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 3fom_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.349 176.300 0.081 0.000 1.140 0 M CA 0.000 55.342 55.300 0.070 0.000 0.988 0 M CB 0.000 32.655 32.600 0.091 0.000 1.302 1 I N 4.614 125.228 120.570 0.073 0.000 2.421 1 I HA 0.174 4.351 4.170 0.011 0.000 0.291 1 I C 0.246 176.471 176.117 0.180 0.000 1.089 1 I CA 0.171 61.522 61.300 0.084 0.000 1.354 1 I CB 0.357 38.378 38.000 0.035 0.000 1.413 1 I HN 0.707 nan 8.210 nan 0.000 0.513 2 Q N 6.254 126.166 119.800 0.188 0.000 2.235 2 Q HA 0.474 4.821 4.340 0.011 0.000 0.250 2 Q C -0.594 175.553 176.000 0.245 0.000 0.909 2 Q CA -0.650 55.312 55.803 0.264 0.000 0.910 2 Q CB 2.083 30.933 28.738 0.188 0.000 1.223 2 Q HN 0.468 nan 8.270 nan 0.000 0.432 3 K N 1.008 121.601 120.400 0.322 0.000 2.316 3 K HA 0.420 4.747 4.320 0.011 0.000 0.251 3 K C -0.927 175.832 176.600 0.265 0.000 0.934 3 K CA -0.659 55.775 56.287 0.246 0.000 0.802 3 K CB 1.995 34.624 32.500 0.215 0.000 1.171 3 K HN 0.405 nan 8.250 nan 0.000 0.426 4 T N 4.525 119.188 114.554 0.183 0.000 2.780 4 T HA 0.201 4.558 4.350 0.011 0.000 0.294 4 T C -2.249 172.504 174.700 0.087 0.000 0.949 4 T CA -1.357 60.829 62.100 0.142 0.000 1.074 4 T CB 0.557 69.491 68.868 0.110 0.000 0.910 4 T HN 0.359 nan 8.240 nan 0.000 0.501 5 P HA 0.062 nan 4.420 nan 0.000 0.267 5 P C -0.658 176.662 177.300 0.034 0.000 1.200 5 P CA -0.357 62.757 63.100 0.023 0.000 0.772 5 P CB 0.656 32.217 31.700 -0.232 0.000 0.855 6 Q N 1.899 121.732 119.800 0.054 0.000 2.274 6 Q HA 0.585 4.931 4.340 0.011 0.000 0.260 6 Q C -0.065 175.942 176.000 0.012 0.000 0.974 6 Q CA -0.585 55.234 55.803 0.027 0.000 0.876 6 Q CB 1.901 30.650 28.738 0.018 0.000 1.297 6 Q HN 0.463 nan 8.270 nan 0.000 0.446 7 I N 1.398 121.987 120.570 0.032 0.000 2.533 7 I HA 0.331 4.508 4.170 0.011 0.000 0.290 7 I C -0.378 175.807 176.117 0.113 0.000 1.056 7 I CA -0.579 60.755 61.300 0.057 0.000 1.057 7 I CB 2.092 40.115 38.000 0.040 0.000 1.240 7 I HN 0.281 nan 8.210 nan 0.000 0.423 8 Q N 4.654 124.576 119.800 0.204 0.000 2.337 8 Q HA 0.664 5.011 4.340 0.011 0.000 0.270 8 Q C -1.471 174.784 176.000 0.424 0.000 1.043 8 Q CA -0.834 55.149 55.803 0.300 0.000 0.794 8 Q CB 3.588 32.504 28.738 0.298 0.000 1.281 8 Q HN 0.401 nan 8.270 nan 0.000 0.446 9 V N 3.480 123.625 119.914 0.385 0.000 2.495 9 V HA 0.671 4.798 4.120 0.011 0.000 0.298 9 V C -1.075 175.300 176.094 0.468 0.000 1.031 9 V CA -0.695 61.773 62.300 0.281 0.000 0.871 9 V CB 0.663 32.609 31.823 0.205 0.000 0.988 9 V HN 0.778 nan 8.190 nan 0.000 0.432 10 Y N 1.431 121.821 120.300 0.150 0.000 2.732 10 Y HA 0.686 5.243 4.550 0.011 0.000 0.342 10 Y C -0.393 175.504 175.900 -0.005 0.000 1.203 10 Y CA -1.103 57.139 58.100 0.238 0.000 1.092 10 Y CB 0.719 39.282 38.460 0.171 0.000 1.345 10 Y HN 0.609 nan 8.280 nan 0.000 0.458 11 S N 1.324 117.137 115.700 0.188 0.000 2.672 11 S HA 0.446 4.923 4.470 0.011 0.000 0.276 11 S C 0.775 175.402 174.600 0.045 0.000 1.207 11 S CA -0.312 57.881 58.200 -0.012 0.000 1.002 11 S CB 2.059 65.395 63.200 0.227 0.000 0.998 11 S HN 1.072 nan 8.310 nan 0.000 0.542 12 R N 0.456 120.905 120.500 -0.085 0.000 2.093 12 R HA 0.034 4.381 4.340 0.011 0.000 0.224 12 R C 0.118 176.216 176.300 -0.336 0.000 1.101 12 R CA 0.807 56.766 56.100 -0.235 0.000 0.979 12 R CB -0.123 29.943 30.300 -0.390 