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 1w41_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVDFAFELRK AQDTGKIVMG ARKSIQYAKM GGAKLIIVAR NARPDIKEDI DATA SEQUENCE EYYARLSGIP VYEFEGTSVE LGTLLGRPHT VSALAVVDPG ASRILALGGK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.328 176.300 0.047 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.624 32.600 0.041 0.000 1.302 1 V N 3.615 123.561 119.914 0.053 0.000 2.421 1 V HA 0.108 4.302 4.120 0.123 0.000 0.271 1 V C 0.007 176.159 176.094 0.097 0.000 1.031 1 V CA 0.207 62.545 62.300 0.064 0.000 1.032 1 V CB 0.459 32.304 31.823 0.037 0.000 1.009 1 V HN 0.648 nan 8.190 nan 0.000 0.477 2 D N 4.301 124.776 120.400 0.125 0.000 2.380 2 D HA 0.064 4.778 4.640 0.123 0.000 0.230 2 D C 0.712 177.129 176.300 0.194 0.000 1.154 2 D CA -0.434 53.667 54.000 0.169 0.000 0.859 2 D CB 0.766 41.658 40.800 0.153 0.000 1.045 2 D HN 0.400 nan 8.370 nan 0.000 0.495 3 F N 4.603 124.595 119.950 0.072 0.000 2.065 3 F HA -0.251 4.333 4.527 0.095 0.000 0.298 3 F C 2.026 177.839 175.800 0.022 0.000 1.112 3 F CA 2.255 60.272 58.000 0.029 0.000 1.212 3 F CB -0.135 38.933 39.000 0.114 0.000 0.975 3 F HN 0.459 nan 8.300 nan 0.000 0.476 4 A N 0.036 122.993 122.820 0.227 0.000 1.883 4 A HA -0.253 4.141 4.320 0.123 0.000 0.217 4 A C 2.159 179.723 177.584 -0.034 0.000 1.186 4 A CA 1.836 53.916 52.037 0.071 0.000 0.624 4 A CB -1.683 17.443 19.000 0.209 0.000 0.822 4 A HN 0.592 nan 8.150 nan 0.000 0.444 5 F N 0.828 120.739 119.950 -0.066 0.000 2.113 5 F HA -0.107 4.496 4.527 0.125 0.000 0.297 5 F C 2.207 177.928 175.800 -0.131 0.000 1.103 5 F CA 2.028 59.981 58.000 -0.078 0.000 1.248 5 F CB -0.108 38.868 39.000 -0.039 0.000 0.999 5 F HN 0.220 nan 8.300 nan 0.000 0.475 6 E N 0.246 120.300 120.200 -0.244 0.000 2.152 6 E HA -0.142 4.282 4.350 0.123 0.000 0.192 6 E C 2.212 178.552 176.600 -0.433 0.000 0.983 6 E CA 0.816 56.999 56.400 -0.363 0.000 0.818 6 E CB -0.724 28.881 29.700 -0.159 0.000 0.758 6 E HN 0.421 nan 8.360 nan 0.000 0.467 7 L N 1.266 122.178 121.223 -0.518 0.000 2.056 7 L HA -0.088 4.326 4.340 0.123 0.000 0.207 7 L C 2.425 179.057 176.870 -0.396 0.000 1.078 7 L CA 1.693 56.209 54.840 -0.541 0.000 0.749 7 L CB -0.341 41.219 42.059 -0.832 0.000 0.901 7 L HN -0.088 nan 8.230 nan 0.000 0.433 8 R N -0.494 119.779 120.500 -0.379 0.000 2.081 8 R HA -0.209 4.205 4.340 0.123 0.000 0.235 8 R C 2.436 178.537 176.300 -0.332 0.000 1.131 8 R CA 1.766 57.686 56.100 -0.300 0.000 0.960 8 R CB -0.169 29.988 30.300 -0.238 0.000 0.856 8 R HN 0.358 nan 8.270 nan 0.000 0.436 9 K N -0.285 119.823 120.400 -0.486 0.000 2.097 9 K HA -0.098 4.296 4.320 0.123 0.000 0.206 9 K C 1.852 178.282 176.600 -0.283 0.000 1.049 9 K CA 1.332 57.350 56.287 -0.449 0.000 0.933 9 K CB -0.075 32.032 32.500 -0.655 0.000 0.717 9 K HN 0.214 nan 8.250 nan 0.000 0.442 10 A N 1.022 123.679 122.820 -0.272 0.000 1.902 10 A HA -0.237 4.156 4.320 0.123 0.000 0.217 10 A C 2.084 179.568 177.584 -0.166 0.000 1.181 10 A CA 1.656 53.575 52.037 -0.196 0.000 0.623 10 A CB -0.648 18.234 19.000 -0.197 0.000 0.818 10 A HN 0.553 nan 8.150 nan 0.000 0.443 11 Q N -0.720 118.970 119.800 -0.183 0.000 2.135 11 Q HA -0.229 4.185 4.340 0.123 0.000 0.204 11 Q C 0.895 176.823 176.000 -0.120 0.000 0.981 11 Q CA 1.906 57.621 55.803 -0.146 0.000 0.856 11 Q CB -0.095 28.550 28.738 -0.155 0.000 0.902 11 Q HN 0.604 nan 8.270 nan 0.000 0.425 12 D N -1.145 119.177 