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 1t6t_1_1 DATA FIRST_RESID 5 DATA SEQUENCE PRNLSEWIKE LKKASREAVI LVEGKNDKKA LSKFSIKNVI DLSGKRYADV DATA SEQUENCE VDXLEGKWEK VILLFDLDTH GERINQKXKE LLSSQGFLVD ENFRNFLKKW DATA SEQUENCE NIIHIEEI 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.446 177.300 0.243 0.000 1.155 5 P CA 0.000 63.102 63.100 0.003 0.000 0.800 5 P CB 0.000 31.737 31.700 0.061 0.000 0.726 6 R N 1.584 122.206 120.500 0.204 0.000 2.275 6 R HA 0.138 4.470 4.340 -0.013 0.000 0.199 6 R C 0.137 176.538 176.300 0.169 0.000 0.989 6 R CA 0.587 56.819 56.100 0.221 0.000 1.016 6 R CB -0.216 30.152 30.300 0.114 0.000 0.918 6 R HN 0.577 nan 8.270 nan 0.000 0.473 7 N N -1.615 117.127 118.700 0.070 0.000 3.106 7 N HA 0.021 4.753 4.740 -0.013 0.000 0.253 7 N C -0.111 175.187 175.510 -0.353 0.000 1.506 7 N CA -0.874 51.982 53.050 -0.324 0.000 0.876 7 N CB 0.442 38.789 38.487 -0.232 0.000 1.452 7 N HN -0.081 nan 8.380 nan 0.000 0.542 8 L N -0.064 120.791 121.223 -0.614 0.000 2.131 8 L HA 0.022 4.354 4.340 -0.013 0.000 0.210 8 L C 2.042 178.907 176.870 -0.008 0.000 1.092 8 L CA 2.016 56.686 54.840 -0.284 0.000 0.759 8 L CB -0.984 40.868 42.059 -0.346 0.000 0.903 8 L HN 0.818 nan 8.230 nan 0.000 0.435 9 S N -0.886 114.779 115.700 -0.059 0.000 2.368 9 S HA -0.191 4.270 4.470 -0.013 0.000 0.225 9 S C 1.869 176.495 174.600 0.043 0.000 1.030 9 S CA 1.500 59.694 58.200 -0.011 0.000 0.999 9 S CB -0.235 62.954 63.200 -0.018 0.000 0.844 9 S HN 0.630 nan 8.310 nan 0.000 0.459 10 E N -0.910 119.330 120.200 0.067 0.000 2.208 10 E HA -0.131 4.211 4.350 -0.013 0.000 0.193 10 E C 1.646 178.333 176.600 0.145 0.000 0.988 10 E CA 0.840 57.290 56.400 0.083 0.000 0.828 10 E CB -0.219 29.525 29.700 0.074 0.000 0.763 10 E HN 0.784 nan 8.360 nan 0.000 0.478 11 W N 1.627 122.950 121.300 0.038 0.000 2.355 11 W HA -0.152 4.500 4.660 -0.014 0.000 0.309 11 W C 1.800 178.346 176.519 0.044 0.000 1.206 11 W CA 1.330 58.737 57.345 0.103 0.000 1.284 11 W CB -0.131 29.502 29.460 0.288 0.000 1.145 11 W HN -0.088 nan 8.180 nan 0.000 0.502 12 I N 0.701 121.423 120.570 0.253 0.000 2.226 12 I HA -0.327 3.835 4.170 -0.013 0.000 0.245 12 I C 2.571 178.610 176.117 -0.131 0.000 1.100 12 I CA 1.804 63.078 61.300 -0.045 0.000 1.374 12 I CB -0.715 37.163 38.000 -0.204 0.000 1.057 12 I HN -0.029 nan 8.210 nan 0.000 0.413 13 K N 0.796 121.168 120.400 -0.047 0.000 2.057 13 K HA -0.212 4.100 4.320 -0.013 0.000 0.207 13 K C 2.040 178.600 176.600 -0.067 0.000 1.049 13 K CA 1.431 57.695 56.287 -0.039 0.000 0.931 13 K CB 0.085 32.584 32.500 -0.002 0.000 0.714 13 K HN 0.169 nan 8.250 nan 0.000 0.440 14 E N 0.803 120.969 120.200 -0.057 0.000 2.106 14 E HA -0.168 4.173 4.350 -0.013 0.000 0.192 14 E C 1.970 178.503 176.600 -0.111 0.000 0.984 14 E CA 0.629 57.021 56.400 -0.014 0.000 0.806 14 E CB -0.252 29.479 29.700 0.051 0.000 0.750 14 E HN 0.243 nan 8.360 nan 0.000 0.458 15 L N 1.674 122.631 121.223 -0.444 0.000 2.093 15 L HA -0.122 4.210 4.340 -0.013 0.000 0.208 15 L C 2.264 178.809 176.870 -0.543 0.000 1.085 15 L CA 1.805 56.041 54.840 -1.006 0.000 0.755 15 L CB -0.364 40.890 42.059 -1.343 0.000 0.904 15 L HN -0.041 nan 8.230 nan 0.000 0.435 16 K N -0.328 119.880 120.400 -0.320 0.000 2.026 16 K HA -0.263 4.049 4.320 -0.013 0.000 0.208 16 K C 2.325 178.843 176.600 -0.137 0.000 1.048 16 K CA 1.792 57.969 56.287 -0.185 0.000 0.929 16 K CB -0.179 32.265 32.500 -0.094 0.000 0.713 16 K HN 0.325 nan 8.250 nan 0.000 0.439 17 K N 0.160 120.496 120.400 -0.106 0.000 2.032 17 K HA -0.149 4.163 4.320 -0.013 0.000 0.209 17 K C 