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 2e5l_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 R N 0.867 121.370 120.500 0.006 0.000 2.350 3 R HA 0.201 4.541 4.340 0.000 0.000 0.199 3 R C 1.718 178.023 176.300 0.008 0.000 0.876 3 R CA 0.532 56.636 56.100 0.008 0.000 1.062 3 R CB 0.244 30.547 30.300 0.005 0.000 1.263 3 R HN 0.770 nan 8.270 nan 0.000 0.641 4 R N -0.241 120.263 120.500 0.007 0.000 2.066 4 R HA 0.163 4.503 4.340 0.000 0.000 0.224 4 R C 0.771 177.076 176.300 0.009 0.000 1.122 4 R CA 0.829 56.933 56.100 0.007 0.000 0.974 4 R CB 0.254 30.557 30.300 0.005 0.000 0.871 4 R HN -0.050 nan 8.270 nan 0.000 0.435 5 R N -0.497 120.008 120.500 0.008 0.000 2.950 5 R HA 0.361 4.701 4.340 0.000 0.000 0.253 5 R C 0.700 177.006 176.300 0.009 0.000 1.168 5 R CA -0.838 55.267 56.100 0.009 0.000 1.014 5 R CB 1.034 31.337 30.300 0.006 0.000 1.228 5 R HN -0.068 nan 8.270 nan 0.000 0.487 6 R N 0.466 120.971 120.500 0.009 0.000 2.235 6 R HA 0.070 4.410 4.340 0.000 0.000 0.213 6 R C -0.318 175.983 176.300 0.002 0.000 1.059 6 R CA 1.025 57.129 56.100 0.007 0.000 0.997 6 R CB 0.050 30.354 30.300 0.006 0.000 0.884 6 R HN 0.753 nan 8.270 nan 0.000 0.462 7 A N 1.934 124.754 122.820 0.001 0.000 2.012 7 A HA -0.129 4.191 4.320 0.000 0.000 0.504 7 A C -0.475 177.107 177.584 -0.004 0.000 0.596 7 A CA 0.016 52.052 52.037 -0.002 0.000 0.413 7 A CB -0.573 18.425 19.000 -0.003 0.000 2.918 7 A HN 0.274 nan 8.150 nan 0.000 0.406 8 E N 0.787 120.985 120.200 -0.003 0.000 2.442 8 E HA 0.251 4.601 4.350 0.000 0.000 0.262 8 E C 0.570 177.167 176.600 -0.006 0.000 1.004 8 E CA 0.115 56.513 56.400 -0.004 0.000 0.928 8 E CB 0.683 30.381 29.700 -0.003 0.000 0.937 8 E HN 0.723 nan 8.360 nan 0.000 0.446 9 V N 4.208 124.118 119.914 -0.007 0.000 2.546 9 V HA 0.155 4.275 4.120 0.000 0.000 0.284 9 V C 0.938 177.027 176.094 -0.007 0.000 1.050 9 V CA -0.471 61.824 62.300 -0.009 0.000 0.981 9 V CB 0.872 32.689 31.823 -0.011 0.000 0.990 9 V HN 0.480 nan 8.190 nan 0.000 0.474 10 R N 3.602 124.097 120.500 -0.008 0.000 2.446 10 R HA 0.121 4.461 4.340 0.000 0.000 0.314 10 R C -0.101 176.197 176.300 -0.004 0.000 1.003 10 R CA 0.024 56.120 56.100 -0.007 0.000 1.018 10 R CB 0.201 30.495 30.300 -0.009 0.000 0.945 10 R HN 0.680 nan 8.270 nan 0.000 0.419 11 Q N 2.727 122.526 119.800 -0.002 0.000 2.286 11 Q HA 0.188 4.528 4.340 0.000 0.000 0.257 11 Q C -0.597 175.404 176.000 0.002 0.000 0.941 11 Q CA -0.447 55.356 55.803 0.001 0.000 0.912 11 Q CB 1.010 29.749 28.738 0.003 0.000 1.192 11 Q HN 0.242 nan 8.270 nan 0.000 0.410 12 L N 1.400 122.625 121.223 0.004 0.000 2.365 12 L HA 0.319 4.659 4.340 0.000 0.000 0.267 12 L C 0.008 176.883 176.870 0.009 0.000 1.033 12 L CA -0.748 54.094 54.840 0.004 0.000 0.802 12 L CB 0.526 42.588 42.059 0.004 0.000 1.267 12 L HN 0.402 nan 8.230 nan 0.000 0.457 13 Q N 2.415 122.220 119.800 0.008 0.000 2.274 13 Q HA 0.376 4.716 4.340 0.000 0.000 0.256 13 Q C -2.159 173.854 176.000 0.021 0.000 0.927 13 Q CA -1.932 53.879 55.803 0.014 0.000 0.939 13 Q CB 1.128 29.873 28.738 0.012 0.000 1.201 13 Q HN 0.360 nan 8.270 nan 0.000 0.426 14 P HA -0.085 nan 4.420 nan 0.000 0.273 14 P C -0.303 177.029 177.300 0.053 0.000 1.258 14 P CA -0.205 62.921 63.100 0.044 0.000 0.802 14 P CB 0.716 32.444 31.700 0.047 0.000 1.040 15 D N -0.867 119.582 120.400 0.081 0.000 2.313 15 D HA 0.058 4.698 4.640 0.000 0.000 0.247 15 D C 1.280 177.635 176.300 0.092 0.000 1.094 15 D CA -0.369 53.697 54.000 0.110 0.000 0.925 15 D CB 0.373 41.287 40.800 0.189 0.000 1.188 15 D HN 0.007 nan 8.370 nan 0.000 0.430 16 L N 2.780 124.055 121.223 0.086 0.000 2.240 16 L HA -0.010 4.330 4.340 0.000 0.000 0.211 16 L C 1.750 178.612 176.870 -0.014 0.000 1.106 16 L CA 0.575 55.438 54.840 0.038 0.000 0.793 16 L CB -1.188 40.896 42.059 0.042 0.000 0.927 16 L HN 0.358 nan 8.230 nan 0.000 0.446 17 V N -1.238 118.654 119.914 -0.036 0.000 2.403 17 V HA -0.153 3.967 4.120 0.000 0.000 0.228 17 V C 2.247 178.239 176.094 -0.171 0.000 1.082 17 V CA 0.896 63.065 62.300 -0.219 0.000 1.073 17 V CB -0.824 30.715 31.823 -0.472 0.000 0.696 17 V HN 0.104 nan 8.190 nan 0.000 0.485 18 Y N 1.126 121.452 120.300 0.044 0.000 2.184 18 Y HA 0.261 4.811 4.550 0.000 0.000 0.290 18 Y C 2.126 178.054 175.900 0.047 0.000 1.129 18 Y CA 1.317 59.449 58.100 0.053 0.000 1.144 18 Y CB -0.453 38.063 38.460 0.093 0.000 0.995 18 Y HN 0.492 nan 8.280 nan 0.000 0.513 19 G N -0.454 108.478 108.800 0.220 0.000 2.179 19 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 19 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 19 G C -0.524 174.447 174.900 0.118 0.000 0.990 19 G CA 0.001 45.180 45.100 0.131 0.000 0.646 19 G HN 0.343 nan 8.290 nan 0.000 0.517 20 D N 0.387 120.873 120.400 0.144 0.000 2.249 20 D HA 0.491 5.131 4.640 0.000 0.000 0.246 20 D C 1.902 178.253 176.300 0.086 0.000 1.114 20 D CA 0.338 54.401 54.000 0.105 0.000 0.854 20 D CB 1.622 42.487 40.800 0.108 0.000 1.132 20 D HN 0.543 nan 8.370 nan 0.000 0.461 21 V N 2.636 122.590 119.914 0.068 0.000 2.913 21 V HA -0.102 4.018 4.120 0.000 0.000 0.260 21 V C 1.956 178.090 176.094 0.065 0.000 1.098 21 V CA 0.717 63.048 62.300 0.052 0.000 1.121 21 V CB -0.743 31.104 31.823 0.039 0.000 0.714 21 V HN 0.519 nan 8.190 nan 0.000 0.487 22 L N 0.507 121.789 121.223 0.100 0.000 2.131 22 L HA -0.031 4.309 4.340 0.000 