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 3how_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 0.000 176.907 176.870 0.062 0.000 1.165 69 L CA 0.000 54.873 54.840 0.055 0.000 0.813 69 L CB 0.000 42.088 42.059 0.049 0.000 0.961 70 K N 0.894 121.357 120.400 0.104 0.000 3.274 70 K HA -0.229 4.091 4.320 -0.000 0.000 0.300 70 K C 0.493 177.106 176.600 0.023 0.000 1.230 70 K CA 1.486 57.839 56.287 0.110 0.000 0.884 70 K CB -1.841 30.715 32.500 0.094 0.000 1.242 70 K HN 0.613 nan 8.250 nan 0.000 0.467 71 E N 0.409 120.618 120.200 0.014 0.000 2.474 71 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 71 E C 1.365 177.935 176.600 -0.050 0.000 1.039 71 E CA 0.147 56.535 56.400 -0.019 0.000 0.881 71 E CB 0.215 29.914 29.700 -0.001 0.000 0.970 71 E HN 0.421 nan 8.360 nan 0.000 0.486 72 K N 0.212 120.588 120.400 -0.040 0.000 2.367 72 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 72 K C 0.597 176.936 176.600 -0.435 0.000 1.027 72 K CA -0.009 56.226 56.287 -0.086 0.000 1.075 72 K CB 0.618 33.179 32.500 0.101 0.000 0.845 72 K HN -0.084 nan 8.250 nan 0.000 0.529 73 A N 2.849 125.362 122.820 -0.511 0.000 2.671 73 A HA 0.306 4.626 4.320 -0.000 0.000 0.306 73 A C 0.112 177.382 177.584 -0.523 0.000 1.473 73 A CA -0.556 50.934 52.037 -0.913 0.000 1.155 73 A CB -0.696 18.032 19.000 -0.454 0.000 1.123 73 A HN 0.283 nan 8.150 nan 0.000 0.545 74 I N 4.935 125.194 120.570 -0.518 0.000 2.668 74 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 74 I C -1.404 174.578 176.117 -0.224 0.000 1.168 74 I CA -1.123 60.013 61.300 -0.273 0.000 1.424 74 I CB 0.532 38.415 38.000 -0.195 0.000 1.377 74 I HN 0.503 nan 8.210 nan 0.000 0.560 75 P HA -0.058 nan 4.420 nan 0.000 0.266 75 P C 0.229 177.444 177.300 -0.143 0.000 1.193 75 P CA -0.176 62.844 63.100 -0.134 0.000 0.770 75 P CB 0.865 32.504 31.700 -0.101 0.000 0.836 76 K N 1.139 121.448 120.400 -0.153 0.000 2.127 76 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 76 K C 0.939 177.426 176.600 -0.188 0.000 1.047 76 K CA 1.500 57.666 56.287 -0.202 0.000 0.927 76 K CB -0.310 32.082 32.500 -0.181 0.000 0.716 76 K HN 0.549 nan 8.250 nan 0.000 0.450 77 D N -0.765 119.558 120.400 -0.129 0.000 2.225 77 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 77 D C -0.084 176.169 176.300 -0.078 0.000 1.052 77 D CA 0.266 54.207 54.000 -0.099 0.000 0.909 77 D CB 1.232 41.989 40.800 -0.073 0.000 1.186 77 D HN 0.257 nan 8.370 nan 0.000 0.431 78 Q N -0.115 119.655 119.800 -0.051 0.000 2.589 78 Q HA -0.174 4.166 4.340 -0.000 0.000 0.154 78 Q C -0.043 175.957 176.000 0.000 0.000 0.562 78 Q CA 0.469 56.256 55.803 -0.026 0.000 1.260 78 Q CB -0.715 28.000 28.738 -0.039 0.000 0.984 78 Q HN 0.492 nan 8.270 nan 0.000 1.098 79 R N -0.079 120.416 120.500 -0.008 0.000 2.678 79 R HA 0.138 4.478 4.340 -0.000 0.000 0.264 79 R C 0.945 177.344 176.300 0.166 0.000 0.995 79 R CA 1.238 57.391 56.100 0.087 0.000 1.098 79 R CB 0.276 30.596 30.300 0.034 0.000 0.949 79 R HN 0.374 nan 8.270 nan 0.000 0.422 80 A N 1.116 124.064 122.820 0.213 