5.292 125.193 119.914 -0.021 0.000 2.455 101 V HA 0.044 4.158 4.120 -0.011 0.000 0.273 101 V C 0.935 177.011 176.094 -0.031 0.000 1.045 101 V CA 0.296 62.581 62.300 -0.024 0.000 0.976 101 V CB 0.689 32.516 31.823 0.007 0.000 0.993 101 V HN 0.803 nan 8.190 nan 0.000 0.475 102 L N 3.785 124.979 121.223 -0.049 0.000 2.590 102 L HA 0.206 4.539 4.340 -0.011 0.000 0.227 102 L C 0.955 177.801 176.870 -0.040 0.000 1.099 102 L CA 0.235 55.047 54.840 -0.046 0.000 0.872 102 L CB 0.329 42.353 42.059 -0.058 0.000 1.088 102 L HN 0.771 nan 8.230 nan 0.000 0.479 103 S N -1.401 114.275 115.700 -0.041 0.000 2.638 103 S HA 0.665 5.128 4.470 -0.011 0.000 0.302 103 S C -2.770 171.832 174.600 0.003 0.000 1.096 103 S CA -1.620 56.557 58.200 -0.039 0.000 0.953 103 S CB 1.507 64.659 63.200 -0.081 0.000 1.107 103 S HN -0.237 nan 8.310 nan 0.000 0.503 104 P HA 0.178 nan 4.420 nan 0.000 0.265 104 P C -0.774 176.611 177.300 0.140 0.000 1.193 104 P CA -0.068 63.067 63.100 0.058 0.000 0.765 104 P CB 0.205 31.930 31.700 0.042 0.000 0.823 105 Q N 2.940 122.838 119.800 0.163 0.000 2.835 105 Q HA 0.325 4.658 4.340 -0.011 0.000 0.235 105 Q C -0.223 175.870 176.000 0.155 0.000 1.313 105 Q CA 0.235 56.207 55.803 0.281 0.000 1.053 105 Q CB -0.293 28.557 28.738 0.186 0.000 1.443 105 Q HN 0.492 nan 8.270 nan 0.000 0.576 106 I N 0.473 121.189 120.570 0.243 0.000 2.498 106 I HA 0.604 4.767 4.170 -0.011 0.000 0.290 106 I C -0.256 175.962 176.117 0.168 0.000 1.032 106 I CA -0.945 60.424 61.300 0.114 0.000 1.073 106 I CB 2.034 40.093 38.000 0.098 0.000 1.251 106 I HN 0.234 nan 8.210 nan 0.000 0.426 107 A N 5.617 128.440 122.820 0.005 0.000 2.288 107 A HA 0.914 5.227 4.320 -0.011 0.000 0.328 107 A C -0.897 176.676 177.584 -0.019 0.000 1.123 107 A CA -0.596 51.448 52.037 0.013 0.000 0.861 107 A CB 1.607 20.514 19.000 -0.155 0.000 1.272 107 A HN 0.414 nan 8.150 nan 0.000 0.490 108 V N 0.942 120.809 119.914 -0.078 0.000 2.444 108 V HA 0.409 4.523 4.120 -0.011 0.000 0.294 108 V C -0.587 175.346 176.094 -0.268 0.000 1.022 108 V CA -0.484 61.730 62.300 -0.143 0.000 0.850 108 V CB 1.350 33.122 31.823 -0.086 0.000 0.992 108 V HN 0.607 nan 8.190 nan 0.000 0.426 109 V N 4.143 123.788 119.914 -0.448 0.000 2.394 109 V HA 0.458 4.571 4.120 -0.011 0.000 0.282 109 V C 0.489 176.402 176.094 -0.301 0.000 1.031 109 V CA -0.185 61.838 62.300 -0.462 0.000 0.881 109 V CB 1.713 33.142 31.823 -0.656 0.000 0.982 109 V HN 0.925 nan 8.190 nan 0.000 0.451 110 T N 2.803 117.225 114.554 -0.220 0.000 2.943 110 T HA 0.270 4.613 4.350 -0.011 0.000 0.284 110 T C 1.203 175.532 174.700 -0.619 0.000 1.015 110 T CA -0.040 61.913 62.100 -0.245 0.000 1.042 110 T CB 1.023 69.724 68.868 -0.279 0.000 1.055 110 T HN 0.990 nan 8.240 nan 0.000 0.500 111 H N 0.682 119.093 119.070 -1.099 0.000 2.489 111 H HA -0.076 4.473 4.556 -0.011 0.000 0.295 111 H C 1.366 176.103 175.328 -0.984 0.000 1.082 111 H CA 1.736 56.557 56.048 -2.045 0.000 1.295 111 H CB -0.109 28.668 29.762 -1.641 0.000 1.380 111 H HN 0.545 nan 8.280 nan 0.000 0.548 112 D N -0.260 119.489 120.400 -1.086 0.000 2.349 112 D HA 0.063 4.696 4.640 -0.011 0.000 0.224 112 D C 1.677 177.752 176.300 -0.375 0.000 1.029 112 D CA 0.547 54.169 54.000 -0.632 0.000 0.879 112 D CB -0.430 40.017 40.800 -0.587 0.000 0.906 112 D HN 0.675 nan 8.370 nan 0.000 0.528 113 G N 0.323 108.914 108.800 -0.349 0.000 2.176 113 G HA2 -0.289 3.664 3.960 -0.011 0.000 0.253 113 G HA3 -0.289 3.664 3.960 -0.011 0.000 0.253 113 G C 0.369 175.146 174.900 -0.205 0.000 0.979 113 G CA 0.351 45.343 45.100 -0.180 0.000 0.641 113 G HN 0.748 nan 8.290 nan 0.000 0.530 114 S N -0.651 114.886 115.700 -0.271 0.000 2.576 114 S HA 0.700 5.163 4.470 -0.011 0.000 0.276 114 S C 0.030 174.400 174.600 -0.384 0.000 1.339 114 S CA -0.117 57.904 58.200 -0.299 0.000 1.039 114 S CB 2.689 65.732 63.200 -0.261 0.000 0.902 114 S HN 1.103 nan 8.310 nan 0.000 0.516 115 V N 3.235 122.788 119.914 -0.601 0.000 2.735 115 V HA 0.583 4.696 4.120 -0.011 0.000 0.310 115 V C -0.396 175.250 176.094 -0.748 0.000 1.061 115 V CA -0.716 61.127 62.300 -0.762 0.000 0.913 115 V CB 1.798 32.883 31.823 -1.230 0.000 1.005 115 V HN 1.031 nan 8.190 nan 0.000 0.428 116 M N 4.787 124.118 119.600 -0.448 0.000 2.395 116 M HA 0.744 5.217 4.480 -0.011 0.000 0.307 116 M C -2.262 174.020 176.300 -0.030 0.000 1.091 116 M CA -0.509 54.646 55.300 -0.242 0.000 0.919 116 M CB 2.007 34.525 32.600 -0.136 0.000 1.662 116 M HN 0.644 nan 8.290 nan 0.000 0.440 117 F N 6.144 126.032 119.950 -0.104 0.000 2.574 117 F HA 0.617 5.135 4.527 -0.016 0.000 0.313 117 F C -1.718 174.104 175.800 0.036 0.000 1.130 117 F CA -1.205 56.804 58.000 0.015 0.000 0.936 117 F CB 1.486 40.592 39.000 0.176 0.000 1.219 117 F HN 0.497 nan 8.300 nan 0.000 0.445 118 I N 7.648 128.017 120.570 -0.335 0.000 2.862 118 I HA 0.227 4.390 4.170 -0.011 0.000 0.285 118 I C -2.564 173.290 176.117 -0.438 0.000 1.339 118 I CA -1.513 59.597 61.300 -0.317 0.000 1.002 118 I CB 0.996 38.904 38.000 -0.153 0.000 1.618 118 I HN 0.277 nan 8.210 nan 0.000 0.593 119 P HA 0.224 nan 4.420 nan 0.000 0.276 119 P C -0.181 177.018 177.300 -0.168 0.000 1.235 119 P CA 0.012 62.840 63.100 -0.454 0.000 0.772 119 P CB 1.532 32.931 31.700 -0.500 0.000 0.871 120 A N 4.190 126.942 122.820 -0.113 0.000 2.327 120 A HA 0.408 4.722 4.320 -0.011 0.000 0.283 120 A C 0.005 177.499 177.584 -0.151 0.000 1.127 120 A CA -0.229 51.777 52.037 -0.052 0.000 0.810 120 A CB 0.321 19.315 19.000 -0.010 0.000 1.066 120 A HN 0.605 nan 8.150 nan 0.000 0.492 121 Q N 0.557 120.167 119.800 -0.316 0.000 2.345 121 Q HA 0.395 4.728 4.340 -0.011 0.000 0.275 121 Q C -0.905 174.847 176.000 -0.413 0.000 1.063 121 Q CA -0.698 54.878 55.803 -0.378 0.000 0.819 121 Q CB 2.920 31.368 28.738 -0.482 0.000 1.356 121 Q HN 0.780 nan 8.270 nan 0.000 0.418 122 R N 2.175 122.558 120.500 -0.195 0.000 2.294 122 R HA 0.522 4.856 4.340 -0.011 0.000 0.319 122 R C -1.569 174.723 176.300 -0.013 0.000 0.984 122 R CA -0.566 55.474 56.100 -0.100 0.000 0.861 122 R CB 0.732 31.007 30.300 -0.041 0.000 1.104 122 R HN 0.498 nan 8.270 nan 0.000 0.451 123 L N 2.846 124.125 121.223 0.093 0.000 2.381 123 L HA 0.409 4.743 4.340 -0.011 0.000 0.274 123 L C -1.144 175.872 176.870 0.243 0.000 0.988 123 L CA -0.018 54.949 54.840 0.210 0.000 0.824 123 L CB 2.312 44.613 42.059 0.404 0.000 1.263 123 L HN 0.496 nan 8.230 nan 0.000 0.410 124 S N 5.263 121.068 115.700 0.176 0.000 2.480 124 S HA 0.739 5.203 4.470 -0.011 0.000 0.286 124 S C -0.705 174.024 174.600 0.214 0.000 1.180 124 S CA -0.331 57.959 58.200 0.150 0.000 1.075 124 S CB 0.429 63.661 63.200 0.052 0.000 0.996 124 S HN 0.505 nan 8.310 nan 0.000 0.487 125 F N 0.145 120.100 119.950 0.008 0.000 2.650 125 F HA 0.704 5.222 4.527 -0.014 0.000 0.320 125 F C -0.863 174.935 175.800 -0.004 0.000 1.091 125 F CA -1.664 56.331 58.000 -0.008 0.000 0.962 125 F CB 0.988 39.975 39.000 -0.021 0.000 1.363 125 F HN 0.277 nan 8.300 nan 0.000 0.482 126 M N 3.102 122.681 119.600 -0.035 0.000 2.227 126 M HA 0.379 4.852 4.480 -0.011 0.000 0.349 126 M C -0.830 175.327 176.300 -0.238 0.000 1.443 126 M CA -0.062 55.164 55.300 -0.122 0.000 1.110 126 M CB 0.597 33.208 32.600 0.017 0.000 1.773 126 M HN 0.721 nan 8.290 nan 0.000 0.463 127 c N 3.748 122.158 118.600 -0.316 0.000 2.832 127 c HA 0.316 4.880 4.570 -0.011 0.000 0.383 127 c C -1.286 172.727 174.090 -0.128 0.000 1.046 127 c CA -0.958 55.221 56.329 -0.251 0.000 1.242 127 c CB 1.315 43.488 42.510 -0.562 0.000 1.693 127 c HN 0.889 nan 8.230 nan 0.000 0.497 128 D N 6.791 127.161 120.400 -0.049 0.000 2.365 128 