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 1tig_1_A DATA FIRST_RESID 83 DATA SEQUENCE INVKEVRLSP TIEEHDFNTK LRNARKFLEK GDKVKATIRF KGRAITHKEI DATA SEQUENCE GQRVLDRLSE ACADIAVVET APKMDGRNMF LVLAPKND 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 83 I HA 0.000 nan 4.170 nan 0.000 0.288 83 I C 0.000 176.095 176.117 -0.037 0.000 1.063 83 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 83 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 84 N N 1.994 120.663 118.700 -0.052 0.000 2.381 84 N HA 0.151 nan 4.740 nan 0.000 0.254 84 N C -1.416 174.034 175.510 -0.101 0.000 1.264 84 N CA -0.002 52.998 53.050 -0.082 0.000 0.942 84 N CB 1.632 40.054 38.487 -0.108 0.000 1.190 84 N HN -0.520 8.100 8.380 -0.046 -0.267 0.495 85 V N 0.842 120.682 119.914 -0.123 0.000 2.304 85 V HA 0.167 nan 4.120 nan 0.000 0.278 85 V C -0.727 175.240 176.094 -0.212 0.000 1.018 85 V CA -1.032 61.185 62.300 -0.137 0.000 0.814 85 V CB 0.043 31.804 31.823 -0.104 0.000 1.021 85 V HN 0.229 8.346 8.190 -0.123 0.000 0.440 86 K N 6.921 127.127 120.400 -0.323 0.000 2.174 86 K HA 0.315 nan 4.320 nan 0.000 0.275 86 K C -1.118 175.285 176.600 -0.329 0.000 1.015 86 K CA -1.989 53.983 56.287 -0.525 0.000 0.933 86 K CB 1.686 33.414 32.500 -1.286 0.000 1.025 86 K HN 0.469 8.539 8.250 -0.299 0.000 0.463 87 E N 2.047 122.100 120.200 -0.246 0.000 2.175 87 E HA 0.489 nan 4.350 nan 0.000 0.278 87 E C -0.859 175.725 176.600 -0.027 0.000 0.969 87 E CA -1.140 55.191 56.400 -0.114 0.000 0.796 87 E CB 1.440 31.082 29.700 -0.098 0.000 1.104 87 E HN 0.240 8.431 8.360 -0.283 0.000 0.395 88 V N 8.521 128.440 119.914 0.009 0.000 2.350 88 V HA 0.276 nan 4.120 nan 0.000 0.285 88 V C -1.393 174.699 176.094 -0.004 0.000 1.014 88 V CA -0.991 61.332 62.300 0.038 0.000 0.831 88 V CB 1.586 33.442 31.823 0.055 0.000 1.000 88 V HN 0.743 8.928 8.190 -0.008 0.000 0.433 89 R N 6.376 126.868 120.500 -0.013 0.000 2.312 89 R HA 0.778 nan 4.340 nan 0.000 0.311 89 R C -1.333 174.947 176.300 -0.033 0.000 1.004 89 R CA -0.581 55.500 56.100 -0.031 0.000 0.902 89 R CB 1.066 31.345 30.300 -0.036 0.000 1.073 89 R HN 0.406 8.674 8.270 -0.002 0.000 0.457 90 L N 3.008 124.207 121.223 -0.040 0.000 2.346 90 L HA 0.590 nan 4.340 nan 0.000 0.274 90 L C -1.557 175.289 176.870 -0.040 0.000 1.007 90 L CA -2.282 52.546 54.840 -0.019 0.000 0.818 90 L CB 1.713 43.782 42.059 0.017 0.000 1.284 90 L HN 0.702 8.793 8.230 -0.055 0.106 0.424 91 S N 1.350 117.049 115.700 -0.001 0.000 2.585 91 S HA 0.378 nan 4.470 nan 0.000 0.277 91 S C 0.011 174.629 174.600 0.031 0.000 1.241 91 S CA -3.598 54.602 58.200 -0.000 0.000 1.041 91 S CB 1.388 64.605 63.200 0.028 0.000 0.987 91 S HN 0.414 8.741 8.310 0.029 0.000 0.512 92 P HA -0.009 nan 4.420 nan 0.000 0.225 92 P C -0.482 176.897 177.300 0.131 0.000 1.156 92 P CA 1.313 64.493 63.100 0.134 0.000 0.787 92 P CB 0.186 32.019 31.700 0.222 0.000 0.802 93 T N -5.010 109.606 114.554 0.103 0.000 3.273 93 T HA 0.089 nan 4.350 nan 0.000 0.254 93 T C -0.107 174.639 174.700 0.078 0.000 1.002 93 T CA -1.547 60.607 62.100 0.089 0.000 0.913 93 T CB -0.888 