0.000 0.877 12 R HN 0.793 nan 8.270 nan 0.000 0.441 13 H N -0.152 118.970 119.070 0.087 0.000 2.710 13 H HA 0.353 4.916 4.556 0.012 0.000 0.361 13 H C -2.387 173.016 175.328 0.125 0.000 1.175 13 H CA -2.801 53.297 56.048 0.083 0.000 1.206 13 H CB 1.265 31.057 29.762 0.051 0.000 1.750 13 H HN 0.002 nan 8.280 nan 0.000 0.553 14 P HA 0.008 nan 4.420 nan 0.000 0.263 14 P C -2.298 175.125 177.300 0.205 0.000 1.195 14 P CA -0.733 62.485 63.100 0.196 0.000 0.762 14 P CB -0.163 31.618 31.700 0.136 0.000 0.799 15 P HA 0.100 nan 4.420 nan 0.000 0.271 15 P C -0.663 176.731 177.300 0.156 0.000 1.220 15 P CA 0.357 63.620 63.100 0.272 0.000 0.768 15 P CB 0.949 32.962 31.700 0.521 0.000 0.848 16 E N 2.475 122.722 120.200 0.079 0.000 2.255 16 E HA 0.199 4.556 4.350 0.011 0.000 0.256 16 E C -0.469 176.136 176.600 0.008 0.000 0.887 16 E CA -0.921 55.504 56.400 0.041 0.000 0.782 16 E CB 0.998 30.708 29.700 0.016 0.000 1.214 16 E HN 0.374 nan 8.360 nan 0.000 0.417 17 N N 1.106 119.825 118.700 0.032 0.000 2.219 17 N HA -0.062 4.685 4.740 0.011 0.000 0.263 17 N C 1.113 176.613 175.510 -0.015 0.000 1.269 17 N CA 1.624 54.685 53.050 0.019 0.000 0.831 17 N CB 0.588 39.099 38.487 0.041 0.000 1.059 17 N HN 0.933 nan 8.380 nan 0.000 0.475 18 G N 0.801 109.577 108.800 -0.040 0.000 2.162 18 G HA2 -0.321 3.646 3.960 0.011 0.000 0.260 18 G HA3 -0.321 3.646 3.960 0.011 0.000 0.260 18 G C 0.089 174.949 174.900 -0.067 0.000 0.976 18 G CA 0.376 45.450 45.100 -0.045 0.000 0.655 18 G HN 0.569 nan 8.290 nan 0.000 0.533 19 K N 1.006 121.347 120.400 -0.099 0.000 2.394 19 K HA 0.531 4.857 4.320 0.011 0.000 0.260 19 K C -2.451 174.060 176.600 -0.149 0.000 0.967 19 K CA -2.246 53.981 56.287 -0.100 0.000 0.855 19 K CB 1.983 34.439 32.500 -0.074 0.000 1.101 19 K HN -0.085 nan 8.250 nan 0.000 0.433 20 P HA -0.142 nan 4.420 nan 0.000 0.261 20 P C -0.819 176.426 177.300 -0.092 0.000 1.158 20 P CA 0.483 63.516 63.100 -0.111 0.000 0.758 20 P CB 0.445 32.111 31.700 -0.057 0.000 0.763 21 N N 2.343 120.990 118.700 -0.088 0.000 3.316 21 N HA 0.486 5.232 4.740 0.011 0.000 0.300 21 N C -1.627 174.003 175.510 0.201 0.000 1.567 21 N CA -0.442 52.651 53.050 0.072 0.000 0.821 21 N CB 1.381 39.864 38.487 -0.005 0.000 1.748 21 N HN -0.003 nan 8.380 nan 0.000 0.603 22 I N 1.962 122.669 120.570 0.229 0.000 2.545 22 I HA 0.410 4.587 4.170 0.011 0.000 0.292 22 I C -0.618 175.423 176.117 -0.127 0.000 1.040 22 I CA -0.638 60.721 61.300 0.099 0.000 1.068 22 I CB 1.479 39.486 38.000 0.012 0.000 1.251 22 I HN 0.426 nan 8.210 nan 0.000 0.424 23 L N 7.125 128.091 121.223 -0.427 0.000 2.307 23 L HA 0.528 4.875 4.340 0.011 0.000 0.284 23 L C -0.607 175.942 176.870 -0.535 0.000 1.023 23 L CA 0.002 54.322 54.840 -0.867 0.000 0.810 23 L CB 0.919 42.075 42.059 -1.506 0.000 1.231 23 L HN 0.435 nan 8.230 nan 0.000 0.423 24 N N 3.387 121.707 118.700 -0.633 0.000 2.362 24 N HA 0.354 5.101 4.740 0.011 0.000 0.298 24 N C -1.433 173.808 175.510 -0.447 0.000 1.048 24 N CA -0.328 52.389 53.050 -0.556 0.000 0.858 24 N CB 1.919 39.840 38.487 -0.942 0.000 1.218 24 N HN 0.616 nan 8.380 nan 0.000 0.488 25 c N 4.293 122.790 118.600 -0.173 0.000 2.264 25 c HA 0.392 4.969 4.570 0.011 0.000 0.322 25 c C -0.783 173.408 174.090 0.167 0.000 1.210 25 c CA -0.726 55.596 56.329 -0.013 0.000 1.539 25 c CB -1.636 40.860 42.510 -0.022 0.000 2.167 25 c