0.000 2.377 80 A HA 0.109 4.429 4.320 -0.000 0.000 0.209 80 A C 0.338 178.016 177.584 0.156 0.000 1.359 80 A CA 0.134 52.268 52.037 0.162 0.000 1.026 80 A CB 0.017 19.073 19.000 0.093 0.000 1.224 80 A HN 0.763 nan 8.150 nan 0.000 0.528 81 T N -0.742 113.913 114.554 0.168 0.000 2.748 81 T HA 0.351 4.701 4.350 -0.000 0.000 0.304 81 T C 0.531 175.187 174.700 -0.074 0.000 1.041 81 T CA 0.323 62.433 62.100 0.017 0.000 1.033 81 T CB -0.138 68.687 68.868 -0.071 0.000 0.995 81 T HN 0.163 nan 8.240 nan 0.000 0.536 82 T N 3.493 117.966 114.554 -0.134 0.000 2.939 82 T HA 0.115 4.465 4.350 -0.000 0.000 0.312 82 T C -1.498 173.059 174.700 -0.239 0.000 1.064 82 T CA -0.455 61.585 62.100 -0.100 0.000 1.136 82 T CB 0.166 68.983 68.868 -0.085 0.000 1.035 82 T HN 0.532 nan 8.240 nan 0.000 0.538 83 P HA 0.143 nan 4.420 nan 0.000 0.251 83 P C -0.430 176.886 177.300 0.025 0.000 1.223 83 P CA 0.430 63.589 63.100 0.097 0.000 0.796 83 P CB 0.243 32.092 31.700 0.248 0.000 1.068 84 Y N -1.052 119.177 120.300 -0.118 0.000 2.480 84 Y HA 0.469 5.019 4.550 -0.000 0.000 0.323 84 Y C 0.966 176.792 175.900 -0.125 0.000 1.267 84 Y CA -1.430 56.623 58.100 -0.079 0.000 1.336 84 Y CB 0.255 38.683 38.460 -0.054 0.000 1.361 84 Y HN -0.265 nan 8.280 nan 0.000 0.518 85 M N 1.480 121.132 119.600 0.087 0.000 2.264 85 M HA 0.291 4.771 4.480 -0.000 0.000 0.352 85 M C -0.176 176.132 176.300 0.015 0.000 1.173 85 M CA -0.616 54.694 55.300 0.016 0.000 1.075 85 M CB 0.947 33.559 32.600 0.021 0.000 1.621 85 M HN 0.876 nan 8.290 nan 0.000 0.457 86 T N 1.266 115.817 114.554 -0.005 0.000 2.913 86 T HA 0.252 4.602 4.350 -0.000 0.000 0.297 86 T C 1.004 175.667 174.700 -0.062 0.000 1.029 86 T CA -0.533 61.562 62.100 -0.008 0.000 1.104 86 T CB 0.878 69.790 68.868 0.073 0.000 0.964 86 T HN 0.878 nan 8.240 nan 0.000 0.532 87 K N 1.611 121.894 120.400 -0.196 0.000 2.044 87 K HA -0.246 4.073 4.320 -0.000 0.000 0.210 87 K C 1.615 178.049 176.600 -0.276 0.000 1.049 87 K CA 1.820 57.926 56.287 -0.300 0.000 0.927 87 K CB -0.966 31.241 32.500 -0.488 0.000 0.713 87 K HN 0.757 nan 8.250 nan 0.000 0.443 88 Y N 2.100 122.397 120.300 -0.005 0.000 2.097 88 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 88 Y C 2.577 178.477 175.900 0.001 0.000 1.152 88 Y CA 1.602 59.700 58.100 -0.004 0.000 1.136 88 Y CB -0.399 38.057 38.460 -0.007 0.000 0.975 88 Y HN 0.180 nan 8.280 nan 0.000 0.498 89 E N 0.313 120.594 120.200 0.135 0.000 2.026 89 E HA -0.337 4.013 4.350 -0.000 0.000 0.206 89 E C 2.263 178.896 176.600 0.054 0.000 1.028 89 E CA 1.945 58.394 56.400 0.082 0.000 0.845 89 E CB -0.363 29.369 29.700 0.052 0.000 0.772 89 E HN 0.475 nan 8.360 nan 0.000 0.462 90 R N 1.217 121.734 120.500 0.027 0.000 2.103 90 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 90 R C 2.238 178.550 176.300 0.020 0.000 1.142 90 R CA 1.807 57.919 56.100 0.020 0.000 0.960 90 R CB -0.568 29.735 30.300 0.005 0.000 0.858 90 R HN 0.162 nan 8.270 nan 0.000 0.439 91 A N 1.198 124.026 122.820 0.013 0.000 1.883 91 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 