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 2ja5_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 0.000 176.851 176.870 -0.031 0.000 1.165 69 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 69 L CB 0.000 42.074 42.059 0.024 0.000 0.961 70 K N 0.132 120.516 120.400 -0.027 0.000 2.589 70 K HA -0.122 4.198 4.320 -0.000 0.000 0.195 70 K C 1.105 177.652 176.600 -0.089 0.000 1.040 70 K CA 0.860 57.119 56.287 -0.046 0.000 0.950 70 K CB 0.125 32.613 32.500 -0.020 0.000 0.781 70 K HN 0.546 nan 8.250 nan 0.000 0.486 71 E N 0.987 121.139 120.200 -0.080 0.000 2.265 71 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 71 E C 0.971 177.485 176.600 -0.143 0.000 0.996 71 E CA 0.868 57.216 56.400 -0.088 0.000 0.832 71 E CB 0.100 29.764 29.700 -0.060 0.000 0.756 71 E HN 0.294 nan 8.360 nan 0.000 0.491 72 K N 0.155 120.433 120.400 -0.203 0.000 2.417 72 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 72 K C 0.017 176.206 176.600 -0.685 0.000 1.023 72 K CA -0.193 55.892 56.287 -0.336 0.000 1.122 72 K CB 0.985 33.322 32.500 -0.271 0.000 0.850 72 K HN -0.077 nan 8.250 nan 0.000 0.521 73 A N 1.747 124.257 122.820 -0.517 0.000 2.273 73 A HA 0.461 4.781 4.320 -0.000 0.000 0.315 73 A C -0.256 177.193 177.584 -0.225 0.000 1.256 73 A CA -0.672 51.041 52.037 -0.540 0.000 0.851 73 A CB 0.322 19.226 19.000 -0.160 0.000 1.172 73 A HN 0.145 nan 8.150 nan 0.000 0.508 74 I N 4.402 124.881 120.570 -0.153 0.000 2.472 74 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 74 I C -1.578 174.525 176.117 -0.024 0.000 1.016 74 I CA -1.799 59.464 61.300 -0.061 0.000 1.348 74 I CB 1.437 39.422 38.000 -0.024 0.000 1.417 74 I HN 0.530 nan 8.210 nan 0.000 0.521 75 P HA 0.031 nan 4.420 nan 0.000 0.269 75 P C 0.006 177.257 177.300 -0.080 0.000 1.215 75 P CA -0.345 62.726 63.100 -0.048 0.000 0.780 75 P CB 0.979 32.652 31.700 -0.045 0.000 0.898 76 K N 0.483 120.818 120.400 -0.107 0.000 2.281 76 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 76 K C 0.993 177.489 176.600 -0.173 0.000 1.046 76 K CA 1.220 57.398 56.287 -0.181 0.000 0.938 76 K CB -0.130 32.271 32.500 -0.166 0.000 0.737 76 K HN 0.499 nan 8.250 nan 0.000 0.458 77 D N -1.049 119.287 120.400 -0.108 0.000 2.478 77 D HA 0.070 4.710 4.640 -0.000 0.000 0.263 77 D C 0.059 176.324 176.300 -0.059 0.000 1.153 77 D CA 0.069 54.021 54.000 -0.080 0.000 1.038 77 D CB 1.075 41.841 40.800 -0.057 0.000 1.120 77 D HN 0.117 nan 8.370 nan 0.000 0.564 78 Q N -1.301 118.479 119.800 -0.034 0.000 2.224 78 Q HA -0.284 4.056 4.340 -0.000 0.000 0.189 78 Q C -0.057 175.944 176.000 0.002 0.000 0.639 78 Q CA 1.130 56.925 55.803 -0.014 0.000 1.436 78 Q CB -0.790 27.937 28.738 -0.018 0.000 1.626 78 Q HN 0.361 nan 8.270 nan 0.000 0.768 79 R N -0.398 120.091 120.500 -0.019 0.000 2.638 79 R HA 0.121 4.461 4.340 -0.000 0.000 0.268 79 R C 0.844 177.214 176.300 0.118 0.000 1.006 79 R CA 1.243 57.353 56.100 0.017 0.000 1.088 79 R CB 0.344 30.566 30.300 -0.130 0.000 0.950 79 R HN 0.323 nan 8.270 nan 0.000 0.419 80 A N 1.829 124.773 122.820 