120.400 -0.131 0.000 2.327 12 D HA -0.030 4.684 4.640 0.123 0.000 0.205 12 D C 1.489 177.736 176.300 -0.088 0.000 0.989 12 D CA 1.519 55.457 54.000 -0.103 0.000 0.873 12 D CB 0.538 41.273 40.800 -0.108 0.000 0.955 12 D HN 0.440 nan 8.370 nan 0.000 0.515 13 T N -3.308 111.186 114.554 -0.099 0.000 2.975 13 T HA 0.370 4.794 4.350 0.123 0.000 0.257 13 T C 1.084 175.743 174.700 -0.068 0.000 1.003 13 T CA 0.189 62.243 62.100 -0.077 0.000 0.932 13 T CB 1.069 69.889 68.868 -0.080 0.000 1.087 13 T HN 0.022 nan 8.240 nan 0.000 0.512 14 G N 0.566 109.319 108.800 -0.079 0.000 3.341 14 G HA2 0.655 4.688 3.960 0.123 0.000 0.177 14 G HA3 0.655 4.688 3.960 0.123 0.000 0.177 14 G C -1.365 173.498 174.900 -0.061 0.000 1.236 14 G CA -0.846 44.214 45.100 -0.066 0.000 0.888 14 G HN 0.409 nan 8.290 nan 0.000 0.644 15 K N 0.087 120.449 120.400 -0.063 0.000 2.581 15 K HA 0.483 4.877 4.320 0.123 0.000 0.249 15 K C -1.236 175.312 176.600 -0.088 0.000 0.966 15 K CA -0.588 55.660 56.287 -0.065 0.000 0.811 15 K CB 1.643 34.120 32.500 -0.038 0.000 1.223 15 K HN 0.583 nan 8.250 nan 0.000 0.438 16 I N 1.044 121.549 120.570 -0.109 0.000 2.846 16 I HA 0.715 4.959 4.170 0.123 0.000 0.307 16 I C -0.737 175.277 176.117 -0.171 0.000 1.053 16 I CA -1.129 60.089 61.300 -0.137 0.000 1.050 16 I CB 2.027 39.951 38.000 -0.127 0.000 1.239 16 I HN 0.262 nan 8.210 nan 0.000 0.439 17 V N 2.186 121.956 119.914 -0.240 0.000 2.604 17 V HA 0.628 4.822 4.120 0.123 0.000 0.305 17 V C -0.413 175.582 176.094 -0.164 0.000 1.043 17 V CA -0.665 61.481 62.300 -0.257 0.000 0.888 17 V CB 1.699 33.219 31.823 -0.504 0.000 0.995 17 V HN 0.902 nan 8.190 nan 0.000 0.429 18 M N 3.452 122.995 119.600 -0.095 0.000 2.472 18 M HA 0.827 5.381 4.480 0.123 0.000 0.331 18 M C 0.419 176.715 176.300 -0.007 0.000 1.170 18 M CA 0.454 55.734 55.300 -0.033 0.000 1.009 18 M CB 1.964 34.569 32.600 0.007 0.000 1.672 18 M HN 1.487 nan 8.290 nan 0.000 0.453 19 G N 0.816 109.628 108.800 0.021 0.000 2.650 19 G HA2 0.039 4.073 3.960 0.123 0.000 0.686 19 G HA3 0.039 4.073 3.960 0.123 0.000 0.686 19 G C 0.122 175.044 174.900 0.037 0.000 1.205 19 G CA -0.363 44.758 45.100 0.035 0.000 0.781 19 G HN 0.983 nan 8.290 nan 0.000 0.648 20 A N 0.973 123.822 122.820 0.048 0.000 1.902 20 A HA -0.028 4.366 4.320 0.123 0.000 0.217 20 A C 2.393 180.015 177.584 0.063 0.000 1.181 20 A CA 2.481 54.554 52.037 0.060 0.000 0.623 20 A CB -0.374 18.662 19.000 0.061 0.000 0.818 20 A HN 1.161 nan 8.150 nan 0.000 0.443 21 R N -0.098 120.432 120.500 0.049 0.000 2.070 21 R HA -0.148 4.266 4.340 0.123 0.000 0.232 21 R C 2.099 178.439 176.300 0.067 0.000 1.138 21 R CA 1.970 58.101 56.100 0.051 0.000 0.936 21 R CB -0.282 30.040 30.300 0.035 0.000 0.839 21 R HN 0.484 nan 8.270 nan 0.000 0.429 22 K N -0.176 120.260 120.400 0.060 0.000 2.103 22 K HA -0.014 4.380 4.320 0.123 0.000 0.204 22 K C 2.196 178.866 176.600 0.117 0.000 1.052 22 K CA 1.461 57.806 56.287 0.095 0.000 0.945 22 K CB 0.047 32.548 32.500 0.001 0.000 0.722 22 K HN 0.138 nan 8.250 nan 0.000 0.443 23 S N 1.514 117.247 115.700 0.055 0.000 2.368 23 S HA -0.110 4.434 4.470 0.123 0.000 0.225 23 S C 1.979 176.656 174.600 0.129 0.000 1.030 23 S CA 1.111 59.355 58.200 0.073 0.000 0.999 23 S CB -0.198 63.038 63.200 0.061 0.000 0.844 23 S HN 0.206 nan 8.310 nan 0.000 0.459 24 I N 1.308 121.949 120.570 0.118 0.000 2.252 24 I HA -0.214 4.030 4.170 0.123 0.000 0.245 24 I C 2.795 178.925 