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 3jyv_1_J DATA FIRST_RESID 21 DATA SEQUENCE KIRITLTSTK VKQLENVSSN IVKNAEQHNL VKKGPVRLPT KVLKISTRKT DATA SEQUENCE PNGEGSKTWE TYEMRIHKRY IDLEAPVQIV KRITQITIEP GVDVEV 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.626 176.600 0.044 0.000 0.988 21 K CA 0.000 56.306 56.287 0.031 0.000 0.838 21 K CB 0.000 32.520 32.500 0.033 0.000 1.064 22 I N 3.200 123.801 120.570 0.052 0.000 2.390 22 I HA 0.321 4.491 4.170 0.000 0.000 0.283 22 I C 0.062 176.226 176.117 0.079 0.000 1.016 22 I CA -0.601 60.730 61.300 0.051 0.000 1.151 22 I CB 1.234 39.255 38.000 0.036 0.000 1.293 22 I HN 0.458 nan 8.210 nan 0.000 0.458 23 R N 5.317 125.871 120.500 0.091 0.000 2.288 23 R HA 0.421 4.761 4.340 0.000 0.000 0.330 23 R C -0.656 175.675 176.300 0.052 0.000 1.069 23 R CA -0.425 55.754 56.100 0.131 0.000 0.941 23 R CB 0.583 30.942 30.300 0.098 0.000 0.998 23 R HN 0.339 nan 8.270 nan 0.000 0.452 24 I N 1.405 122.021 120.570 0.077 0.000 2.460 24 I HA 0.257 4.427 4.170 0.000 0.000 0.298 24 I C 0.400 176.496 176.117 -0.036 0.000 0.989 24 I CA -0.006 61.307 61.300 0.022 0.000 1.173 24 I CB 2.212 40.241 38.000 0.048 0.000 1.338 24 I HN 0.416 nan 8.210 nan 0.000 0.456 25 T N 6.062 120.555 114.554 -0.102 0.000 2.933 25 T HA 0.750 5.100 4.350 0.000 0.000 0.305 25 T C -1.430 173.231 174.700 -0.065 0.000 1.092 25 T CA -0.374 61.636 62.100 -0.150 0.000 1.008 25 T CB 0.709 69.382 68.868 -0.325 0.000 1.102 25 T HN 0.219 nan 8.240 nan 0.000 0.469 26 L N 2.697 123.903 121.223 -0.028 0.000 2.354 26 L HA 0.871 5.211 4.340 0.000 0.000 0.269 26 L C 0.102 176.971 176.870 -0.001 0.000 1.005 26 L CA -0.336 54.501 54.840 -0.007 0.000 0.819 26 L CB 2.220 44.288 42.059 0.015 0.000 1.311 26 L HN 0.760 nan 8.230 nan 0.000 0.423 27 T N 0.849 115.404 114.554 0.002 0.000 3.097 27 T HA 0.764 5.114 4.350 0.000 0.000 0.332 27 T C -1.080 173.628 174.700 0.013 0.000 1.269 27 T CA -0.050 62.060 62.100 0.017 0.000 1.076 27 T CB 0.998 69.873 68.868 0.011 0.000 1.209 27 T HN 0.866 nan 8.240 nan 0.000 0.474 28 S N 2.255 117.967 115.700 0.021 0.000 2.819 28 S HA 0.587 5.057 4.470 0.000 0.000 0.299 28 S C 0.885 175.478 174.600 -0.013 0.000 1.192 28 S CA -0.249 57.947 58.200 -0.007 0.000 0.847 28 S CB 0.964 64.145 63.200 -0.031 0.000 1.224 28 S HN 0.569 nan 8.310 nan 0.000 0.537 29 T N 0.930 115.454 114.554 -0.049 0.000 2.671 29 T HA 0.257 4.607 4.350 0.000 0.000 0.250 29 T C 0.615 175.211 174.700 -0.174 0.000 1.068 29 T CA 1.237 63.306 62.100 -0.051 0.000 1.177 29 T CB -0.461 68.383 68.868 -0.039 0.000 0.876 29 T HN 0.580 nan 8.240 nan 0.000 0.405 30 K N -0.539 119.689 120.400 -0.287 0.000 2.208 30 K HA 0.575 4.895 4.320 0.000 0.000 0.240 30 K C 1.005 177.292 176.600 -0.521 0.000 1.088 30 K CA -0.449 55.528 56.287 -0.517 0.000 0.902 30 K CB 0.583 32.958 32.500 -0.209 0.000 1.355 30 K HN -0.162 nan 8.250 nan 0.000 0.526 31 V N 1.075 120.768 119.914 -0.369 0.000 2.488 31 V HA -0.084 4.036 4.120 0.000 0.000 0.246 31 V C 2.147 178.183 176.094 -0.096 0.000 1.046 31 V CA 1.657 63.851 62.300 -0.176 0.000 1.053 31 V CB -0.422 31.376 31.823 -0.043 0.000 0.679 31 V HN 0.675 nan 8.190 nan 0.000 0.458 32 K N 0.599 120.950 120.400 -0.082 0.000 2.063 32 K HA -0.230 4.090 4.320 0.000 0.000 0.208 32 K C 2.298 178.873 