0.206 0.000 2.377 80 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 80 A C 0.458 178.174 177.584 0.220 0.000 1.359 80 A CA 0.245 52.395 52.037 0.188 0.000 1.026 80 A CB -0.178 18.891 19.000 0.114 0.000 1.224 80 A HN 0.794 nan 8.150 nan 0.000 0.528 81 T N -0.848 113.884 114.554 0.296 0.000 2.589 81 T HA 0.261 4.611 4.350 -0.000 0.000 0.342 81 T C 0.504 175.204 174.700 -0.001 0.000 1.044 81 T CA 0.506 62.678 62.100 0.119 0.000 1.020 81 T CB -0.385 68.493 68.868 0.015 0.000 1.070 81 T HN 0.130 nan 8.240 nan 0.000 0.524 82 T N 3.098 117.547 114.554 -0.175 0.000 2.853 82 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 82 T C -1.524 172.962 174.700 -0.357 0.000 0.978 82 T CA -0.773 61.241 62.100 -0.144 0.000 1.152 82 T CB 0.740 69.550 68.868 -0.096 0.000 0.914 82 T HN 0.469 nan 8.240 nan 0.000 0.539 83 P HA 0.012 nan 4.420 nan 0.000 0.230 83 P C -0.467 176.697 177.300 -0.227 0.000 1.158 83 P CA 0.821 63.877 63.100 -0.073 0.000 0.769 83 P CB 0.103 31.812 31.700 0.015 0.000 0.807 84 Y N -1.421 118.787 120.300 -0.153 0.000 2.420 84 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 84 Y C 0.886 176.692 175.900 -0.156 0.000 1.094 84 Y CA -1.494 56.543 58.100 -0.104 0.000 1.126 84 Y CB 0.639 39.065 38.460 -0.056 0.000 1.217 84 Y HN -0.257 nan 8.280 nan 0.000 0.462 85 M N 3.679 123.314 119.600 0.058 0.000 2.227 85 M HA 0.131 4.611 4.480 -0.000 0.000 0.349 85 M C 0.203 176.520 176.300 0.027 0.000 1.443 85 M CA -0.233 55.068 55.300 0.002 0.000 1.110 85 M CB 0.321 32.935 32.600 0.023 0.000 1.773 85 M HN 0.908 nan 8.290 nan 0.000 0.463 86 T N 2.471 117.034 114.554 0.015 0.000 2.926 86 T HA 0.145 4.495 4.350 -0.000 0.000 0.307 86 T C 1.097 175.849 174.700 0.087 0.000 1.059 86 T CA -0.150 61.994 62.100 0.073 0.000 1.122 86 T CB 0.716 69.655 68.868 0.118 0.000 0.972 86 T HN 0.894 nan 8.240 nan 0.000 0.545 87 K N 1.617 122.055 120.400 0.064 0.000 2.160 87 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 87 K C 1.370 177.879 176.600 -0.151 0.000 1.047 87 K CA 1.701 57.940 56.287 -0.081 0.000 0.930 87 K CB -0.686 31.697 32.500 -0.195 0.000 0.720 87 K HN 0.725 nan 8.250 nan 0.000 0.450 88 Y N 2.148 122.442 120.300 -0.010 0.000 2.163 88 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 88 Y C 2.337 178.235 175.900 -0.003 0.000 1.136 88 Y CA 1.215 59.312 58.100 -0.006 0.000 1.147 88 Y CB -0.478 37.979 38.460 -0.006 0.000 0.987 88 Y HN 0.139 nan 8.280 nan 0.000 0.509 89 E N 0.461 120.761 120.200 0.165 0.000 2.026 89 E HA -0.345 4.005 4.350 -0.000 0.000 0.206 89 E C 2.255 178.888 176.600 0.054 0.000 1.028 89 E CA 1.986 58.439 56.400 0.089 0.000 0.845 89 E CB -0.415 29.318 29.700 0.055 0.000 0.772 89 E HN 0.477 nan 8.360 nan 0.000 0.462 90 R N 1.315 121.836 120.500 0.034 0.000 2.119 90 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 90 R C 2.247 178.551 176.300 0.007 0.000 1.146 90 R CA 1.860 57.972 56.100 0.019 0.000 0.962 90 R CB -0.594 29.711 30.300 0.009 0.000 0.863 90 R HN 0.172 nan 8.270 nan 0.000 0.442 91 A N 0.954 123.767 122.820 -0.012 0.000 