176.117 0.023 0.000 1.102 24 I CA 1.142 62.509 61.300 0.111 0.000 1.385 24 I CB -0.351 37.724 38.000 0.124 0.000 1.064 24 I HN 0.347 nan 8.210 nan 0.000 0.414 25 Q N 0.468 120.300 119.800 0.053 0.000 2.061 25 Q HA -0.259 4.154 4.340 0.123 0.000 0.204 25 Q C 2.270 178.272 176.000 0.004 0.000 0.984 25 Q CA 2.098 57.908 55.803 0.012 0.000 0.846 25 Q CB -0.216 28.574 28.738 0.087 0.000 0.902 25 Q HN 0.518 nan 8.270 nan 0.000 0.421 26 Y N -0.431 119.846 120.300 -0.037 0.000 2.242 26 Y HA -0.161 4.459 4.550 0.117 0.000 0.291 26 Y C 2.352 178.239 175.900 -0.022 0.000 1.137 26 Y CA 0.694 58.778 58.100 -0.025 0.000 1.181 26 Y CB -0.137 38.318 38.460 -0.008 0.000 0.989 26 Y HN 0.303 nan 8.280 nan 0.000 0.527 27 A N 0.381 123.282 122.820 0.134 0.000 1.877 27 A HA -0.216 4.178 4.320 0.123 0.000 0.216 27 A C 2.154 179.745 177.584 0.011 0.000 1.186 27 A CA 1.757 53.850 52.037 0.093 0.000 0.620 27 A CB -0.512 18.582 19.000 0.156 0.000 0.822 27 A HN 0.342 nan 8.150 nan 0.000 0.443 28 K N -0.623 119.706 120.400 -0.118 0.000 2.044 28 K HA -0.211 4.183 4.320 0.123 0.000 0.210 28 K C 2.100 178.616 176.600 -0.140 0.000 1.049 28 K CA 2.078 58.215 56.287 -0.250 0.000 0.927 28 K CB -0.375 31.869 32.500 -0.427 0.000 0.713 28 K HN 0.815 nan 8.250 nan 0.000 0.443 29 M N -1.618 117.897 119.600 -0.142 0.000 2.595 29 M HA 0.185 4.739 4.480 0.123 0.000 0.248 29 M C 0.753 176.993 176.300 -0.099 0.000 1.119 29 M CA 1.347 56.563 55.300 -0.141 0.000 1.079 29 M CB 0.362 32.829 32.600 -0.222 0.000 1.472 29 M HN 0.165 nan 8.290 nan 0.000 0.501 30 G N 0.606 109.370 108.800 -0.059 0.000 2.198 30 G HA2 -0.206 3.828 3.960 0.123 0.000 0.257 30 G HA3 -0.206 3.828 3.960 0.123 0.000 0.257 30 G C 0.445 175.334 174.900 -0.017 0.000 1.042 30 G CA 0.049 45.135 45.100 -0.025 0.000 0.791 30 G HN 0.790 nan 8.290 nan 0.000 0.502 31 G N -1.292 107.497 108.800 -0.017 0.000 3.453 31 G HA2 0.737 4.771 3.960 0.123 0.000 0.263 31 G HA3 0.737 4.771 3.960 0.123 0.000 0.263 31 G C 0.405 175.421 174.900 0.192 0.000 1.060 31 G CA 1.082 46.186 45.100 0.007 0.000 0.793 31 G HN 1.588 nan 8.290 nan 0.000 0.532 32 A N -0.206 122.715 122.820 0.169 0.000 2.430 32 A HA 0.776 5.169 4.320 0.123 0.000 0.300 32 A C 0.556 178.186 177.584 0.078 0.000 1.124 32 A CA -0.660 51.464 52.037 0.145 0.000 0.766 32 A CB 1.447 20.537 19.000 0.150 0.000 1.328 32 A HN 0.059 nan 8.150 nan 0.000 0.424 33 K N -0.756 119.675 120.400 0.053 0.000 2.354 33 K HA 0.330 4.724 4.320 0.123 0.000 0.194 33 K C -0.898 175.723 176.600 0.035 0.000 1.038 33 K CA 0.347 56.654 56.287 0.035 0.000 1.052 33 K CB 0.484 32.995 32.500 0.018 0.000 0.861 33 K HN 0.453 nan 8.250 nan 0.000 0.535 34 L N 0.859 122.107 121.223 0.041 0.000 2.592 34 L HA 0.370 4.784 4.340 0.123 0.000 0.258 34 L C -2.034 174.877 176.870 0.069 0.000 0.926 34 L CA -0.654 54.219 54.840 0.056 0.000 0.885 34 L CB 1.696 43.778 42.059 0.038 0.000 1.380 34 L HN -0.171 nan 8.230 nan 0.000 0.415 35 I N 5.330 125.959 120.570 0.098 0.000 2.404 35 I HA 0.484 4.728 4.170 0.123 0.000 0.293 35 I C -0.232 175.979 176.117 0.157 0.000 0.992 35 I CA -0.472 60.893 61.300 0.108 0.000 1.149 35 I CB 1.479 39.544 38.000 0.108 0.000 1.315 35 I HN 0.530 nan 8.210 nan 0.000 0.446 36 I N 6.097 126.765 120.570 0.164 0.000 2.433 36 I HA 0.469 4.712 4.170 0.123 0.000 0.292 36 I C -0.248 175.982 176.117 0.189 0.000 1.001 36 I CA -0.947 60.505 61.300 0.252 0.000 1.119 36 I CB 2.161 40.352 