HN 0.615 nan 8.230 nan 0.000 0.463 26 Y N 5.942 126.323 120.300 0.136 0.000 2.404 26 Y HA 0.621 5.177 4.550 0.011 0.000 0.344 26 Y C -0.488 175.524 175.900 0.185 0.000 0.970 26 Y CA -0.538 57.686 58.100 0.206 0.000 1.180 26 Y CB 1.020 39.684 38.460 0.340 0.000 1.138 26 Y HN 0.521 nan 8.280 nan 0.000 0.510 27 V N 6.546 126.476 119.914 0.026 0.000 2.448 27 V HA 0.620 4.747 4.120 0.011 0.000 0.295 27 V C -0.106 176.038 176.094 0.084 0.000 1.025 27 V CA -0.398 61.912 62.300 0.016 0.000 0.859 27 V CB 1.438 33.283 31.823 0.037 0.000 0.988 27 V HN 0.869 nan 8.190 nan 0.000 0.431 28 T N 0.816 115.399 114.554 0.050 0.000 2.838 28 T HA 0.551 4.908 4.350 0.011 0.000 0.292 28 T C -0.395 174.397 174.700 0.154 0.000 1.113 28 T CA -0.599 61.525 62.100 0.040 0.000 1.008 28 T CB 1.964 70.680 68.868 -0.253 0.000 1.259 28 T HN 0.428 nan 8.240 nan 0.000 0.520 29 Q N -0.455 119.375 119.800 0.050 0.000 2.494 29 Q HA -0.139 4.208 4.340 0.011 0.000 0.272 29 Q C -0.589 175.498 176.000 0.145 0.000 1.145 29 Q CA 0.802 56.643 55.803 0.062 0.000 0.943 29 Q CB -2.544 26.228 28.738 0.057 0.000 1.338 29 Q HN 0.807 nan 8.270 nan 0.000 0.492 30 F N -1.641 118.369 119.950 0.099 0.000 2.538 30 F HA 0.833 5.367 4.527 0.012 0.000 0.325 30 F C -0.082 175.907 175.800 0.314 0.000 1.066 30 F CA -1.391 56.635 58.000 0.044 0.000 0.946 30 F CB 1.569 40.366 39.000 -0.338 0.000 1.199 30 F HN 0.053 nan 8.300 nan 0.000 0.473 31 H N 1.358 120.699 119.070 0.451 0.000 3.086 31 H HA 0.477 5.039 4.556 0.010 0.000 0.353 31 H C -3.165 172.470 175.328 0.512 0.000 1.134 31 H CA -1.709 54.624 56.048 0.475 0.000 1.248 31 H CB 2.843 32.800 29.762 0.324 0.000 1.878 31 H HN 0.480 nan 8.280 nan 0.000 0.527 32 P HA 0.156 nan 4.420 nan 0.000 0.277 32 P C -2.222 175.036 177.300 -0.069 0.000 1.271 32 P CA -1.460 61.251 63.100 -0.648 0.000 0.795 32 P CB 0.651 32.080 31.700 -0.451 0.000 1.101 33 P HA -0.159 nan 4.420 nan 0.000 0.220 33 P C 0.756 178.041 177.300 -0.025 0.000 1.148 33 P CA 1.438 64.173 63.100 -0.608 0.000 0.803 33 P CB -0.415 30.568 31.700 -1.195 0.000 0.782 34 H N 0.787 119.801 119.070 -0.094 0.000 2.886 34 H HA 0.319 4.881 4.556 0.011 0.000 0.329 34 H C -0.362 174.977 175.328 0.018 0.000 1.044 34 H CA 0.406 56.422 56.048 -0.053 0.000 1.456 34 H CB 0.048 29.753 29.762 -0.095 0.000 1.464 34 H HN 0.022 nan 8.280 nan 0.000 0.573 35 I N 4.213 124.458 120.570 -0.542 0.000 2.842 35 I HA 0.155 4.332 4.170 0.011 0.000 0.297 35 I C -1.402 174.459 176.117 -0.427 0.000 1.380 35 I CA -0.558 60.516 61.300 -0.376 0.000 1.018 35 I CB 2.278 39.999 38.000 -0.465 0.000 1.311 35 I HN 0.624 nan 8.210 nan 0.000 0.439 36 E N 7.099 127.132 120.200 -0.278 0.000 2.155 36 E HA 0.555 4.912 4.350 0.011 0.000 0.264 36 E C -1.300 175.211 176.600 -0.149 0.000 0.886 36 E CA -0.468 55.816 56.400 -0.194 0.000 0.752 36 E CB 2.334 31.960 29.700 -0.123 0.000 1.133 36 E HN 0.360 nan 8.360 nan 0.000 0.414 37 I N 3.440 123.932 120.570 -0.130 0.000 2.406 37 I HA 0.206 4.383 4.170 0.011 0.000 0.290 37 I C -0.368 175.702 176.117 -0.079 0.000 0.999 37 I CA -0.714 60.524 61.300 -0.103 0.000 1.124 37 I CB 1.471 39.414 38.000 -0.095 0.000 1.289 37 I HN 0.435 nan 8.210 nan 0.000 0.441 38 Q N 6.372 126.130 119.800 -0.071 0.000 2.375 38 Q HA 0.695 5.042 4.340 0.011 0.000 0.271 38 Q C -1.449 174.514 176.000 -0.061 0.000 1.074 38 Q CA -1.012 54.755 