1.908 91 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 91 A C 2.354 179.940 177.584 0.002 0.000 1.181 91 A CA 1.732 53.753 52.037 -0.027 0.000 0.627 91 A CB -0.644 18.311 19.000 -0.074 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.445 92 R N -0.392 120.124 120.500 0.027 0.000 2.062 92 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 92 R C 2.014 178.332 176.300 0.030 0.000 1.125 92 R CA 1.205 57.325 56.100 0.034 0.000 0.966 92 R CB -0.363 29.969 30.300 0.054 0.000 0.861 92 R HN 0.529 nan 8.270 nan 0.000 0.433 93 I N 1.229 121.820 120.570 0.034 0.000 2.091 93 I HA -0.377 3.793 4.170 -0.000 0.000 0.239 93 I C 2.372 178.505 176.117 0.027 0.000 1.061 93 I CA 1.539 62.860 61.300 0.035 0.000 1.317 93 I CB -0.545 37.479 38.000 0.040 0.000 1.031 93 I HN 0.266 nan 8.210 nan 0.000 0.401 94 L N 0.640 121.875 121.223 0.020 0.000 1.997 94 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 94 L C 2.690 179.565 176.870 0.008 0.000 1.074 94 L CA 1.970 56.817 54.840 0.012 0.000 0.763 94 L CB -1.185 40.876 42.059 0.004 0.000 0.890 94 L HN 0.388 nan 8.230 nan 0.000 0.434 95 G N -1.362 107.442 108.800 0.008 0.000 2.484 95 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 95 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 95 G C 1.465 176.370 174.900 0.008 0.000 1.219 95 G CA 1.252 46.355 45.100 0.005 0.000 0.791 95 G HN 0.289 nan 8.290 nan 0.000 0.550 96 T N 0.624 115.187 114.554 0.015 0.000 2.620 96 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 96 T C 2.450 177.158 174.700 0.014 0.000 1.044 96 T CA 1.974 64.084 62.100 0.017 0.000 1.161 96 T CB -0.192 68.691 68.868 0.026 0.000 0.862 96 T HN 0.239 nan 8.240 nan 0.000 0.438 97 R N 1.316 121.827 120.500 0.017 0.000 2.096 97 R HA 0.122 4.462 4.340 -0.000 0.000 0.235 97 R C 2.374 178.670 176.300 -0.007 0.000 1.127 97 R CA 1.639 57.746 56.100 0.012 0.000 0.968 97 R CB -1.028 29.286 30.300 0.023 0.000 0.861 97 R HN 0.393 nan 8.270 nan 0.000 0.440 98 A N 0.800 123.616 122.820 -0.005 0.000 1.858 98 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 98 A C 1.980 179.555 177.584 -0.015 0.000 1.190 98 A CA 1.526 53.555 52.037 -0.013 0.000 0.617 98 A CB -0.921 18.073 19.000 -0.009 0.000 0.827 98 A HN 0.350 nan 8.150 nan 0.000 0.443 99 L N 0.344 121.563 121.223 -0.008 0.000 1.990 99 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 99 L C 2.428 179.291 176.870 -0.012 0.000 1.072 99 L CA 2.612 57.448 54.840 -0.007 0.000 0.755 99 L CB -1.471 40.587 42.059 -0.001 0.000 0.889 99 L HN 0.584 nan 8.230 nan 0.000 0.432 100 Q N -0.606 119.188 119.800 -0.011 0.000 2.096 100 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 100 Q C 2.306 178.284 176.000 -0.037 0.000 0.982 100 Q CA 2.067 57.861 55.803 -0.017 0.000 0.850 100 Q CB -0.273 28.460 28.738 -0.008 0.000 0.901 100 Q HN 0.598 nan 8.270 nan 0.000 0.422 101 I N 1.122 121.662 120.570 -0.050 0.000 2.286 101 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 101 I C 2.527 178.612 176.117 -0.052 0.000 1.115 101 I CA 1.360 62.617 61.300 -0.071 0.000 1.392 101 I CB -0.436 37.520 38.000 -0.074 0.000 1.065 101 I HN 0.234 nan 8.210 nan 0.000 0.418 102 S N 0.469 116.148 115.700 -0.036 0.000 2.515 102 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 102 S C 1.740 176.326 174.600 -0.024 0.000 0.987 102 S CA 0.567 58.751 58.200 -0.027 0.000 0.936 102 S CB -0.136 63.053 63.200 -0.019 0.000 0.766 102 S HN 0.355 nan 8.310 nan 0.000 0.528 103 M N 1.273 120.858 119.600 -0.025 0.000 2.495 103 M HA 0.255 4.735 4.480 -0.000 0.000 0.237 103 M C -0.046 176.240 176.300 -0.023 0.000 1.131 103 M CA 0.191 55.479 55.300 -0.019 0.000 1.032 103 M CB -0.859 31.732 32.600 -0.014 0.000 1.513 103 M HN 0.309 nan 8.290 nan 0.000 0.488 104 N N 0.413 119.093 118.700 -0.033 0.000 2.920 104 N HA -0.094 4.646 4.740 -0.000 0.000 0.247 104 N C -0.220 175.264 175.510 -0.044 0.000 1.123 104 N CA 0.674 53.702 53.050 -0.037 0.000 0.711 104 N CB -1.132 37.340 38.487 -0.024 0.000 1.065 104 N HN 0.460 nan 8.380 nan 0.000 0.554 105 A N 0.446 123.230 122.820 -0.061 0.000 2.259 105 A HA 0.685 5.005 4.320 -0.000 0.000 0.278 105 A C -1.944 175.557 177.584 -0.138 0.000 1.107 105 A CA -0.736 51.256 52.037 -0.075 0.000 0.828 105 A CB 0.130 19.086 19.000 -0.073 0.000 1.111 105 A HN 0.006 nan 8.150 nan 0.000 0.498 106 P HA 0.408 nan 4.420 nan 0.000 0.279 106 P C -1.154 175.739 177.300 -0.678 0.000 1.239 106 P CA -0.221 62.703 63.100 -0.293 0.000 0.789 106 P CB 1.003 32.632 31.700 -0.119 0.000 0.933 107 V N 3.739 123.349 119.914 -0.507 0.000 2.398 107 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 107 V C 0.433 176.266 176.094 -0.434 0.000 1.026 107 V CA -0.182 61.802 62.300 -0.528 0.000 0.868 107 V CB 0.683 32.367 31.823 -0.231 0.000 0.982 107 V HN 0.498 nan 8.190 nan 0.000 0.443 108 F N 3.213 123.165 119.950 0.003 0.000 2.663 108 F HA 0.380 4.907 4.527 -0.000 0.000 0.299 108 F C 0.350 176.152 175.800 0.003 0.000 1.143 108 F CA -0.188 57.814 58.000 0.003 0.000 1.387 108 F CB 0.374 39.376 39.000 0.004 0.000 1.019 108 F HN 0.267 nan 8.300 nan 0.000 0.523 109 V N -1.181 118.788 119.914 0.091 0.000 3.049 109 V HA 0.165 4.285 4.120 -0.000 0.000 0.309 109 V C -0.653 175.458 176.094 0.029 0.000 1.148 109 V CA -1.387 60.951 62.300 0.064 0.000 0.990 109 V CB 2.385 34.236 31.823 0.047 0.000 1.039 109 V HN -0.116 nan 8.190 nan 0.000 0.430 110 D N 2.640 123.056 120.400 0.027 0.000 2.371 110 D HA 0.291 4.931 4.640 -0.000 0.000 0.256 110 D C -0.532 175.772 176.300 0.006 0.000 1.193 110 D CA -0.113 53.896 54.000 0.015 0.000 0.881 110 D CB 1.538 42.347 40.800 0.016 0.000 1.143 110 D HN 0.193 nan 8.370 nan 0.000 0.473 111 L N 2.569 123.790 121.223 -0.003 0.000 2.407 111 L HA 0.064 4.404 4.340 -0.000 0.000 0.282 111 L C 1.540 178.408 176.870 -0.003 0.000 1.110 111 L CA 0.249 55.084 54.840 -0.007 0.000 0.863 111 L CB -0.125 41.925 42.059 -0.015 0.000 1.207 111 L HN 0.353 nan 8.230 nan 0.000 0.454 112 E N 2.719 122.919 120.200 -0.001 0.000 2.385 112 E HA 0.082 4.432 4.350 -0.000 0.000 0.201 112 E C 1.236 177.835 176.600 -0.002 0.000 1.250 112 E