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 1n1j_1_A DATA FIRST_RESID 55 DATA SEQUENCE IYLPIANVAR IMKNAIPQTG KIAKDAKECV QECVSEFISF ITSEASERCH DATA SEQUENCE QEKRKTINGE DILFAMSTLG FDSYVEPLKL YLQKFRE 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 55 I HA 0.000 nan 4.170 nan 0.000 0.288 55 I C 0.000 175.803 176.117 -0.524 0.000 1.063 55 I CA 0.000 61.029 61.300 -0.452 0.000 1.566 55 I CB 0.000 37.880 38.000 -0.200 0.000 1.214 56 Y N 3.990 124.299 120.300 0.014 0.000 2.605 56 Y HA 0.646 5.195 4.550 -0.001 0.000 0.343 56 Y C 0.242 176.152 175.900 0.017 0.000 1.036 56 Y CA -1.208 56.902 58.100 0.017 0.000 1.065 56 Y CB 1.876 40.346 38.460 0.015 0.000 1.288 56 Y HN 0.291 nan 8.280 nan 0.000 0.481 57 L N 2.727 124.073 121.223 0.205 0.000 2.452 57 L HA 0.281 4.620 4.340 -0.001 0.000 0.267 57 L C -2.327 174.606 176.870 0.104 0.000 1.188 57 L CA -1.823 53.085 54.840 0.114 0.000 0.821 57 L CB 0.186 42.297 42.059 0.085 0.000 1.102 57 L HN 0.257 nan 8.230 nan 0.000 0.470 58 P HA -0.038 nan 4.420 nan 0.000 0.261 58 P C 0.828 178.152 177.300 0.040 0.000 1.183 58 P CA 0.367 63.501 63.100 0.057 0.000 0.761 58 P CB 0.538 32.264 31.700 0.043 0.000 0.785 59 I N 3.522 124.111 120.570 0.031 0.000 2.264 59 I HA -0.330 3.839 4.170 -0.001 0.000 0.248 59 I C 1.800 177.919 176.117 0.003 0.000 1.111 59 I CA 1.736 63.039 61.300 0.005 0.000 1.382 59 I CB -0.112 37.885 38.000 -0.005 0.000 1.060 59 I HN 0.383 nan 8.210 nan 0.000 0.418 60 A N 0.671 123.498 122.820 0.011 0.000 1.902 60 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 60 A C 1.897 179.487 177.584 0.009 0.000 1.181 60 A CA 2.311 54.353 52.037 0.009 0.000 0.623 60 A CB -0.894 18.114 19.000 0.013 0.000 0.818 60 A HN 0.544 nan 8.150 nan 0.000 0.443 61 N N -0.143 118.566 118.700 0.015 0.000 2.142 61 N HA -0.090 4.650 4.740 -0.001 0.000 0.186 61 N C 1.499 177.013 175.510 0.006 0.000 1.023 61 N CA 1.487 54.546 53.050 0.015 0.000 0.852 61 N CB -0.410 38.091 38.487 0.023 0.000 0.998 61 N HN 0.230 nan 8.380 nan 0.000 0.424 62 V N 1.011 120.928 119.914 0.004 0.000 2.295 62 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 62 V C 2.290 178.376 176.094 -0.014 0.000 1.049 62 V CA 1.906 64.201 62.300 -0.007 0.000 1.024 62 V CB -1.062 30.753 31.823 -0.014 0.000 0.648 62 V HN 0.366 nan 8.190 nan 0.000 0.447 63 A N -0.078 122.734 122.820 -0.013 0.000 1.933 63 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 63 A C 2.403 179.981 177.584 -0.011 0.000 1.175 63 A CA 2.130 54.158 52.037 -0.014 0.000 0.628 63 A CB -0.590 18.403 19.000 -0.012 0.000 0.814 63 A HN 0.507 nan 8.150 nan 0.000 0.444 64 R N -0.255 120.241 120.500 -0.006 0.000 2.081 64 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 64 R C 1.903 178.198 176.300 -0.008 0.000 1.131 64 R CA 1.825 57.922 56.100 -0.004 0.000 0.960 64 R CB -0.391 29.910 30.300 0.002 0.000 0.856 64 R HN 0.551 nan 8.270 nan 0.000 0.436 65 I N 0.383 120.946 120.570 -0.012 0.000 2.252 65 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 65 I C 2.440 178.543 176.117 -0.023 0.000 1.102 65 I CA 1.278 62.567 61.300 -0.019 0.000 1.385 65 I CB -0.177 