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 1kpc_1_D DATA FIRST_RESID 18 DATA SEQUENCE IFGKIIRKEI PAKIIFEDDR CLAFHDISPQ APTHFLVIPK KHISQISVAE DATA SEQUENCE DDDESLLGHL MIVGKKCAAD LGLNKGYRMV VNEGSDGGQS VYHVHLHVLG DATA SEQUENCE GRQMHWPPG 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.197 176.117 0.134 0.000 1.063 18 I CA 0.000 61.309 61.300 0.015 0.000 1.566 18 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 19 F N 3.391 123.296 119.950 -0.075 0.000 2.216 19 F HA 0.172 4.699 4.527 -0.000 0.000 0.300 19 F C 2.544 178.266 175.800 -0.130 0.000 1.085 19 F CA 1.920 59.833 58.000 -0.145 0.000 1.326 19 F CB -1.184 37.674 39.000 -0.237 0.000 1.027 19 F HN 0.305 nan 8.300 nan 0.000 0.497 20 G N -0.164 108.720 108.800 0.141 0.000 2.396 20 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 20 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 20 G C 1.771 176.679 174.900 0.014 0.000 1.166 20 G CA 0.242 45.388 45.100 0.076 0.000 0.793 20 G HN 0.256 nan 8.290 nan 0.000 0.533 21 K N 0.092 120.499 120.400 0.011 0.000 2.113 21 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 21 K C 2.299 178.862 176.600 -0.062 0.000 1.047 21 K CA 1.015 57.291 56.287 -0.019 0.000 0.928 21 K CB -0.227 32.265 32.500 -0.012 0.000 0.716 21 K HN 0.333 nan 8.250 nan 0.000 0.446 22 I N 0.688 121.197 120.570 -0.102 0.000 2.406 22 I HA -0.193 3.977 4.170 -0.000 0.000 0.249 22 I C 2.285 178.275 176.117 -0.211 0.000 1.122 22 I CA 0.882 62.051 61.300 -0.219 0.000 1.431 22 I CB -0.121 37.618 38.000 -0.434 0.000 1.087 22 I HN 0.103 nan 8.210 nan 0.000 0.424 23 I N 0.760 121.236 120.570 -0.156 0.000 2.252 23 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 23 I C 2.204 178.281 176.117 -0.067 0.000 1.102 23 I CA 1.435 62.672 61.300 -0.105 0.000 1.385 23 I CB -0.184 37.788 38.000 -0.046 0.000 1.064 23 I HN 0.147 nan 8.210 nan 0.000 0.414 24 R N 0.641 121.112 120.500 -0.049 0.000 2.313 24 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 24 R C 0.459 176.731 176.300 -0.047 0.000 0.958 24 R CA 0.114 56.193 56.100 -0.035 0.000 1.047 24 R CB 0.007 30.295 30.300 -0.021 0.000 0.955 24 R HN 0.042 nan 8.270 nan 0.000 0.481 25 K N -0.582 119.776 120.400 -0.070 0.000 3.341 25 K HA -0.254 4.066 4.320 -0.000 0.000 0.305 25 K C 0.608 177.174 176.600 -0.057 0.000 1.270 25 K CA 1.071 57.315 56.287 -0.073 0.000 0.897 25 K CB -1.427 31.036 32.500 -0.060 0.000 1.264 25 K HN 0.258 nan 8.250 nan 0.000 0.468 26 E N 0.462 120.632 120.200 -0.050 0.000 2.049 26 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 26 E C 0.809 177.385 176.600 -0.039 0.000 1.007 26 E CA 1.853 58.231 56.400 -0.037 0.000 0.809 26 E CB 0.122 29.805 29.700 -0.029 0.000 0.749 26 E HN 0.607 nan 8.360 nan 0.000 0.450 27 I N -1.616 118.923 120.570 -0.052 0.000 2.530 27 I HA 0.474 4.644 4.170 -0.000 0.000 0.297 27 I C -2.441 173.631 176.117 -0.074 0.000 1.011 27 I CA -2.808 58.462 61.300 -0.050 0.000 1.107 27 I CB 1.792 39.768 38.000 -0.040 0.000 1.285 27 I HN -0.179 nan 8.210 nan 0.000 0.436 28 P HA 0.380 nan 4.420 nan 0.000 0.272 28 P C -0.722 176.535 177.300 -0.072 0.000 1.230 28 P CA 0.057 63.122 63.100 -0.057 0.000 0.788 28 P CB 1.526 33.210 31.700 -0.027 0.000 0.949 29 A N 1.587 124.366 122.820 -0.068 0.000 2.564 29 A HA 0.492 4.812 4.320 -0.000 0.000 0.291 29 A C -0.980 176.629 177.584 0.042 0.000 1.102 29 A CA -0.709 51.303 52.037 -0.041 0.000 0.660 29 A CB 1.131 19.976 19.000 -0.258 0.000 1.283 29 A HN 0.386 nan 8.150 nan 0.000 0.430 30 K N 1.758 122.251 120.400 0.155 0.000 2.385 30 K HA 0.353 4.673 4.320 -0.000 0.000 0.229 30 K C -0.593 176.125 176.600 0.197 0.000 1.089 30 K CA -0.019 56.389 56.287 0.201 0.000 1.060 30 K CB 0.036 32.720 32.500 0.307 0.000 1.698 30 K HN 0.594 nan 8.250 nan 0.000 0.469 31 I N 1.986 122.619 120.570 0.104 0.000 2.752 