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 2vvp_1_C DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.969 174.900 0.116 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 4 M N 1.016 120.830 119.600 0.356 0.000 2.404 4 M HA 0.525 5.005 4.480 -0.000 0.000 0.338 4 M C 0.301 176.636 176.300 0.058 0.000 1.150 4 M CA -1.007 54.376 55.300 0.138 0.000 1.016 4 M CB 1.953 34.561 32.600 0.014 0.000 1.672 4 M HN 0.656 nan 8.290 nan 0.000 0.448 5 R N 1.365 121.853 120.500 -0.020 0.000 2.298 5 R HA 0.558 4.898 4.340 -0.000 0.000 0.310 5 R C -1.509 174.690 176.300 -0.168 0.000 1.068 5 R CA -0.164 55.864 56.100 -0.120 0.000 0.957 5 R CB 0.534 30.755 30.300 -0.133 0.000 1.003 5 R HN 0.546 nan 8.270 nan 0.000 0.454 6 V N 6.108 125.883 119.914 -0.232 0.000 2.482 6 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 6 V C -1.150 174.814 176.094 -0.218 0.000 1.026 6 V CA -0.846 61.371 62.300 -0.137 0.000 0.856 6 V CB 1.313 33.113 31.823 -0.038 0.000 1.001 6 V HN 0.677 nan 8.190 nan 0.000 0.424 7 Y N 5.216 125.557 120.300 0.068 0.000 2.365 7 Y HA 0.632 5.182 4.550 0.000 0.000 0.340 7 Y C -0.036 175.903 175.900 0.064 0.000 1.016 7 Y CA -0.387 57.751 58.100 0.064 0.000 1.196 7 Y CB 1.153 39.651 38.460 0.063 0.000 1.167 7 Y HN 0.464 nan 8.280 nan 0.000 0.509 8 L N 3.088 124.415 121.223 0.173 0.000 2.346 8 L HA 0.858 5.198 4.340 -0.000 0.000 0.274 8 L C 0.342 177.283 176.870 0.119 0.000 1.007 8 L CA -0.354 54.554 54.840 0.114 0.000 0.818 8 L CB 2.034 44.124 42.059 0.052 0.000 1.284 8 L HN 0.749 nan 8.230 nan 0.000 0.424 9 G N 1.096 109.958 108.800 0.102 0.000 2.620 9 G HA2 0.872 4.832 3.960 -0.000 0.000 0.301 9 G HA3 0.872 4.832 3.960 -0.000 0.000 0.301 9 G C -1.873 173.062 174.900 0.058 0.000 1.347 9 G CA -0.381 44.790 45.100 0.118 0.000 0.971 9 G HN 0.820 nan 8.290 nan 0.000 0.488 10 A N 1.541 124.335 122.820 -0.042 0.000 2.577 10 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 10 A C -0.814 176.649 177.584 -0.202 0.000 1.060 10 A CA -0.583 51.417 52.037 -0.062 0.000 0.697 10 A CB 1.541 20.513 19.000 -0.047 0.000 1.281 10 A HN 0.958 nan 8.150 nan 0.000 0.402 11 D N 0.455 120.834 120.400 -0.034 0.000 2.478 11 D HA 0.177 4.817 4.640 -0.000 0.000 0.269 11 D C 1.453 177.685 176.300 -0.114 0.000 1.232 11 D CA 0.285 54.257 54.000 -0.048 0.000 1.059 11 D CB -0.086 40.734 40.800 0.033 0.000 1.104 11 D HN 0.738 nan 8.370 nan 0.000 0.566 12 H N -1.233 117.820 119.070 -0.028 0.000 2.390 12 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 12 H C 1.485 176.919 175.328 0.177 0.000 1.106 12 H CA 1.742 57.737 56.048 -0.089 0.000 1.297 12 H CB -0.678 28.820 29.762 -0.440 0.000 1.375 12 H HN 0.447 nan 8.280 nan 0.000 0.509 13 A N 0.968 123.615 122.820 -0.288 0.000 2.066 13 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 13 A C 2.578 180.177 177.584 0.026 0.000 1.157 13 A CA 1.055 53.074 52.037 -0.031 0.000 0.670 13 A CB -0.599 18.310 19.000 -0.153 0.000 0.804 13 A HN 0.613 nan 8.150 nan 0.000 0.453 14 G N -2.876 105.926 108.800 0.003 0.000 3.324 14 G HA2 0.184 4.144 3.960 -0.000 0.000 0.251 14 G HA3 0.184 4.144 3.960 -0.000 0.000 0.251 14 G C 0.993 175.929 174.900 0.059 0.000 1.072 14 G CA 0.522 45.636 45.100 0.023 0.000 0.787 14 G HN 0.442 nan 8.290 nan 0.000 0.537 15 Y N 1.741 122.050 120.300 0.015 0.000 2.097 15 Y HA -0.153 4.396 4.550 -0.000 0.000 0.282 15 Y C 2.553 178.476 175.900 0.039 0.000 1.152 15 Y CA 2.100 60.216 58.100 0.026 0.000 1.136 15 Y CB 0.226 38.751 38.460 0.108 0.000 0.975 15 Y HN 0.170 nan 8.280 nan 0.000 0.498 16 E N 0.111 120.332 120.200 0.035 0.000 2.077 16 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 16 E C 2.210 178.730 176.600 -0.133 0.000 0.989 16 E CA 1.276 57.617 56.400 -0.098 0.000 0.800 16 E CB -0.761 28.961 29.700 0.036 0.000 0.746 16 E HN 0.475 nan 8.360 nan 0.000 0.452 17 L N 1.864 123.047 121.223 -0.066 0.000 2.017 17 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 17 L C 2.375 179.189 176.870 -0.093 0.000 1.073 17 L CA 1.938 56.741 54.840 -0.061 0.000 0.745 17 L CB -0.554 41.491 42.059 -0.023 0.000 0.894 17 L HN -0.007 nan 8.230 nan 0.000 0.432 18 K N -1.257 119.071 120.400 -0.120 0.000 2.044 18 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 18 K C 2.054 178.559 176.600 -0.158 0.000 1.049 18 K CA 1.794 58.005 56.287 -0.126 0.000 0.927 18 K CB -0.076 32.344 32.500 -0.135 0.000 0.713 18 K HN 0.375 nan 8.250 nan 0.000 0.443 19 Q N 0.493 120.128 119.800 -0.274 0.000 2.084 19 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 19 Q C 2.139 178.070 176.000 -0.115 0.000 0.978 19 Q CA 1.473 57.136 55.803 -0.235 0.000 0.844 19 Q CB -0.244 28.277 28.738 -0.362 0.000 0.898 19 Q HN 0.401 nan 8.270 nan 0.000 0.426 20 R N 0.048 120.490 120.500 -0.097 0.000 2.081 20 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 20 R C 2.423 178.723 176.300 0.000 0.000 1.131 20 R CA 1.031 57.107 56.100 -0.040 0.000 0.960 20 R CB -0.356 29.918 30.300 -0.044 0.000 0.856 20 R HN 0.250 nan 8.270 nan 0.000 0.436 21 I N 0.682 121.243 120.570 -0.015 0.000 2.252 21 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 21 I C 2.273 178.427 176.117 0.062 0.000 1.102 21 I CA 1.251 62.569 61.300 0.030 0.000 1.385 21 I CB -0.225 37.774 38.000 -0.001 0.000 1.064 21 I HN 0.123 nan 8.210 nan 0.000 0.414 22 I N 0.606 121.183 120.570 0.013 0.000 2.163 22 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 22 I C 2.631 178.764 176.117 0.026 0.000 1.085 22 I CA 1.435 62.742 61.300 0.011 0.000 1.347 22 I CB -0.311 37.678 38.000 -0.017 0.000 1.044 22 I HN 0.231 nan 8.210 