0.000 0.210 22 L C 2.367 179.374 176.870 0.228 0.000 1.092 22 L CA 1.865 56.802 54.840 0.162 0.000 0.759 22 L CB -0.602 41.571 42.059 0.189 0.000 0.903 22 L HN 0.201 nan 8.230 nan 0.000 0.435 23 V N -0.671 119.301 119.914 0.096 0.000 2.223 23 V HA -0.320 3.800 4.120 0.000 0.000 0.244 23 V C 2.455 178.449 176.094 -0.166 0.000 1.045 23 V CA 2.333 64.523 62.300 -0.183 0.000 1.000 23 V CB -1.429 30.285 31.823 -0.181 0.000 0.635 23 V HN 0.527 nan 8.190 nan 0.000 0.445 24 T N 0.740 115.248 114.554 -0.076 0.000 2.685 24 T HA -0.292 4.058 4.350 0.000 0.000 0.268 24 T C 2.023 176.702 174.700 -0.036 0.000 1.034 24 T CA 1.955 64.017 62.100 -0.063 0.000 1.149 24 T CB -0.604 68.255 68.868 -0.016 0.000 0.860 24 T HN 0.597 nan 8.240 nan 0.000 0.449 25 A N 1.155 123.993 122.820 0.030 0.000 1.858 25 A HA -0.039 4.281 4.320 0.000 0.000 0.216 25 A C 2.022 179.667 177.584 0.101 0.000 1.190 25 A CA 1.488 53.562 52.037 0.060 0.000 0.617 25 A CB -1.078 17.977 19.000 0.092 0.000 0.827 25 A HN 0.409 nan 8.150 nan 0.000 0.443 26 F N 1.016 120.963 119.950 -0.004 0.000 2.065 26 F HA -0.219 4.308 4.527 0.000 0.000 0.298 26 F C 2.122 177.877 175.800 -0.075 0.000 1.112 26 F CA 1.672 59.689 58.000 0.029 0.000 1.212 26 F CB -0.474 38.635 39.000 0.182 0.000 0.975 26 F HN 0.215 nan 8.300 nan 0.000 0.476 27 I N -0.031 120.401 120.570 -0.231 0.000 2.127 27 I HA -0.401 3.769 4.170 0.000 0.000 0.241 27 I C 2.269 178.251 176.117 -0.226 0.000 1.075 27 I CA 1.611 62.727 61.300 -0.307 0.000 1.334 27 I CB -0.966 36.855 38.000 -0.300 0.000 1.040 27 I HN 0.170 nan 8.210 nan 0.000 0.405 28 N N 1.209 119.820 118.700 -0.149 0.000 2.096 28 N HA -0.214 4.526 4.740 0.000 0.000 0.195 28 N C 1.705 177.141 175.510 -0.122 0.000 1.017 28 N CA 1.444 54.429 53.050 -0.108 0.000 0.870 28 N CB -0.238 38.209 38.487 -0.067 0.000 1.024 28 N HN 0.327 nan 8.380 nan 0.000 0.434 29 K N 0.522 120.828 120.400 -0.156 0.000 2.288 29 K HA 0.071 4.391 4.320 0.000 0.000 0.201 29 K C 2.032 178.512 176.600 -0.200 0.000 1.048 29 K CA 0.324 56.514 56.287 -0.161 0.000 0.956 29 K CB -0.002 32.409 32.500 -0.148 0.000 0.746 29 K HN 0.366 nan 8.250 nan 0.000 0.461 30 I N 0.485 120.897 120.570 -0.265 0.000 2.400 30 I HA -0.029 4.141 4.170 0.000 0.000 0.248 30 I C 1.445 177.480 176.117 -0.136 0.000 1.109 30 I CA -0.082 61.086 61.300 -0.220 0.000 1.425 30 I CB -0.106 37.739 38.000 -0.260 0.000 1.094 30 I HN 0.085 nan 8.210 nan 0.000 0.425 31 M N 4.033 123.556 119.600 -0.129 0.000 2.336 31 M HA -0.045 4.435 4.480 0.000 0.000 0.371 31 M C 0.184 176.443 176.300 -0.069 0.000 1.542 31 M CA 0.884 56.129 55.300 -0.091 0.000 0.959 31 M CB 0.067 32.616 32.600 -0.085 0.000 2.033 31 M HN 0.198 nan 8.290 nan 0.000 0.472 32 R N 3.585 124.052 120.500 -0.054 0.000 2.778 32 R HA 0.445 4.785 4.340 0.000 0.000 0.277 32 R C -0.682 175.597 176.300 -0.034 0.000 0.977 32 R CA -0.831 55.245 56.100 -0.042 0.000 0.950 32 R CB 0.818 31.097 30.300 -0.035 0.000 1.165 32 R HN 0.752 nan 8.270 nan 0.000 0.474 33 D N 1.093 121.476 120.400 -0.028 0.000 2.701 33 D HA -0.196 4.444 4.640 0.000 0.000 0.235 33 D C 0.834 177.119 176.300 -0.025 0.000 1.155 33 D CA 1.705 55.691 54.000 -0.023 0.000 0.649 33 D CB -1.276 39.512 40.800 -0.019 0.000 1.050 33 D HN 1.112 nan 8.370 nan 0.000 0.425 34 G N 0.095 108.877 108.800 -0.030 0.000 2.309 34 G HA2 -0.402 3.558 3.960 0.000 0.000 0.286 34 G HA3 -0.402 3.558 3.960 0.000 0.000 0.286 34 G C 0.320 175.202 174.900 -0.030 0.000 1.002 34 G CA 0.894 45.976 45.100 -0.030 0.000 0.786 34 G HN 0.529 nan 8.290 nan 0.000 0.511 35 K N 0.029 120.410 120.400 -0.032 0.000 2.142 35 K HA 0.250 4.570 4.320 0.000 0.000 0.250 35 K C 1.269 177.844 176.600 -0.041 0.000 1.148 35 K CA -0.155 56.114 56.287 -0.030 0.000 1.040 35 K CB 0.711 33.195 32.500 -0.027 0.000 1.569 35 K HN 0.277 nan 8.250 nan 0.000 0.361 36 K N 1.697 122.072 120.400 -0.040 0.000 2.418 36 K HA -0.053 4.267 4.320 0.000 0.000 0.195 36 K C 1.448 178.017 176.600 -0.050 0.000 1.035 36 K CA 0.476 56.731 56.287 -0.053 0.000 1.003 36 K CB 0.210 32.682 32.500 -0.046 0.000 0.793 36 K HN 0.403 nan 8.250 nan 0.000 0.494 37 N N 0.583 119.265 118.700 -0.031 0.000 2.354 37 N HA -0.126 4.614 4.740 0.000 0.000 0.179 37 N C 1.752 177.248 175.510 -0.023 0.000 1.021 37 N CA 0.478 53.517 53.050 -0.017 0.000 0.887 37 N CB 0.207 38.692 38.487 -0.003 0.000 0.974 37 N HN 0.145 nan 8.380 nan 0.000 0.437 38 L N 1.433 122.637 121.223 -0.032 0.000 2.071 38 L HA 0.188 4.528 4.340 0.000 0.000 0.201 38 L C 2.426 179.262 176.870 -0.056 0.000 1.076 38 L CA 1.642 56.464 54.840 -0.031 0.000 0.755 38 L CB -1.025 41.018 42.059 -0.026 0.000 0.915 38 L HN 0.077 nan 8.230 nan 0.000 0.445 39 A N -0.064 122.712 122.820 -0.073 0.000 2.009 39 A HA -0.286 4.034 4.320 0.000 0.000 0.222 39 A C 2.394 179.888 177.584 -0.151 0.000 1.175 39 A CA 2.324 54.299 52.037 -0.104 0.000 0.651 39 A CB -1.300 17.630 19.000 -0.118 0.000 0.815 39 A HN 0.660 nan 8.150 nan 0.000 0.459 40 A N -0.789 121.920 122.820 -0.185 0.000 1.873 40 A HA -0.105 4.215 4.320 0.000 0.000 0.215 40 A C 2.233 179.554 177.584 -0.439 0.000 1.186 40 A CA 1.402 53.215 52.037 -0.374 0.000 0.616 40 A CB -0.467 18.373 19.000 -0.267 0.000 0.823 40 A HN 0.530 nan 8.150 nan 0.000 0.442 41 R N -0.348 120.066 120.500 -0.144 0.000 2.091 41 R HA -0.133 4.207 4.340 0.000 0.000 0.238 41 R C 2.018 