1.945 178.515 176.600 -0.051 0.000 1.048 17 K CA 1.443 57.699 56.287 -0.052 0.000 0.927 17 K CB -0.243 32.243 32.500 -0.023 0.000 0.712 17 K HN 0.226 nan 8.250 nan 0.000 0.441 18 A N 0.960 123.729 122.820 -0.086 0.000 2.019 18 A HA -0.129 4.183 4.320 -0.013 0.000 0.219 18 A C 1.999 179.518 177.584 -0.108 0.000 1.164 18 A CA 1.920 53.919 52.037 -0.062 0.000 0.644 18 A CB -0.660 18.315 19.000 -0.043 0.000 0.805 18 A HN 0.587 nan 8.150 nan 0.000 0.449 19 S N -0.819 114.769 115.700 -0.187 0.000 2.547 19 S HA -0.060 4.402 4.470 -0.013 0.000 0.235 19 S C 1.574 176.116 174.600 -0.095 0.000 0.980 19 S CA 1.020 59.101 58.200 -0.198 0.000 0.941 19 S CB -0.246 62.816 63.200 -0.230 0.000 0.763 19 S HN 0.514 nan 8.310 nan 0.000 0.532 20 R N 0.750 121.252 120.500 0.003 0.000 2.280 20 R HA 0.283 4.615 4.340 -0.013 0.000 0.195 20 R C 1.508 177.962 176.300 0.257 0.000 0.935 20 R CA 0.682 56.852 56.100 0.117 0.000 1.033 20 R CB 0.104 30.450 30.300 0.078 0.000 0.964 20 R HN 0.428 nan 8.270 nan 0.000 0.489 21 E N -0.981 119.344 120.200 0.208 0.000 2.514 21 E HA 0.340 4.682 4.350 -0.013 0.000 0.215 21 E C -0.226 176.593 176.600 0.365 0.000 0.946 21 E CA 0.174 56.745 56.400 0.284 0.000 1.038 21 E CB 1.341 31.130 29.700 0.147 0.000 1.069 21 E HN 0.150 nan 8.360 nan 0.000 0.503 22 A N 0.533 123.446 122.820 0.155 0.000 2.594 22 A HA 0.575 4.887 4.320 -0.013 0.000 0.295 22 A C -0.791 176.562 177.584 -0.384 0.000 1.071 22 A CA -0.600 51.445 52.037 0.013 0.000 0.685 22 A CB 1.498 20.514 19.000 0.026 0.000 1.285 22 A HN -0.070 nan 8.150 nan 0.000 0.405 23 V N 1.860 121.469 119.914 -0.508 0.000 2.509 23 V HA 0.366 4.477 4.120 -0.013 0.000 0.284 23 V C 0.007 175.877 176.094 -0.373 0.000 1.047 23 V CA -0.142 61.783 62.300 -0.625 0.000 0.952 23 V CB 1.236 32.622 31.823 -0.728 0.000 0.988 23 V HN 0.654 nan 8.190 nan 0.000 0.469 24 I N 5.205 125.565 120.570 -0.350 0.000 2.353 24 I HA 0.368 4.530 4.170 -0.013 0.000 0.293 24 I C -0.391 175.561 176.117 -0.274 0.000 0.992 24 I CA -0.176 60.946 61.300 -0.296 0.000 1.268 24 I CB 1.092 38.918 38.000 -0.290 0.000 1.387 24 I HN 0.329 nan 8.210 nan 0.000 0.478 25 L N 7.365 128.403 121.223 -0.309 0.000 2.313 25 L HA 0.668 4.999 4.340 -0.013 0.000 0.283 25 L C -0.290 176.239 176.870 -0.569 0.000 1.013 25 L CA -0.819 53.819 54.840 -0.336 0.000 0.816 25 L CB 1.653 43.551 42.059 -0.267 0.000 1.236 25 L HN 0.405 nan 8.230 nan 0.000 0.419 26 V N -0.879 118.832 119.914 -0.338 0.000 3.126 26 V HA 0.512 4.624 4.120 -0.013 0.000 0.314 26 V C 0.449 176.604 176.094 0.102 0.000 1.138 26 V CA -0.648 61.495 62.300 -0.262 0.000 1.034 26 V CB 2.403 34.172 31.823 -0.090 0.000 1.075 26 V HN 0.741 nan 8.190 nan 0.000 0.442 27 E N 1.295 121.668 120.200 0.289 0.000 2.033 27 E HA 0.180 4.522 4.350 -0.013 0.000 0.189 27 E C 0.787 177.515 176.600 0.213 0.000 0.979 27 E CA 1.512 58.135 56.400 0.373 0.000 0.802 27 E CB 0.227 30.165 29.700 0.396 0.000 0.763 27 E HN 1.023 nan 8.360 nan 0.000 0.449 28 G N 0.005 108.898 108.800 0.154 0.000 2.568 28 G HA2 0.249 4.201 3.960 -0.013 0.000 0.313 28 G HA3 0.249 4.201 3.960 -0.013 0.000 0.313 28 G C 0.324 175.263 174.900 0.065 0.000 1.227 28 G CA -0.240 44.921 45.100 0.101 0.000 0.979 28 G HN 0.076 nan 8.290 nan 0.000 0.486 29 K N -0.274 120.154 120.400 0.047 0.000 2.147 29 K HA -0.094 4.218 4.320 -0.013 0.000 0.205 29 K C 1.796 178.411 176.600 0.026 0.000 1.049 29 K CA 1.343 57.648 56.287 0.029 0.000 0.936 29 K CB -0.047 32.465 32.500 0.021 0.000 0.722 29 K HN 0.459 nan 8.250 nan 0.000 0.446 30 N N 1.096 119.814 118.700 0.030 0.000 2.331 30 N HA -0.116 