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 1p32_1_C DATA FIRST_RESID 74 DATA SEQUENCE MHTDGDKAFV DFLSDEIKEE RKIQKHKTLP KMSGGWELEL NGTEAKLVRK DATA SEQUENCE VAGEKITVTF NINNSIXXXX XXXXXXXXXX XXXXXXXELT STPNFVVEVI DATA SEQUENCE KNDDGKKALV LDCHYPXXXX XXXXXXXXDI FSIREVSFQS TGESEWKDTN DATA SEQUENCE YTLNTDSLDW ALYDHLMDFL ADRGVDNTFA DELVELSTAL EHQEYITFLE DATA SEQUENCE DLKSFVKSQ 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 74 M HA 0.000 nan 4.480 nan 0.000 0.227 74 M C 0.000 176.320 176.300 0.033 0.000 1.140 74 M CA 0.000 55.305 55.300 0.009 0.000 0.988 74 M CB 0.000 32.606 32.600 0.011 0.000 1.302 75 H N 1.883 120.932 119.070 -0.035 0.000 3.108 75 H HA 0.454 5.009 4.556 -0.002 0.000 0.301 75 H C -1.542 173.782 175.328 -0.007 0.000 1.139 75 H CA 0.458 56.490 56.048 -0.028 0.000 1.552 75 H CB 1.295 31.035 29.762 -0.037 0.000 1.663 75 H HN 0.946 nan 8.280 nan 0.000 0.517 76 T N 0.489 115.040 114.554 -0.005 0.000 2.849 76 T HA 0.137 4.486 4.350 -0.002 0.000 0.276 76 T C 1.109 175.846 174.700 0.062 0.000 0.971 76 T CA -0.618 61.508 62.100 0.043 0.000 0.949 76 T CB 1.264 70.135 68.868 0.006 0.000 1.093 76 T HN 0.345 nan 8.240 nan 0.000 0.545 77 D N 0.485 120.921 120.400 0.061 0.000 2.178 77 D HA -0.003 4.636 4.640 -0.002 0.000 0.202 77 D C 2.245 178.572 176.300 0.044 0.000 0.974 77 D CA 1.379 55.418 54.000 0.065 0.000 0.841 77 D CB -0.759 40.069 40.800 0.046 0.000 0.953 77 D HN 0.797 nan 8.370 nan 0.000 0.478 78 G N 1.343 110.155 108.800 0.019 0.000 2.418 78 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 78 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 78 G C 1.322 176.250 174.900 0.047 0.000 1.158 78 G CA 0.710 45.819 45.100 0.014 0.000 0.771 78 G HN 0.111 nan 8.290 nan 0.000 0.545 79 D N 0.612 121.004 120.400 -0.013 0.000 2.104 79 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 79 D C 2.305 178.571 176.300 -0.056 0.000 0.994 79 D CA 1.298 55.246 54.000 -0.086 0.000 0.830 79 D CB -0.181 40.354 40.800 -0.441 0.000 0.959 79 D HN 0.279 nan 8.370 nan 0.000 0.452 80 K N 1.192 121.585 120.400 -0.012 0.000 2.032 80 K HA -0.077 4.242 4.320 -0.002 0.000 0.209 80 K C 1.838 178.526 176.600 0.146 0.000 1.048 80 K CA 1.727 58.110 56.287 0.159 0.000 0.927 80 K CB -0.563 32.068 32.500 0.218 0.000 0.712 80 K HN 0.036 nan 8.250 nan 0.000 0.441 81 A N -0.225 122.675 122.820 0.133 0.000 2.015 81 A HA -0.068 4.251 4.320 -0.002 0.000 0.219 81 A C 2.095 179.831 177.584 0.254 0.000 1.163 81 A CA 1.106 53.232 52.037 0.148 0.000 0.646 81 A CB -0.748 18.303 19.000 0.085 0.000 0.806 81 A HN 0.462 nan 8.150 nan 0.000 0.448 82 F N 0.739 120.723 119.950 0.056 0.000 2.163 82 F HA -0.074 4.453 4.527 -0.001 0.000 0.297 82 F C 2.287 178.182 175.800 0.157 0.000 1.094 82 F CA 1.322 59.382 58.000 0.101 0.000 1.290 82 F CB -0.737 38.285 39.000 0.036 0.000 1.017 82 F HN 0.057 nan 8.300 nan 0.000 0.483 83 V N 0.609 120.639 119.914 0.192 0.000 2.343 83 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 83 V C 2.174 178.327 176.094 0.098 0.000 1.051 83 V CA 2.195 64.524 62.300 0.048 0.000 1.036 83 V CB -0.682 31.162 31.823 0.034 0.000 0.654 83 V HN 0.177 nan 8.190 nan 0.000 0.451 84 D N -0.472 120.017 120.400 0.148 0.000 2.117 84 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 84 D C 1.859 178.248 176.300 0.148 0.000 0.987 84 D CA 1.278 55.352 54.000 0.123 0.000 0.829 84 D CB -0.374 40.501 40.800 0.125 0.000 0.961 84 D HN 0.468 nan 8.370 nan 0.000 0.460 85 F N 1.432 121.449 119.950 0.112 0.000 2.095 85 F HA -0.148 4.379 4.527 0.000 0.000 0.298 85 F C 2.048 177.915 175.800 0.111 0.000 1.104 85 F CA 1.200 59.275 58.000 0.125 0.000 1.232 85 F CB -0.415 38.697 39.000 0.187 0.000 0.987 85 F HN -0.110 nan 8.300 nan 0.000 0.475 86 L N -0.473 120.759 121.223 0.015 0.000 2.083 86 L HA -0.241 4.098 4.340 -0.002 0.000 0.209 86 L C 2.571 179.325 176.870 -0.193 0.000 1.083 86 L CA 1.428 56.173 54.840 -0.159 0.000 0.752 86 L CB -0.982 41.022 42.059 -0.092 0.000 0.899 86 L HN 0.123 nan 8.230 nan 0.000 0.433 87 S N -0.290 115.343 115.700 -0.111 0.000 2.359 87 S HA -0.197 4.272 4.470 -0.002 0.000 0.224 87 S C 1.555 176.086 174.600 -0.114 0.000 1.035 87 S CA 1.528 59.673 58.200 -0.092 0.000 1.018 87 S CB -0.301 62.873 63.200 -0.044 0.000 0.876 87 S HN 0.474 nan 8.310 nan 0.000 0.448 88 D N 0.784 121.103 120.400 -0.135 0.000 2.097 88 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 88 D C 2.037 178.227 176.300 -0.183 0.000 0.984 88 D CA 1.067 54.990 54.000 -0.129 0.000 0.826 88 D CB -0.429 40.309 40.800 -0.102 0.000 0.973 88 D HN 0.350 nan 8.370 nan 0.000 0.460 89 E N 1.121 121.113 120.200 -0.347 0.000 2.070 89 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 89 E C 2.192 178.695 176.600 -0.162 0.000 1.004 89 E CA 0.986 57.189 56.400 -0.328 0.000 0.805 89 E CB -0.393 28.980 29.700 -0.545 0.000 0.744 89 E HN 0.292 nan 8.360 nan 0.000 0.451 90 I N 0.229 120.698 120.570 -0.168 0.000 2.226 90 I HA -0.296 3.872 4.170 -0.002 0.000 0.245 90 I C 2.324 178.396 176.117 -0.074 0.000 1.100 90 I CA 1.435 62.663 61.300 -0.121 0.000 1.374 90 I CB -0.292 37.631 38.000 -0.128 0.000 1.057 90 I HN 0.091 nan 8.210 nan 0.000 0.413 91 K N 0.436 120.795 120.400 -0.068 0.000 2.057 91 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 91 K C 2.059 178.648 176.600 -0.018 0.000 1.049 91 K CA 1.139 57.401 56.287 -0.040 0.000 0.931 91 K CB -0.132 32.346 32.500 -0.037 0.000 0.714 91 K HN 0.259 nan 8.250 nan 0.000 0.440 92 E N 1.086 121.276 120.200 -0.018 0.000 2.077 92 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 92 E C 1.976 178.607 176.600 0.053 0.000 0.989 92 E CA 1.086 57.494 56.400 0.014 0.000 0.800 92 E CB -0.057 29.649 29.700 0.009 0.000 0.746 92 E HN 0.296 nan 8.360 nan 0.000 0.452 93 E N 0.728 120.970 120.200 0.070 0.000 2.077 93 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 93 E C 2.170 178.812 176.600 0.070 0.000 0.989 93 E CA 0.692 57.187 56.400 0.159 0.000 0.800 93 E CB -0.217 29.593 29.700 0.184 0.000 0.746 93 E HN 0.250 nan 8.360 nan 0.000 