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 1m7e_1_A DATA FIRST_RESID 32 DATA SEQUENCE MEKTDEYLLA RFKGDGVKYK AKLIGIDDVP DARGDKMSQD SMMKLKGMAA DATA SEQUENCE AGRSQGQHKQ RIWVNISLSG IKIIDEKTGV IEHEHPVNKI SFIARDVTDN DATA SEQUENCE RAFGYVCGGE GQHQFFAIKT GQQAEPLVVD LKDLFQVIYN VKKKEEDKKK 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.237 176.300 -0.105 0.000 1.140 32 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 32 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 33 E N 1.854 121.976 120.200 -0.130 0.000 2.260 33 E HA 0.395 4.745 4.350 0.001 0.000 0.266 33 E C -1.516 174.995 176.600 -0.148 0.000 0.887 33 E CA -0.246 56.093 56.400 -0.102 0.000 0.777 33 E CB 2.365 32.033 29.700 -0.052 0.000 1.205 33 E HN 0.300 nan 8.360 nan 0.000 0.414 34 K N 3.119 123.445 120.400 -0.124 0.000 2.110 34 K HA 0.095 4.415 4.320 0.001 0.000 0.260 34 K C 0.348 177.001 176.600 0.088 0.000 1.126 34 K CA -0.053 56.191 56.287 -0.071 0.000 1.005 34 K CB 0.151 32.681 32.500 0.051 0.000 1.336 34 K HN 0.480 nan 8.250 nan 0.000 0.369 35 T N -1.164 113.447 114.554 0.095 0.000 2.828 35 T HA 0.042 4.393 4.350 0.001 0.000 0.290 35 T C 0.912 175.705 174.700 0.156 0.000 1.019 35 T CA -0.758 61.407 62.100 0.108 0.000 1.031 35 T CB 0.906 69.822 68.868 0.080 0.000 1.001 35 T HN 0.289 nan 8.240 nan 0.000 0.531 36 D N 0.954 121.423 120.400 0.116 0.000 2.133 36 D HA -0.098 4.542 4.640 0.001 0.000 0.195 36 D C 1.969 178.331 176.300 0.103 0.000 0.997 36 D CA 1.481 55.548 54.000 0.113 0.000 0.840 36 D CB -0.216 40.634 40.800 0.083 0.000 0.947 36 D HN 0.725 nan 8.370 nan 0.000 0.452 37 E N -0.313 119.941 120.200 0.091 0.000 2.051 37 E HA -0.174 4.176 4.350 0.001 0.000 0.192 37 E C 1.975 178.618 176.600 0.071 0.000 0.991 37 E CA 0.722 57.163 56.400 0.069 0.000 0.799 37 E CB -0.582 29.155 29.700 0.062 0.000 0.748 37 E HN 0.503 nan 8.360 nan 0.000 0.449 38 Y N 0.530 120.826 120.300 -0.006 0.000 2.128 38 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 38 Y C 1.796 177.662 175.900 -0.057 0.000 1.154 38 Y CA 1.223 59.303 58.100 -0.034 0.000 1.149 38 Y CB -0.228 38.213 38.460 -0.032 0.000 0.976 38 Y HN 0.017 nan 8.280 nan 0.000 0.505 39 L N -0.062 121.151 121.223 -0.017 0.000 2.042 39 L HA -0.242 4.099 4.340 0.001 0.000 0.210 39 L C 2.372 179.201 176.870 -0.068 0.000 1.076 39 L CA 1.263 56.059 54.840 -0.074 0.000 0.749 39 L CB -1.326 40.866 42.059 0.223 0.000 0.893 39 L HN 0.358 nan 8.230 nan 0.000 0.432 40 L N -0.729 120.496 121.223 0.003 0.000 2.017 40 L HA -0.153 4.187 4.340 0.001 0.000 0.208 40 L C 2.621 179.449 176.870 -0.070 0.000 1.073 40 L CA 2.107 56.961 54.840 0.023 0.000 0.745 40 L CB -1.669 40.407 42.059 0.028 0.000 0.894 40 L HN 0.307 nan 8.230 nan 0.000 0.432 41 A N -0.789 121.943 122.820 -0.147 0.000 2.019 41 A HA -0.226 4.094 4.320 0.001 0.000 0.219 41 A C 2.506 179.914 177.584 -0.294 0.000 1.164 41 A CA 1.542 53.470 52.037 -0.182 0.000 0.644 41 A CB -0.502 18.398 19.000 -0.168 0.000 0.805 41 A HN 0.384 nan 8.150 nan 0.000 0.449 42 R N -1.667 118.527 120.500 -0.510 0.000 2.075 42 R HA -0.024 4.317 4.340 0.001 0.000 0.226 42 R C 0.824 176.760 176.300 -0.606 0.000 1.114 42 R CA 1.392 57.067 56.100 -0.707 0.000 0.972 42 R CB -0.188 29.416 30.300 -1.159 0.000 0.869 42 R HN 0.463 nan 8.270 nan 0.000 0.437 43 F N 1.086 120.959 119.950 -0.127 0.000 2.727 43 F HA 0.268 4.795 4.527 0.001 0.000 0.302 43 F C 0.752 176.518 175.800 -0.057 0.000 1.097 43 F CA -0.111 57.845 58.000 -0.073 0.000 1.330 43 F CB 0.015 38.986 39.000 -0.047 0.000 1.084 43 F HN -0.253 nan 8.300 nan 0.000 0.578 44 K N 1.161 121.584 120.400 0.038 0.000 2.326 44 K HA 0.372 4.693 4.320 0.001 0.000 0.275 44 K C 1.071 177.672 176.600 0.000 0.000 1.018 44 K CA 1.072 57.370 56.287 0.019 0.000 0.962 44 K CB 0.502 32.991 32.500 -0.019 0.000 0.953 44 K HN 0.425 nan 8.250 nan 0.000 0.475 45 G N 4.824 113.628 108.800 0.006 0.000 2.565 45 G HA2 -0.343 3.617 3.960 0.001 0.000 0.295 45 G HA3 -0.343 3.617 3.960 0.001 0.000 0.295 45 G C 0.586 175.482 174.900 -0.006 0.000 1.165 45 G CA 0.461 45.556 45.100 -0.008 0.000 0.977 45 G HN 0.715 nan 8.290 nan 0.000 0.546 46 D N 2.917 123.300 120.400 -0.028 0.000 2.312 46 D HA 0.263 4.903 4.640 0.001 0.000 0.211 46 D C 1.934 178.223 176.300 -0.018 0.000 0.964 46 D CA 2.226 56.204 54.000 -0.036 0.000 0.877 46 D CB -0.463 40.295 40.800 -0.070 0.000 0.924 46 D HN 1.527 nan 8.370 nan 0.000 0.515 47 G N 0.412 109.205 108.800 -0.011 0.000 2.574 47 G HA2 -0.318 3.643 3.960 0.001 0.000 0.282 47 G HA3 -0.318 3.643 3.960 0.001 0.000 0.282 47 G C 0.066 174.945 174.900 -0.034 0.000 1.257 47 G CA 0.153 45.263 45.100 0.017 0.000 0.956 47 G HN 0.211 nan 8.290 nan 0.000 0.560 48 V N 0.996 120.928 119.914 0.029 0.000 2.834 48 V HA 0.732 4.852 4.120 0.001 0.000 0.313 48 V C 0.493 176.591 176.094 0.008 0.000 1.060 48 V CA 0.060 62.339 62.300 -0.034 0.000 0.989 48 V CB 1.746 33.572 31.823 0.005 0.000 1.041 48 V HN 0.916 nan 8.190 nan 0.000 0.459 49 K N 1.723 122.050 120.400 -0.122 0.000 2.468 49 K HA 0.579 4.899 4.320 0.001 0.000 0.252 49 K C -2.205 174.405 176.600 0.017 0.000 0.932 49 K CA -0.589 55.708 56.287 0.017 0.000 0.794 49 K CB 1.895 34.312 32.500 -0.138 0.000 1.241 49 K HN 0.627 nan 8.250 nan 0.000 0.428 50 Y N 1.493 122.015 120.300 0.370 