68.029 68.868 0.082 0.000 1.056 93 T HN -0.480 7.774 8.240 0.087 0.038 0.576 94 I N 0.911 121.534 120.570 0.088 0.000 2.556 94 I HA -0.013 nan 4.170 nan 0.000 0.284 94 I C -0.271 175.907 176.117 0.102 0.000 1.114 94 I CA 0.551 61.913 61.300 0.103 0.000 1.418 94 I CB 1.058 39.148 38.000 0.150 0.000 1.394 94 I HN -0.600 7.578 8.210 0.094 0.088 0.552 95 E N 8.725 128.986 120.200 0.103 0.000 2.280 95 E HA 0.049 nan 4.350 nan 0.000 0.261 95 E C -0.064 176.617 176.600 0.135 0.000 1.088 95 E CA -0.980 55.477 56.400 0.095 0.000 0.915 95 E CB 1.248 30.999 29.700 0.085 0.000 1.141 95 E HN -0.098 8.321 8.360 0.098 0.000 0.433 96 E N 0.663 120.935 120.200 0.120 0.000 2.085 96 E HA -0.344 nan 4.350 nan 0.000 0.194 96 E C 1.331 178.062 176.600 0.218 0.000 0.994 96 E CA 3.372 59.862 56.400 0.149 0.000 0.801 96 E CB -0.276 29.484 29.700 0.101 0.000 0.743 96 E HN 0.469 8.882 8.360 0.089 0.000 0.453 97 H N -1.888 117.236 119.070 0.090 0.000 2.363 97 H HA -0.181 nan 4.556 nan 0.000 0.301 97 H C 1.844 177.212 175.328 0.066 0.000 1.074 97 H CA 3.724 59.814 56.048 0.070 0.000 1.354 97 H CB -0.245 29.542 29.762 0.041 0.000 1.397 97 H HN -0.025 8.402 8.280 0.245 0.000 0.516 98 D N -1.179 119.253 120.400 0.053 0.000 2.123 98 D HA -0.332 nan 4.640 nan 0.000 0.196 98 D C 1.891 178.169 176.300 -0.036 0.000 0.992 98 D CA 3.128 57.116 54.000 -0.020 0.000 0.833 98 D CB -0.629 40.198 40.800 0.045 0.000 0.954 98 D HN 0.128 8.586 8.370 0.147 0.000 0.455 99 F N 0.278 120.203 119.950 -0.043 0.000 2.095 99 F HA -0.462 nan 4.527 nan 0.000 0.298 99 F C 1.387 177.149 175.800 -0.063 0.000 1.104 99 F CA 3.806 61.785 58.000 -0.036 0.000 1.232 99 F CB 0.165 39.160 39.000 -0.008 0.000 0.987 99 F HN -0.256 8.169 8.300 0.227 0.011 0.475 100 N N -1.565 117.120 118.700 -0.025 0.000 2.188 100 N HA -0.274 nan 4.740 nan 0.000 0.184 100 N C 2.546 177.910 175.510 -0.243 0.000 1.018 100 N CA 3.064 56.054 53.050 -0.101 0.000 0.858 100 N CB -0.580 37.910 38.487 0.006 0.000 0.989 100 N HN -0.069 8.386 8.380 0.124 0.000 0.426 101 T N 3.893 118.257 114.554 -0.317 0.000 2.746 101 T HA -0.294 nan 4.350 nan 0.000 0.267 101 T C 1.975 176.530 174.700 -0.241 0.000 1.039 101 T CA 5.059 66.982 62.100 -0.294 0.000 1.142 101 T CB -0.507 68.174 68.868 -0.311 0.000 0.866 101 T HN 0.294 8.325 8.240 -0.349 0.000 0.444 102 K N 1.343 121.585 120.400 -0.263 0.000 2.097 102 K HA -0.155 nan 4.320 nan 0.000 0.205 102 K C 2.293 178.714 176.600 -0.299 0.000 1.050 102 K CA 2.335 58.470 56.287 -0.252 0.000 0.938 102 K CB -0.674 31.670 32.500 -0.260 0.000 0.718 102 K HN -0.038 8.047 8.250 -0.275 0.000 0.442 103 L N 0.294 121.261 121.223 -0.427 0.000 2.046 103 L HA -0.308 nan 4.340 nan 0.000 0.208 103 L C 1.348 178.095 176.870 -0.205 0.000 1.077 103 L CA 2.793 57.423 54.840 -0.351 0.000 0.747 103 L CB -0.376 41.444 42.059 -0.398 0.000 0.896 103 L HN 0.205 8.047 8.230 -0.495 0.091 0.432 104 R N -1.007 119.375 120.500 -0.196 0.000 2.080 104 R HA -0.507 nan 4.340 nan 0.000 0.236 104 R C 2.057 178.231 176.300 -0.209 0.000 1.137 104 R CA 4.132 60.133 56.100 -0.165 0.000 0.943 104 R CB -0.375 