176.600 -0.042 0.000 1.048 32 K CA 1.742 58.001 56.287 -0.047 0.000 0.928 32 K CB -0.075 32.402 32.500 -0.039 0.000 0.713 32 K HN 0.642 nan 8.250 nan 0.000 0.442 33 Q N 0.300 120.068 119.800 -0.054 0.000 2.331 33 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 33 Q C 1.987 177.967 176.000 -0.033 0.000 0.944 33 Q CA 0.697 56.476 55.803 -0.039 0.000 0.892 33 Q CB -0.199 28.516 28.738 -0.039 0.000 0.983 33 Q HN 0.264 nan 8.270 nan 0.000 0.482 34 L N 2.329 123.526 121.223 -0.044 0.000 2.131 34 L HA -0.090 4.250 4.340 0.000 0.000 0.206 34 L C 2.332 179.199 176.870 -0.005 0.000 1.087 34 L CA 2.031 56.856 54.840 -0.024 0.000 0.767 34 L CB -0.326 41.715 42.059 -0.030 0.000 0.917 34 L HN 0.352 nan 8.230 nan 0.000 0.441 35 E N -1.481 118.715 120.200 -0.007 0.000 2.110 35 E HA -0.221 4.129 4.350 0.000 0.000 0.193 35 E C 1.640 178.241 176.600 0.001 0.000 0.988 35 E CA 1.445 57.846 56.400 0.002 0.000 0.804 35 E CB -0.582 29.119 29.700 0.001 0.000 0.745 35 E HN 0.533 nan 8.360 nan 0.000 0.458 36 N N 1.145 119.842 118.700 -0.004 0.000 2.106 36 N HA -0.121 4.619 4.740 0.000 0.000 0.188 36 N C 2.318 177.827 175.510 -0.002 0.000 1.029 36 N CA 2.064 55.112 53.050 -0.004 0.000 0.848 36 N CB -0.068 38.415 38.487 -0.007 0.000 1.007 36 N HN 0.311 nan 8.380 nan 0.000 0.423 37 V N -1.256 118.657 119.914 -0.002 0.000 2.548 37 V HA -0.056 4.064 4.120 0.000 0.000 0.249 37 V C 2.480 178.578 176.094 0.006 0.000 1.055 37 V CA 1.788 64.088 62.300 0.001 0.000 1.065 37 V CB -0.677 31.146 31.823 -0.000 0.000 0.681 37 V HN 0.124 nan 8.190 nan 0.000 0.462 38 S N 0.163 115.870 115.700 0.010 0.000 2.357 38 S HA -0.184 4.286 4.470 0.000 0.000 0.221 38 S C 2.249 176.857 174.600 0.013 0.000 1.031 38 S CA 1.913 60.123 58.200 0.018 0.000 0.982 38 S CB -0.469 62.746 63.200 0.024 0.000 0.853 38 S HN 0.712 nan 8.310 nan 0.000 0.458 39 S N 1.294 116.999 115.700 0.008 0.000 2.423 39 S HA -0.018 4.452 4.470 0.000 0.000 0.231 39 S C 1.904 176.503 174.600 -0.000 0.000 1.014 39 S CA 1.005 59.208 58.200 0.004 0.000 0.965 39 S CB -0.667 62.534 63.200 0.002 0.000 0.785 39 S HN 0.649 nan 8.310 nan 0.000 0.495 40 N N 0.822 119.522 118.700 -0.000 0.000 2.331 40 N HA 0.014 4.754 4.740 0.000 0.000 0.180 40 N C 1.648 177.156 175.510 -0.004 0.000 1.019 40 N CA 0.988 54.036 53.050 -0.003 0.000 0.881 40 N CB -0.121 38.365 38.487 -0.003 0.000 0.972 40 N HN 0.478 nan 8.380 nan 0.000 0.435 41 I N 0.381 120.951 120.570 0.001 0.000 2.439 41 I HA -0.170 4.000 4.170 0.000 0.000 0.251 41 I C 2.047 178.162 176.117 -0.003 0.000 1.139 41 I CA 0.445 61.747 61.300 0.002 0.000 1.438 41 I CB 0.050 38.057 38.000 0.011 0.000 1.085 41 I HN -0.082 nan 8.210 nan 0.000 0.427 42 V N 0.741 120.652 119.914 -0.004 0.000 2.515 42 V HA -0.213 3.907 4.120 0.000 0.000 0.250 42 V C 2.503 178.583 176.094 -0.023 0.000 1.058 42 V CA 1.500 63.794 62.300 -0.011 0.000 1.064 42 V CB -0.643 31.176 31.823 -0.007 0.000 0.675 42 V HN 0.350 nan 8.190 nan 0.000 0.461 43 K N 0.544 120.932 120.400 -0.021 0.000 2.067 43 K HA -0.080 4.240 4.320 0.000 0.000 0.203 43 K C 1.961 178.540 176.600 -0.034 0.000 1.048 43 K CA 1.674 57.944 56.287 -0.027 0.000 0.954 43 K CB -0.219 32.270 32.500 -0.018 0.000 0.737 43 K HN 0.462 nan 8.250 nan 0.000 0.444 44 N N 0.096 118.782 118.700 -0.024 0.000 2.333 