37.809 38.000 -0.024 0.000 1.064 65 I HN 0.271 nan 8.210 nan 0.000 0.414 66 M N 0.309 119.896 119.600 -0.022 0.000 2.086 66 M HA -0.247 4.232 4.480 -0.001 0.000 0.261 66 M C 2.431 178.719 176.300 -0.020 0.000 1.067 66 M CA 1.779 57.064 55.300 -0.024 0.000 1.116 66 M CB -0.453 32.132 32.600 -0.024 0.000 1.348 66 M HN 0.106 nan 8.290 nan 0.000 0.407 67 K N 0.386 120.776 120.400 -0.016 0.000 2.147 67 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 67 K C 1.385 177.977 176.600 -0.012 0.000 1.049 67 K CA 1.289 57.569 56.287 -0.013 0.000 0.936 67 K CB -0.031 32.463 32.500 -0.010 0.000 0.722 67 K HN 0.291 nan 8.250 nan 0.000 0.446 68 N N 0.327 119.019 118.700 -0.013 0.000 2.512 68 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 68 N C 0.988 176.488 175.510 -0.016 0.000 1.073 68 N CA 0.952 53.994 53.050 -0.013 0.000 0.911 68 N CB 0.171 38.650 38.487 -0.013 0.000 0.964 68 N HN 0.257 nan 8.380 nan 0.000 0.447 69 A N 0.348 123.157 122.820 -0.019 0.000 2.308 69 A HA 0.249 4.568 4.320 -0.001 0.000 0.217 69 A C 0.953 178.527 177.584 -0.018 0.000 1.216 69 A CA -0.216 51.808 52.037 -0.021 0.000 0.864 69 A CB -0.131 18.853 19.000 -0.026 0.000 0.902 69 A HN 0.325 nan 8.150 nan 0.000 0.499 70 I N -4.529 116.032 120.570 -0.015 0.000 3.206 70 I HA 0.670 4.839 4.170 -0.001 0.000 0.313 70 I C -2.980 173.130 176.117 -0.011 0.000 1.103 70 I CA -3.034 58.258 61.300 -0.013 0.000 0.985 70 I CB 0.983 38.975 38.000 -0.013 0.000 1.240 70 I HN -0.240 nan 8.210 nan 0.000 0.464 71 P HA 0.048 nan 4.420 nan 0.000 0.268 71 P C 0.020 177.316 177.300 -0.007 0.000 1.208 71 P CA -0.023 63.072 63.100 -0.008 0.000 0.777 71 P CB 0.572 32.267 31.700 -0.007 0.000 0.875 72 Q N 1.856 121.652 119.800 -0.006 0.000 2.152 72 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 72 Q C 1.454 177.451 176.000 -0.005 0.000 0.985 72 Q CA 2.588 58.387 55.803 -0.005 0.000 0.863 72 Q CB -1.023 27.712 28.738 -0.004 0.000 0.904 72 Q HN 0.624 nan 8.270 nan 0.000 0.422 73 T N -3.365 111.186 114.554 -0.005 0.000 3.107 73 T HA 0.354 4.703 4.350 -0.001 0.000 0.249 73 T C 0.807 175.504 174.700 -0.006 0.000 1.096 73 T CA -0.010 62.087 62.100 -0.005 0.000 1.012 73 T CB -0.087 68.779 68.868 -0.004 0.000 0.977 73 T HN 0.276 nan 8.240 nan 0.000 0.527 74 G N 0.981 109.777 108.800 -0.007 0.000 2.569 74 G HA2 0.506 4.466 3.960 -0.001 0.000 0.249 74 G HA3 0.506 4.466 3.960 -0.001 0.000 0.249 74 G C -0.642 174.253 174.900 -0.008 0.000 1.216 74 G CA -0.721 44.374 45.100 -0.008 0.000 0.845 74 G HN 0.452 nan 8.290 nan 0.000 0.568 75 K N -0.387 120.008 120.400 -0.009 0.000 2.350 75 K HA 0.625 4.945 4.320 -0.001 0.000 0.241 75 K C -0.894 175.699 176.600 -0.012 0.000 0.994 75 K CA -0.699 55.583 56.287 -0.009 0.000 0.839 75 K CB 2.586 35.081 32.500 -0.008 0.000 1.244 75 K HN 0.340 nan 8.250 nan 0.000 0.443 76 I N 1.531 122.093 120.570 -0.013 0.000 2.478 76 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 76 I C -0.348 175.759 176.117 -0.016 0.000 1.042 76 I CA -0.936 60.355 61.300 -0.016 0.000 1.067 76 I CB 2.007 39.996 38.000 -0.018 0.000 1.233 76 I HN 0.652 nan 8.210 nan 0.000 0.431 77 A N 