D HA 0.364 4.998 4.640 -0.011 0.000 0.237 128 D C -1.203 175.079 176.300 -0.030 0.000 1.190 128 D CA -1.791 52.187 54.000 -0.036 0.000 0.867 128 D CB 1.436 42.222 40.800 -0.023 0.000 1.050 128 D HN 0.545 nan 8.370 nan 0.000 0.491 129 P HA 0.036 nan 4.420 nan 0.000 0.255 129 P C -0.160 177.085 177.300 -0.093 0.000 1.301 129 P CA -0.219 62.850 63.100 -0.051 0.000 0.817 129 P CB -0.155 31.544 31.700 -0.001 0.000 1.259 130 T N 0.712 115.227 114.554 -0.066 0.000 2.933 130 T HA 0.261 4.604 4.350 -0.011 0.000 0.306 130 T C 1.546 176.190 174.700 -0.093 0.000 1.045 130 T CA 1.545 63.609 62.100 -0.060 0.000 1.143 130 T CB -0.172 68.671 68.868 -0.042 0.000 1.003 130 T HN 0.383 nan 8.240 nan 0.000 0.540 131 G N 1.688 110.442 108.800 -0.076 0.000 2.195 131 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.246 131 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.246 131 G C 1.090 175.920 174.900 -0.116 0.000 0.984 131 G CA 0.268 45.314 45.100 -0.089 0.000 0.633 131 G HN 0.750 nan 8.290 nan 0.000 0.525 132 V N 1.963 121.795 119.914 -0.136 0.000 2.594 132 V HA -0.011 4.103 4.120 -0.011 0.000 0.253 132 V C 1.873 177.965 176.094 -0.004 0.000 1.069 132 V CA 2.769 64.989 62.300 -0.133 0.000 1.082 132 V CB -0.184 31.587 31.823 -0.087 0.000 0.680 132 V HN 0.669 nan 8.190 nan 0.000 0.469 133 D N 0.007 120.411 120.400 0.007 0.000 2.561 133 D HA 0.139 4.773 4.640 -0.011 0.000 0.232 133 D C 0.375 176.677 176.300 0.002 0.000 1.198 133 D CA 0.554 54.568 54.000 0.023 0.000 0.826 133 D CB -0.043 40.775 40.800 0.030 0.000 0.992 133 D HN 0.590 nan 8.370 nan 0.000 0.490 134 S N -1.825 113.867 115.700 -0.014 0.000 2.704 134 S HA 0.327 4.790 4.470 -0.011 0.000 0.296 134 S C 0.793 175.382 174.600 -0.018 0.000 1.138 134 S CA -0.846 57.343 58.200 -0.017 0.000 0.875 134 S CB 2.396 65.579 63.200 -0.027 0.000 1.151 134 S HN -0.019 nan 8.310 nan 0.000 0.500 135 E N 0.023 120.214 120.200 -0.015 0.000 2.204 135 E HA -0.132 4.211 4.350 -0.011 0.000 0.194 135 E C 0.985 177.572 176.600 -0.021 0.000 0.989 135 E CA 1.124 57.517 56.400 -0.013 0.000 0.824 135 E CB -0.020 29.675 29.700 -0.009 0.000 0.756 135 E HN 0.689 nan 8.360 nan 0.000 0.477 136 E N -0.401 119.780 120.200 -0.032 0.000 2.230 136 E HA 0.130 4.474 4.350 -0.011 0.000 0.192 136 E C 0.715 177.274 176.600 -0.068 0.000 0.987 136 E CA 0.667 57.042 56.400 -0.041 0.000 0.841 136 E CB 0.301 29.977 29.700 -0.040 0.000 0.783 136 E HN 0.375 nan 8.360 nan 0.000 0.481 137 G N 0.060 108.805 108.800 -0.090 0.000 2.782 137 G HA2 -0.013 3.941 3.960 -0.011 0.000 0.228 137 G HA3 -0.013 3.941 3.960 -0.011 0.000 0.228 137 G C -0.109 174.634 174.900 -0.261 0.000 1.372 137 G CA -0.603 44.396 45.100 -0.168 0.000 0.862 137 G HN 0.512 nan 8.290 nan 0.000 0.547 138 A N -1.092 121.414 122.820 -0.524 0.000 2.269 138 A HA 0.958 5.272 4.320 -0.011 0.000 0.319 138 A C 0.375 177.692 177.584 -0.444 0.000 1.110 138 A CA 0.660 52.361 52.037 -0.562 0.000 0.847 138 A CB 1.427 19.917 19.000 -0.850 0.000 1.161 138 A HN 1.711 nan 8.150 nan 0.000 0.497 139 T N 0.001 114.448 114.554 -0.178 0.000 2.921 139 T HA 0.561 4.904 4.350 -0.011 0.000 0.297 139 T C -1.031 173.746 174.700 0.128 0.000 1.013 139 T CA -0.207 61.902 62.100 0.016 0.000 0.990 139 T CB 0.851 69.723 68.868 0.006 0.000 1.023 139 T HN 0.787 nan 8.240 nan 0.000 0.447 140 c N 1.963 120.718 118.600 0.258 0.000 3.171 140 c HA 1.001 5.564 4.570 -0.011 0.000 0.308 140 c C -0.647 173.589 174.090 0.243 0.000 1.334 140 c CA -0.629 55.875 56.329 0.293 0.000 1.473 140 c CB 1.539 44.310 42.510 0.436 0.000 1.866 140 c HN 1.111 nan 8.230 nan 0.000 0.465 141 A N 0.636 123.606 122.820 0.249 0.000 2.520 141 A HA 0.872 5.186 4.320 -0.011 0.000 0.298 141 A C -1.582 176.020 177.584 0.029 0.000 1.051 141 A CA -0.453 51.633 52.037 0.082 