44 N HA 0.031 4.771 4.740 0.000 0.000 0.183 44 N C 1.502 176.998 175.510 -0.023 0.000 1.030 44 N CA 1.614 54.651 53.050 -0.021 0.000 0.867 44 N CB -0.110 38.369 38.487 -0.012 0.000 1.027 44 N HN 0.131 nan 8.380 nan 0.000 0.435 45 A N 0.098 122.907 122.820 -0.017 0.000 1.872 45 A HA 0.004 4.324 4.320 0.000 0.000 0.214 45 A C 1.066 178.636 177.584 -0.023 0.000 1.187 45 A CA 0.644 52.672 52.037 -0.014 0.000 0.614 45 A CB -0.593 18.405 19.000 -0.004 0.000 0.826 45 A HN 0.524 nan 8.150 nan 0.000 0.442 46 E N -0.839 119.343 120.200 -0.031 0.000 2.331 46 E HA 0.381 4.731 4.350 0.000 0.000 0.272 46 E C 0.217 176.761 176.600 -0.093 0.000 1.036 46 E CA -0.127 56.244 56.400 -0.047 0.000 0.864 46 E CB 0.790 30.468 29.700 -0.036 0.000 1.035 46 E HN 0.498 nan 8.360 nan 0.000 0.408 47 Q N 2.227 121.942 119.800 -0.141 0.000 1.650 47 Q HA 0.046 4.386 4.340 0.000 0.000 0.145 47 Q C 0.444 176.154 176.000 -0.483 0.000 0.480 47 Q CA -0.180 55.433 55.803 -0.317 0.000 0.791 47 Q CB 0.630 29.224 28.738 -0.240 0.000 0.867 47 Q HN 0.719 nan 8.270 nan 0.000 0.209 48 H N -1.088 117.984 119.070 0.003 0.000 3.051 48 H HA 0.284 4.840 4.556 0.000 0.000 0.218 48 H C 0.918 176.248 175.328 0.002 0.000 0.898 48 H CA 0.700 56.749 56.048 0.002 0.000 0.989 48 H CB 0.219 29.982 29.762 0.002 0.000 1.343 48 H HN 0.258 nan 8.280 nan 0.000 0.499 49 N N 0.950 119.716 118.700 0.111 0.000 2.331 49 N HA -0.036 4.705 4.740 0.000 0.000 0.180 49 N C 0.408 175.940 175.510 0.038 0.000 1.019 49 N CA 0.246 53.336 53.050 0.065 0.000 0.881 49 N CB 0.574 39.090 38.487 0.048 0.000 0.972 49 N HN -0.009 nan 8.380 nan 0.000 0.435 50 L N 1.006 122.242 121.223 0.022 0.000 2.289 50 L HA 0.446 4.786 4.340 0.000 0.000 0.285 50 L C -0.727 176.151 176.870 0.013 0.000 1.049 50 L CA -0.694 54.153 54.840 0.012 0.000 0.804 50 L CB 1.361 43.419 42.059 -0.000 0.000 1.195 50 L HN -0.208 nan 8.230 nan 0.000 0.428 51 V N 6.286 126.209 119.914 0.014 0.000 2.398 51 V HA 0.509 4.629 4.120 0.000 0.000 0.286 51 V C -0.210 175.886 176.094 0.004 0.000 1.026 51 V CA -0.573 61.734 62.300 0.011 0.000 0.868 51 V CB 1.324 33.155 31.823 0.014 0.000 0.982 51 V HN 0.889 nan 8.190 nan 0.000 0.443 52 K N 4.403 124.803 120.400 -0.001 0.000 2.095 52 K HA 0.434 4.754 4.320 0.000 0.000 0.252 52 K C 0.724 177.317 176.600 -0.012 0.000 0.977 52 K CA -0.681 55.603 56.287 -0.004 0.000 0.900 52 K CB 1.621 34.119 32.500 -0.003 0.000 1.060 52 K HN 0.744 nan 8.250 nan 0.000 0.449 53 K N 0.218 120.603 120.400 -0.024 0.000 2.365 53 K HA 0.148 4.468 4.320 0.000 0.000 0.197 53 K C 0.636 177.212 176.600 -0.040 0.000 1.042 53 K CA 0.290 56.555 56.287 -0.037 0.000 0.987 53 K CB 0.119 32.585 32.500 -0.055 0.000 0.779 53 K HN 0.724 nan 8.250 nan 0.000 0.484 54 G N 1.732 110.512 108.800 -0.034 0.000 2.343 54 G HA2 -0.060 3.900 3.960 0.000 0.000 0.465 54 G HA3 -0.060 3.900 3.960 0.000 0.000 0.465 54 G C -3.209 171.683 174.900 -0.014 0.000 1.282 54 G CA -0.931 44.157 45.100 -0.020 0.000 0.996 54 G HN -0.018 nan 8.290 nan 0.000 0.521 55 P HA 0.467 nan 4.420 nan 0.000 0.274 55 P C 0.144 177.450 177.300 0.010 0.000 1.504 55 P CA -0.105 63.002 63.100 0.011 0.000 1.011 55 P CB 1.341 33.049 31.700 0.013 0.000 1.366 56 V N 5.257 125.178 119.914 0.012 0.000 3.295 56 V HA 0.278 4.398 4.120 0.000 0.000 0.308 