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_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 0.000 176.855 176.870 -0.025 0.000 1.165 69 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 69 L CB 0.000 42.077 42.059 0.031 0.000 0.961 70 K N 0.120 120.504 120.400 -0.026 0.000 2.589 70 K HA -0.120 4.200 4.320 0.000 0.000 0.195 70 K C 1.107 177.653 176.600 -0.089 0.000 1.040 70 K CA 0.879 57.139 56.287 -0.044 0.000 0.950 70 K CB 0.134 32.622 32.500 -0.020 0.000 0.781 70 K HN 0.545 nan 8.250 nan 0.000 0.486 71 E N 0.939 121.092 120.200 -0.079 0.000 2.265 71 E HA -0.150 4.201 4.350 0.000 0.000 0.196 71 E C 0.985 177.501 176.600 -0.141 0.000 0.996 71 E CA 0.876 57.223 56.400 -0.088 0.000 0.832 71 E CB 0.104 29.769 29.700 -0.059 0.000 0.756 71 E HN 0.275 nan 8.360 nan 0.000 0.491 72 K N 0.128 120.410 120.400 -0.198 0.000 2.387 72 K HA 0.215 4.535 4.320 0.000 0.000 0.198 72 K C -0.050 176.149 176.600 -0.668 0.000 1.022 72 K CA -0.228 55.867 56.287 -0.320 0.000 1.128 72 K CB 1.043 33.397 32.500 -0.243 0.000 0.853 72 K HN -0.074 nan 8.250 nan 0.000 0.523 73 A N 1.690 124.196 122.820 -0.523 0.000 2.271 73 A HA 0.477 4.797 4.320 0.000 0.000 0.317 73 A C -0.312 177.113 177.584 -0.264 0.000 1.245 73 A CA -0.658 51.024 52.037 -0.591 0.000 0.857 73 A CB 0.342 19.224 19.000 -0.197 0.000 1.175 73 A HN 0.149 nan 8.150 nan 0.000 0.512 74 I N 4.497 124.950 120.570 -0.194 0.000 2.396 74 I HA 0.283 4.453 4.170 0.000 0.000 0.292 74 I C -1.599 174.495 176.117 -0.038 0.000 0.999 74 I CA -1.897 59.352 61.300 -0.084 0.000 1.310 74 I CB 1.593 39.565 38.000 -0.047 0.000 1.404 74 I HN 0.544 nan 8.210 nan 0.000 0.496 75 P HA -0.002 nan 4.420 nan 0.000 0.268 75 P C 0.007 177.254 177.300 -0.089 0.000 1.208 75 P CA -0.275 62.791 63.100 -0.056 0.000 0.777 75 P CB 0.996 32.665 31.700 -0.052 0.000 0.875 76 K N 0.402 120.734 120.400 -0.113 0.000 2.280 76 K HA -0.092 4.228 4.320 0.000 0.000 0.202 76 K C 0.971 177.460 176.600 -0.184 0.000 1.047 76 K CA 1.106 57.280 56.287 -0.188 0.000 0.942 76 K CB -0.092 32.307 32.500 -0.168 0.000 0.739 76 K HN 0.492 nan 8.250 nan 0.000 0.457 77 D N -1.051 119.279 120.400 -0.117 0.000 2.437 77 D HA 0.085 4.725 4.640 0.000 0.000 0.259 77 D C 0.008 176.267 176.300 -0.069 0.000 1.118 77 D CA 0.026 53.973 54.000 -0.089 0.000 1.017 77 D CB 1.144 41.906 40.800 -0.063 0.000 1.120 77 D HN 0.098 nan 8.370 nan 0.000 0.541 78 Q N -1.190 118.584 119.800 -0.043 0.000 2.224 78 Q HA -0.277 4.063 4.340 0.000 0.000 0.189 78 Q C -0.019 175.975 176.000 -0.010 0.000 0.639 78 Q CA 1.116 56.905 55.803 -0.022 0.000 1.436 78 Q CB -0.806 27.917 28.738 -0.025 0.000 1.626 78 Q HN 0.378 nan 8.270 nan 0.000 0.768 79 R N -0.358 120.120 120.500 -0.036 0.000 2.697 79 R HA 0.122 4.462 4.340 0.000 0.000 0.265 79 R C 0.845 177.204 176.300 0.098 0.000 1.009 79 R CA 1.300 57.395 56.100 -0.009 0.000 1.099 79 R CB 0.320 30.513 30.300 -0.178 0.000 0.965 79 R HN 0.324 nan 8.270 nan 0.000 0.428 80 A N 1.620 124.558 122.820 