5.478 128.287 122.820 -0.017 0.000 2.445 77 A HA 0.151 4.470 4.320 -0.001 0.000 0.242 77 A C 1.406 178.977 177.584 -0.022 0.000 1.075 77 A CA -0.100 51.926 52.037 -0.018 0.000 0.777 77 A CB 0.418 19.408 19.000 -0.017 0.000 1.013 77 A HN 0.953 nan 8.150 nan 0.000 0.493 78 K N 0.783 121.171 120.400 -0.020 0.000 2.074 78 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 78 K C 1.306 177.886 176.600 -0.034 0.000 1.048 78 K CA 2.301 58.573 56.287 -0.024 0.000 0.926 78 K CB -0.180 32.309 32.500 -0.019 0.000 0.713 78 K HN 0.844 nan 8.250 nan 0.000 0.444 79 D N -0.231 120.151 120.400 -0.030 0.000 2.182 79 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 79 D C 1.594 177.868 176.300 -0.044 0.000 0.986 79 D CA 1.371 55.350 54.000 -0.036 0.000 0.847 79 D CB -0.005 40.780 40.800 -0.026 0.000 0.942 79 D HN 0.372 nan 8.370 nan 0.000 0.467 80 A N 0.152 122.949 122.820 -0.038 0.000 1.929 80 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 80 A C 2.104 179.657 177.584 -0.051 0.000 1.176 80 A CA 1.123 53.136 52.037 -0.040 0.000 0.628 80 A CB -0.303 18.679 19.000 -0.030 0.000 0.816 80 A HN 0.181 nan 8.150 nan 0.000 0.444 81 K N 0.001 120.370 120.400 -0.052 0.000 2.057 81 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 81 K C 1.864 178.406 176.600 -0.096 0.000 1.049 81 K CA 1.618 57.869 56.287 -0.060 0.000 0.931 81 K CB -0.190 32.281 32.500 -0.048 0.000 0.714 81 K HN 0.600 nan 8.250 nan 0.000 0.440 82 E N 0.406 120.540 120.200 -0.110 0.000 2.153 82 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 82 E C 2.204 178.684 176.600 -0.201 0.000 0.988 82 E CA 0.969 57.261 56.400 -0.181 0.000 0.811 82 E CB -0.210 29.404 29.700 -0.142 0.000 0.746 82 E HN 0.332 nan 8.360 nan 0.000 0.466 83 C N 0.431 119.658 119.300 -0.122 0.000 2.432 83 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 83 C C 2.661 177.595 174.990 -0.092 0.000 1.249 83 C CA 0.600 59.561 59.018 -0.095 0.000 1.725 83 C CB -0.719 26.986 27.740 -0.058 0.000 2.028 83 C HN 0.203 nan 8.230 nan 0.000 0.477 84 V N 0.568 120.432 119.914 -0.083 0.000 2.407 84 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 84 V C 2.569 178.618 176.094 -0.076 0.000 1.055 84 V CA 2.176 64.438 62.300 -0.064 0.000 1.049 84 V CB -0.901 30.891 31.823 -0.053 0.000 0.662 84 V HN 0.619 nan 8.190 nan 0.000 0.455 85 Q N -0.275 119.439 119.800 -0.143 0.000 2.061 85 Q HA -0.281 4.059 4.340 -0.001 0.000 0.204 85 Q C 2.328 178.230 176.000 -0.165 0.000 0.984 85 Q CA 2.168 57.857 55.803 -0.191 0.000 0.846 85 Q CB -0.158 28.329 28.738 -0.418 0.000 0.902 85 Q HN 0.716 nan 8.270 nan 0.000 0.421 86 E N -0.383 119.666 120.200 -0.251 0.000 2.051 86 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 86 E C 2.155 178.796 176.600 0.069 0.000 0.991 86 E CA 1.412 57.789 56.400 -0.038 0.000 0.799 86 E CB -0.114 29.554 29.700 -0.053 0.000 0.748 86 E HN 0.369 nan 8.360 nan 0.000 0.449 87 C N 0.317 119.631 119.300 0.023 0.000 2.425 87 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 87 C C 2.728 177.783 174.990 0.109 0.000 1.280 87 C CA 0.270 59.320 59.018 0.055 0.000 1.744 87 C CB -0.668 27.083 27.740 