178.325 176.300 0.011 0.000 1.136 41 R CA 1.740 57.842 56.100 0.003 0.000 0.959 41 R CB -0.608 29.717 30.300 0.042 0.000 0.856 41 R HN 0.632 nan 8.270 nan 0.000 0.437 42 I N -0.150 120.411 120.570 -0.014 0.000 2.151 42 I HA -0.345 3.825 4.170 0.000 0.000 0.243 42 I C 2.264 178.432 176.117 0.085 0.000 1.080 42 I CA 1.517 62.833 61.300 0.026 0.000 1.339 42 I CB -0.485 37.519 38.000 0.006 0.000 1.039 42 I HN 0.125 nan 8.210 nan 0.000 0.409 43 F N 1.272 121.149 119.950 -0.121 0.000 2.102 43 F HA -0.243 4.284 4.527 0.000 0.000 0.298 43 F C 2.472 178.334 175.800 0.104 0.000 1.105 43 F CA 1.390 59.363 58.000 -0.044 0.000 1.239 43 F CB -0.689 38.209 39.000 -0.169 0.000 0.991 43 F HN -0.032 nan 8.300 nan 0.000 0.474 44 Y N 0.542 120.935 120.300 0.154 0.000 2.014 44 Y HA -0.327 4.223 4.550 0.000 0.000 0.270 44 Y C 2.572 178.438 175.900 -0.056 0.000 1.145 44 Y CA 0.808 58.919 58.100 0.019 0.000 1.106 44 Y CB -0.747 37.767 38.460 0.089 0.000 0.968 44 Y HN 0.008 nan 8.280 nan 0.000 0.484 45 D N 0.105 120.607 120.400 0.170 0.000 2.221 45 D HA -0.166 4.474 4.640 0.000 0.000 0.204 45 D C 2.026 178.346 176.300 0.032 0.000 0.982 45 D CA 1.218 55.265 54.000 0.078 0.000 0.857 45 D CB -0.344 40.496 40.800 0.067 0.000 0.934 45 D HN 0.385 nan 8.370 nan 0.000 0.475 46 A N 0.013 122.840 122.820 0.012 0.000 2.119 46 A HA -0.102 4.218 4.320 0.000 0.000 0.217 46 A C 2.388 179.929 177.584 -0.070 0.000 1.153 46 A CA 0.625 52.655 52.037 -0.010 0.000 0.692 46 A CB -0.409 18.602 19.000 0.018 0.000 0.799 46 A HN 0.314 nan 8.150 nan 0.000 0.458 47 C N -0.745 118.473 119.300 -0.137 0.000 2.507 47 C HA 0.074 4.534 4.460 0.000 0.000 0.280 47 C C 2.494 177.462 174.990 -0.036 0.000 1.345 47 C CA 0.498 59.430 59.018 -0.143 0.000 1.736 47 C CB -0.437 27.197 27.740 -0.178 0.000 2.060 47 C HN 0.478 nan 8.230 nan 0.000 0.498 48 K N 1.446 121.840 120.400 -0.010 0.000 2.152 48 K HA -0.017 4.303 4.320 0.000 0.000 0.206 48 K C 1.571 178.179 176.600 0.014 0.000 1.048 48 K CA 1.240 57.531 56.287 0.006 0.000 0.933 48 K CB -0.507 32.000 32.500 0.012 0.000 0.721 48 K HN 0.572 nan 8.250 nan 0.000 0.447 49 I N 0.470 121.054 120.570 0.022 0.000 2.493 49 I HA -0.204 3.966 4.170 0.000 0.000 0.254 49 I C 2.112 178.255 176.117 0.044 0.000 1.160 49 I CA 0.852 62.179 61.300 0.045 0.000 1.445 49 I CB -0.220 37.824 38.000 0.072 0.000 1.086 49 I HN 0.022 nan 8.210 nan 0.000 0.433 50 I N 0.125 120.710 120.570 0.026 0.000 2.439 50 I HA -0.210 3.960 4.170 0.000 0.000 0.251 50 I C 2.583 178.708 176.117 0.013 0.000 1.139 50 I CA 0.885 62.196 61.300 0.018 0.000 1.438 50 I CB -0.287 37.716 38.000 0.005 0.000 1.085 50 I HN 0.271 nan 8.210 nan 0.000 0.427 51 Q N 0.608 120.416 119.800 0.013 0.000 2.083 51 Q HA -0.181 4.159 4.340 0.000 0.000 0.198 51 Q C 2.002 178.009 176.000 0.011 0.000 0.969 51 Q CA 1.387 57.198 55.803 0.012 0.000 0.838 51 Q CB -0.145 28.600 28.738 0.013 0.000 0.900 51 Q HN 0.568 nan 8.270 nan 0.000 0.436 52 E N 0.461 120.669 120.200 0.014 0.000 2.152 52 E HA -0.099 4.251 4.350 0.000 0.000 0.192 52 E C 1.628 178.237 176.600 0.015 0.000 0.983 52 E CA 0.706 57.114 56.400 0.015 0.000 0.818 52 E CB 0.234 29.945 29.700 0.019 0.000 0.758 52 E HN 0.204 nan 8.360 nan 0.000 0.467 53 K N -0.479 119.931 120.400 0.017 0.000 2.352 53 K HA 0.103 4.423 4.320 0.000 0.000 0.194 53 K C 0.096 176.693 176.600 -0.004 0.000 1.038 53 K CA 0.430 56.722 56.287 0.009 0.000 1.023 53 K CB 1.076 33.584 32.500 0.013 0.000 0.840 53 K HN -0.122 nan 8.250 nan 0.000 0.519 54 T N -0.234 114.320 114.554 -0.001 0.000 2.881 54 T HA 0.240 4.590 4.350 0.000 0.000 0.290 54 T C -0.048 174.652 174.700 0.001 0.000 1.000 54 T CA -0.723 61.374 62.100 -0.005 0.000 0.978 54 T CB 1.843 70.706 68.868 -0.008 0.000 0.997 54 T HN 0.159 nan 8.240 nan 0.000 0.443 55 G N 2.752 111.551 108.800 -0.001 0.000 3.401 55 G HA2 0.390 4.350 3.960 0.000 0.000 0.251 55 G HA3 0.390 4.350 3.960 0.000 0.000 0.251 55 G C -0.053 174.849 174.900 0.004 0.000 0.960 55 G CA -0.013 45.088 45.100 0.002 0.000 1.900 55 G HN 0.561 nan 8.290 nan 0.000 0.645 56 Q N -0.350 119.454 119.800 0.007 0.000 2.565 56 Q HA 0.202 4.542 4.340 0.000 0.000 0.294 56 Q C -0.997 175.012 176.000 0.016 0.000 1.005 56 Q CA -0.867 54.942 55.803 0.009 0.000 0.771 56 Q CB 2.141 30.882 28.738 0.005 0.000 1.486 56 Q HN 0.389 nan 8.270 nan 0.000 0.422 57 E N 2.878 123.092 120.200 0.022 0.000 2.257 57 E HA 0.058 4.408 4.350 0.000 0.000 0.278 57 E C -1.589 175.023 176.600 0.020 0.000 1.049 57 E CA -1.533 54.889 56.400 0.037 0.000 0.876 57 E CB 0.754 30.482 29.700 0.047 0.000 1.035 57 E HN 0.281 nan 8.360 nan 0.000 0.419 58 P HA -0.217 nan 4.420 nan 0.000 0.218 58 P C 1.370 178.617 177.300 -0.088 0.000 1.146 58 P CA 0.775 63.857 63.100 -0.030 0.000 0.813 58 P CB 0.286 31.962 31.700 -0.040 0.000 0.778 59 L N 0.818 121.940 121.223 -0.168 0.000 1.970 59 L HA -0.127 4.213 4.340 0.000 0.000 0.212 59 L C 2.605 179.460 176.870 -0.026 0.000 1.071 59 L CA 2.130 56.813 54.840 -0.262 0.000 0.751 59 L CB -1.425 40.480 42.059 -0.256 0.000 0.889 59 L HN -0.190 nan 8.230 nan 0.000 0.432 60 K N -0.994 119.402 120.400 -0.006 0.000 2.057 60 K HA -0.138 4.182 4.320 0.000 0.000 0.207 60 K C 1.915 178.523 176.600 0.014 0.000 1.049 60 K CA 1.777 58.070 56.287 0.010 0.000 0.931 60 K CB -0.144 32.361 32.500 0.008 0.000 0.714 60 K HN 0.319 nan 8.250 nan 