0.197 0.000 2.425 80 A HA 0.126 4.446 4.320 0.000 0.000 0.201 80 A C 0.435 178.155 177.584 0.227 0.000 1.431 80 A CA 0.190 52.340 52.037 0.188 0.000 1.066 80 A CB -0.189 18.879 19.000 0.112 0.000 1.318 80 A HN 0.789 nan 8.150 nan 0.000 0.534 81 T N -0.656 114.087 114.554 0.314 0.000 2.625 81 T HA 0.275 4.625 4.350 0.000 0.000 0.357 81 T C 0.553 175.277 174.700 0.040 0.000 1.053 81 T CA 0.512 62.700 62.100 0.146 0.000 1.037 81 T CB -0.367 68.539 68.868 0.064 0.000 1.123 81 T HN 0.134 nan 8.240 nan 0.000 0.520 82 T N 2.849 117.315 114.554 -0.146 0.000 2.884 82 T HA 0.281 4.631 4.350 0.000 0.000 0.298 82 T C -1.577 172.918 174.700 -0.342 0.000 0.998 82 T CA -0.870 61.159 62.100 -0.118 0.000 1.124 82 T CB 0.912 69.733 68.868 -0.078 0.000 0.931 82 T HN 0.455 nan 8.240 nan 0.000 0.531 83 P HA 0.074 nan 4.420 nan 0.000 0.236 83 P C -0.495 176.639 177.300 -0.278 0.000 1.177 83 P CA 0.590 63.617 63.100 -0.122 0.000 0.773 83 P CB 0.129 31.837 31.700 0.013 0.000 0.878 84 Y N -1.059 119.145 120.300 -0.159 0.000 2.419 84 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 84 Y C 0.965 176.770 175.900 -0.158 0.000 1.162 84 Y CA -1.311 56.724 58.100 -0.108 0.000 1.174 84 Y CB 0.570 38.993 38.460 -0.061 0.000 1.228 84 Y HN -0.246 nan 8.280 nan 0.000 0.473 85 M N 3.516 123.142 119.600 0.043 0.000 2.184 85 M HA 0.156 4.636 4.480 0.000 0.000 0.351 85 M C 0.082 176.400 176.300 0.031 0.000 1.395 85 M CA -0.366 54.930 55.300 -0.006 0.000 1.117 85 M CB 0.304 32.911 32.600 0.011 0.000 1.708 85 M HN 0.894 nan 8.290 nan 0.000 0.468 86 T N 2.389 116.953 114.554 0.017 0.000 2.932 86 T HA 0.142 4.492 4.350 0.000 0.000 0.312 86 T C 1.098 175.864 174.700 0.109 0.000 1.071 86 T CA -0.208 61.940 62.100 0.080 0.000 1.128 86 T CB 0.698 69.629 68.868 0.104 0.000 0.984 86 T HN 0.889 nan 8.240 nan 0.000 0.549 87 K N 1.660 122.123 120.400 0.106 0.000 2.113 87 K HA -0.235 4.085 4.320 0.000 0.000 0.208 87 K C 1.404 177.960 176.600 -0.073 0.000 1.047 87 K CA 1.726 57.997 56.287 -0.027 0.000 0.928 87 K CB -0.732 31.679 32.500 -0.147 0.000 0.716 87 K HN 0.721 nan 8.250 nan 0.000 0.446 88 Y N 2.096 122.391 120.300 -0.009 0.000 2.200 88 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 88 Y C 2.318 178.216 175.900 -0.003 0.000 1.137 88 Y CA 1.101 59.198 58.100 -0.005 0.000 1.163 88 Y CB -0.436 38.021 38.460 -0.005 0.000 0.988 88 Y HN 0.164 nan 8.280 nan 0.000 0.518 89 E N 0.424 120.729 120.200 0.176 0.000 2.013 89 E HA -0.312 4.039 4.350 0.000 0.000 0.202 89 E C 2.289 178.923 176.600 0.057 0.000 1.018 89 E CA 1.799 58.253 56.400 0.091 0.000 0.834 89 E CB -0.336 29.395 29.700 0.051 0.000 0.770 89 E HN 0.463 nan 8.360 nan 0.000 0.459 90 R N 1.298 121.821 120.500 0.039 0.000 2.103 90 R HA -0.181 4.159 4.340 0.000 0.000 0.242 90 R C 2.214 178.521 176.300 0.011 0.000 1.142 90 R CA 1.797 57.911 56.100 0.022 0.000 0.960 90 R CB -0.574 29.735 30.300 0.014 0.000 0.858 90 R HN 0.157 nan 8.270 nan 0.000 0.439 91 A N 1.127 123.944 122.820 -0.004 0.000 1.892 91 A HA -0.216 4.104 4.320 0.000 0.000 0.218 91 A C 2.372 179.959 177.584 0.005 0.000 1.188 91 A CA 1.793 53.817 52.037 -0.022 0.000 0.631 91 A CB -0.696 18.265 19.000 -0.066 0.000 0.822 91 A HN 0.526 nan 8.150 nan 0.000 0.447 92 R N -0.396 120.122 120.500 0.029 0.000 2.090 92 R HA 0.012 4.352 4.340 0.000 0.000 0.228 92 R C 1.993 178.312 176.300 0.031 0.000 1.110 92 R CA 1.237 57.358 56.100 0.036 0.000 0.973 92 R CB -0.357 29.976 30.300 0.054 0.000 0.869 92 R HN 0.572 nan 8.270 nan 0.000 0.440 93 I N 1.045 121.635 120.570 0.034 0.000 2.099 93 I HA -0.359 3.811 4.170 0.000 0.000 0.239 93 I C 2.305 178.439 176.117 0.028 0.000 1.066 93 I CA 1.459 62.779 61.300 0.035 0.000 1.324 93 I CB -0.510 37.513 38.000 0.038 0.000 1.037 93 I HN 0.232 nan 8.210 nan 0.000 0.401 94 L N 0.724 121.960 121.223 0.021 0.000 1.997 94 L HA -0.224 4.116 4.340 0.000 0.000 0.216 94 L C 2.702 179.579 176.870 0.010 0.000 1.074 94 L CA 1.930 56.778 54.840 0.014 0.000 0.763 94 L CB -1.255 40.808 42.059 0.007 0.000 0.890 94 L HN 0.375 nan 8.230 nan 0.000 0.434 95 G N -1.168 107.637 108.800 0.009 0.000 2.552 95 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 95 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 95 G C 1.476 176.382 174.900 0.010 0.000 1.240 95 G CA 1.354 46.458 45.100 0.007 0.000 0.796 95 G HN 0.289 nan 8.290 nan 0.000 0.568 96 T N 0.580 115.144 114.554 0.017 0.000 2.620 96 T HA -0.243 4.107 4.350 0.000 0.000 0.267 96 T C 2.450 177.160 174.700 0.018 0.000 1.044 96 T CA 1.997 64.108 62.100 0.019 0.000 1.161 96 T CB -0.203 68.681 68.868 0.027 0.000 0.862 96 T HN 0.241 nan 8.240 nan 0.000 0.438 97 R N 1.386 121.899 120.500 0.021 0.000 2.073 97 R HA 0.062 4.402 4.340 0.000 0.000 0.234 97 R C 2.439 178.739 176.300 0.001 0.000 1.134 97 R CA 1.850 57.962 56.100 0.020 0.000 0.952 97 R CB -1.185 29.133 30.300 0.030 0.000 0.850 97 R HN 0.383 nan 8.270 nan 0.000 0.433 98 A N 1.143 123.963 122.820 -0.000 0.000 1.849 98 A HA -0.207 4.113 4.320 0.000 0.000 0.217 98 A C 2.021 179.598 177.584 -0.011 0.000 1.202 98 A CA 1.803 53.834 52.037 -0.009 0.000 0.629 98 A CB -1.168 17.829 19.000 -0.006 0.000 0.834 98 A HN 0.376 nan 8.150 nan 0.000 0.447 99 L N 0.232 121.453 121.223 -0.005 0.000 1.976 99 L HA -0.317 4.023 4.340 0.000 0.000 0.223 99 L C 2.504 179.369 176.870 -0.009 0.000 1.081 99 L CA 2.806 57.643 54.840 -0.005 0.000 0.784 99 L CB -1.574 40.486 42.059 0.001 0.000 0.896 99 L HN 0.633 nan 8.230 nan 0.000 0.438 100 Q N -0.682 119.114 119.800 -0.006 0.000 2.077 100 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 100 Q C 2.292 178.274 176.000 -0.031 0.000 0.989 100 Q CA 2.156 57.952 55.803 -0.011 0.000 0.853 100 Q CB -0.322 28.415 28.738 -0.002 0.000 0.907 100 Q HN 0.622 nan 8.270 nan 0.000 0.418 101 I N 1.199 121.744 120.570 -0.041 0.000 2.208 101 I HA -0.268 3.902 4.170 0.000 0.000 0.245 101 I C 2.547 178.636 176.117 -0.047 0.000 1.097 101 I CA 1.479 62.742 61.300 -0.062 0.000 1.363 101 I CB -0.559 37.403 38.000 -0.063 0.000 1.051 101 I HN 0.257 nan 8.210 nan 0.000 0.413 102 S N 0.388 116.069 115.700 -0.032 0.000 2.507 102 S HA -0.040 4.430 4.470 0.000 0.000 0.235 102 S C 1.763 176.349 174.600 -0.023 0.000 0.988 102 S CA 0.598 58.783 58.200 -0.025 0.000 0.944 102 S CB -0.149 63.040 63.200 -0.018 0.000 0.762 102 S HN 0.341 nan 8.310 nan 0.000 0.526 103 M N 1.307 120.893 119.600 -0.023 0.000 2.561 103 M HA 0.232 4.712 4.480 0.000 0.000 0.238 103 M C 0.070 176.356 176.300 -0.023 0.000 1.131 103 M CA 0.287 55.576 55.300 -0.019 0.000 1.046 103 M CB -0.998 31.594 32.600 -0.013 0.000 1.532 103 M HN 0.329 nan 8.290 nan 0.000 0.497 104 N N -0.143 118.537 118.700 -0.033 0.000 2.921 104 N HA -0.095 4.645 4.740 0.000 0.000 0.248 104 N C -0.114 175.367 175.510 -0.048 0.000 1.118 104 N CA 0.719 53.746 53.050 -0.038 0.000 0.740 104 N CB -1.216 37.255 38.487 -0.026 0.000 1.091 104 N HN 0.444 nan 8.380 nan 0.000 0.553 105 A N 0.538 123.321 122.820 -0.062 0.000 2.280 105 A HA 0.636 4.956 4.320 0.000 0.000 0.268 105 A C -1.912 175.587 177.584 -0.143 0.000 1.111 105 A CA -0.565 51.425 52.037 -0.077 0.000 0.814 105 A CB 0.002 18.959 19.000 -0.072 0.000 1.093 105 A HN 0.028 nan 8.150 nan 0.000 0.498 106 P HA 0.437 nan 4.420 nan 0.000 0.284 106 P C -1.206 175.674 177.300 -0.699 0.000 1.253 106 P CA -0.302 62.602 63.100 -0.326 0.000 0.800 106 P CB 1.121 32.706 31.700 -0.192 0.000 0.961 107 V N 3.791 123.385 119.914 -0.533 0.000 2.370 107 V HA 0.244 4.364 4.120 0.000 0.000 0.279 107 V C 0.477 176.304 176.094 -0.446 0.000 1.029 107 V CA -0.175 61.811 62.300 -0.522 0.000 0.870 107 V CB 0.380 32.064 31.823 -0.231 0.000 0.984 107 V HN 0.487 nan 8.190 nan 0.000 0.451 108 F N 3.238 123.190 119.950 0.003 0.000 2.693 108 F HA 0.313 4.840 4.527 0.000 0.000 0.303 108 F C 0.454 176.256 175.800 0.003 0.000 1.143 108 F CA -0.114 57.887 58.000 0.003 0.000 1.389 108 F CB 0.294 39.296 39.000 0.003 0.000 1.060 108 F HN 0.272 nan 8.300 nan 0.000 0.535 109 V N -0.912 119.056 119.914 0.090 0.000 2.925 109 V HA 0.168 4.288 4.120 0.000 0.000 0.311 109 V C -0.523 175.587 176.094 0.028 0.000 1.104 109 V CA -1.400 60.938 62.300 0.064 0.000 0.954 109 V CB 2.263 34.115 31.823 0.048 0.000 1.022 109 V HN -0.109 nan 8.190 nan 0.000 0.427 110 D N 2.887 123.303 120.400 0.027 0.000 2.383 110 D HA 0.249 4.889 4.640 0.000 0.000 0.252 110 D C -0.445 175.858 176.300 0.005 0.000 1.166 110 D CA -0.073 53.935 54.000 0.014 0.000 0.879 110 D CB 1.497 42.306 40.800 0.015 0.000 1.164 110 D HN 0.196 nan 8.370 nan 0.000 0.462 111 L N 2.641 123.862 121.223 -0.004 0.000 2.485 111 L HA 0.051 4.391 4.340 0.000 0.000 0.279 111 L C 1.553 178.421 176.870 -0.003 0.000 1.124 111 L CA 0.280 55.115 54.840 -0.008 0.000 0.888 111 L CB -0.142 41.908 42.059 -0.016 0.000 1.217 111 L HN 0.352 nan 8.230 nan 0.000 0.464 112 E N 2.745 122.945 120.200 -0.001 0.000 2.385 112 E HA 0.067 4.417 4.350 0.000 0.000 0.201 112 E C 1.293 177.892 176.600 -0.002 0.000 1.250 112 E CA 