55.803 -0.061 0.000 0.808 38 Q CB 2.856 31.563 28.738 -0.051 0.000 1.327 38 Q HN 0.531 nan 8.270 nan 0.000 0.441 39 M N 3.192 122.758 119.600 -0.055 0.000 2.264 39 M HA 0.463 4.950 4.480 0.011 0.000 0.352 39 M C -0.929 175.359 176.300 -0.021 0.000 1.173 39 M CA -0.536 54.735 55.300 -0.048 0.000 1.075 39 M CB 1.060 33.621 32.600 -0.065 0.000 1.621 39 M HN 0.547 nan 8.290 nan 0.000 0.457 40 L N 2.822 124.041 121.223 -0.008 0.000 2.346 40 L HA 0.572 4.919 4.340 0.011 0.000 0.276 40 L C -0.325 176.555 176.870 0.018 0.000 1.006 40 L CA -0.699 54.138 54.840 -0.006 0.000 0.817 40 L CB 1.996 44.031 42.059 -0.041 0.000 1.272 40 L HN 0.634 nan 8.230 nan 0.000 0.421 41 K N 3.169 123.554 120.400 -0.025 0.000 2.358 41 K HA 0.307 4.634 4.320 0.011 0.000 0.260 41 K C -0.198 176.310 176.600 -0.154 0.000 0.956 41 K CA -0.432 55.749 56.287 -0.176 0.000 0.834 41 K CB 0.693 33.153 32.500 -0.066 0.000 1.102 41 K HN 0.626 nan 8.250 nan 0.000 0.431 42 N N 3.093 121.671 118.700 -0.203 0.000 2.708 42 N HA -0.222 4.525 4.740 0.011 0.000 0.251 42 N C 0.530 176.027 175.510 -0.021 0.000 1.123 42 N CA 1.621 54.618 53.050 -0.088 0.000 0.739 42 N CB -1.291 37.151 38.487 -0.075 0.000 1.113 42 N HN 1.081 nan 8.380 nan 0.000 0.561 43 G N -0.974 107.821 108.800 -0.008 0.000 2.195 43 G HA2 -0.317 3.650 3.960 0.011 0.000 0.224 43 G HA3 -0.317 3.650 3.960 0.011 0.000 0.224 43 G C -0.090 174.808 174.900 -0.005 0.000 0.990 43 G CA 0.535 45.644 45.100 0.015 0.000 0.639 43 G HN 0.698 nan 8.290 nan 0.000 0.514 44 K N 1.263 121.654 120.400 -0.015 0.000 2.182 44 K HA 0.564 4.891 4.320 0.011 0.000 0.262 44 K C 0.396 176.989 176.600 -0.012 0.000 0.957 44 K CA -0.934 55.346 56.287 -0.012 0.000 0.842 44 K CB 0.652 33.147 32.500 -0.009 0.000 1.099 44 K HN -0.074 nan 8.250 nan 0.000 0.438 45 K N 3.860 124.253 120.400 -0.012 0.000 2.473 45 K HA -0.051 4.276 4.320 0.011 0.000 0.277 45 K C 0.110 176.708 176.600 -0.004 0.000 1.052 45 K CA 0.574 56.853 56.287 -0.013 0.000 1.114 45 K CB -0.035 32.456 32.500 -0.015 0.000 0.869 45 K HN 0.569 nan 8.250 nan 0.000 0.481 46 I N 6.241 126.812 120.570 0.001 0.000 2.575 46 I HA 0.047 4.224 4.170 0.011 0.000 0.285 46 I C -1.739 174.374 176.117 -0.007 0.000 1.085 46 I CA -1.839 59.467 61.300 0.011 0.000 1.403 46 I CB 0.717 38.732 38.000 0.025 0.000 1.409 46 I HN 0.393 nan 8.210 nan 0.000 0.557 47 P HA 0.203 nan 4.420 nan 0.000 0.292 47 P C -1.347 175.938 177.300 -0.024 0.000 1.283 47 P CA -0.578 62.514 63.100 -0.013 0.000 0.835 47 P CB 0.804 32.500 31.700 -0.006 0.000 1.017 48 K N -0.408 119.973 120.400 -0.032 0.000 3.974 48 K HA -0.103 4.224 4.320 0.011 0.000 0.280 48 K C 0.141 176.702 176.600 -0.066 0.000 0.949 48 K CA 0.442 56.704 56.287 -0.043 0.000 0.817 48 K CB -2.664 29.816 32.500 -0.033 0.000 1.535 48 K HN 0.497 nan 8.250 nan 0.000 0.444 49 V N -1.729 118.135 119.914 -0.083 0.000 2.743 49 V HA 0.427 4.553 4.120 0.011 0.000 0.301 49 V C 0.647 176.636 176.094 -0.175 0.000 1.057 49 V CA -0.650 61.570 62.300 -0.133 0.000 1.006 49 V CB 1.592 33.342 31.823 -0.121 0.000 1.024 49 V HN 0.366 nan 8.190 nan 0.000 0.473 50 E N 4.884 124.893 120.200 -0.319 0.000 2.283 50 E HA 0.431 4.788 4.350 0.011 0.000 0.278 50 E C -0.793 175.662 176.600 -0.242 0.000 1.027 50 E CA -0.593 55.603 56.400 -0.340 0.000 0.843 50 E CB 1.434 30.799 29.700 -0.560 0.000 1.062 50 E HN 0.619 nan 