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 1ysh_1_E DATA FIRST_RESID 65 DATA SEQUENCE SVTGSKILRI LKAHGLAPEI PEDLYFLIKK AVAIRKHLER NRKDKDSKFR DATA SEQUENCE LILVESRIHR LARYYKRTKK LPPTWKYEST TAST 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 65 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.603 174.600 0.005 0.000 1.055 65 S CA 0.000 58.203 58.200 0.004 0.000 1.107 65 S CB 0.000 63.203 63.200 0.005 0.000 0.593 66 V N 1.410 121.328 119.914 0.006 0.000 2.407 66 V HA 0.842 4.962 4.120 -0.000 0.000 0.291 66 V C -0.027 176.071 176.094 0.006 0.000 1.018 66 V CA 0.095 62.399 62.300 0.006 0.000 0.842 66 V CB 0.346 32.174 31.823 0.008 0.000 0.996 66 V HN 1.229 nan 8.190 nan 0.000 0.426 67 T N 1.538 116.095 114.554 0.006 0.000 2.918 67 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 67 T C 1.471 176.174 174.700 0.005 0.000 1.001 67 T CA 0.133 62.236 62.100 0.005 0.000 1.041 67 T CB 1.539 70.409 68.868 0.004 0.000 1.028 67 T HN 1.067 nan 8.240 nan 0.000 0.511 68 G N 0.909 109.713 108.800 0.006 0.000 2.475 68 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 68 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 68 G C 1.680 176.583 174.900 0.004 0.000 1.125 68 G CA 1.082 46.186 45.100 0.006 0.000 0.755 68 G HN 0.912 nan 8.290 nan 0.000 0.565 69 S N 0.784 116.485 115.700 0.002 0.000 2.355 69 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 69 S C 2.000 176.599 174.600 -0.001 0.000 1.031 69 S CA 1.229 59.429 58.200 -0.000 0.000 0.993 69 S CB -0.254 62.945 63.200 -0.001 0.000 0.859 69 S HN 0.423 nan 8.310 nan 0.000 0.453 70 K N 0.606 121.007 120.400 0.001 0.000 2.439 70 K HA 0.220 4.540 4.320 -0.000 0.000 0.197 70 K C 1.667 178.269 176.600 0.004 0.000 1.041 70 K CA 0.423 56.711 56.287 0.001 0.000 0.970 70 K CB -0.165 32.337 32.500 0.003 0.000 0.773 70 K HN 0.405 nan 8.250 nan 0.000 0.479 71 I N 0.601 121.174 120.570 0.006 0.000 2.400 71 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 71 I C 2.022 178.144 176.117 0.008 0.000 1.109 71 I CA 1.123 62.429 61.300 0.011 0.000 1.425 71 I CB -0.399 37.608 38.000 0.012 0.000 1.094 71 I HN 0.144 nan 8.210 nan 0.000 0.425 72 L N 0.048 121.272 121.223 0.002 0.000 2.240 72 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 72 L C 2.701 179.562 176.870 -0.016 0.000 1.106 72 L CA 0.438 55.276 54.840 -0.003 0.000 0.793 72 L CB -0.552 41.505 42.059 -0.004 0.000 0.927 72 L HN 0.191 nan 8.230 nan 0.000 0.446 73 R N 0.803 121.293 120.500 -0.018 0.000 2.134 73 R HA -0.229 4.111 4.340 -0.000 0.000 0.248 73 R C 2.059 178.329 176.300 -0.051 0.000 1.143 73 R CA 1.804 57.885 56.100 -0.032 0.000 0.957 73 R CB -0.305 29.983 30.300 -0.021 0.000 0.867 73 R HN 0.281 nan 8.270 nan 0.000 0.441 74 I N 0.699 121.256 120.570 -0.022 0.000 2.500 74 I HA -0.187 3.983 4.170 -0.000 0.000 0.252 74 I C 2.470 178.581 176.117 -0.011 0.000 1.142 74 I CA 0.516 61.813 61.300 -0.004 0.000 1.451 74 I CB -0.967 37.072 38.000 0.066 0.000 1.093 74 I HN 0.216 nan 8.210 nan 0.000 0.430 