29.832 30.300 -0.155 0.000 0.846 104 R HN 0.355 8.493 8.270 -0.220 0.000 0.431 105 N N -0.492 118.057 118.700 -0.252 0.000 2.069 105 N HA -0.379 nan 4.740 nan 0.000 0.191 105 N C 2.093 177.358 175.510 -0.409 0.000 1.031 105 N CA 2.842 55.656 53.050 -0.393 0.000 0.852 105 N CB -0.188 38.119 38.487 -0.301 0.000 1.018 105 N HN -0.241 8.002 8.380 -0.227 0.000 0.423 106 A N 0.591 123.332 122.820 -0.133 0.000 1.873 106 A HA -0.344 nan 4.320 nan 0.000 0.218 106 A C 2.033 179.618 177.584 0.001 0.000 1.193 106 A CA 3.139 55.195 52.037 0.031 0.000 0.629 106 A CB -0.742 18.255 19.000 -0.005 0.000 0.826 106 A HN -0.031 8.028 8.150 -0.151 0.000 0.447 107 R N -2.501 117.960 120.500 -0.065 0.000 2.096 107 R HA -0.376 nan 4.340 nan 0.000 0.235 107 R C 2.233 178.496 176.300 -0.061 0.000 1.127 107 R CA 3.389 59.461 56.100 -0.046 0.000 0.968 107 R CB -0.157 30.110 30.300 -0.056 0.000 0.861 107 R HN -0.111 8.098 8.270 -0.101 0.000 0.440 108 K N 0.048 120.353 120.400 -0.157 0.000 2.057 108 K HA -0.269 nan 4.320 nan 0.000 0.207 108 K C 2.865 179.403 176.600 -0.103 0.000 1.049 108 K CA 3.344 59.517 56.287 -0.191 0.000 0.931 108 K CB -0.227 32.070 32.500 -0.339 0.000 0.714 108 K HN -0.101 7.950 8.250 -0.211 0.072 0.440 109 F N -0.841 119.091 119.950 -0.030 0.000 2.146 109 F HA -0.250 nan 4.527 nan 0.000 0.298 109 F C 2.057 177.846 175.800 -0.020 0.000 1.096 109 F CA 2.790 60.775 58.000 -0.025 0.000 1.275 109 F CB -0.409 38.574 39.000 -0.029 0.000 1.008 109 F HN -0.218 7.925 8.300 -0.263 0.000 0.480 110 L N -1.929 119.399 121.223 0.174 0.000 2.056 110 L HA -0.378 nan 4.340 nan 0.000 0.207 110 L C 2.936 179.841 176.870 0.059 0.000 1.078 110 L CA 3.398 58.294 54.840 0.093 0.000 0.749 110 L CB -0.453 41.644 42.059 0.063 0.000 0.901 110 L HN -0.122 8.202 8.230 0.156 0.000 0.433 111 E N -0.447 119.778 120.200 0.041 0.000 2.153 111 E HA -0.261 nan 4.350 nan 0.000 0.194 111 E C 1.578 178.197 176.600 0.031 0.000 0.988 111 E CA 2.424 58.837 56.400 0.023 0.000 0.811 111 E CB -0.558 29.143 29.700 0.002 0.000 0.746 111 E HN 0.018 8.399 8.360 0.034 0.000 0.466 112 K N -4.277 116.156 120.400 0.054 0.000 2.486 112 K HA -0.003 nan 4.320 nan 0.000 0.194 112 K C 0.496 177.127 176.600 0.051 0.000 1.033 112 K CA -0.871 55.451 56.287 0.059 0.000 1.004 112 K CB -0.469 32.088 32.500 0.095 0.000 0.798 112 K HN -0.547 7.620 8.250 0.073 0.127 0.495 113 G N -1.481 107.348 108.800 0.049 0.000 2.176 113 G HA2 -0.382 nan 3.960 nan 0.000 0.232 113 G HA3 -0.382 nan 3.960 nan 0.000 0.232 113 G C -0.663 174.253 174.900 0.027 0.000 0.986 113 G CA -0.157 44.962 45.100 0.032 0.000 0.643 113 G HN -0.325 7.784 8.290 0.053 0.213 0.522 114 D N 1.092 121.517 120.400 0.041 0.000 2.193 114 D HA 0.226 nan 4.640 nan 0.000 0.249 114 D C -0.465 175.837 176.300 0.002 0.000 1.034 114 D CA -0.343 53.659 54.000 0.004 0.000 0.902 114 D CB 1.717 42.498 40.800 -0.031 0.000 1.182 114 D HN -0.380 7.974 8.370 0.074 0.060 0.436 115 K N -0.029 120.353 120.400 -0.030 0.000 2.126 115 K HA 0.278 nan 4.320 nan 0.000 0.257 115 K C -0.798 175.774 176.600 -0.047 0.000 1.007 115 K CA -0.211 