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 3hox_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.903 176.870 0.055 0.000 1.165 69 L CA 0.000 54.870 54.840 0.049 0.000 0.813 69 L CB 0.000 42.087 42.059 0.046 0.000 0.961 70 K N 0.926 121.382 120.400 0.093 0.000 3.274 70 K HA -0.230 4.090 4.320 -0.000 0.000 0.300 70 K C 0.475 177.088 176.600 0.023 0.000 1.230 70 K CA 1.648 57.997 56.287 0.104 0.000 0.884 70 K CB -1.711 30.842 32.500 0.089 0.000 1.242 70 K HN 0.654 nan 8.250 nan 0.000 0.467 71 E N 0.420 120.625 120.200 0.008 0.000 2.481 71 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 71 E C 1.283 177.849 176.600 -0.058 0.000 1.027 71 E CA 0.099 56.483 56.400 -0.026 0.000 0.900 71 E CB 0.175 29.871 29.700 -0.008 0.000 0.993 71 E HN 0.435 nan 8.360 nan 0.000 0.482 72 K N 0.449 120.821 120.400 -0.047 0.000 2.374 72 K HA 0.333 4.653 4.320 -0.000 0.000 0.196 72 K C 0.520 176.869 176.600 -0.418 0.000 1.023 72 K CA -0.094 56.140 56.287 -0.087 0.000 1.103 72 K CB 0.695 33.244 32.500 0.082 0.000 0.848 72 K HN -0.063 nan 8.250 nan 0.000 0.528 73 A N 2.462 124.981 122.820 -0.502 0.000 2.310 73 A HA 0.411 4.731 4.320 -0.000 0.000 0.300 73 A C -0.103 177.136 177.584 -0.576 0.000 1.269 73 A CA -0.660 50.776 52.037 -1.002 0.000 0.909 73 A CB -0.155 18.585 19.000 -0.433 0.000 1.144 73 A HN 0.271 nan 8.150 nan 0.000 0.540 74 I N 4.985 125.195 120.570 -0.600 0.000 2.441 74 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 74 I C -1.579 174.383 176.117 -0.257 0.000 1.049 74 I CA -1.748 59.361 61.300 -0.319 0.000 1.381 74 I CB 1.222 39.078 38.000 -0.240 0.000 1.409 74 I HN 0.520 nan 8.210 nan 0.000 0.523 75 P HA -0.017 nan 4.420 nan 0.000 0.265 75 P C 0.092 177.286 177.300 -0.177 0.000 1.193 75 P CA -0.216 62.791 63.100 -0.155 0.000 0.765 75 P CB 0.896 32.526 31.700 -0.117 0.000 0.823 76 K N 1.575 121.861 120.400 -0.189 0.000 2.228 76 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 76 K C 0.623 177.082 176.600 -0.236 0.000 1.045 76 K CA 1.649 57.783 56.287 -0.255 0.000 0.931 76 K CB -0.469 31.901 32.500 -0.216 0.000 0.727 76 K HN 0.644 nan 8.250 nan 0.000 0.458 77 D N -1.066 119.239 120.400 -0.160 0.000 2.177 77 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 77 D C -0.251 175.987 176.300 -0.104 0.000 1.063 77 D CA -0.088 53.840 54.000 -0.121 0.000 0.867 77 D CB 1.154 41.901 40.800 -0.089 0.000 1.168 77 D HN 0.210 nan 8.370 nan 0.000 0.445 78 Q N -0.167 119.587 119.800 -0.077 0.000 2.774 78 Q HA -0.162 4.178 4.340 -0.000 0.000 0.158 78 Q C -0.258 175.725 176.000 -0.029 0.000 0.572 78 Q CA 0.329 56.103 55.803 -0.049 0.000 1.234 78 Q CB -0.778 27.924 28.738 -0.060 0.000 0.906 78 Q HN 0.550 nan 8.270 nan 0.000 1.125 79 R N -0.208 120.263 120.500 -0.049 0.000 2.734 79 R HA 0.370 4.710 4.340 -0.000 0.000 0.266 79 R C 0.904 177.291 176.300 0.145 0.000 1.044 79 R CA 1.045 57.171 56.100 0.042 0.000 1.128 79 R CB 0.304 30.589 30.300 -0.025 0.000 1.010 79 R HN 0.304 nan 8.270 nan 0.000 0.461 80 A N 0.392 123.337 122.820 0.208 