CA 0.617 57.017 56.400 0.001 0.000 1.104 112 E CB -0.284 29.417 29.700 0.002 0.000 1.174 112 E HN 0.964 nan 8.360 nan 0.000 0.461 113 G N 0.278 109.076 108.800 -0.004 0.000 2.201 113 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 113 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 113 G C 0.085 174.981 174.900 -0.007 0.000 0.994 113 G CA -0.299 44.798 45.100 -0.005 0.000 0.644 113 G HN 0.276 nan 8.290 nan 0.000 0.508 114 E N 0.628 120.823 120.200 -0.008 0.000 2.438 114 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 114 E C 1.363 177.956 176.600 -0.013 0.000 1.103 114 E CA 1.273 57.667 56.400 -0.010 0.000 0.959 114 E CB 0.773 30.467 29.700 -0.010 0.000 0.958 114 E HN 0.749 nan 8.360 nan 0.000 0.447 115 T N -3.115 111.431 114.554 -0.014 0.000 3.252 115 T HA 0.024 4.374 4.350 -0.000 0.000 0.295 115 T C -0.154 174.536 174.700 -0.017 0.000 0.897 115 T CA -0.524 61.566 62.100 -0.016 0.000 0.905 115 T CB 0.276 69.136 68.868 -0.013 0.000 1.202 115 T HN 0.299 nan 8.240 nan 0.000 0.592 116 D N 2.646 123.036 120.400 -0.016 0.000 2.193 116 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 116 D C -1.521 174.768 176.300 -0.019 0.000 1.064 116 D CA -2.185 51.806 54.000 -0.016 0.000 0.845 116 D CB 2.949 43.741 40.800 -0.012 0.000 1.148 116 D HN -0.064 nan 8.370 nan 0.000 0.464 117 P HA -0.195 nan 4.420 nan 0.000 0.213 117 P C 1.734 179.022 177.300 -0.020 0.000 1.170 117 P CA 0.685 63.770 63.100 -0.025 0.000 0.902 117 P CB 0.275 31.960 31.700 -0.024 0.000 0.789 118 L N -0.451 120.763 121.223 -0.015 0.000 2.265 118 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 118 L C 2.659 179.523 176.870 -0.010 0.000 1.117 118 L CA 1.648 56.482 54.840 -0.011 0.000 0.782 118 L CB -1.128 40.925 42.059 -0.010 0.000 0.914 118 L HN -0.229 nan 8.230 nan 0.000 0.441 119 R N -0.523 119.970 120.500 -0.011 0.000 2.100 119 R HA 0.084 4.424 4.340 -0.000 0.000 0.220 119 R C 2.188 178.482 176.300 -0.009 0.000 1.091 119 R CA 1.305 57.400 56.100 -0.009 0.000 0.986 119 R CB -0.251 30.043 30.300 -0.010 0.000 0.888 119 R HN 0.459 nan 8.270 nan 0.000 0.444 120 I N 0.331 120.891 120.570 -0.016 0.000 2.252 120 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 120 I C 2.314 178.422 176.117 -0.014 0.000 1.102 120 I CA 1.180 62.468 61.300 -0.020 0.000 1.385 120 I CB -0.419 37.559 38.000 -0.036 0.000 1.064 120 I HN 0.290 nan 8.210 nan 0.000 0.414 121 A N 1.137 123.949 122.820 -0.013 0.000 1.851 121 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 121 A C 2.380 179.968 177.584 0.007 0.000 1.195 121 A CA 1.779 53.815 52.037 -0.003 0.000 0.622 121 A CB -0.732 18.266 19.000 -0.002 0.000 0.831 121 A HN 0.310 nan 8.150 nan 0.000 0.444 122 M N -0.694 118.908 119.600 0.004 0.000 2.143 122 M HA -0.266 4.214 4.480 -0.000 0.000 0.258 122 M C 2.259 178.566 176.300 0.012 0.000 1.071 122 M CA 2.399 57.703 55.300 0.007 0.000 1.088 122 M CB -0.596 32.005 32.600 0.002 0.000 1.360 122 M HN 0.612 nan 8.290 nan 0.000 0.404 123 K N 0.817 121.223 120.400 0.010 0.000 1.973 123 