56 V C 1.397 177.513 176.094 0.037 0.000 1.068 56 V CA -0.062 62.244 62.300 0.011 0.000 1.062 56 V CB 1.522 33.337 31.823 -0.013 0.000 1.162 56 V HN 0.340 nan 8.190 nan 0.000 0.456 57 R N 1.562 122.082 120.500 0.034 0.000 2.009 57 R HA 0.648 4.988 4.340 0.000 0.000 0.206 57 R C -0.593 175.738 176.300 0.052 0.000 1.356 57 R CA 0.343 56.468 56.100 0.042 0.000 1.088 57 R CB -0.502 29.815 30.300 0.029 0.000 0.959 57 R HN 0.521 nan 8.270 nan 0.000 0.469 58 L N -0.368 120.879 121.223 0.040 0.000 0.584 58 L HA -0.120 4.220 4.340 0.000 0.000 0.356 58 L C -2.457 174.425 176.870 0.021 0.000 0.944 58 L CA -0.366 54.500 54.840 0.043 0.000 1.223 58 L CB -1.130 40.977 42.059 0.079 0.000 0.011 58 L HN 0.283 nan 8.230 nan 0.000 0.091 59 P HA 0.201 nan 4.420 nan 0.000 0.272 59 P C -0.506 176.785 177.300 -0.015 0.000 1.230 59 P CA -0.270 62.824 63.100 -0.009 0.000 0.788 59 P CB 0.330 32.028 31.700 -0.004 0.000 0.949 60 T N 1.317 115.840 114.554 -0.051 0.000 2.918 60 T HA 0.086 4.436 4.350 0.000 0.000 0.302 60 T C 0.624 175.309 174.700 -0.025 0.000 1.045 60 T CA -0.146 61.914 62.100 -0.067 0.000 1.114 60 T CB 0.295 69.067 68.868 -0.161 0.000 0.965 60 T HN 0.313 nan 8.240 nan 0.000 0.540 61 K N 2.994 123.393 120.400 -0.002 0.000 2.307 61 K HA 0.372 4.692 4.320 0.000 0.000 0.240 61 K C -0.431 176.174 176.600 0.008 0.000 1.214 61 K CA -0.271 56.020 56.287 0.006 0.000 1.149 61 K CB -0.226 32.281 32.500 0.011 0.000 1.668 61 K HN 0.329 nan 8.250 nan 0.000 0.314 62 V N 3.649 123.562 119.914 -0.000 0.000 2.966 62 V HA 0.533 4.653 4.120 0.000 0.000 0.317 62 V C -0.932 175.169 176.094 0.011 0.000 1.070 62 V CA -0.928 61.375 62.300 0.005 0.000 1.008 62 V CB 1.610 33.427 31.823 -0.011 0.000 1.070 62 V HN 0.604 nan 8.190 nan 0.000 0.457 63 L N 4.657 125.892 121.223 0.020 0.000 2.555 63 L HA 0.537 4.878 4.340 0.000 0.000 0.264 63 L C -0.731 176.161 176.870 0.037 0.000 0.972 63 L CA -0.417 54.436 54.840 0.021 0.000 0.876 63 L CB 1.330 43.397 42.059 0.013 0.000 1.216 63 L HN 0.656 nan 8.230 nan 0.000 0.415 64 K N 4.816 125.241 120.400 0.041 0.000 2.166 64 K HA 0.752 5.072 4.320 0.000 0.000 0.245 64 K C -1.239 175.403 176.600 0.069 0.000 0.967 64 K CA -0.768 55.557 56.287 0.063 0.000 0.863 64 K CB 3.081 35.611 32.500 0.049 0.000 1.107 64 K HN 0.461 nan 8.250 nan 0.000 0.436 65 I N -0.153 120.483 120.570 0.109 0.000 2.828 65 I HA 0.115 4.285 4.170 0.000 0.000 0.295 65 I C -1.609 174.606 176.117 0.163 0.000 1.459 65 I CA -0.332 61.034 61.300 0.111 0.000 1.015 65 I CB 2.371 40.423 38.000 0.088 0.000 1.345 65 I HN 0.588 nan 8.210 nan 0.000 0.449 66 S N 3.903 119.686 115.700 0.137 0.000 2.451 66 S HA 0.849 5.319 4.470 0.000 0.000 0.301 66 S C -0.342 174.367 174.600 0.182 0.000 1.116 66 S CA 0.209 58.504 58.200 0.159 0.000 1.093 66 S CB 0.907 64.180 63.200 0.122 0.000 1.017 66 S HN 0.763 nan 8.310 nan 0.000 0.482 67 T N 2.362 117.050 114.554 0.223 0.000 2.591 67 T HA 0.657 5.007 4.350 0.000 0.000 0.274 67 T C -1.038 173.757 174.700 0.157 0.000 0.945 67 T CA -1.073 61.137 62.100 0.183 0.000 1.087 67 T CB 0.630 69.605 68.868 0.179 0.000 1.416 67 T HN 0.476 nan 8.240 nan 0.000 0.514 68 R N 0.489 121.031 120.500 0.071 0.000 2.668 68 R HA 0.520 4.860 4.340 0.000 0.000 0.279 68 R C 0.943 177.251 176.300 0.014 0.000 0.976 68 R CA -0.847 