75 L N 0.804 122.026 121.223 -0.002 0.000 2.056 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 75 L C 2.479 179.327 176.870 -0.036 0.000 1.078 75 L CA 1.509 56.355 54.840 0.010 0.000 0.749 75 L CB -0.160 41.904 42.059 0.010 0.000 0.901 75 L HN 0.031 nan 8.230 nan 0.000 0.433 76 K N 0.029 120.388 120.400 -0.069 0.000 2.288 76 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 76 K C 1.753 178.265 176.600 -0.146 0.000 1.048 76 K CA 1.153 57.392 56.287 -0.080 0.000 0.956 76 K CB -0.071 32.391 32.500 -0.065 0.000 0.746 76 K HN 0.416 nan 8.250 nan 0.000 0.461 77 A N -0.948 121.694 122.820 -0.296 0.000 1.970 77 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 77 A C 1.255 178.563 177.584 -0.460 0.000 1.170 77 A CA 1.377 53.123 52.037 -0.486 0.000 0.645 77 A CB -0.409 17.965 19.000 -1.042 0.000 0.816 77 A HN 0.531 nan 8.150 nan 0.000 0.447 78 H N -1.550 117.513 119.070 -0.012 0.000 2.986 78 H HA 0.284 4.840 4.556 -0.000 0.000 0.267 78 H C 1.318 176.635 175.328 -0.018 0.000 1.072 78 H CA -0.220 55.819 56.048 -0.015 0.000 1.202 78 H CB 0.412 30.165 29.762 -0.015 0.000 1.535 78 H HN 0.467 nan 8.280 nan 0.000 0.522 79 G N 2.487 111.314 108.800 0.045 0.000 2.280 79 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.273 79 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.273 79 G C 0.182 175.090 174.900 0.014 0.000 0.778 79 G CA -0.024 45.086 45.100 0.017 0.000 1.067 79 G HN 0.347 nan 8.290 nan 0.000 0.325 80 L N 1.859 123.100 121.223 0.030 0.000 2.700 80 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 80 L C 1.450 178.328 176.870 0.012 0.000 1.176 80 L CA 0.120 54.982 54.840 0.035 0.000 0.961 80 L CB 0.381 42.457 42.059 0.029 0.000 1.249 80 L HN 0.629 nan 8.230 nan 0.000 0.487 81 A N 5.015 127.838 122.820 0.005 0.000 2.500 81 A HA 0.254 4.574 4.320 -0.000 0.000 0.267 81 A C -0.262 177.300 177.584 -0.036 0.000 1.290 81 A CA -0.427 51.595 52.037 -0.026 0.000 0.928 81 A CB -0.565 18.412 19.000 -0.037 0.000 1.066 81 A HN 0.729 nan 8.150 nan 0.000 0.516 82 P HA 0.091 nan 4.420 nan 0.000 0.225 82 P C -0.225 177.060 177.300 -0.025 0.000 1.156 82 P CA 0.862 63.948 63.100 -0.023 0.000 0.787 82 P CB 0.394 32.090 31.700 -0.006 0.000 0.802 83 E N -1.242 118.949 120.200 -0.014 0.000 2.584 83 E HA 0.491 4.841 4.350 -0.000 0.000 0.295 83 E C -0.568 176.042 176.600 0.017 0.000 1.109 83 E CA -0.642 55.752 56.400 -0.009 0.000 0.900 83 E CB 1.219 30.921 29.700 0.002 0.000 1.195 83 E HN -0.115 nan 8.360 nan 0.000 0.433 84 I N -1.132 119.459 120.570 0.036 0.000 1.556 84 I HA -0.110 4.060 4.170 -0.000 0.000 0.310 84 I C -2.114 174.045 176.117 0.071 0.000 3.208 84 I CA -0.875 60.456 61.300 0.053 0.000 1.061 84 I CB -0.710 37.323 38.000 0.055 0.000 2.592 84 I HN 0.476 nan 8.210 nan 0.000 0.697 85 P HA -0.218 nan 4.420 nan 0.000 0.220 85 P C 0.752 178.059 177.300 0.013 0.000 1.144 85 P CA 2.427 65.411 63.100 -0.194 0.000 0.808 85 P CB -0.081 31.278 31.700 -0.568 0.000 0.763 86 E N -0.811 119.609 120.200 0.366 0.000 4.751 