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 2ja7_1_R 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 0.000 176.854 176.870 -0.027 0.000 1.165 69 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 69 L CB 0.000 42.076 42.059 0.028 0.000 0.961 70 K N 0.131 120.519 120.400 -0.020 0.000 2.589 70 K HA -0.130 4.190 4.320 -0.001 0.000 0.195 70 K C 1.087 177.641 176.600 -0.078 0.000 1.040 70 K CA 0.869 57.135 56.287 -0.034 0.000 0.950 70 K CB 0.120 32.614 32.500 -0.011 0.000 0.781 70 K HN 0.553 nan 8.250 nan 0.000 0.486 71 E N 0.922 121.077 120.200 -0.075 0.000 2.268 71 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 71 E C 1.025 177.541 176.600 -0.140 0.000 0.995 71 E CA 0.836 57.186 56.400 -0.084 0.000 0.836 71 E CB 0.118 29.783 29.700 -0.058 0.000 0.763 71 E HN 0.285 nan 8.360 nan 0.000 0.491 72 K N 0.184 120.465 120.400 -0.199 0.000 2.417 72 K HA 0.202 4.522 4.320 -0.001 0.000 0.196 72 K C 0.028 176.206 176.600 -0.702 0.000 1.023 72 K CA -0.201 55.881 56.287 -0.342 0.000 1.122 72 K CB 0.993 33.328 32.500 -0.275 0.000 0.850 72 K HN -0.078 nan 8.250 nan 0.000 0.521 73 A N 1.731 124.250 122.820 -0.503 0.000 2.258 73 A HA 0.454 4.774 4.320 -0.001 0.000 0.316 73 A C -0.291 177.176 177.584 -0.194 0.000 1.279 73 A CA -0.656 51.087 52.037 -0.490 0.000 0.876 73 A CB 0.293 19.255 19.000 -0.064 0.000 1.170 73 A HN 0.147 nan 8.150 nan 0.000 0.520 74 I N 4.671 125.166 120.570 -0.125 0.000 2.428 74 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 74 I C -1.551 174.556 176.117 -0.016 0.000 1.019 74 I CA -1.794 59.476 61.300 -0.050 0.000 1.351 74 I CB 1.448 39.434 38.000 -0.023 0.000 1.412 74 I HN 0.543 nan 8.210 nan 0.000 0.513 75 P HA -0.016 nan 4.420 nan 0.000 0.268 75 P C 0.027 177.275 177.300 -0.087 0.000 1.208 75 P CA -0.251 62.819 63.100 -0.050 0.000 0.777 75 P CB 0.966 32.639 31.700 -0.046 0.000 0.875 76 K N 0.390 120.723 120.400 -0.113 0.000 2.280 76 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 76 K C 0.998 177.489 176.600 -0.181 0.000 1.047 76 K CA 1.099 57.273 56.287 -0.188 0.000 0.942 76 K CB -0.099 32.299 32.500 -0.169 0.000 0.739 76 K HN 0.495 nan 8.250 nan 0.000 0.457 77 D N -0.940 119.392 120.400 -0.113 0.000 2.478 77 D HA 0.069 4.709 4.640 -0.001 0.000 0.263 77 D C -0.003 176.258 176.300 -0.065 0.000 1.153 77 D CA 0.056 54.005 54.000 -0.084 0.000 1.038 77 D CB 1.079 41.844 40.800 -0.059 0.000 1.120 77 D HN 0.095 nan 8.370 nan 0.000 0.564 78 Q N -1.209 118.568 119.800 -0.038 0.000 2.284 78 Q HA -0.281 4.059 4.340 -0.001 0.000 0.205 78 Q C -0.038 175.959 176.000 -0.005 0.000 0.682 78 Q CA 1.068 56.861 55.803 -0.018 0.000 1.401 78 Q CB -0.846 27.879 28.738 -0.020 0.000 1.643 78 Q HN 0.358 nan 8.270 nan 0.000 0.717 79 R N -0.386 120.096 120.500 -0.031 0.000 2.697 79 R HA 0.142 4.482 4.340 -0.001 0.000 0.265 79 R C 0.880 177.243 176.300 0.106 0.000 1.009 79 R CA 1.223 57.320 56.100 -0.005 0.000 1.099 79 R CB 0.348 30.545 30.300 -0.172 0.000 0.965 79 R HN 0.315 nan 8.270 nan 0.000 0.428 80 A N 