91 A C 2.317 179.924 177.584 0.038 0.000 1.186 91 A CA 1.845 53.894 52.037 0.020 0.000 0.624 91 A CB -0.627 18.386 19.000 0.022 0.000 0.822 91 A HN 0.452 nan 8.150 nan 0.000 0.444 92 R N -0.272 120.261 120.500 0.055 0.000 2.092 92 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 92 R C 1.595 177.923 176.300 0.045 0.000 1.119 92 R CA 1.602 57.734 56.100 0.053 0.000 0.970 92 R CB -0.727 29.611 30.300 0.063 0.000 0.864 92 R HN 0.471 nan 8.270 nan 0.000 0.440 93 I N 0.170 120.767 120.570 0.046 0.000 2.133 93 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 93 I C 2.147 178.289 176.117 0.042 0.000 1.074 93 I CA 1.198 62.525 61.300 0.046 0.000 1.342 93 I CB -0.445 37.583 38.000 0.047 0.000 1.053 93 I HN 0.102 nan 8.210 nan 0.000 0.404 94 L N 0.246 121.491 121.223 0.035 0.000 1.997 94 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 94 L C 2.614 179.503 176.870 0.030 0.000 1.074 94 L CA 1.908 56.767 54.840 0.031 0.000 0.763 94 L CB -1.454 40.619 42.059 0.023 0.000 0.890 94 L HN 0.456 nan 8.230 nan 0.000 0.434 95 G N -0.943 107.875 108.800 0.029 0.000 2.545 95 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 95 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 95 G C 1.493 176.410 174.900 0.028 0.000 1.218 95 G CA 1.502 46.617 45.100 0.027 0.000 0.787 95 G HN 0.343 nan 8.290 nan 0.000 0.571 96 T N 0.688 115.261 114.554 0.032 0.000 2.635 96 T HA -0.194 4.155 4.350 -0.000 0.000 0.267 96 T C 2.424 177.147 174.700 0.038 0.000 1.040 96 T CA 1.697 63.818 62.100 0.034 0.000 1.156 96 T CB -0.219 68.673 68.868 0.039 0.000 0.863 96 T HN 0.211 nan 8.240 nan 0.000 0.430 97 R N 1.530 122.057 120.500 0.046 0.000 2.117 97 R HA 0.003 4.343 4.340 -0.000 0.000 0.243 97 R C 2.335 178.658 176.300 0.038 0.000 1.143 97 R CA 1.714 57.847 56.100 0.054 0.000 0.968 97 R CB -1.026 29.312 30.300 0.064 0.000 0.863 97 R HN 0.441 nan 8.270 nan 0.000 0.444 98 A N 0.016 122.854 122.820 0.029 0.000 1.872 98 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 98 A C 2.074 179.666 177.584 0.014 0.000 1.187 98 A CA 1.256 53.304 52.037 0.018 0.000 0.614 98 A CB -0.738 18.271 19.000 0.016 0.000 0.826 98 A HN 0.346 nan 8.150 nan 0.000 0.442 99 L N 0.022 121.255 121.223 0.017 0.000 2.129 99 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 99 L C 2.464 179.342 176.870 0.013 0.000 1.087 99 L CA 2.304 57.153 54.840 0.014 0.000 0.757 99 L CB -0.407 41.662 42.059 0.016 0.000 0.896 99 L HN 0.519 nan 8.230 nan 0.000 0.434 100 Q N -0.774 119.037 119.800 0.019 0.000 2.033 100 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 100 Q C 2.335 178.336 176.000 0.002 0.000 0.970 100 Q CA 1.650 57.464 55.803 0.018 0.000 0.828 100 Q CB -0.163 28.598 28.738 0.037 0.000 0.895 100 Q HN 0.555 nan 8.270 nan 0.000 0.440 101 I N 1.760 122.329 120.570 -0.001 0.000 2.264 101 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 101 I C 2.645 178.751 176.117 -0.019 0.000 1.111 101 I CA 1.431 62.718 61.300 -0.022 0.000 1.382 101 I CB -0.467 37.522 38.000 -0.018 0.000 1.060 101 I