8.360 nan 0.000 0.401 51 M N 1.844 121.395 119.600 -0.083 0.000 2.364 51 M HA 0.205 4.692 4.480 0.011 0.000 0.334 51 M C 0.289 176.634 176.300 0.075 0.000 1.107 51 M CA -0.730 54.578 55.300 0.013 0.000 0.988 51 M CB 1.485 34.089 32.600 0.007 0.000 1.673 51 M HN 0.522 nan 8.290 nan 0.000 0.441 52 S N 1.140 116.921 115.700 0.136 0.000 2.606 52 S HA 0.196 4.673 4.470 0.011 0.000 0.257 52 S C -0.297 174.356 174.600 0.089 0.000 1.327 52 S CA -0.549 57.731 58.200 0.132 0.000 0.984 52 S CB 0.348 63.649 63.200 0.168 0.000 0.941 52 S HN 0.583 nan 8.310 nan 0.000 0.576 53 D N 1.164 121.605 120.400 0.069 0.000 2.434 53 D HA 0.137 4.784 4.640 0.011 0.000 0.252 53 D C 0.167 176.480 176.300 0.021 0.000 1.185 53 D CA 0.479 54.505 54.000 0.043 0.000 0.886 53 D CB 0.084 40.902 40.800 0.029 0.000 1.148 53 D HN 0.567 nan 8.370 nan 0.000 0.483 54 M N 2.223 121.843 119.600 0.035 0.000 2.250 54 M HA 0.032 4.519 4.480 0.011 0.000 0.337 54 M C 0.342 176.601 176.300 -0.068 0.000 1.161 54 M CA 0.882 56.190 55.300 0.013 0.000 1.088 54 M CB 0.410 33.073 32.600 0.105 0.000 1.639 54 M HN 0.327 nan 8.290 nan 0.000 0.447 55 S N 2.503 117.985 115.700 -0.362 0.000 2.998 55 S HA 0.907 5.384 4.470 0.011 0.000 0.323 55 S C -1.523 172.851 174.600 -0.376 0.000 1.141 55 S CA -0.787 57.180 58.200 -0.388 0.000 0.873 55 S CB 1.069 63.926 63.200 -0.572 0.000 1.315 55 S HN 0.647 nan 8.310 nan 0.000 0.637 56 F N -0.537 119.180 119.950 -0.388 0.000 2.685 56 F HA 0.853 5.385 4.527 0.008 0.000 0.315 56 F C -0.403 175.383 175.800 -0.022 0.000 1.126 56 F CA -0.901 56.900 58.000 -0.332 0.000 0.950 56 F CB 0.934 39.528 39.000 -0.677 0.000 1.360 56 F HN 0.368 nan 8.300 nan 0.000 0.469 57 S N 0.045 115.877 115.700 0.220 0.000 2.767 57 S HA 0.308 4.784 4.470 0.011 0.000 0.300 57 S C 0.862 175.429 174.600 -0.055 0.000 1.123 57 S CA -0.637 57.611 58.200 0.079 0.000 0.992 57 S CB 1.635 64.861 63.200 0.045 0.000 1.138 57 S HN 0.873 nan 8.310 nan 0.000 0.550 58 K N 1.172 121.476 120.400 -0.159 0.000 2.173 58 K HA -0.220 4.107 4.320 0.011 0.000 0.207 58 K C 0.953 177.273 176.600 -0.466 0.000 1.046 58 K CA 2.150 58.254 56.287 -0.305 0.000 0.929 58 K CB -0.333 32.038 32.500 -0.215 0.000 0.720 58 K HN 0.680 nan 8.250 nan 0.000 0.453 59 D N -1.930 118.305 120.400 -0.275 0.000 2.336 59 D HA -0.130 4.517 4.640 0.011 0.000 0.229 59 D C -0.046 176.178 176.300 -0.127 0.000 1.061 59 D CA 0.359 54.220 54.000 -0.231 0.000 0.875 59 D CB -0.463 40.293 40.800 -0.073 0.000 0.904 59 D HN 0.597 nan 8.370 nan 0.000 0.525 60 W N -0.294 120.982 121.300 -0.040 0.000 1.131 60 W HA -0.302 4.362 4.660 0.008 0.000 0.231 60 W C 0.572 176.858 176.519 -0.387 0.000 0.958 60 W CA 0.460 57.663 57.345 -0.238 0.000 0.376 60 W CB -2.139 27.141 29.460 -0.299 0.000 1.959 60 W HN 0.203 nan 8.180 nan 0.000 1.226 61 S N 1.304 116.991 115.700 -0.022 0.000 2.562 61 S HA 0.513 4.990 4.470 0.011 0.000 0.281 61 S C -0.151 174.335 174.600 -0.190 0.000 1.333 61 S CA -0.444 57.716 58.200 -0.068 0.000 1.052 61 S CB 0.650 63.860 63.200 0.017 0.000 0.884 61 S HN 0.083 nan 8.310 nan 0.000 0.506 62 F N 1.876 121.661 119.950 -0.275 0.000 2.370 62 F HA 0.619 5.151 4.527 0.009 0.000 0.319 62 F C 0.256 175.664 175.800 -0.653 0.000 1.129 62 F CA -0.429 57.265 58.000 -0.509 0.000 1.109 62 F CB 0.894 39.418 39.000 -0.793 0.000 1.262 62 F HN 0.802 nan 8.300 nan 0.000 