nan 0.000 0.408 23 E N 0.569 120.784 120.200 0.026 0.000 2.077 23 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 23 E C 2.080 178.714 176.600 0.057 0.000 0.989 23 E CA 1.682 58.100 56.400 0.030 0.000 0.800 23 E CB -0.277 29.437 29.700 0.023 0.000 0.746 23 E HN 0.518 nan 8.360 nan 0.000 0.452 24 H N -0.247 118.823 119.070 -0.000 0.000 2.352 24 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 24 H C 1.951 177.305 175.328 0.043 0.000 1.097 24 H CA 2.053 58.109 56.048 0.014 0.000 1.311 24 H CB -0.245 29.523 29.762 0.009 0.000 1.377 24 H HN 0.191 nan 8.280 nan 0.000 0.504 25 L N 0.034 121.291 121.223 0.058 0.000 2.083 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 25 L C 2.529 179.413 176.870 0.024 0.000 1.083 25 L CA 1.479 56.356 54.840 0.061 0.000 0.752 25 L CB -0.310 41.802 42.059 0.088 0.000 0.899 25 L HN 0.283 nan 8.230 nan 0.000 0.433 26 K N -0.165 120.232 120.400 -0.005 0.000 2.026 26 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 26 K C 2.122 178.683 176.600 -0.066 0.000 1.048 26 K CA 1.461 57.732 56.287 -0.027 0.000 0.929 26 K CB -0.162 32.328 32.500 -0.017 0.000 0.713 26 K HN 0.357 nan 8.250 nan 0.000 0.439 27 Q N -0.150 119.599 119.800 -0.086 0.000 2.291 27 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 27 Q C 1.439 177.346 176.000 -0.154 0.000 0.976 27 Q CA 1.671 57.409 55.803 -0.108 0.000 0.875 27 Q CB 0.025 28.704 28.738 -0.099 0.000 0.927 27 Q HN 0.417 nan 8.270 nan 0.000 0.450 28 T N -4.376 110.055 114.554 -0.204 0.000 3.134 28 T HA 0.418 4.767 4.350 -0.000 0.000 0.260 28 T C 1.018 175.550 174.700 -0.281 0.000 1.027 28 T CA 0.170 62.148 62.100 -0.204 0.000 0.913 28 T CB 0.851 69.584 68.868 -0.225 0.000 1.046 28 T HN 0.343 nan 8.240 nan 0.000 0.553 29 G N 1.375 110.022 108.800 -0.255 0.000 2.132 29 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.234 29 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.234 29 G C -0.134 174.517 174.900 -0.415 0.000 0.989 29 G CA -0.152 44.761 45.100 -0.312 0.000 0.676 29 G HN 0.695 nan 8.290 nan 0.000 0.522 30 H N -0.298 118.730 119.070 -0.069 0.000 2.630 30 H HA 0.601 5.157 4.556 -0.000 0.000 0.343 30 H C -0.112 175.179 175.328 -0.061 0.000 1.232 30 H CA -0.425 55.586 56.048 -0.061 0.000 1.294 30 H CB 1.546 31.275 29.762 -0.054 0.000 1.746 30 H HN 0.299 nan 8.280 nan 0.000 0.593 31 E N 2.520 122.760 120.200 0.068 0.000 2.546 31 E HA 0.230 4.580 4.350 -0.000 0.000 0.227 31 E C -2.633 173.933 176.600 -0.058 0.000 1.009 31 E CA -2.045 54.347 56.400 -0.014 0.000 0.813 31 E CB 0.769 30.445 29.700 -0.039 0.000 1.269 31 E HN 0.283 nan 8.360 nan 0.000 0.432 32 P HA 0.185 nan 4.420 nan 0.000 0.280 32 P C -0.550 176.702 177.300 -0.079 0.000 1.244 32 P CA -0.308 62.757 63.100 -0.059 0.000 0.784 32 P CB 1.066 32.758 31.700 -0.012 0.000 0.913 33 I N 2.673 123.172 120.570 -0.118 0.000 2.418 33 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 33 I C 0.164 176.314 176.117 0.054 0.000 1.008 33 I CA -0.646 60.622 61.300 -0.053 0.000 1.104 33 I CB 1.325 39.242 38.000 -0.139 0.000 1.264 33 I HN 0.265 nan 8.210 nan 0.000 0.438 34 D N 5.161 125.602 120.400 0.069 0.000 2.316 34 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 34 D C 0.571 176.948 176.300 0.129 0.000 1.171 34 D CA -0.183 53.867 54.000 0.083 0.000 0.856 34 D CB 1.113 41.946 40.800 0.055 0.000 1.090 34 D HN 0.513 nan 8.370 nan 0.000 0.476 35 C N 3.209 122.605 119.300 0.160 0.000 2.697 35 C HA 0.568 5.028 4.460 -0.000 0.000 0.267 35 C C 1.184 176.319 174.990 0.241 0.000 1.278 35 C CA 0.326 59.464 59.018 0.200 0.000 1.708 35 C CB -1.383 26.489 27.740 0.219 0.000 1.860 35 C HN 0.855 nan 8.230 nan 0.000 0.589 36 G N 0.314 109.190 108.800 0.126 0.000 2.612 36 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 36 G HA3 0.351 4.311 3.960 -0.000 0.000 0.686 36 G C -0.413 174.166 174.900 -0.535 0.000 1.274 36 G CA -0.522 44.562 45.100 -0.028 0.000 0.849 36 G HN 0.813 nan 8.290 nan 0.000 0.595 37 A N -0.466 121.730 122.820 -1.040 0.000 2.445 37 A HA 0.635 4.955 4.320 -0.000 0.000 0.242 37 A C 1.548 179.109 177.584 -0.039 0.000 1.075 37 A CA 0.474 52.125 52.037 -0.644 0.000 0.777 37 A CB 0.322 18.969 19.000 -0.587 0.000 1.013 37 A HN 1.351 nan 8.150 nan 0.000 0.493 38 L N 0.585 121.828 121.223 0.033 0.000 2.567 38 L HA 0.171 4.511 4.340 -0.000 0.000 0.225 38 L C 1.161 178.114 176.870 0.138 0.000 1.119 38 L CA 0.422 55.343 54.840 0.135 0.000 0.871 38 L CB -0.459 41.662 42.059 0.103 0.000 1.036 38 L HN 0.925 nan 8.230 nan 0.000 0.459 39 R N -2.425 118.011 120.500 -0.107 0.000 2.766 39 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 39 R C -1.374 174.395 176.300 -0.885 0.000 1.035 39 R CA -0.868 55.003 56.100 -0.382 0.000 0.911 39 R CB 0.833 31.058 30.300 -0.126 0.000 1.243 39 R HN -0.209 nan 8.270 nan 0.000 0.460 40 Y N 1.706 121.408 120.300 -0.997 0.000 2.480 40 Y HA 0.217 4.767 4.550 0.000 0.000 0.341 40 Y C -0.832 174.903 175.900 -0.275 0.000 1.031 40 Y CA 0.310 58.017 58.100 -0.653 0.000 1.295 40 Y CB 0.830 39.085 38.460 -0.341 0.000 1.162 40 Y HN 0.640 nan 8.280 nan 0.000 0.523 41 D N 5.221 125.238 120.400 -0.639 0.000 2.473 41 D HA 0.299 4.938 4.640 -0.000 0.000 0.253 41 D C 0.423 176.318 176.300 -0.674 0.000 1.233 41 D CA -0.038 53.685 54.000 -0.461 0.000 0.908 41 D CB 1.471 42.150 40.800 -0.200 0.000 1.170 41 D HN 0.712 nan 8.370 nan 0.000 0.558 42 A N 3.526 125.876 122.820 -0.783 0.000 2.076 42 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 42 A C 1.210 178.264 177.584 -0.884 0.000 1.160 42 A CA 1.277 52.819 52.037 -0.826 0.000 0.653 