0.000 0.440 61 V N 1.355 121.282 119.914 0.021 0.000 2.287 61 V HA -0.270 3.850 4.120 0.000 0.000 0.248 61 V C 2.106 178.224 176.094 0.039 0.000 1.053 61 V CA 2.059 64.371 62.300 0.021 0.000 1.027 61 V CB -0.677 31.161 31.823 0.024 0.000 0.646 61 V HN 0.340 nan 8.190 nan 0.000 0.447 62 F N 1.317 121.205 119.950 -0.102 0.000 2.043 62 F HA -0.250 4.277 4.527 0.000 0.000 0.297 62 F C 2.423 178.150 175.800 -0.122 0.000 1.121 62 F CA 2.107 60.032 58.000 -0.124 0.000 1.199 62 F CB -0.555 38.382 39.000 -0.105 0.000 0.968 62 F HN 0.046 nan 8.300 nan 0.000 0.478 63 K N -0.445 119.882 120.400 -0.122 0.000 2.020 63 K HA -0.303 4.017 4.320 0.000 0.000 0.212 63 K C 2.114 178.597 176.600 -0.196 0.000 1.050 63 K CA 2.006 58.168 56.287 -0.208 0.000 0.929 63 K CB -0.558 31.905 32.500 -0.061 0.000 0.714 63 K HN 0.262 nan 8.250 nan 0.000 0.443 64 Q N 0.501 120.232 119.800 -0.115 0.000 2.181 64 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 64 Q C 1.832 177.762 176.000 -0.116 0.000 0.980 64 Q CA 1.762 57.511 55.803 -0.092 0.000 0.862 64 Q CB -0.218 28.487 28.738 -0.054 0.000 0.905 64 Q HN 0.386 nan 8.270 nan 0.000 0.429 65 A N -0.939 121.786 122.820 -0.158 0.000 1.855 65 A HA -0.143 4.177 4.320 0.000 0.000 0.215 65 A C 2.204 179.672 177.584 -0.193 0.000 1.191 65 A CA 1.624 53.566 52.037 -0.159 0.000 0.613 65 A CB -0.976 17.920 19.000 -0.173 0.000 0.829 65 A HN 0.239 nan 8.150 nan 0.000 0.442 66 V N 0.091 119.804 119.914 -0.335 0.000 2.219 66 V HA -0.304 3.816 4.120 0.000 0.000 0.248 66 V C 2.563 178.564 176.094 -0.156 0.000 1.053 66 V CA 2.555 64.677 62.300 -0.296 0.000 1.009 66 V CB -0.990 30.567 31.823 -0.442 0.000 0.636 66 V HN 0.669 nan 8.190 nan 0.000 0.445 67 E N 0.790 120.900 120.200 -0.151 0.000 2.164 67 E HA -0.267 4.083 4.350 0.000 0.000 0.206 67 E C 1.898 178.463 176.600 -0.058 0.000 1.032 67 E CA 1.907 58.254 56.400 -0.089 0.000 0.832 67 E CB -0.460 29.192 29.700 -0.081 0.000 0.742 67 E HN 0.572 nan 8.360 nan 0.000 0.460 68 N N -0.968 117.695 118.700 -0.062 0.000 2.467 68 N HA -0.034 4.706 4.740 0.000 0.000 0.184 68 N C 0.922 176.420 175.510 -0.019 0.000 1.106 68 N CA 0.671 53.697 53.050 -0.039 0.000 0.892 68 N CB 0.580 39.042 38.487 -0.043 0.000 0.969 68 N HN 0.097 nan 8.380 nan 0.000 0.454 69 V N 0.439 120.350 119.914 -0.005 0.000 3.523 69 V HA 0.061 4.181 4.120 0.000 0.000 0.255 69 V C 0.501 176.661 176.094 0.109 0.000 1.226 69 V CA 0.092 62.421 62.300 0.049 0.000 1.092 69 V CB 0.155 32.029 31.823 0.085 0.000 0.817 69 V HN 0.082 nan 8.190 nan 0.000 0.458 70 K N 3.864 124.305 120.400 0.069 0.000 2.320 70 K HA 0.077 4.397 4.320 0.000 0.000 0.273 70 K C -2.329 174.327 176.600 0.093 0.000 1.146 70 K CA -0.601 55.734 56.287 0.081 0.000 1.144 70 K CB -0.195 32.318 32.500 0.021 0.000 0.878 70 K HN 0.312 nan 8.250 nan 0.000 0.458 71 P HA 0.025 nan 4.420 nan 0.000 0.275 71 P C -0.327 177.020 177.300 0.079 0.000 1.227 71 P CA -0.302 62.874 63.100 0.126 0.000 0.781 71 P CB 0.796 32.624 31.700 0.213 0.000 0.906 72 R N 1.642 122.170 120.500 0.046 0.000 2.334 72 R HA 0.351 4.691 4.340 0.000 0.000 0.216 72 R C 0.159 176.475 176.300 0.025 0.000 0.905 72 R CA -0.097 56.018 56.100 0.025 0.000 1.064 72 R CB 0.147 30.454 30.300 0.012 0.000 1.046 72 R HN 0.314 nan 8.270 nan 0.000 0.508 73 M N 1.749 121.374 119.600 0.041 0.000 2.371 73 M HA 0.283 4.763 4.480 0.000 0.000 0.287 73 M C -1.286 175.052 176.300 0.064 0.000 1.149 73 M CA -0.794 54.531 55.300 0.042 0.000 0.929 73 M CB 2.558 35.178 32.600 0.033 0.000 1.683 73 M HN 0.290 nan 8.290 nan 0.000 0.470 74 E N 1.672 121.912 120.200 0.066 0.000 2.458 74 E HA 0.849 5.199 4.350 0.000 0.000 0.278 74 E C -1.621 175.029 176.600 0.084 0.000 1.004 74 E CA -0.997 55.454 56.400 0.085 0.000 0.823 74 E CB 1.818 31.574 29.700 0.094 0.000 1.396 74 E HN 0.301 nan 8.360 nan 0.000 0.463 75 V N 0.116 120.086 119.914 0.094 0.000 2.732 75 V HA 0.644 4.764 4.120 0.000 0.000 0.310 75 V C -0.200 175.951 176.094 0.094 0.000 1.053 75 V CA -0.919 61.440 62.300 0.098 0.000 0.957 75 V CB 1.360 33.242 31.823 0.099 0.000 1.018 75 V HN 0.612 nan 8.190 nan 0.000 0.452 76 R N 1.305 121.866 120.500 0.101 0.000 2.539 76 R HA 0.367 4.707 4.340 0.000 0.000 0.295 76 R C -0.496 175.855 176.300 0.084 0.000 1.138 76 R CA -0.274 55.880 56.100 0.091 0.000 0.936 76 R CB 1.880 32.243 30.300 0.105 0.000 1.182 76 R HN 0.816 nan 8.270 nan 0.000 0.459 77 S N 1.945 117.683 115.700 0.063 0.000 2.561 77 S HA 0.014 4.484 4.470 0.000 0.000 0.294 77 S C -0.051 174.559 174.600 0.018 0.000 1.294 77 S CA 0.641 58.866 58.200 0.042 0.000 1.055 77 S CB 0.346 63.563 63.200 0.027 0.000 0.819 77 S HN 0.553 nan 8.310 nan 0.000 0.503 78 R N 2.687 123.178 120.500 -0.015 0.000 2.560 78 R HA 0.199 4.539 4.340 0.000 0.000 0.267 78 R C -1.217 174.993 176.300 -0.150 0.000 1.150 78 R CA -0.681 55.376 56.100 -0.072 0.000 0.997 78 R CB 0.593 30.847 30.300 -0.078 0.000 1.250 78 R HN 0.537 nan 8.270 nan 0.000 0.433 79 R N 3.562 123.966 120.500 -0.161 0.000 2.878 79 R HA 0.153 4.493 4.340 0.000 0.000 0.239 79 R C -0.646 175.498 176.300 -0.259 0.000 1.515 79 R CA -0.045 55.930 56.100 -0.207 0.000 1.210 79 R CB 0.316 30.528 30.300 -0.147 0.000 1.209 79 R HN 0.238 nan 8.270 nan 0.000 0.610 80 V N 1.323 121.016 119.914 -0.369 0.000 2.320 80 V HA 0.284 4.404 4.120 0.000 0.000 0.265 80 V C 1.195 177.082 176.094 -0.345 0.000 1.048 80 V CA -0.277 61.797 62.300 -0.376 0.000 0.865 80 V CB 1.055 32.577 31.823 -0.502 0.000 1.043 80 V HN 0.939 nan 8.190 nan 0.000 0.474 81 G N 3.713 112.379 108.800 -0.223 0.000 2.212 81 G HA2 0.095 4.055 3.960 0.000 0.000 0.255 81 G HA3 0.095 4.055 3.960 0.000 0.000 0.255 81 G C 0.851 175.640 174.900 -0.184 0.000 1.062 81 G CA 0.013 45.014 45.100 -0.165 0.000 0.815 81 G HN 2.203 nan 8.290 nan 0.000 0.497 82 G N -2.147 106.541 108.800 -0.187 0.000 2.272 82 G HA2 0.385 4.345 3.960 0.000 0.000 0.280 82 G HA3 0.385 4.345 3.960 0.000 0.000 0.280 82 G C 0.467 175.238 174.900 -0.215 0.000 1.067 82 G CA 1.054 46.057 45.100 -0.162 0.000 0.902 82 G HN 2.568 nan 8.290 nan 0.000 0.500 83 A N -0.586 122.034 122.820 -0.333 0.000 2.604 83 A HA 0.712 5.032 4.320 0.000 0.000 0.295 83 A C -0.390 176.910 177.584 -0.473 0.000 1.067 83 A CA -0.718 51.060 52.037 -0.432 0.000 0.683 83 A CB 0.918 19.524 19.000 -0.657 0.000 1.281 83 A HN 0.293 nan 8.150 nan 0.000 0.407 84 N N 2.002 120.531 118.700 -0.285 0.000 2.663 84 N HA 0.208 4.948 4.740 0.000 0.000 0.250 84 N C -1.383 174.126 175.510 -0.001 0.000 1.129 84 N CA 0.584 53.551 53.050 -0.137 0.000 0.995 84 N CB -0.152 38.311 38.487 -0.041 0.000 1.324 84 N HN 0.594 nan 8.380 nan 0.000 0.512 85 Y N 0.968 121.162 120.300 -0.175 0.000 2.341 85 Y HA 0.130 4.680 4.550 0.000 0.000 0.340 85 Y C 0.761 176.586 175.900 -0.124 0.000 0.997 85 Y CA -1.206 56.732 58.100 -0.271 0.000 1.149 85 Y CB 1.179 39.376 38.460 -0.437 0.000 1.171 85 Y HN 0.099 nan 8.280 nan 0.000 0.494 86 Q N 3.666 123.539 119.800 0.123 0.000 2.281 86 Q HA 0.129 4.469 4.340 0.000 0.000 0.267 86 Q C -0.552 175.563 176.000 0.192 0.000 1.053 86 Q CA -0.150 55.742 55.803 0.147 0.000 0.905 86 Q CB 1.282 30.118 28.738 0.163 0.000 1.195 86 Q HN 0.441 nan 8.270 nan 0.000 0.398 87 V N 6.479 126.499 119.914 0.176 0.000 2.257 87 V HA 0.186 4.306 4.120 0.000 0.000 0.269 87 V C -1.849 174.347 176.094 0.169 0.000 1.040 87 V CA -1.653 60.772 62.300 0.208 0.000 0.813 87 V CB 0.738 32.709 31.823 0.246 0.000 1.065 87 V HN 0.600 nan 8.190 nan 0.000 0.457 88 P HA 0.074 nan 4.420 nan 0.000 0.268 88 P C -0.563 176.806 177.300 0.115 0.000 1.189 88 P CA 0.315 63.482 63.100 0.112 0.000 0.771 88 P CB 0.541 32.294 31.700 0.089 0.000 0.822 89 M N -1.987 117.666 119.600 0.088 0.000 2.523 89 M HA 0.377 4.857 4.480 0.000 0.000 0.287 89 M C -1.055 175.256 176.300 0.019 0.000 1.160 89 M CA -0.869 54.474 55.300 0.071 0.000 0.902 89 M CB 2.093 34.748 32.600 0.091 0.000 1.752 89 M HN 0.032 nan 8.290 nan 0.000 0.504 90 E N 1.976 122.171 120.200 -0.009 0.000 2.366 90 E HA 0.315 4.665 4.350 0.000 0.000 0.266 90 E C -0.710 175.845 176.600 -0.074 0.000 1.015 90 E CA -0.221 56.159 56.400 -0.034 0.000 0.906 90 E CB 1.298 30.975 29.700 -0.039 0.000 0.979 90 E HN 0.461 nan 8.360 nan 0.000 0.443 91 V N 3.324 123.210 119.914 -0.046 0.000 2.546 91 V HA 0.053 4.173 4.120 0.000 0.000 0.284 91 V C 0.626 176.680 176.094 -0.067 0.000 1.050 91 V CA -0.483 61.785 62.300 -0.054 0.000 0.981 91 V CB 1.309 33.123 31.823 -0.015 0.000 0.990 91 V HN 0.732 nan 8.190 nan 0.000 0.474 92 S N 5.918 121.566 115.700 -0.086 0.000 2.617 92 S HA 0.353 4.823 4.470 0.000 0.000 0.269 92 S C -1.142 173.423 174.600 -0.058 0.000 1.292 92 S CA -1.045 57.105 58.200 -0.083 0.000 1.010 92 S CB 1.301 64.439 63.200 -0.103 0.000 0.944 92 S HN 0.622 nan 8.310 nan 0.000 0.536 93 P HA -0.212 nan 4.420 nan 0.000 0.216 93 P C 1.458 178.734 177.300 -0.039 0.000 1.150 93 P CA 1.222 64.298 63.100 -0.039 0.000 0.843 93 P CB 0.040 31.720 31.700 -0.035 0.000 0.787 94 R N 0.911 121.385 120.500 -0.044 0.000 2.070 94 R HA -0.122 4.218 4.340 0.000 0.000 0.232 94 R C 2.622 178.891 176.300 -0.051 0.000 1.138 94 R CA 1.988 58.062 56.100 -0.043 0.000 0.936 94 R CB -1.450 28.823 30.300 -0.044 0.000 0.839 94 R HN -0.050 nan 8.270 nan 0.000 0.429 95 R N 0.112 120.577 120.500 -0.060 0.000 2.096 95 R HA -0.114 4.226 4.340 0.000 0.000 0.235 95 R C 2.298 178.554 176.300 -0.073 0.000 1.127 95 R CA 1.921 57.978 56.100 -0.072 0.000 0.968 95 R CB -0.143 30.114 30.300 -0.072 0.000 0.861 95 R HN 0.469 nan 8.270 nan 0.000 0.440 96 Q N -0.019 119.752 119.800 -0.048 0.000 1.975 96 Q HA -0.306 4.034 4.340 0.000 0.000 0.205 96 Q C 2.194 178.171 176.000 -0.037 0.000 0.990 96 Q CA 2.200 57.986 55.803 -0.027 0.000 0.845 96 Q CB -0.281 28.448 28.738 -0.015 0.000 0.913 96 Q HN 0.461 nan 8.270 nan 0.000 0.420 97 Q N 0.299 120.076 119.800 -0.038 0.000 2.096 97 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 97 Q C 2.105 178.081 176.000 -0.040 0.000 0.993 97 Q CA 2.092 57.874 55.803 -0.035 0.000 0.862 97 Q CB -0.038 28.683 28.738 -0.027 0.000 0.915 97 Q HN 0.245 nan 8.270 nan 0.000 0.416 98 S N 0.418 116.080 115.700 -0.063 0.000 2.356 98 S HA -0.143 4.327 4.470 0.000 0.000 0.223 98 S C 1.866 176.371 174.600 -0.160 0.000 1.032 98 S CA 1.267 59.413 58.200 -0.090 0.000 1.005 98 S CB -0.302 62.836 63.200 -0.103 0.000 0.867 98 S HN 0.365 nan 8.310 nan 0.000 0.449 99 L N 0.985 122.069 121.223 -0.232 0.000 2.046 99 L HA -0.151 4.189 4.340 0.000 0.000 0.208 99 L C 2.727 179.413 176.870 -0.306 0.000 1.077 99 L CA 1.074 55.619 54.840 -0.492 0.000 0.747 99 L CB -0.697 41.019 42.059 -0.571 0.000 0.896 99 L HN 0.329 nan 8.230 nan 0.000 0.432 100 A N 0.481 123.288 122.820 -0.022 0.000 1.834 100 A HA -0.233 4.087 4.320 0.000 0.000 0.216 100 A C 2.175 179.848 177.584 0.150 0.000 1.203 100 A CA 1.812 53.929 52.037 0.133 0.000 0.621 100 A CB -1.012 18.018 19.000 0.050 0.000 0.841 100 A HN 0.320 nan 8.150 nan 0.000 0.446 101 L N -0.892 120.402 121.223 0.118 0.000 1.997 101 L HA -0.282 4.058 4.340 0.000 0.000 0.216 101 L C 2.815 179.817 176.870 0.220 0.000 1.074 101 L CA 2.225 57.232 54.840 0.278 0.000 0.763 101 L CB -0.588 41.639 42.059 0.280 0.000 0.890 101 L HN 0.510 nan 8.230 nan 0.000 0.434 102 R N -0.762 119.762 120.500 0.040 0.000 2.105 102 R HA -0.221 4.120 4.340 0.000 0.000 0.239 102 R C 2.160 178.499 176.300 0.064 0.000 1.135 102 R CA 1.749 57.825 56.100 -0.040 0.000 0.967 102 R CB -0.186 29.978 30.300 -0.227 0.000 0.861 102 R HN 0.408 nan 8.270 nan 0.000 0.442 103 W N 0.532 121.875 121.300 0.071 0.000 2.523 103 W HA 0.055 4.715 4.660 0.000 0.000 0.278 103 W C 1.849 178.423 176.519 0.090 0.000 1.236 103 W CA 0.260 57.642 57.345 0.062 0.000 1.306 103 W CB -0.487 28.999 29.460 0.042 0.000 1.101 103 W HN 0.121 nan 8.180 nan 0.000 0.577 104 L N -0.318 121.123 121.223 0.364 0.000 2.127 104 L HA -0.215 4.125 4.340 0.000 0.000 0.211 104 L C 2.005 179.060 176.870 0.308 0.000 1.089 104 L CA 0.931 55.971 54.840 0.334 0.000 0.757 104 L CB -0.969 41.342 42.059 0.421 0.000 0.899 104 L HN -0.233 nan 8.230 nan 0.000 0.434 105 V N -1.337 118.725 119.914 0.247 0.000 2.599 105 V HA -0.134 3.986 4.120 0.000 0.000 0.245 105 V C 2.261 178.423 176.094 0.113 0.000 1.046 105 V CA 0.947 63.325 62.300 0.129 0.000 1.065 105 V CB -0.300 31.522 31.823 -0.002 0.000 0.703 105 V HN 0.401 nan 8.190 nan 0.000 0.464 106 Q N 0.144 120.030 119.800 0.143 0.000 2.226 106 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 106 Q C 2.322 178.399 176.000 0.128 0.000 0.975 106 Q CA 1.704 57.589 55.803 0.136 0.000 0.866 106 Q CB -0.215 28.639 28.738 0.192 0.000 0.915 106 Q HN 0.687 nan 8.270 nan 0.000 0.440 107 A N 0.874 123.782 122.820 0.146 0.000 1.878 107 A HA 0.085 4.405 4.320 0.000 0.000 0.213 107 A C 2.293 179.932 177.584 0.093 0.000 1.192 107 A CA 1.033 53.132 52.037 0.103 0.000 0.619 107 A CB -0.715 18.343 19.000 0.095 0.000 0.837 107 A HN 0.342 nan 8.150 nan 0.000 0.446 108 A N 1.261 124.150 122.820 0.116 0.000 1.870 108 A HA -0.303 4.017 4.320 0.000 0.000 0.219 108 A C 1.701 179.329 177.584 0.073 0.000 1.224 108 A CA 2.073 54.175 52.037 0.109 0.000 0.650 108 A CB -1.052 18.029 19.000 0.136 0.000 0.836 108 A HN 0.557 nan 8.150 nan 0.000 0.454 109 N N -0.081 118.655 118.700 0.060 0.000 2.651 109 N HA -0.114 4.626 4.740 0.000 0.000 0.193 109 N C 1.271 176.802 175.510 0.035 0.000 1.149 109 N CA 0.896 53.969 53.050 0.039 0.000 0.933 109 N CB -0.161 38.343 38.487 0.029 0.000 0.974 109 N HN 0.567 nan 8.380 nan 0.000 0.448 110 Q N 0.106 119.931 119.800 0.043 0.000 2.384 110 Q HA 0.126 4.466 4.340 0.000 0.000 0.207 110 Q C 0.397 176.416 176.000 0.031 0.000 0.904 110 Q CA 0.014 55.838 55.803 0.035 0.000 0.933 110 Q CB 0.520 29.280 28.738 0.038 0.000 1.077 110 Q HN 0.333 nan 8.270 nan 0.000 0.522 111 R N 2.041 122.563 120.500 0.036 0.000 2.758 111 R HA -0.042 4.298 4.340 0.000 0.000 0.263 111 R C -1.470 174.843 176.300 0.022 0.000 1.010 111 R CA -0.365 55.756 56.100 0.035 0.000 1.114 111 R CB -0.157 30.168 30.300 0.041 0.000 0.985 111 R HN 0.043 nan 8.270 nan 0.000 0.439 112 P HA -0.017 nan 4.420 nan 0.000 0.245 112 P C -0.632 176.671 177.300 0.005 0.000 1.212 112 P CA 0.564 63.673 63.100 0.014 0.000 0.774 112 P CB 0.321 32.033 31.700 0.019 0.000 0.999 113 E N 0.442 120.639 120.200 -0.005 0.000 2.366 113 E HA 0.165 4.515 4.350 0.000 0.000 0.266 113 E C 0.952 177.537 176.600 -0.026 0.000 1.051 113 E CA -0.433 55.949 56.400 -0.030 0.000 0.884 113 E CB 1.117 30.771 29.700 -0.077 0.000 1.006 113 E HN 0.109 nan 8.360 nan 0.000 0.417 114 R N 1.488 121.971 120.500 -0.029 0.000 2.052 114 R HA 0.014 4.354 4.340 0.000 0.000 0.226 114 R C 0.520 176.806 176.300 -0.023 0.000 1.145 114 R CA 0.682 56.770 56.100 -0.020 0.000 0.952 114 R CB -0.126 30.165 30.300 -0.015 0.000 0.847 114 R HN 0.351 nan 8.270 nan 0.000 0.431 115 R N 0.816 121.297 120.500 -0.033 0.000 2.491 115 R HA 0.164 4.504 4.340 0.000 0.000 0.283 115 R C 0.852 177.133 176.300 -0.031 0.000 1.072 115 R CA 0.063 56.145 56.100 -0.029 0.000 1.048 115 R CB 0.731 31.012 30.300 -0.032 0.000 0.983 115 R HN 0.244 nan 8.270 nan 0.000 0.450 116 A N 2.952 125.762 122.820 -0.016 0.000 1.929 116 A HA -0.101 4.219 4.320 0.000 0.000 0.216 116 A C 2.143 179.729 177.584 0.003 0.000 1.176 116 A CA 1.476 53.509 52.037 -0.007 0.000 0.628 116 A CB -0.463 18.535 19.000 -0.004 0.000 0.816 116 A HN 0.838 nan 8.150 nan 0.000 0.444 117 A N -0.318 122.504 122.820 0.003 0.000 1.933 117 A HA 0.010 4.330 4.320 0.000 0.000 0.218 117 A C 2.206 179.796 177.584 0.010 0.000 1.175 117 A CA 1.794 53.843 52.037 0.019 0.000 0.628 117 A CB -0.847 18.164 19.000 0.020 0.000 0.814 117 A HN 0.354 nan 8.150 nan 0.000 0.444 118 V N 0.085 119.977 119.914 -0.037 0.000 2.237 118 V HA -0.284 3.836 4.120 0.000 0.000 0.245 118 V C 2.538 178.548 176.094 -0.139 0.000 1.046 118 V CA 2.186 64.413 62.300 -0.121 0.000 1.007 118 V CB -0.929 30.771 31.823 -0.206 0.000 0.638 118 V HN 0.534 nan 8.190 nan 0.000 0.445 119 R N -0.232 120.211 120.500 -0.096 0.000 2.133 119 R HA -0.186 4.154 4.340 0.000 0.000 0.247 