0.000 0.690 141 A CB 1.654 20.688 19.000 0.056 0.000 1.281 141 A HN 1.585 nan 8.150 nan 0.000 0.402 142 V N 2.951 122.743 119.914 -0.203 0.000 2.711 142 V HA 0.662 4.775 4.120 -0.011 0.000 0.304 142 V C -0.987 174.930 176.094 -0.295 0.000 1.097 142 V CA -0.641 61.468 62.300 -0.319 0.000 0.906 142 V CB 1.916 33.264 31.823 -0.792 0.000 1.015 142 V HN 1.095 nan 8.190 nan 0.000 0.427 143 K N 5.379 125.648 120.400 -0.217 0.000 2.164 143 K HA 0.721 5.035 4.320 -0.011 0.000 0.258 143 K C -1.564 174.924 176.600 -0.187 0.000 0.951 143 K CA -0.530 55.704 56.287 -0.088 0.000 0.844 143 K CB 1.930 34.413 32.500 -0.029 0.000 1.099 143 K HN 0.440 nan 8.250 nan 0.000 0.435 144 F N 0.346 120.332 119.950 0.061 0.000 2.508 144 F HA 0.667 5.186 4.527 -0.014 0.000 0.325 144 F C 0.563 176.459 175.800 0.160 0.000 1.090 144 F CA -0.386 57.700 58.000 0.144 0.000 0.945 144 F CB 2.770 41.898 39.000 0.214 0.000 1.156 144 F HN 0.893 nan 8.300 nan 0.000 0.463 145 G N 0.208 109.215 108.800 0.345 0.000 2.506 145 G HA2 0.372 4.325 3.960 -0.011 0.000 0.292 145 G HA3 0.372 4.325 3.960 -0.011 0.000 0.292 145 G C -1.665 173.409 174.900 0.291 0.000 1.425 145 G CA -0.924 44.341 45.100 0.276 0.000 0.788 145 G HN 0.603 nan 8.290 nan 0.000 0.490 146 S N -0.200 115.670 115.700 0.284 0.000 2.537 146 S HA 0.087 4.550 4.470 -0.011 0.000 0.286 146 S C 1.090 175.901 174.600 0.351 0.000 1.299 146 S CA -0.074 58.325 58.200 0.331 0.000 1.067 146 S CB 0.182 63.602 63.200 0.367 0.000 0.864 146 S HN 0.570 nan 8.310 nan 0.000 0.494 147 W N 4.586 125.965 121.300 0.131 0.000 2.381 147 W HA -0.063 4.597 4.660 0.001 0.000 0.301 147 W C 1.421 177.987 176.519 0.079 0.000 1.205 147 W CA 1.777 59.149 57.345 0.045 0.000 1.285 147 W CB -0.100 29.359 29.460 -0.000 0.000 1.133 147 W HN 0.735 nan 8.180 nan 0.000 0.521 148 V N -3.037 116.989 119.914 0.187 0.000 3.528 148 V HA 0.237 4.351 4.120 -0.011 0.000 0.294 148 V C -0.789 175.220 176.094 -0.143 0.000 1.404 148 V CA -0.121 62.168 62.300 -0.018 0.000 1.065 148 V CB -0.958 30.757 31.823 -0.180 0.000 0.904 148 V HN -0.016 nan 8.190 nan 0.000 0.435 149 Y N 2.121 122.537 120.300 0.193 0.000 2.328 149 Y HA 0.714 5.257 4.550 -0.012 0.000 0.337 149 Y C 0.963 176.598 175.900 -0.442 0.000 0.966 149 Y CA -0.424 57.655 58.100 -0.035 0.000 1.136 149 Y CB 1.754 40.244 38.460 0.050 0.000 1.170 149 Y HN 0.277 nan 8.280 nan 0.000 0.470 150 S N 0.697 116.054 115.700 -0.572 0.000 2.634 150 S HA 0.273 4.736 4.470 -0.011 0.000 0.261 150 S C 1.590 176.029 174.600 -0.269 0.000 1.271 150 S CA -0.209 57.453 58.200 -0.897 0.000 0.985 150 S CB 0.902 63.804 63.200 -0.498 0.000 0.968 150 S HN 0.932 nan 8.310 nan 0.000 0.568 151 G N -0.390 108.290 108.800 -0.200 0.000 2.499 151 G HA2 -0.121 3.832 3.960 -0.011 0.000 0.221 151 G HA3 -0.121 3.832 3.960 -0.011 0.000 0.221 151 G C 0.738 175.516 174.900 -0.202 0.000 1.109 151 G CA 0.443 45.441 45.100 -0.170 0.000 0.749 151 G HN 0.649 nan 8.290 nan 0.000 0.568 152 F N -0.005 119.897 119.950 -0.080 0.000 2.710 152 F HA 0.228 4.748 4.527 -0.012 0.000 0.298 152 F C 2.503 178.282 175.800 -0.035 0.000 1.137 152 F CA 0.930 58.903 58.000 -0.044 0.000 1.444 152 F CB 0.385 39.366 39.000 -0.033 0.000 1.111 152 F HN 0.198 nan 8.300 nan 0.000 0.580 153 E N -0.628 119.644 120.200 0.119 0.000 2.288 153 E HA 0.291 4.634 4.350 -0.011 0.000 0.200 153 E C 0.145 176.721 176.600 -0.040 0.000 0.880 153 E CA 0.256 56.688 56.400 0.054 0.000 0.971 153 E CB 0.823 30.623 29.700 0.167 0.000 0.954 153 E HN 0.080 nan 8.360 nan 0.000 0.489 154 I N 1.594 122.160 120.570 -0.005 0.000 2.466 154 I HA 0.248 4.412 4.170 -0.011 0.000 0.289 154 I C -1.058 175.062 176.117 0.006 0.000 1.026 154 I CA -0.833 60.467 61.300 -0.001 0.000 1.078 154 I CB 1.840 39.875 38.000 0.058 0.000 1.249 154 I HN -0.027 