0.000 2.462 50 Y HA 0.318 4.868 4.550 0.001 0.000 0.346 50 Y C -0.149 175.930 175.900 0.299 0.000 0.976 50 Y CA -0.868 57.427 58.100 0.325 0.000 1.044 50 Y CB 2.059 40.630 38.460 0.186 0.000 1.230 50 Y HN 0.381 nan 8.280 nan 0.000 0.455 51 K N 2.186 122.698 120.400 0.186 0.000 2.249 51 K HA 0.794 5.114 4.320 0.001 0.000 0.280 51 K C -0.813 175.748 176.600 -0.064 0.000 1.033 51 K CA 0.012 56.129 56.287 -0.285 0.000 0.946 51 K CB 0.549 32.811 32.500 -0.397 0.000 1.005 51 K HN 0.870 nan 8.250 nan 0.000 0.469 52 A N 3.719 126.470 122.820 -0.114 0.000 2.506 52 A HA 0.535 4.855 4.320 0.001 0.000 0.305 52 A C -1.665 175.894 177.584 -0.042 0.000 1.166 52 A CA -0.891 51.136 52.037 -0.015 0.000 0.638 52 A CB 1.118 20.169 19.000 0.087 0.000 1.336 52 A HN 0.645 nan 8.150 nan 0.000 0.493 53 K N -0.425 119.970 120.400 -0.008 0.000 2.426 53 K HA 0.573 4.893 4.320 0.001 0.000 0.251 53 K C -1.707 174.889 176.600 -0.006 0.000 0.941 53 K CA -0.794 55.487 56.287 -0.009 0.000 0.808 53 K CB 2.468 34.964 32.500 -0.006 0.000 1.265 53 K HN 0.458 nan 8.250 nan 0.000 0.432 54 L N 4.357 125.581 121.223 0.001 0.000 2.295 54 L HA 0.253 4.594 4.340 0.001 0.000 0.288 54 L C 0.568 177.413 176.870 -0.042 0.000 1.079 54 L CA 0.377 55.206 54.840 -0.018 0.000 0.830 54 L CB -0.012 42.058 42.059 0.017 0.000 1.200 54 L HN 0.751 nan 8.230 nan 0.000 0.438 55 I N 3.753 124.280 120.570 -0.072 0.000 2.252 55 I HA 0.097 4.267 4.170 0.001 0.000 0.245 55 I C 1.257 177.328 176.117 -0.076 0.000 1.102 55 I CA 1.059 62.322 61.300 -0.061 0.000 1.385 55 I CB -0.393 37.572 38.000 -0.059 0.000 1.064 55 I HN 0.794 nan 8.210 nan 0.000 0.414 56 G N 0.247 108.970 108.800 -0.129 0.000 2.320 56 G HA2 0.406 4.366 3.960 0.001 0.000 0.297 56 G HA3 0.406 4.366 3.960 0.001 0.000 0.297 56 G C -1.547 173.176 174.900 -0.296 0.000 1.344 56 G CA -0.792 44.213 45.100 -0.158 0.000 0.851 56 G HN -0.039 nan 8.290 nan 0.000 0.567 57 I N 0.416 120.793 120.570 -0.322 0.000 2.545 57 I HA 0.577 4.747 4.170 0.001 0.000 0.292 57 I C -1.365 174.594 176.117 -0.263 0.000 1.040 57 I CA -0.672 60.321 61.300 -0.511 0.000 1.068 57 I CB 2.498 40.085 38.000 -0.689 0.000 1.251 57 I HN 0.507 nan 8.210 nan 0.000 0.424 58 D N 3.865 124.147 120.400 -0.195 0.000 2.934 58 D HA 0.265 4.905 4.640 0.001 0.000 0.230 58 D C -1.286 174.997 176.300 -0.028 0.000 1.204 58 D CA -0.404 53.556 54.000 -0.067 0.000 0.873 58 D CB 1.996 42.799 40.800 0.006 0.000 1.645 58 D HN 0.308 nan 8.370 nan 0.000 0.502 59 D N 1.640 122.028 120.400 -0.020 0.000 2.390 59 D HA 0.247 4.888 4.640 0.001 0.000 0.249 59 D C -0.359 175.956 176.300 0.026 0.000 1.144 59 D CA 0.088 54.096 54.000 0.013 0.000 0.880 59 D CB 1.785 42.590 40.800 0.007 0.000 1.182 59 D HN 0.020 nan 8.370 nan 0.000 0.451 60 V N 4.125 124.077 119.914 0.063 0.000 2.823 60 V HA 0.199 4.319 4.120 0.001 0.000 0.312 60 V C -1.419 174.707 176.094 0.053 0.000 1.072 60 V CA -1.446 60.879 62.300 0.042 0.000 0.937 60 V CB 2.575 34.434 31.823 0.061 0.000 1.013 60 V HN 0.429 nan 8.190 nan 0.000 0.430 61 P HA 0.054 nan 4.420 nan 0.000 0.225 61 P C -0.186 177.089 177.300 -0.043 0.000 1.156 61 P CA 0.755 63.852 63.100 -0.006 0.000 0.787 61 P CB 0.610 32.289 31.700 -0.035 0.000 0.802 62 D N -2.041 118.267 120.400 -0.152 0.000 2.592 62 D HA 0.481 5.121 4.640 0.001 0.000 0.263 62 D C 0.602 176.473 176.300 -0.715 0.000 1.132 62 D CA -0.592 53.194 54.000 -0.356 0.000 0.996 62 D CB 0.817 41.464 40.800 -0.256 0.000 1.442 62 D HN -0.241 nan 8.370 nan 0.000 0.486 63 A N 0.069 122.330 122.820 -0.930 0.000 2.072 63 A HA 0.156 4.476 4.320 0.001 0.000 0.216 63 A C 0.687 178.107 177.584 -0.275 0.000 1.156 63 A CA 1.091 52.688 52.037 -0.733 0.000 0.701 63 A CB -0.078 18.720 19.000 -0.338 0.000 0.816 63 A HN 0.400 nan 8.150 nan 0.000 0.458 64 R N -3.003 117.263 120.500 -0.390 0.000 2.869 64 R HA 0.607 4.947 4.340 0.001 0.000 0.263 64 R C -0.754 175.064 176.300 -0.804 0.000 1.066 64 R CA -0.161 55.517 56.100 -0.703 0.000 0.960 64 R CB 1.856 31.881 30.300 -0.458 0.000 1.221 64 R HN 0.589 nan 8.270 nan 0.000 0.474 65 G N 1.059 109.083 108.800 -1.294 0.000 2.944 65 G HA2 -0.062 3.898 3.960 0.001 0.000 0.471 65 G HA3 -0.062 3.898 3.960 0.001 0.000 0.471 65 G C -0.751 173.908 174.900 -0.402 0.000 1.388 65 G CA -0.751 43.965 45.100 -0.642 0.000 1.087 65 G HN 0.548 nan 8.290 nan 0.000 0.596 66 D N 0.934 121.267 120.400 -0.112 0.000 2.084 66 D HA -0.070 4.570 4.640 0.001 0.000 0.196 66 D C 2.336 178.627 176.300 -0.014 0.000 0.985 66 D CA 0.955 55.006 54.000 0.086 0.000 0.826 66 D CB 0.203 41.073 40.800 0.117 0.000 0.978 66 D HN 0.362 nan 8.370 nan 0.000 0.456 67 K N 0.807 121.171 120.400 -0.060 0.000 2.026 67 K HA -0.093 4.228 4.320 0.001 0.000 0.208 67 K C 2.095 178.621 176.600 -0.123 0.000 1.048 67 K CA 0.639 56.880 56.287 -0.076 0.000 0.929 67 K CB -0.560 31.898 32.500 -0.070 0.000 0.713 67 K HN 0.217 nan 8.250 nan 0.000 0.439 68 M N 0.413 119.917 119.600 -0.160 0.000 2.108 68 M HA -0.180 4.301 4.480 0.001 0.000 0.261 68 M C 1.841 177.966 176.300 -0.291 0.000 1.066 68 M CA 1.835 57.015 55.300 -0.200 0.000 1.107 68 M CB -0.041 32.431 32.600 -0.213 0.000 1.356 68 M HN -0.030 nan 8.290 nan 0.000 0.406 69 S N 0.316 115.835 115.700 -0.302 0.000 2.383 69 S HA -0.208 4.263 4.470 0.001 0.000 0.227 69 S C 1.738 