1.725 124.664 122.820 0.199 0.000 2.263 80 A HA 0.120 4.439 4.320 -0.001 0.000 0.200 80 A C 0.531 178.252 177.584 0.228 0.000 1.428 80 A CA 0.244 52.395 52.037 0.190 0.000 1.050 80 A CB -0.228 18.842 19.000 0.116 0.000 1.226 80 A HN 0.801 nan 8.150 nan 0.000 0.501 81 T N -0.682 114.059 114.554 0.311 0.000 2.718 81 T HA 0.220 4.569 4.350 -0.001 0.000 0.377 81 T C 0.531 175.252 174.700 0.035 0.000 1.072 81 T CA 0.591 62.780 62.100 0.148 0.000 1.065 81 T CB -0.437 68.473 68.868 0.069 0.000 1.194 81 T HN 0.128 nan 8.240 nan 0.000 0.517 82 T N 2.853 117.319 114.554 -0.147 0.000 2.851 82 T HA 0.301 4.650 4.350 -0.001 0.000 0.298 82 T C -1.553 172.938 174.700 -0.348 0.000 0.977 82 T CA -0.935 61.092 62.100 -0.122 0.000 1.126 82 T CB 1.019 69.839 68.868 -0.081 0.000 0.916 82 T HN 0.450 nan 8.240 nan 0.000 0.529 83 P HA 0.021 nan 4.420 nan 0.000 0.226 83 P C -0.425 176.713 177.300 -0.271 0.000 1.153 83 P CA 0.751 63.764 63.100 -0.146 0.000 0.777 83 P CB 0.099 31.812 31.700 0.021 0.000 0.794 84 Y N -1.120 119.071 120.300 -0.182 0.000 2.352 84 Y HA 0.373 4.923 4.550 -0.001 0.000 0.326 84 Y C 1.000 176.797 175.900 -0.173 0.000 1.166 84 Y CA -1.378 56.647 58.100 -0.124 0.000 1.182 84 Y CB 0.418 38.837 38.460 -0.069 0.000 1.216 84 Y HN -0.231 nan 8.280 nan 0.000 0.474 85 M N 3.650 123.269 119.600 0.033 0.000 2.184 85 M HA 0.161 4.640 4.480 -0.001 0.000 0.351 85 M C 0.099 176.414 176.300 0.025 0.000 1.395 85 M CA -0.356 54.936 55.300 -0.014 0.000 1.117 85 M CB 0.330 32.933 32.600 0.005 0.000 1.708 85 M HN 0.906 nan 8.290 nan 0.000 0.468 86 T N 2.362 116.925 114.554 0.015 0.000 2.926 86 T HA 0.151 4.500 4.350 -0.001 0.000 0.307 86 T C 1.087 175.844 174.700 0.095 0.000 1.059 86 T CA -0.209 61.937 62.100 0.077 0.000 1.122 86 T CB 0.697 69.634 68.868 0.115 0.000 0.972 86 T HN 0.889 nan 8.240 nan 0.000 0.545 87 K N 1.396 121.844 120.400 0.080 0.000 2.160 87 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 87 K C 1.373 177.909 176.600 -0.106 0.000 1.047 87 K CA 1.650 57.902 56.287 -0.057 0.000 0.930 87 K CB -0.663 31.730 32.500 -0.179 0.000 0.720 87 K HN 0.726 nan 8.250 nan 0.000 0.450 88 Y N 2.085 122.381 120.300 -0.008 0.000 2.220 88 Y HA -0.048 4.501 4.550 -0.001 0.000 0.291 88 Y C 2.304 178.204 175.900 -0.001 0.000 1.129 88 Y CA 1.020 59.118 58.100 -0.004 0.000 1.161 88 Y CB -0.364 38.094 38.460 -0.003 0.000 0.997 88 Y HN 0.135 nan 8.280 nan 0.000 0.522 89 E N 0.510 120.815 120.200 0.175 0.000 2.007 89 E HA -0.320 4.030 4.350 -0.001 0.000 0.203 89 E C 2.267 178.903 176.600 0.060 0.000 1.020 89 E CA 1.815 58.270 56.400 0.093 0.000 0.845 89 E CB -0.365 29.368 29.700 0.054 0.000 0.779 89 E HN 0.445 nan 8.360 nan 0.000 0.466 90 R N 1.327 121.850 120.500 0.040 0.000 2.119 90 R HA -0.207 4.133 4.340 -0.001 0.000 0.246 90 R C 2.222 178.530 176.300 0.013 0.000 1.146 90 R CA 1.884 57.997 56.100 0.023 0.000 0.962 90 R CB -0.589 29.718 30.300 0.012 0.000 0.863 90 R HN 0.168 nan 8.270 nan 0.000 0.442 91 A N 1.019 123.838 122.820 -0.001 0.000 1.892 