0.000 2.474 80 A HA 0.100 4.420 4.320 -0.000 0.000 0.221 80 A C 0.155 177.858 177.584 0.198 0.000 1.298 80 A CA -0.118 52.027 52.037 0.181 0.000 1.008 80 A CB 0.009 19.071 19.000 0.103 0.000 1.217 80 A HN 0.753 nan 8.150 nan 0.000 0.553 81 T N 0.323 115.022 114.554 0.242 0.000 2.946 81 T HA 0.301 4.651 4.350 -0.000 0.000 0.311 81 T C 0.473 175.147 174.700 -0.045 0.000 1.063 81 T CA 0.419 62.574 62.100 0.092 0.000 1.139 81 T CB -0.193 68.715 68.868 0.067 0.000 0.994 81 T HN 0.232 nan 8.240 nan 0.000 0.547 82 T N 5.788 120.294 114.554 -0.080 0.000 2.828 82 T HA 0.005 4.355 4.350 -0.000 0.000 0.282 82 T C -1.222 173.335 174.700 -0.238 0.000 1.031 82 T CA -0.341 61.719 62.100 -0.066 0.000 1.136 82 T CB 0.046 68.885 68.868 -0.048 0.000 1.057 82 T HN 0.559 nan 8.240 nan 0.000 0.499 83 P HA 0.018 nan 4.420 nan 0.000 0.222 83 P C -0.061 177.135 177.300 -0.174 0.000 1.153 83 P CA 0.886 63.949 63.100 -0.063 0.000 0.798 83 P CB 0.149 31.884 31.700 0.058 0.000 0.796 84 Y N -1.243 118.959 120.300 -0.162 0.000 2.282 84 Y HA 0.350 4.900 4.550 -0.000 0.000 0.335 84 Y C 1.121 176.918 175.900 -0.172 0.000 1.335 84 Y CA -1.120 56.908 58.100 -0.120 0.000 1.529 84 Y CB -0.173 38.240 38.460 -0.079 0.000 1.429 84 Y HN -0.232 nan 8.280 nan 0.000 0.563 85 M N 1.673 121.311 119.600 0.065 0.000 2.238 85 M HA 0.293 4.773 4.480 -0.000 0.000 0.350 85 M C -0.220 176.079 176.300 -0.002 0.000 1.138 85 M CA -0.693 54.601 55.300 -0.010 0.000 1.040 85 M CB 0.911 33.512 32.600 0.001 0.000 1.639 85 M HN 0.879 nan 8.290 nan 0.000 0.451 86 T N 1.655 116.202 114.554 -0.013 0.000 2.903 86 T HA 0.143 4.493 4.350 -0.000 0.000 0.314 86 T C 0.995 175.654 174.700 -0.067 0.000 1.078 86 T CA -0.068 62.032 62.100 -0.000 0.000 1.114 86 T CB 0.597 69.531 68.868 0.111 0.000 0.987 86 T HN 0.912 nan 8.240 nan 0.000 0.548 87 K N 1.012 121.289 120.400 -0.205 0.000 2.211 87 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 87 K C 1.376 177.735 176.600 -0.402 0.000 1.047 87 K CA 1.479 57.564 56.287 -0.337 0.000 0.935 87 K CB -0.587 31.635 32.500 -0.463 0.000 0.728 87 K HN 0.762 nan 8.250 nan 0.000 0.452 88 Y N 1.939 122.235 120.300 -0.007 0.000 2.114 88 Y HA -0.076 4.474 4.550 -0.000 0.000 0.284 88 Y C 2.422 178.322 175.900 0.000 0.000 1.119 88 Y CA 1.162 59.260 58.100 -0.004 0.000 1.108 88 Y CB -0.493 37.963 38.460 -0.006 0.000 0.995 88 Y HN 0.041 nan 8.280 nan 0.000 0.491 89 E N 0.510 120.799 120.200 0.149 0.000 2.103 89 E HA -0.396 3.954 4.350 -0.000 0.000 0.229 89 E C 2.219 178.849 176.600 0.050 0.000 1.061 89 E CA 2.447 58.898 56.400 0.085 0.000 0.916 89 E CB -0.419 29.313 29.700 0.053 0.000 0.806 89 E HN 0.475 nan 8.360 nan 0.000 0.489 90 R N 1.062 121.573 120.500 0.019 0.000 2.112 90 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 90 R C 2.363 178.671 176.300 0.012 0.000 1.137 90 R CA 1.985 58.092 56.100 0.011 0.000 0.944 90 R CB -0.831 29.464 30.300 -0.007 0.000 0.857 90 R HN 0.194 nan 8.270 nan 0.000 0.435 91 A N 1.321 124.139 122.820 -0.004 0.000 1.884 91 