0.640 57.041 56.400 0.001 0.000 1.104 112 E CB -0.323 29.378 29.700 0.002 0.000 1.174 112 E HN 0.953 nan 8.360 nan 0.000 0.461 113 G N 0.224 109.022 108.800 -0.004 0.000 2.232 113 G HA2 -0.222 3.739 3.960 0.000 0.000 0.226 113 G HA3 -0.222 3.739 3.960 0.000 0.000 0.226 113 G C 0.131 175.027 174.900 -0.007 0.000 0.996 113 G CA -0.177 44.920 45.100 -0.005 0.000 0.626 113 G HN 0.320 nan 8.290 nan 0.000 0.509 114 E N 0.617 120.812 120.200 -0.008 0.000 2.485 114 E HA 0.289 4.639 4.350 0.000 0.000 0.266 114 E C 1.417 178.010 176.600 -0.013 0.000 1.090 114 E CA 1.487 57.881 56.400 -0.009 0.000 0.987 114 E CB 0.545 30.239 29.700 -0.010 0.000 0.974 114 E HN 0.873 nan 8.360 nan 0.000 0.455 115 T N -3.054 111.493 114.554 -0.013 0.000 3.328 115 T HA 0.013 4.363 4.350 0.000 0.000 0.297 115 T C -0.239 174.452 174.700 -0.016 0.000 0.882 115 T CA -0.512 61.579 62.100 -0.015 0.000 0.906 115 T CB 0.259 69.119 68.868 -0.013 0.000 1.210 115 T HN 0.292 nan 8.240 nan 0.000 0.631 116 D N 2.701 123.092 120.400 -0.014 0.000 2.233 116 D HA 0.302 4.942 4.640 0.000 0.000 0.240 116 D C -1.468 174.822 176.300 -0.016 0.000 1.074 116 D CA -2.197 51.794 54.000 -0.014 0.000 0.838 116 D CB 2.858 43.651 40.800 -0.011 0.000 1.124 116 D HN -0.052 nan 8.370 nan 0.000 0.475 117 P HA -0.208 nan 4.420 nan 0.000 0.213 117 P C 1.727 179.017 177.300 -0.016 0.000 1.170 117 P CA 0.699 63.786 63.100 -0.021 0.000 0.902 117 P CB 0.239 31.927 31.700 -0.021 0.000 0.789 118 L N -0.647 120.569 121.223 -0.012 0.000 2.349 118 L HA -0.045 4.295 4.340 0.000 0.000 0.220 118 L C 2.613 179.478 176.870 -0.007 0.000 1.130 118 L CA 1.602 56.437 54.840 -0.008 0.000 0.791 118 L CB -1.071 40.983 42.059 -0.008 0.000 0.918 118 L HN -0.216 nan 8.230 nan 0.000 0.444 119 R N -0.545 119.950 120.500 -0.009 0.000 2.080 119 R HA 0.113 4.453 4.340 0.000 0.000 0.222 119 R C 2.190 178.486 176.300 -0.007 0.000 1.107 119 R CA 1.247 57.343 56.100 -0.007 0.000 0.980 119 R CB -0.243 30.052 30.300 -0.008 0.000 0.879 119 R HN 0.442 nan 8.270 nan 0.000 0.439 120 I N 0.509 121.072 120.570 -0.012 0.000 2.286 120 I HA -0.225 3.945 4.170 0.000 0.000 0.248 120 I C 2.272 178.384 176.117 -0.008 0.000 1.115 120 I CA 1.222 62.513 61.300 -0.015 0.000 1.392 120 I CB -0.364 37.618 38.000 -0.030 0.000 1.065 120 I HN 0.294 nan 8.210 nan 0.000 0.418 121 A N 0.864 123.680 122.820 -0.007 0.000 1.877 121 A HA -0.211 4.109 4.320 0.000 0.000 0.216 121 A C 2.373 179.965 177.584 0.012 0.000 1.186 121 A CA 1.436 53.476 52.037 0.004 0.000 0.620 121 A CB -0.558 18.444 19.000 0.003 0.000 0.822 121 A HN 0.299 nan 8.150 nan 0.000 0.443 122 M N -0.721 118.883 119.600 0.007 0.000 2.195 122 M HA -0.201 4.279 4.480 0.000 0.000 0.260 122 M C 2.211 178.519 176.300 0.013 0.000 1.066 122 M CA 2.136 57.442 55.300 0.009 0.000 1.089 122 M CB -0.475 32.127 32.600 0.004 0.000 1.377 122 M HN 0.596 nan 8.290 nan 0.000 0.411 123 K N 0.851 121.258 120.400 0.012 0.000 1.991 123 K HA -0.120 4.200 4.320 0.000 0.000 0.207 123 