42 A CB 0.034 18.863 19.000 -0.284 0.000 0.801 42 A HN 0.567 nan 8.150 nan 0.000 0.455 43 D N -0.096 120.021 120.400 -0.473 0.000 2.398 43 D HA 0.050 4.690 4.640 -0.000 0.000 0.210 43 D C -0.174 176.068 176.300 -0.097 0.000 1.094 43 D CA 0.126 53.962 54.000 -0.274 0.000 0.839 43 D CB -0.034 40.680 40.800 -0.145 0.000 0.963 43 D HN 0.660 nan 8.370 nan 0.000 0.506 44 D N 0.470 120.867 120.400 -0.004 0.000 2.371 44 D HA 0.081 4.721 4.640 -0.000 0.000 0.242 44 D C -0.159 176.306 176.300 0.275 0.000 1.218 44 D CA -0.010 54.089 54.000 0.165 0.000 0.945 44 D CB 0.863 41.799 40.800 0.226 0.000 1.137 44 D HN -0.297 nan 8.370 nan 0.000 0.464 45 D N -0.257 120.257 120.400 0.190 0.000 2.425 45 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 45 D C 0.488 176.813 176.300 0.041 0.000 1.080 45 D CA -0.493 53.540 54.000 0.055 0.000 0.836 45 D CB 0.847 41.590 40.800 -0.097 0.000 1.125 45 D HN 0.536 nan 8.370 nan 0.000 0.525 46 Y N 2.121 122.505 120.300 0.140 0.000 2.224 46 Y HA 0.023 4.573 4.550 -0.000 0.000 0.289 46 Y C -1.134 174.826 175.900 0.099 0.000 1.146 46 Y CA 0.706 58.923 58.100 0.196 0.000 1.182 46 Y CB -1.910 36.610 38.460 0.100 0.000 0.983 46 Y HN 0.251 nan 8.280 nan 0.000 0.524 47 P HA -0.234 nan 4.420 nan 0.000 0.215 47 P C 1.802 179.027 177.300 -0.126 0.000 1.157 47 P CA 2.758 65.726 63.100 -0.219 0.000 0.874 47 P CB -0.214 31.275 31.700 -0.353 0.000 0.790 48 A N -1.348 121.304 122.820 -0.280 0.000 1.908 48 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 48 A C 2.012 179.458 177.584 -0.230 0.000 1.181 48 A CA 1.594 53.441 52.037 -0.317 0.000 0.627 48 A CB -1.856 16.848 19.000 -0.493 0.000 0.818 48 A HN 0.150 nan 8.150 nan 0.000 0.445 49 F N -0.489 119.482 119.950 0.035 0.000 2.186 49 F HA -0.193 4.334 4.527 0.000 0.000 0.299 49 F C 2.615 178.454 175.800 0.064 0.000 1.090 49 F CA 0.932 58.967 58.000 0.058 0.000 1.307 49 F CB -0.619 38.429 39.000 0.079 0.000 1.019 49 F HN 0.242 nan 8.300 nan 0.000 0.489 50 C N 0.239 119.686 119.300 0.244 0.000 2.466 50 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 50 C C 2.713 177.763 174.990 0.100 0.000 1.288 50 C CA 0.243 59.365 59.018 0.174 0.000 1.722 50 C CB -1.020 26.840 27.740 0.201 0.000 2.017 50 C HN 0.415 nan 8.230 nan 0.000 0.488 51 I N 1.871 122.477 120.570 0.061 0.000 2.226 51 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 51 I C 2.782 178.904 176.117 0.008 0.000 1.100 51 I CA 1.637 62.949 61.300 0.019 0.000 1.374 51 I CB -0.553 37.439 38.000 -0.014 0.000 1.057 51 I HN 0.282 nan 8.210 nan 0.000 0.413 52 A N 0.775 123.607 122.820 0.021 0.000 1.858 52 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 52 A C 2.561 180.145 177.584 0.001 0.000 1.190 52 A CA 2.032 54.079 52.037 0.015 0.000 0.617 52 A CB -0.997 18.039 19.000 0.060 0.000 0.827 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 A N -0.254 122.603 122.820 0.061 0.000 1.877 53 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 53 A C 2.529 180.111 177.584 -0.004 0.000 1.186 53 A CA 2.307 54.386 52.037 0.069 0.000 0.620 53 A CB -1.078 18.009 19.000 0.144 0.000 0.822 53 A HN 1.095 nan 8.150 nan 0.000 0.443 54 A N -1.152 121.676 122.820 0.014 0.000 1.898 54 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 54 A C 2.308 179.863 177.584 -0.050 0.000 1.181 54 A CA 2.252 54.289 52.037 0.000 0.000 0.620 54 A CB -1.275 17.737 19.000 0.020 0.000 0.819 54 A HN 0.430 nan 8.150 nan 0.000 0.442 55 T N -0.220 114.295 114.554 -0.064 0.000 2.708 55 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 55 T C 2.077 176.684 174.700 -0.156 0.000 1.037 55 T CA 1.662 63.712 62.100 -0.084 0.000 1.146 55 T CB -0.243 68.585 68.868 -0.066 0.000 0.865 55 T HN 0.507 nan 8.240 nan 0.000 0.435 56 R N 0.452 120.790 120.500 -0.270 0.000 2.081 56 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 56 R C 2.800 178.750 176.300 -0.582 0.000 1.131 56 R CA 1.588 57.372 56.100 -0.528 0.000 0.960 56 R CB -0.683 29.104 30.300 -0.854 0.000 0.856 56 R HN 0.322 nan 8.270 nan 0.000 0.436 57 T N 0.766 115.068 114.554 -0.420 0.000 2.684 57 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 57 T C 1.991 176.674 174.700 -0.029 0.000 1.036 57 T CA 1.479 63.531 62.100 -0.080 0.000 1.148 57 T CB -0.225 68.690 68.868 0.078 0.000 0.863 57 T HN -0.003 nan 8.240 nan 0.000 0.436 58 V N 1.661 121.545 119.914 -0.050 0.000 2.407 58 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 58 V C 2.751 178.826 176.094 -0.031 0.000 1.055 58 V CA 1.633 63.916 62.300 -0.029 0.000 1.049 58 V CB -1.047 30.758 31.823 -0.030 0.000 0.662 58 V HN 0.546 nan 8.190 nan 0.000 0.455 59 A N -0.823 121.962 122.820 -0.059 0.000 2.206 59 A HA -0.062 4.258 4.320 -0.000 0.000 0.211 59 A C 1.220 178.797 177.584 -0.012 0.000 1.158 59 A CA 1.114 53.125 52.037 -0.043 0.000 0.761 59 A CB -0.203 18.758 19.000 -0.066 0.000 0.801 59 A HN 0.501 nan 8.150 nan 0.000 0.473 60 D N -0.181 120.223 120.400 0.008 0.000 2.502 60 D HA 0.329 4.969 4.640 -0.000 0.000 0.301 60 D C -3.023 173.327 176.300 0.082 0.000 1.202 60 D CA -2.348 51.697 54.000 0.076 0.000 0.878 60 D CB 0.588 41.496 40.800 0.180 0.000 1.062 60 D HN 0.013 nan 8.370 nan 0.000 0.499 61 P HA 0.251 nan 4.420 nan 0.000 0.264 61 P C 0.979 178.309 177.300 0.051 0.000 1.193 61 P CA 0.603 63.727 63.100 0.041 0.000 0.763 61 P CB 1.032 32.750 31.700 0.029 0.000 0.810 62 G N 1.635 110.463 108.800 0.045 0.000 2.254 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 62 G C 0.413 175.340 174.900 0.045 0.000 1.003 62 G CA 0.221 45.347 45.100 0.043 0.000 0.622 62 G HN 0.795 nan 8.290 nan 