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 91 A C 2.368 179.970 177.584 0.031 0.000 1.197 91 A CA 2.165 54.205 52.037 0.005 0.000 0.637 91 A CB -0.716 18.282 19.000 -0.004 0.000 0.827 91 A HN 0.495 nan 8.150 nan 0.000 0.450 92 R N -0.540 119.991 120.500 0.052 0.000 2.148 92 R HA -0.020 4.320 4.340 -0.000 0.000 0.227 92 R C 1.553 177.881 176.300 0.047 0.000 1.103 92 R CA 1.548 57.681 56.100 0.055 0.000 0.983 92 R CB -0.628 29.715 30.300 0.072 0.000 0.874 92 R HN 0.484 nan 8.270 nan 0.000 0.451 93 I N -0.132 120.465 120.570 0.045 0.000 2.235 93 I HA -0.142 4.028 4.170 -0.000 0.000 0.241 93 I C 1.993 178.135 176.117 0.041 0.000 1.085 93 I CA 0.972 62.299 61.300 0.045 0.000 1.378 93 I CB -0.325 37.702 38.000 0.045 0.000 1.076 93 I HN 0.099 nan 8.210 nan 0.000 0.415 94 L N 0.165 121.408 121.223 0.034 0.000 1.997 94 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 94 L C 2.598 179.485 176.870 0.029 0.000 1.074 94 L CA 1.976 56.834 54.840 0.030 0.000 0.763 94 L CB -1.419 40.653 42.059 0.020 0.000 0.890 94 L HN 0.411 nan 8.230 nan 0.000 0.434 95 G N -1.274 107.542 108.800 0.027 0.000 2.480 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 95 G C 1.518 176.435 174.900 0.028 0.000 1.200 95 G CA 1.373 46.488 45.100 0.025 0.000 0.782 95 G HN 0.315 nan 8.290 nan 0.000 0.554 96 T N 0.634 115.208 114.554 0.033 0.000 2.597 96 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 96 T C 2.444 177.167 174.700 0.038 0.000 1.053 96 T CA 1.798 63.919 62.100 0.035 0.000 1.165 96 T CB -0.211 68.681 68.868 0.040 0.000 0.863 96 T HN 0.217 nan 8.240 nan 0.000 0.427 97 R N 1.375 121.903 120.500 0.046 0.000 2.127 97 R HA 0.026 4.366 4.340 -0.000 0.000 0.238 97 R C 2.282 178.607 176.300 0.041 0.000 1.134 97 R CA 1.613 57.747 56.100 0.055 0.000 0.975 97 R CB -0.969 29.371 30.300 0.067 0.000 0.865 97 R HN 0.431 nan 8.270 nan 0.000 0.447 98 A N 0.216 123.054 122.820 0.031 0.000 1.855 98 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 98 A C 1.985 179.578 177.584 0.016 0.000 1.191 98 A CA 1.309 53.359 52.037 0.020 0.000 0.613 98 A CB -0.824 18.186 19.000 0.017 0.000 0.829 98 A HN 0.331 nan 8.150 nan 0.000 0.442 99 L N 0.380 121.614 121.223 0.018 0.000 2.021 99 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 99 L C 2.484 179.363 176.870 0.014 0.000 1.074 99 L CA 2.636 57.485 54.840 0.015 0.000 0.760 99 L CB -1.037 41.033 42.059 0.017 0.000 0.889 99 L HN 0.568 nan 8.230 nan 0.000 0.433 100 Q N -0.701 119.112 119.800 0.021 0.000 2.050 100 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 100 Q C 2.355 178.359 176.000 0.007 0.000 0.980 100 Q CA 1.968 57.783 55.803 0.021 0.000 0.840 100 Q CB -0.266 28.495 28.738 0.039 0.000 0.898 100 Q HN 0.587 nan 8.270 nan 0.000 0.424 101 I N 1.356 121.929 120.570 0.004 0.000 2.286 101 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 101 I C 2.601 178.709 176.117 -0.015 0.000 1.115 101 I CA 1.397 62.688 61.300 -0.015 0.000 1.392 101 I CB -0.415 37.578 38.000 -0.012 0.000 1.065 101 I HN 0.246 nan 8.210 