38.000 0.318 0.000 1.289 36 I HN 0.378 nan 8.210 nan 0.000 0.438 37 V N 3.071 123.091 119.914 0.177 0.000 2.680 37 V HA 0.871 5.065 4.120 0.123 0.000 0.309 37 V C 0.210 176.397 176.094 0.155 0.000 1.052 37 V CA -0.724 61.656 62.300 0.133 0.000 0.908 37 V CB 1.458 33.333 31.823 0.087 0.000 1.001 37 V HN 0.785 nan 8.190 nan 0.000 0.431 38 A N 4.471 127.393 122.820 0.169 0.000 2.406 38 A HA 0.458 4.852 4.320 0.123 0.000 0.243 38 A C 1.372 178.996 177.584 0.066 0.000 1.082 38 A CA 0.205 52.362 52.037 0.200 0.000 0.786 38 A CB 0.175 19.295 19.000 0.201 0.000 1.029 38 A HN 1.241 nan 8.150 nan 0.000 0.495 39 R N 0.948 121.439 120.500 -0.014 0.000 2.152 39 R HA -0.134 4.280 4.340 0.123 0.000 0.232 39 R C 0.605 176.888 176.300 -0.028 0.000 1.117 39 R CA 1.758 57.818 56.100 -0.067 0.000 0.981 39 R CB -0.311 29.905 30.300 -0.140 0.000 0.870 39 R HN 0.741 nan 8.270 nan 0.000 0.451 40 N N 1.121 119.821 118.700 -0.001 0.000 2.251 40 N HA 0.102 4.916 4.740 0.123 0.000 0.217 40 N C -0.316 175.209 175.510 0.026 0.000 1.124 40 N CA 0.197 53.251 53.050 0.008 0.000 0.843 40 N CB 0.509 39.002 38.487 0.009 0.000 1.024 40 N HN 0.307 nan 8.380 nan 0.000 0.501 41 A N 1.276 124.118 122.820 0.036 0.000 2.561 41 A HA 0.028 4.422 4.320 0.123 0.000 0.234 41 A C 0.616 178.219 177.584 0.031 0.000 1.055 41 A CA -0.323 51.741 52.037 0.044 0.000 0.756 41 A CB -0.023 19.009 19.000 0.054 0.000 0.986 41 A HN 0.498 nan 8.150 nan 0.000 0.505 42 R N 2.778 123.298 120.500 0.034 0.000 2.537 42 R HA 0.038 4.452 4.340 0.123 0.000 0.281 42 R C -1.638 174.676 176.300 0.023 0.000 0.988 42 R CA -0.822 55.294 56.100 0.026 0.000 1.077 42 R CB 0.291 30.609 30.300 0.029 0.000 0.932 42 R HN 0.494 nan 8.270 nan 0.000 0.409 43 P HA -0.252 nan 4.420 nan 0.000 0.216 43 P C 0.434 177.742 177.300 0.013 0.000 1.157 43 P CA 1.693 64.799 63.100 0.009 0.000 0.880 43 P CB 0.050 31.751 31.700 0.002 0.000 0.791 44 D N -0.694 119.714 120.400 0.015 0.000 2.178 44 D HA -0.126 4.588 4.640 0.123 0.000 0.202 44 D C 1.964 178.285 176.300 0.034 0.000 0.974 44 D CA 1.007 55.016 54.000 0.015 0.000 0.841 44 D CB -0.916 39.892 40.800 0.014 0.000 0.953 44 D HN 0.227 nan 8.370 nan 0.000 0.478 45 I N 0.767 121.364 120.570 0.045 0.000 2.202 45 I HA -0.215 4.029 4.170 0.123 0.000 0.242 45 I C 2.640 178.799 176.117 0.070 0.000 1.091 45 I CA 0.913 62.253 61.300 0.068 0.000 1.368 45 I CB -0.141 37.898 38.000 0.065 0.000 1.058 45 I HN -0.119 nan 8.210 nan 0.000 0.410 46 K N 0.721 121.152 120.400 0.051 0.000 2.044 46 K HA -0.240 4.154 4.320 0.123 0.000 0.210 46 K C 2.022 178.650 176.600 0.047 0.000 1.049 46 K CA 1.781 58.097 56.287 0.047 0.000 0.927 46 K CB -0.208 32.308 32.500 0.027 0.000 0.713 46 K HN 0.384 nan 8.250 nan 0.000 0.443 47 E N 0.580 120.798 120.200 0.030 0.000 2.072 47 E HA -0.176 4.248 4.350 0.123 0.000 0.191 47 E C 1.738 178.351 176.600 0.022 0.000 0.985 47 E CA 1.125 57.536 56.400 0.017 0.000 0.801 47 E CB -0.009 29.684 29.700 -0.011 0.000 0.750 47 E HN 0.260 nan 8.360 nan 0.000 0.452 48 D N 0.791 121.210 120.400 0.032 0.000 2.097 48 D HA -0.138 4.576 4.640 0.123 0.000 0.195 48 D C 1.998 178.378 176.300 0.132 0.000 0.989 48 D CA 0.834 54.858 54.000 0.040 0.000 0.827 48 D CB -0.240 40.661 40.800 0.168 0.000 0.966 48 D HN 0.149 nan 8.370 nan 0.000 0.456 49 I N 1.062 121.733 120.570 0.169 0.000 2.127 49 I HA -0.276 3.968 4.170 0.123 0.000 0.241 49 I C 2.251 178.444 176.117 0.127 0.000 1.075 