0.452 94 R N 0.702 121.201 120.500 -0.001 0.000 2.092 94 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 94 R C 2.442 178.745 176.300 0.004 0.000 1.119 94 R CA 1.080 57.160 56.100 -0.033 0.000 0.970 94 R CB -0.167 30.110 30.300 -0.038 0.000 0.864 94 R HN 0.030 nan 8.270 nan 0.000 0.440 95 K N 1.066 121.480 120.400 0.022 0.000 2.097 95 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 95 K C 1.901 178.537 176.600 0.060 0.000 1.049 95 K CA 1.230 57.539 56.287 0.036 0.000 0.933 95 K CB 0.049 32.566 32.500 0.029 0.000 0.717 95 K HN 0.130 nan 8.250 nan 0.000 0.442 96 I N 0.360 120.978 120.570 0.080 0.000 2.406 96 I HA -0.209 3.959 4.170 -0.002 0.000 0.249 96 I C 2.704 178.904 176.117 0.138 0.000 1.122 96 I CA 0.836 62.199 61.300 0.105 0.000 1.431 96 I CB -0.198 37.883 38.000 0.137 0.000 1.087 96 I HN 0.362 nan 8.210 nan 0.000 0.424 97 Q N 1.891 121.773 119.800 0.136 0.000 1.922 97 Q HA -0.108 4.231 4.340 -0.002 0.000 0.201 97 Q C 0.596 176.642 176.000 0.075 0.000 0.979 97 Q CA 0.906 56.758 55.803 0.081 0.000 0.841 97 Q CB 0.066 28.675 28.738 -0.215 0.000 0.903 97 Q HN 0.247 nan 8.270 nan 0.000 0.431 98 K N 1.416 121.837 120.400 0.036 0.000 2.178 98 K HA -0.187 4.132 4.320 -0.002 0.000 0.256 98 K C 0.035 176.710 176.600 0.125 0.000 1.258 98 K CA 0.596 56.912 56.287 0.048 0.000 1.273 98 K CB -0.168 32.341 32.500 0.016 0.000 0.834 98 K HN 0.432 nan 8.250 nan 0.000 0.447 99 H N 0.636 119.710 119.070 0.006 0.000 2.825 99 H HA 0.076 4.631 4.556 -0.002 0.000 0.198 99 H C -1.047 174.287 175.328 0.010 0.000 1.061 99 H CA 0.058 56.112 56.048 0.010 0.000 0.904 99 H CB 0.595 30.366 29.762 0.016 0.000 1.170 99 H HN 0.482 nan 8.280 nan 0.000 0.640 100 K N 1.152 121.644 120.400 0.154 0.000 2.527 100 K HA 0.469 4.788 4.320 -0.002 0.000 0.260 100 K C -1.038 175.595 176.600 0.053 0.000 0.937 100 K CA -0.398 55.954 56.287 0.107 0.000 0.826 100 K CB 2.391 34.960 32.500 0.115 0.000 1.359 100 K HN -0.015 nan 8.250 nan 0.000 0.434 101 T N 2.022 116.597 114.554 0.035 0.000 2.936 101 T HA 0.263 4.612 4.350 -0.002 0.000 0.282 101 T C -0.483 174.230 174.700 0.023 0.000 1.003 101 T CA -0.700 61.413 62.100 0.022 0.000 1.005 101 T CB 0.733 69.609 68.868 0.013 0.000 1.097 101 T HN 0.479 nan 8.240 nan 0.000 0.532 102 L N 4.994 126.228 121.223 0.019 0.000 2.700 102 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 102 L C -1.676 175.202 176.870 0.014 0.000 1.176 102 L CA -1.142 53.710 54.840 0.020 0.000 0.961 102 L CB -0.457 41.615 42.059 0.022 0.000 1.249 102 L HN 0.392 nan 8.230 nan 0.000 0.487 103 P HA -0.037 nan 4.420 nan 0.000 0.265 103 P C -0.872 176.422 177.300 -0.010 0.000 1.187 103 P CA -0.054 63.041 63.100 -0.008 0.000 0.766 103 P CB 0.530 32.212 31.700 -0.029 0.000 0.820 104 K N 2.853 123.253 120.400 -0.001 0.000 2.118 104 K HA 0.347 4.666 4.320 -0.002 0.000 0.267 104 K C -0.021 176.581 176.600 0.003 0.000 0.991 104 K CA -0.662 55.634 56.287 0.015 0.000 0.916 104 K CB 0.523 33.043 32.500 0.033 0.000 1.041 104 K HN 0.364 nan 8.250 nan 0.000 0.455 105 M N 3.280 122.897 119.600 0.029 0.000 2.080 105 M HA 0.130 4.609 4.480 -0.002 0.000 0.350 105 M C -0.207 176.204 176.300 0.185 0.000 1.173 105 M CA -0.344 54.973 55.300 0.029 0.000 1.052 105 M CB 0.805 33.388 32.600 -0.028 0.000 1.577 105 M HN 0.641 nan 8.290 nan 0.000 0.455 106 S N 1.055 116.859 115.700 0.172 0.000 2.584 106 S HA 0.750 5.219 4.470 -0.002 0.000 0.273 106 S C 1.029 175.836 174.600 0.344 0.000 1.311 106 S CA 0.185 58.506 58.200 0.202 0.000 1.034 106 S CB 1.335 64.612 63.200 0.128 0.000 0.939 106 S HN 1.094 nan 8.310 nan 0.000 0.513 107 G N 0.180 109.114 108.800 0.223 0.000 2.183 107 G HA2 0.305 4.264 3.960 -0.002 0.000 0.168 107 G HA3 0.305 4.264 3.960 -0.002 0.000 0.168 107 G C 0.897 175.733 174.900 -0.107 0.000 1.008 107 G CA 0.155 45.331 45.100 0.127 0.000 0.677 107 G HN 2.271 nan 8.290 nan 0.000 0.498 108 G N -1.322 107.479 108.800 0.002 0.000 2.143 108 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.248 108 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.248 108 G C 0.428 175.278 174.900 -0.083 0.000 0.991 108 G CA 0.450 45.509 45.100 -0.068 0.000 0.689 108 G HN 1.139 nan 8.290 nan 0.000 0.522 109 W N 0.274 121.612 121.300 0.062 0.000 2.181 109 W HA 0.555 5.214 4.660 -0.002 0.000 0.335 109 W C 0.690 177.244 176.519 0.058 0.000 1.310 109 W CA -0.123 57.268 57.345 0.077 0.000 1.226 109 W CB 0.595 30.138 29.460 0.137 0.000 1.155 109 W HN 0.222 nan 8.180 nan 0.000 0.565 110 E N 2.684 123.055 120.200 0.284 0.000 2.133 110 E HA 0.378 4.726 4.350 -0.002 0.000 0.274 110 E C -1.619 175.093 176.600 0.186 0.000 0.930 110 E CA -0.911 55.594 56.400 0.175 0.000 0.770 110 E CB 0.886 30.650 29.700 0.106 0.000 1.104 110 E HN 0.339 nan 8.360 nan 0.000 0.403 111 L N 3.891 125.196 121.223 0.137 0.000 2.312 111 L HA 0.486 4.825 4.340 -0.002 0.000 0.281 111 L C -0.913 175.993 176.870 0.060 0.000 1.070 111 L CA 0.107 55.009 54.840 0.102 0.000 0.805 111 L CB 1.009 43.118 42.059 0.083 0.000 1.174 111 L HN 0.618 nan 8.230 nan 0.000 0.434 112 E N 5.538 125.759 120.200 0.036 0.000 2.256 112 E HA 0.500 4.849 4.350 -0.002 0.000 0.268 112 E C -1.428 175.154 176.600 -0.029 0.000 0.877 112 E CA -0.613 55.794 56.400 0.011 0.000 0.757 112 E CB 2.160 31.873 29.700 0.021 0.000 1.183 112 E HN 0.533 nan 8.360 nan 0.000 0.418 113 L N 2.296 123.502 121.223 -0.027 0.000 2.334 113 L HA 0.510 4.849 4.340 -0.002 0.000 0.276 113 L C -0.086 176.762 176.870 -0.037 0.000 1.014 113 L CA -0.631 54.180 54.840 -0.050 0.000 0.815 113 L CB 1.539 43.578 42.059 -0.033 0.000 1.268 113 L HN 0.556 nan 8.230 nan 0.000 0.428 114 N N 1.723 120.393 118.700 -0.050 0.000 2.725 114 N HA 0.349 5.088 4.740 -0.002 0.000 0.248 114 N C 0.265 175.756 175.510 -0.031 0.000 1.402 114 N CA 0.391 53.422 53.050 -0.031 0.000 0.766 114 N CB 0.810 39.279 38.487 -0.030 0.000 1.223 114 N HN 0.905 nan 8.380 nan 0.000 0.515 115 G N 1.439 110.228 108.800 -0.019 0.000 2.561 115 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.289 115 