119 R C 2.166 178.506 176.300 0.067 0.000 1.151 119 R CA 1.803 57.885 56.100 -0.030 0.000 0.971 119 R CB -0.452 29.846 30.300 -0.004 0.000 0.866 119 R HN 0.480 nan 8.270 nan 0.000 0.447 120 I N -0.077 120.549 120.570 0.093 0.000 2.277 120 I HA -0.128 4.042 4.170 0.000 0.000 0.243 120 I C 2.626 178.865 176.117 0.203 0.000 1.094 120 I CA 0.913 62.322 61.300 0.182 0.000 1.393 120 I CB -0.915 37.211 38.000 0.210 0.000 1.078 120 I HN 0.145 nan 8.210 nan 0.000 0.417 121 A N 0.878 123.791 122.820 0.156 0.000 1.884 121 A HA -0.277 4.043 4.320 0.000 0.000 0.219 121 A C 2.174 179.905 177.584 0.244 0.000 1.197 121 A CA 1.914 54.054 52.037 0.172 0.000 0.637 121 A CB -1.438 17.655 19.000 0.155 0.000 0.827 121 A HN 0.494 nan 8.150 nan 0.000 0.450 122 H N -1.998 117.108 119.070 0.059 0.000 2.421 122 H HA -0.109 4.447 4.556 0.000 0.000 0.298 122 H C 2.208 177.569 175.328 0.056 0.000 1.087 122 H CA 1.285 57.362 56.048 0.048 0.000 1.330 122 H CB 0.194 29.979 29.762 0.040 0.000 1.388 122 H HN 0.577 nan 8.280 nan 0.000 0.526 123 E N 1.241 121.566 120.200 0.207 0.000 2.152 123 E HA -0.072 4.278 4.350 0.000 0.000 0.192 123 E C 2.083 178.755 176.600 0.119 0.000 0.983 123 E CA 0.399 56.889 56.400 0.151 0.000 0.818 123 E CB -0.141 29.662 29.700 0.172 0.000 0.758 123 E HN 0.404 nan 8.360 nan 0.000 0.467 124 L N -0.331 120.973 121.223 0.136 0.000 2.376 124 L HA -0.068 4.272 4.340 0.000 0.000 0.219 124 L C 2.187 179.084 176.870 0.045 0.000 1.133 124 L CA 0.614 55.510 54.840 0.093 0.000 0.816 124 L CB -0.265 41.876 42.059 0.136 0.000 0.933 124 L HN 0.268 nan 8.230 nan 0.000 0.449 125 M N -0.920 118.703 119.600 0.038 0.000 2.369 125 M HA -0.065 4.415 4.480 0.000 0.000 0.254 125 M C 1.571 177.863 176.300 -0.014 0.000 1.136 125 M CA 1.236 56.533 55.300 -0.004 0.000 1.190 125 M CB -0.442 32.133 32.600 -0.042 0.000 1.289 125 M HN -0.016 nan 8.290 nan 0.000 0.468 126 D N 1.290 121.683 120.400 -0.012 0.000 2.271 126 D HA -0.099 4.541 4.640 0.000 0.000 0.207 126 D C 1.810 178.106 176.300 -0.008 0.000 0.983 126 D CA 1.328 55.320 54.000 -0.013 0.000 0.878 126 D CB -0.127 40.672 40.800 -0.001 0.000 0.920 126 D HN 0.339 nan 8.370 nan 0.000 0.479 127 A N 1.060 123.881 122.820 0.001 0.000 1.828 127 A HA -0.058 4.262 4.320 0.000 0.000 0.215 127 A C 2.354 179.925 177.584 -0.022 0.000 1.203 127 A CA 2.346 54.379 52.037 -0.007 0.000 0.614 127 A CB -1.282 17.714 19.000 -0.006 0.000 0.844 127 A HN 0.222 nan 8.150 nan 0.000 0.445 128 A N -0.664 122.140 122.820 -0.026 0.000 1.915 128 A HA -0.262 4.058 4.320 0.000 0.000 0.220 128 A C 1.817 179.385 177.584 -0.026 0.000 1.198 128 A CA 2.067 54.086 52.037 -0.031 0.000 0.647 128 A CB -0.701 18.282 19.000 -0.028 0.000 0.825 128 A HN 0.535 nan 8.150 nan 0.000 0.456 129 E N -1.191 118.995 120.200 -0.024 0.000 2.463 129 E HA 0.032 4.382 4.350 0.000 0.000 0.201 129 E C 1.167 177.753 176.600 -0.023 0.000 1.045 129 E CA 0.811 57.197 56.400 -0.023 0.000 0.872 129 E CB -0.576 29.109 29.700 -0.025 0.000 0.797 129 E HN 0.981 nan 8.360 nan 0.000 0.538 130 G N 1.769 110.555 108.800 -0.024 0.000 2.248 130 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 130 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 130 G C 0.146 175.031 174.900 -0.025 0.000 1.085 130 G CA 0.875 45.960 45.100 -0.025 0.000 0.845 130 G HN 0.391 nan 8.290 nan 0.000 0.494 131 K N -2.309 118.077 120.400 -0.023 0.000 2.128 131 K HA 0.877 5.197 4.320 0.000 0.000 0.254 131 K C 1.079 177.669 176.600 -0.016 0.000 0.872 131 K CA -0.209 56.065 56.287 -0.022 0.000 0.733 131 K CB 0.703 33.191 32.500 -0.019 0.000 1.521 131 K HN 1.796 nan 8.250 nan 0.000 0.406 132 G N -0.743 108.050 108.800 -0.011 0.000 2.669 132 G HA2 -0.042 3.918 3.960 0.000 0.000 0.250 132 G HA3 -0.042 3.918 3.960 0.000 0.000 0.250 132 G C 0.537 175.430 174.900 -0.011 0.000 1.247 132 G CA 0.379 45.480 45.100 0.000 0.000 0.958 132 G HN 1.327 nan 8.290 nan 0.000 0.559 133 G N -1.126 107.667 108.800 -0.012 0.000 2.800 133 G HA2 0.618 4.578 3.960 0.000 0.000 0.180 133 G HA3 0.618 4.578 3.960 0.000 0.000 0.180 133 G C 1.456 176.316 174.900 -0.066 0.000 1.297 133 G CA 1.840 46.917 45.100 -0.037 0.000 0.884 133 G HN 1.813 nan 8.290 nan 0.000 0.869 134 A N 0.603 123.408 122.820 -0.024 0.000 1.968 134 A HA 0.285 4.605 4.320 0.000 0.000 0.217 134 A C 2.210 179.744 177.584 -0.082 0.000 1.169 134 A CA 1.821 53.851 52.037 -0.011 0.000 0.638 134 A CB -0.227 18.815 19.000 0.070 0.000 0.812 134 A HN 0.378 nan 8.150 nan 0.000 0.446 135 V N 0.010 119.881 119.914 -0.072 0.000 3.235 135 V HA -0.045 4.075 4.120 0.000 0.000 0.259 135 V C 2.320 178.335 176.094 -0.132 0.000 1.133 135 V CA 1.486 63.733 62.300 -0.088 0.000 1.128 135 V CB -0.247 31.544 31.823 -0.052 0.000 0.757 135 V HN 0.518 nan 8.190 nan 0.000 0.469 136 K N 1.392 121.709 120.400 -0.137 0.000 2.116 136 K HA -0.066 4.254 4.320 0.000 0.000 0.203 136 K C 1.835 178.296 176.600 -0.232 0.000 1.052 136 K CA 1.181 57.383 56.287 -0.143 0.000 0.952 136 K CB -0.031 32.408 32.500 -0.102 0.000 0.729 136 K HN 0.361 nan 8.250 nan 0.000 0.446 137 K N 0.755 120.939 120.400 -0.360 0.000 2.504 137 K HA -0.071 4.249 4.320 0.000 0.000 0.195 137 K C 1.950 178.073 176.600 -0.796 0.000 1.036 137 K CA 0.461 56.379 56.287 -0.616 0.000 0.984 137 K CB 0.230 32.157 32.500 -0.955 0.000 0.788 137 K HN 0.109 nan 8.250 nan 0.000 0.488 