55.225 56.100 -0.047 0.000 0.978 68 R CB 1.571 31.783 30.300 -0.147 0.000 1.133 68 R HN 0.860 nan 8.270 nan 0.000 0.484 69 K N 0.468 120.848 120.400 -0.033 0.000 2.021 69 K HA -0.015 4.305 4.320 0.000 0.000 0.205 69 K C 0.486 177.087 176.600 0.002 0.000 1.047 69 K CA 0.936 57.228 56.287 0.009 0.000 0.943 69 K CB 0.059 32.552 32.500 -0.013 0.000 0.725 69 K HN 0.434 nan 8.250 nan 0.000 0.439 70 T N 1.895 116.421 114.554 -0.047 0.000 2.901 70 T HA 0.124 4.474 4.350 0.000 0.000 0.301 70 T C -1.991 172.688 174.700 -0.036 0.000 1.012 70 T CA -1.737 60.339 62.100 -0.041 0.000 1.135 70 T CB 1.256 70.086 68.868 -0.063 0.000 0.936 70 T HN 0.175 nan 8.240 nan 0.000 0.539 71 P HA 0.212 nan 4.420 nan 0.000 0.255 71 P C -0.653 176.633 177.300 -0.023 0.000 1.248 71 P CA 0.061 63.155 63.100 -0.011 0.000 0.807 71 P CB 0.183 31.881 31.700 -0.004 0.000 1.150 72 N N -1.855 116.824 118.700 -0.035 0.000 6.906 72 N HA 0.281 5.021 4.740 0.000 0.000 0.088 72 N C -0.184 175.306 175.510 -0.033 0.000 1.481 72 N CA 0.918 53.947 53.050 -0.037 0.000 1.917 72 N CB -0.455 38.017 38.487 -0.026 0.000 1.035 72 N HN 0.312 nan 8.380 nan 0.000 1.042 73 G N 0.555 109.332 108.800 -0.037 0.000 2.217 73 G HA2 0.109 4.069 3.960 0.000 0.000 0.173 73 G HA3 0.109 4.069 3.960 0.000 0.000 0.173 73 G C -1.691 173.185 174.900 -0.040 0.000 1.324 73 G CA -0.131 44.949 45.100 -0.032 0.000 1.225 73 G HN 0.838 nan 8.290 nan 0.000 0.494 74 E N 1.353 121.530 120.200 -0.038 0.000 2.290 74 E HA 0.499 4.849 4.350 0.000 0.000 0.277 74 E C 0.442 177.006 176.600 -0.060 0.000 1.035 74 E CA 0.307 56.682 56.400 -0.042 0.000 0.873 74 E CB 0.510 30.191 29.700 -0.032 0.000 1.029 74 E HN 2.516 nan 8.360 nan 0.000 0.419 75 G N 3.080 111.837 108.800 -0.073 0.000 3.055 75 G HA2 -0.169 3.791 3.960 0.000 0.000 0.654 75 G HA3 -0.169 3.791 3.960 0.000 0.000 0.654 75 G C 0.332 175.137 174.900 -0.159 0.000 1.134 75 G CA -0.077 44.959 45.100 -0.107 0.000 1.049 75 G HN 0.407 nan 8.290 nan 0.000 0.458 76 S N 0.755 116.358 115.700 -0.162 0.000 2.446 76 S HA 0.025 4.495 4.470 0.000 0.000 0.225 76 S C 1.496 175.851 174.600 -0.409 0.000 1.016 76 S CA 1.156 59.226 58.200 -0.216 0.000 0.943 76 S CB 0.135 63.262 63.200 -0.122 0.000 0.786 76 S HN 0.746 nan 8.310 nan 0.000 0.508 77 K N 2.405 122.584 120.400 -0.369 0.000 2.142 77 K HA 0.219 4.539 4.320 0.000 0.000 0.250 77 K C -0.760 175.452 176.600 -0.647 0.000 1.148 77 K CA 0.185 56.158 56.287 -0.523 0.000 1.040 77 K CB -0.158 32.282 32.500 -0.101 0.000 1.569 77 K HN 0.049 nan 8.250 nan 0.000 0.361 78 T N 2.695 116.540 114.554 -1.182 0.000 3.003 78 T HA 0.397 4.747 4.350 0.000 0.000 0.354 78 T C -2.113 172.097 174.700 -0.816 0.000 1.651 78 T CA -0.705 61.007 62.100 -0.647 0.000 1.103 78 T CB 0.499 69.200 68.868 -0.278 0.000 1.450 78 T HN 0.486 nan 8.240 nan 0.000 0.484 79 W N 1.606 122.898 121.300 -0.014 0.000 3.062 79 W HA 0.660 5.320 4.660 0.000 0.000 0.336 79 W C -0.687 175.800 176.519 -0.054 0.000 1.224 79 W CA -0.637 56.696 57.345 -0.020 0.000 1.159 79 W CB 2.139 31.587 29.460 -0.021 0.000 1.454 79 W HN 0.765 nan 8.180 nan 0.000 0.569 80 E N 0.907 121.190 120.200 0.138 0.000 2.343 80 E HA 0.245 4.595 4.350 0.000 0.000 0.288 80 E C -1.463 175.036 176.600 -0.167 0.000 0.907 80 E CA -0.126 56.214 56.400 -0.100 0.000 