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.289 115 G C 0.852 175.740 174.900 -0.020 0.000 1.169 115 G CA 0.774 45.869 45.100 -0.009 0.000 0.980 115 G HN 0.611 nan 8.290 nan 0.000 0.550 116 T N -0.640 113.902 114.554 -0.020 0.000 3.113 116 T HA 0.307 4.656 4.350 -0.002 0.000 0.256 116 T C 0.869 175.521 174.700 -0.081 0.000 1.131 116 T CA 1.608 63.693 62.100 -0.026 0.000 1.074 116 T CB 0.215 69.079 68.868 -0.006 0.000 0.944 116 T HN 0.741 nan 8.240 nan 0.000 0.516 117 E N 1.095 121.235 120.200 -0.101 0.000 2.229 117 E HA 0.545 4.894 4.350 -0.002 0.000 0.283 117 E C -0.840 175.599 176.600 -0.269 0.000 1.030 117 E CA -0.669 55.630 56.400 -0.169 0.000 0.836 117 E CB 0.861 30.505 29.700 -0.093 0.000 1.068 117 E HN 0.474 nan 8.360 nan 0.000 0.401 118 A N 4.923 127.417 122.820 -0.544 0.000 2.365 118 A HA 0.529 4.848 4.320 -0.002 0.000 0.318 118 A C -0.995 176.311 177.584 -0.462 0.000 1.091 118 A CA -0.748 50.929 52.037 -0.600 0.000 0.763 118 A CB 1.328 19.709 19.000 -1.031 0.000 1.248 118 A HN 0.597 nan 8.150 nan 0.000 0.442 119 K N 2.709 122.998 120.400 -0.184 0.000 2.507 119 K HA 0.610 4.929 4.320 -0.002 0.000 0.252 119 K C -1.916 174.731 176.600 0.079 0.000 0.943 119 K CA -0.407 55.866 56.287 -0.023 0.000 0.808 119 K CB 1.067 33.573 32.500 0.010 0.000 1.142 119 K HN 0.682 nan 8.250 nan 0.000 0.426 120 L N 4.500 125.826 121.223 0.171 0.000 2.282 120 L HA 0.495 4.834 4.340 -0.002 0.000 0.288 120 L C -0.716 176.423 176.870 0.450 0.000 1.033 120 L CA -1.064 53.950 54.840 0.290 0.000 0.807 120 L CB 1.761 43.937 42.059 0.195 0.000 1.209 120 L HN 0.325 nan 8.230 nan 0.000 0.423 121 V N 4.069 124.239 119.914 0.426 0.000 2.555 121 V HA 0.604 4.723 4.120 -0.002 0.000 0.302 121 V C -0.275 175.917 176.094 0.163 0.000 1.038 121 V CA -0.698 61.784 62.300 0.304 0.000 0.887 121 V CB 2.144 34.056 31.823 0.149 0.000 0.991 121 V HN 0.730 nan 8.190 nan 0.000 0.434 122 R N 3.087 123.543 120.500 -0.073 0.000 2.651 122 R HA 0.558 4.897 4.340 -0.002 0.000 0.278 122 R C -1.333 174.813 176.300 -0.257 0.000 1.010 122 R CA -0.801 55.059 56.100 -0.399 0.000 0.896 122 R CB 2.167 31.759 30.300 -1.182 0.000 1.211 122 R HN 0.750 nan 8.270 nan 0.000 0.456 123 K N 3.818 124.086 120.400 -0.219 0.000 2.292 123 K HA 0.450 4.768 4.320 -0.002 0.000 0.257 123 K C -0.872 175.632 176.600 -0.160 0.000 0.940 123 K CA -0.677 55.523 56.287 -0.145 0.000 0.811 123 K CB 1.672 34.118 32.500 -0.090 0.000 1.120 123 K HN 0.438 nan 8.250 nan 0.000 0.428 124 V N 0.041 119.874 119.914 -0.135 0.000 3.155 124 V HA 0.735 4.854 4.120 -0.002 0.000 0.313 124 V C -0.266 175.779 176.094 -0.081 0.000 1.162 124 V CA -1.150 61.076 62.300 -0.123 0.000 1.048 124 V CB 1.310 33.046 31.823 -0.145 0.000 1.092 124 V HN 0.875 nan 8.190 nan 0.000 0.447 125 A N 1.049 123.828 122.820 -0.069 0.000 2.550 125 A HA 0.453 4.772 4.320 -0.002 0.000 0.263 125 A C 1.622 179.184 177.584 -0.037 0.000 1.065 125 A CA 0.910 52.919 52.037 -0.046 0.000 0.786 125 A CB -1.406 17.570 19.000 -0.040 0.000 0.985 125 A HN 2.881 nan 8.150 nan 0.000 0.518 126 G N 1.925 110.709 108.800 -0.027 0.000 2.155 126 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.257 126 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.257 126 G C -0.148 174.746 174.900 -0.009 0.000 0.983 126 G CA 0.774 45.866 45.100 -0.014 0.000 0.676 126 G HN 1.648 nan 8.290 nan 0.000 0.528 127 E N -1.894 118.292 120.200 -0.023 0.000 2.416 127 E HA 0.646 4.995 4.350 -0.002 0.000 0.280 127 E C -1.019 175.561 176.600 -0.033 0.000 1.055 127 E CA -1.267 55.124 56.400 -0.015 0.000 0.825 127 E CB 1.199 30.896 29.700 -0.005 0.000 1.312 127 E HN 0.174 nan 8.360 nan 0.000 0.452 128 K N 1.572 121.964 120.400 -0.013 0.000 2.270 128 K HA 0.601 4.920 4.320 -0.002 0.000 0.255 128 K C -1.359 175.241 176.600 0.001 0.000 0.936 128 K CA -0.680 55.596 56.287 -0.018 0.000 0.809 128 K CB 1.232 33.735 32.500 0.004 0.000 1.131 128 K HN 0.538 nan 8.250 nan 0.000 0.427 129 I N 2.942 123.504 120.570 -0.014 0.000 2.436 129 I HA 0.285 4.454 4.170 -0.002 0.000 0.289 129 I C -0.395 175.831 176.117 0.181 0.000 1.010 129 I CA -0.748 60.585 61.300 0.054 0.000 1.098 129 I CB 2.163 40.157 38.000 -0.010 0.000 1.266 129 I HN 0.688 nan 8.210 nan 0.000 0.434 130 T N 2.624 117.307 114.554 0.215 0.000 2.900 130 T HA 0.793 5.142 4.350 -0.002 0.000 0.295 130 T C -0.875 173.967 174.700 0.236 0.000 1.044 130 T CA -0.755 61.500 62.100 0.258 0.000 0.995 130 T CB 2.050 71.019 68.868 0.167 0.000 1.072 130 T HN 0.209 nan 8.240 nan 0.000 0.473 131 V N 2.588 122.642 119.914 0.233 0.000 2.525 131 V HA 0.616 4.735 4.120 -0.002 0.000 0.299 131 V C -0.149 176.096 176.094 0.251 0.000 1.034 131 V CA -0.635 61.791 62.300 0.210 0.000 0.863 131 V CB 1.877 33.758 31.823 0.097 0.000 0.999 131 V HN 1.181 nan 8.190 nan 0.000 0.423 132 T N 5.878 120.594 114.554 0.270 0.000 2.856 132 T HA 0.869 5.218 4.350 -0.002 0.000 0.283 132 T C -0.753 174.151 174.700 0.340 0.000 1.008 132 T CA -0.341 61.881 62.100 0.203 0.000 0.997 132 T CB 1.398 70.342 68.868 0.127 0.000 0.992 132 T HN 0.644 nan 8.240 nan 0.000 0.454 133 F N -0.007 120.007 119.950 0.106 0.000 2.693 133 F HA 0.713 5.239 4.527 -0.002 0.000 0.309 133 F C -1.424 174.417 175.800 0.069 0.000 1.129 133 F CA -1.147 56.920 58.000 0.112 0.000 0.948 133 F CB 1.536 40.619 39.000 0.138 0.000 1.315 133 F HN 0.378 nan 8.300 nan 0.000 0.447 134 N N 2.443 121.272 118.700 0.214 0.000 2.354 134 N HA 0.362 5.101 4.740 -0.002 0.000 0.287 134 N C 0.584 176.204 175.510 0.184 0.000 1.016 134 N CA -0.712 52.388 53.050 0.083 0.000 0.871 134 N CB 2.041 40.559 38.487 0.052 0.000 1.299 134 N HN 0.966 nan 8.380 nan 0.000 0.482 135 I N -0.412 120.244 120.570 0.143 0.000 2.756 135 I HA 0.060 4.228 4.170 -0.002 0.000 0.262 135 I C 0.010 176.170 176.117 0.070 0.000 1.225 135 I CA 0.221 61.609 61.300 0.147 0.000 1.472 135 I CB -0.242 37.832 38.000 0.123 0.000 1.094 135 I HN 0.165 nan 8.210 nan 0.000 0.454 136 N N 3.581 122.306 118.700 0.043 0.000 2.492 136 N HA -0.018 4.721 4.740 -0.002 0.000 0.262 136 N C 