176.032 174.600 -0.509 0.000 1.026 69 S CA 1.540 59.414 58.200 -0.544 0.000 0.981 69 S CB -0.398 62.732 63.200 -0.116 0.000 0.818 69 S HN 0.623 nan 8.310 nan 0.000 0.472 70 Q N 1.035 120.703 119.800 -0.220 0.000 2.050 70 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 70 Q C 1.217 177.122 176.000 -0.158 0.000 0.980 70 Q CA 1.627 57.349 55.803 -0.134 0.000 0.840 70 Q CB -0.190 28.512 28.738 -0.060 0.000 0.898 70 Q HN 0.342 nan 8.270 nan 0.000 0.424 71 D N -0.032 120.267 120.400 -0.168 0.000 2.116 71 D HA -0.131 4.509 4.640 0.001 0.000 0.193 71 D C 2.059 178.262 176.300 -0.161 0.000 0.998 71 D CA 1.542 55.459 54.000 -0.138 0.000 0.836 71 D CB -0.258 40.466 40.800 -0.126 0.000 0.951 71 D HN 0.166 nan 8.370 nan 0.000 0.449 72 S N 0.151 115.686 115.700 -0.275 0.000 2.348 72 S HA -0.177 4.293 4.470 0.001 0.000 0.221 72 S C 1.824 176.354 174.600 -0.116 0.000 1.033 72 S CA 1.146 59.200 58.200 -0.245 0.000 1.010 72 S CB -0.227 62.696 63.200 -0.462 0.000 0.891 72 S HN 0.184 nan 8.310 nan 0.000 0.442 73 M N 1.711 121.218 119.600 -0.155 0.000 2.082 73 M HA -0.086 4.394 4.480 0.001 0.000 0.258 73 M C 1.844 178.159 176.300 0.024 0.000 1.069 73 M CA 1.674 57.025 55.300 0.084 0.000 1.102 73 M CB -0.637 32.028 32.600 0.108 0.000 1.336 73 M HN 0.149 nan 8.290 nan 0.000 0.404 74 M N -0.143 119.443 119.600 -0.023 0.000 2.080 74 M HA -0.221 4.259 4.480 0.001 0.000 0.260 74 M C 2.228 178.516 176.300 -0.019 0.000 1.068 74 M CA 1.815 57.104 55.300 -0.018 0.000 1.109 74 M CB -1.559 31.022 32.600 -0.031 0.000 1.342 74 M HN 0.404 nan 8.290 nan 0.000 0.405 75 K N 0.656 121.037 120.400 -0.031 0.000 2.026 75 K HA -0.128 4.193 4.320 0.001 0.000 0.208 75 K C 2.019 178.608 176.600 -0.018 0.000 1.048 75 K CA 1.159 57.429 56.287 -0.028 0.000 0.929 75 K CB -0.135 32.342 32.500 -0.038 0.000 0.713 75 K HN 0.299 nan 8.250 nan 0.000 0.439 76 L N 0.753 121.972 121.223 -0.005 0.000 2.046 76 L HA -0.170 4.170 4.340 0.001 0.000 0.208 76 L C 2.496 179.362 176.870 -0.007 0.000 1.077 76 L CA 1.345 56.182 54.840 -0.004 0.000 0.747 76 L CB -0.305 41.766 42.059 0.019 0.000 0.896 76 L HN 0.148 nan 8.230 nan 0.000 0.432 77 K N -0.069 120.333 120.400 0.003 0.000 2.211 77 K HA -0.076 4.245 4.320 0.001 0.000 0.203 77 K C 2.121 178.716 176.600 -0.008 0.000 1.050 77 K CA 1.017 57.304 56.287 -0.000 0.000 0.945 77 K CB -0.273 32.232 32.500 0.010 0.000 0.732 77 K HN 0.386 nan 8.250 nan 0.000 0.451 78 G N 1.225 110.018 108.800 -0.011 0.000 2.404 78 G HA2 -0.246 3.715 3.960 0.001 0.000 0.215 78 G HA3 -0.246 3.715 3.960 0.001 0.000 0.215 78 G C 1.475 176.363 174.900 -0.020 0.000 1.174 78 G CA 0.595 45.686 45.100 -0.015 0.000 0.780 78 G HN 0.120 nan 8.290 nan 0.000 0.537 79 M N 0.809 120.396 119.600 -0.022 0.000 2.086 79 M HA 0.031 4.512 4.480 0.001 0.000 0.261 79 M C 3.043 179.323 176.300 -0.032 0.000 1.067 79 M CA 1.414 56.697 55.300 -0.027 0.000 1.116 79 M CB -0.202 32.381 32.600 -0.029 0.000 1.348 79 M HN 0.296 nan 8.290 nan 0.000 0.407 80 A N 0.324 123.126 122.820 -0.030 0.000 1.978 80 A HA -0.085 4.235 4.320 0.001 0.000 0.220 80 A C 2.336 179.895 177.584 -0.041 0.000 1.170 80 A CA 1.931 53.946 52.037 -0.035 0.000 0.636 80 A CB -0.908 18.076 19.000 -0.025 0.000 0.810 80 A HN 0.515 nan 8.150 nan 0.000 0.448 81 A N -0.109 122.692 122.820 -0.031 0.000 1.873 81 A HA 0.188 4.508 4.320 0.001 0.000 0.215 81 A C 2.523 180.083 177.584 -0.039 0.000 1.186 81 A CA 1.992 54.011 52.037 -0.030 0.000 0.616 81 A CB -1.074 17.915 19.000 -0.018 0.000 0.823 81 A HN 1.079 nan 8.150 nan 0.000 0.442 82 A N -0.452 122.347 122.820 -0.036 0.000 1.940 82 A HA 0.076 4.396 4.320 0.001 0.000 0.219 82 A C 2.386 179.938 177.584 -0.052 0.000 1.176 82 A CA 2.039 54.054 52.037 -0.037 0.000 0.631 82 A CB -1.360 17.622 19.000 -0.031 0.000 0.814 82 A HN 0.729 nan 8.150 nan 0.000 0.446 83 G N -0.752 108.010 108.800 -0.063 0.000 2.402 83 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 83 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 83 G C 1.720 176.538 174.900 -0.137 0.000 1.162 83 G CA 0.937 45.985 45.100 -0.087 0.000 0.777 83 G HN 0.559 nan 8.290 nan 0.000 0.539 84 R N 1.005 121.417 120.500 -0.147 0.000 2.120 84 R HA -0.107 4.234 4.340 0.001 0.000 0.234 84 R C 2.610 178.828 176.300 -0.136 0.000 1.123 84 R CA 1.814 57.790 56.100 -0.207 0.000 0.975 84 R CB -0.352 29.876 30.300 -0.120 0.000 0.866 84 R HN 0.455 nan 8.270 nan 0.000 0.446 85 S N -0.387 115.266 115.700 -0.079 0.000 2.603 85 S HA -0.019 4.452 4.470 0.001 0.000 0.229 85 S C 0.983 175.555 174.600 -0.047 0.000 0.972 85 S CA 0.417 58.589 58.200 -0.047 0.000 0.935 85 S CB 0.363 63.544 63.200 -0.031 0.000 0.769 85 S HN 0.330 nan 8.310 nan 0.000 0.536 86 Q N 0.159 119.916 119.800 -0.071 0.000 2.135 86 Q HA 0.310 4.650 4.340 0.001 0.000 0.231 86 Q C 0.942 176.900 176.000 -0.069 0.000 0.817 86 Q CA 0.366 56.135 55.803 -0.056 0.000 1.073 86 Q CB 0.586 29.295 28.738 -0.049 0.000 1.176 86 Q HN 0.694 nan 8.270 nan 0.000 0.478 87 G N 1.571 110.309 108.800 -0.103 0.000 2.153 87 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 87 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 87 G C 0.016 174.790 174.900 -0.210 0.000 0.994 87 G CA 0.165 45.210 45.100 -0.091 0.000 0.698 87 G HN 0.350 nan 8.290 nan 0.000 0.521 88 Q N 0.576 