86 E HA -0.343 4.007 4.350 -0.000 0.000 0.189 86 E C 1.546 178.291 176.600 0.241 0.000 1.389 86 E CA 2.446 59.005 56.400 0.265 0.000 2.157 86 E CB -2.020 27.748 29.700 0.114 0.000 1.944 86 E HN 0.306 nan 8.360 nan 0.000 0.264 87 D N -0.410 120.062 120.400 0.119 0.000 2.123 87 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 87 D C 1.831 178.154 176.300 0.038 0.000 0.992 87 D CA 1.474 55.523 54.000 0.082 0.000 0.833 87 D CB -0.201 40.582 40.800 -0.029 0.000 0.954 87 D HN 0.208 nan 8.370 nan 0.000 0.455 88 L N -0.413 120.761 121.223 -0.083 0.000 2.044 88 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 88 L C 2.196 178.994 176.870 -0.121 0.000 1.075 88 L CA 1.595 56.302 54.840 -0.221 0.000 0.747 88 L CB -1.079 40.684 42.059 -0.492 0.000 0.903 88 L HN 0.112 nan 8.230 nan 0.000 0.435 89 Y N -2.072 118.229 120.300 0.002 0.000 2.242 89 Y HA -0.252 4.298 4.550 -0.000 0.000 0.291 89 Y C 2.348 178.322 175.900 0.124 0.000 1.137 89 Y CA 1.278 59.399 58.100 0.036 0.000 1.181 89 Y CB -0.434 38.056 38.460 0.050 0.000 0.989 89 Y HN 0.268 nan 8.280 nan 0.000 0.527 90 F N 0.652 120.684 119.950 0.137 0.000 2.171 90 F HA -0.168 4.359 4.527 0.000 0.000 0.300 90 F C 1.603 177.417 175.800 0.024 0.000 1.090 90 F CA 1.320 59.357 58.000 0.062 0.000 1.293 90 F CB -0.720 38.301 39.000 0.036 0.000 1.013 90 F HN -0.038 nan 8.300 nan 0.000 0.486 91 L N -0.518 120.737 121.223 0.053 0.000 2.240 91 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 91 L C 2.438 179.276 176.870 -0.052 0.000 1.106 91 L CA 0.146 54.911 54.840 -0.125 0.000 0.793 91 L CB -0.515 41.455 42.059 -0.148 0.000 0.927 91 L HN 0.032 nan 8.230 nan 0.000 0.446 92 I N 0.535 121.106 120.570 0.003 0.000 2.208 92 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 92 I C 2.500 178.648 176.117 0.052 0.000 1.097 92 I CA 1.599 62.906 61.300 0.011 0.000 1.363 92 I CB -0.909 37.107 38.000 0.027 0.000 1.051 92 I HN 0.327 nan 8.210 nan 0.000 0.413 93 K N 1.081 121.551 120.400 0.116 0.000 2.280 93 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 93 K C 2.160 178.812 176.600 0.087 0.000 1.047 93 K CA 1.249 57.612 56.287 0.127 0.000 0.942 93 K CB 0.109 32.733 32.500 0.206 0.000 0.739 93 K HN 0.220 nan 8.250 nan 0.000 0.457 94 K N -0.126 120.294 120.400 0.032 0.000 2.044 94 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 94 K C 2.014 178.606 176.600 -0.013 0.000 1.045 94 K CA 0.936 57.210 56.287 -0.021 0.000 0.951 94 K CB -0.162 32.253 32.500 -0.141 0.000 0.738 94 K HN 0.113 nan 8.250 nan 0.000 0.443 95 A N 1.221 124.025 122.820 -0.027 0.000 1.892 95 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 95 A C 2.264 179.849 177.584 0.002 0.000 1.188 95 A CA 1.954 53.976 52.037 -0.024 0.000 0.631 95 A CB -1.095 17.879 19.000 -0.044 0.000 0.822 95 A HN 0.275 nan 8.150 nan 0.000 0.447 96 V N -0.512 119.412 119.914 0.016 0.000 2.407 96 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 96 V C 2.603 178.717 176.094 0.034 0.000 1.055 96 V CA 2.492 64.808 62.300 0.028 0.000 