31 I HA -0.089 4.081 4.170 -0.000 0.000 0.287 31 I C 1.562 177.678 176.117 -0.001 0.000 1.188 31 I CA 0.397 61.734 61.300 0.061 0.000 1.427 31 I CB 0.472 38.476 38.000 0.006 0.000 1.365 31 I HN 0.390 nan 8.210 nan 0.000 0.585 32 I N 4.257 124.791 120.570 -0.059 0.000 3.812 32 I HA 0.196 4.365 4.170 -0.000 0.000 0.292 32 I C 0.062 176.183 176.117 0.007 0.000 1.206 32 I CA 0.250 61.486 61.300 -0.106 0.000 1.370 32 I CB 0.539 38.322 38.000 -0.362 0.000 1.328 32 I HN 0.433 nan 8.210 nan 0.000 0.453 33 F N 1.206 121.081 119.950 -0.125 0.000 2.643 33 F HA 0.652 5.179 4.527 -0.000 0.000 0.314 33 F C -1.250 174.528 175.800 -0.036 0.000 1.096 33 F CA -0.522 57.430 58.000 -0.081 0.000 0.953 33 F CB 1.878 40.817 39.000 -0.103 0.000 1.345 33 F HN -0.119 nan 8.300 nan 0.000 0.468 34 E N 2.801 122.298 120.200 -1.171 0.000 2.400 34 E HA 0.380 4.730 4.350 -0.000 0.000 0.285 34 E C -2.375 173.649 176.600 -0.959 0.000 1.005 34 E CA -0.607 55.356 56.400 -0.729 0.000 0.816 34 E CB 1.949 31.454 29.700 -0.326 0.000 1.220 34 E HN 0.761 nan 8.360 nan 0.000 0.426 35 D N 1.230 121.379 120.400 -0.419 0.000 2.825 35 D HA 0.102 4.742 4.640 -0.000 0.000 0.327 35 D C 0.341 176.632 176.300 -0.016 0.000 1.277 35 D CA -0.056 53.841 54.000 -0.172 0.000 0.950 35 D CB -0.074 40.771 40.800 0.074 0.000 1.438 35 D HN 0.482 nan 8.370 nan 0.000 0.526 36 D N -1.144 119.267 120.400 0.017 0.000 2.311 36 D HA -0.175 4.465 4.640 -0.000 0.000 0.212 36 D C 1.196 177.528 176.300 0.053 0.000 0.972 36 D CA 1.234 55.248 54.000 0.022 0.000 0.887 36 D CB -0.083 40.722 40.800 0.010 0.000 0.915 36 D HN 0.477 nan 8.370 nan 0.000 0.497 37 R N -0.484 120.078 120.500 0.104 0.000 2.509 37 R HA 0.349 4.689 4.340 -0.000 0.000 0.297 37 R C -0.100 176.324 176.300 0.207 0.000 0.951 37 R CA 0.005 56.185 56.100 0.134 0.000 1.103 37 R CB -0.016 30.335 30.300 0.085 0.000 1.283 37 R HN 0.379 nan 8.270 nan 0.000 0.534 38 C N -1.158 118.286 119.300 0.239 0.000 3.312 38 C HA 0.780 5.240 4.460 -0.000 0.000 0.332 38 C C -1.830 173.288 174.990 0.213 0.000 1.340 38 C CA -1.278 57.885 59.018 0.242 0.000 1.265 38 C CB 1.308 29.221 27.740 0.289 0.000 1.563 38 C HN 0.280 nan 8.230 nan 0.000 0.471 39 L N 1.709 123.043 121.223 0.185 0.000 2.401 39 L HA 0.892 5.232 4.340 -0.000 0.000 0.266 39 L C -0.200 176.808 176.870 0.230 0.000 0.991 39 L CA -0.171 54.777 54.840 0.181 0.000 0.818 39 L CB 1.996 44.129 42.059 0.124 0.000 1.321 39 L HN 1.456 nan 8.230 nan 0.000 0.413 40 A N 3.974 126.935 122.820 0.235 0.000 2.335 40 A HA 0.827 5.147 4.320 -0.000 0.000 0.304 40 A C -1.486 176.146 177.584 0.080 0.000 1.118 40 A CA -0.335 51.753 52.037 0.085 0.000 0.757 40 A CB 0.572 19.593 19.000 0.035 0.000 1.188 40 A HN 0.651 nan 8.150 nan 0.000 0.460 41 F N 0.098 119.976 119.950 -0.119 0.000 2.619 41 F HA 0.564 5.091 4.527 -0.000 0.000 0.308 41 F C -0.324 175.416 175.800 -0.100 0.000 1.097 41 F CA -1.128 56.775 58.000 -0.162 0.000 0.953 41 F CB 0.745 39.686 39.000 -0.098 0.000 1.287 41 F HN 0.550 nan 8.300 nan 0.000 0.446 42 H N 1.743 120.890 119.070 0.129 0.000 2.897 42 H HA 0.033 4.589 4.556 -0.000 0.000 0.347 42 H C -0.457 174.898 175.328 0.044 0.000 1.068 42 H CA 0.568 56.672 56.048 0.093 0.000 1.426 42 H CB 0.904 30.725 29.762 0.099 0.000 1.410 42 H HN 0.686 nan 8.280 nan 0.000 0.597 43 D N 2.305 122.710 120.400 0.008 0.000 2.351 43 D HA 0.005 4.645 4.640 -0.000 0.000 0.251 43 D C 1.383 177.712 176.300 0.049 0.000 1.137 43 D CA -0.331 53.610 54.000 -0.099 0.000 0.879 43 D CB 0.933 41.371 40.800 -0.604 0.000 1.181 43 D HN 0.551 nan 8.370 nan 0.000 0.448 44 I N 0.308 120.936 120.570 0.097 0.000 2.928 44 I HA -0.035 4.135 4.170 -0.000 0.000 0.266 44 I C 0.637 176.807 176.117 0.087 0.000 1.234 44 I CA 0.208 61.567 61.300 0.099 0.000 1.483 44 I CB 0.045 38.107 38.000 0.103 0.000 1.097 44 I