91 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 91 A C 2.368 179.958 177.584 0.011 0.000 1.188 91 A CA 1.767 53.795 52.037 -0.016 0.000 0.631 91 A CB -0.682 18.285 19.000 -0.055 0.000 0.822 91 A HN 0.530 nan 8.150 nan 0.000 0.447 92 R N -0.425 120.096 120.500 0.035 0.000 2.090 92 R HA 0.022 4.361 4.340 -0.001 0.000 0.228 92 R C 1.986 178.306 176.300 0.035 0.000 1.110 92 R CA 1.221 57.345 56.100 0.041 0.000 0.973 92 R CB -0.353 29.982 30.300 0.059 0.000 0.869 92 R HN 0.563 nan 8.270 nan 0.000 0.440 93 I N 1.007 121.599 120.570 0.037 0.000 2.099 93 I HA -0.359 3.811 4.170 -0.001 0.000 0.239 93 I C 2.288 178.423 176.117 0.030 0.000 1.066 93 I CA 1.456 62.778 61.300 0.037 0.000 1.324 93 I CB -0.463 37.560 38.000 0.039 0.000 1.037 93 I HN 0.235 nan 8.210 nan 0.000 0.401 94 L N 0.645 121.882 121.223 0.023 0.000 1.997 94 L HA -0.224 4.115 4.340 -0.001 0.000 0.216 94 L C 2.682 179.559 176.870 0.012 0.000 1.074 94 L CA 1.917 56.766 54.840 0.016 0.000 0.763 94 L CB -1.269 40.794 42.059 0.008 0.000 0.890 94 L HN 0.376 nan 8.230 nan 0.000 0.434 95 G N -1.109 107.698 108.800 0.012 0.000 2.604 95 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.216 95 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.216 95 G C 1.448 176.356 174.900 0.013 0.000 1.265 95 G CA 1.390 46.496 45.100 0.010 0.000 0.804 95 G HN 0.291 nan 8.290 nan 0.000 0.579 96 T N 0.637 115.203 114.554 0.019 0.000 2.594 96 T HA -0.272 4.078 4.350 -0.001 0.000 0.266 96 T C 2.430 177.141 174.700 0.019 0.000 1.070 96 T CA 2.128 64.241 62.100 0.021 0.000 1.166 96 T CB -0.241 68.644 68.868 0.029 0.000 0.862 96 T HN 0.260 nan 8.240 nan 0.000 0.436 97 R N 1.387 121.901 120.500 0.023 0.000 2.083 97 R HA -0.009 4.331 4.340 -0.001 0.000 0.237 97 R C 2.432 178.733 176.300 0.002 0.000 1.137 97 R CA 1.941 58.054 56.100 0.021 0.000 0.951 97 R CB -1.167 29.152 30.300 0.031 0.000 0.851 97 R HN 0.411 nan 8.270 nan 0.000 0.434 98 A N 0.924 123.744 122.820 0.001 0.000 1.859 98 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 98 A C 2.027 179.605 177.584 -0.010 0.000 1.198 98 A CA 1.760 53.792 52.037 -0.008 0.000 0.629 98 A CB -1.117 17.881 19.000 -0.005 0.000 0.830 98 A HN 0.378 nan 8.150 nan 0.000 0.446 99 L N 0.253 121.473 121.223 -0.004 0.000 1.991 99 L HA -0.309 4.031 4.340 -0.001 0.000 0.221 99 L C 2.491 179.357 176.870 -0.008 0.000 1.079 99 L CA 2.765 57.603 54.840 -0.004 0.000 0.778 99 L CB -1.512 40.549 42.059 0.003 0.000 0.893 99 L HN 0.623 nan 8.230 nan 0.000 0.437 100 Q N -0.687 119.109 119.800 -0.006 0.000 2.061 100 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 100 Q C 2.298 178.280 176.000 -0.030 0.000 0.984 100 Q CA 2.086 57.883 55.803 -0.011 0.000 0.846 100 Q CB -0.297 28.440 28.738 -0.001 0.000 0.902 100 Q HN 0.609 nan 8.270 nan 0.000 0.421 101 I N 1.298 121.844 120.570 -0.041 0.000 2.264 101 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 101 I C 2.489 178.578 176.117 -0.047 0.000 1.111 101 I CA 1.444 62.706 61.300 -0.063 0.000 1.382 101 I CB -0.524 37.437 38.000 -0.064 0.000 1.060 101 I HN 0.245 nan 8.210 nan 0.000 0.418 102 S N 0.345 116.026 115.700 -0.031 0.000 2.515 102 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 102 S C 1.735 176.322 174.600 -0.022 0.000 0.987 102 S CA 0.548 58.734 58.200 -0.024 0.000 0.936 102 S CB -0.132 63.058 63.200 -0.017 0.000 0.766 102 S HN 0.352 nan 8.310 nan 0.000 0.528 103 M N 1.341 120.928 119.600 -0.022 0.000 2.561 103 M HA 0.247 4.726 4.480 -0.001 0.000 0.238 103 M C 0.016 176.303 176.300 -0.022 0.000 1.131 103 M CA 0.237 55.527 55.300 -0.018 0.000 1.046 103 M CB -0.940 31.653 32.600 -0.012 0.000 1.532 103 M HN 0.312 nan 8.290 nan 0.000 0.497 104 N N -0.050 118.631 118.700 -0.032 0.000 2.926 104 N HA -0.095 4.645 4.740 -0.001 0.000 0.249 104 N C -0.094 175.389 175.510 -0.046 0.000 1.100 104 N CA 0.708 53.736 53.050 -0.037 0.000 0.777 104 N CB -1.146 37.326 38.487 -0.024 0.000 1.112 104 N HN 0.460 nan 8.380 nan 0.000 0.552 105 A N 0.563 123.347 122.820 -0.060 0.000 2.310 105 A HA 0.618 4.937 4.320 -0.001 0.000 0.260 105 A C -1.915 175.586 177.584 -0.138 0.000 1.112 105 A CA -0.526 51.465 52.037 -0.075 0.000 0.804 105 A CB -0.026 18.931 19.000 -0.072 0.000 1.081 105 A HN 0.022 nan 8.150 nan 0.000 0.499 106 P HA 0.431 nan 4.420 nan 0.000 0.285 106 P C -1.206 175.687 177.300 -0.678 0.000 1.259 106 P CA -0.285 62.631 63.100 -0.307 0.000 0.794 106 P CB 1.149 32.750 31.700 -0.166 0.000 0.940 107 V N 3.906 123.509 119.914 -0.518 0.000 2.370 107 V HA 0.245 4.365 4.120 -0.001 0.000 0.279 107 V C 0.458 176.268 176.094 -0.474 0.000 1.029 107 V CA -0.150 61.832 62.300 -0.529 0.000 0.870 107 V CB 0.453 32.136 31.823 -0.234 0.000 0.984 107 V HN 0.496 nan 8.190 nan 0.000 0.451 108 F N 3.268 123.220 119.950 0.003 0.000 2.663 108 F HA 0.365 4.892 4.527 -0.000 0.000 0.299 108 F C 0.393 176.194 175.800 0.002 0.000 1.143 108 F CA -0.147 57.854 58.000 0.002 0.000 1.387 108 F CB 0.338 39.339 39.000 0.003 0.000 1.019 108 F HN 0.270 nan 8.300 nan 0.000 0.523 109 V N -1.098 118.868 119.914 0.087 0.000 3.049 109 V HA 0.171 4.290 4.120 -0.001 0.000 0.309 109 V C -0.613 175.497 176.094 0.027 0.000 1.148 109 V CA -1.386 60.952 62.300 0.063 0.000 0.990 109 V CB 2.399 34.252 31.823 0.049 0.000 1.039 109 V HN -0.117 nan 8.190 nan 0.000 0.430 110 D N 2.573 122.988 120.400 0.025 0.000 2.383 110 D HA 0.287 4.927 4.640 -0.001 0.000 0.252 110 D C -0.544 175.759 176.300 0.004 0.000 1.166 110 D CA -0.127 53.881 54.000 0.013 0.000 0.879 110 D CB 1.582 42.390 40.800 0.014 0.000 1.164 110 D HN 0.190 nan 8.370 nan 0.000 0.462 111 L N 2.620 123.841 121.223 -0.005 0.000 2.407 111 L HA 0.061 4.400 4.340 -0.001 0.000 0.282 111 L C 1.536 178.403 176.870 -0.004 0.000 1.110 111 L CA 0.249 55.084 54.840 -0.008 0.000 0.863 111 L CB -0.169 41.881 42.059 -0.016 0.000 1.207 111 L HN 0.357 nan 8.230 nan 0.000 0.454 112 E N 2.741 122.941 120.200 -0.001 0.000 2.385 112 E HA 0.064 4.413 4.350 -0.001 0.000 0.201 112 E C 1.287 177.886 176.600 -0.002 0.000 1.250 112 E CA 0.637 57.037 