0.093 175.612 175.510 0.014 0.000 1.202 136 N CA 0.448 53.503 53.050 0.007 0.000 0.926 136 N CB 0.054 38.536 38.487 -0.008 0.000 1.078 136 N HN 0.334 nan 8.380 nan 0.000 0.454 137 N N -0.504 118.191 118.700 -0.008 0.000 2.725 137 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 137 N C 0.338 175.856 175.510 0.012 0.000 1.103 137 N CA 1.053 54.099 53.050 -0.006 0.000 0.707 137 N CB -1.348 37.136 38.487 -0.005 0.000 1.043 137 N HN 0.666 nan 8.380 nan 0.000 0.553 138 S N -1.495 114.215 115.700 0.016 0.000 2.548 138 S HA 0.269 4.737 4.470 -0.002 0.000 0.215 138 S C 0.919 175.511 174.600 -0.014 0.000 0.976 138 S CA -0.208 58.008 58.200 0.027 0.000 0.908 138 S CB 0.708 63.938 63.200 0.050 0.000 0.781 138 S HN 0.371 nan 8.310 nan 0.000 0.519 162 L N 1.989 123.104 121.223 -0.181 0.000 2.513 162 L HA 0.132 4.471 4.340 -0.002 0.000 0.272 162 L C 0.153 176.933 176.870 -0.151 0.000 1.187 162 L CA 0.621 55.364 54.840 -0.162 0.000 0.895 162 L CB -0.048 41.895 42.059 -0.193 0.000 1.147 162 L HN 0.470 nan 8.230 nan 0.000 0.483 163 T N 2.167 116.643 114.554 -0.129 0.000 2.767 163 T HA 0.159 4.507 4.350 -0.002 0.000 0.288 163 T C 0.118 174.734 174.700 -0.141 0.000 0.963 163 T CA -0.333 61.687 62.100 -0.134 0.000 1.019 163 T CB 1.379 70.168 68.868 -0.132 0.000 0.923 163 T HN 0.562 nan 8.240 nan 0.000 0.468 164 S N 2.826 118.437 115.700 -0.149 0.000 2.438 164 S HA 0.469 4.938 4.470 -0.002 0.000 0.293 164 S C 0.242 174.695 174.600 -0.244 0.000 1.141 164 S CA -0.738 57.375 58.200 -0.144 0.000 1.080 164 S CB -0.005 63.140 63.200 -0.092 0.000 0.978 164 S HN 0.815 nan 8.310 nan 0.000 0.479 165 T N 3.696 118.105 114.554 -0.242 0.000 3.317 165 T HA 0.466 4.815 4.350 -0.002 0.000 0.361 165 T C -2.682 171.989 174.700 -0.047 0.000 1.499 165 T CA -1.478 60.355 62.100 -0.444 0.000 1.529 165 T CB 0.932 69.477 68.868 -0.538 0.000 0.997 165 T HN 0.451 nan 8.240 nan 0.000 0.624 166 P HA 0.267 nan 4.420 nan 0.000 0.277 166 P C -0.432 177.107 177.300 0.397 0.000 1.240 166 P CA -0.506 62.724 63.100 0.217 0.000 0.798 166 P CB 1.032 32.850 31.700 0.196 0.000 0.979 167 N N 0.989 119.856 118.700 0.278 0.000 2.518 167 N HA 0.269 5.008 4.740 -0.002 0.000 0.266 167 N C -0.402 175.258 175.510 0.249 0.000 1.196 167 N CA -0.150 53.009 53.050 0.181 0.000 0.947 167 N CB 0.093 38.624 38.487 0.074 0.000 1.098 167 N HN 0.420 nan 8.380 nan 0.000 0.450 168 F N -1.280 118.724 119.950 0.091 0.000 2.576 168 F HA 0.660 5.186 4.527 -0.002 0.000 0.313 168 F C -1.018 174.828 175.800 0.077 0.000 1.078 168 F CA -1.208 56.858 58.000 0.111 0.000 0.921 168 F CB 0.660 39.699 39.000 0.066 0.000 1.232 168 F HN -0.011 nan 8.300 nan 0.000 0.459 169 V N 3.525 123.610 119.914 0.285 0.000 2.384 169 V HA 0.520 4.638 4.120 -0.002 0.000 0.287 169 V C -0.379 175.854 176.094 0.232 0.000 1.020 169 V CA -0.825 61.588 62.300 0.189 0.000 0.850 169 V CB 1.374 33.312 31.823 0.190 0.000 0.987 169 V HN 0.762 nan 8.190 nan 0.000 0.436 170 V N 4.671 124.693 119.914 0.180 0.000 2.427 170 V HA 0.470 4.589 4.120 -0.002 0.000 0.286 170 V C 0.006 176.176 176.094 0.126 0.000 1.034 170 V CA -0.570 61.827 62.300 0.162 0.000 0.893 170 V CB 1.628 33.532 31.823 0.134 0.000 0.982 170 V HN 0.882 nan 8.190 nan 0.000 0.452 171 E N 2.875 123.150 120.200 0.125 0.000 2.199 171 E HA 0.571 4.920 4.350 -0.002 0.000 0.265 171 E C -1.565 175.098 176.600 0.105 0.000 0.882 171 E CA -0.573 55.886 56.400 0.099 0.000 0.759 171 E CB 2.613 32.367 29.700 0.089 0.000 1.148 171 E HN 0.446 nan 8.360 nan 0.000 0.412 172 V N 5.183 125.164 119.914 0.111 0.000 2.378 172 V HA 0.414 4.533 4.120 -0.002 0.000 0.288 172 V C -0.209 175.959 176.094 0.123 0.000 1.016 172 V CA -0.546 61.830 62.300 0.127 0.000 0.840 172 V CB 1.075 33.032 31.823 0.223 0.000 0.994 172 V HN 0.580 nan 8.190 nan 0.000 0.431 173 I N 5.442 126.066 120.570 0.089 0.000 2.389 173 I HA 0.442 4.610 4.170 -0.002 0.000 0.288 173 I C 0.016 176.174 176.117 0.069 0.000 0.999 173 I CA -0.753 60.595 61.300 0.080 0.000 1.129 173 I CB 1.568 39.602 38.000 0.056 0.000 1.288 173 I HN 0.377 nan 8.210 nan 0.000 0.444 174 K N 5.103 125.552 120.400 0.082 0.000 2.205 174 K HA 0.249 4.568 4.320 -0.002 0.000 0.279 174 K C 0.531 177.154 176.600 0.039 0.000 1.027 174 K CA -0.371 55.955 56.287 0.065 0.000 0.932 174 K CB 1.046 33.594 32.500 0.081 0.000 1.032 174 K HN 0.465 nan 8.250 nan 0.000 0.466 175 N N 1.665 120.380 118.700 0.024 0.000 2.550 175 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 175 N C -0.024 175.493 175.510 0.012 0.000 1.110 175 N CA 0.799 53.858 53.050 0.014 0.000 0.912 175 N CB 0.265 38.755 38.487 0.006 0.000 0.968 175 N HN 0.486 nan 8.380 nan 0.000 0.448 176 D N -0.058 120.352 120.400 0.016 0.000 2.340 176 D HA 0.005 4.643 4.640 -0.002 0.000 0.220 176 D C -0.396 175.906 176.300 0.004 0.000 1.039 176 D CA 0.513 54.518 54.000 0.009 0.000 0.866 176 D CB 0.231 41.038 40.800 0.012 0.000 0.913 176 D HN 0.158 nan 8.370 nan 0.000 0.523 177 D N -1.560 118.845 120.400 0.009 0.000 3.491 177 D HA 0.080 4.719 4.640 -0.002 0.000 0.240 177 D C 1.115 177.422 176.300 0.012 0.000 1.487 177 D CA -0.174 53.826 54.000 0.000 0.000 0.936 177 D CB -0.465 40.327 40.800 -0.012 0.000 1.451 177 D HN -0.026 nan 8.370 nan 0.000 0.678 178 G N 0.947 109.754 108.800 0.011 0.000 2.708 178 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.210 178 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.210 178 G C 1.213 176.121 174.900 0.014 0.000 1.141 178 G CA 0.335 45.445 45.100 0.017 0.000 0.788 178 G HN 0.333 nan 8.290 nan 0.000 0.531 179 K N -0.444 119.959 120.400 0.005 0.000 2.186 179 K HA 0.093 4.411 4.320 -0.002 0.000 0.202 179 K C 0.562 177.165 176.600 0.005 0.000 1.052 179 K CA 0.553 56.840 56.287 -0.001 0.000 0.965 179 K CB 0.188 32.681 32.500 -0.013 0.000 0.746 179 K HN 0.026 nan 8.250 nan 0.000 0.457 180 K N 0.516 120.926 120.400 0.017 0.000 2.208 180 K HA 0.548 4.867 4.320 -0.002 0.000 0.247 180 K C -0.897 175.772 176.600 0.114 0.000 0.953 180 K CA -0.588 55.730 56.287 0.052 0.000 0.837 180 K CB 2.094 