HN 0.226 nan 8.210 nan 0.000 0.418 102 S N 0.704 116.399 115.700 -0.008 0.000 2.423 102 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 102 S C 1.772 176.367 174.600 -0.008 0.000 1.014 102 S CA 0.728 58.924 58.200 -0.007 0.000 0.965 102 S CB -0.307 62.892 63.200 -0.001 0.000 0.785 102 S HN 0.422 nan 8.310 nan 0.000 0.495 103 M N 1.446 121.042 119.600 -0.007 0.000 2.530 103 M HA 0.268 4.748 4.480 -0.000 0.000 0.231 103 M C -0.038 176.255 176.300 -0.012 0.000 1.180 103 M CA -0.055 55.242 55.300 -0.006 0.000 0.985 103 M CB -0.381 32.218 32.600 -0.000 0.000 1.623 103 M HN 0.288 nan 8.290 nan 0.000 0.475 104 N N 0.025 118.713 118.700 -0.020 0.000 2.869 104 N HA -0.107 4.632 4.740 -0.000 0.000 0.249 104 N C -0.159 175.327 175.510 -0.040 0.000 1.104 104 N CA 0.640 53.672 53.050 -0.029 0.000 0.760 104 N CB -0.831 37.643 38.487 -0.022 0.000 1.108 104 N HN 0.498 nan 8.380 nan 0.000 0.555 105 A N 0.657 123.451 122.820 -0.043 0.000 2.327 105 A HA 0.544 4.864 4.320 -0.000 0.000 0.255 105 A C -1.957 175.552 177.584 -0.124 0.000 1.099 105 A CA -0.498 51.505 52.037 -0.057 0.000 0.801 105 A CB 0.022 19.003 19.000 -0.031 0.000 1.062 105 A HN 0.014 nan 8.150 nan 0.000 0.496 106 P HA 0.399 nan 4.420 nan 0.000 0.286 106 P C -0.984 175.919 177.300 -0.661 0.000 1.269 106 P CA -0.246 62.643 63.100 -0.352 0.000 0.787 106 P CB 1.086 32.593 31.700 -0.323 0.000 0.920 107 V N 4.004 123.599 119.914 -0.531 0.000 2.567 107 V HA 0.230 4.350 4.120 -0.000 0.000 0.289 107 V C 0.478 176.209 176.094 -0.604 0.000 1.049 107 V CA 0.013 62.017 62.300 -0.494 0.000 0.969 107 V CB 0.579 32.279 31.823 -0.205 0.000 0.995 107 V HN 0.469 nan 8.190 nan 0.000 0.471 108 F N 2.752 122.706 119.950 0.007 0.000 2.750 108 F HA 0.471 4.998 4.527 -0.000 0.000 0.297 108 F C 0.212 176.015 175.800 0.006 0.000 1.138 108 F CA -0.120 57.884 58.000 0.007 0.000 1.346 108 F CB 0.440 39.444 39.000 0.008 0.000 0.965 108 F HN 0.214 nan 8.300 nan 0.000 0.514 109 V N -1.663 118.306 119.914 0.092 0.000 3.182 109 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 109 V C -0.780 175.329 176.094 0.026 0.000 1.240 109 V CA -1.300 61.040 62.300 0.067 0.000 1.063 109 V CB 2.436 34.294 31.823 0.059 0.000 1.076 109 V HN -0.170 nan 8.190 nan 0.000 0.446 110 D N 1.753 122.166 120.400 0.022 0.000 2.264 110 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 110 D C -0.785 175.518 176.300 0.004 0.000 1.113 110 D CA -0.235 53.770 54.000 0.008 0.000 0.871 110 D CB 1.824 42.630 40.800 0.010 0.000 1.167 110 D HN 0.154 nan 8.370 nan 0.000 0.447 111 L N 2.715 123.935 121.223 -0.004 0.000 2.385 111 L HA 0.102 4.442 4.340 -0.000 0.000 0.285 111 L C 0.979 177.847 176.870 -0.002 0.000 1.125 111 L CA -0.034 54.804 54.840 -0.005 0.000 0.890 111 L CB -0.307 41.744 42.059 -0.012 0.000 1.251 111 L HN 0.224 nan 8.230 nan 0.000 0.445 112 E N 2.855 123.056 120.200 0.002 0.000 2.950 112 E HA 0.246 4.596 4.350 -0.000 0.000 0.312 112 E C 1.415 178.016 176.600 0.000 0.000 1.258 112 E CA 0.856 57.258 56.400 0.002 0.000 1.363 112 E CB -0.645 29.057 