HN 0.002 nan 8.210 nan 0.000 0.455 45 S N 3.460 119.216 115.700 0.093 0.000 2.222 45 S HA 0.383 4.853 4.470 -0.000 0.000 0.173 45 S C -2.396 172.311 174.600 0.178 0.000 1.466 45 S CA -1.101 57.166 58.200 0.111 0.000 1.184 45 S CB -0.334 62.930 63.200 0.106 0.000 1.168 45 S HN 0.209 nan 8.310 nan 0.000 0.475 46 P HA 0.123 nan 4.420 nan 0.000 0.268 46 P C -0.095 177.353 177.300 0.247 0.000 1.204 46 P CA -0.055 63.261 63.100 0.360 0.000 0.768 46 P CB 0.830 32.665 31.700 0.225 0.000 0.842 47 Q N 0.708 120.627 119.800 0.199 0.000 2.319 47 Q HA 0.331 4.671 4.340 -0.000 0.000 0.202 47 Q C 0.636 176.601 176.000 -0.058 0.000 0.896 47 Q CA 0.199 55.984 55.803 -0.031 0.000 0.942 47 Q CB 0.580 29.192 28.738 -0.210 0.000 1.083 47 Q HN 0.607 nan 8.270 nan 0.000 0.510 48 A N -0.046 122.772 122.820 -0.003 0.000 2.593 48 A HA 0.587 4.907 4.320 -0.000 0.000 0.290 48 A C -2.205 175.421 177.584 0.070 0.000 1.126 48 A CA -1.221 50.819 52.037 0.005 0.000 0.695 48 A CB 0.803 19.783 19.000 -0.034 0.000 1.290 48 A HN -0.185 nan 8.150 nan 0.000 0.414 49 P HA -0.020 nan 4.420 nan 0.000 0.218 49 P C 0.245 177.598 177.300 0.089 0.000 1.148 49 P CA 1.660 64.796 63.100 0.059 0.000 0.822 49 P CB 0.216 31.942 31.700 0.044 0.000 0.784 50 T N -0.555 114.077 114.554 0.129 0.000 2.890 50 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 50 T C -1.127 173.744 174.700 0.284 0.000 0.993 50 T CA -0.477 61.754 62.100 0.218 0.000 0.979 50 T CB 0.663 69.655 68.868 0.208 0.000 0.967 50 T HN 0.073 nan 8.240 nan 0.000 0.441 51 H N 3.777 122.986 119.070 0.232 0.000 3.149 51 H HA 0.534 5.089 4.556 -0.000 0.000 0.334 51 H C -1.599 173.869 175.328 0.232 0.000 1.000 51 H CA -1.048 55.073 56.048 0.122 0.000 1.415 51 H CB 0.902 30.712 29.762 0.079 0.000 1.819 51 H HN 0.596 nan 8.280 nan 0.000 0.486 52 F N 3.056 123.042 119.950 0.060 0.000 2.692 52 F HA 0.685 5.212 4.527 0.000 0.000 0.320 52 F C -2.177 173.447 175.800 -0.294 0.000 1.123 52 F CA -1.271 56.589 58.000 -0.234 0.000 0.961 52 F CB 1.393 40.183 39.000 -0.349 0.000 1.383 52 F HN 0.276 nan 8.300 nan 0.000 0.483 53 L N 1.692 122.667 121.223 -0.413 0.000 2.381 53 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 53 L C -1.262 175.333 176.870 -0.458 0.000 0.997 53 L CA -1.250 53.255 54.840 -0.558 0.000 0.818 53 L CB 2.364 43.967 42.059 -0.761 0.000 1.310 53 L HN 0.571 nan 8.230 nan 0.000 0.416 54 V N 4.158 123.914 119.914 -0.263 0.000 2.350 54 V HA 0.449 4.569 4.120 -0.000 0.000 0.285 54 V C -0.136 175.893 176.094 -0.107 0.000 1.014 54 V CA -0.500 61.728 62.300 -0.119 0.000 0.831 54 V CB 1.335 33.125 31.823 -0.055 0.000 1.000 54 V HN 0.552 nan 8.190 nan 0.000 0.433 55 I N 3.550 124.072 120.570 -0.080 0.000 2.474 55 I HA 0.727 4.897 4.170 -0.000 0.000 0.294 55 I C -2.591 173.587 176.117 0.102 0.000 1.005 55 I CA -2.638 58.638 61.300 -0.040 0.000 1.113 55 I CB 2.659 40.455 38.000 -0.339 0.000 1.289 55 I HN 0.337 nan 8.210 nan 0.000 0.436 56 P HA 0.164 nan 4.420 nan 0.000 0.275 56 P C -0.331 177.162 177.300 0.322 0.000 1.227 56 P CA -0.282 62.977 63.100 0.264 0.000 0.781 56 P CB 1.536 33.372 31.700 0.227 0.000 0.906 57 K N 1.431 121.958 120.400 0.212 0.000 2.097 57 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 57 K C 1.150 177.900 176.600 0.249 0.000 1.049 57 K CA 1.157 57.558 56.287 0.191 0.000 0.933 57 K CB -0.108 32.464 32.500 0.120 0.000 0.717 57 K HN 0.433 nan 8.250 nan 0.000 0.442 58 K N 1.791 122.304 120.400 0.189 0.000 2.412 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.281 58 K C -0.489 176.162 176.600 0.086 0.000 1.027 58 K CA -0.015 56.353 56.287 0.135 0.000 0.989 58 K CB 0.436 32.982 32.500 0.075 0.000 0.935 58 K HN 0.087 nan 8.250 nan 0.000 0.475 59 H N 6.822 125.889 119.070 -0.005 0.000 3.157 59 H HA 0.127 4.683 4.556 -0.000 0.000 0.260 59 H C -0.808 174.364 