34.603 32.500 0.015 0.000 1.131 180 K HN -0.019 nan 8.250 nan 0.000 0.431 181 A N 1.921 124.831 122.820 0.150 0.000 2.422 181 A HA 0.515 4.834 4.320 -0.002 0.000 0.302 181 A C -1.397 176.262 177.584 0.125 0.000 1.041 181 A CA -0.747 51.370 52.037 0.134 0.000 0.708 181 A CB 1.111 20.145 19.000 0.057 0.000 1.257 181 A HN 0.538 nan 8.150 nan 0.000 0.414 182 L N 3.103 124.363 121.223 0.060 0.000 2.281 182 L HA 0.589 4.928 4.340 -0.002 0.000 0.285 182 L C -0.727 176.074 176.870 -0.114 0.000 1.074 182 L CA 0.195 54.897 54.840 -0.230 0.000 0.817 182 L CB 0.968 42.893 42.059 -0.223 0.000 1.168 182 L HN 0.412 nan 8.230 nan 0.000 0.434 183 V N 6.680 126.499 119.914 -0.159 0.000 2.459 183 V HA 0.480 4.598 4.120 -0.002 0.000 0.295 183 V C -0.455 175.640 176.094 0.000 0.000 1.029 183 V CA -0.546 61.733 62.300 -0.035 0.000 0.874 183 V CB 1.592 33.393 31.823 -0.037 0.000 0.985 183 V HN 0.548 nan 8.190 nan 0.000 0.438 184 L N 3.906 125.156 121.223 0.046 0.000 2.372 184 L HA 0.500 4.839 4.340 -0.002 0.000 0.274 184 L C -0.452 176.432 176.870 0.023 0.000 0.988 184 L CA -0.245 54.614 54.840 0.032 0.000 0.833 184 L CB 1.590 43.665 42.059 0.028 0.000 1.236 184 L HN 0.591 nan 8.230 nan 0.000 0.410 185 D N 2.047 122.453 120.400 0.011 0.000 2.295 185 D HA 0.469 5.108 4.640 -0.002 0.000 0.248 185 D C -0.826 175.381 176.300 -0.154 0.000 1.154 185 D CA 0.037 54.002 54.000 -0.059 0.000 0.857 185 D CB 0.756 41.520 40.800 -0.059 0.000 1.117 185 D HN 0.505 nan 8.370 nan 0.000 0.468 186 C N 4.250 123.321 119.300 -0.381 0.000 2.719 186 C HA 0.785 5.244 4.460 -0.002 0.000 0.327 186 C C -0.433 174.243 174.990 -0.524 0.000 1.238 186 C CA -0.696 57.994 59.018 -0.548 0.000 1.727 186 C CB 1.511 28.529 27.740 -1.204 0.000 2.256 186 C HN 0.887 nan 8.230 nan 0.000 0.489 187 H N -1.330 117.455 119.070 -0.475 0.000 2.967 187 H HA 0.380 4.935 4.556 -0.002 0.000 0.318 187 H C -2.390 172.845 175.328 -0.154 0.000 1.375 187 H CA -0.785 55.111 56.048 -0.253 0.000 1.132 187 H CB 0.200 29.915 29.762 -0.078 0.000 1.848 187 H HN 0.587 nan 8.280 nan 0.000 0.524 188 Y N 1.223 121.428 120.300 -0.158 0.000 2.385 188 Y HA 0.383 4.932 4.550 -0.002 0.000 0.341 188 Y C -1.829 173.896 175.900 -0.291 0.000 0.965 188 Y CA -1.687 56.316 58.100 -0.163 0.000 1.180 188 Y CB 0.544 39.009 38.460 0.008 0.000 1.139 188 Y HN 0.404 nan 8.280 nan 0.000 0.502 203 I N -0.868 119.708 120.570 0.010 0.000 3.718 203 I HA 0.362 4.530 4.170 -0.002 0.000 0.297 203 I C -0.100 176.124 176.117 0.178 0.000 1.220 203 I CA -0.029 61.357 61.300 0.144 0.000 1.381 203 I CB 0.498 38.649 38.000 0.251 0.000 1.238 203 I HN 0.190 nan 8.210 nan 0.000 0.448 204 F N 0.369 120.301 119.950 -0.030 0.000 2.650 204 F HA 0.785 5.311 4.527 -0.002 0.000 0.320 204 F C -0.479 175.249 175.800 -0.119 0.000 1.091 204 F CA -1.023 56.853 58.000 -0.206 0.000 0.962 204 F CB 1.152 39.977 39.000 -0.292 0.000 1.363 204 F HN -0.155 nan 8.300 nan 0.000 0.482 205 S N 0.605 116.307 115.700 0.004 0.000 2.661 205 S HA 0.775 5.244 4.470 -0.002 0.000 0.285 205 S C -1.280 173.447 174.600 0.212 0.000 1.138 205 S CA -0.913 57.314 58.200 0.046 0.000 0.855 205 S CB 1.675 64.891 63.200 0.027 0.000 1.136 205 S HN 0.765 nan 8.310 nan 0.000 0.484 206 I N 1.808 122.516 120.570 0.230 0.000 2.336 206 I HA 0.440 4.608 4.170 -0.002 0.000 0.292 206 I C 1.247 177.459 176.117 0.159 0.000 0.991 206 I CA -0.746 60.643 61.300 0.149 0.000 1.227 206 I CB 1.509 39.529 38.000 0.032 0.000 1.366 206 I HN 0.722 nan 8.210 nan 0.000 0.466 207 R N 3.896 124.432 120.500 0.060 0.000 2.123 207 R HA 0.119 4.457 4.340 -0.002 0.000 0.209 207 R C -0.106 176.176 176.300 -0.031 0.000 1.078 207 R CA 0.530 56.619 56.100 -0.018 0.000 1.028 207 R CB 0.327 30.541 30.300 -0.143 0.000 0.939 207 R HN 0.724 nan 8.270 nan 0.000 0.463 208 E N -0.142 120.042 120.200 -0.025 0.000 2.392 208 E HA 0.491 4.840 4.350 -0.002 0.000 0.279 208 E C -1.382 175.228 176.600 0.016 0.000 0.964 208 E CA -0.939 55.453 56.400 -0.014 0.000 0.777 208 E CB 2.322 32.002 29.700 -0.033 0.000 1.249 208 E HN -0.217 nan 8.360 nan 0.000 0.449 209 V N 0.967 120.887 119.914 0.010 0.000 2.925 209 V HA 0.815 4.933 4.120 -0.002 0.000 0.311 209 V C -0.727 175.350 176.094 -0.029 0.000 1.104 209 V CA -0.140 62.147 62.300 -0.023 0.000 0.954 209 V CB 1.716 33.498 31.823 -0.068 0.000 1.022 209 V HN 1.020 nan 8.190 nan 0.000 0.427 210 S N 2.167 117.798 115.700 -0.115 0.000 2.633 210 S HA 0.686 5.155 4.470 -0.002 0.000 0.271 210 S C -1.466 172.963 174.600 -0.285 0.000 1.112 210 S CA -0.796 57.334 58.200 -0.117 0.000 0.828 210 S CB 0.856 64.072 63.200 0.027 0.000 1.086 210 S HN 0.340 nan 8.310 nan 0.000 0.461 211 F N 1.617 121.545 119.950 -0.037 0.000 2.385 211 F HA 0.668 5.194 4.527 -0.002 0.000 0.336 211 F C 0.989 176.690 175.800 -0.166 0.000 1.100 211 F CA -0.079 57.875 58.000 -0.077 0.000 1.116 211 F CB 1.343 40.316 39.000 -0.046 0.000 1.166 211 F HN 0.462 nan 8.300 nan 0.000 0.511 212 Q N 0.814 120.595 119.800 -0.031 0.000 2.528 212 Q HA 0.416 4.755 4.340 -0.002 0.000 0.289 212 Q C -1.011 174.941 176.000 -0.079 0.000 1.091 212 Q CA -0.977 54.713 55.803 -0.189 0.000 0.797 212 Q CB 2.267 30.758 28.738 -0.411 0.000 1.466 212 Q HN 0.518 nan 8.270 nan 0.000 0.436 213 S N 0.901 116.541 115.700 -0.099 0.000 2.528 213 S HA 0.239 4.708 4.470 -0.002 0.000 0.277 213 S C -0.234 174.343 174.600 -0.038 0.000 1.297 213 S CA -0.191 57.980 58.200 -0.049 0.000 1.052 213 S CB 0.461 63.633 63.200 -0.047 0.000 0.917 213 S HN 0.378 nan 8.310 nan 0.000 0.492 214 T N 2.791 117.339 114.554 -0.010 0.000 2.928 214 T HA 0.373 4.722 4.350 -0.002 0.000 0.305 214 T C 1.540 176.240 174.700 0.001 0.000 1.035 214 T CA 0.732 62.833 62.100 0.002 0.000 1.145 214 T CB 0.391 69.269 68.868 0.015 0.000 0.963 214 T HN 1.024 nan 8.240 nan 0.000 0.545 215 G N 2.553 111.358 108.800 0.008 0.000 2.196 215 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.268 215 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.268 215 G C 0.148 175.053 174.900 0.008 0.000 0.975 215 G CA 0.604 45.711 