K C 1.662 178.279 176.600 0.028 0.000 1.045 123 K CA 1.331 57.628 56.287 0.017 0.000 0.937 123 K CB -0.058 32.449 32.500 0.012 0.000 0.720 123 K HN 0.239 nan 8.250 nan 0.000 0.438 124 E N 0.580 120.801 120.200 0.034 0.000 2.086 124 E HA -0.259 4.091 4.350 0.000 0.000 0.205 124 E C 1.945 178.581 176.600 0.059 0.000 1.027 124 E CA 1.651 58.088 56.400 0.061 0.000 0.830 124 E CB -0.302 29.442 29.700 0.074 0.000 0.751 124 E HN 0.273 nan 8.360 nan 0.000 0.456 125 L N 0.071 121.321 121.223 0.046 0.000 2.549 125 L HA -0.075 4.265 4.340 0.000 0.000 0.230 125 L C 1.791 178.681 176.870 0.033 0.000 1.162 125 L CA 1.392 56.257 54.840 0.040 0.000 0.834 125 L CB -0.047 42.031 42.059 0.032 0.000 0.947 125 L HN 0.038 nan 8.230 nan 0.000 0.452 126 A N -1.610 121.229 122.820 0.030 0.000 2.169 126 A HA 0.125 4.445 4.320 0.000 0.000 0.210 126 A C 1.873 179.473 177.584 0.026 0.000 1.168 126 A CA 0.308 52.361 52.037 0.026 0.000 0.813 126 A CB -0.120 18.893 19.000 0.021 0.000 0.861 126 A HN 0.509 nan 8.150 nan 0.000 0.481 127 E N -0.216 120.004 120.200 0.032 0.000 2.476 127 E HA 0.126 4.476 4.350 0.000 0.000 0.196 127 E C -0.393 176.226 176.600 0.032 0.000 1.029 127 E CA -0.315 56.104 56.400 0.031 0.000 0.896 127 E CB 0.059 29.781 29.700 0.037 0.000 1.012 127 E HN 0.407 nan 8.360 nan 0.000 0.475 128 K N 0.986 121.407 120.400 0.034 0.000 2.975 128 K HA -0.221 4.099 4.320 0.000 0.000 0.257 128 K C -0.374 176.248 176.600 0.035 0.000 1.005 128 K CA 0.625 56.932 56.287 0.034 0.000 0.738 128 K CB -0.789 31.725 32.500 0.023 0.000 1.236 128 K HN 0.073 nan 8.250 nan 0.000 0.483 129 K N 0.918 121.352 120.400 0.056 0.000 3.141 129 K HA 0.232 4.552 4.320 0.000 0.000 0.248 129 K C -0.133 176.543 176.600 0.127 0.000 1.282 129 K CA 0.079 56.406 56.287 0.067 0.000 1.251 129 K CB 0.190 32.753 32.500 0.104 0.000 1.533 129 K HN 0.216 nan 8.250 nan 0.000 0.409 130 I N 2.745 123.369 120.570 0.091 0.000 2.354 130 I HA 0.158 4.328 4.170 0.000 0.000 0.286 130 I C -1.542 174.616 176.117 0.068 0.000 1.007 130 I CA -2.255 59.121 61.300 0.127 0.000 1.167 130 I CB 1.765 39.824 38.000 0.099 0.000 1.320 130 I HN -0.011 nan 8.210 nan 0.000 0.458 131 P HA 0.027 nan 4.420 nan 0.000 0.269 131 P C -0.149 177.168 177.300 0.028 0.000 1.376 131 P CA 0.607 63.704 63.100 -0.005 0.000 0.775 131 P CB 0.006 31.684 31.700 -0.036 0.000 1.345 132 L N -0.415 120.835 121.223 0.046 0.000 2.375 132 L HA 0.490 4.830 4.340 0.000 0.000 0.268 132 L C 0.232 177.125 176.870 0.037 0.000 1.058 132 L CA -1.143 53.723 54.840 0.043 0.000 0.803 132 L CB 2.024 44.115 42.059 0.053 0.000 1.212 132 L HN -0.319 nan 8.230 nan 0.000 0.451 133 V N 3.055 122.988 119.914 0.032 0.000 2.443 133 V HA 0.365 4.485 4.120 0.000 0.000 0.293 133 V C 0.011 176.128 176.094 0.039 0.000 1.021 133 V CA -0.357 61.964 62.300 0.035 0.000 0.848 133 V CB 2.058 33.883 31.823 0.003 0.000 0.998 133 V HN 0.493 nan 8.190 nan 0.000 0.424 134 I N 5.161 125.776 120.570 0.076 0.000 2.337 134 I HA 0.379 4.549 4.170 