4.616 4.740 -0.013 0.000 0.180 30 N C 0.965 176.500 175.510 0.041 0.000 1.019 30 N CA 1.059 54.126 53.050 0.027 0.000 0.881 30 N CB -0.028 38.471 38.487 0.020 0.000 0.972 30 N HN 0.305 nan 8.380 nan 0.000 0.435 31 D N 0.990 121.422 120.400 0.054 0.000 2.149 31 D HA -0.121 4.511 4.640 -0.013 0.000 0.201 31 D C 1.851 178.182 176.300 0.052 0.000 0.972 31 D CA 0.838 54.879 54.000 0.068 0.000 0.835 31 D CB 0.040 40.886 40.800 0.077 0.000 0.966 31 D HN 0.301 nan 8.370 nan 0.000 0.476 32 K N 1.378 121.797 120.400 0.031 0.000 2.057 32 K HA -0.150 4.162 4.320 -0.013 0.000 0.207 32 K C 2.040 178.650 176.600 0.018 0.000 1.049 32 K CA 1.044 57.338 56.287 0.012 0.000 0.931 32 K CB 0.132 32.632 32.500 -0.000 0.000 0.714 32 K HN -0.101 nan 8.250 nan 0.000 0.440 33 K N 0.085 120.496 120.400 0.018 0.000 2.057 33 K HA -0.119 4.193 4.320 -0.013 0.000 0.207 33 K C 1.963 178.572 176.600 0.016 0.000 1.049 33 K CA 1.184 57.476 56.287 0.009 0.000 0.931 33 K CB -0.175 32.327 32.500 0.004 0.000 0.714 33 K HN 0.230 nan 8.250 nan 0.000 0.440 34 A N 1.397 124.244 122.820 0.046 0.000 1.883 34 A HA -0.144 4.168 4.320 -0.013 0.000 0.217 34 A C 2.109 179.786 177.584 0.155 0.000 1.186 34 A CA 1.370 53.457 52.037 0.084 0.000 0.624 34 A CB -0.645 18.433 19.000 0.129 0.000 0.822 34 A HN 0.328 nan 8.150 nan 0.000 0.444 35 L N -0.738 120.580 121.223 0.159 0.000 2.141 35 L HA -0.140 4.192 4.340 -0.013 0.000 0.209 35 L C 2.856 179.813 176.870 0.146 0.000 1.094 35 L CA 1.352 56.315 54.840 0.205 0.000 0.763 35 L CB -0.415 41.696 42.059 0.087 0.000 0.908 35 L HN 0.490 nan 8.230 nan 0.000 0.437 36 S N 0.017 115.748 115.700 0.052 0.000 2.400 36 S HA -0.192 4.270 4.470 -0.013 0.000 0.232 36 S C 1.927 176.507 174.600 -0.032 0.000 1.025 36 S CA 1.305 59.509 58.200 0.008 0.000 0.993 36 S CB -0.056 63.138 63.200 -0.011 0.000 0.808 36 S HN 0.352 nan 8.310 nan 0.000 0.478 37 K N -0.489 119.847 120.400 -0.107 0.000 2.283 37 K HA -0.024 4.287 4.320 -0.013 0.000 0.202 37 K C 0.574 176.950 176.600 -0.374 0.000 1.048 37 K CA 0.973 57.093 56.287 -0.277 0.000 0.948 37 K CB -0.170 32.076 32.500 -0.423 0.000 0.742 37 K HN 0.436 nan 8.250 nan 0.000 0.458 38 F N 0.562 120.515 119.950 0.004 0.000 2.641 38 F HA 0.146 4.661 4.527 -0.019 0.000 0.302 38 F C 0.447 176.239 175.800 -0.013 0.000 1.098 38 F CA -0.217 57.785 58.000 0.004 0.000 1.318 38 F CB 0.222 39.234 39.000 0.020 0.000 1.035 38 F HN -0.202 nan 8.300 nan 0.000 0.551 39 S N 0.646 116.399 115.700 0.087 0.000 3.672 39 S HA -0.207 4.255 4.470 -0.013 0.000 0.319 39 S C 0.109 174.729 174.600 0.033 0.000 1.151 39 S CA 0.217 58.444 58.200 0.045 0.000 0.911 39 S CB -2.106 61.118 63.200 0.040 0.000 0.939 39 S HN 0.342 nan 8.310 nan 0.000 0.524 40 I N 1.173 121.768 120.570 0.042 0.000 2.337 40 I HA 0.256 4.418 4.170 -0.013 0.000 0.285 40 I C 0.997 177.094 176.117 -0.032 0.000 1.041 40 I CA -0.494 60.796 61.300 -0.018 0.000 1.199 40 I CB 1.007 38.988 38.000 -0.032 0.000 1.370 40 I HN -0.022 nan 8.210 nan 0.000 0.470 41 K N 2.762 123.133 120.400 -0.050 0.000 2.370 41 K HA 0.111 4.423 4.320 -0.013 0.000 0.194 41 K C 0.663 177.211 176.600 -0.086 0.000 1.070 41 K CA 0.197 56.454 56.287 -0.050 0.000 0.998 41 K CB -0.000 32.484 32.500 -0.027 0.000 0.911 41 K HN 0.329 nan 8.250 nan 0.000 0.533 42 N N 2.018 120.638 118.700 -0.132 0.000 2.971 42 N HA 0.046 4.778 4.740 -0.013 0.000 0.294 42 N C -1.389 173.966 175.510 -0.259 0.000 1.210 42 N CA 0.078 52.996 53.050 -0.219 0.000 1.157 42 N CB -0.239 38.062 38.487 -0.311 0.000 1.450 42 N HN -0.234 nan 8.380 nan 0.000 0.527 43 V N 2.956 122.758 119.914 -0.186 0.000 2.709 43 V HA 0.495 4.607 4.120 -0.013 0.000 0.308 43 V C 0.044 176.059 176.094 -0.133 0.000 1.062 43 V CA -0.832 61.365 62.300 -0.171 0.000 0.901 43 V CB 2.054 33.804 31.823 -0.120 0.000 1.003 43 V HN 0.180 nan 8.190 nan 0.000 0.425 44 I N 4.157 124.646 120.570 -0.135 0.000 2.433 44 I HA 0.423 4.585 4.170 -0.013 0.000 0.292 44 I C -0.895 175.196 176.117 -0.043 0.000 1.001 44 I CA -0.591 60.660 61.300 -0.082 0.000 1.119 44 I CB 2.062 40.010 38.000 -0.087 0.000 1.289 44 I HN 0.719 nan 8.210 nan 0.000 0.438 45 D N 6.536 126.934 120.400 -0.003 0.000 2.198 45 D HA 0.110 4.742 4.640 -0.013 0.000 0.245 45 D C 0.492 176.839 176.300 0.078 0.000 1.079 45 D CA -0.618 53.406 54.000 0.041 0.000 0.854 45 D CB 2.664 43.487 40.800 0.039 0.000 1.148 45 D HN 0.325 nan 8.370 nan 0.000 0.456 46 L N 2.247 123.559 121.223 0.149 0.000 2.131 46 L HA 0.000 4.332 4.340 -0.013 0.000 0.206 46 L C 1.038 177.984 176.870 0.126 0.000 1.087 46 L CA 0.886 55.829 54.840 0.172 0.000 0.767 46 L CB -0.329 41.899 42.059 0.283 0.000 0.917 46 L HN 0.470 nan 8.230 nan 0.000 0.441 47 S N -0.163 115.611 115.700 0.123 0.000 2.544 47 S HA 0.357 4.819 4.470 -0.013 0.000 0.290 47 S C 1.170 175.800 174.600 0.050 0.000 1.276 47 S CA 0.590 58.843 58.200 0.089 0.000 1.075 47 S CB -0.230 63.025 63.200 0.091 0.000 0.849 47 S HN 0.904 nan 8.310 nan 0.000 0.494 48 G N 3.915 112.729 108.800 0.025 0.000 2.175 48 G HA2 -0.183 3.769 3.960 -0.013 0.000 0.244 48 G HA3 -0.183 3.769 3.960 -0.013 0.000 0.244 48 G C -0.171 174.727 174.900 -0.005 0.000 0.982 48 G CA 0.229 45.333 45.100 0.007 0.000 0.641 48 G HN 0.722 nan 8.290 nan 0.000 0.527 49 K N -0.065 120.331 120.400 -0.006 0.000 2.385 49 K HA 0.622 4.933 4.320 -0.013 0.000 0.248 49 K C 0.197 176.753 176.600 -0.073 0.000 0.955 49 K CA -1.034 55.243 56.287 -0.015 0.000 0.816 49 K CB 1.823 34.336 32.500 0.022 0.000 1.250 49 K HN 0.166 nan 8.250 nan 0.000 0.434 50 R N 0.975 121.425 120.500 -0.083 0.000 2.490 50 R HA 0.110 4.441 4.340 -0.013 0.000 0.278 50 R C 0.578 176.835 176.300 -0.073 0.000 1.069 50 R CA -0.272 55.726 56.100 -0.170 0.000 1.080 50 R CB 0.171 30.413 30.300 -0.098 0.000 1.030 50 R HN 0.583 nan 8.270 nan 0.000 0.491 51 Y N 1.076 121.380 120.300 0.006 0.000 2.207 51 Y HA -0.232 4.306 4.550 -0.021 0.000 0.287 51 Y C 2.310 178.216 175.900 0.011 0.000 1.156 51 Y CA 1.416 59.517 58.100 0.003 0.000 1.182 51 Y CB -0.754 37.702 38.460 -0.005 0.000 0.979 51 Y HN 0.756 nan 8.280 nan 0.000 0.521 52 A N -0.149 122.761 122.820 0.150 0.000 2.067 52 A HA -0.135 4.177 4.320 -0.013 0.000 0.219 52 A C 1.808 179.439 177.584 0.078 0.000 1.158 52 A CA 1.550 53.651 52.037 0.106 0.000 0.661 52 A CB -0.540 18.509 19.000 0.081 0.000 0.801 52 A HN 0.328 nan 8.150 nan 0.000 0.452 53 D N -0.174 120.260 120.400 0.057 0.000 2.178 53 D HA -0.092 4.540 4.640 -0.013 0.000 0.202 53 D C 2.003 178.330 176.300 0.046 0.000 0.974 53 D CA 1.248 55.274 54.000 0.044 0.000 0.841 53 D CB -0.238 40.578 40.800 0.026 0.000 0.953 53 D HN 0.253 nan 8.370 nan 0.000 0.478 54 V N 0.591 120.533 119.914 0.047 0.000 2.358 54 V HA -0.184 3.928 4.120 -0.013 0.000 0.246 54 V C 2.648 178.726 176.094 -0.028 0.000 1.047 54 V CA 0.898 63.201 62.300 0.005 0.000 1.035 54 V CB -0.395 31.431 31.823 0.005 0.000 0.658 54 V HN 0.052 nan 8.190 nan 0.000 0.452 55 V N -0.387 119.536 119.914 0.014 0.000 2.295 55 V HA -0.181 3.931 4.120 -0.013 0.000 0.246 55 V C 1.228 177.419 176.094 0.162 0.000 1.049 55 V CA 1.395 63.743 62.300 0.080 0.000 1.024 55 V CB -0.586 31.344 31.823 0.178 0.000 0.648 55 V HN 0.548 nan 8.190 nan 