45.100 0.011 0.000 0.648 215 G HN 1.023 nan 8.290 nan 0.000 0.538 216 E N 0.384 120.581 120.200 -0.004 0.000 2.467 216 E HA 0.361 4.710 4.350 -0.002 0.000 0.264 216 E C 1.446 178.055 176.600 0.015 0.000 1.020 216 E CA 0.459 56.856 56.400 -0.005 0.000 0.945 216 E CB 0.557 30.237 29.700 -0.033 0.000 0.942 216 E HN 0.635 nan 8.360 nan 0.000 0.449 217 S N 1.711 117.424 115.700 0.022 0.000 2.496 217 S HA -0.066 4.403 4.470 -0.002 0.000 0.224 217 S C 0.319 174.951 174.600 0.054 0.000 0.996 217 S CA 0.268 58.489 58.200 0.034 0.000 0.927 217 S CB -0.265 62.952 63.200 0.028 0.000 0.774 217 S HN 0.708 nan 8.310 nan 0.000 0.524 218 E N -0.253 119.984 120.200 0.061 0.000 2.413 218 E HA 0.167 4.516 4.350 -0.002 0.000 0.277 218 E C -1.472 175.210 176.600 0.136 0.000 0.958 218 E CA -1.020 55.444 56.400 0.106 0.000 0.779 218 E CB 0.275 30.030 29.700 0.092 0.000 1.278 218 E HN 0.279 nan 8.360 nan 0.000 0.456 219 W N 2.398 123.705 121.300 0.011 0.000 2.216 219 W HA 0.266 4.925 4.660 -0.002 0.000 0.326 219 W C -0.433 176.093 176.519 0.011 0.000 1.319 219 W CA -0.032 57.320 57.345 0.011 0.000 1.213 219 W CB 0.873 30.335 29.460 0.003 0.000 1.171 219 W HN 0.574 nan 8.180 nan 0.000 0.557 220 K N 4.661 124.933 120.400 -0.213 0.000 2.266 220 K HA 0.044 4.363 4.320 -0.002 0.000 0.274 220 K C 0.718 177.357 176.600 0.065 0.000 1.090 220 K CA -0.186 56.066 56.287 -0.058 0.000 0.925 220 K CB 0.358 32.777 32.500 -0.135 0.000 1.225 220 K HN 0.408 nan 8.250 nan 0.000 0.458 221 D N 1.612 122.161 120.400 0.248 0.000 2.378 221 D HA -0.134 4.504 4.640 -0.002 0.000 0.227 221 D C 1.003 177.387 176.300 0.139 0.000 1.012 221 D CA 0.644 54.802 54.000 0.262 0.000 0.905 221 D CB 0.296 41.215 40.800 0.198 0.000 0.895 221 D HN 0.512 nan 8.370 nan 0.000 0.532 222 T N -3.899 110.709 114.554 0.089 0.000 3.107 222 T HA 0.082 4.431 4.350 -0.002 0.000 0.249 222 T C 0.435 175.179 174.700 0.074 0.000 1.096 222 T CA -0.566 61.575 62.100 0.069 0.000 1.012 222 T CB -0.619 68.278 68.868 0.048 0.000 0.977 222 T HN 0.060 nan 8.240 nan 0.000 0.527 223 N N 1.071 119.813 118.700 0.069 0.000 2.479 223 N HA 0.266 5.005 4.740 -0.002 0.000 0.285 223 N C -1.214 174.376 175.510 0.134 0.000 1.075 223 N CA -0.788 52.314 53.050 0.087 0.000 0.967 223 N CB 0.723 39.222 38.487 0.021 0.000 1.137 223 N HN 0.240 nan 8.380 nan 0.000 0.472 224 Y N 2.035 122.380 120.300 0.075 0.000 2.721 224 Y HA -0.073 4.476 4.550 -0.002 0.000 0.329 224 Y C -0.179 175.776 175.900 0.092 0.000 1.211 224 Y CA 0.517 58.664 58.100 0.079 0.000 1.512 224 Y CB 0.253 38.758 38.460 0.075 0.000 1.249 224 Y HN 0.334 nan 8.280 nan 0.000 0.549 225 T N 8.562 122.848 114.554 -0.446 0.000 2.786 225 T HA 0.315 4.664 4.350 -0.002 0.000 0.283 225 T C -1.179 173.255 174.700 -0.443 0.000 0.992 225 T CA -0.635 61.324 62.100 -0.234 0.000 0.954 225 T CB 0.815 69.667 68.868 -0.026 0.000 0.934 225 T HN 0.532 nan 8.240 nan 0.000 0.440 226 L N 4.552 125.665 121.223 -0.183 0.000 2.265 226 L HA 0.452 4.790 4.340 -0.002 0.000 0.288 226 L C 0.133 176.970 176.870 -0.055 0.000 1.058 226 L CA -0.304 54.489 54.840 -0.078 0.000 0.809 226 L CB 0.563 42.680 42.059 0.098 0.000 1.179 226 L HN 0.482 nan 8.230 nan 0.000 0.429 227 N N 2.290 120.951 118.700 -0.065 0.000 2.419 227 N HA 0.068 4.806 4.740 -0.002 0.000 0.264 227 N C 0.938 176.430 175.510 -0.031 0.000 1.031 227 N CA 0.491 53.508 53.050 -0.055 0.000 0.951 227 N CB 1.569 40.013 38.487 -0.071 0.000 1.101 227 N HN 0.819 nan 8.380 nan 0.000 0.488 228 T N 0.399 114.939 114.554 -0.024 0.000 2.962 228 T HA -0.164 4.184 4.350 -0.002 0.000 0.270 228 T C 1.274 175.906 174.700 -0.114 0.000 1.088 228 T CA 1.189 63.269 62.100 -0.033 0.000 1.127 228 T CB -0.062 68.825 68.868 0.032 0.000 0.883 228 T HN 0.527 nan 8.240 nan 0.000 0.493 229 D N 2.991 123.335 120.400 -0.094 0.000 2.104 229 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 229 D C 1.105 177.359 176.300 -0.077 0.000 0.994 229 D CA 1.500 55.442 54.000 -0.097 0.000 0.830 229 D CB -0.249 40.508 40.800 -0.071 0.000 0.959 229 D HN 0.599 nan 8.370 nan 0.000 0.452 230 S N -0.072 115.599 115.700 -0.049 0.000 2.891 230 S HA 0.496 4.964 4.470 -0.002 0.000 0.186 230 S C -0.540 174.057 174.600 -0.006 0.000 1.401 230 S CA -0.937 57.250 58.200 -0.021 0.000 1.035 230 S CB 0.528 63.724 63.200 -0.008 0.000 1.293 230 S HN 0.265 nan 8.310 nan 0.000 0.493 231 L N 1.711 122.921 121.223 -0.023 0.000 2.505 231 L HA 0.549 4.887 4.340 -0.002 0.000 0.259 231 L C -1.309 175.562 176.870 0.002 0.000 0.952 231 L CA -0.411 54.431 54.840 0.003 0.000 0.840 231 L CB 1.923 43.986 42.059 0.007 0.000 1.358 231 L HN 0.521 nan 8.230 nan 0.000 0.409 232 D N 1.503 121.937 120.400 0.057 0.000 2.378 232 D HA -0.091 4.548 4.640 -0.002 0.000 0.238 232 D C 0.623 177.002 176.300 0.132 0.000 1.180 232 D CA -0.085 53.979 54.000 0.107 0.000 0.895 232 D CB 0.516 41.388 40.800 0.119 0.000 1.192 232 D HN 0.688 nan 8.370 nan 0.000 0.438 233 W N 0.630 121.955 121.300 0.042 0.000 2.770 233 W HA 0.153 4.812 4.660 -0.002 0.000 0.256 233 W C 1.765 178.352 176.519 0.113 0.000 1.291 233 W CA 0.806 58.186 57.345 0.058 0.000 1.396 233 W CB -0.270 29.192 29.460 0.002 0.000 1.114 233 W HN 0.623 nan 8.180 nan 0.000 0.637 234 A N 0.509 123.520 122.820 0.319 0.000 1.873 234 A HA -0.209 4.110 4.320 -0.002 0.000 0.215 234 A C 1.897 179.649 177.584 0.280 0.000 1.186 234 A CA 1.642 53.831 52.037 0.254 0.000 0.616 234 A CB -1.077 18.053 19.000 0.216 0.000 0.823 234 A HN 0.195 nan 8.150 nan 0.000 0.442 235 L N -1.716 119.652 121.223 0.242 0.000 2.056 235 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 235 L C 2.252 179.222 176.870 0.166 0.000 1.078 235 L CA 2.188 57.154 54.840 0.210 0.000 0.749 235 L CB -0.981 41.154 42.059 0.127 0.000 0.901 235 L HN 0.503 nan 8.230 nan 0.000 0.433 236 Y N 0.679 120.976 120.300 -0.006 0.000 2.114 236 Y HA -0.313 4.236 4.550 -0.002 0.000 0.282 236 Y C 2.336 178.213 175.900 -0.037 0.000 1.165 236 Y CA 2.313 60.348 58.100 -0.108 0.000 1.148 236 Y CB -0.352 37.883 38.460 -0.375 0.000 0.972 236 