0.534 63 Y N -0.013 120.196 120.300 -0.152 0.000 2.604 63 Y HA 0.752 5.310 4.550 0.013 0.000 0.331 63 Y C -1.906 174.126 175.900 0.220 0.000 1.158 63 Y CA -1.652 56.462 58.100 0.023 0.000 1.056 63 Y CB 1.233 39.677 38.460 -0.026 0.000 1.330 63 Y HN 0.623 nan 8.280 nan 0.000 0.457 64 I N 2.848 123.709 120.570 0.485 0.000 2.841 64 I HA 0.535 4.712 4.170 0.011 0.000 0.298 64 I C -2.216 174.152 176.117 0.419 0.000 1.304 64 I CA -1.094 60.434 61.300 0.381 0.000 1.019 64 I CB 2.196 40.367 38.000 0.284 0.000 1.282 64 I HN 0.811 nan 8.210 nan 0.000 0.432 65 L N 6.815 128.265 121.223 0.377 0.000 2.287 65 L HA 0.866 5.213 4.340 0.011 0.000 0.287 65 L C -0.563 176.443 176.870 0.227 0.000 1.022 65 L CA -0.069 54.971 54.840 0.334 0.000 0.814 65 L CB 1.180 43.398 42.059 0.265 0.000 1.217 65 L HN 0.637 nan 8.230 nan 0.000 0.420 66 A N 4.032 126.944 122.820 0.153 0.000 2.324 66 A HA 0.793 5.120 4.320 0.011 0.000 0.330 66 A C -1.184 176.440 177.584 0.066 0.000 1.165 66 A CA -0.260 51.817 52.037 0.066 0.000 0.813 66 A CB 0.439 19.439 19.000 -0.000 0.000 1.197 66 A HN 1.005 nan 8.150 nan 0.000 0.484 67 H N -1.446 117.572 119.070 -0.086 0.000 3.037 67 H HA 0.857 5.419 4.556 0.011 0.000 0.355 67 H C -0.824 174.437 175.328 -0.112 0.000 1.263 67 H CA -0.239 55.726 56.048 -0.138 0.000 1.129 67 H CB 1.679 31.359 29.762 -0.137 0.000 1.861 67 H HN 0.632 nan 8.280 nan 0.000 0.546 68 T N 0.708 115.205 114.554 -0.095 0.000 2.840 68 T HA 0.290 4.646 4.350 0.011 0.000 0.317 68 T C -1.263 173.428 174.700 -0.016 0.000 1.401 68 T CA -0.860 61.182 62.100 -0.095 0.000 1.028 68 T CB 1.409 70.215 68.868 -0.103 0.000 1.317 68 T HN 0.759 nan 8.240 nan 0.000 0.495 69 E N 1.812 122.029 120.200 0.028 0.000 2.415 69 E HA 0.512 4.868 4.350 0.011 0.000 0.262 69 E C -0.515 176.172 176.600 0.145 0.000 1.038 69 E CA 0.096 56.545 56.400 0.082 0.000 0.921 69 E CB 0.226 29.959 29.700 0.054 0.000 0.950 69 E HN 0.466 nan 8.360 nan 0.000 0.438 70 F N -1.724 118.130 119.950 -0.160 0.000 2.678 70 F HA 0.542 5.076 4.527 0.012 0.000 0.308 70 F C -1.344 174.339 175.800 -0.194 0.000 1.118 70 F CA -1.130 56.740 58.000 -0.217 0.000 0.959 70 F CB 1.151 39.855 39.000 -0.494 0.000 1.305 70 F HN 0.157 nan 8.300 nan 0.000 0.443 71 T N 4.690 118.961 114.554 -0.472 0.000 2.864 71 T HA 0.464 4.820 4.350 0.011 0.000 0.310 71 T C -2.871 171.535 174.700 -0.490 0.000 1.040 71 T CA -1.169 60.615 62.100 -0.528 0.000 0.977 71 T CB 1.247 69.995 68.868 -0.199 0.000 0.976 71 T HN 0.445 nan 8.240 nan 0.000 0.459 72 P HA 0.213 nan 4.420 nan 0.000 0.268 72 P C -0.034 177.288 177.300 0.037 0.000 1.205 72 P CA -0.093 62.873 63.100 -0.224 0.000 0.771 72 P CB 0.581 32.203 31.700 -0.130 0.000 0.858 73 T N -1.613 113.060 114.554 0.198 0.000 2.858 73 T HA 0.310 4.667 4.350 0.011 0.000 0.285 73 T C 1.049 175.849 174.700 0.167 0.000 1.052 73 T CA -0.667 61.519 62.100 0.143 0.000 1.009 73 T CB 1.239 70.178 68.868 0.119 0.000 1.241 73 T HN 0.197 nan 8.240 nan 0.000 0.542 74 E N 0.588 120.853 120.200 0.109 0.000 2.106 74 E HA -0.066 4.291 4.350 0.011 0.000 0.192 74 E C 2.068 178.726 176.600 0.097 0.000 0.984 74 E CA 2.054 58.509 56.400 0.092 0.000 0.806 74 E CB -0.291 29.444 29.700 0.058 0.000 0.750 74 E HN 0.907 nan 8.360 nan 0.000 0.458 75 T N -2.085 112.526 114.554 0.096 0.000 2.978 75 T HA 0.047 4.404 4.350 0.011 0.000 0.248 75 T C 0.644 