0.000 0.447 59 E N 1.799 122.248 120.200 0.415 0.000 2.694 59 E HA 0.134 4.476 4.350 -0.013 0.000 0.250 59 E C 1.301 177.999 176.600 0.163 0.000 0.963 59 E CA 1.277 57.859 56.400 0.304 0.000 0.949 59 E CB 0.324 30.149 29.700 0.208 0.000 0.911 59 E HN 0.386 nan 8.360 nan 0.000 0.500 60 G N 4.274 113.129 108.800 0.092 0.000 2.184 60 G HA2 -0.351 3.601 3.960 -0.013 0.000 0.264 60 G HA3 -0.351 3.601 3.960 -0.013 0.000 0.264 60 G C 0.808 175.697 174.900 -0.017 0.000 0.975 60 G CA 0.858 45.970 45.100 0.021 0.000 0.642 60 G HN 0.626 nan 8.290 nan 0.000 0.536 61 K N -1.986 118.423 120.400 0.016 0.000 2.344 61 K HA 0.283 4.595 4.320 -0.013 0.000 0.200 61 K C 0.269 176.584 176.600 -0.476 0.000 1.132 61 K CA 0.447 56.607 56.287 -0.211 0.000 0.935 61 K CB 0.613 33.070 32.500 -0.072 0.000 1.089 61 K HN 0.344 nan 8.250 nan 0.000 0.496 62 W N 0.966 122.348 121.300 0.137 0.000 2.819 62 W HA 0.319 4.979 4.660 0.000 0.000 0.337 62 W C 0.446 177.112 176.519 0.245 0.000 1.077 62 W CA -0.645 56.787 57.345 0.145 0.000 1.226 62 W CB 1.372 30.896 29.460 0.107 0.000 1.419 62 W HN -0.064 nan 8.180 nan 0.000 0.502 63 E N 0.796 121.228 120.200 0.387 0.000 2.389 63 E HA 0.050 4.392 4.350 -0.013 0.000 0.199 63 E C 0.255 177.071 176.600 0.360 0.000 0.978 63 E CA 0.259 56.836 56.400 0.295 0.000 0.912 63 E CB 0.885 30.663 29.700 0.130 0.000 0.907 63 E HN 0.202 nan 8.360 nan 0.000 0.494 64 K N 1.171 121.770 120.400 0.332 0.000 2.318 64 K HA 0.473 4.785 4.320 -0.013 0.000 0.249 64 K C -1.445 175.248 176.600 0.155 0.000 0.942 64 K CA -0.529 55.898 56.287 0.233 0.000 0.808 64 K CB 2.096 34.698 32.500 0.170 0.000 1.189 64 K HN -0.199 nan 8.250 nan 0.000 0.428 65 V N 4.883 124.845 119.914 0.079 0.000 2.709 65 V HA 0.430 4.542 4.120 -0.013 0.000 0.308 65 V C -0.502 175.576 176.094 -0.028 0.000 1.062 65 V CA -0.857 61.421 62.300 -0.036 0.000 0.901 65 V CB 1.822 33.586 31.823 -0.098 0.000 1.003 65 V HN 0.705 nan 8.190 nan 0.000 0.425 66 I N 5.154 125.672 120.570 -0.088 0.000 2.312 66 I HA 0.363 4.525 4.170 -0.013 0.000 0.290 66 I C -0.385 175.659 176.117 -0.121 0.000 1.008 66 I CA -0.298 60.965 61.300 -0.062 0.000 1.226 66 I CB 1.164 39.085 38.000 -0.131 0.000 1.371 66 I HN 0.344 nan 8.210 nan 0.000 0.468 67 L N 7.552 128.738 121.223 -0.062 0.000 2.281 67 L HA 0.361 4.693 4.340 -0.013 0.000 0.285 67 L C -0.003 176.764 176.870 -0.171 0.000 1.074 67 L CA -0.198 54.549 54.840 -0.154 0.000 0.817 67 L CB 0.718 42.806 42.059 0.047 0.000 1.168 67 L HN 0.555 nan 8.230 nan 0.000 0.434 68 L N 4.716 125.683 121.223 -0.426 0.000 2.783 68 L HA 0.360 4.692 4.340 -0.013 0.000 0.265 68 L C -0.747 175.957 176.870 -0.276 0.000 1.398 68 L CA -0.240 54.474 54.840 -0.209 0.000 0.802 68 L CB 0.291 42.286 42.059 -0.107 0.000 1.126 68 L HN 0.405 nan 8.230 nan 0.000 0.529 69 F N -0.430 119.555 119.950 0.059 0.000 2.371 69 F HA 0.280 4.797 4.527 -0.017 0.000 0.329 69 F C 1.202 177.038 175.800 0.059 0.000 1.107 69 F CA -0.571 57.458 58.000 0.048 0.000 1.137 69 F CB 0.494 39.496 39.000 0.003 0.000 1.214 69 F HN 0.120 nan 8.300 nan 0.000 0.536 70 D N 1.171 121.740 120.400 0.282 0.000 2.390 70 D HA 0.028 4.660 4.640 -0.013 0.000 0.236 70 D C 1.147 177.506 176.300 0.097 0.000 1.189 70 D CA 0.298 54.401 54.000 0.173 0.000 0.887 70 D CB 0.634 41.591 40.800 0.261 0.000 1.198 70 D HN 0.423 nan 8.370 nan 0.000 0.444 71 L N 0.508 121.725 121.223 -0.009 0.000 2.591 71 L HA 0.018 4.350 4.340 -0.013 0.000 0.228 71 L C 0.695 177.548 176.870 -0.028 0.000 1.133 71 L CA -0.208 54.620 54.840 -0.021 0.000 0.880 71 L CB -0.567 41.460 42.059 -0.053 0.000 1.033 