120.179 119.800 -0.328 0.000 2.325 88 Q HA 0.486 4.827 4.340 0.001 0.000 0.262 88 Q C -0.211 175.498 176.000 -0.485 0.000 0.968 88 Q CA -0.628 55.012 55.803 -0.271 0.000 0.877 88 Q CB 1.273 29.930 28.738 -0.134 0.000 1.253 88 Q HN 0.591 nan 8.270 nan 0.000 0.448 89 H N 1.128 120.195 119.070 -0.005 0.000 2.567 89 H HA 0.332 4.889 4.556 0.001 0.000 0.345 89 H C -0.272 175.051 175.328 -0.008 0.000 1.169 89 H CA -0.718 55.325 56.048 -0.007 0.000 1.227 89 H CB 1.349 31.106 29.762 -0.008 0.000 1.607 89 H HN 0.361 nan 8.280 nan 0.000 0.534 90 K N 1.207 121.662 120.400 0.092 0.000 2.355 90 K HA 0.010 4.330 4.320 0.001 0.000 0.270 90 K C 0.500 177.130 176.600 0.050 0.000 1.003 90 K CA -0.209 56.104 56.287 0.043 0.000 0.957 90 K CB 0.918 33.433 32.500 0.024 0.000 0.939 90 K HN 0.462 nan 8.250 nan 0.000 0.482 91 Q N 2.551 122.372 119.800 0.035 0.000 2.274 91 Q HA -0.044 4.296 4.340 0.001 0.000 0.280 91 Q C -0.466 175.545 176.000 0.018 0.000 1.047 91 Q CA 0.031 55.855 55.803 0.036 0.000 0.907 91 Q CB 0.596 29.363 28.738 0.048 0.000 1.171 91 Q HN 0.292 nan 8.270 nan 0.000 0.381 92 R N 4.347 124.846 120.500 -0.000 0.000 2.347 92 R HA 0.335 4.675 4.340 0.001 0.000 0.304 92 R C -0.363 175.904 176.300 -0.055 0.000 1.072 92 R CA 0.234 56.304 56.100 -0.050 0.000 0.980 92 R CB 0.201 30.457 30.300 -0.072 0.000 0.986 92 R HN 0.634 nan 8.270 nan 0.000 0.448 93 I N -0.807 119.708 120.570 -0.092 0.000 3.343 93 I HA 0.642 4.813 4.170 0.001 0.000 0.315 93 I C -1.315 174.713 176.117 -0.150 0.000 1.153 93 I CA -1.445 59.831 61.300 -0.040 0.000 0.952 93 I CB 1.845 39.893 38.000 0.079 0.000 1.287 93 I HN 0.487 nan 8.210 nan 0.000 0.472 94 W N 1.501 122.859 121.300 0.098 0.000 2.600 94 W HA 0.661 5.321 4.660 0.000 0.000 0.325 94 W C -1.124 175.474 176.519 0.131 0.000 1.034 94 W CA -0.875 56.534 57.345 0.107 0.000 1.226 94 W CB 2.162 31.669 29.460 0.078 0.000 1.379 94 W HN 0.122 nan 8.180 nan 0.000 0.466 95 V N 4.885 125.064 119.914 0.442 0.000 2.333 95 V HA 0.173 4.293 4.120 0.001 0.000 0.274 95 V C -0.019 176.293 176.094 0.363 0.000 1.028 95 V CA -0.796 61.715 62.300 0.351 0.000 0.851 95 V CB 0.655 32.681 31.823 0.337 0.000 1.000 95 V HN 0.470 nan 8.190 nan 0.000 0.456 96 N N 6.056 124.907 118.700 0.251 0.000 2.425 96 N HA 0.446 5.186 4.740 0.001 0.000 0.268 96 N C -1.039 174.555 175.510 0.140 0.000 0.991 96 N CA -0.356 52.801 53.050 0.177 0.000 0.931 96 N CB 1.377 39.922 38.487 0.095 0.000 1.130 96 N HN 0.567 nan 8.380 nan 0.000 0.493 97 I N 2.526 123.198 120.570 0.170 0.000 2.362 97 I HA 0.235 4.405 4.170 0.001 0.000 0.289 97 I C 0.193 176.421 176.117 0.185 0.000 0.994 97 I CA -0.330 61.050 61.300 0.133 0.000 1.158 97 I CB 1.464 39.565 38.000 0.168 0.000 1.315 97 I HN 0.566 nan 8.210 nan 0.000 0.451 98 S N 5.265 121.023 115.700 0.096 0.000 2.752 98 S HA 0.407 4.877 4.470 0.001 0.000 0.284 98 S C 0.208 174.835 174.600 0.045 0.000 1.189 98 S CA -0.750 57.536 58.200 0.142 0.000 0.835 98 S CB 1.228 64.485 63.200 0.095 0.000 1.192 98 S HN 0.307 nan 8.310 nan 0.000 0.506 99 L N 1.712 122.983 121.223 0.080 0.000 2.265 99 L HA 0.094 4.434 4.340 0.001 0.000 0.215 99 L C 2.455 179.339 176.870 0.023 0.000 1.117 99 L CA 1.634 56.499 54.840 0.042 0.000 0.782 99 L CB -1.592 40.503 42.059 0.060 0.000 0.914 99 L HN 0.804 nan 8.230 nan 0.000 0.441 100 S N -0.898 114.816 115.700 0.023 0.000 2.561 100 S HA 0.322 4.793 4.470 0.001 0.000 0.225 100 S C 1.246 175.853 174.600 0.011 0.000 0.977 100 S CA 0.572 58.780 58.200 0.014 0.000 0.926 100 S CB -0.049 63.157 63.200 0.011 0.000 0.769 100 S HN 0.688 nan 8.310 nan 0.000 0.533 101 G N 1.268 110.072 108.800 0.007 0.000 2.516 101 G HA2 -0.167 3.794 3.960 0.001 0.000 0.220 101 G HA3 -0.167 3.794 3.960 0.001 0.000 0.220 101 G C -0.739 174.148 174.900 -0.020 0.000 1.165 101 G CA -0.558 44.547 45.100 0.007 0.000 1.013 101 G HN 0.305 nan 8.290 nan 0.000 0.590 102 I N 1.224 121.773 120.570 -0.036 0.000 2.404 102 I HA 0.504 4.675 4.170 0.001 0.000 0.293 102 I C 0.011 176.108 176.117 -0.034 0.000 0.992 102 I CA -0.607 60.663 61.300 -0.049 0.000 1.149 102 I CB 1.945 39.850 38.000 -0.159 0.000 1.315 102 I HN 0.325 nan 8.210 nan 0.000 0.446 103 K N 6.325 126.735 120.400 0.016 0.000 2.323 103 K HA 0.554 4.875 4.320 0.001 0.000 0.259 103 K C -1.128 175.529 176.600 0.096 0.000 0.947 103 K CA -0.754 55.545 56.287 0.020 0.000 0.819 103 K CB 2.230 34.747 32.500 0.029 0.000 1.109 103 K HN 0.367 nan 8.250 nan 0.000 0.429 104 I N 5.358 125.994 120.570 0.110 0.000 2.312 104 I HA 0.346 4.517 4.170 0.001 0.000 0.290 104 I C 0.017 176.251 176.117 0.195 0.000 1.008 104 I CA -0.474 60.941 61.300 0.193 0.000 1.226 104 I CB 0.512 38.664 38.000 0.252 0.000 1.371 104 I HN 0.510 nan 8.210 nan 0.000 0.468 105 I N 4.447 125.152 120.570 0.226 0.000 2.474 105 I HA 0.229 4.399 4.170 0.001 0.000 0.294 105 I C -0.009 176.252 176.117 0.240 0.000 1.005 105 I CA -0.848 60.584 61.300 0.220 0.000 1.113 105 I CB 2.340 40.482 38.000 0.236 0.000 1.289 105 I HN 0.445 nan 8.210 nan 0.000 0.436 106 D N 4.033 124.542 120.400 0.181 0.000 2.383 106 D HA -0.021 4.619 4.640 0.001 0.000 0.252 106 D C 1.076 177.491 176.300 0.193 0.000 1.166 106 D CA 0.267 54.356 54.000 0.147 0.000 0.879 106 D CB 1.095 41.957 40.800 0.105 0.000 1.164 106 D HN 0.604 nan 8.370 nan 