49 I CA 1.300 62.709 61.300 0.181 0.000 1.334 49 I CB -0.233 37.849 38.000 0.136 0.000 1.040 49 I HN 0.023 nan 8.210 nan 0.000 0.405 50 E N -0.256 119.996 120.200 0.087 0.000 2.118 50 E HA -0.289 4.135 4.350 0.123 0.000 0.195 50 E C 2.022 178.650 176.600 0.046 0.000 0.992 50 E CA 1.643 58.081 56.400 0.063 0.000 0.804 50 E CB -0.251 29.480 29.700 0.052 0.000 0.741 50 E HN 0.524 nan 8.360 nan 0.000 0.458 51 Y N 0.214 120.456 120.300 -0.097 0.000 2.109 51 Y HA -0.267 4.354 4.550 0.118 0.000 0.285 51 Y C 1.838 177.655 175.900 -0.138 0.000 1.131 51 Y CA 1.515 59.506 58.100 -0.181 0.000 1.121 51 Y CB -0.514 37.733 38.460 -0.354 0.000 0.987 51 Y HN -0.005 nan 8.280 nan 0.000 0.495 52 Y N 0.194 120.384 120.300 -0.182 0.000 2.224 52 Y HA -0.116 4.495 4.550 0.102 0.000 0.289 52 Y C 2.709 178.501 175.900 -0.181 0.000 1.146 52 Y CA 1.044 58.992 58.100 -0.254 0.000 1.182 52 Y CB -1.296 37.150 38.460 -0.023 0.000 0.983 52 Y HN 0.277 nan 8.280 nan 0.000 0.524 53 A N 0.118 122.969 122.820 0.051 0.000 1.898 53 A HA -0.201 4.192 4.320 0.123 0.000 0.216 53 A C 2.350 179.918 177.584 -0.026 0.000 1.181 53 A CA 1.660 53.717 52.037 0.034 0.000 0.620 53 A CB -0.694 18.342 19.000 0.060 0.000 0.819 53 A HN 0.408 nan 8.150 nan 0.000 0.442 54 R N -0.216 120.240 120.500 -0.073 0.000 2.096 54 R HA -0.070 4.344 4.340 0.123 0.000 0.235 54 R C 1.870 178.098 176.300 -0.120 0.000 1.127 54 R CA 1.390 57.441 56.100 -0.081 0.000 0.968 54 R CB -0.426 29.833 30.300 -0.068 0.000 0.861 54 R HN 0.538 nan 8.270 nan 0.000 0.440 55 L N 0.287 121.375 121.223 -0.225 0.000 2.079 55 L HA -0.155 4.258 4.340 0.123 0.000 0.210 55 L C 2.140 178.965 176.870 -0.075 0.000 1.081 55 L CA 1.769 56.503 54.840 -0.176 0.000 0.752 55 L CB -0.289 41.634 42.059 -0.227 0.000 0.896 55 L HN 0.352 nan 8.230 nan 0.000 0.433 56 S N -1.748 113.921 115.700 -0.050 0.000 2.524 56 S HA 0.266 4.810 4.470 0.123 0.000 0.215 56 S C 1.358 175.953 174.600 -0.009 0.000 0.986 56 S CA 0.262 58.450 58.200 -0.020 0.000 0.911 56 S CB 0.919 64.115 63.200 -0.007 0.000 0.805 56 S HN 0.474 nan 8.310 nan 0.000 0.501 57 G N 1.522 110.316 108.800 -0.010 0.000 2.160 57 G HA2 -0.215 3.819 3.960 0.123 0.000 0.244 57 G HA3 -0.215 3.819 3.960 0.123 0.000 0.244 57 G C -0.166 174.743 174.900 0.015 0.000 1.022 57 G CA 0.046 45.147 45.100 0.002 0.000 0.741 57 G HN 0.579 nan 8.290 nan 0.000 0.508 58 I N 2.245 122.828 120.570 0.021 0.000 2.331 58 I HA 0.312 4.555 4.170 0.123 0.000 0.292 58 I C -1.432 174.714 176.117 0.047 0.000 0.998 58 I CA -2.397 58.925 61.300 0.037 0.000 1.267 58 I CB 1.451 39.480 38.000 0.048 0.000 1.386 58 I HN -0.054 nan 8.210 nan 0.000 0.476 59 P HA 0.158 nan 4.420 nan 0.000 0.274 59 P C -0.832 176.526 177.300 0.097 0.000 1.231 59 P CA -0.154 62.989 63.100 0.072 0.000 0.790 59 P CB 1.332 33.077 31.700 0.075 0.000 0.951 60 V N 3.328 123.308 119.914 0.111 0.000 2.540 60 V HA 0.311 4.505 4.120 0.123 0.000 0.302 60 V C -0.754 175.449 176.094 0.182 0.000 1.035 60 V CA -0.608 61.771 62.300 0.133 0.000 0.873 60 V CB 1.498 33.377 31.823 0.094 0.000 0.992 60 V HN 0.510 nan 8.190 nan 0.000 0.428 61 Y N 3.134 123.482 120.300 0.080 0.000 2.341 61 Y HA 0.537 5.136 4.550 0.081 0.000 0.338 61 Y C 0.039 175.993 175.900 0.090 0.000 0.965 61 Y CA -0.560 57.593 58.100 0.089 0.000 1.108 61 Y CB 1.641 40.178 38.460 0.129 0.000 1.180 61 Y HN 0.744 nan 8.280 nan 0.000 0.458 62 E N 7.315 127.215 120.200 -0.500 0.000 2.130 