29.700 0.004 0.000 1.109 112 E HN 0.792 nan 8.360 nan 0.000 0.484 113 G N 0.973 109.772 108.800 -0.002 0.000 2.184 113 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 113 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 113 G C 0.251 175.149 174.900 -0.003 0.000 0.975 113 G CA 0.024 45.123 45.100 -0.003 0.000 0.642 113 G HN 0.386 nan 8.290 nan 0.000 0.536 114 E N 0.386 120.584 120.200 -0.003 0.000 2.415 114 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 114 E C 1.387 177.984 176.600 -0.006 0.000 1.038 114 E CA 1.180 57.578 56.400 -0.003 0.000 0.921 114 E CB 0.926 30.625 29.700 -0.001 0.000 0.950 114 E HN 0.735 nan 8.360 nan 0.000 0.438 115 T N -1.674 112.876 114.554 -0.005 0.000 3.502 115 T HA 0.060 4.410 4.350 -0.000 0.000 0.310 115 T C -0.429 174.267 174.700 -0.006 0.000 0.902 115 T CA -0.572 61.524 62.100 -0.007 0.000 0.964 115 T CB 0.054 68.918 68.868 -0.007 0.000 1.200 115 T HN 0.223 nan 8.240 nan 0.000 0.599 116 D N 2.379 122.777 120.400 -0.004 0.000 2.344 116 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 116 D C -1.181 175.119 176.300 -0.001 0.000 1.064 116 D CA -2.375 51.623 54.000 -0.002 0.000 0.829 116 D CB 2.388 43.188 40.800 0.000 0.000 1.129 116 D HN -0.117 nan 8.370 nan 0.000 0.506 117 P HA -0.280 nan 4.420 nan 0.000 0.214 117 P C 1.730 179.034 177.300 0.006 0.000 1.164 117 P CA 0.817 63.917 63.100 -0.000 0.000 0.942 117 P CB 0.126 31.826 31.700 0.001 0.000 0.791 118 L N -0.636 120.592 121.223 0.007 0.000 2.051 118 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 118 L C 2.700 179.577 176.870 0.011 0.000 1.076 118 L CA 2.032 56.879 54.840 0.010 0.000 0.758 118 L CB -1.177 40.887 42.059 0.009 0.000 0.890 118 L HN -0.212 nan 8.230 nan 0.000 0.433 119 R N -0.283 120.221 120.500 0.007 0.000 2.070 119 R HA -0.063 4.277 4.340 -0.000 0.000 0.233 119 R C 2.210 178.516 176.300 0.010 0.000 1.137 119 R CA 2.101 58.205 56.100 0.007 0.000 0.945 119 R CB -0.703 29.600 30.300 0.004 0.000 0.845 119 R HN 0.499 nan 8.270 nan 0.000 0.430 120 I N -0.064 120.511 120.570 0.008 0.000 2.286 120 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 120 I C 2.277 178.406 176.117 0.020 0.000 1.115 120 I CA 1.411 62.716 61.300 0.009 0.000 1.392 120 I CB -0.399 37.600 38.000 -0.002 0.000 1.065 120 I HN 0.203 nan 8.210 nan 0.000 0.418 121 A N 0.960 123.793 122.820 0.022 0.000 1.855 121 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 121 A C 2.403 180.008 177.584 0.034 0.000 1.191 121 A CA 1.527 53.585 52.037 0.034 0.000 0.613 121 A CB -0.617 18.402 19.000 0.031 0.000 0.829 121 A HN 0.294 nan 8.150 nan 0.000 0.442 122 M N -0.718 118.897 119.600 0.025 0.000 2.143 122 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 122 M C 2.236 178.551 176.300 0.025 0.000 1.071 122 M CA 2.273 57.586 55.300 0.022 0.000 1.088 122 M CB -0.613 31.996 32.600 0.015 0.000 1.360 122 M HN 0.528 nan 8.290 nan 0.000 0.404 123 K N 0.782 121.197 120.400 0.025 0.000 2.057 123 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 123 K C 1.683 178.306 176.600 