0.018 0.000 1.989 87 C HN 0.263 nan 8.230 nan 0.000 0.491 88 V N 0.610 120.581 119.914 0.095 0.000 2.343 88 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 88 V C 2.503 178.725 176.094 0.214 0.000 1.051 88 V CA 2.377 64.766 62.300 0.149 0.000 1.036 88 V CB -0.757 31.126 31.823 0.100 0.000 0.654 88 V HN 0.554 nan 8.190 nan 0.000 0.451 89 S N -0.674 115.145 115.700 0.199 0.000 2.383 89 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 89 S C 2.011 176.699 174.600 0.147 0.000 1.026 89 S CA 1.523 59.831 58.200 0.180 0.000 0.981 89 S CB -0.222 63.117 63.200 0.231 0.000 0.818 89 S HN 0.650 nan 8.310 nan 0.000 0.472 90 E N 0.875 121.170 120.200 0.159 0.000 2.106 90 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 90 E C 1.593 178.300 176.600 0.178 0.000 0.984 90 E CA 0.840 57.318 56.400 0.131 0.000 0.806 90 E CB -0.344 29.415 29.700 0.098 0.000 0.750 90 E HN 0.485 nan 8.360 nan 0.000 0.458 91 F N 0.611 120.591 119.950 0.050 0.000 2.075 91 F HA -0.101 4.425 4.527 -0.001 0.000 0.297 91 F C 1.879 177.679 175.800 -0.001 0.000 1.113 91 F CA 1.554 59.571 58.000 0.029 0.000 1.218 91 F CB -0.378 38.596 39.000 -0.044 0.000 0.984 91 F HN 0.030 nan 8.300 nan 0.000 0.472 92 I N -0.402 120.117 120.570 -0.086 0.000 2.208 92 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 92 I C 2.438 178.458 176.117 -0.162 0.000 1.097 92 I CA 1.564 62.735 61.300 -0.214 0.000 1.363 92 I CB -0.726 37.252 38.000 -0.038 0.000 1.051 92 I HN 0.107 nan 8.210 nan 0.000 0.413 93 S N 0.565 116.244 115.700 -0.036 0.000 2.383 93 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 93 S C 1.842 176.467 174.600 0.042 0.000 1.026 93 S CA 1.145 59.346 58.200 0.002 0.000 0.981 93 S CB -0.418 62.806 63.200 0.040 0.000 0.818 93 S HN 0.385 nan 8.310 nan 0.000 0.472 94 F N 2.886 122.762 119.950 -0.124 0.000 2.075 94 F HA -0.100 4.426 4.527 -0.001 0.000 0.297 94 F C 1.856 177.562 175.800 -0.156 0.000 1.113 94 F CA 0.995 58.936 58.000 -0.099 0.000 1.218 94 F CB -0.570 38.401 39.000 -0.047 0.000 0.984 94 F HN 0.074 nan 8.300 nan 0.000 0.472 95 I N 0.065 120.395 120.570 -0.399 0.000 2.226 95 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 95 I C 2.319 178.256 176.117 -0.300 0.000 1.100 95 I CA 1.699 62.687 61.300 -0.520 0.000 1.374 95 I CB -1.968 35.612 38.000 -0.700 0.000 1.057 95 I HN 0.155 nan 8.210 nan 0.000 0.413 96 T N 0.746 115.169 114.554 -0.218 0.000 2.788 96 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 96 T C 2.181 176.831 174.700 -0.084 0.000 1.044 96 T CA 1.690 63.713 62.100 -0.128 0.000 1.139 96 T CB -0.155 68.656 68.868 -0.094 0.000 0.867 96 T HN 0.268 nan 8.240 nan 0.000 0.454 97 S N 0.956 116.615 115.700 -0.068 0.000 2.370 97 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 97 S C 2.123 176.698 174.600 -0.042 0.000 1.033 97 S CA 1.363 59.544 58.200 -0.032 0.000 1.011 97 S CB -0.287 62.922 63.200 0.015 0.000 0.852 97 S HN 0.504 nan 8.310 nan 0.000 0.457 98 E N 1.703 121.850 120.200 -0.088 0.000 2.106 98 E HA 0.041 4.390 4.350 -0.001 0.000 0.192 98 E C 1.943 178.546 176.600 0.006 0.000 0.984 98 E CA 1.166 57.532 56.400 -0.057 0.000 