71 L HN 0.352 nan 8.230 nan 0.000 0.450 72 D N -1.578 118.810 120.400 -0.020 0.000 2.393 72 D HA -0.032 4.599 4.640 -0.013 0.000 0.246 72 D C 1.217 177.549 176.300 0.053 0.000 1.275 72 D CA -0.219 53.796 54.000 0.025 0.000 0.979 72 D CB 0.350 41.212 40.800 0.103 0.000 1.101 72 D HN -0.208 nan 8.370 nan 0.000 0.505 73 T N -1.457 113.136 114.554 0.065 0.000 2.746 73 T HA -0.223 4.119 4.350 -0.013 0.000 0.267 73 T C 1.552 176.291 174.700 0.065 0.000 1.039 73 T CA 1.974 64.105 62.100 0.052 0.000 1.142 73 T CB -0.687 68.213 68.868 0.053 0.000 0.866 73 T HN 0.610 nan 8.240 nan 0.000 0.444 74 H N 0.913 119.996 119.070 0.022 0.000 2.319 74 H HA -0.006 4.540 4.556 -0.015 0.000 0.299 74 H C 2.355 177.679 175.328 -0.006 0.000 1.092 74 H CA 1.920 57.976 56.048 0.014 0.000 1.302 74 H CB -0.791 28.995 29.762 0.041 0.000 1.373 74 H HN 0.319 nan 8.280 nan 0.000 0.497 75 G N -0.405 108.392 108.800 -0.005 0.000 2.418 75 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.217 75 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.217 75 G C 1.746 176.591 174.900 -0.091 0.000 1.158 75 G CA 0.910 45.987 45.100 -0.038 0.000 0.771 75 G HN 0.464 nan 8.290 nan 0.000 0.545 76 E N 0.723 120.894 120.200 -0.049 0.000 2.110 76 E HA -0.044 4.298 4.350 -0.013 0.000 0.193 76 E C 2.609 179.139 176.600 -0.116 0.000 0.988 76 E CA 0.883 57.253 56.400 -0.050 0.000 0.804 76 E CB -0.201 29.484 29.700 -0.025 0.000 0.745 76 E HN 0.432 nan 8.360 nan 0.000 0.458 77 R N -0.249 120.160 120.500 -0.151 0.000 2.075 77 R HA -0.012 4.320 4.340 -0.013 0.000 0.232 77 R C 2.505 178.631 176.300 -0.289 0.000 1.126 77 R CA 1.557 57.551 56.100 -0.177 0.000 0.963 77 R CB -0.357 29.858 30.300 -0.142 0.000 0.858 77 R HN 0.273 nan 8.270 nan 0.000 0.435 78 I N 1.062 121.364 120.570 -0.446 0.000 2.315 78 I HA -0.272 3.890 4.170 -0.013 0.000 0.248 78 I C 2.470 178.141 176.117 -0.744 0.000 1.117 78 I CA 0.914 61.809 61.300 -0.676 0.000 1.404 78 I CB -0.457 36.980 38.000 -0.939 0.000 1.071 78 I HN 0.309 nan 8.210 nan 0.000 0.419 79 N N 0.812 119.196 118.700 -0.527 0.000 2.069 79 N HA -0.232 4.500 4.740 -0.013 0.000 0.191 79 N C 1.866 177.312 175.510 -0.106 0.000 1.031 79 N CA 1.470 54.435 53.050 -0.141 0.000 0.852 79 N CB 0.086 38.631 38.487 0.096 0.000 1.018 79 N HN 0.321 nan 8.380 nan 0.000 0.423 80 Q N 0.947 120.668 119.800 -0.133 0.000 2.124 80 Q HA -0.064 4.268 4.340 -0.013 0.000 0.202 80 Q C 0.986 176.903 176.000 -0.139 0.000 0.977 80 Q CA 0.950 56.693 55.803 -0.101 0.000 0.850 80 Q CB -0.480 28.205 28.738 -0.088 0.000 0.901 80 Q HN 0.265 nan 8.270 nan 0.000 0.429 84 E N 1.604 121.791 120.200 -0.021 0.000 2.077 84 E HA -0.134 4.208 4.350 -0.013 0.000 0.193 84 E C 1.829 178.433 176.600 0.007 0.000 0.989 84 E CA 1.767 58.161 56.400 -0.011 0.000 0.800 84 E CB -0.119 29.560 29.700 -0.035 0.000 0.746 84 E HN 0.326 nan 8.360 nan 0.000 0.452 85 L N 0.073 121.287 121.223 -0.015 0.000 2.005 85 L HA -0.056 4.276 4.340 -0.013 0.000 0.207 85 L C 2.225 179.150 176.870 0.090 0.000 1.072 85 L CA 1.683 56.536 54.840 0.022 0.000 0.744 85 L CB -0.616 41.435 42.059 -0.013 0.000 0.895 85 L HN 0.266 nan 8.230 nan 0.000 0.433 86 L N -0.488 120.786 121.223 0.085 0.000 2.046 86 L HA -0.196 4.135 4.340 -0.013 0.000 0.208 86 L C 2.701 179.739 176.870 0.281 0.000 1.077 86 L CA 1.494 56.445 54.840 0.184 0.000 0.747 86 L CB -0.866 41.223 42.059 0.050 0.000 0.896 86 L HN 0.537 nan 8.230 nan 0.000 0.432 87 S N -0.746 115.049 115.700 0.157 0.000 2.383 87 S HA -0.176 4.286 4.470 -0.013 0.000 0.227 87 S C 2.153 176.813 174.600 0.100 0.000 1.026 87 S CA 