0.792 80 E CB 1.712 31.261 29.700 -0.252 0.000 1.275 80 E HN 0.178 nan 8.360 nan 0.000 0.402 81 T N 3.325 117.767 114.554 -0.186 0.000 2.909 81 T HA 0.594 4.944 4.350 0.000 0.000 0.286 81 T C -1.172 173.374 174.700 -0.256 0.000 1.002 81 T CA 0.047 62.084 62.100 -0.106 0.000 1.074 81 T CB 0.191 69.041 68.868 -0.030 0.000 0.984 81 T HN 0.358 nan 8.240 nan 0.000 0.495 82 Y N 1.410 121.732 120.300 0.037 0.000 2.576 82 Y HA 0.566 5.117 4.550 0.000 0.000 0.346 82 Y C 0.285 176.199 175.900 0.024 0.000 1.018 82 Y CA -0.931 57.187 58.100 0.030 0.000 1.050 82 Y CB 1.960 40.437 38.460 0.028 0.000 1.280 82 Y HN 0.758 nan 8.280 nan 0.000 0.474 83 E N 0.443 120.777 120.200 0.223 0.000 2.449 83 E HA 0.678 5.028 4.350 0.000 0.000 0.278 83 E C -1.779 174.887 176.600 0.111 0.000 0.992 83 E CA -1.154 55.323 56.400 0.128 0.000 0.807 83 E CB 2.458 32.207 29.700 0.081 0.000 1.350 83 E HN 0.545 nan 8.360 nan 0.000 0.462 84 M N 1.639 121.282 119.600 0.073 0.000 1.956 84 M HA 0.334 4.814 4.480 0.000 0.000 0.256 84 M C -0.734 175.603 176.300 0.063 0.000 0.869 84 M CA -0.382 54.955 55.300 0.062 0.000 0.886 84 M CB 1.575 34.199 32.600 0.040 0.000 1.739 84 M HN 0.407 nan 8.290 nan 0.000 0.381 85 R N 2.998 123.549 120.500 0.085 0.000 2.309 85 R HA 0.418 4.758 4.340 0.000 0.000 0.331 85 R C -0.903 175.514 176.300 0.195 0.000 1.116 85 R CA 0.289 56.453 56.100 0.107 0.000 0.970 85 R CB 0.158 30.538 30.300 0.134 0.000 1.024 85 R HN 0.620 nan 8.270 nan 0.000 0.472 86 I N 4.529 125.188 120.570 0.148 0.000 2.428 86 I HA 0.166 4.336 4.170 0.000 0.000 0.279 86 I C -0.047 176.178 176.117 0.180 0.000 1.040 86 I CA -0.607 60.784 61.300 0.152 0.000 1.171 86 I CB 1.075 39.119 38.000 0.072 0.000 1.312 86 I HN 0.462 nan 8.210 nan 0.000 0.470 87 H N 6.567 125.643 119.070 0.009 0.000 2.944 87 H HA 0.153 4.709 4.556 0.000 0.000 0.278 87 H C -0.076 175.258 175.328 0.011 0.000 1.083 87 H CA -0.543 55.512 56.048 0.012 0.000 1.479 87 H CB 0.715 30.485 29.762 0.012 0.000 1.486 87 H HN 0.536 nan 8.280 nan 0.000 0.493 88 K N 3.905 124.372 120.400 0.112 0.000 2.144 88 K HA 0.469 4.789 4.320 0.000 0.000 0.270 88 K C -0.226 176.423 176.600 0.081 0.000 1.005 88 K CA -0.942 55.387 56.287 0.070 0.000 0.932 88 K CB 1.517 34.040 32.500 0.037 0.000 1.021 88 K HN 0.399 nan 8.250 nan 0.000 0.462 89 R N 1.569 122.113 120.500 0.074 0.000 2.795 89 R HA 0.194 4.534 4.340 0.000 0.000 0.275 89 R C -0.327 176.049 176.300 0.127 0.000 0.981 89 R CA -0.794 55.364 56.100 0.097 0.000 0.917 89 R CB 0.831 31.180 30.300 0.081 0.000 1.202 89 R HN 0.770 nan 8.270 nan 0.000 0.469 90 Y N 2.870 123.178 120.300 0.013 0.000 2.226 90 Y HA 0.134 4.684 4.550 0.000 0.000 0.281 90 Y C 1.241 177.145 175.900 0.008 0.000 1.107 90 Y CA 0.885 58.991 58.100 0.010 0.000 1.109 90 Y CB 0.278 38.742 38.460 0.007 0.000 1.047 90 Y HN 0.559 nan 8.280 nan 0.000 0.494 91 I N 2.198 122.929 120.570 0.269 0.000 7.706 91 I HA -0.253 3.917 4.170 0.000 0.000 0.126 91 I C -1.355 174.859 176.117 0.162 0.000 1.832 91 I CA 0.455 61.838 61.300 0.138 0.000 2.069 91 I CB -1.850 36.198 38.000 0.081 0.000 3.675 91 I HN 0.387 nan 8.210 nan 0.000 0.179 92 D N 6.049 126.504 120.400 0.091 0.000 2.255 92 D HA 0.677 5.317 4.640 0.000 0.000 0.249 92 D C -0.437 175.889 176.300 0.044 0.000 1.078 92 D CA -0.323 53.736 