62 E HA 0.151 4.574 4.350 0.123 0.000 0.284 62 E C -1.187 175.063 176.600 -0.584 0.000 1.018 62 E CA -0.685 55.501 56.400 -0.357 0.000 0.817 62 E CB 0.487 30.035 29.700 -0.253 0.000 1.078 62 E HN 0.682 nan 8.360 nan 0.000 0.396 63 F N 4.441 124.166 119.950 -0.374 0.000 2.529 63 F HA 0.006 4.595 4.527 0.103 0.000 0.365 63 F C 1.443 177.063 175.800 -0.299 0.000 1.102 63 F CA 0.121 57.891 58.000 -0.382 0.000 1.271 63 F CB 0.808 39.676 39.000 -0.221 0.000 1.120 63 F HN 0.629 nan 8.300 nan 0.000 0.579 64 E N 3.432 123.088 120.200 -0.907 0.000 2.418 64 E HA 0.111 4.535 4.350 0.123 0.000 0.197 64 E C 0.829 176.926 176.600 -0.839 0.000 1.026 64 E CA 0.442 56.413 56.400 -0.715 0.000 0.862 64 E CB -0.004 29.409 29.700 -0.479 0.000 0.799 64 E HN 0.678 nan 8.360 nan 0.000 0.518 65 G N 0.943 108.788 108.800 -1.591 0.000 2.552 65 G HA2 0.362 4.396 3.960 0.123 0.000 0.318 65 G HA3 0.362 4.396 3.960 0.123 0.000 0.318 65 G C -0.113 174.608 174.900 -0.299 0.000 1.240 65 G CA -0.093 44.496 45.100 -0.852 0.000 1.002 65 G HN 0.196 nan 8.290 nan 0.000 0.493 66 T N -2.623 111.913 114.554 -0.031 0.000 2.754 66 T HA 0.287 4.710 4.350 0.123 0.000 0.286 66 T C 1.927 176.743 174.700 0.194 0.000 0.997 66 T CA 0.615 62.755 62.100 0.066 0.000 0.982 66 T CB 1.089 69.984 68.868 0.044 0.000 1.027 66 T HN 0.933 nan 8.240 nan 0.000 0.529 67 S N -0.013 115.771 115.700 0.140 0.000 2.419 67 S HA -0.122 4.422 4.470 0.123 0.000 0.235 67 S C 1.924 176.592 174.600 0.113 0.000 1.019 67 S CA 1.105 59.386 58.200 0.136 0.000 0.982 67 S CB -1.078 62.183 63.200 0.101 0.000 0.789 67 S HN 0.558 nan 8.310 nan 0.000 0.490 68 V N 2.354 122.326 119.914 0.098 0.000 2.307 68 V HA -0.162 4.032 4.120 0.123 0.000 0.245 68 V C 2.755 178.904 176.094 0.091 0.000 1.045 68 V CA 2.195 64.540 62.300 0.075 0.000 1.024 68 V CB -0.839 31.020 31.823 0.060 0.000 0.651 68 V HN 0.563 nan 8.190 nan 0.000 0.449 69 E N -0.158 120.133 120.200 0.152 0.000 2.072 69 E HA -0.227 4.197 4.350 0.123 0.000 0.191 69 E C 2.120 178.839 176.600 0.197 0.000 0.985 69 E CA 1.177 57.702 56.400 0.209 0.000 0.801 69 E CB -0.238 29.650 29.700 0.314 0.000 0.750 69 E HN 0.367 nan 8.360 nan 0.000 0.452 70 L N 0.963 122.317 121.223 0.219 0.000 2.046 70 L HA -0.048 4.366 4.340 0.123 0.000 0.208 70 L C 2.208 179.047 176.870 -0.052 0.000 1.077 70 L CA 2.162 56.981 54.840 -0.033 0.000 0.747 70 L CB -1.017 41.053 42.059 0.017 0.000 0.896 70 L HN 0.112 nan 8.230 nan 0.000 0.432 71 G N -1.956 106.832 108.800 -0.020 0.000 2.446 71 G HA2 -0.278 3.756 3.960 0.123 0.000 0.217 71 G HA3 -0.278 3.756 3.960 0.123 0.000 0.217 71 G C 1.470 176.301 174.900 -0.115 0.000 1.168 71 G CA 1.264 46.301 45.100 -0.105 0.000 0.771 71 G HN 0.422 nan 8.290 nan 0.000 0.551 72 T N 1.301 115.823 114.554 -0.052 0.000 2.746 72 T HA -0.020 4.404 4.350 0.123 0.000 0.267 72 T C 2.425 177.103 174.700 -0.037 0.000 1.039 72 T CA 0.837 62.914 62.100 -0.037 0.000 1.142 72 T CB -0.206 68.666 68.868 0.007 0.000 0.866 72 T HN 0.144 nan 8.240 nan 0.000 0.444 73 L N 0.361 121.566 121.223 -0.030 0.000 2.079 73 L HA -0.031 4.383 4.340 0.123 0.000 0.210 73 L C 1.977 178.794 176.870 -0.088 0.000 1.081 73 L CA 1.142 55.955 54.840 -0.046 0.000 0.752 73 L CB -0.452 41.569 42.059 -0.063 0.000 0.896 73 L HN 0.273 nan 8.230 nan 0.000 0.433 74 L N -0.441 120.716 121.223 -0.109 0.000 2.612 74 L HA 0.141 4.555 4.340 0.123 0.000 0.230 74 L C 1.354 178.160 176.870 -0.106 0.000 