1.049 96 V CB -0.556 31.291 31.823 0.039 0.000 0.662 96 V HN 0.609 nan 8.190 nan 0.000 0.455 97 A N -0.811 122.031 122.820 0.036 0.000 2.081 97 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 97 A C 2.012 179.631 177.584 0.057 0.000 1.158 97 A CA 0.919 52.980 52.037 0.039 0.000 0.724 97 A CB -0.263 18.755 19.000 0.030 0.000 0.826 97 A HN 0.481 nan 8.150 nan 0.000 0.463 98 I N -0.255 120.348 120.570 0.055 0.000 2.333 98 I HA -0.097 4.073 4.170 -0.000 0.000 0.246 98 I C 2.455 178.614 176.117 0.070 0.000 1.106 98 I CA 1.039 62.388 61.300 0.082 0.000 1.411 98 I CB -1.097 36.929 38.000 0.043 0.000 1.082 98 I HN 0.337 nan 8.210 nan 0.000 0.420 99 R N 0.708 121.230 120.500 0.037 0.000 2.091 99 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 99 R C 2.317 178.638 176.300 0.036 0.000 1.136 99 R CA 1.127 57.241 56.100 0.023 0.000 0.959 99 R CB -0.253 30.057 30.300 0.015 0.000 0.856 99 R HN 0.184 nan 8.270 nan 0.000 0.437 100 K N 0.351 120.783 120.400 0.054 0.000 2.148 100 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 100 K C 1.793 178.455 176.600 0.103 0.000 1.050 100 K CA 1.481 57.804 56.287 0.060 0.000 0.942 100 K CB -0.202 32.328 32.500 0.051 0.000 0.724 100 K HN 0.466 nan 8.250 nan 0.000 0.446 101 H N -0.609 118.456 119.070 -0.008 0.000 2.363 101 H HA -0.021 4.535 4.556 0.000 0.000 0.301 101 H C 1.396 176.713 175.328 -0.017 0.000 1.074 101 H CA 0.596 56.637 56.048 -0.012 0.000 1.354 101 H CB 0.397 30.150 29.762 -0.015 0.000 1.397 101 H HN 0.033 nan 8.280 nan 0.000 0.516 102 L N 1.613 122.813 121.223 -0.039 0.000 2.599 102 L HA -0.034 4.306 4.340 -0.000 0.000 0.230 102 L C 2.136 178.968 176.870 -0.062 0.000 1.141 102 L CA 0.770 55.530 54.840 -0.133 0.000 0.877 102 L CB -0.348 41.645 42.059 -0.111 0.000 1.009 102 L HN 0.478 nan 8.230 nan 0.000 0.447 103 E N 0.237 120.429 120.200 -0.013 0.000 2.152 103 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 103 E C 0.944 177.539 176.600 -0.008 0.000 0.983 103 E CA 0.546 56.944 56.400 -0.004 0.000 0.818 103 E CB 0.535 30.244 29.700 0.015 0.000 0.758 103 E HN 0.304 nan 8.360 nan 0.000 0.467 104 R N 0.096 120.593 120.500 -0.004 0.000 2.740 104 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 104 R C 0.402 176.669 176.300 -0.055 0.000 1.362 104 R CA -0.634 55.463 56.100 -0.006 0.000 1.069 104 R CB -0.532 29.788 30.300 0.033 0.000 1.739 104 R HN -0.006 nan 8.270 nan 0.000 0.533 105 N N 0.440 119.105 118.700 -0.058 0.000 2.714 105 N HA -0.176 4.564 4.740 -0.000 0.000 0.252 105 N C -0.306 175.122 175.510 -0.137 0.000 1.014 105 N CA 0.328 53.308 53.050 -0.116 0.000 0.735 105 N CB -0.463 37.883 38.487 -0.235 0.000 0.924 105 N HN 0.356 nan 8.380 nan 0.000 0.540 106 R N 0.494 120.941 120.500 -0.089 0.000 2.346 106 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 106 R C 1.334 177.578 176.300 -0.093 0.000 1.015 106 R CA 0.892 56.942 56.100 -0.084 0.000 1.058 106 R CB 0.159 30.428 30.300 -0.052 0.000 0.921 106 R HN 0.478 nan 8.270 nan 0.000 0.475 107 K N -1.043 