nan 0.000 0.418 102 S N 0.461 116.158 115.700 -0.005 0.000 2.481 102 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 102 S C 1.818 176.414 174.600 -0.006 0.000 0.996 102 S CA 0.577 58.774 58.200 -0.005 0.000 0.942 102 S CB -0.137 63.062 63.200 -0.001 0.000 0.768 102 S HN 0.326 nan 8.310 nan 0.000 0.520 103 M N 1.371 120.969 119.600 -0.004 0.000 2.618 103 M HA 0.224 4.704 4.480 -0.000 0.000 0.240 103 M C 0.177 176.472 176.300 -0.009 0.000 1.123 103 M CA 0.316 55.614 55.300 -0.003 0.000 1.060 103 M CB -1.049 31.552 32.600 0.003 0.000 1.535 103 M HN 0.368 nan 8.290 nan 0.000 0.507 104 N N 0.115 118.805 118.700 -0.017 0.000 2.921 104 N HA -0.097 4.643 4.740 -0.000 0.000 0.248 104 N C -0.254 175.234 175.510 -0.036 0.000 1.118 104 N CA 0.677 53.711 53.050 -0.026 0.000 0.740 104 N CB -0.942 37.533 38.487 -0.020 0.000 1.091 104 N HN 0.438 nan 8.380 nan 0.000 0.553 105 A N 0.930 123.727 122.820 -0.039 0.000 2.287 105 A HA 0.607 4.927 4.320 -0.000 0.000 0.273 105 A C -1.602 175.910 177.584 -0.120 0.000 1.091 105 A CA -0.753 51.254 52.037 -0.050 0.000 0.817 105 A CB 0.160 19.148 19.000 -0.019 0.000 1.069 105 A HN 0.098 nan 8.150 nan 0.000 0.492 106 P HA 0.247 nan 4.420 nan 0.000 0.268 106 P C -0.873 176.066 177.300 -0.601 0.000 1.205 106 P CA 0.092 62.978 63.100 -0.357 0.000 0.771 106 P CB 0.698 32.170 31.700 -0.381 0.000 0.858 107 V N 3.833 123.430 119.914 -0.528 0.000 2.435 107 V HA 0.202 4.322 4.120 -0.000 0.000 0.290 107 V C 0.776 176.541 176.094 -0.548 0.000 1.030 107 V CA -0.253 61.772 62.300 -0.459 0.000 0.881 107 V CB 0.827 32.533 31.823 -0.194 0.000 0.983 107 V HN 0.411 nan 8.190 nan 0.000 0.445 108 F N 3.107 123.062 119.950 0.007 0.000 2.664 108 F HA 0.336 4.863 4.527 -0.000 0.000 0.301 108 F C 0.453 176.257 175.800 0.006 0.000 1.126 108 F CA 0.014 58.018 58.000 0.007 0.000 1.373 108 F CB 0.309 39.314 39.000 0.008 0.000 1.042 108 F HN 0.251 nan 8.300 nan 0.000 0.535 109 V N -1.620 118.343 119.914 0.080 0.000 3.160 109 V HA 0.249 4.369 4.120 -0.000 0.000 0.310 109 V C -0.645 175.462 176.094 0.021 0.000 1.181 109 V CA -1.409 60.929 62.300 0.062 0.000 1.047 109 V CB 2.226 34.083 31.823 0.057 0.000 1.068 109 V HN -0.181 nan 8.190 nan 0.000 0.441 110 D N 2.009 122.421 120.400 0.020 0.000 2.312 110 D HA 0.354 4.994 4.640 -0.000 0.000 0.252 110 D C -0.602 175.700 176.300 0.003 0.000 1.150 110 D CA -0.211 53.793 54.000 0.007 0.000 0.870 110 D CB 1.649 42.455 40.800 0.009 0.000 1.153 110 D HN 0.166 nan 8.370 nan 0.000 0.457 111 L N 2.640 123.859 121.223 -0.006 0.000 2.456 111 L HA 0.042 4.382 4.340 -0.000 0.000 0.277 111 L C 1.112 177.981 176.870 -0.002 0.000 1.124 111 L CA 0.167 55.004 54.840 -0.005 0.000 0.880 111 L CB -0.229 41.822 42.059 -0.013 0.000 1.192 111 L HN 0.234 nan 8.230 nan 0.000 0.463 112 E N 2.872 123.073 120.200 0.002 0.000 2.778 112 E HA 0.249 4.599 4.350 -0.000 0.000 0.318 112 E C 1.385 177.986 176.600 0.000 0.000 1.309 112 E CA 0.880 57.281 56.400 0.002 0.000 1.419 112 E CB -0.686 29.016 29.700 0.004 0.000 1.150 