0.806 98 E CB -0.471 29.141 29.700 -0.147 0.000 0.750 98 E HN 0.391 nan 8.360 nan 0.000 0.458 99 A N -0.136 122.668 122.820 -0.026 0.000 1.969 99 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 99 A C 2.397 179.982 177.584 0.003 0.000 1.169 99 A CA 1.774 53.816 52.037 0.008 0.000 0.635 99 A CB -0.874 18.107 19.000 -0.032 0.000 0.810 99 A HN 0.314 nan 8.150 nan 0.000 0.445 100 S N -0.675 115.020 115.700 -0.008 0.000 2.368 100 S HA -0.175 4.294 4.470 -0.001 0.000 0.224 100 S C 2.045 176.659 174.600 0.023 0.000 1.029 100 S CA 1.724 59.926 58.200 0.003 0.000 0.988 100 S CB -0.266 62.930 63.200 -0.006 0.000 0.838 100 S HN 0.618 nan 8.310 nan 0.000 0.462 101 E N 1.516 121.723 120.200 0.012 0.000 2.051 101 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 101 E C 2.137 178.756 176.600 0.032 0.000 0.991 101 E CA 1.421 57.829 56.400 0.013 0.000 0.799 101 E CB -0.385 29.320 29.700 0.008 0.000 0.748 101 E HN 0.413 nan 8.360 nan 0.000 0.449 102 R N 0.199 120.703 120.500 0.007 0.000 2.083 102 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 102 R C 2.536 178.784 176.300 -0.086 0.000 1.137 102 R CA 1.843 57.883 56.100 -0.101 0.000 0.951 102 R CB -1.452 28.753 30.300 -0.158 0.000 0.851 102 R HN 0.437 nan 8.270 nan 0.000 0.434 103 C N 0.585 119.865 119.300 -0.034 0.000 2.398 103 C HA -0.161 4.299 4.460 -0.001 0.000 0.276 103 C C 2.749 177.736 174.990 -0.005 0.000 1.222 103 C CA 1.516 60.518 59.018 -0.027 0.000 1.746 103 C CB -1.337 26.400 27.740 -0.005 0.000 2.039 103 C HN 0.688 nan 8.230 nan 0.000 0.470 104 H N -0.262 118.776 119.070 -0.053 0.000 2.353 104 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 104 H C 2.133 177.430 175.328 -0.050 0.000 1.090 104 H CA 2.020 58.042 56.048 -0.043 0.000 1.327 104 H CB -0.349 29.394 29.762 -0.031 0.000 1.383 104 H HN 0.529 nan 8.280 nan 0.000 0.508 105 Q N 0.475 120.351 119.800 0.127 0.000 2.226 105 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 105 Q C 1.503 177.467 176.000 -0.059 0.000 0.975 105 Q CA 0.744 56.578 55.803 0.050 0.000 0.866 105 Q CB 0.037 28.783 28.738 0.013 0.000 0.915 105 Q HN 0.578 nan 8.270 nan 0.000 0.440 106 E N 0.589 120.735 120.200 -0.090 0.000 2.445 106 E HA 0.024 4.373 4.350 -0.001 0.000 0.189 106 E C -0.215 176.323 176.600 -0.104 0.000 1.069 106 E CA -0.117 56.221 56.400 -0.103 0.000 0.871 106 E CB 0.153 29.784 29.700 -0.115 0.000 0.991 106 E HN 0.275 nan 8.360 nan 0.000 0.481 107 K N 0.482 120.797 120.400 -0.142 0.000 3.129 107 K HA -0.219 4.101 4.320 -0.001 0.000 0.273 107 K C 0.210 176.734 176.600 -0.127 0.000 1.123 107 K CA 0.637 56.827 56.287 -0.162 0.000 0.800 107 K CB -0.938 31.492 32.500 -0.117 0.000 1.238 107 K HN 0.114 nan 8.250 nan 0.000 0.492 108 R N -0.290 120.142 120.500 -0.114 0.000 2.960 108 R HA 0.423 4.763 4.340 -0.001 0.000 0.249 108 R C 0.781 177.043 176.300 -0.063 0.000 1.192 108 R CA -0.876 55.178 56.100 -0.076 0.000 1.035 108 R CB 0.910 31.175 30.300 -0.058 0.000 1.234 108 R HN -0.033 nan 8.270 nan 0.000 0.493 109 K N -0.443 119.933 120.400 -0.039 0.000 2.511 109 K HA 0.163 4.483 4.320 -0.001 0.000 0.209 109 K C -0.374 176.219 