119.293 120.400 -0.105 0.000 2.469 107 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 107 K C -0.534 175.988 176.600 -0.129 0.000 1.047 107 K CA -0.065 56.165 56.287 -0.095 0.000 1.072 107 K CB 0.612 33.071 32.500 -0.068 0.000 0.863 107 K HN -0.137 nan 8.250 nan 0.000 0.530 108 D N 2.863 123.160 120.400 -0.171 0.000 2.460 108 D HA 0.103 4.743 4.640 -0.000 0.000 0.232 108 D C 0.559 176.696 176.300 -0.272 0.000 1.079 108 D CA -0.198 53.680 54.000 -0.204 0.000 0.864 108 D CB 1.272 41.937 40.800 -0.225 0.000 1.048 108 D HN 0.030 nan 8.370 nan 0.000 0.523 109 K N 3.024 123.214 120.400 -0.351 0.000 2.334 109 K HA -0.002 4.318 4.320 -0.000 0.000 0.195 109 K C 0.757 176.759 176.600 -0.997 0.000 1.045 109 K CA 0.396 56.338 56.287 -0.575 0.000 1.004 109 K CB 0.314 32.507 32.500 -0.512 0.000 0.837 109 K HN 0.387 nan 8.250 nan 0.000 0.510 110 D N 1.737 121.775 120.400 -0.602 0.000 2.197 110 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 110 D C 1.836 177.956 176.300 -0.301 0.000 0.963 110 D CA 1.351 55.057 54.000 -0.491 0.000 0.864 110 D CB -0.268 40.425 40.800 -0.179 0.000 1.009 110 D HN 0.243 nan 8.370 nan 0.000 0.479 111 S N 0.513 116.089 115.700 -0.206 0.000 2.453 111 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 111 S C 1.935 176.473 174.600 -0.103 0.000 1.005 111 S CA 0.674 58.812 58.200 -0.104 0.000 0.949 111 S CB -0.290 62.871 63.200 -0.065 0.000 0.774 111 S HN 0.175 nan 8.310 nan 0.000 0.510 112 K N 0.144 120.424 120.400 -0.200 0.000 2.147 112 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 112 K C 1.309 177.933 176.600 0.041 0.000 1.049 112 K CA 1.343 57.559 56.287 -0.118 0.000 0.936 112 K CB -0.307 32.093 32.500 -0.167 0.000 0.722 112 K HN 0.398 nan 8.250 nan 0.000 0.446 113 F N 0.983 120.914 119.950 -0.031 0.000 2.269 113 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 113 F C 2.101 177.883 175.800 -0.031 0.000 1.082 113 F CA 0.877 58.860 58.000 -0.028 0.000 1.360 113 F CB -0.477 38.508 39.000 -0.024 0.000 1.041 113 F HN -0.037 nan 8.300 nan 0.000 0.512 114 R N -0.130 120.456 120.500 0.143 0.000 2.193 114 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 114 R C 2.203 178.520 176.300 0.029 0.000 1.055 114 R CA 0.310 56.449 56.100 0.065 0.000 0.995 114 R CB -0.826 29.492 30.300 0.030 0.000 0.893 114 R HN 0.341 nan 8.270 nan 0.000 0.459 115 L N -0.192 121.050 121.223 0.031 0.000 2.068 115 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 115 L C 1.715 178.587 176.870 0.002 0.000 1.076 115 L CA 1.232 56.074 54.840 0.004 0.000 0.753 115 L CB -0.094 41.965 42.059 -0.001 0.000 0.910 115 L HN 0.127 nan 8.230 nan 0.000 0.439 116 I N 0.038 120.630 120.570 0.037 0.000 2.208 116 I HA -0.355 3.814 4.170 -0.000 0.000 0.245 116 I C 2.242 178.355 176.117 -0.006 0.000 1.097 116 I CA 1.468 62.783 61.300 0.024 0.000 1.363 116 I CB -0.233 37.801 38.000 0.057 0.000 1.051 116 I HN 0.293 nan 8.210 nan 0.000 0.413 117 L N -0.582 120.640 121.223 -0.001 0.000 2.395 117 L HA -0.077 4.263 4.340 -0.000 0.000 0.218 117 L C 2.411 179.253 176.870 -0.046 0.000 1.130 117 L CA 0.201 55.028 54.840 -0.022 0.000 0.826 117 L CB -0.280 41.771 42.059 -0.014 0.000 0.941 117 L HN 0.126 nan 8.230 nan 0.000 0.451 118 V N 0.031 119.912 119.914 -0.055 0.000 2.379 118 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 118 V C 2.494 178.520 176.094 -0.113 0.000 1.044 118 V CA 1.927 64.176 62.300 -0.085 0.000 1.036 118 V CB 0.300 32.071 31.823 -0.086 0.000 0.664 118 V HN 0.462 nan 8.190 nan 0.000 0.453 119 E N 0.254 120.382 120.200 -0.119 0.000 2.072 119 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 119 E C 2.278 178.729 176.600 -0.249 0.000 0.985 119 E CA 1.846 58.126 56.400 -0.200 0.000 0.801 119 E CB -0.428 29.176 29.700 -0.159 0.000 0.750 119 E HN 0.620 nan 8.360 nan 0.000 0.452 120 S N 0.211 115.840 115.700 -0.118 0.000 2.374 120 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 120 S C 1.971 176.543 174.600 -0.046 0.000 1.037 120 S CA 1.537 59.708 58.200 -0.049 0.000 1.024 120 S CB -0.356 62.835 63.200 -0.015 0.000 0.861 120 S HN 0.297 nan 8.310 nan 0.000 0.456 121 R N 0.718 121.175 120.500 -0.072 0.000 2.090 121 R HA 0.075 4.415 4.340 -0.000 0.000 0.228 121 R C 2.185 178.445 176.300 -0.067 0.000 1.110 121 R CA 0.925 56.989 56.100 -0.060 0.000 0.973 121 R CB -0.311 29.944 30.300 -0.076 0.000 0.869 121 R HN 0.366 nan 8.270 nan 0.000 0.440 122 I N -0.089 120.409 120.570 -0.120 0.000 2.127 122 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 122 I C 1.965 178.046 176.117 -0.061 0.000 1.075 122 I CA 1.828 63.044 61.300 -0.140 0.000 1.334 122 I CB -0.391 37.480 38.000 -0.215 0.000 1.040 122 I HN 0.371 nan 8.210 nan 0.000 0.405 123 H N -0.374 118.674 119.070 -0.037 0.000 2.422 123 H HA -0.161 4.394 4.556 -0.000 0.000 0.298 123 H C 2.290 177.627 175.328 0.015 0.000 1.098 123 H CA 0.885 56.926 56.048 -0.013 0.000 1.315 123 H CB 0.142 29.892 29.762 -0.021 0.000 1.382 123 H HN 0.103 nan 8.280 nan 0.000 0.523 124 R N 0.152 120.730 120.500 0.130 0.000 2.119 124 R HA 0.012 4.352 4.340 -0.000 0.000 0.222 124 R C 2.178 178.552 176.300 0.124 0.000 1.088 124 R CA 0.444 56.608 56.100 0.108 0.000 0.984 124 R CB -0.159 30.176 30.300 0.057 0.000 0.884 124 R HN 0.278 nan 8.270 nan 0.000 0.447 125 L N -0.516 120.746 121.223 0.065 0.000 2.093 125 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 125 L C 2.352 179.299 176.870 0.129 0.000 1.085 125 L CA 1.377 56.247 54.840 0.050 0.000 0.755 125 L CB -0.544 41.474 42.059 -0.068 0.000 0.904 125 L HN 0.207 nan 8.230 nan 0.000 0.435 126 A N -0.128 122.763 122.820 0.118 0.000 1.873 126 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 126 A C 2.394 180.157 177.584 0.298 0.000 1.186 126 A CA 1.180 53.311 52.037 0.156 0.000 0.616 126 A CB -0.368 18.732 19.000 0.167 0.000 0.823 126 A HN 0.228 nan 8.150 nan 0.000 0.442 127 R N -1.699 119.003 120.500 0.337 0.000 2.096 127 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 127 R C 2.023 178.505 176.300 0.305 0.000 1.127 127 R CA 