112 E HN 0.772 nan 8.360 nan 0.000 0.492 113 G N 0.909 109.708 108.800 -0.002 0.000 2.220 113 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.269 113 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.269 113 G C 0.344 175.242 174.900 -0.004 0.000 0.977 113 G CA 0.227 45.325 45.100 -0.003 0.000 0.634 113 G HN 0.414 nan 8.290 nan 0.000 0.539 114 E N 0.300 120.499 120.200 -0.003 0.000 2.492 114 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 114 E C 1.512 178.108 176.600 -0.006 0.000 1.047 114 E CA 1.444 57.843 56.400 -0.003 0.000 0.968 114 E CB 0.586 30.286 29.700 -0.001 0.000 0.960 114 E HN 0.833 nan 8.360 nan 0.000 0.452 115 T N -2.684 111.867 114.554 -0.005 0.000 3.328 115 T HA 0.005 4.355 4.350 -0.000 0.000 0.297 115 T C -0.164 174.532 174.700 -0.006 0.000 0.882 115 T CA -0.504 61.592 62.100 -0.007 0.000 0.906 115 T CB 0.220 69.084 68.868 -0.006 0.000 1.210 115 T HN 0.328 nan 8.240 nan 0.000 0.631 116 D N 2.668 123.066 120.400 -0.003 0.000 2.193 116 D HA 0.277 4.917 4.640 -0.000 0.000 0.244 116 D C -1.487 174.813 176.300 -0.001 0.000 1.064 116 D CA -2.124 51.876 54.000 -0.002 0.000 0.845 116 D CB 2.858 43.658 40.800 0.000 0.000 1.148 116 D HN -0.060 nan 8.370 nan 0.000 0.464 117 P HA -0.195 nan 4.420 nan 0.000 0.215 117 P C 1.738 179.042 177.300 0.007 0.000 1.157 117 P CA 0.609 63.710 63.100 0.001 0.000 0.874 117 P CB 0.337 32.038 31.700 0.001 0.000 0.790 118 L N -1.004 120.224 121.223 0.007 0.000 2.191 118 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 118 L C 2.611 179.487 176.870 0.010 0.000 1.103 118 L CA 1.686 56.532 54.840 0.010 0.000 0.769 118 L CB -0.879 41.184 42.059 0.008 0.000 0.908 118 L HN -0.260 nan 8.230 nan 0.000 0.438 119 R N -0.061 120.444 120.500 0.008 0.000 2.055 119 R HA 0.019 4.359 4.340 -0.000 0.000 0.228 119 R C 2.191 178.498 176.300 0.011 0.000 1.143 119 R CA 1.990 58.095 56.100 0.008 0.000 0.945 119 R CB -0.794 29.509 30.300 0.004 0.000 0.841 119 R HN 0.388 nan 8.270 nan 0.000 0.429 120 I N 0.396 120.971 120.570 0.009 0.000 2.194 120 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 120 I C 2.270 178.401 176.117 0.023 0.000 1.093 120 I CA 1.505 62.812 61.300 0.010 0.000 1.355 120 I CB -0.568 37.432 38.000 -0.000 0.000 1.046 120 I HN 0.204 nan 8.210 nan 0.000 0.413 121 A N 1.347 124.181 122.820 0.023 0.000 1.834 121 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 121 A C 2.402 180.007 177.584 0.034 0.000 1.203 121 A CA 2.046 54.103 52.037 0.034 0.000 0.621 121 A CB -0.792 18.225 19.000 0.028 0.000 0.841 121 A HN 0.324 nan 8.150 nan 0.000 0.446 122 M N -0.764 118.851 119.600 0.025 0.000 2.089 122 M HA -0.263 4.217 4.480 -0.000 0.000 0.257 122 M C 2.330 178.646 176.300 0.026 0.000 1.071 122 M CA 2.422 57.735 55.300 0.022 0.000 1.096 122 M CB -0.670 31.939 32.600 0.015 0.000 1.330 122 M HN 0.566 nan 8.290 nan 0.000 0.403 123 K N 0.701 121.117 120.400 0.025 0.000 2.063 123 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 123 K C 1.713 178.337 176.600 0.040 0.000 1.048 123 