56.064 56.287 -0.020 0.000 0.928 115 K CB 1.620 34.109 32.500 -0.019 0.000 1.013 115 K HN 0.335 8.557 8.250 -0.047 0.000 0.473 116 V N 0.872 120.780 119.914 -0.009 0.000 2.483 116 V HA 0.459 nan 4.120 nan 0.000 0.297 116 V C -1.717 174.383 176.094 0.010 0.000 1.027 116 V CA -1.175 61.119 62.300 -0.009 0.000 0.855 116 V CB 2.125 33.985 31.823 0.062 0.000 0.995 116 V HN 0.735 8.932 8.190 0.012 0.000 0.424 117 K N 7.700 128.091 120.400 -0.015 0.000 2.316 117 K HA 0.589 nan 4.320 nan 0.000 0.267 117 K C -1.890 174.728 176.600 0.031 0.000 1.025 117 K CA -1.992 54.311 56.287 0.025 0.000 0.896 117 K CB 2.489 34.968 32.500 -0.036 0.000 1.124 117 K HN 1.039 9.252 8.250 -0.062 0.000 0.451 118 A N 7.849 130.712 122.820 0.072 0.000 2.269 118 A HA 0.673 nan 4.320 nan 0.000 0.302 118 A C -1.752 175.873 177.584 0.069 0.000 1.266 118 A CA -1.159 50.908 52.037 0.051 0.000 0.894 118 A CB 1.161 20.188 19.000 0.046 0.000 1.147 118 A HN 0.780 8.990 8.150 0.101 0.000 0.537 119 T N 6.245 120.811 114.554 0.021 0.000 2.863 119 T HA 0.727 nan 4.350 nan 0.000 0.285 119 T C -1.708 172.940 174.700 -0.086 0.000 1.009 119 T CA -0.720 61.380 62.100 0.001 0.000 0.989 119 T CB 2.247 71.102 68.868 -0.023 0.000 1.004 119 T HN 0.819 9.058 8.240 -0.001 0.000 0.455 120 I N 4.129 124.589 120.570 -0.184 0.000 2.382 120 I HA 0.446 nan 4.170 nan 0.000 0.286 120 I C -1.986 173.785 176.117 -0.577 0.000 1.002 120 I CA -0.787 60.276 61.300 -0.394 0.000 1.135 120 I CB 2.373 40.042 38.000 -0.551 0.000 1.288 120 I HN 0.786 8.910 8.210 -0.144 0.000 0.448 121 R N 7.738 127.992 120.500 -0.410 0.000 2.198 121 R HA 0.310 nan 4.340 nan 0.000 0.339 121 R C -0.925 175.184 176.300 -0.318 0.000 1.020 121 R CA -1.216 54.697 56.100 -0.311 0.000 0.864 121 R CB 1.183 31.401 30.300 -0.135 0.000 1.105 121 R HN 0.481 8.572 8.270 -0.299 0.000 0.463 122 F N 8.226 128.107 119.950 -0.114 0.000 2.456 122 F HA -0.074 nan 4.527 nan 0.000 0.358 122 F C -0.392 175.350 175.800 -0.097 0.000 1.095 122 F CA 0.280 58.138 58.000 -0.238 0.000 1.216 122 F CB 0.542 39.338 39.000 -0.341 0.000 1.125 122 F HN 0.276 8.443 8.300 -0.222 0.000 0.549 123 K N 2.833 123.326 120.400 0.155 0.000 2.185 123 K HA 0.169 nan 4.320 nan 0.000 0.269 123 K C 0.528 177.292 176.600 0.274 0.000 0.987 123 K CA -1.047 55.341 56.287 0.168 0.000 0.865 123 K CB 0.408 32.980 32.500 0.120 0.000 1.090 123 K HN 0.219 8.544 8.250 0.126 0.000 0.450 124 G N 3.715 112.633 108.800 0.197 0.000 2.750 124 G HA2 -0.393 nan 3.960 nan 0.000 0.228 124 G HA3 -0.393 nan 3.960 nan 0.000 0.228 124 G C -0.728 174.290 174.900 0.195 0.000 1.367 124 G CA -0.133 45.068 45.100 0.168 0.000 0.871 124 G HN 0.140 8.517 8.290 0.145 0.000 0.560 125 R N -0.652 119.881 120.500 0.055 0.000 2.903 125 R HA 0.229 nan 4.340 nan 0.000 0.363 125 R C -0.731 175.455 176.300 -0.189 0.000 1.161 125 R CA -1.866 54.226 56.100 -0.013 0.000 1.109 125 R CB -0.625 29.672 30.300 -0.005 0.000 1.399 125 R HN 0.201 8.486 8.270 0.025 0.000 0.587 126 A N 1.671 124.192 122.820 -0.499 0.000 2.531 126 A HA -0.033 nan 4.320 nan 0.000 0.236 126 A C 1.329 178.663 177.584 -0.417 