1.580 57.919 56.100 0.397 0.000 0.968 127 R CB -1.007 29.395 30.300 0.171 0.000 0.861 127 R HN 0.763 nan 8.270 nan 0.000 0.440 128 Y N 0.305 120.706 120.300 0.169 0.000 2.097 128 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 128 Y C 2.236 178.265 175.900 0.215 0.000 1.152 128 Y CA 1.624 59.816 58.100 0.153 0.000 1.136 128 Y CB -0.677 37.852 38.460 0.114 0.000 0.975 128 Y HN 0.027 nan 8.280 nan 0.000 0.498 129 Y N 0.259 120.632 120.300 0.122 0.000 2.145 129 Y HA -0.309 4.241 4.550 -0.000 0.000 0.286 129 Y C 2.578 178.417 175.900 -0.102 0.000 1.145 129 Y CA 1.377 59.478 58.100 0.001 0.000 1.148 129 Y CB -0.123 38.371 38.460 0.057 0.000 0.981 129 Y HN 0.099 nan 8.280 nan 0.000 0.507 130 K N 0.685 121.101 120.400 0.027 0.000 2.211 130 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 130 K C 2.039 178.580 176.600 -0.099 0.000 1.047 130 K CA 1.370 57.553 56.287 -0.174 0.000 0.935 130 K CB -0.146 32.056 32.500 -0.496 0.000 0.728 130 K HN 0.211 nan 8.250 nan 0.000 0.452 131 R N -0.806 119.659 120.500 -0.058 0.000 2.074 131 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 131 R C 1.280 177.483 176.300 -0.161 0.000 1.137 131 R CA 1.596 57.658 56.100 -0.064 0.000 0.998 131 R CB -0.210 30.058 30.300 -0.053 0.000 0.895 131 R HN 0.301 nan 8.270 nan 0.000 0.442 132 T N -1.161 113.213 114.554 -0.301 0.000 3.252 132 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 132 T C 0.234 174.785 174.700 -0.247 0.000 1.123 132 T CA 0.054 61.965 62.100 -0.315 0.000 1.006 132 T CB -0.003 68.555 68.868 -0.516 0.000 0.992 132 T HN 0.058 nan 8.240 nan 0.000 0.547 133 K N 0.089 120.348 120.400 -0.234 0.000 2.542 133 K HA 0.314 4.634 4.320 -0.000 0.000 0.259 133 K C 0.055 176.561 176.600 -0.156 0.000 0.932 133 K CA -0.820 55.338 56.287 -0.214 0.000 0.820 133 K CB 1.879 34.191 32.500 -0.313 0.000 1.345 133 K HN -0.276 nan 8.250 nan 0.000 0.432 134 K N 3.212 123.543 120.400 -0.115 0.000 2.400 134 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 134 K C 1.224 177.767 176.600 -0.096 0.000 1.033 134 K CA 0.492 56.724 56.287 -0.093 0.000 1.021 134 K CB 0.368 32.833 32.500 -0.059 0.000 0.808 134 K HN 0.689 nan 8.250 nan 0.000 0.505 135 L N 1.137 122.301 121.223 -0.098 0.000 2.116 135 L HA 0.078 4.418 4.340 -0.000 0.000 0.200 135 L C -1.022 175.809 176.870 -0.064 0.000 1.084 135 L CA 0.462 55.260 54.840 -0.070 0.000 0.766 135 L CB -0.691 41.333 42.059 -0.058 0.000 0.930 135 L HN -0.047 nan 8.230 nan 0.000 0.453 136 P HA -0.005 nan 4.420 nan 0.000 0.223 136 P C -1.764 175.506 177.300 -0.051 0.000 1.151 136 P CA 0.990 64.087 63.100 -0.006 0.000 0.787 136 P CB -1.028 30.618 31.700 -0.091 0.000 0.788 137 P HA 0.011 nan 4.420 nan 0.000 0.241 137 P C 1.270 178.137 177.300 -0.721 0.000 1.191 137 P CA 1.051 63.828 63.100 -0.538 0.000 0.771 137 P CB -0.531 30.784 31.700 -0.642 0.000 0.929 138 T N -0.455 113.923 114.554 -0.293 0.000 2.502 138 T HA -0.213 4.137 4.350 -0.000 0.000 0.258 138 T C 1.300 176.013 174.700 0.022 0.000 1.146 138 T