K CA 1.699 58.002 56.287 0.028 0.000 0.928 123 K CB -0.033 32.481 32.500 0.024 0.000 0.713 123 K HN 0.405 nan 8.250 nan 0.000 0.442 124 E N 0.724 120.956 120.200 0.054 0.000 2.058 124 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 124 E C 2.133 178.770 176.600 0.062 0.000 0.997 124 E CA 1.439 57.887 56.400 0.080 0.000 0.801 124 E CB -0.252 29.518 29.700 0.117 0.000 0.746 124 E HN 0.386 nan 8.360 nan 0.000 0.450 125 L N 0.288 121.541 121.223 0.050 0.000 2.275 125 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 125 L C 2.146 179.033 176.870 0.029 0.000 1.119 125 L CA 1.091 55.953 54.840 0.038 0.000 0.790 125 L CB -0.057 42.022 42.059 0.033 0.000 0.919 125 L HN 0.014 nan 8.230 nan 0.000 0.443 126 A N -0.471 122.366 122.820 0.028 0.000 2.123 126 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 126 A C 1.435 179.032 177.584 0.021 0.000 1.152 126 A CA 0.705 52.755 52.037 0.021 0.000 0.728 126 A CB -0.166 18.846 19.000 0.019 0.000 0.814 126 A HN 0.651 nan 8.150 nan 0.000 0.464 127 E N -0.385 119.831 120.200 0.027 0.000 2.736 127 E HA 0.175 4.525 4.350 -0.000 0.000 0.208 127 E C -0.394 176.220 176.600 0.024 0.000 0.996 127 E CA -0.505 55.910 56.400 0.025 0.000 1.104 127 E CB 0.025 29.744 29.700 0.033 0.000 1.111 127 E HN 0.403 nan 8.360 nan 0.000 0.455 128 K N 2.112 122.525 120.400 0.021 0.000 3.421 128 K HA -0.230 4.090 4.320 -0.000 0.000 0.268 128 K C -0.139 176.465 176.600 0.007 0.000 0.840 128 K CA 0.680 56.976 56.287 0.015 0.000 0.627 128 K CB -0.672 31.833 32.500 0.009 0.000 1.561 128 K HN 0.094 nan 8.250 nan 0.000 0.458 129 K N 0.953 121.366 120.400 0.021 0.000 3.095 129 K HA 0.213 4.533 4.320 -0.000 0.000 0.220 129 K C -0.435 176.162 176.600 -0.005 0.000 1.216 129 K CA -0.160 56.130 56.287 0.005 0.000 1.167 129 K CB 0.341 32.881 32.500 0.066 0.000 1.199 129 K HN 0.253 nan 8.250 nan 0.000 0.458 130 I N 2.856 123.416 120.570 -0.016 0.000 2.355 130 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 130 I C -1.827 174.244 176.117 -0.077 0.000 0.999 130 I CA -2.276 59.020 61.300 -0.006 0.000 1.163 130 I CB 1.753 39.779 38.000 0.044 0.000 1.316 130 I HN -0.024 nan 8.210 nan 0.000 0.454 131 P HA 0.171 nan 4.420 nan 0.000 0.228 131 P C -0.633 176.638 177.300 -0.049 0.000 1.748 131 P CA 0.366 63.368 63.100 -0.164 0.000 0.909 131 P CB -0.039 31.480 31.700 -0.302 0.000 1.882 132 L N 0.085 121.303 121.223 -0.009 0.000 2.341 132 L HA 0.574 4.914 4.340 -0.000 0.000 0.267 132 L C -0.151 176.743 176.870 0.041 0.000 1.009 132 L CA -1.276 53.579 54.840 0.025 0.000 0.819 132 L CB 2.751 44.836 42.059 0.043 0.000 1.323 132 L HN -0.242 nan 8.230 nan 0.000 0.425 133 V N 3.012 122.959 119.914 0.055 0.000 2.588 133 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 133 V C -0.159 175.999 176.094 0.106 0.000 1.042 133 V CA -0.421 61.930 62.300 0.084 0.000 0.877 133 V CB 2.275 34.140 31.823 0.070 0.000 0.996 133 V HN 0.487 nan 8.190 nan 0.000 0.425 134 I N 4.779 125.441 120.570 0.153 0.000 2.297 134 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 