0.000 0.507 63 S N 0.306 116.056 115.700 0.084 0.000 2.645 63 S HA 0.840 5.310 4.470 -0.000 0.000 0.266 63 S C 0.205 174.866 174.600 0.100 0.000 1.258 63 S CA -0.366 57.900 58.200 0.109 0.000 0.990 63 S CB 1.866 65.229 63.200 0.271 0.000 0.967 63 S HN 0.768 nan 8.310 nan 0.000 0.556 64 L N -0.164 121.119 121.223 0.101 0.000 2.257 64 L HA 0.867 5.207 4.340 -0.000 0.000 0.257 64 L C 0.422 177.455 176.870 0.271 0.000 1.033 64 L CA -0.941 53.986 54.840 0.145 0.000 0.835 64 L CB 2.215 44.262 42.059 -0.020 0.000 1.398 64 L HN 0.946 nan 8.230 nan 0.000 0.429 65 G N 0.344 109.352 108.800 0.348 0.000 2.690 65 G HA2 0.782 4.741 3.960 -0.000 0.000 0.293 65 G HA3 0.782 4.741 3.960 -0.000 0.000 0.293 65 G C -1.625 173.388 174.900 0.188 0.000 1.399 65 G CA -0.384 44.883 45.100 0.279 0.000 0.890 65 G HN 0.378 nan 8.290 nan 0.000 0.485 66 I N 0.877 121.509 120.570 0.103 0.000 2.534 66 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 66 I C -0.381 175.740 176.117 0.007 0.000 1.077 66 I CA -1.212 60.076 61.300 -0.019 0.000 1.051 66 I CB 2.290 40.277 38.000 -0.023 0.000 1.234 66 I HN 0.429 nan 8.210 nan 0.000 0.425 67 V N 5.103 125.003 119.914 -0.024 0.000 2.495 67 V HA 0.664 4.783 4.120 -0.000 0.000 0.298 67 V C -0.900 175.182 176.094 -0.020 0.000 1.031 67 V CA -0.587 61.719 62.300 0.011 0.000 0.871 67 V CB 2.051 33.897 31.823 0.039 0.000 0.988 67 V HN 0.446 nan 8.190 nan 0.000 0.432 68 L N 4.482 125.699 121.223 -0.009 0.000 2.386 68 L HA 1.003 5.343 4.340 -0.000 0.000 0.271 68 L C 0.496 177.342 176.870 -0.041 0.000 0.993 68 L CA 0.228 55.051 54.840 -0.027 0.000 0.819 68 L CB 1.278 43.323 42.059 -0.023 0.000 1.294 68 L HN 1.080 nan 8.230 nan 0.000 0.414 69 G N 0.538 109.294 108.800 -0.072 0.000 2.846 69 G HA2 0.484 4.443 3.960 -0.000 0.000 0.299 69 G HA3 0.484 4.443 3.960 -0.000 0.000 0.299 69 G C 0.516 175.359 174.900 -0.095 0.000 1.242 69 G CA 0.177 45.208 45.100 -0.115 0.000 0.800 69 G HN 0.626 nan 8.290 nan 0.000 0.538 70 G N -0.107 108.626 108.800 -0.112 0.000 2.433 70 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 70 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 70 G C 1.903 176.756 174.900 -0.078 0.000 1.186 70 G CA 2.751 47.809 45.100 -0.071 0.000 0.779 70 G HN 1.438 nan 8.290 nan 0.000 0.543 71 S N -1.767 113.871 115.700 -0.103 0.000 2.514 71 S HA 0.397 4.867 4.470 -0.000 0.000 0.223 71 S C 1.937 176.487 174.600 -0.083 0.000 1.046 71 S CA 0.995 59.137 58.200 -0.097 0.000 0.914 71 S CB 0.418 63.555 63.200 -0.104 0.000 0.807 71 S HN 1.631 nan 8.310 nan 0.000 0.497 72 G N 1.894 110.626 108.800 -0.113 0.000 2.199 72 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.254 72 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.254 72 G C 0.922 175.755 174.900 -0.112 0.000 0.982 72 G CA 0.454 45.495 45.100 -0.098 0.000 0.632 72 G HN 0.450 nan 8.290 nan 0.000 0.529 73 N N 0.895 119.518 118.700 -0.128 0.000 2.148 73 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 73 N C 2.451 177.886 175.510 -0.125 0.000 1.031 73 N CA 1.847 54.837 53.050 -0.101 0.000 0.848 73 N CB -0.909 37.529 38.487 -0.082 0.000 1.005 73 N HN 0.493 nan 8.380 nan 0.000 0.427 74 G N 1.156 109.816 108.800 -0.234 0.000 2.469 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 74 G C 1.463 176.231 174.900 -0.220 0.000 1.136 74 G CA 0.976 45.906 45.100 -0.283 0.000 0.759 74 G HN 0.313 nan 8.290 nan 0.000 0.562 75 E N 0.680 120.679 120.200 -0.334 0.000 2.051 75 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 75 E C 2.628 179.235 176.600 0.011 0.000 0.991 75 E CA 1.707 58.051 56.400 -0.092 0.000 0.799 75 E CB -0.383 29.253 29.700 -0.106 0.000 0.748 75 E HN 0.721 nan 8.360 nan 0.000 0.449 76 Q N 0.613 120.399 119.800 -0.023 0.000 2.119 76 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 76 Q C 1.994 178.009 176.000 0.025 0.000 0.972 76 Q CA 1.392 57.195 55.803 0.000 0.000 0.847 76 Q CB -0.613 28.117 28.738 -0.014 0.000 0.903 76 Q HN 0.315 nan 8.270 nan 0.000 0.433 77 I N 1.193 121.780 120.570 0.029 0.000 2.163 77 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 77 I C 2.477 178.639 176.117 0.076 0.000 1.085 77 I CA 1.231 62.561 61.300 0.051 0.000 1.347 77 I CB -0.593 37.441 38.000 0.056 0.000 1.044 77 I HN 0.425 nan 8.210 nan 0.000 0.408 78 A N 0.717 123.608 122.820 0.119 0.000 1.858 78 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 78 A C 2.563 180.194 177.584 0.078 0.000 1.190 78 A CA 1.981 54.091 52.037 0.121 0.000 0.617 78 A CB -1.022 18.101 19.000 0.204 0.000 0.827 78 A HN 0.432 nan 8.150 nan 0.000 0.443 79 A N 0.192 123.056 122.820 0.074 0.000 1.908 79 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 79 A C 1.866 179.474 177.584 0.040 0.000 1.181 79 A CA 1.840 53.907 52.037 0.052 0.000 0.627 79 A CB -0.716 18.310 19.000 0.044 0.000 0.818 79 A HN 0.558 nan 8.150 nan 0.000 0.445 80 N N -0.197 118.528 118.700 0.042 0.000 2.453 80 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 80 N C 1.128 176.666 175.510 0.047 0.000 1.041 80 N CA 0.763 53.837 53.050 0.041 0.000 0.900 80 N CB -0.098 38.413 38.487 0.040 0.000 0.961 80 N HN 0.352 nan 8.380 nan 0.000 0.443 81 K N 0.489 120.917 120.400 0.046 0.000 2.365 81 K HA 0.086 4.406 4.320 -0.000 0.000 0.199 81 K C 0.302 176.923 176.600 0.035 0.000 1.045 81 K CA 0.024 56.337 56.287 0.045 0.000 0.962 81 K CB -0.138 32.385 32.500 0.039 0.000 0.759 81 K HN -0.014 nan 8.250 nan 0.000 0.469 82 V N 4.301 124.231 119.914 0.026 0.000 2.508 82 V HA 0.058 4.178 4.120 -0.000 0.000 0.281 82 V C -2.231 173.871 176.094 0.013 0.000 1.041 82 V CA -1.590 