54.000 0.097 0.000 0.896 92 D CB 1.104 41.862 40.800 -0.071 0.000 1.194 92 D HN 0.508 nan 8.370 nan 0.000 0.429 93 L N 3.679 124.936 121.223 0.057 0.000 2.280 93 L HA 0.249 4.589 4.340 0.000 0.000 0.287 93 L C 1.098 177.984 176.870 0.026 0.000 1.023 93 L CA -0.356 54.503 54.840 0.033 0.000 0.819 93 L CB 1.538 43.617 42.059 0.033 0.000 1.212 93 L HN 0.398 nan 8.230 nan 0.000 0.420 94 E N 3.439 123.646 120.200 0.012 0.000 2.021 94 E HA 0.155 4.505 4.350 0.000 0.000 0.191 94 E C 0.580 177.188 176.600 0.012 0.000 0.971 94 E CA 0.950 57.355 56.400 0.008 0.000 0.825 94 E CB 0.037 29.736 29.700 -0.001 0.000 0.788 94 E HN 0.569 nan 8.360 nan 0.000 0.460 95 A N 2.275 125.102 122.820 0.011 0.000 2.476 95 A HA 0.193 4.513 4.320 0.000 0.000 0.275 95 A C -1.858 175.734 177.584 0.013 0.000 1.133 95 A CA -0.547 51.497 52.037 0.012 0.000 0.797 95 A CB -0.133 18.875 19.000 0.013 0.000 1.081 95 A HN 0.351 nan 8.150 nan 0.000 0.510 96 P HA 0.117 nan 4.420 nan 0.000 0.249 96 P C 0.511 177.819 177.300 0.012 0.000 1.544 96 P CA 0.075 63.184 63.100 0.014 0.000 0.932 96 P CB -0.531 31.177 31.700 0.014 0.000 1.524 97 V N -2.325 117.597 119.914 0.012 0.000 3.894 97 V HA 0.122 4.242 4.120 0.000 0.000 0.268 97 V C 2.098 178.199 176.094 0.011 0.000 0.956 97 V CA -0.046 62.261 62.300 0.012 0.000 0.843 97 V CB -0.907 30.924 31.823 0.013 0.000 1.198 97 V HN -0.026 nan 8.190 nan 0.000 0.393 98 Q N -0.202 119.605 119.800 0.011 0.000 2.112 98 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 98 Q C 1.764 177.770 176.000 0.009 0.000 0.987 98 Q CA 2.755 58.564 55.803 0.010 0.000 0.858 98 Q CB -0.427 28.318 28.738 0.011 0.000 0.905 98 Q HN 0.913 nan 8.270 nan 0.000 0.420 99 I N -1.798 118.778 120.570 0.010 0.000 3.334 99 I HA -0.065 4.105 4.170 0.000 0.000 0.282 99 I C 1.797 177.917 176.117 0.006 0.000 1.313 99 I CA 0.455 61.759 61.300 0.007 0.000 1.396 99 I CB -0.831 37.172 38.000 0.006 0.000 1.054 99 I HN -0.016 nan 8.210 nan 0.000 0.495 100 V N 0.693 120.612 119.914 0.008 0.000 3.217 100 V HA -0.079 4.041 4.120 0.000 0.000 0.264 100 V C 2.425 178.524 176.094 0.008 0.000 1.135 100 V CA 1.256 63.562 62.300 0.009 0.000 1.142 100 V CB -0.414 31.417 31.823 0.012 0.000 0.754 100 V HN 0.462 nan 8.190 nan 0.000 0.484 101 K N 1.559 121.963 120.400 0.006 0.000 2.305 101 K HA -0.024 4.296 4.320 0.000 0.000 0.199 101 K C 2.034 178.637 176.600 0.004 0.000 1.047 101 K CA 0.982 57.272 56.287 0.005 0.000 0.976 101 K CB -0.260 32.242 32.500 0.005 0.000 0.765 101 K HN 0.586 nan 8.250 nan 0.000 0.474 102 R N 0.642 121.143 120.500 0.003 0.000 2.319 102 R HA 0.083 4.423 4.340 0.000 0.000 0.204 102 R C 1.010 177.310 176.300 0.000 0.000 0.954 102 R CA 0.470 56.571 56.100 0.001 0.000 1.066 102 R CB -0.423 29.876 30.300 -0.000 0.000 0.991 102 R HN 0.194 nan 8.270 nan 0.000 0.486 103 I N 1.870 122.441 120.570 0.002 0.000 2.676 103 I HA -0.161 4.009 4.170 0.000 0.000 0.259 103 I C 1.873 177.990 176.117 0.001 0.000 1.194 103 I CA 1.345 62.646 61.300 0.002 0.000 1.473 103 I CB -0.340 37.663 38.000 0.005 0.000 1.096 103 I HN 0.278 nan 8.210 nan 0.000 0.443 104 T N -1.919 112.635 114.554 0.001 0.000 3.051 104 T HA -0.122 4.228 4.350 0.000 0.000 0.269 104 T C 1.614 176.314 174.700 -0.001 0.000 1.127 104 T CA 0.793 62.893 62.100 0.000 0.000 1.107 