CA 1.517 63.548 62.100 -0.115 0.000 1.208 138 T CB -1.149 67.710 68.868 -0.014 0.000 0.864 138 T HN 0.136 nan 8.240 nan 0.000 0.402 139 W N 2.629 123.877 121.300 -0.087 0.000 2.335 139 W HA -0.085 4.575 4.660 -0.000 0.000 0.311 139 W C 2.466 178.984 176.519 -0.003 0.000 1.213 139 W CA 1.174 58.507 57.345 -0.019 0.000 1.274 139 W CB -0.666 28.801 29.460 0.012 0.000 1.148 139 W HN 0.246 nan 8.180 nan 0.000 0.498 140 K N -1.152 119.245 120.400 -0.005 0.000 2.103 140 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 140 K C 1.975 178.607 176.600 0.054 0.000 1.048 140 K CA 1.837 58.037 56.287 -0.144 0.000 0.930 140 K CB -0.710 31.746 32.500 -0.073 0.000 0.716 140 K HN 0.115 nan 8.250 nan 0.000 0.444 141 Y N 1.039 121.354 120.300 0.025 0.000 2.395 141 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 141 Y C 1.762 177.677 175.900 0.025 0.000 1.123 141 Y CA 0.665 58.772 58.100 0.012 0.000 1.227 141 Y CB -0.086 38.379 38.460 0.009 0.000 1.012 141 Y HN 0.215 nan 8.280 nan 0.000 0.552 142 E N -0.532 119.795 120.200 0.213 0.000 2.075 142 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 142 E C 2.176 178.861 176.600 0.141 0.000 0.969 142 E CA 1.094 57.603 56.400 0.181 0.000 0.815 142 E CB -0.072 29.759 29.700 0.217 0.000 0.776 142 E HN 0.366 nan 8.360 nan 0.000 0.457 143 S N 0.576 116.319 115.700 0.071 0.000 2.481 143 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 143 S C 2.021 176.620 174.600 -0.002 0.000 0.996 143 S CA 1.286 59.487 58.200 0.002 0.000 0.942 143 S CB -0.516 62.511 63.200 -0.288 0.000 0.768 143 S HN 0.264 nan 8.310 nan 0.000 0.520 144 T N -1.651 112.935 114.554 0.053 0.000 3.129 144 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 144 T C 0.607 175.451 174.700 0.239 0.000 1.117 144 T CA 0.532 62.718 62.100 0.144 0.000 1.034 144 T CB -0.937 68.163 68.868 0.387 0.000 0.968 144 T HN 0.343 nan 8.240 nan 0.000 0.526 145 T N 1.153 115.797 114.554 0.150 0.000 3.720 145 T HA -0.063 4.287 4.350 -0.000 0.000 0.381 145 T C 0.119 174.884 174.700 0.110 0.000 0.763 145 T CA 0.457 62.629 62.100 0.119 0.000 1.957 145 T CB -2.259 66.668 68.868 0.099 0.000 1.767 145 T HN 1.052 nan 8.240 nan 0.000 0.743 146 A N -0.192 122.642 122.820 0.024 0.000 2.380 146 A HA 0.952 5.272 4.320 -0.000 0.000 0.315 146 A C 0.826 178.281 177.584 -0.215 0.000 1.101 146 A CA 0.433 52.306 52.037 -0.275 0.000 0.771 146 A CB 1.660 20.128 19.000 -0.886 0.000 1.287 146 A HN 1.015 nan 8.150 nan 0.000 0.436 147 S N -0.960 114.582 115.700 -0.262 0.000 4.151 147 S HA -0.050 4.420 4.470 -0.000 0.000 0.627 147 S C 0.284 174.807 174.600 -0.128 0.000 1.871 147 S CA 0.349 58.409 58.200 -0.232 0.000 4.200 147 S CB -1.562 61.488 63.200 -0.250 0.000 0.207 147 S HN 1.853 nan 8.310 nan 0.000 0.481 148 T N 0.000 114.508 114.554 -0.076 0.000 3.816 148 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 148 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 148 T CB 0.000 68.843 68.868 -0.043 0.000 0.612 148 T HN 0.000 nan 8.240 nan 0.000 0.658