56.400 0.000 0.000 1.104 112 E CB -0.318 29.383 29.700 0.002 0.000 1.174 112 E HN 0.954 nan 8.360 nan 0.000 0.461 113 G N 0.219 109.016 108.800 -0.004 0.000 2.213 113 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.226 113 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.226 113 G C 0.109 175.004 174.900 -0.007 0.000 0.992 113 G CA -0.189 44.907 45.100 -0.005 0.000 0.632 113 G HN 0.306 nan 8.290 nan 0.000 0.511 114 E N 0.564 120.759 120.200 -0.008 0.000 2.485 114 E HA 0.313 4.663 4.350 -0.001 0.000 0.266 114 E C 1.433 178.025 176.600 -0.013 0.000 1.090 114 E CA 1.440 57.834 56.400 -0.010 0.000 0.987 114 E CB 0.602 30.296 29.700 -0.010 0.000 0.974 114 E HN 0.848 nan 8.360 nan 0.000 0.455 115 T N -3.144 111.402 114.554 -0.013 0.000 3.328 115 T HA 0.008 4.357 4.350 -0.001 0.000 0.297 115 T C -0.203 174.488 174.700 -0.016 0.000 0.882 115 T CA -0.495 61.596 62.100 -0.015 0.000 0.906 115 T CB 0.255 69.116 68.868 -0.013 0.000 1.210 115 T HN 0.298 nan 8.240 nan 0.000 0.631 116 D N 2.800 123.191 120.400 -0.014 0.000 2.280 116 D HA 0.291 4.930 4.640 -0.001 0.000 0.236 116 D C -1.474 174.817 176.300 -0.016 0.000 1.082 116 D CA -2.171 51.821 54.000 -0.014 0.000 0.834 116 D CB 2.779 43.573 40.800 -0.011 0.000 1.100 116 D HN -0.056 nan 8.370 nan 0.000 0.486 117 P HA -0.208 nan 4.420 nan 0.000 0.214 117 P C 1.688 178.978 177.300 -0.016 0.000 1.163 117 P CA 0.698 63.785 63.100 -0.021 0.000 0.889 117 P CB 0.270 31.957 31.700 -0.020 0.000 0.790 118 L N -0.775 120.441 121.223 -0.011 0.000 2.450 118 L HA -0.005 4.335 4.340 -0.001 0.000 0.224 118 L C 2.594 179.460 176.870 -0.007 0.000 1.149 118 L CA 1.546 56.382 54.840 -0.008 0.000 0.816 118 L CB -1.016 41.039 42.059 -0.007 0.000 0.932 118 L HN -0.239 nan 8.230 nan 0.000 0.449 119 R N -0.509 119.986 120.500 -0.009 0.000 2.080 119 R HA 0.113 4.453 4.340 -0.001 0.000 0.222 119 R C 2.152 178.448 176.300 -0.006 0.000 1.107 119 R CA 1.302 57.398 56.100 -0.007 0.000 0.980 119 R CB -0.253 30.043 30.300 -0.008 0.000 0.879 119 R HN 0.445 nan 8.270 nan 0.000 0.439 120 I N 0.381 120.944 120.570 -0.012 0.000 2.315 120 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 120 I C 2.263 178.375 176.117 -0.008 0.000 1.117 120 I CA 1.127 62.419 61.300 -0.015 0.000 1.404 120 I CB -0.360 37.622 38.000 -0.030 0.000 1.071 120 I HN 0.281 nan 8.210 nan 0.000 0.419 121 A N 1.053 123.869 122.820 -0.007 0.000 1.858 121 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 121 A C 2.375 179.967 177.584 0.012 0.000 1.190 121 A CA 1.535 53.574 52.037 0.004 0.000 0.617 121 A CB -0.639 18.363 19.000 0.004 0.000 0.827 121 A HN 0.292 nan 8.150 nan 0.000 0.443 122 M N -0.662 118.942 119.600 0.007 0.000 2.192 122 M HA -0.238 4.242 4.480 -0.001 0.000 0.259 122 M C 2.214 178.522 176.300 0.013 0.000 1.071 122 M CA 2.257 57.562 55.300 0.009 0.000 1.082 122 M CB -0.517 32.086 32.600 0.004 0.000 1.373 122 M HN 0.605 nan 8.290 nan 0.000 0.408 123 K N 0.855 121.263 120.400 0.012 0.000 1.991 123 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 