0.000 0.462 107 E N 2.867 123.143 120.200 0.126 0.000 2.110 107 E HA -0.224 4.127 4.350 0.001 0.000 0.193 107 E C 1.267 177.959 176.600 0.153 0.000 0.988 107 E CA 0.752 57.231 56.400 0.132 0.000 0.804 107 E CB 0.283 29.908 29.700 -0.125 0.000 0.745 107 E HN 0.266 nan 8.360 nan 0.000 0.458 108 K N -0.070 120.385 120.400 0.092 0.000 1.991 108 K HA -0.070 4.251 4.320 0.001 0.000 0.207 108 K C 2.365 179.014 176.600 0.082 0.000 1.045 108 K CA 1.915 58.248 56.287 0.076 0.000 0.937 108 K CB -0.551 31.978 32.500 0.049 0.000 0.720 108 K HN 0.318 nan 8.250 nan 0.000 0.438 109 T N -3.449 111.152 114.554 0.078 0.000 3.035 109 T HA 0.123 4.473 4.350 0.001 0.000 0.259 109 T C 1.362 176.105 174.700 0.072 0.000 1.078 109 T CA 1.085 63.224 62.100 0.065 0.000 1.132 109 T CB 0.109 69.008 68.868 0.051 0.000 0.900 109 T HN 0.344 nan 8.240 nan 0.000 0.480 110 G N 0.856 109.719 108.800 0.104 0.000 2.143 110 G HA2 -0.215 3.745 3.960 0.001 0.000 0.249 110 G HA3 -0.215 3.745 3.960 0.001 0.000 0.249 110 G C 0.057 174.998 174.900 0.068 0.000 0.981 110 G CA -0.025 45.133 45.100 0.096 0.000 0.665 110 G HN 0.730 nan 8.290 nan 0.000 0.528 111 V N 1.846 121.800 119.914 0.066 0.000 2.614 111 V HA 0.324 4.444 4.120 0.001 0.000 0.291 111 V C 1.293 177.417 176.094 0.050 0.000 1.049 111 V CA -0.178 62.148 62.300 0.043 0.000 1.038 111 V CB 1.357 33.200 31.823 0.034 0.000 0.980 111 V HN 0.307 nan 8.190 nan 0.000 0.481 112 I N 4.149 124.735 120.570 0.026 0.000 2.329 112 I HA 0.131 4.301 4.170 0.001 0.000 0.295 112 I C 1.196 177.307 176.117 -0.010 0.000 1.109 112 I CA -0.035 61.279 61.300 0.024 0.000 1.297 112 I CB 0.648 38.650 38.000 0.004 0.000 1.433 112 I HN 0.691 nan 8.210 nan 0.000 0.509 113 E N 3.833 124.043 120.200 0.017 0.000 2.047 113 E HA -0.060 4.290 4.350 0.001 0.000 0.191 113 E C -0.364 176.029 176.600 -0.346 0.000 0.987 113 E CA 1.543 57.891 56.400 -0.087 0.000 0.799 113 E CB 0.217 29.992 29.700 0.125 0.000 0.752 113 E HN 0.602 nan 8.360 nan 0.000 0.449 114 H N -1.784 117.276 119.070 -0.017 0.000 2.961 114 H HA 0.494 5.050 4.556 0.000 0.000 0.371 114 H C -1.071 174.069 175.328 -0.312 0.000 1.190 114 H CA -0.818 55.136 56.048 -0.157 0.000 1.138 114 H CB 1.655 31.312 29.762 -0.174 0.000 1.816 114 H HN -0.116 nan 8.280 nan 0.000 0.551 115 E N 1.222 121.220 120.200 -0.336 0.000 2.278 115 E HA 0.285 4.636 4.350 0.001 0.000 0.272 115 E C -1.551 174.823 176.600 -0.377 0.000 0.890 115 E CA -0.758 55.465 56.400 -0.295 0.000 0.770 115 E CB 1.141 30.775 29.700 -0.110 0.000 1.212 115 E HN 0.748 nan 8.360 nan 0.000 0.415 116 H N 3.944 123.010 119.070 -0.007 0.000 2.800 116 H HA 0.328 4.884 4.556 0.001 0.000 0.322 116 H C -2.428 172.886 175.328 -0.024 0.000 0.979 116 H CA -2.130 53.907 56.048 -0.018 0.000 1.277 116 H CB 1.488 31.224 29.762 -0.043 0.000 1.484 116 H HN 0.264 nan 8.280 nan 0.000 0.512 117 P HA -0.096 nan 4.420 nan 0.000 0.269 117 P C 1.059 178.377 177.300 0.029 0.000 1.209 117 P CA -0.103 63.023 63.100 0.043 0.000 0.776 117 P CB 1.149 32.867 31.700 0.031 0.000 0.876 118 V N 2.515 122.437 119.914 0.014 0.000 2.317 118 V HA -0.307 3.814 4.120 0.001 0.000 0.251 118 V C 1.712 177.717 176.094 -0.148 0.000 1.065 118 V CA 2.680 64.964 62.300 -0.026 0.000 1.049 118 V CB -1.653 30.172 31.823 0.003 0.000 0.651 118 V HN 0.728 nan 8.190 nan 0.000 0.450 119 N N -0.461 118.188 118.700 -0.085 0.000 2.575 119 N HA -0.087 4.654 4.740 0.001 0.000 0.192 119 N C 1.201 176.677 175.510 -0.056 0.000 1.200 119 N CA 0.558 53.556 53.050 -0.087 0.000 0.897 119 N CB 0.016 38.477 38.487 -0.043 0.000 0.990 119 N HN 0.277 nan 8.380 nan 0.000 0.449 120 K N -0.002 120.375 120.400 -0.038 0.000 2.402 120 K HA 0.282 4.602 4.320 0.001 0.000 0.203 120 K C -0.153 176.456 176.600 0.015 0.000 1.077 120 K CA -0.102 56.186 56.287 0.001 0.000 1.051 120 K CB 1.048 33.571 32.500 0.039 0.000 0.907 120 K HN 0.288 nan 8.250 nan 0.000 0.554 121 I N 2.527 123.084 120.570 -0.021 0.000 2.297 121 I HA 0.013 4.183 4.170 0.001 0.000 0.291 121 I C 1.290 177.406 176.117 -0.001 0.000 1.033 121 I CA -0.104 61.227 61.300 0.050 0.000 1.253 121 I CB 1.375 39.434 38.000 0.098 0.000 1.396 121 I HN -0.012 nan 8.210 nan 0.000 0.476 122 S N 5.969 121.759 115.700 0.151 0.000 2.456 122 S HA 0.154 4.624 4.470 0.001 0.000 0.224 122 S C 0.135 174.915 174.600 0.300 0.000 1.035 122 S CA 0.104 58.400 58.200 0.160 0.000 0.940 122 S CB 0.229 63.555 63.200 0.209 0.000 0.799 122 S HN 0.468 nan 8.310 nan 0.000 0.508 123 F N 0.577 120.641 119.950 0.190 0.000 2.596 123 F HA 0.642 5.169 4.527 0.001 0.000 0.311 123 F C -1.786 174.205 175.800 0.318 0.000 1.116 123 F CA -1.492 56.639 58.000 0.218 0.000 0.957 123 F CB 1.527 40.626 39.000 0.164 0.000 1.250 123 F HN -0.040 nan 8.300 nan 0.000 0.444 124 I N 5.025 125.420 120.570 -0.292 0.000 2.362 124 I HA 0.590 4.760 4.170 0.001 0.000 0.289 124 I C -0.459 175.391 176.117 -0.446 0.000 0.994 124 I CA -0.746 60.485 61.300 -0.114 0.000 1.158 124 I CB 1.576 39.530 38.000 -0.077 0.000 1.315 124 I HN 0.743 nan 8.210 nan 0.000 0.451 125 A N 6.575 129.429 122.820 0.057 0.000 2.292 125 A HA 0.677 4.998 4.320 0.001 0.000 0.319 125 A C -0.253 177.469 177.584 0.230 0.000 1.206 125 A CA -0.549 51.598 52.037 0.182 0.000 0.835 125 A CB 0.776 20.126 19.000 0.583 0.000 1.164 125 A HN 