175.395 174.700 0.084 0.000 1.018 75 T CA -0.424 61.721 62.100 0.075 0.000 1.026 75 T CB 0.161 69.056 68.868 0.045 0.000 1.032 75 T HN -0.216 nan 8.240 nan 0.000 0.485 76 D N 3.778 124.241 120.400 0.105 0.000 2.488 76 D HA 0.225 4.872 4.640 0.011 0.000 0.238 76 D C 0.557 176.908 176.300 0.086 0.000 1.138 76 D CA 0.770 54.795 54.000 0.041 0.000 0.873 76 D CB 1.235 42.078 40.800 0.071 0.000 1.183 76 D HN 0.605 nan 8.370 nan 0.000 0.458 77 T N -0.365 114.145 114.554 -0.074 0.000 2.932 77 T HA 0.656 5.013 4.350 0.011 0.000 0.289 77 T C -0.798 173.816 174.700 -0.144 0.000 1.039 77 T CA -0.715 61.445 62.100 0.099 0.000 1.024 77 T CB 1.045 70.000 68.868 0.145 0.000 1.090 77 T HN 0.244 nan 8.240 nan 0.000 0.496 78 Y N -0.232 120.299 120.300 0.385 0.000 2.512 78 Y HA 0.747 5.304 4.550 0.011 0.000 0.348 78 Y C 0.136 176.151 175.900 0.192 0.000 0.990 78 Y CA -0.892 57.357 58.100 0.249 0.000 1.033 78 Y CB 2.571 41.133 38.460 0.170 0.000 1.259 78 Y HN 1.208 nan 8.280 nan 0.000 0.461 79 A N 0.743 123.652 122.820 0.148 0.000 2.594 79 A HA 0.674 5.001 4.320 0.011 0.000 0.295 79 A C -1.867 175.668 177.584 -0.081 0.000 1.071 79 A CA -0.736 51.253 52.037 -0.080 0.000 0.685 79 A CB 1.166 19.901 19.000 -0.441 0.000 1.285 79 A HN 0.847 nan 8.150 nan 0.000 0.405 80 c N 1.174 119.710 118.600 -0.107 0.000 2.417 80 c HA 0.840 5.417 4.570 0.011 0.000 0.324 80 c C 0.004 174.028 174.090 -0.110 0.000 1.240 80 c CA -0.466 55.812 56.329 -0.085 0.000 1.632 80 c CB 0.608 43.091 42.510 -0.046 0.000 2.241 80 c HN 0.865 nan 8.230 nan 0.000 0.499 81 R N 4.614 125.058 120.500 -0.094 0.000 2.360 81 R HA 0.691 5.037 4.340 0.011 0.000 0.318 81 R C -1.622 174.632 176.300 -0.076 0.000 0.950 81 R CA -0.311 55.736 56.100 -0.089 0.000 0.837 81 R CB 1.347 31.599 30.300 -0.080 0.000 1.165 81 R HN 0.675 nan 8.270 nan 0.000 0.458 82 V N 4.774 124.645 119.914 -0.071 0.000 2.417 82 V HA 0.358 4.485 4.120 0.011 0.000 0.291 82 V C -0.299 175.759 176.094 -0.060 0.000 1.024 82 V CA -0.761 61.488 62.300 -0.085 0.000 0.861 82 V CB 1.613 33.370 31.823 -0.109 0.000 0.985 82 V HN 0.647 nan 8.190 nan 0.000 0.436 83 K N 4.423 124.785 120.400 -0.064 0.000 2.394 83 K HA 0.515 4.842 4.320 0.011 0.000 0.260 83 K C -1.068 175.533 176.600 0.002 0.000 0.967 83 K CA -0.535 55.736 56.287 -0.027 0.000 0.855 83 K CB 0.862 33.344 32.500 -0.029 0.000 1.101 83 K HN 0.950 nan 8.250 nan 0.000 0.433 84 H N 3.009 122.026 119.070 -0.088 0.000 2.930 84 H HA 0.115 4.678 4.556 0.011 0.000 0.371 84 H C -0.336 174.980 175.328 -0.021 0.000 1.169 84 H CA -0.533 55.464 56.048 -0.085 0.000 1.157 84 H CB 2.136 31.812 29.762 -0.143 0.000 1.789 84 H HN 0.730 nan 8.280 nan 0.000 0.547 85 D N 1.775 121.861 120.400 -0.523 0.000 2.228 85 D HA -0.164 4.483 4.640 0.011 0.000 0.203 85 D C 1.860 178.061 176.300 -0.165 0.000 0.988 85 D CA 1.823 55.636 54.000 -0.311 0.000 0.864 85 D CB 0.075 40.677 40.800 -0.330 0.000 0.928 85 D HN 0.564 nan 8.370 nan 0.000 0.469 86 S N -1.102 114.542 115.700 -0.093 0.000 2.522 86 S HA 0.001 4.478 4.470 0.011 0.000 0.227 86 S C 0.897 175.556 174.600 0.098 0.000 0.986 86 S CA 0.105 58.374 58.200 0.115 0.000 0.929 86 S CB -0.033 63.372 63.200 0.341 0.000 0.769 86 S HN 0.107 nan 8.310 nan 0.000 0.529 87 M N 0.573 120.217 119.600 0.074 0.000 2.321 87 M HA 0.602 5.089 4.480 0.011 0.000 0.315 87 M C 1.070 177.384 176.300 