123 K C 1.659 178.276 176.600 0.028 0.000 1.045 123 K CA 1.460 57.757 56.287 0.016 0.000 0.937 123 K CB -0.091 32.416 32.500 0.011 0.000 0.720 123 K HN 0.268 nan 8.250 nan 0.000 0.438 124 E N 0.564 120.785 120.200 0.034 0.000 2.086 124 E HA -0.261 4.088 4.350 -0.001 0.000 0.205 124 E C 1.974 178.609 176.600 0.058 0.000 1.027 124 E CA 1.649 58.086 56.400 0.062 0.000 0.830 124 E CB -0.327 29.419 29.700 0.077 0.000 0.751 124 E HN 0.270 nan 8.360 nan 0.000 0.456 125 L N 0.199 121.449 121.223 0.045 0.000 2.447 125 L HA -0.108 4.231 4.340 -0.001 0.000 0.225 125 L C 1.850 178.739 176.870 0.032 0.000 1.148 125 L CA 1.499 56.362 54.840 0.039 0.000 0.808 125 L CB -0.106 41.971 42.059 0.031 0.000 0.928 125 L HN 0.053 nan 8.230 nan 0.000 0.448 126 A N -1.687 121.151 122.820 0.029 0.000 2.169 126 A HA 0.112 4.432 4.320 -0.001 0.000 0.210 126 A C 1.833 179.431 177.584 0.025 0.000 1.168 126 A CA 0.312 52.364 52.037 0.024 0.000 0.813 126 A CB -0.128 18.884 19.000 0.020 0.000 0.861 126 A HN 0.509 nan 8.150 nan 0.000 0.481 127 E N -0.094 120.125 120.200 0.031 0.000 2.465 127 E HA 0.128 4.478 4.350 -0.001 0.000 0.195 127 E C -0.438 176.181 176.600 0.031 0.000 1.028 127 E CA -0.349 56.069 56.400 0.030 0.000 0.899 127 E CB 0.036 29.758 29.700 0.037 0.000 1.032 127 E HN 0.405 nan 8.360 nan 0.000 0.468 128 K N 1.132 121.552 120.400 0.033 0.000 2.948 128 K HA -0.228 4.092 4.320 -0.001 0.000 0.253 128 K C -0.342 176.278 176.600 0.034 0.000 0.970 128 K CA 0.688 56.994 56.287 0.032 0.000 0.716 128 K CB -0.769 31.744 32.500 0.022 0.000 1.249 128 K HN 0.082 nan 8.250 nan 0.000 0.483 129 K N 0.977 121.410 120.400 0.055 0.000 3.000 129 K HA 0.249 4.569 4.320 -0.001 0.000 0.239 129 K C -0.253 176.424 176.600 0.128 0.000 1.269 129 K CA 0.033 56.360 56.287 0.067 0.000 1.220 129 K CB 0.223 32.784 32.500 0.102 0.000 1.645 129 K HN 0.201 nan 8.250 nan 0.000 0.423 130 I N 2.558 123.182 120.570 0.090 0.000 2.410 130 I HA 0.178 4.347 4.170 -0.001 0.000 0.286 130 I C -1.596 174.560 176.117 0.066 0.000 1.009 130 I CA -2.248 59.130 61.300 0.130 0.000 1.111 130 I CB 1.956 40.017 38.000 0.102 0.000 1.262 130 I HN 0.037 nan 8.210 nan 0.000 0.443 131 P HA 0.040 nan 4.420 nan 0.000 0.279 131 P C -0.185 177.130 177.300 0.025 0.000 1.451 131 P CA 0.585 63.678 63.100 -0.012 0.000 0.783 131 P CB 0.010 31.683 31.700 -0.045 0.000 1.490 132 L N -0.427 120.822 121.223 0.044 0.000 2.352 132 L HA 0.509 4.849 4.340 -0.001 0.000 0.269 132 L C 0.217 177.107 176.870 0.035 0.000 1.034 132 L CA -1.180 53.685 54.840 0.041 0.000 0.806 132 L CB 2.006 44.097 42.059 0.052 0.000 1.244 132 L HN -0.318 nan 8.230 nan 0.000 0.447 133 V N 2.773 122.705 119.914 0.029 0.000 2.482 133 V HA 0.363 4.483 4.120 -0.001 0.000 0.295 133 V C -0.030 176.085 176.094 0.036 0.000 1.026 133 V CA -0.351 61.968 62.300 0.031 0.000 0.856 133 V CB 2.023 33.845 31.823 -0.003 0.000 1.001 133 V HN 0.489 nan 8.190 nan 0.000 0.424 134 I N 4.964 125.578 120.570 0.074 0.000 2.337 134 