0.038 0.000 1.049 123 K CA 1.525 57.828 56.287 0.027 0.000 0.931 123 K CB 0.052 32.566 32.500 0.023 0.000 0.714 123 K HN 0.388 nan 8.250 nan 0.000 0.440 124 E N 0.356 120.587 120.200 0.052 0.000 2.077 124 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 124 E C 1.993 178.627 176.600 0.057 0.000 0.989 124 E CA 1.091 57.535 56.400 0.074 0.000 0.800 124 E CB -0.166 29.601 29.700 0.111 0.000 0.746 124 E HN 0.213 nan 8.360 nan 0.000 0.452 125 L N 0.851 122.102 121.223 0.047 0.000 2.265 125 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 125 L C 2.076 178.963 176.870 0.028 0.000 1.117 125 L CA 1.564 56.426 54.840 0.037 0.000 0.782 125 L CB -0.236 41.843 42.059 0.033 0.000 0.914 125 L HN 0.029 nan 8.230 nan 0.000 0.441 126 A N -1.342 121.494 122.820 0.027 0.000 2.021 126 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 126 A C 1.770 179.366 177.584 0.020 0.000 1.163 126 A CA 0.892 52.941 52.037 0.020 0.000 0.676 126 A CB -0.247 18.765 19.000 0.019 0.000 0.818 126 A HN 0.543 nan 8.150 nan 0.000 0.453 127 E N -0.162 120.053 120.200 0.026 0.000 2.496 127 E HA 0.164 4.514 4.350 -0.000 0.000 0.202 127 E C -0.604 176.009 176.600 0.022 0.000 1.021 127 E CA -0.381 56.033 56.400 0.024 0.000 1.015 127 E CB 0.043 29.762 29.700 0.032 0.000 1.102 127 E HN 0.368 nan 8.360 nan 0.000 0.452 128 K N 1.344 121.756 120.400 0.020 0.000 3.585 128 K HA -0.252 4.068 4.320 -0.000 0.000 0.272 128 K C 0.041 176.645 176.600 0.006 0.000 0.828 128 K CA 0.677 56.973 56.287 0.015 0.000 0.631 128 K CB -0.561 31.944 32.500 0.008 0.000 1.636 128 K HN 0.151 nan 8.250 nan 0.000 0.448 129 K N 0.664 121.076 120.400 0.020 0.000 2.699 129 K HA 0.226 4.546 4.320 -0.000 0.000 0.210 129 K C -0.075 176.525 176.600 -0.001 0.000 1.076 129 K CA -0.125 56.163 56.287 0.003 0.000 1.109 129 K CB 0.411 32.946 32.500 0.058 0.000 0.862 129 K HN 0.227 nan 8.250 nan 0.000 0.470 130 I N 3.529 124.103 120.570 0.006 0.000 2.304 130 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 130 I C -1.771 174.315 176.117 -0.052 0.000 1.018 130 I CA -2.064 59.253 61.300 0.028 0.000 1.260 130 I CB 1.338 39.374 38.000 0.059 0.000 1.390 130 I HN -0.110 nan 8.210 nan 0.000 0.475 131 P HA 0.234 nan 4.420 nan 0.000 0.220 131 P C -0.675 176.599 177.300 -0.043 0.000 1.778 131 P CA 0.268 63.278 63.100 -0.149 0.000 0.912 131 P CB 0.050 31.569 31.700 -0.302 0.000 1.861 132 L N -0.074 121.148 121.223 -0.002 0.000 2.301 132 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 132 L C -0.213 176.684 176.870 0.045 0.000 1.016 132 L CA -1.321 53.537 54.840 0.030 0.000 0.821 132 L CB 2.594 44.682 42.059 0.048 0.000 1.346 132 L HN -0.238 nan 8.230 nan 0.000 0.429 133 V N 1.995 121.946 119.914 0.061 0.000 2.686 133 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 133 V C -0.382 175.779 176.094 0.112 0.000 1.065 133 V CA -0.398 61.957 62.300 0.091 0.000 0.894 133 V CB 2.468 34.341 31.823 0.083 0.000 1.004 133 V HN 0.466 nan 8.190 nan 0.000 0.424 134 I N 4.723 125.384 120.570 0.151 0.000 2.301 134 