0.753 nan 8.150 nan 0.000 0.505 126 R N 1.323 121.904 120.500 0.135 0.000 2.404 126 R HA 0.370 4.710 4.340 0.001 0.000 0.291 126 R C -1.068 175.327 176.300 0.158 0.000 1.025 126 R CA -0.244 55.934 56.100 0.131 0.000 0.991 126 R CB 0.832 31.164 30.300 0.052 0.000 1.053 126 R HN 0.678 nan 8.270 nan 0.000 0.479 127 D N 4.089 124.586 120.400 0.160 0.000 2.473 127 D HA 0.034 4.674 4.640 0.001 0.000 0.226 127 D C 0.973 177.326 176.300 0.088 0.000 1.089 127 D CA -0.451 53.627 54.000 0.131 0.000 0.883 127 D CB 1.310 42.197 40.800 0.144 0.000 1.029 127 D HN 0.373 nan 8.370 nan 0.000 0.517 128 V N 2.166 122.121 119.914 0.069 0.000 3.026 128 V HA -0.108 4.012 4.120 0.001 0.000 0.265 128 V C 1.586 177.704 176.094 0.041 0.000 1.121 128 V CA 2.036 64.366 62.300 0.049 0.000 1.142 128 V CB -1.285 30.562 31.823 0.040 0.000 0.730 128 V HN 0.622 nan 8.190 nan 0.000 0.503 129 T N -3.981 110.599 114.554 0.044 0.000 3.065 129 T HA 0.158 4.508 4.350 0.001 0.000 0.252 129 T C 0.427 175.150 174.700 0.038 0.000 1.099 129 T CA 0.514 62.635 62.100 0.035 0.000 1.063 129 T CB 0.008 68.894 68.868 0.030 0.000 0.948 129 T HN 0.541 nan 8.240 nan 0.000 0.506 130 D N 0.159 120.589 120.400 0.049 0.000 2.964 130 D HA 0.342 4.982 4.640 0.001 0.000 0.234 130 D C -0.207 176.127 176.300 0.057 0.000 1.223 130 D CA -0.590 53.441 54.000 0.051 0.000 0.889 130 D CB 1.663 42.498 40.800 0.058 0.000 1.609 130 D HN 0.083 nan 8.370 nan 0.000 0.523 131 N N 1.246 119.973 118.700 0.046 0.000 2.463 131 N HA 0.049 4.789 4.740 0.001 0.000 0.181 131 N C 0.515 176.056 175.510 0.052 0.000 1.078 131 N CA 0.329 53.405 53.050 0.043 0.000 0.902 131 N CB 0.709 39.215 38.487 0.031 0.000 0.970 131 N HN 0.063 nan 8.380 nan 0.000 0.451 132 R N 0.472 121.010 120.500 0.062 0.000 2.748 132 R HA 0.454 4.794 4.340 0.001 0.000 0.395 132 R C -1.080 175.281 176.300 0.102 0.000 1.128 132 R CA -0.202 55.942 56.100 0.074 0.000 1.042 132 R CB 1.216 31.549 30.300 0.056 0.000 1.392 132 R HN -0.014 nan 8.270 nan 0.000 0.582 133 A N 0.944 123.845 122.820 0.136 0.000 2.604 133 A HA 0.753 5.073 4.320 0.001 0.000 0.295 133 A C -1.250 176.493 177.584 0.264 0.000 1.067 133 A CA -0.763 51.365 52.037 0.152 0.000 0.683 133 A CB 1.294 20.345 19.000 0.084 0.000 1.281 133 A HN 0.306 nan 8.150 nan 0.000 0.407 134 F N -0.707 119.266 119.950 0.038 0.000 2.858 134 F HA 0.872 5.399 4.527 0.000 0.000 0.319 134 F C -0.186 175.641 175.800 0.045 0.000 1.166 134 F CA -0.154 57.881 58.000 0.059 0.000 0.899 134 F CB 0.766 39.773 39.000 0.013 0.000 1.332 134 F HN 1.371 nan 8.300 nan 0.000 0.461 135 G N -0.050 108.672 108.800 -0.130 0.000 2.682 135 G HA2 0.633 4.594 3.960 0.001 0.000 0.290 135 G HA3 0.633 4.594 3.960 0.001 0.000 0.290 135 G C -2.586 172.290 174.900 -0.040 0.000 1.425 135 G CA -0.557 44.199 45.100 -0.573 0.000 0.807 135 G HN 1.545 nan 8.290 nan 0.000 0.482 136 Y N -1.857 118.252 120.300 -0.319 0.000 2.571 136 Y HA 0.744 5.295 4.550 0.000 0.000 0.341 136 Y C -1.083 174.900 175.900 0.138 0.000 1.076 136 Y CA -1.599 56.546 58.100 0.075 0.000 1.029 136 Y CB 1.302 39.827 38.460 0.108 0.000 1.308 136 Y HN 0.464 nan 8.280 nan 0.000 0.461 137 V N 2.944 123.159 119.914 0.501 0.000 2.472 137 V HA 0.702 4.822 4.120 0.001 0.000 0.290 137 V C 0.166 176.484 176.094 0.373 0.000 1.037 137 V CA -0.471 62.083 62.300 0.423 0.000 0.908 137 V CB 0.820 32.908 31.823 0.441 0.000 0.985 137 V HN 1.216 nan 8.190 nan 0.000 0.454 138 C N 1.637 121.086 119.300 0.248 0.000 3.241 138 C HA 1.075 5.535 4.460 0.001 0.000 0.312 138 C C 0.092 175.109 174.990 0.046 0.000 1.350 138 C CA -0.220 58.864 59.018 0.111 0.000 1.415 138 C CB 1.065 28.728 27.740 -0.127 0.000 1.770 138 C HN 2.001 nan 8.230 nan 0.000 0.466 139 G N -0.001 108.789 108.800 -0.016 0.000 2.392 139 G HA2 0.515 4.475 3.960 0.001 0.000 0.677 139 G HA3 0.515 4.475 3.960 0.001 0.000 0.677 139 G C -0.244 174.547 174.900 -0.182 0.000 1.334 139 G CA 0.049 45.101 45.100 -0.079 0.000 0.961 139 G HN 2.186 nan 8.290 nan 0.000 0.616 140 G N -0.878 107.822 108.800 -0.167 0.000 2.616 140 G HA2 0.536 4.496 3.960 0.001 0.000 0.268 140 G HA3 0.536 4.496 3.960 0.001 0.000 0.268 140 G C 0.185 174.901 174.900 -0.306 0.000 1.213 140 G CA -0.215 44.792 45.100 -0.154 0.000 0.926 140 G HN 0.778 nan 8.290 nan 0.000 0.523 141 E N -0.239 119.885 120.200 -0.126 0.000 2.415 141 E HA 0.269 4.620 4.350 0.001 0.000 0.263 141 E C 1.158 177.739 176.600 -0.032 0.000 0.995 141 E CA 1.020 57.413 56.400 -0.012 0.000 0.915 141 E CB 0.652 30.392 29.700 0.067 0.000 0.951 141 E HN 1.007 nan 8.360 nan 0.000 0.449 142 G N 3.306 112.150 108.800 0.073 0.000 2.179 142 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 142 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 142 G C 0.264 175.173 174.900 0.014 0.000 0.977 142 G CA 0.562 45.705 45.100 0.072 0.000 0.641 142 G HN 0.588 nan 8.290 nan 0.000 0.533 143 Q N -0.131 119.588 119.800 -0.134 0.000 2.805 143 Q HA 0.484 4.825 4.340 0.001 0.000 0.360 143 Q C -0.553 175.345 176.000 -0.171 0.000 0.832 143 Q CA -0.652 55.092 55.803 -0.099 0.000 1.020 143 Q CB 0.171 28.867 28.738 -0.071 0.000 1.444 143 Q HN 0.569 nan 8.270 nan 0.000 0.391 144 H N 1.153 120.251 119.070 0.047 0.000 2.548 144 H HA 0.331 4.887 4.556 0.000 0.000 0.331 144 H C -0.465 174.908 175.328 0.075 