0.000 1.062 126 A CA 0.251 51.944 52.037 -0.573 0.000 0.760 126 A CB 0.393 18.856 19.000 -0.895 0.000 0.995 126 A HN 0.080 7.869 8.150 -0.602 0.000 0.501 127 I N -2.608 117.817 120.570 -0.242 0.000 2.916 127 I HA -0.171 nan 4.170 nan 0.000 0.267 127 I C -0.154 175.877 176.117 -0.144 0.000 1.263 127 I CA 1.850 63.058 61.300 -0.154 0.000 1.471 127 I CB -0.223 37.717 38.000 -0.100 0.000 1.089 127 I HN 0.207 8.293 8.210 -0.206 0.000 0.468 128 T N -0.581 113.865 114.554 -0.180 0.000 3.044 128 T HA 0.310 nan 4.350 nan 0.000 0.260 128 T C 0.698 175.355 174.700 -0.071 0.000 1.019 128 T CA -0.235 61.803 62.100 -0.104 0.000 0.921 128 T CB -0.511 68.313 68.868 -0.073 0.000 1.053 128 T HN -0.242 7.768 8.240 -0.257 0.076 0.533 129 H N 2.851 121.778 119.070 -0.238 0.000 2.319 129 H HA -0.373 nan 4.556 nan 0.000 0.299 129 H C 1.617 176.654 175.328 -0.485 0.000 1.092 129 H CA 3.678 59.433 56.048 -0.488 0.000 1.302 129 H CB 0.162 29.399 29.762 -0.876 0.000 1.373 129 H HN -0.568 7.501 8.280 -0.256 0.058 0.497 130 K N -1.719 118.552 120.400 -0.215 0.000 2.097 130 K HA -0.341 nan 4.320 nan 0.000 0.206 130 K C 2.529 179.133 176.600 0.007 0.000 1.049 130 K CA 3.394 59.627 56.287 -0.089 0.000 0.933 130 K CB -0.503 31.962 32.500 -0.059 0.000 0.717 130 K HN 0.358 8.501 8.250 -0.178 0.000 0.442 131 E N -1.633 118.564 120.200 -0.005 0.000 2.072 131 E HA -0.270 nan 4.350 nan 0.000 0.191 131 E C 2.526 179.156 176.600 0.049 0.000 0.985 131 E CA 3.416 59.826 56.400 0.016 0.000 0.801 131 E CB -0.257 29.442 29.700 -0.001 0.000 0.750 131 E HN -0.596 7.723 8.360 -0.034 0.020 0.452 132 I N -3.653 116.962 120.570 0.075 0.000 2.716 132 I HA -0.027 nan 4.170 nan 0.000 0.259 132 I C 1.748 177.966 176.117 0.168 0.000 1.172 132 I CA 2.658 64.023 61.300 0.109 0.000 1.478 132 I CB -0.337 37.740 38.000 0.128 0.000 1.104 132 I HN -0.132 8.114 8.210 0.059 0.000 0.439 133 G N -0.063 108.900 108.800 0.271 0.000 2.422 133 G HA2 -0.400 nan 3.960 nan 0.000 0.218 133 G HA3 -0.400 nan 3.960 nan 0.000 0.218 133 G C 0.560 175.571 174.900 0.184 0.000 1.146 133 G CA 2.248 47.558 45.100 0.350 0.000 0.769 133 G HN 0.376 8.810 8.290 0.240 0.000 0.547 134 Q N 1.628 121.511 119.800 0.138 0.000 2.050 134 Q HA -0.267 nan 4.340 nan 0.000 0.202 134 Q C 2.428 178.465 176.000 0.062 0.000 0.980 134 Q CA 3.225 59.075 55.803 0.077 0.000 0.840 134 Q CB -0.260 28.508 28.738 0.050 0.000 0.898 134 Q HN -0.417 7.939 8.270 0.144 0.000 0.424 135 R N -1.350 119.185 120.500 0.058 0.000 2.092 135 R HA -0.214 nan 4.340 nan 0.000 0.231 135 R C 2.821 179.141 176.300 0.034 0.000 1.119 135 R CA 2.256 58.376 56.100 0.033 0.000 0.970 135 R CB -0.481 29.829 30.300 0.018 0.000 0.864 135 R HN -0.291 7.957 8.270 0.066 0.061 0.440 136 V N 0.907 120.860 119.914 0.066 0.000 2.358 136 V HA -0.308 nan 4.120 nan 0.000 0.246 136 V C 2.051 178.247 176.094 0.169 0.000 1.047 136 V CA 4.482 66.843 62.300 0.102 0.000 1.035 136 V CB -0.724 31.182 31.823 0.138 0.000 0.658 136 V HN 0.111 8.352 8.190 0.086 0.000 0.452 137 L N -1.880 119.417 121.223 0.123 0.000 2.109 137 L HA -0.422 nan 4.340 nan 0.000 0.207 