134 I C 0.457 176.705 176.117 0.217 0.000 1.033 134 I CA -0.243 61.155 61.300 0.164 0.000 1.253 134 I CB 0.908 38.998 38.000 0.151 0.000 1.396 134 I HN 0.550 nan 8.210 nan 0.000 0.476 135 R N 7.044 127.654 120.500 0.183 0.000 2.202 135 R HA 0.359 4.699 4.340 -0.000 0.000 0.334 135 R C -0.565 175.886 176.300 0.251 0.000 1.036 135 R CA -0.492 55.711 56.100 0.172 0.000 0.878 135 R CB 0.540 30.835 30.300 -0.008 0.000 1.067 135 R HN 0.521 nan 8.270 nan 0.000 0.457 136 R N 4.394 125.062 120.500 0.279 0.000 2.204 136 R HA 0.156 4.496 4.340 -0.000 0.000 0.341 136 R C -1.023 175.451 176.300 0.289 0.000 1.035 136 R CA -0.499 55.771 56.100 0.284 0.000 0.887 136 R CB 0.725 31.163 30.300 0.230 0.000 1.114 136 R HN 0.488 nan 8.270 nan 0.000 0.473 137 Y N 3.015 123.405 120.300 0.149 0.000 2.359 137 Y HA 0.167 4.717 4.550 -0.000 0.000 0.334 137 Y C 0.698 176.666 175.900 0.113 0.000 1.058 137 Y CA -0.401 57.792 58.100 0.155 0.000 1.244 137 Y CB 0.596 39.111 38.460 0.092 0.000 1.187 137 Y HN 0.321 nan 8.280 nan 0.000 0.510 138 L N 6.223 127.592 121.223 0.243 0.000 2.375 138 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 138 L C -1.322 175.635 176.870 0.145 0.000 1.107 138 L CA -1.947 52.985 54.840 0.153 0.000 0.806 138 L CB 0.870 42.992 42.059 0.104 0.000 1.146 138 L HN 0.500 nan 8.230 nan 0.000 0.447 139 P HA -0.120 nan 4.420 nan 0.000 0.310 139 P C -0.423 176.920 177.300 0.072 0.000 1.512 139 P CA 0.834 63.979 63.100 0.075 0.000 0.753 139 P CB -0.084 31.646 31.700 0.050 0.000 1.608 140 D N -3.124 117.332 120.400 0.094 0.000 2.337 140 D HA 0.060 4.700 4.640 -0.000 0.000 0.349 140 D C 1.224 177.586 176.300 0.102 0.000 1.123 140 D CA 0.734 54.782 54.000 0.079 0.000 0.887 140 D CB -0.067 40.767 40.800 0.057 0.000 1.396 140 D HN 0.212 nan 8.370 nan 0.000 0.510 141 G N 0.391 109.285 108.800 0.155 0.000 2.545 141 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.195 141 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.195 141 G C 0.436 175.465 174.900 0.216 0.000 1.009 141 G CA 0.172 45.393 45.100 0.202 0.000 0.703 141 G HN 0.381 nan 8.290 nan 0.000 0.479 142 S N 0.415 116.190 115.700 0.124 0.000 2.592 142 S HA 0.602 5.072 4.470 -0.000 0.000 0.256 142 S C -0.204 174.455 174.600 0.098 0.000 1.369 142 S CA 1.094 59.312 58.200 0.030 0.000 0.984 142 S CB 0.311 63.501 63.200 -0.017 0.000 0.919 142 S HN 1.613 nan 8.310 nan 0.000 0.576 143 F N -1.936 117.943 119.950 -0.118 0.000 2.725 143 F HA 0.590 5.117 4.527 -0.000 0.000 0.311 143 F C -1.434 174.318 175.800 -0.079 0.000 1.121 143 F CA -0.992 56.898 58.000 -0.183 0.000 0.978 143 F CB 0.900 39.569 39.000 -0.550 0.000 1.274 143 F HN 0.474 nan 8.300 nan 0.000 0.440 144 E N 1.732 122.033 120.200 0.167 0.000 2.212 144 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 144 E C -1.715 175.081 176.600 0.327 0.000 0.902 144 E CA -1.150 55.337 56.400 0.145 0.000 0.779 144 E CB 2.311 32.191 29.700 0.300 0.000 1.172 144 E HN 0.482 nan 8.360 nan 0.000 0.409 145 D N 1.596 122.074 