0.000 0.000 0.291 134 I C 0.587 176.750 176.117 0.075 0.000 1.046 134 I CA -0.075 61.269 61.300 0.072 0.000 1.324 134 I CB 0.684 38.726 38.000 0.070 0.000 1.409 134 I HN 0.547 nan 8.210 nan 0.000 0.494 135 R N 7.264 127.771 120.500 0.012 0.000 2.207 135 R HA 0.380 4.720 4.340 0.000 0.000 0.334 135 R C -0.620 175.678 176.300 -0.003 0.000 1.013 135 R CA -0.603 55.432 56.100 -0.108 0.000 0.858 135 R CB 0.637 30.728 30.300 -0.349 0.000 1.094 135 R HN 0.543 nan 8.270 nan 0.000 0.457 136 R N 4.522 125.049 120.500 0.045 0.000 2.280 136 R HA 0.156 4.496 4.340 0.000 0.000 0.326 136 R C -0.885 175.495 176.300 0.132 0.000 1.080 136 R CA -0.492 55.681 56.100 0.122 0.000 1.002 136 R CB 0.550 30.919 30.300 0.116 0.000 1.136 136 R HN 0.494 nan 8.270 nan 0.000 0.509 137 Y N 2.132 122.520 120.300 0.147 0.000 2.379 137 Y HA 0.122 4.672 4.550 0.000 0.000 0.337 137 Y C 0.896 176.860 175.900 0.107 0.000 1.238 137 Y CA 0.038 58.240 58.100 0.170 0.000 1.405 137 Y CB 0.530 39.070 38.460 0.133 0.000 1.310 137 Y HN 0.294 nan 8.280 nan 0.000 0.569 138 L N 4.362 125.719 121.223 0.223 0.000 2.332 138 L HA 0.360 4.700 4.340 0.000 0.000 0.269 138 L C -1.160 175.780 176.870 0.117 0.000 1.016 138 L CA -2.010 52.909 54.840 0.131 0.000 0.809 138 L CB 1.583 43.692 42.059 0.084 0.000 1.280 138 L HN 0.447 nan 8.230 nan 0.000 0.447 139 P HA -0.224 nan 4.420 nan 0.000 0.217 139 P C 0.465 177.795 177.300 0.051 0.000 1.151 139 P CA 1.639 64.770 63.100 0.053 0.000 0.849 139 P CB -0.007 31.713 31.700 0.033 0.000 0.787 140 D N -1.864 118.564 120.400 0.047 0.000 2.340 140 D HA 0.109 4.749 4.640 0.000 0.000 0.220 140 D C 1.511 177.840 176.300 0.049 0.000 1.039 140 D CA 0.801 54.822 54.000 0.035 0.000 0.866 140 D CB -0.559 40.252 40.800 0.017 0.000 0.913 140 D HN 0.331 nan 8.370 nan 0.000 0.523 141 G N -0.192 108.663 108.800 0.091 0.000 2.238 141 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 141 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 141 G C 0.387 175.352 174.900 0.108 0.000 0.996 141 G CA 0.149 45.335 45.100 0.143 0.000 0.632 141 G HN 0.733 nan 8.290 nan 0.000 0.503 142 S N 0.890 116.586 115.700 -0.006 0.000 2.576 142 S HA 0.731 5.201 4.470 0.000 0.000 0.276 142 S C -0.035 174.487 174.600 -0.130 0.000 1.339 142 S CA 0.177 58.271 58.200 -0.177 0.000 1.039 142 S CB 1.224 64.334 63.200 -0.150 0.000 0.902 142 S HN 1.528 nan 8.310 nan 0.000 0.516 143 F N -1.386 118.480 119.950 -0.141 0.000 2.631 143 F HA 0.827 5.354 4.527 0.000 0.000 0.328 143 F C -0.458 175.270 175.800 -0.121 0.000 1.067 143 F CA -1.682 56.170 58.000 -0.246 0.000 0.969 143 F CB 0.816 39.409 39.000 -0.678 0.000 1.332 143 F HN 0.575 nan 8.300 nan 0.000 0.490 144 E N 0.300 120.719 120.200 0.365 0.000 2.266 144 E HA 0.354 4.704 4.350 0.000 0.000 0.268 144 E C -1.791 174.974 176.600 0.274 0.000 0.879 144 E CA -0.932 55.656 56.400 0.314 0.000 0.762 144 E CB 2.395 32.324 29.700 0.382 0.000 1.199 144 E HN 0.527 nan 8.360 nan 0.000 0.422 145 D N 1.558 122.032 