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 123 K C 1.692 178.308 176.600 0.026 0.000 1.045 123 K CA 1.622 57.918 56.287 0.014 0.000 0.937 123 K CB -0.130 32.376 32.500 0.009 0.000 0.721 123 K HN 0.290 nan 8.250 nan 0.000 0.438 124 E N 0.507 120.724 120.200 0.029 0.000 2.108 124 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 124 E C 1.974 178.608 176.600 0.056 0.000 1.022 124 E CA 1.622 58.055 56.400 0.055 0.000 0.823 124 E CB -0.293 29.445 29.700 0.062 0.000 0.744 124 E HN 0.289 nan 8.360 nan 0.000 0.456 125 L N 0.013 121.262 121.223 0.043 0.000 2.549 125 L HA -0.068 4.272 4.340 -0.000 0.000 0.230 125 L C 1.813 178.704 176.870 0.035 0.000 1.162 125 L CA 1.270 56.135 54.840 0.040 0.000 0.834 125 L CB -0.014 42.065 42.059 0.032 0.000 0.947 125 L HN 0.030 nan 8.230 nan 0.000 0.452 126 A N -1.472 121.367 122.820 0.031 0.000 2.115 126 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 126 A C 1.873 179.474 177.584 0.028 0.000 1.169 126 A CA 0.355 52.408 52.037 0.027 0.000 0.787 126 A CB -0.118 18.895 19.000 0.022 0.000 0.858 126 A HN 0.500 nan 8.150 nan 0.000 0.474 127 E N -0.117 120.103 120.200 0.034 0.000 2.444 127 E HA 0.129 4.479 4.350 -0.000 0.000 0.191 127 E C -0.381 176.241 176.600 0.036 0.000 1.041 127 E CA -0.311 56.109 56.400 0.033 0.000 0.883 127 E CB 0.002 29.725 29.700 0.039 0.000 1.024 127 E HN 0.414 nan 8.360 nan 0.000 0.470 128 K N 0.946 121.369 120.400 0.039 0.000 2.948 128 K HA -0.233 4.087 4.320 -0.000 0.000 0.253 128 K C -0.312 176.315 176.600 0.045 0.000 0.970 128 K CA 0.624 56.935 56.287 0.040 0.000 0.716 128 K CB -0.750 31.767 32.500 0.030 0.000 1.249 128 K HN 0.083 nan 8.250 nan 0.000 0.483 129 K N 0.836 121.276 120.400 0.066 0.000 3.129 129 K HA 0.221 4.541 4.320 -0.000 0.000 0.241 129 K C -0.159 176.536 176.600 0.158 0.000 1.239 129 K CA 0.107 56.446 56.287 0.087 0.000 1.239 129 K CB 0.157 32.728 32.500 0.118 0.000 1.347 129 K HN 0.224 nan 8.250 nan 0.000 0.435 130 I N 2.563 123.203 120.570 0.118 0.000 2.382 130 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 130 I C -1.643 174.532 176.117 0.097 0.000 1.002 130 I CA -2.268 59.126 61.300 0.158 0.000 1.135 130 I CB 1.892 39.959 38.000 0.112 0.000 1.288 130 I HN -0.021 nan 8.210 nan 0.000 0.448 131 P HA 0.086 nan 4.420 nan 0.000 0.271 131 P C -0.393 176.935 177.300 0.047 0.000 1.535 131 P CA 0.503 63.618 63.100 0.025 0.000 0.820 131 P CB -0.050 31.650 31.700 -0.001 0.000 1.606 132 L N -0.191 121.066 121.223 0.057 0.000 2.331 132 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 132 L C 0.069 176.966 176.870 0.045 0.000 1.022 132 L CA -1.206 53.664 54.840 0.051 0.000 0.812 132 L CB 2.470 44.565 42.059 0.060 0.000 1.257 132 L HN -0.302 nan 8.230 nan 0.000 0.435 133 V N 3.685 123.621 119.914 0.036 0.000 2.407 133 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 133 V C 0.101 176.220 176.094 0.042 0.000 1.018 133 V CA -0.383 61.940 62.300 0.038 0.000 0.842 133 V CB 1.960 33.785 31.823 0.004 0.000 0.996 133 V HN 0.502 nan 8.190 nan 0.000 0.426 134 I N 5.138 125.756 