120.400 0.130 0.000 2.193 145 D HA 0.372 5.012 4.640 -0.000 0.000 0.244 145 D C -1.171 175.100 176.300 -0.048 0.000 1.064 145 D CA -0.174 53.927 54.000 0.168 0.000 0.845 145 D CB 0.681 41.551 40.800 0.116 0.000 1.148 145 D HN 0.214 nan 8.370 nan 0.000 0.464 146 W N 0.665 121.995 121.300 0.049 0.000 2.882 146 W HA 0.502 5.162 4.660 -0.000 0.000 0.345 146 W C -0.206 176.326 176.519 0.022 0.000 1.125 146 W CA -0.796 56.566 57.345 0.029 0.000 1.167 146 W CB 1.018 30.498 29.460 0.033 0.000 1.431 146 W HN 0.146 nan 8.180 nan 0.000 0.543 147 S N -0.125 115.717 115.700 0.236 0.000 2.537 147 S HA 0.366 4.836 4.470 -0.000 0.000 0.301 147 S C 0.716 175.392 174.600 0.127 0.000 1.092 147 S CA -0.571 57.706 58.200 0.127 0.000 1.048 147 S CB 1.337 64.570 63.200 0.056 0.000 1.053 147 S HN 0.677 nan 8.310 nan 0.000 0.501 148 V N -0.378 119.585 119.914 0.081 0.000 2.380 148 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 148 V C 1.877 178.003 176.094 0.053 0.000 1.063 148 V CA 1.863 64.201 62.300 0.063 0.000 1.055 148 V CB -1.270 30.577 31.823 0.040 0.000 0.657 148 V HN 0.893 nan 8.190 nan 0.000 0.455 149 E N 0.516 120.739 120.200 0.039 0.000 2.007 149 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 149 E C 2.221 178.848 176.600 0.045 0.000 1.020 149 E CA 2.058 58.473 56.400 0.025 0.000 0.845 149 E CB -0.345 29.358 29.700 0.006 0.000 0.779 149 E HN 0.766 nan 8.360 nan 0.000 0.466 150 E N 0.773 121.017 120.200 0.072 0.000 2.063 150 E HA -0.213 4.137 4.350 -0.000 0.000 0.221 150 E C 0.739 177.416 176.600 0.127 0.000 1.052 150 E CA 0.816 57.283 56.400 0.112 0.000 0.891 150 E CB -0.510 29.304 29.700 0.190 0.000 0.792 150 E HN 0.145 nan 8.360 nan 0.000 0.482 151 L N 1.946 123.276 121.223 0.179 0.000 2.667 151 L HA -0.143 4.197 4.340 -0.000 0.000 0.296 151 L C 0.655 177.513 176.870 -0.020 0.000 1.252 151 L CA 0.206 55.091 54.840 0.075 0.000 0.891 151 L CB -0.309 41.779 42.059 0.049 0.000 1.141 151 L HN 0.163 nan 8.230 nan 0.000 0.501 152 I N 2.971 123.464 120.570 -0.129 0.000 2.945 152 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 152 I C 0.400 176.485 176.117 -0.053 0.000 1.093 152 I CA -0.398 60.792 61.300 -0.184 0.000 1.336 152 I CB 1.260 38.933 38.000 -0.545 0.000 1.435 152 I HN 0.412 nan 8.210 nan 0.000 0.593 153 V N -0.316 119.592 119.914 -0.010 0.000 2.405 153 V HA 0.228 4.348 4.120 -0.000 0.000 0.253 153 V C 0.200 176.332 176.094 0.064 0.000 0.963 153 V CA -0.563 61.758 62.300 0.036 0.000 1.003 153 V CB 0.503 32.336 31.823 0.018 0.000 1.251 153 V HN 0.764 nan 8.190 nan 0.000 0.520 154 D N 1.560 122.046 120.400 0.143 0.000 2.077 154 D HA -0.037 4.603 4.640 -0.000 0.000 0.196 154 D C 1.285 177.626 176.300 0.069 0.000 0.986 154 D CA 0.971 55.058 54.000 0.146 0.000 0.829 154 D CB 0.143 41.102 40.800 0.264 0.000 0.983 154 D HN 0.536 nan 8.370 nan 0.000 0.453 155 L N 0.000 121.255 121.223 0.053 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.841 54.840 0.002 0.000 0.813 155 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502