60.717 62.300 0.012 0.000 1.016 82 V CB 0.512 32.338 31.823 0.004 0.000 0.984 82 V HN 0.031 nan 8.190 nan 0.000 0.478 83 P HA 0.174 nan 4.420 nan 0.000 0.262 83 P C 0.992 178.289 177.300 -0.004 0.000 1.182 83 P CA 1.418 64.518 63.100 -0.000 0.000 0.761 83 P CB 0.483 32.173 31.700 -0.017 0.000 0.795 84 G N 2.002 110.803 108.800 0.001 0.000 2.225 84 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 84 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 84 G C 0.411 175.307 174.900 -0.006 0.000 0.988 84 G CA 0.023 45.120 45.100 -0.005 0.000 0.625 84 G HN 0.862 nan 8.290 nan 0.000 0.527 85 A N 0.202 123.024 122.820 0.004 0.000 2.354 85 A HA 0.797 5.117 4.320 -0.000 0.000 0.269 85 A C 0.528 178.118 177.584 0.010 0.000 1.109 85 A CA -0.042 52.000 52.037 0.007 0.000 0.800 85 A CB 0.437 19.446 19.000 0.015 0.000 1.045 85 A HN 0.483 nan 8.150 nan 0.000 0.489 86 R N 1.211 121.713 120.500 0.004 0.000 2.422 86 R HA 0.404 4.744 4.340 -0.000 0.000 0.307 86 R C -1.564 174.745 176.300 0.016 0.000 1.004 86 R CA -0.234 55.868 56.100 0.004 0.000 0.882 86 R CB 1.561 31.846 30.300 -0.025 0.000 1.164 86 R HN 0.650 nan 8.270 nan 0.000 0.489 87 C N 3.576 122.886 119.300 0.016 0.000 2.293 87 C HA 0.708 5.168 4.460 -0.000 0.000 0.323 87 C C 0.595 175.583 174.990 -0.004 0.000 1.240 87 C CA -0.291 58.730 59.018 0.005 0.000 1.497 87 C CB -0.164 27.580 27.740 0.006 0.000 2.171 87 C HN 0.927 nan 8.230 nan 0.000 0.465 88 A N 4.804 127.614 122.820 -0.017 0.000 2.287 88 A HA 0.654 4.974 4.320 -0.000 0.000 0.273 88 A C -0.620 176.947 177.584 -0.029 0.000 1.091 88 A CA -0.474 51.556 52.037 -0.012 0.000 0.817 88 A CB 0.401 19.397 19.000 -0.007 0.000 1.069 88 A HN 0.984 nan 8.150 nan 0.000 0.492 89 L N 1.543 122.780 121.223 0.023 0.000 2.257 89 L HA 0.603 4.943 4.340 -0.000 0.000 0.290 89 L C 0.336 177.267 176.870 0.102 0.000 1.044 89 L CA 0.089 54.962 54.840 0.056 0.000 0.810 89 L CB 0.683 42.799 42.059 0.095 0.000 1.193 89 L HN 0.702 nan 8.230 nan 0.000 0.425 90 A N 6.614 129.444 122.820 0.017 0.000 2.252 90 A HA 0.467 4.787 4.320 -0.000 0.000 0.309 90 A C 0.112 177.742 177.584 0.077 0.000 1.285 90 A CA -0.567 51.444 52.037 -0.043 0.000 0.900 90 A CB -0.010 18.889 19.000 -0.169 0.000 1.157 90 A HN 0.945 nan 8.150 nan 0.000 0.536 91 W N 2.411 123.697 121.300 -0.023 0.000 2.862 91 W HA 0.395 5.055 4.660 -0.000 0.000 0.376 91 W C -0.223 176.289 176.519 -0.011 0.000 1.028 91 W CA 0.319 57.706 57.345 0.071 0.000 1.757 91 W CB -1.000 28.535 29.460 0.126 0.000 1.128 91 W HN 0.897 nan 8.180 nan 0.000 0.566 92 S N -1.386 114.075 115.700 -0.398 0.000 2.587 92 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 92 S C 0.178 174.576 174.600 -0.337 0.000 1.154 92 S CA -0.387 57.566 58.200 -0.412 0.000 0.824 92 S CB 2.226 65.016 63.200 -0.683 0.000 1.118 92 S HN -0.200 nan 8.310 nan 0.000 0.462 93 V N 1.686 121.457 119.914 -0.237 0.000 2.332 93 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 93 V C 2.923 178.908 176.094 -0.182 0.000 1.055 93 V CA 2.585 64.784 62.300 -0.169 0.000 1.038 93 V CB -1.017 30.737 31.823 -0.114 0.000 0.651 93 V HN 0.989 nan 8.190 nan 0.000 0.450 94 Q N 0.166 119.825 119.800 -0.235 0.000 2.061 94 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 94 Q C 2.315 178.160 176.000 -0.258 0.000 0.984 94 Q CA 2.599 58.266 55.803 -0.227 0.000 0.846 94 Q CB -0.199 28.391 28.738 -0.246 0.000 0.902 94 Q HN 0.834 nan 8.270 nan 0.000 0.421 95 T N -2.187 112.135 114.554 -0.386 0.000 2.942 95 T HA 0.112 4.462 4.350 -0.000 0.000 0.265 95 T C 1.881 176.465 174.700 -0.194 0.000 1.062 95 T CA 0.798 62.691 62.100 -0.344 0.000 1.139 95 T CB -0.332 68.198 68.868 -0.563 0.000 0.883 95 T HN 0.343 nan 8.240 nan 0.000 0.468 96 A N 2.089 124.808 122.820 -0.169 0.000 1.877 96 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 96 A C 2.826 180.437 177.584 0.045 0.000 1.186 96 A CA 1.964 53.981 52.037 -0.032 0.000 0.620 96 A CB -1.454 17.535 19.000 -0.018 0.000 0.822 96 A HN 0.724 nan 8.150 nan 0.000 0.443 97 A N -0.325 122.481 122.820 -0.023 0.000 1.877 97 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 97 A C 2.170 179.743 177.584 -0.019 0.000 1.186 97 A CA 1.517 53.549 52.037 -0.009 0.000 0.620 97 A CB -0.671 18.306 19.000 -0.039 0.000 0.822 97 A HN 0.466 nan 8.150 nan 0.000 0.443 98 L N -0.664 120.501 121.223 -0.097 0.000 2.131 98 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 98 L C 3.071 179.902 176.870 -0.065 0.000 1.092 98 L CA 0.879 55.611 54.840 -0.179 0.000 0.759 98 L CB -0.551 41.323 42.059 -0.308 0.000 0.903 98 L HN 0.453 nan 8.230 nan 0.000 0.435 99 A N -0.003 122.813 122.820 -0.008 0.000 1.917 99 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 99 A C 2.409 180.056 177.584 0.105 0.000 1.182 99 A CA 1.540 53.611 52.037 0.057 0.000 0.633 99 A CB -0.366 18.686 19.000 0.086 0.000 0.819 99 A HN 0.261 nan 8.150 nan 0.000 0.448 100 R N -0.302 120.278 120.500 0.134 0.000 2.057 100 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 100 R C 2.024 178.478 176.300 0.258 0.000 1.136 100 R CA 1.567 57.752 56.100 0.142 0.000 0.952 100 R CB -0.929 29.418 30.300 0.079 0.000 0.848 100 R HN 0.754 nan 8.270 nan 0.000 0.430 101 E N -0.442 119.885 120.200 0.211 0.000 2.051 101 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 101 E C 1.996 178.808 176.600 0.353 0.000 0.991 101 E CA 1.176 57.742 56.400 0.276 0.000 0.799 101 E CB -0.057 29.769 29.700 0.210 0.000 0.748 101 E HN 0.575 nan 8.360 nan 0.000 0.449 102 H N -0.836 118.200 119.070 -0.057 0.000 2.406 102 H HA 0.144 4.700 4.556 -0.000 0.000 0.304 