nan 8.210 nan 0.000 0.429 155 D N 6.347 126.750 120.400 0.004 0.000 2.217 155 D HA 0.643 5.276 4.640 -0.011 0.000 0.248 155 D C -1.069 175.255 176.300 0.040 0.000 1.008 155 D CA -0.144 53.857 54.000 0.001 0.000 0.914 155 D CB 1.491 42.279 40.800 -0.021 0.000 1.182 155 D HN 0.280 nan 8.370 nan 0.000 0.451 156 L N 2.261 123.511 121.223 0.044 0.000 2.346 156 L HA 0.572 4.905 4.340 -0.011 0.000 0.274 156 L C 0.112 177.011 176.870 0.048 0.000 1.007 156 L CA -0.918 53.961 54.840 0.065 0.000 0.818 156 L CB 1.706 43.820 42.059 0.091 0.000 1.284 156 L HN 0.213 nan 8.230 nan 0.000 0.424 157 K N 1.119 121.550 120.400 0.051 0.000 2.482 157 K HA 0.658 4.971 4.320 -0.011 0.000 0.257 157 K C -0.779 175.843 176.600 0.037 0.000 0.969 157 K CA -0.621 55.688 56.287 0.036 0.000 0.842 157 K CB 2.767 35.284 32.500 0.028 0.000 1.359 157 K HN 0.741 nan 8.250 nan 0.000 0.441 158 T N -2.553 112.019 114.554 0.029 0.000 2.924 158 T HA 0.369 4.712 4.350 -0.011 0.000 0.291 158 T C 0.170 174.878 174.700 0.014 0.000 1.045 158 T CA -0.697 61.417 62.100 0.024 0.000 1.015 158 T CB 1.526 70.414 68.868 0.034 0.000 1.103 158 T HN 0.304 nan 8.240 nan 0.000 0.496 159 D N 0.402 120.807 120.400 0.008 0.000 2.271 159 D HA 0.132 4.765 4.640 -0.011 0.000 0.206 159 D C 0.781 177.085 176.300 0.007 0.000 0.967 159 D CA 0.943 54.946 54.000 0.005 0.000 0.867 159 D CB 0.530 41.330 40.800 0.000 0.000 0.960 159 D HN 0.672 nan 8.370 nan 0.000 0.509 160 T N 0.009 114.570 114.554 0.011 0.000 2.868 160 T HA 0.202 4.545 4.350 -0.011 0.000 0.306 160 T C -0.871 173.839 174.700 0.018 0.000 1.224 160 T CA -0.730 61.377 62.100 0.012 0.000 1.012 160 T CB 1.918 70.792 68.868 0.010 0.000 1.221 160 T HN -0.165 nan 8.240 nan 0.000 0.499 161 D N 1.523 121.932 120.400 0.014 0.000 2.339 161 D HA 0.081 4.715 4.640 -0.011 0.000 0.217 161 D C 0.130 176.436 176.300 0.010 0.000 1.050 161 D CA 0.111 54.120 54.000 0.015 0.000 0.856 161 D CB 0.234 41.040 40.800 0.010 0.000 0.922 161 D HN 0.291 nan 8.370 nan 0.000 0.518 162 Q N 1.010 120.816 119.800 0.010 0.000 2.296 162 Q HA 0.299 4.633 4.340 -0.011 0.000 0.257 162 Q C -0.166 175.840 176.000 0.010 0.000 0.942 162 Q CA -0.684 55.122 55.803 0.005 0.000 0.939 162 Q CB 2.229 30.970 28.738 0.004 0.000 1.198 162 Q HN 0.025 nan 8.270 nan 0.000 0.429 163 V N 2.676 122.591 119.914 0.002 0.000 2.655 163 V HA -0.066 4.048 4.120 -0.011 0.000 0.300 163 V C 0.602 176.698 176.094 0.003 0.000 1.044 163 V CA -0.076 62.228 62.300 0.008 0.000 1.095 163 V CB 0.767 32.576 31.823 -0.022 0.000 0.952 163 V HN 0.636 nan 8.190 nan 0.000 0.485 164 D N 4.195 124.599 120.400 0.007 0.000 2.358 164 D HA 0.129 4.762 4.640 -0.011 0.000 0.258 164 D C 0.468 176.774 176.300 0.010 0.000 1.223 164 D CA 0.272 54.275 54.000 0.005 0.000 0.886 164 D CB 0.864 41.661 40.800 -0.003 0.000 1.120 164 D HN 0.464 nan 8.370 nan 0.000 0.482 165 L N 2.856 124.094 121.223 0.025 0.000 2.728 165 L HA 0.014 4.347 4.340 -0.011 0.000 0.238 165 L C 2.112 179.040 176.870 0.096 0.000 1.143 165 L CA -0.070 54.804 54.840 0.057 0.000 0.937 165 L CB 0.096 42.156 42.059 0.002 0.000 1.225 165 L HN 0.330 nan 8.230 nan 0.000 0.507 166 S N -1.912 113.831 115.700 0.072 0.000 2.474 166 S HA -0.080 4.384 4.470 -0.011 0.000 0.235 166 S C 1.550 176.211 174.600 0.102 0.000 0.997 166 S CA 0.905 59.153 58.200 0.079 0.000 0.949 166 S CB -0.056 63.182 63.200 0.063 0.000 0.766 166 S HN 0.262 nan 8.310 nan 0.000 0.517 167 S N 0.192 115.958 115.700 0.110 0.000 2.575 167 S HA 0.340 4.803 4.470 -0.011 0.000 0.237 167 S C -0.337 174.348 174.600 0.142 0.000 0.975 167 S CA -0.734 57.538 58.200 0.121 0.000 0.960 167 S CB -0.224 63.048 63.200 0.121 0.000 0.822 167 S HN 0.644 nan 8.310 nan 0.000 0.472 168 Y N 2.487 122.825 120.300 0.063 0.000 2.442 168 Y HA 0.199 4.742 4.550 -0.011 