120.400 0.123 0.000 2.308 145 D HA 0.410 5.050 4.640 0.000 0.000 0.242 145 D C -1.235 175.072 176.300 0.012 0.000 1.059 145 D CA -0.161 53.876 54.000 0.061 0.000 0.830 145 D CB 0.762 41.528 40.800 -0.058 0.000 1.161 145 D HN 0.167 nan 8.370 nan 0.000 0.494 146 W N 0.849 122.128 121.300 -0.034 0.000 2.882 146 W HA 0.509 5.169 4.660 0.000 0.000 0.345 146 W C -0.269 176.235 176.519 -0.024 0.000 1.125 146 W CA -0.899 56.434 57.345 -0.021 0.000 1.167 146 W CB 1.227 30.682 29.460 -0.009 0.000 1.431 146 W HN 0.209 nan 8.180 nan 0.000 0.543 147 S N -0.412 115.424 115.700 0.226 0.000 2.501 147 S HA 0.415 4.885 4.470 0.000 0.000 0.301 147 S C 0.562 175.232 174.600 0.116 0.000 1.096 147 S CA -0.665 57.605 58.200 0.118 0.000 1.063 147 S CB 1.252 64.483 63.200 0.051 0.000 1.042 147 S HN 0.590 nan 8.310 nan 0.000 0.494 148 V N 0.265 120.227 119.914 0.080 0.000 2.370 148 V HA -0.256 3.865 4.120 0.000 0.000 0.252 148 V C 2.300 178.427 176.094 0.055 0.000 1.068 148 V CA 2.240 64.578 62.300 0.064 0.000 1.061 148 V CB -1.544 30.310 31.823 0.052 0.000 0.656 148 V HN 1.014 nan 8.190 nan 0.000 0.455 149 E N 0.782 121.009 120.200 0.045 0.000 2.013 149 E HA -0.271 4.079 4.350 0.000 0.000 0.202 149 E C 2.208 178.833 176.600 0.042 0.000 1.018 149 E CA 2.143 58.561 56.400 0.030 0.000 0.834 149 E CB -0.247 29.460 29.700 0.012 0.000 0.770 149 E HN 0.789 nan 8.360 nan 0.000 0.459 150 E N 0.553 120.791 120.200 0.064 0.000 2.012 150 E HA -0.197 4.153 4.350 0.000 0.000 0.211 150 E C 0.679 177.339 176.600 0.100 0.000 1.029 150 E CA 0.836 57.291 56.400 0.091 0.000 0.867 150 E CB -0.558 29.238 29.700 0.160 0.000 0.790 150 E HN 0.260 nan 8.360 nan 0.000 0.482 151 L N 2.230 123.549 121.223 0.160 0.000 2.837 151 L HA -0.180 4.160 4.340 0.000 0.000 0.300 151 L C 0.395 177.255 176.870 -0.017 0.000 1.211 151 L CA 0.173 55.051 54.840 0.063 0.000 0.890 151 L CB -0.445 41.638 42.059 0.040 0.000 1.200 151 L HN 0.204 nan 8.230 nan 0.000 0.492 152 I N 4.050 124.547 120.570 -0.122 0.000 2.575 152 I HA 0.110 4.280 4.170 0.000 0.000 0.285 152 I C 0.220 176.332 176.117 -0.009 0.000 1.085 152 I CA -0.416 60.797 61.300 -0.145 0.000 1.403 152 I CB 1.150 38.869 38.000 -0.470 0.000 1.409 152 I HN 0.306 nan 8.210 nan 0.000 0.557 153 V N 2.432 122.369 119.914 0.037 0.000 2.276 153 V HA 0.250 4.370 4.120 0.000 0.000 0.268 153 V C 0.132 176.282 176.094 0.094 0.000 1.032 153 V CA -0.650 61.692 62.300 0.070 0.000 0.810 153 V CB 0.784 32.632 31.823 0.042 0.000 1.060 153 V HN 0.718 nan 8.190 nan 0.000 0.446 154 D N 3.081 123.572 120.400 0.152 0.000 2.041 154 D HA 0.214 4.854 4.640 0.000 0.000 0.263 154 D C 0.967 177.302 176.300 0.058 0.000 1.038 154 D CA 0.721 54.794 54.000 0.122 0.000 0.903 154 D CB 0.175 41.057 40.800 0.136 0.000 1.013 154 D HN 0.467 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 0.000 0.000 0.249 155 L CA 0.000 54.844 54.840 0.007 0.000 0.813 155 L CB 0.000 42.063 42.059 0.006 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502