102 H C 1.319 176.562 175.328 -0.141 0.000 1.042 102 H CA 0.578 56.350 56.048 -0.459 0.000 1.360 102 H CB 0.326 29.850 29.762 -0.397 0.000 1.448 102 H HN 0.099 nan 8.280 nan 0.000 0.553 103 N N 0.802 119.551 118.700 0.081 0.000 2.373 103 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 103 N C 0.193 175.582 175.510 -0.201 0.000 1.082 103 N CA -0.050 52.991 53.050 -0.015 0.000 0.885 103 N CB 0.310 38.803 38.487 0.010 0.000 0.977 103 N HN 0.139 nan 8.380 nan 0.000 0.462 104 N N 1.025 119.549 118.700 -0.292 0.000 2.716 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 104 N C -0.833 174.510 175.510 -0.278 0.000 1.033 104 N CA 0.508 53.206 53.050 -0.587 0.000 0.727 104 N CB -1.175 36.378 38.487 -1.556 0.000 0.950 104 N HN 0.370 nan 8.380 nan 0.000 0.541 105 A N 0.524 123.301 122.820 -0.071 0.000 2.515 105 A HA 0.147 4.467 4.320 -0.000 0.000 0.263 105 A C 1.248 178.897 177.584 0.109 0.000 1.096 105 A CA 0.174 52.229 52.037 0.031 0.000 0.769 105 A CB 0.256 19.315 19.000 0.098 0.000 1.040 105 A HN 0.523 nan 8.150 nan 0.000 0.505 106 Q N 1.599 121.440 119.800 0.068 0.000 2.311 106 Q HA 0.193 4.533 4.340 -0.000 0.000 0.203 106 Q C -0.401 175.783 176.000 0.307 0.000 0.954 106 Q CA 0.906 56.784 55.803 0.125 0.000 0.885 106 Q CB -0.195 28.578 28.738 0.059 0.000 0.963 106 Q HN 0.710 nan 8.270 nan 0.000 0.471 107 L N 0.192 121.553 121.223 0.230 0.000 2.354 107 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 107 L C -0.654 176.136 176.870 -0.133 0.000 1.008 107 L CA -1.072 53.843 54.840 0.125 0.000 0.819 107 L CB 1.967 44.061 42.059 0.058 0.000 1.339 107 L HN 0.053 nan 8.230 nan 0.000 0.420 108 I N -1.618 118.661 120.570 -0.484 0.000 2.689 108 I HA 0.916 5.086 4.170 -0.000 0.000 0.299 108 I C 0.113 176.067 176.117 -0.271 0.000 1.059 108 I CA -0.701 60.316 61.300 -0.471 0.000 1.055 108 I CB 2.046 39.560 38.000 -0.811 0.000 1.243 108 I HN 0.533 nan 8.210 nan 0.000 0.425 109 G N 5.288 113.994 108.800 -0.156 0.000 2.400 109 G HA2 0.729 4.689 3.960 -0.000 0.000 0.301 109 G HA3 0.729 4.689 3.960 -0.000 0.000 0.301 109 G C -0.799 174.054 174.900 -0.078 0.000 1.154 109 G CA -0.689 44.353 45.100 -0.096 0.000 0.852 109 G HN 0.631 nan 8.290 nan 0.000 0.511 110 I N 0.683 121.224 120.570 -0.048 0.000 2.569 110 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 110 I C 0.443 176.584 176.117 0.039 0.000 1.088 110 I CA -0.997 60.312 61.300 0.015 0.000 1.047 110 I CB 2.594 40.583 38.000 -0.017 0.000 1.237 110 I HN 0.590 nan 8.210 nan 0.000 0.421 111 G N 3.307 112.164 108.800 0.095 0.000 2.457 111 G HA2 0.362 4.322 3.960 -0.000 0.000 0.316 111 G HA3 0.362 4.322 3.960 -0.000 0.000 0.316 111 G C 0.963 175.880 174.900 0.029 0.000 1.030 111 G CA -0.143 44.965 45.100 0.012 0.000 1.073 111 G HN 0.937 nan 8.290 nan 0.000 0.430 112 G N 2.344 111.154 108.800 0.016 0.000 2.475 112 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.220 112 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.220 112 G C 1.655 176.554 174.900 -0.002 0.000 1.125 112 G CA 0.286 45.401 45.100 0.024 0.000 0.755 112 G HN 0.611 nan 8.290 nan 0.000 0.565 113 R N -0.639 119.839 120.500 -0.036 0.000 2.313 113 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 113 R C 1.699 177.932 176.300 -0.112 0.000 0.958 113 R CA 0.263 56.333 56.100 -0.051 0.000 1.047 113 R CB 0.046 30.323 30.300 -0.039 0.000 0.955 113 R HN 0.295 nan 8.270 nan 0.000 0.481 114 M N -0.609 118.860 119.600 -0.219 0.000 2.367 114 M HA 0.157 4.637 4.480 -0.000 0.000 0.256 114 M C -0.051 175.903 176.300 -0.576 0.000 1.091 114 M CA 0.753 55.789 55.300 -0.440 0.000 1.049 114 M CB 0.272 32.486 32.600 -0.643 0.000 1.406 114 M HN 0.012 nan 8.290 nan 0.000 0.498 115 H N -0.456 118.619 119.070 0.008 0.000 2.928 115 H HA 0.383 4.939 4.556 -0.000 0.000 0.371 115 H C -0.054 175.272 175.328 -0.003 0.000 1.186 115 H CA -0.657 55.396 56.048 0.009 0.000 1.134 115 H CB 1.047 30.814 29.762 0.008 0.000 1.824 115 H HN 0.024 nan 8.280 nan 0.000 0.554 116 T N -1.818 112.811 114.554 0.125 0.000 2.813 116 T HA 0.127 4.477 4.350 -0.000 0.000 0.297 116 T C 1.610 176.337 174.700 0.045 0.000 1.036 116 T CA -0.571 61.564 62.100 0.059 0.000 1.044 116 T CB 0.551 69.441 68.868 0.036 0.000 0.993 116 T HN 0.261 nan 8.240 nan 0.000 0.535 117 V N 1.877 121.797 119.914 0.011 0.000 2.332 117 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 117 V C 3.096 179.160 176.094 -0.050 0.000 1.055 117 V CA 2.317 64.605 62.300 -0.019 0.000 1.038 117 V CB -1.722 30.085 31.823 -0.026 0.000 0.651 117 V HN 1.086 nan 8.190 nan 0.000 0.450 118 A N -0.356 122.441 122.820 -0.038 0.000 1.902 118 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 118 A C 2.179 179.723 177.584 -0.066 0.000 1.181 118 A CA 1.996 54.001 52.037 -0.054 0.000 0.623 118 A CB -0.500 18.483 19.000 -0.028 0.000 0.818 118 A HN 0.623 nan 8.150 nan 0.000 0.443 119 E N -0.316 119.861 120.200 -0.038 0.000 2.051 119 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 119 E C 2.335 178.848 176.600 -0.145 0.000 0.991 119 E CA 1.055 57.419 56.400 -0.060 0.000 0.799 119 E CB -0.305 29.405 29.700 0.017 0.000 0.748 119 E HN 0.621 nan 8.360 nan 0.000 0.449 120 A N 1.094 123.844 122.820 -0.117 0.000 1.902 120 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 120 A C 2.187 179.673 177.584 -0.164 0.000 1.181 120 A CA 1.080 53.024 52.037 -0.155 0.000 0.623 120 A CB -0.639 18.326 19.000 -0.059 0.000 0.818 120 A HN 0.142 nan 8.150 nan 0.000 0.443 121 L N -0.885 120.224 121.223 -0.191 0.000 2.131 121 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 