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 134 I C 0.517 176.758 176.117 0.206 0.000 1.046 134 I CA -0.206 61.188 61.300 0.156 0.000 1.282 134 I CB 0.782 38.866 38.000 0.139 0.000 1.409 134 I HN 0.534 nan 8.210 nan 0.000 0.484 135 R N 7.252 127.866 120.500 0.190 0.000 2.216 135 R HA 0.323 4.663 4.340 -0.000 0.000 0.332 135 R C -0.537 175.927 176.300 0.273 0.000 1.056 135 R CA -0.428 55.797 56.100 0.209 0.000 0.901 135 R CB 0.489 30.837 30.300 0.080 0.000 1.039 135 R HN 0.531 nan 8.270 nan 0.000 0.456 136 R N 4.110 124.771 120.500 0.270 0.000 2.229 136 R HA 0.181 4.521 4.340 -0.000 0.000 0.328 136 R C -1.040 175.420 176.300 0.267 0.000 1.009 136 R CA -0.512 55.744 56.100 0.260 0.000 0.864 136 R CB 0.908 31.299 30.300 0.152 0.000 1.085 136 R HN 0.485 nan 8.270 nan 0.000 0.453 137 Y N 2.712 123.086 120.300 0.124 0.000 2.308 137 Y HA 0.267 4.817 4.550 -0.000 0.000 0.329 137 Y C 0.423 176.380 175.900 0.095 0.000 1.111 137 Y CA -0.558 57.622 58.100 0.133 0.000 1.179 137 Y CB 0.902 39.407 38.460 0.076 0.000 1.201 137 Y HN 0.324 nan 8.280 nan 0.000 0.483 138 L N 5.726 127.084 121.223 0.226 0.000 2.325 138 L HA 0.365 4.705 4.340 -0.000 0.000 0.279 138 L C -1.208 175.745 176.870 0.138 0.000 1.054 138 L CA -1.858 53.067 54.840 0.142 0.000 0.804 138 L CB 1.365 43.480 42.059 0.094 0.000 1.200 138 L HN 0.493 nan 8.230 nan 0.000 0.436 139 P HA -0.219 nan 4.420 nan 0.000 0.224 139 P C 0.110 177.454 177.300 0.074 0.000 1.138 139 P CA 1.327 64.471 63.100 0.073 0.000 0.780 139 P CB 0.037 31.766 31.700 0.047 0.000 0.755 140 D N -3.027 117.424 120.400 0.085 0.000 2.469 140 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 140 D C 1.424 177.783 176.300 0.099 0.000 1.135 140 D CA 0.466 54.511 54.000 0.075 0.000 0.834 140 D CB 0.025 40.856 40.800 0.053 0.000 1.009 140 D HN 0.224 nan 8.370 nan 0.000 0.507 141 G N -0.157 108.732 108.800 0.148 0.000 2.316 141 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 141 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 141 G C 0.467 175.486 174.900 0.198 0.000 0.999 141 G CA 0.071 45.284 45.100 0.188 0.000 0.649 141 G HN 0.373 nan 8.290 nan 0.000 0.489 142 S N 0.305 116.078 115.700 0.122 0.000 2.598 142 S HA 0.651 5.121 4.470 -0.000 0.000 0.256 142 S C -0.249 174.405 174.600 0.091 0.000 1.350 142 S CA 0.972 59.197 58.200 0.041 0.000 0.984 142 S CB 0.469 63.658 63.200 -0.018 0.000 0.930 142 S HN 1.581 nan 8.310 nan 0.000 0.577 143 F N -1.918 117.938 119.950 -0.156 0.000 2.652 143 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 143 F C -1.422 174.334 175.800 -0.074 0.000 1.115 143 F CA -0.979 56.892 58.000 -0.215 0.000 1.053 143 F CB 0.765 39.413 39.000 -0.587 0.000 1.297 143 F HN 0.463 nan 8.300 nan 0.000 0.471 144 E N 2.923 123.213 120.200 0.151 0.000 2.151 144 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 144 E C -1.425 175.414 176.600 0.398 0.000 0.936 144 E CA -1.060 55.459 56.400 0.197 0.000 0.777 144 E CB 1.695 31.624 29.700 0.381 0.000 1.108 144 E HN 0.426 nan 8.360 nan 0.000 0.401 145 D N 2.341 122.892 120.400 0.251 