138 K N 1.647 121.735 120.400 -0.520 0.000 2.108 138 K HA -0.061 4.259 4.320 0.000 0.000 0.204 138 K C 1.430 177.910 176.600 -0.200 0.000 1.036 138 K CA 0.850 56.920 56.287 -0.361 0.000 0.965 138 K CB 0.208 32.600 32.500 -0.181 0.000 0.804 138 K HN 0.022 nan 8.250 nan 0.000 0.454 139 E N 0.780 120.889 120.200 -0.151 0.000 2.265 139 E HA -0.204 4.146 4.350 0.000 0.000 0.196 139 E C 1.406 177.951 176.600 -0.092 0.000 0.996 139 E CA 1.340 57.683 56.400 -0.095 0.000 0.832 139 E CB -0.013 29.641 29.700 -0.076 0.000 0.756 139 E HN 0.382 nan 8.360 nan 0.000 0.491 140 D N -0.156 120.165 120.400 -0.131 0.000 2.149 140 D HA -0.111 4.529 4.640 0.000 0.000 0.201 140 D C 1.858 178.115 176.300 -0.073 0.000 0.972 140 D CA 0.608 54.548 54.000 -0.101 0.000 0.835 140 D CB 0.294 41.019 40.800 -0.125 0.000 0.966 140 D HN -0.083 nan 8.370 nan 0.000 0.476 141 V N 0.736 120.591 119.914 -0.097 0.000 2.229 141 V HA -0.204 3.916 4.120 0.000 0.000 0.243 141 V C 2.200 178.298 176.094 0.007 0.000 1.042 141 V CA 1.908 64.198 62.300 -0.018 0.000 1.000 141 V CB -0.588 31.249 31.823 0.023 0.000 0.637 141 V HN 0.252 nan 8.190 nan 0.000 0.446 142 E N -0.150 120.047 120.200 -0.005 0.000 2.171 142 E HA -0.253 4.097 4.350 0.000 0.000 0.197 142 E C 2.249 178.850 176.600 0.002 0.000 0.997 142 E CA 0.999 57.403 56.400 0.006 0.000 0.810 142 E CB -0.242 29.456 29.700 -0.003 0.000 0.738 142 E HN 0.458 nan 8.360 nan 0.000 0.467 143 R N -0.275 120.218 120.500 -0.011 0.000 2.357 143 R HA 0.007 4.347 4.340 0.000 0.000 0.202 143 R C 1.521 177.824 176.300 0.005 0.000 1.047 143 R CA 0.471 56.566 56.100 -0.009 0.000 1.034 143 R CB 0.162 30.451 30.300 -0.020 0.000 0.875 143 R HN 0.181 nan 8.270 nan 0.000 0.473 144 M N -1.954 117.656 119.600 0.017 0.000 2.449 144 M HA 0.172 4.652 4.480 0.000 0.000 0.262 144 M C 1.934 178.261 176.300 0.045 0.000 1.152 144 M CA 0.311 55.632 55.300 0.035 0.000 1.104 144 M CB -0.083 32.545 32.600 0.047 0.000 1.416 144 M HN 0.065 nan 8.290 nan 0.000 0.519 145 A N 1.305 124.149 122.820 0.039 0.000 1.829 145 A HA -0.147 4.173 4.320 0.000 0.000 0.216 145 A C 1.802 179.405 177.584 0.032 0.000 1.207 145 A CA 1.660 53.723 52.037 0.044 0.000 0.622 145 A CB -0.812 18.210 19.000 0.037 0.000 0.846 145 A HN 0.538 nan 8.150 nan 0.000 0.447 146 E N -0.077 120.132 120.200 0.016 0.000 2.511 146 E HA 0.208 4.558 4.350 0.000 0.000 0.196 146 E C 1.816 178.412 176.600 -0.008 0.000 1.066 146 E CA 0.282 56.683 56.400 0.002 0.000 0.871 146 E CB -0.129 29.569 29.700 -0.003 0.000 0.863 146 E HN 0.594 nan 8.360 nan 0.000 0.520 147 A N 1.807 124.629 122.820 0.003 0.000 1.872 147 A HA -0.079 4.241 4.320 0.000 0.000 0.214 147 A C 1.556 179.131 177.584 -0.014 0.000 1.187 147 A CA 0.920 52.956 52.037 -0.002 0.000 0.614 147 A CB 0.115 19.123 19.000 0.013 0.000 0.826 147 A HN 0.081 nan 8.150 nan 0.000 0.442 148 N N -0.563 118.142 118.700 0.009 0.000 2.389 148 N HA 0.109 4.849 4.740 0.000 0.000 0.260 148 N C 0.607 176.091 175.510 -0.044 0.000 1.191 148 N CA -0.128 52.915 53.050 -0.012 0.000 0.885 148 N CB 0.301 38.871 38.487 0.138 0.000 1.162 148 N HN 0.330 nan 8.380 nan 0.000 0.512 149 R N 0.633 121.102 120.500 -0.051 0.000 2.366 149 R HA 0.077 4.417 4.340 0.000 0.000 0.201 149 R C 1.118 177.354 176.300 -0.107 0.000 1.057 149 R CA 0.113 56.189 56.100 -0.040 0.000 1.086 149 R CB 0.004 30.287 30.300 -0.028 0.000 0.914 149 R HN 0.195 nan 8.270 nan 0.000 0.476 150 A N -0.562 122.103 122.820 -0.260 0.000 2.014 150 A HA -0.114 4.206 4.320 0.000 0.000 0.218 150 A C 1.220 178.569 177.584 -0.392 0.000 1.163 150 A CA 0.812 52.588 52.037 -0.435 0.000 0.652 150 A CB -0.195 18.350 19.000 -0.757 0.000 0.808 150 A HN 0.468 nan 8.150 nan 0.000 0.449 151 Y N -0.851 119.436 120.300 -0.022 0.000 2.462 151 Y HA 0.379 4.929 4.550 0.000 0.000 0.261 151 Y C 1.611 177.264 175.900 -0.411 0.000 1.146 151 Y CA -0.053 57.934 58.100 -0.188 0.000 1.283 151 Y CB 0.187 38.569 38.460 -0.131 0.000 1.090 151 Y HN 0.250 nan 8.280 nan 0.000 0.526 152 A N 2.093 124.913 122.820 0.001 0.000 2.897 152 A HA 0.025 4.345 4.320 0.000 0.000 0.287 152 A C 0.292 177.877 177.584 0.002 0.000 1.748 152 A CA 0.536 52.564 52.037 -0.014 0.000 1.397 152 A CB -1.476 17.547 19.000 0.038 0.000 1.049 152 A HN 0.669 nan 8.150 nan 0.000 0.592 153 H N -0.526 118.390 119.070 -0.256 0.000 3.659 153 H HA 0.135 4.691 4.556 0.000 0.000 0.263 153 H C -0.806 174.382 175.328 -0.233 0.000 1.190 153 H CA -0.188 55.716 56.048 -0.240 0.000 1.055 153 H CB -1.063 28.546 29.762 -0.256 0.000 3.145 153 H HN 0.562 nan 8.280 nan 0.000 0.713 154 Y N 1.609 121.870 120.300 -0.064 0.000 2.845 154 Y HA 0.359 4.909 4.550 0.000 0.000 0.144 154 Y C 1.010 176.874 175.900 -0.059 0.000 0.890 154 Y CA -0.869 57.189 58.100 -0.069 0.000 1.725 154 Y CB 0.509 38.902 38.460 -0.112 0.000 1.172 154 Y HN -0.059 nan 8.280 nan 0.000 0.385 155 R N 0.277 120.848 120.500 0.117 0.000 2.368 155 R HA 0.303 4.643 4.340 0.000 0.000 0.302 155 R C -1.992 174.257 176.300 -0.085 0.000 1.002 155 R CA -0.097 55.905 56.100 -0.163 0.000 0.929 155 R CB 0.561 30.659 30.300 -0.337 0.000 1.073 155 R HN 0.615 nan 8.270 nan 0.000 0.464 156 W N 0.000 121.335 121.300 0.058 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.371 57.345 0.044 0.000 1.226 156 W CB 0.000 29.484 29.460 0.041 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535