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 134 I C 0.616 176.777 176.117 0.074 0.000 1.046 134 I CA -0.107 61.237 61.300 0.073 0.000 1.324 134 I CB 0.716 38.762 38.000 0.076 0.000 1.409 134 I HN 0.558 nan 8.210 nan 0.000 0.494 135 R N 7.398 127.904 120.500 0.010 0.000 2.198 135 R HA 0.346 4.685 4.340 -0.001 0.000 0.339 135 R C -0.600 175.694 176.300 -0.011 0.000 1.020 135 R CA -0.573 55.458 56.100 -0.116 0.000 0.864 135 R CB 0.537 30.638 30.300 -0.332 0.000 1.105 135 R HN 0.543 nan 8.270 nan 0.000 0.463 136 R N 4.376 124.908 120.500 0.053 0.000 2.205 136 R HA 0.146 4.485 4.340 -0.001 0.000 0.342 136 R C -0.876 175.505 176.300 0.136 0.000 1.058 136 R CA -0.432 55.747 56.100 0.132 0.000 0.904 136 R CB 0.627 31.011 30.300 0.139 0.000 1.089 136 R HN 0.488 nan 8.270 nan 0.000 0.471 137 Y N 2.382 122.773 120.300 0.152 0.000 2.304 137 Y HA 0.198 4.747 4.550 -0.001 0.000 0.327 137 Y C 0.827 176.792 175.900 0.109 0.000 1.209 137 Y CA -0.155 58.049 58.100 0.174 0.000 1.299 137 Y CB 0.690 39.231 38.460 0.135 0.000 1.249 137 Y HN 0.299 nan 8.280 nan 0.000 0.519 138 L N 4.571 125.930 121.223 0.227 0.000 2.332 138 L HA 0.357 4.697 4.340 -0.001 0.000 0.269 138 L C -1.158 175.782 176.870 0.118 0.000 1.016 138 L CA -2.001 52.919 54.840 0.134 0.000 0.809 138 L CB 1.571 43.681 42.059 0.085 0.000 1.280 138 L HN 0.459 nan 8.230 nan 0.000 0.447 139 P HA -0.226 nan 4.420 nan 0.000 0.217 139 P C 0.515 177.844 177.300 0.049 0.000 1.151 139 P CA 1.625 64.756 63.100 0.052 0.000 0.849 139 P CB -0.007 31.713 31.700 0.032 0.000 0.787 140 D N -1.714 118.712 120.400 0.044 0.000 2.355 140 D HA 0.080 4.719 4.640 -0.001 0.000 0.218 140 D C 1.545 177.870 176.300 0.041 0.000 1.004 140 D CA 0.957 54.976 54.000 0.031 0.000 0.880 140 D CB -0.553 40.255 40.800 0.013 0.000 0.911 140 D HN 0.343 nan 8.370 nan 0.000 0.528 141 G N -0.173 108.676 108.800 0.082 0.000 2.259 141 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 141 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 141 G C 0.377 175.321 174.900 0.073 0.000 1.001 141 G CA 0.139 45.314 45.100 0.125 0.000 0.627 141 G HN 0.735 nan 8.290 nan 0.000 0.501 142 S N 1.172 116.849 115.700 -0.038 0.000 2.576 142 S HA 0.696 5.166 4.470 -0.001 0.000 0.276 142 S C -0.019 174.485 174.600 -0.161 0.000 1.339 142 S CA 0.227 58.297 58.200 -0.217 0.000 1.039 142 S CB 1.099 64.198 63.200 -0.168 0.000 0.902 142 S HN 1.527 nan 8.310 nan 0.000 0.516 143 F N -1.247 118.627 119.950 -0.126 0.000 2.618 143 F HA 0.827 5.354 4.527 -0.001 0.000 0.332 143 F C -0.413 175.322 175.800 -0.108 0.000 1.061 143 F CA -1.811 56.060 58.000 -0.216 0.000 0.974 143 F CB 0.753 39.389 39.000 -0.606 0.000 1.310 143 F HN 0.577 nan 8.300 nan 0.000 0.491 144 E N 0.302 120.720 120.200 0.364 0.000 2.266 144 E HA 0.354 4.703 4.350 -0.001 0.000 0.268 144 E C -1.782 174.957 176.600 0.231 0.000 0.879 144 E CA -0.924 55.651 56.400 0.293 0.000 0.762 144 E CB 2.377 32.295 29.700 0.364 0.000 1.199 144 E HN 0.519 nan 8.360 nan 0.000 0.422 145 D N 1.519 121.956 120.400 