175.328 -0.260 0.000 1.232 59 H CA -0.110 55.817 56.048 -0.202 0.000 1.488 59 H CB -0.155 29.610 29.762 0.005 0.000 1.548 59 H HN 0.473 nan 8.280 nan 0.000 0.487 60 I N 4.458 124.521 120.570 -0.845 0.000 2.390 60 I HA 0.081 4.251 4.170 -0.000 0.000 0.283 60 I C 1.325 177.103 176.117 -0.564 0.000 1.016 60 I CA -0.679 60.327 61.300 -0.489 0.000 1.151 60 I CB 1.728 39.607 38.000 -0.202 0.000 1.293 60 I HN 0.427 nan 8.210 nan 0.000 0.458 61 S N 5.055 120.480 115.700 -0.457 0.000 2.492 61 S HA -0.223 4.246 4.470 -0.000 0.000 0.234 61 S C 0.710 175.385 174.600 0.125 0.000 1.050 61 S CA 1.187 59.345 58.200 -0.071 0.000 1.203 61 S CB -0.456 62.832 63.200 0.146 0.000 1.161 61 S HN 0.833 nan 8.310 nan 0.000 0.417 62 Q N -0.148 119.744 119.800 0.154 0.000 2.345 62 Q HA 0.590 4.930 4.340 -0.000 0.000 0.268 62 Q C 0.473 176.520 176.000 0.078 0.000 1.054 62 Q CA -0.665 55.236 55.803 0.163 0.000 0.835 62 Q CB 1.498 30.391 28.738 0.258 0.000 1.339 62 Q HN 0.220 nan 8.270 nan 0.000 0.447 63 I N 2.454 123.063 120.570 0.065 0.000 2.502 63 I HA -0.311 3.859 4.170 -0.000 0.000 0.258 63 I C 2.028 178.167 176.117 0.036 0.000 1.172 63 I CA 2.106 63.430 61.300 0.039 0.000 1.430 63 I CB -0.019 37.999 38.000 0.032 0.000 1.086 63 I HN 0.854 nan 8.210 nan 0.000 0.440 64 S N -0.597 115.131 115.700 0.046 0.000 2.474 64 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 64 S C 1.735 176.351 174.600 0.028 0.000 0.997 64 S CA 0.855 59.077 58.200 0.037 0.000 0.949 64 S CB -0.892 62.335 63.200 0.045 0.000 0.766 64 S HN 0.449 nan 8.310 nan 0.000 0.517 65 V N -1.486 118.444 119.914 0.027 0.000 3.621 65 V HA 0.671 4.791 4.120 -0.000 0.000 0.285 65 V C 0.707 176.807 176.094 0.009 0.000 1.346 65 V CA -0.330 61.980 62.300 0.015 0.000 1.104 65 V CB -0.871 30.959 31.823 0.012 0.000 0.913 65 V HN 0.556 nan 8.190 nan 0.000 0.432 66 A N 1.353 124.179 122.820 0.011 0.000 2.477 66 A HA 0.450 4.770 4.320 -0.000 0.000 0.246 66 A C 0.351 177.941 177.584 0.010 0.000 1.078 66 A CA -0.097 51.944 52.037 0.007 0.000 0.770 66 A CB -0.112 18.895 19.000 0.012 0.000 1.011 66 A HN 0.766 nan 8.150 nan 0.000 0.494 67 E N 1.406 121.612 120.200 0.009 0.000 2.280 67 E HA 0.220 4.570 4.350 -0.000 0.000 0.264 67 E C -0.386 176.221 176.600 0.013 0.000 1.064 67 E CA -0.819 55.588 56.400 0.011 0.000 0.900 67 E CB 0.656 30.362 29.700 0.010 0.000 1.123 67 E HN 0.599 nan 8.360 nan 0.000 0.418 68 D N 1.015 121.422 120.400 0.012 0.000 2.221 68 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 68 D C 0.783 177.092 176.300 0.014 0.000 0.982 68 D CA 1.066 55.074 54.000 0.013 0.000 0.857 68 D CB -0.077 40.729 40.800 0.011 0.000 0.934 68 D HN 0.426 nan 8.370 nan 0.000 0.475 69 D N 0.680 121.087 120.400 0.013 0.000 2.224 69 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 69 D C 0.909 177.219 176.300 0.016 0.000 0.965 69 D CA 0.643 54.651 54.000 0.013 0.000 0.852 69 D CB 0.047 40.854 40.800 0.012 0.000 0.947 69 D HN 0.261 nan 8.370 nan 0.000 0.494 70 D N 1.007 121.418 120.400 0.018 0.000 2.355 70 D HA -0.067 4.573 4.640 -0.000 0.000 0.218 70 D C 1.695 178.013 176.300 0.030 0.000 1.004 70 D CA 0.130 54.144 54.000 0.023 0.000 0.880 70 D CB 0.053 40.865 40.800 0.019 0.000 0.911 70 D HN 0.348 nan 8.370 nan 0.000 0.528 71 E N 0.728 120.944 120.200 0.026 0.000 2.136 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.208 71 E C 1.642 178.265 176.600 0.039 0.000 1.035 71 E CA 1.497 57.914 56.400 0.029 0.000 0.838 71 E CB 0.181 29.894 29.700 0.023 0.000 0.748 71 E HN 0.041 nan 8.360 nan 0.000 0.459 72 S N -0.093 115.630 115.700 0.038 0.000 2.428 72 S HA -0.094 4.375 4.470 -0.000 0.000 0.230 72 S C 1.670 176.321 174.600 0.084 0.000 1.014 72 S CA 0.558 58.788 58.200 0.050 0.000 0.957 72 S CB -0.102 63.114 63.200 0.026 0.000 0.784 72 S HN 0.246 nan 8.310 nan 0.000 0.499 