1.140 74 L CA 0.434 55.203 54.840 -0.119 0.000 0.896 74 L CB -0.331 41.655 42.059 -0.122 0.000 1.065 74 L HN 0.447 nan 8.230 nan 0.000 0.447 75 G N 0.020 108.764 108.800 -0.094 0.000 2.143 75 G HA2 -0.234 3.799 3.960 0.123 0.000 0.248 75 G HA3 -0.234 3.799 3.960 0.123 0.000 0.248 75 G C 0.146 174.984 174.900 -0.102 0.000 0.991 75 G CA -0.268 44.784 45.100 -0.079 0.000 0.689 75 G HN 0.192 nan 8.290 nan 0.000 0.522 76 R N -0.110 120.284 120.500 -0.176 0.000 2.532 76 R HA 0.475 4.889 4.340 0.123 0.000 0.295 76 R C -1.771 174.366 176.300 -0.271 0.000 0.968 76 R CA -2.245 53.669 56.100 -0.308 0.000 0.916 76 R CB 1.496 31.372 30.300 -0.706 0.000 1.124 76 R HN 0.131 nan 8.270 nan 0.000 0.463 77 P HA 0.062 nan 4.420 nan 0.000 0.255 77 P C -0.881 176.422 177.300 0.005 0.000 1.357 77 P CA 0.187 63.256 63.100 -0.052 0.000 0.839 77 P CB 0.068 31.778 31.700 0.018 0.000 1.356 78 H N -3.098 115.979 119.070 0.012 0.000 2.907 78 H HA 0.563 5.191 4.556 0.119 0.000 0.361 78 H C -0.128 175.212 175.328 0.021 0.000 1.194 78 H CA -0.884 55.173 56.048 0.015 0.000 1.152 78 H CB -0.040 29.729 29.762 0.011 0.000 1.867 78 H HN -0.262 nan 8.280 nan 0.000 0.561 79 T N -0.364 114.313 114.554 0.204 0.000 2.926 79 T HA 0.419 4.842 4.350 0.123 0.000 0.307 79 T C -0.086 174.744 174.700 0.216 0.000 1.059 79 T CA -0.617 61.571 62.100 0.147 0.000 1.122 79 T CB 0.469 69.408 68.868 0.118 0.000 0.972 79 T HN 0.436 nan 8.240 nan 0.000 0.545 80 V N 3.273 123.258 119.914 0.118 0.000 2.447 80 V HA 0.360 4.554 4.120 0.123 0.000 0.292 80 V C 0.937 177.089 176.094 0.097 0.000 1.021 80 V CA -0.328 62.038 62.300 0.110 0.000 0.850 80 V CB 1.575 33.431 31.823 0.055 0.000 1.005 80 V HN 1.166 nan 8.190 nan 0.000 0.426 81 S N 2.813 118.570 115.700 0.095 0.000 2.517 81 S HA 0.615 5.158 4.470 0.123 0.000 0.214 81 S C 0.540 175.198 174.600 0.096 0.000 0.991 81 S CA 0.408 58.666 58.200 0.096 0.000 0.906 81 S CB 0.597 63.845 63.200 0.080 0.000 0.789 81 S HN 1.315 nan 8.310 nan 0.000 0.513 82 A N 0.575 123.446 122.820 0.084 0.000 2.612 82 A HA 0.726 5.120 4.320 0.123 0.000 0.293 82 A C -1.527 176.090 177.584 0.055 0.000 1.075 82 A CA -0.955 51.131 52.037 0.082 0.000 0.680 82 A CB 0.993 20.041 19.000 0.080 0.000 1.279 82 A HN 1.000 nan 8.150 nan 0.000 0.411 83 L N -2.063 119.189 121.223 0.048 0.000 2.540 83 L HA 1.041 5.455 4.340 0.123 0.000 0.256 83 L C -0.469 176.400 176.870 -0.001 0.000 1.001 83 L CA -0.596 54.245 54.840 0.001 0.000 0.843 83 L CB 1.770 43.818 42.059 -0.020 0.000 1.436 83 L HN 1.628 nan 8.230 nan 0.000 0.410 84 A N 1.205 123.988 122.820 -0.061 0.000 2.343 84 A HA 0.805 5.199 4.320 0.123 0.000 0.316 84 A C -0.807 176.723 177.584 -0.090 0.000 1.104 84 A CA -0.734 51.270 52.037 -0.055 0.000 0.768 84 A CB 1.690 20.647 19.000 -0.071 0.000 1.213 84 A HN 0.681 nan 8.150 nan 0.000 0.456 85 V N 4.183 124.068 119.914 -0.047 0.000 2.389 85 V HA 0.112 4.306 4.120 0.123 0.000 0.264 85 V C 1.104 177.179 176.094 -0.030 0.000 1.049 85 V CA 0.000 62.265 62.300 -0.059 0.000 0.932 85 V CB 0.765 32.555 31.823 -0.056 0.000 1.011 85 V HN 0.756 nan 8.190 nan 0.000 0.475 86 V N 2.918 122.808 119.914 -0.041 0.000 2.426 86 V HA 0.068 4.262 4.120 0.123 0.000 0.242 86 V C 0.649 176.749 176.094 0.010 0.000 1.036 86 V CA 1.274 63.585 62.300 0.017 0.000 1.044 86 V CB 0.006 31.845 31.823 0.026 0.000 0.688 86 V HN 0.963 nan 8.190 nan 0.000 0.462 87 D N -0.173 120.216 120.400 -0.018 0.000 