120.570 0.080 0.000 2.352 134 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 134 I C 0.626 176.791 176.117 0.080 0.000 1.036 134 I CA -0.100 61.247 61.300 0.078 0.000 1.336 134 I CB 0.742 38.791 38.000 0.081 0.000 1.407 134 I HN 0.560 nan 8.210 nan 0.000 0.497 135 R N 7.457 127.969 120.500 0.021 0.000 2.233 135 R HA 0.354 4.694 4.340 -0.000 0.000 0.334 135 R C -0.623 175.678 176.300 0.001 0.000 1.037 135 R CA -0.630 55.408 56.100 -0.103 0.000 0.920 135 R CB 0.469 30.584 30.300 -0.308 0.000 1.137 135 R HN 0.551 nan 8.270 nan 0.000 0.492 136 R N 3.816 124.352 120.500 0.060 0.000 2.248 136 R HA 0.128 4.468 4.340 -0.000 0.000 0.328 136 R C -0.855 175.519 176.300 0.124 0.000 1.067 136 R CA -0.219 55.956 56.100 0.126 0.000 0.924 136 R CB 0.545 30.906 30.300 0.101 0.000 1.013 136 R HN 0.451 nan 8.270 nan 0.000 0.454 137 Y N 2.500 122.877 120.300 0.129 0.000 2.301 137 Y HA 0.263 4.813 4.550 0.000 0.000 0.325 137 Y C 0.669 176.631 175.900 0.104 0.000 1.203 137 Y CA -0.415 57.782 58.100 0.162 0.000 1.255 137 Y CB 0.834 39.371 38.460 0.128 0.000 1.232 137 Y HN 0.300 nan 8.280 nan 0.000 0.501 138 L N 4.762 126.118 121.223 0.222 0.000 2.352 138 L HA 0.366 4.706 4.340 -0.000 0.000 0.269 138 L C -1.179 175.761 176.870 0.116 0.000 1.034 138 L CA -1.981 52.937 54.840 0.131 0.000 0.806 138 L CB 1.542 43.652 42.059 0.084 0.000 1.244 138 L HN 0.456 nan 8.230 nan 0.000 0.447 139 P HA -0.254 nan 4.420 nan 0.000 0.218 139 P C 0.602 177.934 177.300 0.053 0.000 1.154 139 P CA 1.811 64.943 63.100 0.053 0.000 0.872 139 P CB -0.034 31.686 31.700 0.033 0.000 0.790 140 D N -1.637 118.790 120.400 0.046 0.000 2.363 140 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 140 D C 1.569 177.897 176.300 0.047 0.000 0.994 140 D CA 1.144 55.165 54.000 0.034 0.000 0.890 140 D CB -0.621 40.188 40.800 0.015 0.000 0.906 140 D HN 0.381 nan 8.370 nan 0.000 0.530 141 G N -0.189 108.664 108.800 0.088 0.000 2.284 141 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 141 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 141 G C 0.378 175.329 174.900 0.085 0.000 1.009 141 G CA 0.179 45.361 45.100 0.136 0.000 0.625 141 G HN 0.757 nan 8.290 nan 0.000 0.501 142 S N 1.233 116.912 115.700 -0.034 0.000 2.576 142 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 142 S C 0.016 174.522 174.600 -0.156 0.000 1.339 142 S CA 0.246 58.317 58.200 -0.215 0.000 1.039 142 S CB 1.039 64.136 63.200 -0.171 0.000 0.902 142 S HN 1.521 nan 8.310 nan 0.000 0.516 143 F N -1.159 118.703 119.950 -0.146 0.000 2.639 143 F HA 0.825 5.352 4.527 -0.000 0.000 0.339 143 F C -0.327 175.407 175.800 -0.111 0.000 1.071 143 F CA -1.739 56.120 58.000 -0.235 0.000 0.994 143 F CB 0.694 39.306 39.000 -0.645 0.000 1.341 143 F HN 0.564 nan 8.300 nan 0.000 0.498 144 E N 0.081 120.498 120.200 0.362 0.000 2.256 144 E HA 0.376 4.726 4.350 -0.000 0.000 0.267 144 E C -1.759 174.999 176.600 0.262 0.000 0.892 144 E CA -0.929 55.662 56.400 0.318 0.000 0.775 144 E CB 2.356 32.306 29.700 0.417 0.000 1.207 144 E HN 0.522 nan 8.360 