73 L N 1.758 123.026 121.223 0.075 0.000 2.093 73 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 73 L C 1.764 178.711 176.870 0.128 0.000 1.085 73 L CA 1.549 56.456 54.840 0.111 0.000 0.755 73 L CB -0.592 41.514 42.059 0.078 0.000 0.904 73 L HN 0.254 nan 8.230 nan 0.000 0.435 74 L N -0.682 120.590 121.223 0.081 0.000 1.988 74 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 74 L C 2.559 179.460 176.870 0.051 0.000 1.071 74 L CA 1.307 56.181 54.840 0.057 0.000 0.744 74 L CB -1.504 40.578 42.059 0.040 0.000 0.893 74 L HN 0.415 nan 8.230 nan 0.000 0.433 75 G N -1.574 107.261 108.800 0.059 0.000 2.432 75 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 75 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 75 G C 1.512 176.447 174.900 0.058 0.000 1.135 75 G CA 0.662 45.791 45.100 0.049 0.000 0.767 75 G HN 0.463 nan 8.290 nan 0.000 0.550 76 H N 0.392 119.465 119.070 0.004 0.000 2.423 76 H HA 0.065 4.621 4.556 -0.000 0.000 0.297 76 H C 2.514 177.831 175.328 -0.020 0.000 1.075 76 H CA 0.941 56.986 56.048 -0.004 0.000 1.342 76 H CB 0.024 29.795 29.762 0.015 0.000 1.395 76 H HN 0.305 nan 8.280 nan 0.000 0.530 77 L N 0.153 121.314 121.223 -0.103 0.000 2.017 77 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 77 L C 2.949 179.718 176.870 -0.168 0.000 1.073 77 L CA 1.237 55.988 54.840 -0.149 0.000 0.745 77 L CB -0.343 41.695 42.059 -0.035 0.000 0.894 77 L HN 0.303 nan 8.230 nan 0.000 0.432 78 M N -0.888 118.655 119.600 -0.095 0.000 2.213 78 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 78 M C 2.246 178.493 176.300 -0.088 0.000 1.062 78 M CA 1.483 56.744 55.300 -0.066 0.000 1.105 78 M CB -0.265 32.325 32.600 -0.016 0.000 1.385 78 M HN 0.213 nan 8.290 nan 0.000 0.417 79 I N -0.474 120.020 120.570 -0.127 0.000 2.286 79 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 79 I C 2.385 178.363 176.117 -0.232 0.000 1.104 79 I CA 1.201 62.424 61.300 -0.129 0.000 1.397 79 I CB -0.691 37.261 38.000 -0.080 0.000 1.072 79 I HN 0.103 nan 8.210 nan 0.000 0.417 80 V N 1.223 120.898 119.914 -0.398 0.000 2.343 80 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 80 V C 2.651 178.564 176.094 -0.302 0.000 1.051 80 V CA 2.106 64.093 62.300 -0.522 0.000 1.036 80 V CB -1.215 30.180 31.823 -0.714 0.000 0.654 80 V HN 0.506 nan 8.190 nan 0.000 0.451 81 G N 0.944 109.643 108.800 -0.169 0.000 2.459 81 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 81 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 81 G C 1.490 176.321 174.900 -0.115 0.000 1.183 81 G CA 1.291 46.364 45.100 -0.044 0.000 0.776 81 G HN 0.662 nan 8.290 nan 0.000 0.552 82 K N 0.645 120.977 120.400 -0.115 0.000 2.063 82 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 82 K C 2.248 178.800 176.600 -0.080 0.000 1.048 82 K CA 1.589 57.839 56.287 -0.061 0.000 0.928 82 K CB -0.257 32.301 32.500 0.098 0.000 0.713 82 K HN 0.242 nan 8.250 nan 0.000 0.442 83 K N 0.454 120.785 120.400 -0.114 0.000 2.026 83 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 83 K C 2.314 178.828 176.600 -0.142 0.000 1.048 83 K CA 1.740 57.952 56.287 -0.126 0.000 0.929 83 K CB -0.425 31.956 32.500 -0.198 0.000 0.713 83 K HN 0.252 nan 8.250 nan 0.000 0.439 84 C N 0.644 119.827 119.300 -0.196 0.000 2.429 84 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 84 C C 2.923 177.789 174.990 -0.206 0.000 1.262 84 C CA 0.770 59.630 59.018 -0.263 0.000 1.733 84 C CB -0.944 26.505 27.740 -0.486 0.000 2.010 84 C HN 0.556 nan 8.230 nan 0.000 0.483 85 A N 0.790 123.534 122.820 -0.127 0.000 1.892 85 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 85 A C 2.366 179.930 177.584 -0.034 0.000 1.188 85 A CA 2.571 54.529 52.037 -0.132 0.000 0.631 85 A CB -1.062 17.523 19.000 -0.692 0.000 0.822 85 A HN 0.614 nan 8.150 nan 0.000 0.447 86 A N -0.107 122.700 