1.068 59.344 58.200 0.126 0.000 0.981 87 S CB -0.637 62.608 63.200 0.076 0.000 0.818 87 S HN 0.532 nan 8.310 nan 0.000 0.472 88 S N 1.389 117.143 115.700 0.090 0.000 2.419 88 S HA -0.053 4.409 4.470 -0.013 0.000 0.233 88 S C 1.689 176.332 174.600 0.072 0.000 1.016 88 S CA 0.635 58.875 58.200 0.066 0.000 0.974 88 S CB -0.486 62.747 63.200 0.056 0.000 0.786 88 S HN 0.495 nan 8.310 nan 0.000 0.492 89 Q N 0.535 120.414 119.800 0.131 0.000 2.360 89 Q HA 0.305 4.637 4.340 -0.013 0.000 0.202 89 Q C 1.381 177.336 176.000 -0.076 0.000 0.915 89 Q CA 0.644 56.511 55.803 0.107 0.000 0.943 89 Q CB 0.262 29.178 28.738 0.298 0.000 1.064 89 Q HN 0.812 nan 8.270 nan 0.000 0.511 90 G N 0.549 109.318 108.800 -0.051 0.000 2.159 90 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.227 90 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.227 90 G C -0.167 174.601 174.900 -0.219 0.000 0.986 90 G CA -0.395 44.606 45.100 -0.164 0.000 0.651 90 G HN 0.249 nan 8.290 nan 0.000 0.523 91 F N 0.455 120.431 119.950 0.044 0.000 2.371 91 F HA 0.671 5.198 4.527 0.001 0.000 0.329 91 F C 1.167 176.995 175.800 0.047 0.000 1.107 91 F CA -0.817 57.215 58.000 0.054 0.000 1.137 91 F CB 0.870 39.908 39.000 0.063 0.000 1.214 91 F HN -0.079 nan 8.300 nan 0.000 0.536 92 L N 2.912 124.283 121.223 0.246 0.000 2.305 92 L HA 0.436 4.768 4.340 -0.013 0.000 0.281 92 L C -0.649 176.314 176.870 0.155 0.000 1.085 92 L CA -0.727 54.205 54.840 0.154 0.000 0.813 92 L CB 1.025 43.155 42.059 0.119 0.000 1.157 92 L HN 0.278 nan 8.230 nan 0.000 0.436 93 V N 2.348 122.330 119.914 0.114 0.000 2.398 93 V HA 0.255 4.367 4.120 -0.013 0.000 0.286 93 V C -0.309 175.831 176.094 0.076 0.000 1.026 93 V CA -0.566 61.788 62.300 0.091 0.000 0.868 93 V CB 1.806 33.679 31.823 0.082 0.000 0.982 93 V HN 0.628 nan 8.190 nan 0.000 0.443 94 D N 3.578 124.025 120.400 0.078 0.000 2.349 94 D HA 0.318 4.950 4.640 -0.013 0.000 0.232 94 D C 0.376 176.736 176.300 0.101 0.000 1.071 94 D CA -0.242 53.812 54.000 0.089 0.000 0.832 94 D CB 1.863 42.737 40.800 0.124 0.000 1.086 94 D HN 0.660 nan 8.370 nan 0.000 0.504 95 E N 2.337 122.587 120.200 0.084 0.000 2.526 95 E HA 0.064 4.406 4.350 -0.013 0.000 0.208 95 E C 1.010 177.668 176.600 0.097 0.000 0.997 95 E CA -0.248 56.207 56.400 0.092 0.000 0.961 95 E CB 0.517 30.254 29.700 0.062 0.000 1.030 95 E HN 0.388 nan 8.360 nan 0.000 0.483 96 N N 0.725 119.462 118.700 0.061 0.000 2.104 96 N HA -0.155 4.577 4.740 -0.013 0.000 0.190 96 N C 1.420 177.003 175.510 0.121 0.000 1.024 96 N CA 1.250 54.312 53.050 0.020 0.000 0.853 96 N CB -0.204 38.212 38.487 -0.119 0.000 1.008 96 N HN 0.142 nan 8.380 nan 0.000 0.424 97 F N 1.369 121.424 119.950 0.175 0.000 2.102 97 F HA -0.038 4.486 4.527 -0.005 0.000 0.298 97 F C 2.677 178.782 175.800 0.508 0.000 1.105 97 F CA 0.911 59.086 58.000 0.292 0.000 1.239 97 F CB -0.388 38.572 39.000 -0.067 0.000 0.991 97 F HN -0.021 nan 8.300 nan 0.000 0.474 98 R N 0.551 121.321 120.500 0.451 0.000 2.081 98 R HA -0.166 4.166 4.340 -0.013 0.000 0.235 98 R C 1.946 178.339 176.300 0.155 0.000 1.131 98 R CA 1.722 57.994 56.100 0.287 0.000 0.960 98 R CB -0.284 30.125 30.300 0.181 0.000 0.856 98 R HN 0.166 nan 8.270 nan 0.000 0.436 99 N N -0.131 118.630 118.700 0.103 0.000 2.289 99 N HA -0.153 4.579 4.740 -0.013 0.000 0.184 99 N C 1.337 176.728 175.510 -0.198 0.000 1.016 99 N CA 1.086 54.103 53.050 -0.055 0.000 0.872 99 N CB -0.249 38.178 38.487 -0.099 0.000 0.973 99 N HN 0.203 nan 8.380 nan 0.000 0.433 100 F N 0.961 120.788 119.950 -0.206 0.000 2.259 100 F HA 0.065 4.583 4.527 -0.014 0.000 0.298 100 