0.000 0.330 168 Y C 0.041 176.027 175.900 0.143 0.000 1.129 168 Y CA -0.892 57.261 58.100 0.089 0.000 1.365 168 Y CB 0.157 38.655 38.460 0.062 0.000 1.233 168 Y HN 0.281 nan 8.280 nan 0.000 0.529 169 Y N 6.170 126.129 120.300 -0.569 0.000 2.650 169 Y HA 0.190 4.735 4.550 -0.009 0.000 0.331 169 Y C 0.916 176.730 175.900 -0.143 0.000 1.165 169 Y CA -0.350 57.559 58.100 -0.318 0.000 1.473 169 Y CB 0.558 38.806 38.460 -0.353 0.000 1.224 169 Y HN 0.788 nan 8.280 nan 0.000 0.533 170 A N 3.604 126.253 122.820 -0.286 0.000 2.067 170 A HA -0.053 4.260 4.320 -0.011 0.000 0.219 170 A C 1.534 178.853 177.584 -0.441 0.000 1.158 170 A CA 1.487 53.384 52.037 -0.233 0.000 0.661 170 A CB -0.268 18.667 19.000 -0.108 0.000 0.801 170 A HN 0.614 nan 8.150 nan 0.000 0.452 171 S N -0.196 114.857 115.700 -1.079 0.000 2.624 171 S HA 0.251 4.715 4.470 -0.011 0.000 0.246 171 S C 0.363 174.515 174.600 -0.747 0.000 1.072 171 S CA -0.157 57.559 58.200 -0.808 0.000 1.045 171 S CB 0.035 62.895 63.200 -0.567 0.000 0.851 171 S HN 0.465 nan 8.310 nan 0.000 0.480 172 S N 1.630 117.007 115.700 -0.539 0.000 2.584 172 S HA 0.157 4.620 4.470 -0.011 0.000 0.270 172 S C 1.415 175.997 174.600 -0.030 0.000 1.346 172 S CA -0.277 57.917 58.200 -0.010 0.000 1.018 172 S CB 0.441 63.713 63.200 0.120 0.000 0.899 172 S HN 0.184 nan 8.310 nan 0.000 0.542 173 K N 1.921 122.277 120.400 -0.074 0.000 2.209 173 K HA -0.020 4.293 4.320 -0.011 0.000 0.204 173 K C -0.311 176.008 176.600 -0.467 0.000 1.048 173 K CA 1.250 57.325 56.287 -0.353 0.000 0.940 173 K CB -0.291 31.839 32.500 -0.616 0.000 0.729 173 K HN 0.665 nan 8.250 nan 0.000 0.451 174 Y N 0.712 121.132 120.300 0.199 0.000 2.341 174 Y HA 0.249 4.792 4.550 -0.012 0.000 0.338 174 Y C 0.269 176.342 175.900 0.289 0.000 0.965 174 Y CA -1.114 57.142 58.100 0.260 0.000 1.108 174 Y CB 1.491 40.143 38.460 0.321 0.000 1.180 174 Y HN -0.073 nan 8.280 nan 0.000 0.458 175 E N 3.733 124.135 120.200 0.337 0.000 2.266 175 E HA 0.342 4.685 4.350 -0.011 0.000 0.277 175 E C -1.013 175.661 176.600 0.124 0.000 1.018 175 E CA -0.655 55.862 56.400 0.195 0.000 0.840 175 E CB 0.795 30.568 29.700 0.121 0.000 1.082 175 E HN 0.494 nan 8.360 nan 0.000 0.395 176 I N 6.494 127.006 120.570 -0.097 0.000 2.312 176 I HA 0.040 4.203 4.170 -0.011 0.000 0.291 176 I C 1.077 177.161 176.117 -0.055 0.000 1.031 176 I CA -0.050 61.163 61.300 -0.145 0.000 1.293 176 I CB 0.921 38.647 38.000 -0.457 0.000 1.403 176 I HN 0.818 nan 8.210 nan 0.000 0.484 177 L N 4.463 125.694 121.223 0.013 0.000 2.127 177 L HA 0.017 4.350 4.340 -0.011 0.000 0.203 177 L C 0.714 177.578 176.870 -0.009 0.000 1.080 177 L CA 0.742 55.585 54.840 0.005 0.000 0.768 177 L CB -0.217 41.851 42.059 0.015 0.000 0.924 177 L HN 0.778 nan 8.230 nan 0.000 0.444 178 S N -1.467 114.231 115.700 -0.004 0.000 2.567 178 S HA 0.769 5.232 4.470 -0.011 0.000 0.270 178 S C -1.045 173.544 174.600 -0.018 0.000 1.152 178 S CA -0.494 57.697 58.200 -0.015 0.000 0.835 178 S CB 2.389 65.586 63.200 -0.005 0.000 1.115 178 S HN 0.096 nan 8.310 nan 0.000 0.459 179 A N 1.370 124.170 122.820 -0.032 0.000 2.466 179 A HA 0.824 5.138 4.320 -0.011 0.000 0.284 179 A C -0.260 177.302 177.584 -0.037 0.000 1.049 179 A CA -0.254 51.757 52.037 -0.044 0.000 0.760 179 A CB 0.961 19.918 19.000 -0.070 0.000 1.274 179 A HN 1.722 nan 8.150 nan 0.000 0.412 180 T N -0.154 114.377 114.554 -0.038 0.000 2.930 180 T HA 0.786 5.129 4.350 -0.011 0.000 0.290 180 T C -0.743 173.933 174.700 -0.041 0.000 1.052 180 T CA -0.680 61.404 62.100 -0.027 0.000 1.017 180 T CB 1.659 70.519 68.868 -0.014 0.000 1.137 180 T HN 0.927 nan 8.240 nan 0.000 0.511 181 Q N 0.564 120.356 119.800 -0.013 0.000 2.275 181 Q HA 0.623 4.956 4.340 -0.011 0.000 0.266 181 Q C -1.517 174.497 176.000 0.025 0.000 1.002 181 Q