0.024 0.000 1.052 87 M CA -0.415 54.917 55.300 0.054 0.000 0.936 87 M CB 2.036 34.674 32.600 0.063 0.000 1.639 87 M HN 0.079 nan 8.290 nan 0.000 0.433 88 A N 1.827 124.660 122.820 0.021 0.000 1.908 88 A HA -0.039 4.288 4.320 0.011 0.000 0.218 88 A C 0.727 178.317 177.584 0.009 0.000 1.181 88 A CA 1.540 53.584 52.037 0.011 0.000 0.627 88 A CB -0.025 18.983 19.000 0.013 0.000 0.818 88 A HN 0.777 nan 8.150 nan 0.000 0.445 89 E N -0.855 119.353 120.200 0.015 0.000 2.277 89 E HA 0.466 4.823 4.350 0.011 0.000 0.266 89 E C -2.804 173.803 176.600 0.011 0.000 0.901 89 E CA -2.494 53.912 56.400 0.011 0.000 0.782 89 E CB 0.720 30.429 29.700 0.014 0.000 1.228 89 E HN 0.041 nan 8.360 nan 0.000 0.424 90 P HA 0.011 nan 4.420 nan 0.000 0.267 90 P C -0.594 176.705 177.300 -0.002 0.000 1.201 90 P CA 0.204 63.301 63.100 -0.005 0.000 0.775 90 P CB 0.453 32.145 31.700 -0.013 0.000 0.854 91 K N 0.954 121.348 120.400 -0.011 0.000 2.323 91 K HA 0.464 4.791 4.320 0.011 0.000 0.259 91 K C -1.049 175.533 176.600 -0.030 0.000 0.947 91 K CA -0.364 55.920 56.287 -0.005 0.000 0.819 91 K CB 0.836 33.338 32.500 0.004 0.000 1.109 91 K HN 0.283 nan 8.250 nan 0.000 0.429 92 T N 3.102 117.636 114.554 -0.033 0.000 2.794 92 T HA 0.416 4.773 4.350 0.011 0.000 0.280 92 T C -0.991 173.652 174.700 -0.095 0.000 0.987 92 T CA -0.616 61.413 62.100 -0.117 0.000 0.993 92 T CB 1.275 70.034 68.868 -0.180 0.000 0.939 92 T HN 0.305 nan 8.240 nan 0.000 0.449 93 V N 3.877 123.711 119.914 -0.134 0.000 2.540 93 V HA 0.433 4.560 4.120 0.011 0.000 0.302 93 V C -1.124 174.924 176.094 -0.077 0.000 1.035 93 V CA -1.038 61.254 62.300 -0.013 0.000 0.873 93 V CB 1.277 33.134 31.823 0.056 0.000 0.992 93 V HN 0.790 nan 8.190 nan 0.000 0.428 94 Y N 1.824 122.190 120.300 0.109 0.000 2.320 94 Y HA 0.368 4.926 4.550 0.012 0.000 0.324 94 Y C 0.004 176.032 175.900 0.214 0.000 1.190 94 Y CA -0.322 57.870 58.100 0.153 0.000 1.215 94 Y CB 0.953 39.479 38.460 0.111 0.000 1.221 94 Y HN 0.766 nan 8.280 nan 0.000 0.486 95 W N 4.967 126.406 121.300 0.232 0.000 2.303 95 W HA 0.223 4.890 4.660 0.012 0.000 0.318 95 W C -0.754 175.887 176.519 0.203 0.000 1.362 95 W CA -0.473 56.979 57.345 0.179 0.000 1.234 95 W CB 0.386 29.933 29.460 0.145 0.000 1.248 95 W HN 0.427 nan 8.180 nan 0.000 0.546 96 D N 5.827 125.986 120.400 -0.401 0.000 2.502 96 D HA 0.167 4.814 4.640 0.011 0.000 0.249 96 D C 1.151 176.982 176.300 -0.782 0.000 1.092 96 D CA -0.602 53.113 54.000 -0.475 0.000 0.839 96 D CB 1.463 42.163 40.800 -0.166 0.000 1.264 96 D HN 0.688 nan 8.370 nan 0.000 0.511 97 R N 2.296 122.277 120.500 -0.865 0.000 2.235 97 R HA -0.027 4.320 4.340 0.011 0.000 0.213 97 R C 0.223 176.386 176.300 -0.227 0.000 1.059 97 R CA 0.645 56.320 56.100 -0.709 0.000 0.997 97 R CB 0.060 30.035 30.300 -0.541 0.000 0.884 97 R HN 0.125 nan 8.270 nan 0.000 0.462 98 D N 0.506 120.802 120.400 -0.173 0.000 2.722 98 D HA 0.282 4.929 4.640 0.011 0.000 0.239 98 D C -0.424 175.850 176.300 -0.043 0.000 1.249 98 D CA -0.040 53.920 54.000 -0.067 0.000 0.830 98 D CB 0.191 40.962 40.800 -0.048 0.000 1.025 98 D HN 0.198 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.577 119.600 -0.039 0.000 2.572 99 M HA 0.000 4.487 4.480 0.011 0.000 0.227 99 M CA 0.000 55.309 55.300 0.016 0.000 0.988 99 M CB 0.000 32.604 32.600 0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411