nan 0.000 0.420 145 D N 1.289 121.757 120.400 0.114 0.000 2.391 145 D HA 0.407 5.047 4.640 -0.000 0.000 0.245 145 D C -1.294 174.997 176.300 -0.016 0.000 1.069 145 D CA -0.209 53.818 54.000 0.046 0.000 0.831 145 D CB 0.795 41.553 40.800 -0.071 0.000 1.204 145 D HN 0.170 nan 8.370 nan 0.000 0.503 146 W N 0.906 122.185 121.300 -0.034 0.000 2.882 146 W HA 0.530 5.190 4.660 -0.000 0.000 0.345 146 W C -0.231 176.275 176.519 -0.021 0.000 1.125 146 W CA -0.913 56.421 57.345 -0.019 0.000 1.167 146 W CB 1.330 30.787 29.460 -0.005 0.000 1.431 146 W HN 0.229 nan 8.180 nan 0.000 0.543 147 S N -0.429 115.401 115.700 0.215 0.000 2.482 147 S HA 0.414 4.884 4.470 -0.000 0.000 0.303 147 S C 0.515 175.188 174.600 0.122 0.000 1.091 147 S CA -0.590 57.680 58.200 0.117 0.000 1.057 147 S CB 1.249 64.478 63.200 0.048 0.000 1.031 147 S HN 0.671 nan 8.310 nan 0.000 0.485 148 V N 0.405 120.372 119.914 0.089 0.000 2.439 148 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 148 V C 2.302 178.434 176.094 0.064 0.000 1.074 148 V CA 2.284 64.629 62.300 0.074 0.000 1.076 148 V CB -1.561 30.299 31.823 0.061 0.000 0.664 148 V HN 1.017 nan 8.190 nan 0.000 0.461 149 E N 0.650 120.882 120.200 0.052 0.000 2.012 149 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 149 E C 2.241 178.868 176.600 0.046 0.000 1.007 149 E CA 1.937 58.358 56.400 0.035 0.000 0.816 149 E CB -0.192 29.517 29.700 0.015 0.000 0.762 149 E HN 0.798 nan 8.360 nan 0.000 0.451 150 E N 0.588 120.829 120.200 0.067 0.000 2.002 150 E HA -0.180 4.170 4.350 -0.000 0.000 0.205 150 E C 0.641 177.308 176.600 0.111 0.000 1.020 150 E CA 0.690 57.147 56.400 0.094 0.000 0.856 150 E CB -0.487 29.307 29.700 0.157 0.000 0.788 150 E HN 0.243 nan 8.360 nan 0.000 0.477 151 L N 2.302 123.632 121.223 0.179 0.000 2.837 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.300 151 L C 0.390 177.265 176.870 0.008 0.000 1.211 151 L CA 0.172 55.067 54.840 0.091 0.000 0.890 151 L CB -0.426 41.675 42.059 0.070 0.000 1.200 151 L HN 0.200 nan 8.230 nan 0.000 0.492 152 I N 4.069 124.585 120.570 -0.089 0.000 2.575 152 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 152 I C 0.242 176.386 176.117 0.045 0.000 1.085 152 I CA -0.378 60.860 61.300 -0.103 0.000 1.403 152 I CB 1.155 38.899 38.000 -0.427 0.000 1.409 152 I HN 0.316 nan 8.210 nan 0.000 0.557 153 V N 2.467 122.425 119.914 0.072 0.000 2.266 153 V HA 0.231 4.351 4.120 -0.000 0.000 0.266 153 V C 0.206 176.361 176.094 0.101 0.000 1.036 153 V CA -0.644 61.709 62.300 0.088 0.000 0.828 153 V CB 0.658 32.512 31.823 0.052 0.000 1.081 153 V HN 0.721 nan 8.190 nan 0.000 0.449 154 D N 2.904 123.395 120.400 0.152 0.000 1.989 154 D HA 0.139 4.779 4.640 -0.000 0.000 0.259 154 D C 1.020 177.348 176.300 0.046 0.000 0.992 154 D CA 0.887 54.951 54.000 0.107 0.000 0.912 154 D CB 0.127 40.984 40.800 0.095 0.000 1.083 154 D HN 0.461 nan 8.370 nan 0.000 0.441 155 L N 0.000 121.234 121.223 0.019 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 155 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502