CA -0.914 54.890 55.803 0.002 0.000 0.761 181 Q CB 1.850 30.626 28.738 0.063 0.000 1.255 181 Q HN 0.626 nan 8.270 nan 0.000 0.446 182 T N 1.815 116.383 114.554 0.024 0.000 2.879 182 T HA 0.381 4.724 4.350 -0.011 0.000 0.290 182 T C -0.745 173.978 174.700 0.038 0.000 0.993 182 T CA -0.744 61.371 62.100 0.025 0.000 0.975 182 T CB 1.636 70.511 68.868 0.011 0.000 0.981 182 T HN 0.546 nan 8.240 nan 0.000 0.439 183 R N 2.571 123.094 120.500 0.038 0.000 2.442 183 R HA 0.296 4.629 4.340 -0.011 0.000 0.291 183 R C -0.454 175.862 176.300 0.026 0.000 1.069 183 R CA 0.167 56.291 56.100 0.042 0.000 1.022 183 R CB 0.459 30.779 30.300 0.033 0.000 0.976 183 R HN 0.653 nan 8.270 nan 0.000 0.443 184 Q N 2.026 121.845 119.800 0.032 0.000 2.495 184 Q HA 0.489 4.823 4.340 -0.011 0.000 0.287 184 Q C -1.539 174.471 176.000 0.016 0.000 1.078 184 Q CA -1.145 54.666 55.803 0.014 0.000 0.793 184 Q CB 3.042 31.785 28.738 0.008 0.000 1.459 184 Q HN 0.355 nan 8.270 nan 0.000 0.422 185 V N 1.576 121.484 119.914 -0.011 0.000 2.525 185 V HA 0.448 4.562 4.120 -0.011 0.000 0.299 185 V C -0.837 175.215 176.094 -0.069 0.000 1.034 185 V CA -0.606 61.677 62.300 -0.029 0.000 0.863 185 V CB 1.621 33.409 31.823 -0.060 0.000 0.999 185 V HN 0.700 nan 8.190 nan 0.000 0.423 186 Q N 2.516 122.277 119.800 -0.066 0.000 2.456 186 Q HA 0.552 4.886 4.340 -0.011 0.000 0.284 186 Q C -1.414 174.434 176.000 -0.253 0.000 1.061 186 Q CA -0.954 54.737 55.803 -0.188 0.000 0.799 186 Q CB 2.996 31.583 28.738 -0.252 0.000 1.445 186 Q HN 0.713 nan 8.270 nan 0.000 0.411 187 H N 0.379 119.306 119.070 -0.237 0.000 2.483 187 H HA 0.406 4.955 4.556 -0.011 0.000 0.338 187 H C -1.092 173.919 175.328 -0.527 0.000 1.152 187 H CA 0.149 56.102 56.048 -0.158 0.000 1.264 187 H CB 0.840 30.556 29.762 -0.077 0.000 1.510 187 H HN 0.489 nan 8.280 nan 0.000 0.530 188 Y N -0.571 119.784 120.300 0.091 0.000 2.499 188 Y HA 0.025 4.570 4.550 -0.010 0.000 0.347 188 Y C 1.630 177.520 175.900 -0.017 0.000 0.987 188 Y CA -0.674 57.398 58.100 -0.047 0.000 1.044 188 Y CB 1.771 40.082 38.460 -0.249 0.000 1.245 188 Y HN 0.627 nan 8.280 nan 0.000 0.461 189 S N -0.702 115.051 115.700 0.088 0.000 2.387 189 S HA -0.283 4.180 4.470 -0.011 0.000 0.230 189 S C 1.937 176.562 174.600 0.042 0.000 1.035 189 S CA 1.651 59.877 58.200 0.044 0.000 1.014 189 S CB -1.245 61.975 63.200 0.032 0.000 0.836 189 S HN 0.927 nan 8.310 nan 0.000 0.466 190 C N 0.719 120.041 119.300 0.036 0.000 2.411 190 C HA 0.265 4.719 4.460 -0.011 0.000 0.279 190 C C 1.231 176.251 174.990 0.050 0.000 1.288 190 C CA -0.938 58.090 59.018 0.017 0.000 1.764 190 C CB -2.048 25.668 27.740 -0.039 0.000 1.974 190 C HN 0.661 nan 8.230 nan 0.000 0.498 191 C N 0.000 119.360 119.300 0.100 0.000 2.698 191 C HA 0.521 4.974 4.460 -0.011 0.000 0.309 191 C C -1.422 173.680 174.990 0.186 0.000 1.186 191 C CA -0.574 58.538 59.018 0.158 0.000 1.474 191 C CB 1.504 29.407 27.740 0.272 0.000 2.020 191 C HN 0.218 nan 8.230 nan 0.000 0.474 192 P HA -0.026 nan 4.420 nan 0.000 0.220 192 P C 0.146 177.621 177.300 0.291 0.000 1.152 192 P CA 1.253 64.438 63.100 0.141 0.000 0.812 192 P CB 0.113 31.853 31.700 0.068 0.000 0.792 193 E N 1.160 121.541 120.200 0.302 0.000 2.249 193 E HA 0.285 4.628 4.350 -0.011 0.000 0.280 193 E C -2.636 174.191 176.600 0.378 0.000 1.016 193 E CA -2.974 53.643 56.400 0.361 0.000 0.830 193 E CB 0.238 30.102 29.700 0.273 0.000 1.081 193 E HN 0.111 nan 8.360 nan 0.000 0.395 194 P HA 0.162 nan 4.420 nan 0.000 0.274 194 P C -1.030 176.375 177.300 0.174 0.000 1.231 194 P CA -0.118 62.996 63.100 0.023 0.000 0.790 194 P CB 0.328 31.817 31.700 -0.351 0.000 0.951 195 Y N 0.329 120.690 120.300 0.103 0.000 2.487 195 Y HA 0.371 4.914 4.550 -0.012 0.000 0.337 195 Y C 0.764 176.709 175.900 0.075 0.000 1.076 195 