0.000 1.093 144 H CA 0.292 56.379 56.048 0.065 0.000 1.367 144 H CB 1.100 30.895 29.762 0.055 0.000 1.455 144 H HN 0.296 nan 8.280 nan 0.000 0.519 145 Q N 1.946 121.873 119.800 0.211 0.000 2.372 145 Q HA 0.281 4.621 4.340 0.001 0.000 0.273 145 Q C -1.326 174.802 176.000 0.214 0.000 1.078 145 Q CA -0.950 54.948 55.803 0.157 0.000 0.806 145 Q CB 2.731 31.548 28.738 0.132 0.000 1.332 145 Q HN 0.488 nan 8.270 nan 0.000 0.435 146 F N 2.426 122.342 119.950 -0.057 0.000 2.404 146 F HA 0.473 5.000 4.527 0.000 0.000 0.354 146 F C -1.419 174.224 175.800 -0.261 0.000 1.122 146 F CA -0.787 57.167 58.000 -0.077 0.000 1.080 146 F CB 0.479 39.438 39.000 -0.067 0.000 1.131 146 F HN 0.396 nan 8.300 nan 0.000 0.471 147 F N 5.349 124.641 119.950 -1.095 0.000 2.361 147 F HA 0.584 5.112 4.527 0.000 0.000 0.364 147 F C 0.386 175.416 175.800 -1.283 0.000 1.120 147 F CA -0.705 56.666 58.000 -1.048 0.000 1.102 147 F CB 0.962 39.239 39.000 -1.205 0.000 1.183 147 F HN 0.604 nan 8.300 nan 0.000 0.476 148 A N 5.954 128.334 122.820 -0.734 0.000 2.289 148 A HA 0.782 5.103 4.320 0.001 0.000 0.298 148 A C -0.462 176.884 177.584 -0.396 0.000 1.208 148 A CA -0.432 51.279 52.037 -0.544 0.000 0.845 148 A CB 0.227 19.151 19.000 -0.126 0.000 1.125 148 A HN 0.738 nan 8.150 nan 0.000 0.517 149 I N 2.153 122.434 120.570 -0.483 0.000 2.545 149 I HA 0.341 4.511 4.170 0.001 0.000 0.292 149 I C -0.151 175.871 176.117 -0.159 0.000 1.040 149 I CA -0.793 60.300 61.300 -0.346 0.000 1.068 149 I CB 2.216 39.907 38.000 -0.514 0.000 1.251 149 I HN 0.442 nan 8.210 nan 0.000 0.424 150 K N 5.027 125.399 120.400 -0.046 0.000 2.316 150 K HA 0.330 4.651 4.320 0.001 0.000 0.267 150 K C -0.489 176.145 176.600 0.057 0.000 1.025 150 K CA -0.362 55.936 56.287 0.018 0.000 0.896 150 K CB 1.357 33.862 32.500 0.009 0.000 1.124 150 K HN 0.763 nan 8.250 nan 0.000 0.451 151 T N -0.095 114.524 114.554 0.109 0.000 2.907 151 T HA 0.187 4.537 4.350 0.001 0.000 0.298 151 T C 1.512 176.254 174.700 0.070 0.000 1.017 151 T CA -0.421 61.748 62.100 0.115 0.000 1.118 151 T CB 1.470 70.417 68.868 0.132 0.000 0.948 151 T HN 0.551 nan 8.240 nan 0.000 0.531 152 G N 1.311 110.146 108.800 0.058 0.000 2.408 152 G HA2 -0.014 3.946 3.960 0.001 0.000 0.217 152 G HA3 -0.014 3.946 3.960 0.001 0.000 0.217 152 G C 0.809 175.737 174.900 0.046 0.000 1.150 152 G CA 0.557 45.673 45.100 0.027 0.000 0.776 152 G HN 0.642 nan 8.290 nan 0.000 0.542 153 Q N -0.895 118.951 119.800 0.077 0.000 3.184 153 Q HA 0.328 4.669 4.340 0.001 0.000 0.236 153 Q C -0.062 175.979 176.000 0.068 0.000 1.038 153 Q CA -0.672 55.176 55.803 0.075 0.000 0.857 153 Q CB -0.053 28.747 28.738 0.103 0.000 1.957 153 Q HN 0.130 nan 8.270 nan 0.000 0.453 154 Q N 0.101 119.937 119.800 0.060 0.000 2.392 154 Q HA 0.212 4.553 4.340 0.001 0.000 0.262 154 Q C 0.472 176.477 176.000 0.008 0.000 1.003 154 Q CA 0.264 56.089 55.803 0.036 0.000 0.888 154 Q CB 0.880 29.635 28.738 0.028 0.000 1.260 154 Q HN 0.746 nan 8.270 nan 0.000 0.435 155 A N 2.381 125.200 122.820 -0.003 0.000 1.935 155 A HA -0.144 4.177 4.320 0.001 0.000 0.214 155 A C 1.849 179.318 177.584 -0.192 0.000 1.178 155 A CA 1.179 53.178 52.037 -0.064 0.000 0.640 155 A CB -0.133 18.908 19.000 0.069 0.000 0.825 155 A HN 0.736 nan 8.150 nan 0.000 0.447 156 E N 0.735 120.870 120.200 -0.108 0.000 2.048 156 E HA -0.175 4.175 4.350 0.001 0.000 0.202 156 E C -0.609 175.899 176.600 -0.153 0.000 1.021 156 E CA 2.432 58.760 56.400 -0.120 0.000 0.825 156 E CB -0.975 28.692 29.700 -0.055 0.000 0.756 156 E HN 0.461 nan 8.360 nan 0.000 0.454 157 P HA -0.176 nan 4.420 nan 0.000 0.218 157 P C 1.511 178.714 177.300 -0.162 0.000 1.146 157 P CA 1.008 64.079 63.100 -0.048 0.000 0.813 157 P CB -0.000 31.742 31.700 0.070 0.000 0.778 158 L N -0.237 120.727 121.223 -0.432 0.000 2.095 158 L HA -0.038 4.302 4.340 0.001 0.000 0.204 158 L C 2.464 178.953 176.870 -0.636 0.000 1.080 158 L CA 1.479 55.853 54.840 -0.776 0.000 0.759 158 L CB -1.252 40.172 42.059 -1.057 0.000 0.914 158 L HN -0.247 nan 8.230 nan 0.000 0.439 159 V N -1.130 118.411 119.914 -0.622 0.000 2.407 159 V HA -0.260 3.861 4.120 0.001 0.000 0.248 159 V C 2.530 178.425 176.094 -0.332 0.000 1.055 159 V CA 1.568 63.556 62.300 -0.520 0.000 1.049 159 V CB -0.532 31.071 31.823 -0.366 0.000 0.662 159 V HN 0.311 nan 8.190 nan 0.000 0.455 160 V N -0.137 119.641 119.914 -0.227 0.000 2.295 160 V HA -0.256 3.864 4.120 0.001 0.000 0.246 160 V C 2.370 178.405 176.094 -0.097 0.000 1.049 160 V CA 2.193 64.417 62.300 -0.127 0.000 1.024 160 V CB -0.634 31.154 31.823 -0.057 0.000 0.648 160 V HN 0.546 nan 8.190 nan 0.000 0.447 161 D N 0.053 120.419 120.400 -0.057 0.000 2.106 161 D HA -0.178 4.462 4.640 0.001 0.000 0.191 161 D C 2.158 178.362 176.300 -0.161 0.000 0.997 161 D CA 1.493 55.552 54.000 0.099 0.000 0.834 161 D CB -0.239 40.689 40.800 0.214 0.000 0.956 161 D HN 0.330 nan 8.370 nan 0.000 0.448 162 L N 0.648 121.645 121.223 -0.377 0.000 2.079 162 L HA -0.194 4.146 4.340 0.001 0.000 0.210 162 L C 2.569 178.932 176.870 -0.846 0.000 1.081 162 L CA 1.160 55.575 54.840 -0.707 0.000 0.752 162 L CB -0.365 41.272 42.059 -0.705 0.000 0.896 162 L HN 0.044 nan 8.230 nan 0.000 0.433 163 K N 0.117 120.226 120.400 -0.485 0.000 2.026 163 K HA -0.204 4.117 4.320 0.001 0.000 