0.063 0.000 2.217 145 D HA 0.426 5.065 4.640 -0.001 0.000 0.243 145 D C -1.222 175.042 176.300 -0.061 0.000 1.054 145 D CA -0.147 53.861 54.000 0.012 0.000 0.838 145 D CB 0.790 41.528 40.800 -0.103 0.000 1.162 145 D HN 0.173 nan 8.370 nan 0.000 0.472 146 W N 0.751 122.027 121.300 -0.040 0.000 2.962 146 W HA 0.521 5.181 4.660 -0.001 0.000 0.341 146 W C -0.306 176.197 176.519 -0.028 0.000 1.155 146 W CA -0.837 56.493 57.345 -0.025 0.000 1.165 146 W CB 1.165 30.619 29.460 -0.010 0.000 1.435 146 W HN 0.207 nan 8.180 nan 0.000 0.546 147 S N -0.544 115.289 115.700 0.223 0.000 2.532 147 S HA 0.443 4.913 4.470 -0.001 0.000 0.301 147 S C 0.550 175.219 174.600 0.117 0.000 1.083 147 S CA -0.674 57.596 58.200 0.116 0.000 1.025 147 S CB 1.270 64.500 63.200 0.050 0.000 1.056 147 S HN 0.559 nan 8.310 nan 0.000 0.494 148 V N -0.048 119.913 119.914 0.078 0.000 2.324 148 V HA -0.243 3.876 4.120 -0.001 0.000 0.250 148 V C 2.323 178.449 176.094 0.054 0.000 1.060 148 V CA 2.219 64.556 62.300 0.062 0.000 1.042 148 V CB -1.528 30.326 31.823 0.051 0.000 0.650 148 V HN 1.023 nan 8.190 nan 0.000 0.450 149 E N 0.785 121.011 120.200 0.043 0.000 2.026 149 E HA -0.290 4.060 4.350 -0.001 0.000 0.206 149 E C 2.196 178.821 176.600 0.041 0.000 1.028 149 E CA 2.287 58.705 56.400 0.029 0.000 0.845 149 E CB -0.251 29.455 29.700 0.011 0.000 0.772 149 E HN 0.796 nan 8.360 nan 0.000 0.462 150 E N 0.521 120.761 120.200 0.066 0.000 2.012 150 E HA -0.191 4.158 4.350 -0.001 0.000 0.211 150 E C 0.692 177.353 176.600 0.101 0.000 1.029 150 E CA 0.836 57.295 56.400 0.098 0.000 0.867 150 E CB -0.543 29.264 29.700 0.179 0.000 0.790 150 E HN 0.259 nan 8.360 nan 0.000 0.482 151 L N 2.275 123.592 121.223 0.157 0.000 2.862 151 L HA -0.178 4.161 4.340 -0.001 0.000 0.297 151 L C 0.377 177.232 176.870 -0.026 0.000 1.190 151 L CA 0.166 55.036 54.840 0.050 0.000 0.902 151 L CB -0.480 41.596 42.059 0.029 0.000 1.236 151 L HN 0.205 nan 8.230 nan 0.000 0.485 152 I N 4.107 124.598 120.570 -0.132 0.000 2.575 152 I HA 0.103 4.273 4.170 -0.001 0.000 0.285 152 I C 0.241 176.345 176.117 -0.022 0.000 1.085 152 I CA -0.392 60.812 61.300 -0.161 0.000 1.403 152 I CB 1.109 38.810 38.000 -0.498 0.000 1.409 152 I HN 0.314 nan 8.210 nan 0.000 0.557 153 V N 2.398 122.327 119.914 0.025 0.000 2.276 153 V HA 0.254 4.374 4.120 -0.001 0.000 0.268 153 V C 0.128 176.273 176.094 0.085 0.000 1.032 153 V CA -0.646 61.691 62.300 0.061 0.000 0.810 153 V CB 0.816 32.660 31.823 0.036 0.000 1.060 153 V HN 0.714 nan 8.190 nan 0.000 0.446 154 D N 3.137 123.622 120.400 0.142 0.000 2.041 154 D HA 0.195 4.835 4.640 -0.001 0.000 0.263 154 D C 1.004 177.337 176.300 0.056 0.000 1.038 154 D CA 0.761 54.831 54.000 0.117 0.000 0.903 154 D CB 0.145 41.030 40.800 0.142 0.000 1.013 154 D HN 0.484 nan 8.370 nan 0.000 0.408 155 L N 0.000 121.243 121.223 0.033 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.844 54.840 0.006 0.000 0.813 155 L CB 0.000 42.061 42.059 0.004 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502