176.600 -0.011 0.000 1.301 109 K CA 0.316 56.591 56.287 -0.020 0.000 0.967 109 K CB 1.472 33.960 32.500 -0.019 0.000 1.109 109 K HN 0.363 nan 8.250 nan 0.000 0.561 110 T N 2.479 117.023 114.554 -0.016 0.000 2.743 110 T HA 0.381 4.731 4.350 -0.001 0.000 0.292 110 T C 0.122 174.813 174.700 -0.014 0.000 0.972 110 T CA -0.416 61.676 62.100 -0.012 0.000 0.967 110 T CB 0.735 69.596 68.868 -0.012 0.000 0.926 110 T HN 0.035 nan 8.240 nan 0.000 0.459 111 I N 5.366 125.928 120.570 -0.013 0.000 2.664 111 I HA 0.056 4.226 4.170 -0.001 0.000 0.284 111 I C 0.897 177.005 176.117 -0.016 0.000 1.154 111 I CA -0.330 60.961 61.300 -0.015 0.000 1.402 111 I CB -0.053 37.936 38.000 -0.018 0.000 1.395 111 I HN 0.653 nan 8.210 nan 0.000 0.545 112 N N 4.712 123.403 118.700 -0.015 0.000 2.604 112 N HA 0.321 5.061 4.740 -0.001 0.000 0.297 112 N C 1.048 176.556 175.510 -0.003 0.000 1.266 112 N CA -0.430 52.615 53.050 -0.009 0.000 0.961 112 N CB 0.278 38.760 38.487 -0.009 0.000 1.166 112 N HN 0.429 nan 8.380 nan 0.000 0.601 113 G N -0.646 108.157 108.800 0.004 0.000 2.422 113 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 113 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 113 G C 0.963 175.880 174.900 0.028 0.000 1.146 113 G CA 0.588 45.696 45.100 0.014 0.000 0.769 113 G HN 0.729 nan 8.290 nan 0.000 0.547 114 E N 0.572 120.788 120.200 0.028 0.000 2.110 114 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 114 E C 2.037 178.678 176.600 0.068 0.000 0.988 114 E CA 0.996 57.423 56.400 0.045 0.000 0.804 114 E CB -0.051 29.663 29.700 0.023 0.000 0.745 114 E HN 0.329 nan 8.360 nan 0.000 0.458 115 D N 0.820 121.239 120.400 0.032 0.000 2.117 115 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 115 D C 1.969 178.316 176.300 0.079 0.000 0.987 115 D CA 0.767 54.792 54.000 0.042 0.000 0.829 115 D CB -0.067 40.732 40.800 -0.002 0.000 0.961 115 D HN 0.130 nan 8.370 nan 0.000 0.460 116 I N 0.891 121.478 120.570 0.028 0.000 2.202 116 I HA -0.181 3.988 4.170 -0.001 0.000 0.242 116 I C 2.553 178.672 176.117 0.003 0.000 1.091 116 I CA 0.763 62.054 61.300 -0.015 0.000 1.368 116 I CB -0.949 37.029 38.000 -0.035 0.000 1.058 116 I HN 0.045 nan 8.210 nan 0.000 0.410 117 L N -0.517 120.735 121.223 0.049 0.000 2.093 117 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 117 L C 2.619 179.536 176.870 0.078 0.000 1.085 117 L CA 1.122 55.999 54.840 0.062 0.000 0.755 117 L CB -0.706 41.401 42.059 0.080 0.000 0.904 117 L HN 0.122 nan 8.230 nan 0.000 0.435 118 F N 1.115 121.053 119.950 -0.021 0.000 2.134 118 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 118 F C 2.453 178.229 175.800 -0.041 0.000 1.097 118 F CA 1.300 59.287 58.000 -0.021 0.000 1.264 118 F CB -0.224 38.762 39.000 -0.024 0.000 1.001 118 F HN -0.017 nan 8.300 nan 0.000 0.479 119 A N 0.792 123.630 122.820 0.031 0.000 1.902 119 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 119 A C 2.302 179.765 177.584 -0.201 0.000 1.181 119 A CA 2.017 53.978 52.037 -0.126 0.000 0.623 119 A CB -0.841 18.103 19.000 -0.094 0.000 0.818 119 A HN 0.529 nan 8.150 nan 0.000 0.443 120 M N -0.981 118.539 