Y HN 0.347 nan 8.280 nan 0.000 0.504 237 D N -1.179 119.296 120.400 0.125 0.000 2.097 237 D HA -0.211 4.428 4.640 -0.002 0.000 0.195 237 D C 2.087 178.357 176.300 -0.050 0.000 0.989 237 D CA 1.668 55.694 54.000 0.044 0.000 0.827 237 D CB -0.516 40.333 40.800 0.082 0.000 0.966 237 D HN 0.537 nan 8.370 nan 0.000 0.456 238 H N 0.568 119.669 119.070 0.051 0.000 2.387 238 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 238 H C 2.521 177.869 175.328 0.035 0.000 1.099 238 H CA 0.588 56.666 56.048 0.049 0.000 1.315 238 H CB -0.219 29.567 29.762 0.040 0.000 1.380 238 H HN 0.178 nan 8.280 nan 0.000 0.513 239 L N -0.151 121.111 121.223 0.066 0.000 2.056 239 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 239 L C 2.674 179.551 176.870 0.011 0.000 1.078 239 L CA 0.722 55.561 54.840 -0.001 0.000 0.749 239 L CB -0.253 41.728 42.059 -0.130 0.000 0.901 239 L HN 0.195 nan 8.230 nan 0.000 0.433 240 M N -0.696 118.818 119.600 -0.143 0.000 2.159 240 M HA -0.194 4.285 4.480 -0.002 0.000 0.263 240 M C 1.819 178.143 176.300 0.041 0.000 1.063 240 M CA 1.576 56.814 55.300 -0.104 0.000 1.110 240 M CB -1.071 31.388 32.600 -0.235 0.000 1.374 240 M HN 0.206 nan 8.290 nan 0.000 0.411 241 D N -0.322 120.117 120.400 0.064 0.000 2.144 241 D HA -0.130 4.508 4.640 -0.002 0.000 0.200 241 D C 1.782 178.167 176.300 0.143 0.000 0.978 241 D CA 0.877 54.936 54.000 0.098 0.000 0.833 241 D CB -0.427 40.438 40.800 0.107 0.000 0.961 241 D HN 0.257 nan 8.370 nan 0.000 0.470 242 F N 0.948 120.922 119.950 0.039 0.000 2.134 242 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 242 F C 1.932 177.753 175.800 0.035 0.000 1.097 242 F CA 0.878 58.900 58.000 0.038 0.000 1.264 242 F CB -0.087 38.929 39.000 0.028 0.000 1.001 242 F HN -0.127 nan 8.300 nan 0.000 0.479 243 L N 0.181 121.489 121.223 0.142 0.000 2.027 243 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 243 L C 2.732 179.615 176.870 0.022 0.000 1.074 243 L CA 1.870 56.754 54.840 0.073 0.000 0.745 243 L CB -1.717 40.452 42.059 0.184 0.000 0.898 243 L HN 0.178 nan 8.230 nan 0.000 0.433 244 A N -0.718 122.141 122.820 0.066 0.000 1.908 244 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 244 A C 1.988 179.573 177.584 0.002 0.000 1.181 244 A CA 1.925 53.999 52.037 0.061 0.000 0.627 244 A CB -0.683 18.362 19.000 0.075 0.000 0.818 244 A HN 0.413 nan 8.150 nan 0.000 0.445 245 D N -0.623 119.748 120.400 -0.049 0.000 2.263 245 D HA -0.079 4.560 4.640 -0.002 0.000 0.208 245 D C 1.572 177.790 176.300 -0.137 0.000 0.971 245 D CA 0.884 54.830 54.000 -0.090 0.000 0.867 245 D CB -0.178 40.549 40.800 -0.123 0.000 0.929 245 D HN 0.481 nan 8.370 nan 0.000 0.492 246 R N -0.929 119.468 120.500 -0.172 0.000 2.507 246 R HA 0.306 4.645 4.340 -0.002 0.000 0.298 246 R C 1.100 177.344 176.300 -0.092 0.000 0.999 246 R CA 0.370 56.364 56.100 -0.177 0.000 1.082 246 R CB 0.914 31.057 30.300 -0.262 0.000 1.246 246 R HN 0.102 nan 8.270 nan 0.000 0.553 247 G N 0.292 109.080 108.800 -0.019 0.000 2.213 247 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.226 247 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.226 247 G C 0.215 175.151 174.900 0.060 0.000 0.992 247 G CA -0.184 44.980 45.100 0.107 0.000 0.632 247 G HN 0.137 nan 8.290 nan 0.000 0.511 248 V N 3.347 123.202 119.914 -0.099 0.000 2.162 248 V HA 0.472 4.591 4.120 -0.002 0.000 0.255 248 V C 0.308 176.442 176.094 0.066 0.000 1.304 248 V CA 0.189 62.301 62.300 -0.312 0.000 1.198 248 V CB 0.047 31.680 31.823 -0.316 0.000 1.333 248 V HN 0.582 nan 8.190 nan 0.000 0.493 249 D N 1.002 121.514 120.400 0.187 0.000 2.616 249 D HA 0.217 4.856 4.640 -0.002 0.000 0.260 249 D C 0.815 177.352 176.300 0.395 0.000 1.158 249 D CA -0.959 53.218 54.000 0.295 0.000 1.085 249 D CB 0.564 41.481 40.800 0.194 0.000 1.222 249 D HN 0.057 nan 8.370 nan 0.000 0.626 250 N N -1.316 117.577 118.700 0.322 0.000 2.166 250 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 250 N C 1.257 176.896 175.510 0.216 0.000 1.019 250 N CA 1.461 54.686 53.050 0.291 0.000 0.856 250 N CB -0.118 38.475 38.487 0.176 0.000 0.993 250 N HN 0.394 nan 8.380 nan 0.000 0.426 251 T N 0.485 115.145 114.554 0.177 0.000 2.867 251 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 251 T C 1.446 176.204 174.700 0.098 0.000 1.057 251 T CA 0.708 62.881 62.100 0.121 0.000 1.136 251 T CB -0.333 68.605 68.868 0.117 0.000 0.874 251 T HN 0.226 nan 8.240 nan 0.000 0.466 252 F N 2.346 122.294 119.950 -0.003 0.000 2.051 252 F HA -0.009 4.517 4.527 -0.002 0.000 0.296 252 F C 2.502 178.169 175.800 -0.222 0.000 1.122 252 F CA 1.189 59.108 58.000 -0.135 0.000 1.201 252 F CB -0.750 38.145 39.000 -0.175 0.000 0.978 252 F HN 0.137 nan 8.300 nan 0.000 0.472 253 A N 0.025 122.838 122.820 -0.012 0.000 1.917 253 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 253 A C 1.969 179.541 177.584 -0.021 0.000 1.182 253 A CA 2.189 54.182 52.037 -0.073 0.000 0.633 253 A CB -1.120 18.026 19.000 0.243 0.000 0.819 253 A HN 0.497 nan 8.150 nan 0.000 0.448 254 D N -0.364 120.041 120.400 0.009 0.000 2.117 254 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 254 D C 1.958 178.167 176.300 -0.152 0.000 0.987 254 D CA 1.478 55.460 54.000 -0.029 0.000 0.829 254 D CB -0.389 40.416 40.800 0.008 0.000 0.961 254 D HN 0.669 nan 8.370 nan 0.000 0.460 255 E N -0.100 119.965 120.200 -0.225 0.000 2.208 255 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 255 E C 1.971 178.320 176.600 -0.418 0.000 0.988 255 E CA 0.058 56.290 56.400 -0.279 0.000 0.828 255 E CB 0.037 29.575 29.700 -0.270 0.000 0.763 255 E HN 0.110 nan 8.360 nan 0.000 0.478 256 L N 0.766 121.619 121.223 -0.616 0.000 2.056 256 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 256 L C 2.160 178.719 176.870 -0.519 0.000 1.078 256 L CA 1.350 55.749 54.840 -0.735 0.000 0.749 256 L CB -0.347 41.122 42.059 -0.984 0.000 0.901 256 L HN -0.073 nan 8.230 nan 0.000 0.433 257 V N -0.071 119.608 119.914 -0.391 0.000 2.332 257 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 257 V C 2.517 178.451 