0.208 163 K C 1.665 178.156 176.600 -0.181 0.000 1.048 163 K CA 1.827 57.929 56.287 -0.308 0.000 0.929 163 K CB -0.032 32.368 32.500 -0.166 0.000 0.713 163 K HN 0.228 nan 8.250 nan 0.000 0.439 164 D N 1.171 121.510 120.400 -0.101 0.000 2.117 164 D HA -0.180 4.460 4.640 0.001 0.000 0.197 164 D C 1.937 178.219 176.300 -0.031 0.000 0.987 164 D CA 0.797 54.823 54.000 0.043 0.000 0.829 164 D CB -0.283 40.655 40.800 0.231 0.000 0.961 164 D HN 0.162 nan 8.370 nan 0.000 0.460 165 L N 0.336 121.323 121.223 -0.393 0.000 1.990 165 L HA -0.166 4.175 4.340 0.001 0.000 0.213 165 L C 2.247 179.060 176.870 -0.095 0.000 1.072 165 L CA 1.656 56.106 54.840 -0.650 0.000 0.755 165 L CB -0.983 40.434 42.059 -1.070 0.000 0.889 165 L HN 0.038 nan 8.230 nan 0.000 0.432 166 F N -1.141 118.695 119.950 -0.189 0.000 2.202 166 F HA -0.286 4.241 4.527 0.001 0.000 0.301 166 F C 2.628 178.422 175.800 -0.009 0.000 1.082 166 F CA 0.733 58.679 58.000 -0.090 0.000 1.313 166 F CB -0.228 38.717 39.000 -0.092 0.000 1.024 166 F HN 0.299 nan 8.300 nan 0.000 0.495 167 Q N 0.941 120.849 119.800 0.180 0.000 2.046 167 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 167 Q C 2.044 178.171 176.000 0.211 0.000 0.975 167 Q CA 1.673 57.575 55.803 0.165 0.000 0.836 167 Q CB -0.474 28.329 28.738 0.109 0.000 0.896 167 Q HN 0.244 nan 8.270 nan 0.000 0.428 168 V N 0.603 120.616 119.914 0.166 0.000 2.237 168 V HA -0.252 3.868 4.120 0.001 0.000 0.245 168 V C 2.254 178.432 176.094 0.139 0.000 1.046 168 V CA 1.565 63.960 62.300 0.158 0.000 1.007 168 V CB -0.781 31.146 31.823 0.174 0.000 0.638 168 V HN 0.362 nan 8.190 nan 0.000 0.445 169 I N -0.320 120.327 120.570 0.127 0.000 2.185 169 I HA -0.328 3.843 4.170 0.001 0.000 0.246 169 I C 2.437 178.620 176.117 0.110 0.000 1.088 169 I CA 2.295 63.655 61.300 0.100 0.000 1.347 169 I CB -1.265 36.790 38.000 0.092 0.000 1.041 169 I HN 0.447 nan 8.210 nan 0.000 0.415 170 Y N 2.560 122.881 120.300 0.035 0.000 2.114 170 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 170 Y C 2.512 178.429 175.900 0.028 0.000 1.143 170 Y CA 1.942 60.057 58.100 0.026 0.000 1.135 170 Y CB -0.423 38.057 38.460 0.034 0.000 0.980 170 Y HN 0.212 nan 8.280 nan 0.000 0.499 171 N N 0.155 118.900 118.700 0.074 0.000 2.036 171 N HA -0.213 4.528 4.740 0.001 0.000 0.195 171 N C 2.043 177.506 175.510 -0.079 0.000 1.037 171 N CA 1.978 55.018 53.050 -0.017 0.000 0.855 171 N CB -1.000 37.540 38.487 0.090 0.000 1.033 171 N HN 0.315 nan 8.380 nan 0.000 0.423 172 V N 2.052 121.952 119.914 -0.023 0.000 2.231 172 V HA -0.301 3.819 4.120 0.001 0.000 0.248 172 V C 2.523 178.577 176.094 -0.068 0.000 1.054 172 V CA 2.159 64.444 62.300 -0.026 0.000 1.015 172 V CB -0.669 31.157 31.823 0.005 0.000 0.638 172 V HN 0.473 nan 8.190 nan 0.000 0.444 173 K N -0.070 120.274 120.400 -0.093 0.000 2.074 173 K HA -0.293 4.027 4.320 0.001 0.000 0.209 173 K C 2.346 178.851 176.600 -0.158 0.000 1.048 173 K CA 1.902 58.122 56.287 -0.112 0.000 0.926 173 K CB -0.261 32.171 32.500 -0.113 0.000 0.713 173 K HN 0.200 nan 8.250 nan 0.000 0.444 174 K N 1.436 121.676 120.400 -0.266 0.000 2.009 174 K HA -0.136 4.184 4.320 0.001 0.000 0.210 174 K C 1.947 178.468 176.600 -0.131 0.000 1.049 174 K CA 1.765 57.898 56.287 -0.256 0.000 0.929 174 K CB -0.197 32.076 32.500 -0.378 0.000 0.714 174 K HN 0.254 nan 8.250 nan 0.000 0.440 175 K N 0.710 121.051 120.400 -0.100 0.000 2.001 175 K HA -0.182 4.138 4.320 0.001 0.000 0.214 175 K C 2.096 178.669 176.600 -0.045 0.000 1.050 175 K CA 1.998 58.253 56.287 -0.054 0.000 0.934 175 K CB -0.221 32.258 32.500 -0.035 0.000 0.718 175 K HN 0.288 nan 8.250 nan 0.000 0.443 176 E N 0.748 120.921 120.200 -0.045 0.000 2.169 176 E HA -0.265 4.086 4.350 0.001 0.000 0.202 176 E C 2.062 178.642 176.600 -0.035 0.000 1.016 176 E CA 1.447 57.827 56.400 -0.034 0.000 0.817 176 E CB -0.089 29.591 29.700 -0.033 0.000 0.736 176 E HN 0.377 nan 8.360 nan 0.000 0.462 177 E N 0.600 120.771 120.200 -0.048 0.000 2.028 177 E HA -0.167 4.183 4.350 0.001 0.000 0.191 177 E C 1.741 178.322 176.600 -0.031 0.000 0.988 177 E CA 1.022 57.397 56.400 -0.041 0.000 0.799 177 E CB 0.017 29.684 29.700 -0.054 0.000 0.755 177 E HN 0.228 nan 8.360 nan 0.000 0.447 178 D N 0.327 120.707 120.400 -0.034 0.000 2.309 178 D HA -0.147 4.493 4.640 0.001 0.000 0.212 178 D C 1.673 177.963 176.300 -0.017 0.000 0.968 178 D CA 0.901 54.888 54.000 -0.023 0.000 0.882 178 D CB 0.017 40.803 40.800 -0.023 0.000 0.918 178 D HN 0.104 nan 8.370 nan 0.000 0.503 179 K N 0.999 121.388 120.400 -0.018 0.000 2.128 179 K HA -0.002 4.318 4.320 0.001 0.000 0.202 179 K C 1.862 178.455 176.600 -0.011 0.000 1.050 179 K CA 0.442 56.721 56.287 -0.013 0.000 0.966 179 K CB 0.342 32.834 32.500 -0.013 0.000 0.759 179 K HN -0.130 nan 8.250 nan 0.000 0.454 180 K N 0.832 121.224 120.400 -0.013 0.000 2.148 180 K HA -0.078 4.242 4.320 0.001 0.000 0.204 180 K C 0.478 177.073 176.600 -0.009 0.000 1.050 180 K CA 1.004 57.284 56.287 -0.011 0.000 0.942 180 K CB 0.065 32.557 32.500 -0.012 0.000 0.724 180 K HN 0.059 nan 8.250 nan 0.000 0.446 181 K N 0.000 120.394 120.400 -0.010 0.000 2.780 181 K HA 0.000 4.320 4.320 0.001 0.000 0.191 181 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 181 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543