119.600 -0.133 0.000 2.117 120 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 120 M C 2.536 178.845 176.300 0.015 0.000 1.065 120 M CA 1.761 57.035 55.300 -0.043 0.000 1.114 120 M CB -0.381 32.189 32.600 -0.051 0.000 1.361 120 M HN 0.510 nan 8.290 nan 0.000 0.408 121 S N -0.360 115.288 115.700 -0.087 0.000 2.383 121 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 121 S C 1.846 176.322 174.600 -0.207 0.000 1.026 121 S CA 1.765 59.898 58.200 -0.113 0.000 0.981 121 S CB -0.206 62.917 63.200 -0.128 0.000 0.818 121 S HN 0.441 nan 8.310 nan 0.000 0.472 122 T N 2.228 116.558 114.554 -0.373 0.000 2.904 122 T HA 0.139 4.488 4.350 -0.001 0.000 0.267 122 T C 1.395 175.962 174.700 -0.221 0.000 1.059 122 T CA 0.908 62.779 62.100 -0.383 0.000 1.137 122 T CB -0.171 68.332 68.868 -0.607 0.000 0.879 122 T HN 0.334 nan 8.240 nan 0.000 0.467 123 L N 0.272 121.387 121.223 -0.181 0.000 2.612 123 L HA 0.313 4.652 4.340 -0.001 0.000 0.230 123 L C 1.764 178.515 176.870 -0.200 0.000 1.140 123 L CA 0.253 55.015 54.840 -0.130 0.000 0.896 123 L CB -0.154 41.768 42.059 -0.229 0.000 1.065 123 L HN 0.481 nan 8.230 nan 0.000 0.447 124 G N -0.389 108.266 108.800 -0.241 0.000 2.163 124 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.213 124 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.213 124 G C 0.150 174.746 174.900 -0.505 0.000 0.991 124 G CA -0.428 44.438 45.100 -0.390 0.000 0.653 124 G HN 0.283 nan 8.290 nan 0.000 0.518 125 F N 0.992 120.916 119.950 -0.043 0.000 2.923 125 F HA 0.371 4.897 4.527 -0.001 0.000 0.314 125 F C 1.382 177.214 175.800 0.053 0.000 1.196 125 F CA -0.264 57.711 58.000 -0.041 0.000 1.320 125 F CB 0.607 39.407 39.000 -0.334 0.000 0.953 125 F HN 0.104 nan 8.300 nan 0.000 0.505 126 D N 0.743 121.231 120.400 0.146 0.000 2.221 126 D HA -0.197 4.443 4.640 -0.001 0.000 0.204 126 D C 2.297 178.707 176.300 0.184 0.000 0.982 126 D CA 1.865 55.939 54.000 0.124 0.000 0.857 126 D CB 0.264 41.092 40.800 0.047 0.000 0.934 126 D HN 0.226 nan 8.370 nan 0.000 0.475 127 S N -1.313 114.525 115.700 0.231 0.000 2.500 127 S HA -0.182 4.288 4.470 -0.001 0.000 0.239 127 S C 1.651 176.388 174.600 0.229 0.000 0.989 127 S CA 0.464 58.781 58.200 0.195 0.000 0.951 127 S CB -0.653 62.640 63.200 0.154 0.000 0.759 127 S HN 0.323 nan 8.310 nan 0.000 0.523 128 Y N 1.467 121.835 120.300 0.114 0.000 2.475 128 Y HA 0.188 4.738 4.550 -0.001 0.000 0.289 128 Y C 2.553 178.499 175.900 0.076 0.000 1.121 128 Y CA -0.322 57.838 58.100 0.100 0.000 1.257 128 Y CB -0.660 37.884 38.460 0.141 0.000 1.026 128 Y HN 0.117 nan 8.280 nan 0.000 0.555 129 V N 0.049 120.105 119.914 0.237 0.000 2.231 129 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 129 V C 2.313 178.475 176.094 0.115 0.000 1.054 129 V CA 2.137 64.528 62.300 0.150 0.000 1.015 129 V CB -0.427 31.464 31.823 0.112 0.000 0.638 129 V HN 0.287 nan 8.190 nan 0.000 0.444 130 E N -0.533 119.724 120.200 0.094 0.000 2.051 130 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 130 E C 0.375 177.021 176.600 0.077 0.000 0.991 130 E CA 1.765 58.210 56.400 0.074 0.000 0.799 130 E CB -1.782 27.952 29.700 