121 L C 3.051 179.793 176.870 -0.213 0.000 1.092 121 L CA 0.916 55.570 54.840 -0.310 0.000 0.759 121 L CB -0.574 41.178 42.059 -0.512 0.000 0.903 121 L HN 0.458 nan 8.230 nan 0.000 0.435 122 A N 0.416 123.149 122.820 -0.145 0.000 1.930 122 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 122 A C 2.208 179.743 177.584 -0.082 0.000 1.175 122 A CA 1.333 53.317 52.037 -0.088 0.000 0.627 122 A CB -0.529 18.423 19.000 -0.080 0.000 0.815 122 A HN 0.328 nan 8.150 nan 0.000 0.443 123 I N -0.506 119.988 120.570 -0.127 0.000 2.179 123 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 123 I C 2.369 178.461 176.117 -0.042 0.000 1.088 123 I CA 1.161 62.385 61.300 -0.127 0.000 1.357 123 I CB -0.368 37.500 38.000 -0.221 0.000 1.051 123 I HN 0.152 nan 8.210 nan 0.000 0.409 124 V N 0.904 120.793 119.914 -0.041 0.000 2.287 124 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 124 V C 2.106 178.260 176.094 0.100 0.000 1.053 124 V CA 2.131 64.461 62.300 0.050 0.000 1.027 124 V CB -0.709 31.126 31.823 0.021 0.000 0.646 124 V HN 0.416 nan 8.190 nan 0.000 0.447 125 D N 0.312 120.753 120.400 0.070 0.000 2.123 125 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 125 D C 2.228 178.560 176.300 0.054 0.000 0.992 125 D CA 1.729 55.784 54.000 0.090 0.000 0.833 125 D CB -0.414 40.445 40.800 0.099 0.000 0.954 125 D HN 0.454 nan 8.370 nan 0.000 0.455 126 A N 0.371 123.216 122.820 0.042 0.000 1.902 126 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 126 A C 2.108 179.733 177.584 0.068 0.000 1.181 126 A CA 1.066 53.122 52.037 0.032 0.000 0.623 126 A CB -0.958 18.042 19.000 -0.001 0.000 0.818 126 A HN 0.251 nan 8.150 nan 0.000 0.443 127 F N 1.190 121.105 119.950 -0.060 0.000 2.134 127 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 127 F C 2.168 177.936 175.800 -0.053 0.000 1.097 127 F CA 2.065 60.031 58.000 -0.055 0.000 1.264 127 F CB -0.266 38.696 39.000 -0.064 0.000 1.001 127 F HN 0.124 nan 8.300 nan 0.000 0.479 128 V N -2.064 117.720 119.914 -0.217 0.000 3.306 128 V HA 0.030 4.149 4.120 -0.000 0.000 0.264 128 V C 1.718 177.693 176.094 -0.198 0.000 1.149 128 V CA 1.626 63.705 62.300 -0.368 0.000 1.143 128 V CB -1.283 30.273 31.823 -0.445 0.000 0.767 128 V HN 0.527 nan 8.190 nan 0.000 0.476 129 T N -3.514 110.984 114.554 -0.094 0.000 2.990 129 T HA 0.142 4.492 4.350 -0.000 0.000 0.249 129 T C 0.872 175.556 174.700 -0.026 0.000 1.039 129 T CA 0.556 62.642 62.100 -0.022 0.000 1.036 129 T CB -0.307 68.574 68.868 0.022 0.000 0.994 129 T HN 0.419 nan 8.240 nan 0.000 0.489 130 T N 5.050 119.580 114.554 -0.040 0.000 2.779 130 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 130 T C -2.621 172.082 174.700 0.004 0.000 0.938 130 T CA -0.861 61.233 62.100 -0.009 0.000 1.119 130 T CB 1.019 69.891 68.868 0.007 0.000 0.891 130 T HN 0.229 nan 8.240 nan 0.000 0.526 131 P HA 0.058 nan 4.420 nan 0.000 0.275 131 P C -0.186 177.204 177.300 0.149 0.000 1.228 131 P CA -0.789 62.350 63.100 0.065 0.000 0.786 131 P CB 0.517 32.234 31.700 0.029 0.000 0.927 132 W N 3.715 125.006 121.300 -0.015 0.000 2.322 132 W HA -0.000 4.660 4.660 0.000 0.000 0.328 132 W C 0.862 177.400 176.519 0.030 0.000 1.395 132 W CA -0.064 57.286 57.345 0.009 0.000 1.267 132 W CB 0.608 30.072 29.460 0.006 0.000 1.259 132 W HN 0.528 nan 8.180 nan 0.000 0.560 133 S N 4.336 119.846 115.700 -0.317 0.000 2.402 133 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 133 S C 1.048 175.139 174.600 -0.848 0.000 1.021 133 S CA 1.528 59.453 58.200 -0.460 0.000 0.974 133 S CB -0.233 62.854 63.200 -0.188 0.000 0.800 133 S HN 0.753 nan 8.310 nan 0.000 0.484 134 K N -0.045 119.228 120.400 -1.878 0.000 3.407 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.312 134 K C 0.266 176.513 176.600 -0.589 0.000 1.302 134 K CA 0.389 55.904 56.287 -1.287 0.000 0.931 134 K CB -2.637 29.475 32.500 -0.646 0.000 1.257 134 K HN 0.663 nan 8.250 nan 0.000 0.454 135 A N 1.534 124.060 122.820 -0.490 0.000 2.462 135 A HA 0.035 4.355 4.320 -0.000 0.000 0.243 135 A C 1.459 178.941 177.584 -0.169 0.000 1.076 135 A CA 0.496 52.379 52.037 -0.256 0.000 0.773 135 A CB 0.620 19.466 19.000 -0.256 0.000 1.010 135 A HN 0.388 nan 8.150 nan 0.000 0.493 136 Q N 1.392 121.109 119.800 -0.139 0.000 2.077 136 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 136 Q C 2.141 178.107 176.000 -0.057 0.000 0.989 136 Q CA 2.472 58.233 55.803 -0.070 0.000 0.853 136 Q CB -0.146 28.551 28.738 -0.069 0.000 0.907 136 Q HN 0.892 nan 8.270 nan 0.000 0.418 137 R N -1.294 119.110 120.500 -0.161 0.000 2.090 137 R HA -0.139 4.201 4.340 -0.000 0.000 0.228 137 R C 1.829 178.111 176.300 -0.030 0.000 1.110 137 R CA 1.449 57.468 56.100 -0.134 0.000 0.973 137 R CB -0.644 29.522 30.300 -0.222 0.000 0.869 137 R HN 0.390 nan 8.270 nan 0.000 0.440 138 H N 0.814 119.917 119.070 0.054 0.000 2.326 138 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 138 H C 2.050 177.541 175.328 0.272 0.000 1.081 138 H CA 1.789 57.940 56.048 0.172 0.000 1.334 138 H CB -0.320 29.607 29.762 0.275 0.000 1.385 138 H HN 0.256 nan 8.280 nan 0.000 0.504 139 Q N 1.320 121.379 119.800 0.431 0.000 2.096 139 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 139 Q C 2.500 178.613 176.000 0.187 0.000 0.982 139 Q CA 1.552 57.565 55.803 0.350 0.000 0.850 139 Q CB -0.100 28.820 28.738 0.302 0.000 0.901 139 Q HN 0.332 nan 8.270 nan 0.000 0.422 140 R N -0.477 120.101 120.500 0.131 0.000 2.083 140 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 140 R C 2.194 178.548 176.300 0.090 0.000 1.137 140 R CA 1.787 57.938 56.100 0.086 0.000 