2.696 87 D HA 0.274 4.988 4.640 0.123 0.000 0.251 87 D C -2.159 174.114 176.300 -0.046 0.000 1.188 87 D CA -2.220 51.766 54.000 -0.023 0.000 0.876 87 D CB 2.379 43.167 40.800 -0.019 0.000 1.334 87 D HN 0.021 nan 8.370 nan 0.000 0.540 88 P HA 0.118 nan 4.420 nan 0.000 0.237 88 P C 0.983 178.237 177.300 -0.077 0.000 1.178 88 P CA 0.866 63.924 63.100 -0.069 0.000 0.766 88 P CB 0.197 31.863 31.700 -0.057 0.000 0.876 89 G N 1.272 110.036 108.800 -0.059 0.000 2.583 89 G HA2 -0.336 3.698 3.960 0.123 0.000 0.292 89 G HA3 -0.336 3.698 3.960 0.123 0.000 0.292 89 G C 1.018 175.886 174.900 -0.054 0.000 1.203 89 G CA 0.493 45.558 45.100 -0.058 0.000 0.987 89 G HN 0.424 nan 8.290 nan 0.000 0.554 90 A N 0.074 122.858 122.820 -0.060 0.000 2.278 90 A HA 0.624 5.018 4.320 0.123 0.000 0.212 90 A C 1.539 179.091 177.584 -0.053 0.000 1.213 90 A CA 1.708 53.718 52.037 -0.045 0.000 0.840 90 A CB -0.599 18.381 19.000 -0.034 0.000 0.866 90 A HN 2.225 nan 8.150 nan 0.000 0.489 91 S N -0.744 114.905 115.700 -0.085 0.000 2.652 91 S HA 0.409 4.953 4.470 0.123 0.000 0.270 91 S C 0.494 175.054 174.600 -0.066 0.000 1.243 91 S CA -0.627 57.510 58.200 -0.104 0.000 0.999 91 S CB 0.765 63.857 63.200 -0.179 0.000 0.973 91 S HN 0.391 nan 8.310 nan 0.000 0.544 92 R N 0.405 120.874 120.500 -0.052 0.000 2.426 92 R HA 0.238 4.652 4.340 0.123 0.000 0.263 92 R C 1.025 177.290 176.300 -0.058 0.000 0.961 92 R CA -0.154 55.927 56.100 -0.031 0.000 1.086 92 R CB -0.485 29.818 30.300 0.006 0.000 1.186 92 R HN 0.643 nan 8.270 nan 0.000 0.537 93 I N 1.221 121.731 120.570 -0.100 0.000 2.335 93 I HA -0.241 4.003 4.170 0.123 0.000 0.251 93 I C 1.628 177.684 176.117 -0.102 0.000 1.129 93 I CA 1.508 62.726 61.300 -0.136 0.000 1.402 93 I CB 0.061 37.947 38.000 -0.190 0.000 1.069 93 I HN 0.189 nan 8.210 nan 0.000 0.424 94 L N -0.066 121.117 121.223 -0.066 0.000 2.465 94 L HA -0.047 4.367 4.340 0.123 0.000 0.224 94 L C 2.491 179.345 176.870 -0.026 0.000 1.145 94 L CA 0.721 55.538 54.840 -0.039 0.000 0.834 94 L CB -0.902 41.143 42.059 -0.023 0.000 0.944 94 L HN 0.266 nan 8.230 nan 0.000 0.451 95 A N 0.499 123.301 122.820 -0.030 0.000 2.070 95 A HA -0.133 4.261 4.320 0.123 0.000 0.220 95 A C 2.187 179.763 177.584 -0.013 0.000 1.159 95 A CA 1.130 53.160 52.037 -0.013 0.000 0.656 95 A CB -0.495 18.501 19.000 -0.007 0.000 0.800 95 A HN 0.425 nan 8.150 nan 0.000 0.453 96 L N -0.923 120.265 121.223 -0.059 0.000 2.362 96 L HA -0.079 4.335 4.340 0.123 0.000 0.219 96 L C 2.484 179.373 176.870 0.033 0.000 1.134 96 L CA 0.783 55.566 54.840 -0.095 0.000 0.807 96 L CB -0.678 41.130 42.059 -0.418 0.000 0.927 96 L HN 0.490 nan 8.230 nan 0.000 0.447 97 G N -0.190 108.631 108.800 0.036 0.000 2.679 97 G HA2 0.297 4.331 3.960 0.123 0.000 0.212 97 G HA3 0.297 4.331 3.960 0.123 0.000 0.212 97 G C 0.882 175.823 174.900 0.069 0.000 1.137 97 G CA 0.517 45.662 45.100 0.075 0.000 0.787 97 G HN 0.535 nan 8.290 nan 0.000 0.534 98 G N -2.039 106.795 108.800 0.057 0.000 2.707 98 G HA2 0.525 4.559 3.960 0.123 0.000 0.686 98 G HA3 0.525 4.559 3.960 0.123 0.000 0.686 98 G C -0.428 174.495 174.900 0.037 0.000 1.315 98 G CA 0.054 45.186 45.100 0.053 0.000 0.832 98 G HN 1.592 nan 8.290 nan 0.000 0.573 99 K N 0.000 120.420 120.400 0.033 0.000 2.780 99 K HA 0.000 4.394 4.320 0.123 0.000 0.191 99 K CA 0.000 nan 56.287 nan 0.000 0.838 99 K CB 0.000 nan 32.500 nan 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543