104 T CB -0.203 68.665 68.868 0.000 0.000 0.898 104 T HN 0.447 nan 8.240 nan 0.000 0.517 105 Q N 0.274 120.073 119.800 -0.001 0.000 2.123 105 Q HA 0.259 4.599 4.340 0.000 0.000 0.199 105 Q C 1.117 177.116 176.000 -0.002 0.000 0.966 105 Q CA 0.484 56.286 55.803 -0.001 0.000 0.845 105 Q CB 0.021 28.758 28.738 -0.002 0.000 0.907 105 Q HN 0.627 nan 8.270 nan 0.000 0.439 106 I N 1.701 122.270 120.570 -0.002 0.000 2.363 106 I HA 0.007 4.177 4.170 0.000 0.000 0.292 106 I C -0.054 176.062 176.117 -0.002 0.000 1.075 106 I CA 0.390 61.689 61.300 -0.002 0.000 1.333 106 I CB 0.749 38.748 38.000 -0.002 0.000 1.415 106 I HN 0.083 nan 8.210 nan 0.000 0.502 107 T N 4.337 118.889 114.554 -0.003 0.000 3.209 107 T HA 0.333 4.683 4.350 0.000 0.000 0.295 107 T C 0.281 174.979 174.700 -0.004 0.000 0.977 107 T CA -0.207 61.891 62.100 -0.003 0.000 0.922 107 T CB -0.260 68.606 68.868 -0.003 0.000 1.152 107 T HN 0.451 nan 8.240 nan 0.000 0.527 108 I N 1.771 122.339 120.570 -0.004 0.000 2.834 108 I HA 0.315 4.485 4.170 0.000 0.000 0.305 108 I C -0.501 175.612 176.117 -0.006 0.000 1.008 108 I CA -0.221 61.077 61.300 -0.005 0.000 1.273 108 I CB 0.626 38.623 38.000 -0.005 0.000 1.432 108 I HN 0.222 nan 8.210 nan 0.000 0.557 109 E N 2.970 123.165 120.200 -0.007 0.000 2.689 109 E HA -0.121 4.229 4.350 0.000 0.000 0.165 109 E C -2.273 174.321 176.600 -0.009 0.000 1.609 109 E CA 0.001 56.395 56.400 -0.009 0.000 0.674 109 E CB -1.460 28.233 29.700 -0.011 0.000 1.103 109 E HN 0.386 nan 8.360 nan 0.000 0.373 110 P HA 0.255 nan 4.420 nan 0.000 0.275 110 P C 1.079 178.373 177.300 -0.010 0.000 1.228 110 P CA 1.019 64.114 63.100 -0.008 0.000 0.786 110 P CB 1.307 33.003 31.700 -0.007 0.000 0.927 111 G N 0.995 109.789 108.800 -0.010 0.000 2.307 111 G HA2 -0.182 3.778 3.960 0.000 0.000 0.210 111 G HA3 -0.182 3.778 3.960 0.000 0.000 0.210 111 G C -0.215 174.677 174.900 -0.014 0.000 1.005 111 G CA -0.132 44.961 45.100 -0.013 0.000 0.634 111 G HN 0.542 nan 8.290 nan 0.000 0.496 112 V N 2.485 122.391 119.914 -0.013 0.000 2.432 112 V HA 0.481 4.601 4.120 0.000 0.000 0.271 112 V C -0.242 175.846 176.094 -0.009 0.000 1.046 112 V CA -0.414 61.880 62.300 -0.011 0.000 0.945 112 V CB 1.685 33.502 31.823 -0.010 0.000 0.992 112 V HN 0.349 nan 8.190 nan 0.000 0.471 113 D N 4.343 124.738 120.400 -0.008 0.000 2.373 113 D HA 0.352 4.992 4.640 0.000 0.000 0.227 113 D C -0.340 175.953 176.300 -0.013 0.000 1.091 113 D CA -0.162 53.832 54.000 -0.010 0.000 0.840 113 D CB 1.819 42.613 40.800 -0.010 0.000 1.060 113 D HN 0.451 nan 8.370 nan 0.000 0.502 114 V N 1.470 121.376 119.914 -0.013 0.000 2.539 114 V HA 0.654 4.774 4.120 0.000 0.000 0.292 114 V C -0.179 175.903 176.094 -0.021 0.000 1.045 114 V CA -0.621 61.669 62.300 -0.015 0.000 0.945 114 V CB 1.685 33.502 31.823 -0.010 0.000 0.993 114 V HN 0.527 nan 8.190 nan 0.000 0.464 115 E N 2.768 122.949 120.200 -0.031 0.000 2.291 115 E HA 0.720 5.070 4.350 0.000 0.000 0.276 115 E C -1.742 174.831 176.600 -0.044 0.000 0.896 115 E CA -0.490 55.886 56.400 -0.038 0.000 0.774 115 E CB 2.475 32.145 29.700 -0.050 0.000 1.227 115 E HN 0.727 nan 8.360 nan 0.000 0.413 116 V N 0.000 119.895 119.914 -0.032 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 116 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556