122.820 -0.020 0.000 1.858 86 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 86 A C 1.797 179.383 177.584 0.003 0.000 1.190 86 A CA 2.020 54.074 52.037 0.028 0.000 0.617 86 A CB -0.778 18.238 19.000 0.026 0.000 0.827 86 A HN 0.464 nan 8.150 nan 0.000 0.443 87 D N 0.064 120.445 120.400 -0.033 0.000 2.149 87 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 87 D C 1.581 177.867 176.300 -0.023 0.000 0.990 87 D CA 0.951 54.932 54.000 -0.031 0.000 0.839 87 D CB -0.375 40.394 40.800 -0.052 0.000 0.948 87 D HN 0.448 nan 8.370 nan 0.000 0.460 88 L N -0.243 120.958 121.223 -0.036 0.000 2.675 88 L HA 0.131 4.471 4.340 -0.000 0.000 0.238 88 L C 1.241 178.130 176.870 0.033 0.000 1.155 88 L CA 0.230 55.068 54.840 -0.003 0.000 0.881 88 L CB -0.523 41.531 42.059 -0.010 0.000 1.008 88 L HN 0.083 nan 8.230 nan 0.000 0.443 89 G N 0.688 109.507 108.800 0.031 0.000 2.273 89 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.280 89 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.280 89 G C 0.479 175.423 174.900 0.073 0.000 1.047 89 G CA -0.106 45.022 45.100 0.046 0.000 0.869 89 G HN 0.349 nan 8.290 nan 0.000 0.502 90 L N 0.480 121.766 121.223 0.105 0.000 2.855 90 L HA 0.051 4.391 4.340 -0.000 0.000 0.245 90 L C 2.083 179.063 176.870 0.184 0.000 1.276 90 L CA 0.538 55.479 54.840 0.167 0.000 1.118 90 L CB -0.834 41.369 42.059 0.240 0.000 1.444 90 L HN 0.533 nan 8.230 nan 0.000 0.440 91 N N 0.368 119.135 118.700 0.111 0.000 2.417 91 N HA -0.248 4.492 4.740 -0.000 0.000 0.187 91 N C 1.205 176.743 175.510 0.047 0.000 1.027 91 N CA 1.290 54.386 53.050 0.077 0.000 0.891 91 N CB -0.209 38.307 38.487 0.048 0.000 0.956 91 N HN 0.315 nan 8.380 nan 0.000 0.442 92 K N -0.559 119.871 120.400 0.049 0.000 2.387 92 K HA 0.289 4.609 4.320 -0.000 0.000 0.198 92 K C 0.436 177.028 176.600 -0.014 0.000 1.022 92 K CA 0.216 56.510 56.287 0.013 0.000 1.128 92 K CB 0.415 32.924 32.500 0.016 0.000 0.853 92 K HN 0.367 nan 8.250 nan 0.000 0.523 93 G N 0.869 109.668 108.800 -0.000 0.000 2.592 93 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.684 93 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.684 93 G C -1.271 173.633 174.900 0.007 0.000 1.291 93 G CA -0.611 44.405 45.100 -0.141 0.000 0.891 93 G HN 0.198 nan 8.290 nan 0.000 0.544 94 Y N -3.172 117.116 120.300 -0.019 0.000 2.779 94 Y HA 0.853 5.403 4.550 -0.000 0.000 0.340 94 Y C -0.578 175.299 175.900 -0.038 0.000 1.252 94 Y CA -0.972 57.112 58.100 -0.026 0.000 1.072 94 Y CB 0.860 39.314 38.460 -0.009 0.000 1.343 94 Y HN 0.911 nan 8.280 nan 0.000 0.450 95 R N 1.917 122.528 120.500 0.185 0.000 2.494 95 R HA 0.750 5.090 4.340 -0.000 0.000 0.305 95 R C -1.611 174.754 176.300 0.109 0.000 0.959 95 R CA -0.749 55.412 56.100 0.102 0.000 0.864 95 R CB 1.321 31.644 30.300 0.038 0.000 1.159 95 R HN 0.889 nan 8.270 nan 0.000 0.446 96 M N 4.566 124.227 119.600 0.101 0.000 2.227 96 M HA 0.406 4.886 4.480 -0.000 0.000 0.335 96 M C -1.146 175.174 176.300 0.034 0.000 1.053 96 M CA -1.034 54.297 55.300 0.052 0.000 0.973 96 M CB 2.118 34.762 32.600 0.072 0.000 1.623 96 M HN 0.275 nan 8.290 nan 0.000 0.434 97 V N 3.652 123.582 119.914 0.027 0.000 2.709 97 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 97 V C -0.666 175.459 176.094 0.051 0.000 1.062 97 V CA -0.804 61.513 62.300 0.029 0.000 0.901 97 V CB 2.402 34.215 31.823 -0.016 0.000 1.003 97 V HN 0.626 nan 8.190 nan 0.000 0.425 98 V N 3.909 123.830 119.914 0.012 0.000 2.409 98 V HA 0.459 4.579 4.120 -0.000 0.000 0.290 98 V C -0.413 175.667 176.094 -0.022 0.000 1.017 98 V CA -0.736 61.548 62.300 -0.026 0.000 0.841 98 V CB 1.830 33.636 31.823 -0.028 0.000 1.003 98 V HN 0.866 nan 8.190 nan 0.000 0.426 99 N N 3.561 122.237 118.700 -0.039 0.000 2.472 99 N HA 0.388 5.128 4.740 -0.000 0.000 0.277 99 N C -0.359 175.144 175.510 -0.012 0.000 1.081 99 N CA -0.333 52.704 53.050 -0.023 0.000 0.973 99 N CB 1.778 40.261 38.487 -0.008 0.000 1.105 99 N HN 0.761 nan 8.380 nan 0.000 0.470 100 E N 1.386 121.590 120.200 0.008 0.000 2.185 100 E HA 0.554 4.904 4.350 -0.000 0.000 0.261 100 E C 0.554 177.183 176.600 0.048 0.000 0.879 100 E CA -0.616 55.806 56.400 0.037 0.000 0.756 100 E CB 0.536 30.259 29.700 0.039 0.000 1.152 100 E HN 0.703 nan 8.360 nan 0.000 0.416 101 G N 3.024 111.872 108.800 0.081 0.000 2.578 101 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.275 101 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.275 101 G C 1.016 175.950 174.900 0.056 0.000 1.271 101 G CA 0.077 45.242 45.100 0.109 0.000 0.941 101 G HN 0.630 nan 8.290 nan 0.000 0.564 102 S N -0.341 115.402 115.700 0.071 0.000 2.380 102 S HA -0.117 4.353 4.470 -0.000 0.000 0.217 102 S C 2.017 176.629 174.600 0.019 0.000 1.036 102 S CA 2.075 60.302 58.200 0.044 0.000 1.050 102 S CB -0.565 62.663 63.200 0.047 0.000 1.016 102 S HN 0.670 nan 8.310 nan 0.000 0.419 103 D N 0.532 120.941 120.400 0.014 0.000 2.228 103 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 103 D C 1.807 178.101 176.300 -0.011 0.000 0.988 103 D CA 1.135 55.134 54.000 -0.002 0.000 0.864 103 D CB -0.738 40.059 40.800 -0.004 0.000 0.928 103 D HN 0.506 nan 8.370 nan 0.000 0.469 104 G N -0.479 108.320 108.800 -0.002 0.000 2.484 104 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 104 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 104 G C 1.205 176.094 174.900 -0.018 0.000 1.130 104 G CA 0.589 45.683 45.100 -0.010 0.000 0.784 104 G HN 0.494 nan 8.290 nan 0.000 0.543 105 G N -0.686 108.106 108.800 -0.014 0.000 2.225 105 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 105 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 105 G C 0.093 174.988 174.900 -0.009 0.000 1.060 105 G CA 0.361 45.452 45.100 -0.015 0.000 0.833 105 G HN 0.690 nan 8.290 nan 0.000 0.498 106 Q N 0.276 120.057 119.800 -0.031 0.000 2.307 106 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 106 Q C 1.715 177.635 176.000 -0.134 0.000 0.998 106 Q CA 0.262 56.031 55.803 -0.056 0.000 0.923 106 Q CB 0.541 29.208 28.738 -0.118 0.000 1.196 106 Q HN 0.558 nan 8.270 nan 0.000 0.416 107 S N 2.521 118.194 115.700 -0.044 0.000 2.356 107 S HA 0.032 4.502 4.470 -0.000 0.000 0.219 107 S C 0.764 175.236 174.600 -0.214 0.000 1.036 107 S CA 0.118 58.265 58.200 -0.089 0.000 0.965 107 S CB 0.122 63.318 63.200 -0.006 0.000 0.864 107 S HN 0.388 nan 8.310 nan 0.000 0.471 108 V N 2.005 121.776 119.914 -0.239 0.000 2.439 108 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 108 V C -0.891 175.042 176.094 -0.269 0.000 1.039 108 V CA -0.696 61.377 62.300 -0.379 0.000 0.913 108 V CB 0.565 31.873 31.823 -0.859 0.000 0.983 108 V HN 0.401 nan 8.190 nan 0.000 0.460 109 Y N 4.954 125.262 120.300 0.013 0.000 2.667 109 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 109 Y C 0.343 176.347 175.900 0.173 0.000 1.303 109 Y CA 0.068 58.231 58.100 0.105 0.000 1.769 109 Y CB -0.582 37.936 38.460 0.097 0.000 1.804 109 Y HN 0.780 nan 8.280 nan 0.000 0.451 110 H N -1.295 117.876 119.070 0.168 0.000 3.140 110 H HA 0.438 4.994 4.556 -0.000 0.000 0.336 110 H C -1.550 173.945 175.328 0.277 0.000 1.142 110 H CA -0.892 55.213 56.048 0.096 0.000 1.308 110 H CB 0.932 30.869 29.762 0.293 0.000 1.970 110 H HN 0.002 nan 8.280 nan 0.000 0.521 111 V N 5.528 125.659 119.914 0.362 0.000 2.655 111 V HA 0.190 4.310 4.120 -0.000 0.000 0.300 111 V C -0.079 176.369 176.094 0.590 0.000 1.044 111 V CA 0.353 62.898 62.300 0.408 0.000 1.095 111 V CB 0.474 32.378 31.823 0.136 0.000 0.952 111 V HN 0.778 nan 8.190 nan 0.000 0.485 112 H N 3.778 122.926 119.070 0.131 0.000 3.026 112 H HA 0.486 5.042 4.556 -0.000 0.000 0.352 112 H C -1.467 173.778 175.328 -0.138 0.000 1.090 112 H CA -1.487 54.535 56.048 -0.045 0.000 1.268 112 H CB 1.355 31.067 29.762 -0.084 0.000 1.816 112 H HN 0.525 nan 8.280 nan 0.000 0.518 113 L N 4.123 125.246 121.223 -0.166 0.000 2.264 113 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 113 L C -0.420 176.291 176.870 -0.265 0.000 1.044 113 L CA -0.151 54.575 54.840 -0.190 0.000 0.807 113 L CB 0.466 42.458 42.059 -0.111 0.000 1.192 113 L HN 0.653 nan 8.230 nan 0.000 0.425 114 H N 4.255 123.224 119.070 -0.168 0.000 2.511 114 H HA 0.517 5.073 4.556 -0.000 0.000 0.346 114 H C -0.921 174.247 175.328 -0.268 0.000 1.128 114 H CA -0.583 55.368 56.048 -0.162 0.000 1.342 114 H CB 1.891 31.645 29.762 -0.014 0.000 1.470 114 H HN 0.425 nan 8.280 nan 0.000 0.546 115 V N 4.850 124.574 119.914 -0.316 0.000 2.488 115 V HA 0.171 4.291 4.120 -0.000 0.000 0.293 115 V C -0.652 175.260 176.094 -0.303 0.000 1.027 115 V CA -0.607 61.412 62.300 -0.468 0.000 0.862 115 V CB 1.524 32.725 31.823 -1.037 0.000 1.008 115 V HN 0.408 nan 8.190 nan 0.000 0.428 116 L N 4.576 125.712 121.223 -0.146 0.000 2.333 116 L HA 1.007 5.347 4.340 -0.000 0.000 0.280 116 L C 0.608 177.478 176.870 0.001 0.000 1.004 116 L CA 0.292 55.059 54.840 -0.122 0.000 0.820 116 L CB 1.840 43.740 42.059 -0.265 0.000 1.247 116 L HN 0.769 nan 8.230 nan 0.000 0.416 117 G N -0.276 108.550 108.800 0.044 0.000 2.706 117 G HA2 0.532 4.492 3.960 -0.000 0.000 0.307 117 G HA3 0.532 4.492 3.960 -0.000 0.000 0.307 117 G C 0.255 175.194 174.900 0.065 0.000 1.307 117 G CA -0.010 45.141 45.100 0.086 0.000 0.790 117 G HN 0.894 nan 8.290 nan 0.000 0.503 118 G N -1.080 107.762 108.800 0.069 0.000 2.179 118 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.260 118 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.260 118 G C 0.408 175.322 174.900 0.022 0.000 0.977 118 G CA 1.712 46.842 45.100 0.051 0.000 0.641 118 G HN 1.562 nan 8.290 nan 0.000 0.533 119 R N -1.495 119.006 120.500 0.002 0.000 2.752 119 R HA 0.699 5.039 4.340 -0.000 0.000 0.271 119 R C -0.788 175.473 176.300 -0.065 0.000 1.026 119 R CA -0.985 55.098 56.100 -0.029 0.000 0.901 119 R CB 0.575 30.851 30.300 -0.040 0.000 1.243 119 R HN 0.132 nan 8.270 nan 0.000 0.463 120 Q N 1.957 121.700 119.800 -0.096 0.000 2.293 120 Q HA 0.234 4.574 4.340 -0.000 0.000 0.263 120 Q C -0.799 175.012 176.000 -0.316 0.000 1.002 120 Q CA 0.125 55.844 55.803 -0.140 0.000 0.910 120 Q CB 0.865 29.556 28.738 -0.077 0.000 1.185 120 Q HN 0.516 nan 8.270 nan 0.000 0.401 121 M N 3.696 123.165 119.600 -0.218 0.000 2.249 121 M HA 0.292 4.772 4.480 -0.000 0.000 0.351 121 M C -0.408 175.797 176.300 -0.160 0.000 1.180 121 M CA -0.061 55.110 55.300 -0.216 0.000 1.127 121 M CB 0.745 33.308 32.600 -0.061 0.000 1.546 121 M HN 0.720 nan 8.290 nan 0.000 0.461 122 H N 0.039 119.168 119.070 0.097 0.000 2.615 122 H HA 0.449 5.005 4.556 -0.000 0.000 0.346 122 H C -1.134 174.367 175.328 0.287 0.000 1.200 122 H CA -0.694 55.439 56.048 0.142 0.000 1.264 122 H CB 2.049 31.858 29.762 0.079 0.000 1.699 122 H HN 0.657 nan 8.280 nan 0.000 0.567 123 W N 3.206 124.576 121.300 0.118 0.000 2.573 123 W HA 0.271 4.931 4.660 -0.000 0.000 0.326 123 W C -2.144 174.393 176.519 0.029 0.000 1.049 123 W CA -1.790 55.581 57.345 0.044 0.000 1.220 123 W CB 1.633 31.106 29.460 0.023 0.000 1.373 123 W HN 0.572 nan 8.180 nan 0.000 0.507 124 P HA 0.292 nan 4.420 nan 0.000 0.279 124 P C -2.527 174.466 177.300 -0.511 0.000 1.276 124 P CA -1.085 61.436 63.100 -0.966 0.000 0.801 124 P CB 0.682 31.868 31.700 -0.857 0.000 1.127 125 P HA 0.199 nan 4.420 nan 0.000 0.220 125 P C 0.072 177.244 177.300 -0.212 0.000 1.806 125 P CA 0.533 63.486 63.100 -0.246 0.000 0.976 125 P CB -0.327 31.273 31.700 -0.166 0.000 1.952 126 G N 0.000 108.693 108.800 -0.179 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925