0.000 2.264 145 D HA 0.275 4.915 4.640 -0.000 0.000 0.250 145 D C -0.945 175.462 176.300 0.178 0.000 1.113 145 D CA -0.027 54.138 54.000 0.275 0.000 0.871 145 D CB 0.557 41.460 40.800 0.171 0.000 1.167 145 D HN 0.273 nan 8.370 nan 0.000 0.447 146 W N 0.532 121.865 121.300 0.055 0.000 2.864 146 W HA 0.423 5.083 4.660 -0.000 0.000 0.343 146 W C -0.195 176.341 176.519 0.028 0.000 1.109 146 W CA -0.707 56.659 57.345 0.035 0.000 1.192 146 W CB 1.088 30.572 29.460 0.039 0.000 1.426 146 W HN 0.108 nan 8.180 nan 0.000 0.529 147 S N 0.085 115.918 115.700 0.221 0.000 2.593 147 S HA 0.357 4.827 4.470 -0.000 0.000 0.297 147 S C 0.646 175.323 174.600 0.130 0.000 1.112 147 S CA -0.747 57.528 58.200 0.124 0.000 1.043 147 S CB 1.419 64.647 63.200 0.047 0.000 1.054 147 S HN 0.585 nan 8.310 nan 0.000 0.516 148 V N -0.948 119.016 119.914 0.084 0.000 2.913 148 V HA -0.100 4.020 4.120 -0.000 0.000 0.260 148 V C 1.636 177.760 176.094 0.051 0.000 1.098 148 V CA 1.235 63.577 62.300 0.070 0.000 1.121 148 V CB -1.182 30.670 31.823 0.049 0.000 0.714 148 V HN 0.844 nan 8.190 nan 0.000 0.487 149 E N 0.861 121.083 120.200 0.037 0.000 2.001 149 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 149 E C 2.213 178.834 176.600 0.034 0.000 0.994 149 E CA 1.635 58.046 56.400 0.018 0.000 0.815 149 E CB -0.254 29.445 29.700 -0.002 0.000 0.770 149 E HN 0.711 nan 8.360 nan 0.000 0.453 150 E N 0.922 121.153 120.200 0.052 0.000 2.082 150 E HA -0.207 4.143 4.350 -0.000 0.000 0.215 150 E C 0.641 177.316 176.600 0.125 0.000 1.048 150 E CA 0.739 57.189 56.400 0.083 0.000 0.869 150 E CB -0.427 29.346 29.700 0.121 0.000 0.773 150 E HN 0.150 nan 8.360 nan 0.000 0.466 151 L N 2.312 123.649 121.223 0.190 0.000 2.640 151 L HA -0.097 4.243 4.340 -0.000 0.000 0.280 151 L C 0.612 177.488 176.870 0.010 0.000 1.229 151 L CA 0.050 54.968 54.840 0.130 0.000 0.919 151 L CB -0.143 41.984 42.059 0.112 0.000 1.168 151 L HN 0.135 nan 8.230 nan 0.000 0.496 152 I N 3.639 124.151 120.570 -0.097 0.000 3.194 152 I HA 0.063 4.233 4.170 -0.000 0.000 0.283 152 I C 0.514 176.578 176.117 -0.088 0.000 1.199 152 I CA -0.168 61.009 61.300 -0.205 0.000 1.328 152 I CB 0.821 38.444 38.000 -0.628 0.000 1.404 152 I HN 0.396 nan 8.210 nan 0.000 0.618 153 V N -0.528 119.357 119.914 -0.048 0.000 2.570 153 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 153 V C 0.166 176.291 176.094 0.051 0.000 1.005 153 V CA -0.620 61.691 62.300 0.019 0.000 1.111 153 V CB 0.356 32.185 31.823 0.011 0.000 1.259 153 V HN 0.739 nan 8.190 nan 0.000 0.571 154 D N 1.715 122.192 120.400 0.128 0.000 2.098 154 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 154 D C 1.218 177.564 176.300 0.075 0.000 0.979 154 D CA 1.572 55.656 54.000 0.140 0.000 0.878 154 D CB -0.001 40.954 40.800 0.258 0.000 1.028 154 D HN 0.479 nan 8.370 nan 0.000 0.452 155 L N 0.000 121.263 121.223 0.067 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.848 54.840 0.014 0.000 0.813 155 L CB 0.000 42.060 42.059 0.002 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502