176.094 -0.266 0.000 1.055 257 V CA 2.114 64.190 62.300 -0.374 0.000 1.038 257 V CB -0.684 30.917 31.823 -0.370 0.000 0.651 257 V HN 0.514 nan 8.190 nan 0.000 0.450 258 E N -0.221 119.849 120.200 -0.216 0.000 2.051 258 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 258 E C 2.149 178.675 176.600 -0.122 0.000 0.991 258 E CA 1.453 57.767 56.400 -0.144 0.000 0.799 258 E CB -0.285 29.346 29.700 -0.115 0.000 0.748 258 E HN 0.425 nan 8.360 nan 0.000 0.449 259 L N 0.905 122.032 121.223 -0.160 0.000 1.994 259 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 259 L C 2.393 179.240 176.870 -0.038 0.000 1.071 259 L CA 1.995 56.778 54.840 -0.096 0.000 0.745 259 L CB -0.835 41.147 42.059 -0.129 0.000 0.892 259 L HN -0.023 nan 8.230 nan 0.000 0.431 260 S N -1.746 113.876 115.700 -0.129 0.000 2.399 260 S HA -0.187 4.282 4.470 -0.002 0.000 0.231 260 S C 1.859 176.457 174.600 -0.003 0.000 1.022 260 S CA 1.756 59.939 58.200 -0.028 0.000 0.983 260 S CB -0.424 62.622 63.200 -0.257 0.000 0.803 260 S HN 0.695 nan 8.310 nan 0.000 0.480 261 T N 1.657 116.173 114.554 -0.064 0.000 2.777 261 T HA 0.091 4.440 4.350 -0.002 0.000 0.266 261 T C 2.051 176.770 174.700 0.031 0.000 1.040 261 T CA 1.185 63.260 62.100 -0.042 0.000 1.141 261 T CB -0.535 68.283 68.868 -0.084 0.000 0.868 261 T HN 0.499 nan 8.240 nan 0.000 0.444 262 A N 1.014 123.856 122.820 0.036 0.000 1.930 262 A HA 0.094 4.413 4.320 -0.002 0.000 0.217 262 A C 2.257 179.901 177.584 0.100 0.000 1.175 262 A CA 0.993 53.078 52.037 0.080 0.000 0.627 262 A CB -0.679 18.349 19.000 0.046 0.000 0.815 262 A HN 0.455 nan 8.150 nan 0.000 0.443 263 L N -0.918 120.360 121.223 0.091 0.000 2.044 263 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 263 L C 2.716 179.657 176.870 0.118 0.000 1.075 263 L CA 1.379 56.279 54.840 0.101 0.000 0.747 263 L CB -0.484 41.648 42.059 0.122 0.000 0.903 263 L HN 0.393 nan 8.230 nan 0.000 0.435 264 E N -0.046 120.225 120.200 0.119 0.000 2.118 264 E HA -0.287 4.061 4.350 -0.002 0.000 0.195 264 E C 1.993 178.710 176.600 0.194 0.000 0.992 264 E CA 1.522 57.992 56.400 0.116 0.000 0.804 264 E CB -0.106 29.628 29.700 0.056 0.000 0.741 264 E HN 0.594 nan 8.360 nan 0.000 0.458 265 H N -0.299 118.815 119.070 0.072 0.000 2.363 265 H HA -0.015 4.539 4.556 -0.002 0.000 0.301 265 H C 2.176 177.596 175.328 0.152 0.000 1.074 265 H CA 1.156 57.274 56.048 0.116 0.000 1.354 265 H CB 0.404 30.208 29.762 0.069 0.000 1.397 265 H HN 0.193 nan 8.280 nan 0.000 0.516 266 Q N 0.272 120.145 119.800 0.121 0.000 2.079 266 Q HA -0.140 4.198 4.340 -0.002 0.000 0.200 266 Q C 1.995 178.040 176.000 0.076 0.000 0.974 266 Q CA 1.379 57.194 55.803 0.020 0.000 0.840 266 Q CB 0.111 28.857 28.738 0.013 0.000 0.898 266 Q HN 0.634 nan 8.270 nan 0.000 0.430 267 E N -0.290 119.984 120.200 0.125 0.000 2.274 267 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 267 E C 1.523 178.252 176.600 0.216 0.000 0.996 267 E CA 0.452 56.933 56.400 0.135 0.000 0.840 267 E CB 0.001 29.767 29.700 0.111 0.000 0.772 267 E HN 0.331 nan 8.360 nan 0.000 0.491 268 Y N 1.307 121.682 120.300 0.124 0.000 2.220 268 Y HA -0.137 4.411 4.550 -0.003 0.000 0.291 268 Y C 1.791 177.807 175.900 0.194 0.000 1.129 268 Y CA 1.111 59.312 58.100 0.168 0.000 1.161 268 Y CB -0.165 38.399 38.460 0.174 0.000 0.997 268 Y HN -0.076 nan 8.280 nan 0.000 0.522 269 I N -0.597 119.988 120.570 0.025 0.000 2.179 269 I HA -0.338 3.831 4.170 -0.002 0.000 0.242 269 I C 2.194 178.255 176.117 -0.093 0.000 1.088 269 I CA 1.922 63.148 61.300 -0.123 0.000 1.357 269 I CB -0.758 37.193 38.000 -0.082 0.000 1.051 269 I HN 0.170 nan 8.210 nan 0.000 0.409 270 T N 0.988 115.536 114.554 -0.011 0.000 2.759 270 T HA -0.229 4.119 4.350 -0.002 0.000 0.269 270 T C 1.667 176.365 174.700 -0.004 0.000 1.042 270 T CA 1.545 63.642 62.100 -0.006 0.000 1.140 270 T CB -0.452 68.435 68.868 0.032 0.000 0.864 270 T HN 0.279 nan 8.240 nan 0.000 0.455 271 F N 1.841 121.746 119.950 -0.075 0.000 2.102 271 F HA -0.022 4.503 4.527 -0.003 0.000 0.298 271 F C 1.913 177.640 175.800 -0.121 0.000 1.105 271 F CA 1.083 59.040 58.000 -0.071 0.000 1.239 271 F CB -0.526 38.464 39.000 -0.016 0.000 0.991 271 F HN 0.051 nan 8.300 nan 0.000 0.474 272 L N -0.034 121.031 121.223 -0.263 0.000 2.079 272 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 272 L C 2.509 179.189 176.870 -0.317 0.000 1.081 272 L CA 1.392 56.025 54.840 -0.345 0.000 0.752 272 L CB -0.889 40.976 42.059 -0.323 0.000 0.896 272 L HN 0.159 nan 8.230 nan 0.000 0.433 273 E N 0.356 120.415 120.200 -0.235 0.000 2.077 273 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 273 E C 1.738 178.222 176.600 -0.193 0.000 0.989 273 E CA 1.455 57.748 56.400 -0.177 0.000 0.800 273 E CB -0.187 29.441 29.700 -0.120 0.000 0.746 273 E HN 0.530 nan 8.360 nan 0.000 0.452 274 D N 0.651 120.906 120.400 -0.242 0.000 2.097 274 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 274 D C 1.944 178.073 176.300 -0.285 0.000 0.989 274 D CA 0.487 54.347 54.000 -0.234 0.000 0.827 274 D CB -0.237 40.410 40.800 -0.255 0.000 0.966 274 D HN 0.022 nan 8.370 nan 0.000 0.456 275 L N 1.096 122.016 121.223 -0.506 0.000 2.017 275 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 275 L C 1.966 178.663 176.870 -0.289 0.000 1.073 275 L CA 1.846 56.410 54.840 -0.460 0.000 0.745 275 L CB -0.481 41.199 42.059 -0.631 0.000 0.894 275 L HN -0.102 nan 8.230 nan 0.000 0.432 276 K N -1.280 118.944 120.400 -0.294 0.000 2.032 276 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 276 K C 2.357 178.875 176.600 -0.137 0.000 1.048 276 K CA 1.721 57.867 56.287 -0.234 0.000 0.927 276 K CB -0.367 32.023 32.500 -0.183 0.000 0.712 276 K HN 0.417 nan 8.250 nan 0.000 0.441 277 S N -0.189 115.454 115.700 -0.096 0.000 2.368 277 S HA -0.180 4.288 4.470 -0.002 0.000 0.225 277 S C 1.761 176.359 174.600 -0.005 0.000 1.030 277 S CA 1.234 59.408 58.200 -0.044 0.000 0.999 277 S CB -0.471 62.709 63.200 -0.033 0.000 0.844 277 S HN 0.458 nan 8.310 nan 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