0.057 0.000 0.748 130 E HN 0.500 nan 8.360 nan 0.000 0.449 131 P HA -0.095 nan 4.420 nan 0.000 0.217 131 P C 1.643 179.005 177.300 0.104 0.000 1.150 131 P CA 0.948 64.083 63.100 0.059 0.000 0.832 131 P CB -0.034 31.664 31.700 -0.003 0.000 0.787 132 L N -0.745 120.546 121.223 0.115 0.000 2.056 132 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 132 L C 2.270 179.241 176.870 0.168 0.000 1.078 132 L CA 1.555 56.484 54.840 0.149 0.000 0.749 132 L CB -0.699 41.444 42.059 0.141 0.000 0.901 132 L HN 0.003 nan 8.230 nan 0.000 0.433 133 K N 0.249 120.725 120.400 0.126 0.000 2.057 133 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 133 K C 2.103 178.767 176.600 0.107 0.000 1.049 133 K CA 1.131 57.481 56.287 0.105 0.000 0.931 133 K CB -0.179 32.370 32.500 0.081 0.000 0.714 133 K HN 0.263 nan 8.250 nan 0.000 0.440 134 L N -0.258 121.033 121.223 0.113 0.000 2.046 134 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 134 L C 2.529 179.478 176.870 0.131 0.000 1.077 134 L CA 1.229 56.131 54.840 0.104 0.000 0.747 134 L CB -0.548 41.568 42.059 0.096 0.000 0.896 134 L HN 0.168 nan 8.230 nan 0.000 0.432 135 Y N 0.602 120.936 120.300 0.057 0.000 2.145 135 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 135 Y C 2.388 178.353 175.900 0.109 0.000 1.145 135 Y CA 1.646 59.791 58.100 0.076 0.000 1.148 135 Y CB -0.153 38.341 38.460 0.056 0.000 0.981 135 Y HN 0.037 nan 8.280 nan 0.000 0.507 136 L N 0.769 122.061 121.223 0.115 0.000 2.093 136 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 136 L C 2.475 179.371 176.870 0.045 0.000 1.085 136 L CA 2.164 57.031 54.840 0.045 0.000 0.755 136 L CB -1.100 41.009 42.059 0.084 0.000 0.904 136 L HN 0.466 nan 8.230 nan 0.000 0.435 137 Q N -0.490 119.336 119.800 0.044 0.000 2.084 137 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 137 Q C 2.127 178.132 176.000 0.009 0.000 0.978 137 Q CA 1.910 57.732 55.803 0.033 0.000 0.844 137 Q CB -0.035 28.724 28.738 0.035 0.000 0.898 137 Q HN 0.539 nan 8.270 nan 0.000 0.426 138 K N -0.415 119.974 120.400 -0.018 0.000 2.148 138 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 138 K C 1.863 178.411 176.600 -0.087 0.000 1.050 138 K CA 1.154 57.410 56.287 -0.052 0.000 0.942 138 K CB -0.212 32.253 32.500 -0.057 0.000 0.724 138 K HN 0.188 nan 8.250 nan 0.000 0.446 139 F N 1.893 121.679 119.950 -0.274 0.000 2.171 139 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 139 F C 1.846 177.566 175.800 -0.134 0.000 1.090 139 F CA 1.410 59.252 58.000 -0.264 0.000 1.293 139 F CB 0.241 39.028 39.000 -0.356 0.000 1.013 139 F HN -0.149 nan 8.300 nan 0.000 0.486 140 R N 0.340 120.890 120.500 0.084 0.000 2.312 140 R HA 0.071 4.410 4.340 -0.001 0.000 0.205 140 R C 0.652 176.936 176.300 -0.025 0.000 0.904 140 R CA 0.171 56.296 56.100 0.041 0.000 1.052 140 R CB -0.203 30.159 30.300 0.103 0.000 1.014 140 R HN 0.462 nan 8.270 nan 0.000 0.503 141 E N 0.000 120.174 120.200 -0.043 0.000 2.725 141 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 141 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 141 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440