Y CA -1.263 56.893 58.100 0.094 0.000 1.115 195 Y CB 1.400 39.874 38.460 0.024 0.000 1.235 195 Y HN 0.095 nan 8.280 nan 0.000 0.468 196 I N 2.383 123.053 120.570 0.165 0.000 2.385 196 I HA 0.221 4.384 4.170 -0.011 0.000 0.294 196 I C -0.494 175.714 176.117 0.151 0.000 0.988 196 I CA -0.690 60.678 61.300 0.114 0.000 1.265 196 I CB 0.878 38.914 38.000 0.059 0.000 1.388 196 I HN 0.684 nan 8.210 nan 0.000 0.480 197 D N 4.058 124.535 120.400 0.129 0.000 2.547 197 D HA 0.573 5.206 4.640 -0.011 0.000 0.231 197 D C -1.230 175.151 176.300 0.136 0.000 1.099 197 D CA -0.632 53.455 54.000 0.145 0.000 0.901 197 D CB 2.047 42.919 40.800 0.119 0.000 1.478 197 D HN 0.129 nan 8.370 nan 0.000 0.471 198 V N 1.468 121.498 119.914 0.193 0.000 2.357 198 V HA 0.405 4.519 4.120 -0.011 0.000 0.284 198 V C -0.482 175.718 176.094 0.177 0.000 1.018 198 V CA -0.848 61.560 62.300 0.180 0.000 0.841 198 V CB 0.830 32.792 31.823 0.232 0.000 0.991 198 V HN 0.615 nan 8.190 nan 0.000 0.437 199 N N 4.089 122.839 118.700 0.082 0.000 2.426 199 N HA 0.376 5.109 4.740 -0.011 0.000 0.257 199 N C -0.901 174.590 175.510 -0.031 0.000 1.002 199 N CA -0.421 52.646 53.050 0.029 0.000 0.942 199 N CB 1.329 39.821 38.487 0.007 0.000 1.112 199 N HN 0.577 nan 8.380 nan 0.000 0.499 200 L N 5.373 126.539 121.223 -0.095 0.000 2.261 200 L HA 0.463 4.797 4.340 -0.011 0.000 0.289 200 L C -1.221 175.565 176.870 -0.140 0.000 1.059 200 L CA -0.453 54.264 54.840 -0.205 0.000 0.816 200 L CB 0.741 42.549 42.059 -0.419 0.000 1.191 200 L HN 0.287 nan 8.230 nan 0.000 0.431 201 V N 6.500 126.365 119.914 -0.081 0.000 2.334 201 V HA 0.430 4.543 4.120 -0.011 0.000 0.281 201 V C -0.211 175.882 176.094 -0.003 0.000 1.016 201 V CA -0.600 61.687 62.300 -0.022 0.000 0.832 201 V CB 1.554 33.377 31.823 -0.002 0.000 0.999 201 V HN 0.502 nan 8.190 nan 0.000 0.439 202 V N 5.136 125.079 119.914 0.048 0.000 2.435 202 V HA 0.512 4.626 4.120 -0.011 0.000 0.290 202 V C -0.067 176.178 176.094 0.252 0.000 1.030 202 V CA -0.919 61.438 62.300 0.096 0.000 0.881 202 V CB 1.785 33.630 31.823 0.036 0.000 0.983 202 V HN 0.769 nan 8.190 nan 0.000 0.445 203 K N 4.780 125.308 120.400 0.212 0.000 2.358 203 K HA 0.742 5.055 4.320 -0.011 0.000 0.260 203 K C -1.174 175.577 176.600 0.252 0.000 0.956 203 K CA -0.340 56.058 56.287 0.185 0.000 0.834 203 K CB 1.518 34.053 32.500 0.059 0.000 1.102 203 K HN 0.675 nan 8.250 nan 0.000 0.431 204 F N 0.409 120.355 119.950 -0.005 0.000 2.645 204 F HA 0.643 5.164 4.527 -0.009 0.000 0.310 204 F C -1.029 174.803 175.800 0.053 0.000 1.102 204 F CA -1.268 56.742 58.000 0.017 0.000 0.952 204 F CB 1.308 40.322 39.000 0.025 0.000 1.326 204 F HN 0.392 nan 8.300 nan 0.000 0.456 205 R N 0.381 120.972 120.500 0.152 0.000 2.799 205 R HA 0.521 4.854 4.340 -0.011 0.000 0.270 205 R C -1.510 174.964 176.300 0.290 0.000 1.010 205 R CA -1.012 55.151 56.100 0.104 0.000 0.916 205 R CB 1.807 32.125 30.300 0.030 0.000 1.228 205 R HN 0.784 nan 8.270 nan 0.000 0.469 206 E N 1.514 121.863 120.200 0.249 0.000 2.414 206 E HA -0.011 4.332 4.350 -0.011 0.000 0.263 206 E C -0.381 176.264 176.600 0.075 0.000 1.000 206 E CA -0.027 56.476 56.400 0.171 0.000 0.914 206 E CB 0.717 30.481 29.700 0.107 0.000 0.948 206 E HN 0.250 nan 8.360 nan 0.000 0.444 207 R N 2.339 122.848 120.500 0.015 0.000 2.585 207 R HA -0.010 4.323 4.340 -0.011 0.000 0.275 207 R C 0.013 176.313 176.300 0.001 0.000 1.018 207 R CA 0.632 56.738 56.100 0.009 0.000 1.072 207 R CB 0.418 30.701 30.300 -0.028 0.000 0.953 207 R HN 0.393 nan 8.270 nan 0.000 0.419 208 R N 0.000 120.504 120.500 0.007 0.000 2.786 208 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 208 R CA 0.000 56.102 56.100 0.003 0.000 0.921 208 R CB 0.000 30.304 30.300 0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535