137 L C 1.996 178.922 176.870 0.093 0.000 1.086 137 L CA 3.220 58.124 54.840 0.107 0.000 0.760 137 L CB -0.828 41.270 42.059 0.065 0.000 0.910 137 L HN -0.086 8.207 8.230 0.105 0.000 0.437 138 D N -0.846 119.596 120.400 0.070 0.000 2.144 138 D HA -0.258 nan 4.640 nan 0.000 0.199 138 D C 2.458 178.800 176.300 0.070 0.000 0.984 138 D CA 3.707 57.739 54.000 0.053 0.000 0.834 138 D CB -0.607 40.212 40.800 0.032 0.000 0.955 138 D HN 0.207 8.616 8.370 0.064 0.000 0.465 139 R N -0.113 120.437 120.500 0.082 0.000 2.081 139 R HA -0.257 nan 4.340 nan 0.000 0.235 139 R C 2.358 178.812 176.300 0.258 0.000 1.131 139 R CA 3.019 59.179 56.100 0.101 0.000 0.960 139 R CB -0.039 30.229 30.300 -0.053 0.000 0.856 139 R HN -0.664 7.636 8.270 0.075 0.015 0.436 140 L N -1.100 120.319 121.223 0.327 0.000 2.017 140 L HA -0.278 nan 4.340 nan 0.000 0.208 140 L C 1.692 178.632 176.870 0.117 0.000 1.073 140 L CA 2.969 57.947 54.840 0.230 0.000 0.745 140 L CB -0.307 41.831 42.059 0.132 0.000 0.894 140 L HN -0.449 7.877 8.230 0.293 0.080 0.432 141 S N -2.024 113.733 115.700 0.094 0.000 2.356 141 S HA -0.343 nan 4.470 nan 0.000 0.223 141 S C 2.660 177.293 174.600 0.055 0.000 1.032 141 S CA 3.324 61.560 58.200 0.060 0.000 1.005 141 S CB -0.209 63.019 63.200 0.046 0.000 0.867 141 S HN 0.051 8.424 8.310 0.105 0.000 0.449 142 E N 1.061 121.298 120.200 0.061 0.000 2.106 142 E HA -0.210 nan 4.350 nan 0.000 0.192 142 E C 2.267 178.902 176.600 0.058 0.000 0.984 142 E CA 2.498 58.929 56.400 0.051 0.000 0.806 142 E CB 0.153 29.880 29.700 0.044 0.000 0.750 142 E HN -0.294 8.108 8.360 0.071 0.000 0.458 143 A N -1.494 121.377 122.820 0.085 0.000 2.121 143 A HA -0.096 nan 4.320 nan 0.000 0.218 143 A C 0.688 178.303 177.584 0.051 0.000 1.154 143 A CA 2.452 54.539 52.037 0.084 0.000 0.679 143 A CB -0.197 18.888 19.000 0.141 0.000 0.795 143 A HN -0.123 8.093 8.150 0.111 0.000 0.458 144 C N -4.522 114.804 119.300 0.043 0.000 3.183 144 C HA 0.255 nan 4.460 nan 0.000 0.285 144 C C 0.726 175.732 174.990 0.026 0.000 1.313 144 C CA -0.917 58.118 59.018 0.028 0.000 1.711 144 C CB -1.596 26.160 27.740 0.026 0.000 2.135 144 C HN -0.583 7.512 8.230 0.052 0.166 0.651 145 A N 1.048 123.885 122.820 0.028 0.000 2.024 145 A HA -0.361 nan 4.320 nan 0.000 0.220 145 A C 0.855 178.450 177.584 0.019 0.000 1.164 145 A CA 3.710 55.761 52.037 0.023 0.000 0.643 145 A CB -0.564 18.450 19.000 0.023 0.000 0.806 145 A HN -0.554 7.448 8.150 0.033 0.168 0.451 146 D N -3.127 117.284 120.400 0.018 0.000 2.219 146 D HA -0.258 nan 4.640 nan 0.000 0.205 146 D C 0.796 177.104 176.300 0.013 0.000 0.970 146 D CA 2.254 56.263 54.000 0.014 0.000 0.851 146 D CB -0.365 40.443 40.800 0.013 0.000 0.943 146 D HN 0.324 8.677 8.370 0.020 0.030 0.488 147 I N -8.745 111.834 120.570 0.015 0.000 4.240 147 I HA 0.434 nan 4.170 nan 0.000 0.331 147 I C -1.377 174.750 176.117 0.018 0.000 1.381 147 I CA -0.769 60.540 61.300 0.015 0.000 1.136 147 I CB 1.611 39.619 38.000 0.013 0.000 1.137 147 I HN -0.631 7.462 8.210 0.016 0.126 0.411 148 A N -0.307 122.525 122.820 0.020 0.000 2.469 148 A HA 0.777 nan 4.320 