0.951 140 R CB -0.059 30.272 30.300 0.052 0.000 0.851 140 R HN 0.202 nan 8.270 nan 0.000 0.434 141 R N -0.046 120.520 120.500 0.110 0.000 2.075 141 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 141 R C 2.364 178.719 176.300 0.091 0.000 1.126 141 R CA 1.667 57.828 56.100 0.100 0.000 0.963 141 R CB -0.340 30.035 30.300 0.124 0.000 0.858 141 R HN 0.268 nan 8.270 nan 0.000 0.435 142 I N 1.042 121.672 120.570 0.100 0.000 2.286 142 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 142 I C 1.403 177.554 176.117 0.056 0.000 1.115 142 I CA 1.249 62.582 61.300 0.054 0.000 1.392 142 I CB -0.238 37.765 38.000 0.005 0.000 1.065 142 I HN 0.117 nan 8.210 nan 0.000 0.418 143 D N 0.811 121.254 120.400 0.072 0.000 2.144 143 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 143 D C 2.250 178.591 176.300 0.069 0.000 0.978 143 D CA 1.250 55.289 54.000 0.065 0.000 0.833 143 D CB -0.183 40.658 40.800 0.068 0.000 0.961 143 D HN 0.323 nan 8.370 nan 0.000 0.470 144 I N 0.338 120.952 120.570 0.073 0.000 2.163 144 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 144 I C 2.307 178.490 176.117 0.110 0.000 1.085 144 I CA 0.579 61.928 61.300 0.080 0.000 1.347 144 I CB -0.131 37.908 38.000 0.065 0.000 1.044 144 I HN 0.013 nan 8.210 nan 0.000 0.408 145 L N 1.091 122.373 121.223 0.100 0.000 2.046 145 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 145 L C 2.569 179.533 176.870 0.158 0.000 1.077 145 L CA 2.128 57.049 54.840 0.135 0.000 0.747 145 L CB -0.837 41.277 42.059 0.091 0.000 0.896 145 L HN 0.202 nan 8.230 nan 0.000 0.432 146 A N -0.768 122.109 122.820 0.095 0.000 1.908 146 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 146 A C 2.258 179.878 177.584 0.060 0.000 1.181 146 A CA 1.837 53.913 52.037 0.065 0.000 0.627 146 A CB -0.721 18.301 19.000 0.037 0.000 0.818 146 A HN 0.554 nan 8.150 nan 0.000 0.445 147 E N -1.125 119.120 120.200 0.076 0.000 2.106 147 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 147 E C 1.746 178.393 176.600 0.078 0.000 0.984 147 E CA 1.621 58.058 56.400 0.062 0.000 0.806 147 E CB -0.576 29.165 29.700 0.069 0.000 0.750 147 E HN 0.699 nan 8.360 nan 0.000 0.458 148 Y N 1.127 121.454 120.300 0.046 0.000 2.181 148 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 148 Y C 2.023 177.997 175.900 0.124 0.000 1.146 148 Y CA 2.154 60.302 58.100 0.080 0.000 1.164 148 Y CB -0.010 38.494 38.460 0.074 0.000 0.982 148 Y HN 0.087 nan 8.280 nan 0.000 0.515 149 E N 0.033 120.220 120.200 -0.022 0.000 2.118 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 149 E C 2.325 178.783 176.600 -0.236 0.000 0.992 149 E CA 1.200 57.547 56.400 -0.088 0.000 0.804 149 E CB -0.191 29.521 29.700 0.021 0.000 0.741 149 E HN 0.462 nan 8.360 nan 0.000 0.458 150 R N 0.110 120.511 120.500 -0.165 0.000 2.092 150 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 150 R C 2.262 178.413 176.300 -0.248 0.000 1.119 150 R CA 1.909 57.905 56.100 -0.173 0.000 0.970 150 R CB 0.039 30.287 30.300 -0.087 0.000 0.864 150 R HN 0.216 nan 8.270 nan 0.000 0.440 151 T N -5.158 109.249 114.554 -0.244 0.000 2.969 151 T HA 0.096 4.445 4.350 -0.000 0.000 0.250 151 T C 0.352 174.931 174.700 -0.202 0.000 1.021 151 T CA 0.275 62.260 62.100 -0.191 0.000 1.003 151 T CB -0.062 68.763 68.868 -0.071 0.000 1.040 151 T HN 0.551 nan 8.240 nan 0.000 0.492 152 H N 1.402 120.213 119.070 -0.432 0.000 2.921 152 H HA -0.118 4.438 4.556 -0.000 0.000 0.281 152 H C -0.765 174.502 175.328 -0.103 0.000 1.165 152 H CA 0.467 56.185 56.048 -0.550 0.000 1.151 152 H CB -1.506 28.076 29.762 -0.301 0.000 1.311 152 H HN 0.592 nan 8.280 nan 0.000 0.361 153 E N 0.941 121.208 120.200 0.112 0.000 2.044 153 E HA 0.489 4.839 4.350 -0.000 0.000 0.282 153 E C 0.142 176.940 176.600 0.329 0.000 1.031 153 E CA 0.009 56.519 56.400 0.183 0.000 0.824 153 E CB 1.086 30.846 29.700 0.099 0.000 1.076 153 E HN 0.409 nan 8.360 nan 0.000 0.395 154 A N 5.526 128.534 122.820 0.314 0.000 2.546 154 A HA 0.180 4.500 4.320 -0.000 0.000 0.243 154 A C -1.825 175.826 177.584 0.112 0.000 1.063 154 A CA -1.034 51.115 52.037 0.187 0.000 0.757 154 A CB -0.318 18.716 19.000 0.056 0.000 0.991 154 A HN 0.397 nan 8.150 nan 0.000 0.503 155 P HA 0.378 nan 4.420 nan 0.000 0.274 155 P C -2.602 174.712 177.300 0.024 0.000 1.237 155 P CA -1.200 61.932 63.100 0.053 0.000 0.793 155 P CB -0.534 31.192 31.700 0.044 0.000 0.977 156 P HA 0.094 nan 4.420 nan 0.000 0.268 156 P C -0.664 176.641 177.300 0.007 0.000 1.205 156 P CA 0.005 63.114 63.100 0.017 0.000 0.771 156 P CB 0.211 31.922 31.700 0.019 0.000 0.858 157 V N 5.508 125.423 119.914 0.003 0.000 2.385 157 V HA 0.209 4.329 4.120 -0.000 0.000 0.269 157 V C -1.919 174.177 176.094 0.003 0.000 1.043 157 V CA -1.510 60.789 62.300 -0.001 0.000 0.906 157 V CB 0.559 32.378 31.823 -0.006 0.000 0.995 157 V HN 0.571 nan 8.190 nan 0.000 0.467 158 P HA 0.274 nan 4.420 nan 0.000 0.264 158 P C 0.999 178.302 177.300 0.005 0.000 1.193 158 P CA 1.061 64.164 63.100 0.006 0.000 0.763 158 P CB 0.639 32.343 31.700 0.007 0.000 0.810 159 G N 1.700 110.503 108.800 0.005 0.000 2.199 159 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 159 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 159 G C 0.599 175.501 174.900 0.003 0.000 0.982 159 G CA 0.088 45.191 45.100 0.004 0.000 0.632 159 G HN 0.856 nan 8.290 nan 0.000 0.529 160 A N 0.000 122.822 122.820 0.003 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 160 A CA 0.000 52.038 52.037 0.002 0.000 0.836 160 A CB 0.000 19.001 19.000 0.002 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486