F C 2.091 177.426 175.800 -0.775 0.000 1.088 100 F CA 0.552 58.214 58.000 -0.564 0.000 1.358 100 F CB -0.101 38.627 39.000 -0.453 0.000 1.040 100 F HN -0.023 nan 8.300 nan 0.000 0.505 101 L N -0.452 120.635 121.223 -0.227 0.000 2.093 101 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 101 L C 2.284 179.067 176.870 -0.144 0.000 1.085 101 L CA 1.257 55.975 54.840 -0.203 0.000 0.755 101 L CB -0.641 41.339 42.059 -0.132 0.000 0.904 101 L HN 0.052 nan 8.230 nan 0.000 0.435 102 K N 0.450 120.765 120.400 -0.143 0.000 2.032 102 K HA -0.255 4.057 4.320 -0.013 0.000 0.209 102 K C 2.176 178.687 176.600 -0.148 0.000 1.048 102 K CA 1.557 57.773 56.287 -0.119 0.000 0.927 102 K CB -0.154 32.277 32.500 -0.115 0.000 0.712 102 K HN 0.166 nan 8.250 nan 0.000 0.441 103 K N -0.047 120.185 120.400 -0.281 0.000 2.097 103 K HA -0.154 4.158 4.320 -0.013 0.000 0.206 103 K C 1.136 177.677 176.600 -0.100 0.000 1.049 103 K CA 1.225 57.337 56.287 -0.293 0.000 0.933 103 K CB 0.084 32.250 32.500 -0.556 0.000 0.717 103 K HN 0.230 nan 8.250 nan 0.000 0.442 104 W N 1.611 122.873 121.300 -0.063 0.000 3.353 104 W HA 0.195 4.846 4.660 -0.016 0.000 0.304 104 W C -0.163 176.312 176.519 -0.073 0.000 1.273 104 W CA -0.375 56.931 57.345 -0.065 0.000 1.773 104 W CB -0.690 28.720 29.460 -0.084 0.000 1.095 104 W HN 0.200 nan 8.180 nan 0.000 0.676 105 N N 0.643 119.400 118.700 0.096 0.000 2.735 105 N HA -0.219 4.513 4.740 -0.013 0.000 0.248 105 N C -0.449 175.074 175.510 0.021 0.000 1.083 105 N CA 0.895 53.966 53.050 0.035 0.000 0.703 105 N CB -1.888 36.621 38.487 0.036 0.000 1.005 105 N HN 0.225 nan 8.380 nan 0.000 0.550 106 I N 1.261 121.840 120.570 0.015 0.000 2.282 106 I HA 0.166 4.328 4.170 -0.013 0.000 0.290 106 I C 1.885 177.964 176.117 -0.063 0.000 1.090 106 I CA -0.382 60.908 61.300 -0.016 0.000 1.231 106 I CB 0.399 38.379 38.000 -0.034 0.000 1.434 106 I HN 0.054 nan 8.210 nan 0.000 0.487 107 I N 4.470 124.973 120.570 -0.111 0.000 2.286 107 I HA -0.117 4.044 4.170 -0.013 0.000 0.245 107 I C 0.705 176.601 176.117 -0.368 0.000 1.104 107 I CA 0.952 62.091 61.300 -0.269 0.000 1.397 107 I CB -0.191 37.566 38.000 -0.405 0.000 1.072 107 I HN 0.546 nan 8.210 nan 0.000 0.417 108 H N 0.724 119.819 119.070 0.041 0.000 2.489 108 H HA 0.282 4.829 4.556 -0.015 0.000 0.343 108 H C 0.989 176.347 175.328 0.050 0.000 1.086 108 H CA -0.715 55.366 56.048 0.055 0.000 1.198 108 H CB 2.474 32.269 29.762 0.054 0.000 1.490 108 H HN -0.092 nan 8.280 nan 0.000 0.504 109 I N 1.112 121.797 120.570 0.191 0.000 2.286 109 I HA -0.207 3.955 4.170 -0.013 0.000 0.248 109 I C 1.779 177.985 176.117 0.148 0.000 1.115 109 I CA 1.146 62.533 61.300 0.145 0.000 1.392 109 I CB -0.570 37.515 38.000 0.142 0.000 1.065 109 I HN 0.624 nan 8.210 nan 0.000 0.418 110 E N 0.685 120.973 120.200 0.148 0.000 2.265 110 E HA -0.217 4.125 4.350 -0.013 0.000 0.196 110 E C 1.846 178.514 176.600 0.113 0.000 0.996 110 E CA 0.723 57.190 56.400 0.113 0.000 0.832 110 E CB -0.075 29.665 29.700 0.065 0.000 0.756 110 E HN 0.574 nan 8.360 nan 0.000 0.491 111 E N 0.343 120.621 120.200 0.129 0.000 2.268 111 E HA -0.076 4.266 4.350 -0.013 0.000 0.195 111 E C 0.812 177.470 176.600 0.096 0.000 0.995 111 E CA 0.302 56.765 56.400 0.105 0.000 0.836 111 E CB 0.136 29.900 29.700 0.107 0.000 0.763 111 E HN 0.244 nan 8.360 nan 0.000 0.491 112 I N 0.000 120.639 120.570 0.115 0.000 2.984 112 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 112 I CA 0.000 61.386 61.300 0.143 0.000 1.566 112 I CB 0.000 38.051 38.000 0.086 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494