nan 0.000 0.299 148 A C -2.115 175.481 177.584 0.020 0.000 1.098 148 A CA -1.551 50.499 52.037 0.022 0.000 0.737 148 A CB 3.059 22.076 19.000 0.027 0.000 1.312 148 A HN -0.328 7.833 8.150 0.019 0.000 0.414 149 V N -3.697 116.229 119.914 0.020 0.000 2.769 149 V HA 0.553 nan 4.120 nan 0.000 0.312 149 V C -1.046 175.060 176.094 0.020 0.000 1.058 149 V CA -1.976 60.335 62.300 0.018 0.000 0.952 149 V CB 2.651 34.483 31.823 0.015 0.000 1.019 149 V HN 0.938 9.033 8.190 0.021 0.108 0.445 150 V N 3.467 123.392 119.914 0.018 0.000 2.427 150 V HA 0.031 nan 4.120 nan 0.000 0.268 150 V C -0.185 175.918 176.094 0.016 0.000 1.046 150 V CA 0.994 63.304 62.300 0.017 0.000 0.970 150 V CB -1.180 30.649 31.823 0.011 0.000 1.001 150 V HN 0.234 8.433 8.190 0.015 0.000 0.476 151 E N 7.803 128.018 120.200 0.024 0.000 2.140 151 E HA -0.020 nan 4.350 nan 0.000 0.191 151 E C 0.045 176.662 176.600 0.028 0.000 0.973 151 E CA 1.109 57.526 56.400 0.027 0.000 0.829 151 E CB 1.420 31.141 29.700 0.035 0.000 0.781 151 E HN 0.346 8.724 8.360 0.030 0.000 0.466 152 T N 2.614 117.186 114.554 0.031 0.000 2.985 152 T HA 0.284 nan 4.350 nan 0.000 0.315 152 T C -1.799 172.867 174.700 -0.057 0.000 1.001 152 T CA -0.521 61.580 62.100 0.003 0.000 1.016 152 T CB 1.485 70.396 68.868 0.072 0.000 0.993 152 T HN -0.552 7.710 8.240 0.037 0.000 0.454 153 A N 6.780 129.558 122.820 -0.070 0.000 2.406 153 A HA 0.263 nan 4.320 nan 0.000 0.243 153 A C -2.017 175.475 177.584 -0.154 0.000 1.082 153 A CA -1.818 50.172 52.037 -0.079 0.000 0.786 153 A CB -0.943 18.026 19.000 -0.052 0.000 1.029 153 A HN 0.125 8.244 8.150 -0.052 0.000 0.495 154 P HA -0.106 nan 4.420 nan 0.000 0.261 154 P C -1.609 175.568 177.300 -0.206 0.000 1.173 154 P CA 0.612 63.617 63.100 -0.158 0.000 0.760 154 P CB 0.013 31.680 31.700 -0.056 0.000 0.783 155 K N 0.691 120.886 120.400 -0.342 0.000 2.551 155 K HA 0.207 nan 4.320 nan 0.000 0.269 155 K C -1.550 174.927 176.600 -0.205 0.000 0.949 155 K CA -1.373 54.741 56.287 -0.289 0.000 0.849 155 K CB 3.009 35.288 32.500 -0.368 0.000 1.411 155 K HN 0.394 8.361 8.250 -0.472 0.000 0.432 156 M N 1.320 120.902 119.600 -0.030 0.000 2.274 156 M HA 0.367 nan 4.480 nan 0.000 0.344 156 M C -0.540 175.857 176.300 0.162 0.000 1.161 156 M CA -0.190 55.167 55.300 0.096 0.000 1.126 156 M CB 0.136 32.794 32.600 0.096 0.000 1.522 156 M HN 0.152 8.423 8.290 -0.032 0.000 0.461 157 D N 2.263 122.798 120.400 0.226 0.000 2.621 157 D HA 0.183 nan 4.640 nan 0.000 0.274 157 D C 0.299 176.678 176.300 0.132 0.000 1.215 157 D CA -0.554 53.576 54.000 0.217 0.000 0.810 157 D CB 0.791 41.775 40.800 0.307 0.000 1.248 157 D HN 0.281 8.686 8.370 0.212 0.093 0.517 158 G N 3.921 112.787 108.800 0.110 0.000 2.652 158 G HA2 -0.330 nan 3.960 nan 0.000 0.278 158 G HA3 -0.330 nan 3.960 nan 0.000 0.278 158 G C 0.035 175.006 174.900 0.117 0.000 1.263 158 G CA 0.304 45.458 45.100 0.090 0.000 0.966 158 G HN 0.032 8.386 8.290 0.108 0.000 0.544 159 R N 4.046 124.615 120.500 0.116 0.000 2.552 159 R HA 0.350 nan 4.340 nan 0.000 0.314 159 R C -1.743 174.657 176.300 0.167 0.000 1.041 159 R CA -1.614 54.584 56.100 0.164 0.000 1.076 159 R CB -0.002 30.371 30.300 0.122 0.000 1.290 159 R HN 0.239 8.560 8.270 0.086 0.000 0.563 160 N N -1.452 117.330 118.700 0.137 0.000 2.265 160 N HA 0.630 nan 4.740 nan 0.000 0.300 160 N C -2.576 173.016 175.510 0.137 0.000 1.148 160 N CA -0.727 52.347 53.050 0.041 0.000 0.772 160 N CB 3.773 42.281 38.487 0.035 0.000 1.434 160 N HN -0.797 7.579 8.380 0.155 0.097 0.481 161 M N 1.090 120.707 119.600 0.028 0.000 2.393 161 M HA 0.825 nan 4.480 nan 0.000 0.316 161 M C -2.652 173.725 176.300 0.128 0.000 1.087 161 M CA -0.857 54.508 55.300 0.109 0.000 0.937 161 M CB 3.400 36.099 32.600 0.164 0.000 1.668 161 M HN 0.468 8.651 8.290 -0.178 0.000 0.438 162 F N 1.201 121.145 119.950 -0.010 0.000 2.629 162 F HA 1.073 nan 4.527 nan 0.000 0.316 162 F C -3.262 172.538 175.800 -0.000 0.000 1.081 162 F CA -2.648 55.340 58.000 -0.020 0.000 0.954 162 F CB 3.457 42.440 39.000 -0.029 0.000 1.337 162 F HN 0.876 9.057 8.300 -0.199 0.000 0.474 163 L N -0.725 120.574 121.223 0.126 0.000 2.422 163 L HA 0.723 nan 4.340 nan 0.000 0.264 163 L C -2.453 174.520 176.870 0.172 0.000 0.984 163 L CA -1.157 53.707 54.840 0.039 0.000 0.819 163 L CB 4.378 46.453 42.059 0.025 0.000 1.330 163 L HN 0.114 8.507 8.230 0.272 0.000 0.410 164 V N 4.854 124.851 119.914 0.138 0.000 2.448 164 V HA 0.651 nan 4.120 nan 0.000 0.295 164 V C -1.268 174.865 176.094 0.065 0.000 1.025 164 V CA -1.401 60.971 62.300 0.120 0.000 0.859 164 V CB 1.427 33.336 31.823 0.143 0.000 0.988 164 V HN 0.464 8.698 8.190 0.073 0.000 0.431 165 L N 6.096 127.350 121.223 0.051 0.000 2.317 165 L HA 0.844 nan 4.340 nan 0.000 0.281 165 L C -1.854 175.035 176.870 0.032 0.000 1.024 165 L CA -1.397 53.466 54.840 0.039 0.000 0.810 165 L CB 2.459 44.542 42.059 0.040 0.000 1.240 165 L HN 1.021 9.170 8.230 0.051 0.111 0.427 166 A N 1.829 124.666 122.820 0.027 0.000 2.355 166 A HA 0.782 nan 4.320 nan 0.000 0.324 166 A C -3.154 174.444 177.584 0.023 0.000 1.117 166 A CA -3.498 48.552 52.037 0.022 0.000 0.785 166 A CB 1.342 20.353 19.000 0.018 0.000 1.254 166 A HN 0.962 9.128 8.150 0.027 0.000 0.453 167 P HA -0.028 nan 4.420 nan 0.000 0.268 167 P C -1.076 176.234 177.300 0.017 0.000 1.205 167 P CA -0.163 62.950 63.100 0.022 0.000 0.771 167 P CB 0.264 31.978 31.700 0.023 0.000 0.858 168 K N 3.372 123.782 120.400 0.016 0.000 2.063 168 K HA -0.353 nan 4.320 nan 0.000 0.208 168 K C 0.359 176.966 176.600 0.011 0.000 1.048 168 K CA 2.208 58.503 56.287 0.013 0.000 0.928 168 K CB 0.355 32.862 32.500 0.013 0.000 0.713 168 K HN 0.316 8.486 8.250 0.017 0.091 0.442 169 N N -3.252 115.455 118.700 0.012 0.000 2.405 169 N HA 0.173 nan 4.740 nan 0.000 0.285 169 N C -2.105 173.411 175.510 0.011 0.000 1.262 169 N CA -0.326 52.730 53.050 0.010 0.000 0.773 169 N CB 2.398 40.890 38.487 0.009 0.000 1.490 169 N HN -0.240 8.148 8.380 0.013 0.000 0.486 170 D N 0.000 120.405 120.400 0.009 0.000 6.856 170 D HA 0.000 nan 4.640 nan 0.000 0.175 170 D CA 0.000 54.006 54.000 0.009 0.000 0.868 170 D CB 0.000 40.806 40.800 0.009 0.000 0.688 170 D HN 0.000 8.375 8.370 0.008 0.000 0.683